smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C(=O)[O-])C(=O)NC1CCC1 215192782 534386361 /nfs/dbraw/zinc/38/63/61/534386361.db2.gz TXMPKSOHDTVPGL-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM Cc1cc(C=O)nn1[C@H](C)C(=O)[O-] 675068839 537777013 /nfs/dbraw/zinc/77/70/13/537777013.db2.gz RZDWXEJTCVIYPU-ZCFIWIBFSA-N -1 0 182.179 0.650 10 0 ACAERM Cc1cc(C=O)nn1[C@@H](C)C(=O)[O-] 675068836 537777065 /nfs/dbraw/zinc/77/70/65/537777065.db2.gz RZDWXEJTCVIYPU-LURJTMIESA-N -1 0 182.179 0.650 10 0 ACAERM Cc1nn([C@@H](C)C(=O)[O-])cc1C=O 675068422 537777397 /nfs/dbraw/zinc/77/73/97/537777397.db2.gz QQFDTFYSKHCYDN-LURJTMIESA-N -1 0 182.179 0.650 10 0 ACAERM CCN(C)CC(F)(F)C(=O)[O-] 17533401 537777505 /nfs/dbraw/zinc/77/75/05/537777505.db2.gz WSDZNXLBHOQRHV-UHFFFAOYSA-N -1 0 167.155 0.658 10 0 ACAERM Cc1cn(CCC(=O)[O-])nc1C=O 675067754 537777674 /nfs/dbraw/zinc/77/76/74/537777674.db2.gz JHLFMYYZJBTNEI-UHFFFAOYSA-N -1 0 182.179 0.479 10 0 ACAERM N=c1nc2[nH][n-]cc-2c(OC2CC2)n1 675068219 537778368 /nfs/dbraw/zinc/77/83/68/537778368.db2.gz VASFQTJIPHGNGZ-UHFFFAOYSA-N -1 0 191.194 0.258 10 0 ACAERM Cc1cn(CCCC(=O)[O-])nc1C=O 675067760 537779218 /nfs/dbraw/zinc/77/92/18/537779218.db2.gz JIZPTBUXGCXMPZ-UHFFFAOYSA-N -1 0 196.206 0.869 10 0 ACAERM CCc1[n-]oc(=O)c1C(=O)OC 675068451 537779313 /nfs/dbraw/zinc/77/93/13/537779313.db2.gz XZKXOULIRBJDLN-UHFFFAOYSA-N -1 0 171.152 0.729 10 0 ACAERM Cc1cc(C=O)nn1CCCC(=O)[O-] 675067944 537779411 /nfs/dbraw/zinc/77/94/11/537779411.db2.gz MQOJWDNUWLQNMR-UHFFFAOYSA-N -1 0 196.206 0.869 10 0 ACAERM Cc1cc(C=O)nn1CCC(=O)[O-] 675068853 537779442 /nfs/dbraw/zinc/77/94/42/537779442.db2.gz SHIVNWQYCKYORE-UHFFFAOYSA-N -1 0 182.179 0.479 10 0 ACAERM Cc1nn([C@H](C)C(=O)[O-])cc1C=O 675068423 537779507 /nfs/dbraw/zinc/77/95/07/537779507.db2.gz QQFDTFYSKHCYDN-ZCFIWIBFSA-N -1 0 182.179 0.650 10 0 ACAERM O=Cc1ccn(CCCCC(=O)[O-])n1 675068928 537779553 /nfs/dbraw/zinc/77/95/53/537779553.db2.gz USRSXKYFWHGFKV-UHFFFAOYSA-N -1 0 196.206 0.951 10 0 ACAERM Cc1nn(CCCC(=O)[O-])cc1C=O 675069688 537781935 /nfs/dbraw/zinc/78/19/35/537781935.db2.gz ZRNAFSKGJUXQCU-UHFFFAOYSA-N -1 0 196.206 0.869 10 0 ACAERM CC[C@@H](C(=O)[O-])n1ccc(C=O)n1 675069474 537782513 /nfs/dbraw/zinc/78/25/13/537782513.db2.gz YADQAOACVDOETK-ZETCQYMHSA-N -1 0 182.179 0.731 10 0 ACAERM CC[C@H](C(=O)[O-])n1ccc(C=O)n1 675069468 537782581 /nfs/dbraw/zinc/78/25/81/537782581.db2.gz YADQAOACVDOETK-SSDOTTSWSA-N -1 0 182.179 0.731 10 0 ACAERM CC[C@]1(C(=O)[O-])CCNC(=O)C1 675074635 537788820 /nfs/dbraw/zinc/78/88/20/537788820.db2.gz GZMFFFYCONHLRY-QMMMGPOBSA-N -1 0 171.196 0.377 10 0 ACAERM CCN(C)c1cc(C)nc(C(=O)[O-])n1 675072450 537789331 /nfs/dbraw/zinc/78/93/31/537789331.db2.gz CMWAJNMGJWZYIP-UHFFFAOYSA-N -1 0 195.222 0.939 10 0 ACAERM CCC[C@]1(C(=O)[O-])CCNC(=O)C1 675074599 537790185 /nfs/dbraw/zinc/79/01/85/537790185.db2.gz GKKFEUYYJNTSTH-VIFPVBQESA-N -1 0 185.223 0.768 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCNC(=O)C1 675074632 537790560 /nfs/dbraw/zinc/79/05/60/537790560.db2.gz GZMFFFYCONHLRY-MRVPVSSYSA-N -1 0 171.196 0.377 10 0 ACAERM CCN1CCn2ncc(C(=O)[O-])c21 675073476 537790593 /nfs/dbraw/zinc/79/05/93/537790593.db2.gz JSKMEABDQPPULY-UHFFFAOYSA-N -1 0 181.195 0.421 10 0 ACAERM CCC[C@@]1(C(=O)[O-])CCNC(=O)C1 675074598 537790945 /nfs/dbraw/zinc/79/09/45/537790945.db2.gz GKKFEUYYJNTSTH-SECBINFHSA-N -1 0 185.223 0.768 10 0 ACAERM CC(C)N1CCn2ncc(C(=O)[O-])c21 675073266 537791134 /nfs/dbraw/zinc/79/11/34/537791134.db2.gz IGALRGLYWZJZBH-UHFFFAOYSA-N -1 0 195.222 0.810 10 0 ACAERM CCc1nsc(N)c1C(=O)[O-] 675075655 537793074 /nfs/dbraw/zinc/79/30/74/537793074.db2.gz CULVTRDHXIUJDV-UHFFFAOYSA-N -1 0 172.209 0.986 10 0 ACAERM O=[S@@]([O-])c1ccccc1O 34253230 537793818 /nfs/dbraw/zinc/79/38/18/537793818.db2.gz IWJWXGOENTVZGD-UHFFFAOYSA-N -1 0 158.178 0.973 10 0 ACAERM Nc1cc2c(c(C(=O)[O-])c1)CCN2 675079842 537803711 /nfs/dbraw/zinc/80/37/11/537803711.db2.gz JIRFLGCNSGCYHU-UHFFFAOYSA-N -1 0 178.191 0.935 10 0 ACAERM O=C([O-])[C@H]1CCO[C@@]12CCOC2 675080286 537803735 /nfs/dbraw/zinc/80/37/35/537803735.db2.gz NKODBCQHJGMRRI-HTRCEHHLSA-N -1 0 172.180 0.267 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@]12CCOC2 675080289 537804357 /nfs/dbraw/zinc/80/43/57/537804357.db2.gz NKODBCQHJGMRRI-XPUUQOCRSA-N -1 0 172.180 0.267 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@@]12CCOC2 675080287 537804745 /nfs/dbraw/zinc/80/47/45/537804745.db2.gz NKODBCQHJGMRRI-POYBYMJQSA-N -1 0 172.180 0.267 10 0 ACAERM O=C([O-])[C@H]1CCO[C@]12CCOC2 675080288 537805841 /nfs/dbraw/zinc/80/58/41/537805841.db2.gz NKODBCQHJGMRRI-SVRRBLITSA-N -1 0 172.180 0.267 10 0 ACAERM O=C([O-])CN(CC1CC1)C(=O)C1CC1 36884256 537807443 /nfs/dbraw/zinc/80/74/43/537807443.db2.gz AVZNEOBEXXYVKT-UHFFFAOYSA-N -1 0 197.234 0.720 10 0 ACAERM Nc1ccc2cn(CC(=O)[O-])nc2c1 685939348 537813367 /nfs/dbraw/zinc/81/33/67/537813367.db2.gz KVRWKXZQXKXKGU-UHFFFAOYSA-N -1 0 191.190 0.703 10 0 ACAERM O=C1C=C([O-])C(F)(F)CC1 685945579 537813781 /nfs/dbraw/zinc/81/37/81/537813781.db2.gz LZEJWJHWESNWCI-UHFFFAOYSA-N -1 0 148.108 0.944 10 0 ACAERM CCCc1nnc(NC(C)=O)[n-]c1=O 685945979 537815325 /nfs/dbraw/zinc/81/53/25/537815325.db2.gz HYICODPHDDVQNX-UHFFFAOYSA-N -1 0 196.210 0.488 10 0 ACAERM CCC(=O)Nc1nnc(C)c(=O)[n-]1 685946509 537815583 /nfs/dbraw/zinc/81/55/83/537815583.db2.gz RSPYAUDFDYBCBK-UHFFFAOYSA-N -1 0 182.183 0.234 10 0 ACAERM CCCC(=O)Nc1nnc(C)c(=O)[n-]1 685945873 537815844 /nfs/dbraw/zinc/81/58/44/537815844.db2.gz DEFMKUGAEOKCFB-UHFFFAOYSA-N -1 0 196.210 0.624 10 0 ACAERM Cc1nnc(NC(=O)C2CC2)[n-]c1=O 685945980 537815872 /nfs/dbraw/zinc/81/58/72/537815872.db2.gz HYYUEHQHUMTHHJ-UHFFFAOYSA-N -1 0 194.194 0.234 10 0 ACAERM CC(=O)Nc1nnc(C(C)C)c(=O)[n-]1 685946508 537816978 /nfs/dbraw/zinc/81/69/78/537816978.db2.gz RQJPWMFMUMFXOM-UHFFFAOYSA-N -1 0 196.210 0.659 10 0 ACAERM CC(C)c1nnc(N)[n-]c1=O 685946909 537819421 /nfs/dbraw/zinc/81/94/21/537819421.db2.gz XAABOMCZPNEZQT-UHFFFAOYSA-N -1 0 154.173 0.283 10 0 ACAERM Cc1nnc(NC(=O)C(C)C)[n-]c1=O 685946727 537820325 /nfs/dbraw/zinc/82/03/25/537820325.db2.gz VLKPTMROADOALF-UHFFFAOYSA-N -1 0 196.210 0.480 10 0 ACAERM CCC(=O)N(CC(=O)[O-])CC1CC1 37507338 537820501 /nfs/dbraw/zinc/82/05/01/537820501.db2.gz UOTYMFSBCAMZLS-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM CC(=O)N[C@@H]1C[C@@H]2C[C@H](C(=O)[O-])C[C@@H]21 685948128 537822129 /nfs/dbraw/zinc/82/21/29/537822129.db2.gz YIBOITORZZVHCF-XSPKLOCKSA-N -1 0 197.234 0.622 10 0 ACAERM CC(=O)N[C@@H]1C[C@@H]2C[C@@H](C(=O)[O-])C[C@@H]21 685948127 537822195 /nfs/dbraw/zinc/82/21/95/537822195.db2.gz YIBOITORZZVHCF-UYXSQOIJSA-N -1 0 197.234 0.622 10 0 ACAERM CC(=O)N[C@@H]1C[C@@H]2C[C@H](C(=O)[O-])C[C@H]21 685948126 537822645 /nfs/dbraw/zinc/82/26/45/537822645.db2.gz YIBOITORZZVHCF-RBXMUDONSA-N -1 0 197.234 0.622 10 0 ACAERM CC(=O)N[C@@H]1C[C@@H]2C[C@@H](C(=O)[O-])C[C@H]21 685948125 537824149 /nfs/dbraw/zinc/82/41/49/537824149.db2.gz YIBOITORZZVHCF-JQCXWYLXSA-N -1 0 197.234 0.622 10 0 ACAERM O=Cc1cc(C(=O)[O-])no1 39060832 537829962 /nfs/dbraw/zinc/82/99/62/537829962.db2.gz OKWIVAGIAIZCSZ-UHFFFAOYSA-N -1 0 141.082 0.185 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1ccoc1 685952586 537834698 /nfs/dbraw/zinc/83/46/98/537834698.db2.gz AQTDCPLZNUYTQE-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM COC(=O)c1[n-]nnc1C(F)F 685952885 537835552 /nfs/dbraw/zinc/83/55/52/537835552.db2.gz FFDZYSHRZUGIDA-UHFFFAOYSA-N -1 0 177.110 0.529 10 0 ACAERM CCCCc1n[nH]nc1C(=O)[O-] 685952564 537836257 /nfs/dbraw/zinc/83/62/57/537836257.db2.gz AKVHKEFUNRQZCO-UHFFFAOYSA-N -1 0 169.184 0.846 10 0 ACAERM O=[S@@]([O-])c1ccc(O)cc1 39235676 537836323 /nfs/dbraw/zinc/83/63/23/537836323.db2.gz FDHHGMAXJRGHET-UHFFFAOYSA-N -1 0 158.178 0.973 10 0 ACAERM COC(C)(C)c1n[nH]nc1C(=O)[O-] 685952788 537836674 /nfs/dbraw/zinc/83/66/74/537836674.db2.gz CEGKOPDGVZKEPK-UHFFFAOYSA-N -1 0 185.183 0.384 10 0 ACAERM CC1(c2n[nH]nc2C(=O)[O-])CCC1 685953589 537841254 /nfs/dbraw/zinc/84/12/54/537841254.db2.gz MRZHOLOGSOHQDP-UHFFFAOYSA-N -1 0 181.195 0.945 10 0 ACAERM O=[S@@]([O-])c1ccco1 39233661 537838590 /nfs/dbraw/zinc/83/85/90/537838590.db2.gz DCPSBASPZDPTFL-UHFFFAOYSA-N -1 0 132.140 0.860 10 0 ACAERM COC[C@H](C)c1n[nH]nc1C(=O)[O-] 685953910 537838809 /nfs/dbraw/zinc/83/88/09/537838809.db2.gz ORYBSHQEJXONDF-BYPYZUCNSA-N -1 0 185.183 0.253 10 0 ACAERM CCN1CC[C@@H]1c1n[nH]nc1C(=O)[O-] 685953126 537838979 /nfs/dbraw/zinc/83/89/79/537838979.db2.gz GIIRRXCHNVNBKR-RXMQYKEDSA-N -1 0 196.210 0.270 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@@H]1CCCOC1 685953846 537839447 /nfs/dbraw/zinc/83/94/47/537839447.db2.gz NTBPCOOSFRTKSL-RXMQYKEDSA-N -1 0 197.194 0.397 10 0 ACAERM Cc1c[nH]cc1-c1n[nH]nc1C(=O)[O-] 685953582 537840161 /nfs/dbraw/zinc/84/01/61/537840161.db2.gz MLIXMERQDJYCDD-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@H]1CCCOC1 685953847 537840598 /nfs/dbraw/zinc/84/05/98/537840598.db2.gz NTBPCOOSFRTKSL-YFKPBYRVSA-N -1 0 197.194 0.397 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1cnns1 685953411 537840713 /nfs/dbraw/zinc/84/07/13/537840713.db2.gz JXNDNZXNFOCRGM-UHFFFAOYSA-N -1 0 197.179 0.021 10 0 ACAERM CCN1CC[C@H]1c1n[nH]nc1C(=O)[O-] 685953128 537842097 /nfs/dbraw/zinc/84/20/97/537842097.db2.gz GIIRRXCHNVNBKR-YFKPBYRVSA-N -1 0 196.210 0.270 10 0 ACAERM CCO[C@@H](CC)c1n[nH]nc1C(=O)[O-] 685953178 537842206 /nfs/dbraw/zinc/84/22/06/537842206.db2.gz GZNSKWHTJVJQLO-YFKPBYRVSA-N -1 0 199.210 0.991 10 0 ACAERM CCO[C@H](CC)c1n[nH]nc1C(=O)[O-] 685953177 537842542 /nfs/dbraw/zinc/84/25/42/537842542.db2.gz GZNSKWHTJVJQLO-RXMQYKEDSA-N -1 0 199.210 0.991 10 0 ACAERM COC(=O)c1[n-]nnc1[C@@H](F)OC 685954056 537843570 /nfs/dbraw/zinc/84/35/70/537843570.db2.gz QAVQVPSEJDKJBC-YFKPBYRVSA-N -1 0 189.146 0.206 10 0 ACAERM CCc1nc(COC)ncc1C(=O)[O-] 43558312 537844380 /nfs/dbraw/zinc/84/43/80/537844380.db2.gz TWENVKKYQRXVQC-UHFFFAOYSA-N -1 0 196.206 0.884 10 0 ACAERM CCOCCc1n[nH]nc1C(=O)[O-] 685954356 537844612 /nfs/dbraw/zinc/84/46/12/537844612.db2.gz REGGOYBOLZLPSU-UHFFFAOYSA-N -1 0 185.183 0.082 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1cc(F)c[nH]1 685953968 537844763 /nfs/dbraw/zinc/84/47/63/537844763.db2.gz PHINBBSXROBGAH-UHFFFAOYSA-N -1 0 196.141 0.637 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@@H]1CC12CC2 685953931 537844832 /nfs/dbraw/zinc/84/48/32/537844832.db2.gz OYVHGFOPKVDOAW-BYPYZUCNSA-N -1 0 179.179 0.770 10 0 ACAERM CN1CCC[C@@H]1c1n[nH]nc1C(=O)[O-] 685954062 537844979 /nfs/dbraw/zinc/84/49/79/537844979.db2.gz QCENLXMQGIENKR-RXMQYKEDSA-N -1 0 196.210 0.270 10 0 ACAERM CO[C@H](F)c1n[nH]nc1C(=O)[O-] 685953982 537845149 /nfs/dbraw/zinc/84/51/49/537845149.db2.gz PTTAHSJEAKICLZ-BYPYZUCNSA-N -1 0 175.119 0.117 10 0 ACAERM COC(=O)c1[n-]nnc1[C@H](F)OC 685954046 537845472 /nfs/dbraw/zinc/84/54/72/537845472.db2.gz QAVQVPSEJDKJBC-RXMQYKEDSA-N -1 0 189.146 0.206 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@@H]1CCCO1 685954067 537845545 /nfs/dbraw/zinc/84/55/45/537845545.db2.gz KYGYFNVIUGCGKY-BYPYZUCNSA-N -1 0 183.167 0.354 10 0 ACAERM COC[C@@H](C)c1n[nH]nc1C(=O)[O-] 685953912 537845869 /nfs/dbraw/zinc/84/58/69/537845869.db2.gz ORYBSHQEJXONDF-SCSAIBSYSA-N -1 0 185.183 0.253 10 0 ACAERM CO[C@@H](F)c1n[nH]nc1C(=O)[O-] 685954007 537845882 /nfs/dbraw/zinc/84/58/82/537845882.db2.gz PTTAHSJEAKICLZ-SCSAIBSYSA-N -1 0 175.119 0.117 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@H]1CC12CC2 685953940 537845939 /nfs/dbraw/zinc/84/59/39/537845939.db2.gz OYVHGFOPKVDOAW-SCSAIBSYSA-N -1 0 179.179 0.770 10 0 ACAERM CN1CCC[C@H]1c1n[nH]nc1C(=O)[O-] 685954064 537846408 /nfs/dbraw/zinc/84/64/08/537846408.db2.gz QCENLXMQGIENKR-YFKPBYRVSA-N -1 0 196.210 0.270 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@H]1CCCO1 685954071 537846489 /nfs/dbraw/zinc/84/64/89/537846489.db2.gz KYGYFNVIUGCGKY-SCSAIBSYSA-N -1 0 183.167 0.354 10 0 ACAERM COC(=O)c1n[nH]nc1[C@H]1CC12CC2 685954509 537846986 /nfs/dbraw/zinc/84/69/86/537846986.db2.gz TUXSRKMWOOIXKF-RXMQYKEDSA-N -1 0 193.206 0.859 10 0 ACAERM COC(=O)c1n[nH]nc1[C@H]1C[C@H]1C 685954475 537847173 /nfs/dbraw/zinc/84/71/73/537847173.db2.gz SKDAETONFLGSPA-UHNVWZDZSA-N -1 0 181.195 0.715 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@@H]1CCOC1 685954497 537848286 /nfs/dbraw/zinc/84/82/86/537848286.db2.gz SRZPSZDEVPRIEV-SCSAIBSYSA-N -1 0 183.167 0.007 10 0 ACAERM COC(=O)c1n[nH]nc1[C@@H]1C[C@H]1C 685954474 537848789 /nfs/dbraw/zinc/84/87/89/537848789.db2.gz SKDAETONFLGSPA-RFZPGFLSSA-N -1 0 181.195 0.715 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@@H]1CCCCO1 685954543 537848930 /nfs/dbraw/zinc/84/89/30/537848930.db2.gz UCSQVLDVXRABSN-YFKPBYRVSA-N -1 0 197.194 0.745 10 0 ACAERM C[C@H]1OCC[C@@H]1c1n[nH]nc1C(=O)[O-] 685955023 537852241 /nfs/dbraw/zinc/85/22/41/537852241.db2.gz YWJVWBFBTXMKBW-UHNVWZDZSA-N -1 0 197.194 0.395 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@H]1CCCCO1 685954539 537849126 /nfs/dbraw/zinc/84/91/26/537849126.db2.gz UCSQVLDVXRABSN-RXMQYKEDSA-N -1 0 197.194 0.745 10 0 ACAERM CCCCc1n[nH]nc1C(=O)OC 685954479 537849146 /nfs/dbraw/zinc/84/91/46/537849146.db2.gz SMCAVAUFZMGXSA-UHFFFAOYSA-N -1 0 183.211 0.934 10 0 ACAERM O=C([O-])c1n[nH]nc1[C@H]1CCOC1 685954491 537849273 /nfs/dbraw/zinc/84/92/73/537849273.db2.gz SRZPSZDEVPRIEV-BYPYZUCNSA-N -1 0 183.167 0.007 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1csnn1 685954481 537849439 /nfs/dbraw/zinc/84/94/39/537849439.db2.gz NDQAADPSVSPYAH-UHFFFAOYSA-N -1 0 197.179 0.021 10 0 ACAERM COC(=O)c1n[nH]nc1[C@@H]1CC12CC2 685954513 537849485 /nfs/dbraw/zinc/84/94/85/537849485.db2.gz TUXSRKMWOOIXKF-YFKPBYRVSA-N -1 0 193.206 0.859 10 0 ACAERM COC(=O)c1n[nH]nc1[C@H]1C[C@@H]1C 685954477 537849605 /nfs/dbraw/zinc/84/96/05/537849605.db2.gz SKDAETONFLGSPA-WHFBIAKZSA-N -1 0 181.195 0.715 10 0 ACAERM C[C@@H]1C[C@H]1c1n[nH]nc1C(=O)[O-] 685955365 537850464 /nfs/dbraw/zinc/85/04/64/537850464.db2.gz YJZONMMFLQMTBF-QWWZWVQMSA-N -1 0 167.168 0.626 10 0 ACAERM O=C([O-])C(F)(F)CN1C[C@H]2C[C@H]2C1 685955837 537850687 /nfs/dbraw/zinc/85/06/87/537850687.db2.gz FBWITLLZJZZVMT-OLQVQODUSA-N -1 0 191.177 0.658 10 0 ACAERM O=C([O-])C(F)(F)COCC(F)F 685955392 537850934 /nfs/dbraw/zinc/85/09/34/537850934.db2.gz DAYKDZXTMXBUCY-UHFFFAOYSA-N -1 0 190.092 0.988 10 0 ACAERM COC[C@H](C)OCC(F)(F)C(=O)[O-] 685956120 537851069 /nfs/dbraw/zinc/85/10/69/537851069.db2.gz XQBALIYPMVPRAU-YFKPBYRVSA-N -1 0 198.165 0.758 10 0 ACAERM C[C@H](O)[C@H](C)NCC(F)(F)C(=O)[O-] 685956025 537851245 /nfs/dbraw/zinc/85/12/45/537851245.db2.gz JQVQSKGOSDAISA-WHFBIAKZSA-N -1 0 197.181 0.065 10 0 ACAERM C[C@H]1C[C@H]1c1n[nH]nc1C(=O)[O-] 685955364 537851328 /nfs/dbraw/zinc/85/13/28/537851328.db2.gz YJZONMMFLQMTBF-IUYQGCFVSA-N -1 0 167.168 0.626 10 0 ACAERM O=C([O-])c1n[nH]nc1CC(F)(F)F 685955162 537851342 /nfs/dbraw/zinc/85/13/42/537851342.db2.gz VFLMINIDYKEJCE-UHFFFAOYSA-N -1 0 195.100 0.608 10 0 ACAERM C[C@@H]1C[C@@H]1c1n[nH]nc1C(=O)[O-] 685955361 537851499 /nfs/dbraw/zinc/85/14/99/537851499.db2.gz YJZONMMFLQMTBF-DMTCNVIQSA-N -1 0 167.168 0.626 10 0 ACAERM C[C@H](NCC(F)(F)C(=O)[O-])[C@@H](C)O 685956022 537851530 /nfs/dbraw/zinc/85/15/30/537851530.db2.gz JQVQSKGOSDAISA-CRCLSJGQSA-N -1 0 197.181 0.065 10 0 ACAERM C[C@H](O)[C@@H](C)NCC(F)(F)C(=O)[O-] 685956024 537851548 /nfs/dbraw/zinc/85/15/48/537851548.db2.gz JQVQSKGOSDAISA-UHNVWZDZSA-N -1 0 197.181 0.065 10 0 ACAERM C[C@H]1C[C@@H]1c1n[nH]nc1C(=O)[O-] 685955363 537851612 /nfs/dbraw/zinc/85/16/12/537851612.db2.gz YJZONMMFLQMTBF-IMJSIDKUSA-N -1 0 167.168 0.626 10 0 ACAERM C[C@@H](O)[C@@H](C)NCC(F)(F)C(=O)[O-] 685956023 537851730 /nfs/dbraw/zinc/85/17/30/537851730.db2.gz JQVQSKGOSDAISA-RFZPGFLSSA-N -1 0 197.181 0.065 10 0 ACAERM O=C([O-])C(F)(F)CO[C@H]1CCOC1 685955753 537851740 /nfs/dbraw/zinc/85/17/40/537851740.db2.gz RDLRJVPBZWORQN-YFKPBYRVSA-N -1 0 196.149 0.512 10 0 ACAERM O=C([O-])C(F)(F)CNN1CCCC1 685955928 537851859 /nfs/dbraw/zinc/85/18/59/537851859.db2.gz UEKNFDBABHQTGL-UHFFFAOYSA-N -1 0 194.181 0.307 10 0 ACAERM COC[C@@H](C)OCC(F)(F)C(=O)[O-] 685956119 537851865 /nfs/dbraw/zinc/85/18/65/537851865.db2.gz XQBALIYPMVPRAU-RXMQYKEDSA-N -1 0 198.165 0.758 10 0 ACAERM C[C@H]1OCC[C@H]1c1n[nH]nc1C(=O)[O-] 685955022 537851971 /nfs/dbraw/zinc/85/19/71/537851971.db2.gz YWJVWBFBTXMKBW-RFZPGFLSSA-N -1 0 197.194 0.395 10 0 ACAERM COCCOCC(F)(F)C(=O)[O-] 685955517 537852337 /nfs/dbraw/zinc/85/23/37/537852337.db2.gz GRWQRTYUIHMNDO-UHFFFAOYSA-N -1 0 184.138 0.369 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1nncs1 685955025 537852359 /nfs/dbraw/zinc/85/23/59/537852359.db2.gz ZBVKQMRNKMRMNA-UHFFFAOYSA-N -1 0 197.179 0.021 10 0 ACAERM C[C@@H]1OCC[C@@H]1c1n[nH]nc1C(=O)[O-] 685955024 537852608 /nfs/dbraw/zinc/85/26/08/537852608.db2.gz YWJVWBFBTXMKBW-WHFBIAKZSA-N -1 0 197.194 0.395 10 0 ACAERM COCCCOCC(F)(F)C(=O)[O-] 685955613 537852908 /nfs/dbraw/zinc/85/29/08/537852908.db2.gz LCQASVPUGDMHQL-UHFFFAOYSA-N -1 0 198.165 0.759 10 0 ACAERM CCCONCC(F)(F)C(=O)[O-] 685955278 537853094 /nfs/dbraw/zinc/85/30/94/537853094.db2.gz BKCAGDQBKWUMJR-UHFFFAOYSA-N -1 0 183.154 0.638 10 0 ACAERM C[C@@H]1OCC[C@H]1c1n[nH]nc1C(=O)[O-] 685955021 537853103 /nfs/dbraw/zinc/85/31/03/537853103.db2.gz YWJVWBFBTXMKBW-CRCLSJGQSA-N -1 0 197.194 0.395 10 0 ACAERM O=C([O-])C(F)(F)COC1CC1 685955614 537853329 /nfs/dbraw/zinc/85/33/29/537853329.db2.gz LDITWTZAJJBMDI-UHFFFAOYSA-N -1 0 166.123 0.885 10 0 ACAERM O=C([O-])C(F)(F)CO[C@@H]1CCOC1 685955752 537853342 /nfs/dbraw/zinc/85/33/42/537853342.db2.gz RDLRJVPBZWORQN-RXMQYKEDSA-N -1 0 196.149 0.512 10 0 ACAERM CCOCCOCC(F)(F)C(=O)[O-] 685955339 537853357 /nfs/dbraw/zinc/85/33/57/537853357.db2.gz CQJQCSBSQJVWOR-UHFFFAOYSA-N -1 0 198.165 0.759 10 0 ACAERM C[C@@H](CO)N(C)CC(F)(F)C(=O)[O-] 685957766 537853769 /nfs/dbraw/zinc/85/37/69/537853769.db2.gz FBVHJIVMVYKHBN-YFKPBYRVSA-N -1 0 197.181 0.019 10 0 ACAERM CCOCCNCC(F)(F)C(=O)[O-] 685957760 537854163 /nfs/dbraw/zinc/85/41/63/537854163.db2.gz DVQXFTPGAMZGGR-UHFFFAOYSA-N -1 0 197.181 0.332 10 0 ACAERM Cn1nncc1CC(F)(F)C(=O)[O-] 685957587 537854415 /nfs/dbraw/zinc/85/44/15/537854415.db2.gz BUTUKTVBRNEDMF-UHFFFAOYSA-N -1 0 191.137 0.078 10 0 ACAERM O=C([O-])C(F)(F)CN[C@@H]1CC12CC2 685956336 537854575 /nfs/dbraw/zinc/85/45/75/537854575.db2.gz CHMFQEFRBSXWPM-RXMQYKEDSA-N -1 0 191.177 0.848 10 0 ACAERM Cn1cnc(CC(F)(F)C(=O)[O-])c1 685957784 537854969 /nfs/dbraw/zinc/85/49/69/537854969.db2.gz FXRMUNJDBACMGP-UHFFFAOYSA-N -1 0 190.149 0.683 10 0 ACAERM CON(C)CC(F)(F)C(=O)[O-] 685957116 537855145 /nfs/dbraw/zinc/85/51/45/537855145.db2.gz QNMGEVBKLZOJGV-UHFFFAOYSA-N -1 0 169.127 0.200 10 0 ACAERM C[S@](=O)CC(F)(F)C(=O)[O-] 685956974 537855168 /nfs/dbraw/zinc/85/51/68/537855168.db2.gz OHYFZNXZCHTOAR-JTQLQIEISA-N -1 0 172.152 0.085 10 0 ACAERM O=C([O-])C(F)(F)CN1CC=CCC1 685956526 537855356 /nfs/dbraw/zinc/85/53/56/537855356.db2.gz VVNGKCUISCHTKS-UHFFFAOYSA-N -1 0 191.177 0.968 10 0 ACAERM O=C([O-])C(F)(F)CN1CC[C@H](F)C1 685957051 537855381 /nfs/dbraw/zinc/85/53/81/537855381.db2.gz LAGIRTQXBDBMJJ-YFKPBYRVSA-N -1 0 197.156 0.750 10 0 ACAERM O=C([O-])C(F)(F)CN1CC[C@@H](F)C1 685957050 537855374 /nfs/dbraw/zinc/85/53/74/537855374.db2.gz LAGIRTQXBDBMJJ-RXMQYKEDSA-N -1 0 197.156 0.750 10 0 ACAERM Cn1cncc1CC(F)(F)C(=O)[O-] 685956255 537855392 /nfs/dbraw/zinc/85/53/92/537855392.db2.gz PQFKCRGDLGBTNQ-UHFFFAOYSA-N -1 0 190.149 0.683 10 0 ACAERM Cn1cc(CC(F)(F)C(=O)[O-])nn1 685957836 537855417 /nfs/dbraw/zinc/85/54/17/537855417.db2.gz IEGWZIAHTAERAA-UHFFFAOYSA-N -1 0 191.137 0.078 10 0 ACAERM CC(C)ONCC(F)(F)C(=O)[O-] 685957611 537855424 /nfs/dbraw/zinc/85/54/24/537855424.db2.gz CWZPOJVGIWBDLZ-UHFFFAOYSA-N -1 0 183.154 0.636 10 0 ACAERM O=C([O-])C(F)(F)CN[C@H]1CCOC1 685957833 537855717 /nfs/dbraw/zinc/85/57/17/537855717.db2.gz HYHMJEDKYVXBNN-YFKPBYRVSA-N -1 0 195.165 0.085 10 0 ACAERM O=C([O-])C(F)(F)COC1COC1 685956172 537855764 /nfs/dbraw/zinc/85/57/64/537855764.db2.gz ZWTZDWBEUOJKJG-UHFFFAOYSA-N -1 0 182.122 0.122 10 0 ACAERM CN(O)CC(F)(F)C(=O)[O-] 685957163 537856289 /nfs/dbraw/zinc/85/62/89/537856289.db2.gz SMNVNVRSJFRNQJ-UHFFFAOYSA-N -1 0 155.100 0.027 10 0 ACAERM Cn1ncnc1CC(F)(F)C(=O)[O-] 685957831 537856370 /nfs/dbraw/zinc/85/63/70/537856370.db2.gz HXLQCAWIKRBKDZ-UHFFFAOYSA-N -1 0 191.137 0.078 10 0 ACAERM Cc1ccnn1CC(F)(F)C(=O)[O-] 685956718 537856387 /nfs/dbraw/zinc/85/63/87/537856387.db2.gz DVHITPRWWFEZSI-UHFFFAOYSA-N -1 0 190.149 0.911 10 0 ACAERM O=C([O-])C(F)(F)CNCC(F)F 685957602 537856486 /nfs/dbraw/zinc/85/64/86/537856486.db2.gz CMKNIDJZFPETLK-UHFFFAOYSA-N -1 0 189.108 0.561 10 0 ACAERM C[S@@](=O)CC(F)(F)C(=O)[O-] 685956975 537856498 /nfs/dbraw/zinc/85/64/98/537856498.db2.gz OHYFZNXZCHTOAR-SNVBAGLBSA-N -1 0 172.152 0.085 10 0 ACAERM CC[S@](=O)CC(F)(F)C(=O)[O-] 685956917 537856665 /nfs/dbraw/zinc/85/66/65/537856665.db2.gz LZYINNIPXPBBTB-NSHDSACASA-N -1 0 186.179 0.475 10 0 ACAERM CC[S@@](=O)CC(F)(F)C(=O)[O-] 685956916 537856737 /nfs/dbraw/zinc/85/67/37/537856737.db2.gz LZYINNIPXPBBTB-LLVKDONJSA-N -1 0 186.179 0.475 10 0 ACAERM CCONCC(F)(F)C(=O)[O-] 685957585 537856800 /nfs/dbraw/zinc/85/68/00/537856800.db2.gz BPRDGVBDYKACKD-UHFFFAOYSA-N -1 0 169.127 0.247 10 0 ACAERM O=C([O-])C(F)(F)CNOCC1CC1 685956991 537856821 /nfs/dbraw/zinc/85/68/21/537856821.db2.gz JPZRROSYSCDLCP-UHFFFAOYSA-N -1 0 195.165 0.638 10 0 ACAERM O=C([O-])C(F)(F)Cc1cn[nH]n1 685956216 537856883 /nfs/dbraw/zinc/85/68/83/537856883.db2.gz NZRRXKZZGIQLCZ-UHFFFAOYSA-N -1 0 177.110 0.067 10 0 ACAERM Cn1cnnc1CC(F)(F)C(=O)[O-] 685957552 537856939 /nfs/dbraw/zinc/85/69/39/537856939.db2.gz AQLNEWSCNOUZKM-UHFFFAOYSA-N -1 0 191.137 0.078 10 0 ACAERM CCN(O)CC(F)(F)C(=O)[O-] 685956939 537856972 /nfs/dbraw/zinc/85/69/72/537856972.db2.gz MVJFLNWBDOGGRA-UHFFFAOYSA-N -1 0 169.127 0.417 10 0 ACAERM COCCN(C)CC(F)(F)C(=O)[O-] 685957572 537857053 /nfs/dbraw/zinc/85/70/53/537857053.db2.gz BEQDSUFESVOWKS-UHFFFAOYSA-N -1 0 197.181 0.285 10 0 ACAERM O=C([O-])C(F)(F)CN[C@H]1CC12CC2 685956338 537857067 /nfs/dbraw/zinc/85/70/67/537857067.db2.gz CHMFQEFRBSXWPM-YFKPBYRVSA-N -1 0 191.177 0.848 10 0 ACAERM CCCN(O)CC(F)(F)C(=O)[O-] 685956198 537857447 /nfs/dbraw/zinc/85/74/47/537857447.db2.gz AIFHGPHELBUNEU-UHFFFAOYSA-N -1 0 183.154 0.808 10 0 ACAERM O=C([O-])C(F)(F)CSC1COC1 685956432 537857475 /nfs/dbraw/zinc/85/74/75/537857475.db2.gz UHDBKQJMDNVPDV-UHFFFAOYSA-N -1 0 198.190 0.838 10 0 ACAERM O=C([O-])C(F)(F)CN[C@@H]1CCOC1 685957832 537857618 /nfs/dbraw/zinc/85/76/18/537857618.db2.gz HYHMJEDKYVXBNN-RXMQYKEDSA-N -1 0 195.165 0.085 10 0 ACAERM O=C([O-])C(F)(F)CSCCO 685956184 537857704 /nfs/dbraw/zinc/85/77/04/537857704.db2.gz NJAUSESAAUXEPY-UHFFFAOYSA-N -1 0 186.179 0.432 10 0 ACAERM C[C@H](CO)N(C)CC(F)(F)C(=O)[O-] 685957765 537857732 /nfs/dbraw/zinc/85/77/32/537857732.db2.gz FBVHJIVMVYKHBN-RXMQYKEDSA-N -1 0 197.181 0.019 10 0 ACAERM CN(CCCF)CC(F)(F)C(=O)[O-] 685956756 537857909 /nfs/dbraw/zinc/85/79/09/537857909.db2.gz JCCBBBZFNCIHNR-UHFFFAOYSA-N -1 0 199.172 0.998 10 0 ACAERM O=C([O-])C(F)(F)CNC1CSC1 685956492 537858006 /nfs/dbraw/zinc/85/80/06/537858006.db2.gz BZQLIADJDMLXJQ-UHFFFAOYSA-N -1 0 197.206 0.411 10 0 ACAERM Cc1ccn(CC(F)(F)C(=O)[O-])n1 685957473 537858040 /nfs/dbraw/zinc/85/80/40/537858040.db2.gz SISAGARXHAKKRH-UHFFFAOYSA-N -1 0 190.149 0.911 10 0 ACAERM C/C=C/CNCC(F)(F)C(=O)[O-] 685958398 537858575 /nfs/dbraw/zinc/85/85/75/537858575.db2.gz YEZCQMMXYJBQLS-NSCUHMNNSA-N -1 0 179.166 0.872 10 0 ACAERM CCCNCC(F)(F)C(=O)[O-] 685957937 537858596 /nfs/dbraw/zinc/85/85/96/537858596.db2.gz LZTAUKWZUIQMFW-UHFFFAOYSA-N -1 0 167.155 0.706 10 0 ACAERM COC1CN(CC(F)(F)C(=O)[O-])C1 685958249 537858620 /nfs/dbraw/zinc/85/86/20/537858620.db2.gz VPBIJBYIJZIYQB-UHFFFAOYSA-N -1 0 195.165 0.037 10 0 ACAERM CN(CCCO)CC(F)(F)C(=O)[O-] 685958094 537858670 /nfs/dbraw/zinc/85/86/70/537858670.db2.gz OIIGTRJSUUMZOZ-UHFFFAOYSA-N -1 0 197.181 0.021 10 0 ACAERM O=C([O-])C(F)(F)CN1CC[C@@H]2C[C@@H]21 685958132 537858686 /nfs/dbraw/zinc/85/86/86/537858686.db2.gz PZJVNKQZDDDHFK-RITPCOANSA-N -1 0 191.177 0.801 10 0 ACAERM C[C@H](CCO)NCC(F)(F)C(=O)[O-] 685958177 537858732 /nfs/dbraw/zinc/85/87/32/537858732.db2.gz RRUKGCCRCXXLRW-RXMQYKEDSA-N -1 0 197.181 0.067 10 0 ACAERM Cc1cc2nc(N)cn2cc1C(=O)[O-] 685958866 537858919 /nfs/dbraw/zinc/85/89/19/537858919.db2.gz HOPXVZCACMUJQW-UHFFFAOYSA-N -1 0 191.190 0.923 10 0 ACAERM CC[C@@H](O)CNCC(F)(F)C(=O)[O-] 685958426 537858939 /nfs/dbraw/zinc/85/89/39/537858939.db2.gz ZHNPNLORGMYUJY-RXMQYKEDSA-N -1 0 197.181 0.067 10 0 ACAERM O=C([O-])C(F)(F)Cc1c[nH]cn1 685958141 537859006 /nfs/dbraw/zinc/85/90/06/537859006.db2.gz QIOKDNIYZYATTP-UHFFFAOYSA-N -1 0 176.122 0.672 10 0 ACAERM CO[C@@H](C)CNCC(F)(F)C(=O)[O-] 685957939 537859033 /nfs/dbraw/zinc/85/90/33/537859033.db2.gz MBDNIIOCBJVJNL-YFKPBYRVSA-N -1 0 197.181 0.331 10 0 ACAERM O=C([O-])C(F)(F)CN1CC[C@H]2C[C@H]21 685958130 537859061 /nfs/dbraw/zinc/85/90/61/537859061.db2.gz PZJVNKQZDDDHFK-NTSWFWBYSA-N -1 0 191.177 0.801 10 0 ACAERM C[C@@H](CF)NCC(F)(F)C(=O)[O-] 685957873 537859156 /nfs/dbraw/zinc/85/91/56/537859156.db2.gz JSYYXBSHLPULMG-BYPYZUCNSA-N -1 0 185.145 0.654 10 0 ACAERM C[C@H](O)CCNCC(F)(F)C(=O)[O-] 685957876 537859167 /nfs/dbraw/zinc/85/91/67/537859167.db2.gz JUCBRIRRHHNQSR-YFKPBYRVSA-N -1 0 197.181 0.067 10 0 ACAERM COCCCNCC(F)(F)C(=O)[O-] 685958292 537859193 /nfs/dbraw/zinc/85/91/93/537859193.db2.gz WRKHGUONHQHKDJ-UHFFFAOYSA-N -1 0 197.181 0.332 10 0 ACAERM CC(C)Cc1ncc(C(=O)[O-])c(=O)[nH]1 50102982 537859287 /nfs/dbraw/zinc/85/92/87/537859287.db2.gz ZBNKMKCCBTULKE-UHFFFAOYSA-N -1 0 196.206 0.667 10 0 ACAERM C[C@H](CF)NCC(F)(F)C(=O)[O-] 685957874 537859397 /nfs/dbraw/zinc/85/93/97/537859397.db2.gz JSYYXBSHLPULMG-SCSAIBSYSA-N -1 0 185.145 0.654 10 0 ACAERM CSCCNCC(F)(F)C(=O)[O-] 685958156 537859667 /nfs/dbraw/zinc/85/96/67/537859667.db2.gz QZIBIQMKJNHMLW-UHFFFAOYSA-N -1 0 199.222 0.659 10 0 ACAERM CCN(CCO)CC(F)(F)C(=O)[O-] 685958103 537859692 /nfs/dbraw/zinc/85/96/92/537859692.db2.gz OWJSJLPSRCUBDM-UHFFFAOYSA-N -1 0 197.181 0.021 10 0 ACAERM C[C@H]1C[C@@H]1NCC(F)(F)C(=O)[O-] 685958440 537859764 /nfs/dbraw/zinc/85/97/64/537859764.db2.gz ZNMXECPYFCIFJH-WHFBIAKZSA-N -1 0 179.166 0.704 10 0 ACAERM CO[C@H](C)CNCC(F)(F)C(=O)[O-] 685957938 537859799 /nfs/dbraw/zinc/85/97/99/537859799.db2.gz MBDNIIOCBJVJNL-RXMQYKEDSA-N -1 0 197.181 0.331 10 0 ACAERM C[C@@H]1C[C@H]1NCC(F)(F)C(=O)[O-] 685958438 537859847 /nfs/dbraw/zinc/85/98/47/537859847.db2.gz ZNMXECPYFCIFJH-RFZPGFLSSA-N -1 0 179.166 0.704 10 0 ACAERM Cn1cc(CC(F)(F)C(=O)[O-])cn1 685958105 537859910 /nfs/dbraw/zinc/85/99/10/537859910.db2.gz OYZWJGSQHRHAKK-UHFFFAOYSA-N -1 0 190.149 0.683 10 0 ACAERM O=C([O-])C(F)(F)CNC1CC1 685958408 537859892 /nfs/dbraw/zinc/85/98/92/537859892.db2.gz YKTRODMLNBDJKC-UHFFFAOYSA-N -1 0 165.139 0.458 10 0 ACAERM Cn1cnc(CC(F)(F)C(=O)[O-])n1 685957931 537859970 /nfs/dbraw/zinc/85/99/70/537859970.db2.gz LWUHLNKULCOPMZ-UHFFFAOYSA-N -1 0 191.137 0.078 10 0 ACAERM CC1(NCC(F)(F)C(=O)[O-])CC1 685957983 537860014 /nfs/dbraw/zinc/86/00/14/537860014.db2.gz NHJDOWDMKPFKMB-UHFFFAOYSA-N -1 0 179.166 0.848 10 0 ACAERM COC[C@H](C)NCC(F)(F)C(=O)[O-] 685957912 537860035 /nfs/dbraw/zinc/86/00/35/537860035.db2.gz LELIRLLKWMMEHP-YFKPBYRVSA-N -1 0 197.181 0.331 10 0 ACAERM O=C([O-])C(F)(F)Cc1cn[nH]c1 685958114 537860080 /nfs/dbraw/zinc/86/00/80/537860080.db2.gz PEKMMCRHDNXBBI-UHFFFAOYSA-N -1 0 176.122 0.672 10 0 ACAERM O=C([O-])C(F)(F)Cc1cnccn1 685958295 537860088 /nfs/dbraw/zinc/86/00/88/537860088.db2.gz WSKNTRDTOHBTDU-UHFFFAOYSA-N -1 0 188.133 0.739 10 0 ACAERM O=C([O-])C(F)(F)CNCCF 685958214 537860093 /nfs/dbraw/zinc/86/00/93/537860093.db2.gz UNOLZVKMLJSSMX-UHFFFAOYSA-N -1 0 171.118 0.265 10 0 ACAERM Cn1nccc1CC(F)(F)C(=O)[O-] 685957849 537860103 /nfs/dbraw/zinc/86/01/03/537860103.db2.gz ITRYHZMCNOVZAK-UHFFFAOYSA-N -1 0 190.149 0.683 10 0 ACAERM Cn1ncc(CC(F)(F)C(=O)[O-])n1 685958376 537860150 /nfs/dbraw/zinc/86/01/50/537860150.db2.gz XNXXCTFKQFFAAA-UHFFFAOYSA-N -1 0 191.137 0.078 10 0 ACAERM CC[C@H](O)CNCC(F)(F)C(=O)[O-] 685958427 537860285 /nfs/dbraw/zinc/86/02/85/537860285.db2.gz ZHNPNLORGMYUJY-YFKPBYRVSA-N -1 0 197.181 0.067 10 0 ACAERM CC[C@H](CO)NCC(F)(F)C(=O)[O-] 685958161 537860343 /nfs/dbraw/zinc/86/03/43/537860343.db2.gz RFOMDBGIVKSLOS-RXMQYKEDSA-N -1 0 197.181 0.067 10 0 ACAERM CC(C)(O)CNCC(F)(F)C(=O)[O-] 685958275 537860528 /nfs/dbraw/zinc/86/05/28/537860528.db2.gz WDRLKWWZJHAFJV-UHFFFAOYSA-N -1 0 197.181 0.067 10 0 ACAERM C[C@@H](CCO)NCC(F)(F)C(=O)[O-] 685958178 537860657 /nfs/dbraw/zinc/86/06/57/537860657.db2.gz RRUKGCCRCXXLRW-YFKPBYRVSA-N -1 0 197.181 0.067 10 0 ACAERM CN(CC(F)(F)C(=O)[O-])C1CC1 685958134 537860763 /nfs/dbraw/zinc/86/07/63/537860763.db2.gz QACKFFRUYBOPGS-UHFFFAOYSA-N -1 0 179.166 0.801 10 0 ACAERM O=C([O-])C(F)(F)CNCCCF 685958180 537860838 /nfs/dbraw/zinc/86/08/38/537860838.db2.gz RVHOIBNWNHLYGM-UHFFFAOYSA-N -1 0 185.145 0.656 10 0 ACAERM COC[C@@H](C)NCC(F)(F)C(=O)[O-] 685957911 537860905 /nfs/dbraw/zinc/86/09/05/537860905.db2.gz LELIRLLKWMMEHP-RXMQYKEDSA-N -1 0 197.181 0.331 10 0 ACAERM C[C@@H](O)CCNCC(F)(F)C(=O)[O-] 685957875 537861034 /nfs/dbraw/zinc/86/10/34/537861034.db2.gz JUCBRIRRHHNQSR-RXMQYKEDSA-N -1 0 197.181 0.067 10 0 ACAERM C[C@H]1C[C@H]1NCC(F)(F)C(=O)[O-] 685958437 537861143 /nfs/dbraw/zinc/86/11/43/537861143.db2.gz ZNMXECPYFCIFJH-CRCLSJGQSA-N -1 0 179.166 0.704 10 0 ACAERM CC(C)(CO)NCC(F)(F)C(=O)[O-] 685958379 537861173 /nfs/dbraw/zinc/86/11/73/537861173.db2.gz XPPDSKUZOBSBFZ-UHFFFAOYSA-N -1 0 197.181 0.067 10 0 ACAERM O=C([O-])C(F)(F)Cc1cncnc1 685958198 537861191 /nfs/dbraw/zinc/86/11/91/537861191.db2.gz SVTNOUICBWFPHV-UHFFFAOYSA-N -1 0 188.133 0.739 10 0 ACAERM CC(C)CONCC(F)(F)C(=O)[O-] 685958144 537861238 /nfs/dbraw/zinc/86/12/38/537861238.db2.gz QNILSUWWQFPTEB-UHFFFAOYSA-N -1 0 197.181 0.884 10 0 ACAERM O=C([O-])C(F)(F)CNCCCCO 685957839 537861246 /nfs/dbraw/zinc/86/12/46/537861246.db2.gz IKAFLLXLHCDIBY-UHFFFAOYSA-N -1 0 197.181 0.068 10 0 ACAERM CCNCC(F)(F)C(=O)[O-] 685958084 537861521 /nfs/dbraw/zinc/86/15/21/537861521.db2.gz OAKGIXLSTLGLAD-UHFFFAOYSA-N -1 0 153.128 0.316 10 0 ACAERM CC[C@@H](CO)NCC(F)(F)C(=O)[O-] 685958162 537861582 /nfs/dbraw/zinc/86/15/82/537861582.db2.gz RFOMDBGIVKSLOS-YFKPBYRVSA-N -1 0 197.181 0.067 10 0 ACAERM C[C@@H]1C[C@@H]1NCC(F)(F)C(=O)[O-] 685958439 537861685 /nfs/dbraw/zinc/86/16/85/537861685.db2.gz ZNMXECPYFCIFJH-UHNVWZDZSA-N -1 0 179.166 0.704 10 0 ACAERM C[C@H](O)CN(C)CC(F)(F)C(=O)[O-] 685957943 537861726 /nfs/dbraw/zinc/86/17/26/537861726.db2.gz MCFNNIYHBGQKLS-YFKPBYRVSA-N -1 0 197.181 0.019 10 0 ACAERM Cn1ccc(CC(F)(F)C(=O)[O-])n1 685958096 537861789 /nfs/dbraw/zinc/86/17/89/537861789.db2.gz ONDFHQYQNFTLCZ-UHFFFAOYSA-N -1 0 190.149 0.683 10 0 ACAERM C[C@@H](O)CN(C)CC(F)(F)C(=O)[O-] 685957942 537861794 /nfs/dbraw/zinc/86/17/94/537861794.db2.gz MCFNNIYHBGQKLS-RXMQYKEDSA-N -1 0 197.181 0.019 10 0 ACAERM O=C([O-])C(F)(F)CNn1cccc1 685958085 537861816 /nfs/dbraw/zinc/86/18/16/537861816.db2.gz ODADJNHZFBWJDE-UHFFFAOYSA-N -1 0 190.149 0.752 10 0 ACAERM CCNC(=O)C[C@@H](C(=O)[O-])C1CC1 685960789 537862830 /nfs/dbraw/zinc/86/28/30/537862830.db2.gz CJNJPWMSGRYGLX-SSDOTTSWSA-N -1 0 185.223 0.623 10 0 ACAERM CCNC(=O)C[C@H](C(=O)[O-])C1CC1 685960790 537863176 /nfs/dbraw/zinc/86/31/76/537863176.db2.gz CJNJPWMSGRYGLX-ZETCQYMHSA-N -1 0 185.223 0.623 10 0 ACAERM O=S([O-])CCCCF 60254165 537863297 /nfs/dbraw/zinc/86/32/97/537863297.db2.gz COTRVUBPHPZCGN-UHFFFAOYSA-N -1 0 140.179 0.958 10 0 ACAERM Cc1cc(NC(N)=O)ncc1C(=O)[O-] 685959500 537863619 /nfs/dbraw/zinc/86/36/19/537863619.db2.gz ONKBVTHAVIAQOZ-UHFFFAOYSA-N -1 0 195.178 0.579 10 0 ACAERM CNC(=O)[C@@H]1C[C@]1(C(=O)[O-])C(C)C 685961184 537866012 /nfs/dbraw/zinc/86/60/12/537866012.db2.gz PFVWKINNXIIADZ-RCOVLWMOSA-N -1 0 185.223 0.479 10 0 ACAERM CNC(=O)[C@H]1C[C@@]1(C(=O)[O-])C(C)C 685961179 537866147 /nfs/dbraw/zinc/86/61/47/537866147.db2.gz PFVWKINNXIIADZ-HZGVNTEJSA-N -1 0 185.223 0.479 10 0 ACAERM O=C(C[C@@H](C(=O)[O-])C1CC1)NC1CC1 685961711 537866184 /nfs/dbraw/zinc/86/61/84/537866184.db2.gz VOYMCGYDOZUMPZ-MRVPVSSYSA-N -1 0 197.234 0.766 10 0 ACAERM CCOCc1nc(C(=O)[O-])no1 71047998 537866219 /nfs/dbraw/zinc/86/62/19/537866219.db2.gz DVKROWCATHYBBW-UHFFFAOYSA-N -1 0 172.140 0.304 10 0 ACAERM CCNC(=O)[C@@H]1C[C@@]1(C(=O)[O-])C(C)C 685961312 537866223 /nfs/dbraw/zinc/86/62/23/537866223.db2.gz QCYIOMDFNSJPSV-OIBJUYFYSA-N -1 0 199.250 0.869 10 0 ACAERM CCNC(=O)[C@@H]1C[C@]1(C(=O)[O-])C(C)C 685961314 537866287 /nfs/dbraw/zinc/86/62/87/537866287.db2.gz QCYIOMDFNSJPSV-XVKPBYJWSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])C[C@H]1C(=O)N(C)C 685961383 537866310 /nfs/dbraw/zinc/86/63/10/537866310.db2.gz QZNFHZAAQKKFNW-OIBJUYFYSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)[C@@]1(C(=O)[O-])C[C@H]1C(N)=O 685961132 537866800 /nfs/dbraw/zinc/86/68/00/537866800.db2.gz OKDXVMNGQRKNQZ-XNCJUZBTSA-N -1 0 171.196 0.219 10 0 ACAERM O=C(C[C@H](C(=O)[O-])C1CC1)NC1CC1 685961712 537866946 /nfs/dbraw/zinc/86/69/46/537866946.db2.gz VOYMCGYDOZUMPZ-QMMMGPOBSA-N -1 0 197.234 0.766 10 0 ACAERM CNC(=O)[C@@H]1C[C@@]1(C(=O)[O-])C(C)C 685961181 537867099 /nfs/dbraw/zinc/86/70/99/537867099.db2.gz PFVWKINNXIIADZ-IMTBSYHQSA-N -1 0 185.223 0.479 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])C[C@H]1C(N)=O 685961135 537867530 /nfs/dbraw/zinc/86/75/30/537867530.db2.gz OKDXVMNGQRKNQZ-YLWLKBPMSA-N -1 0 171.196 0.219 10 0 ACAERM CCNC(=O)[C@H]1C[C@@]1(C(=O)[O-])C(C)C 685961311 537867640 /nfs/dbraw/zinc/86/76/40/537867640.db2.gz QCYIOMDFNSJPSV-GMSGAONNSA-N -1 0 199.250 0.869 10 0 ACAERM CCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C 685961313 537867663 /nfs/dbraw/zinc/86/76/63/537867663.db2.gz QCYIOMDFNSJPSV-XCBNKYQSSA-N -1 0 199.250 0.869 10 0 ACAERM CCc1nc(CC(=O)[O-])c[nH]1 71494011 537868116 /nfs/dbraw/zinc/86/81/16/537868116.db2.gz YXZVXNRSJHZPJJ-UHFFFAOYSA-N -1 0 154.169 0.599 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)C 685961378 537868208 /nfs/dbraw/zinc/86/82/08/537868208.db2.gz QZNFHZAAQKKFNW-GMSGAONNSA-N -1 0 199.250 0.822 10 0 ACAERM CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C 685961182 537868163 /nfs/dbraw/zinc/86/81/63/537868163.db2.gz PFVWKINNXIIADZ-MUWHJKNJSA-N -1 0 185.223 0.479 10 0 ACAERM CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(N)=O 685961134 537868383 /nfs/dbraw/zinc/86/83/83/537868383.db2.gz OKDXVMNGQRKNQZ-XRGYYRRGSA-N -1 0 171.196 0.219 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])C[C@@H]1C(N)=O 685961126 537868442 /nfs/dbraw/zinc/86/84/42/537868442.db2.gz OKDXVMNGQRKNQZ-SVGQVSJJSA-N -1 0 171.196 0.219 10 0 ACAERM O=C([O-])c1cc(=O)[nH]c2c1COCC2 74245498 537868730 /nfs/dbraw/zinc/86/87/30/537868730.db2.gz ORMHWQDBZKNGNT-UHFFFAOYSA-N -1 0 195.174 0.146 10 0 ACAERM CCOCCc1nc(C(=O)[O-])no1 71047738 537868794 /nfs/dbraw/zinc/86/87/94/537868794.db2.gz YYDSNWHVCKRTKV-UHFFFAOYSA-N -1 0 186.167 0.347 10 0 ACAERM CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)C 685961385 537868881 /nfs/dbraw/zinc/86/88/81/537868881.db2.gz QZNFHZAAQKKFNW-XCBNKYQSSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)[C@@]1(C(=O)[O-])C[C@H]1C(=O)N(C)C 685961386 537868958 /nfs/dbraw/zinc/86/89/58/537868958.db2.gz QZNFHZAAQKKFNW-XVKPBYJWSA-N -1 0 199.250 0.822 10 0 ACAERM Cn1cccc1-c1n[nH]nc1C(=O)[O-] 75614281 537869534 /nfs/dbraw/zinc/86/95/34/537869534.db2.gz NVIPOXNMNSWGCL-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cc1n[nH]cc1-c1n[nH]nc1C(=O)[O-] 75614449 537869589 /nfs/dbraw/zinc/86/95/89/537869589.db2.gz SHYRBCDQKDZIRZ-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1cnsc1 75614189 537869631 /nfs/dbraw/zinc/86/96/31/537869631.db2.gz RZDGEWCADUAKCC-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM Cc1ncoc1-c1n[nH]nc1C(=O)[O-] 75614138 537869710 /nfs/dbraw/zinc/86/97/10/537869710.db2.gz JPNFICZZZNBUTO-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1cncs1 75614097 537869777 /nfs/dbraw/zinc/86/97/77/537869777.db2.gz RFMJMOWFHBEAHT-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM Cc1cc(-c2n[nH]nc2C(=O)[O-])no1 75613958 537869837 /nfs/dbraw/zinc/86/98/37/537869837.db2.gz OUEWTOWIYLCLQA-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM COCCc1noc(C)c1C(=O)[O-] 685962520 537870393 /nfs/dbraw/zinc/87/03/93/537870393.db2.gz LNWRZHXYLIPNLM-UHFFFAOYSA-N -1 0 185.179 0.870 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1ccon1 75613950 537870599 /nfs/dbraw/zinc/87/05/99/537870599.db2.gz OTBJHTAOCRFJFV-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1cscn1 75614099 537870970 /nfs/dbraw/zinc/87/09/70/537870970.db2.gz SZKPQIDFOXHLCU-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1nccs1 75614089 537871448 /nfs/dbraw/zinc/87/14/48/537871448.db2.gz JKKCGKBBYAFOHU-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM Cc1nc(-c2n[nH]nc2C(=O)[O-])co1 75614154 537871699 /nfs/dbraw/zinc/87/16/99/537871699.db2.gz AULWQIWLCJQGMX-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1cc[nH]c1 75614273 537871705 /nfs/dbraw/zinc/87/17/05/537871705.db2.gz DGXDVUSOQLBDLL-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1cnoc1 75613947 537871712 /nfs/dbraw/zinc/87/17/12/537871712.db2.gz LEUDTNIDQXUFAL-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1ccsn1 75614183 537871934 /nfs/dbraw/zinc/87/19/34/537871934.db2.gz LTMOPQBHIKAIBG-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM COC(=O)C=C([O-])c1cncs1 75086280 537872039 /nfs/dbraw/zinc/87/20/39/537872039.db2.gz AJRUABHXFAUKIQ-UHFFFAOYSA-N -1 0 185.204 0.889 10 0 ACAERM Cc1c[nH]nc1-c1n[nH]nc1C(=O)[O-] 75614431 537872305 /nfs/dbraw/zinc/87/23/05/537872305.db2.gz MQSISPDYLMLZST-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM Cc1cc(-c2n[nH]nc2C(=O)[O-])on1 75613952 537872517 /nfs/dbraw/zinc/87/25/17/537872517.db2.gz ZIJNBKQWUAWXOK-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1ccns1 75614192 537873151 /nfs/dbraw/zinc/87/31/51/537873151.db2.gz VZLJFPFEMWAQOV-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM CC(C)Cc1n[nH]nc1C(=O)[O-] 76597231 537873407 /nfs/dbraw/zinc/87/34/07/537873407.db2.gz ZHSNOGOXWXOMOR-UHFFFAOYSA-N -1 0 169.184 0.701 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1cnco1 75614120 537873913 /nfs/dbraw/zinc/87/39/13/537873913.db2.gz YKIHFSFCJPNHHP-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM Cc1nc(-c2n[nH]nc2C(=O)[O-])c[nH]1 75614055 537873922 /nfs/dbraw/zinc/87/39/22/537873922.db2.gz GFFYTOAXIZWLQS-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM CC[C@@H](C(=O)[O-])n1cccc(N)c1=O 82028885 537875041 /nfs/dbraw/zinc/87/50/41/537875041.db2.gz YCGKRYHGDLBXLT-ZETCQYMHSA-N -1 0 196.206 0.466 10 0 ACAERM COCCn1cc([O-])c(C(C)=O)n1 685965673 537875999 /nfs/dbraw/zinc/87/59/99/537875999.db2.gz OIEONSMRHSGFIA-UHFFFAOYSA-N -1 0 184.195 0.438 10 0 ACAERM O=C([O-])c1nn([C@H]2CCOC2)cc1O 685965866 537876082 /nfs/dbraw/zinc/87/60/82/537876082.db2.gz WVSDKVYTWLLITH-YFKPBYRVSA-N -1 0 198.178 0.248 10 0 ACAERM O=C([O-])c1nn(CC(F)F)cc1O 685965346 537876090 /nfs/dbraw/zinc/87/60/90/537876090.db2.gz AKNIMMGPSGBJPE-UHFFFAOYSA-N -1 0 192.121 0.552 10 0 ACAERM O=[S@@]([O-])C=C1CC1 79228707 537876212 /nfs/dbraw/zinc/87/62/12/537876212.db2.gz VAOBWFUMZSVNGW-UHFFFAOYSA-N -1 0 118.157 0.886 10 0 ACAERM O=C([O-])c1nn(CC2CC2)cc1O 685965909 537876627 /nfs/dbraw/zinc/87/66/27/537876627.db2.gz YRAUGFYYKGMCFE-UHFFFAOYSA-N -1 0 182.179 0.697 10 0 ACAERM CCc1[nH]nc(N)c1C(=O)[O-] 78643903 537876837 /nfs/dbraw/zinc/87/68/37/537876837.db2.gz FPIOHCDUUGTORE-UHFFFAOYSA-N -1 0 155.157 0.253 10 0 ACAERM C[NH+]1CCC(Cl)(C(=O)[O-])CC1 79506971 537876865 /nfs/dbraw/zinc/87/68/65/537876865.db2.gz GKCWRGQRMSVAFU-UHFFFAOYSA-N -1 0 177.631 0.774 10 0 ACAERM O=C([O-])c1nn([C@@H]2CCOC2)cc1O 685965865 537877135 /nfs/dbraw/zinc/87/71/35/537877135.db2.gz WVSDKVYTWLLITH-RXMQYKEDSA-N -1 0 198.178 0.248 10 0 ACAERM O=S([O-])CF 80401199 537877156 /nfs/dbraw/zinc/87/71/56/537877156.db2.gz VSAVIUSEFTYPSF-UHFFFAOYSA-N -1 0 98.098 0.135 10 0 ACAERM C[C@@H]1[N-]C(=S)Oc2cn(C)nc21 685965634 537877215 /nfs/dbraw/zinc/87/72/15/537877215.db2.gz MDLMAQORPUEAMR-BYPYZUCNSA-N -1 0 183.236 0.748 10 0 ACAERM C[C@H]1[N-]C(=S)Oc2cn(C)nc21 685965635 537877288 /nfs/dbraw/zinc/87/72/88/537877288.db2.gz MDLMAQORPUEAMR-SCSAIBSYSA-N -1 0 183.236 0.748 10 0 ACAERM CC(C)Cn1cc(O)c(C(=O)[O-])n1 685965707 537877410 /nfs/dbraw/zinc/87/74/10/537877410.db2.gz POEJGQOWLTZTPC-UHFFFAOYSA-N -1 0 184.195 0.943 10 0 ACAERM CC[C@H](C(=O)[O-])n1cccc(N)c1=O 82028886 537877521 /nfs/dbraw/zinc/87/75/21/537877521.db2.gz YCGKRYHGDLBXLT-SSDOTTSWSA-N -1 0 196.206 0.466 10 0 ACAERM CCCOCn1cc(N)c(C(=O)[O-])n1 709723794 537877799 /nfs/dbraw/zinc/87/77/99/537877799.db2.gz HWSIUWBOYBOLLS-UHFFFAOYSA-N -1 0 199.210 0.548 10 0 ACAERM C=C(OCC)c1nnn(C)c1C(=O)[O-] 685965155 537878044 /nfs/dbraw/zinc/87/80/44/537878044.db2.gz QZNSFJPHBWHYBB-UHFFFAOYSA-N -1 0 197.194 0.521 10 0 ACAERM O=C([O-])c1nn(C2CC2)cc1O 685965841 537878330 /nfs/dbraw/zinc/87/83/30/537878330.db2.gz VMHICSQHVLWYLQ-UHFFFAOYSA-N -1 0 168.152 0.622 10 0 ACAERM O=C([O-])c1nn(C23CC(C2)C3)cc1O 685965396 537878412 /nfs/dbraw/zinc/87/84/12/537878412.db2.gz CFRZZJCVQNDUOO-UHFFFAOYSA-N -1 0 194.190 0.796 10 0 ACAERM COCC(=O)C=C([O-])c1cn(C)cn1 710045011 537879370 /nfs/dbraw/zinc/87/93/70/537879370.db2.gz CCWKPNCQRFCTBN-UHFFFAOYSA-N -1 0 196.206 0.208 10 0 ACAERM CC(C)c1cc2nc(=O)[nH]c(=O)n2[n-]1 712035026 537879392 /nfs/dbraw/zinc/87/93/92/537879392.db2.gz RKOMJRGQSOVTSF-UHFFFAOYSA-N -1 0 194.194 0.247 10 0 ACAERM O=C([O-])c1noc(COC2CC2)n1 713291536 537880401 /nfs/dbraw/zinc/88/04/01/537880401.db2.gz RGYLMWONYGFUSB-UHFFFAOYSA-N -1 0 184.151 0.447 10 0 ACAERM O=C([O-])CCO[C@@H]1CCOC1 82452454 537880878 /nfs/dbraw/zinc/88/08/78/537880878.db2.gz KZSSIKHHWCZPFY-ZCFIWIBFSA-N -1 0 160.169 0.267 10 0 ACAERM CC[C@H](C(=O)[O-])n1cnc(N)c1 82401569 537880934 /nfs/dbraw/zinc/88/09/34/537880934.db2.gz HPYUQMOFDKGYGA-RXMQYKEDSA-N -1 0 169.184 0.501 10 0 ACAERM CCC(=O)C=C([O-])c1cn(C)cn1 710047379 537881464 /nfs/dbraw/zinc/88/14/64/537881464.db2.gz MPANLNLEUXMTGE-UHFFFAOYSA-N -1 0 180.207 0.972 10 0 ACAERM CCCc1cc2nc(=O)[n-]c(=O)n2[nH]1 712035078 537881667 /nfs/dbraw/zinc/88/16/67/537881667.db2.gz RRMNDOWKVIZBOH-UHFFFAOYSA-N -1 0 194.194 0.076 10 0 ACAERM O=C([O-])CCO[C@H]1CCOC1 82452456 537881783 /nfs/dbraw/zinc/88/17/83/537881783.db2.gz KZSSIKHHWCZPFY-LURJTMIESA-N -1 0 160.169 0.267 10 0 ACAERM CC[C@@H](C(=O)[O-])n1cnc(N)c1 82401568 537882567 /nfs/dbraw/zinc/88/25/67/537882567.db2.gz HPYUQMOFDKGYGA-YFKPBYRVSA-N -1 0 169.184 0.501 10 0 ACAERM CC[C@@H](C(=O)[O-])n1cc(C)c(N)n1 82765413 537885051 /nfs/dbraw/zinc/88/50/51/537885051.db2.gz JPBHNYKAGUPMHF-LURJTMIESA-N -1 0 183.211 0.809 10 0 ACAERM C[C@H]1CO[C@@H](c2nc(C(=O)[O-])no2)C1 718484252 537883207 /nfs/dbraw/zinc/88/32/07/537883207.db2.gz GVXGLSIYVXFBOP-RFZPGFLSSA-N -1 0 198.178 0.865 10 0 ACAERM C[C@@H]1CO[C@@H](c2nc(C(=O)[O-])no2)C1 718484250 537883662 /nfs/dbraw/zinc/88/36/62/537883662.db2.gz GVXGLSIYVXFBOP-CRCLSJGQSA-N -1 0 198.178 0.865 10 0 ACAERM C[C@@H]1CO[C@H](c2nc(C(=O)[O-])no2)C1 718484427 537883761 /nfs/dbraw/zinc/88/37/61/537883761.db2.gz GVXGLSIYVXFBOP-WHFBIAKZSA-N -1 0 198.178 0.865 10 0 ACAERM C[C@H]1CO[C@H](c2nc(C(=O)[O-])no2)C1 718484319 537884187 /nfs/dbraw/zinc/88/41/87/537884187.db2.gz GVXGLSIYVXFBOP-UHNVWZDZSA-N -1 0 198.178 0.865 10 0 ACAERM CCC(=O)C=C([O-])c1cn(CC)nn1 715003553 537884356 /nfs/dbraw/zinc/88/43/56/537884356.db2.gz VNODCAXLPCSMPB-UHFFFAOYSA-N -1 0 195.222 0.850 10 0 ACAERM CCn1cc(C([O-])=CC(=O)OC)nn1 715863613 537884438 /nfs/dbraw/zinc/88/44/38/537884438.db2.gz YHPXGNLERBAJMX-UHFFFAOYSA-N -1 0 197.194 0.044 10 0 ACAERM CCCC(=O)C=C([O-])c1cn(C)nn1 715008862 537885068 /nfs/dbraw/zinc/88/50/68/537885068.db2.gz VZZLCXWLPHJLIK-UHFFFAOYSA-N -1 0 195.222 0.757 10 0 ACAERM Cc1conc1-c1nc(C(=O)[O-])no1 720487729 537885136 /nfs/dbraw/zinc/88/51/36/537885136.db2.gz OTECMJUYVRHXPD-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CCC(=O)C=C([O-])c1cn(C)nn1 715005887 537885180 /nfs/dbraw/zinc/88/51/80/537885180.db2.gz KVSWOZGXJGPVNS-UHFFFAOYSA-N -1 0 181.195 0.367 10 0 ACAERM C[C@H](O)CCc1nc(C(=O)[O-])no1 720860080 537885596 /nfs/dbraw/zinc/88/55/96/537885596.db2.gz DRYCOXKFMDLMHA-BYPYZUCNSA-N -1 0 186.167 0.081 10 0 ACAERM O=C([O-])c1noc(CCCCO)n1 720863856 537885633 /nfs/dbraw/zinc/88/56/33/537885633.db2.gz WTALAUVGMOXCQK-UHFFFAOYSA-N -1 0 186.167 0.083 10 0 ACAERM CC[C@H](C(=O)[O-])n1cc(C)c(N)n1 82765414 537885763 /nfs/dbraw/zinc/88/57/63/537885763.db2.gz JPBHNYKAGUPMHF-ZCFIWIBFSA-N -1 0 183.211 0.809 10 0 ACAERM CCn1cc(C([O-])=CC(C)=O)nn1 715002569 537885993 /nfs/dbraw/zinc/88/59/93/537885993.db2.gz PUUOBQWDSGNQLI-UHFFFAOYSA-N -1 0 181.195 0.460 10 0 ACAERM O=C([O-])c1noc(CCOC2CC2)n1 717692816 537886167 /nfs/dbraw/zinc/88/61/67/537886167.db2.gz BOCMXXSROKONOC-UHFFFAOYSA-N -1 0 198.178 0.489 10 0 ACAERM C[C@@H](O)CCc1nc(C(=O)[O-])no1 720860083 537886266 /nfs/dbraw/zinc/88/62/66/537886266.db2.gz DRYCOXKFMDLMHA-SCSAIBSYSA-N -1 0 186.167 0.081 10 0 ACAERM CCCn1cc(C([O-])=CC(C)=O)nn1 715021675 537886495 /nfs/dbraw/zinc/88/64/95/537886495.db2.gz XBIHBZBYELJGSB-UHFFFAOYSA-N -1 0 195.222 0.850 10 0 ACAERM Nc1cn(C2CCC2)nc1C(=O)[O-] 724150338 537886979 /nfs/dbraw/zinc/88/69/79/537886979.db2.gz KMYGDVZCPOICJA-UHFFFAOYSA-N -1 0 181.195 0.889 10 0 ACAERM C[C@H]1C[C@@H]1Cn1cc(N)c(C(=O)[O-])n1 722660526 537887801 /nfs/dbraw/zinc/88/78/01/537887801.db2.gz SFWYAYHCYGOTOP-NTSWFWBYSA-N -1 0 195.222 0.820 10 0 ACAERM CC(=O)C=C([O-])c1nn(C)cc1C 723488428 537887878 /nfs/dbraw/zinc/88/78/78/537887878.db2.gz OPNFJOGUYVGYNL-UHFFFAOYSA-N -1 0 180.207 0.890 10 0 ACAERM O=C([O-])C[C@@H]1CC2(CO1)CC(=O)C2 725241164 537888216 /nfs/dbraw/zinc/88/82/16/537888216.db2.gz AKPDJKJQSPJUSR-SSDOTTSWSA-N -1 0 184.191 0.599 10 0 ACAERM C[C@H]1C[C@H]1Cn1cc(N)c(C(=O)[O-])n1 722660531 537888706 /nfs/dbraw/zinc/88/87/06/537888706.db2.gz SFWYAYHCYGOTOP-WDSKDSINSA-N -1 0 195.222 0.820 10 0 ACAERM C[C@@H]1C[C@H]1Cn1cc(N)c(C(=O)[O-])n1 722660530 537888829 /nfs/dbraw/zinc/88/88/29/537888829.db2.gz SFWYAYHCYGOTOP-RITPCOANSA-N -1 0 195.222 0.820 10 0 ACAERM C[C@@H]1C[C@@H]1Cn1cc(N)c(C(=O)[O-])n1 722660528 537888973 /nfs/dbraw/zinc/88/89/73/537888973.db2.gz SFWYAYHCYGOTOP-PHDIDXHHSA-N -1 0 195.222 0.820 10 0 ACAERM O=C([O-])C[C@H]1CC2(CO1)CC(=O)C2 725241165 537889733 /nfs/dbraw/zinc/88/97/33/537889733.db2.gz AKPDJKJQSPJUSR-ZETCQYMHSA-N -1 0 184.191 0.599 10 0 ACAERM COC(=O)[C@@]1(C(=O)[O-])CCSC1 725244586 537891238 /nfs/dbraw/zinc/89/12/38/537891238.db2.gz JZAWXMTXFVHNEH-ZETCQYMHSA-N -1 0 190.220 0.367 10 0 ACAERM CCCn1cnc(C)c(C(=O)[O-])c1=O 725243376 537891419 /nfs/dbraw/zinc/89/14/19/537891419.db2.gz ADSUCTZMMSFLME-UHFFFAOYSA-N -1 0 196.206 0.660 10 0 ACAERM CCOC(=O)[C@@]1(C(=O)[O-])CCOC1 725244531 537891566 /nfs/dbraw/zinc/89/15/66/537891566.db2.gz XZGKNMRMZCEHPZ-QMMMGPOBSA-N -1 0 188.179 0.041 10 0 ACAERM CCOC(=O)[C@]1(C(=O)[O-])CCOC1 725244530 537891864 /nfs/dbraw/zinc/89/18/64/537891864.db2.gz XZGKNMRMZCEHPZ-MRVPVSSYSA-N -1 0 188.179 0.041 10 0 ACAERM CC(C)c1ncn(C)c(=O)c1C(=O)[O-] 725243446 537891873 /nfs/dbraw/zinc/89/18/73/537891873.db2.gz HDLGXAASQIOQJO-UHFFFAOYSA-N -1 0 196.206 0.602 10 0 ACAERM CCn1cnc(C)c(C(=O)[O-])c1=O 725243394 537892110 /nfs/dbraw/zinc/89/21/10/537892110.db2.gz CBQNQMZHALJVGK-UHFFFAOYSA-N -1 0 182.179 0.270 10 0 ACAERM COCc1nc2cc(C)cc([O-])n2n1 725242969 537892160 /nfs/dbraw/zinc/89/21/60/537892160.db2.gz CUZMGNBCKRBONT-UHFFFAOYSA-N -1 0 193.206 0.890 10 0 ACAERM COC(=O)[C@]1(C(=O)[O-])CCSC1 725244585 537892285 /nfs/dbraw/zinc/89/22/85/537892285.db2.gz JZAWXMTXFVHNEH-SSDOTTSWSA-N -1 0 190.220 0.367 10 0 ACAERM CCc1cc([O-])n2ncnc2c1 725243317 537892370 /nfs/dbraw/zinc/89/23/70/537892370.db2.gz WWXAPJIMVACTSU-UHFFFAOYSA-N -1 0 163.180 0.997 10 0 ACAERM Cn1cnc(C2CC2)c(C(=O)[O-])c1=O 725243403 537892422 /nfs/dbraw/zinc/89/24/22/537892422.db2.gz CVCJQMNUBNAFHH-UHFFFAOYSA-N -1 0 194.190 0.356 10 0 ACAERM CCCc1ncn(C)c(=O)c1C(=O)[O-] 725243639 537892522 /nfs/dbraw/zinc/89/25/22/537892522.db2.gz ZRRUQXZUVMLPLB-UHFFFAOYSA-N -1 0 196.206 0.431 10 0 ACAERM COC(=O)C=C([O-])c1nccnc1C 83279342 537892688 /nfs/dbraw/zinc/89/26/88/537892688.db2.gz XAGRNRDIEAYEGZ-UHFFFAOYSA-N -1 0 194.190 0.531 10 0 ACAERM CCc1ncn(C)c(=O)c1C(=O)[O-] 725243414 537893556 /nfs/dbraw/zinc/89/35/56/537893556.db2.gz DKZCMCCDICVHPM-UHFFFAOYSA-N -1 0 182.179 0.041 10 0 ACAERM CCc1ncn(CC)c(=O)c1C(=O)[O-] 725243464 537894395 /nfs/dbraw/zinc/89/43/95/537894395.db2.gz KFKGLGFJNVOGBP-UHFFFAOYSA-N -1 0 196.206 0.524 10 0 ACAERM O=C([O-])C1=NO[C@]2(CCSC2)C1 725246683 537894796 /nfs/dbraw/zinc/89/47/96/537894796.db2.gz SSMMGCWOLRBFEZ-SSDOTTSWSA-N -1 0 187.220 0.723 10 0 ACAERM C[C@@H]1C[C@]2(CCO1)CC(C(=O)[O-])=NO2 725245767 537894879 /nfs/dbraw/zinc/89/48/79/537894879.db2.gz GHFWMCYPICHNAA-HZGVNTEJSA-N -1 0 199.206 0.785 10 0 ACAERM O=C([O-])C1=NO[C@]2(CCCOC2)C1 725246223 537895076 /nfs/dbraw/zinc/89/50/76/537895076.db2.gz MBLQFNUVYCPOQC-MRVPVSSYSA-N -1 0 185.179 0.397 10 0 ACAERM Cc1cc(-c2nc(C(=O)[O-])no2)n[nH]1 83279326 537895101 /nfs/dbraw/zinc/89/51/01/537895101.db2.gz KZKAOFSGDHSDKY-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])C1=NO[C@]2(CCOC2)C1 725246475 537895623 /nfs/dbraw/zinc/89/56/23/537895623.db2.gz NEYRGUBSJPQXCR-SSDOTTSWSA-N -1 0 171.152 0.006 10 0 ACAERM Nc1ncc2c(c1C(=O)[O-])CCOC2 82893866 537895942 /nfs/dbraw/zinc/89/59/42/537895942.db2.gz RWODEPXTNUEMSY-UHFFFAOYSA-N -1 0 194.190 0.435 10 0 ACAERM O=C([O-])C1=NO[C@@]2(CCCOCC2)C1 725245403 537896251 /nfs/dbraw/zinc/89/62/51/537896251.db2.gz DDTGLLANWIRHFT-SECBINFHSA-N -1 0 199.206 0.787 10 0 ACAERM O=C([O-])C1=NO[C@@]2(CCCOC2)C1 725246242 537896393 /nfs/dbraw/zinc/89/63/93/537896393.db2.gz MBLQFNUVYCPOQC-QMMMGPOBSA-N -1 0 185.179 0.397 10 0 ACAERM C[C@H]1C[C@@]2(CCO1)CC(C(=O)[O-])=NO2 725245770 537896475 /nfs/dbraw/zinc/89/64/75/537896475.db2.gz GHFWMCYPICHNAA-RCOVLWMOSA-N -1 0 199.206 0.785 10 0 ACAERM O=C([O-])C1=NOC2(CCC2)C1 725245824 537896581 /nfs/dbraw/zinc/89/65/81/537896581.db2.gz IKURVLREIPAZNR-UHFFFAOYSA-N -1 0 155.153 0.770 10 0 ACAERM C[C@H]1C[C@]2(CCO1)CC(C(=O)[O-])=NO2 725245768 537896597 /nfs/dbraw/zinc/89/65/97/537896597.db2.gz GHFWMCYPICHNAA-IMTBSYHQSA-N -1 0 199.206 0.785 10 0 ACAERM O=C([O-])C1=NO[C@@]2(CCOC2)C1 725246478 537896947 /nfs/dbraw/zinc/89/69/47/537896947.db2.gz NEYRGUBSJPQXCR-ZETCQYMHSA-N -1 0 171.152 0.006 10 0 ACAERM COC(=O)C=C([O-])c1cc(C)n(C)n1 83280911 537897620 /nfs/dbraw/zinc/89/76/20/537897620.db2.gz YBXLFIDBAOIUDS-UHFFFAOYSA-N -1 0 196.206 0.474 10 0 ACAERM O=C([O-])C1=NO[C@]2(CCCOCC2)C1 725245405 537897665 /nfs/dbraw/zinc/89/76/65/537897665.db2.gz DDTGLLANWIRHFT-VIFPVBQESA-N -1 0 199.206 0.787 10 0 ACAERM C[C@@H]1C[C@@]2(CCO1)CC(C(=O)[O-])=NO2 725245769 537897864 /nfs/dbraw/zinc/89/78/64/537897864.db2.gz GHFWMCYPICHNAA-MUWHJKNJSA-N -1 0 199.206 0.785 10 0 ACAERM C[C@H](C(=O)[O-])n1ccc(=O)c(N)c1 725247433 537898398 /nfs/dbraw/zinc/89/83/98/537898398.db2.gz YCXCCFXHYXPSRR-RXMQYKEDSA-N -1 0 182.179 0.076 10 0 ACAERM Cc1c(N)ccc(=O)n1[C@@H](C)C(=O)[O-] 725247438 537898660 /nfs/dbraw/zinc/89/86/60/537898660.db2.gz YSMCHCVSVZYDRX-LURJTMIESA-N -1 0 196.206 0.385 10 0 ACAERM O=c1ccn(-c2cccnn2)[n-]1 725247592 537898959 /nfs/dbraw/zinc/89/89/59/537898959.db2.gz RIVRNFJPJMWXDG-UHFFFAOYSA-N -1 0 162.152 0.368 10 0 ACAERM COCCCc1nccc(C(=O)[O-])n1 83440845 537899007 /nfs/dbraw/zinc/89/90/07/537899007.db2.gz HFAMVBBLGSBYNA-UHFFFAOYSA-N -1 0 196.206 0.754 10 0 ACAERM CCc1cc(C(=O)[O-])n2ncnc2c1 725247935 537899567 /nfs/dbraw/zinc/89/95/67/537899567.db2.gz DXOHKOHJYPGVLH-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM Cc1cc(=O)n([C@H](C)C(=O)[O-])cc1N 725247383 537900045 /nfs/dbraw/zinc/90/00/45/537900045.db2.gz PIYKIJVNPXPZHP-ZCFIWIBFSA-N -1 0 196.206 0.385 10 0 ACAERM O=C([O-])C1=NO[C@@]2(CCSC2)C1 725246684 537900054 /nfs/dbraw/zinc/90/00/54/537900054.db2.gz SSMMGCWOLRBFEZ-ZETCQYMHSA-N -1 0 187.220 0.723 10 0 ACAERM COC(=O)C=C([O-])c1nn(C)cc1C 83280910 537900197 /nfs/dbraw/zinc/90/01/97/537900197.db2.gz MCOOSQYBQOWHOB-UHFFFAOYSA-N -1 0 196.206 0.474 10 0 ACAERM CCC[C@@H](C(=O)[O-])n1cnc(N)c1 725248500 537900239 /nfs/dbraw/zinc/90/02/39/537900239.db2.gz MAFYJOXWBITVFX-LURJTMIESA-N -1 0 183.211 0.891 10 0 ACAERM Cc1cc(=O)n([C@@H](C)C(=O)[O-])cc1N 725247382 537901173 /nfs/dbraw/zinc/90/11/73/537901173.db2.gz PIYKIJVNPXPZHP-LURJTMIESA-N -1 0 196.206 0.385 10 0 ACAERM Cc1c(N)ccc(=O)n1[C@H](C)C(=O)[O-] 725247439 537901576 /nfs/dbraw/zinc/90/15/76/537901576.db2.gz YSMCHCVSVZYDRX-ZCFIWIBFSA-N -1 0 196.206 0.385 10 0 ACAERM C[C@@H](C(=O)[O-])n1ccc(=O)c(N)c1 725247434 537902052 /nfs/dbraw/zinc/90/20/52/537902052.db2.gz YCXCCFXHYXPSRR-YFKPBYRVSA-N -1 0 182.179 0.076 10 0 ACAERM CCC[C@H](C(=O)[O-])n1cnc(N)c1 725248503 537902276 /nfs/dbraw/zinc/90/22/76/537902276.db2.gz MAFYJOXWBITVFX-ZCFIWIBFSA-N -1 0 183.211 0.891 10 0 ACAERM CC[C@@H](C(=O)[O-])n1ccc(=O)c(N)c1 725248959 537903393 /nfs/dbraw/zinc/90/33/93/537903393.db2.gz VHHIFZGOTBTAGW-ZETCQYMHSA-N -1 0 196.206 0.466 10 0 ACAERM CC[C@H](C(=O)[O-])n1ccc(=O)c(N)c1 725248958 537904732 /nfs/dbraw/zinc/90/47/32/537904732.db2.gz VHHIFZGOTBTAGW-SSDOTTSWSA-N -1 0 196.206 0.466 10 0 ACAERM CCOCc1nccc(C(=O)[O-])n1 84065191 537904953 /nfs/dbraw/zinc/90/49/53/537904953.db2.gz DBCDOKORGQRAJZ-UHFFFAOYSA-N -1 0 182.179 0.711 10 0 ACAERM CCOCc1ncc(C(=O)[O-])c(=O)[nH]1 84065051 537905135 /nfs/dbraw/zinc/90/51/35/537905135.db2.gz USUZTJVLXLFRQZ-UHFFFAOYSA-N -1 0 198.178 0.005 10 0 ACAERM CCCn1cc(CC(=O)[O-])nn1 83963255 537905248 /nfs/dbraw/zinc/90/52/48/537905248.db2.gz LBYXADLUFFQGIL-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM CC(C)(Cn1cnc(N)c1)C(=O)[O-] 725248814 537906479 /nfs/dbraw/zinc/90/64/79/537906479.db2.gz YFADTBAKWKHFCH-UHFFFAOYSA-N -1 0 183.211 0.576 10 0 ACAERM CCC[C@@H](C(=O)[O-])n1ncc(N)n1 725249693 537907559 /nfs/dbraw/zinc/90/75/59/537907559.db2.gz JOVPYZNRKPPEDU-YFKPBYRVSA-N -1 0 184.199 0.286 10 0 ACAERM CC[C@H](C(=O)[O-])n1ncc(N)c1C 725249437 537908215 /nfs/dbraw/zinc/90/82/15/537908215.db2.gz NNHBUSWVAGXPRV-SSDOTTSWSA-N -1 0 183.211 0.809 10 0 ACAERM CCC[C@H](C(=O)[O-])n1ncc(N)n1 725249692 537908943 /nfs/dbraw/zinc/90/89/43/537908943.db2.gz JOVPYZNRKPPEDU-RXMQYKEDSA-N -1 0 184.199 0.286 10 0 ACAERM CC[C@@H](C(=O)[O-])n1ncc(N)c1C 725249438 537909616 /nfs/dbraw/zinc/90/96/16/537909616.db2.gz NNHBUSWVAGXPRV-ZETCQYMHSA-N -1 0 183.211 0.809 10 0 ACAERM Cc1c(N)cnn1CCC(=O)[O-] 84331565 537909823 /nfs/dbraw/zinc/90/98/23/537909823.db2.gz XBPJALKFNOKWSI-UHFFFAOYSA-N -1 0 169.184 0.248 10 0 ACAERM CC(C)C[C@H](C(=O)[O-])n1cc(N)nn1 725249892 537910442 /nfs/dbraw/zinc/91/04/42/537910442.db2.gz PSRDXYWVGSIRBK-ZCFIWIBFSA-N -1 0 198.226 0.532 10 0 ACAERM CC(C)C[C@@H](C(=O)[O-])n1cc(N)nn1 725249891 537912288 /nfs/dbraw/zinc/91/22/88/537912288.db2.gz PSRDXYWVGSIRBK-LURJTMIESA-N -1 0 198.226 0.532 10 0 ACAERM CC(C)C[C@@H](C(=O)[O-])n1ncc(N)n1 725251330 537914690 /nfs/dbraw/zinc/91/46/90/537914690.db2.gz ZBZURMHAHTUZPM-LURJTMIESA-N -1 0 198.226 0.532 10 0 ACAERM CC(C)C[C@H](C(=O)[O-])n1ncc(N)n1 725251332 537915178 /nfs/dbraw/zinc/91/51/78/537915178.db2.gz ZBZURMHAHTUZPM-ZCFIWIBFSA-N -1 0 198.226 0.532 10 0 ACAERM CCC[C@@H](C(=O)[O-])n1cc(N)nn1 725250819 537915188 /nfs/dbraw/zinc/91/51/88/537915188.db2.gz NBSJBQGQGGGOIQ-YFKPBYRVSA-N -1 0 184.199 0.286 10 0 ACAERM CCC[C@H](C(=O)[O-])n1cc(N)nn1 725250817 537915893 /nfs/dbraw/zinc/91/58/93/537915893.db2.gz NBSJBQGQGGGOIQ-RXMQYKEDSA-N -1 0 184.199 0.286 10 0 ACAERM Cn1c2c([nH]c1=O)CCC[C@@H]2C(=O)[O-] 725253421 537916896 /nfs/dbraw/zinc/91/68/96/537916896.db2.gz KHMJYYWVRKKNBZ-YFKPBYRVSA-N -1 0 196.206 0.630 10 0 ACAERM CCNc1cc(C(=O)[O-])n[nH]1 725254958 537918161 /nfs/dbraw/zinc/91/81/61/537918161.db2.gz LJNZAILWCOLSQO-UHFFFAOYSA-N -1 0 155.157 0.540 10 0 ACAERM O=C([O-])C1([C@H]2CCCO2)COC1 725255194 537918388 /nfs/dbraw/zinc/91/83/88/537918388.db2.gz VUHBWAQJZQYNSJ-ZCFIWIBFSA-N -1 0 172.180 0.267 10 0 ACAERM O=C([O-])C1([C@@H]2CCCO2)COC1 725255193 537918426 /nfs/dbraw/zinc/91/84/26/537918426.db2.gz VUHBWAQJZQYNSJ-LURJTMIESA-N -1 0 172.180 0.267 10 0 ACAERM Cn1c2c([nH]c1=O)CCC[C@H]2C(=O)[O-] 725253419 537918728 /nfs/dbraw/zinc/91/87/28/537918728.db2.gz KHMJYYWVRKKNBZ-RXMQYKEDSA-N -1 0 196.206 0.630 10 0 ACAERM Cn1cnc(-n2cc(C(=O)[O-])cn2)c1 725253570 537918839 /nfs/dbraw/zinc/91/88/39/537918839.db2.gz RWJDZMHLVNCQIY-UHFFFAOYSA-N -1 0 192.178 0.304 10 0 ACAERM O=C([O-])c1cnn(-c2cocn2)c1 725253717 537919347 /nfs/dbraw/zinc/91/93/47/537919347.db2.gz WECUVVLSGRMVAV-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM CO[C@@H](C)C([O-])=C1C(=O)CCCC1=O 725257416 537920809 /nfs/dbraw/zinc/92/08/09/537920809.db2.gz OTKCDQSCFJJRKY-LURJTMIESA-N -1 0 198.218 0.529 10 0 ACAERM Cc1ccnn1[C@@H](C)[C@H]([NH3+])C(=O)[O-] 725255874 537920954 /nfs/dbraw/zinc/92/09/54/537920954.db2.gz FOVTZVXUGGBPAZ-BQBZGAKWSA-N -1 0 183.211 0.164 10 0 ACAERM CO[C@H](C)C([O-])=C1C(=O)CCCC1=O 725257417 537921225 /nfs/dbraw/zinc/92/12/25/537921225.db2.gz OTKCDQSCFJJRKY-ZCFIWIBFSA-N -1 0 198.218 0.529 10 0 ACAERM CO[C@@H](C)C([O-])=C(C(C)=O)C(C)=O 725257240 537921479 /nfs/dbraw/zinc/92/14/79/537921479.db2.gz LJOPTUURHKUPQD-ZETCQYMHSA-N -1 0 186.207 0.385 10 0 ACAERM Cc1ccnn1[C@H](C)[C@H]([NH3+])C(=O)[O-] 725255879 537921451 /nfs/dbraw/zinc/92/14/51/537921451.db2.gz FOVTZVXUGGBPAZ-RQJHMYQMSA-N -1 0 183.211 0.164 10 0 ACAERM CCn1cnc(C([O-])=CC(=O)OC)c1 725256879 537921759 /nfs/dbraw/zinc/92/17/59/537921759.db2.gz AQIOWXVDNBXHSR-UHFFFAOYSA-N -1 0 196.206 0.649 10 0 ACAERM CO[C@H](C)C([O-])=C(C(C)=O)C(C)=O 725257239 537921894 /nfs/dbraw/zinc/92/18/94/537921894.db2.gz LJOPTUURHKUPQD-SSDOTTSWSA-N -1 0 186.207 0.385 10 0 ACAERM COC(=O)C1=C(O)C2(CCCC2)OC1 725257644 537921909 /nfs/dbraw/zinc/92/19/09/537921909.db2.gz ULQOLFVLQZKVEF-ZETCQYMHSA-N -1 0 198.218 0.688 10 0 ACAERM COC(=O)C1=C(O)C2(CCCC2)OC1 725257643 537922207 /nfs/dbraw/zinc/92/22/07/537922207.db2.gz ULQOLFVLQZKVEF-SSDOTTSWSA-N -1 0 198.218 0.688 10 0 ACAERM Cc1ccnn1[C@H](C)[C@@H]([NH3+])C(=O)[O-] 725255878 537922468 /nfs/dbraw/zinc/92/24/68/537922468.db2.gz FOVTZVXUGGBPAZ-RNFRBKRXSA-N -1 0 183.211 0.164 10 0 ACAERM Cc1ccnn1[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 725255875 537922776 /nfs/dbraw/zinc/92/27/76/537922776.db2.gz FOVTZVXUGGBPAZ-NKWVEPMBSA-N -1 0 183.211 0.164 10 0 ACAERM CC(=O)C=C([O-])c1nnn(C)c1C 725257043 537923344 /nfs/dbraw/zinc/92/33/44/537923344.db2.gz GYWLSXDGJJEPKC-UHFFFAOYSA-N -1 0 181.195 0.285 10 0 ACAERM CCn1[n-]c(-c2ccnn2C)cc1=O 725257776 537923481 /nfs/dbraw/zinc/92/34/81/537923481.db2.gz WGIHXNVIWPCJTO-UHFFFAOYSA-N -1 0 192.222 0.376 10 0 ACAERM C[C@H]1CCc2nc(N)c(C(=O)[O-])n2C1 725259008 537924300 /nfs/dbraw/zinc/92/43/00/537924300.db2.gz MMDGLGFDIKVVTC-YFKPBYRVSA-N -1 0 195.222 0.746 10 0 ACAERM C[C@H]1CCn2c(nc(N)c2C(=O)[O-])C1 725259093 537924648 /nfs/dbraw/zinc/92/46/48/537924648.db2.gz WWCMMULECSUVHX-YFKPBYRVSA-N -1 0 195.222 0.746 10 0 ACAERM O=C([O-])CC(F)(F)CNC1CC1 725259681 537925050 /nfs/dbraw/zinc/92/50/50/537925050.db2.gz GWGXOIVCZYAKFA-UHFFFAOYSA-N -1 0 179.166 0.848 10 0 ACAERM C[C@@H]1CCc2nc(N)c(C(=O)[O-])n2C1 725259006 537925743 /nfs/dbraw/zinc/92/57/43/537925743.db2.gz MMDGLGFDIKVVTC-RXMQYKEDSA-N -1 0 195.222 0.746 10 0 ACAERM C[C@@H]1CCn2c(nc(N)c2C(=O)[O-])C1 725259092 537925886 /nfs/dbraw/zinc/92/58/86/537925886.db2.gz WWCMMULECSUVHX-RXMQYKEDSA-N -1 0 195.222 0.746 10 0 ACAERM COCCNCC(F)(F)CC(=O)[O-] 725260256 537926138 /nfs/dbraw/zinc/92/61/38/537926138.db2.gz QMRNFTOVFJUSFR-UHFFFAOYSA-N -1 0 197.181 0.332 10 0 ACAERM Cc1c[nH]c([C@@]2(C(=O)[O-])CCCO2)n1 725262255 537927930 /nfs/dbraw/zinc/92/79/30/537927930.db2.gz JUQNPPMVZQBRRH-SECBINFHSA-N -1 0 196.206 0.808 10 0 ACAERM Cc1c[nH]nc1[C@]1(C(=O)[O-])CCCO1 725262192 537928149 /nfs/dbraw/zinc/92/81/49/537928149.db2.gz BOYUTNYEZLLEOV-VIFPVBQESA-N -1 0 196.206 0.808 10 0 ACAERM Cn1ccnc1[C@]1(C(=O)[O-])CCCO1 725262184 537928576 /nfs/dbraw/zinc/92/85/76/537928576.db2.gz AXJMLEUWIOIECO-VIFPVBQESA-N -1 0 196.206 0.510 10 0 ACAERM Cn1cncc1[C@@]1(C(=O)[O-])CCCO1 725262356 537928631 /nfs/dbraw/zinc/92/86/31/537928631.db2.gz WLNUDALHVACPGO-SECBINFHSA-N -1 0 196.206 0.510 10 0 ACAERM O=C([O-])[C@]1(c2cocn2)CCCO1 725262193 537929109 /nfs/dbraw/zinc/92/91/09/537929109.db2.gz BUTOLJOMRCBFNX-MRVPVSSYSA-N -1 0 183.163 0.765 10 0 ACAERM Cn1nccc1[C@]1(C(=O)[O-])CCCO1 725262240 537929555 /nfs/dbraw/zinc/92/95/55/537929555.db2.gz HTSWVVWKTFZFKE-VIFPVBQESA-N -1 0 196.206 0.510 10 0 ACAERM Cn1nccc1[C@@]1(C(=O)[O-])CCCO1 725262239 537929631 /nfs/dbraw/zinc/92/96/31/537929631.db2.gz HTSWVVWKTFZFKE-SECBINFHSA-N -1 0 196.206 0.510 10 0 ACAERM O=C([O-])[C@]1(c2cncnc2)CCCO1 725262245 537929753 /nfs/dbraw/zinc/92/97/53/537929753.db2.gz IEOFAUDGVSSUQC-SECBINFHSA-N -1 0 194.190 0.567 10 0 ACAERM Cn1cncc1[C@]1(C(=O)[O-])CCCO1 725262357 537929873 /nfs/dbraw/zinc/92/98/73/537929873.db2.gz WLNUDALHVACPGO-VIFPVBQESA-N -1 0 196.206 0.510 10 0 ACAERM Cc1cc(=O)n(CCC(=O)[O-])cc1N 86237676 537929992 /nfs/dbraw/zinc/92/99/92/537929992.db2.gz YHCUSXOZURWBLL-UHFFFAOYSA-N -1 0 196.206 0.214 10 0 ACAERM Cc1c[nH]c([C@]2(C(=O)[O-])CCCO2)n1 725262256 537930135 /nfs/dbraw/zinc/93/01/35/537930135.db2.gz JUQNPPMVZQBRRH-VIFPVBQESA-N -1 0 196.206 0.808 10 0 ACAERM O=C([O-])[C@@]1(c2cncnc2)CCCO1 725262246 537930194 /nfs/dbraw/zinc/93/01/94/537930194.db2.gz IEOFAUDGVSSUQC-VIFPVBQESA-N -1 0 194.190 0.567 10 0 ACAERM O=C([O-])[C@@]1(c2cocn2)CCCO1 725262194 537930205 /nfs/dbraw/zinc/93/02/05/537930205.db2.gz BUTOLJOMRCBFNX-QMMMGPOBSA-N -1 0 183.163 0.765 10 0 ACAERM Cn1ccc([C@@]2(C(=O)[O-])CCCO2)n1 725262249 537930210 /nfs/dbraw/zinc/93/02/10/537930210.db2.gz IKVBCQYKSAHYCF-SECBINFHSA-N -1 0 196.206 0.510 10 0 ACAERM Cc1c[nH]nc1[C@@]1(C(=O)[O-])CCCO1 725262191 537930310 /nfs/dbraw/zinc/93/03/10/537930310.db2.gz BOYUTNYEZLLEOV-SECBINFHSA-N -1 0 196.206 0.808 10 0 ACAERM Cn1ccnc1[C@@]1(C(=O)[O-])CCCO1 725262183 537930452 /nfs/dbraw/zinc/93/04/52/537930452.db2.gz AXJMLEUWIOIECO-SECBINFHSA-N -1 0 196.206 0.510 10 0 ACAERM Cn1ccc([C@]2(C(=O)[O-])CCCO2)n1 725262250 537930475 /nfs/dbraw/zinc/93/04/75/537930475.db2.gz IKVBCQYKSAHYCF-VIFPVBQESA-N -1 0 196.206 0.510 10 0 ACAERM CCn1cc(C([O-])=CC(=O)OC)cn1 86657928 537935678 /nfs/dbraw/zinc/93/56/78/537935678.db2.gz WPOAVMSOINQDKK-UHFFFAOYSA-N -1 0 196.206 0.649 10 0 ACAERM CCc1nc2c([nH]1)[C@H](C(=O)[O-])CCN2 725272800 537937477 /nfs/dbraw/zinc/93/74/77/537937477.db2.gz QVQNBPFKBLLOKD-RXMQYKEDSA-N -1 0 195.222 0.956 10 0 ACAERM CCc1nc2c([nH]1)[C@@H](C(=O)[O-])CCN2 725272801 537937784 /nfs/dbraw/zinc/93/77/84/537937784.db2.gz QVQNBPFKBLLOKD-YFKPBYRVSA-N -1 0 195.222 0.956 10 0 ACAERM COCCCc1nc(C(=O)[O-])no1 87438195 537939518 /nfs/dbraw/zinc/93/95/18/537939518.db2.gz KNNPZMVLAXOABS-UHFFFAOYSA-N -1 0 186.167 0.347 10 0 ACAERM CC(=O)C(C(C)=O)=C([O-])C1CC1 88324186 537942996 /nfs/dbraw/zinc/94/29/96/537942996.db2.gz KAAGPEYHUGRHJD-UHFFFAOYSA-N -1 0 168.192 0.760 10 0 ACAERM Cc1c(C(N)=O)cccc1C(=O)[O-] 98179746 537946045 /nfs/dbraw/zinc/94/60/45/537946045.db2.gz JDVUCGQRDDFTJL-UHFFFAOYSA-N -1 0 179.175 0.792 10 0 ACAERM COC[C@H]1C[C@H]1C(=O)[O-] 102281537 537950994 /nfs/dbraw/zinc/95/09/94/537950994.db2.gz MEXFQILMFUCKDT-RFZPGFLSSA-N -1 0 130.143 0.354 10 0 ACAERM COC[C@@H]1C[C@H]1C(=O)[O-] 102281534 537951104 /nfs/dbraw/zinc/95/11/04/537951104.db2.gz MEXFQILMFUCKDT-CRCLSJGQSA-N -1 0 130.143 0.354 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCC1=O 104701931 537955403 /nfs/dbraw/zinc/95/54/03/537955403.db2.gz CILHIWHGZQDNQJ-SSDOTTSWSA-N -1 0 142.154 0.830 10 0 ACAERM C[C@]1(C(=O)[O-])CCCC1=O 104701925 537955882 /nfs/dbraw/zinc/95/58/82/537955882.db2.gz CILHIWHGZQDNQJ-ZETCQYMHSA-N -1 0 142.154 0.830 10 0 ACAERM CCOC[C@@H]1C[C@H]1C(=O)[O-] 104715670 537955979 /nfs/dbraw/zinc/95/59/79/537955979.db2.gz MBHLBILFZPOJPZ-NTSWFWBYSA-N -1 0 144.170 0.744 10 0 ACAERM O=C([O-])c1cnc2ncoc2c1 108264711 537962516 /nfs/dbraw/zinc/96/25/16/537962516.db2.gz MIHLXVIUBIHBJL-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM Cn1cc(C([O-])=CC(=O)C2CC2)cn1 109262240 537965026 /nfs/dbraw/zinc/96/50/26/537965026.db2.gz SMUOJWWFCZHBQE-UHFFFAOYSA-N -1 0 192.218 0.972 10 0 ACAERM C[C@@H](C(=O)[O-])n1cccc(N)c1=O 114902067 537968476 /nfs/dbraw/zinc/96/84/76/537968476.db2.gz CEXZESFGYNVZCE-YFKPBYRVSA-N -1 0 182.179 0.076 10 0 ACAERM COCCN(C)C(=O)[O-] 115126776 537968788 /nfs/dbraw/zinc/96/87/88/537968788.db2.gz WDLVTVQXNFUMOU-UHFFFAOYSA-N -1 0 133.147 0.243 10 0 ACAERM C[C@H](C(=O)[O-])n1cccc(N)c1=O 114902065 537968803 /nfs/dbraw/zinc/96/88/03/537968803.db2.gz CEXZESFGYNVZCE-RXMQYKEDSA-N -1 0 182.179 0.076 10 0 ACAERM COc1cc(C(N)=O)ccc1C(=O)[O-] 118205363 537970126 /nfs/dbraw/zinc/97/01/26/537970126.db2.gz FUMXIFQPVNLHJJ-UHFFFAOYSA-N -1 0 195.174 0.492 10 0 ACAERM CC(=O)c1nn([C@H]2CCOC2)cc1[O-] 115332124 537970708 /nfs/dbraw/zinc/97/07/08/537970708.db2.gz LTWLNAJEEXMIKQ-ZETCQYMHSA-N -1 0 196.206 0.753 10 0 ACAERM COc1ccc(C(=O)[O-])cc1C(N)=O 115943714 537971680 /nfs/dbraw/zinc/97/16/80/537971680.db2.gz RCSRVBVQSOOBDW-UHFFFAOYSA-N -1 0 195.174 0.492 10 0 ACAERM CC(=O)c1nn([C@@H]2CCOC2)cc1[O-] 115332123 537972607 /nfs/dbraw/zinc/97/26/07/537972607.db2.gz LTWLNAJEEXMIKQ-SSDOTTSWSA-N -1 0 196.206 0.753 10 0 ACAERM Cn1ccnc1C([O-])=CC(=O)C1CC1 121967129 537973685 /nfs/dbraw/zinc/97/36/85/537973685.db2.gz ZBMDAJFJRYURDE-UHFFFAOYSA-N -1 0 192.218 0.972 10 0 ACAERM Cn1ccnc1C([O-])=C1CCCC1=O 121973876 537973889 /nfs/dbraw/zinc/97/38/89/537973889.db2.gz VYQKLKFUYSUNPR-ZETCQYMHSA-N -1 0 192.218 0.972 10 0 ACAERM Cn1ccnc1C([O-])=C1CCCC1=O 121973644 537973976 /nfs/dbraw/zinc/97/39/76/537973976.db2.gz VYQKLKFUYSUNPR-SSDOTTSWSA-N -1 0 192.218 0.972 10 0 ACAERM O=C([O-])c1cn2cc(F)cnc2n1 118644766 537974862 /nfs/dbraw/zinc/97/48/62/537974862.db2.gz WUVOBMRSZRIVHR-UHFFFAOYSA-N -1 0 181.126 0.567 10 0 ACAERM Cn1cc(C([O-])=C2CCCC2=O)cn1 121974130 537975015 /nfs/dbraw/zinc/97/50/15/537975015.db2.gz IUIRBOPHWAWYCL-MRVPVSSYSA-N -1 0 192.218 0.972 10 0 ACAERM Cn1cc(C([O-])=C2CCCC2=O)cn1 121974336 537975141 /nfs/dbraw/zinc/97/51/41/537975141.db2.gz IUIRBOPHWAWYCL-QMMMGPOBSA-N -1 0 192.218 0.972 10 0 ACAERM COCC(=O)C=C([O-])C(F)(F)F 132387456 537982798 /nfs/dbraw/zinc/98/27/98/537982798.db2.gz RQPROPORRCRBSA-UHFFFAOYSA-N -1 0 184.113 0.723 10 0 ACAERM COCC(=O)C=C([O-])c1cnn(C)c1 132383364 537983423 /nfs/dbraw/zinc/98/34/23/537983423.db2.gz PFFRSTHVBZITLK-UHFFFAOYSA-N -1 0 196.206 0.208 10 0 ACAERM COCC(=O)C=C([O-])c1cccnc1 132373660 537983712 /nfs/dbraw/zinc/98/37/12/537983712.db2.gz UFTOFUHLZKFJTE-UHFFFAOYSA-N -1 0 193.202 0.870 10 0 ACAERM CO[C@@H](C)Cc1nccc(C(=O)[O-])n1 129184139 537983835 /nfs/dbraw/zinc/98/38/35/537983835.db2.gz XXDOOTJIQNGZJO-LURJTMIESA-N -1 0 196.206 0.752 10 0 ACAERM COCC(=O)C=C([O-])c1ccccn1 132373435 537984791 /nfs/dbraw/zinc/98/47/91/537984791.db2.gz XTUOQSAMBXDEDA-UHFFFAOYSA-N -1 0 193.202 0.870 10 0 ACAERM CO[C@H](C)Cc1nccc(C(=O)[O-])n1 129184357 537984866 /nfs/dbraw/zinc/98/48/66/537984866.db2.gz XXDOOTJIQNGZJO-ZCFIWIBFSA-N -1 0 196.206 0.752 10 0 ACAERM COCC(=O)C=C([O-])c1cnccn1 132387213 537985257 /nfs/dbraw/zinc/98/52/57/537985257.db2.gz GAXCNWIUKFTWQF-UHFFFAOYSA-N -1 0 194.190 0.265 10 0 ACAERM COCC(=O)C=C([O-])c1nccs1 132389786 537985831 /nfs/dbraw/zinc/98/58/31/537985831.db2.gz KXKKMWNZESDVOO-UHFFFAOYSA-N -1 0 199.231 0.931 10 0 ACAERM COCC(=O)C=C([O-])c1ccncc1 132374107 537985945 /nfs/dbraw/zinc/98/59/45/537985945.db2.gz FWECOJPLMJCSHN-UHFFFAOYSA-N -1 0 193.202 0.870 10 0 ACAERM CCc1nn(CC(=O)[O-])c(CC)c1N 132676316 537987714 /nfs/dbraw/zinc/98/77/14/537987714.db2.gz ULICGMGQHFBDHE-UHFFFAOYSA-N -1 0 197.238 0.675 10 0 ACAERM CC[C@H](C(=O)[O-])n1cnc(C=O)c1 139609760 537989143 /nfs/dbraw/zinc/98/91/43/537989143.db2.gz UHJLBEYCSXZZRH-SSDOTTSWSA-N -1 0 182.179 0.731 10 0 ACAERM CC[C@@H](C(=O)[O-])n1cnc(C=O)c1 139609896 537989322 /nfs/dbraw/zinc/98/93/22/537989322.db2.gz UHJLBEYCSXZZRH-ZETCQYMHSA-N -1 0 182.179 0.731 10 0 ACAERM CCOC(=O)[C@H]1CC[C@H]1C(=O)[O-] 138376748 537989918 /nfs/dbraw/zinc/98/99/18/537989918.db2.gz WPMICURRLLIGEI-RITPCOANSA-N -1 0 172.180 0.660 10 0 ACAERM Cc1occc1-c1nc(N)[n-]c(=O)n1 137389971 537991071 /nfs/dbraw/zinc/99/10/71/537991071.db2.gz KYKBGWUJUULIDB-UHFFFAOYSA-N -1 0 192.178 0.316 10 0 ACAERM O=Cc1cc(C(=O)[O-])ncc1F 146342391 538001856 /nfs/dbraw/zinc/00/18/56/538001856.db2.gz YTBKOMOXRUTKCL-UHFFFAOYSA-N -1 0 169.111 0.731 10 0 ACAERM O=[S@@]([O-])c1ccc[nH]1 147660788 538004929 /nfs/dbraw/zinc/00/49/29/538004929.db2.gz OYKBMFGEJSEQPS-UHFFFAOYSA-N -1 0 131.156 0.595 10 0 ACAERM CC1(C)OC[C@H]([C@H]2C[C@H]2C(=O)[O-])O1 148796749 538007449 /nfs/dbraw/zinc/00/74/49/538007449.db2.gz MAXDZRDHHPTSEH-RRKCRQDMSA-N -1 0 186.207 0.859 10 0 ACAERM CC1(C)OC[C@H]([C@@H]2C[C@@H]2C(=O)[O-])O1 148796073 538009450 /nfs/dbraw/zinc/00/94/50/538009450.db2.gz MAXDZRDHHPTSEH-DSYKOEDSSA-N -1 0 186.207 0.859 10 0 ACAERM CC1(C)OC[C@H]([C@H]2C[C@@H]2C(=O)[O-])O1 148796304 538010577 /nfs/dbraw/zinc/01/05/77/538010577.db2.gz MAXDZRDHHPTSEH-LYFYHCNISA-N -1 0 186.207 0.859 10 0 ACAERM CC1(C)OC[C@H]([C@@H]2C[C@H]2C(=O)[O-])O1 148796524 538010938 /nfs/dbraw/zinc/01/09/38/538010938.db2.gz MAXDZRDHHPTSEH-FSDSQADBSA-N -1 0 186.207 0.859 10 0 ACAERM CC1(S(=O)[O-])CC1 150007135 538012949 /nfs/dbraw/zinc/01/29/49/538012949.db2.gz QSAXCLYWVKANMK-UHFFFAOYSA-N -1 0 120.173 0.761 10 0 ACAERM O=S([O-])[C@@H]1CCCC[C@@H]1O 162611921 538072604 /nfs/dbraw/zinc/07/26/04/538072604.db2.gz MTGVTTHCWWKCFY-NTSWFWBYSA-N -1 0 164.226 0.512 10 0 ACAERM O=S([O-])[C@H]1CCCC[C@@H]1O 162611808 538073216 /nfs/dbraw/zinc/07/32/16/538073216.db2.gz MTGVTTHCWWKCFY-WDSKDSINSA-N -1 0 164.226 0.512 10 0 ACAERM O=S([O-])[C@@H]1CCCC[C@H]1O 162611676 538073758 /nfs/dbraw/zinc/07/37/58/538073758.db2.gz MTGVTTHCWWKCFY-PHDIDXHHSA-N -1 0 164.226 0.512 10 0 ACAERM O=S([O-])[C@H]1CCCC[C@H]1O 162611551 538074587 /nfs/dbraw/zinc/07/45/87/538074587.db2.gz MTGVTTHCWWKCFY-RITPCOANSA-N -1 0 164.226 0.512 10 0 ACAERM O=S([O-])CCCF 163107163 538080557 /nfs/dbraw/zinc/08/05/57/538080557.db2.gz HIQDPXHKKGRTGY-UHFFFAOYSA-N -1 0 126.152 0.568 10 0 ACAERM Cc1nn(C)cc1[S@](=O)[O-] 165660515 538154764 /nfs/dbraw/zinc/15/47/64/538154764.db2.gz RSDDSSQFWKYKLD-UHFFFAOYSA-N -1 0 160.198 0.309 10 0 ACAERM C/C=C/[S@](=O)[O-] 166384850 538160906 /nfs/dbraw/zinc/16/09/06/538160906.db2.gz ZXXNMAUIXDGTQU-NSCUHMNNSA-N -1 0 106.146 0.742 10 0 ACAERM Cc1cccc2c1C(=O)[N-]S2(=O)=O 166753529 538165791 /nfs/dbraw/zinc/16/57/91/538165791.db2.gz LWVDCUCGKCOXLT-UHFFFAOYSA-N -1 0 197.215 0.427 10 0 ACAERM O=[S@@]([O-])c1ccc(F)nc1 166849694 538166582 /nfs/dbraw/zinc/16/65/82/538166582.db2.gz NMLXZFFRYYNKIU-UHFFFAOYSA-N -1 0 161.157 0.801 10 0 ACAERM COC(=O)c1n[nH]nc1C(C)C 167409393 538168705 /nfs/dbraw/zinc/16/87/05/538168705.db2.gz QNHCTRLTQNHRFJ-UHFFFAOYSA-N -1 0 169.184 0.715 10 0 ACAERM Cc1[nH+]cc([S@@](=O)[O-])n1C 167483762 538173895 /nfs/dbraw/zinc/17/38/95/538173895.db2.gz GMVDQIACDYHNPF-UHFFFAOYSA-N -1 0 160.198 0.309 10 0 ACAERM CC(=O)OCCCS(=O)[O-] 200227018 538183486 /nfs/dbraw/zinc/18/34/86/538183486.db2.gz QLRMXGWXSIXLQY-UHFFFAOYSA-N -1 0 166.198 0.161 10 0 ACAERM O=[S@@]([O-])c1ccc2n[nH]nc2c1 200453609 538183612 /nfs/dbraw/zinc/18/36/12/538183612.db2.gz DICAGUIVXOFZDD-UHFFFAOYSA-N -1 0 183.192 0.539 10 0 ACAERM O=S([O-])CCC(F)F 200266073 538183743 /nfs/dbraw/zinc/18/37/43/538183743.db2.gz WVHHIHZQCYMRIW-UHFFFAOYSA-N -1 0 144.142 0.863 10 0 ACAERM O=[S@@]([O-])c1cscn1 200143625 538183920 /nfs/dbraw/zinc/18/39/20/538183920.db2.gz STDAOLMYBMCHRF-UHFFFAOYSA-N -1 0 149.196 0.724 10 0 ACAERM O=[S@@]([O-])c1cccc2c1OCO2 221278411 538196289 /nfs/dbraw/zinc/19/62/89/538196289.db2.gz YSDBHDZZAQNUCN-UHFFFAOYSA-N -1 0 186.188 0.996 10 0 ACAERM CCC[C@@H](C(=O)[O-])n1cnc(N)n1 216510999 538192082 /nfs/dbraw/zinc/19/20/82/538192082.db2.gz ZCDVJUSLVXQVMF-YFKPBYRVSA-N -1 0 184.199 0.286 10 0 ACAERM CCC[C@@H](C(=O)[O-])n1cc(N)cn1 216460567 538192098 /nfs/dbraw/zinc/19/20/98/538192098.db2.gz WVXZKHAJNIHQAP-ZETCQYMHSA-N -1 0 183.211 0.891 10 0 ACAERM CCC[C@H](C(=O)[O-])n1cnc(N)n1 216511045 538192431 /nfs/dbraw/zinc/19/24/31/538192431.db2.gz ZCDVJUSLVXQVMF-RXMQYKEDSA-N -1 0 184.199 0.286 10 0 ACAERM CCC[C@H](C(=O)[O-])n1cc(N)cn1 216460615 538192580 /nfs/dbraw/zinc/19/25/80/538192580.db2.gz WVXZKHAJNIHQAP-SSDOTTSWSA-N -1 0 183.211 0.891 10 0 ACAERM O=Cc1ccn(CCCC(=O)[O-])n1 218522762 538193088 /nfs/dbraw/zinc/19/30/88/538193088.db2.gz ZVIWKNJOJKGSSU-UHFFFAOYSA-N -1 0 182.179 0.560 10 0 ACAERM C[C@H](C(=O)[O-])n1ccc(C=O)n1 218516771 538193130 /nfs/dbraw/zinc/19/31/30/538193130.db2.gz YNWLTGVKCJYQQF-RXMQYKEDSA-N -1 0 168.152 0.341 10 0 ACAERM C[C@@H](C(=O)[O-])n1ccc(C=O)n1 218516690 538193726 /nfs/dbraw/zinc/19/37/26/538193726.db2.gz YNWLTGVKCJYQQF-YFKPBYRVSA-N -1 0 168.152 0.341 10 0 ACAERM O=Cc1ccn(CCC(=O)[O-])n1 218519367 538193867 /nfs/dbraw/zinc/19/38/67/538193867.db2.gz WWPVOTSMTUONHB-UHFFFAOYSA-N -1 0 168.152 0.170 10 0 ACAERM CN(C)c1ccc([S@@](=O)[O-])cn1 220776975 538194900 /nfs/dbraw/zinc/19/49/00/538194900.db2.gz RYKYPSFPLGOJCB-UHFFFAOYSA-N -1 0 186.236 0.728 10 0 ACAERM Nc1cncc([S@@](=O)[O-])c1 223279551 538197281 /nfs/dbraw/zinc/19/72/81/538197281.db2.gz XWTWFTZUFYPYLW-UHFFFAOYSA-N -1 0 158.182 0.244 10 0 ACAERM CCOC(=O)C=C([O-])c1ccnn1C 223069797 538197476 /nfs/dbraw/zinc/19/74/76/538197476.db2.gz CHMNXJORXWELAO-UHFFFAOYSA-N -1 0 196.206 0.556 10 0 ACAERM O=[S@@]([O-])c1ccc(Cl)nn1 226327903 538199083 /nfs/dbraw/zinc/19/90/83/538199083.db2.gz ZFWYKDBCPZLKFM-UHFFFAOYSA-N -1 0 178.600 0.711 10 0 ACAERM COCCC([O-])=C1C(=O)CCCC1=O 230796365 538213384 /nfs/dbraw/zinc/21/33/84/538213384.db2.gz CVIYEWQKFAJPCW-UHFFFAOYSA-N -1 0 198.218 0.530 10 0 ACAERM CCCc1n[nH]nc1C(=O)OCC 231837352 538220137 /nfs/dbraw/zinc/22/01/37/538220137.db2.gz XYUWAIUDKMZKNF-UHFFFAOYSA-N -1 0 183.211 0.934 10 0 ACAERM Cn1ccc(C([O-])=C2CCCC2=O)n1 231905936 538224191 /nfs/dbraw/zinc/22/41/91/538224191.db2.gz DXLIBCJBFOJTSG-SSDOTTSWSA-N -1 0 192.218 0.972 10 0 ACAERM Cn1ccc(C([O-])=C2CCCC2=O)n1 231905940 538223499 /nfs/dbraw/zinc/22/34/99/538223499.db2.gz DXLIBCJBFOJTSG-ZETCQYMHSA-N -1 0 192.218 0.972 10 0 ACAERM Cn1ccc(C([O-])=CC(=O)C2CC2)n1 231905635 538223701 /nfs/dbraw/zinc/22/37/01/538223701.db2.gz FOYYWLCBBCLBHV-UHFFFAOYSA-N -1 0 192.218 0.972 10 0 ACAERM O=S([O-])C[C@@H]1CCCOC1 259535917 538290905 /nfs/dbraw/zinc/29/09/05/538290905.db2.gz BNCDIAJIYMIDRD-ZCFIWIBFSA-N -1 0 164.226 0.635 10 0 ACAERM CCOC(=O)[C@@H]1C[C@@]12C[C@H]2C(=O)[O-] 259835197 538290932 /nfs/dbraw/zinc/29/09/32/538290932.db2.gz OWORTXGVDSGDKQ-ATVXKPNKSA-N -1 0 184.191 0.660 10 0 ACAERM CCOC(=O)[C@@H]1C[C@@]12C[C@@H]2C(=O)[O-] 259836055 538291432 /nfs/dbraw/zinc/29/14/32/538291432.db2.gz OWORTXGVDSGDKQ-QIOHGKGESA-N -1 0 184.191 0.660 10 0 ACAERM CCOC(=O)[C@@H]1C[C@]12C[C@@H]2C(=O)[O-] 259835202 538291541 /nfs/dbraw/zinc/29/15/41/538291541.db2.gz OWORTXGVDSGDKQ-JHEQGTHGSA-N -1 0 184.191 0.660 10 0 ACAERM O=S([O-])CC1CCOCC1 259617460 538291726 /nfs/dbraw/zinc/29/17/26/538291726.db2.gz DZZTWMJIFHUBHR-UHFFFAOYSA-N -1 0 164.226 0.635 10 0 ACAERM CCOC(=O)[C@@H]1C[C@]12C[C@H]2C(=O)[O-] 259836057 538292051 /nfs/dbraw/zinc/29/20/51/538292051.db2.gz OWORTXGVDSGDKQ-WATHFIQWSA-N -1 0 184.191 0.660 10 0 ACAERM O=S([O-])C[C@H]1CCCOC1 259535909 538292494 /nfs/dbraw/zinc/29/24/94/538292494.db2.gz BNCDIAJIYMIDRD-LURJTMIESA-N -1 0 164.226 0.635 10 0 ACAERM CCOC(=O)c1n[nH]nc1COC 260179329 538293569 /nfs/dbraw/zinc/29/35/69/538293569.db2.gz OJDYYKIOQVCEAR-UHFFFAOYSA-N -1 0 185.183 0.128 10 0 ACAERM CCOC(=O)c1n[nH]nc1CN(C)C 260006597 538293679 /nfs/dbraw/zinc/29/36/79/538293679.db2.gz DBMONTUGDVQZHI-UHFFFAOYSA-N -1 0 198.226 0.043 10 0 ACAERM COc1cc(C([O-])=CC(C)=O)nn1C 300979467 538297788 /nfs/dbraw/zinc/29/77/88/538297788.db2.gz RNSDLXPOSSLEFZ-UHFFFAOYSA-N -1 0 196.206 0.591 10 0 ACAERM COCCc1ncc(C)c(C(=O)[O-])n1 300985275 538298334 /nfs/dbraw/zinc/29/83/34/538298334.db2.gz UYKDGGXAMWVCPU-UHFFFAOYSA-N -1 0 196.206 0.672 10 0 ACAERM Cn1cc([C@@H]2CCO[C@H]2C(=O)[O-])cn1 306900854 538311029 /nfs/dbraw/zinc/31/10/29/538311029.db2.gz MUNYUHVLHHSVNJ-JGVFFNPUSA-N -1 0 196.206 0.377 10 0 ACAERM O=C([O-])[C@H]1CCCO[C@H]1c1ncc[nH]1 306901198 538311230 /nfs/dbraw/zinc/31/12/30/538311230.db2.gz GDMMSFHOCFPWGF-NKWVEPMBSA-N -1 0 196.206 0.962 10 0 ACAERM O=C([O-])[C@@H]1CCCO[C@@H]1c1ncc[nH]1 306901202 538311402 /nfs/dbraw/zinc/31/14/02/538311402.db2.gz GDMMSFHOCFPWGF-RQJHMYQMSA-N -1 0 196.206 0.962 10 0 ACAERM Cn1cc([C@H]2CCO[C@H]2C(=O)[O-])cn1 306900853 538311807 /nfs/dbraw/zinc/31/18/07/538311807.db2.gz MUNYUHVLHHSVNJ-HTQZYQBOSA-N -1 0 196.206 0.377 10 0 ACAERM Cn1cc([C@H]2CCO[C@@H]2C(=O)[O-])cn1 306900855 538311833 /nfs/dbraw/zinc/31/18/33/538311833.db2.gz MUNYUHVLHHSVNJ-SFYZADRCSA-N -1 0 196.206 0.377 10 0 ACAERM O=C([O-])c1noc(COC2CCC2)n1 314260215 538323613 /nfs/dbraw/zinc/32/36/13/538323613.db2.gz IDWDGCBNMCRYHN-UHFFFAOYSA-N -1 0 198.178 0.837 10 0 ACAERM CC(C)OCn1cc(N)c(C(=O)[O-])n1 308553844 538324015 /nfs/dbraw/zinc/32/40/15/538324015.db2.gz UEMVAYFDBSOEQE-UHFFFAOYSA-N -1 0 199.210 0.546 10 0 ACAERM COCc1nsc(=NCCF)[n-]1 379328331 538348700 /nfs/dbraw/zinc/34/87/00/538348700.db2.gz OVTMRJNFZPVHCQ-UHFFFAOYSA-N -1 0 191.231 0.488 10 0 ACAERM CC(C)N(C)C(=O)C1CC(C(=O)[O-])C1 379565159 538414631 /nfs/dbraw/zinc/41/46/31/538414631.db2.gz BMRGMNVNROYQFM-UHFFFAOYSA-N -1 0 199.250 0.964 10 0 ACAERM C[C@@H](O)CCN=c1[n-]nc(C2CC2)o1 379591919 538419807 /nfs/dbraw/zinc/41/98/07/538419807.db2.gz XYPYULYZADTRMO-ZCFIWIBFSA-N -1 0 197.238 0.552 10 0 ACAERM CN(C(=O)C1CC(C(=O)[O-])C1)C1CC1 379625091 538425074 /nfs/dbraw/zinc/42/50/74/538425074.db2.gz JMBXEZGXFNUGEU-UHFFFAOYSA-N -1 0 197.234 0.718 10 0 ACAERM Cc1n[n-]c(=NCC2(CCO)CC2)o1 379660002 538426929 /nfs/dbraw/zinc/42/69/29/538426929.db2.gz OZRNQDCMLSSKEW-UHFFFAOYSA-N -1 0 197.238 0.374 10 0 ACAERM O=C([O-])CCOCCOCC1CC1 385270117 538428968 /nfs/dbraw/zinc/42/89/68/538428968.db2.gz XCZREMZIAVYUGU-UHFFFAOYSA-N -1 0 188.223 0.904 10 0 ACAERM CO[C@@H](C)CSc1n[nH]c(=O)[n-]1 388455861 538432624 /nfs/dbraw/zinc/43/26/24/538432624.db2.gz CWADJZGSVGIBEF-BYPYZUCNSA-N -1 0 189.240 0.637 10 0 ACAERM CO[C@H](C)CSc1n[nH]c(=O)[n-]1 388455862 538432877 /nfs/dbraw/zinc/43/28/77/538432877.db2.gz CWADJZGSVGIBEF-SCSAIBSYSA-N -1 0 189.240 0.637 10 0 ACAERM COC[C@@H](C)Sc1n[nH]c(=O)[n-]1 388524854 538433158 /nfs/dbraw/zinc/43/31/58/538433158.db2.gz ZCSVUUWSPBQJSY-SCSAIBSYSA-N -1 0 189.240 0.637 10 0 ACAERM COC[C@H](C)Sc1n[nH]c(=O)[n-]1 388524848 538433388 /nfs/dbraw/zinc/43/33/88/538433388.db2.gz ZCSVUUWSPBQJSY-BYPYZUCNSA-N -1 0 189.240 0.637 10 0 ACAERM CCCNC(=O)C1CC(C(=O)[O-])C1 388678113 538436413 /nfs/dbraw/zinc/43/64/13/538436413.db2.gz ZLYRYQGQROSSGY-UHFFFAOYSA-N -1 0 185.223 0.623 10 0 ACAERM CCN(CC)C(=O)C1CC(C(=O)[O-])C1 389221040 538439283 /nfs/dbraw/zinc/43/92/83/538439283.db2.gz NGAQBWUGHMPKMP-UHFFFAOYSA-N -1 0 199.250 0.966 10 0 ACAERM CCOC(=O)C1(S(=O)[O-])CCC1 675062434 538450016 /nfs/dbraw/zinc/45/00/16/538450016.db2.gz TVMCJAFPCHASDG-UHFFFAOYSA-N -1 0 192.236 0.694 10 0 ACAERM O=C([O-])c1nncn1CC1CC1 669376765 538443137 /nfs/dbraw/zinc/44/31/37/538443137.db2.gz PBMPKMCZFSXCIT-UHFFFAOYSA-N -1 0 167.168 0.386 10 0 ACAERM Cc1nocc1-c1nc(C(=O)[O-])no1 402527797 538441596 /nfs/dbraw/zinc/44/15/96/538441596.db2.gz IYPMCWUORWBHCC-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM COc1c(C=O)cc(O)cc1C(=O)[O-] 669372268 538442388 /nfs/dbraw/zinc/44/23/88/538442388.db2.gz LXFAMPKVXFKQBL-UHFFFAOYSA-N -1 0 196.158 0.912 10 0 ACAERM O=C([O-])c1cn(C2COC2)cn1 669374201 538442434 /nfs/dbraw/zinc/44/24/34/538442434.db2.gz BMWZWFMXSLCJPK-UHFFFAOYSA-N -1 0 168.152 0.153 10 0 ACAERM COc1cc(C=O)c(O)c(C(=O)[O-])c1 669372730 538442462 /nfs/dbraw/zinc/44/24/62/538442462.db2.gz XZDMRRNGHRXDTN-UHFFFAOYSA-N -1 0 196.158 0.912 10 0 ACAERM O=Cc1cccc(CC(=O)[O-])c1O 669371985 538442507 /nfs/dbraw/zinc/44/25/07/538442507.db2.gz FTXKGINZCPCRHK-UHFFFAOYSA-N -1 0 180.159 0.832 10 0 ACAERM CCCCn1cnnc1C(=O)[O-] 669376833 538442754 /nfs/dbraw/zinc/44/27/54/538442754.db2.gz WKTMVNQEVOOHBD-UHFFFAOYSA-N -1 0 169.184 0.776 10 0 ACAERM O=C([O-])c1nncn1C1CCOCC1 669376715 538442842 /nfs/dbraw/zinc/44/28/42/538442842.db2.gz KLTCYLOWODWPKT-UHFFFAOYSA-N -1 0 197.194 0.328 10 0 ACAERM CC[C@@H](C)n1cnnc1C(=O)[O-] 669376820 538442893 /nfs/dbraw/zinc/44/28/93/538442893.db2.gz VBYDQXMRMUMWPS-RXMQYKEDSA-N -1 0 169.184 0.947 10 0 ACAERM COCCCn1cnnc1C(=O)[O-] 669376831 538442908 /nfs/dbraw/zinc/44/29/08/538442908.db2.gz WIYNGRWKNODAOQ-UHFFFAOYSA-N -1 0 185.183 0.013 10 0 ACAERM CC[C@H](C)n1cnnc1C(=O)[O-] 669376821 538443074 /nfs/dbraw/zinc/44/30/74/538443074.db2.gz VBYDQXMRMUMWPS-YFKPBYRVSA-N -1 0 169.184 0.947 10 0 ACAERM O=C([O-])c1nncn1-c1cccnc1 669376671 538443087 /nfs/dbraw/zinc/44/30/87/538443087.db2.gz HHRGXBIDBSFOIH-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1nncn1CC1CCC1 669376777 538443217 /nfs/dbraw/zinc/44/32/17/538443217.db2.gz PWYVTGVTGRCEOR-UHFFFAOYSA-N -1 0 181.195 0.776 10 0 ACAERM CNc1nc(Cl)cc(C(=O)[O-])n1 669378705 538444934 /nfs/dbraw/zinc/44/49/34/538444934.db2.gz NLDZMEYADSTPBQ-UHFFFAOYSA-N -1 0 187.586 0.870 10 0 ACAERM Nc1cc2nc(C(=O)[O-])cn2cn1 669381957 538446022 /nfs/dbraw/zinc/44/60/22/538446022.db2.gz BQKKYFOZDNXMGI-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM NOC1(CC(=O)[O-])CCCC1 669384756 538447042 /nfs/dbraw/zinc/44/70/42/538447042.db2.gz DMYOFAYLTQNPJV-UHFFFAOYSA-N -1 0 159.185 0.664 10 0 ACAERM C[C@H]1CC[C@@](CC(=O)[O-])(ON)C1 669384723 538447120 /nfs/dbraw/zinc/44/71/20/538447120.db2.gz CMFFTWIQEYSPEP-POYBYMJQSA-N -1 0 173.212 0.910 10 0 ACAERM C[C@H]1CC[C@](CC(=O)[O-])(ON)C1 669384725 538447153 /nfs/dbraw/zinc/44/71/53/538447153.db2.gz CMFFTWIQEYSPEP-XPUUQOCRSA-N -1 0 173.212 0.910 10 0 ACAERM C[C@@H]1CC[C@](CC(=O)[O-])(ON)C1 669384724 538447181 /nfs/dbraw/zinc/44/71/81/538447181.db2.gz CMFFTWIQEYSPEP-SVRRBLITSA-N -1 0 173.212 0.910 10 0 ACAERM C[C@@H]1CC[C@@](CC(=O)[O-])(ON)C1 669384722 538447267 /nfs/dbraw/zinc/44/72/67/538447267.db2.gz CMFFTWIQEYSPEP-HTRCEHHLSA-N -1 0 173.212 0.910 10 0 ACAERM COc1nsc(C=O)c1C(=O)[O-] 675051555 538447430 /nfs/dbraw/zinc/44/74/30/538447430.db2.gz VEUABJSWWOFVLG-UHFFFAOYSA-N -1 0 187.176 0.662 10 0 ACAERM COC(=O)[C@@H]1O[C@H](C(=O)[O-])C[C@H]1C 675051765 538447436 /nfs/dbraw/zinc/44/74/36/538447436.db2.gz CPLXCIXREPKZSZ-NGJCXOISSA-N -1 0 188.179 0.038 10 0 ACAERM C[C@H]1C[C@@H](C)NC(=O)[C@H]1CC(=O)[O-] 675051344 538447437 /nfs/dbraw/zinc/44/74/37/538447437.db2.gz QPKPFQVXWPDDAQ-XVMARJQXSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@H]1C[C@@H](C)[C@@H](CC(=O)[O-])C(=O)N1 675051329 538447577 /nfs/dbraw/zinc/44/75/77/538447577.db2.gz QPKPFQVXWPDDAQ-FSDSQADBSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H]1C[C@@H](C)NC(=O)[C@@H]1CC(=O)[O-] 675051339 538447595 /nfs/dbraw/zinc/44/75/95/538447595.db2.gz QPKPFQVXWPDDAQ-RRKCRQDMSA-N -1 0 185.223 0.622 10 0 ACAERM COC(=O)[C@@H]1O[C@@H](C(=O)[O-])C[C@@H]1C 675051763 538447715 /nfs/dbraw/zinc/44/77/15/538447715.db2.gz CPLXCIXREPKZSZ-KVQBGUIXSA-N -1 0 188.179 0.038 10 0 ACAERM O=S1(=O)CC[C@H](C(F)(F)F)[N-]1 675051055 538447655 /nfs/dbraw/zinc/44/76/55/538447655.db2.gz ILQARAABESRHBW-GSVOUGTGSA-N -1 0 189.158 0.240 10 0 ACAERM C[C@@H]1C[C@@H](C)[C@H](CC(=O)[O-])C(=O)N1 675051331 538447669 /nfs/dbraw/zinc/44/76/69/538447669.db2.gz QPKPFQVXWPDDAQ-QYNIQEEDSA-N -1 0 185.223 0.622 10 0 ACAERM O=S1(=O)CC[C@@H](C(F)(F)F)[N-]1 675051056 538447783 /nfs/dbraw/zinc/44/77/83/538447783.db2.gz ILQARAABESRHBW-VKHMYHEASA-N -1 0 189.158 0.240 10 0 ACAERM Cc1[n-]n(C)c(=O)c1[C@H]1CCOC1 675053267 538447914 /nfs/dbraw/zinc/44/79/14/538447914.db2.gz FTATZISGXNKUME-ZETCQYMHSA-N -1 0 182.223 0.938 10 0 ACAERM CNOC1(CC(=O)[O-])CCC1 675053182 538447917 /nfs/dbraw/zinc/44/79/17/538447917.db2.gz HIUYLLCDUVCWIG-UHFFFAOYSA-N -1 0 159.185 0.535 10 0 ACAERM COC[C@H]1C[C@@]1(C)C(=O)[O-] 675052926 538447938 /nfs/dbraw/zinc/44/79/38/538447938.db2.gz CGIYZJPWGABZJM-IYSWYEEDSA-N -1 0 144.170 0.744 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1cncnc1 675052789 538447975 /nfs/dbraw/zinc/44/79/75/538447975.db2.gz ANZOXEYUIWQVCH-UHFFFAOYSA-N -1 0 190.206 0.891 10 0 ACAERM Cc1[n-]n(C)c(=O)c1[C@@H]1CCOC1 675053264 538448051 /nfs/dbraw/zinc/44/80/51/538448051.db2.gz FTATZISGXNKUME-SSDOTTSWSA-N -1 0 182.223 0.938 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1cncn1C 675053349 538448128 /nfs/dbraw/zinc/44/81/28/538448128.db2.gz GOQAZRWIBPXZRA-UHFFFAOYSA-N -1 0 192.222 0.835 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1nccn1C 675052913 538448193 /nfs/dbraw/zinc/44/81/93/538448193.db2.gz CHZRWAIZGIEERP-UHFFFAOYSA-N -1 0 192.222 0.835 10 0 ACAERM CN(C)Cc1nsc(C(=O)[O-])n1 675054571 538448496 /nfs/dbraw/zinc/44/84/96/538448496.db2.gz HZZDSKNVWZLBAO-UHFFFAOYSA-N -1 0 187.224 0.298 10 0 ACAERM CN(C)c1[nH]c(=O)cc(N)c1C(=O)[O-] 675053498 538448297 /nfs/dbraw/zinc/44/82/97/538448297.db2.gz HQIVBHNRGNYNOB-UHFFFAOYSA-N -1 0 197.194 0.134 10 0 ACAERM COC[C@@H]1C[C@@]1(C)C(=O)[O-] 675052920 538448372 /nfs/dbraw/zinc/44/83/72/538448372.db2.gz CGIYZJPWGABZJM-CAHLUQPWSA-N -1 0 144.170 0.744 10 0 ACAERM O=C([O-])CC1(C2CC2)COC1 675052189 538448378 /nfs/dbraw/zinc/44/83/78/538448378.db2.gz AEZHISDHVBBBBM-UHFFFAOYSA-N -1 0 156.181 0.888 10 0 ACAERM O=C([O-])c1nc(CN2CCC2)ns1 675053888 538448396 /nfs/dbraw/zinc/44/83/96/538448396.db2.gz ACLLEIWEYXKHDL-UHFFFAOYSA-N -1 0 199.235 0.442 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1ncccn1 675054191 538448652 /nfs/dbraw/zinc/44/86/52/538448652.db2.gz OFKQVGWFRFTXCY-UHFFFAOYSA-N -1 0 190.206 0.891 10 0 ACAERM C[C@@H]1CCC[C@@]1(CC(=O)[O-])ON 675055751 538448515 /nfs/dbraw/zinc/44/85/15/538448515.db2.gz XIPQBQJSQKWZND-SVRRBLITSA-N -1 0 173.212 0.910 10 0 ACAERM CC(C)C[C@H]1CNC(=O)C[C@H]1C(=O)[O-] 675055525 538448553 /nfs/dbraw/zinc/44/85/53/538448553.db2.gz UXXDFCPFBLSFJN-JGVFFNPUSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)C[C@@H]1CNC(=O)C[C@H]1C(=O)[O-] 675055524 538448561 /nfs/dbraw/zinc/44/85/61/538448561.db2.gz UXXDFCPFBLSFJN-HTQZYQBOSA-N -1 0 199.250 0.869 10 0 ACAERM NO[C@@]1(CC(=O)[O-])CCCSC1 675055828 538448565 /nfs/dbraw/zinc/44/85/65/538448565.db2.gz ZEGQVXHIDCGABK-SSDOTTSWSA-N -1 0 191.252 0.617 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1cccnn1 675054263 538448601 /nfs/dbraw/zinc/44/86/01/538448601.db2.gz PGXCEBMZEWWZBK-UHFFFAOYSA-N -1 0 190.206 0.891 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1ncns1 675055262 538448632 /nfs/dbraw/zinc/44/86/32/538448632.db2.gz YOIHXKWYKOXJEF-UHFFFAOYSA-N -1 0 196.235 0.953 10 0 ACAERM CNOC1(CC(=O)[O-])CCOCC1 675054508 538448637 /nfs/dbraw/zinc/44/86/37/538448637.db2.gz NWGBDJBWWNPBHA-UHFFFAOYSA-N -1 0 189.211 0.161 10 0 ACAERM CC[C@H]1CNC(=O)C[C@H]1C(=O)[O-] 675055396 538448644 /nfs/dbraw/zinc/44/86/44/538448644.db2.gz SEUKNMHLOUELKH-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1cnn(C)c1 675054503 538448906 /nfs/dbraw/zinc/44/89/06/538448906.db2.gz RBGYZINYHRWDIR-UHFFFAOYSA-N -1 0 192.222 0.835 10 0 ACAERM NO[C@]1(CC(=O)[O-])CCCSC1 675055829 538448817 /nfs/dbraw/zinc/44/88/17/538448817.db2.gz ZEGQVXHIDCGABK-ZETCQYMHSA-N -1 0 191.252 0.617 10 0 ACAERM CC[C@@H]1CNC(=O)C[C@@H]1C(=O)[O-] 675055398 538448830 /nfs/dbraw/zinc/44/88/30/538448830.db2.gz SEUKNMHLOUELKH-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM CNOC1(CC(=O)[O-])CCCC1 675054695 538448833 /nfs/dbraw/zinc/44/88/33/538448833.db2.gz PBLGAQGZORGBLQ-UHFFFAOYSA-N -1 0 173.212 0.925 10 0 ACAERM CC(C)C[C@H]1CNC(=O)C[C@@H]1C(=O)[O-] 675055527 538448913 /nfs/dbraw/zinc/44/89/13/538448913.db2.gz UXXDFCPFBLSFJN-YUMQZZPRSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H]1CCC[C@@]1(CC(=O)[O-])ON 675055752 538448893 /nfs/dbraw/zinc/44/88/93/538448893.db2.gz XIPQBQJSQKWZND-XPUUQOCRSA-N -1 0 173.212 0.910 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1cnccn1 675055276 538448976 /nfs/dbraw/zinc/44/89/76/538448976.db2.gz YVVSNTRSRRGSRL-UHFFFAOYSA-N -1 0 190.206 0.891 10 0 ACAERM C[C@@H]1CCC[C@]1(CC(=O)[O-])ON 675055749 538448996 /nfs/dbraw/zinc/44/89/96/538448996.db2.gz XIPQBQJSQKWZND-HTRCEHHLSA-N -1 0 173.212 0.910 10 0 ACAERM O=C([O-])C[C@@H]1CC[C@H](CF)O1 675056540 538449061 /nfs/dbraw/zinc/44/90/61/538449061.db2.gz MRWBFQFWHVHYKN-NTSWFWBYSA-N -1 0 162.160 0.978 10 0 ACAERM O=C([O-])[C@H]1OCC[C@H]1Cn1cccc1 675058500 538449081 /nfs/dbraw/zinc/44/90/81/538449081.db2.gz JIHXMGGKIDYSFL-IUCAKERBSA-N -1 0 195.218 0.978 10 0 ACAERM O=C([O-])C[C@@H]1CC[C@@H](CF)O1 675056543 538449107 /nfs/dbraw/zinc/44/91/07/538449107.db2.gz MRWBFQFWHVHYKN-WDSKDSINSA-N -1 0 162.160 0.978 10 0 ACAERM O=C1OCc2c1cccc2[S@](=O)[O-] 675059211 538449113 /nfs/dbraw/zinc/44/91/13/538449113.db2.gz DHHJDAFVNDMZRF-UHFFFAOYSA-N -1 0 198.199 0.938 10 0 ACAERM O=C([O-])[C@@H]1OCC[C@H]1Cn1cccc1 675058499 538449161 /nfs/dbraw/zinc/44/91/61/538449161.db2.gz JIHXMGGKIDYSFL-DTWKUNHWSA-N -1 0 195.218 0.978 10 0 ACAERM O=C([O-])C[C@H]1CC[C@H](CF)O1 675056541 538449193 /nfs/dbraw/zinc/44/91/93/538449193.db2.gz MRWBFQFWHVHYKN-PHDIDXHHSA-N -1 0 162.160 0.978 10 0 ACAERM O=C([O-])[C@H]1OCC[C@@H]1Cn1cccc1 675058498 538449383 /nfs/dbraw/zinc/44/93/83/538449383.db2.gz JIHXMGGKIDYSFL-BDAKNGLRSA-N -1 0 195.218 0.978 10 0 ACAERM CCC(=O)Nc1nn(C)cc1C(=O)[O-] 675056413 538449285 /nfs/dbraw/zinc/44/92/85/538449285.db2.gz JSHTVKXYRFZJAV-UHFFFAOYSA-N -1 0 197.194 0.467 10 0 ACAERM COC(=O)[C@@H]1CCC[C@@H]1S(=O)[O-] 675061999 538449735 /nfs/dbraw/zinc/44/97/35/538449735.db2.gz YIHWOHWGFALXJA-RITPCOANSA-N -1 0 192.236 0.550 10 0 ACAERM COC[C@@](C)(F)CS(=O)[O-] 675062510 538449701 /nfs/dbraw/zinc/44/97/01/538449701.db2.gz VVGZAOPPHUKXTG-RXMQYKEDSA-N -1 0 170.205 0.583 10 0 ACAERM CO[C@@H](CS(=O)[O-])C1CC1 675062119 538449703 /nfs/dbraw/zinc/44/97/03/538449703.db2.gz FVOQDQJDLARTSM-LURJTMIESA-N -1 0 164.226 0.633 10 0 ACAERM O=S([O-])[C@@H]1C[C@@H]2CC[C@H]1O2 675062114 538449716 /nfs/dbraw/zinc/44/97/16/538449716.db2.gz FOVYZGJMSDDDMW-KVQBGUIXSA-N -1 0 162.210 0.528 10 0 ACAERM Cc1nn2cccnc2c1[S@](=O)[O-] 675062439 538449728 /nfs/dbraw/zinc/44/97/28/538449728.db2.gz UBYRXAIPLIINIG-UHFFFAOYSA-N -1 0 197.219 0.618 10 0 ACAERM CO[C@@]1(CS(=O)[O-])CCOC1 675062220 538449739 /nfs/dbraw/zinc/44/97/39/538449739.db2.gz LWEFWUGNNRNSRL-LURJTMIESA-N -1 0 180.225 0.014 10 0 ACAERM O=S([O-])CC[C@@H]1CCOC1 675062160 538449744 /nfs/dbraw/zinc/44/97/44/538449744.db2.gz IMXCJUGWWQJOJA-LURJTMIESA-N -1 0 164.226 0.635 10 0 ACAERM O=[S@]([O-])c1cn2c(n1)CCCC2 675061950 538449746 /nfs/dbraw/zinc/44/97/46/538449746.db2.gz VCYJETAOQCTLDE-UHFFFAOYSA-N -1 0 186.236 0.800 10 0 ACAERM O=[S@]([O-])Cc1noc(C2CC2)n1 675062541 538449750 /nfs/dbraw/zinc/44/97/50/538449750.db2.gz HUBGOFIVJIBGPL-UHFFFAOYSA-N -1 0 188.208 0.669 10 0 ACAERM O=c1[nH]cc([S@](=O)[O-])s1 675062210 538449760 /nfs/dbraw/zinc/44/97/60/538449760.db2.gz LKVZCPMLQHUJML-UHFFFAOYSA-N -1 0 165.195 0.429 10 0 ACAERM CCOC[C@H](C)CS(=O)[O-] 675061830 538449769 /nfs/dbraw/zinc/44/97/69/538449769.db2.gz PKPURUBLWGFRDS-LURJTMIESA-N -1 0 166.242 0.881 10 0 ACAERM O=S([O-])CC1(F)CC1 675062129 538449786 /nfs/dbraw/zinc/44/97/86/538449786.db2.gz GUYRNKAWVHSJNL-UHFFFAOYSA-N -1 0 138.163 0.710 10 0 ACAERM O=S([O-])CCO[C@H]1CC1(F)F 675062531 538449787 /nfs/dbraw/zinc/44/97/87/538449787.db2.gz WJTUALLEVMRWAP-BYPYZUCNSA-N -1 0 186.179 0.632 10 0 ACAERM O=[S@]([O-])c1cnn2c1OCCC2 675061762 538449788 /nfs/dbraw/zinc/44/97/88/538449788.db2.gz ORQFOIXPFKOOIW-UHFFFAOYSA-N -1 0 188.208 0.246 10 0 ACAERM CO[C@H](CS(=O)[O-])C(C)C 675062391 538449790 /nfs/dbraw/zinc/44/97/90/538449790.db2.gz SHNGAPXFBNLTJT-ZCFIWIBFSA-N -1 0 166.242 0.879 10 0 ACAERM O=S([O-])CCO[C@@H]1CC1(F)F 675062536 538449801 /nfs/dbraw/zinc/44/98/01/538449801.db2.gz WJTUALLEVMRWAP-SCSAIBSYSA-N -1 0 186.179 0.632 10 0 ACAERM CCN(CC)C(=O)CS(=O)[O-] 675061642 538449811 /nfs/dbraw/zinc/44/98/11/538449811.db2.gz MBHBVUGLTCWMJC-UHFFFAOYSA-N -1 0 179.241 0.077 10 0 ACAERM O=S([O-])CC1(F)CCOCC1 675061647 538449814 /nfs/dbraw/zinc/44/98/14/538449814.db2.gz MEQPWBSJPONOMP-UHFFFAOYSA-N -1 0 182.216 0.727 10 0 ACAERM COCC[C@H](C)S(=O)[O-] 675061607 538449819 /nfs/dbraw/zinc/44/98/19/538449819.db2.gz KLTHIIGRBNRRNZ-YFKPBYRVSA-N -1 0 152.215 0.633 10 0 ACAERM Cc1ncc([S@](=O)[O-])o1 675062180 538449824 /nfs/dbraw/zinc/44/98/24/538449824.db2.gz JMZSTWAHLOHUOA-UHFFFAOYSA-N -1 0 147.155 0.564 10 0 ACAERM COC(=O)[C@@H]1CCC[C@H]1S(=O)[O-] 675061998 538449832 /nfs/dbraw/zinc/44/98/32/538449832.db2.gz YIHWOHWGFALXJA-PHDIDXHHSA-N -1 0 192.236 0.550 10 0 ACAERM Cn1ncc(C2CC2)c1[S@](=O)[O-] 675062580 538449865 /nfs/dbraw/zinc/44/98/65/538449865.db2.gz XTFCKSBNAWTZGR-UHFFFAOYSA-N -1 0 186.236 0.878 10 0 ACAERM O=S([O-])CC[C@H]1CCOC1 675062161 538449878 /nfs/dbraw/zinc/44/98/78/538449878.db2.gz IMXCJUGWWQJOJA-ZCFIWIBFSA-N -1 0 164.226 0.635 10 0 ACAERM CO[C@@H](CS(=O)[O-])C(C)C 675062390 538449883 /nfs/dbraw/zinc/44/98/83/538449883.db2.gz SHNGAPXFBNLTJT-LURJTMIESA-N -1 0 166.242 0.879 10 0 ACAERM O=C1OCc2ccc([S@](=O)[O-])cc21 675061473 538449885 /nfs/dbraw/zinc/44/98/85/538449885.db2.gz YGOMRDOMSKWRRY-UHFFFAOYSA-N -1 0 198.199 0.938 10 0 ACAERM COC[C@@H](C)CS(=O)[O-] 675061908 538449920 /nfs/dbraw/zinc/44/99/20/538449920.db2.gz SCGLVVVQNAIVSF-RXMQYKEDSA-N -1 0 152.215 0.491 10 0 ACAERM COC1(CS(=O)[O-])CCC1 675062382 538449922 /nfs/dbraw/zinc/44/99/22/538449922.db2.gz RVDGBYXOFSPMDE-UHFFFAOYSA-N -1 0 164.226 0.777 10 0 ACAERM O=S([O-])C[C@@H]1C[C@@H]2COC[C@@H]2O1 675062527 538449927 /nfs/dbraw/zinc/44/99/27/538449927.db2.gz HJLSBCSPZOFPBA-VQVTYTSYSA-N -1 0 192.236 0.012 10 0 ACAERM COCC[C@@H](C)S(=O)[O-] 675061606 538449932 /nfs/dbraw/zinc/44/99/32/538449932.db2.gz KLTHIIGRBNRRNZ-RXMQYKEDSA-N -1 0 152.215 0.633 10 0 ACAERM CC[C@@H](CS(=O)[O-])OC 675062122 538449934 /nfs/dbraw/zinc/44/99/34/538449934.db2.gz GFSCFBGBTPJJRZ-YFKPBYRVSA-N -1 0 152.215 0.633 10 0 ACAERM O=[S@]([O-])c1c(F)cncc1F 675062251 538449938 /nfs/dbraw/zinc/44/99/38/538449938.db2.gz AFJXEXQUPNBHHA-UHFFFAOYSA-N -1 0 179.147 0.940 10 0 ACAERM Cc1cc(C(N)=O)cc([S@](=O)[O-])c1 675062557 538449951 /nfs/dbraw/zinc/44/99/51/538449951.db2.gz XIHKKCJYJBLQKM-UHFFFAOYSA-N -1 0 199.231 0.675 10 0 ACAERM O=S([O-])[C@H]1C[C@@H]2CC[C@H]1O2 675062113 538449952 /nfs/dbraw/zinc/44/99/52/538449952.db2.gz FOVYZGJMSDDDMW-JKUQZMGJSA-N -1 0 162.210 0.528 10 0 ACAERM C[C@@H]1C[C@@H](S(=O)[O-])CCO1 675061837 538449967 /nfs/dbraw/zinc/44/99/67/538449967.db2.gz PVEFZYYUWYAWMX-RITPCOANSA-N -1 0 164.226 0.776 10 0 ACAERM COC(=O)C(C)(C)CS(=O)[O-] 675061930 538449968 /nfs/dbraw/zinc/44/99/68/538449968.db2.gz UGIHASYCQKHVQQ-UHFFFAOYSA-N -1 0 180.225 0.407 10 0 ACAERM CO[C@@H]1CCC[C@@H]1S(=O)[O-] 675062497 538449973 /nfs/dbraw/zinc/44/99/73/538449973.db2.gz VAMIBWHIZBTNOB-RITPCOANSA-N -1 0 164.226 0.776 10 0 ACAERM CC[C@H](CS(=O)[O-])OC 675062121 538449983 /nfs/dbraw/zinc/44/99/83/538449983.db2.gz GFSCFBGBTPJJRZ-RXMQYKEDSA-N -1 0 152.215 0.633 10 0 ACAERM O=C1OCC[C@H]1CCS(=O)[O-] 675061944 538450000 /nfs/dbraw/zinc/45/00/00/538450000.db2.gz UXEWUGNTRQAFDE-YFKPBYRVSA-N -1 0 178.209 0.161 10 0 ACAERM COC1(CS(=O)[O-])CCOCC1 675062355 538450002 /nfs/dbraw/zinc/45/00/02/538450002.db2.gz QQSMNFAOZODEKX-UHFFFAOYSA-N -1 0 194.252 0.404 10 0 ACAERM O=[S@]([O-])c1cnn(CC2CC2)c1 675061835 538450006 /nfs/dbraw/zinc/45/00/06/538450006.db2.gz PUZCRSHDSOIWJT-UHFFFAOYSA-N -1 0 186.236 0.874 10 0 ACAERM COC(=O)[C@@H]1CC[C@@H]1S(=O)[O-] 675062288 538450007 /nfs/dbraw/zinc/45/00/07/538450007.db2.gz ATHMQUSZIYVGHE-UHNVWZDZSA-N -1 0 178.209 0.160 10 0 ACAERM CO[C@@H]1CCC[C@H]1S(=O)[O-] 675062495 538450008 /nfs/dbraw/zinc/45/00/08/538450008.db2.gz VAMIBWHIZBTNOB-PHDIDXHHSA-N -1 0 164.226 0.776 10 0 ACAERM O=[S@]([O-])CCn1ccnc1 675062592 538450011 /nfs/dbraw/zinc/45/00/11/538450011.db2.gz IUOTWKVCSWXRGK-UHFFFAOYSA-N -1 0 160.198 0.105 10 0 ACAERM O=S([O-])[C@@H]1CC[C@@H]1F 675062100 538450029 /nfs/dbraw/zinc/45/00/29/538450029.db2.gz DPARYWJFQGLJLO-IUYQGCFVSA-N -1 0 138.163 0.709 10 0 ACAERM CCn1nccc1[S@](=O)[O-] 675061862 538450019 /nfs/dbraw/zinc/45/00/19/538450019.db2.gz RCAHXPFGWZSDIK-UHFFFAOYSA-N -1 0 160.198 0.484 10 0 ACAERM O=[S@]([O-])c1cncc(Cl)n1 675062403 538450044 /nfs/dbraw/zinc/45/00/44/538450044.db2.gz DEIVCJRFYJYAIA-UHFFFAOYSA-N -1 0 178.600 0.711 10 0 ACAERM C[C@@H]1COCC[C@H]1S(=O)[O-] 675061892 538450046 /nfs/dbraw/zinc/45/00/46/538450046.db2.gz RNAIYAAFVBBCFH-PHDIDXHHSA-N -1 0 164.226 0.633 10 0 ACAERM CO[C@]1(CS(=O)[O-])CCOC1 675062221 538450082 /nfs/dbraw/zinc/45/00/82/538450082.db2.gz LWEFWUGNNRNSRL-ZCFIWIBFSA-N -1 0 180.225 0.014 10 0 ACAERM CCc1[nH]c(=O)sc1[S@](=O)[O-] 675061957 538450089 /nfs/dbraw/zinc/45/00/89/538450089.db2.gz VONUTMRJNQCKDB-UHFFFAOYSA-N -1 0 193.249 0.992 10 0 ACAERM CCn1ccc([S@](=O)[O-])n1 675062559 538450100 /nfs/dbraw/zinc/45/01/00/538450100.db2.gz IBFVEWGTYHWBDO-UHFFFAOYSA-N -1 0 160.198 0.484 10 0 ACAERM Cc1nc([S@](=O)[O-])[nH]c1C 675062389 538450105 /nfs/dbraw/zinc/45/01/05/538450105.db2.gz CQVJDARNLDYXCM-UHFFFAOYSA-N -1 0 160.198 0.607 10 0 ACAERM COC(=O)c1cc([S@](=O)[O-])on1 675061983 538450108 /nfs/dbraw/zinc/45/01/08/538450108.db2.gz WXGJIGPGIIFRGJ-UHFFFAOYSA-N -1 0 191.164 0.042 10 0 ACAERM COCC1(S(=O)[O-])CC1 675061425 538450112 /nfs/dbraw/zinc/45/01/12/538450112.db2.gz GUOILLIFZJLMMI-UHFFFAOYSA-N -1 0 150.199 0.387 10 0 ACAERM Cn1nnc2cc([S@](=O)[O-])ccc21 675062350 538450119 /nfs/dbraw/zinc/45/01/19/538450119.db2.gz QOBBNGXQOXYARD-UHFFFAOYSA-N -1 0 197.219 0.549 10 0 ACAERM COC[C@](C)(F)CS(=O)[O-] 675062512 538450120 /nfs/dbraw/zinc/45/01/20/538450120.db2.gz VVGZAOPPHUKXTG-YFKPBYRVSA-N -1 0 170.205 0.583 10 0 ACAERM COC[C@H](C)CS(=O)[O-] 675061909 538450121 /nfs/dbraw/zinc/45/01/21/538450121.db2.gz SCGLVVVQNAIVSF-YFKPBYRVSA-N -1 0 152.215 0.491 10 0 ACAERM O=S([O-])C[C@H]1C[C@@H]2COC[C@@H]2O1 675062526 538450123 /nfs/dbraw/zinc/45/01/23/538450123.db2.gz HJLSBCSPZOFPBA-QYNIQEEDSA-N -1 0 192.236 0.012 10 0 ACAERM COC(=O)C1(S(=O)[O-])CCC1 675062469 538450126 /nfs/dbraw/zinc/45/01/26/538450126.db2.gz UKLPEPYEWFHFDD-UHFFFAOYSA-N -1 0 178.209 0.304 10 0 ACAERM Cc1nc(C[S@](=O)[O-])no1 675061394 538450129 /nfs/dbraw/zinc/45/01/29/538450129.db2.gz UWOXAYHLEAMFIX-UHFFFAOYSA-N -1 0 162.170 0.100 10 0 ACAERM CCOC[C@@H](C)CS(=O)[O-] 675061831 538450131 /nfs/dbraw/zinc/45/01/31/538450131.db2.gz PKPURUBLWGFRDS-ZCFIWIBFSA-N -1 0 166.242 0.881 10 0 ACAERM COC(C)(C)CS(=O)[O-] 675062154 538450132 /nfs/dbraw/zinc/45/01/32/538450132.db2.gz IAJJQUMZLSDZIQ-UHFFFAOYSA-N -1 0 152.215 0.633 10 0 ACAERM Cc1oc(C(N)=O)cc1[S@](=O)[O-] 675062405 538450139 /nfs/dbraw/zinc/45/01/39/538450139.db2.gz DFKVKIIFZVHHJH-UHFFFAOYSA-N -1 0 189.192 0.268 10 0 ACAERM C[C@@H]1COCC[C@@H]1S(=O)[O-] 675061895 538450140 /nfs/dbraw/zinc/45/01/40/538450140.db2.gz RNAIYAAFVBBCFH-RITPCOANSA-N -1 0 164.226 0.633 10 0 ACAERM Cn1ccc(C[S@](=O)[O-])n1 675061912 538450143 /nfs/dbraw/zinc/45/01/43/538450143.db2.gz SJYBHPQRUAAQKI-UHFFFAOYSA-N -1 0 160.198 0.142 10 0 ACAERM O=C1OCC[C@@H]1CCS(=O)[O-] 675061943 538450147 /nfs/dbraw/zinc/45/01/47/538450147.db2.gz UXEWUGNTRQAFDE-RXMQYKEDSA-N -1 0 178.209 0.161 10 0 ACAERM COCn1nccc1[S@](=O)[O-] 675061585 538450153 /nfs/dbraw/zinc/45/01/53/538450153.db2.gz KBBATKAMVFGXRH-UHFFFAOYSA-N -1 0 176.197 0.068 10 0 ACAERM C[C@@H]1C[C@H](S(=O)[O-])CCO1 675061836 538450156 /nfs/dbraw/zinc/45/01/56/538450156.db2.gz PVEFZYYUWYAWMX-PHDIDXHHSA-N -1 0 164.226 0.776 10 0 ACAERM O=[S@]([O-])CCn1cccn1 675061429 538450157 /nfs/dbraw/zinc/45/01/57/538450157.db2.gz VSOCFCRXKXTGIK-UHFFFAOYSA-N -1 0 160.198 0.105 10 0 ACAERM COc1cc(C[S@](=O)[O-])sn1 675062386 538450158 /nfs/dbraw/zinc/45/01/58/538450158.db2.gz SFRKVNYQPPHJGQ-UHFFFAOYSA-N -1 0 193.249 0.873 10 0 ACAERM CCO[C@]1(CS(=O)[O-])CCOC1 675062967 538450310 /nfs/dbraw/zinc/45/03/10/538450310.db2.gz VMDHCVFSCQXWFK-SSDOTTSWSA-N -1 0 194.252 0.404 10 0 ACAERM O=Cc1cn(CCC(=O)[O-])cn1 675063028 538450324 /nfs/dbraw/zinc/45/03/24/538450324.db2.gz XDCXGYPWIRTQQI-UHFFFAOYSA-N -1 0 168.152 0.170 10 0 ACAERM CC1(C)C[C@H](S(=O)[O-])CO1 675062898 538450353 /nfs/dbraw/zinc/45/03/53/538450353.db2.gz ULHPBRSSMWMTGL-YFKPBYRVSA-N -1 0 164.226 0.776 10 0 ACAERM O=[S@]([O-])Cc1ccno1 675062813 538450360 /nfs/dbraw/zinc/45/03/60/538450360.db2.gz QCVIYZPCGZUHOQ-UHFFFAOYSA-N -1 0 147.155 0.396 10 0 ACAERM CC1(C)C[C@@H](S(=O)[O-])CO1 675062896 538450369 /nfs/dbraw/zinc/45/03/69/538450369.db2.gz ULHPBRSSMWMTGL-RXMQYKEDSA-N -1 0 164.226 0.776 10 0 ACAERM CCc1nn(C)cc1[S@](=O)[O-] 675062864 538450375 /nfs/dbraw/zinc/45/03/75/538450375.db2.gz RODGBYDAIKSILS-UHFFFAOYSA-N -1 0 174.225 0.563 10 0 ACAERM O=S([O-])[C@@H]1CCC[C@H]1O 675062661 538450383 /nfs/dbraw/zinc/45/03/83/538450383.db2.gz ZWDZWJLPFWCDHD-RFZPGFLSSA-N -1 0 150.199 0.122 10 0 ACAERM CCn1nc(C)cc1[S@](=O)[O-] 675062676 538450398 /nfs/dbraw/zinc/45/03/98/538450398.db2.gz KLUVXICEDIAQJO-UHFFFAOYSA-N -1 0 174.225 0.792 10 0 ACAERM O=S([O-])CCOC1CCOCC1 675063091 538450280 /nfs/dbraw/zinc/45/02/80/538450280.db2.gz YPKXCIFDZMBOQA-UHFFFAOYSA-N -1 0 194.252 0.404 10 0 ACAERM O=[S@]([O-])c1ccc2nonc2c1 675062929 538450446 /nfs/dbraw/zinc/45/04/46/538450446.db2.gz VAAPDWDLLMAMOG-UHFFFAOYSA-N -1 0 184.176 0.803 10 0 ACAERM COc1nscc1[S@](=O)[O-] 675062666 538450484 /nfs/dbraw/zinc/45/04/84/538450484.db2.gz JZYNFXHFKSZLSV-UHFFFAOYSA-N -1 0 179.222 0.732 10 0 ACAERM O=Cc1cn(CCCCC(=O)[O-])cn1 675062672 538450496 /nfs/dbraw/zinc/45/04/96/538450496.db2.gz KIZIQPGQMKXNGM-UHFFFAOYSA-N -1 0 196.206 0.951 10 0 ACAERM O=S([O-])CCOCC1CC1 675062895 538450517 /nfs/dbraw/zinc/45/05/17/538450517.db2.gz UKUHEVCBLFKTJK-UHFFFAOYSA-N -1 0 164.226 0.635 10 0 ACAERM O=[S@]([O-])c1cnn2ccccc12 675062777 538450523 /nfs/dbraw/zinc/45/05/23/538450523.db2.gz OQNSTHLIANOECW-UHFFFAOYSA-N -1 0 182.204 0.915 10 0 ACAERM O=Cc1cn(CCCC(=O)[O-])cn1 675062943 538450570 /nfs/dbraw/zinc/45/05/70/538450570.db2.gz VKDMXZSJJLLXQO-UHFFFAOYSA-N -1 0 182.179 0.560 10 0 ACAERM O=[S@]([O-])c1c[nH]c2ncncc12 675063061 538450585 /nfs/dbraw/zinc/45/05/85/538450585.db2.gz YEBHBZJMXDJASQ-UHFFFAOYSA-N -1 0 183.192 0.490 10 0 ACAERM CO[C@H](CS(=O)[O-])[C@H]1CCOC1 675063093 538450588 /nfs/dbraw/zinc/45/05/88/538450588.db2.gz YTCRMTLSBRBQTC-NKWVEPMBSA-N -1 0 194.252 0.260 10 0 ACAERM O=C1CCC(S(=O)[O-])CC1 675062783 538450600 /nfs/dbraw/zinc/45/06/00/538450600.db2.gz OVBPEXAJAQBNRZ-UHFFFAOYSA-N -1 0 162.210 0.720 10 0 ACAERM COC(=O)[C@@H]1CC[C@H](S(=O)[O-])C1 675062723 538450611 /nfs/dbraw/zinc/45/06/11/538450611.db2.gz MULQMUFHURHGDP-RITPCOANSA-N -1 0 192.236 0.550 10 0 ACAERM COc1cc([S@](=O)[O-])sn1 675062655 538450635 /nfs/dbraw/zinc/45/06/35/538450635.db2.gz ZNFUMNHNHHFMBD-UHFFFAOYSA-N -1 0 179.222 0.732 10 0 ACAERM O=S([O-])CC12CCC(CC1)O2 675062818 538450616 /nfs/dbraw/zinc/45/06/16/538450616.db2.gz QDVOXTMZQWWWPU-UHFFFAOYSA-N -1 0 176.237 0.920 10 0 ACAERM Cc1conc1C[S@](=O)[O-] 675062870 538450618 /nfs/dbraw/zinc/45/06/18/538450618.db2.gz SKWZAKLRIYLUQU-UHFFFAOYSA-N -1 0 161.182 0.705 10 0 ACAERM COCC(C)(C)CS(=O)[O-] 675062931 538450623 /nfs/dbraw/zinc/45/06/23/538450623.db2.gz VABCZHBSSRYQPW-UHFFFAOYSA-N -1 0 166.242 0.881 10 0 ACAERM CCO[C@@]1(CS(=O)[O-])CCOC1 675062968 538450691 /nfs/dbraw/zinc/45/06/91/538450691.db2.gz VMDHCVFSCQXWFK-ZETCQYMHSA-N -1 0 194.252 0.404 10 0 ACAERM O=c1[nH]cccc1[S@](=O)[O-] 675062714 538450701 /nfs/dbraw/zinc/45/07/01/538450701.db2.gz LZNJIQFBLLOHOR-UHFFFAOYSA-N -1 0 159.166 0.368 10 0 ACAERM CO[C@H](CS(=O)[O-])[C@@H]1CCOC1 675063094 538450734 /nfs/dbraw/zinc/45/07/34/538450734.db2.gz YTCRMTLSBRBQTC-RNFRBKRXSA-N -1 0 194.252 0.260 10 0 ACAERM Cc1cnn2c1CC[C@@H](C(=O)[O-])C2 675067336 538450956 /nfs/dbraw/zinc/45/09/56/538450956.db2.gz GWBZPNFDXIOHRY-SSDOTTSWSA-N -1 0 180.207 0.839 10 0 ACAERM Nc1cc2c(C(=O)[O-])n[nH]c2cc1F 675067318 538450873 /nfs/dbraw/zinc/45/08/73/538450873.db2.gz FWYVPGKULIVICL-UHFFFAOYSA-N -1 0 195.153 0.982 10 0 ACAERM Cc1cn([C@@H](C)C(=O)[O-])nc1C=O 675067151 538450875 /nfs/dbraw/zinc/45/08/75/538450875.db2.gz AUXWPZQWWMJZEU-LURJTMIESA-N -1 0 182.179 0.650 10 0 ACAERM O=Cc1cnn(CCCC(=O)[O-])c1 675066219 538450897 /nfs/dbraw/zinc/45/08/97/538450897.db2.gz JWTSTGCBJPWBDL-UHFFFAOYSA-N -1 0 182.179 0.560 10 0 ACAERM COCc1[n-]oc(=O)c1C(=O)OC 675067349 538450900 /nfs/dbraw/zinc/45/09/00/538450900.db2.gz HBFIDHQHMDZDQV-UHFFFAOYSA-N -1 0 187.151 0.313 10 0 ACAERM C[C@H](C(=O)[O-])n1cc(C=O)cn1 675066740 538450924 /nfs/dbraw/zinc/45/09/24/538450924.db2.gz UURANEZPERKZPF-RXMQYKEDSA-N -1 0 168.152 0.341 10 0 ACAERM Cc1cn([C@H](C)C(=O)[O-])nc1C=O 675067153 538450934 /nfs/dbraw/zinc/45/09/34/538450934.db2.gz AUXWPZQWWMJZEU-ZCFIWIBFSA-N -1 0 182.179 0.650 10 0 ACAERM O=Cc1cnn(CCCCC(=O)[O-])c1 675066761 538450940 /nfs/dbraw/zinc/45/09/40/538450940.db2.gz VOBXXYHYYYGKCS-UHFFFAOYSA-N -1 0 196.206 0.951 10 0 ACAERM C[C@@H](C(=O)[O-])n1cc(C=O)cn1 675066741 538450946 /nfs/dbraw/zinc/45/09/46/538450946.db2.gz UURANEZPERKZPF-YFKPBYRVSA-N -1 0 168.152 0.341 10 0 ACAERM Cc1cnn2c1CC[C@H](C(=O)[O-])C2 675067339 538450968 /nfs/dbraw/zinc/45/09/68/538450968.db2.gz GWBZPNFDXIOHRY-ZETCQYMHSA-N -1 0 180.207 0.839 10 0 ACAERM [NH]OCC1CC1 103549066 541304755 /nfs/dbraw/zinc/30/47/55/541304755.db2.gz JJPSOGIPXFYMJE-UHFFFAOYSA-N -1 0 86.114 0.611 10 0 in-vitro ACAERM Cc1nnc(OCC(=O)[O-])s1 126143410 541305197 /nfs/dbraw/zinc/30/51/97/541305197.db2.gz BNCHCEHNMSPKKT-UHFFFAOYSA-N -1 0 174.181 0.310 10 0 ACAERM Cc1ncccc1[S@@](=O)[O-] 142540522 541305552 /nfs/dbraw/zinc/30/55/52/541305552.db2.gz BWRLZUCEGIPOFK-UHFFFAOYSA-N -1 0 157.194 0.971 10 0 ACAERM Nc1ccc2c(c1)C([O-])=CS2(=O)=O 142436047 541305629 /nfs/dbraw/zinc/30/56/29/541305629.db2.gz HGLZUPKRQXPVJW-UHFFFAOYSA-N -1 0 197.215 0.239 10 0 ACAERM C[C@@H]1OCC[C@H]1S(=O)[O-] 204764196 541315735 /nfs/dbraw/zinc/31/57/35/541315735.db2.gz DSMSDSCBESGOIN-CRCLSJGQSA-N -1 0 150.199 0.386 10 0 ACAERM COc1ncc([S@@](=O)[O-])cn1 204776076 541315888 /nfs/dbraw/zinc/31/58/88/541315888.db2.gz GYOXCSIQLSINJO-UHFFFAOYSA-N -1 0 174.181 0.066 10 0 ACAERM C[C@@H]1OCC[C@@H]1S(=O)[O-] 204764223 541315928 /nfs/dbraw/zinc/31/59/28/541315928.db2.gz DSMSDSCBESGOIN-WHFBIAKZSA-N -1 0 150.199 0.386 10 0 ACAERM CC[C@H](C(=O)[O-])n1cc(C=O)cn1 216239949 541316642 /nfs/dbraw/zinc/31/66/42/541316642.db2.gz AVMDBEUQFUEBSZ-SSDOTTSWSA-N -1 0 182.179 0.731 10 0 ACAERM CC[C@@H](C(=O)[O-])n1cc(C=O)cn1 216239899 541316674 /nfs/dbraw/zinc/31/66/74/541316674.db2.gz AVMDBEUQFUEBSZ-ZETCQYMHSA-N -1 0 182.179 0.731 10 0 ACAERM O=C([O-])C(F)(F)CNC1CCC1 219523591 541317911 /nfs/dbraw/zinc/31/79/11/541317911.db2.gz OSWHPZBNYUWKRN-UHFFFAOYSA-N -1 0 179.166 0.848 10 0 ACAERM CCOCC(F)(F)C(=O)[O-] 219414328 541318134 /nfs/dbraw/zinc/31/81/34/541318134.db2.gz XWVBPAYMIZRPKE-UHFFFAOYSA-N -1 0 154.112 0.743 10 0 ACAERM CCOCn1cc(N)c(C(=O)[O-])n1 229717709 541320331 /nfs/dbraw/zinc/32/03/31/541320331.db2.gz MMLKJQIUZWTDCD-UHFFFAOYSA-N -1 0 185.183 0.158 10 0 ACAERM CO[C@@H](C)Cn1cc(N)c(C(=O)[O-])n1 229717890 541320422 /nfs/dbraw/zinc/32/04/22/541320422.db2.gz XIFAGMWUJPHMNO-YFKPBYRVSA-N -1 0 199.210 0.198 10 0 ACAERM CO[C@H](C)Cn1cc(N)c(C(=O)[O-])n1 229717895 541320436 /nfs/dbraw/zinc/32/04/36/541320436.db2.gz XIFAGMWUJPHMNO-RXMQYKEDSA-N -1 0 199.210 0.198 10 0 ACAERM CCC(=O)C=C([O-])c1ccnn1C 232835131 541323747 /nfs/dbraw/zinc/32/37/47/541323747.db2.gz TZVHIDHTLPHVRI-UHFFFAOYSA-N -1 0 180.207 0.972 10 0 ACAERM CCOCCc1nccc(C(=O)[O-])n1 233735007 541324304 /nfs/dbraw/zinc/32/43/04/541324304.db2.gz MDSXVMWVCYXBHS-UHFFFAOYSA-N -1 0 196.206 0.754 10 0 ACAERM CCCOCc1nc(C(=O)[O-])no1 233232427 541324386 /nfs/dbraw/zinc/32/43/86/541324386.db2.gz CYIBYENIPJIXBC-UHFFFAOYSA-N -1 0 186.167 0.694 10 0 ACAERM Cn1cc(C([O-])=CC(=O)C2CC2)nn1 308500425 541332772 /nfs/dbraw/zinc/33/27/72/541332772.db2.gz VZJFFVLCDRINJM-UHFFFAOYSA-N -1 0 193.206 0.367 10 0 ACAERM CC(C)C(=O)C=C([O-])c1cnn(C)n1 308493979 541332896 /nfs/dbraw/zinc/33/28/96/541332896.db2.gz SCWHNCWPLFNRRM-UHFFFAOYSA-N -1 0 195.222 0.613 10 0 ACAERM COC(=O)C1CC(S(=O)[O-])C1 675061095 541351565 /nfs/dbraw/zinc/35/15/65/541351565.db2.gz AMVBDBFCJJWWOU-UHFFFAOYSA-N -1 0 178.209 0.160 10 0 ACAERM CCOC(=O)C(C)(C)S(=O)[O-] 675061247 541351618 /nfs/dbraw/zinc/35/16/18/541351618.db2.gz RRWWWKOINYAILV-UHFFFAOYSA-N -1 0 180.225 0.550 10 0 ACAERM COC(=O)CC1(CS(=O)[O-])CC1 675060637 541351768 /nfs/dbraw/zinc/35/17/68/541351768.db2.gz FQUDPIRBUBEOSQ-UHFFFAOYSA-N -1 0 192.236 0.551 10 0 ACAERM CCOC(=O)CC1(S(=O)[O-])CC1 675061144 541351839 /nfs/dbraw/zinc/35/18/39/541351839.db2.gz BMJSVXONUVMYRB-UHFFFAOYSA-N -1 0 192.236 0.694 10 0 ACAERM O=[S@]([O-])c1cnc(Cl)nc1 675060882 541351958 /nfs/dbraw/zinc/35/19/58/541351958.db2.gz MLPLKDNZJQZFKP-UHFFFAOYSA-N -1 0 178.600 0.711 10 0 ACAERM COc1cncc([S@](=O)[O-])c1 675061174 541351966 /nfs/dbraw/zinc/35/19/66/541351966.db2.gz BYRNRSDTBXEXHG-UHFFFAOYSA-N -1 0 173.193 0.671 10 0 ACAERM CCn1cncc1[S@](=O)[O-] 675060763 541351974 /nfs/dbraw/zinc/35/19/74/541351974.db2.gz IDYXJPVOCRNBRY-UHFFFAOYSA-N -1 0 160.198 0.484 10 0 ACAERM O=S([O-])CCOC(F)(F)F 675061169 541352000 /nfs/dbraw/zinc/35/20/00/541352000.db2.gz QZGDETAMADNUCA-UHFFFAOYSA-N -1 0 178.131 0.745 10 0 ACAERM COCCn1cc([S@](=O)[O-])cn1 675061081 541352032 /nfs/dbraw/zinc/35/20/32/541352032.db2.gz AEIFORMAZASQIY-UHFFFAOYSA-N -1 0 190.224 0.110 10 0 ACAERM Cc1nocc1[S@](=O)[O-] 675060889 541352044 /nfs/dbraw/zinc/35/20/44/541352044.db2.gz MRZLIKDJOGKYQR-UHFFFAOYSA-N -1 0 147.155 0.564 10 0 ACAERM C[C@H](c1ocnc1C(=O)[O-])[NH+](C)C 675061312 541352084 /nfs/dbraw/zinc/35/20/84/541352084.db2.gz YZMBYGALXDDNSE-RXMQYKEDSA-N -1 0 184.195 0.995 10 0 ACAERM CNC(=O)c1ccc([S@](=O)[O-])cc1 675060469 541352125 /nfs/dbraw/zinc/35/21/25/541352125.db2.gz ZAWQGYULKGTGHO-UHFFFAOYSA-N -1 0 199.231 0.627 10 0 ACAERM CC(=O)N1CCC[C@@H](S(=O)[O-])C1 675060862 541352128 /nfs/dbraw/zinc/35/21/28/541352128.db2.gz LRCMEGORVLAJIJ-SSDOTTSWSA-N -1 0 191.252 0.219 10 0 ACAERM COC(=O)C(C)(C)S(=O)[O-] 675061255 541352132 /nfs/dbraw/zinc/35/21/32/541352132.db2.gz SBKMTGLBTYMAIG-UHFFFAOYSA-N -1 0 166.198 0.160 10 0 ACAERM Cc1ccc([S@](=O)[O-])cc1C(N)=O 675060500 541352143 /nfs/dbraw/zinc/35/21/43/541352143.db2.gz ZPZHWJRHACJJEU-UHFFFAOYSA-N -1 0 199.231 0.675 10 0 ACAERM COC(=O)c1coc([S@](=O)[O-])c1 675061068 541352150 /nfs/dbraw/zinc/35/21/50/541352150.db2.gz OROWDRXOGZZFOX-UHFFFAOYSA-N -1 0 190.176 0.647 10 0 ACAERM C[NH2+][C@H](C)c1ocnc1C(=O)[O-] 675060955 541352218 /nfs/dbraw/zinc/35/22/18/541352218.db2.gz SMPGENVFKMTVIT-SCSAIBSYSA-N -1 0 170.168 0.653 10 0 ACAERM COC(=O)C1(CS(=O)[O-])CCC1 675060940 541352334 /nfs/dbraw/zinc/35/23/34/541352334.db2.gz OBDLCFCZQXJZEZ-UHFFFAOYSA-N -1 0 192.236 0.551 10 0 ACAERM CC(=O)N1CCC[C@H](S(=O)[O-])C1 675060863 541352339 /nfs/dbraw/zinc/35/23/39/541352339.db2.gz LRCMEGORVLAJIJ-ZETCQYMHSA-N -1 0 191.252 0.219 10 0 ACAERM COc1ccc(O)c([S@](=O)[O-])c1 675061118 541352417 /nfs/dbraw/zinc/35/24/17/541352417.db2.gz PFDUOLXYSWTDKH-UHFFFAOYSA-N -1 0 188.204 0.981 10 0 ACAERM O=[S@]([O-])c1cnn(CC(F)F)c1 675061311 541352436 /nfs/dbraw/zinc/35/24/36/541352436.db2.gz DUUXUONAKVSHQW-UHFFFAOYSA-N -1 0 196.178 0.729 10 0 ACAERM Cc1cc(C[S@](=O)[O-])on1 675060904 541352491 /nfs/dbraw/zinc/35/24/91/541352491.db2.gz NHFZJSUTSSLJEW-UHFFFAOYSA-N -1 0 161.182 0.705 10 0 ACAERM Nc1ncc(Cl)cc1[S@](=O)[O-] 675060602 541352594 /nfs/dbraw/zinc/35/25/94/541352594.db2.gz DZPPLEQMXUOGFW-UHFFFAOYSA-N -1 0 192.627 0.898 10 0 ACAERM Cn1cc([S@](=O)[O-])nc1Cl 675061149 541352652 /nfs/dbraw/zinc/35/26/52/541352652.db2.gz QFCQQAPIKCUNJH-UHFFFAOYSA-N -1 0 180.616 0.654 10 0 ACAERM COC(=O)c1cc([S@](=O)[O-])c[nH]1 675060938 541352686 /nfs/dbraw/zinc/35/26/86/541352686.db2.gz NZVMGAQYPRQRDM-UHFFFAOYSA-N -1 0 189.192 0.382 10 0 ACAERM CC(C)(C)c1nc([S@](=O)[O-])n[nH]1 675060576 541352699 /nfs/dbraw/zinc/35/26/99/541352699.db2.gz DOXTXCQUVUABNN-UHFFFAOYSA-N -1 0 189.240 0.683 10 0 ACAERM COC(=O)[C@H]1C[C@H](S(=O)[O-])C1 675061104 541352733 /nfs/dbraw/zinc/35/27/33/541352733.db2.gz AMVBDBFCJJWWOU-URHBZAFASA-N -1 0 178.209 0.160 10 0 ACAERM O=S([O-])CCOCC(F)(F)F 675060917 541352753 /nfs/dbraw/zinc/35/27/53/541352753.db2.gz NRMWYJAHBPQRMP-UHFFFAOYSA-N -1 0 192.158 0.787 10 0 ACAERM COC(=O)C1(CS(=O)[O-])CC1 675061154 541352836 /nfs/dbraw/zinc/35/28/36/541352836.db2.gz QHJIVAISWSDQJN-UHFFFAOYSA-N -1 0 178.209 0.161 10 0 ACAERM Cn1ncc2cc([S@](=O)[O-])cnc21 675061117 541352914 /nfs/dbraw/zinc/35/29/14/541352914.db2.gz AWGOTPMSRQEVKR-UHFFFAOYSA-N -1 0 197.219 0.549 10 0 ACAERM COC(=O)Nc1ncccc1O 82254740 756970770 /nfs/dbraw/zinc/97/07/70/756970770.db2.gz BYGHIZBZGYKABX-UHFFFAOYSA-N -1 0 168.152 0.966 10 0 ACAERM CNS(=O)(=O)c1nccs1 82015127 756972858 /nfs/dbraw/zinc/97/28/58/756972858.db2.gz ZZFZRBJFSPFXKA-UHFFFAOYSA-N -1 0 178.238 0.051 10 0 ACAERM CCCCOC(=O)[C@H](O)CC(=O)[O-] 90447243 756982265 /nfs/dbraw/zinc/98/22/65/756982265.db2.gz LIEWIHQESDHHTI-ZCFIWIBFSA-N -1 0 190.195 0.165 10 0 ACAERM CC(C)CCOCc1nnn[n-]1 95206871 756984761 /nfs/dbraw/zinc/98/47/61/756984761.db2.gz DUCONKFQKWYMAO-UHFFFAOYSA-N -1 0 170.216 0.762 10 0 ACAERM CCCCOC(=O)[C@@H](O)CC(=O)[O-] 90447245 756985286 /nfs/dbraw/zinc/98/52/86/756985286.db2.gz LIEWIHQESDHHTI-LURJTMIESA-N -1 0 190.195 0.165 10 0 ACAERM CC(C)COC(=O)[N-]C#N 164590504 757006349 /nfs/dbraw/zinc/00/63/49/757006349.db2.gz OUFBGUVRJQINNM-UHFFFAOYSA-N -1 0 142.158 0.850 10 0 ACAERM CCNC(=O)c1cc(C(=O)[O-])on1 230041167 757036298 /nfs/dbraw/zinc/03/62/98/757036298.db2.gz HUQHPLRKAQTTNA-UHFFFAOYSA-N -1 0 184.151 0.123 10 0 ACAERM CSC[C@H](C)C(=O)[N-]C#N 300771590 757052011 /nfs/dbraw/zinc/05/20/11/757052011.db2.gz QNJCVKRGXSLPCV-YFKPBYRVSA-N -1 0 158.226 0.583 10 0 ACAERM CSC[C@@H](C)C(=O)[N-]C#N 300771587 757052560 /nfs/dbraw/zinc/05/25/60/757052560.db2.gz QNJCVKRGXSLPCV-RXMQYKEDSA-N -1 0 158.226 0.583 10 0 ACAERM N#C[N-]C(=O)C[C@H]1CCOC1 306679208 757072261 /nfs/dbraw/zinc/07/22/61/757072261.db2.gz HJLNSHZUZJJGSF-ZCFIWIBFSA-N -1 0 154.169 0.010 10 0 ACAERM N#C[N-]C(=O)C[C@@H]1CCOC1 306679207 757072855 /nfs/dbraw/zinc/07/28/55/757072855.db2.gz HJLNSHZUZJJGSF-LURJTMIESA-N -1 0 154.169 0.010 10 0 ACAERM O=C1[N-]OC[C@H]1Nc1cccc(F)n1 306776429 757074420 /nfs/dbraw/zinc/07/44/20/757074420.db2.gz YTIAEOFKEWTCCH-RXMQYKEDSA-N -1 0 197.169 0.063 10 0 ACAERM O=C1[N-]OC[C@H]1Nc1ncccc1F 306857116 757079134 /nfs/dbraw/zinc/07/91/34/757079134.db2.gz XWUMJWYCKNBIPK-ZCFIWIBFSA-N -1 0 197.169 0.063 10 0 ACAERM Cc1ccnc(N[C@@H]2CO[N-]C2=O)c1 306839619 757080601 /nfs/dbraw/zinc/08/06/01/757080601.db2.gz YTNXQTXFKITRME-SSDOTTSWSA-N -1 0 193.206 0.232 10 0 ACAERM O=C1[N-]OC[C@H]1Nc1ccc(F)cn1 307024117 757082849 /nfs/dbraw/zinc/08/28/49/757082849.db2.gz HYXSSJIWAHGDRQ-ZCFIWIBFSA-N -1 0 197.169 0.063 10 0 ACAERM CCC[C@H]1C[C@@H](C(=O)[O-])OC1=O 139659830 571954275 /nfs/dbraw/zinc/95/42/75/571954275.db2.gz ASSIFAYKDCCSNM-WDSKDSINSA-N -1 0 172.180 0.803 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CCNC1=O 214039646 571707127 /nfs/dbraw/zinc/70/71/27/571707127.db2.gz QDNBJNHLQNEDDW-RNFRBKRXSA-N -1 0 185.223 0.479 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@H]1CNC(=O)C1 214040989 571707133 /nfs/dbraw/zinc/70/71/33/571707133.db2.gz BKDPHWDGMSJECO-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCN(C)C(=O)C1 214040149 571707137 /nfs/dbraw/zinc/70/71/37/571707137.db2.gz BFAQKGOTEORXAI-RQJHMYQMSA-N -1 0 185.223 0.576 10 0 ACAERM Cc1cccnc1N[C@@H]1CO[N-]C1=O 307255103 757088003 /nfs/dbraw/zinc/08/80/03/757088003.db2.gz AEKPISKYELYLIA-SSDOTTSWSA-N -1 0 193.206 0.232 10 0 ACAERM CO[N-]C(=O)[C@@H]1[C@@H](C)C1(F)F 307407499 757090103 /nfs/dbraw/zinc/09/01/03/757090103.db2.gz DQKZDMVYADZMIH-DMTCNVIQSA-N -1 0 165.139 0.565 10 0 ACAERM Cc1ccc(N[C@@H]2CO[N-]C2=O)nc1 307601956 757094887 /nfs/dbraw/zinc/09/48/87/757094887.db2.gz SSHWIKMAEACDQH-SSDOTTSWSA-N -1 0 193.206 0.232 10 0 ACAERM COCC[C@@H](C)n1nn[n-]c1=S 81718968 571992242 /nfs/dbraw/zinc/99/22/42/571992242.db2.gz LNZUKMVQZGIEST-RXMQYKEDSA-N -1 0 188.256 0.559 10 0 ACAERM Cn1nnnc1-c1cc(C(=O)[O-])co1 687833413 571828379 /nfs/dbraw/zinc/82/83/79/571828379.db2.gz JPMGXQZMEKLAIB-UHFFFAOYSA-N -1 0 194.150 0.168 10 0 ACAERM CC[C@@H](O[C@H](C)COC)C(=O)[O-] 78521057 571828401 /nfs/dbraw/zinc/82/84/01/571828401.db2.gz OKBQYVSYLHCHIP-RNFRBKRXSA-N -1 0 176.212 0.901 10 0 ACAERM [O-][n+]1c[nH]c2ncnc(Cl)c21 687728343 571903593 /nfs/dbraw/zinc/90/35/93/571903593.db2.gz DDOKQIFZWXGDBW-UHFFFAOYSA-N -1 0 170.559 0.245 10 0 ACAERM C[C@@H](C(=O)[O-])c1nnc(N)s1 8726863 571903604 /nfs/dbraw/zinc/90/36/04/571903604.db2.gz NFRUJQJJVGVZJG-UWTATZPHSA-N -1 0 173.197 0.308 10 0 ACAERM O=C([O-])Cc1cc(Cl)n[nH]c1=O 39207657 571910299 /nfs/dbraw/zinc/91/02/99/571910299.db2.gz LAYBEMPIUWKRAZ-UHFFFAOYSA-N -1 0 188.570 0.463 10 0 ACAERM CN(N)[C@@H](C(=O)[O-])c1ccccc1 39204942 571910714 /nfs/dbraw/zinc/91/07/14/571910714.db2.gz XWTONXVEMBHNAF-MRVPVSSYSA-N -1 0 180.207 0.618 10 0 ACAERM CCCOCC(=O)[N-]OCCC 315149931 757114735 /nfs/dbraw/zinc/11/47/35/757114735.db2.gz GLHGIEJJFKCWET-UHFFFAOYSA-N -1 0 175.228 0.871 10 0 ACAERM CCCO[N-]C(=O)COCC 315379644 757114893 /nfs/dbraw/zinc/11/48/93/757114893.db2.gz FPZJQSQZYDYPHI-UHFFFAOYSA-N -1 0 161.201 0.481 10 0 ACAERM CCCO[N-]C(=O)C(C)(C)OC 314620867 757115075 /nfs/dbraw/zinc/11/50/75/757115075.db2.gz WLQKNIXNTLKOQW-UHFFFAOYSA-N -1 0 175.228 0.869 10 0 ACAERM O=C([O-])C[C@H]1C=CC(F)(F)[C@@H]1O 39317453 571923010 /nfs/dbraw/zinc/92/30/10/571923010.db2.gz JOFBYRHFWSCMLV-INEUFUBQSA-N -1 0 178.134 0.643 10 0 ACAERM O=C([O-])[C@@H]1CNc2ccccc2[C@@H]1O 40442438 571953875 /nfs/dbraw/zinc/95/38/75/571953875.db2.gz NMCDTGNHEMQIPA-APPZFPTMSA-N -1 0 193.202 0.846 10 0 ACAERM CC1=C(C(=O)[O-])CC(C)N=N1 11729633 571953942 /nfs/dbraw/zinc/95/39/42/571953942.db2.gz DAMIMTBGZRIKNM-LURJTMIESA-N -1 0 154.169 0.928 10 0 ACAERM CC(C)n1c(=O)cc(O)[nH]c1=S 12395142 571963579 /nfs/dbraw/zinc/96/35/79/571963579.db2.gz FXNHRNHXYJWQIG-UHFFFAOYSA-N -1 0 186.236 0.819 10 0 ACAERM C[C@@]1(C(=O)[O-])[C@@H]2CC=C[C@@]1(C)C(=O)O2 32133623 571965711 /nfs/dbraw/zinc/96/57/11/571965711.db2.gz YTFMHCXARQOBRZ-JUWDTYFHSA-N -1 0 196.202 0.969 10 0 ACAERM Cc1cnn(CCN/C=C/C(=O)[O-])c1 235802162 571965826 /nfs/dbraw/zinc/96/58/26/571965826.db2.gz LRDLUIKPOXKYBD-NSCUHMNNSA-N -1 0 195.222 0.379 10 0 ACAERM CCN1C[C@@H](C(=O)[O-])SCC1=O 219306172 571965842 /nfs/dbraw/zinc/96/58/42/571965842.db2.gz NBCIWUIEKAWYCK-YFKPBYRVSA-N -1 0 189.236 0.035 10 0 ACAERM Cc1ccoc1[C@@H](N)C(=O)[O-] 32135217 571965868 /nfs/dbraw/zinc/96/58/68/571965868.db2.gz CXICEBVIGAMEBY-RXMQYKEDSA-N -1 0 155.153 0.672 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1c1nnc(C2CC2)[nH]1 41062977 571970174 /nfs/dbraw/zinc/97/01/74/571970174.db2.gz SVRADMQZZMVFMQ-PHDIDXHHSA-N -1 0 193.206 0.870 10 0 ACAERM Nc1ccc2c(c1C(=O)[O-])OCO2 32203020 571971647 /nfs/dbraw/zinc/97/16/47/571971647.db2.gz WTNXAOYQSMDKPG-UHFFFAOYSA-N -1 0 181.147 0.696 10 0 ACAERM CC[C@H]1[C@@H](OC)[C@@H]1C(=O)[O-] 32227931 571973484 /nfs/dbraw/zinc/97/34/84/571973484.db2.gz PEJNVLSPSRHOAR-HSUXUTPPSA-N -1 0 144.170 0.742 10 0 ACAERM CC(C)(C)[C@H](O[N+](=O)[O-])C(=O)[O-] 114286034 572039391 /nfs/dbraw/zinc/03/93/91/572039391.db2.gz JLPVCGDVJZHIJE-SCSAIBSYSA-N -1 0 177.156 0.694 10 0 ACAERM CC[C@](C)(C(=O)[O-])N(C=O)C1CC1 82526756 572042276 /nfs/dbraw/zinc/04/22/76/572042276.db2.gz JWGWEODQMCQNFC-SECBINFHSA-N -1 0 185.223 0.861 10 0 ACAERM CCN(C=O)[C@H](C(=O)[O-])C(C)(C)C 82526203 572042832 /nfs/dbraw/zinc/04/28/32/572042832.db2.gz LFBIXAODHGFIEG-SSDOTTSWSA-N -1 0 187.239 0.964 10 0 ACAERM CCCN(C=O)[C@H](C(=O)[O-])C1CC1 82526667 572043660 /nfs/dbraw/zinc/04/36/60/572043660.db2.gz IWLFJVJEEKANLO-QMMMGPOBSA-N -1 0 185.223 0.718 10 0 ACAERM CCN(C=O)C1(C(=O)[O-])CCCC1 82526285 572043690 /nfs/dbraw/zinc/04/36/90/572043690.db2.gz YUMPFCAWMXZHOY-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM O=NSCCC(=O)[O-] 33992097 572047675 /nfs/dbraw/zinc/04/76/75/572047675.db2.gz CJSRFRAVAGCWRN-UHFFFAOYSA-N -1 0 135.144 0.876 10 0 ACAERM CN(O)Cc1cnc(C(=O)[O-])s1 711473342 571986486 /nfs/dbraw/zinc/98/64/86/571986486.db2.gz CXAVPMNDUPDTGV-UHFFFAOYSA-N -1 0 188.208 0.662 10 0 ACAERM Nc1nc(N)c2c(C(=O)[O-])coc2n1 139909544 571990340 /nfs/dbraw/zinc/99/03/40/571990340.db2.gz PPZUVAXJDQLNMM-UHFFFAOYSA-N -1 0 194.150 0.085 10 0 ACAERM Nc1nc[n-]c2nc(=S)sc1-2 34307162 572072436 /nfs/dbraw/zinc/07/24/36/572072436.db2.gz KGFUJFCZLSNLFG-UHFFFAOYSA-N -1 0 184.249 0.957 10 0 ACAERM CC[C@H]1C[C@H](C(=O)[O-])OC1=O 139981853 571992915 /nfs/dbraw/zinc/99/29/15/571992915.db2.gz OBLMQQILZPKJFE-CRCLSJGQSA-N -1 0 158.153 0.413 10 0 ACAERM CCCC(=O)N1CC(CC(=O)[O-])C1 81736479 571992916 /nfs/dbraw/zinc/99/29/16/571992916.db2.gz OLGUKCVEKOWCRO-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM O=C([O-])CC1CN(CC(F)(F)F)C1 81744569 571992993 /nfs/dbraw/zinc/99/29/93/571992993.db2.gz GZWYDSUGGSDILB-UHFFFAOYSA-N -1 0 197.156 0.955 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)N1CC(CC(=O)[O-])C1 81736426 571993017 /nfs/dbraw/zinc/99/30/17/571993017.db2.gz JRBHHIITQBAXHT-SVRRBLITSA-N -1 0 197.234 0.576 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)C(=O)NCC1CC1 235562682 571993032 /nfs/dbraw/zinc/99/30/32/571993032.db2.gz LYSAPAUSMRVROB-RNFRBKRXSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)C(=O)NC1CC1 235561365 571993303 /nfs/dbraw/zinc/99/33/03/571993303.db2.gz JVZQQRQXONJCRX-PHDIDXHHSA-N -1 0 185.223 0.622 10 0 ACAERM CCCC1=C([O-])COC1=O 140052116 571993335 /nfs/dbraw/zinc/99/33/35/571993335.db2.gz AFSMORKNOPSRDY-YFKPBYRVSA-N -1 0 142.154 0.529 10 0 ACAERM [NH3+][C@H](c1ccccn1)P(=O)([O-])[O-] 34416335 572079243 /nfs/dbraw/zinc/07/92/43/572079243.db2.gz FEXNAIDZMFZBMY-LURJTMIESA-N -1 0 188.123 0.217 10 0 ACAERM COC[C@@H](Nc1ccccn1)C(=O)[O-] 687696314 571993363 /nfs/dbraw/zinc/99/33/63/571993363.db2.gz VUYYZLOFGINJJY-SSDOTTSWSA-N -1 0 196.206 0.593 10 0 ACAERM Cc1n[nH]cc1-n1cc([O-])c(C=O)n1 74270864 571995341 /nfs/dbraw/zinc/99/53/41/571995341.db2.gz NFLNKXDMYAOPSB-UHFFFAOYSA-N -1 0 192.178 0.422 10 0 ACAERM C[C@H](O)[C@H](O)c1ccc(C(=O)[O-])nc1 13913617 571995353 /nfs/dbraw/zinc/99/53/53/571995353.db2.gz KCLPESZVWHJGHN-XNCJUZBTSA-N -1 0 197.190 0.194 10 0 ACAERM CC(C)CC(=O)N1CC(CC(=O)[O-])C1 81737206 571995460 /nfs/dbraw/zinc/99/54/60/571995460.db2.gz BWBVZZXODJTDHO-UHFFFAOYSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H]1C(=O)OC(C)(C)[C@H]1C(=O)[O-] 207029796 571995463 /nfs/dbraw/zinc/99/54/63/571995463.db2.gz SMCUYDOUISCASE-RFZPGFLSSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@H]1C(=O)OC(C)(C)[C@@H]1C(=O)[O-] 207029840 571995472 /nfs/dbraw/zinc/99/54/72/571995472.db2.gz SMCUYDOUISCASE-UHNVWZDZSA-N -1 0 172.180 0.659 10 0 ACAERM O=C([O-])c1ccnc2c1CCOC2 219523988 571995482 /nfs/dbraw/zinc/99/54/82/571995482.db2.gz WIDOOQPCTQRKQY-UHFFFAOYSA-N -1 0 179.175 0.853 10 0 ACAERM O=C([O-])c1cnoc1-c1cc[nH]n1 74305648 571996625 /nfs/dbraw/zinc/99/66/25/571996625.db2.gz BIPWTXVAHVXWKY-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM CCOc1ncc(N)c(=O)[n-]1 39120975 571996733 /nfs/dbraw/zinc/99/67/33/571996733.db2.gz CPFZXJLPDURGGW-UHFFFAOYSA-N -1 0 155.157 0.163 10 0 ACAERM CC/C(=C\CN1CCNC1=O)C(=O)[O-] 687696512 571996737 /nfs/dbraw/zinc/99/67/37/571996737.db2.gz DPWKLNHJGQAEKF-XVNBXDOJSA-N -1 0 198.222 0.433 10 0 ACAERM C[C@H](O)[C@H](C)O[C@@H](C(=O)[O-])C1CC1 235573039 571998319 /nfs/dbraw/zinc/99/83/19/571998319.db2.gz KHMJSMKLERYXKT-VMHSAVOQSA-N -1 0 188.223 0.636 10 0 ACAERM CC(=O)OC/C=C/C(=O)[O-] 14444710 572004192 /nfs/dbraw/zinc/00/41/92/572004192.db2.gz BHINXPZHOLHWIF-NSCUHMNNSA-N -1 0 144.126 0.190 10 0 ACAERM CC(=O)N[C@@H](CC(=O)[O-])c1cc[nH]c1 219530355 572000265 /nfs/dbraw/zinc/00/02/65/572000265.db2.gz LYUBOMCOGUMJNM-QMMMGPOBSA-N -1 0 196.206 0.667 10 0 ACAERM CC(C)[C@@H](O)Cn1cc(C(=O)[O-])cn1 300879937 572003140 /nfs/dbraw/zinc/00/31/40/572003140.db2.gz MODSBKMNRWYSMY-QMMMGPOBSA-N -1 0 198.222 0.598 10 0 ACAERM O=S(=O)([O-])CC(F)F 114125533 572003817 /nfs/dbraw/zinc/00/38/17/572003817.db2.gz PMZKRTYBWAJZFJ-UHFFFAOYSA-N -1 0 146.114 0.139 10 0 ACAERM CCn1c(C)nnc1CC(=O)[O-] 42031744 572003823 /nfs/dbraw/zinc/00/38/23/572003823.db2.gz WSQKBLYOKNBDHN-UHFFFAOYSA-N -1 0 169.184 0.234 10 0 ACAERM Cn1nc2ncccc2c1C(=O)[O-] 114114285 572005926 /nfs/dbraw/zinc/00/59/26/572005926.db2.gz QKMCOOQCZIIXKX-UHFFFAOYSA-N -1 0 177.163 0.667 10 0 ACAERM O=C1CCc2cncc(C(=O)[O-])c2C1 76634844 572008473 /nfs/dbraw/zinc/00/84/73/572008473.db2.gz CDPYXDHLQFNUNX-UHFFFAOYSA-N -1 0 191.186 0.838 10 0 ACAERM CC(C)N(CCCC(=O)[O-])C(N)=O 37473861 572139540 /nfs/dbraw/zinc/13/95/40/572139540.db2.gz JWQWUCPEXVYDQS-UHFFFAOYSA-N -1 0 188.227 0.640 10 0 ACAERM CCOC(=O)N1CC(=O)C=C1[O-] 14684413 572016151 /nfs/dbraw/zinc/01/61/51/572016151.db2.gz POJZHCYOPMQZCV-UHFFFAOYSA-N -1 0 171.152 0.427 10 0 ACAERM COC[C@H](C)OC/C=C/C(=O)[O-] 69734788 572139824 /nfs/dbraw/zinc/13/98/24/572139824.db2.gz SYUJSONAOTWDIU-SDLBARTOSA-N -1 0 174.196 0.679 10 0 ACAERM CCn1c(CC(=O)[O-])csc1=O 33503315 572019943 /nfs/dbraw/zinc/01/99/43/572019943.db2.gz KNGMJTFKQWCYLA-UHFFFAOYSA-N -1 0 187.220 0.557 10 0 ACAERM C=CC(=O)N(CC(=O)[O-])[C@@H](C)CC 37473859 572139837 /nfs/dbraw/zinc/13/98/37/572139837.db2.gz UGUYCSKALCLTDV-ZETCQYMHSA-N -1 0 185.223 0.884 10 0 ACAERM CSCCNC(=O)/C=C/C(=O)[O-] 68997764 572019985 /nfs/dbraw/zinc/01/99/85/572019985.db2.gz ADSOUDYEWGJVID-NSCUHMNNSA-N -1 0 189.236 0.106 10 0 ACAERM CCCS(=O)(=O)[C@H](C)CC(=O)[O-] 35747388 572031435 /nfs/dbraw/zinc/03/14/35/572031435.db2.gz IAPZXDZTZSTRAR-ZCFIWIBFSA-N -1 0 194.252 0.674 10 0 ACAERM O=C([O-])C[C@H]1CCC2=C1[C@H](O)OC2 15253231 572039418 /nfs/dbraw/zinc/03/94/18/572039418.db2.gz KWBASGHXHPTPGU-MLUIRONXSA-N -1 0 184.191 0.516 10 0 endogenous,in-man ACAERM CCC(F)(F)C(=O)C(=O)[O-] 34060460 572051412 /nfs/dbraw/zinc/05/14/12/572051412.db2.gz JGANSDIIBJLPJF-UHFFFAOYSA-N -1 0 152.096 0.685 10 0 ACAERM C[C@@H](O)c1nc(C(=O)[O-])cs1 34075833 572053148 /nfs/dbraw/zinc/05/31/48/572053148.db2.gz UPXGWDLZLXSLIK-GSVOUGTGSA-N -1 0 173.193 0.895 10 0 ACAERM COC(=O)N[C@@H]1CC=C(C(=O)[O-])C1 642862253 757270971 /nfs/dbraw/zinc/27/09/71/757270971.db2.gz VHUAUDRKDQDGES-ZCFIWIBFSA-N -1 0 185.179 0.516 10 0 ACAERM COC(=O)N1CC(C(=O)[O-])=C[C@H](C)C1 34180407 572062427 /nfs/dbraw/zinc/06/24/27/572062427.db2.gz WSDIYJXGHFWGIY-LURJTMIESA-N -1 0 199.206 0.716 10 0 ACAERM COC(=O)N1CC(C)(C)[C@@H]1C(=O)[O-] 642867105 757271941 /nfs/dbraw/zinc/27/19/41/757271941.db2.gz ZKQNRUAKFUHEOO-YFKPBYRVSA-N -1 0 187.195 0.548 10 0 ACAERM COC(=O)N1CC(C)(C)[C@H]1C(=O)[O-] 642867104 757277940 /nfs/dbraw/zinc/27/79/40/757277940.db2.gz ZKQNRUAKFUHEOO-RXMQYKEDSA-N -1 0 187.195 0.548 10 0 ACAERM COC(=O)N[C@H]1CC=C(C(=O)[O-])C1 642862252 757278934 /nfs/dbraw/zinc/27/89/34/757278934.db2.gz VHUAUDRKDQDGES-LURJTMIESA-N -1 0 185.179 0.516 10 0 ACAERM Cc1nn(C)c(C=O)c1C(=O)[O-] 642883010 757283883 /nfs/dbraw/zinc/28/38/83/757283883.db2.gz IZICYMGPNAJTDI-UHFFFAOYSA-N -1 0 168.152 0.239 10 0 ACAERM Nc1cc([S@@](=O)[O-])ccc1O 34320337 572072979 /nfs/dbraw/zinc/07/29/79/572072979.db2.gz UNEUMQSNWGYLPD-UHFFFAOYSA-N -1 0 173.193 0.555 10 0 ACAERM Cn1c(=S)[nH]c2c(=O)[nH][n-]c(=O)c21 16893583 572080458 /nfs/dbraw/zinc/08/04/58/572080458.db2.gz DMAKXISAQGBPBI-UHFFFAOYSA-N -1 0 198.207 0.025 10 0 ACAERM CC(=O)NC[C@@H]1[C@H](C(=O)[O-])C1(F)F 642875372 757286772 /nfs/dbraw/zinc/28/67/72/757286772.db2.gz XDLWESXZEJWZNB-RFZPGFLSSA-N -1 0 193.149 0.088 10 0 ACAERM COc1ccccc(C(=O)[O-])c1=O 34451923 572083408 /nfs/dbraw/zinc/08/34/08/572083408.db2.gz HJNQGQCZTRQHLU-UHFFFAOYSA-N -1 0 180.159 0.754 10 0 ACAERM CNC(=O)CCCSCC(=O)[O-] 82671637 572083467 /nfs/dbraw/zinc/08/34/67/572083467.db2.gz ITODFFNVEHOBDX-UHFFFAOYSA-N -1 0 191.252 0.330 10 0 ACAERM COC(=O)[C@@H]1CCC=C1C(=O)[O-] 34499409 572087784 /nfs/dbraw/zinc/08/77/84/572087784.db2.gz WQQCQAXUVIPLKS-ZCFIWIBFSA-N -1 0 170.164 0.580 10 0 ACAERM C[C@](F)(Cl)C(=O)[O-] 34518808 572087820 /nfs/dbraw/zinc/08/78/20/572087820.db2.gz FAGZYUKVQKTQDU-GSVOUGTGSA-N -1 0 126.514 0.996 10 0 ACAERM O=C([O-])C[C@@H]1CC[C@@H]2OC(=O)C[C@H]12 34500277 572087844 /nfs/dbraw/zinc/08/78/44/572087844.db2.gz AHMZWWRKJYUGNR-XVMARJQXSA-N -1 0 184.191 0.803 10 0 ACAERM CCOC[C@H](O)CSCC(=O)[O-] 69274506 572088179 /nfs/dbraw/zinc/08/81/79/572088179.db2.gz LKUZXKLCLXRYJA-LURJTMIESA-N -1 0 194.252 0.202 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 685966399 757300291 /nfs/dbraw/zinc/30/02/91/757300291.db2.gz MLFQKMFJGPJNPP-WCTZXXKLSA-N -1 0 197.234 0.622 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@H](C)O[C@H]1C 686451116 757302287 /nfs/dbraw/zinc/30/22/87/757302287.db2.gz YBPGAPNFZWCMAE-LYFYHCNISA-N -1 0 173.212 0.478 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@@H](C)O[C@H]1C 686441343 757304393 /nfs/dbraw/zinc/30/43/93/757304393.db2.gz DNTXOJIODGUQBX-GJMOJQLCSA-N -1 0 187.239 0.868 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@H](C)O[C@H]1C 686441334 757304546 /nfs/dbraw/zinc/30/45/46/757304546.db2.gz DNTXOJIODGUQBX-BIIVOSGPSA-N -1 0 187.239 0.868 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@@H](C)O[C@@H]1C 686441341 757306050 /nfs/dbraw/zinc/30/60/50/757306050.db2.gz DNTXOJIODGUQBX-BWZBUEFSSA-N -1 0 187.239 0.868 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@H](C)O[C@@H]1C 686451117 757306282 /nfs/dbraw/zinc/30/62/82/757306282.db2.gz YBPGAPNFZWCMAE-RRKCRQDMSA-N -1 0 173.212 0.478 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@@H](C)O[C@H]1C 686451113 757307617 /nfs/dbraw/zinc/30/76/17/757307617.db2.gz YBPGAPNFZWCMAE-DSYKOEDSSA-N -1 0 173.212 0.478 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@@H](C)O[C@@H]1C 686451114 757307716 /nfs/dbraw/zinc/30/77/16/757307716.db2.gz YBPGAPNFZWCMAE-FSDSQADBSA-N -1 0 173.212 0.478 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@H](C)O[C@@H]1C 686441345 757307844 /nfs/dbraw/zinc/30/78/44/757307844.db2.gz DNTXOJIODGUQBX-XLPZGREQSA-N -1 0 187.239 0.868 10 0 ACAERM C[C@@H](CNN1CCCCC1)C(=O)[O-] 214910502 572088725 /nfs/dbraw/zinc/08/87/25/572088725.db2.gz GPXAPEQEZVNVDL-QMMMGPOBSA-N -1 0 186.255 0.698 10 0 ACAERM CO[N-]C(=O)[C@]12CCC[C@H]1OCC2 687367837 757314393 /nfs/dbraw/zinc/31/43/93/757314393.db2.gz QNMBXRZWGSHRPB-APPZFPTMSA-N -1 0 185.223 0.623 10 0 ACAERM CO[P@@](=O)([O-])O[C@@H](C)CO 34596550 572097926 /nfs/dbraw/zinc/09/79/26/572097926.db2.gz UWLXNMBXVMPHRA-BYPYZUCNSA-N -1 0 170.101 0.131 10 0 ACAERM C[C@H](CC(=O)[O-])NN1CCCCC1 214944811 572100535 /nfs/dbraw/zinc/10/05/35/572100535.db2.gz SEUJWMUQUKBHKC-MRVPVSSYSA-N -1 0 186.255 0.840 10 0 ACAERM O=c1[n-]c(Cl)nc2c(=O)[nH]cnc12 17173233 572100550 /nfs/dbraw/zinc/10/05/50/572100550.db2.gz RJUJNIJRNTZDOR-UHFFFAOYSA-N -1 0 198.569 0.484 10 0 ACAERM Cc1o[n-]c(=O)c1CCO 34617660 572101298 /nfs/dbraw/zinc/10/12/98/572101298.db2.gz MGONVLVGIXLZLA-UHFFFAOYSA-N -1 0 143.142 0.223 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CCCCC1=O 34599265 572101328 /nfs/dbraw/zinc/10/13/28/572101328.db2.gz DCUDYXKQZWYTED-CAHLUQPWSA-N -1 0 172.180 0.191 10 0 ACAERM C[C@@H](CC(=O)[O-])NN1CCCCC1 214944767 572101356 /nfs/dbraw/zinc/10/13/56/572101356.db2.gz SEUJWMUQUKBHKC-QMMMGPOBSA-N -1 0 186.255 0.840 10 0 ACAERM CC(=O)CC[P@@](=O)([O-])O 34624569 572103332 /nfs/dbraw/zinc/10/33/32/572103332.db2.gz ABKXUYUUYQOJJV-UHFFFAOYSA-N -1 0 152.086 0.143 10 0 ACAERM O=[S@]([O-])c1ccccc1CCO 34622620 572103465 /nfs/dbraw/zinc/10/34/65/572103465.db2.gz LYMPDLJDPYCULN-UHFFFAOYSA-N -1 0 186.232 0.802 10 0 ACAERM CCOC(=O)CO[C@H](C)C(=O)[O-] 113599810 572103474 /nfs/dbraw/zinc/10/34/74/572103474.db2.gz XFDNMOVQBDMLTF-RXMQYKEDSA-N -1 0 176.168 0.039 10 0 ACAERM CC1(C)OCC[C@H](C(=O)[O-])O1 34769878 572108207 /nfs/dbraw/zinc/10/82/07/572108207.db2.gz GYLBIKDCGFBXTA-RXMQYKEDSA-N -1 0 160.169 0.613 10 0 ACAERM COC(=O)N1CC2(C)CC1(C(=O)[O-])C2 688631838 757334259 /nfs/dbraw/zinc/33/42/59/757334259.db2.gz UYUXMLIWAYGPRD-UHFFFAOYSA-N -1 0 199.206 0.692 10 0 ACAERM COC(C)(C)C(=O)[N-]OCC1CC1 688910670 757344970 /nfs/dbraw/zinc/34/49/70/757344970.db2.gz FQTLPQRDBYGXGB-UHFFFAOYSA-N -1 0 187.239 0.869 10 0 ACAERM CC[C@H](C)N(CC(=O)[O-])C(N)=O 37473877 572139999 /nfs/dbraw/zinc/13/99/99/572139999.db2.gz NNKGDLCWDBJSAQ-YFKPBYRVSA-N -1 0 174.200 0.250 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@H]1OC 689951523 757351058 /nfs/dbraw/zinc/35/10/58/757351058.db2.gz DXPOIPIQGYBNDU-PHDIDXHHSA-N -1 0 159.185 0.089 10 0 ACAERM O=C([O-])c1coc(CNC2CC2)n1 71498999 572156087 /nfs/dbraw/zinc/15/60/87/572156087.db2.gz BDKSBOHZYFJEAG-UHFFFAOYSA-N -1 0 182.179 0.625 10 0 ACAERM COC[C@@H](C)[S@](=O)[C@@H](C)C(=O)[O-] 69905931 572156862 /nfs/dbraw/zinc/15/68/62/572156862.db2.gz REMCZUIGHQQUIJ-ZWBHMBAVSA-N -1 0 194.252 0.243 10 0 ACAERM COC[C@H](C)[S@](=O)[C@@H](C)C(=O)[O-] 69905929 572158057 /nfs/dbraw/zinc/15/80/57/572158057.db2.gz REMCZUIGHQQUIJ-AWXIBCPOSA-N -1 0 194.252 0.243 10 0 ACAERM COC[C@@H](C)[S@@](=O)CCC(=O)[O-] 69905920 572158065 /nfs/dbraw/zinc/15/80/65/572158065.db2.gz AHRCWQISOVLUMB-SREIQFSDSA-N -1 0 194.252 0.245 10 0 ACAERM CO[N-]C(=O)[C@@H](OC)C1CCC1 692782353 757375346 /nfs/dbraw/zinc/37/53/46/757375346.db2.gz NTIOFPJYFZYUQM-ZETCQYMHSA-N -1 0 173.212 0.479 10 0 ACAERM CCO[N-]C(=O)[C@H](OC)C1CCC1 692782240 757375765 /nfs/dbraw/zinc/37/57/65/757375765.db2.gz NHFZKTHULAGWQP-MRVPVSSYSA-N -1 0 187.239 0.869 10 0 ACAERM CCO[N-]C(=O)[C@@H](OC)C1CCC1 692782243 757377455 /nfs/dbraw/zinc/37/74/55/757377455.db2.gz NHFZKTHULAGWQP-QMMMGPOBSA-N -1 0 187.239 0.869 10 0 ACAERM CO[N-]C(=O)[C@H](OC)C1CCC1 692782348 757379787 /nfs/dbraw/zinc/37/97/87/757379787.db2.gz NTIOFPJYFZYUQM-SSDOTTSWSA-N -1 0 173.212 0.479 10 0 ACAERM CCCC(=O)NC1CC(C(=O)[O-])C1 693410210 757386129 /nfs/dbraw/zinc/38/61/29/757386129.db2.gz XYKDTHKWGFJTES-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)NC1CC(C(=O)[O-])C1 693409353 757386354 /nfs/dbraw/zinc/38/63/54/757386354.db2.gz IKCXOKGKFCQNOX-CQRKAFIDSA-N -1 0 197.234 0.622 10 0 ACAERM O=C([O-])C1CC(NC(=O)C2CCC2)C1 693411289 757386494 /nfs/dbraw/zinc/38/64/94/757386494.db2.gz UULJXVKLSHSBFC-UHFFFAOYSA-N -1 0 197.234 0.766 10 0 ACAERM CCONC(=O)/C(C)=C(/C)C(=O)[O-] 83099231 572195298 /nfs/dbraw/zinc/19/52/98/572195298.db2.gz BBFKLOLUWAWWEW-WAYWQWQTSA-N -1 0 187.195 0.475 10 0 ACAERM O=C(N[C@H]1C[C@@H](C(=O)[O-])C1)C1CC1 693444143 757387386 /nfs/dbraw/zinc/38/73/86/757387386.db2.gz VJBHRSBXYMBFEF-KNVOCYPGSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@H]1C[C@H]1C(=O)NC1CC(C(=O)[O-])C1 693409357 757387752 /nfs/dbraw/zinc/38/77/52/757387752.db2.gz IKCXOKGKFCQNOX-FACXLHOTSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)NC1CC(C(=O)[O-])C1 693409360 757388402 /nfs/dbraw/zinc/38/84/02/757388402.db2.gz IKCXOKGKFCQNOX-LFHVAVFRSA-N -1 0 197.234 0.622 10 0 ACAERM CC(C)C(=O)NC1CC(C(=O)[O-])C1 693406327 757389309 /nfs/dbraw/zinc/38/93/09/757389309.db2.gz GWIIQBNPSNZVFG-UHFFFAOYSA-N -1 0 185.223 0.622 10 0 ACAERM O=C([O-])/C=C/CNOCC(F)(F)F 236439794 572728498 /nfs/dbraw/zinc/72/84/98/572728498.db2.gz KIODDLYJKBKEME-OWOJBTEDSA-N -1 0 199.128 0.711 10 0 ACAERM C[NH2+][C@@H](c1ccc[nH]1)P(=O)([O-])[O-] 36404646 572207240 /nfs/dbraw/zinc/20/72/40/572207240.db2.gz IJTSFDZTJFYQLZ-ZCFIWIBFSA-N -1 0 190.139 0.410 10 0 ACAERM CO[P@@](=O)([O-])OC[C@@H](C)O 36438013 572209981 /nfs/dbraw/zinc/20/99/81/572209981.db2.gz MMCNKVKULNVOEA-SCSAIBSYSA-N -1 0 170.101 0.131 10 0 ACAERM CC(C)C(=O)N[C@@H]1CC=C(C(=O)[O-])C1 695017971 757405505 /nfs/dbraw/zinc/40/55/05/757405505.db2.gz XGKVETMWOMWLTC-MRVPVSSYSA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])C1=CC[C@@H](NC(=O)C2CC2)C1 695013403 757405852 /nfs/dbraw/zinc/40/58/52/757405852.db2.gz IOPPQHLEKIXRHS-MRVPVSSYSA-N -1 0 195.218 0.686 10 0 ACAERM CC(C)C(=O)N[C@H]1CC=C(C(=O)[O-])C1 695017976 757406490 /nfs/dbraw/zinc/40/64/90/757406490.db2.gz XGKVETMWOMWLTC-QMMMGPOBSA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])C1=CC[C@H](NC(=O)C2CC2)C1 695013407 757408044 /nfs/dbraw/zinc/40/80/44/757408044.db2.gz IOPPQHLEKIXRHS-QMMMGPOBSA-N -1 0 195.218 0.686 10 0 ACAERM C=COCCCNC(=O)/C=C/C(=O)[O-] 37792462 572211351 /nfs/dbraw/zinc/21/13/51/572211351.db2.gz MSIKWUILTAIIBC-SNAWJCMRSA-N -1 0 199.206 0.294 10 0 ACAERM COC(=O)/C(C)=C\CC(=O)[O-] 113133710 572225054 /nfs/dbraw/zinc/22/50/54/572225054.db2.gz KFDWMOZOBNWJCA-HYXAFXHYSA-N -1 0 158.153 0.580 10 0 ACAERM COC[C@@H](C)n1cc(C(=O)[O-])nn1 70378448 572231841 /nfs/dbraw/zinc/23/18/41/572231841.db2.gz ADMJMROMRAWDAK-RXMQYKEDSA-N -1 0 185.183 0.184 10 0 ACAERM COCCC[C@H](C(=O)[O-])n1cnnc1 88001936 572915877 /nfs/dbraw/zinc/91/58/77/572915877.db2.gz HIVHBJKLEMVSAU-SSDOTTSWSA-N -1 0 199.210 0.330 10 0 ACAERM CCCOc1cnc(C(=O)[O-])cn1 70582551 572237029 /nfs/dbraw/zinc/23/70/29/572237029.db2.gz BLUDNRYVYJSEAH-UHFFFAOYSA-N -1 0 182.179 0.964 10 0 ACAERM O=c1[n-]c([C@H]2C[C@H]3CC[C@@H]2O3)n[nH]1 70584102 572237127 /nfs/dbraw/zinc/23/71/27/572237127.db2.gz VSQGKGNQNXYZIZ-SRQIZXRXSA-N -1 0 181.195 0.133 10 0 ACAERM O=C([O-])CCC[C@@H]1CCCNC1=O 238631857 572333234 /nfs/dbraw/zinc/33/32/34/572333234.db2.gz PMHIDRUFCWABCY-SSDOTTSWSA-N -1 0 185.223 0.768 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@@H]1c1ccncc1 76635645 572436558 /nfs/dbraw/zinc/43/65/58/572436558.db2.gz RJAYKFFJICLAIE-CIUDSAMLSA-N -1 0 193.202 0.895 10 0 ACAERM CO[N-]C(=O)C1(C(F)F)CC1 697587226 757438726 /nfs/dbraw/zinc/43/87/26/757438726.db2.gz NXHASPFZJUACDE-UHFFFAOYSA-N -1 0 165.139 0.709 10 0 ACAERM Cc1cccc([C@@H](NN)C(=O)[O-])c1 58519499 572952756 /nfs/dbraw/zinc/95/27/56/572952756.db2.gz HUZYDIOLUUHGHK-MRVPVSSYSA-N -1 0 180.207 0.584 10 0 ACAERM CC(C)(C(=O)[O-])C(=O)N[C@H]1C=CCC1 698235596 757451087 /nfs/dbraw/zinc/45/10/87/757451087.db2.gz GWBGBDGBGVONJN-ZETCQYMHSA-N -1 0 197.234 0.932 10 0 ACAERM CC(C)(C(=O)[O-])C(=O)N[C@@H]1C=CCC1 698235594 757451203 /nfs/dbraw/zinc/45/12/03/757451203.db2.gz GWBGBDGBGVONJN-SSDOTTSWSA-N -1 0 197.234 0.932 10 0 ACAERM COC(=O)C/C=C/CC(=O)[O-] 118873782 572486633 /nfs/dbraw/zinc/48/66/33/572486633.db2.gz XGCKGSYWJABUGN-NSCUHMNNSA-N -1 0 158.153 0.580 10 0 ACAERM C[C@@H]1CCCCN(CC(=O)[O-])C1=O 197489816 572486644 /nfs/dbraw/zinc/48/66/44/572486644.db2.gz CAUQSMSGDRFEEE-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM CC(C)[C@H]1NC(=O)[C@H]1CCC(=O)[O-] 238174540 572965768 /nfs/dbraw/zinc/96/57/68/572965768.db2.gz JHJQZMDCCROYDS-POYBYMJQSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@H](O)CCOC(=O)CCC(=O)[O-] 59367687 572969728 /nfs/dbraw/zinc/96/97/28/572969728.db2.gz XTYVUDWTOPRVMK-ZCFIWIBFSA-N -1 0 190.195 0.165 10 0 ACAERM Cc1c[nH]c(-c2nonc2C(=O)[O-])n1 74247283 572497277 /nfs/dbraw/zinc/49/72/77/572497277.db2.gz ZBPRGADGCNRETE-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1nc(-n2cnnc2)oc1C(=O)[O-] 74247287 572497281 /nfs/dbraw/zinc/49/72/81/572497281.db2.gz PXXLGJIIIQKQNP-UHFFFAOYSA-N -1 0 194.150 0.262 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H](CC)C(=O)NC 238276547 572507206 /nfs/dbraw/zinc/50/72/06/572507206.db2.gz MDRYCMZTGFQMJP-RNFRBKRXSA-N -1 0 187.239 0.869 10 0 ACAERM CC[C@@H]1C[C@@]1(OC(C)=O)C(=O)[O-] 238281243 572518706 /nfs/dbraw/zinc/51/87/06/572518706.db2.gz VMUPHZCKTXBKGZ-SVRRBLITSA-N -1 0 172.180 0.803 10 0 ACAERM Nc1cc(C(=O)[O-])[nH]c1-c1ccon1 74268244 572518779 /nfs/dbraw/zinc/51/87/79/572518779.db2.gz BKKYHQPXHDQSBC-UHFFFAOYSA-N -1 0 193.162 0.950 10 0 ACAERM COCCCc1ncc(C(=O)[O-])o1 257940273 573062932 /nfs/dbraw/zinc/06/29/32/573062932.db2.gz FINOEKWYGBUYLN-UHFFFAOYSA-N -1 0 185.179 0.952 10 0 ACAERM Cc1[nH][nH]c2ncc(C(=O)[O-])c(=O)c1-2 74268132 572518848 /nfs/dbraw/zinc/51/88/48/572518848.db2.gz QOMGLLIITWGBSG-UHFFFAOYSA-N -1 0 193.162 0.670 10 0 ACAERM O=C([O-])c1cc2c(nc3n2CCO3)[nH]1 74268172 572518862 /nfs/dbraw/zinc/51/88/62/572518862.db2.gz KDTNOUIJKRFUAJ-UHFFFAOYSA-N -1 0 193.162 0.455 10 0 ACAERM CCSCC[C@@H]([NH3+])P(=O)([O-])[O-] 238283267 572518866 /nfs/dbraw/zinc/51/88/66/572518866.db2.gz IEIVCKPZZIASLB-YFKPBYRVSA-N -1 0 199.212 0.592 10 0 ACAERM CCOCO[C@@H](C)CC(=O)[O-] 238283152 572518919 /nfs/dbraw/zinc/51/89/19/572518919.db2.gz GOFWJVBOLOHJNH-LURJTMIESA-N -1 0 162.185 0.860 10 0 ACAERM CCCO[N-]C(=O)Cn1ccnc1 699798359 757473112 /nfs/dbraw/zinc/47/31/12/757473112.db2.gz KSPOVAVMQDJYMJ-UHFFFAOYSA-N -1 0 183.211 0.341 10 0 ACAERM C[C@@H]1CCN(C(=O)/C=C\C(=O)[O-])C1 88359080 573115444 /nfs/dbraw/zinc/11/54/44/573115444.db2.gz ASWLDJKGOWVPDC-SKRYNEFJSA-N -1 0 183.207 0.496 10 0 ACAERM C[C@]1([C@H](O)C(=O)[O-])CCCCC1=O 144011140 573117674 /nfs/dbraw/zinc/11/76/74/573117674.db2.gz SZGKPKNZGNJXPZ-APPZFPTMSA-N -1 0 186.207 0.581 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 238292416 572528695 /nfs/dbraw/zinc/52/86/95/572528695.db2.gz KNKWDLQQFZPSJH-NGJCXOISSA-N -1 0 189.211 0.145 10 0 ACAERM Cn1c(-n2cccc2)cnc1C(=O)[O-] 74273539 572528750 /nfs/dbraw/zinc/52/87/50/572528750.db2.gz YGEVVIKIUMJGAX-UHFFFAOYSA-N -1 0 191.190 0.909 10 0 ACAERM C[C@H](CO)Nc1ccc(C(=O)[O-])o1 63221160 572534388 /nfs/dbraw/zinc/53/43/88/572534388.db2.gz JFBFAQOFKVZKPX-RXMQYKEDSA-N -1 0 185.179 0.771 10 0 ACAERM CC(C)CCc1noc(=NN)[n-]1 53751349 572537305 /nfs/dbraw/zinc/53/73/05/572537305.db2.gz DHDNBXVGVREKNB-UHFFFAOYSA-N -1 0 170.216 0.944 10 0 ACAERM CCC[C@](C)(CO)C(=O)[O-] 104698627 573198706 /nfs/dbraw/zinc/19/87/06/573198706.db2.gz METJRNPZJAUAGA-SSDOTTSWSA-N -1 0 146.186 0.870 10 0 ACAERM CC[C@](CC(C)C)(C(N)=O)C(=O)[O-] 238293667 572537380 /nfs/dbraw/zinc/53/73/80/572537380.db2.gz SCLHAVLPEVJFMA-VIFPVBQESA-N -1 0 187.239 0.999 10 0 ACAERM Cn1nccc1CCN/C=C/C(=O)[O-] 236079775 572611894 /nfs/dbraw/zinc/61/18/94/572611894.db2.gz OPXXDNWYESYSRG-GQCTYLIASA-N -1 0 195.222 0.151 10 0 ACAERM CCc1nnnn1[C@H](C)CC(=O)[O-] 85054131 572635321 /nfs/dbraw/zinc/63/53/21/572635321.db2.gz QSZVEUHDEDFQHE-RXMQYKEDSA-N -1 0 184.199 0.271 10 0 ACAERM O=C1NCc2cc(C(=O)[O-])ccc2O1 214705763 572635429 /nfs/dbraw/zinc/63/54/29/572635429.db2.gz SYGQBTKEBBFRDY-UHFFFAOYSA-N -1 0 193.158 0.987 10 0 ACAERM NO[C@@H](CC(=O)[O-])C1CC1 258488522 573238652 /nfs/dbraw/zinc/23/86/52/573238652.db2.gz JXFUZNJGNRVLFL-YFKPBYRVSA-N -1 0 145.158 0.130 10 0 ACAERM C[C@@H](N)c1nnc(CCC(=O)[O-])o1 238381645 572659640 /nfs/dbraw/zinc/65/96/40/572659640.db2.gz WDLUFRNQWREFQG-SCSAIBSYSA-N -1 0 185.183 0.107 10 0 ACAERM O=C([O-])c1ccnn1Cc1ncon1 70210975 572659730 /nfs/dbraw/zinc/65/97/30/572659730.db2.gz BZWBBLISBPZQNO-UHFFFAOYSA-N -1 0 194.150 0.013 10 0 ACAERM O=C([O-])[C@H]1CCc2[nH][nH]c(=O)c21 74334827 572660473 /nfs/dbraw/zinc/66/04/73/572660473.db2.gz RVNCLNLZRSGQBO-VKHMYHEASA-N -1 0 168.152 0.230 10 0 ACAERM O=C1CC(C(=O)[O-])=C(C2CC2)N1 74336902 572660482 /nfs/dbraw/zinc/66/04/82/572660482.db2.gz DRNPWZLGBKXGTH-UHFFFAOYSA-N -1 0 167.164 0.255 10 0 ACAERM O=C([O-])/C=C\c1ccc(CO)nc1 116103814 572660508 /nfs/dbraw/zinc/66/05/08/572660508.db2.gz IUEGDADKJQHYME-RQOWECAXSA-N -1 0 179.175 0.672 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2occc21 74334922 572662441 /nfs/dbraw/zinc/66/24/41/572662441.db2.gz ORRDDVJABNWTJD-MRVPVSSYSA-N -1 0 168.148 0.498 10 0 ACAERM COC(=O)CC/C=C(\C)C(=O)[O-] 307863235 572662497 /nfs/dbraw/zinc/66/24/97/572662497.db2.gz KMZNAEJRNBGIIR-GQCTYLIASA-N -1 0 172.180 0.971 10 0 ACAERM Cc1nc(C(=O)[O-])c(C=O)[nH]1 74342987 572673895 /nfs/dbraw/zinc/67/38/95/572673895.db2.gz KFRGBVQYYCISEV-UHFFFAOYSA-N -1 0 154.125 0.229 10 0 ACAERM CO[C@H](C[C@H](C)OC=O)C(=O)[O-] 238405706 572676464 /nfs/dbraw/zinc/67/64/64/572676464.db2.gz WRTFCFOMGHTEHK-NTSWFWBYSA-N -1 0 176.168 0.038 10 0 ACAERM CO[C@H](C[C@@H](C)OC=O)C(=O)[O-] 238405535 572676581 /nfs/dbraw/zinc/67/65/81/572676581.db2.gz WRTFCFOMGHTEHK-PHDIDXHHSA-N -1 0 176.168 0.038 10 0 ACAERM COC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 885470856 757532996 /nfs/dbraw/zinc/53/29/96/757532996.db2.gz VDZAOEJEGPVEBC-FMCRUOTFSA-N -1 0 185.179 0.015 10 0 ACAERM Cc1c(CC(=O)[O-])cn2c1NCC2 107096324 573346880 /nfs/dbraw/zinc/34/68/80/573346880.db2.gz FBCPEEDXZJBWPV-UHFFFAOYSA-N -1 0 180.207 0.849 10 0 ACAERM CC(C)[C@@H](C)n1nnc(C(=O)[O-])c1N 713453046 572679185 /nfs/dbraw/zinc/67/91/85/572679185.db2.gz PENOERGNHSWATB-RXMQYKEDSA-N -1 0 198.226 0.776 10 0 ACAERM COc1cnc(C[C@H](C)C(=O)[O-])nc1 214839782 572706615 /nfs/dbraw/zinc/70/66/15/572706615.db2.gz XLKOZSQCMVNITM-LURJTMIESA-N -1 0 196.206 0.748 10 0 ACAERM CCn1nnc(C2(C(=O)[O-])CCC2)n1 214840900 572706672 /nfs/dbraw/zinc/70/66/72/572706672.db2.gz LHBZLKGHTKLJPF-UHFFFAOYSA-N -1 0 196.210 0.199 10 0 ACAERM CCc1nc(CC(=O)[O-])n(C)n1 54697229 572720826 /nfs/dbraw/zinc/72/08/26/572720826.db2.gz OOZIIDNJHXTLDC-UHFFFAOYSA-N -1 0 169.184 0.005 10 0 ACAERM C[C@@H](O)CNc1ccc(C(=O)[O-])nc1 235225929 572722315 /nfs/dbraw/zinc/72/23/15/572722315.db2.gz LKJOHGXIPPTXAP-ZCFIWIBFSA-N -1 0 196.206 0.573 10 0 ACAERM Cc1[nH]cc(NC=O)c1C(=O)[O-] 125007577 573741452 /nfs/dbraw/zinc/74/14/52/573741452.db2.gz IIAAYMBVTRVVBK-UHFFFAOYSA-N -1 0 168.152 0.590 10 0 ACAERM CC(=O)N1CC2CCC1(C(=O)[O-])CC2 885848179 757547814 /nfs/dbraw/zinc/54/78/14/757547814.db2.gz KAVFNWNAVSSCIP-UHFFFAOYSA-N -1 0 197.234 0.862 10 0 ACAERM Cn1ccc(CN/C=C\C(=O)[O-])n1 308106350 572733232 /nfs/dbraw/zinc/73/32/32/572733232.db2.gz NIUNTZFISBKKMY-RQOWECAXSA-N -1 0 181.195 0.108 10 0 ACAERM CO[C@@H](O)C[C@H](C)CC(=O)[O-] 307893966 572734116 /nfs/dbraw/zinc/73/41/16/572734116.db2.gz HPZSOWZLKGTHGD-IYSWYEEDSA-N -1 0 162.185 0.452 10 0 ACAERM CC1=C(C(=O)[O-])CCOC1=O 238190726 573900164 /nfs/dbraw/zinc/90/01/64/573900164.db2.gz GQGOOFGAGQDNFP-UHFFFAOYSA-N -1 0 156.137 0.334 10 0 ACAERM COCc1cc(=O)[n-]c(C(=O)OC)n1 85446704 572748285 /nfs/dbraw/zinc/74/82/85/572748285.db2.gz DGFXLGYUKYWTBS-UHFFFAOYSA-N -1 0 198.178 0.115 10 0 ACAERM CO[C@@H]1CCC[C@@H]1OCC(=O)[O-] 308122661 572767879 /nfs/dbraw/zinc/76/78/79/572767879.db2.gz RNODLCLAHXYJDM-RQJHMYQMSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCC[C@H]1CO 236504720 572793856 /nfs/dbraw/zinc/79/38/56/572793856.db2.gz ILIVGWMRMRINRB-HXQNXIEXSA-N -1 0 199.250 0.583 10 0 ACAERM C/C(=C/C(=O)[O-])CNCC(F)F 307933594 572793962 /nfs/dbraw/zinc/79/39/62/572793962.db2.gz HMCRRSSFRHNPIW-DJWKRKHSSA-N -1 0 179.166 0.872 10 0 ACAERM O=C([O-])[C@@H](OCCO)C1CCC1 236507538 572794032 /nfs/dbraw/zinc/79/40/32/572794032.db2.gz LWAPOLMJDBCGLX-ZETCQYMHSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])C=Cc1c[nH]ccc1=O 214205209 572794093 /nfs/dbraw/zinc/79/40/93/572794093.db2.gz UXVNFSGPIOTMEJ-UPHRSURJSA-N -1 0 165.148 0.473 10 0 ACAERM C/C(=C/CNCC(F)F)C(=O)[O-] 307936387 572798085 /nfs/dbraw/zinc/79/80/85/572798085.db2.gz NATKDTGTNNOIIQ-DJWKRKHSSA-N -1 0 179.166 0.872 10 0 ACAERM COc1nc([C@H](C)C(=O)[O-])ns1 75086497 572811258 /nfs/dbraw/zinc/81/12/58/572811258.db2.gz MOENYJJXSOYVLX-VKHMYHEASA-N -1 0 188.208 0.735 10 0 ACAERM Cc1cn(C)c(=O)c(C(=O)[O-])c1C 49805676 572811357 /nfs/dbraw/zinc/81/13/57/572811357.db2.gz HAXRCWBOUZNDCY-UHFFFAOYSA-N -1 0 181.191 0.700 10 0 ACAERM COc1ccn([C@@H](C)C(=O)[O-])c(=O)c1 75123592 572814445 /nfs/dbraw/zinc/81/44/45/572814445.db2.gz ZYPBTQOKAYMLDM-LURJTMIESA-N -1 0 197.190 0.503 10 0 ACAERM C[C@@H](CNn1cccc1)C(=O)[O-] 85830275 572820420 /nfs/dbraw/zinc/82/04/20/572820420.db2.gz ZNGUOHTYSGJOFJ-ZETCQYMHSA-N -1 0 168.196 0.752 10 0 ACAERM O=C([O-])c1cccn1CCCCO 85846883 572831009 /nfs/dbraw/zinc/83/10/09/572831009.db2.gz YKXHOTDRDIPGJV-UHFFFAOYSA-N -1 0 183.207 0.959 10 0 ACAERM CC[C@H](COC)[C@@](O)(CC)C(=O)[O-] 86187449 572878911 /nfs/dbraw/zinc/87/89/11/572878911.db2.gz ZEIRHCCVZYGTRJ-APPZFPTMSA-N -1 0 190.239 0.885 10 0 ACAERM Cn1c(C(=O)[O-])cc2c1NC(=O)CN2 75599672 572879648 /nfs/dbraw/zinc/87/96/48/572879648.db2.gz JKCLUVGJNGAYPS-UHFFFAOYSA-N -1 0 195.178 0.087 10 0 ACAERM O=Cc1ccc(OCC(=O)[O-])c(O)c1 238615655 572879665 /nfs/dbraw/zinc/87/96/65/572879665.db2.gz HHQVARFYURMKDR-UHFFFAOYSA-N -1 0 196.158 0.668 10 0 ACAERM CN1CCOc2c1cc(C(=O)[O-])n2C 75599757 572879818 /nfs/dbraw/zinc/87/98/18/572879818.db2.gz ZLKHFJWBHYLHOD-UHFFFAOYSA-N -1 0 196.206 0.552 10 0 ACAERM COCC[C@@H](C)[C@@](C)(O)C(=O)[O-] 86186846 572879820 /nfs/dbraw/zinc/87/98/20/572879820.db2.gz JLARRTGMXUFYKH-HTRCEHHLSA-N -1 0 176.212 0.495 10 0 ACAERM CC[C@@H](COC)[C@@](C)(O)C(=O)[O-] 86186981 572879852 /nfs/dbraw/zinc/87/98/52/572879852.db2.gz RBJQUGFCGDZRIC-POYBYMJQSA-N -1 0 176.212 0.495 10 0 ACAERM CN1CCNc2cn(C)c(C(=O)[O-])c21 75600072 572879915 /nfs/dbraw/zinc/87/99/15/572879915.db2.gz GZYCPJWNHOTNHJ-UHFFFAOYSA-N -1 0 195.222 0.585 10 0 ACAERM C[C@@H]1CN(C)c2c[nH]c(C(=O)[O-])c2N1 75598817 572879945 /nfs/dbraw/zinc/87/99/45/572879945.db2.gz JCZMYKMPPMCNCB-RXMQYKEDSA-N -1 0 195.222 0.963 10 0 ACAERM CC[C@H](COC)[C@](C)(O)C(=O)[O-] 86186979 572879964 /nfs/dbraw/zinc/87/99/64/572879964.db2.gz RBJQUGFCGDZRIC-SVRRBLITSA-N -1 0 176.212 0.495 10 0 ACAERM COCCn1cc(C)c(C(=O)[O-])n1 308177761 572902351 /nfs/dbraw/zinc/90/23/51/572902351.db2.gz BLVMUDDVAPCZMS-UHFFFAOYSA-N -1 0 184.195 0.536 10 0 ACAERM O=C([N-]OCC(F)F)[C@H]1CCO1 308173848 572902364 /nfs/dbraw/zinc/90/23/64/572902364.db2.gz YCISGGRKMLQEKA-SCSAIBSYSA-N -1 0 181.138 0.088 10 0 ACAERM C[C@H](CCc1cnn(C)n1)C(=O)[O-] 308202851 572930960 /nfs/dbraw/zinc/93/09/60/572930960.db2.gz QXNBFFQIVIXQFT-ZCFIWIBFSA-N -1 0 183.211 0.468 10 0 ACAERM COC[C@@H](O)C[C@H](C)C(=O)[O-] 86338085 572915915 /nfs/dbraw/zinc/91/59/15/572915915.db2.gz HKEHAGCQQKPZDW-WDSKDSINSA-N -1 0 162.185 0.105 10 0 ACAERM CCOC[C@@H](O)C[C@@H](C)C(=O)[O-] 86338146 572915945 /nfs/dbraw/zinc/91/59/45/572915945.db2.gz HQRPUNGZEITJDH-RQJHMYQMSA-N -1 0 176.212 0.495 10 0 ACAERM O=C([O-])[C@H](O)COc1ccccc1O 168470693 572920355 /nfs/dbraw/zinc/92/03/55/572920355.db2.gz SDBAJJLASGRMTP-SSDOTTSWSA-N -1 0 198.174 0.217 10 0 ACAERM Nc1nc2cccnc2n1CC(=O)[O-] 75947337 572927078 /nfs/dbraw/zinc/92/70/78/572927078.db2.gz OFUKVRLJGSMUGX-UHFFFAOYSA-N -1 0 192.178 0.098 10 0 ACAERM COC[C@H](O)CC1(C(=O)[O-])CCC1 86350112 572927087 /nfs/dbraw/zinc/92/70/87/572927087.db2.gz DWJRJAHMVQGJCJ-SSDOTTSWSA-N -1 0 188.223 0.639 10 0 ACAERM COC[C@@H](O)CC1(C(=O)[O-])CC1 86350370 572927712 /nfs/dbraw/zinc/92/77/12/572927712.db2.gz LOQPZZVTDZXKME-LURJTMIESA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])Cc1nc2cc(O)ccc2[nH]1 76004869 572930928 /nfs/dbraw/zinc/93/09/28/572930928.db2.gz RTKUJJPFDJJICI-UHFFFAOYSA-N -1 0 192.174 0.896 10 0 ACAERM CCCN(OC)C(=O)c1cn[nH]n1 308203829 572933335 /nfs/dbraw/zinc/93/33/35/572933335.db2.gz XDUAOSOFPPAMHG-UHFFFAOYSA-N -1 0 184.199 0.218 10 0 ACAERM C[C@@H](CC(=O)[O-])[S@@](=O)CCCF 88026561 572933346 /nfs/dbraw/zinc/93/33/46/572933346.db2.gz IDRANSJVAHTTHB-PWCHPLFNSA-N -1 0 196.243 0.958 10 0 ACAERM C[C@@H](C[S@](=O)CCCF)C(=O)[O-] 88026557 572933350 /nfs/dbraw/zinc/93/33/50/572933350.db2.gz IUWHFKAGVDHLEH-QTTZVWFDSA-N -1 0 196.243 0.815 10 0 ACAERM CCOC(=O)[C@H](CC)c1n[nH]c(=O)[n-]1 86436505 572937150 /nfs/dbraw/zinc/93/71/50/572937150.db2.gz QGKQSVDMIZGKNO-RXMQYKEDSA-N -1 0 199.210 0.155 10 0 ACAERM C[C@@H](C(=O)[O-])C1C[NH+](C2CC2)C1 235434350 572948649 /nfs/dbraw/zinc/94/86/49/572948649.db2.gz IRYIQXPFIWNRML-ZCFIWIBFSA-N -1 0 169.224 0.801 10 0 ACAERM Nc1ccc([C@H](O)C(=O)[O-])cc1F 76163318 572950378 /nfs/dbraw/zinc/95/03/78/572950378.db2.gz MMXZWBOYEATRFA-ZETCQYMHSA-N -1 0 185.154 0.526 10 0 ACAERM CC(C)C[C@H](O)[C@H](O)CC(=O)[O-] 238143691 572950418 /nfs/dbraw/zinc/95/04/18/572950418.db2.gz FMPZYBXCOPAQBJ-NKWVEPMBSA-N -1 0 176.212 0.229 10 0 ACAERM CC(C)(C)n1ccnc1[C@H](O)C(=O)[O-] 76163446 572950463 /nfs/dbraw/zinc/95/04/63/572950463.db2.gz QLUTYKUHYIINJC-LURJTMIESA-N -1 0 198.222 0.756 10 0 ACAERM O=C([O-])[C@@H](O)c1nc2ncccc2o1 76163450 572951449 /nfs/dbraw/zinc/95/14/49/572951449.db2.gz CCXLWKBZENUFPE-YFKPBYRVSA-N -1 0 194.146 0.341 10 0 ACAERM CN[C@H](C(=O)[O-])c1nc(C)c(C)o1 76172870 572951450 /nfs/dbraw/zinc/95/14/50/572951450.db2.gz GGPPUKNOJGDWPK-LURJTMIESA-N -1 0 184.195 0.637 10 0 ACAERM O=C([O-])C1(NCc2ncon2)CCC1 88049674 572945738 /nfs/dbraw/zinc/94/57/38/572945738.db2.gz LPIPVAQHNPLTMF-UHFFFAOYSA-N -1 0 197.194 0.167 10 0 ACAERM O=C([O-])CC[C@H]1CN=CO1 258208488 572996060 /nfs/dbraw/zinc/99/60/60/572996060.db2.gz NYXFKKJRBABARO-YFKPBYRVSA-N -1 0 143.142 0.278 10 0 ACAERM O=C([O-])c1nc[nH]c1-c1c[nH]cn1 104534783 573001225 /nfs/dbraw/zinc/00/12/25/573001225.db2.gz RVODBSQMYBWLII-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)CC[C@H]2S1 238245135 573001448 /nfs/dbraw/zinc/00/14/48/573001448.db2.gz AYYWFBSWWLXYKX-ZCFIWIBFSA-N -1 0 199.231 0.998 10 0 ACAERM Cc1nc(C)n([C@H]2CC[C@H]2C(=O)[O-])n1 87920040 573006040 /nfs/dbraw/zinc/00/60/40/573006040.db2.gz LYGAFBMPPZTMIG-SFYZADRCSA-N -1 0 195.222 0.931 10 0 ACAERM Cn1ncnc1C[C@@H]1CC[C@H]1C(=O)[O-] 87924795 573011327 /nfs/dbraw/zinc/01/13/27/573011327.db2.gz XMFVKYYQJHJUBA-NKWVEPMBSA-N -1 0 195.222 0.468 10 0 ACAERM CC1(C)NC(=S)N[C@H]1C([O-])=S 238257075 573016214 /nfs/dbraw/zinc/01/62/14/573016214.db2.gz KNQHOONFIAAVSR-VKHMYHEASA-N -1 0 190.293 0.497 10 0 ACAERM CSCc1nc(C(=O)[O-])cn1C 257924718 573017337 /nfs/dbraw/zinc/01/73/37/573017337.db2.gz SAGQXPRLRHGUJB-UHFFFAOYSA-N -1 0 186.236 0.981 10 0 ACAERM Cc1nc(=S)cc2[n-][nH]c(=O)n12 85419744 573017448 /nfs/dbraw/zinc/01/74/48/573017448.db2.gz XGSRDPGYMIDGLO-UHFFFAOYSA-N -1 0 182.208 0.015 10 0 ACAERM O=C([O-])CN1CCc2ncccc21 258225991 573017491 /nfs/dbraw/zinc/01/74/91/573017491.db2.gz YBYYJMRGNVUEPV-UHFFFAOYSA-N -1 0 178.191 0.529 10 0 ACAERM Cc1ccncc1[C@@H]([NH3+])C(=O)[O-] 82403090 573020945 /nfs/dbraw/zinc/02/09/45/573020945.db2.gz KMDZYPLSKYJQCG-SSDOTTSWSA-N -1 0 166.180 0.474 10 0 ACAERM COC(C)(C)C(=O)[N-]OCC(F)F 308483058 573023074 /nfs/dbraw/zinc/02/30/74/573023074.db2.gz OAZJAPBSVSHMGY-UHFFFAOYSA-N -1 0 197.181 0.724 10 0 ACAERM CC(=O)N1CCC(C)(C)[C@@H]1C(=O)[O-] 1119005305 757729237 /nfs/dbraw/zinc/72/92/37/757729237.db2.gz JVTFVLLVVHPAQD-ZETCQYMHSA-N -1 0 185.223 0.718 10 0 ACAERM CC(=O)N1CCC(C)(C)[C@H]1C(=O)[O-] 1119005303 757733282 /nfs/dbraw/zinc/73/32/82/757733282.db2.gz JVTFVLLVVHPAQD-SSDOTTSWSA-N -1 0 185.223 0.718 10 0 ACAERM CCOc1nc(O)c(CC)c(=O)[n-]1 238255070 573023330 /nfs/dbraw/zinc/02/33/30/573023330.db2.gz AOHOBVOMFGPKSG-UHFFFAOYSA-N -1 0 184.195 0.062 10 0 ACAERM C[C@@H](F)c1nc(Cl)[n-]c(=NN)n1 104572057 573023475 /nfs/dbraw/zinc/02/34/75/573023475.db2.gz SBOJPBJNAPKBKR-UWTATZPHSA-N -1 0 191.597 0.841 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](C)NC(=S)N1 113686821 573023477 /nfs/dbraw/zinc/02/34/77/573023477.db2.gz MTOBPORKKWURCF-VKHMYHEASA-N -1 0 186.236 0.211 10 0 ACAERM Cc1n[nH]c([C@@H](C)O)c1C(=O)[O-] 113686580 573026063 /nfs/dbraw/zinc/02/60/63/573026063.db2.gz KZAIDOGHDOMTHU-SCSAIBSYSA-N -1 0 170.168 0.470 10 0 ACAERM O=C([O-])/C=C\CN1CCCOC1=O 308229714 573026065 /nfs/dbraw/zinc/02/60/65/573026065.db2.gz SHJDMCMGEFIVNF-IWQZZHSRSA-N -1 0 185.179 0.470 10 0 ACAERM Cc1cc(=O)n(C2CC2)[n-]1 23849881 573026075 /nfs/dbraw/zinc/02/60/75/573026075.db2.gz LPXVNYKAXCADJN-UHFFFAOYSA-N -1 0 138.170 0.757 10 0 ACAERM Cc1nnn(C2CC2)c1C(=O)[O-] 258526618 573026162 /nfs/dbraw/zinc/02/61/62/573026162.db2.gz MYGRZHUYWKGDCC-UHFFFAOYSA-N -1 0 167.168 0.620 10 0 ACAERM C[C@@H]([NH+]1CCOCC1)C1(C(=O)[O-])CC1 258202879 573026172 /nfs/dbraw/zinc/02/61/72/573026172.db2.gz WZXSSEDPSLQSMO-MRVPVSSYSA-N -1 0 199.250 0.572 10 0 ACAERM O=C([O-])[C@H]1NOC2=C1CCC2 104577709 573032362 /nfs/dbraw/zinc/03/23/62/573032362.db2.gz VGPJZOKHTSWYAX-LURJTMIESA-N -1 0 155.153 0.412 10 0 ACAERM CCOCc1nc(C(=O)[O-])cn1C 257931967 573032428 /nfs/dbraw/zinc/03/24/28/573032428.db2.gz UAIQZBAZSYQUMI-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM C[C@@H]1CC[C@@H]([C@H](O)C(=O)[O-])C1 85446631 573039255 /nfs/dbraw/zinc/03/92/55/573039255.db2.gz HEDNZDPBFCCEFU-QYNIQEEDSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])c1cnc2n1CCC[C@H]2O 257933457 573041908 /nfs/dbraw/zinc/04/19/08/573041908.db2.gz TZKWNQBGGALUAQ-ZCFIWIBFSA-N -1 0 182.179 0.409 10 0 ACAERM O=C([O-])C(F)(F)O[C@@H]1CCOC1 82452528 573042114 /nfs/dbraw/zinc/04/21/14/573042114.db2.gz GGIMTHMRXJFEPW-SCSAIBSYSA-N -1 0 182.122 0.469 10 0 ACAERM CCC[C@]1(O)CCO[C@@H](C(=O)[O-])C1 238262389 573042241 /nfs/dbraw/zinc/04/22/41/573042241.db2.gz OBFKHBAKUVARHN-APPZFPTMSA-N -1 0 188.223 0.781 10 0 ACAERM C[C@@H]1CO[C@@](C)(CC(=O)[O-])O1 114031150 573049934 /nfs/dbraw/zinc/04/99/34/573049934.db2.gz GTRCSUQMNONRNC-IYSWYEEDSA-N -1 0 160.169 0.613 10 0 ACAERM C[C@@H](O)[C@H](NCc1ccoc1)C(=O)[O-] 1119613984 757778284 /nfs/dbraw/zinc/77/82/84/757778284.db2.gz SSBZXCDKAAEFDU-SVRRBLITSA-N -1 0 199.206 0.203 10 0 ACAERM O=C([O-])c1ccnc(NO)c1 123536059 573054937 /nfs/dbraw/zinc/05/49/37/573054937.db2.gz QBADDPOMTBOEFX-UHFFFAOYSA-N -1 0 154.125 0.581 10 0 ACAERM CCC[C@H](O)OS(=O)[O-] 238263019 573061498 /nfs/dbraw/zinc/06/14/98/573061498.db2.gz NVKOCGWUPCVGGF-SCSAIBSYSA-N -1 0 154.187 0.258 10 0 ACAERM O=C([O-])c1c(NO)nc2ccccn12 123537398 573061652 /nfs/dbraw/zinc/06/16/52/573061652.db2.gz AKOZVOXPWGOKSR-UHFFFAOYSA-N -1 0 193.162 0.834 10 0 ACAERM Cc1ccc(C(=O)[O-])c(C(N)=O)n1 257939491 573065372 /nfs/dbraw/zinc/06/53/72/573065372.db2.gz DASRZAGOZVJWDX-UHFFFAOYSA-N -1 0 180.163 0.187 10 0 ACAERM CC[N-]C(=S)Oc1nccn1C 238263905 573065379 /nfs/dbraw/zinc/06/53/79/573065379.db2.gz PGCIEOYELSLECE-UHFFFAOYSA-N -1 0 185.252 0.693 10 0 ACAERM CCC[C@@H]1CC(=O)O[C@H]1C(=O)[O-] 238265356 573065421 /nfs/dbraw/zinc/06/54/21/573065421.db2.gz KSRBJFZBWYNWBL-IYSWYEEDSA-N -1 0 172.180 0.803 10 0 ACAERM CC[S@@](=O)C(F)(F)C(=O)[O-] 88099756 573070673 /nfs/dbraw/zinc/07/06/73/573070673.db2.gz METSTZUPIBOVGQ-JTQLQIEISA-N -1 0 172.152 0.432 10 0 ACAERM CC(C)(C(=O)[O-])[S@](=O)C(F)F 88108835 573070752 /nfs/dbraw/zinc/07/07/52/573070752.db2.gz KIFFQTKDFFGNFH-NSHDSACASA-N -1 0 186.179 0.821 10 0 ACAERM C[C@H](O)CSC(C)(C)C(=O)[O-] 88108373 573070841 /nfs/dbraw/zinc/07/08/41/573070841.db2.gz YFKCOOLLHYGPJW-YFKPBYRVSA-N -1 0 178.253 0.964 10 0 ACAERM CC(C)(C(=O)[O-])[S@](=O)CCF 88108955 573072002 /nfs/dbraw/zinc/07/20/02/573072002.db2.gz XVKWXBHGXMFWMX-NSHDSACASA-N -1 0 182.216 0.568 10 0 ACAERM CC(=S)N[C@@H](C)C(=O)[O-] 104613852 573072026 /nfs/dbraw/zinc/07/20/26/573072026.db2.gz AIMLTBNLLGDUHU-VKHMYHEASA-N -1 0 147.199 0.396 10 0 ACAERM CC[C@H]1CC(=O)N([C@@H](F)C(=O)[O-])C1 88127919 573073832 /nfs/dbraw/zinc/07/38/32/573073832.db2.gz ZBTSWDGIYNAEKR-CAHLUQPWSA-N -1 0 189.186 0.625 10 0 ACAERM CCO[C@@H]1OCCC[C@H]1C(=O)[O-] 238268087 573073833 /nfs/dbraw/zinc/07/38/33/573073833.db2.gz BUJIWALUXLJFIY-POYBYMJQSA-N -1 0 174.196 0.860 10 0 ACAERM Cc1cnc(=O)n([C@H](F)C(=O)[O-])c1 88127461 573073878 /nfs/dbraw/zinc/07/38/78/573073878.db2.gz RFIHVCFWEIJEPL-YFKPBYRVSA-N -1 0 186.142 0.104 10 0 ACAERM O=C([O-])[C@H](F)N1CCCCC1=O 88127011 573073892 /nfs/dbraw/zinc/07/38/92/573073892.db2.gz APJUVCFTZIGMLS-ZCFIWIBFSA-N -1 0 175.159 0.379 10 0 ACAERM C[C@@H]1CC(=O)N([C@H](F)C(=O)[O-])C1 88127439 573073907 /nfs/dbraw/zinc/07/39/07/573073907.db2.gz UIFUVSSTRRMZNG-XINAWCOVSA-N -1 0 175.159 0.235 10 0 ACAERM CNC(=O)c1ncccc1C(=O)[O-] 82485550 573073928 /nfs/dbraw/zinc/07/39/28/573073928.db2.gz DFKLLUSBWXKZLR-UHFFFAOYSA-N -1 0 180.163 0.139 10 0 ACAERM O=C([O-])[C@@H](F)N1CCCCC1=O 88127009 573076851 /nfs/dbraw/zinc/07/68/51/573076851.db2.gz APJUVCFTZIGMLS-LURJTMIESA-N -1 0 175.159 0.379 10 0 ACAERM CC[C@@]1(C)OC(=O)N[C@@]1(C)C(=O)[O-] 238272428 573083796 /nfs/dbraw/zinc/08/37/96/573083796.db2.gz CIAWMRYMFISBSX-SFYZADRCSA-N -1 0 187.195 0.738 10 0 ACAERM O=C([O-])[C@H](CC1CC1)N1CCCC1=O 308498431 573084065 /nfs/dbraw/zinc/08/40/65/573084065.db2.gz UUOVCCNLOMGIEW-QMMMGPOBSA-N -1 0 197.234 0.862 10 0 ACAERM CCOCCCS(=O)(=O)[O-] 114446326 573084068 /nfs/dbraw/zinc/08/40/68/573084068.db2.gz VEOXHYASLADXMM-UHFFFAOYSA-N -1 0 168.214 0.301 10 0 ACAERM O=C([O-])C1CN(C(=O)C23CC(C2)C3)C1 1123390980 757847731 /nfs/dbraw/zinc/84/77/31/757847731.db2.gz KCOTYKGKXWVFMP-UHFFFAOYSA-N -1 0 195.218 0.330 10 0 ACAERM CCSCC[C@@H](O)C(=O)[O-] 114454729 573084199 /nfs/dbraw/zinc/08/41/99/573084199.db2.gz KWHKTEGEMCKATC-RXMQYKEDSA-N -1 0 164.226 0.575 10 0 ACAERM CNC(=O)SCC(=O)[O-] 104629353 573093928 /nfs/dbraw/zinc/09/39/28/573093928.db2.gz BZEGBCFYQZBNGQ-UHFFFAOYSA-N -1 0 149.171 0.144 10 0 ACAERM C[C@@](NC=O)(C(=O)[O-])c1ccccn1 82526938 573094013 /nfs/dbraw/zinc/09/40/13/573094013.db2.gz QSMPHICGAVKAHR-VIFPVBQESA-N -1 0 194.190 0.127 10 0 ACAERM C[C@@](NC=O)(C(=O)[O-])c1ccncc1 82527014 573094106 /nfs/dbraw/zinc/09/41/06/573094106.db2.gz JGYHUDBERATKAN-VIFPVBQESA-N -1 0 194.190 0.127 10 0 ACAERM CCC(=O)c1ccc(C(=O)[O-])[nH]c1=O 143959403 573105724 /nfs/dbraw/zinc/10/57/24/573105724.db2.gz JISULCCNKLVLPD-UHFFFAOYSA-N -1 0 195.174 0.666 10 0 ACAERM CC1N=C(CCC(=O)[O-])OC1=O 77264249 573105923 /nfs/dbraw/zinc/10/59/23/573105923.db2.gz PHGCRWYDLKWDRL-UHFFFAOYSA-N -1 0 171.152 0.706 10 0 ACAERM Cc1[n-]n(C)c(=O)c1C(N)=S 82584010 573117717 /nfs/dbraw/zinc/11/77/17/573117717.db2.gz ASWTXDGUZUAJNX-UHFFFAOYSA-N -1 0 171.225 0.068 10 0 ACAERM CC(C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] 144067507 573117824 /nfs/dbraw/zinc/11/78/24/573117824.db2.gz IZPDRLSKYJHNIV-WDSKDSINSA-N -1 0 156.181 0.932 10 0 ACAERM C/C(=C\C(=O)[O-])CN1C(=O)CCC1=O 82604163 573121696 /nfs/dbraw/zinc/12/16/96/573121696.db2.gz KWEOQMXDXBJCTL-GQCTYLIASA-N -1 0 197.190 0.166 10 0 ACAERM CC[C@@H]1SC[C@@H](C(=O)[O-])N1C=O 82600763 573121884 /nfs/dbraw/zinc/12/18/84/573121884.db2.gz JCAZMQDFXHHCBT-WDSKDSINSA-N -1 0 189.236 0.381 10 0 ACAERM CC[C@@H]1C[C@H]2C[C@@H](C(=O)[O-])[C@@H]1NC2=O 238283639 573134858 /nfs/dbraw/zinc/13/48/58/573134858.db2.gz PMCSTFIRLYSYLQ-ULAWRXDQSA-N -1 0 197.234 0.622 10 0 ACAERM [NH3+][C@H](C(=O)[O-])c1ccncc1F 104660210 573139427 /nfs/dbraw/zinc/13/94/27/573139427.db2.gz TZMZCTRBBAYAIN-LURJTMIESA-N -1 0 170.143 0.305 10 0 ACAERM C[C@@H]1C[C@@H]1CN(C)C(=O)CC(=O)[O-] 82657510 573146681 /nfs/dbraw/zinc/14/66/81/573146681.db2.gz UFVCNCUEUCLRAF-RNFRBKRXSA-N -1 0 185.223 0.576 10 0 ACAERM O=C([O-])c1c(O)cnn1[C@H]1CCOC1 258539101 573146789 /nfs/dbraw/zinc/14/67/89/573146789.db2.gz NYYMBQNDTRVZNI-YFKPBYRVSA-N -1 0 198.178 0.248 10 0 ACAERM CC[C@@](C)(CO)C(=O)C(=O)[O-] 238290073 573146881 /nfs/dbraw/zinc/14/68/81/573146881.db2.gz QLYIZCGLVBDHSL-ZETCQYMHSA-N -1 0 160.169 0.049 10 0 ACAERM CCS[C@](C)(CO)C(=O)[O-] 238292242 573152586 /nfs/dbraw/zinc/15/25/86/573152586.db2.gz BIOCDRHMAVQWGT-ZCFIWIBFSA-N -1 0 164.226 0.575 10 0 ACAERM CN(N)c1cccc(C(=O)[O-])c1 238291738 573152600 /nfs/dbraw/zinc/15/26/00/573152600.db2.gz QAQWFIHIZBEXFD-UHFFFAOYSA-N -1 0 166.180 0.695 10 0 ACAERM C[C@@H](NC(=O)CC(=O)[O-])c1ccon1 308510981 573162925 /nfs/dbraw/zinc/16/29/25/573162925.db2.gz KWFJNRIJZPIXLZ-RXMQYKEDSA-N -1 0 198.178 0.327 10 0 ACAERM O=C1CC[C@H](C(=O)[O-])C2(CC2)N1 258562138 573163902 /nfs/dbraw/zinc/16/39/02/573163902.db2.gz QPULELYZRUYVAZ-RXMQYKEDSA-N -1 0 169.180 0.130 10 0 ACAERM CCCN(O)CC(=O)[O-] 115122912 573163939 /nfs/dbraw/zinc/16/39/39/573163939.db2.gz LKLZHHBMQXMEIP-UHFFFAOYSA-N -1 0 133.147 0.172 10 0 ACAERM CCON[C@H](C)C(=O)[O-] 82717578 573163998 /nfs/dbraw/zinc/16/39/98/573163998.db2.gz YLJFGBQQMFJRML-SCSAIBSYSA-N -1 0 133.147 0.001 10 0 ACAERM O=C([O-])[C@H](F)[C@@H]1CCCO1 258562262 573164130 /nfs/dbraw/zinc/16/41/30/573164130.db2.gz QSBPVHKKYZNZQI-CRCLSJGQSA-N -1 0 148.133 0.588 10 0 ACAERM CCc1ccn2c(C(=O)[O-])nnc2n1 238298249 573164134 /nfs/dbraw/zinc/16/41/34/573164134.db2.gz JHPWLVMXBUJITK-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM Nc1ncncc1CCCC(=O)[O-] 257957610 573166341 /nfs/dbraw/zinc/16/63/41/573166341.db2.gz XAPAXPQXLWYICO-UHFFFAOYSA-N -1 0 181.195 0.466 10 0 ACAERM COC[C@@H](C(=O)[O-])C(C)C 82707838 573166399 /nfs/dbraw/zinc/16/63/99/573166399.db2.gz ZSZYDCNCFGNNGW-ZCFIWIBFSA-N -1 0 146.186 0.990 10 0 ACAERM Cc1nn(C)c(C)c1N[C@H](C)C(=O)[O-] 82711086 573166479 /nfs/dbraw/zinc/16/64/79/573166479.db2.gz DUIJZZQKCXIQSH-ZCFIWIBFSA-N -1 0 197.238 0.922 10 0 ACAERM CNC(=O)c1cnc(SC)[nH]c1=O 1141364880 757980040 /nfs/dbraw/zinc/98/00/40/757980040.db2.gz DAXYVIZEELLLJK-UHFFFAOYSA-N -1 0 199.235 0.264 10 0 ACAERM C[C@@H](CC(=O)[O-])c1nnns1 259354851 573169468 /nfs/dbraw/zinc/16/94/68/573169468.db2.gz IKAPOJFCIJMSIU-VKHMYHEASA-N -1 0 173.197 0.511 10 0 ACAERM CO[N-]C(=O)[C@@]1(C)CC1(F)F 1141422904 757983256 /nfs/dbraw/zinc/98/32/56/757983256.db2.gz CNSBXNKNMPZQMA-RXMQYKEDSA-N -1 0 165.139 0.709 10 0 ACAERM C[C@@](C(=O)[O-])(C1CC1)n1cnnc1 82757543 573170851 /nfs/dbraw/zinc/17/08/51/573170851.db2.gz TUMPKYICMRDBQP-QMMMGPOBSA-N -1 0 181.195 0.488 10 0 ACAERM C=C=CCNC(=O)c1cc(=O)n(C)[n-]1 1141381721 757986819 /nfs/dbraw/zinc/98/68/19/757986819.db2.gz CHJZIBKFZZYIDQ-UHFFFAOYSA-N -1 0 193.206 0.197 10 0 ACAERM CO[N-]C(=O)[C@]1(C)CC1(F)F 1141422905 757989687 /nfs/dbraw/zinc/98/96/87/757989687.db2.gz CNSBXNKNMPZQMA-YFKPBYRVSA-N -1 0 165.139 0.709 10 0 ACAERM CC(C)O[N-]C(=O)COC(F)F 1141476301 757992707 /nfs/dbraw/zinc/99/27/07/757992707.db2.gz REAMATIXBLZQFE-UHFFFAOYSA-N -1 0 183.154 0.682 10 0 ACAERM O=C([O-])c1cc(CCCO)on1 259355884 573182990 /nfs/dbraw/zinc/18/29/90/573182990.db2.gz UPMTZPUPIRHHEW-UHFFFAOYSA-N -1 0 171.152 0.298 10 0 ACAERM CC(C)[C@@H](C)[C@@H](CC(=O)[O-])NC=O 308298766 573186704 /nfs/dbraw/zinc/18/67/04/573186704.db2.gz ZKJYOPPKQIXDLF-HTQZYQBOSA-N -1 0 187.239 0.868 10 0 ACAERM COCCn1nccc1[C@H](C)C(=O)[O-] 308514913 573186716 /nfs/dbraw/zinc/18/67/16/573186716.db2.gz DUKJGWFRJDVEAP-ZETCQYMHSA-N -1 0 198.222 0.718 10 0 ACAERM COCCn1nccc1[C@@H](C)C(=O)[O-] 308514912 573188983 /nfs/dbraw/zinc/18/89/83/573188983.db2.gz DUKJGWFRJDVEAP-SSDOTTSWSA-N -1 0 198.222 0.718 10 0 ACAERM O=C([O-])CCCP 104691979 573189187 /nfs/dbraw/zinc/18/91/87/573189187.db2.gz DFPSOTIGWRMOEJ-UHFFFAOYSA-N -1 0 120.088 0.726 10 0 ACAERM C=COC(=O)/C=C\C(=O)[O-] 104687356 573189223 /nfs/dbraw/zinc/18/92/23/573189223.db2.gz GXSSZJREKCITAD-ARJAWSKDSA-N -1 0 142.110 0.314 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])c1nncn1C 235512337 573189293 /nfs/dbraw/zinc/18/92/93/573189293.db2.gz LWMUCCHBQKSMCR-YUDCMIJISA-N -1 0 196.210 0.064 10 0 ACAERM C[C@](Cl)(CO)C(=O)[O-] 104690765 573189447 /nfs/dbraw/zinc/18/94/47/573189447.db2.gz MEVRAQRTNQBNQE-BYPYZUCNSA-N -1 0 138.550 0.061 10 0 ACAERM CCC[C@H]1OC(=O)C=C1[O-] 142127102 573189481 /nfs/dbraw/zinc/18/94/81/573189481.db2.gz LSBLXOBUVTZZPG-ZCFIWIBFSA-N -1 0 142.154 0.671 10 0 ACAERM CC(=O)C(=O)Nc1ncccc1O 1142694564 758026332 /nfs/dbraw/zinc/02/63/32/758026332.db2.gz ZXULSVRERFKGEK-UHFFFAOYSA-N -1 0 180.163 0.315 10 0 ACAERM C/C(=C\CO)CC(=O)[O-] 104691918 573192579 /nfs/dbraw/zinc/19/25/79/573192579.db2.gz YRMLLLFFNKBFDW-GORDUTHDSA-N -1 0 130.143 0.400 10 0 ACAERM CN1CCNc2ccc(C(=O)[O-])nc21 238301849 573193022 /nfs/dbraw/zinc/19/30/22/573193022.db2.gz MLRVVSOXWFVHRG-UHFFFAOYSA-N -1 0 193.206 0.642 10 0 ACAERM O=C1O[C@H](c2ccccc2)C([O-])=C1O 142128703 573193041 /nfs/dbraw/zinc/19/30/41/573193041.db2.gz NHZUUAGWPBPANW-RKDXNWHRSA-N -1 0 192.170 0.215 10 0 ACAERM CCC(=O)Nc1cc(=O)[nH]c(C)n1 1142715029 758039370 /nfs/dbraw/zinc/03/93/70/758039370.db2.gz OTKPHXGIJBNECZ-UHFFFAOYSA-N -1 0 181.195 0.839 10 0 ACAERM CON1CCC[C@@H]1C(=O)[O-] 104694446 573194027 /nfs/dbraw/zinc/19/40/27/573194027.db2.gz HUDWTCDCOBLYMS-RXMQYKEDSA-N -1 0 145.158 0.097 10 0 ACAERM CN1C(=O)C[C@@H]2CC[C@@H](C(=O)[O-])[C@@H]21 238301883 573194030 /nfs/dbraw/zinc/19/40/30/573194030.db2.gz NRSDGHVANMUBTH-SHYZEUOFSA-N -1 0 183.207 0.328 10 0 ACAERM O=C([O-])CCN(F)F 104695459 573194087 /nfs/dbraw/zinc/19/40/87/573194087.db2.gz CJKDNDUTSGQMIK-UHFFFAOYSA-N -1 0 125.074 0.532 10 0 ACAERM CC[C@@H]1CC(=O)[C@H](O)[C@@H]1C(=O)[O-] 238302231 573194101 /nfs/dbraw/zinc/19/41/01/573194101.db2.gz FOZOIISSUFKTLK-QXRNQMCJSA-N -1 0 172.180 0.047 10 0 ACAERM O=C([O-])c1nnn2c1NCCCC2 257963811 573194114 /nfs/dbraw/zinc/19/41/14/573194114.db2.gz XRAARNJAOKIFIY-UHFFFAOYSA-N -1 0 182.183 0.182 10 0 ACAERM O=C([N-]CC1OCCO1)C(F)(F)F 1142767869 758046584 /nfs/dbraw/zinc/04/65/84/758046584.db2.gz HJPPACRVACKLAM-UHFFFAOYSA-N -1 0 199.128 0.038 10 0 ACAERM CN(CCC1CC1)C(=O)/C=C\C(=O)[O-] 308516584 573194212 /nfs/dbraw/zinc/19/42/12/573194212.db2.gz MXJGXGXEPCKTFE-PLNGDYQASA-N -1 0 197.234 0.886 10 0 ACAERM C[C@@H](O)CC/C=C/C(=O)[O-] 104695603 573194276 /nfs/dbraw/zinc/19/42/76/573194276.db2.gz GFPZLKGSTFJNHK-MXTDHUQFSA-N -1 0 144.170 0.788 10 0 in-vitro ACAERM C[C@@H](P)C(=O)[O-] 104695468 573194320 /nfs/dbraw/zinc/19/43/20/573194320.db2.gz XSYRNUSGWCMYSP-UWTATZPHSA-N -1 0 106.061 0.335 10 0 ACAERM CC[C@@](C)(F)C(=O)C(=O)[O-] 104693187 573194350 /nfs/dbraw/zinc/19/43/50/573194350.db2.gz BSALSVXDCLOITN-ZCFIWIBFSA-N -1 0 148.133 0.778 10 0 ACAERM Nc1cc(C(=O)[S-])ns1 257963627 573194412 /nfs/dbraw/zinc/19/44/12/573194412.db2.gz UPXUIGKPSOYFKL-UHFFFAOYSA-N -1 0 160.223 0.795 10 0 ACAERM CCCCOC(=O)C(=O)[O-] 104695343 573194433 /nfs/dbraw/zinc/19/44/33/573194433.db2.gz VJKHMZIJJRHRTE-UHFFFAOYSA-N -1 0 146.142 0.414 10 0 ACAERM NO[C@@H]1CCC[C@@H]1C(=O)[O-] 258583653 573198755 /nfs/dbraw/zinc/19/87/55/573198755.db2.gz SNRDDPVXEKKXEU-CRCLSJGQSA-N -1 0 145.158 0.130 10 0 ACAERM CC(C)[C@@H]1C[C@@]1(O)C(=O)[O-] 104700228 573198776 /nfs/dbraw/zinc/19/87/76/573198776.db2.gz KVWCLKDNIMPGIA-FSPLSTOPSA-N -1 0 144.170 0.478 10 0 ACAERM O=C([O-])c1snnc1CNC1CC1 257965767 573198834 /nfs/dbraw/zinc/19/88/34/573198834.db2.gz VBPHYXORLWJJEU-UHFFFAOYSA-N -1 0 199.235 0.488 10 0 ACAERM CCN(C)c1nc(C)cc(C(=O)[O-])n1 115415111 573198996 /nfs/dbraw/zinc/19/89/96/573198996.db2.gz CKACXDTXNIMURM-UHFFFAOYSA-N -1 0 195.222 0.939 10 0 ACAERM CC(C)(/C=C/C(=O)[O-])CO 104700209 573199060 /nfs/dbraw/zinc/19/90/60/573199060.db2.gz YDHJPQZWTQPOIK-ONEGZZNKSA-N -1 0 144.170 0.646 10 0 ACAERM CCCCS(=O)(=O)/C=C\C(=O)[O-] 225790646 573199071 /nfs/dbraw/zinc/19/90/71/573199071.db2.gz BSOZLZRPVYOZRB-XQRVVYSFSA-N -1 0 192.236 0.800 10 0 ACAERM CC(C)[C@@H]1O[C@]1(C)C(=O)[O-] 104700487 573199200 /nfs/dbraw/zinc/19/92/00/573199200.db2.gz CQVRETDZPNZGTL-FSPLSTOPSA-N -1 0 144.170 0.885 10 0 ACAERM CC(C)[C@H]1O[C@]1(C)C(=O)[O-] 104700482 573199207 /nfs/dbraw/zinc/19/92/07/573199207.db2.gz CQVRETDZPNZGTL-VDTYLAMSSA-N -1 0 144.170 0.885 10 0 ACAERM C[C@@H](CCO)CCC(=O)[O-] 104698814 573199296 /nfs/dbraw/zinc/19/92/96/573199296.db2.gz MSWBISKOQFARTB-ZCFIWIBFSA-N -1 0 146.186 0.870 10 0 ACAERM O=C1CCC[C@@H](C(=O)[O-])O1 104703692 573202348 /nfs/dbraw/zinc/20/23/48/573202348.db2.gz AHBZKPFCWUEJMF-BYPYZUCNSA-N -1 0 144.126 0.167 10 0 ACAERM C[C@H](O)[C@H](C)CCC(=O)[O-] 104702360 573202459 /nfs/dbraw/zinc/20/24/59/573202459.db2.gz SBBKRBOBPXADPI-RITPCOANSA-N -1 0 146.186 0.868 10 0 ACAERM NO[C@@H]1CCC[C@H]1C(=O)[O-] 258583656 573202490 /nfs/dbraw/zinc/20/24/90/573202490.db2.gz SNRDDPVXEKKXEU-RFZPGFLSSA-N -1 0 145.158 0.130 10 0 ACAERM Cc1ncnc(C)c1NC(=O)C(=O)[O-] 1143409367 758079298 /nfs/dbraw/zinc/07/92/98/758079298.db2.gz KXRKNXDKIJWZSP-UHFFFAOYSA-N -1 0 195.178 0.117 10 0 ACAERM CN(C(=O)C(=O)[O-])c1ccccc1N 1143416103 758082180 /nfs/dbraw/zinc/08/21/80/758082180.db2.gz YDOIRPMQURENRY-UHFFFAOYSA-N -1 0 194.190 0.316 10 0 ACAERM O=C([O-])C(=O)NC1(CC2CC2)CC1 1143428907 758083412 /nfs/dbraw/zinc/08/34/12/758083412.db2.gz CXLVKSZDRIMFGQ-UHFFFAOYSA-N -1 0 183.207 0.520 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CC1=O 104704975 573202666 /nfs/dbraw/zinc/20/26/66/573202666.db2.gz QQKCGFLTXPVPJE-CRCLSJGQSA-N -1 0 142.154 0.686 10 0 ACAERM CC1=C(C(=O)[O-])CC(=O)O1 104702034 573202683 /nfs/dbraw/zinc/20/26/83/573202683.db2.gz SMYLAMXMMOQASZ-UHFFFAOYSA-N -1 0 142.110 0.292 10 0 ACAERM O=C1C[C@H](C(=O)[O-])CC2(CC2)N1 258484294 573202738 /nfs/dbraw/zinc/20/27/38/573202738.db2.gz JNHGOLIHUJOGKP-YFKPBYRVSA-N -1 0 169.180 0.130 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CC1=O 104704973 573202767 /nfs/dbraw/zinc/20/27/67/573202767.db2.gz QQKCGFLTXPVPJE-RFZPGFLSSA-N -1 0 142.154 0.686 10 0 ACAERM O=C([O-])C[C@H]1C=CCCO1 104701979 573205256 /nfs/dbraw/zinc/20/52/56/573205256.db2.gz UGKZSXUQZWYCGZ-ZCFIWIBFSA-N -1 0 142.154 0.806 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CC1=O 104704968 573204687 /nfs/dbraw/zinc/20/46/87/573204687.db2.gz QQKCGFLTXPVPJE-UHNVWZDZSA-N -1 0 142.154 0.686 10 0 ACAERM CC(C)(NCl)C(=O)[O-] 104705038 573204916 /nfs/dbraw/zinc/20/49/16/573204916.db2.gz JDWHRUJSFVABTL-UHFFFAOYSA-N -1 0 137.566 0.593 10 0 ACAERM O=C([O-])C1(c2ccns2)COC1 74281698 573204985 /nfs/dbraw/zinc/20/49/85/573204985.db2.gz MDDLDMRSXHTDIT-UHFFFAOYSA-N -1 0 185.204 0.496 10 0 ACAERM O=C([O-])/C=C/N1CCC(=O)CC1 115550361 573205182 /nfs/dbraw/zinc/20/51/82/573205182.db2.gz VTOHYNHNIVVKSA-ZZXKWVIFSA-N -1 0 169.180 0.250 10 0 ACAERM O=C1CCC[C@H](C(=O)[O-])O1 104703688 573205194 /nfs/dbraw/zinc/20/51/94/573205194.db2.gz AHBZKPFCWUEJMF-SCSAIBSYSA-N -1 0 144.126 0.167 10 0 ACAERM CC[C@]1(C)O[C@H]1C(=O)[O-] 104706477 573207915 /nfs/dbraw/zinc/20/79/15/573207915.db2.gz IPSBAMMRDPIZDV-NJGYIYPDSA-N -1 0 130.143 0.639 10 0 ACAERM CC[C@]1(O)OC(=O)C[C@H]1CC(=O)[O-] 238312574 573208510 /nfs/dbraw/zinc/20/85/10/573208510.db2.gz ZYYXYRLYIHAONU-XRGYYRRGSA-N -1 0 188.179 0.123 10 0 ACAERM O=C([O-])[C@@]1(O)CC=CCC1 104706703 573208090 /nfs/dbraw/zinc/20/80/90/573208090.db2.gz FLFJFASGYBUPKU-SSDOTTSWSA-N -1 0 142.154 0.542 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])OC1=O 104708276 573208252 /nfs/dbraw/zinc/20/82/52/573208252.db2.gz VVRZSEJAVZUPSO-IMJSIDKUSA-N -1 0 144.126 0.023 10 0 ACAERM CC1=CCO[C@@H](C(=O)[O-])C1 104708135 573208382 /nfs/dbraw/zinc/20/83/82/573208382.db2.gz RNESUVFBQQXRIC-ZCFIWIBFSA-N -1 0 142.154 0.806 10 0 ACAERM CCC[C@H](ON)C(=O)[O-] 104709386 573208456 /nfs/dbraw/zinc/20/84/56/573208456.db2.gz SWQFFLDVXJWKHS-BYPYZUCNSA-N -1 0 133.147 0.130 10 0 ACAERM CC1=CCO[C@H](C(=O)[O-])C1 104708129 573208492 /nfs/dbraw/zinc/20/84/92/573208492.db2.gz RNESUVFBQQXRIC-LURJTMIESA-N -1 0 142.154 0.806 10 0 ACAERM O=C([O-])[C@]1(Cl)C[C@@H]1F 104712090 573211532 /nfs/dbraw/zinc/21/15/32/573211532.db2.gz KNLMBXQEIMAOGZ-OKKQSCSOSA-N -1 0 138.525 0.790 10 0 ACAERM O=C([O-])[C@@]1(Cl)C[C@H]1F 104712098 573211575 /nfs/dbraw/zinc/21/15/75/573211575.db2.gz KNLMBXQEIMAOGZ-VVJJHMBFSA-N -1 0 138.525 0.790 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@H](CO)C1 104715750 573214229 /nfs/dbraw/zinc/21/42/29/573214229.db2.gz WDCPPFVKUCWWFI-NTSWFWBYSA-N -1 0 142.154 0.256 10 0 ACAERM O=C([O-])/C(Cl)=C\CO 104711762 573214233 /nfs/dbraw/zinc/21/42/33/573214233.db2.gz JOGRZQQJRHALOK-HNQUOIGGSA-N -1 0 136.534 0.186 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1C=CCO1 104713832 573214262 /nfs/dbraw/zinc/21/42/62/573214262.db2.gz TXFIPXMOSDXCGW-NTSWFWBYSA-N -1 0 142.154 0.662 10 0 ACAERM COCCCC(=O)C(=O)[O-] 104711917 573214317 /nfs/dbraw/zinc/21/43/17/573214317.db2.gz MTYUFYKFNNBNEA-UHFFFAOYSA-N -1 0 146.142 0.067 10 0 ACAERM Cc1noc([N-][C@H]2CCCNC2=O)n1 235968060 573214343 /nfs/dbraw/zinc/21/43/43/573214343.db2.gz PHAXYLLIGYXGSN-LURJTMIESA-N -1 0 196.210 0.069 10 0 ACAERM C[C@@H](CO)CCCC(=O)[O-] 104715547 573214398 /nfs/dbraw/zinc/21/43/98/573214398.db2.gz IUTYINVUSMFSCH-ZCFIWIBFSA-N -1 0 146.186 0.870 10 0 ACAERM OCCc1[nH+]cc2cc(O)ccn12 257973243 573214553 /nfs/dbraw/zinc/21/45/53/573214553.db2.gz YWLHXKXQJOSJKB-UHFFFAOYSA-N -1 0 178.191 0.575 10 0 ACAERM C[C@@](F)(CF)C(=O)[O-] 104714039 573214646 /nfs/dbraw/zinc/21/46/46/573214646.db2.gz GIBQRWHEVVQWKZ-SCSAIBSYSA-N -1 0 124.086 0.769 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])C[C@@H]1O 104726061 573218048 /nfs/dbraw/zinc/21/80/48/573218048.db2.gz LBXGBQDKZKMWJO-ZLUOBGJFSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1CO[C@@](C)(C(=O)[O-])O1 104724612 573218063 /nfs/dbraw/zinc/21/80/63/573218063.db2.gz NGEGIUXCWQCTOS-INEUFUBQSA-N -1 0 146.142 0.223 10 0 ACAERM O=C([O-])c1cc([C@@H](O)C2CC2)[nH]n1 77598163 573218070 /nfs/dbraw/zinc/21/80/70/573218070.db2.gz FMEFVIRWDBXMPF-ZETCQYMHSA-N -1 0 182.179 0.551 10 0 ACAERM C/C=C/C[C@@](C)(O)C(=O)[O-] 104719432 573218172 /nfs/dbraw/zinc/21/81/72/573218172.db2.gz WVIAHOXZOQRJFN-KGGZQZJCSA-N -1 0 144.170 0.788 10 0 ACAERM CC[C@](C)(C(=O)[O-])[C@@H](C)O 104719229 573218235 /nfs/dbraw/zinc/21/82/35/573218235.db2.gz SGKHHGDPSTYYSC-VDTYLAMSSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@@H]1CCC(C(=O)[O-])=NN1 104721128 573218265 /nfs/dbraw/zinc/21/82/65/573218265.db2.gz WFBYDYARRBKDSG-SCSAIBSYSA-N -1 0 142.158 0.199 10 0 ACAERM C[C@H](O)CC[C@@H](C)C(=O)[O-] 104721188 573218306 /nfs/dbraw/zinc/21/83/06/573218306.db2.gz NXWRHXKJQIAUPV-RITPCOANSA-N -1 0 146.186 0.868 10 0 ACAERM CC1(C(=O)[O-])N=N1 104721123 573218348 /nfs/dbraw/zinc/21/83/48/573218348.db2.gz LVLVFYMFCAOAAG-UHFFFAOYSA-N -1 0 100.077 0.253 10 0 ACAERM C[C@H]1CO[C@@](C)(C(=O)[O-])O1 104724615 573218385 /nfs/dbraw/zinc/21/83/85/573218385.db2.gz NGEGIUXCWQCTOS-UJURSFKZSA-N -1 0 146.142 0.223 10 0 ACAERM CCCC1(C(=O)[O-])COC1 104719607 573218392 /nfs/dbraw/zinc/21/83/92/573218392.db2.gz RAGWOKOKOUMZPN-UHFFFAOYSA-N -1 0 144.170 0.888 10 0 ACAERM CC[C@@](C)(C(=O)[O-])[C@@H](C)O 104719231 573218400 /nfs/dbraw/zinc/21/84/00/573218400.db2.gz SGKHHGDPSTYYSC-IYSWYEEDSA-N -1 0 146.186 0.868 10 0 ACAERM CSC(=S)C(=O)[O-] 104719306 573218422 /nfs/dbraw/zinc/21/84/22/573218422.db2.gz NEQAUPCPFROQKN-UHFFFAOYSA-N -1 0 136.197 0.761 10 0 ACAERM CC[C@@H]1C[C@@H](C(=O)[O-])CO1 104724605 573218429 /nfs/dbraw/zinc/21/84/29/573218429.db2.gz SVFMBRUHHSGBON-PHDIDXHHSA-N -1 0 144.170 0.886 10 0 ACAERM CC[C@H](O)c1cc(C(=O)[O-])n[nH]1 77598142 573218445 /nfs/dbraw/zinc/21/84/45/573218445.db2.gz TXJHSAOUDLIMIH-LURJTMIESA-N -1 0 170.168 0.551 10 0 ACAERM CC(C)C(=N)C(=O)[O-] 104726262 573218455 /nfs/dbraw/zinc/21/84/55/573218455.db2.gz YJVVNSQCAOCFOC-UHFFFAOYSA-N -1 0 115.132 0.747 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])cnc1N 257976090 573218507 /nfs/dbraw/zinc/21/85/07/573218507.db2.gz JAKRPKRGOIWAHZ-UHFFFAOYSA-N -1 0 196.162 0.149 10 0 ACAERM C[C@H]1CCC(C(=O)[O-])=NN1 104721131 573218518 /nfs/dbraw/zinc/21/85/18/573218518.db2.gz WFBYDYARRBKDSG-BYPYZUCNSA-N -1 0 142.158 0.199 10 0 ACAERM CC[C@H]1C[C@@H](C(=O)[O-])CO1 104724607 573218978 /nfs/dbraw/zinc/21/89/78/573218978.db2.gz SVFMBRUHHSGBON-RITPCOANSA-N -1 0 144.170 0.886 10 0 ACAERM O=C([O-])C[C@@H]1CC2(CC2)NC1=O 258588716 573218996 /nfs/dbraw/zinc/21/89/96/573218996.db2.gz SYLUFZKBBBPABO-RXMQYKEDSA-N -1 0 169.180 0.130 10 0 ACAERM CC(C)(C)[C@@H]1O[C@H]1C(=O)[O-] 104721359 573219044 /nfs/dbraw/zinc/21/90/44/573219044.db2.gz LNFYAWJFWXZPOG-RFZPGFLSSA-N -1 0 144.170 0.885 10 0 ACAERM CC1=CCC[C@@]1(O)C(=O)[O-] 104726096 573219074 /nfs/dbraw/zinc/21/90/74/573219074.db2.gz DJEIZKXCMNCSMN-ZETCQYMHSA-N -1 0 142.154 0.542 10 0 ACAERM C[C@@H](O)CC[C@@H](C)C(=O)[O-] 104721180 573219136 /nfs/dbraw/zinc/21/91/36/573219136.db2.gz NXWRHXKJQIAUPV-PHDIDXHHSA-N -1 0 146.186 0.868 10 0 ACAERM CC(C)[C@H](C)C(=O)C(=O)[O-] 104719296 573219153 /nfs/dbraw/zinc/21/91/53/573219153.db2.gz LJVGNAAEAOXGRU-YFKPBYRVSA-N -1 0 144.170 0.932 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1CF 104726342 573219170 /nfs/dbraw/zinc/21/91/70/573219170.db2.gz UGMUWEAHMRSJRQ-DMTCNVIQSA-N -1 0 118.107 0.677 10 0 ACAERM O=C([O-])C/C=C\CCO 104719613 573219175 /nfs/dbraw/zinc/21/91/75/573219175.db2.gz WCTFRVNMBORSRQ-UPHRSURJSA-N -1 0 130.143 0.400 10 0 ACAERM CC[C@@H](CCO)CC(=O)[O-] 104721192 573219228 /nfs/dbraw/zinc/21/92/28/573219228.db2.gz PJNYVSOFNMOFDY-LURJTMIESA-N -1 0 146.186 0.870 10 0 ACAERM CCO/C=C(\F)C(=O)[O-] 104723543 573219245 /nfs/dbraw/zinc/21/92/45/573219245.db2.gz ZZDQOSXHBQALNP-ARJAWSKDSA-N -1 0 134.106 0.918 10 0 ACAERM CC[C@H]1C[C@H](C(=O)[O-])CO1 104724602 573219258 /nfs/dbraw/zinc/21/92/58/573219258.db2.gz SVFMBRUHHSGBON-WDSKDSINSA-N -1 0 144.170 0.886 10 0 ACAERM O=C([O-])/C=C/[C@@H]1CO1 104726160 573219277 /nfs/dbraw/zinc/21/92/77/573219277.db2.gz DQMHLATYRAKWIQ-ROFOPDMZSA-N -1 0 114.100 0.026 10 0 ACAERM CCSc1ncc(N)c(C(=O)[O-])n1 238308341 573219312 /nfs/dbraw/zinc/21/93/12/573219312.db2.gz TVZGMNSZBJLDNY-UHFFFAOYSA-N -1 0 199.235 0.869 10 0 ACAERM CC(=O)O[C@H]1C[C@H]1C(=O)[O-] 104727471 573220502 /nfs/dbraw/zinc/22/05/02/573220502.db2.gz UFEKXBOUPCRZML-UHNVWZDZSA-N -1 0 144.126 0.023 10 0 ACAERM C[C@H](O)/C=C/CCC(=O)[O-] 104729199 573220511 /nfs/dbraw/zinc/22/05/11/573220511.db2.gz VPUPJGTWCSYLOM-YMCITTDRSA-N -1 0 144.170 0.788 10 0 ACAERM CC(P)(P)C(=O)[O-] 104729301 573220553 /nfs/dbraw/zinc/22/05/53/573220553.db2.gz UWYGQQUSDDQNPB-UHFFFAOYSA-N -1 0 138.043 0.537 10 0 ACAERM Cc1cc(C[C@H](C)C(=O)[O-])n(C)n1 642829948 573220559 /nfs/dbraw/zinc/22/05/59/573220559.db2.gz ZWWXHDPUGKKZDP-LURJTMIESA-N -1 0 182.223 0.934 10 0 ACAERM C[C@@H]1S[C@@H]1C(=O)[O-] 104727354 573220573 /nfs/dbraw/zinc/22/05/73/573220573.db2.gz HAJDLSWBCPEYJE-HRFVKAFMSA-N -1 0 118.157 0.575 10 0 ACAERM CN(C)C(=O)SCC(=O)[O-] 238309246 573220576 /nfs/dbraw/zinc/22/05/76/573220576.db2.gz JWRWATGQSNLQAP-UHFFFAOYSA-N -1 0 163.198 0.486 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1C=CCC1 104732190 573220591 /nfs/dbraw/zinc/22/05/91/573220591.db2.gz KBVHRWWYTQIDDN-WDSKDSINSA-N -1 0 142.154 0.398 10 0 ACAERM CC1=C[C@@H](C(=O)[O-])O[C@H]1C 104732085 573220599 /nfs/dbraw/zinc/22/05/99/573220599.db2.gz TZWLGOLVBKSRFO-WDSKDSINSA-N -1 0 142.154 0.805 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])CC(=O)N1C1CC1 259379497 573220631 /nfs/dbraw/zinc/22/06/31/573220631.db2.gz WBFJQQCEMYIESO-SSDOTTSWSA-N -1 0 197.234 0.861 10 0 ACAERM CNC(=O)C(C)(C)[C@@H](C)C(=O)[O-] 238320821 573220652 /nfs/dbraw/zinc/22/06/52/573220652.db2.gz PDLQTPKIIQNASC-YFKPBYRVSA-N -1 0 173.212 0.479 10 0 ACAERM CCO[C@H](CC(=O)[O-])OC 104729244 573220709 /nfs/dbraw/zinc/22/07/09/573220709.db2.gz RCEKEKDPSBYYHX-ZCFIWIBFSA-N -1 0 148.158 0.470 10 0 ACAERM CNNC(=S)c1ccccc1O 238309203 573220761 /nfs/dbraw/zinc/22/07/61/573220761.db2.gz OSFTVDTYHFSKCE-UHFFFAOYSA-N -1 0 182.248 0.792 10 0 ACAERM COCC1=C(C)[C@@H]1C(=O)[O-] 104727555 573220817 /nfs/dbraw/zinc/22/08/17/573220817.db2.gz GMTLLFCBPLCEGH-LURJTMIESA-N -1 0 142.154 0.664 10 0 ACAERM COC(=O)N[C@H]1CC=CC[C@@H]1C(=O)[O-] 238320802 573220938 /nfs/dbraw/zinc/22/09/38/573220938.db2.gz NMBQEMVYSCQODX-BQBZGAKWSA-N -1 0 199.206 0.762 10 0 ACAERM C/C(=C\C[C@@H](C)O)C(=O)[O-] 104727684 573220988 /nfs/dbraw/zinc/22/09/88/573220988.db2.gz ULLLJOGNYWAUJL-MXTDHUQFSA-N -1 0 144.170 0.788 10 0 ACAERM C[C@@]1(C(=O)[O-])COC(=O)C1 104733448 573220999 /nfs/dbraw/zinc/22/09/99/573220999.db2.gz XEDYMEFSLUXXCA-LURJTMIESA-N -1 0 144.126 0.024 10 0 ACAERM C[C@@H](O)[C@@H]1C[C@@H]1C(=O)[O-] 104730713 573221031 /nfs/dbraw/zinc/22/10/31/573221031.db2.gz SVSWUJFENQZMSU-WISUUJSJSA-N -1 0 130.143 0.088 10 0 ACAERM CC[C@H](NC(=O)N1CC=CC1)C(=O)[O-] 308519179 573221035 /nfs/dbraw/zinc/22/10/35/573221035.db2.gz QGAPWTMEJUZCIK-ZETCQYMHSA-N -1 0 198.222 0.431 10 0 ACAERM CC1=C[C@H](C(=O)[O-])O[C@H]1C 104732079 573221054 /nfs/dbraw/zinc/22/10/54/573221054.db2.gz TZWLGOLVBKSRFO-NTSWFWBYSA-N -1 0 142.154 0.805 10 0 ACAERM CN(C)C(=O)c1cc(C(=O)[O-])n(C)c1 238314149 573224076 /nfs/dbraw/zinc/22/40/76/573224076.db2.gz JHUIZORVPLZPJF-UHFFFAOYSA-N -1 0 196.206 0.425 10 0 ACAERM C/C(=C/C[C@@H](C)O)C(=O)[O-] 104735253 573224237 /nfs/dbraw/zinc/22/42/37/573224237.db2.gz ULLLJOGNYWAUJL-CWVDAHFDSA-N -1 0 144.170 0.788 10 0 ACAERM CC(=S)C(=O)[O-] 104736917 573224275 /nfs/dbraw/zinc/22/42/75/573224275.db2.gz DAWJJMYZJQJLPZ-UHFFFAOYSA-N -1 0 104.130 0.515 10 0 ACAERM CC(C)c1nc(O)cc(C(=O)[O-])n1 642829386 573224612 /nfs/dbraw/zinc/22/46/12/573224612.db2.gz WANYULGTUHKQJA-UHFFFAOYSA-N -1 0 181.171 0.483 10 0 ACAERM O=C([O-])c1c(O)cnn1[C@H]1CCCO1 258592602 573224623 /nfs/dbraw/zinc/22/46/23/573224623.db2.gz QHUBOLZWUHSDCD-ZCFIWIBFSA-N -1 0 198.178 0.596 10 0 ACAERM O=C([O-])c1c(O)cccc(=O)c1O 115843844 573224659 /nfs/dbraw/zinc/22/46/59/573224659.db2.gz XKIGUPRJYNKQSN-UHFFFAOYSA-N -1 0 182.131 0.156 10 0 ACAERM CC(C)(C)[C@H]1O[C@H]1C(=O)[O-] 104735184 573224703 /nfs/dbraw/zinc/22/47/03/573224703.db2.gz LNFYAWJFWXZPOG-UHNVWZDZSA-N -1 0 144.170 0.885 10 0 ACAERM CN(C)c1nc(=S)[nH]cc1C(=O)[O-] 238321061 573226876 /nfs/dbraw/zinc/22/68/76/573226876.db2.gz URYQSMIMMRDYLK-UHFFFAOYSA-N -1 0 199.235 0.530 10 0 ACAERM CC/C=C/C[C@H](O)C(=O)[O-] 104735047 573226889 /nfs/dbraw/zinc/22/68/89/573226889.db2.gz FKPCFDDNKRYTPF-YUDCMIJISA-N -1 0 144.170 0.788 10 0 ACAERM COC(=O)[C@H]1CC=C[C@@H](C(=O)[O-])C1 238321239 573227023 /nfs/dbraw/zinc/22/70/23/573227023.db2.gz OCGKQTNFYXKFFM-RQJHMYQMSA-N -1 0 184.191 0.826 10 0 ACAERM CN1C(=O)N[C@@](C)(C(=O)[O-])C1(C)C 238321130 573227823 /nfs/dbraw/zinc/22/78/23/573227823.db2.gz ZIPGGJXVIUXLKZ-QMMMGPOBSA-N -1 0 186.211 0.263 10 0 ACAERM Cc1c(C(=O)[O-])nn(C2CC2)c1N 257975794 573227874 /nfs/dbraw/zinc/22/78/74/573227874.db2.gz ZBJWTXFMCPRGFP-UHFFFAOYSA-N -1 0 181.195 0.807 10 0 ACAERM O=C([O-])COc1ccc(F)cc1O 115881613 573227909 /nfs/dbraw/zinc/22/79/09/573227909.db2.gz VEWYELIASXTVRO-UHFFFAOYSA-N -1 0 186.138 0.995 10 0 ACAERM C[C@@H]1CN(C(=O)/C=C/C(=O)[O-])C[C@H]1C 86010299 573227942 /nfs/dbraw/zinc/22/79/42/573227942.db2.gz DXFUNYOKIVGDFG-ATXJSMISSA-N -1 0 197.234 0.742 10 0 ACAERM COC(=O)C/C=C/C(=O)[O-] 104736870 573228121 /nfs/dbraw/zinc/22/81/21/573228121.db2.gz RCTKRTDMVDOENM-NSCUHMNNSA-N -1 0 144.126 0.190 10 0 ACAERM CC/C=C/C[C@@H](O)C(=O)[O-] 104735051 573229420 /nfs/dbraw/zinc/22/94/20/573229420.db2.gz FKPCFDDNKRYTPF-FCJGRKLLSA-N -1 0 144.170 0.788 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2O[C@@H]2C1 104736908 573229429 /nfs/dbraw/zinc/22/94/29/573229429.db2.gz QEFYDLPFNRPJAQ-ZGQXEFDQSA-N -1 0 128.127 0.248 10 0 ACAERM CC[C@H]1C[C@@]1(O)C(=O)[O-] 104735159 573229720 /nfs/dbraw/zinc/22/97/20/573229720.db2.gz DORMLCIWHPVAOR-NJGYIYPDSA-N -1 0 130.143 0.232 10 0 ACAERM COC(=O)[C@H]1CCC=C[C@@H]1C(=O)[O-] 238322495 573234316 /nfs/dbraw/zinc/23/43/16/573234316.db2.gz IROJAMLEZXAGPN-BQBZGAKWSA-N -1 0 184.191 0.826 10 0 ACAERM CC1=NC[C@@H](CCC(=O)[O-])O1 258243620 573234357 /nfs/dbraw/zinc/23/43/57/573234357.db2.gz PVNMGYXFSDYIDT-ZCFIWIBFSA-N -1 0 157.169 0.668 10 0 ACAERM C[C@@H]1CN(C(=O)CC(=O)[O-])C[C@@H]1C 86017369 573234368 /nfs/dbraw/zinc/23/43/68/573234368.db2.gz QVZHPFUWNBIYGI-KNVOCYPGSA-N -1 0 185.223 0.576 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]2CCCN2C1=O 257977514 573234412 /nfs/dbraw/zinc/23/44/12/573234412.db2.gz JGFVLMSTSIKWPW-BQBZGAKWSA-N -1 0 183.207 0.472 10 0 ACAERM C[C@H](Cc1cnccn1)C(=O)[O-] 82851862 573234730 /nfs/dbraw/zinc/23/47/30/573234730.db2.gz FMRZJYYGMQYMKC-ZCFIWIBFSA-N -1 0 166.180 0.740 10 0 ACAERM C[C@H](Cc1ccn(C)n1)C(=O)[O-] 82853576 573234990 /nfs/dbraw/zinc/23/49/90/573234990.db2.gz IDTLPSBMPMWTLS-ZCFIWIBFSA-N -1 0 168.196 0.683 10 0 ACAERM C[C@H](Cc1ccnn1C)C(=O)[O-] 82853570 573235197 /nfs/dbraw/zinc/23/51/97/573235197.db2.gz CMRCBWYCPLBAEO-ZCFIWIBFSA-N -1 0 168.196 0.683 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)c1ccc[nH]1 259041603 573235228 /nfs/dbraw/zinc/23/52/28/573235228.db2.gz AXBAZWRQCIGCLY-RITPCOANSA-N -1 0 179.175 0.918 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)c1ccc[nH]1 259041600 573235236 /nfs/dbraw/zinc/23/52/36/573235236.db2.gz AXBAZWRQCIGCLY-PHDIDXHHSA-N -1 0 179.175 0.918 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)c1ccc[nH]1 259041605 573235320 /nfs/dbraw/zinc/23/53/20/573235320.db2.gz AXBAZWRQCIGCLY-WDSKDSINSA-N -1 0 179.175 0.918 10 0 ACAERM O=C([O-])[C@@H](O)Cn1ccc(C2CC2)n1 308528049 573235325 /nfs/dbraw/zinc/23/53/25/573235325.db2.gz PUEZKZASDCXZHE-QMMMGPOBSA-N -1 0 196.206 0.206 10 0 ACAERM CC1CC(n2c([O-])cc(=O)[nH]c2=O)C1 123885533 573234971 /nfs/dbraw/zinc/23/49/71/573234971.db2.gz CBXGXHFEVYLUQD-UHFFFAOYSA-N -1 0 196.206 0.253 10 0 ACAERM C[C@H](CN(C)Cc1ncno1)C(=O)[O-] 42704761 573235680 /nfs/dbraw/zinc/23/56/80/573235680.db2.gz GCOQFADWVBZZPS-ZCFIWIBFSA-N -1 0 199.210 0.222 10 0 ACAERM CCO[N-]C(=O)[C@@H](O)C1CCCC1 308316062 573235862 /nfs/dbraw/zinc/23/58/62/573235862.db2.gz WXQYDVMVRQOQQO-QMMMGPOBSA-N -1 0 187.239 0.605 10 0 ACAERM NCC(=O)c1ccc(O)c(C(=O)[O-])c1 115963567 573235895 /nfs/dbraw/zinc/23/58/95/573235895.db2.gz DJZRSPASHYGCDS-UHFFFAOYSA-N -1 0 195.174 0.232 10 0 ACAERM O=C([O-])[C@H](O)Cn1ccc(C2CC2)n1 308528047 573238931 /nfs/dbraw/zinc/23/89/31/573238931.db2.gz PUEZKZASDCXZHE-MRVPVSSYSA-N -1 0 196.206 0.206 10 0 ACAERM COC[C@H](C(=O)[O-])N1CC[C@H](F)C1 689936050 573239025 /nfs/dbraw/zinc/23/90/25/573239025.db2.gz ONWOCXABIHVIPZ-NKWVEPMBSA-N -1 0 191.202 0.130 10 0 ACAERM O=C(c1ccc[nH]1)[C@H]1C[C@H]1C(=O)[O-] 259041598 573239198 /nfs/dbraw/zinc/23/91/98/573239198.db2.gz AXBAZWRQCIGCLY-NTSWFWBYSA-N -1 0 179.175 0.918 10 0 ACAERM CCCCc1nnn(C)c1C(=O)[O-] 308324371 573240959 /nfs/dbraw/zinc/24/09/59/573240959.db2.gz DSYZLOWRSPTWMH-UHFFFAOYSA-N -1 0 183.211 0.856 10 0 ACAERM CC(=O)c1cnn(CCCC(=O)[O-])c1 308522109 573242608 /nfs/dbraw/zinc/24/26/08/573242608.db2.gz IDOFUNLBNYUSKY-UHFFFAOYSA-N -1 0 196.206 0.951 10 0 ACAERM Cc1ccnc([C@H]2C[C@@H]2C(=O)[O-])n1 259042866 573242643 /nfs/dbraw/zinc/24/26/43/573242643.db2.gz ILTZQBVSFCEKSL-BQBZGAKWSA-N -1 0 178.191 0.973 10 0 ACAERM CC[C@H](O)[C@](C)(Cl)C(=O)[O-] 238315806 573242796 /nfs/dbraw/zinc/24/27/96/573242796.db2.gz NEIHYAFUXDBJFT-NJGYIYPDSA-N -1 0 166.604 0.839 10 0 ACAERM NO[C@@H](CC(=O)[O-])C1CCC1 258607504 573242877 /nfs/dbraw/zinc/24/28/77/573242877.db2.gz VOVDLNJHINQTMJ-LURJTMIESA-N -1 0 159.185 0.520 10 0 ACAERM Cc1c[nH]c([C@H]2C[C@@H]2C(=O)[O-])n1 259044511 573242888 /nfs/dbraw/zinc/24/28/88/573242888.db2.gz IAVVGOGSSUOONS-WDSKDSINSA-N -1 0 166.180 0.906 10 0 ACAERM COC(C)(C)c1nc(N)c(C)c(=O)[nH]1 86071156 573243039 /nfs/dbraw/zinc/24/30/39/573243039.db2.gz VWYPBNHDLLNQHQ-UHFFFAOYSA-N -1 0 197.238 0.542 10 0 ACAERM COC(C)(C)c1nc(C)cc(=O)[nH]1 86071188 573243254 /nfs/dbraw/zinc/24/32/54/573243254.db2.gz ZKDFKSFUNUHUIK-UHFFFAOYSA-N -1 0 182.223 0.960 10 0 ACAERM CCc1c(OC)noc1C(=O)[O-] 258607493 573243384 /nfs/dbraw/zinc/24/33/84/573243384.db2.gz VOPCMOFALMYLJK-UHFFFAOYSA-N -1 0 171.152 0.944 10 0 ACAERM CN(C)c1cccc(CO)c1C(=O)[O-] 238315802 573243390 /nfs/dbraw/zinc/24/33/90/573243390.db2.gz BYJNCRMYCQCSDQ-UHFFFAOYSA-N -1 0 195.218 0.943 10 0 ACAERM Cc1ccnc([C@H]2C[C@H]2C(=O)[O-])n1 259042869 573243410 /nfs/dbraw/zinc/24/34/10/573243410.db2.gz ILTZQBVSFCEKSL-NKWVEPMBSA-N -1 0 178.191 0.973 10 0 ACAERM CCNC(=O)Cc1occc1C(=O)[O-] 308529178 573243418 /nfs/dbraw/zinc/24/34/18/573243418.db2.gz BVOQCOTWEPCGAS-UHFFFAOYSA-N -1 0 197.190 0.656 10 0 ACAERM CN(CCCC(=O)[O-])Cc1ncon1 42717123 573243713 /nfs/dbraw/zinc/24/37/13/573243713.db2.gz YZVBFUKPKFOSHS-UHFFFAOYSA-N -1 0 199.210 0.366 10 0 ACAERM Cc1c[nH]c([C@@H]2C[C@H]2C(=O)[O-])n1 259044506 573243744 /nfs/dbraw/zinc/24/37/44/573243744.db2.gz IAVVGOGSSUOONS-PHDIDXHHSA-N -1 0 166.180 0.906 10 0 ACAERM Cc1c[nH]c([C@@H]2C[C@@H]2C(=O)[O-])n1 259044509 573243819 /nfs/dbraw/zinc/24/38/19/573243819.db2.gz IAVVGOGSSUOONS-RITPCOANSA-N -1 0 166.180 0.906 10 0 ACAERM O=C([O-])Cc1cc(F)cc(CO)c1 116078896 573245451 /nfs/dbraw/zinc/24/54/51/573245451.db2.gz DBRPGNJRMHUEAZ-UHFFFAOYSA-N -1 0 184.166 0.945 10 0 ACAERM CCc1cncn1CC(=O)[O-] 258608832 573245527 /nfs/dbraw/zinc/24/55/27/573245527.db2.gz OZYOOAWVMDKSRR-UHFFFAOYSA-N -1 0 154.169 0.530 10 0 ACAERM CN(CCCC(=O)[O-])Cc1ncno1 42716687 573246068 /nfs/dbraw/zinc/24/60/68/573246068.db2.gz DKLXBVPRVNTKQZ-UHFFFAOYSA-N -1 0 199.210 0.366 10 0 ACAERM NCC(=O)c1cc([O-])ccc1C=O 257977338 573245684 /nfs/dbraw/zinc/24/56/84/573245684.db2.gz JDFASUFVPHTXPF-UHFFFAOYSA-N -1 0 179.175 0.346 10 0 ACAERM Cc1ccnc([C@@H]2C[C@H]2C(=O)[O-])n1 259042871 573245709 /nfs/dbraw/zinc/24/57/09/573245709.db2.gz ILTZQBVSFCEKSL-RNFRBKRXSA-N -1 0 178.191 0.973 10 0 ACAERM Cc1c[nH]c([C@H]2C[C@H]2C(=O)[O-])n1 259044504 573245908 /nfs/dbraw/zinc/24/59/08/573245908.db2.gz IAVVGOGSSUOONS-NTSWFWBYSA-N -1 0 166.180 0.906 10 0 ACAERM O=C([O-])C[C@@H](F)[C@@H]1CCOC1 258609556 573246833 /nfs/dbraw/zinc/24/68/33/573246833.db2.gz VSEOPUVZKCKOEV-PHDIDXHHSA-N -1 0 162.160 0.836 10 0 ACAERM CN1C(=O)CC(C)(CC(=O)[O-])CC1=O 238317350 573246867 /nfs/dbraw/zinc/24/68/67/573246867.db2.gz SDLDEBWGMKOAOB-UHFFFAOYSA-N -1 0 199.206 0.246 10 0 ACAERM O=C([O-])C[C@H](F)[C@@H]1CCOC1 258609559 573246948 /nfs/dbraw/zinc/24/69/48/573246948.db2.gz VSEOPUVZKCKOEV-RITPCOANSA-N -1 0 162.160 0.836 10 0 ACAERM O=C([O-])C[C@@H]1SCCOC1=O 197241963 573246959 /nfs/dbraw/zinc/24/69/59/573246959.db2.gz QJNKTWXKLUTIKN-BYPYZUCNSA-N -1 0 176.193 0.120 10 0 ACAERM COC(=O)[C@@]1(C(=O)[O-])CC12CCC2 116168953 573249261 /nfs/dbraw/zinc/24/92/61/573249261.db2.gz SWEOSVRBADSQPS-VIFPVBQESA-N -1 0 184.191 0.804 10 0 ACAERM O=C([O-])C[C@@H](F)[C@H]1CCOC1 258609555 573249337 /nfs/dbraw/zinc/24/93/37/573249337.db2.gz VSEOPUVZKCKOEV-NTSWFWBYSA-N -1 0 162.160 0.836 10 0 ACAERM CN1C(=O)C(C)(C)C[C@@]1(C)C(=O)[O-] 238316739 573249398 /nfs/dbraw/zinc/24/93/98/573249398.db2.gz YKCKRNSBCJRVQR-VIFPVBQESA-N -1 0 185.223 0.718 10 0 ACAERM N#C[N-]C(=O)CNc1ccccc1 86075664 573249401 /nfs/dbraw/zinc/24/94/01/573249401.db2.gz WVORWYUJVKFSAK-UHFFFAOYSA-N -1 0 175.191 0.696 10 0 ACAERM O=C([O-])/C=C/C1(c2cc[nH]c2)COC1 259392852 573249739 /nfs/dbraw/zinc/24/97/39/573249739.db2.gz WYJZARJIZDGOFA-HNQUOIGGSA-N -1 0 193.202 0.924 10 0 ACAERM Cn1ncc(F)c1C(=O)[O-] 116162921 573250947 /nfs/dbraw/zinc/25/09/47/573250947.db2.gz PJXOMUYZEYLCIC-UHFFFAOYSA-N -1 0 144.105 0.257 10 0 ACAERM N#C[N-]C(=O)[C@@H]1Cc2ccccc2N1 86076011 573250955 /nfs/dbraw/zinc/25/09/55/573250955.db2.gz NBNOTUZGYWJMQJ-VIFPVBQESA-N -1 0 187.202 0.620 10 0 ACAERM CC(C)c1nccn1C[C@H](O)C(=O)[O-] 308529848 573251537 /nfs/dbraw/zinc/25/15/37/573251537.db2.gz QHHVLCHNEXNQIN-ZETCQYMHSA-N -1 0 198.222 0.452 10 0 ACAERM C[C@@H]1O[C@H](C)[C@H](C(=O)[N-]C#N)[C@@H]1C 86077127 573253740 /nfs/dbraw/zinc/25/37/40/573253740.db2.gz NEWQOKBFEVXWBA-ULAWRXDQSA-N -1 0 182.223 0.643 10 0 ACAERM COc1ccccc1CC(=O)[N-]C#N 86077675 573253760 /nfs/dbraw/zinc/25/37/60/573253760.db2.gz LHBJBUKMZDQEIM-UHFFFAOYSA-N -1 0 190.202 0.835 10 0 ACAERM CN1C(=O)CC[C@@]12C[C@H]2C(=O)[O-] 238317901 573253779 /nfs/dbraw/zinc/25/37/79/573253779.db2.gz NOCLMXOELHOXBB-XNCJUZBTSA-N -1 0 169.180 0.082 10 0 ACAERM CC[C@H](C)C(=O)[N-]C#N 86077547 573253831 /nfs/dbraw/zinc/25/38/31/573253831.db2.gz OWNLMVRCCQFYNZ-YFKPBYRVSA-N -1 0 126.159 0.630 10 0 ACAERM Cc1ccccc1OCC(=O)[N-]C#N 86077289 573253846 /nfs/dbraw/zinc/25/38/46/573253846.db2.gz COFKCCXDPKUMOW-UHFFFAOYSA-N -1 0 190.202 0.971 10 0 ACAERM N#C[N-]C(=O)Cc1ccsc1 86077574 573253878 /nfs/dbraw/zinc/25/38/78/573253878.db2.gz RNGODLDPMWQYJD-UHFFFAOYSA-N -1 0 166.205 0.888 10 0 ACAERM Cc1noc(C)c1CCC(=O)[N-]C#N 86076957 573255439 /nfs/dbraw/zinc/25/54/39/573255439.db2.gz KUUBADBLMQUXFQ-UHFFFAOYSA-N -1 0 193.206 0.821 10 0 ACAERM O=C([O-])[C@H]1COCc2ccnn21 258613475 573255522 /nfs/dbraw/zinc/25/55/22/573255522.db2.gz WAQKQCDFYSXRLR-ZCFIWIBFSA-N -1 0 168.152 0.039 10 0 ACAERM CCN1C(=O)OCC[C@@H]1CC(=O)[O-] 259394876 573255547 /nfs/dbraw/zinc/25/55/47/573255547.db2.gz RAJGFUIKMPHLBD-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM N#C[N-]C(=O)Cc1cccc(O)c1 86077502 573255568 /nfs/dbraw/zinc/25/55/68/573255568.db2.gz NPRBHGGKKBBTHO-UHFFFAOYSA-N -1 0 176.175 0.532 10 0 ACAERM C[C@@H]1CN(CCC(=O)[O-])C(=O)N1C 259395312 573255575 /nfs/dbraw/zinc/25/55/75/573255575.db2.gz KBIRUWPDCAWZAO-ZCFIWIBFSA-N -1 0 186.211 0.217 10 0 ACAERM COc1ccc(CC(=O)[N-]C#N)cc1 86076947 573255587 /nfs/dbraw/zinc/25/55/87/573255587.db2.gz QXFNPXLQFLQJNX-UHFFFAOYSA-N -1 0 190.202 0.835 10 0 ACAERM CO[C@@H](C)Cc1ncc(C(=O)[O-])cn1 129185467 573255609 /nfs/dbraw/zinc/25/56/09/573255609.db2.gz XDKRLCYJKZIHIF-LURJTMIESA-N -1 0 196.206 0.752 10 0 ACAERM CN1C(=O)CC[C@]12C[C@H]2C(=O)[O-] 238318069 573255631 /nfs/dbraw/zinc/25/56/31/573255631.db2.gz NOCLMXOELHOXBB-YLWLKBPMSA-N -1 0 169.180 0.082 10 0 ACAERM CCc1cc(C(=O)[O-])nn1C(N)=O 238318894 573255648 /nfs/dbraw/zinc/25/56/48/573255648.db2.gz IZWMIOAWEBXYHH-UHFFFAOYSA-N -1 0 183.167 0.071 10 0 ACAERM C[C@H]1C[C@@H]1C(=O)[N-]C#N 86076724 573255733 /nfs/dbraw/zinc/25/57/33/573255733.db2.gz LIGWGNYOUXOGBY-WHFBIAKZSA-N -1 0 124.143 0.240 10 0 ACAERM COc1ccc([O-])c(C(=O)NC#N)c1 86077060 573255779 /nfs/dbraw/zinc/25/57/79/573255779.db2.gz HWPNOFZFVREBHP-UHFFFAOYSA-N -1 0 192.174 0.612 10 0 ACAERM CO[C@@H](C(=O)[N-]C#N)c1ccccc1 86077001 573255792 /nfs/dbraw/zinc/25/57/92/573255792.db2.gz UKDKZURLFMLRFK-SECBINFHSA-N -1 0 190.202 0.971 10 0 ACAERM CC1(C[C@H](NC=O)C(=O)[O-])CCC1 308328498 573256232 /nfs/dbraw/zinc/25/62/32/573256232.db2.gz IRDAMWLEAQLAAY-ZETCQYMHSA-N -1 0 185.223 0.766 10 0 ACAERM N#C[N-]C(=O)COc1ccccc1F 86076785 573256291 /nfs/dbraw/zinc/25/62/91/573256291.db2.gz VIXXJEOCCNLTTH-UHFFFAOYSA-N -1 0 194.165 0.802 10 0 ACAERM C[C@H](O)c1ccc([C@H](O)C(=O)[O-])cc1 257981528 573256294 /nfs/dbraw/zinc/25/62/94/573256294.db2.gz DSZYJFIGQNLZOG-RCOVLWMOSA-N -1 0 196.202 0.858 10 0 ACAERM O=C([O-])C[C@H](CO)C1CCC1 258611288 573256318 /nfs/dbraw/zinc/25/63/18/573256318.db2.gz VWXJBKZIQHBXCB-SSDOTTSWSA-N -1 0 158.197 0.870 10 0 ACAERM Cc1cncc([C@H](O)C(=O)[O-])c1 116319165 573256944 /nfs/dbraw/zinc/25/69/44/573256944.db2.gz JPRMFMAJQKFEDJ-ZETCQYMHSA-N -1 0 167.164 0.508 10 0 ACAERM O=Cc1nc2c(c(=O)[n-]1)CCCC2 257981476 573257018 /nfs/dbraw/zinc/25/70/18/573257018.db2.gz ZTIGLRAKRUZUEE-UHFFFAOYSA-N -1 0 178.191 0.874 10 0 ACAERM Cc1nc(N(C)C)[n-]c(=O)c1Cl 238319419 573257021 /nfs/dbraw/zinc/25/70/21/573257021.db2.gz SCYFCJCVZLKEPQ-UHFFFAOYSA-N -1 0 187.630 0.798 10 0 ACAERM C[C@@H](O)c1ccc([C@@H](O)C(=O)[O-])cc1 257981515 573257076 /nfs/dbraw/zinc/25/70/76/573257076.db2.gz DSZYJFIGQNLZOG-HZGVNTEJSA-N -1 0 196.202 0.858 10 0 ACAERM N#C[N-]C(=O)CC(F)(F)F 86085141 573257111 /nfs/dbraw/zinc/25/71/11/573257111.db2.gz GPXMFFWNAFDVDX-UHFFFAOYSA-N -1 0 152.075 0.536 10 0 ACAERM Cc1ccc(OCC(=O)[N-]C#N)cc1 86085161 573257118 /nfs/dbraw/zinc/25/71/18/573257118.db2.gz ZRHXEIDKELIYIU-UHFFFAOYSA-N -1 0 190.202 0.971 10 0 ACAERM C=CC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087199 573257181 /nfs/dbraw/zinc/25/71/81/573257181.db2.gz FAOVKNGPNFAVJI-RQJHMYQMSA-N -1 0 181.191 0.318 10 0 ACAERM N#C[N-]C(=O)[C@@H]1CCCS1 86085137 573257238 /nfs/dbraw/zinc/25/72/38/573257238.db2.gz GFFYYUNZZBYJCT-YFKPBYRVSA-N -1 0 156.210 0.479 10 0 ACAERM N#C[N-]C(=O)/C=C/c1cccnc1 86085183 573257757 /nfs/dbraw/zinc/25/77/57/573257757.db2.gz ZPLXTHVOCSTTLO-ONEGZZNKSA-N -1 0 173.175 0.692 10 0 ACAERM CCNC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087896 573257784 /nfs/dbraw/zinc/25/77/84/573257784.db2.gz HTQQMVXBLCCLLH-RQJHMYQMSA-N -1 0 198.222 0.335 10 0 ACAERM CN1C(=O)Cc2cc(C(=O)[O-])cnc21 238319433 573257868 /nfs/dbraw/zinc/25/78/68/573257868.db2.gz LTDHYOQJONQDEM-UHFFFAOYSA-N -1 0 192.174 0.299 10 0 ACAERM C[C@@H](O)c1ccc([C@H](O)C(=O)[O-])cc1 257981523 573257912 /nfs/dbraw/zinc/25/79/12/573257912.db2.gz DSZYJFIGQNLZOG-MUWHJKNJSA-N -1 0 196.202 0.858 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@@H](N2CCOC2=O)C1 86087279 573257985 /nfs/dbraw/zinc/25/79/85/573257985.db2.gz TUHRZTDHHUPNCN-RNFRBKRXSA-N -1 0 197.190 0.468 10 0 ACAERM O=C([O-])[C@H]1C=C[C@@H](n2cnnc2)C1 86087477 573258009 /nfs/dbraw/zinc/25/80/09/573258009.db2.gz NXFTUZKLNOXDKY-NKWVEPMBSA-N -1 0 179.179 0.480 10 0 ACAERM CCC(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1 86087222 573258022 /nfs/dbraw/zinc/25/80/22/573258022.db2.gz IMKBOQOQOPEGDA-BQBZGAKWSA-N -1 0 183.207 0.542 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@@H](n2cnnc2)C1 86087475 573258026 /nfs/dbraw/zinc/25/80/26/573258026.db2.gz NXFTUZKLNOXDKY-RNFRBKRXSA-N -1 0 179.179 0.480 10 0 ACAERM O=C([O-])[C@H]1C=C[C@@H](N2CCNC2=O)C1 86087277 573258055 /nfs/dbraw/zinc/25/80/55/573258055.db2.gz BENWHFBUSJQDQK-NKWVEPMBSA-N -1 0 196.206 0.041 10 0 ACAERM COc1nn2c(=O)cc(C)nc2[n-]1 642884511 573259835 /nfs/dbraw/zinc/25/98/35/573259835.db2.gz KKDCHCSLZCHAMR-UHFFFAOYSA-N -1 0 180.167 0.147 10 0 ACAERM C[C@@H](NC(=O)C(C)(C)C)C(=O)[N-]C#N 86085118 573259876 /nfs/dbraw/zinc/25/98/76/573259876.db2.gz FIRJFRJNAJHVDB-ZCFIWIBFSA-N -1 0 197.238 0.134 10 0 ACAERM CCNC(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1 86087900 573259989 /nfs/dbraw/zinc/25/99/89/573259989.db2.gz HTQQMVXBLCCLLH-BQBZGAKWSA-N -1 0 198.222 0.335 10 0 ACAERM O=C([O-])[C@H]1C=C[C@H](N2CCNC2=O)C1 86087276 573261003 /nfs/dbraw/zinc/26/10/03/573261003.db2.gz BENWHFBUSJQDQK-BQBZGAKWSA-N -1 0 196.206 0.041 10 0 ACAERM O=C(N[C@H]1C=C[C@@H](C(=O)[O-])C1)C1CC1 86087486 573261073 /nfs/dbraw/zinc/26/10/73/573261073.db2.gz GIGSDQKAFMLQQR-SFYZADRCSA-N -1 0 195.218 0.542 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc2c1OCO2 230514123 573261161 /nfs/dbraw/zinc/26/11/61/573261161.db2.gz GYQUDXGDTSAZSP-ZETCQYMHSA-N -1 0 196.158 0.533 10 0 ACAERM CCn1nc2c(c1C(=O)[O-])CNC2 257983179 573261369 /nfs/dbraw/zinc/26/13/69/573261369.db2.gz ZZABLGKOURKCAA-UHFFFAOYSA-N -1 0 181.195 0.204 10 0 ACAERM Cn1c(C(=O)[O-])cnc1F 257983465 573261467 /nfs/dbraw/zinc/26/14/67/573261467.db2.gz BECPGWMNOAVVTL-UHFFFAOYSA-N -1 0 144.105 0.257 10 0 ACAERM CCOC[C@@H](F)CC(=O)[O-] 257986563 573269193 /nfs/dbraw/zinc/26/91/93/573269193.db2.gz BJKFGZIJIUKVSI-YFKPBYRVSA-N -1 0 150.149 0.836 10 0 ACAERM COC(=O)c1nccc(C)c1C(=O)[O-] 142433472 573269206 /nfs/dbraw/zinc/26/92/06/573269206.db2.gz TYWMYOWKGPLASN-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM Cc1cc(CN/C=C/C(=O)[O-])no1 235751343 573269239 /nfs/dbraw/zinc/26/92/39/573269239.db2.gz RCIUYJCVTIIKIP-NSCUHMNNSA-N -1 0 182.179 0.671 10 0 ACAERM Cc1cc(CN/C=C/C(=O)[O-])on1 235751377 573269268 /nfs/dbraw/zinc/26/92/68/573269268.db2.gz VNBCCAIRLJDJGO-NSCUHMNNSA-N -1 0 182.179 0.671 10 0 ACAERM Cc1nc([C@](C)(O)CC(=O)[O-])oc1C 74236436 573269270 /nfs/dbraw/zinc/26/92/70/573269270.db2.gz WGNRWCKWSMWQDG-SECBINFHSA-N -1 0 199.206 0.974 10 0 ACAERM COC(=O)[C@@H]1CC=C[C@@H](C(=O)[O-])C1 238330192 573270208 /nfs/dbraw/zinc/27/02/08/573270208.db2.gz OCGKQTNFYXKFFM-RNFRBKRXSA-N -1 0 184.191 0.826 10 0 ACAERM CCC[C@H]1CN=C(C(=O)[O-])O1 258272765 573270434 /nfs/dbraw/zinc/27/04/34/573270434.db2.gz RBSQBMOWXOFUHF-YFKPBYRVSA-N -1 0 157.169 0.668 10 0 ACAERM C[C@@H]1C(=O)CC(=O)[C@@H](C)C1C(=O)[O-] 105595687 573270713 /nfs/dbraw/zinc/27/07/13/573270713.db2.gz ADJIAFQSXRCQQH-RFZPGFLSSA-N -1 0 184.191 0.501 10 0 ACAERM CN1CC2(C[C@@H](CC(=O)[O-])CCO2)C1 74236025 573270728 /nfs/dbraw/zinc/27/07/28/573270728.db2.gz LFEVDWFUMCGCPW-MRVPVSSYSA-N -1 0 199.250 0.572 10 0 ACAERM CNc1cc(OC)cc(C(=O)[O-])n1 238330021 573270953 /nfs/dbraw/zinc/27/09/53/573270953.db2.gz CUBXDGKEMUNIHL-UHFFFAOYSA-N -1 0 182.179 0.830 10 0 ACAERM COC[C@@H]1CC(C(=O)[O-])=C(C)O1 238329879 573272878 /nfs/dbraw/zinc/27/28/78/573272878.db2.gz OJHSVCMZSYJEKU-LURJTMIESA-N -1 0 172.180 0.780 10 0 ACAERM O=C([O-])Cn1cc(-c2ccco2)nn1 258617120 573273110 /nfs/dbraw/zinc/27/31/10/573273110.db2.gz PUFHPPBHLYOFER-UHFFFAOYSA-N -1 0 193.162 0.623 10 0 ACAERM CC(C)[C@H](CO)[N-]C(=O)C(F)(F)F 86129001 573273302 /nfs/dbraw/zinc/27/33/02/573273302.db2.gz FQZWCAOSJGKODD-YFKPBYRVSA-N -1 0 199.172 0.682 10 0 ACAERM Cc1nc(C2(C(=O)[O-])COC2)cn1C 74242474 573275440 /nfs/dbraw/zinc/27/54/40/573275440.db2.gz DBEDIYMZBJVHKE-UHFFFAOYSA-N -1 0 196.206 0.081 10 0 ACAERM Cc1cc(CC(=O)CCC(=O)[O-])[nH]n1 74242620 573275460 /nfs/dbraw/zinc/27/54/60/573275460.db2.gz UKGUSTAMMOMERA-UHFFFAOYSA-N -1 0 196.206 0.695 10 0 ACAERM CC[C@@H]1COc2noc(C(=O)[O-])c2N1 74238596 573275806 /nfs/dbraw/zinc/27/58/06/573275806.db2.gz GMUMOWDMPWNKEE-SCSAIBSYSA-N -1 0 198.178 0.956 10 0 ACAERM CNC(=O)[C@H]1C[C@@H](CC(=O)[O-])C1(C)C 238331221 573275807 /nfs/dbraw/zinc/27/58/07/573275807.db2.gz WURQBBLWKUAALD-NKWVEPMBSA-N -1 0 199.250 0.869 10 0 ACAERM O=C1CN=C2C=CC=C([O-])N12 258617405 573275809 /nfs/dbraw/zinc/27/58/09/573275809.db2.gz WLYNEJBCGBFMNS-UHFFFAOYSA-N -1 0 150.137 0.746 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1N1CCNC1=O 82919553 573275846 /nfs/dbraw/zinc/27/58/46/573275846.db2.gz QPKGWLOSLXITII-RQJHMYQMSA-N -1 0 198.222 0.265 10 0 ACAERM C/C=C/C(=O)N[C@H]1CCC[C@@H]1C(=O)[O-] 82918543 573275947 /nfs/dbraw/zinc/27/59/47/573275947.db2.gz KOUPTGWOYTVBAQ-POSAZWSLSA-N -1 0 197.234 0.932 10 0 ACAERM COC(=O)c1cnc(F)c([O-])c1 238331312 573275993 /nfs/dbraw/zinc/27/59/93/573275993.db2.gz FHODCQFDDBMULM-UHFFFAOYSA-N -1 0 171.127 0.713 10 0 ACAERM CC(C)Cc1[nH]c(=O)ncc1C(=O)[O-] 74242671 573275997 /nfs/dbraw/zinc/27/59/97/573275997.db2.gz ZLWSVVPKUHWZKA-UHFFFAOYSA-N -1 0 196.206 0.667 10 0 ACAERM O=C([O-])Cc1ncc([C@H]2CCOC2)o1 257990273 573276015 /nfs/dbraw/zinc/27/60/15/573276015.db2.gz FGOHQRXLVBATCT-LURJTMIESA-N -1 0 197.190 0.806 10 0 ACAERM CC(C)c1cc(=O)n(CCO)[n-]1 116396516 573276048 /nfs/dbraw/zinc/27/60/48/573276048.db2.gz MATJHXIKJYRRPX-UHFFFAOYSA-N -1 0 170.212 0.704 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H](c2ccon2)N1 74242553 573276096 /nfs/dbraw/zinc/27/60/96/573276096.db2.gz LNXHMRZOYDJUBV-POYBYMJQSA-N -1 0 196.206 0.942 10 0 ACAERM Cc1cc(O)cc(C(=O)C(=O)[O-])c1 257990836 573276146 /nfs/dbraw/zinc/27/61/46/573276146.db2.gz KQJQMYDBFUAPLS-UHFFFAOYSA-N -1 0 180.159 0.968 10 0 ACAERM CCC[C@@](O)(C(=O)[O-])[C@@H]1CCOC1 212559441 573276150 /nfs/dbraw/zinc/27/61/50/573276150.db2.gz AAKIOROYQDNRKR-APPZFPTMSA-N -1 0 188.223 0.639 10 0 ACAERM CCC(=O)N[C@@H]1CCC[C@H]1C(=O)[O-] 82918442 573276164 /nfs/dbraw/zinc/27/61/64/573276164.db2.gz QLBMJKAMIJJWQJ-RNFRBKRXSA-N -1 0 185.223 0.766 10 0 ACAERM COC(=O)[C@@H]1CC=C[C@H](C(=O)[O-])C1 238330564 573277248 /nfs/dbraw/zinc/27/72/48/573277248.db2.gz OCGKQTNFYXKFFM-NKWVEPMBSA-N -1 0 184.191 0.826 10 0 ACAERM C=CC(=O)N[C@@H]1CCC[C@@H]1C(=O)[O-] 82918638 573279153 /nfs/dbraw/zinc/27/91/53/573279153.db2.gz REIVIJWTORCQDM-NKWVEPMBSA-N -1 0 183.207 0.542 10 0 ACAERM Cc1nn(C)cc1[C@@](C)(O)CC(=O)[O-] 74238443 573279162 /nfs/dbraw/zinc/27/91/62/573279162.db2.gz VINSPICBNPBSPW-VIFPVBQESA-N -1 0 198.222 0.411 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H](c2ccon2)N1 74242558 573279183 /nfs/dbraw/zinc/27/91/83/573279183.db2.gz LNXHMRZOYDJUBV-SVRRBLITSA-N -1 0 196.206 0.942 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]1N1CCNC1=O 82919550 573279184 /nfs/dbraw/zinc/27/91/84/573279184.db2.gz QPKGWLOSLXITII-NKWVEPMBSA-N -1 0 198.222 0.265 10 0 ACAERM Cc1c([C@@](C)(O)CC(=O)[O-])cnn1C 74238446 573279322 /nfs/dbraw/zinc/27/93/22/573279322.db2.gz LFODZVQFDDLNGJ-VIFPVBQESA-N -1 0 198.222 0.411 10 0 ACAERM O=C([O-])Cc1ncnc2c1CSC2 74242282 573279367 /nfs/dbraw/zinc/27/93/67/573279367.db2.gz HDQJQZGEJSYBRM-UHFFFAOYSA-N -1 0 196.231 0.851 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H](c2cnco2)N1 74242561 573279415 /nfs/dbraw/zinc/27/94/15/573279415.db2.gz XJQRDIQDBFTLKA-RNFRBKRXSA-N -1 0 196.206 0.942 10 0 ACAERM Cc1cc(=O)n([C@@H]2CCC[C@@H]2O)[n-]1 116397313 573279427 /nfs/dbraw/zinc/27/94/27/573279427.db2.gz KZPKHMJQKHXVEX-SFYZADRCSA-N -1 0 182.223 0.983 10 0 ACAERM Cc1cc(=O)n([C@@H]2CCC[C@H]2O)[n-]1 116397321 573279449 /nfs/dbraw/zinc/27/94/49/573279449.db2.gz KZPKHMJQKHXVEX-HTQZYQBOSA-N -1 0 182.223 0.983 10 0 ACAERM CCC[C@@](O)(C(=O)[O-])[C@H]1CCOC1 212559568 573279488 /nfs/dbraw/zinc/27/94/88/573279488.db2.gz AAKIOROYQDNRKR-CBAPKCEASA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H](c2cnco2)N1 74242559 573279521 /nfs/dbraw/zinc/27/95/21/573279521.db2.gz XJQRDIQDBFTLKA-NKWVEPMBSA-N -1 0 196.206 0.942 10 0 ACAERM Cc1oc2nnc(CC(=O)[O-])n2c1C 74245412 573280810 /nfs/dbraw/zinc/28/08/10/573280810.db2.gz NVSPPSNLNOQIHC-UHFFFAOYSA-N -1 0 195.178 0.566 10 0 ACAERM O=C([O-])Cc1noc(-c2ncco2)n1 74245549 573280942 /nfs/dbraw/zinc/28/09/42/573280942.db2.gz BDWFOVVPWTYDQS-UHFFFAOYSA-N -1 0 195.134 0.352 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])[C@H]1c1nc[nH]n1 82923688 573280965 /nfs/dbraw/zinc/28/09/65/573280965.db2.gz GCPIPRCRZXAEJO-CRCLSJGQSA-N -1 0 181.195 0.629 10 0 ACAERM CO[C@@H]1C[C@@H](C(=O)[O-])[C@@H](OC)O1 238331913 573281006 /nfs/dbraw/zinc/28/10/06/573281006.db2.gz WXPJWEUIUGPEQK-VPLCAKHXSA-N -1 0 176.168 0.053 10 0 ACAERM Cc1cnc2n1C(=O)C(CC(=O)[O-])N2 74245410 573281063 /nfs/dbraw/zinc/28/10/63/573281063.db2.gz KVMILXBHFARGPH-UHFFFAOYSA-N -1 0 195.178 0.304 10 0 ACAERM CCc1cc(=O)n(CCO)[n-]1 116396525 573281124 /nfs/dbraw/zinc/28/11/24/573281124.db2.gz IZGKANZKQFXZAE-UHFFFAOYSA-N -1 0 156.185 0.143 10 0 ACAERM CC1(C)[C@H](C(=O)[O-])[C@H]1c1nc[nH]n1 82923690 573281161 /nfs/dbraw/zinc/28/11/61/573281161.db2.gz GCPIPRCRZXAEJO-WHFBIAKZSA-N -1 0 181.195 0.629 10 0 ACAERM Cn1ncnc1[C@H]1[C@@H](C(=O)[O-])C1(C)C 82923715 573281208 /nfs/dbraw/zinc/28/12/08/573281208.db2.gz YANFUWTZCPGSBB-RITPCOANSA-N -1 0 195.222 0.639 10 0 ACAERM Cc1cnc([C@H]2CC[C@@H](C(=O)[O-])N2)o1 74242754 573281230 /nfs/dbraw/zinc/28/12/30/573281230.db2.gz CEHIXDOERBJSPI-RQJHMYQMSA-N -1 0 196.206 0.861 10 0 ACAERM Cn1cnnc1[C@@H]1[C@@H](C(=O)[O-])C1(C)C 82923694 573281237 /nfs/dbraw/zinc/28/12/37/573281237.db2.gz PTGCSPWVYKYVCN-WDSKDSINSA-N -1 0 195.222 0.639 10 0 ACAERM Cn1nccc1CN/C=C/C(=O)[O-] 236081148 573281279 /nfs/dbraw/zinc/28/12/79/573281279.db2.gz QFWOLGHHYLEFQH-ONEGZZNKSA-N -1 0 181.195 0.108 10 0 ACAERM CNC(=O)N[C@H]1CCC[C@H]1C(=O)[O-] 82919852 573281563 /nfs/dbraw/zinc/28/15/63/573281563.db2.gz ZREZTVHQFUBSSF-RITPCOANSA-N -1 0 186.211 0.169 10 0 ACAERM O=C([O-])Cc1cc(N2CCCC2)no1 74242780 573281661 /nfs/dbraw/zinc/28/16/61/573281661.db2.gz JXUJXGICKKBQHX-UHFFFAOYSA-N -1 0 196.206 0.902 10 0 ACAERM Nc1onc(-c2ncco2)c1C(=O)[O-] 74245568 573281676 /nfs/dbraw/zinc/28/16/76/573281676.db2.gz GZNROGOXEDXHIY-UHFFFAOYSA-N -1 0 195.134 0.610 10 0 ACAERM COCc1cnoc1C(=O)[O-] 258490309 573281890 /nfs/dbraw/zinc/28/18/90/573281890.db2.gz JXZHPIWUSHEZFJ-UHFFFAOYSA-N -1 0 157.125 0.519 10 0 ACAERM Cn1cnnc1[C@H]1[C@H](C(=O)[O-])C1(C)C 82923693 573281891 /nfs/dbraw/zinc/28/18/91/573281891.db2.gz PTGCSPWVYKYVCN-PHDIDXHHSA-N -1 0 195.222 0.639 10 0 ACAERM Cn1nnc2c1C[C@H](CC(=O)[O-])CC2 74244806 573281893 /nfs/dbraw/zinc/28/18/93/573281893.db2.gz WTUUHHVYVVGZGA-ZCFIWIBFSA-N -1 0 195.222 0.395 10 0 ACAERM CN1Cc2ncn(CCC(=O)[O-])c2C1 74244704 573282020 /nfs/dbraw/zinc/28/20/20/573282020.db2.gz RPFFGYRLLZUPIH-UHFFFAOYSA-N -1 0 195.222 0.303 10 0 ACAERM CC(C)(C)[C@H](CC(=O)[O-])NC=O 129401257 573283682 /nfs/dbraw/zinc/28/36/82/573283682.db2.gz UJLGGXBKSBMPNI-LURJTMIESA-N -1 0 173.212 0.622 10 0 ACAERM CCCC(=O)Cn1[n-]c(=O)ccc1=O 50184712 573283718 /nfs/dbraw/zinc/28/37/18/573283718.db2.gz CTSNVUJXZOLDOH-UHFFFAOYSA-N -1 0 196.206 0.318 10 0 ACAERM O=C([O-])Cc1nc(-c2ncco2)no1 74245536 573283725 /nfs/dbraw/zinc/28/37/25/573283725.db2.gz CUMWHCOCDLEVIQ-UHFFFAOYSA-N -1 0 195.134 0.352 10 0 ACAERM Cn1nnc2c1C[C@@H](CC(=O)[O-])CC2 74244804 573283893 /nfs/dbraw/zinc/28/38/93/573283893.db2.gz WTUUHHVYVVGZGA-LURJTMIESA-N -1 0 195.222 0.395 10 0 ACAERM CN1CC(CC(=O)[O-])CN(C)C1=O 259069642 573283963 /nfs/dbraw/zinc/28/39/63/573283963.db2.gz BPYSRMUSQRGQNP-UHFFFAOYSA-N -1 0 186.211 0.075 10 0 ACAERM Cn1ncnc1[C@@H]1[C@H](C(=O)[O-])C1(C)C 82923712 573283991 /nfs/dbraw/zinc/28/39/91/573283991.db2.gz YANFUWTZCPGSBB-NTSWFWBYSA-N -1 0 195.222 0.639 10 0 ACAERM Cc1cnc([C@H]2CC[C@H](C(=O)[O-])N2)o1 74242751 573283999 /nfs/dbraw/zinc/28/39/99/573283999.db2.gz CEHIXDOERBJSPI-RNFRBKRXSA-N -1 0 196.206 0.861 10 0 ACAERM COCc1ncc(Cl)c(=O)[n-]1 238332892 573284052 /nfs/dbraw/zinc/28/40/52/573284052.db2.gz SMROVUTXDHXJPL-UHFFFAOYSA-N -1 0 174.587 0.570 10 0 ACAERM CCc1c(CC(=O)[O-])nc2n1CCO2 74242769 573284058 /nfs/dbraw/zinc/28/40/58/573284058.db2.gz NTYAWHKQIXVPQQ-UHFFFAOYSA-N -1 0 196.206 0.465 10 0 ACAERM CC(C)(C)[C@@H](CC(=O)[O-])NC(N)=O 129404132 573284566 /nfs/dbraw/zinc/28/45/66/573284566.db2.gz DSHLZRANLNDVPZ-RXMQYKEDSA-N -1 0 188.227 0.544 10 0 ACAERM CNC(=O)N[C@@H]1CCC[C@H]1C(=O)[O-] 82919851 573284576 /nfs/dbraw/zinc/28/45/76/573284576.db2.gz ZREZTVHQFUBSSF-PHDIDXHHSA-N -1 0 186.211 0.169 10 0 ACAERM CC(C)(C)[C@H](CC(=O)[O-])NC(N)=O 129404324 573284590 /nfs/dbraw/zinc/28/45/90/573284590.db2.gz DSHLZRANLNDVPZ-YFKPBYRVSA-N -1 0 188.227 0.544 10 0 ACAERM COC(=O)[C@@H]1CCC=C[C@@H]1C(=O)[O-] 238331745 573284776 /nfs/dbraw/zinc/28/47/76/573284776.db2.gz IROJAMLEZXAGPN-NKWVEPMBSA-N -1 0 184.191 0.826 10 0 ACAERM CO[C@@H]1C[C@@H](O)CC[C@@H]1C(=O)[O-] 238333223 573284784 /nfs/dbraw/zinc/28/47/84/573284784.db2.gz PASRGBTZTMYVNP-LYFYHCNISA-N -1 0 174.196 0.247 10 0 ACAERM CC1=CN2C(=O)C(CC(=O)[O-])N=C2N1 74245409 573285031 /nfs/dbraw/zinc/28/50/31/573285031.db2.gz KEXQDPZXGISTPG-UHFFFAOYSA-N -1 0 195.178 0.304 10 0 ACAERM CCc1nnc2n1C[C@H](C(=O)[O-])CC2 74244950 573285046 /nfs/dbraw/zinc/28/50/46/573285046.db2.gz PCFKACYCBXIONJ-ZCFIWIBFSA-N -1 0 195.222 0.488 10 0 ACAERM Cc1cnc([C@@H]2CC[C@@H](C(=O)[O-])N2)o1 74242752 573285105 /nfs/dbraw/zinc/28/51/05/573285105.db2.gz CEHIXDOERBJSPI-BQBZGAKWSA-N -1 0 196.206 0.861 10 0 ACAERM COC(=O)[C@@H]1CCC=C[C@H]1C(=O)[O-] 238331760 573285121 /nfs/dbraw/zinc/28/51/21/573285121.db2.gz IROJAMLEZXAGPN-RNFRBKRXSA-N -1 0 184.191 0.826 10 0 ACAERM CC(C)[C@H](C(=O)[O-])c1cc(=O)[nH]cn1 74242785 573285192 /nfs/dbraw/zinc/28/51/92/573285192.db2.gz ISLDQJOUGQHPJI-QMMMGPOBSA-N -1 0 196.206 0.594 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H](c2cocn2)N1 74242779 573285209 /nfs/dbraw/zinc/28/52/09/573285209.db2.gz FLGQGVAIBOVAMG-RQJHMYQMSA-N -1 0 196.206 0.942 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H](c2cocn2)N1 74242778 573285397 /nfs/dbraw/zinc/28/53/97/573285397.db2.gz FLGQGVAIBOVAMG-BQBZGAKWSA-N -1 0 196.206 0.942 10 0 ACAERM O=C([O-])Cc1nc(-c2ccon2)no1 74245546 573285420 /nfs/dbraw/zinc/28/54/20/573285420.db2.gz CALNKWCDVSKPER-UHFFFAOYSA-N -1 0 195.134 0.352 10 0 ACAERM O=C([O-])C[C@H]1CC(=O)c2ocnc2C1 74245488 573285442 /nfs/dbraw/zinc/28/54/42/573285442.db2.gz ICEWCVXMLAAELV-RXMQYKEDSA-N -1 0 195.174 0.894 10 0 ACAERM O=C([O-])CCn1cnc2c1COCC2 74242701 573285480 /nfs/dbraw/zinc/28/54/80/573285480.db2.gz UDBYWQQLTMATFN-UHFFFAOYSA-N -1 0 196.206 0.431 10 0 ACAERM CC[C@H](C)[C@@](C)(O)C(=O)[O-] 86186606 573286070 /nfs/dbraw/zinc/28/60/70/573286070.db2.gz TXNVDEXASDCGQH-CAHLUQPWSA-N -1 0 146.186 0.868 10 0 ACAERM O=C([O-])Cc1cnc(-c2ncco2)o1 74247291 573286072 /nfs/dbraw/zinc/28/60/72/573286072.db2.gz APRCMZBXSWJGJK-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM CN1Cc2ncnc(CC(=O)[O-])c2C1 74248590 573286101 /nfs/dbraw/zinc/28/61/01/573286101.db2.gz ZSOQJTMIORYXIJ-UHFFFAOYSA-N -1 0 193.206 0.049 10 0 ACAERM Cn1cnc(-c2nc(C(=O)[O-])co2)c1 236105804 573286189 /nfs/dbraw/zinc/28/61/89/573286189.db2.gz XNZROIJNYCYPOI-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1ncnc1[C@H]1CC[C@@H](C(=O)[O-])C1 236101532 573286325 /nfs/dbraw/zinc/28/63/25/573286325.db2.gz ZYAUXJPPNSQTAD-NKWVEPMBSA-N -1 0 195.222 0.783 10 0 ACAERM CNc1cc(C(=O)[O-])c(SC)nn1 259403317 573286341 /nfs/dbraw/zinc/28/63/41/573286341.db2.gz IOBPCRMFSBEBLG-UHFFFAOYSA-N -1 0 199.235 0.938 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@@H]1CCCOC1 86186906 573286352 /nfs/dbraw/zinc/28/63/52/573286352.db2.gz NHQCBTMPHBHGKU-HTRCEHHLSA-N -1 0 174.196 0.249 10 0 ACAERM Cn1cc2c(n1)CC[C@H](CC(=O)[O-])C2 74246775 573286408 /nfs/dbraw/zinc/28/64/08/573286408.db2.gz KTVLXQNFLZXETC-ZETCQYMHSA-N -1 0 194.234 1.000 10 0 ACAERM COC(=O)[C@@H]1CCCO[C@@H]1C(=O)[O-] 238333723 573286429 /nfs/dbraw/zinc/28/64/29/573286429.db2.gz KWVHIJDNCUYDSI-RITPCOANSA-N -1 0 188.179 0.039 10 0 ACAERM CO/C=C/[C@]1(C)O[C@@H]1C(=O)[O-] 238333940 573286436 /nfs/dbraw/zinc/28/64/36/573286436.db2.gz UVVRLZNDJHYZCU-GAMOUIFMSA-N -1 0 158.153 0.389 10 0 ACAERM C[C@](O)(C(=O)[O-])C1CCSCC1 86186378 573288110 /nfs/dbraw/zinc/28/81/10/573288110.db2.gz BRFDNNGTIAAOIZ-MRVPVSSYSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])Cc1ncnc2c1NCCC2 74248571 573288116 /nfs/dbraw/zinc/28/81/16/573288116.db2.gz HMLWJXIVOQPPIP-UHFFFAOYSA-N -1 0 193.206 0.462 10 0 ACAERM CO/C=C/[C@]1(C)O[C@H]1C(=O)[O-] 238333950 573288242 /nfs/dbraw/zinc/28/82/42/573288242.db2.gz UVVRLZNDJHYZCU-RBZWFFENSA-N -1 0 158.153 0.389 10 0 ACAERM O=C([O-])Cc1cc(-c2ccon2)on1 74247289 573288309 /nfs/dbraw/zinc/28/83/09/573288309.db2.gz OFQKRBTZYZCNKA-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM O=C([O-])Cc1nc2occc2c(=O)[nH]1 74247350 573288351 /nfs/dbraw/zinc/28/83/51/573288351.db2.gz IZLMGPXCLXIFTK-UHFFFAOYSA-N -1 0 194.146 0.143 10 0 ACAERM Cn1ccc(N[C@H]2CC[C@@H]2C(=O)[O-])n1 236101099 573288414 /nfs/dbraw/zinc/28/84/14/573288414.db2.gz GWRBWALGGYIDAT-BQBZGAKWSA-N -1 0 195.222 0.695 10 0 ACAERM O=C([O-])C[C@H]1Oc2ccccc2[C@@H]1O 74247225 573288447 /nfs/dbraw/zinc/28/84/47/573288447.db2.gz ZRNQEHUOROQEBT-SCZZXKLOSA-N -1 0 194.186 0.956 10 0 ACAERM Cc1ccc(CO)c(C(=O)[O-])n1 258620137 573290532 /nfs/dbraw/zinc/29/05/32/573290532.db2.gz WPZVALBXYVSWDQ-UHFFFAOYSA-N -1 0 167.164 0.581 10 0 ACAERM Nc1cc(C2CC2)nc(CC(=O)[O-])n1 74248603 573290595 /nfs/dbraw/zinc/29/05/95/573290595.db2.gz QNPIEKDDZWSWFL-UHFFFAOYSA-N -1 0 193.206 0.563 10 0 ACAERM Cn1cc2c(n1)C[C@@H](CC(=O)[O-])CC2 74246774 573290598 /nfs/dbraw/zinc/29/05/98/573290598.db2.gz YLSGUTZTIVXJBO-ZETCQYMHSA-N -1 0 194.234 1.000 10 0 ACAERM Cn1cc2c(n1)CC[C@@H](CC(=O)[O-])C2 74246776 573290623 /nfs/dbraw/zinc/29/06/23/573290623.db2.gz KTVLXQNFLZXETC-SSDOTTSWSA-N -1 0 194.234 1.000 10 0 ACAERM O=C([O-])Cc1cnc(-c2cnco2)o1 74247299 573290711 /nfs/dbraw/zinc/29/07/11/573290711.db2.gz SRJQVPXFSKITCY-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM Cc1n[nH]c2c1cc(CC(=O)[O-])n2C 74248560 573290727 /nfs/dbraw/zinc/29/07/27/573290727.db2.gz NJWSLQYKOOMNQZ-UHFFFAOYSA-N -1 0 193.206 0.837 10 0 ACAERM O=C([O-])Cc1cc(-c2cnco2)on1 74247288 573290758 /nfs/dbraw/zinc/29/07/58/573290758.db2.gz KTZXDUAQBVVPGY-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM O=C([O-])CCc1ncnc2c1NCC2 74248573 573290763 /nfs/dbraw/zinc/29/07/63/573290763.db2.gz ZUMTYNXXOWGXHW-UHFFFAOYSA-N -1 0 193.206 0.462 10 0 ACAERM Cn1ccc2nc(CCC(=O)[O-])cn21 74248579 573290771 /nfs/dbraw/zinc/29/07/71/573290771.db2.gz CMWONZTVLOHIGS-UHFFFAOYSA-N -1 0 193.206 0.690 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1N1CCCCC1=O 259405827 573290790 /nfs/dbraw/zinc/29/07/90/573290790.db2.gz YEDASAORFFIMRA-RQJHMYQMSA-N -1 0 183.207 0.472 10 0 ACAERM Cn1cc(N[C@@H]2CC[C@@H]2C(=O)[O-])cn1 236112263 573293966 /nfs/dbraw/zinc/29/39/66/573293966.db2.gz JDOFMMCIHHYDGH-JGVFFNPUSA-N -1 0 195.222 0.695 10 0 ACAERM Cn1cc2ccnc(CC(=O)[O-])c2n1 74273445 573294049 /nfs/dbraw/zinc/29/40/49/573294049.db2.gz XPGSGVGLHSDULI-UHFFFAOYSA-N -1 0 191.190 0.595 10 0 ACAERM O=C([O-])c1noc2c1CCCO2 257996977 573294238 /nfs/dbraw/zinc/29/42/38/573294238.db2.gz LIETZOXQWHVBEC-UHFFFAOYSA-N -1 0 169.136 0.698 10 0 ACAERM COC[C@@H](C)C(=O)CCC(=O)[O-] 132311895 573294272 /nfs/dbraw/zinc/29/42/72/573294272.db2.gz QMOMAULQRWRKLD-ZCFIWIBFSA-N -1 0 174.196 0.703 10 0 ACAERM Nc1c(CC(=O)[O-])[nH]c2cccnc12 74273297 573295493 /nfs/dbraw/zinc/29/54/93/573295493.db2.gz YGEUZUODOSJXPM-UHFFFAOYSA-N -1 0 191.190 0.772 10 0 ACAERM COC1=NO[C@H](CC(=O)[O-])C1 258622456 573295517 /nfs/dbraw/zinc/29/55/17/573295517.db2.gz WUVVTCULQYUJOH-BYPYZUCNSA-N -1 0 159.141 0.210 10 0 ACAERM C[C@H](CSC1COC1)C(=O)[O-] 86194715 573295531 /nfs/dbraw/zinc/29/55/31/573295531.db2.gz OZMSAKXBQMZKQC-RXMQYKEDSA-N -1 0 176.237 0.839 10 0 ACAERM NOCC1(CC(=O)[O-])CC1 258622432 573295543 /nfs/dbraw/zinc/29/55/43/573295543.db2.gz WUEISFBWQSBCQI-UHFFFAOYSA-N -1 0 145.158 0.132 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)Nc1cc[nH]c1 258622783 573296510 /nfs/dbraw/zinc/29/65/10/573296510.db2.gz CBNKMXUSYSTPLN-RQJHMYQMSA-N -1 0 194.190 0.674 10 0 ACAERM CN1CCC=C(CC(=O)[O-])C1=O 238335989 573296610 /nfs/dbraw/zinc/29/66/10/573296610.db2.gz POZILYTVNCQECX-UHFFFAOYSA-N -1 0 169.180 0.250 10 0 ACAERM CC[C@@H](SC1COC1)C(=O)[O-] 86194712 573296662 /nfs/dbraw/zinc/29/66/62/573296662.db2.gz PPSLIKKGCURTCG-ZCFIWIBFSA-N -1 0 176.237 0.982 10 0 ACAERM C[C@@H](CC(=O)[O-])SC1COC1 86194651 573296969 /nfs/dbraw/zinc/29/69/69/573296969.db2.gz ZUNUEFORPZQCKY-YFKPBYRVSA-N -1 0 176.237 0.982 10 0 ACAERM Cc1cn2c(CC(=O)[O-])nccc2n1 74273310 573296990 /nfs/dbraw/zinc/29/69/90/573296990.db2.gz DMTXQCYYDVNNIO-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Cn1ncc2ccnc(CC(=O)[O-])c21 74273453 573297008 /nfs/dbraw/zinc/29/70/08/573297008.db2.gz BYTCCDUGUINUAD-UHFFFAOYSA-N -1 0 191.190 0.595 10 0 ACAERM Cc1nc(C)c([C@H](O)CC(=O)[O-])o1 74281978 573297751 /nfs/dbraw/zinc/29/77/51/573297751.db2.gz IKPJQZKZNLQEIU-ZCFIWIBFSA-N -1 0 185.179 0.800 10 0 ACAERM O=C([O-])CCSC1COC1 86194692 573297812 /nfs/dbraw/zinc/29/78/12/573297812.db2.gz NMTREHZMYZHCJJ-UHFFFAOYSA-N -1 0 162.210 0.593 10 0 ACAERM Cc1ncsc1[C@@H](O)CC(=O)[O-] 74279271 573297878 /nfs/dbraw/zinc/29/78/78/573297878.db2.gz WPHDYGKLQKMDBJ-YFKPBYRVSA-N -1 0 187.220 0.960 10 0 ACAERM C[C@@](O)(CC(=O)[O-])c1cscn1 74279243 573297889 /nfs/dbraw/zinc/29/78/89/573297889.db2.gz UNSUKGICVVKWOO-SSDOTTSWSA-N -1 0 187.220 0.825 10 0 ACAERM Cc1ncoc1[C@](C)(O)CC(=O)[O-] 74281964 573297906 /nfs/dbraw/zinc/29/79/06/573297906.db2.gz KPUNYZUAGGNGIN-MRVPVSSYSA-N -1 0 185.179 0.665 10 0 ACAERM CC1=C(C)[C@@H](C(=O)[O-])N(C)C1=O 238336523 573298016 /nfs/dbraw/zinc/29/80/16/573298016.db2.gz WSFKOMSKFFADCT-LURJTMIESA-N -1 0 169.180 0.248 10 0 ACAERM Cn1nnc(CC2(C(=O)[O-])CCC2)n1 236122387 573298075 /nfs/dbraw/zinc/29/80/75/573298075.db2.gz ZNHBOJSVMHNXPE-UHFFFAOYSA-N -1 0 196.210 0.008 10 0 ACAERM CC/C=C/C(=O)NCC(=O)[O-] 116649268 573298131 /nfs/dbraw/zinc/29/81/31/573298131.db2.gz RCJFORGFUZTSTJ-ONEGZZNKSA-N -1 0 157.169 0.153 10 0 ACAERM C/C=C/C(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 132484317 573305777 /nfs/dbraw/zinc/30/57/77/573305777.db2.gz PUUYYPJWRUVKPE-XIMOZBJHSA-N -1 0 185.223 0.788 10 0 ACAERM COC[C@]1(C)C(=O)CC[C@H]1C(=O)[O-] 238340829 573305825 /nfs/dbraw/zinc/30/58/25/573305825.db2.gz MGLSHHVXKQZOGL-RCOVLWMOSA-N -1 0 186.207 0.703 10 0 ACAERM O=C([O-])C[C@H]1Cc2occc2[C@@H]1O 74301240 573305864 /nfs/dbraw/zinc/30/58/64/573305864.db2.gz PRZPYQQNHBWSNT-MLUIRONXSA-N -1 0 182.175 0.960 10 0 ACAERM CC1=N[C@H](C(=O)[O-])[C@H](C(C)C)O1 258002120 573305869 /nfs/dbraw/zinc/30/58/69/573305869.db2.gz DZAWQVZPWYPDLR-BQBZGAKWSA-N -1 0 171.196 0.913 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)c1cccnc1 259075694 573306032 /nfs/dbraw/zinc/30/60/32/573306032.db2.gz DYWFNLNJIQOQAJ-HTQZYQBOSA-N -1 0 191.186 0.985 10 0 ACAERM C/C=C/C(=O)N[C@H](C)[C@H](C)C(=O)[O-] 132484710 573306046 /nfs/dbraw/zinc/30/60/46/573306046.db2.gz PUUYYPJWRUVKPE-LYNIJRAASA-N -1 0 185.223 0.788 10 0 ACAERM Cc1noc([C@@H](C(=O)[O-])C2CC2)n1 74301120 573306069 /nfs/dbraw/zinc/30/60/69/573306069.db2.gz GQLGLULAWHYKSW-LURJTMIESA-N -1 0 182.179 0.956 10 0 ACAERM CC[C@@H]1COC[C@]1(O)[C@@H](F)C(=O)[O-] 687969529 573306070 /nfs/dbraw/zinc/30/60/70/573306070.db2.gz JOJNBECOASDIOP-GKROBHDKSA-N -1 0 192.186 0.197 10 0 ACAERM CCc1nc([C@H](C)[NH3+])[nH]c(=O)c1C 74302056 573306077 /nfs/dbraw/zinc/30/60/77/573306077.db2.gz WNGCWPSIXIMCNY-LURJTMIESA-N -1 0 181.239 0.660 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](c2ccccn2)O1 259410139 573306181 /nfs/dbraw/zinc/30/61/81/573306181.db2.gz XUCDHMUESDFEFX-CBAPKCEASA-N -1 0 195.174 0.580 10 0 ACAERM Cc1n[nH]nc1C1(CC(=O)[O-])CC1 74302601 573306214 /nfs/dbraw/zinc/30/62/14/573306214.db2.gz ZWKGDHISLNHBMX-UHFFFAOYSA-N -1 0 181.195 0.619 10 0 ACAERM COC[C@]1(C)C(=O)CC[C@@H]1C(=O)[O-] 238340793 573306289 /nfs/dbraw/zinc/30/62/89/573306289.db2.gz MGLSHHVXKQZOGL-MUWHJKNJSA-N -1 0 186.207 0.703 10 0 ACAERM CCc1ncc(C)c(CC(=O)[O-])n1 74303853 573308210 /nfs/dbraw/zinc/30/82/10/573308210.db2.gz SZQFBPTZBYHKAV-UHFFFAOYSA-N -1 0 180.207 0.975 10 0 ACAERM O=C([O-])C[C@H]1CCc2n[nH]cc2C1 74304015 573308431 /nfs/dbraw/zinc/30/84/31/573308431.db2.gz YNFCVHBQLLGUER-LURJTMIESA-N -1 0 180.207 0.989 10 0 ACAERM O=C([O-])C1(C(=O)Nc2ccc[nH]2)CC1 259082538 573309806 /nfs/dbraw/zinc/30/98/06/573309806.db2.gz XYNXQMISKPBODI-UHFFFAOYSA-N -1 0 194.190 0.818 10 0 ACAERM CCc1nc(C)cc(CC(=O)[O-])n1 74303854 573309846 /nfs/dbraw/zinc/30/98/46/573309846.db2.gz NIZJYWZXWZUYLC-UHFFFAOYSA-N -1 0 180.207 0.975 10 0 ACAERM O=C([O-])CCc1nc2c[nH][nH]c-2n1 74304185 573309872 /nfs/dbraw/zinc/30/98/72/573309872.db2.gz NZUUVOWTEOZDNK-UHFFFAOYSA-N -1 0 180.167 0.303 10 0 ACAERM Cc1ncn2c1C[C@H](CC(=O)[O-])C2 74303876 573309893 /nfs/dbraw/zinc/30/98/93/573309893.db2.gz KXRJTULNZSJTOF-SSDOTTSWSA-N -1 0 180.207 0.839 10 0 ACAERM O=C([O-])C[C@@H]1CCc2cncnc21 74306581 573310016 /nfs/dbraw/zinc/31/00/16/573310016.db2.gz ITTANQHKXUYKMK-LURJTMIESA-N -1 0 178.191 0.981 10 0 ACAERM Cn1cnc2c1[C@H](CC(=O)[O-])CC2 74303956 573310120 /nfs/dbraw/zinc/31/01/20/573310120.db2.gz JQACSXWQVMOWFL-LURJTMIESA-N -1 0 180.207 0.925 10 0 ACAERM Nc1cc[nH]c1CC(=O)[O-] 106717527 573310165 /nfs/dbraw/zinc/31/01/65/573310165.db2.gz SOSVMSYNHCBFMZ-UHFFFAOYSA-N -1 0 140.142 0.224 10 0 ACAERM O=C([O-])c1nonc1-c1cc[nH]c1 74305656 573310212 /nfs/dbraw/zinc/31/02/12/573310212.db2.gz NBYZRJJLQPFBKG-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM COC(=O)[C@H]1[N-]C(=S)S[C@H]1C 238346081 573310252 /nfs/dbraw/zinc/31/02/52/573310252.db2.gz GVPYSBYAGXVVPQ-IMJSIDKUSA-N -1 0 191.277 0.538 10 0 ACAERM Cn1cnc2c1[C@@H](CC(=O)[O-])CC2 74303958 573311762 /nfs/dbraw/zinc/31/17/62/573311762.db2.gz JQACSXWQVMOWFL-ZCFIWIBFSA-N -1 0 180.207 0.925 10 0 ACAERM O=C([O-])c1n[nH]c([C@H]2CCCOC2)n1 258001184 573314021 /nfs/dbraw/zinc/31/40/21/573314021.db2.gz GIYRDFVXOKMGKE-YFKPBYRVSA-N -1 0 197.194 0.397 10 0 ACAERM Cc1ncoc1[C@@H](O)CC(=O)[O-] 74310612 573314315 /nfs/dbraw/zinc/31/43/15/573314315.db2.gz ACITWVWOARLVNY-YFKPBYRVSA-N -1 0 171.152 0.491 10 0 ACAERM Cc1coc([C@@H](O)CC(=O)[O-])n1 74310618 573314363 /nfs/dbraw/zinc/31/43/63/573314363.db2.gz VVIYODZVDVOLOO-YFKPBYRVSA-N -1 0 171.152 0.491 10 0 ACAERM Cc1cc([C@H](O)CC(=O)[O-])no1 74310609 573314449 /nfs/dbraw/zinc/31/44/49/573314449.db2.gz ZQTXOLVUIKOBEM-ZCFIWIBFSA-N -1 0 171.152 0.491 10 0 ACAERM Cc1nocc1[C@H](O)CC(=O)[O-] 74310614 573314485 /nfs/dbraw/zinc/31/44/85/573314485.db2.gz GGLZUXGEVWVICK-ZCFIWIBFSA-N -1 0 171.152 0.491 10 0 ACAERM O=C([O-])C[C@H]1CCC(=O)N(C2CC2)C1 106874262 573323613 /nfs/dbraw/zinc/32/36/13/573323613.db2.gz LYWNYNFFUXJHIY-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])Cc1noc2cc[nH]c12 74338457 573323627 /nfs/dbraw/zinc/32/36/27/573323627.db2.gz VUVQWLXMLXWTKG-UHFFFAOYSA-N -1 0 166.136 0.783 10 0 ACAERM Cn1[nH]cc2cc(C(=O)[O-])nc1-2 74339911 573323739 /nfs/dbraw/zinc/32/37/39/573323739.db2.gz MTVPIQYTCGPNEI-UHFFFAOYSA-N -1 0 165.152 0.600 10 0 ACAERM CNC(=O)c1ccc(O)cc1C(=O)[O-] 238341682 573323773 /nfs/dbraw/zinc/32/37/73/573323773.db2.gz AZCSUXXMTSHQTJ-UHFFFAOYSA-N -1 0 195.174 0.450 10 0 ACAERM O=C([O-])C[C@H]1CCc2n[nH]cc21 74338337 573323817 /nfs/dbraw/zinc/32/38/17/573323817.db2.gz ZVKGSBDFILFJEX-RXMQYKEDSA-N -1 0 166.180 0.914 10 0 ACAERM O=C([O-])Cc1cn2occc2n1 74338463 573323886 /nfs/dbraw/zinc/32/38/86/573323886.db2.gz ZEWWVACUVSXFMJ-UHFFFAOYSA-N -1 0 166.136 0.554 10 0 ACAERM CC[C@H]1NC(=O)N(C)C(C)=C1C(=O)[O-] 106875232 573323949 /nfs/dbraw/zinc/32/39/49/573323949.db2.gz BIIGEGRVJGJMID-ZCFIWIBFSA-N -1 0 198.222 0.779 10 0 ACAERM O=C([O-])Cc1[nH][nH]c2ccnc1-2 74339805 573323978 /nfs/dbraw/zinc/32/39/78/573323978.db2.gz QXBIESXPXMTKCW-UHFFFAOYSA-N -1 0 165.152 0.518 10 0 ACAERM CCc1ncn(C)c1CC(=O)[O-] 74334062 573324031 /nfs/dbraw/zinc/32/40/31/573324031.db2.gz YLAYSNCJMOLIHW-UHFFFAOYSA-N -1 0 168.196 0.610 10 0 ACAERM O=C([O-])c1ccc2nc(CO)cn2c1 258630442 573324065 /nfs/dbraw/zinc/32/40/65/573324065.db2.gz VKRZSKORXSDDAH-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM Cc1ncnc(CC(=O)[O-])c1C 74338155 573324096 /nfs/dbraw/zinc/32/40/96/573324096.db2.gz XIKFJQRMRJTEGM-UHFFFAOYSA-N -1 0 166.180 0.721 10 0 ACAERM COc1ccccc(CC(=O)[O-])c1=O 238342103 573324152 /nfs/dbraw/zinc/32/41/52/573324152.db2.gz CLRVDXXHACMRQQ-UHFFFAOYSA-N -1 0 194.186 0.683 10 0 ACAERM O=C([O-])[C@@H](F)Sc1cnccn1 86242648 573327849 /nfs/dbraw/zinc/32/78/49/573327849.db2.gz QYGHCGYBHCQGAS-YFKPBYRVSA-N -1 0 188.183 0.949 10 0 ACAERM CCCO[C@H](F)C(=O)[O-] 86241945 573327866 /nfs/dbraw/zinc/32/78/66/573327866.db2.gz XMCCDOFKULMXPK-BYPYZUCNSA-N -1 0 136.122 0.793 10 0 ACAERM O=C([O-])[C@@H](F)SCCCO 86242718 573327990 /nfs/dbraw/zinc/32/79/90/573327990.db2.gz VNDZPUFFORKEBC-BYPYZUCNSA-N -1 0 168.189 0.482 10 0 ACAERM O=C([O-])[C@H](F)Sc1nc[nH]n1 86242255 573327997 /nfs/dbraw/zinc/32/79/97/573327997.db2.gz WYNDYVNXSLTKBY-UWTATZPHSA-N -1 0 177.160 0.277 10 0 ACAERM CC[C@@H](O)[C@@H](F)C(=O)[O-] 86243845 573328046 /nfs/dbraw/zinc/32/80/46/573328046.db2.gz NYRFUYVHKKVKKT-QWWZWVQMSA-N -1 0 136.122 0.180 10 0 ACAERM O=C([O-])[C@H](F)C1(O)CCCC1 86243503 573328068 /nfs/dbraw/zinc/32/80/68/573328068.db2.gz HSLWZMBAUQYKNT-YFKPBYRVSA-N -1 0 162.160 0.714 10 0 ACAERM NC(=CC(=O)[O-])C(F)(F)F 117159892 573328179 /nfs/dbraw/zinc/32/81/79/573328179.db2.gz WJAFQSJKHIPRDX-UPHRSURJSA-N -1 0 155.075 0.476 10 0 ACAERM CC(C)O[C@@H](F)C(=O)[O-] 86241708 573328199 /nfs/dbraw/zinc/32/81/99/573328199.db2.gz XHHIQGOAVGJEQN-SCSAIBSYSA-N -1 0 136.122 0.792 10 0 ACAERM C[C@@](O)(C1CC1)[C@H](F)C(=O)[O-] 86243882 573328324 /nfs/dbraw/zinc/32/83/24/573328324.db2.gz DAPQPAYNRJAKME-IYSWYEEDSA-N -1 0 162.160 0.570 10 0 ACAERM CS[C@@H](F)C(=O)[O-] 86242443 573328413 /nfs/dbraw/zinc/32/84/13/573328413.db2.gz AZIYZOIKQVDWJH-UWTATZPHSA-N -1 0 124.136 0.730 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@H]1c1ccncn1 86245352 573330967 /nfs/dbraw/zinc/33/09/67/573330967.db2.gz OMSKQQOSHHOARV-HTRCEHHLSA-N -1 0 194.190 0.639 10 0 ACAERM Cc1ccc([C@H](O)C(=O)[O-])o1 74342614 573330991 /nfs/dbraw/zinc/33/09/91/573330991.db2.gz FGNOKZZROZEXBK-LURJTMIESA-N -1 0 156.137 0.706 10 0 ACAERM O=C([O-])[C@@H](O)CNc1ccc(F)cc1 106876474 573331030 /nfs/dbraw/zinc/33/10/30/573331030.db2.gz APFPALGNBLCQDY-QMMMGPOBSA-N -1 0 199.181 0.683 10 0 ACAERM O=Nc1ncc[n-]1 117316684 573331044 /nfs/dbraw/zinc/33/10/44/573331044.db2.gz ZVSQHECVDXAQCK-UHFFFAOYSA-N -1 0 97.077 0.808 10 0 ACAERM CC(C)[C@@](C)(O)CN/C=C\C(=O)[O-] 308345271 573337437 /nfs/dbraw/zinc/33/74/37/573337437.db2.gz UWNOVXCJWVMOLZ-WBSSQXGSSA-N -1 0 187.239 0.581 10 0 ACAERM CC(C)[C@](C)(O)CN/C=C\C(=O)[O-] 308345274 573337501 /nfs/dbraw/zinc/33/75/01/573337501.db2.gz UWNOVXCJWVMOLZ-XRVBUDJMSA-N -1 0 187.239 0.581 10 0 ACAERM COc1c2[n-]n(C)c(O)c-2ccc1=O 107083643 573338800 /nfs/dbraw/zinc/33/88/00/573338800.db2.gz KAAFZYALVCKING-UHFFFAOYSA-N -1 0 194.190 0.581 10 0 ACAERM O=C([O-])CCc1noc2ncncc12 107073736 573338874 /nfs/dbraw/zinc/33/88/74/573338874.db2.gz VOJYGHWXXPFYOU-UHFFFAOYSA-N -1 0 193.162 0.635 10 0 ACAERM Cc1oc(C(=O)[O-])c2c1C(=O)N(C)C2 238355555 573338949 /nfs/dbraw/zinc/33/89/49/573338949.db2.gz VQRFOZQQCGQHIO-UHFFFAOYSA-N -1 0 195.174 0.872 10 0 ACAERM O=C([O-])C[C@@H]1CCOCCO1 258005137 573339021 /nfs/dbraw/zinc/33/90/21/573339021.db2.gz MFQBMABZKANLAZ-LURJTMIESA-N -1 0 160.169 0.267 10 0 ACAERM C/C=C/C(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C 86255567 573341797 /nfs/dbraw/zinc/34/17/97/573341797.db2.gz SBPAOINCHLKOBD-ATXJSMISSA-N -1 0 197.234 0.884 10 0 ACAERM CC1=NN(CCC(=O)[O-])C(=O)C12CC2 107075343 573341927 /nfs/dbraw/zinc/34/19/27/573341927.db2.gz MTVVZNCUWOPOCR-UHFFFAOYSA-N -1 0 196.206 0.459 10 0 ACAERM CS[C@@H]1C[C@H]1C(=O)[O-] 214403557 573343424 /nfs/dbraw/zinc/34/34/24/573343424.db2.gz RTEBTDTXFFELRL-QWWZWVQMSA-N -1 0 132.184 0.823 10 0 ACAERM CCCS[C@]1(C(=O)[O-])C[C@H]1CO 132824676 573343531 /nfs/dbraw/zinc/34/35/31/573343531.db2.gz HVDKNDXHRBBKRB-POYBYMJQSA-N -1 0 190.264 0.965 10 0 ACAERM CNc1ncccc1S(=O)(=O)[O-] 238357267 573343578 /nfs/dbraw/zinc/34/35/78/573343578.db2.gz ZYDJEQNYTZNDBZ-UHFFFAOYSA-N -1 0 188.208 0.370 10 0 ACAERM Nc1c[n-]nc2c(=O)cccc1-2 259609140 573343708 /nfs/dbraw/zinc/34/37/08/573343708.db2.gz DNBYBZZYEQXTAB-UHFFFAOYSA-N -1 0 161.164 0.918 10 0 ACAERM CC/C(=C/CO)C(=O)[O-] 117477935 573344544 /nfs/dbraw/zinc/34/45/44/573344544.db2.gz FUDVIBKQDGPPOY-HYXAFXHYSA-N -1 0 130.143 0.400 10 0 ACAERM COc1ccc(-c2cc(=O)[nH][n-]2)cn1 238356448 573344600 /nfs/dbraw/zinc/34/46/00/573344600.db2.gz VZIOOPGFLRNENI-UHFFFAOYSA-N -1 0 191.190 0.314 10 0 ACAERM O=C([O-])CCOc1cnsc1 258308356 573344672 /nfs/dbraw/zinc/34/46/72/573344672.db2.gz CSGRJYAIMBRAKB-UHFFFAOYSA-N -1 0 173.193 0.997 10 0 ACAERM COc1cccc2c1[C@@H](C(=O)[O-])NC2 238363079 573346336 /nfs/dbraw/zinc/34/63/36/573346336.db2.gz QTGYKUQSLGFWMS-VIFPVBQESA-N -1 0 193.202 0.924 10 0 ACAERM COc1cccc(C(=O)[O-])c1NC=O 238364716 573350490 /nfs/dbraw/zinc/35/04/90/573350490.db2.gz SSRGLBPTPQWRFO-UHFFFAOYSA-N -1 0 195.174 0.962 10 0 ACAERM O=C([O-])c1ncn(C2CC2)n1 107117458 573350527 /nfs/dbraw/zinc/35/05/27/573350527.db2.gz HCGBADOHLFEWOX-UHFFFAOYSA-N -1 0 153.141 0.311 10 0 ACAERM O=C([O-])c1ncn2cc[nH]c12 107117146 573350838 /nfs/dbraw/zinc/35/08/38/573350838.db2.gz GJYRZRPXQMOQJH-UHFFFAOYSA-N -1 0 151.125 0.361 10 0 ACAERM CON[C@@H](C)[C@@H](C)C(=O)[O-] 86302298 573352292 /nfs/dbraw/zinc/35/22/92/573352292.db2.gz LQKMJYDCHKAISO-UHNVWZDZSA-N -1 0 147.174 0.247 10 0 ACAERM Cc1ccn2c(N)c(C(=O)[O-])nc2c1 74535892 573351746 /nfs/dbraw/zinc/35/17/46/573351746.db2.gz ZYAAUZXQRWFAAP-UHFFFAOYSA-N -1 0 191.190 0.923 10 0 ACAERM O=C([O-])CC1(F)CSC1 107117090 573351771 /nfs/dbraw/zinc/35/17/71/573351771.db2.gz ZIUBWTKBSGTTJV-UHFFFAOYSA-N -1 0 150.174 0.916 10 0 ACAERM CC(C)S[C@@]1(C(=O)[O-])C[C@H]1CO 132825704 573352027 /nfs/dbraw/zinc/35/20/27/573352027.db2.gz VIKLSBRXVGXXFC-XPUUQOCRSA-N -1 0 190.264 0.964 10 0 ACAERM CNC(=O)N[C@@H](CC(=O)[O-])C1CC1 129698472 573352145 /nfs/dbraw/zinc/35/21/45/573352145.db2.gz CKHRHYKLTYVHOP-LURJTMIESA-N -1 0 186.211 0.169 10 0 ACAERM Cc1cccn2c(N)c(C(=O)[O-])nc12 74536864 573352149 /nfs/dbraw/zinc/35/21/49/573352149.db2.gz IOZDCZISXQCFQI-UHFFFAOYSA-N -1 0 191.190 0.923 10 0 ACAERM CCC[C@H](CC(=O)[O-])c1nnn(C)n1 258493380 573352167 /nfs/dbraw/zinc/35/21/67/573352167.db2.gz CPROJDGUNFRASI-ZCFIWIBFSA-N -1 0 198.226 0.569 10 0 ACAERM CN1C(=O)OC[C@@]1(C)CCC(=O)[O-] 258009121 573352204 /nfs/dbraw/zinc/35/22/04/573352204.db2.gz PHPZMXSSHIDRQF-MRVPVSSYSA-N -1 0 187.195 0.692 10 0 ACAERM CO[C@@H]1C[C@@H]2C[C@@H](C[C@@H]2C(=O)[O-])O1 238366961 573353300 /nfs/dbraw/zinc/35/33/00/573353300.db2.gz RFWNXNZZKRKITP-XAMCCFCMSA-N -1 0 186.207 0.859 10 0 ACAERM C[C@@H](Oc1ncccc1N)C(=O)[O-] 259424345 573353330 /nfs/dbraw/zinc/35/33/30/573353330.db2.gz DEXLVUDROQMARN-RXMQYKEDSA-N -1 0 182.179 0.516 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nc(C(C)C)c[nH]1 259089822 573353491 /nfs/dbraw/zinc/35/34/91/573353491.db2.gz MTUWYNHEPFIJMK-SSDOTTSWSA-N -1 0 197.238 0.878 10 0 ACAERM CC(C)(F)C1(C(=O)[O-])COC1 107120071 573353809 /nfs/dbraw/zinc/35/38/09/573353809.db2.gz PKYXUWIFXXUCNJ-UHFFFAOYSA-N -1 0 162.160 0.836 10 0 ACAERM COC(=O)c1occc(=O)c1[O-] 238367929 573353900 /nfs/dbraw/zinc/35/39/00/573353900.db2.gz NPVWPRVGHQFWSL-UHFFFAOYSA-N -1 0 170.120 0.132 10 0 ACAERM C[C@@]1(CC(=O)[O-])COCCO1 107119763 573353917 /nfs/dbraw/zinc/35/39/17/573353917.db2.gz UXMUYONMSRSGMW-SSDOTTSWSA-N -1 0 160.169 0.267 10 0 ACAERM O=C([O-])CC1(F)CCOCC1 107120073 573353934 /nfs/dbraw/zinc/35/39/34/573353934.db2.gz OZJCECRNTRLIPM-UHFFFAOYSA-N -1 0 162.160 0.980 10 0 ACAERM O=C([O-])c1cccn2nncc12 107120187 573353936 /nfs/dbraw/zinc/35/39/36/573353936.db2.gz QVQNXXZMTYDZJZ-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM CON[C@H](C)[C@@H](C)C(=O)[O-] 86302295 573353999 /nfs/dbraw/zinc/35/39/99/573353999.db2.gz LQKMJYDCHKAISO-RFZPGFLSSA-N -1 0 147.174 0.247 10 0 ACAERM O=C1C[C@@]2(C(=O)[O-])CCC[C@@H]2N1 258637822 573354079 /nfs/dbraw/zinc/35/40/79/573354079.db2.gz YMZOZFRCCCNYQA-XNCJUZBTSA-N -1 0 169.180 0.130 10 0 ACAERM CN1CC[C@@H](CC(=O)[O-])OC1=O 258009896 573354182 /nfs/dbraw/zinc/35/41/82/573354182.db2.gz MSNLQPNCJDDWKM-YFKPBYRVSA-N -1 0 173.168 0.302 10 0 ACAERM O=C([O-])c1ncnc(Cl)n1 107119723 573357046 /nfs/dbraw/zinc/35/70/46/573357046.db2.gz MTWSWQNYNXCRMJ-UHFFFAOYSA-N -1 0 159.532 0.223 10 0 ACAERM Cn1nc(C(=O)[O-])c2[nH]ccc21 107120445 573357103 /nfs/dbraw/zinc/35/71/03/573357103.db2.gz QIXRZBWANRPKDC-UHFFFAOYSA-N -1 0 165.152 0.600 10 0 ACAERM CCc1ncc(CC(=O)[O-])n1C 107121566 573358766 /nfs/dbraw/zinc/35/87/66/573358766.db2.gz QJYUMEGMTVIXAL-UHFFFAOYSA-N -1 0 168.196 0.610 10 0 ACAERM CCCN1C[C@@H](C(=O)[O-])COC1=O 259427180 573358828 /nfs/dbraw/zinc/35/88/28/573358828.db2.gz UFIAXQJLGLMATK-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM O=C([O-])[C@@H]1CCCn2nncc21 107121088 573358895 /nfs/dbraw/zinc/35/88/95/573358895.db2.gz RSMWLCQJVDMXCP-RXMQYKEDSA-N -1 0 167.168 0.240 10 0 ACAERM Cc1[nH]c(=O)ncc1CC(=O)[O-] 107121510 573358929 /nfs/dbraw/zinc/35/89/29/573358929.db2.gz QMHLXXXBELSKLH-UHFFFAOYSA-N -1 0 168.152 0.118 10 0 ACAERM COC(=O)C(=O)c1ccc([O-])c(F)c1 238360444 573359031 /nfs/dbraw/zinc/35/90/31/573359031.db2.gz FDLXUDSIGYJZKD-UHFFFAOYSA-N -1 0 198.149 0.887 10 0 ACAERM CC[S@@](=O)[C@H](C)[C@@H](C)C(=O)[O-] 86309481 573359092 /nfs/dbraw/zinc/35/90/92/573359092.db2.gz IPDOCMPJYLYQGC-VCGAMNKESA-N -1 0 178.253 0.864 10 0 ACAERM Cc1n[nH]cc1N(C)CC(=O)[O-] 107121884 573359132 /nfs/dbraw/zinc/35/91/32/573359132.db2.gz MOTKAVHXBWRUNP-UHFFFAOYSA-N -1 0 169.184 0.239 10 0 ACAERM COc1cnc(CC(=O)[O-])nc1 107121498 573359138 /nfs/dbraw/zinc/35/91/38/573359138.db2.gz YWHJQVGAENTIQJ-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM O=C([O-])[C@@H]1CCc2ccnn2C1 107120733 573359234 /nfs/dbraw/zinc/35/92/34/573359234.db2.gz ZCJUVCAKKRIODG-ZCFIWIBFSA-N -1 0 166.180 0.530 10 0 ACAERM C[C@@H]([C@H](C)C(=O)[O-])[S@](C)=O 86309639 573359265 /nfs/dbraw/zinc/35/92/65/573359265.db2.gz SJVUBNWNMNKRLB-PVJDKPRJSA-N -1 0 164.226 0.474 10 0 ACAERM O=C([O-])[C@@H]1CCn2nccc2N1 107121065 573359363 /nfs/dbraw/zinc/35/93/63/573359363.db2.gz AKIZVPOCXLMBII-YFKPBYRVSA-N -1 0 167.168 0.152 10 0 ACAERM O=C([O-])c1nc2c(o1)COCC2 107121817 573359598 /nfs/dbraw/zinc/35/95/98/573359598.db2.gz KNSFQNYZAGCNTH-UHFFFAOYSA-N -1 0 169.136 0.446 10 0 ACAERM O=C([O-])c1[nH]c(=S)ncc1O 107123631 573359688 /nfs/dbraw/zinc/35/96/88/573359688.db2.gz SXISYHZZFLHJEC-UHFFFAOYSA-N -1 0 172.165 0.169 10 0 ACAERM O=C1C[C@@H]2C[C@H](C(=O)[O-])CC[C@H]2N1 107129205 573363892 /nfs/dbraw/zinc/36/38/92/573363892.db2.gz RXHRZLIRPDZLRX-DSYKOEDSSA-N -1 0 183.207 0.376 10 0 ACAERM O=C([O-])C1=NO[C@H](C2CC2)C1 258637450 573363917 /nfs/dbraw/zinc/36/39/17/573363917.db2.gz YIRDFVFLBRSEAI-LURJTMIESA-N -1 0 155.153 0.626 10 0 ACAERM O=C([S-])c1ccc2[nH]c(=O)[nH]c2c1 259090092 573363941 /nfs/dbraw/zinc/36/39/41/573363941.db2.gz GGPACKQEXWXXLJ-UHFFFAOYSA-N -1 0 194.215 0.926 10 0 ACAERM CC1=N[C@@H](C(=O)[O-])[C@H](C2CC2)O1 258007719 573364188 /nfs/dbraw/zinc/36/41/88/573364188.db2.gz FEYMMLQDLXAAAV-RQJHMYQMSA-N -1 0 169.180 0.667 10 0 ACAERM O=C1CC[C@@]2(C(=O)[O-])CCC[C@H]2N1 107129246 573364196 /nfs/dbraw/zinc/36/41/96/573364196.db2.gz QGWCGWAMHHUYIG-MUWHJKNJSA-N -1 0 183.207 0.520 10 0 ACAERM COc1cc(C(=O)[O-])ncc1O 238361979 573364197 /nfs/dbraw/zinc/36/41/97/573364197.db2.gz XYKSKZHIGZFCEF-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])ON 258492850 573364214 /nfs/dbraw/zinc/36/42/14/573364214.db2.gz KJHNRCPFMWZSNV-YFKPBYRVSA-N -1 0 147.174 0.376 10 0 ACAERM CCCn1[n-]ncc1=O 642815730 573364249 /nfs/dbraw/zinc/36/42/49/573364249.db2.gz HVHPGMHFXWWGAP-UHFFFAOYSA-N -1 0 127.147 0.201 10 0 ACAERM CC[C@H](CCCO)C(=O)[O-] 78160961 573365397 /nfs/dbraw/zinc/36/53/97/573365397.db2.gz YRCGEXZERNXCNP-ZCFIWIBFSA-N -1 0 146.186 0.870 10 0 ACAERM CCCCc1n[nH]c(=O)[n-]1 86324641 573365461 /nfs/dbraw/zinc/36/54/61/573365461.db2.gz GYCFSEZWXYWGQN-UHFFFAOYSA-N -1 0 141.174 0.441 10 0 ACAERM COC(=O)[C@H]1[C@@H](C(=O)[O-])CC[C@H]1C 238361919 573365513 /nfs/dbraw/zinc/36/55/13/573365513.db2.gz UBHAXXQJFXMXGI-DSYKOEDSSA-N -1 0 186.207 0.906 10 0 ACAERM C=CC[S@](=O)[C@@H](CC)C(=O)[O-] 150332575 573365590 /nfs/dbraw/zinc/36/55/90/573365590.db2.gz GVCBVOUOXCIEBJ-UPONEAKYSA-N -1 0 176.237 0.784 10 0 ACAERM C[C@@H](CC(=O)c1cn(C)nn1)C(=O)[O-] 308563963 573365618 /nfs/dbraw/zinc/36/56/18/573365618.db2.gz GYGDCIJAEBYPCN-YFKPBYRVSA-N -1 0 197.194 0.109 10 0 ACAERM CC(=O)c1cnn(C[C@H](C)C(=O)[O-])c1 308564589 573365664 /nfs/dbraw/zinc/36/56/64/573365664.db2.gz XSZJLWOPNLKVSR-LURJTMIESA-N -1 0 196.206 0.806 10 0 ACAERM O=C([O-])[C@]1([C@H]2CCOC2)CCOC1 86340900 573373314 /nfs/dbraw/zinc/37/33/14/573373314.db2.gz CTHRVWLUODHKHC-IONNQARKSA-N -1 0 186.207 0.514 10 0 ACAERM O=C([O-])[C@]1([C@@H]2CCOC2)CCOC1 86340898 573373347 /nfs/dbraw/zinc/37/33/47/573373347.db2.gz CTHRVWLUODHKHC-VXNVDRBHSA-N -1 0 186.207 0.514 10 0 ACAERM O=C([O-])c1ncn(CC(F)(F)F)n1 107137927 573373453 /nfs/dbraw/zinc/37/34/53/573373453.db2.gz STYONGAIFWSWNN-UHFFFAOYSA-N -1 0 195.100 0.539 10 0 ACAERM CC/C=C/C(=O)N(C)[C@H](C)C(=O)[O-] 308376609 573373551 /nfs/dbraw/zinc/37/35/51/573373551.db2.gz SPGGQOIHIRKORP-WEWAHIQMSA-N -1 0 185.223 0.884 10 0 ACAERM O=C([O-])/C=C\[C@H]1CCCS1(=O)=O 258327887 573374090 /nfs/dbraw/zinc/37/40/90/573374090.db2.gz WVRTZDCHDMKCCG-KGJQDRRLSA-N -1 0 190.220 0.204 10 0 ACAERM O=C([O-])[C@@H]1CCCN(c2cc[nH]n2)C1 107138350 573374156 /nfs/dbraw/zinc/37/41/56/573374156.db2.gz ZRFPLVRFIPVFMA-SSDOTTSWSA-N -1 0 195.222 0.711 10 0 ACAERM O=C(NC1CC1)c1cc(=O)[nH][n-]1 74703764 573374157 /nfs/dbraw/zinc/37/41/57/573374157.db2.gz ROFQBHUEXARGOP-UHFFFAOYSA-N -1 0 167.168 0.008 10 0 ACAERM C[NH+](C)CCc1cc(C(=O)[O-])cnn1 258014141 573374158 /nfs/dbraw/zinc/37/41/58/573374158.db2.gz RCUXTCFCQKDZSN-UHFFFAOYSA-N -1 0 195.222 0.279 10 0 ACAERM O=C(NC1CCCC1)c1cc(=O)[nH][n-]1 74703791 573374265 /nfs/dbraw/zinc/37/42/65/573374265.db2.gz MCRZBDUUODXNDL-UHFFFAOYSA-N -1 0 195.222 0.788 10 0 ACAERM Cc1nonc1CC1(C(=O)[O-])CC1 86350372 573374422 /nfs/dbraw/zinc/37/44/22/573374422.db2.gz GCLMVJRGPWCKMX-UHFFFAOYSA-N -1 0 182.179 0.785 10 0 ACAERM CC/C=C/C(=O)N(C)[C@@H](C)C(=O)[O-] 308376611 573374481 /nfs/dbraw/zinc/37/44/81/573374481.db2.gz SPGGQOIHIRKORP-XPPMVYLVSA-N -1 0 185.223 0.884 10 0 ACAERM Cn1ncc2c1CC[C@H](CC(=O)[O-])C2 107137298 573374487 /nfs/dbraw/zinc/37/44/87/573374487.db2.gz KQXZZRCJAPALCI-ZETCQYMHSA-N -1 0 194.234 1.000 10 0 ACAERM O=C([O-])c1cccc(N2CC(O)C2)c1 107136353 573374577 /nfs/dbraw/zinc/37/45/77/573374577.db2.gz AUKCXKLHOKBTGF-UHFFFAOYSA-N -1 0 193.202 0.566 10 0 ACAERM O=C1CC[C@@]2(C(=O)[O-])CCCC[C@@H]2N1 107140072 573374831 /nfs/dbraw/zinc/37/48/31/573374831.db2.gz GBIGNYGWMRQHSO-XVKPBYJWSA-N -1 0 197.234 0.910 10 0 ACAERM C[C@@H](OCCn1ccnc1)C(=O)[O-] 126144448 573374999 /nfs/dbraw/zinc/37/49/99/573374999.db2.gz WABUEURSJOVKEQ-SSDOTTSWSA-N -1 0 184.195 0.373 10 0 ACAERM C[C@H](OCCn1ccnc1)C(=O)[O-] 126144216 573375013 /nfs/dbraw/zinc/37/50/13/573375013.db2.gz WABUEURSJOVKEQ-ZETCQYMHSA-N -1 0 184.195 0.373 10 0 ACAERM COCCONC(=O)C[C@H]1C[C@H]1C 308378215 573378564 /nfs/dbraw/zinc/37/85/64/573378564.db2.gz TXACEUXRYSJCBD-HTQZYQBOSA-N -1 0 187.239 0.727 10 0 ACAERM CC(C)(C)[C@H](CC(=O)[O-])n1cnnn1 129670968 573378594 /nfs/dbraw/zinc/37/85/94/573378594.db2.gz URDMEHOANOGWGY-LURJTMIESA-N -1 0 198.226 0.735 10 0 ACAERM COc1cnc2occ([O-])c2c1 238373143 573378630 /nfs/dbraw/zinc/37/86/30/573378630.db2.gz FIFXRDCMTRPARL-UHFFFAOYSA-N -1 0 165.148 0.665 10 0 ACAERM CCOC(=O)C(C=O)C(=O)[O-] 117884726 573378704 /nfs/dbraw/zinc/37/87/04/573378704.db2.gz OOWVSVKOFYTVAD-ONEGZZNKSA-N -1 0 160.125 0.076 10 0 ACAERM COCCON[C@H](C)CC(=O)[O-] 133202240 573385355 /nfs/dbraw/zinc/38/53/55/573385355.db2.gz XFCPZGHKHYMEPU-ZCFIWIBFSA-N -1 0 177.200 0.017 10 0 ACAERM O=C([O-])C[C@@H]1C[C@@]12CCOC2 107158601 573385498 /nfs/dbraw/zinc/38/54/98/573385498.db2.gz PXDCUJALMILOSQ-HTRCEHHLSA-N -1 0 156.181 0.888 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](O)[C@@H](F)C1 118250216 573389388 /nfs/dbraw/zinc/38/93/88/573389388.db2.gz RXCJRJYNJDTAAW-SRQIZXRXSA-N -1 0 162.160 0.570 10 0 ACAERM CO[C@@H](C(=O)[O-])c1cccnc1 107161391 573389425 /nfs/dbraw/zinc/38/94/25/573389425.db2.gz JTPVPRMAGPGDSY-SSDOTTSWSA-N -1 0 167.164 0.854 10 0 ACAERM C=CCC(=O)N1CC([C@H](C)C(=O)[O-])C1 129937305 573389440 /nfs/dbraw/zinc/38/94/40/573389440.db2.gz YMIOZPNVBXIACV-ZETCQYMHSA-N -1 0 197.234 0.742 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)c1nc(N)n(C)n1 235584186 573393586 /nfs/dbraw/zinc/39/35/86/573393586.db2.gz RZTWQGMUUIRRBQ-RFZPGFLSSA-N -1 0 198.226 0.222 10 0 ACAERM CC(C)OC[C@@H]([NH3+])c1nc(=O)o[n-]1 129849959 573393667 /nfs/dbraw/zinc/39/36/67/573393667.db2.gz KSHCBEMNWANVFH-RXMQYKEDSA-N -1 0 187.199 0.200 10 0 ACAERM COc1ccc(=O)[nH]c1C(=O)[O-] 118343989 573393864 /nfs/dbraw/zinc/39/38/64/573393864.db2.gz RESKWBXRJRRUJM-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM Cc1cnc2ncc(C(=O)[O-])cn12 107165436 573393899 /nfs/dbraw/zinc/39/38/99/573393899.db2.gz UBHNPGKDRNANGX-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM O=C([O-])CCNC(=O)/C=C\C1CCC1 308570597 573394141 /nfs/dbraw/zinc/39/41/41/573394141.db2.gz KAKDQJORDMZUQG-PLNGDYQASA-N -1 0 197.234 0.934 10 0 ACAERM CO[C@@]12C=C[C@@H](CC1)C[C@@]2(O)C(=O)[O-] 238385620 573395456 /nfs/dbraw/zinc/39/54/56/573395456.db2.gz FJYGQOHCDLHGJI-UJNFCWOMSA-N -1 0 198.218 0.557 10 0 ACAERM Cn1cc2cc(C(=O)[O-])n(C)c2n1 257810244 573395540 /nfs/dbraw/zinc/39/55/40/573395540.db2.gz AHQJDBRVODWQMX-UHFFFAOYSA-N -1 0 179.179 0.610 10 0 ACAERM Cc1cccc(OC[C@@H](O)C(=O)[O-])c1 257810306 573395625 /nfs/dbraw/zinc/39/56/25/573395625.db2.gz AFNGKTNHOCUQRJ-SECBINFHSA-N -1 0 196.202 0.819 10 0 ACAERM C[C@@H](Cc1nnns1)C(=O)[O-] 259439117 573396061 /nfs/dbraw/zinc/39/60/61/573396061.db2.gz MDUSLCPKBJMNJQ-VKHMYHEASA-N -1 0 173.197 0.196 10 0 ACAERM Cc1cccc(OC[C@H](O)C(=O)[O-])c1 257810308 573396270 /nfs/dbraw/zinc/39/62/70/573396270.db2.gz AFNGKTNHOCUQRJ-VIFPVBQESA-N -1 0 196.202 0.819 10 0 ACAERM Cc1cn2cc(CC(=O)[O-])cnc2n1 107176226 573401260 /nfs/dbraw/zinc/40/12/60/573401260.db2.gz LNLTYCXXXBNDPL-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM CCCc1c[nH]c([C@@H](NC)C(=O)[O-])n1 259095037 573401268 /nfs/dbraw/zinc/40/12/68/573401268.db2.gz NITUCQGFPXJITE-SSDOTTSWSA-N -1 0 197.238 0.707 10 0 ACAERM CCON[C@H](C)CC(=O)[O-] 83116226 573401373 /nfs/dbraw/zinc/40/13/73/573401373.db2.gz DWGUXSHKQCXECL-RXMQYKEDSA-N -1 0 147.174 0.391 10 0 ACAERM CC[C@@H](NOC)C(=O)[O-] 83099454 573401467 /nfs/dbraw/zinc/40/14/67/573401467.db2.gz VJGJJGHYLGRCON-SCSAIBSYSA-N -1 0 133.147 0.001 10 0 ACAERM COC(=O)[C@]1(C)C[C@H]1C(=O)[O-] 118438264 573401635 /nfs/dbraw/zinc/40/16/35/573401635.db2.gz TYJWGRDIUXXYET-MHTLYPKNSA-N -1 0 158.153 0.270 10 0 ACAERM O=C1CNc2c(cccc2C(=O)[O-])N1 107178149 573402831 /nfs/dbraw/zinc/40/28/31/573402831.db2.gz FXYKPLKKKCMNME-UHFFFAOYSA-N -1 0 192.174 0.749 10 0 ACAERM CCON[C@@H](CC)C(=O)[O-] 83116186 573402870 /nfs/dbraw/zinc/40/28/70/573402870.db2.gz AYZAGPDYLSVRLW-YFKPBYRVSA-N -1 0 147.174 0.391 10 0 ACAERM O=C([O-])Cc1cccc2c1no[n+]2[O-] 257810381 573402924 /nfs/dbraw/zinc/40/29/24/573402924.db2.gz AITGPOKGRDSOCJ-UHFFFAOYSA-N -1 0 194.146 0.088 10 0 ACAERM O=C([O-])c1cc2[n-][nH+]ccc-2n1 258644149 573403022 /nfs/dbraw/zinc/40/30/22/573403022.db2.gz YYKCIDHSRUNGEX-UHFFFAOYSA-N -1 0 163.136 0.656 10 0 ACAERM CCONC[C@H](C)C(=O)[O-] 83116191 573403040 /nfs/dbraw/zinc/40/30/40/573403040.db2.gz XSAKVNFOBIYBTD-YFKPBYRVSA-N -1 0 147.174 0.248 10 0 ACAERM COc1ccoc1[C@@H](N)C(=O)[O-] 238388052 573403506 /nfs/dbraw/zinc/40/35/06/573403506.db2.gz KTCXGAUKRKVKDC-RXMQYKEDSA-N -1 0 171.152 0.373 10 0 ACAERM O=C1CNc2cccc(C(=O)[O-])c2N1 107178153 573403538 /nfs/dbraw/zinc/40/35/38/573403538.db2.gz PRHFVWSUMXELEC-UHFFFAOYSA-N -1 0 192.174 0.749 10 0 ACAERM C[C@@H]1CCCN(C(N)=O)[C@@H]1C(=O)[O-] 118388515 573403566 /nfs/dbraw/zinc/40/35/66/573403566.db2.gz VUMPGQMBQBOQNF-RITPCOANSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1OC(C)(C)OC1=O 118440245 573404053 /nfs/dbraw/zinc/40/40/53/573404053.db2.gz DPAZOQHITBZWNH-CRCLSJGQSA-N -1 0 188.179 0.385 10 0 ACAERM CONC(=O)c1ccccc1C(=O)[O-] 83099194 573404085 /nfs/dbraw/zinc/40/40/85/573404085.db2.gz NNCVULAQDSABRQ-UHFFFAOYSA-N -1 0 195.174 0.676 10 0 ACAERM C[C@@H]1CC[C@@H]([C@@H](O)C(=O)[O-])C1 118378670 573404118 /nfs/dbraw/zinc/40/41/18/573404118.db2.gz HEDNZDPBFCCEFU-FSDSQADBSA-N -1 0 158.197 0.868 10 0 ACAERM CCOCc1cnc(C(=O)[O-])o1 258342204 573404137 /nfs/dbraw/zinc/40/41/37/573404137.db2.gz XWXWZEWTZBZBOJ-UHFFFAOYSA-N -1 0 171.152 0.909 10 0 ACAERM O=C([O-])c1[nH+]ccc(OC=S)c1[O-] 118410511 573404215 /nfs/dbraw/zinc/40/42/15/573404215.db2.gz YDWGDCRQQQJYEN-UHFFFAOYSA-N -1 0 199.187 0.821 10 0 ACAERM CCO[N-]S(=O)(=O)C(F)F 83099426 573404307 /nfs/dbraw/zinc/40/43/07/573404307.db2.gz QQJSRDNKHWMIKV-UHFFFAOYSA-N -1 0 175.156 0.080 10 0 ACAERM O=C([O-])[C@@H]1CCSCC[C@@H]1CO 259439962 573404409 /nfs/dbraw/zinc/40/44/09/573404409.db2.gz URWIDTOWFZJKHB-RNFRBKRXSA-N -1 0 190.264 0.823 10 0 ACAERM CONC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] 83107245 573404410 /nfs/dbraw/zinc/40/44/10/573404410.db2.gz FXHOFABLIFFBJD-RNFRBKRXSA-N -1 0 199.206 0.331 10 0 ACAERM CONC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 83099192 573404921 /nfs/dbraw/zinc/40/49/21/573404921.db2.gz FKGWCZCLDZZPAA-WHFBIAKZSA-N -1 0 187.195 0.021 10 0 ACAERM CC(C)(C(=O)[O-])c1cccc[n+]1[O-] 257810483 573404949 /nfs/dbraw/zinc/40/49/49/573404949.db2.gz ALPXJDNDTNTRGP-UHFFFAOYSA-N -1 0 181.191 0.682 10 0 ACAERM CONC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] 83107238 573404981 /nfs/dbraw/zinc/40/49/81/573404981.db2.gz FXHOFABLIFFBJD-BQBZGAKWSA-N -1 0 199.206 0.331 10 0 ACAERM COc1cncnc1N[C@@H](C)C(=O)[O-] 107187339 573405144 /nfs/dbraw/zinc/40/51/44/573405144.db2.gz KFXZZOCTSVDYNP-YFKPBYRVSA-N -1 0 197.194 0.370 10 0 ACAERM CCCN(CCC(=O)[O-])N=O 33505891 573405345 /nfs/dbraw/zinc/40/53/45/573405345.db2.gz LGQRXYUGRFHNHK-UHFFFAOYSA-N -1 0 160.173 0.855 10 0 ACAERM Cc1noc(N2CCC[C@@H]2C(=O)[O-])n1 107187323 573405836 /nfs/dbraw/zinc/40/58/36/573405836.db2.gz SAQDJPJMESXFEI-ZCFIWIBFSA-N -1 0 197.194 0.431 10 0 ACAERM CO[N-]C(=O)[C@@H]1CCCCO1 83116834 573408099 /nfs/dbraw/zinc/40/80/99/573408099.db2.gz CYTMAPOVNZYWRZ-LURJTMIESA-N -1 0 159.185 0.233 10 0 ACAERM CC(C)c1n[nH]c2cc(C(=O)[O-])nn12 118496857 573406205 /nfs/dbraw/zinc/40/62/05/573406205.db2.gz VUECYBIJBULNQX-UHFFFAOYSA-N -1 0 194.194 0.879 10 0 ACAERM Nc1ccc([C@H]([NH3+])C(=O)[O-])cc1[S-] 259441174 573407844 /nfs/dbraw/zinc/40/78/44/573407844.db2.gz JUGOVFMJGPERFA-ZETCQYMHSA-N -1 0 198.247 0.642 10 0 ACAERM CO[N-]C(=O)[C@@H]1Cc2ccccc2N1 83116517 573407933 /nfs/dbraw/zinc/40/79/33/573407933.db2.gz OZRAJSFKBWTAKW-VIFPVBQESA-N -1 0 192.218 0.701 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](Cc2ccco2)O1 259440687 573410178 /nfs/dbraw/zinc/41/01/78/573410178.db2.gz ZXMZKCHKJQASQC-SFYZADRCSA-N -1 0 198.174 0.648 10 0 ACAERM O=C([O-])C[C@@H]1CCN2C(=O)OC[C@H]2C1 118626012 573412028 /nfs/dbraw/zinc/41/20/28/573412028.db2.gz ZUVOTZVPNPARQI-RNFRBKRXSA-N -1 0 199.206 0.692 10 0 ACAERM O=C([O-])C(=O)c1cccc2c[nH]nc12 258018973 573412104 /nfs/dbraw/zinc/41/21/04/573412104.db2.gz HYAACZNFEZAQHM-UHFFFAOYSA-N -1 0 190.158 0.830 10 0 ACAERM C/C=C1\[C@@H](COC)[C@H]1C(=O)[O-] 238382363 573412183 /nfs/dbraw/zinc/41/21/83/573412183.db2.gz YACCUGLKNUXYCX-IVABCBNFSA-N -1 0 156.181 0.910 10 0 ACAERM CC(=O)CC1(C(=O)[O-])COC1 259096987 573412236 /nfs/dbraw/zinc/41/22/36/573412236.db2.gz DPAUJGYPNOYKAW-UHFFFAOYSA-N -1 0 158.153 0.067 10 0 ACAERM CCC1([C@H](NC=O)C(=O)[O-])CCC1 686128408 573412300 /nfs/dbraw/zinc/41/23/00/573412300.db2.gz ANMPWLFGLWTHJT-SSDOTTSWSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])C[C@@H]1CCN2C(=O)OC[C@@H]2C1 118626014 573416344 /nfs/dbraw/zinc/41/63/44/573416344.db2.gz ZUVOTZVPNPARQI-RQJHMYQMSA-N -1 0 199.206 0.692 10 0 ACAERM COC(=O)c1ccc(C(=O)[O-])c(=O)[nH]1 238383573 573418980 /nfs/dbraw/zinc/41/89/80/573418980.db2.gz KWPABRRYSHNHHJ-UHFFFAOYSA-N -1 0 197.146 0.272 10 0 ACAERM CS[C@@H](CCNO)C(=O)[O-] 238384953 573419054 /nfs/dbraw/zinc/41/90/54/573419054.db2.gz FWQHEXIKRQJHEA-BYPYZUCNSA-N -1 0 165.214 0.172 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(N)n[nH]1 107220092 573419057 /nfs/dbraw/zinc/41/90/57/573419057.db2.gz OAAQNOAFYCRIBA-GSVOUGTGSA-N -1 0 155.157 0.180 10 0 ACAERM O=C([O-])/C=C\N[C@@H](CO)C1CCC1 717627347 573419114 /nfs/dbraw/zinc/41/91/14/573419114.db2.gz ADPUHAJZAPUVRW-LGYSABEFSA-N -1 0 185.223 0.335 10 0 ACAERM CCOC[C@@H](C)O[C@H](C)C(=O)[O-] 78071884 573420300 /nfs/dbraw/zinc/42/03/00/573420300.db2.gz WFTUSQMKPKQNQT-RNFRBKRXSA-N -1 0 176.212 0.901 10 0 ACAERM O=c1[n-]c(C2CCC2)n[nH]1 83137465 573423161 /nfs/dbraw/zinc/42/31/61/573423161.db2.gz SZKNEUVTDSVPNB-UHFFFAOYSA-N -1 0 139.158 0.366 10 0 ACAERM CC(=O)O[C@@H]1CC(=O)C(C)=C1[O-] 238390710 573423211 /nfs/dbraw/zinc/42/32/11/573423211.db2.gz OEGAYVHXUOALDM-CLZZGJSISA-N -1 0 170.164 0.096 10 0 ACAERM O=C([O-])Cc1nccn1C1CC1 107221789 573423270 /nfs/dbraw/zinc/42/32/70/573423270.db2.gz BHGNGTLSYROMSV-UHFFFAOYSA-N -1 0 166.180 0.845 10 0 ACAERM O=C([O-])c1cc(O)ccc1OCCO 215547062 573423395 /nfs/dbraw/zinc/42/33/95/573423395.db2.gz NYELPOLZQHZKHI-UHFFFAOYSA-N -1 0 198.174 0.462 10 0 ACAERM O=C([O-])C[C@H](C1CC1)N1CCCC1=O 129989234 573423416 /nfs/dbraw/zinc/42/34/16/573423416.db2.gz SVQMNIPRVRESAS-MRVPVSSYSA-N -1 0 197.234 0.862 10 0 ACAERM COc1cc(C(=O)[O-])c2cnoc2n1 257810812 573423634 /nfs/dbraw/zinc/42/36/34/573423634.db2.gz ASAPFJJNRSHARC-UHFFFAOYSA-N -1 0 194.146 0.930 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@@]1(C)CC=CO1 144196542 573436280 /nfs/dbraw/zinc/43/62/80/573436280.db2.gz LUEOMXAOAJKULD-IONNQARKSA-N -1 0 199.206 0.268 10 0 ACAERM O=C([O-])C[C@H](O)Cc1ccc(O)cc1 257812854 573436314 /nfs/dbraw/zinc/43/63/14/573436314.db2.gz BWUQPDDMBZRSKR-SECBINFHSA-N -1 0 196.202 0.770 10 0 ACAERM COc1nc(NC(C)=O)cc(=O)[n-]1 238395694 573436528 /nfs/dbraw/zinc/43/65/28/573436528.db2.gz RQGPPBYHWXHEIK-UHFFFAOYSA-N -1 0 183.167 0.149 10 0 ACAERM Cn1c(C2CC2)c(C(=O)[O-])[nH]c1=O 258029133 573429703 /nfs/dbraw/zinc/42/97/03/573429703.db2.gz CPBSXTRGPKHTJY-UHFFFAOYSA-N -1 0 182.179 0.289 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCC(=O)N1C1CC1 257813201 573436859 /nfs/dbraw/zinc/43/68/59/573436859.db2.gz ATFICUDVJVLTJC-LURJTMIESA-N -1 0 198.222 0.071 10 0 ACAERM CC(C)(O)[C@]1(C(=O)[O-])CCC(=O)C1 144289649 573437082 /nfs/dbraw/zinc/43/70/82/573437082.db2.gz VRFMRYOFIHXXHI-SECBINFHSA-N -1 0 186.207 0.581 10 0 ACAERM O=C([O-])/C=C\CNC(=O)C1CCCC1 308582340 573440321 /nfs/dbraw/zinc/44/03/21/573440321.db2.gz KLLFHKTZCSYELI-UTCJRWHESA-N -1 0 197.234 0.934 10 0 ACAERM C[C@@H]1C=C(C(=O)[O-])N2C(=O)C[C@H]12 118910029 573440452 /nfs/dbraw/zinc/44/04/52/573440452.db2.gz SOVAZWBKYILMFE-RFZPGFLSSA-N -1 0 167.164 0.206 10 0 ACAERM O=C([O-])/C=C/CNC(=O)C1CCCC1 308582341 573440479 /nfs/dbraw/zinc/44/04/79/573440479.db2.gz KLLFHKTZCSYELI-ZZXKWVIFSA-N -1 0 197.234 0.934 10 0 ACAERM N[C@H](C(=O)C(=O)[O-])c1ccccc1 144256995 573440706 /nfs/dbraw/zinc/44/07/06/573440706.db2.gz KMCPGSSNTUFLLL-ZETCQYMHSA-N -1 0 179.175 0.340 10 0 ACAERM CN(C)c1nccc(CC(=O)[O-])n1 107250263 573443097 /nfs/dbraw/zinc/44/30/97/573443097.db2.gz NRSBSGUBZJKGSD-UHFFFAOYSA-N -1 0 181.195 0.170 10 0 ACAERM O=C([O-])Cc1cnoc1[C@@H]1CCOC1 257813374 573443102 /nfs/dbraw/zinc/44/31/02/573443102.db2.gz CEKGEQHIVZVHAL-ZCFIWIBFSA-N -1 0 197.190 0.806 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)Nc1ccc[nH]1 258654351 573443222 /nfs/dbraw/zinc/44/32/22/573443222.db2.gz GJZOWMVUIADSKM-RITPCOANSA-N -1 0 194.190 0.674 10 0 ACAERM C[C@@H]1CCCC[C@]1(O)[C@@H](O)C(=O)[O-] 238397347 573443407 /nfs/dbraw/zinc/44/34/07/573443407.db2.gz GIDBZTFXJBWGFL-BKPPORCPSA-N -1 0 188.223 0.373 10 0 ACAERM CCc1cc(C(=O)[O-])nc(N)n1 107249825 573443435 /nfs/dbraw/zinc/44/34/35/573443435.db2.gz JKAKIFUZXKCTOF-UHFFFAOYSA-N -1 0 167.168 0.319 10 0 ACAERM O=C1N[C@H](C(=O)[O-])[C@H](C(F)(F)F)O1 107239100 573445755 /nfs/dbraw/zinc/44/57/55/573445755.db2.gz QIHDXNTVXSQROX-NHYDCYSISA-N -1 0 199.084 0.110 10 0 ACAERM COc1ccc([C@H](ON)C(=O)[O-])cc1 257811290 573445805 /nfs/dbraw/zinc/44/58/05/573445805.db2.gz BCJXPORKHUAUHH-QMMMGPOBSA-N -1 0 197.190 0.711 10 0 ACAERM COc1onc2c1CC[C@H]2C(=O)[O-] 257816711 573446074 /nfs/dbraw/zinc/44/60/74/573446074.db2.gz DIPPSCPOSPLNAN-SCSAIBSYSA-N -1 0 183.163 0.798 10 0 ACAERM O=C([O-])Cc1ccnc(C2CC2)n1 107250161 573446075 /nfs/dbraw/zinc/44/60/75/573446075.db2.gz ZGEYNCSWWNUTHZ-UHFFFAOYSA-N -1 0 178.191 0.981 10 0 ACAERM Cc1nc(N(C)C)ncc1CC(=O)[O-] 107250863 573446113 /nfs/dbraw/zinc/44/61/13/573446113.db2.gz SNXUACZYTLBNJD-UHFFFAOYSA-N -1 0 195.222 0.478 10 0 ACAERM C[C@](CON)(C(=O)[O-])C1CC1 258655264 573446120 /nfs/dbraw/zinc/44/61/20/573446120.db2.gz ZTJLUGWBTZJJFU-SSDOTTSWSA-N -1 0 159.185 0.378 10 0 ACAERM Cn1ccc2[nH]c(=O)c(C(=O)[O-])cc21 257816346 573446188 /nfs/dbraw/zinc/44/61/88/573446188.db2.gz DIKFNSNNYZJGOY-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM CCc1cc(C(=O)[O-])nc(OC)n1 107250322 573446199 /nfs/dbraw/zinc/44/61/99/573446199.db2.gz VTPPIYAZJUXOEQ-UHFFFAOYSA-N -1 0 182.179 0.746 10 0 ACAERM CC(=O)O[C@H](C)/C=C/C(=O)[O-] 142529836 573451923 /nfs/dbraw/zinc/45/19/23/573451923.db2.gz OHEXDFZEIIKJMG-QLSVQJPWSA-N -1 0 158.153 0.579 10 0 ACAERM CC(C)SC[C@@H](O)CC(=O)[O-] 135001206 571716061 /nfs/dbraw/zinc/71/60/61/571716061.db2.gz MRUSNRNACWFUBN-LURJTMIESA-N -1 0 178.253 0.964 10 0 ACAERM CCN1C[C@H]([C@H](C)C(=O)[O-])CC1=O 214042373 571707187 /nfs/dbraw/zinc/70/71/87/571707187.db2.gz JOFUOVIWYPKGGI-NKWVEPMBSA-N -1 0 185.223 0.576 10 0 ACAERM CC(=O)N1CC[C@H]1[C@@H](C)CC(=O)[O-] 214043697 571707219 /nfs/dbraw/zinc/70/72/19/571707219.db2.gz DEHLZGWCNZQAEL-XPUUQOCRSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@@H](C(=O)[O-])C1CN(C(C)=O)C1 214043351 571707221 /nfs/dbraw/zinc/70/72/21/571707221.db2.gz PAHSAUZMVPNXHF-MRVPVSSYSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCN(C)C(=O)C1 214039972 571707223 /nfs/dbraw/zinc/70/72/23/571707223.db2.gz BFAQKGOTEORXAI-NKWVEPMBSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@@H]1C[C@@](O)([C@@H](C)C(=O)[O-])CCO1 69899314 571717028 /nfs/dbraw/zinc/71/70/28/571717028.db2.gz ROHVCPNXIKXGDZ-BKPPORCPSA-N -1 0 188.223 0.637 10 0 ACAERM COc1ccc2c(n1)C[C@H](C(=O)[O-])C2 238401364 573455337 /nfs/dbraw/zinc/45/53/37/573455337.db2.gz FTRRYVLOYYEZGO-SSDOTTSWSA-N -1 0 193.202 0.890 10 0 ACAERM CC(C)(C)OC(=O)[C@H](O)CC(=O)[O-] 13551312 571745823 /nfs/dbraw/zinc/74/58/23/571745823.db2.gz YKFDZMSGGDGCTQ-RXMQYKEDSA-N -1 0 190.195 0.164 10 0 ACAERM O=C([O-])[C@@]1(CO)CCc2ccccc21 107264555 573456901 /nfs/dbraw/zinc/45/69/01/573456901.db2.gz AHCLFEJPXRZFCM-LLVKDONJSA-N -1 0 192.214 0.948 10 0 ACAERM Cc1cc[n+]([O-])c(C)c1[O-] 38522637 571764062 /nfs/dbraw/zinc/76/40/62/571764062.db2.gz WTLQWBXWBUCMDZ-UHFFFAOYSA-N -1 0 139.154 0.642 10 0 ACAERM C[C@@H](CC(=O)[O-])SC(N)=S 238403639 573456994 /nfs/dbraw/zinc/45/69/94/573456994.db2.gz SDFFHJRGMGZMHU-VKHMYHEASA-N -1 0 179.266 0.826 10 0 ACAERM C[C@@H]1C=C[C@@H](CC(=O)[O-])[C@@H]1CO 238403520 573457068 /nfs/dbraw/zinc/45/70/68/573457068.db2.gz NRKNIKBOYSGIMR-GJMOJQLCSA-N -1 0 170.208 0.892 10 0 ACAERM O=S(=O)([O-])/C=C/Cl 39206805 571909139 /nfs/dbraw/zinc/90/91/39/571909139.db2.gz GDCLCDLNVCJAMI-OWOJBTEDSA-N -1 0 142.563 0.584 10 0 ACAERM C[C@H](CC(=O)[O-])NC(=O)C(F)F 235447562 571909210 /nfs/dbraw/zinc/90/92/10/571909210.db2.gz CRBGCESZHZLLSM-GSVOUGTGSA-N -1 0 181.138 0.231 10 0 ACAERM CCC[C@H](O)[C@@](O)(CC)C(=O)[O-] 113849395 571943338 /nfs/dbraw/zinc/94/33/38/571943338.db2.gz QQQPTDHLZREJOV-XPUUQOCRSA-N -1 0 176.212 0.373 10 0 ACAERM CN1N(CC(=O)[O-])C(=O)CC12CCC2 257817896 573459382 /nfs/dbraw/zinc/45/93/82/573459382.db2.gz CLUAZHOAVRGLPA-UHFFFAOYSA-N -1 0 198.222 0.073 10 0 ACAERM C[C@H](CNC(=O)C(F)F)CC(=O)[O-] 235461493 571917144 /nfs/dbraw/zinc/91/71/44/571917144.db2.gz RTEMPDNYSDXEQB-BYPYZUCNSA-N -1 0 195.165 0.479 10 0 ACAERM CC[C@@]1(C)CC(=O)N(CC(=O)[O-])O1 257817948 573459403 /nfs/dbraw/zinc/45/94/03/573459403.db2.gz DVYXVERVQMOEPS-QMMMGPOBSA-N -1 0 187.195 0.404 10 0 ACAERM COC(=S)N=C([O-])OC 139497772 571919915 /nfs/dbraw/zinc/91/99/15/571919915.db2.gz LMKUSACNHXQRHT-UHFFFAOYSA-N -1 0 149.171 0.274 10 0 ACAERM CC1=N[C@H](CCC(=O)[O-])CO1 258033860 573459412 /nfs/dbraw/zinc/45/94/12/573459412.db2.gz GGGAVBQUTMUWCY-ZCFIWIBFSA-N -1 0 157.169 0.668 10 0 ACAERM O=C([O-])C[C@@H]1C=CC(F)(F)[C@H]1O 39317452 571922603 /nfs/dbraw/zinc/92/26/03/571922603.db2.gz JOFBYRHFWSCMLV-NJGYIYPDSA-N -1 0 178.134 0.643 10 0 ACAERM O=C([O-])c1cc2n(c1)CC[C@H](O)C2 687749932 571942566 /nfs/dbraw/zinc/94/25/66/571942566.db2.gz QCYSXVQKIURHMR-QMMMGPOBSA-N -1 0 181.191 0.493 10 0 ACAERM Cc1nnc2ncc(C(=O)[O-])cc2n1 40449338 571953519 /nfs/dbraw/zinc/95/35/19/571953519.db2.gz ZLJSWNYQNYNUGW-UHFFFAOYSA-N -1 0 190.162 0.426 10 0 ACAERM C[C@H](NC(=O)C(F)F)[C@H](C)C(=O)[O-] 235524417 571954308 /nfs/dbraw/zinc/95/43/08/571954308.db2.gz NTPUOBJQALKMFB-IMJSIDKUSA-N -1 0 195.165 0.477 10 0 ACAERM COc1nc(N)[n-]c(=S)n1 139662781 571954312 /nfs/dbraw/zinc/95/43/12/571954312.db2.gz RUDKQJCGEBUMCY-UHFFFAOYSA-N -1 0 158.186 0.125 10 0 ACAERM CCn1nncc1[C@@H](C)CC(=O)[O-] 300823331 571964062 /nfs/dbraw/zinc/96/40/62/571964062.db2.gz HIMZHOAQBRVVQY-LURJTMIESA-N -1 0 183.211 0.876 10 0 ACAERM CC1=N[C@@H](CCC(=O)[O-])CO1 258033856 573460674 /nfs/dbraw/zinc/46/06/74/573460674.db2.gz GGGAVBQUTMUWCY-LURJTMIESA-N -1 0 157.169 0.668 10 0 ACAERM CC(C)C[C@@H]1CN=C(C(=O)[O-])O1 258033833 573460694 /nfs/dbraw/zinc/46/06/94/573460694.db2.gz GFVXICWCWCQWFJ-ZCFIWIBFSA-N -1 0 171.196 0.914 10 0 ACAERM C[C@@H]1CC[C@@H]1[C@]1(C(=O)[O-])CCNC1=O 711446844 571971214 /nfs/dbraw/zinc/97/12/14/571971214.db2.gz ZMLNKIUOWLIDHM-MATHAZKKSA-N -1 0 197.234 0.623 10 0 ACAERM NOC[C@H](C(=O)[O-])c1ccc(F)cc1 257815700 573465180 /nfs/dbraw/zinc/46/51/80/573465180.db2.gz BSDSVMYROHEBQP-QMMMGPOBSA-N -1 0 199.181 0.884 10 0 ACAERM Cc1cc(C(=O)[O-])oc(=O)c1C 32214325 571972202 /nfs/dbraw/zinc/97/22/02/571972202.db2.gz XEQZCIANYDGNQE-UHFFFAOYSA-N -1 0 168.148 0.955 10 0 ACAERM COc1ccc([C@H](CO)C(=O)[O-])cc1 113944239 571972695 /nfs/dbraw/zinc/97/26/95/571972695.db2.gz YDSLUGFQUIFUAZ-VIFPVBQESA-N -1 0 196.202 0.856 10 0 ACAERM Cc1ccc2[nH]c(=O)cc([O-])c2n1 32220423 571972706 /nfs/dbraw/zinc/97/27/06/571972706.db2.gz HWDWMVZVQUPPEP-UHFFFAOYSA-N -1 0 176.175 0.937 10 0 ACAERM C[C@@H]1CC[C@H]1[C@@]1(C(=O)[O-])CCNC1=O 711446845 571972761 /nfs/dbraw/zinc/97/27/61/571972761.db2.gz ZMLNKIUOWLIDHM-XSSZXYGBSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])C1=CCC(O)C(=O)C1 100515516 571976078 /nfs/dbraw/zinc/97/60/78/571976078.db2.gz WGKIGGJOCSTODR-LURJTMIESA-N -1 0 156.137 0.204 10 0 ACAERM CC(C)[C@H](C)CNC(=O)CC(=O)[O-] 81114670 571976093 /nfs/dbraw/zinc/97/60/93/571976093.db2.gz IAWYATGMWZOKIF-SSDOTTSWSA-N -1 0 187.239 0.869 10 0 ACAERM Cc1[n-][nH]c(=O)c1N=O 39095943 571984878 /nfs/dbraw/zinc/98/48/78/571984878.db2.gz WGZDTSGMRXBPAC-STHAYSLISA-N -1 0 127.103 0.502 10 0 ACAERM Cc1cc(NC(=O)CCC(=O)[O-])on1 83342861 573471826 /nfs/dbraw/zinc/47/18/26/573471826.db2.gz MMVAVUMGIWAZRJ-UHFFFAOYSA-N -1 0 198.178 0.786 10 0 ACAERM CC(=O)[C@H](C)c1cc(=O)[n-]o1 107282912 573471903 /nfs/dbraw/zinc/47/19/03/573471903.db2.gz VORRZRHQKCPIAN-BYPYZUCNSA-N -1 0 155.153 0.660 10 0 ACAERM CC(=O)CCc1cc(=O)[n-]o1 107282918 573471935 /nfs/dbraw/zinc/47/19/35/573471935.db2.gz VIOXUCGFLKTAPE-UHFFFAOYSA-N -1 0 155.153 0.490 10 0 ACAERM CC(C)(C)OCCN/C=C\C(=O)[O-] 308594598 573477704 /nfs/dbraw/zinc/47/77/04/573477704.db2.gz XTLICANKMCUPSQ-PLNGDYQASA-N -1 0 187.239 0.989 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])CCC[C@@H]1C 83394026 573477827 /nfs/dbraw/zinc/47/78/27/573477827.db2.gz VVCLNBDJSLFGTL-RCOVLWMOSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])C(=O)Nc1ccc(O)cc1 13542647 571988562 /nfs/dbraw/zinc/98/85/62/571988562.db2.gz KVXFJHRDFQUGBX-UHFFFAOYSA-N -1 0 181.147 0.415 10 0 ACAERM O=C([O-])/C=C1\OC(=O)C=C1Cl 13542605 571988590 /nfs/dbraw/zinc/98/85/90/571988590.db2.gz SFCBHVZVBYAAIL-RQOWECAXSA-N -1 0 174.539 0.634 10 0 ACAERM CC(C)C[C@@H](C)[C@@H](NC=O)C(=O)[O-] 300854683 571989250 /nfs/dbraw/zinc/98/92/50/571989250.db2.gz FTHBJARCONTJMQ-HTQZYQBOSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)[C@H](O)Cn1ccc(C(=O)[O-])n1 300858174 571991280 /nfs/dbraw/zinc/99/12/80/571991280.db2.gz IMNPOYMWJKWCKR-MRVPVSSYSA-N -1 0 198.222 0.598 10 0 ACAERM COCC[C@@H](C)NC(=O)CC(=O)[O-] 81735582 571991281 /nfs/dbraw/zinc/99/12/81/571991281.db2.gz BTANVZQMDOONKS-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM CC(C)[C@@H](O)Cn1ccc(C(=O)[O-])n1 300858177 571991287 /nfs/dbraw/zinc/99/12/87/571991287.db2.gz IMNPOYMWJKWCKR-QMMMGPOBSA-N -1 0 198.222 0.598 10 0 ACAERM [O-]n1nnc2cc(CO)ccc21 39133635 571997515 /nfs/dbraw/zinc/99/75/15/571997515.db2.gz MAZRMNIQFNCZNF-UHFFFAOYSA-N -1 0 165.152 0.161 10 0 ACAERM C[C@](C(=O)[O-])(C1CC1)N1CCCC1=O 41888358 572000292 /nfs/dbraw/zinc/00/02/92/572000292.db2.gz AMOOHDPUFZKAPI-SNVBAGLBSA-N -1 0 197.234 0.862 10 0 ACAERM CCC1=C([O-])CSCC1=O 39213906 572000347 /nfs/dbraw/zinc/00/03/47/572000347.db2.gz DGFREQDFEYNKLD-UHFFFAOYSA-N -1 0 158.222 0.898 10 0 ACAERM CCOC1=NO[C@@H](CC(=O)[O-])C1 257819043 573481579 /nfs/dbraw/zinc/48/15/79/573481579.db2.gz FFCKZJANKCJQHE-RXMQYKEDSA-N -1 0 173.168 0.600 10 0 ACAERM NOC[C@@H](C(=O)[O-])c1ccccc1 257819591 573481593 /nfs/dbraw/zinc/48/15/93/573481593.db2.gz FJBKMPZPEFIQAB-MRVPVSSYSA-N -1 0 181.191 0.745 10 0 ACAERM CCOC(OCC)OCC(=O)[O-] 82112833 572014693 /nfs/dbraw/zinc/01/46/93/572014693.db2.gz OBVWXAXJUYUOAL-UHFFFAOYSA-N -1 0 178.184 0.444 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)N1CCNC1=O 130139577 573481753 /nfs/dbraw/zinc/48/17/53/573481753.db2.gz WJFPMMKHNQDIDX-ZETCQYMHSA-N -1 0 198.222 0.265 10 0 ACAERM Cc1n[nH]c2c1[C@H](C(=O)[O-])CC2 107297559 573485091 /nfs/dbraw/zinc/48/50/91/573485091.db2.gz WZCRGVRFLZLWGO-RXMQYKEDSA-N -1 0 166.180 0.833 10 0 ACAERM Cc1c([C@@H]2C[C@@H]2C(=O)[O-])cnn1C 86552744 573485102 /nfs/dbraw/zinc/48/51/02/573485102.db2.gz HREVYAAHTWWSNE-RQJHMYQMSA-N -1 0 180.207 0.917 10 0 ACAERM C[C@H](O)CCCn1cc(C(=O)[O-])nn1 308597159 573485122 /nfs/dbraw/zinc/48/51/22/573485122.db2.gz ZKTKQXZEFFPZFD-LURJTMIESA-N -1 0 199.210 0.137 10 0 ACAERM CC[C@H](O[C@@H]1CCOC1)C(=O)[O-] 82452535 572021471 /nfs/dbraw/zinc/02/14/71/572021471.db2.gz ZDYGWHFQCQPALN-RQJHMYQMSA-N -1 0 174.196 0.655 10 0 ACAERM O=c1[nH]ccnc1OC1CC1 713200720 572023764 /nfs/dbraw/zinc/02/37/64/572023764.db2.gz QSYUDABOEUQGDR-UHFFFAOYSA-N -1 0 152.153 0.311 10 0 ACAERM CCc1nnc(CN[C@@H](C)C(=O)[O-])o1 35389086 572023787 /nfs/dbraw/zinc/02/37/87/572023787.db2.gz IQMOBTYMVZNZOO-YFKPBYRVSA-N -1 0 199.210 0.195 10 0 ACAERM CCc1nnc(CNCCC(=O)[O-])o1 35386969 572024617 /nfs/dbraw/zinc/02/46/17/572024617.db2.gz CQUHWTWPIOGBEE-UHFFFAOYSA-N -1 0 199.210 0.196 10 0 ACAERM CC(C)[C@@H]1OC[C@H](CC(=O)[O-])O1 258678886 573490528 /nfs/dbraw/zinc/49/05/28/573490528.db2.gz MUMRVHHLDFEBAU-POYBYMJQSA-N -1 0 174.196 0.859 10 0 ACAERM O=C([O-])C1=NC[C@@H](C2CCC2)O1 258039905 573490616 /nfs/dbraw/zinc/49/06/16/573490616.db2.gz GMOXPPIJXHVFKF-LURJTMIESA-N -1 0 169.180 0.668 10 0 ACAERM CCC(C)(C)OC(=O)NC(N)=O 33640859 572027891 /nfs/dbraw/zinc/02/78/91/572027891.db2.gz HSAHGRJUNSBXSB-UHFFFAOYSA-N -1 0 174.200 0.980 10 0 ACAERM O=C([O-])c1cc2c(o1)OCCN2 75593765 572029387 /nfs/dbraw/zinc/02/93/87/572029387.db2.gz FUQJQEVRLQGZOW-UHFFFAOYSA-N -1 0 169.136 0.782 10 0 ACAERM C[C@@H]1Oc2ccoc2NC1=O 75595225 572029419 /nfs/dbraw/zinc/02/94/19/572029419.db2.gz ZHNGBXNLRJLDFK-BYPYZUCNSA-N -1 0 153.137 0.999 10 0 ACAERM O=c1[n-]c(=S)nc2n1CCS2 33841368 572036064 /nfs/dbraw/zinc/03/60/64/572036064.db2.gz MYNMBAKLXDARQM-UHFFFAOYSA-N -1 0 187.249 0.819 10 0 ACAERM CCc1c(O)nc(CCOC)[nH]c1=O 82473816 572036471 /nfs/dbraw/zinc/03/64/71/572036471.db2.gz CYAWWBUFCLGXMV-UHFFFAOYSA-N -1 0 198.222 0.227 10 0 ACAERM CCc1nc(NC(C)C)nc(=O)[n-]1 33827054 572036494 /nfs/dbraw/zinc/03/64/94/572036494.db2.gz CIECLHRLHFXCEF-UHFFFAOYSA-N -1 0 182.227 0.548 10 0 ACAERM O=C([O-])c1cssc1=O 33836058 572036501 /nfs/dbraw/zinc/03/65/01/572036501.db2.gz SUUFOXNXORQVOT-UHFFFAOYSA-N -1 0 162.191 0.868 10 0 ACAERM CCC[C@@H](C)[C@H](C(=O)[O-])N(C)C=O 82526373 572041440 /nfs/dbraw/zinc/04/14/40/572041440.db2.gz PUXZYJKQRYGLKM-HTQZYQBOSA-N -1 0 187.239 0.964 10 0 ACAERM CCN(C=O)[C@@](C)(C(=O)[O-])C(C)C 82526193 572041444 /nfs/dbraw/zinc/04/14/44/572041444.db2.gz ZRVIOSPKVPEQAN-SECBINFHSA-N -1 0 187.239 0.964 10 0 ACAERM CCN(C=O)C1(C(=O)[O-])CCC1 82526337 572041456 /nfs/dbraw/zinc/04/14/56/572041456.db2.gz WXVOVWSKYIMTBN-UHFFFAOYSA-N -1 0 171.196 0.472 10 0 ACAERM CC[C@@H](C)[C@H](C(=O)[O-])N(C=O)CC 82526268 572041458 /nfs/dbraw/zinc/04/14/58/572041458.db2.gz WYGGIHKQCDUWLB-HTQZYQBOSA-N -1 0 187.239 0.964 10 0 ACAERM CCCN(C=O)[C@@H](C(=O)[O-])C(C)C 82526625 572041494 /nfs/dbraw/zinc/04/14/94/572041494.db2.gz FOWVDNOXWCOAEK-MRVPVSSYSA-N -1 0 187.239 0.964 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])c1ccsc1 82526533 572041497 /nfs/dbraw/zinc/04/14/97/572041497.db2.gz UCEXQEIKWVHQME-SSDOTTSWSA-N -1 0 199.231 0.962 10 0 ACAERM CC[C@H](C(=O)[O-])N(C=O)C1CC1 82526746 572041514 /nfs/dbraw/zinc/04/15/14/572041514.db2.gz JGJFMFWVDZIYNM-SSDOTTSWSA-N -1 0 171.196 0.470 10 0 ACAERM COCC[C@@](C)(NC(C)=O)C(=O)[O-] 82525623 572041525 /nfs/dbraw/zinc/04/15/25/572041525.db2.gz REIJBQNTNVDKSK-MRVPVSSYSA-N -1 0 189.211 0.002 10 0 ACAERM CCCOCCO[C@H](C)C(=O)[O-] 82528150 572041877 /nfs/dbraw/zinc/04/18/77/572041877.db2.gz NLUUOFKWCQRADJ-SSDOTTSWSA-N -1 0 176.212 0.903 10 0 ACAERM CCC[C@@](C)(C(=O)[O-])N(C)C=O 82526341 572041911 /nfs/dbraw/zinc/04/19/11/572041911.db2.gz NWQZKTONMXUHCD-QMMMGPOBSA-N -1 0 173.212 0.718 10 0 ACAERM CCC[C@H](C)[C@@H](C(=O)[O-])N(C)C=O 82526372 572041912 /nfs/dbraw/zinc/04/19/12/572041912.db2.gz PUXZYJKQRYGLKM-YUMQZZPRSA-N -1 0 187.239 0.964 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])[C@H]1CC=CCC1 82526566 572041930 /nfs/dbraw/zinc/04/19/30/572041930.db2.gz XKHJWLKMWXCUCJ-IUCAKERBSA-N -1 0 197.234 0.884 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])c1cccs1 82526397 572042837 /nfs/dbraw/zinc/04/28/37/572042837.db2.gz HOOWBRASKNHTMA-SSDOTTSWSA-N -1 0 199.231 0.962 10 0 ACAERM CC(C)C[C@@](C)(NC=O)C(=O)[O-] 82526898 572042839 /nfs/dbraw/zinc/04/28/39/572042839.db2.gz GVBQKHKGTHCVEQ-MRVPVSSYSA-N -1 0 173.212 0.622 10 0 ACAERM CC(C)C[C@](C)(NC=O)C(=O)[O-] 82526897 572042852 /nfs/dbraw/zinc/04/28/52/572042852.db2.gz GVBQKHKGTHCVEQ-QMMMGPOBSA-N -1 0 173.212 0.622 10 0 ACAERM CN(C=O)[C@@H](CC(C)(C)C)C(=O)[O-] 82526514 572042855 /nfs/dbraw/zinc/04/28/55/572042855.db2.gz FZIDZWZLXDYAJE-ZETCQYMHSA-N -1 0 187.239 0.964 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N(C=O)C1CC1 82526737 572042867 /nfs/dbraw/zinc/04/28/67/572042867.db2.gz UJMXFENLNSOPBH-MRVPVSSYSA-N -1 0 185.223 0.716 10 0 ACAERM CCN(C=O)[C@H](CC(C)C)C(=O)[O-] 82526259 572042870 /nfs/dbraw/zinc/04/28/70/572042870.db2.gz VZFCQDNXVBZMCT-MRVPVSSYSA-N -1 0 187.239 0.964 10 0 ACAERM CC[C@@H](C)[C@H](C(=O)[O-])N(C)C=O 82526508 572042884 /nfs/dbraw/zinc/04/28/84/572042884.db2.gz MKNZDUGWQNLLAJ-RNFRBKRXSA-N -1 0 173.212 0.574 10 0 ACAERM CN1CCc2c(noc2C(=O)[O-])C1 107299623 573493007 /nfs/dbraw/zinc/49/30/07/573493007.db2.gz VUYUSVWTCIFYPG-UHFFFAOYSA-N -1 0 182.179 0.361 10 0 ACAERM C[P@]1(=O)CC[C@@H](C(=O)[O-])N1 196453832 572060422 /nfs/dbraw/zinc/06/04/22/572060422.db2.gz RQFVFPPONUMMMR-MFXDVPHUSA-N -1 0 163.113 0.341 10 0 ACAERM C[P@]1(=O)CC[C@H](C(=O)[O-])N1 196453812 572060439 /nfs/dbraw/zinc/06/04/39/572060439.db2.gz RQFVFPPONUMMMR-KNODYTOMSA-N -1 0 163.113 0.341 10 0 ACAERM CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)[O-] 34519038 572089569 /nfs/dbraw/zinc/08/95/69/572089569.db2.gz QGJZSKMPEQCFLI-HCWXCVPCSA-N -1 0 172.180 0.659 10 0 ACAERM CC1(C)C(C)(C)C1(O)C(=O)[O-] 34319841 572071953 /nfs/dbraw/zinc/07/19/53/572071953.db2.gz QSMYSSWXJOTBIJ-UHFFFAOYSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])[C@@H]1CCCN1Cl 34410690 572078368 /nfs/dbraw/zinc/07/83/68/572078368.db2.gz OBRKOYNVXRUADL-BYPYZUCNSA-N -1 0 149.577 0.689 10 0 ACAERM CCCOCCn1cc(C(=O)[O-])nn1 37024515 572078422 /nfs/dbraw/zinc/07/84/22/572078422.db2.gz YZUJTMONBYNDPU-UHFFFAOYSA-N -1 0 199.210 0.403 10 0 ACAERM CCCN(C)C(=O)C[C@H](C)C(=O)[O-] 258684301 573493724 /nfs/dbraw/zinc/49/37/24/573493724.db2.gz JNKQJSUQMVPJBQ-ZETCQYMHSA-N -1 0 187.239 0.966 10 0 ACAERM Nc1ccc(OCCO)c(C(=O)[O-])c1 37289735 572111277 /nfs/dbraw/zinc/11/12/77/572111277.db2.gz OOSFSFBFYVLLPJ-UHFFFAOYSA-N -1 0 197.190 0.338 10 0 ACAERM C[C@@H]1CC=NN1CC(=O)[O-] 34925044 572111767 /nfs/dbraw/zinc/11/17/67/572111767.db2.gz AMOYIVWYLRNKRP-RXMQYKEDSA-N -1 0 142.158 0.151 10 0 ACAERM O=CN1CCC(CC(=O)[O-])CC1 86573222 573493906 /nfs/dbraw/zinc/49/39/06/573493906.db2.gz DHFSRJBOFVZYBM-UHFFFAOYSA-N -1 0 171.196 0.330 10 0 ACAERM CC(=O)C(C)C(=O)[O-] 112962705 572189963 /nfs/dbraw/zinc/18/99/63/572189963.db2.gz VZFPWNFMHPBTPZ-ONEGZZNKSA-N -1 0 116.116 0.923 10 0 ACAERM O=C([O-])Cn1nnc(C2CCCC2)n1 258687885 573495171 /nfs/dbraw/zinc/49/51/71/573495171.db2.gz MNMMUMGGVRIJMK-UHFFFAOYSA-N -1 0 196.210 0.415 10 0 ACAERM COC/C(C)=C(\F)C(=O)[O-] 211851308 573495197 /nfs/dbraw/zinc/49/51/97/573495197.db2.gz KTWCCEOPLIQCNQ-PLNGDYQASA-N -1 0 148.133 0.961 10 0 ACAERM COC[C@H](C(=O)[O-])[C@H]1CCOC1 258042846 573495227 /nfs/dbraw/zinc/49/52/27/573495227.db2.gz HEZWEILTHORMQQ-BQBZGAKWSA-N -1 0 174.196 0.370 10 0 ACAERM COCCCOC(F)(F)C(=O)[O-] 37746785 572187407 /nfs/dbraw/zinc/18/74/07/572187407.db2.gz ZLRVWMBRRLYUOR-UHFFFAOYSA-N -1 0 184.138 0.717 10 0 ACAERM CNc1cc(C(=O)[O-])no1 107306179 573498196 /nfs/dbraw/zinc/49/81/96/573498196.db2.gz DOBVMMDCUPRXKG-UHFFFAOYSA-N -1 0 142.114 0.415 10 0 ACAERM O=C1[N-]O[C@H]2CCC[C@H]12 257821515 573498276 /nfs/dbraw/zinc/49/82/76/573498276.db2.gz DZZXGTYOIHETIH-WHFBIAKZSA-N -1 0 127.143 0.217 10 0 ACAERM COC(=O)NC(=O)NC(C)(C)C 238418036 573498300 /nfs/dbraw/zinc/49/83/00/573498300.db2.gz VMHJUHCUOPIFGC-UHFFFAOYSA-N -1 0 174.200 0.851 10 0 ACAERM COC(=O)NC(=O)CC(C)C 238417434 573498335 /nfs/dbraw/zinc/49/83/35/573498335.db2.gz LPGRTOAOTURVPG-UHFFFAOYSA-N -1 0 159.185 0.915 10 0 ACAERM C[C@](CN(F)F)(C(=O)[O-])N(F)F 393353763 572208198 /nfs/dbraw/zinc/20/81/98/572208198.db2.gz DXPDBGHDURSIDJ-BYPYZUCNSA-N -1 0 190.096 0.972 10 0 ACAERM CN(C)C(=O)CS/C=C\C(=O)[O-] 307980568 572343398 /nfs/dbraw/zinc/34/33/98/572343398.db2.gz NOWUONLVRKOHMV-ARJAWSKDSA-N -1 0 189.236 0.406 10 0 ACAERM CO[C@H](C)c1ncc(C(=O)[O-])cn1 86591231 573506066 /nfs/dbraw/zinc/50/60/66/573506066.db2.gz BWJZYPVBKFMLMW-RXMQYKEDSA-N -1 0 182.179 0.882 10 0 ACAERM CC(C)(Cn1ccnc1)C(=O)[O-] 86593551 573506124 /nfs/dbraw/zinc/50/61/24/573506124.db2.gz UPXKTWFPURFPLP-UHFFFAOYSA-N -1 0 168.196 0.994 10 0 ACAERM CC[S@@](=O)CC(C)(C)C(=O)[O-] 86595550 573506169 /nfs/dbraw/zinc/50/61/69/573506169.db2.gz JDVWNPOARZIVJD-NSHDSACASA-N -1 0 178.253 0.866 10 0 ACAERM CSc1c(C)nc(N)[nH]c1=O 76598499 572379618 /nfs/dbraw/zinc/37/96/18/572379618.db2.gz XNEMOGZJKLHDGN-UHFFFAOYSA-N -1 0 171.225 0.382 10 0 ACAERM CC(C)(Cn1ncccc1=O)C(=O)[O-] 86593633 573506260 /nfs/dbraw/zinc/50/62/60/573506260.db2.gz RTTRVTLRKOWLEW-UHFFFAOYSA-N -1 0 196.206 0.354 10 0 ACAERM O=C([O-])CC[C@H]1OCCC[C@@H]1O 76600242 572387264 /nfs/dbraw/zinc/38/72/64/572387264.db2.gz OGZMBGAOISFDOV-NKWVEPMBSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCc2ncccc21 258050447 573506435 /nfs/dbraw/zinc/50/64/35/573506435.db2.gz RFHQXPKHZLKIJD-ZETCQYMHSA-N -1 0 192.218 0.917 10 0 ACAERM O=C([O-])CC[C@@H]1CC[S@@](=O)C1 76601562 572395997 /nfs/dbraw/zinc/39/59/97/572395997.db2.gz MCCIGBNLBBMWPZ-KBUNVGBDSA-N -1 0 176.237 0.620 10 0 ACAERM C[C@@H]1C[C@H](O)[C@H](CC(=O)[O-])CO1 76600206 572396128 /nfs/dbraw/zinc/39/61/28/572396128.db2.gz DGGZGBJAKVVJAH-QYNIQEEDSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])C[C@H]1SCCC[C@@H]1O 76601529 572396191 /nfs/dbraw/zinc/39/61/91/572396191.db2.gz VXZVALGFRDNYLA-NTSWFWBYSA-N -1 0 176.237 0.718 10 0 ACAERM O=C([O-])[C@H]1CCC[S@@](=O)CC1 76601579 572396198 /nfs/dbraw/zinc/39/61/98/572396198.db2.gz MSFGSNNIRSELRM-KGFZYKRKSA-N -1 0 176.237 0.620 10 0 ACAERM O=C([O-])[C@H]1C[S@@](=O)CCC12CC2 76633124 572423972 /nfs/dbraw/zinc/42/39/72/572423972.db2.gz CIMOQKDTDPLQPL-SREIQFSDSA-N -1 0 188.248 0.620 10 0 ACAERM CN(C)c1nc(C(=O)[O-])co1 107326613 573512082 /nfs/dbraw/zinc/51/20/82/573512082.db2.gz XGWZFXHKPFYTPL-UHFFFAOYSA-N -1 0 156.141 0.439 10 0 ACAERM CCN1C(=O)C[C@H](C(=O)[O-])[C@H]1C(C)C 74236021 572437309 /nfs/dbraw/zinc/43/73/09/572437309.db2.gz SYPKGEUKKFHMEM-IONNQARKSA-N -1 0 199.250 0.964 10 0 ACAERM Cc1n[nH]cc1-n1cncc1C(=O)[O-] 76635292 572437316 /nfs/dbraw/zinc/43/73/16/572437316.db2.gz ZDSGVOCHXYPCQH-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM Cc1c(C(=O)[O-])ncn1-c1cn[nH]c1 76635296 572437323 /nfs/dbraw/zinc/43/73/23/572437323.db2.gz QIFZFPWAOCTTDK-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM Cc1nc(C2(C(=O)[O-])COC2)cs1 74236137 572437408 /nfs/dbraw/zinc/43/74/08/572437408.db2.gz LYDRQHFJMXWHPL-UHFFFAOYSA-N -1 0 199.231 0.804 10 0 ACAERM CN(CC(=O)[O-])CC(=O)C1CCCC1 74236067 572438091 /nfs/dbraw/zinc/43/80/91/572438091.db2.gz OGLRKAVYAIGTFW-UHFFFAOYSA-N -1 0 199.250 0.762 10 0 ACAERM Cc1ccc(CC(=O)[O-])c(C(=O)[O-])n1 76636299 572438094 /nfs/dbraw/zinc/43/80/94/572438094.db2.gz ATYQQPUAJKGAFM-UHFFFAOYSA-N -1 0 195.174 0.715 10 0 ACAERM O=C([O-])[C@@H]1CCc2ocnc21 107325807 573512314 /nfs/dbraw/zinc/51/23/14/573512314.db2.gz QFHFWNGDRWIKIA-SCSAIBSYSA-N -1 0 153.137 0.789 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2ccc(O)cc21 257821957 573512484 /nfs/dbraw/zinc/51/24/84/573512484.db2.gz GFERAVSJXAEFPF-SNVBAGLBSA-N -1 0 194.186 0.611 10 0 ACAERM O=C([O-])[C@H]1CCc2ocnc21 107325804 573512518 /nfs/dbraw/zinc/51/25/18/573512518.db2.gz QFHFWNGDRWIKIA-BYPYZUCNSA-N -1 0 153.137 0.789 10 0 ACAERM CC[C@@H](O)[NH2+][C@H](CC(C)C)C(=O)[O-] 238273378 572504173 /nfs/dbraw/zinc/50/41/73/572504173.db2.gz JDJNRQKXAKIBGT-HTQZYQBOSA-N -1 0 189.255 0.804 10 0 ACAERM O=C([O-])[C@@H](CO)C[C@@H]1CCCO1 107124739 572521455 /nfs/dbraw/zinc/52/14/55/572521455.db2.gz QKGPFQIUDALPRV-RQJHMYQMSA-N -1 0 174.196 0.249 10 0 ACAERM CCc1cc(C(=O)[O-])c(N)[nH]1 107326143 573513265 /nfs/dbraw/zinc/51/32/65/573513265.db2.gz UWLWMIDQCHNEOD-UHFFFAOYSA-N -1 0 154.169 0.858 10 0 ACAERM O=C([O-])[C@@H](O)CC[C@H]1CCCO1 84379461 572535680 /nfs/dbraw/zinc/53/56/80/572535680.db2.gz IGOBDJGEGOHGCB-RQJHMYQMSA-N -1 0 174.196 0.391 10 0 ACAERM CCC(=O)[C@H](CC)[NH2+][C@@H](C)C(=O)[O-] 238294306 572537194 /nfs/dbraw/zinc/53/71/94/572537194.db2.gz BBADSLSIAGNWCE-BQBZGAKWSA-N -1 0 187.239 0.807 10 0 ACAERM COC[C@@H](C(C)C)[C@H](O)C(=O)[O-] 87501693 572537230 /nfs/dbraw/zinc/53/72/30/572537230.db2.gz GBZQCSNNKPIYKO-BQBZGAKWSA-N -1 0 176.212 0.351 10 0 ACAERM Cn1[n-]c2c(c1=O)COCC2 107326133 573513975 /nfs/dbraw/zinc/51/39/75/573513975.db2.gz NFTHKCRUUPCXGV-UHFFFAOYSA-N -1 0 154.169 0.198 10 0 ACAERM COC[C@H](CC(=O)[O-])c1cn[nH]c1 74284128 572554515 /nfs/dbraw/zinc/55/45/15/572554515.db2.gz NXDKLYVNVKWRQZ-LURJTMIESA-N -1 0 184.195 0.614 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@]1(C)CCC(=O)O1 238422891 573513988 /nfs/dbraw/zinc/51/39/88/573513988.db2.gz FJPIRHNHDNBKPD-YLWLKBPMSA-N -1 0 172.180 0.803 10 0 ACAERM COc1c(C(=O)[O-])ncc(F)c1N 238423165 573514071 /nfs/dbraw/zinc/51/40/71/573514071.db2.gz HNJIEQJYJCZHBZ-UHFFFAOYSA-N -1 0 186.142 0.510 10 0 ACAERM CC(=O)O[C@H](C)/C(C)=C\C(=O)[O-] 215233808 573518760 /nfs/dbraw/zinc/51/87/60/573518760.db2.gz KQMLIEFRNBGINH-WWVFMHICSA-N -1 0 172.180 0.969 10 0 ACAERM COc1nccc(C=O)c1C(=O)[O-] 238424442 573518832 /nfs/dbraw/zinc/51/88/32/573518832.db2.gz UVOPQAKWLYTADA-UHFFFAOYSA-N -1 0 181.147 0.601 10 0 ACAERM CC/C=C\C(=O)N[C@@H](C)C(=O)[O-] 308075008 572615620 /nfs/dbraw/zinc/61/56/20/572615620.db2.gz DYTNZRGFMAOYPU-XSIKTDMUSA-N -1 0 171.196 0.542 10 0 ACAERM Cc1cn(C[C@H](C)C(=O)[O-])cn1 74334043 572654335 /nfs/dbraw/zinc/65/43/35/572654335.db2.gz KVWCNIHRXMGOQF-LURJTMIESA-N -1 0 168.196 0.912 10 0 ACAERM Nc1nc2ncc(C(=O)[O-])cc2o1 257827450 573530557 /nfs/dbraw/zinc/53/05/57/573530557.db2.gz HWCYUXJZKOWIOV-UHFFFAOYSA-N -1 0 179.135 0.503 10 0 ACAERM CC(C)[C@H]1OC[C@H](CC(=O)[O-])O1 258681855 573530576 /nfs/dbraw/zinc/53/05/76/573530576.db2.gz MUMRVHHLDFEBAU-XPUUQOCRSA-N -1 0 174.196 0.859 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCNC(=O)C1 107332914 573530601 /nfs/dbraw/zinc/53/06/01/573530601.db2.gz YVOGBBYHOQVUJO-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM CCn1ccn(C[C@@H](C)C(=O)[O-])c1=O 87665716 572663422 /nfs/dbraw/zinc/66/34/22/572663422.db2.gz NFDAVZUUIPCGMC-SSDOTTSWSA-N -1 0 198.222 0.390 10 0 ACAERM O=C([O-])C1(c2ccnc(CO)c2)CC1 214714927 572680597 /nfs/dbraw/zinc/68/05/97/572680597.db2.gz UEAYEISBUNVXCM-UHFFFAOYSA-N -1 0 193.202 0.690 10 0 ACAERM COC(=O)N(C=O)CCCC(=O)[O-] 238406545 572680625 /nfs/dbraw/zinc/68/06/25/572680625.db2.gz MCRYQLKDTAKWKW-UHFFFAOYSA-N -1 0 189.167 0.076 10 0 ACAERM CCCOCc1n[n-]c(=NN)s1 87694185 572680639 /nfs/dbraw/zinc/68/06/39/572680639.db2.gz NXRXEQDZLHRAHC-UHFFFAOYSA-N -1 0 188.256 0.750 10 0 ACAERM C[C@@H](CO)CSC/C=C/C(=O)[O-] 85137541 572680754 /nfs/dbraw/zinc/68/07/54/572680754.db2.gz SJTYXJQLTTWRDV-AIYRYJHASA-N -1 0 190.264 0.989 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCCNC1=O 107332931 573531648 /nfs/dbraw/zinc/53/16/48/573531648.db2.gz DFCOGQSRTYBKQE-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM CO[C@H](C)CCn1nn[n-]c1=S 308094364 572680864 /nfs/dbraw/zinc/68/08/64/572680864.db2.gz WUFCEMMCBFHCHS-RXMQYKEDSA-N -1 0 188.256 0.387 10 0 ACAERM Nc1nc2c(o1)CC[C@H]2C(=O)[O-] 107330825 573531670 /nfs/dbraw/zinc/53/16/70/573531670.db2.gz WOLJMNNLDQRMCH-GSVOUGTGSA-N -1 0 168.152 0.371 10 0 ACAERM CSc1cnc(=O)[nH]c1C(=O)[O-] 238434094 573535791 /nfs/dbraw/zinc/53/57/91/573535791.db2.gz VROWQMYWDNYISB-UHFFFAOYSA-N -1 0 186.192 0.602 10 0 ACAERM C[C@@H](Cc1ccc[n+]([O-])c1)C(=O)[O-] 257828578 573535370 /nfs/dbraw/zinc/53/53/70/573535370.db2.gz IKADQRJBYMSBHA-ZETCQYMHSA-N -1 0 181.191 0.583 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])OC(=O)C1(C)C 238433998 573535495 /nfs/dbraw/zinc/53/54/95/573535495.db2.gz WUXHQWZWEUPKLW-UHNVWZDZSA-N -1 0 172.180 0.659 10 0 ACAERM O=C([O-])c1ncc2c(n1)CSC2 257828142 573535496 /nfs/dbraw/zinc/53/54/96/573535496.db2.gz IEVRMTHKGKVBQR-UHFFFAOYSA-N -1 0 182.204 0.922 10 0 ACAERM C[C@@H]1CNc2nc(C(=O)[O-])cn2C1 107341845 573535595 /nfs/dbraw/zinc/53/55/95/573535595.db2.gz UDZZBYKXKLAPCX-RXMQYKEDSA-N -1 0 181.195 0.643 10 0 ACAERM C[C@H](C[C@@H]1CCCC(=O)N1)C(=O)[O-] 107347179 573535669 /nfs/dbraw/zinc/53/56/69/573535669.db2.gz JDCIMWZTUOCXGL-RQJHMYQMSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](N[C@H]1CO[N-]C1=O)c1ccco1 307628472 572730269 /nfs/dbraw/zinc/73/02/69/572730269.db2.gz KGVAVPPRYCWMTM-RQJHMYQMSA-N -1 0 196.206 0.360 10 0 ACAERM CC(C)N1C(=O)[C@@H](C(=O)[O-])CC12CC2 257828505 573535779 /nfs/dbraw/zinc/53/57/79/573535779.db2.gz IJUVOKAMPWEOIN-ZETCQYMHSA-N -1 0 197.234 0.861 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCC(=O)NC1 107347205 573536177 /nfs/dbraw/zinc/53/61/77/573536177.db2.gz GSBCAHYPLNYXQM-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])C[C@H](O)C1 238430531 573536224 /nfs/dbraw/zinc/53/62/24/573536224.db2.gz ZJVHVKWJANGZPW-LYFYHCNISA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])C[C@@H]1CCCc2nnnn21 107343866 573536323 /nfs/dbraw/zinc/53/63/23/573536323.db2.gz GVTHMPCSEPTMMT-YFKPBYRVSA-N -1 0 182.183 0.025 10 0 ACAERM CCn1ncc(N)c1C(=O)[S-] 258053775 573536346 /nfs/dbraw/zinc/53/63/46/573536346.db2.gz FUZDODAPEMECST-UHFFFAOYSA-N -1 0 171.225 0.555 10 0 ACAERM O=C([O-])c1nnc(NC2CC2)s1 107347158 573536475 /nfs/dbraw/zinc/53/64/75/573536475.db2.gz KTKAEQBDQUOAGJ-UHFFFAOYSA-N -1 0 185.208 0.811 10 0 ACAERM COc1c(CC(=O)[O-])cnn1C1CC1 258055474 573536572 /nfs/dbraw/zinc/53/65/72/573536572.db2.gz RTIFCWVNYGDYHB-UHFFFAOYSA-N -1 0 196.206 0.854 10 0 ACAERM C[C@H](O)[P@](=O)([O-])c1ccccc1 238431379 573536609 /nfs/dbraw/zinc/53/66/09/573536609.db2.gz FYIVDICMJVBIGL-SSDOTTSWSA-N -1 0 186.147 0.921 10 0 ACAERM COc1ncnc(OC)c1[S-] 220540515 573536695 /nfs/dbraw/zinc/53/66/95/573536695.db2.gz VFMPYDVQKIBQNB-UHFFFAOYSA-N -1 0 172.209 0.783 10 0 ACAERM CC(C)(C(=O)[O-])c1nnns1 259614734 573541586 /nfs/dbraw/zinc/54/15/86/573541586.db2.gz XHDZRTOKPYMQHJ-UHFFFAOYSA-N -1 0 173.197 0.295 10 0 ACAERM O=c1[n-]nc(C[C@H]2CCCO2)o1 83525696 573541646 /nfs/dbraw/zinc/54/16/46/573541646.db2.gz DZDUQEIILJYUIX-RXMQYKEDSA-N -1 0 170.168 0.497 10 0 ACAERM O=C1C[C@H](C2(C(=O)[O-])CCC2)CCN1 107365272 573545577 /nfs/dbraw/zinc/54/55/77/573545577.db2.gz IOFNKTNRBQDJOG-SSDOTTSWSA-N -1 0 197.234 0.768 10 0 ACAERM O=C1NCCC[C@@H]1C1(C(=O)[O-])CCC1 107365276 573545585 /nfs/dbraw/zinc/54/55/85/573545585.db2.gz ZKOKKMKSPRHZSX-ZETCQYMHSA-N -1 0 197.234 0.768 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CCC(=O)NC1 107367632 573545638 /nfs/dbraw/zinc/54/56/38/573545638.db2.gz XJTOPYTZOMLSLQ-APPZFPTMSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H](C(=O)[O-])c1nnc2c(n1)CCC2 257824753 573545862 /nfs/dbraw/zinc/54/58/62/573545862.db2.gz GXSHMWGFMKKOHX-YFKPBYRVSA-N -1 0 193.206 0.548 10 0 ACAERM O=C([O-])CN1CCC2(CC2)OC1=O 257825105 573545953 /nfs/dbraw/zinc/54/59/53/573545953.db2.gz HAUHAJQCFKUMFI-UHFFFAOYSA-N -1 0 185.179 0.446 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCOC1=O 238436672 573545981 /nfs/dbraw/zinc/54/59/81/573545981.db2.gz ORGMIEWLVKYUJL-CRCLSJGQSA-N -1 0 158.153 0.270 10 0 ACAERM CC(C)CNC(=O)C[C@@H](C)C(=O)[O-] 258767174 573546076 /nfs/dbraw/zinc/54/60/76/573546076.db2.gz PNCFVEXIRGVFER-SSDOTTSWSA-N -1 0 187.239 0.869 10 0 ACAERM O=C([O-])/C=C\NC[C@@H]1CCCCO1 308116007 572760306 /nfs/dbraw/zinc/76/03/06/572760306.db2.gz SKLUCWGHNMZESR-LGYSABEFSA-N -1 0 185.223 0.743 10 0 ACAERM CC(C)(C)[C@@H]1O[C@@H]1C(=O)[O-] 197391996 573549339 /nfs/dbraw/zinc/54/93/39/573549339.db2.gz LNFYAWJFWXZPOG-CRCLSJGQSA-N -1 0 144.170 0.885 10 0 ACAERM O=C1CC[C@@H](C2(C(=O)[O-])CCC2)CN1 107365265 573549439 /nfs/dbraw/zinc/54/94/39/573549439.db2.gz CLJWGPYTRRHFKP-SSDOTTSWSA-N -1 0 197.234 0.768 10 0 ACAERM O=C([O-])[C@H]1Cc2c(O)cc(F)cc2N1 107365104 573549443 /nfs/dbraw/zinc/54/94/43/573549443.db2.gz IVUDIDRVGDQREN-SSDOTTSWSA-N -1 0 197.165 0.953 10 0 ACAERM O=C([O-])[C@]1(O)CC[C@H]2C[C@H]21 107396784 573556961 /nfs/dbraw/zinc/55/69/61/573556961.db2.gz RRCBQNWVZVTGBI-BFHQHQDPSA-N -1 0 142.154 0.232 10 0 ACAERM CC(C)[C@@H]1CN(CC(=O)[O-])C(=O)N1 258773453 573557032 /nfs/dbraw/zinc/55/70/32/573557032.db2.gz LKQBFQSILBFJNS-LURJTMIESA-N -1 0 186.211 0.121 10 0 ACAERM C[C@H]1C[C@@](O)(CCC(=O)[O-])CO1 401976637 573557101 /nfs/dbraw/zinc/55/71/01/573557101.db2.gz VREYAZODLKXHRP-XPUUQOCRSA-N -1 0 174.196 0.391 10 0 ACAERM Cc1nc([C@@H]2CC[C@H](C(=O)[O-])O2)n[nH]1 223143771 573557226 /nfs/dbraw/zinc/55/72/26/573557226.db2.gz JGPZWTMGRSSGCW-NTSWFWBYSA-N -1 0 197.194 0.418 10 0 ACAERM Cn1ncnc1[C@@H]1CC[C@H](C(=O)[O-])O1 223148186 573557242 /nfs/dbraw/zinc/55/72/42/573557242.db2.gz NNPLGRIFIZDOFZ-NTSWFWBYSA-N -1 0 197.194 0.120 10 0 ACAERM O=C([O-])CC(=O)NCCC(F)F 307928305 572776892 /nfs/dbraw/zinc/77/68/92/572776892.db2.gz BBYNJTBDDTXPIH-UHFFFAOYSA-N -1 0 181.138 0.233 10 0 ACAERM Cn1ccc(-c2nc(=S)o[n-]2)n1 83574851 573557264 /nfs/dbraw/zinc/55/72/64/573557264.db2.gz KZOCCURQQLSAIM-UHFFFAOYSA-N -1 0 182.208 0.759 10 0 ACAERM O=C([O-])/C=C\NCC[C@@H]1CCOC1 308127352 572776956 /nfs/dbraw/zinc/77/69/56/572776956.db2.gz BWCQDQBKDYTUBA-ZTHSNPKKSA-N -1 0 185.223 0.601 10 0 ACAERM O=C([O-])c1occc1CNC1COC1 236474417 572777006 /nfs/dbraw/zinc/77/70/06/572777006.db2.gz NZJYBXDXOYESJM-UHFFFAOYSA-N -1 0 197.190 0.466 10 0 ACAERM O=C([O-])c1cn(CCCF)ccc1=O 236473529 572777033 /nfs/dbraw/zinc/77/70/33/572777033.db2.gz MYFGRQVNQGWJQW-UHFFFAOYSA-N -1 0 199.181 0.906 10 0 ACAERM COC(OC)(OC)[C@H](F)C(=O)[O-] 307928183 572777040 /nfs/dbraw/zinc/77/70/40/572777040.db2.gz QIAQBIFAHICFOG-SCSAIBSYSA-N -1 0 182.147 0.002 10 0 ACAERM O=C([O-])/C=C\NCC1(O)CCCC1 308118264 572777784 /nfs/dbraw/zinc/77/77/84/572777784.db2.gz XGXULNPCXZKKLA-UTCJRWHESA-N -1 0 185.223 0.479 10 0 ACAERM CCC[C@@H](O)CN/C=C\C(=O)[O-] 307929415 572777876 /nfs/dbraw/zinc/77/78/76/572777876.db2.gz ANWIFCQHZNMJQS-IQXGSHKSSA-N -1 0 173.212 0.335 10 0 ACAERM CC[C@H]1C[C@]1(OC(C)=O)C(=O)[O-] 238267694 573559562 /nfs/dbraw/zinc/55/95/62/573559562.db2.gz VMUPHZCKTXBKGZ-POYBYMJQSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])COc1cnsc1 258776307 573559612 /nfs/dbraw/zinc/55/96/12/573559612.db2.gz XCMFSXNATQBSMN-UHFFFAOYSA-N -1 0 159.166 0.607 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2CCCCN2C1=O 258060301 573559616 /nfs/dbraw/zinc/55/96/16/573559616.db2.gz SMIAZWSOZOTEFY-HTQZYQBOSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])c1cc(-c2cc[nH]n2)no1 75405698 573559665 /nfs/dbraw/zinc/55/96/65/573559665.db2.gz SCDBWPGZCFGOFS-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM Cn1cc(C2CC2)nc1CC(=O)[O-] 75408317 573559730 /nfs/dbraw/zinc/55/97/30/573559730.db2.gz FTMXHDCWJBGALU-UHFFFAOYSA-N -1 0 180.207 0.925 10 0 ACAERM CN(C)Cc1coc(C(=O)[O-])n1 258060440 573559732 /nfs/dbraw/zinc/55/97/32/573559732.db2.gz GESLTEOXYXWYHP-UHFFFAOYSA-N -1 0 170.168 0.434 10 0 ACAERM CN1C(=O)[C@@H](C(C)(C)C)C[C@H]1C(=O)[O-] 258060768 573559802 /nfs/dbraw/zinc/55/98/02/573559802.db2.gz KTDVQJXXZCXONA-BQBZGAKWSA-N -1 0 199.250 0.964 10 0 ACAERM Cn1ccc(-c2noc(=O)[n-]2)n1 83574273 573559876 /nfs/dbraw/zinc/55/98/76/573559876.db2.gz LUCMLGUZWWTHJK-UHFFFAOYSA-N -1 0 166.140 0.176 10 0 ACAERM O=C([O-])[C@H](OCCO)C1CCC1 236509600 572795302 /nfs/dbraw/zinc/79/53/02/572795302.db2.gz LWAPOLMJDBCGLX-SSDOTTSWSA-N -1 0 174.196 0.249 10 0 ACAERM CO[C@@H]1C[C@H](N/C=C/C(=O)[O-])C1(C)C 234847913 572798166 /nfs/dbraw/zinc/79/81/66/572798166.db2.gz ZYGWACYIJVOFMZ-ODAVYXMRSA-N -1 0 199.250 0.988 10 0 ACAERM Oc1n[n-]ccc1=S 141672033 572798171 /nfs/dbraw/zinc/79/81/71/572798171.db2.gz BDVVMJSHVQBVNM-UHFFFAOYSA-N -1 0 128.156 0.432 10 0 ACAERM CCC1C(=O)C(=O)O[C@H]1CC(=O)[O-] 145130488 573561282 /nfs/dbraw/zinc/56/12/82/573561282.db2.gz GSGNLXOKFZTBJS-YFKPBYRVSA-N -1 0 186.163 0.609 10 0 ACAERM COCCc1cn(C)cc1CC(=O)[O-] 75123698 572814458 /nfs/dbraw/zinc/81/44/58/572814458.db2.gz GMJLZRGADRPASW-UHFFFAOYSA-N -1 0 197.234 0.841 10 0 ACAERM Cc1coc(-n2ccnc2C(=O)[O-])n1 75394799 572839773 /nfs/dbraw/zinc/83/97/73/572839773.db2.gz QCKYJYRGEYJNSW-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM C[C@H]1[C@@H](CCC(=O)[O-])C(=O)CCN1C 75125030 572828778 /nfs/dbraw/zinc/82/87/78/572828778.db2.gz DSTUVMGPWYMIQB-JGVFFNPUSA-N -1 0 199.250 0.761 10 0 ACAERM CCn1oc(=O)c(C)c1C(=O)[O-] 71494473 572834891 /nfs/dbraw/zinc/83/48/91/572834891.db2.gz UFHZCOJKFSOLPO-UHFFFAOYSA-N -1 0 171.152 0.468 10 0 ACAERM Cc1cc2c(cc1N)C[C@H](C(=O)[O-])O2 75396977 572838259 /nfs/dbraw/zinc/83/82/59/572838259.db2.gz DOWUFJYCAVVLIK-SECBINFHSA-N -1 0 193.202 0.965 10 0 ACAERM NO[C@H](CCc1ccccc1)C(=O)[O-] 77252485 572838358 /nfs/dbraw/zinc/83/83/58/572838358.db2.gz DCEPURSMWZEUDX-SECBINFHSA-N -1 0 195.218 0.963 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)[C@H](C)[C@H]2S1 56870966 572839703 /nfs/dbraw/zinc/83/97/03/572839703.db2.gz MEQOGUDGTVJOFC-CLTAVNFZSA-N -1 0 199.231 0.854 10 0 ACAERM COC(=O)c1cc[nH]c(=O)c1[O-] 258062587 573562975 /nfs/dbraw/zinc/56/29/75/573562975.db2.gz SUDLWQBHNNUVTG-UHFFFAOYSA-N -1 0 169.136 0.279 10 0 ACAERM O=c1[n-]nc(-c2csnn2)o1 83592484 573563678 /nfs/dbraw/zinc/56/36/78/573563678.db2.gz XZPZSQSKSHWOLW-UHFFFAOYSA-N -1 0 170.153 0.294 10 0 ACAERM NC(=O)/C(F)=C/SCC(=O)[O-] 75568974 572868575 /nfs/dbraw/zinc/86/85/75/572868575.db2.gz DUYJSIPOHYRLDJ-IWQZZHSRSA-N -1 0 179.172 0.100 10 0 ACAERM O=C([O-])c1cc(C(=O)C2CC2)[nH]n1 77597408 572871426 /nfs/dbraw/zinc/87/14/26/572871426.db2.gz RGNZFWHWWYYRGJ-UHFFFAOYSA-N -1 0 180.163 0.701 10 0 ACAERM CC(C)OC(=O)[C@H](O)[C@H](C)C(=O)[O-] 75579498 572872462 /nfs/dbraw/zinc/87/24/62/572872462.db2.gz IXAAVKAZZILDEH-NTSWFWBYSA-N -1 0 190.195 0.020 10 0 ACAERM O=C([O-])c1nc(-c2nccs2)no1 75623772 572892162 /nfs/dbraw/zinc/89/21/62/572892162.db2.gz IHLIHHHOYVAQAS-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM CC[C@@H](C)O[N-]C(=O)C1COC1 307978595 572892189 /nfs/dbraw/zinc/89/21/89/572892189.db2.gz NFFXYHRPHUBTKD-ZCFIWIBFSA-N -1 0 173.212 0.479 10 0 ACAERM C[C@@H](OCCCCC(N)=O)C(=O)[O-] 308171430 572892213 /nfs/dbraw/zinc/89/22/13/572892213.db2.gz CNZUTGKHTPNAJX-ZCFIWIBFSA-N -1 0 189.211 0.132 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CCSC1 107400915 573568169 /nfs/dbraw/zinc/56/81/69/573568169.db2.gz LKZLMEZEHQCWIY-UHNVWZDZSA-N -1 0 162.210 0.185 10 0 ACAERM CCCn1c(C(=O)[O-])cnc1OC 75586989 572892027 /nfs/dbraw/zinc/89/20/27/572892027.db2.gz PAFSMBXJBGVIKN-UHFFFAOYSA-N -1 0 184.195 1.000 10 0 ACAERM C[C@H]1Oc2cc(C(=O)[O-])oc2NC1=O 75593191 572892032 /nfs/dbraw/zinc/89/20/32/572892032.db2.gz CBILXGBHTHGWHD-GSVOUGTGSA-N -1 0 197.146 0.697 10 0 ACAERM CCn1c(C(=O)[O-])cnc1OC 75586979 572892046 /nfs/dbraw/zinc/89/20/46/572892046.db2.gz PAEKDIROOJJBCE-UHFFFAOYSA-N -1 0 170.168 0.610 10 0 ACAERM CCC[C@](O)(C1CC1)S(=O)(=O)[O-] 308171354 572892085 /nfs/dbraw/zinc/89/20/85/572892085.db2.gz CMKAYNADYHZWFK-SSDOTTSWSA-N -1 0 194.252 0.773 10 0 ACAERM C[C@H]1CC[C@H](C)C1(O)C(=O)[O-] 107400049 573569553 /nfs/dbraw/zinc/56/95/53/573569553.db2.gz XOULMTJYXLWGBP-WDSKDSINSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1C[C@@H](C)C(=O)O1 238433470 573569571 /nfs/dbraw/zinc/56/95/71/573569571.db2.gz BOFBIERYOHPYDG-SRQIZXRXSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@@H](Cc1ccnc(CO)c1)C(=O)[O-] 214792644 572898368 /nfs/dbraw/zinc/89/83/68/572898368.db2.gz OJWFXNCQOQLSJP-ZETCQYMHSA-N -1 0 195.218 0.837 10 0 ACAERM Cn1scc(C(=O)[O-])c1=O 257832545 573572985 /nfs/dbraw/zinc/57/29/85/573572985.db2.gz AADQFPKUCHDWDF-UHFFFAOYSA-N -1 0 159.166 0.145 10 0 ACAERM CC1CN(c2cnn(CC(=O)[O-])c2)C1 86684344 573573015 /nfs/dbraw/zinc/57/30/15/573573015.db2.gz VMKWUCJCKOGSQK-UHFFFAOYSA-N -1 0 195.222 0.424 10 0 ACAERM COc1c[nH+][n-]c2nc(C(=O)[O-])cc1-2 257832418 573573156 /nfs/dbraw/zinc/57/31/56/573573156.db2.gz JSKGPHMJIJOSOL-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM CCOC[C@@H](O)C[C@H](CC)C(=O)[O-] 86338791 572917112 /nfs/dbraw/zinc/91/71/12/572917112.db2.gz AVFJXAXJWDRJRK-YUMQZZPRSA-N -1 0 190.239 0.885 10 0 ACAERM CC[C@H](C[C@H](O)COC)C(=O)[O-] 86338718 572917172 /nfs/dbraw/zinc/91/71/72/572917172.db2.gz MOKNSKOKAVXISQ-RQJHMYQMSA-N -1 0 176.212 0.495 10 0 ACAERM COC[C@H](O)C[C@@H](C)C(=O)[O-] 86338089 572917223 /nfs/dbraw/zinc/91/72/23/572917223.db2.gz HKEHAGCQQKPZDW-PHDIDXHHSA-N -1 0 162.185 0.105 10 0 ACAERM CCOC[C@H](O)CC1(C(=O)[O-])CC1 86350427 572926081 /nfs/dbraw/zinc/92/60/81/572926081.db2.gz VUVQKMXAMUCYAI-SSDOTTSWSA-N -1 0 188.223 0.639 10 0 ACAERM CCOC[C@@H](O)CC1(C(=O)[O-])CC1 86350429 572926103 /nfs/dbraw/zinc/92/61/03/572926103.db2.gz VUVQKMXAMUCYAI-ZETCQYMHSA-N -1 0 188.223 0.639 10 0 ACAERM CC(C)Nc1cnn(CC(=O)[O-])c1 86684340 573574867 /nfs/dbraw/zinc/57/48/67/573574867.db2.gz VKAHMGYMOZGOBO-UHFFFAOYSA-N -1 0 183.211 0.788 10 0 ACAERM Nc1ccc2[nH]c(CC(=O)[O-])nc2c1 76004874 572930185 /nfs/dbraw/zinc/93/01/85/572930185.db2.gz ZNURCLFXWVJGDF-UHFFFAOYSA-N -1 0 191.190 0.772 10 0 ACAERM COc1cnn(C[C@@H](C)C(=O)[O-])c1 308204688 572933405 /nfs/dbraw/zinc/93/34/05/572933405.db2.gz XQOAHODUVXAMEV-ZCFIWIBFSA-N -1 0 184.195 0.612 10 0 ACAERM C[C@H](C(=O)[O-])[S@@](=O)CCCF 88026542 572933410 /nfs/dbraw/zinc/93/34/10/572933410.db2.gz IXXGXPSQDKGSCB-BLTYZCFWSA-N -1 0 182.216 0.568 10 0 ACAERM O=C([O-])COCCn1cccc1 86433620 572937452 /nfs/dbraw/zinc/93/74/52/572937452.db2.gz KHVHMOMXNBGCIP-UHFFFAOYSA-N -1 0 169.180 0.589 10 0 ACAERM CC(=O)OC/C=C/CC(=O)[O-] 238133724 572940008 /nfs/dbraw/zinc/94/00/08/572940008.db2.gz AYDSRNAAGKMUQL-NSCUHMNNSA-N -1 0 158.153 0.580 10 0 ACAERM C[NH+](C)CCNc1ccc(C(=O)[O-])o1 50907857 573576662 /nfs/dbraw/zinc/57/66/62/573576662.db2.gz NNFPLCIUWYNKOU-UHFFFAOYSA-N -1 0 198.222 0.951 10 0 ACAERM NC(=O)Cc1ccc(N)c([S-])c1 259114112 573576687 /nfs/dbraw/zinc/57/66/87/573576687.db2.gz GQNJLIIXSGFRCO-UHFFFAOYSA-N -1 0 182.248 0.585 10 0 ACAERM CC1=C2C=C(C(=O)[O-])S[C@@H]2NN1 95931147 573576759 /nfs/dbraw/zinc/57/67/59/573576759.db2.gz ICSQCUCGKDBBQI-XINAWCOVSA-N -1 0 184.220 0.623 10 0 ACAERM Cc1nn(C)c(C)c1C[C@H](O)C(=O)[O-] 76164097 572947908 /nfs/dbraw/zinc/94/79/08/572947908.db2.gz NIGXLRJQERCNMW-QMMMGPOBSA-N -1 0 198.222 0.025 10 0 ACAERM Cc1nc([C@@H](O)C(=O)[O-])oc1C 76163877 572947919 /nfs/dbraw/zinc/94/79/19/572947919.db2.gz CTDCUKFNPBEBBX-RXMQYKEDSA-N -1 0 171.152 0.409 10 0 ACAERM O=C([O-])[C@@H](O)c1ccnn1C1CC1 76163836 572947939 /nfs/dbraw/zinc/94/79/39/572947939.db2.gz JLWOGWNXCDSBMG-ZETCQYMHSA-N -1 0 182.179 0.336 10 0 ACAERM CC(C)(C)n1nccc1[C@@H](O)C(=O)[O-] 76163845 572948737 /nfs/dbraw/zinc/94/87/37/572948737.db2.gz KEGNSODNYSOJRF-SSDOTTSWSA-N -1 0 198.222 0.756 10 0 ACAERM CC1=C(C(=O)[O-])CC(=O)N1C(C)C 58520223 572952780 /nfs/dbraw/zinc/95/27/80/572952780.db2.gz FCICRHRSNGNRDH-UHFFFAOYSA-N -1 0 183.207 0.986 10 0 ACAERM CCc1nc(CC(=O)[O-])co1 58517699 572952787 /nfs/dbraw/zinc/95/27/87/572952787.db2.gz STWQOZWGOFUZSN-UHFFFAOYSA-N -1 0 155.153 0.864 10 0 ACAERM Cc1cccc([C@H](NN)C(=O)[O-])c1 58519498 572952856 /nfs/dbraw/zinc/95/28/56/572952856.db2.gz HUZYDIOLUUHGHK-QMMMGPOBSA-N -1 0 180.207 0.584 10 0 ACAERM C[C@@](NN)(C(=O)[O-])c1ccccc1 58519524 572952867 /nfs/dbraw/zinc/95/28/67/572952867.db2.gz XIPZCYATKYKXIV-VIFPVBQESA-N -1 0 180.207 0.450 10 0 ACAERM CC(C)C[NH+](CC(=O)[O-])CC(=O)[O-] 58520776 572952883 /nfs/dbraw/zinc/95/28/83/572952883.db2.gz YMIIFCSWKDKVSQ-UHFFFAOYSA-N -1 0 189.211 0.114 10 0 ACAERM CC(C)[C@@H]1NC(=O)[C@@H]1CCC(=O)[O-] 238166213 572960994 /nfs/dbraw/zinc/96/09/94/572960994.db2.gz JHJQZMDCCROYDS-SVRRBLITSA-N -1 0 185.223 0.622 10 0 ACAERM CCCCN(C)C(=O)/C=C\C(=O)[O-] 199681418 572961067 /nfs/dbraw/zinc/96/10/67/572961067.db2.gz VEXXWBJJHBWWIM-WAYWQWQTSA-N -1 0 185.223 0.886 10 0 ACAERM COC[S@@](=O)C(C)(C)C(=O)[O-] 88108837 572966701 /nfs/dbraw/zinc/96/67/01/572966701.db2.gz RPZPCTRCRPOBEM-NSHDSACASA-N -1 0 180.225 0.202 10 0 ACAERM CC(=O)OCc1cnc(C(=O)[O-])cn1 238173830 572966815 /nfs/dbraw/zinc/96/68/15/572966815.db2.gz NTVUQQXIUCLDMT-UHFFFAOYSA-N -1 0 196.162 0.238 10 0 ACAERM C[C@](O)(CC(F)F)C(=O)[O-] 238442229 573585654 /nfs/dbraw/zinc/58/56/54/573585654.db2.gz RKODEFGIEHTHGB-YFKPBYRVSA-N -1 0 154.112 0.477 10 0 ACAERM O=C([O-])c1nc(CNC2CC2)co1 258066267 573585667 /nfs/dbraw/zinc/58/56/67/573585667.db2.gz GPDWIVIXWGDIJZ-UHFFFAOYSA-N -1 0 182.179 0.625 10 0 ACAERM CC1(C)C[C@H]2CC(=O)N2[C@H]1C(=O)[O-] 238241074 572998844 /nfs/dbraw/zinc/99/88/44/572998844.db2.gz OPPJCNRXEWZKCL-VDTYLAMSSA-N -1 0 183.207 0.470 10 0 ACAERM CC(=O)O[C@@H](CCF)C(=O)[O-] 238179513 572968565 /nfs/dbraw/zinc/96/85/65/572968565.db2.gz HNHBHOLNRRCOMQ-YFKPBYRVSA-N -1 0 164.132 0.362 10 0 ACAERM CC(C)[C@@H]1C[C@@H](C(=O)[O-])OC1=O 113277620 572998960 /nfs/dbraw/zinc/99/89/60/572998960.db2.gz VJXQUVFBQYEZLQ-WDSKDSINSA-N -1 0 172.180 0.659 10 0 ACAERM CC(C)[C@H]1C[C@H](C(=O)[O-])OC1=O 113277619 572998701 /nfs/dbraw/zinc/99/87/01/572998701.db2.gz VJXQUVFBQYEZLQ-PHDIDXHHSA-N -1 0 172.180 0.659 10 0 ACAERM CC(C)n1[n-]cc(CCO)c1=O 257917626 572999066 /nfs/dbraw/zinc/99/90/66/572999066.db2.gz IVZROZCIAQXXJE-UHFFFAOYSA-N -1 0 170.212 0.704 10 0 ACAERM COCCCc1nc(CC(=O)[O-])co1 257918700 572999937 /nfs/dbraw/zinc/99/99/37/572999937.db2.gz FZNNPOUUXHAHPP-UHFFFAOYSA-N -1 0 199.206 0.881 10 0 ACAERM O=C([O-])C[C@@H]1CN=C(C2CC2)O1 257918533 573000118 /nfs/dbraw/zinc/00/01/18/573000118.db2.gz AOKSCLPICMTPBU-ZCFIWIBFSA-N -1 0 169.180 0.668 10 0 ACAERM Cc1ccc(C(=O)[O-])c(O)c1N 113313418 573000159 /nfs/dbraw/zinc/00/01/59/573000159.db2.gz FFGZUEIQULYEBS-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM NNc1ccc(O)c(C(=O)[O-])c1 104538303 573000238 /nfs/dbraw/zinc/00/02/38/573000238.db2.gz VTRISIOIUDLLIZ-UHFFFAOYSA-N -1 0 168.152 0.376 10 0 ACAERM NNc1cccnc1C(=O)[O-] 104544043 573000307 /nfs/dbraw/zinc/00/03/07/573000307.db2.gz RQVSJSMHJXMBQD-UHFFFAOYSA-N -1 0 153.141 0.065 10 0 ACAERM Cn1nccc1[C@@H]1CC[C@@H]1C(=O)[O-] 87924781 573010212 /nfs/dbraw/zinc/01/02/12/573010212.db2.gz FXOGLZDLXCZSME-RQJHMYQMSA-N -1 0 180.207 0.998 10 0 ACAERM CC1(C)[C@]2(C)C(=O)O[C@]12C(=O)[O-] 238252501 573014298 /nfs/dbraw/zinc/01/42/98/573014298.db2.gz ALQDLZYHSJJTBL-JGVFFNPUSA-N -1 0 170.164 0.413 10 0 ACAERM O=C([O-])Cn1nnnc1C1CCCC1 82385927 573014326 /nfs/dbraw/zinc/01/43/26/573014326.db2.gz WDKRUYNJBUYBQO-UHFFFAOYSA-N -1 0 196.210 0.415 10 0 ACAERM Cn1cc(C(=O)[O-])nc1N1CCCC1 257924742 573014344 /nfs/dbraw/zinc/01/43/44/573014344.db2.gz SAIQAZXPOSKNFB-UHFFFAOYSA-N -1 0 195.222 0.719 10 0 ACAERM CC/C(=C\CN1CC(OC)C1)C(=O)[O-] 308476037 573014574 /nfs/dbraw/zinc/01/45/74/573014574.db2.gz DTOOCXOKRNCDSV-XBXARRHUSA-N -1 0 199.250 0.738 10 0 ACAERM CC(C)OC(=O)NC/C=C/C(=O)[O-] 308222728 573014581 /nfs/dbraw/zinc/01/45/81/573014581.db2.gz PDHACQRTKPPXTA-ONEGZZNKSA-N -1 0 187.195 0.762 10 0 ACAERM CC/C(=C/CN1CC(OC)C1)C(=O)[O-] 308476038 573015484 /nfs/dbraw/zinc/01/54/84/573015484.db2.gz DTOOCXOKRNCDSV-YWEYNIOJSA-N -1 0 199.250 0.738 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])CC(=O)N1C1CC1 259519307 573588236 /nfs/dbraw/zinc/58/82/36/573588236.db2.gz VFJWYOOMXJYWII-FSPLSTOPSA-N -1 0 183.207 0.470 10 0 ACAERM Cn1cc(-c2n[n-]c(=NN)s2)cn1 104569967 573020256 /nfs/dbraw/zinc/02/02/56/573020256.db2.gz UDZYFYSCWRUDGX-UHFFFAOYSA-N -1 0 196.239 0.224 10 0 ACAERM Cn1c2c(cc(C(=O)[O-])c1=O)COC2 257833671 573591362 /nfs/dbraw/zinc/59/13/62/573591362.db2.gz KBQDWMNYHJSTLZ-UHFFFAOYSA-N -1 0 195.174 0.114 10 0 ACAERM CC1(C)N=CN(C(C)(C)C(=O)[O-])C1=O 238255593 573023621 /nfs/dbraw/zinc/02/36/21/573023621.db2.gz ZFMDMHNXVGPXLX-UHFFFAOYSA-N -1 0 198.222 0.499 10 0 ACAERM CCOC1=CN[C@H](C(=O)[O-])C1 238254593 573024814 /nfs/dbraw/zinc/02/48/14/573024814.db2.gz JMKPVUZPBRUVJH-LURJTMIESA-N -1 0 157.169 0.311 10 0 ACAERM O=COC1(C(=O)[O-])CCCCC1 113704810 573024853 /nfs/dbraw/zinc/02/48/53/573024853.db2.gz ZUHYQWSJGCJLCB-UHFFFAOYSA-N -1 0 172.180 0.947 10 0 ACAERM CC(C)C(NC=O)(C(=O)[O-])C(C)C 308229598 573025012 /nfs/dbraw/zinc/02/50/12/573025012.db2.gz SGFVQRSVMMBMOO-UHFFFAOYSA-N -1 0 187.239 0.868 10 0 ACAERM Cn1c(C[NH2+]C2CC2)cnc1C(=O)[O-] 258202950 573025066 /nfs/dbraw/zinc/02/50/66/573025066.db2.gz OFZDOIYCYKONNZ-UHFFFAOYSA-N -1 0 195.222 0.370 10 0 ACAERM C[C@@H]1C(=O)C[C@H](C(=O)[O-])[C@@H]1C 238454934 573591446 /nfs/dbraw/zinc/59/14/46/573591446.db2.gz BKVGSAITHAIDKM-SRQIZXRXSA-N -1 0 156.181 0.932 10 0 ACAERM N[C@@H](CC1CC1)c1nc(C(=O)[O-])no1 308478989 573027178 /nfs/dbraw/zinc/02/71/78/573027178.db2.gz MAUDJRRZHRBFJE-YFKPBYRVSA-N -1 0 197.194 0.568 10 0 ACAERM O=C([O-])c1noc2c1CCOC2 82401672 573027361 /nfs/dbraw/zinc/02/73/61/573027361.db2.gz VETPTNLPIYJFGS-UHFFFAOYSA-N -1 0 169.136 0.446 10 0 ACAERM O=S(=O)([O-])C(F)(F)CF 113815113 573027363 /nfs/dbraw/zinc/02/73/63/573027363.db2.gz VEVWMULHSNRBKL-UHFFFAOYSA-N -1 0 164.104 0.437 10 0 ACAERM CC(C)CN1C(=O)CC(C(=O)[O-])=C1N 104576376 573027461 /nfs/dbraw/zinc/02/74/61/573027461.db2.gz QWYBQBMUIPAJRU-UHFFFAOYSA-N -1 0 198.222 0.130 10 0 ACAERM Cc1ccncc1[C@@H](O)C(=O)[O-] 85440584 573029964 /nfs/dbraw/zinc/02/99/64/573029964.db2.gz CTHAVSAMPIPFBT-SSDOTTSWSA-N -1 0 167.164 0.508 10 0 ACAERM O=C([O-])[C@H](O)c1ccc(CCO)cc1 259597373 573029064 /nfs/dbraw/zinc/02/90/64/573029064.db2.gz YZFYKRJUJIAJQP-SECBINFHSA-N -1 0 196.202 0.339 10 0 ACAERM C[C@@H]1CCC[C@@H]1[C@H](O)C(=O)[O-] 85446084 573029978 /nfs/dbraw/zinc/02/99/78/573029978.db2.gz FROMFFZWOHZQFS-VQVTYTSYSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])[C@H](O)C1Cc2ccccc2C1 85446387 573029692 /nfs/dbraw/zinc/02/96/92/573029692.db2.gz SQOHUHGIMBIEEW-SNVBAGLBSA-N -1 0 192.214 0.847 10 0 ACAERM CC(C)[C@@H](C)[C@@H](O)C(=O)[O-] 85446214 573029923 /nfs/dbraw/zinc/02/99/23/573029923.db2.gz UBHBVMUGVXNEFN-PHDIDXHHSA-N -1 0 146.186 0.724 10 0 ACAERM CCN1C(C(=O)[O-])=C[C@H](C)N1C 238248463 573029927 /nfs/dbraw/zinc/02/99/27/573029927.db2.gz RTTGNVJYBSNYEI-LURJTMIESA-N -1 0 170.212 0.526 10 0 ACAERM Cn1nc([C@@H]2CCCO2)cc1C(=O)[O-] 259315721 573030062 /nfs/dbraw/zinc/03/00/62/573030062.db2.gz RPIIFSKHJPSKRO-QMMMGPOBSA-N -1 0 196.206 0.970 10 0 ACAERM Cc1nc(C)c(N(C)C)c(C(=O)[O-])n1 258230044 573030149 /nfs/dbraw/zinc/03/01/49/573030149.db2.gz ZKNAFSRQKCJQRG-UHFFFAOYSA-N -1 0 195.222 0.858 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc(CCO)cc1 259597374 573030194 /nfs/dbraw/zinc/03/01/94/573030194.db2.gz YZFYKRJUJIAJQP-VIFPVBQESA-N -1 0 196.202 0.339 10 0 ACAERM CCNc1nc(=O)[n-]c(F)c1C 238248368 573030200 /nfs/dbraw/zinc/03/02/00/573030200.db2.gz BNCHSDNPJUWDCK-UHFFFAOYSA-N -1 0 171.175 0.649 10 0 ACAERM O=C([O-])[C@@H](O)C1Cc2ccccc2C1 85446385 573030236 /nfs/dbraw/zinc/03/02/36/573030236.db2.gz SQOHUHGIMBIEEW-JTQLQIEISA-N -1 0 192.214 0.847 10 0 ACAERM CCN1C(C(=O)[O-])=C[C@@H](C)N1C 238248498 573030344 /nfs/dbraw/zinc/03/03/44/573030344.db2.gz RTTGNVJYBSNYEI-ZCFIWIBFSA-N -1 0 170.212 0.526 10 0 ACAERM C[C@@H]1C[C@H]([C@H](O)C(=O)[O-])CCO1 85446268 573031792 /nfs/dbraw/zinc/03/17/92/573031792.db2.gz OEJNBGAWQDTAMX-QYNIQEEDSA-N -1 0 174.196 0.247 10 0 ACAERM CC[C@H]1OC(=O)C[C@H]1CC(=O)[O-] 238273718 573051822 /nfs/dbraw/zinc/05/18/22/573051822.db2.gz FKICDULQKXOIEY-PHDIDXHHSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])C[C@@H](F)C1COC1 257832764 573593899 /nfs/dbraw/zinc/59/38/99/573593899.db2.gz AFAJLCXIIMUMMR-RXMQYKEDSA-N -1 0 148.133 0.446 10 0 ACAERM CSCC(=O)CCC(=O)[O-] 85497963 573051359 /nfs/dbraw/zinc/05/13/59/573051359.db2.gz RWCWXMMQAKSONQ-UHFFFAOYSA-N -1 0 162.210 0.783 10 0 ACAERM Cc1cnoc1C(=O)N[C@H](C)C(=O)[O-] 85502391 573051381 /nfs/dbraw/zinc/05/13/81/573051381.db2.gz HDOCCGRYJFBVBB-RXMQYKEDSA-N -1 0 198.178 0.186 10 0 ACAERM CCc1nnnn1C1(C(=O)[O-])CCC1 88049869 573058303 /nfs/dbraw/zinc/05/83/03/573058303.db2.gz QYKALVLLNSNEMB-UHFFFAOYSA-N -1 0 196.210 0.199 10 0 ACAERM O=C([O-])c1cccc(NO)n1 123536313 573058432 /nfs/dbraw/zinc/05/84/32/573058432.db2.gz SUONGSFELFBJEO-UHFFFAOYSA-N -1 0 154.125 0.581 10 0 ACAERM Nc1n[nH]cc1C(=O)[S-] 257937645 573054331 /nfs/dbraw/zinc/05/43/31/573054331.db2.gz QEJGNBOWCALPFW-UHFFFAOYSA-N -1 0 143.171 0.062 10 0 ACAERM CC(C)c1c[nH]c([C@H](N)C(=O)[O-])n1 259136889 573593919 /nfs/dbraw/zinc/59/39/19/573593919.db2.gz RIVZUCTYLBHHNM-LURJTMIESA-N -1 0 183.211 0.618 10 0 ACAERM Cc1nn(C[C@H](C)O)cc1C(=O)[O-] 83677179 573593948 /nfs/dbraw/zinc/59/39/48/573593948.db2.gz ZFFXBYOKBCMMMH-YFKPBYRVSA-N -1 0 184.195 0.271 10 0 ACAERM CC[C@](C(N)=O)(C(=O)[O-])C(C)C 238274592 573057901 /nfs/dbraw/zinc/05/79/01/573057901.db2.gz JZZUXLJROKBFRK-QMMMGPOBSA-N -1 0 173.212 0.609 10 0 ACAERM CCOc1nc(C)c(C)c(=O)[n-]1 238262735 573058194 /nfs/dbraw/zinc/05/81/94/573058194.db2.gz PEIBHZVWMSCKNM-UHFFFAOYSA-N -1 0 168.196 0.785 10 0 ACAERM Cc1cc(C(=O)[O-])n2nncc2n1 257938647 573059072 /nfs/dbraw/zinc/05/90/72/573059072.db2.gz UOLPZLWQDYMEQQ-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM Cn1nc(C2CC2)c(N)c1C(=O)[O-] 82396071 573595228 /nfs/dbraw/zinc/59/52/28/573595228.db2.gz QZKMCEDBBJUCSH-UHFFFAOYSA-N -1 0 181.195 0.578 10 0 ACAERM CCOC(=O)/C=C(/C)C(=O)[O-] 114184310 573063156 /nfs/dbraw/zinc/06/31/56/573063156.db2.gz TUKRGKTWRYDDDF-PLNGDYQASA-N -1 0 158.153 0.580 10 0 ACAERM CC(C)(C)OC1=NO[C@@H](C(=O)[O-])C1 257939595 573065464 /nfs/dbraw/zinc/06/54/64/573065464.db2.gz UTAFXXWJDVHFHX-RXMQYKEDSA-N -1 0 187.195 0.989 10 0 ACAERM CC(C)(C)c1c[nH]c([C@@H](N)C(=O)[O-])n1 259136967 573595241 /nfs/dbraw/zinc/59/52/41/573595241.db2.gz RLHJFOFCSSECPE-ZCFIWIBFSA-N -1 0 197.238 0.792 10 0 ACAERM COC(=O)Nc1ncccc1C(=O)[O-] 82505487 573081337 /nfs/dbraw/zinc/08/13/37/573081337.db2.gz VKQBWKJOEPGNID-UHFFFAOYSA-N -1 0 196.162 0.958 10 0 ACAERM CC[C@@H]1CC(=O)N(CC(=O)[O-])O1 257939672 573069124 /nfs/dbraw/zinc/06/91/24/573069124.db2.gz UVAMREHGDDWUAA-RXMQYKEDSA-N -1 0 173.168 0.014 10 0 ACAERM CC[C@H]1NC(=O)CC[C@H]1CC(=O)[O-] 238268753 573072103 /nfs/dbraw/zinc/07/21/03/573072103.db2.gz KXUBRHSNHWPJPM-NKWVEPMBSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])/C=C/CN1C[C@@H]2CC[C@H](C1)O2 85540686 573072192 /nfs/dbraw/zinc/07/21/92/573072192.db2.gz BOEYVHHNSDSCQW-YLSDFIPESA-N -1 0 197.234 0.490 10 0 ACAERM CC[C@@H]1CNC(=O)[C@]1(CC)C(=O)[O-] 238269080 573072303 /nfs/dbraw/zinc/07/23/03/573072303.db2.gz RKKFIXSKBIMLHI-HZGVNTEJSA-N -1 0 185.223 0.623 10 0 ACAERM Cc1cnccc1NC(=O)C(=O)[O-] 82523298 573088080 /nfs/dbraw/zinc/08/80/80/573088080.db2.gz KYYHYLUSQZGVCI-UHFFFAOYSA-N -1 0 180.163 0.413 10 0 ACAERM O=C([O-])C[NH2+]Cc1cc(C(=O)[O-])co1 128673314 573088192 /nfs/dbraw/zinc/08/81/92/573088192.db2.gz VSIKEOXIRCOYOQ-UHFFFAOYSA-N -1 0 199.162 0.152 10 0 ACAERM O=C([O-])[C@@H](F)[C@H]1CCCOC1 88157702 573088428 /nfs/dbraw/zinc/08/84/28/573088428.db2.gz NPYYSDQMPJXBCR-WDSKDSINSA-N -1 0 162.160 0.836 10 0 ACAERM COCC(=O)c1cc(C(=O)OC)[n-]n1 259325780 573089980 /nfs/dbraw/zinc/08/99/80/573089980.db2.gz BKRWVNILPZOBFU-UHFFFAOYSA-N -1 0 198.178 0.025 10 0 ACAERM Cc1[nH]c([C@@H](N)C(=O)[O-])nc1C(C)C 258477682 573090055 /nfs/dbraw/zinc/09/00/55/573090055.db2.gz BDXHCQRBLVYOSP-ZCFIWIBFSA-N -1 0 197.238 0.926 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1ccc(F)cc1 82527055 573090058 /nfs/dbraw/zinc/09/00/58/573090058.db2.gz ANVSJZZANHENEI-QMMMGPOBSA-N -1 0 197.165 0.697 10 0 ACAERM C[C@@H](C(=O)[O-])N(C=O)C1CC1 82526788 573090959 /nfs/dbraw/zinc/09/09/59/573090959.db2.gz WNIZVHBOOWKRFV-YFKPBYRVSA-N -1 0 157.169 0.080 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2C[C@@H](C1)C(=O)O2 114591581 573091053 /nfs/dbraw/zinc/09/10/53/573091053.db2.gz NUVGDUNJOUNYEQ-JKUQZMGJSA-N -1 0 170.164 0.413 10 0 ACAERM Cn1cncc1C[C@@H](F)C(=O)[O-] 88157695 573091154 /nfs/dbraw/zinc/09/11/54/573091154.db2.gz JEGKIPVQTFSBQW-ZCFIWIBFSA-N -1 0 172.159 0.385 10 0 ACAERM Cc1ccc([C@H](NC=O)C(=O)[O-])s1 82526927 573091189 /nfs/dbraw/zinc/09/11/89/573091189.db2.gz UHINCJNXTIKDOX-ZETCQYMHSA-N -1 0 199.231 0.928 10 0 ACAERM Cc1c(C(C)C)nc(=O)[nH]c1C(=O)[O-] 88157129 573091214 /nfs/dbraw/zinc/09/12/14/573091214.db2.gz LUDLRKXHCDXFHX-UHFFFAOYSA-N -1 0 196.206 0.900 10 0 ACAERM CCn1cncc1C[C@H](F)C(=O)[O-] 88157816 573091261 /nfs/dbraw/zinc/09/12/61/573091261.db2.gz QVLROXLCMCQDQL-ZETCQYMHSA-N -1 0 186.186 0.868 10 0 ACAERM CCc1cnnc([C@@H](C)C(=O)[O-])n1 257940870 573103397 /nfs/dbraw/zinc/10/33/97/573103397.db2.gz VALLLCPAMIPTEY-RXMQYKEDSA-N -1 0 181.195 0.622 10 0 ACAERM CN1C[C@H](CCC(=O)[O-])CC1=O 77264391 573103433 /nfs/dbraw/zinc/10/34/33/573103433.db2.gz RCWDYVJAYMQXER-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cc(O)cc(O)c1 235708364 573092530 /nfs/dbraw/zinc/09/25/30/573092530.db2.gz OJWRUDOUJQPFDA-SECBINFHSA-N -1 0 198.174 0.390 10 0 ACAERM O=CNC1(C(=O)[O-])CCSCC1 82526924 573092532 /nfs/dbraw/zinc/09/25/32/573092532.db2.gz VBDKXKLIKBSOEC-UHFFFAOYSA-N -1 0 189.236 0.083 10 0 ACAERM COCCO[N-]C(=O)C(F)=C(C)C 308500404 573092536 /nfs/dbraw/zinc/09/25/36/573092536.db2.gz WNGQYKSKZYXESV-UHFFFAOYSA-N -1 0 191.202 0.944 10 0 ACAERM O=C([O-])[C@H](F)Cc1ccncn1 88157991 573092663 /nfs/dbraw/zinc/09/26/63/573092663.db2.gz JEPMRVZAAKJYIO-ZCFIWIBFSA-N -1 0 170.143 0.442 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1cccc(F)c1 82526908 573092678 /nfs/dbraw/zinc/09/26/78/573092678.db2.gz NDTVRZHUANGNJX-QMMMGPOBSA-N -1 0 197.165 0.697 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1ccsc1 82527018 573092699 /nfs/dbraw/zinc/09/26/99/573092699.db2.gz VNENFPUEVAAWSR-ZCFIWIBFSA-N -1 0 185.204 0.620 10 0 ACAERM C[C@](NC=O)(C(=O)[O-])c1ccncc1 82527013 573092728 /nfs/dbraw/zinc/09/27/28/573092728.db2.gz JGYHUDBERATKAN-SECBINFHSA-N -1 0 194.190 0.127 10 0 ACAERM O=[P@]([O-])(CCO)c1ccccc1 114518222 573092731 /nfs/dbraw/zinc/09/27/31/573092731.db2.gz FPIGBKDVHZUQJO-UHFFFAOYSA-N -1 0 186.147 0.575 10 0 ACAERM C[C@@H](c1ccccc1O)[C@@H](O)C(=O)[O-] 107432086 573597855 /nfs/dbraw/zinc/59/78/55/573597855.db2.gz PZMTVOFMCVWHGL-IMTBSYHQSA-N -1 0 196.202 0.941 10 0 ACAERM Cc1nn(C)cc1C(=O)CCC(=O)[O-] 128631621 573094292 /nfs/dbraw/zinc/09/42/92/573094292.db2.gz OXIUIFMIXZLTMD-UHFFFAOYSA-N -1 0 196.206 0.776 10 0 ACAERM CC[C@@]1(C(=O)[O-])C=CCO1 75528491 573597879 /nfs/dbraw/zinc/59/78/79/573597879.db2.gz WXGVDZNUMQAEFW-ZETCQYMHSA-N -1 0 142.154 0.806 10 0 ACAERM CO[C@@H](CS(=O)(=O)[O-])C(C)C 259523485 573597897 /nfs/dbraw/zinc/59/78/97/573597897.db2.gz AMRJIZUPXRXXOW-LURJTMIESA-N -1 0 182.241 0.545 10 0 ACAERM C[C@H]1C(=O)OC[C@H]1CC(=O)[O-] 238457319 573597914 /nfs/dbraw/zinc/59/79/14/573597914.db2.gz WXJWNISRKQWKRM-RFZPGFLSSA-N -1 0 158.153 0.270 10 0 ACAERM CCC1(NC(=O)C(=O)C(=O)[O-])CCC1 308847234 573103246 /nfs/dbraw/zinc/10/32/46/573103246.db2.gz MQYJANNYUVXAFI-UHFFFAOYSA-N -1 0 199.206 0.089 10 0 ACAERM CC[C@@H](C)[C@@H](NS)C(=O)[O-] 114646864 573106915 /nfs/dbraw/zinc/10/69/15/573106915.db2.gz YYUZUAHZZCMKSF-RFZPGFLSSA-N -1 0 163.242 0.920 10 0 ACAERM CN(C)NCc1cc(C(=O)[O-])co1 128715085 573106963 /nfs/dbraw/zinc/10/69/63/573106963.db2.gz HFGBAENVNLGSCT-UHFFFAOYSA-N -1 0 184.195 0.544 10 0 ACAERM O=C([O-])c1n[nH]nc1C[NH2+]C1CCC1 257944291 573114908 /nfs/dbraw/zinc/11/49/08/573114908.db2.gz RGXBGZKUHUUILA-UHFFFAOYSA-N -1 0 196.210 0.145 10 0 ACAERM C[C@@H](SC(N)=O)C(=O)[O-] 104645185 573114951 /nfs/dbraw/zinc/11/49/51/573114951.db2.gz GYKNVOYVFHKNKW-UWTATZPHSA-N -1 0 149.171 0.271 10 0 ACAERM NOCC1(C(=O)[O-])CCCCC1 257947559 573121518 /nfs/dbraw/zinc/12/15/18/573121518.db2.gz VTEUPKQVQWYBCD-UHFFFAOYSA-N -1 0 173.212 0.912 10 0 ACAERM CCc1c(C(=O)[O-])n[nH]c1C(C)=O 238285730 573115016 /nfs/dbraw/zinc/11/50/16/573115016.db2.gz XYMKSBVCBPWUHH-UHFFFAOYSA-N -1 0 182.179 0.873 10 0 ACAERM CC(C)Nc1cncc(C(=O)[O-])n1 85693539 573115018 /nfs/dbraw/zinc/11/50/18/573115018.db2.gz PUHRZMWDHZAQGH-UHFFFAOYSA-N -1 0 181.195 0.995 10 0 ACAERM CC[C@@H]1[N-]C(=S)SC1=O 238286317 573115040 /nfs/dbraw/zinc/11/50/40/573115040.db2.gz OCKXXSULSCZZBF-VKHMYHEASA-N -1 0 161.251 0.913 10 0 ACAERM C[C@]1([C@@H](O)C(=O)[O-])CCCCC1=O 144011549 573120660 /nfs/dbraw/zinc/12/06/60/573120660.db2.gz SZGKPKNZGNJXPZ-CBAPKCEASA-N -1 0 186.207 0.581 10 0 ACAERM CC[C@@H]1C(=O)O[C@H](C)[C@@H]1C(=O)[O-] 238281278 573121407 /nfs/dbraw/zinc/12/14/07/573121407.db2.gz UMMDGZMVNUZJCQ-SRQIZXRXSA-N -1 0 172.180 0.659 10 0 ACAERM CC[C@H](C)N(C)C(=O)/C=C\C(=O)[O-] 208261312 573122362 /nfs/dbraw/zinc/12/23/62/573122362.db2.gz LRKINFBZERPKQK-RBSILHGTSA-N -1 0 185.223 0.884 10 0 ACAERM NC(=O)c1ccncc1/C=C/C(=O)[O-] 85704998 573122383 /nfs/dbraw/zinc/12/23/83/573122383.db2.gz SPAQKSXAOGGTGE-OWOJBTEDSA-N -1 0 192.174 0.278 10 0 ACAERM CCC[C@H]1C(=O)OC[C@H]1C(=O)[O-] 238282653 573128459 /nfs/dbraw/zinc/12/84/59/573128459.db2.gz IGBQUOAXZCSVFG-PHDIDXHHSA-N -1 0 172.180 0.660 10 0 ACAERM O=C([O-])c1nc(CO)c2n1CCCC2 259338912 573135112 /nfs/dbraw/zinc/13/51/12/573135112.db2.gz HTXSKKNRDBHWRS-UHFFFAOYSA-N -1 0 196.206 0.410 10 0 ACAERM CC[C@@H]1C(=O)OC(C)=C1C(=O)[O-] 238299216 573135121 /nfs/dbraw/zinc/13/51/21/573135121.db2.gz VVMHRYJEVWSUSB-YFKPBYRVSA-N -1 0 170.164 0.928 10 0 ACAERM Cc1ccc(N)c(=O)n1[C@@H](C)C(=O)[O-] 114901129 573137039 /nfs/dbraw/zinc/13/70/39/573137039.db2.gz FZLNPKIPGUWAAM-LURJTMIESA-N -1 0 196.206 0.385 10 0 ACAERM Cc1ccc(C(=O)C(=O)[O-])cc1N 259340797 573137745 /nfs/dbraw/zinc/13/77/45/573137745.db2.gz HHKYIKPKHMHWLX-UHFFFAOYSA-N -1 0 179.175 0.845 10 0 ACAERM O=C([O-])[C@H](CCO)Oc1ccccn1 308505147 573151112 /nfs/dbraw/zinc/15/11/12/573151112.db2.gz IIIICFGRPJQXMD-ZETCQYMHSA-N -1 0 197.190 0.296 10 0 ACAERM CC[C@H](C(=O)[O-])N1COCSC1 238292719 573150957 /nfs/dbraw/zinc/15/09/57/573150957.db2.gz LQYHHLITPUIJNO-ZCFIWIBFSA-N -1 0 191.252 0.788 10 0 ACAERM CC[C@H](O)C1=C(C)[C@@H]1C(=O)[O-] 238305193 573183410 /nfs/dbraw/zinc/18/34/10/573183410.db2.gz FTMGEBKYQSOXRE-FSPLSTOPSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@H](NC(=O)CC(=O)[O-])c1ccon1 308510982 573161387 /nfs/dbraw/zinc/16/13/87/573161387.db2.gz KWFJNRIJZPIXLZ-YFKPBYRVSA-N -1 0 198.178 0.327 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N1CC1CC1 82687460 573161518 /nfs/dbraw/zinc/16/15/18/573161518.db2.gz NRUHSNRGMCJPBV-ZETCQYMHSA-N -1 0 183.207 0.472 10 0 ACAERM C[C@H](CNn1cccc1)C(=O)[O-] 85830278 573161586 /nfs/dbraw/zinc/16/15/86/573161586.db2.gz ZNGUOHTYSGJOFJ-SSDOTTSWSA-N -1 0 168.196 0.752 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N(C)C(=O)C1CC1 82242287 573173841 /nfs/dbraw/zinc/17/38/41/573173841.db2.gz RGEUSNGWAAOGJI-QMMMGPOBSA-N -1 0 199.250 0.964 10 0 ACAERM CN1C(=O)[C@H](C(=O)[O-])CC12CC2 258485967 573183190 /nfs/dbraw/zinc/18/31/90/573183190.db2.gz JPURCJFJDPAYBS-RXMQYKEDSA-N -1 0 169.180 0.082 10 0 ACAERM CC[C@@]1(C(=O)[O-])C(=O)NC[C@@H]1C(C)C 238302732 573195307 /nfs/dbraw/zinc/19/53/07/573195307.db2.gz WXOVLZBYXYPCER-XCBNKYQSSA-N -1 0 199.250 0.869 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2[C@@H](O)CC[C@@H]12 104695327 573195631 /nfs/dbraw/zinc/19/56/31/573195631.db2.gz KISGEYMQVPMDGC-MOJAZDJTSA-N -1 0 142.154 0.088 10 0 ACAERM C[C@H](O)CC/C=C/C(=O)[O-] 104695598 573195663 /nfs/dbraw/zinc/19/56/63/573195663.db2.gz GFPZLKGSTFJNHK-QVQDZQDPSA-N -1 0 144.170 0.788 10 0 ACAERM CC[C@H]1O[C@H]1C(=O)[O-] 104694479 573195716 /nfs/dbraw/zinc/19/57/16/573195716.db2.gz JEFQGTDZXWGWMD-QWWZWVQMSA-N -1 0 116.116 0.248 10 0 ACAERM O=C([O-])[C@]1(O)CC2CC1C2 104695592 573195720 /nfs/dbraw/zinc/19/57/20/573195720.db2.gz CAFYBYRVGJVMEY-QIYZCZBYSA-N -1 0 142.154 0.232 10 0 ACAERM CC[C@@H]1O[C@@H]1C(=O)[O-] 104694485 573196022 /nfs/dbraw/zinc/19/60/22/573196022.db2.gz JEFQGTDZXWGWMD-IMJSIDKUSA-N -1 0 116.116 0.248 10 0 ACAERM CN(C)c1cc(C(=O)[O-])c(=S)[nH]n1 259368323 573196026 /nfs/dbraw/zinc/19/60/26/573196026.db2.gz GLDHNRTVPHOGPZ-UHFFFAOYSA-N -1 0 199.235 0.530 10 0 ACAERM C[C@H]1CC(=O)C[C@@H]1C(=O)[O-] 104693370 573196035 /nfs/dbraw/zinc/19/60/35/573196035.db2.gz IKCRKYGDJYISMR-NJGYIYPDSA-N -1 0 142.154 0.686 10 0 ACAERM CCOC1=NO[C@](C)(C(=O)[O-])C1 257959271 573196096 /nfs/dbraw/zinc/19/60/96/573196096.db2.gz XFSBDMBPCWIPLI-ZETCQYMHSA-N -1 0 173.168 0.600 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1C=CCO1 104713837 573212486 /nfs/dbraw/zinc/21/24/86/573212486.db2.gz TXFIPXMOSDXCGW-PHDIDXHHSA-N -1 0 142.154 0.662 10 0 ACAERM CNO[C@H](C(=O)[O-])C(C)C 104715649 573211660 /nfs/dbraw/zinc/21/16/60/573211660.db2.gz NVZSHQKTWGSJBH-YFKPBYRVSA-N -1 0 147.174 0.247 10 0 ACAERM C[C@]1(CC(=O)[O-])CC(=O)O1 104711957 573211733 /nfs/dbraw/zinc/21/17/33/573211733.db2.gz PHZCXNJPLGGDFW-LURJTMIESA-N -1 0 144.126 0.167 10 0 ACAERM CC[C@]1(C)OC(=O)N[C@@]1(C)C(=O)[O-] 238306943 573211755 /nfs/dbraw/zinc/21/17/55/573211755.db2.gz CIAWMRYMFISBSX-YUMQZZPRSA-N -1 0 187.195 0.738 10 0 ACAERM CCN(C=O)[C@H](C(=O)[O-])[C@@]1(C)C[C@@H]1C 714648988 573211837 /nfs/dbraw/zinc/21/18/37/573211837.db2.gz XAPCYLDXEOCKCK-XKSSXDPKSA-N -1 0 199.250 0.964 10 0 ACAERM O=C([O-])[C@@]1(c2nc[nH]n2)C[C@@H]2C[C@@H]2C1 257759580 573211981 /nfs/dbraw/zinc/21/19/81/573211981.db2.gz RPYDNTGERXYGPK-GJVVYLMISA-N -1 0 193.206 0.557 10 0 ACAERM CO[C@H](C)OCC(=O)[O-] 104714028 573212044 /nfs/dbraw/zinc/21/20/44/573212044.db2.gz BCALRGSEFXBHHY-BYPYZUCNSA-N -1 0 134.131 0.080 10 0 ACAERM O=C([O-])C1=CCOC=C1 104714048 573212066 /nfs/dbraw/zinc/21/20/66/573212066.db2.gz MSRAZUGPWHWDHN-UHFFFAOYSA-N -1 0 126.111 0.541 10 0 ACAERM CO/C=C/CC(=O)[O-] 104713669 573212112 /nfs/dbraw/zinc/21/21/12/573212112.db2.gz LBCCFAQUFDEKMN-DUXPYHPUSA-N -1 0 116.116 0.621 10 0 ACAERM CCO[C@@]1(C(=O)[O-])COC[C@H]1CC 687977926 573212115 /nfs/dbraw/zinc/21/21/15/573212115.db2.gz NDEOXAOQWMMYIH-APPZFPTMSA-N -1 0 188.223 0.903 10 0 ACAERM O=C([O-])[C@]1(Cl)C[C@H]1F 104712092 573212127 /nfs/dbraw/zinc/21/21/27/573212127.db2.gz KNLMBXQEIMAOGZ-FONMRSAGSA-N -1 0 138.525 0.790 10 0 ACAERM C=C(OCOC)C(=O)[O-] 104715888 573212157 /nfs/dbraw/zinc/21/21/57/573212157.db2.gz CPJDSOHKKQOJPI-UHFFFAOYSA-N -1 0 132.115 0.205 10 0 ACAERM CC[C@]1(C)OC(=N)C=C1NCC(=O)[O-] 238306816 573212223 /nfs/dbraw/zinc/21/22/23/573212223.db2.gz RBLQGNMTPNFUFV-VIFPVBQESA-N -1 0 198.222 0.721 10 0 ACAERM N[C@H](CC(=O)[O-])c1nnc(C2CC2)o1 238629992 573212242 /nfs/dbraw/zinc/21/22/42/573212242.db2.gz ZVPRZIZCGFXYEK-RXMQYKEDSA-N -1 0 197.194 0.422 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1C=CCO1 104713825 573212255 /nfs/dbraw/zinc/21/22/55/573212255.db2.gz TXFIPXMOSDXCGW-WDSKDSINSA-N -1 0 142.154 0.662 10 0 ACAERM CNO[C@@H](C(=O)[O-])C(C)C 104715651 573212300 /nfs/dbraw/zinc/21/23/00/573212300.db2.gz NVZSHQKTWGSJBH-RXMQYKEDSA-N -1 0 147.174 0.247 10 0 ACAERM C[C@](O)(Cc1cccnc1)C(=O)[O-] 258587613 573212311 /nfs/dbraw/zinc/21/23/11/573212311.db2.gz LTNFKOVTAHFHSC-VIFPVBQESA-N -1 0 181.191 0.460 10 0 ACAERM CCO[C@]12CC[C@@H]1CO[C@@H]2C(=O)[O-] 238307095 573212360 /nfs/dbraw/zinc/21/23/60/573212360.db2.gz FHBJNQFCSIVKKA-ZXFLCMHBSA-N -1 0 186.207 0.655 10 0 ACAERM C[C@H]1C=N[C@@H](C(=O)[O-])C1 104712001 573212389 /nfs/dbraw/zinc/21/23/89/573212389.db2.gz GSYWFASSLUGNSS-RFZPGFLSSA-N -1 0 127.143 0.550 10 0 ACAERM O=C([O-])[C@H]1CSC(=S)O1 257971362 573212411 /nfs/dbraw/zinc/21/24/11/573212411.db2.gz IHPLZALKCLOKTC-UWTATZPHSA-N -1 0 164.207 0.488 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@]1(F)CC[N@H+](C)C1 257972042 573212417 /nfs/dbraw/zinc/21/24/17/573212417.db2.gz YTGRBRUUQAKGOJ-POYBYMJQSA-N -1 0 175.203 0.751 10 0 ACAERM CC(C)=C(ON)C(=O)[O-] 104710366 573212425 /nfs/dbraw/zinc/21/24/25/573212425.db2.gz CDKTWIUDUIBFHH-UHFFFAOYSA-N -1 0 131.131 0.255 10 0 ACAERM CCC[C@H]1COC(C(=O)[O-])=N1 258252629 573215621 /nfs/dbraw/zinc/21/56/21/573215621.db2.gz QGGYEIRLVKLBMB-YFKPBYRVSA-N -1 0 157.169 0.668 10 0 ACAERM Cc1[n-]n(-c2cccnn2)c(=O)c1C 235970001 573214851 /nfs/dbraw/zinc/21/48/51/573214851.db2.gz WVOSANVKGGOJQC-UHFFFAOYSA-N -1 0 190.206 0.985 10 0 ACAERM CN(C)C(=O)Nc1cc(C(=O)[O-])n[nH]1 85956068 573214920 /nfs/dbraw/zinc/21/49/20/573214920.db2.gz QALJEWWJWMNTML-UHFFFAOYSA-N -1 0 198.182 0.201 10 0 ACAERM C[C@@](O)(Cc1cccnc1)C(=O)[O-] 258587609 573214947 /nfs/dbraw/zinc/21/49/47/573214947.db2.gz LTNFKOVTAHFHSC-SECBINFHSA-N -1 0 181.191 0.460 10 0 ACAERM NO[C@@H](CC(=O)[O-])C(F)(F)F 257974585 573215158 /nfs/dbraw/zinc/21/51/58/573215158.db2.gz YXWMCDQWGSCKGV-REOHCLBHSA-N -1 0 173.090 0.282 10 0 ACAERM O=C([O-])[C@]1(O)CCC[C@@H]1F 104726315 573215209 /nfs/dbraw/zinc/21/52/09/573215209.db2.gz KCSFWUOEIBFRKS-NJGYIYPDSA-N -1 0 148.133 0.324 10 0 ACAERM CC(C)[C@@H](O)c1cc(C(=O)[O-])n[nH]1 77598151 573215212 /nfs/dbraw/zinc/21/52/12/573215212.db2.gz BDUWNCAYTSUEPA-SSDOTTSWSA-N -1 0 184.195 0.797 10 0 ACAERM NO[C@H](CC(=O)[O-])C(F)(F)F 257974586 573215252 /nfs/dbraw/zinc/21/52/52/573215252.db2.gz YXWMCDQWGSCKGV-UWTATZPHSA-N -1 0 173.090 0.282 10 0 ACAERM CCN(O)[C@@H](C)C(=O)[O-] 104723524 573215357 /nfs/dbraw/zinc/21/53/57/573215357.db2.gz ULJHZDOGYFZCRD-BYPYZUCNSA-N -1 0 133.147 0.171 10 0 ACAERM CC[C@@]1(C)C[C@]1(O)C(=O)[O-] 104717538 573215400 /nfs/dbraw/zinc/21/54/00/573215400.db2.gz RKOGMAPWHXMTLH-BQBZGAKWSA-N -1 0 144.170 0.622 10 0 ACAERM CC[C@](C)(C(=O)[O-])[C@H](C)O 104719234 573215408 /nfs/dbraw/zinc/21/54/08/573215408.db2.gz SGKHHGDPSTYYSC-FSPLSTOPSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@H]1CCO[C@@H](C(=O)[O-])O1 104723504 573215430 /nfs/dbraw/zinc/21/54/30/573215430.db2.gz KDHNZNROLJZPAI-UJURSFKZSA-N -1 0 146.142 0.223 10 0 ACAERM C[C@@H]1C[C@@H](O)C[C@@H]1C(=O)[O-] 104723358 573215477 /nfs/dbraw/zinc/21/54/77/573215477.db2.gz SOXSREWBRNOPCE-PBXRRBTRSA-N -1 0 144.170 0.478 10 0 ACAERM Cc1c[nH]n2cc(C(=O)[O-])nc12 82823205 573215541 /nfs/dbraw/zinc/21/55/41/573215541.db2.gz OWABVWUDNKJRQO-UHFFFAOYSA-N -1 0 165.152 0.669 10 0 ACAERM Nc1n[n-]c2cc(=O)ccn12 258588732 573217388 /nfs/dbraw/zinc/21/73/88/573217388.db2.gz SYXKJSPLZUOSLW-UHFFFAOYSA-N -1 0 150.141 0.017 10 0 ACAERM O=C([O-])[C@H]1C=CSC=N1 104723232 573217431 /nfs/dbraw/zinc/21/74/31/573217431.db2.gz SBDHUIMLUVDIPW-SCSAIBSYSA-N -1 0 143.167 0.728 10 0 ACAERM CN(C)c1cc(C(=O)[O-])cn(C)c1=O 238308133 573217457 /nfs/dbraw/zinc/21/74/57/573217457.db2.gz RCIANCIUSJSERP-UHFFFAOYSA-N -1 0 196.206 0.150 10 0 ACAERM CCn1[nH]c(=O)cc1C(=O)[O-] 238307809 573216704 /nfs/dbraw/zinc/21/67/04/573216704.db2.gz PNJVSRICXJVHTI-UHFFFAOYSA-N -1 0 156.141 0.307 10 0 ACAERM O=C([O-])[C@H](O)CC(F)F 104719535 573216715 /nfs/dbraw/zinc/21/67/15/573216715.db2.gz BGOLDFOBUFLIRO-UWTATZPHSA-N -1 0 140.085 0.087 10 0 ACAERM CCc1nc2c(c(C(=O)[O-])n1)CCO2 238307923 573216717 /nfs/dbraw/zinc/21/67/17/573216717.db2.gz WGIYQFBEQHASCK-UHFFFAOYSA-N -1 0 194.190 0.672 10 0 ACAERM CC[C@@]1(C)C[C@@]1(O)C(=O)[O-] 104717547 573216753 /nfs/dbraw/zinc/21/67/53/573216753.db2.gz RKOGMAPWHXMTLH-NKWVEPMBSA-N -1 0 144.170 0.622 10 0 ACAERM CC(=O)[C@@]1(C)C[C@H]1C(=O)[O-] 104726111 573216771 /nfs/dbraw/zinc/21/67/71/573216771.db2.gz LVRMYWOVGWJFDL-CAHLUQPWSA-N -1 0 142.154 0.686 10 0 ACAERM C[C@]1(CO)C[C@H]1C(=O)[O-] 104717486 573216776 /nfs/dbraw/zinc/21/67/76/573216776.db2.gz UKDILGCAUCEKCX-UJURSFKZSA-N -1 0 130.143 0.090 10 0 ACAERM CC(C)(CCO)CC(=O)[O-] 104721199 573216810 /nfs/dbraw/zinc/21/68/10/573216810.db2.gz DWTUAMZRBMSLJQ-UHFFFAOYSA-N -1 0 146.186 0.870 10 0 ACAERM COC/C=C/C=C/C(=O)[O-] 104724749 573216819 /nfs/dbraw/zinc/21/68/19/573216819.db2.gz JHLSBHKRGKWJFO-ZUVMSYQZSA-N -1 0 142.154 0.830 10 0 ACAERM C[C@@H](C(=O)C(=O)[O-])C1CC1 104719454 573216840 /nfs/dbraw/zinc/21/68/40/573216840.db2.gz GOQZUYWZFHFPBZ-SCSAIBSYSA-N -1 0 142.154 0.686 10 0 ACAERM CC(=O)[C@@]1(C)C[C@@H]1C(=O)[O-] 104726105 573216876 /nfs/dbraw/zinc/21/68/76/573216876.db2.gz LVRMYWOVGWJFDL-IYSWYEEDSA-N -1 0 142.154 0.686 10 0 ACAERM C=C=C(C)[C@H](O)C(=O)[O-] 104724761 573216936 /nfs/dbraw/zinc/21/69/36/573216936.db2.gz XULJISRGMACVEF-YFKPBYRVSA-N -1 0 128.127 0.163 10 0 ACAERM CC[C@H](CCO)CC(=O)[O-] 104721196 573216944 /nfs/dbraw/zinc/21/69/44/573216944.db2.gz PJNYVSOFNMOFDY-ZCFIWIBFSA-N -1 0 146.186 0.870 10 0 ACAERM COCc1ncc(C(=O)[O-])n1C 77604616 573216968 /nfs/dbraw/zinc/21/69/68/573216968.db2.gz NKBUYSCVKLLOQV-UHFFFAOYSA-N -1 0 170.168 0.265 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])C[C@H]1O 104726064 573216986 /nfs/dbraw/zinc/21/69/86/573216986.db2.gz LBXGBQDKZKMWJO-HCWXCVPCSA-N -1 0 144.170 0.478 10 0 ACAERM Cc1nc(C)c([C@](C)(O)C(=O)[O-])[nH]1 74284158 573217016 /nfs/dbraw/zinc/21/70/16/573217016.db2.gz JHIWVNMZJLQOSG-QMMMGPOBSA-N -1 0 184.195 0.319 10 0 ACAERM O=C([O-])/C=C/[C@H]1CO1 104726158 573217032 /nfs/dbraw/zinc/21/70/32/573217032.db2.gz DQMHLATYRAKWIQ-QPHDTYRISA-N -1 0 114.100 0.026 10 0 ACAERM CC(=O)[C@H](F)CCC(=O)[O-] 104724645 573217069 /nfs/dbraw/zinc/21/70/69/573217069.db2.gz RDFHPYQZIKFRKK-RXMQYKEDSA-N -1 0 148.133 0.778 10 0 ACAERM O=C([O-])[C@@]1(O)CCC[C@H]1F 104726322 573217084 /nfs/dbraw/zinc/21/70/84/573217084.db2.gz KCSFWUOEIBFRKS-INEUFUBQSA-N -1 0 148.133 0.324 10 0 ACAERM C[C@H]1O[C@H]1CC(=O)[O-] 104726136 573217273 /nfs/dbraw/zinc/21/72/73/573217273.db2.gz GQIWAJFJHVXXBY-DMTCNVIQSA-N -1 0 116.116 0.248 10 0 ACAERM C[C@@H](CC[C@@H](C)O)C(=O)[O-] 104721176 573217285 /nfs/dbraw/zinc/21/72/85/573217285.db2.gz NXWRHXKJQIAUPV-NTSWFWBYSA-N -1 0 146.186 0.868 10 0 ACAERM O=C([O-])[C@@H]1C[C@@]12C[C@@H]2CO 104717674 573217350 /nfs/dbraw/zinc/21/73/50/573217350.db2.gz SCZYTLZMKYYKCQ-JCGDXUMPSA-N -1 0 142.154 0.090 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1CO 104733707 573223271 /nfs/dbraw/zinc/22/32/71/573223271.db2.gz FREQHNJCYUFOQQ-PHDIDXHHSA-N -1 0 144.170 0.480 10 0 ACAERM CC[C@@H]1C[C@@]1(O)C(=O)[O-] 104730700 573222455 /nfs/dbraw/zinc/22/24/55/573222455.db2.gz DORMLCIWHPVAOR-XINAWCOVSA-N -1 0 130.143 0.232 10 0 ACAERM O=C([O-])C[C@@H]1C=C[C@H](O)C1 104732092 573222488 /nfs/dbraw/zinc/22/24/88/573222488.db2.gz XAFVCDVVDSBQPL-RITPCOANSA-N -1 0 142.154 0.398 10 0 ACAERM C/C(=C\C(=O)[O-])[C@H](C)O 104733769 573222500 /nfs/dbraw/zinc/22/25/00/573222500.db2.gz WLYZACQFLAGUBD-BHYDHMSTSA-N -1 0 130.143 0.398 10 0 ACAERM C[C@@H]1S[C@H]1C(=O)[O-] 104727349 573222506 /nfs/dbraw/zinc/22/25/06/573222506.db2.gz HAJDLSWBCPEYJE-STHAYSLISA-N -1 0 118.157 0.575 10 0 ACAERM O=C([O-])[C@H](O)C1=CCCC1 104727453 573222514 /nfs/dbraw/zinc/22/25/14/573222514.db2.gz KLPVDROLQMPLPP-ZCFIWIBFSA-N -1 0 142.154 0.542 10 0 ACAERM C[C@@H](O)[C@@H]1C[C@H]1C(=O)[O-] 104732177 573222516 /nfs/dbraw/zinc/22/25/16/573222516.db2.gz SVSWUJFENQZMSU-MROZADKFSA-N -1 0 130.143 0.088 10 0 ACAERM O=C([O-])C1C(=O)C=CC=C[C@@H]1O 115846342 573222534 /nfs/dbraw/zinc/22/25/34/573222534.db2.gz ZIKMIOQUTYBLIS-YFKPBYRVSA-N -1 0 168.148 0.370 10 0 ACAERM C[C@@H](O)[C@@]1(C(=O)[O-])C[C@H]1C 104730715 573222537 /nfs/dbraw/zinc/22/25/37/573222537.db2.gz UFMMAXSAJNWRCQ-WYDQCIBASA-N -1 0 144.170 0.478 10 0 ACAERM CC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] 104730549 573222646 /nfs/dbraw/zinc/22/26/46/573222646.db2.gz FCQYILGKWICKEB-WDSKDSINSA-N -1 0 142.154 0.686 10 0 ACAERM CC(C)(P)C(=O)[O-] 104732049 573222691 /nfs/dbraw/zinc/22/26/91/573222691.db2.gz SYCIDBPTTDZDDJ-UHFFFAOYSA-N -1 0 120.088 0.725 10 0 ACAERM CC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)[O-] 104730719 573222697 /nfs/dbraw/zinc/22/26/97/573222697.db2.gz LVKZYAPTALALTB-PQLUHFTBSA-N -1 0 142.154 0.542 10 0 ACAERM C=C=C[C@@](C)(O)C(=O)[O-] 104727711 573222704 /nfs/dbraw/zinc/22/27/04/573222704.db2.gz AESDBBSWAWQLDF-ZCFIWIBFSA-N -1 0 128.127 0.163 10 0 ACAERM COCC1=C(C)[C@H]1C(=O)[O-] 104727552 573222717 /nfs/dbraw/zinc/22/27/17/573222717.db2.gz GMTLLFCBPLCEGH-ZCFIWIBFSA-N -1 0 142.154 0.664 10 0 ACAERM C[C@H]1C=C(C(=O)[O-])OC1=O 104733445 573222816 /nfs/dbraw/zinc/22/28/16/573222816.db2.gz OXJXGHBPBNXPJH-VKHMYHEASA-N -1 0 142.110 0.148 10 0 ACAERM CO[C@@H](C)CC(=O)CCC(=O)[O-] 129078422 573222838 /nfs/dbraw/zinc/22/28/38/573222838.db2.gz ZPPSRLQYKKLLLE-LURJTMIESA-N -1 0 174.196 0.845 10 0 ACAERM O=C([O-])[C@H]1CC=CC[C@@H]1O 104729213 573222848 /nfs/dbraw/zinc/22/28/48/573222848.db2.gz COTORVZKSXXACD-WDSKDSINSA-N -1 0 142.154 0.398 10 0 ACAERM CC/C(=C/C(=O)[O-])[C@@H](C)O 104729107 573222856 /nfs/dbraw/zinc/22/28/56/573222856.db2.gz AYLSMXXAPGHLJD-WEWOIACBSA-N -1 0 144.170 0.788 10 0 ACAERM CN(C)C(O)(O)[N-]c1ccccc1 238320711 573222877 /nfs/dbraw/zinc/22/28/77/573222877.db2.gz ZVIZDOBXTMGVFY-UHFFFAOYSA-N -1 0 182.223 0.256 10 0 ACAERM O=C([O-])C1=COC=CO1 104732291 573222928 /nfs/dbraw/zinc/22/29/28/573222928.db2.gz LXOHISCRPIDIIG-UHFFFAOYSA-N -1 0 128.083 0.430 10 0 ACAERM C[C@H](O)[C@@H]1C[C@H]1C(=O)[O-] 104732175 573222937 /nfs/dbraw/zinc/22/29/37/573222937.db2.gz SVSWUJFENQZMSU-VAYJURFESA-N -1 0 130.143 0.088 10 0 ACAERM O=COC/C=C/CC(=O)[O-] 104727584 573222958 /nfs/dbraw/zinc/22/29/58/573222958.db2.gz KPOIDFFJFWTLPB-OWOJBTEDSA-N -1 0 144.126 0.190 10 0 ACAERM CC1=C[C@@H](C(=O)[O-])O[C@@H]1C 104732081 573222970 /nfs/dbraw/zinc/22/29/70/573222970.db2.gz TZWLGOLVBKSRFO-RITPCOANSA-N -1 0 142.154 0.805 10 0 ACAERM O=C([O-])C1=C(CO)CC1 104729153 573222975 /nfs/dbraw/zinc/22/29/75/573222975.db2.gz YVNYUMJZXHVFJD-UHFFFAOYSA-N -1 0 128.127 0.154 10 0 ACAERM CC(=O)O[C@@H]1C[C@H]1C(=O)[O-] 104727468 573222997 /nfs/dbraw/zinc/22/29/97/573222997.db2.gz UFEKXBOUPCRZML-RFZPGFLSSA-N -1 0 144.126 0.023 10 0 ACAERM C[C@]1(C(=O)[O-])COC(=O)C1 104733451 573223011 /nfs/dbraw/zinc/22/30/11/573223011.db2.gz XEDYMEFSLUXXCA-ZCFIWIBFSA-N -1 0 144.126 0.024 10 0 ACAERM C[C@@H]1CC(=O)O[C@H]1C(=O)[O-] 104730400 573223046 /nfs/dbraw/zinc/22/30/46/573223046.db2.gz INAFGHPXCKGWCI-NQXXGFSBSA-N -1 0 144.126 0.023 10 0 ACAERM CON(C)C(=O)/C(C)=C(\C)C(=O)[O-] 214421592 573223069 /nfs/dbraw/zinc/22/30/69/573223069.db2.gz GDUINGUDCIOVLX-AATRIKPKSA-N -1 0 187.195 0.427 10 0 ACAERM Cc1cc(C(=O)[O-])n(-c2cc[nH]n2)n1 77606885 573223078 /nfs/dbraw/zinc/22/30/78/573223078.db2.gz FTSQVKQEJSFNGA-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM O=C([O-])[C@@H]1[C@@H]2C[C@H](O)[C@H]1C2 104732182 573223087 /nfs/dbraw/zinc/22/30/87/573223087.db2.gz IOKIZVFIKDPDTM-BGPJRJDNSA-N -1 0 142.154 0.088 10 0 ACAERM COCCc1nnc(/C=C\C(=O)[O-])o1 308318584 573223122 /nfs/dbraw/zinc/22/31/22/573223122.db2.gz MGTLTMQRZYLUJP-IHWYPQMZSA-N -1 0 198.178 0.356 10 0 ACAERM C[C@@H]1C=C(C(=O)[O-])OC1=O 104733443 573223124 /nfs/dbraw/zinc/22/31/24/573223124.db2.gz OXJXGHBPBNXPJH-GSVOUGTGSA-N -1 0 142.110 0.148 10 0 ACAERM C[C@H]1CCC[C@@]1(O)S(=O)(=O)[O-] 235549171 573223144 /nfs/dbraw/zinc/22/31/44/573223144.db2.gz NABPFQXQJAHBOG-NTSWFWBYSA-N -1 0 180.225 0.383 10 0 ACAERM COC1(C(=O)[O-])[C@H](C)[C@H]1C 104730789 573223182 /nfs/dbraw/zinc/22/31/82/573223182.db2.gz MSAPMQYRDGNHKG-RFZPGFLSSA-N -1 0 144.170 0.742 10 0 ACAERM Nc1ccccc1[C@H](O)CC(=O)[O-] 257974646 573223188 /nfs/dbraw/zinc/22/31/88/573223188.db2.gz ZAHKXWWWFXSZOY-MRVPVSSYSA-N -1 0 181.191 0.777 10 0 ACAERM CC1=CC[C@](O)(C(=O)[O-])C1 104736937 573228555 /nfs/dbraw/zinc/22/85/55/573228555.db2.gz UYJYIPNJSCUYNX-SSDOTTSWSA-N -1 0 142.154 0.542 10 0 ACAERM C[C@H](CO)CCC(=O)[O-] 104735234 573228602 /nfs/dbraw/zinc/22/86/02/573228602.db2.gz AYMYNTXNRTZIOG-YFKPBYRVSA-N -1 0 132.159 0.480 10 0 ACAERM C[C@@H]1O[C@H](C(=O)[O-])CS1 104735088 573228764 /nfs/dbraw/zinc/22/87/64/573228764.db2.gz HQLOYTAODDGJRH-DMTCNVIQSA-N -1 0 148.183 0.549 10 0 ACAERM COC(=O)O[C@@H](C)C(=O)[O-] 104734961 573228881 /nfs/dbraw/zinc/22/88/81/573228881.db2.gz ATLGGISMGWOKFZ-VKHMYHEASA-N -1 0 148.114 0.243 10 0 ACAERM C[S@](=O)C/C=C/C(=O)[O-] 104734928 573228991 /nfs/dbraw/zinc/22/89/91/573228991.db2.gz ZRDCUGLKASHSJO-GKQMSVHHSA-N -1 0 148.183 0.006 10 0 ACAERM CC(C)(C)c1noc(NCC(=O)[O-])n1 107189180 573229156 /nfs/dbraw/zinc/22/91/56/573229156.db2.gz PDLIISMBAZWYEQ-UHFFFAOYSA-N -1 0 199.210 0.864 10 0 ACAERM COC(=O)N=c1nn[n-]s1 238324355 573236909 /nfs/dbraw/zinc/23/69/09/573236909.db2.gz VZBRTUOIBRZORQ-UHFFFAOYSA-N -1 0 160.158 0.111 10 0 ACAERM CCOC(=O)N(C)C[C@H](C)C(=O)[O-] 42702226 573236230 /nfs/dbraw/zinc/23/62/30/573236230.db2.gz MIEQGYBHQHHYGN-LURJTMIESA-N -1 0 189.211 0.795 10 0 ACAERM N[C@@](C(=O)[O-])(C(F)F)C1CC1 258488423 573236239 /nfs/dbraw/zinc/23/62/39/573236239.db2.gz JVJUNMDXRAXUGU-ZCFIWIBFSA-N -1 0 165.139 0.444 10 0 ACAERM C[C@H](Cc1ncnn1C)C(=O)[O-] 82854212 573236248 /nfs/dbraw/zinc/23/62/48/573236248.db2.gz ITAXFLPSPONOFX-RXMQYKEDSA-N -1 0 169.184 0.078 10 0 ACAERM Cc1ccc(NC(=O)NCC(=O)[O-])o1 258243014 573236339 /nfs/dbraw/zinc/23/63/39/573236339.db2.gz AGNOOZRHSBUUQT-UHFFFAOYSA-N -1 0 198.178 0.794 10 0 ACAERM C[C@H](CC(=O)[O-])c1ccnn1C 82853572 573236350 /nfs/dbraw/zinc/23/63/50/573236350.db2.gz QGXKXMBUQVKUKO-ZCFIWIBFSA-N -1 0 168.196 0.998 10 0 ACAERM CCCOC(=O)NC(C)(C)C(=O)[O-] 258605122 573236500 /nfs/dbraw/zinc/23/65/00/573236500.db2.gz ORYIKPXROHWVPW-UHFFFAOYSA-N -1 0 189.211 0.986 10 0 ACAERM CCO/C(C)=C1/NC(=O)[N-]C1=O 238314851 573236731 /nfs/dbraw/zinc/23/67/31/573236731.db2.gz OLORDYPWCJPNFF-SNAWJCMRSA-N -1 0 170.168 0.094 10 0 ACAERM C[C@H](Cc1cncn1C)C(=O)[O-] 82853562 573236764 /nfs/dbraw/zinc/23/67/64/573236764.db2.gz KQTKAFDZQMXMAR-ZCFIWIBFSA-N -1 0 168.196 0.683 10 0 ACAERM Cc1ccc([C@@H](C)C(=O)[O-])nn1 82851852 573236833 /nfs/dbraw/zinc/23/68/33/573236833.db2.gz RAZZYYGMCNAGBQ-ZCFIWIBFSA-N -1 0 166.180 0.973 10 0 ACAERM CCO[N-]C(=O)[C@H](O)C1CCCC1 308316061 573236836 /nfs/dbraw/zinc/23/68/36/573236836.db2.gz WXQYDVMVRQOQQO-MRVPVSSYSA-N -1 0 187.239 0.605 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])c1cn[nH]n1 82854186 573236841 /nfs/dbraw/zinc/23/68/41/573236841.db2.gz UVZLJZKCIVNMRM-ZCFIWIBFSA-N -1 0 169.184 0.629 10 0 ACAERM CO/C=C(\C=C\C(=O)[O-])C(=O)OC 219597158 573244554 /nfs/dbraw/zinc/24/45/54/573244554.db2.gz HPUXFYUCTPHZHP-VNKDHWASSA-N -1 0 186.163 0.331 10 0 ACAERM COC(C)(C)c1nc(O)cc(=O)[nH]1 86071218 573244597 /nfs/dbraw/zinc/24/45/97/573244597.db2.gz SRJURPQZMDUNNA-UHFFFAOYSA-N -1 0 184.195 0.357 10 0 ACAERM CCc1coc(CC(=O)[O-])n1 258607300 573244604 /nfs/dbraw/zinc/24/46/04/573244604.db2.gz VLVLSOWLMPUMMM-UHFFFAOYSA-N -1 0 155.153 0.864 10 0 ACAERM O=C([O-])/C=C/c1ccc(CO)nc1 116103808 573244343 /nfs/dbraw/zinc/24/43/43/573244343.db2.gz IUEGDADKJQHYME-DUXPYHPUSA-N -1 0 179.175 0.672 10 0 ACAERM O=C1CNc2c(csc2C(=O)[O-])N1 75526981 573600598 /nfs/dbraw/zinc/60/05/98/573600598.db2.gz BNEALEMXBZQPNR-UHFFFAOYSA-N -1 0 198.203 0.810 10 0 ACAERM COC(C)(C)c1nc(=O)o[n-]1 86074743 573250222 /nfs/dbraw/zinc/25/02/22/573250222.db2.gz HEUUIJSQRJUNLB-UHFFFAOYSA-N -1 0 158.157 0.244 10 0 ACAERM CC[C@@H]1OC(=O)C=C([O-])[C@H]1C 197791783 573250295 /nfs/dbraw/zinc/25/02/95/573250295.db2.gz FZUGOFLGFLRLQI-VDTYLAMSSA-N -1 0 156.181 0.917 10 0 ACAERM CN1C(=O)C2CCC1(C(=O)[O-])CC2 238317141 573250630 /nfs/dbraw/zinc/25/06/30/573250630.db2.gz HXYUAKCTVKYNKK-UHFFFAOYSA-N -1 0 183.207 0.472 10 0 ACAERM CCn1ncc(COC)c1C(=O)[O-] 257980766 573258623 /nfs/dbraw/zinc/25/86/23/573258623.db2.gz WVEXTJJNVBRHRZ-UHFFFAOYSA-N -1 0 184.195 0.748 10 0 ACAERM O=C([O-])C[C@H](CO)c1ccc(O)cc1 257836111 573600671 /nfs/dbraw/zinc/60/06/71/573600671.db2.gz ALJWOYNXESFYQK-MRVPVSSYSA-N -1 0 196.202 0.943 10 0 ACAERM Cc1cc(C)n(CCC(=O)[N-]C#N)n1 86085115 573258150 /nfs/dbraw/zinc/25/81/50/573258150.db2.gz RVUHRCWTCWXWTA-UHFFFAOYSA-N -1 0 192.222 0.487 10 0 ACAERM O=C([O-])c1nccnc1F 116295222 573258185 /nfs/dbraw/zinc/25/81/85/573258185.db2.gz KHKQEBOUFIBMOG-UHFFFAOYSA-N -1 0 142.089 0.314 10 0 ACAERM CCC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087220 573258189 /nfs/dbraw/zinc/25/81/89/573258189.db2.gz IMKBOQOQOPEGDA-RQJHMYQMSA-N -1 0 183.207 0.542 10 0 ACAERM O=C([O-])[C@H]1C=C[C@H](n2cnnc2)C1 86087476 573258341 /nfs/dbraw/zinc/25/83/41/573258341.db2.gz NXFTUZKLNOXDKY-BQBZGAKWSA-N -1 0 179.179 0.480 10 0 ACAERM CC(C)C(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1 86087464 573258378 /nfs/dbraw/zinc/25/83/78/573258378.db2.gz RTQIHFQCQBOQIE-YUMQZZPRSA-N -1 0 197.234 0.788 10 0 ACAERM CCc1cnc(N)nc1C(=O)[O-] 258488350 573258383 /nfs/dbraw/zinc/25/83/83/573258383.db2.gz JTRARZRSUSMKBN-UHFFFAOYSA-N -1 0 167.168 0.319 10 0 ACAERM CC(=O)OC/C=C\CCC(=O)[O-] 98186227 573258395 /nfs/dbraw/zinc/25/83/95/573258395.db2.gz TVLMERTURHBRHH-RQOWECAXSA-N -1 0 172.180 0.971 10 0 ACAERM C/C=C/C(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1 86087536 573258464 /nfs/dbraw/zinc/25/84/64/573258464.db2.gz RQARWUQWUFHJEO-HZIBQTDNSA-N -1 0 195.218 0.708 10 0 ACAERM CCn1cc(N)c(C(=O)[O-])cc1=O 257980578 573259238 /nfs/dbraw/zinc/25/92/38/573259238.db2.gz ZOSRKAOILBAJQY-UHFFFAOYSA-N -1 0 182.179 0.149 10 0 ACAERM N#C[N-]C(=O)[C@H]1CCSC1 86085139 573259257 /nfs/dbraw/zinc/25/92/57/573259257.db2.gz PGUWSUTUIXWMAI-YFKPBYRVSA-N -1 0 156.210 0.337 10 0 ACAERM Cc1cncc([C@@H](O)C(=O)[O-])c1 116319169 573259377 /nfs/dbraw/zinc/25/93/77/573259377.db2.gz JPRMFMAJQKFEDJ-SSDOTTSWSA-N -1 0 167.164 0.508 10 0 ACAERM CCNC(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 86087902 573258742 /nfs/dbraw/zinc/25/87/42/573258742.db2.gz HTQQMVXBLCCLLH-NKWVEPMBSA-N -1 0 198.222 0.335 10 0 ACAERM O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)C1CC1 86087488 573258819 /nfs/dbraw/zinc/25/88/19/573258819.db2.gz GIGSDQKAFMLQQR-YUMQZZPRSA-N -1 0 195.218 0.542 10 0 ACAERM CCCCc1nc(N)nc(=O)[n-]1 116323332 573258827 /nfs/dbraw/zinc/25/88/27/573258827.db2.gz OQBFJDJXTDMREK-UHFFFAOYSA-N -1 0 168.200 0.090 10 0 ACAERM CC(C)C(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 86087465 573258913 /nfs/dbraw/zinc/25/89/13/573258913.db2.gz RTQIHFQCQBOQIE-JGVFFNPUSA-N -1 0 197.234 0.788 10 0 ACAERM N#C[N-]C(=O)[C@H]1CCCS1 86085136 573258935 /nfs/dbraw/zinc/25/89/35/573258935.db2.gz GFFYYUNZZBYJCT-RXMQYKEDSA-N -1 0 156.210 0.479 10 0 ACAERM O=C([O-])[C@H]1C=C[C@H](N2CCCC2=O)C1 86087264 573258943 /nfs/dbraw/zinc/25/89/43/573258943.db2.gz HKUHDSCDNLHFIL-YUMQZZPRSA-N -1 0 195.218 0.638 10 0 ACAERM CC(=O)Nc1nc(C)cc(C(=O)[O-])n1 142323756 573258946 /nfs/dbraw/zinc/25/89/46/573258946.db2.gz CNSVGJNIAVHTBU-UHFFFAOYSA-N -1 0 195.178 0.442 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@H](N2CCNC2=O)C1 86087274 573259015 /nfs/dbraw/zinc/25/90/15/573259015.db2.gz BENWHFBUSJQDQK-RQJHMYQMSA-N -1 0 196.206 0.041 10 0 ACAERM N#C[N-]C(=O)[C@@H]1CCSC1 86085138 573259021 /nfs/dbraw/zinc/25/90/21/573259021.db2.gz PGUWSUTUIXWMAI-RXMQYKEDSA-N -1 0 156.210 0.337 10 0 ACAERM O=C([O-])c1c(=O)[nH]cc2[nH]ccc12 257981625 573259046 /nfs/dbraw/zinc/25/90/46/573259046.db2.gz ZUTUIHMAHBBKCJ-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM C[C@H](O)c1ccc([C@@H](O)C(=O)[O-])cc1 257981520 573259131 /nfs/dbraw/zinc/25/91/31/573259131.db2.gz DSZYJFIGQNLZOG-IMTBSYHQSA-N -1 0 196.202 0.858 10 0 ACAERM Cn1nccc1/C=C/C(=O)[N-]C#N 86085129 573259143 /nfs/dbraw/zinc/25/91/43/573259143.db2.gz USQJJENKABKGLT-NSCUHMNNSA-N -1 0 176.179 0.031 10 0 ACAERM Cc1cc(=O)c(C(=O)[O-])cn1CCF 235746287 573263177 /nfs/dbraw/zinc/26/31/77/573263177.db2.gz VWTTWMKYVWXJFG-UHFFFAOYSA-N -1 0 199.181 0.824 10 0 ACAERM CO[C@@H]1CCO[C@](C)(C(=O)[O-])C1 238326877 573263185 /nfs/dbraw/zinc/26/31/85/573263185.db2.gz YFHRGQDZBQXNPD-SVRRBLITSA-N -1 0 174.196 0.655 10 0 ACAERM O=C1OC[C@]2(C(=O)[O-])CC=CC[C@H]12 142346603 573262411 /nfs/dbraw/zinc/26/24/11/573262411.db2.gz SMKPNJIBIAQFOV-HZGVNTEJSA-N -1 0 182.175 0.580 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2cnoc2c1 257984797 573262646 /nfs/dbraw/zinc/26/26/46/573262646.db2.gz FBBIEYPIWVTMEB-QMMMGPOBSA-N -1 0 193.158 0.946 10 0 ACAERM Cc1cnc2ncnn2c1C(=O)[O-] 257983151 573262671 /nfs/dbraw/zinc/26/26/71/573262671.db2.gz ZYDFGIDVBBHVTJ-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CCn1nc(C(=O)[O-])c2c1COC2 257983240 573262678 /nfs/dbraw/zinc/26/26/78/573262678.db2.gz ZZYNUKPXTRUUCQ-UHFFFAOYSA-N -1 0 182.179 0.631 10 0 ACAERM O=C([O-])[C@@H]1C[C@@]12CCC[C@H]2O 257984907 573262832 /nfs/dbraw/zinc/26/28/32/573262832.db2.gz BHEIUVIQVZLDJB-BBVRLYRLSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2cnoc2c1 257984791 573262932 /nfs/dbraw/zinc/26/29/32/573262932.db2.gz FBBIEYPIWVTMEB-MRVPVSSYSA-N -1 0 193.158 0.946 10 0 ACAERM CSCc1n[nH]nc1C(=O)[O-] 257992114 573278087 /nfs/dbraw/zinc/27/80/87/573278087.db2.gz YBJFEACMCUCHFK-UHFFFAOYSA-N -1 0 173.197 0.366 10 0 ACAERM CCC[C@](O)(C(=O)[O-])[C@H]1CCOC1 212559496 573277324 /nfs/dbraw/zinc/27/73/24/573277324.db2.gz AAKIOROYQDNRKR-IONNQARKSA-N -1 0 188.223 0.639 10 0 ACAERM CN1CCOc2oc(CC(=O)[O-])cc21 74240607 573277410 /nfs/dbraw/zinc/27/74/10/573277410.db2.gz KLXUCVGGSRRHEX-UHFFFAOYSA-N -1 0 197.190 0.735 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]1N1CCCC1=O 82919530 573277412 /nfs/dbraw/zinc/27/74/12/573277412.db2.gz JXECBKTTZYCLAS-JGVFFNPUSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])Cc1csc2c1C(=O)NC2 74240441 573277547 /nfs/dbraw/zinc/27/75/47/573277547.db2.gz WLXWFZCBNJRXRI-UHFFFAOYSA-N -1 0 197.215 0.619 10 0 ACAERM Cc1nc(O)c(CC(=O)[O-])[nH]1 105723743 573277573 /nfs/dbraw/zinc/27/75/73/573277573.db2.gz CEZYOEYMUBOXDV-UHFFFAOYSA-N -1 0 156.141 0.051 10 0 ACAERM O=C([O-])[C@H](O)c1cnn2ccsc12 74238523 573277579 /nfs/dbraw/zinc/27/75/79/573277579.db2.gz ZRNZJWCXOGELAT-RXMQYKEDSA-N -1 0 198.203 0.514 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H](c2cnco2)N1 74242563 573277706 /nfs/dbraw/zinc/27/77/06/573277706.db2.gz XJQRDIQDBFTLKA-RQJHMYQMSA-N -1 0 196.206 0.942 10 0 ACAERM CN(CC(=O)[O-])C(=O)/C=C/C1CCC1 308537418 573277723 /nfs/dbraw/zinc/27/77/23/573277723.db2.gz SVRTUNYLUIZNFG-AATRIKPKSA-N -1 0 197.234 0.886 10 0 ACAERM Cc1cc(=O)n([C@H]2CCC[C@H]2O)[n-]1 116397324 573277726 /nfs/dbraw/zinc/27/77/26/573277726.db2.gz KZPKHMJQKHXVEX-JGVFFNPUSA-N -1 0 182.223 0.983 10 0 ACAERM C=CC(=O)N[C@@H]1CCCC[C@@H]1C(=O)[O-] 82918862 573277785 /nfs/dbraw/zinc/27/77/85/573277785.db2.gz BGWNBVYARFUQKW-JGVFFNPUSA-N -1 0 197.234 0.932 10 0 ACAERM CC[C@@H](C(=O)[O-])n1c(C)c(C)[nH]c1=O 74238482 573277839 /nfs/dbraw/zinc/27/78/39/573277839.db2.gz XZINCNQSJVZOBO-ZETCQYMHSA-N -1 0 198.222 0.829 10 0 ACAERM O=C([O-])C[C@@H]1CCc2[nH][nH]c(=O)c2C1 74242695 573277873 /nfs/dbraw/zinc/27/78/73/573277873.db2.gz IXQHHQHULOMENU-RXMQYKEDSA-N -1 0 196.206 0.695 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]1N1CCOC1=O 82919544 573277927 /nfs/dbraw/zinc/27/79/27/573277927.db2.gz XJCAUBNMEHVEHN-BQBZGAKWSA-N -1 0 199.206 0.692 10 0 ACAERM C=CC(=O)N[C@@H]1CCCC[C@H]1C(=O)[O-] 82918864 573277959 /nfs/dbraw/zinc/27/79/59/573277959.db2.gz BGWNBVYARFUQKW-HTQZYQBOSA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])c1c([C@@H]2CCC[NH2+]2)[n-][nH]c1=O 74240538 573277961 /nfs/dbraw/zinc/27/79/61/573277961.db2.gz VPEATFHNAFJZMB-BYPYZUCNSA-N -1 0 197.194 0.238 10 0 ACAERM Cc1c([C@](C)(O)CC(=O)[O-])cnn1C 74238445 573277980 /nfs/dbraw/zinc/27/79/80/573277980.db2.gz LFODZVQFDDLNGJ-SECBINFHSA-N -1 0 198.222 0.411 10 0 ACAERM O=C([O-])Cc1nc(-c2cc[nH]n2)no1 74247263 573290225 /nfs/dbraw/zinc/29/02/25/573290225.db2.gz XWYLTCPOPRKQOS-UHFFFAOYSA-N -1 0 194.150 0.087 10 0 ACAERM COC[C@@H](C)[C@](C)(O)C(=O)[O-] 86186768 573289661 /nfs/dbraw/zinc/28/96/61/573289661.db2.gz REUCQNZZJIKYGD-VDTYLAMSSA-N -1 0 162.185 0.105 10 0 ACAERM CC[C@@](O)(C(=O)[O-])[C@H]1CCCOC1 86187404 573289685 /nfs/dbraw/zinc/28/96/85/573289685.db2.gz PZPQWDZQGJCKLA-CBAPKCEASA-N -1 0 188.223 0.639 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@H]1CCCOC1 86186910 573289769 /nfs/dbraw/zinc/28/97/69/573289769.db2.gz NHQCBTMPHBHGKU-POYBYMJQSA-N -1 0 174.196 0.249 10 0 ACAERM COC[C@H](C)[C@](C)(O)C(=O)[O-] 86186766 573289792 /nfs/dbraw/zinc/28/97/92/573289792.db2.gz REUCQNZZJIKYGD-FSPLSTOPSA-N -1 0 162.185 0.105 10 0 ACAERM O=C([O-])C[C@@H]1CCc2c1nc[nH]c2=O 74247194 573289833 /nfs/dbraw/zinc/28/98/33/573289833.db2.gz CXAYZKOEJXALCY-YFKPBYRVSA-N -1 0 194.190 0.274 10 0 ACAERM O=C([O-])C[C@@H]1Oc2ccccc2[C@H]1O 74247224 573289900 /nfs/dbraw/zinc/28/99/00/573289900.db2.gz ZRNQEHUOROQEBT-WCBMZHEXSA-N -1 0 194.186 0.956 10 0 ACAERM Cc1c(CC(=O)[O-])nn2c(C)c[nH]c12 74248558 573289978 /nfs/dbraw/zinc/28/99/78/573289978.db2.gz JPHDFKRMNBMMNX-UHFFFAOYSA-N -1 0 193.206 0.906 10 0 ACAERM CC/C(C(=O)[O-])=C(/C)C(N)=O 116512221 573290009 /nfs/dbraw/zinc/29/00/09/573290009.db2.gz SDXNOEJIKMWUGT-SNAWJCMRSA-N -1 0 157.169 0.283 10 0 ACAERM O=C([O-])C[C@]1(O)COc2ccccc21 74247221 573290014 /nfs/dbraw/zinc/29/00/14/573290014.db2.gz BRZGKKBOCKDVGN-JTQLQIEISA-N -1 0 194.186 0.741 10 0 ACAERM Cn1ncc2cc(CC(=O)[O-])n(C)c21 74248556 573290086 /nfs/dbraw/zinc/29/00/86/573290086.db2.gz IXQWHAXZCGFODX-UHFFFAOYSA-N -1 0 193.206 0.539 10 0 ACAERM Cc1nc2c(c(CC(=O)[O-])n1)OCC2 74247129 573290137 /nfs/dbraw/zinc/29/01/37/573290137.db2.gz DDOVBFZRMYXIRI-UHFFFAOYSA-N -1 0 194.190 0.347 10 0 ACAERM Cn1cnc(-c2ocnc2C(=O)[O-])c1 236106743 573290154 /nfs/dbraw/zinc/29/01/54/573290154.db2.gz FIKCPBHEXDHPFL-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM O=C([O-])c1nonc1-c1ncco1 74302882 573312238 /nfs/dbraw/zinc/31/22/38/573312238.db2.gz XHRGLXUIXRIGMC-UHFFFAOYSA-N -1 0 181.107 0.423 10 0 ACAERM CN(C)Cc1cc(C(=O)[O-])on1 258001083 573312405 /nfs/dbraw/zinc/31/24/05/573312405.db2.gz ZBVAGTRTIOKCRW-UHFFFAOYSA-N -1 0 170.168 0.434 10 0 ACAERM CCc1nc(O)c(CC(=O)[O-])[nH]1 106774956 573312445 /nfs/dbraw/zinc/31/24/45/573312445.db2.gz QZFBDESJONKIPQ-UHFFFAOYSA-N -1 0 170.168 0.305 10 0 ACAERM O=C([O-])C[C@H]1CCc2ncncc21 74306584 573312474 /nfs/dbraw/zinc/31/24/74/573312474.db2.gz AANDLEKCLIOHNU-ZCFIWIBFSA-N -1 0 178.191 0.981 10 0 ACAERM Cn1cc2c(n1)[C@H](CC(=O)[O-])CC2 74304002 573311957 /nfs/dbraw/zinc/31/19/57/573311957.db2.gz DDNBZZGCJUNHBV-LURJTMIESA-N -1 0 180.207 0.925 10 0 ACAERM O=C([O-])C[C@@H]1CCc2ncncc21 74306586 573311999 /nfs/dbraw/zinc/31/19/99/573311999.db2.gz AANDLEKCLIOHNU-LURJTMIESA-N -1 0 178.191 0.981 10 0 ACAERM CCc1c(C(=O)[O-])nnn1CC1CC1 50214161 573312030 /nfs/dbraw/zinc/31/20/30/573312030.db2.gz QBYWHPLULINWEF-UHFFFAOYSA-N -1 0 195.222 0.949 10 0 ACAERM O=C([O-])Cc1ncc2cnoc2n1 74305640 573312032 /nfs/dbraw/zinc/31/20/32/573312032.db2.gz UDUKDDSNSHQTMS-UHFFFAOYSA-N -1 0 179.135 0.245 10 0 ACAERM Cn1cc2c(n1)CC[C@H]2CC(=O)[O-] 74304012 573312067 /nfs/dbraw/zinc/31/20/67/573312067.db2.gz AJAOWZGERJORAX-LURJTMIESA-N -1 0 180.207 0.925 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)OCC2 74304288 573312171 /nfs/dbraw/zinc/31/21/71/573312171.db2.gz SSVJVMFFGQIUII-UHFFFAOYSA-N -1 0 180.163 0.039 10 0 ACAERM CSCCn1ccc(C(=O)[O-])n1 129462890 573313150 /nfs/dbraw/zinc/31/31/50/573313150.db2.gz ULLNZAUKHPDXTR-UHFFFAOYSA-N -1 0 186.236 0.944 10 0 ACAERM CN(CCO)c1ccc(C(=O)[O-])o1 50908656 573601743 /nfs/dbraw/zinc/60/17/43/573601743.db2.gz CWNLWJZRAJQATK-UHFFFAOYSA-N -1 0 185.179 0.406 10 0 ACAERM C[C@@H]1C(=O)CC(=O)C[C@H]1C(=O)[O-] 238456983 573601747 /nfs/dbraw/zinc/60/17/47/573601747.db2.gz IRASGICKVNIEKP-UJURSFKZSA-N -1 0 170.164 0.255 10 0 ACAERM S=c1nc([C@H]2CCOC2)[n-]o1 83718290 573601794 /nfs/dbraw/zinc/60/17/94/573601794.db2.gz BOJKCSWUDLLFCJ-BYPYZUCNSA-N -1 0 172.209 0.862 10 0 ACAERM CC1(C)C=C(C(=O)[O-])C(=O)O1 75542383 573601810 /nfs/dbraw/zinc/60/18/10/573601810.db2.gz LMMVRNGZPFSWLU-UHFFFAOYSA-N -1 0 156.137 0.333 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CCc2cccnc21 86735480 573601854 /nfs/dbraw/zinc/60/18/54/573601854.db2.gz MAVQCOXBPDKAJT-CBAPKCEASA-N -1 0 193.202 0.557 10 0 ACAERM CCCc1cnc(NCC(=O)[O-])nc1 259414093 573312727 /nfs/dbraw/zinc/31/27/27/573312727.db2.gz WILMYEQELRMHAH-UHFFFAOYSA-N -1 0 195.222 0.926 10 0 ACAERM O=C([O-])C[C@H]1Cc2cncnc2C1 74306579 573312805 /nfs/dbraw/zinc/31/28/05/573312805.db2.gz JSPZOFYHIVJURV-LURJTMIESA-N -1 0 178.191 0.666 10 0 ACAERM O=C([O-])c1nonc1-c1cnoc1 74302879 573312810 /nfs/dbraw/zinc/31/28/10/573312810.db2.gz RUDOLGMOHFENOD-UHFFFAOYSA-N -1 0 181.107 0.423 10 0 ACAERM Cc1cn2c(CC(=O)[O-])cnc2[nH]1 74305549 573313034 /nfs/dbraw/zinc/31/30/34/573313034.db2.gz KQCGJHKHJPOEDP-UHFFFAOYSA-N -1 0 179.179 0.598 10 0 ACAERM Cc1cncc(CCC(=O)[O-])n1 74338234 573322520 /nfs/dbraw/zinc/32/25/20/573322520.db2.gz ZKNPJEGXZBAFTG-UHFFFAOYSA-N -1 0 166.180 0.802 10 0 ACAERM CO[C@H]1CC(=O)C(C)=C1[O-] 238341156 573322626 /nfs/dbraw/zinc/32/26/26/573322626.db2.gz UCJCRPCZVMGECM-XINAWCOVSA-N -1 0 142.154 0.179 10 0 ACAERM O=C([O-])[C@@H]1CN(C2CCCC2)C(=O)N1 106875269 573322654 /nfs/dbraw/zinc/32/26/54/573322654.db2.gz HXCZISDDWHAFLH-ZETCQYMHSA-N -1 0 198.222 0.407 10 0 ACAERM O=C([O-])C[C@@H]1CCC(=O)N(C2CC2)C1 106874261 573322790 /nfs/dbraw/zinc/32/27/90/573322790.db2.gz LYWNYNFFUXJHIY-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@H]1CN(C2CCCC2)C(=O)N1 106875267 573323061 /nfs/dbraw/zinc/32/30/61/573323061.db2.gz HXCZISDDWHAFLH-SSDOTTSWSA-N -1 0 198.222 0.407 10 0 ACAERM COC(=O)c1n[nH]c(=S)[n-]1 238341637 573323062 /nfs/dbraw/zinc/32/30/62/573323062.db2.gz QLQNQVUXZWFPHH-UHFFFAOYSA-N -1 0 159.170 0.254 10 0 ACAERM CCC[C@H]1NC(=O)NC(C)=C1C(=O)[O-] 106875240 573323168 /nfs/dbraw/zinc/32/31/68/573323168.db2.gz BPMFBKSJXUVNFG-ZCFIWIBFSA-N -1 0 198.222 0.827 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@@H]1[C@H]1CCOC1 86245380 573333486 /nfs/dbraw/zinc/33/34/86/573333486.db2.gz QZOBTVOFMZVEFJ-XLPZGREQSA-N -1 0 186.207 0.513 10 0 ACAERM O=C([O-])[C@H](F)[C@H](O)C1CC1 86243905 573333507 /nfs/dbraw/zinc/33/35/07/573333507.db2.gz FJWCEGMJTZNLNH-RFZPGFLSSA-N -1 0 148.133 0.180 10 0 ACAERM CN1C(=O)[C@H](C2CCC2)C[C@@H]1C(=O)[O-] 258006863 573333560 /nfs/dbraw/zinc/33/35/60/573333560.db2.gz GVNKPQCJXZBYQE-JGVFFNPUSA-N -1 0 197.234 0.718 10 0 ACAERM CC(C)[C@](C)(O)CN/C=C/C(=O)[O-] 308345272 573334187 /nfs/dbraw/zinc/33/41/87/573334187.db2.gz UWNOVXCJWVMOLZ-XNPJLODASA-N -1 0 187.239 0.581 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@@H]1[C@@H]1CCOC1 86245379 573333635 /nfs/dbraw/zinc/33/36/35/573333635.db2.gz QZOBTVOFMZVEFJ-BWZBUEFSSA-N -1 0 186.207 0.513 10 0 ACAERM CC(C)(C)[C@@H](O)[C@H](F)C(=O)[O-] 86244039 573333719 /nfs/dbraw/zinc/33/37/19/573333719.db2.gz WVRCIYRMQSOZSA-WHFBIAKZSA-N -1 0 164.176 0.816 10 0 ACAERM O=S(=O)([O-])c1ccc(F)cc1O 143637608 573333834 /nfs/dbraw/zinc/33/38/34/573333834.db2.gz QZCULNYOKSFUKL-UHFFFAOYSA-N -1 0 192.167 0.778 10 0 ACAERM O=C([O-])c1cccc(CNCCF)n1 308560025 573333931 /nfs/dbraw/zinc/33/39/31/573333931.db2.gz VHQVRGNADXBZHL-UHFFFAOYSA-N -1 0 198.197 0.839 10 0 ACAERM COc1ccc(C(=O)[O-])c2n[nH]nc12 238359731 573333399 /nfs/dbraw/zinc/33/33/99/573333399.db2.gz CDCJFSBLXXWZDN-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM COC1=NO[C@](C)(C(=O)[O-])C1 258633314 573337176 /nfs/dbraw/zinc/33/71/76/573337176.db2.gz YAWBRKIDNNRAGV-LURJTMIESA-N -1 0 159.141 0.210 10 0 ACAERM CC1(C(=O)N(CC(=O)[O-])C2CC2)CC1 308560820 573336562 /nfs/dbraw/zinc/33/65/62/573336562.db2.gz XDMWURYHLSLROO-UHFFFAOYSA-N -1 0 197.234 0.862 10 0 ACAERM C/C=C(\C=C\C(=O)[O-])C(=O)OC 238355219 573336649 /nfs/dbraw/zinc/33/66/49/573336649.db2.gz BUOVJJBCZQPEQS-UTTVJGTNSA-N -1 0 170.164 0.747 10 0 ACAERM COC1=NO[C@@](C)(C(=O)[O-])C1 258633316 573336725 /nfs/dbraw/zinc/33/67/25/573336725.db2.gz YAWBRKIDNNRAGV-ZCFIWIBFSA-N -1 0 159.141 0.210 10 0 ACAERM CO[N-]C(=O)[C@H](O)c1ccc(C)cc1 238354487 573336900 /nfs/dbraw/zinc/33/69/00/573336900.db2.gz GURMUZNDWBHEFY-SECBINFHSA-N -1 0 195.218 0.706 10 0 ACAERM CC(C)[C@@](C)(O)CN/C=C/C(=O)[O-] 308345270 573336980 /nfs/dbraw/zinc/33/69/80/573336980.db2.gz UWNOVXCJWVMOLZ-MOVJSRMASA-N -1 0 187.239 0.581 10 0 ACAERM O=C([O-])[C@@H](CO)C1CSC1 107120131 573356687 /nfs/dbraw/zinc/35/66/87/573356687.db2.gz VJYKACHDEZCIQG-YFKPBYRVSA-N -1 0 162.210 0.043 10 0 ACAERM O=C([O-])c1noc2nccnc12 107120425 573356199 /nfs/dbraw/zinc/35/61/99/573356199.db2.gz JUAFWVCPTJIUOS-UHFFFAOYSA-N -1 0 165.108 0.316 10 0 ACAERM O=C([O-])c1cnc2ocnc2c1 107120285 573356230 /nfs/dbraw/zinc/35/62/30/573356230.db2.gz CELCMINOLSMZLT-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM CON[C@H](C)[C@H](C)C(=O)[O-] 86302292 573356567 /nfs/dbraw/zinc/35/65/67/573356567.db2.gz LQKMJYDCHKAISO-CRCLSJGQSA-N -1 0 147.174 0.247 10 0 ACAERM CN[C@H](C(=O)[O-])c1nc(C(C)C)c[nH]1 259089825 573356590 /nfs/dbraw/zinc/35/65/90/573356590.db2.gz MTUWYNHEPFIJMK-ZETCQYMHSA-N -1 0 197.238 0.878 10 0 ACAERM O=C([O-])c1ccc2c(n1)OCC2 107120434 573356604 /nfs/dbraw/zinc/35/66/04/573356604.db2.gz BLAGOPKHTYLEDA-UHFFFAOYSA-N -1 0 165.148 0.715 10 0 ACAERM C[C@]1(CC(=O)[O-])COCCO1 107119760 573356610 /nfs/dbraw/zinc/35/66/10/573356610.db2.gz UXMUYONMSRSGMW-ZETCQYMHSA-N -1 0 160.169 0.267 10 0 ACAERM O=C([O-])[C@@H]1CCNc2ccnn21 107121061 573361419 /nfs/dbraw/zinc/36/14/19/573361419.db2.gz DEVTYYMBCJPJJM-YFKPBYRVSA-N -1 0 167.168 0.324 10 0 ACAERM O=C([O-])c1nc(CO)n2c1CCCC2 258493810 573360815 /nfs/dbraw/zinc/36/08/15/573360815.db2.gz ZMQTZMLKMSBZDG-UHFFFAOYSA-N -1 0 196.206 0.410 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)[S@](C)=O 86309635 573360872 /nfs/dbraw/zinc/36/08/72/573360872.db2.gz SJVUBNWNMNKRLB-LBACSGLVSA-N -1 0 164.226 0.474 10 0 ACAERM O=C([O-])Cc1ncn(C2CC2)n1 107121115 573361112 /nfs/dbraw/zinc/36/11/12/573361112.db2.gz YPQKWDIVNXJPID-UHFFFAOYSA-N -1 0 167.168 0.240 10 0 ACAERM C=CC[S@](=O)[C@H](CC)C(=O)[O-] 150332774 573361240 /nfs/dbraw/zinc/36/12/40/573361240.db2.gz GVCBVOUOXCIEBJ-KSBSHMNSSA-N -1 0 176.237 0.784 10 0 ACAERM Nc1cnn2cc(C(=O)[O-])cnc12 107126147 573363707 /nfs/dbraw/zinc/36/37/07/573363707.db2.gz VBAUHOZMOODTMJ-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM CCON[C@@H](C)CCC(=O)[O-] 133041633 573363076 /nfs/dbraw/zinc/36/30/76/573363076.db2.gz CASNXGDJECJURT-LURJTMIESA-N -1 0 161.201 0.781 10 0 ACAERM COc1cc(C(=O)[O-])cccc1=O 238361231 573363096 /nfs/dbraw/zinc/36/30/96/573363096.db2.gz BSNINOIHDYQICZ-UHFFFAOYSA-N -1 0 180.159 0.754 10 0 ACAERM Cc1nc2ncc(C(=O)[O-])cn2n1 107126152 573363100 /nfs/dbraw/zinc/36/31/00/573363100.db2.gz JUABNXLYZQTNIG-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CNC(=S)N1CCC[C@@H]1C(=O)[O-] 238361084 573363123 /nfs/dbraw/zinc/36/31/23/573363123.db2.gz ZURLSWKLQOQXKR-RXMQYKEDSA-N -1 0 188.252 0.040 10 0 ACAERM O=C([O-])C1=N[C@@H](C2CCC2)CO1 258007803 573363203 /nfs/dbraw/zinc/36/32/03/573363203.db2.gz FGSHHDREPYIJEY-ZCFIWIBFSA-N -1 0 169.180 0.668 10 0 ACAERM O=C1CC[C@]2(C(=O)[O-])CCC[C@H]2N1 107129241 573363243 /nfs/dbraw/zinc/36/32/43/573363243.db2.gz QGWCGWAMHHUYIG-HZGVNTEJSA-N -1 0 183.207 0.520 10 0 ACAERM CCc1nnc2n1C[C@H](C(=O)[O-])C2 107128039 573363370 /nfs/dbraw/zinc/36/33/70/573363370.db2.gz ZPMUPMRZXRJOBV-RXMQYKEDSA-N -1 0 181.195 0.097 10 0 ACAERM COc1ccc(C(=O)[O-])oc1=O 238360911 573363412 /nfs/dbraw/zinc/36/34/12/573363412.db2.gz OOTKEMZEJVTQBA-UHFFFAOYSA-N -1 0 170.120 0.347 10 0 ACAERM Nc1cccn2nc(C(=O)[O-])cc12 107125704 573363455 /nfs/dbraw/zinc/36/34/55/573363455.db2.gz FDHFNJLVTUCZPR-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM COC(=O)C/C(=C/F)C(=O)[O-] 238380087 573363479 /nfs/dbraw/zinc/36/34/79/573363479.db2.gz VUDSGQLVSZNOAS-ARJAWSKDSA-N -1 0 162.116 0.488 10 0 ACAERM COP(=O)(OC)c1c[n-][nH]c1=O 238361429 573363503 /nfs/dbraw/zinc/36/35/03/573363503.db2.gz CKAIEUAXXSAKPW-UHFFFAOYSA-N -1 0 192.111 0.227 10 0 ACAERM CCc1cnn(C)c(=O)c1C(=O)[O-] 258011191 573363687 /nfs/dbraw/zinc/36/36/87/573363687.db2.gz QXNJVAJUDTYZSN-UHFFFAOYSA-N -1 0 182.179 0.041 10 0 ACAERM C=CC(=O)N1CC[C@H](C(=O)[O-])C[C@@H]1C 235574993 573368879 /nfs/dbraw/zinc/36/88/79/573368879.db2.gz ZHTAWBXHZYGSPJ-YUMQZZPRSA-N -1 0 197.234 0.884 10 0 ACAERM CC(C)N1CC(C(=O)[O-])C(=O)C1=O 107130775 573368992 /nfs/dbraw/zinc/36/89/92/573368992.db2.gz BUFPDTWHUNSJRN-UHFFFAOYSA-N -1 0 185.179 0.134 10 0 ACAERM CCNc1nncc(C(=O)[O-])n1 258492840 573369017 /nfs/dbraw/zinc/36/90/17/573369017.db2.gz KJEORMCGFGAIBP-UHFFFAOYSA-N -1 0 168.156 0.002 10 0 ACAERM CC/C=C\C(=O)OCC(=O)[N-]OC 308367140 573368667 /nfs/dbraw/zinc/36/86/67/573368667.db2.gz OONQIXKRLHBYEB-PLNGDYQASA-N -1 0 187.195 0.173 10 0 ACAERM O=C([O-])[C@@H]1CSCC12OCCO2 107134345 573368830 /nfs/dbraw/zinc/36/88/30/573368830.db2.gz GQOSAGOHVFATAS-YFKPBYRVSA-N -1 0 190.220 0.177 10 0 ACAERM Cc1nc([C@@](C)(F)CC(=O)[O-])n[nH]1 107132472 573368841 /nfs/dbraw/zinc/36/88/41/573368841.db2.gz ZTIHXRPXJVKSGV-ZETCQYMHSA-N -1 0 187.174 0.773 10 0 ACAERM Cc1nn2cc(C(=O)[O-])cnc2c1N 107135541 573369757 /nfs/dbraw/zinc/36/97/57/573369757.db2.gz FBTPLLIKSKCBKU-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM CN(C(=O)C(=O)[O-])c1ccc[nH]1 258638491 573369785 /nfs/dbraw/zinc/36/97/85/573369785.db2.gz ABVWOZKLORGSSF-UHFFFAOYSA-N -1 0 168.152 0.062 10 0 ACAERM COc1cc(C)c(N)c(C(=O)[O-])c1O 214870398 573369247 /nfs/dbraw/zinc/36/92/47/573369247.db2.gz FARKYEIOENYTFL-UHFFFAOYSA-N -1 0 197.190 0.990 10 0 ACAERM C[C@H]1C=C[C@@H](CC(=O)[O-])O1 214792150 573369315 /nfs/dbraw/zinc/36/93/15/573369315.db2.gz HBHQEAXKXCLMPF-WDSKDSINSA-N -1 0 142.154 0.805 10 0 ACAERM COC(=O)C1=CCC[C@@]1(C)C(=O)[O-] 238380247 573369432 /nfs/dbraw/zinc/36/94/32/573369432.db2.gz DUGLTHZXWPOJBT-SECBINFHSA-N -1 0 184.191 0.971 10 0 ACAERM O=C([O-])CC(=O)NC[C@@H]1CC1(F)F 717383758 573381261 /nfs/dbraw/zinc/38/12/61/573381261.db2.gz GJFCJGMLAYSDSV-BYPYZUCNSA-N -1 0 193.149 0.233 10 0 ACAERM COC1=C(C(=O)[O-])CN(C(C)C)C1=O 107142086 573381303 /nfs/dbraw/zinc/38/13/03/573381303.db2.gz PGVHKIVVJRAGLW-UHFFFAOYSA-N -1 0 199.206 0.222 10 0 ACAERM COCCONC(=O)C[C@@H]1C[C@@H]1C 308378220 573380894 /nfs/dbraw/zinc/38/08/94/573380894.db2.gz TXACEUXRYSJCBD-YUMQZZPRSA-N -1 0 187.239 0.727 10 0 ACAERM COc1ccncc1[C@H]([NH3+])CC(=O)[O-] 308378123 573380976 /nfs/dbraw/zinc/38/09/76/573380976.db2.gz DXGNYJXUGOBPSG-SSDOTTSWSA-N -1 0 196.206 0.565 10 0 ACAERM Cn1ccc(C(=O)[O-])c1N 107156516 573381049 /nfs/dbraw/zinc/38/10/49/573381049.db2.gz QANLTCOCVQBMES-UHFFFAOYSA-N -1 0 140.142 0.306 10 0 ACAERM CSC[C@H]1COC(=O)[C@@H]1C(=O)[O-] 238374691 573382038 /nfs/dbraw/zinc/38/20/38/573382038.db2.gz KVDRXRZLGFVNTE-UHNVWZDZSA-N -1 0 190.220 0.223 10 0 ACAERM CO[C@@](C)(C(=O)[O-])C1(O)CCCC1 238374540 573382105 /nfs/dbraw/zinc/38/21/05/573382105.db2.gz LBOSJLGIIOCLEX-QMMMGPOBSA-N -1 0 188.223 0.781 10 0 ACAERM COc1[n-]c(C=O)cc(=O)c1OC 238374387 573382305 /nfs/dbraw/zinc/38/23/05/573382305.db2.gz WYFQLBXBUVXKHC-UHFFFAOYSA-N -1 0 183.163 0.617 10 0 ACAERM O=C([O-])[C@H]1COc2c(O)cccc2N1 259432267 573382348 /nfs/dbraw/zinc/38/23/48/573382348.db2.gz KZLKGRGZVBUSAG-ZCFIWIBFSA-N -1 0 195.174 0.650 10 0 ACAERM COCCON[C@@H](C)CC(=O)[O-] 133202089 573382444 /nfs/dbraw/zinc/38/24/44/573382444.db2.gz XFCPZGHKHYMEPU-LURJTMIESA-N -1 0 177.200 0.017 10 0 ACAERM CC(C)CONCCC(=O)[O-] 133170966 573383733 /nfs/dbraw/zinc/38/37/33/573383733.db2.gz RGZFVYUOVPKCJF-UHFFFAOYSA-N -1 0 161.201 0.638 10 0 ACAERM COC(=O)C1=C(C(=O)[O-])[C@@H]2CC[C@H]1O2 238376149 573382953 /nfs/dbraw/zinc/38/29/53/573382953.db2.gz RPQADLYVTDAKBX-CRCLSJGQSA-N -1 0 198.174 0.102 10 0 ACAERM CSC[C@H]1COC(=O)[C@H]1C(=O)[O-] 238374718 573383041 /nfs/dbraw/zinc/38/30/41/573383041.db2.gz KVDRXRZLGFVNTE-RFZPGFLSSA-N -1 0 190.220 0.223 10 0 ACAERM CSCC[C@H]1OC(=O)[N-]C1=O 118042758 573383096 /nfs/dbraw/zinc/38/30/96/573383096.db2.gz YAFPYSRADZDBFU-SCSAIBSYSA-N -1 0 175.209 0.375 10 0 ACAERM C[C@@H](C[S@](=O)C(F)F)C(=O)[O-] 83052082 573383149 /nfs/dbraw/zinc/38/31/49/573383149.db2.gz YXRDLINLMOBZBJ-AGPWLVQFSA-N -1 0 186.179 0.678 10 0 ACAERM C[C@H](C[S@@](=O)C(F)F)C(=O)[O-] 83052081 573383250 /nfs/dbraw/zinc/38/32/50/573383250.db2.gz YXRDLINLMOBZBJ-WQCBKAMWSA-N -1 0 186.179 0.678 10 0 ACAERM CO[C@@H](C(=O)[O-])C(F)(F)F 107159169 573383261 /nfs/dbraw/zinc/38/32/61/573383261.db2.gz WQZLHGKPMFDLSG-REOHCLBHSA-N -1 0 158.075 0.648 10 0 ACAERM COc1nc(C=O)ccc1[O-] 238374487 573383353 /nfs/dbraw/zinc/38/33/53/573383353.db2.gz WEBKQDFYBHHLKG-UHFFFAOYSA-N -1 0 153.137 0.608 10 0 ACAERM C[C@@H](CN1C[C@H](F)[C@H](F)C1)C(=O)[O-] 714686585 573383631 /nfs/dbraw/zinc/38/36/31/573383631.db2.gz HFJPBZXTKLKJEQ-LYFYHCNISA-N -1 0 193.193 0.699 10 0 ACAERM CO[C@@H]1C=C[C@@H](CC(=O)[O-])CO1 238375568 573383641 /nfs/dbraw/zinc/38/36/41/573383641.db2.gz GTUDFXMNFRNOIZ-XPUUQOCRSA-N -1 0 172.180 0.636 10 0 ACAERM O=C([O-])Cc1cc(C2CC2)n[nH]1 107161029 573390664 /nfs/dbraw/zinc/39/06/64/573390664.db2.gz CHXIOQHNBIPTMO-UHFFFAOYSA-N -1 0 166.180 0.914 10 0 ACAERM [NH3+]Cc1c(F)c(O)cc(O)c1F 258012207 573390031 /nfs/dbraw/zinc/39/00/31/573390031.db2.gz NCZDLUUQDKRBTI-UHFFFAOYSA-N -1 0 175.134 0.835 10 0 ACAERM C[C@@H]1C(=O)N(CCC(=O)[O-])C(=O)[C@@H]1C 118199787 573390066 /nfs/dbraw/zinc/39/00/66/573390066.db2.gz KFYQHCPOQIMOMF-OLQVQODUSA-N -1 0 199.206 0.102 10 0 ACAERM C[C@H](CC(=O)[O-])c1cncnn1 107161409 573390578 /nfs/dbraw/zinc/39/05/78/573390578.db2.gz CHDWIOSITJXOCD-RXMQYKEDSA-N -1 0 167.168 0.450 10 0 ACAERM COc1cccc(N)c1[C@H](O)C(=O)[O-] 238378778 573392212 /nfs/dbraw/zinc/39/22/12/573392212.db2.gz JBOHFMVFRAOEIP-QMMMGPOBSA-N -1 0 197.190 0.395 10 0 ACAERM O=Cc1c(C(=O)[O-])ccnc1F 118339306 573392337 /nfs/dbraw/zinc/39/23/37/573392337.db2.gz DNDHVHKKGFGZDA-UHFFFAOYSA-N -1 0 169.111 0.731 10 0 ACAERM Cc1nc([C@H](C)[C@@H](C)C(=O)[O-])n(C)n1 235583901 573392383 /nfs/dbraw/zinc/39/23/83/573392383.db2.gz RLCHYDUZGFZPEH-PHDIDXHHSA-N -1 0 197.238 0.948 10 0 ACAERM O=Cc1ccc2c(=O)occ-2[n-]1 118275756 573392450 /nfs/dbraw/zinc/39/24/50/573392450.db2.gz KBDASPXYRUUXKT-UHFFFAOYSA-N -1 0 163.132 0.565 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)c1nc(N)n[nH]1 235583832 573392754 /nfs/dbraw/zinc/39/27/54/573392754.db2.gz ZVUYQOVDRPYQCN-QWWZWVQMSA-N -1 0 184.199 0.211 10 0 ACAERM CO[C@@]12CC[C@@H](C[C@@H]1C(=O)[O-])C(=O)C2 238385500 573397306 /nfs/dbraw/zinc/39/73/06/573397306.db2.gz AVHMGJMBBBBAJF-NYNCVSEMSA-N -1 0 198.218 0.845 10 0 ACAERM CCO[C@]1(CC(=O)[O-])CCOC1 257809995 573397519 /nfs/dbraw/zinc/39/75/19/573397519.db2.gz ADDFDWVMKNYMOG-QMMMGPOBSA-N -1 0 174.196 0.657 10 0 ACAERM CS[C@H](C(=O)[O-])[C@@H](O)C(C)C 238386491 573397584 /nfs/dbraw/zinc/39/75/84/573397584.db2.gz UNXTXWCZHCMDRM-WDSKDSINSA-N -1 0 178.253 0.820 10 0 ACAERM COC/C=C(/F)C(=O)[O-] 118328549 573397604 /nfs/dbraw/zinc/39/76/04/573397604.db2.gz KNKQVHJZTVSSOM-DUXPYHPUSA-N -1 0 134.106 0.571 10 0 ACAERM CS[C@H](C(=O)[O-])[C@H](O)C(C)C 238386693 573397780 /nfs/dbraw/zinc/39/77/80/573397780.db2.gz UNXTXWCZHCMDRM-RITPCOANSA-N -1 0 178.253 0.820 10 0 ACAERM C[C@@H](CC(=O)[O-])C(=O)c1cn(C)nn1 308577844 573409529 /nfs/dbraw/zinc/40/95/29/573409529.db2.gz NPBSXVUQMTUOMD-YFKPBYRVSA-N -1 0 197.194 0.109 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](Cc2ccco2)O1 259440683 573408986 /nfs/dbraw/zinc/40/89/86/573408986.db2.gz ZXMZKCHKJQASQC-JGVFFNPUSA-N -1 0 198.174 0.648 10 0 ACAERM O=C([O-])C1(C2CCC2)COC1 259101736 573410927 /nfs/dbraw/zinc/41/09/27/573410927.db2.gz FJMXQZCBJVBTGF-UHFFFAOYSA-N -1 0 156.181 0.888 10 0 ACAERM CC(=O)c1nc2c(c(=O)[n-]1)CCC2 257811137 573410806 /nfs/dbraw/zinc/41/08/06/573410806.db2.gz AWJYKFMOJZTFKR-UHFFFAOYSA-N -1 0 178.191 0.874 10 0 ACAERM O=C([O-])c1ncc2cccc(O)n12 257811208 573418020 /nfs/dbraw/zinc/41/80/20/573418020.db2.gz AZTNJVGBWYGKAY-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM CCc1cnc(C(=O)[O-])n1C 107219539 573417381 /nfs/dbraw/zinc/41/73/81/573417381.db2.gz JEJPRTKRDWJZPJ-UHFFFAOYSA-N -1 0 154.169 0.681 10 0 ACAERM CN(CCO)c1ccc(C(=O)[O-])nc1 129980037 573417521 /nfs/dbraw/zinc/41/75/21/573417521.db2.gz YCNWYIBDXBNUPP-UHFFFAOYSA-N -1 0 196.206 0.208 10 0 ACAERM Cc1c(O)ccc([C@@H](O)C(=O)[O-])c1O 258019130 573417596 /nfs/dbraw/zinc/41/75/96/573417596.db2.gz IAJYAYYCSHXXSI-MRVPVSSYSA-N -1 0 198.174 0.524 10 0 ACAERM Nc1cc(CCC(=O)[O-])[nH]n1 107220096 573417792 /nfs/dbraw/zinc/41/77/92/573417792.db2.gz KVOVNGUVJONVGH-UHFFFAOYSA-N -1 0 155.157 0.009 10 0 ACAERM O=C([O-])CNC(=O)NCCC(F)F 308387504 573417870 /nfs/dbraw/zinc/41/78/70/573417870.db2.gz VSSGIKMLADDHBR-UHFFFAOYSA-N -1 0 196.153 0.025 10 0 ACAERM O=C([O-])CN1Cc2ccccc2N1 258024536 573422003 /nfs/dbraw/zinc/42/20/03/573422003.db2.gz ONLVDFHHLWDWKI-UHFFFAOYSA-N -1 0 178.191 0.914 10 0 ACAERM CCn1nnc(C[C@H](C)C(=O)[O-])c1C 214884268 573422017 /nfs/dbraw/zinc/42/20/17/573422017.db2.gz KAQCWOVMKVWCRH-LURJTMIESA-N -1 0 197.238 0.870 10 0 ACAERM Cn1c(C(=O)[O-])nc2c1CCC2 107221783 573421623 /nfs/dbraw/zinc/42/16/23/573421623.db2.gz WVURFKHFBOOGGE-UHFFFAOYSA-N -1 0 166.180 0.607 10 0 ACAERM O=C([O-])Cc1nc(C2CC2)c[nH]1 107221768 573421667 /nfs/dbraw/zinc/42/16/67/573421667.db2.gz CHEFHPQCMBBAQW-UHFFFAOYSA-N -1 0 166.180 0.914 10 0 ACAERM C[C@H](O)[C@H](C)S[C@@H](F)C(=O)[O-] 235593629 573421775 /nfs/dbraw/zinc/42/17/75/573421775.db2.gz FSIRJARVYZRCLJ-VAYJURFESA-N -1 0 182.216 0.869 10 0 ACAERM Cn1nc(OC(F)F)cc1C(=O)[O-] 118725422 573421812 /nfs/dbraw/zinc/42/18/12/573421812.db2.gz UBWQRFNHDZQCBT-UHFFFAOYSA-N -1 0 192.121 0.720 10 0 ACAERM CCOC[C@H](C)O[C@@H](C)C(=O)[O-] 78071883 573421912 /nfs/dbraw/zinc/42/19/12/573421912.db2.gz WFTUSQMKPKQNQT-BQBZGAKWSA-N -1 0 176.212 0.901 10 0 ACAERM C/C=C/CC(=O)N1CC[C@@H](C(=O)[O-])C1 308389773 573426378 /nfs/dbraw/zinc/42/63/78/573426378.db2.gz IGQVWIBEPWKSPS-UFUPEUMYSA-N -1 0 197.234 0.886 10 0 ACAERM O=C([O-])Cc1nc2c(o1)CCC2 107222430 573426545 /nfs/dbraw/zinc/42/65/45/573426545.db2.gz GHQZLWKHIDRRBK-UHFFFAOYSA-N -1 0 167.164 0.790 10 0 ACAERM O=C([O-])c1n[nH]c2c1C[C@H](F)CC2 257811629 573426650 /nfs/dbraw/zinc/42/66/50/573426650.db2.gz BFHCRUYVYMUHEY-SCSAIBSYSA-N -1 0 184.170 0.935 10 0 ACAERM O=NN1CSCC[C@H]1C(=O)[O-] 144265115 573426775 /nfs/dbraw/zinc/42/67/75/573426775.db2.gz JXDVFMZFOWYFPQ-BYPYZUCNSA-N -1 0 176.197 0.517 10 0 ACAERM C[C@@H]1C(=O)O[C@@H](C(=O)[O-])C1(C)C 238393203 573426810 /nfs/dbraw/zinc/42/68/10/573426810.db2.gz GUJXJQYEKHEUCW-UHNVWZDZSA-N -1 0 172.180 0.659 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](C)C(=O)O1 238393093 573426951 /nfs/dbraw/zinc/42/69/51/573426951.db2.gz QYNFQEAGEBYMCL-VKHMYHEASA-N -1 0 156.137 0.538 10 0 ACAERM O=C([O-])CCOc1cn[nH]c1 258495521 573426991 /nfs/dbraw/zinc/42/69/91/573426991.db2.gz LUBNRCFWBUDUHQ-UHFFFAOYSA-N -1 0 156.141 0.263 10 0 ACAERM O=C([O-])C[C@@H]1CCNC(=S)O1 258028808 573427005 /nfs/dbraw/zinc/42/70/05/573427005.db2.gz OYLCDBMSOCBZMZ-BYPYZUCNSA-N -1 0 175.209 0.125 10 0 ACAERM CO[C@H](C(=O)[O-])c1[nH]cnc1C 238392042 573427024 /nfs/dbraw/zinc/42/70/24/573427024.db2.gz WZBINGDRNDTUTM-LURJTMIESA-N -1 0 170.168 0.490 10 0 ACAERM O=C([O-])C(O)(C(F)F)C(F)F 144182472 573430624 /nfs/dbraw/zinc/43/06/24/573430624.db2.gz KJKLHUYKWBQANF-UHFFFAOYSA-N -1 0 176.065 0.332 10 0 ACAERM O=NN1CSCC[C@@H]1C(=O)[O-] 144265346 573429814 /nfs/dbraw/zinc/42/98/14/573429814.db2.gz JXDVFMZFOWYFPQ-SCSAIBSYSA-N -1 0 176.197 0.517 10 0 ACAERM C[C@@H]1C(=O)O[C@H](C(=O)[O-])C1(C)C 238393336 573429843 /nfs/dbraw/zinc/42/98/43/573429843.db2.gz GUJXJQYEKHEUCW-RFZPGFLSSA-N -1 0 172.180 0.659 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H]1COC(C)(C)O1 238392291 573429922 /nfs/dbraw/zinc/42/99/22/573429922.db2.gz VEAOCERMSUNHQU-RITPCOANSA-N -1 0 190.195 0.238 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(N)n(C)n1 107224152 573429933 /nfs/dbraw/zinc/42/99/33/573429933.db2.gz XMRLQEGPRFUMHF-BYPYZUCNSA-N -1 0 169.184 0.190 10 0 ACAERM COC[C@@]1(C)C(=O)CC[C@@H]1C(=O)[O-] 238392671 573429964 /nfs/dbraw/zinc/42/99/64/573429964.db2.gz MGLSHHVXKQZOGL-HZGVNTEJSA-N -1 0 186.207 0.703 10 0 ACAERM C[C@@H]1C(=O)N[C@@H](C(=O)[O-])C1(C)C 238392242 573429992 /nfs/dbraw/zinc/42/99/92/573429992.db2.gz RWMHKMAQVGDHCM-UHNVWZDZSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H](C[C@@H]1CCC(=O)N1)C(=O)[O-] 238393543 573430131 /nfs/dbraw/zinc/43/01/31/573430131.db2.gz NYYFWSSSUSUADG-WDSKDSINSA-N -1 0 171.196 0.376 10 0 ACAERM CCc1nc(C(=O)[O-])c2ccncn12 258649941 573430159 /nfs/dbraw/zinc/43/01/59/573430159.db2.gz ROLRVPYIKYEGJI-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM CN1CCC[C@H]1c1nc(=O)o[n-]1 258028255 573430309 /nfs/dbraw/zinc/43/03/09/573430309.db2.gz NSEQBWQTBGXMCI-YFKPBYRVSA-N -1 0 169.184 0.542 10 0 ACAERM O=C([O-])C[C@H]1CCNC(=S)O1 258028810 573430431 /nfs/dbraw/zinc/43/04/31/573430431.db2.gz OYLCDBMSOCBZMZ-SCSAIBSYSA-N -1 0 175.209 0.125 10 0 ACAERM CO[C@H]1C[C@@H]1C(=O)[N-]OC(C)C 689954704 573442264 /nfs/dbraw/zinc/44/22/64/573442264.db2.gz JBAPIANCAHIDGP-BQBZGAKWSA-N -1 0 173.212 0.478 10 0 ACAERM O=Cc1nc2c(c(=O)[n-]1)CSCC2 257813621 573441776 /nfs/dbraw/zinc/44/17/76/573441776.db2.gz CGBMDAVWKDOQMB-UHFFFAOYSA-N -1 0 196.231 0.784 10 0 ACAERM CCc1cc(C(=O)[O-])nc(N(C)C)n1 83192133 573442030 /nfs/dbraw/zinc/44/20/30/573442030.db2.gz HNZGODHRJGDBEV-UHFFFAOYSA-N -1 0 195.222 0.803 10 0 ACAERM O=C([O-])Cc1cnoc1[C@H]1CCOC1 257813373 573442090 /nfs/dbraw/zinc/44/20/90/573442090.db2.gz CEKGEQHIVZVHAL-LURJTMIESA-N -1 0 197.190 0.806 10 0 ACAERM Cc1nc(C(=O)[O-])c2n1[C@@H](O)CCC2 258355808 573444912 /nfs/dbraw/zinc/44/49/12/573444912.db2.gz RGZZWWHUAYEIMH-ZETCQYMHSA-N -1 0 196.206 0.717 10 0 ACAERM COC(=O)C(C)=C([O-])c1cncn1C 126254457 573445119 /nfs/dbraw/zinc/44/51/19/573445119.db2.gz YSOJIHSSSWWWAN-ZCFIWIBFSA-N -1 0 196.206 0.412 10 0 ACAERM O=C([O-])Cc1ccnc(Cl)n1 107250060 573445133 /nfs/dbraw/zinc/44/51/33/573445133.db2.gz NDQWAPSFPLRBGZ-UHFFFAOYSA-N -1 0 172.571 0.757 10 0 ACAERM CSc1n[nH]cc1C(=O)[O-] 107249729 573445181 /nfs/dbraw/zinc/44/51/81/573445181.db2.gz JJMHOHXQBRQCHC-UHFFFAOYSA-N -1 0 158.182 0.830 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccc[nH]1 258654353 573445300 /nfs/dbraw/zinc/44/53/00/573445300.db2.gz GJZOWMVUIADSKM-WDSKDSINSA-N -1 0 194.190 0.674 10 0 ACAERM O=C1N[C@@H](C(=O)[O-])[C@@H](C(F)(F)F)O1 107239109 573445304 /nfs/dbraw/zinc/44/53/04/573445304.db2.gz QIHDXNTVXSQROX-NCGGTJAESA-N -1 0 199.084 0.110 10 0 ACAERM O=C(Nc1ccc[nH]1)[C@H]1C[C@H]1C(=O)[O-] 258654346 573445433 /nfs/dbraw/zinc/44/54/33/573445433.db2.gz GJZOWMVUIADSKM-NTSWFWBYSA-N -1 0 194.190 0.674 10 0 ACAERM Cc1nc(C(=O)[O-])c2n1[C@H](O)CCC2 258355806 573445536 /nfs/dbraw/zinc/44/55/36/573445536.db2.gz RGZZWWHUAYEIMH-SSDOTTSWSA-N -1 0 196.206 0.717 10 0 ACAERM CCCC(=O)C(C(=O)OC)=C(C)[O-] 78447388 573453494 /nfs/dbraw/zinc/45/34/94/573453494.db2.gz JCWQBXCYLHBTMZ-QMMMGPOBSA-N -1 0 186.207 0.734 10 0 ACAERM CCCC(=O)C(C(=O)OC)=C(C)[O-] 78447386 573453742 /nfs/dbraw/zinc/45/37/42/573453742.db2.gz JCWQBXCYLHBTMZ-MRVPVSSYSA-N -1 0 186.207 0.734 10 0 ACAERM Cc1[nH]c2c(=O)[nH]cnc2c1C(=O)[O-] 257817257 573453912 /nfs/dbraw/zinc/45/39/12/573453912.db2.gz DTILPDVTESYINH-UHFFFAOYSA-N -1 0 193.162 0.670 10 0 ACAERM NNc1nnc(Cl)c(F)c1F 107266731 573458263 /nfs/dbraw/zinc/45/82/63/573458263.db2.gz MNJGUIMQJBVHCA-UHFFFAOYSA-N -1 0 180.545 0.694 10 0 ACAERM O=C([O-])[C@@H]1Cc2cc(O)ccc2N1 142620435 573458281 /nfs/dbraw/zinc/45/82/81/573458281.db2.gz RHVNPUGBOLSUBV-QMMMGPOBSA-N -1 0 179.175 0.813 10 0 ACAERM CCc1onc(N)c1C(=O)[O-] 258496031 573458296 /nfs/dbraw/zinc/45/82/96/573458296.db2.gz KPJZMGVGTWPWHN-UHFFFAOYSA-N -1 0 156.141 0.517 10 0 ACAERM COC(=O)c1[nH]ccc1CC(=O)[O-] 259612237 573458738 /nfs/dbraw/zinc/45/87/38/573458738.db2.gz DYMRZJXHZNJNMM-UHFFFAOYSA-N -1 0 183.163 0.428 10 0 ACAERM CC(=O)c1nc2c(c(=O)[n-]1)COC2 257817912 573458746 /nfs/dbraw/zinc/45/87/46/573458746.db2.gz DVKMLKCAZPEZPJ-UHFFFAOYSA-N -1 0 180.163 0.415 10 0 ACAERM CC(C)C[C@H]1CN=C(C(=O)[O-])O1 258033830 573458806 /nfs/dbraw/zinc/45/88/06/573458806.db2.gz GFVXICWCWCQWFJ-LURJTMIESA-N -1 0 171.196 0.914 10 0 ACAERM O=C([O-])[C@]1(CO)CCc2ccccc21 107264552 573459855 /nfs/dbraw/zinc/45/98/55/573459855.db2.gz AHCLFEJPXRZFCM-NSHDSACASA-N -1 0 192.214 0.948 10 0 ACAERM O=C([O-])c1ncn2cc(O)ccc12 258377356 573459858 /nfs/dbraw/zinc/45/98/58/573459858.db2.gz SQKYWFQVEUFXBE-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM CCO[C@@]1(C(=O)[O-])CO[C@@H](C)C1 401899701 573459873 /nfs/dbraw/zinc/45/98/73/573459873.db2.gz COHQAXMNLDUWPJ-POYBYMJQSA-N -1 0 174.196 0.655 10 0 ACAERM CCO[C@]1(C(=O)[O-])CO[C@@H](C)C1 401899703 573459932 /nfs/dbraw/zinc/45/99/32/573459932.db2.gz COHQAXMNLDUWPJ-XPUUQOCRSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])[C@H]1Cc2cc(O)ccc2N1 142620216 573460005 /nfs/dbraw/zinc/46/00/05/573460005.db2.gz RHVNPUGBOLSUBV-MRVPVSSYSA-N -1 0 179.175 0.813 10 0 ACAERM O=C([O-])CN1C(=O)N[C@H]2CCCC[C@@H]21 257814893 573460101 /nfs/dbraw/zinc/46/01/01/573460101.db2.gz BJTXGRDTTNWHEM-BQBZGAKWSA-N -1 0 198.222 0.407 10 0 ACAERM COc1nc(C=O)[n-]c(=O)c1C 258497917 573460259 /nfs/dbraw/zinc/46/02/59/573460259.db2.gz KQGLJEMYDQANOA-UHFFFAOYSA-N -1 0 168.152 0.312 10 0 ACAERM Cn1cc(C(C)(C)C(=O)[O-])ccc1=O 257814736 573460280 /nfs/dbraw/zinc/46/02/80/573460280.db2.gz CPUMADQXUXNXNE-UHFFFAOYSA-N -1 0 195.218 0.748 10 0 ACAERM O=C([O-])[C@H](O)c1cccc(CO)c1O 258033483 573460302 /nfs/dbraw/zinc/46/03/02/573460302.db2.gz JEGQSQHPFACLHA-MRVPVSSYSA-N -1 0 198.174 0.003 10 0 ACAERM O=C([O-])CN1C(=O)N[C@@H]2CCCC[C@@H]21 257814896 573460317 /nfs/dbraw/zinc/46/03/17/573460317.db2.gz BJTXGRDTTNWHEM-RQJHMYQMSA-N -1 0 198.222 0.407 10 0 ACAERM C[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC(=O)[O-] 238403842 573460336 /nfs/dbraw/zinc/46/03/36/573460336.db2.gz SNJXPZKVLWSZRK-ZLUOBGJFSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@@H]1C=C[C@@H](CO)[C@@H]1C(=O)[O-] 238403572 573460343 /nfs/dbraw/zinc/46/03/43/573460343.db2.gz CSIZFVAGCCIJNF-DSYKOEDSSA-N -1 0 156.181 0.502 10 0 ACAERM C/C=C/C=C\C(=O)NC/C=C\C(=O)[O-] 308591828 573460363 /nfs/dbraw/zinc/46/03/63/573460363.db2.gz PITLWCBZQTWLTR-GYJIDETGSA-N -1 0 195.218 0.876 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc(CO)c1O 258033491 573460377 /nfs/dbraw/zinc/46/03/77/573460377.db2.gz JEGQSQHPFACLHA-QMMMGPOBSA-N -1 0 198.174 0.003 10 0 ACAERM Cn1nnc2c(C(=O)[O-])nccc21 257814550 573460719 /nfs/dbraw/zinc/46/07/19/573460719.db2.gz CLNJNSSBHLENDZ-UHFFFAOYSA-N -1 0 178.151 0.062 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2c(O)cccc21 257815214 573460854 /nfs/dbraw/zinc/46/08/54/573460854.db2.gz CWUYZWIXVNWXNQ-SNVBAGLBSA-N -1 0 194.186 0.611 10 0 ACAERM CN1CC[C@](F)(C(F)(F)C(=O)[O-])C1 257814741 573460906 /nfs/dbraw/zinc/46/09/06/573460906.db2.gz CQIBZGJXCXPQDI-ZCFIWIBFSA-N -1 0 197.156 0.750 10 0 ACAERM C[C@H]1N[C@@H](C(=O)[O-])CC1(F)F 107270084 573461011 /nfs/dbraw/zinc/46/10/11/573461011.db2.gz BGHFPKGIAOYQKM-QWWZWVQMSA-N -1 0 165.139 0.457 10 0 ACAERM Nc1ccc2cnc(C(=O)[O-])n2c1 258377304 573461087 /nfs/dbraw/zinc/46/10/87/573461087.db2.gz SPMZZIAMKZWHQC-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM O=C([O-])CCN1O[C@H](C2CC2)CC1=O 257815175 573461134 /nfs/dbraw/zinc/46/11/34/573461134.db2.gz BLUKADYWBVSYSF-ZETCQYMHSA-N -1 0 199.206 0.404 10 0 ACAERM Cn1nc(C(=O)[O-])c2c1C[C@H](F)CC2 107268773 573461184 /nfs/dbraw/zinc/46/11/84/573461184.db2.gz IQUTUPUKTRTNDL-RXMQYKEDSA-N -1 0 198.197 0.945 10 0 ACAERM O=C([O-])C1=NC[C@@H](C2CC2)O1 258380352 573461211 /nfs/dbraw/zinc/46/12/11/573461211.db2.gz XTDXERDQTSMKJC-YFKPBYRVSA-N -1 0 155.153 0.278 10 0 ACAERM O=C([O-])CCN1O[C@@H](C2CC2)CC1=O 257815173 573461274 /nfs/dbraw/zinc/46/12/74/573461274.db2.gz BLUKADYWBVSYSF-SSDOTTSWSA-N -1 0 199.206 0.404 10 0 ACAERM C/C=C/C=C/C(=O)NC/C=C/C(=O)[O-] 308591830 573461384 /nfs/dbraw/zinc/46/13/84/573461384.db2.gz PITLWCBZQTWLTR-NYYLHBDNSA-N -1 0 195.218 0.876 10 0 ACAERM Nc1c(C(=O)[O-])cnc2n[nH]cc12 211806317 573467675 /nfs/dbraw/zinc/46/76/75/573467675.db2.gz ULBZRLXAMNKBPM-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM C[C@@H]1OCC=C(/C=C/C(=O)[O-])O1 238409780 573467167 /nfs/dbraw/zinc/46/71/67/573467167.db2.gz JRSXIICXWYCYJD-YRFDSLTASA-N -1 0 170.164 0.904 10 0 ACAERM O=C([O-])c1cnc(C[C@@H]2CCOC2)o1 258036827 573467179 /nfs/dbraw/zinc/46/71/79/573467179.db2.gz KEYOUZQXKDXEHP-LURJTMIESA-N -1 0 197.190 0.952 10 0 ACAERM O=C([O-])CN1C[C@@H]2CCC[C@@H]2OC1=O 257815685 573467270 /nfs/dbraw/zinc/46/72/70/573467270.db2.gz BRRGGQLLLGWKKH-BQBZGAKWSA-N -1 0 199.206 0.692 10 0 ACAERM CC1=NC[C@H](CC(=O)[O-])O1 258389690 573467574 /nfs/dbraw/zinc/46/75/74/573467574.db2.gz YJVBMTMNNPFENM-YFKPBYRVSA-N -1 0 143.142 0.278 10 0 ACAERM CO[C@](C)(C(=O)[O-])C1(O)CCCC1 238410213 573472093 /nfs/dbraw/zinc/47/20/93/573472093.db2.gz LBOSJLGIIOCLEX-MRVPVSSYSA-N -1 0 188.223 0.781 10 0 ACAERM CC(=O)c1[n-]n(C)c(=O)c1C 107284627 573472224 /nfs/dbraw/zinc/47/22/24/573472224.db2.gz WLNHTXZSOMZECK-UHFFFAOYSA-N -1 0 154.169 0.637 10 0 ACAERM C[C@@H]1CC(=O)C[C@H](C(=O)[O-])[C@@H]1O 238410031 573472409 /nfs/dbraw/zinc/47/24/09/573472409.db2.gz PYGYFPWWPZDUPJ-PRMYIZFSSA-N -1 0 172.180 0.047 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@@H](O)C(C)C 238410103 573472444 /nfs/dbraw/zinc/47/24/44/573472444.db2.gz DFCATGCWIWLVTG-NTSWFWBYSA-N -1 0 162.185 0.103 10 0 ACAERM CCOC(=O)[C@@H]1[C@H](C(=O)[O-])C12CC2 259465533 573472492 /nfs/dbraw/zinc/47/24/92/573472492.db2.gz APGHTNQLISRCTH-RITPCOANSA-N -1 0 184.191 0.660 10 0 ACAERM CC1(C)C[C@@H]1C(=O)NC/C=C/C(=O)[O-] 308584104 573472555 /nfs/dbraw/zinc/47/25/55/573472555.db2.gz LFPAXZIGAOUQEY-KGGZQZJCSA-N -1 0 197.234 0.790 10 0 ACAERM CC1(C)C[C@H]1C(=O)NC/C=C\C(=O)[O-] 308584099 573472053 /nfs/dbraw/zinc/47/20/53/573472053.db2.gz LFPAXZIGAOUQEY-AVALRIAPSA-N -1 0 197.234 0.790 10 0 ACAERM Nc1cc(CCC(=O)[O-])ncn1 107286300 573481361 /nfs/dbraw/zinc/48/13/61/573481361.db2.gz IIORMZZWMRTSTR-UHFFFAOYSA-N -1 0 167.168 0.076 10 0 ACAERM CCN1C(=O)C2CC(C2)[C@@H]1C(=O)[O-] 257819635 573480557 /nfs/dbraw/zinc/48/05/57/573480557.db2.gz FJSMGTCCOXSCPX-KPGICGJXSA-N -1 0 183.207 0.328 10 0 ACAERM O=C([O-])c1ccc(CN2CCC2)[nH]1 257819641 573480599 /nfs/dbraw/zinc/48/05/99/573480599.db2.gz FKAYXSFRXHQXDU-UHFFFAOYSA-N -1 0 180.207 0.919 10 0 ACAERM CCN(C)C(=O)C[C@H](C)C(=O)[O-] 258677148 573480679 /nfs/dbraw/zinc/48/06/79/573480679.db2.gz ITJBMGVKJHNZNA-LURJTMIESA-N -1 0 173.212 0.576 10 0 ACAERM O=C([O-])CCOc1cncnc1 258678301 573480704 /nfs/dbraw/zinc/48/07/04/573480704.db2.gz TUZAFOKHZXIPLC-UHFFFAOYSA-N -1 0 168.152 0.330 10 0 ACAERM C[C@@H]1CCC[C@@]1(C(=O)[O-])N(C)C=O 83394078 573480723 /nfs/dbraw/zinc/48/07/23/573480723.db2.gz ORRWMXJACHJOTR-VXNVDRBHSA-N -1 0 185.223 0.718 10 0 ACAERM Cc1c(C=O)[n-]oc1=O 107286107 573480760 /nfs/dbraw/zinc/48/07/60/573480760.db2.gz HLLUXZSNTGDOSQ-UHFFFAOYSA-N -1 0 127.099 0.501 10 0 ACAERM CO[C@@]1(CC(=O)[O-])CCCOC1 257818567 573480801 /nfs/dbraw/zinc/48/08/01/573480801.db2.gz FCERRHLMKNSMST-MRVPVSSYSA-N -1 0 174.196 0.657 10 0 ACAERM O=C([O-])Cc1onc2c1CCC2 107290550 573480882 /nfs/dbraw/zinc/48/08/82/573480882.db2.gz VVTSGGVLUNIJQM-UHFFFAOYSA-N -1 0 167.164 0.790 10 0 ACAERM Cc1c([C@H]2C[C@@H]2C(=O)[O-])cnn1C 86552745 573480907 /nfs/dbraw/zinc/48/09/07/573480907.db2.gz HREVYAAHTWWSNE-BQBZGAKWSA-N -1 0 180.207 0.917 10 0 ACAERM CCN1C(=O)C2CC(C2)[C@H]1C(=O)[O-] 257819633 573480991 /nfs/dbraw/zinc/48/09/91/573480991.db2.gz FJSMGTCCOXSCPX-AHXFUIDQSA-N -1 0 183.207 0.328 10 0 ACAERM Cc1c([C@H]2C[C@H]2C(=O)[O-])cnn1C 86552747 573481168 /nfs/dbraw/zinc/48/11/68/573481168.db2.gz HREVYAAHTWWSNE-NKWVEPMBSA-N -1 0 180.207 0.917 10 0 ACAERM O=C([O-])C(=O)OCC1CCCC1 238669130 573484298 /nfs/dbraw/zinc/48/42/98/573484298.db2.gz OESUFQJZVYEVNS-UHFFFAOYSA-N -1 0 172.180 0.804 10 0 ACAERM NO[C@@H](CC(=O)[O-])C1CCCC1 257819644 573484348 /nfs/dbraw/zinc/48/43/48/573484348.db2.gz FKCHOWQJCHMPJY-ZETCQYMHSA-N -1 0 173.212 0.910 10 0 ACAERM O=C([O-])c1ncc2c(n1)CSCC2 257819433 573483482 /nfs/dbraw/zinc/48/34/82/573483482.db2.gz FKAATNSMPQKAHX-UHFFFAOYSA-N -1 0 196.231 0.964 10 0 ACAERM Cn1ncc2c1CC[C@H]2C(=O)[O-] 107297348 573483518 /nfs/dbraw/zinc/48/35/18/573483518.db2.gz JQRZIZSZDILTTJ-RXMQYKEDSA-N -1 0 166.180 0.535 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]2CNC(=O)N21 257819071 573483791 /nfs/dbraw/zinc/48/37/91/573483791.db2.gz FFNJTWAAFQMRBP-WDSKDSINSA-N -1 0 184.195 0.017 10 0 ACAERM O=c1[n-]c(Cl)nc2c1COC2 257818529 573484116 /nfs/dbraw/zinc/48/41/16/573484116.db2.gz FBOANQMIFSDBHG-UHFFFAOYSA-N -1 0 172.571 0.866 10 0 ACAERM C[C@@H]1CCC[C@@]1(NC(N)=O)C(=O)[O-] 238415762 573484138 /nfs/dbraw/zinc/48/41/38/573484138.db2.gz PZHDPRHALDSJQI-XRGYYRRGSA-N -1 0 186.211 0.298 10 0 ACAERM CO[C@]1(CC(=O)[O-])CCCOC1 257818568 573484144 /nfs/dbraw/zinc/48/41/44/573484144.db2.gz FCERRHLMKNSMST-QMMMGPOBSA-N -1 0 174.196 0.657 10 0 ACAERM C[C@@H](N/C=C\C(=O)[O-])C1CCOCC1 388690734 573484148 /nfs/dbraw/zinc/48/41/48/573484148.db2.gz KLKAAEZFIOPHBW-ZTHSNPKKSA-N -1 0 199.250 0.989 10 0 ACAERM Cc1c(-c2noc(=O)[n-]2)cnn1C 86552756 573484239 /nfs/dbraw/zinc/48/42/39/573484239.db2.gz LQZMZGZOOOWFPU-UHFFFAOYSA-N -1 0 180.167 0.484 10 0 ACAERM Cc1c(C(=O)[O-])nc2ccnn2c1N 259474568 573495340 /nfs/dbraw/zinc/49/53/40/573495340.db2.gz OCHLLHORARPRLN-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM Nc1n[nH]c2c1C[C@@H](C(=O)[O-])CC2 107304086 573495357 /nfs/dbraw/zinc/49/53/57/573495357.db2.gz YAFPAUGDKYGIGY-BYPYZUCNSA-N -1 0 181.195 0.181 10 0 ACAERM CC(C)c1nc(N)cc(CC(=O)[O-])n1 107305843 573495453 /nfs/dbraw/zinc/49/54/53/573495453.db2.gz UASIGGACZYMSPQ-UHFFFAOYSA-N -1 0 195.222 0.809 10 0 ACAERM [O-]c1c[nH]nc1Cl 258686437 573495465 /nfs/dbraw/zinc/49/54/65/573495465.db2.gz UDYUDWAFJHLUDF-UHFFFAOYSA-N -1 0 118.523 0.769 10 0 ACAERM CC(C)Oc1ccnc(CC(=O)[O-])n1 126383177 573495482 /nfs/dbraw/zinc/49/54/82/573495482.db2.gz OETYNCPYEAQZPD-UHFFFAOYSA-N -1 0 196.206 0.891 10 0 ACAERM O=C(/C=C\C1CC1)NC1(C(=O)[O-])CC1 308393096 573495731 /nfs/dbraw/zinc/49/57/31/573495731.db2.gz QZZBMSDPTQISJM-ARJAWSKDSA-N -1 0 195.218 0.686 10 0 ACAERM O=C([O-])c1c(O)cnn1-c1ccco1 258685952 573496179 /nfs/dbraw/zinc/49/61/79/573496179.db2.gz TZWRIXDLINFYLF-UHFFFAOYSA-N -1 0 194.146 0.869 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2NN=N[C@@H]2C1 107306890 573495819 /nfs/dbraw/zinc/49/58/19/573495819.db2.gz ZMLSMXHYOMYEPM-HSUXUTPPSA-N -1 0 169.184 0.579 10 0 ACAERM C[C@H]1O[C@H](C(=O)[O-])[C@H](C)[C@@H](C)O1 238420760 573495851 /nfs/dbraw/zinc/49/58/51/573495851.db2.gz YQMXUEBNWIVMKK-GBNDHIKLSA-N -1 0 174.196 0.857 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2NN=N[C@@H]2C1 107306892 573495980 /nfs/dbraw/zinc/49/59/80/573495980.db2.gz ZMLSMXHYOMYEPM-NGJCXOISSA-N -1 0 169.184 0.579 10 0 ACAERM CCc1c(C(=O)[O-])nn2c1NCCC2 258048671 573502850 /nfs/dbraw/zinc/50/28/50/573502850.db2.gz JXVOLEVWPXSNSB-UHFFFAOYSA-N -1 0 195.222 0.959 10 0 ACAERM O=C([O-])c1cc(=O)[nH][nH]c1=S 259479322 573502971 /nfs/dbraw/zinc/50/29/71/573502971.db2.gz OOURGNXSPQBAJW-UHFFFAOYSA-N -1 0 172.165 0.169 10 0 ACAERM C[C@@]12CC=C[C@@H](OC1=O)[C@@H]2C(=O)[O-] 238419663 573503462 /nfs/dbraw/zinc/50/34/62/573503462.db2.gz KKUGTDKLSFGHMG-KCRUCZTKSA-N -1 0 182.175 0.579 10 0 ACAERM COc1noc(CC(=O)[O-])c1Cl 107317130 573503537 /nfs/dbraw/zinc/50/35/37/573503537.db2.gz XRAXDOPAHLROMU-UHFFFAOYSA-N -1 0 191.570 0.964 10 0 ACAERM O=C([O-])COc1cnoc1 258713675 573503618 /nfs/dbraw/zinc/50/36/18/573503618.db2.gz VCCMBJAXEOAGLU-UHFFFAOYSA-N -1 0 143.098 0.138 10 0 ACAERM O=C([O-])c1nnn(-c2cccs2)n1 258710827 573505544 /nfs/dbraw/zinc/50/55/44/573505544.db2.gz YUIPMRMUBGVEDO-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])Cc1nocc1Cl 107317513 573504880 /nfs/dbraw/zinc/50/48/80/573504880.db2.gz ZCFLWNZSAAYIOL-UHFFFAOYSA-N -1 0 161.544 0.955 10 0 ACAERM CONCC(C)(C)C(=O)[O-] 86594464 573504958 /nfs/dbraw/zinc/50/49/58/573504958.db2.gz SKXUVXDAROAJQL-UHFFFAOYSA-N -1 0 147.174 0.248 10 0 ACAERM C[C@H](C(=O)[O-])N1CCc2ncccc21 258050445 573505066 /nfs/dbraw/zinc/50/50/66/573505066.db2.gz RFHQXPKHZLKIJD-SSDOTTSWSA-N -1 0 192.218 0.917 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N(C)c1ccc[nH]1 258709954 573505107 /nfs/dbraw/zinc/50/51/07/573505107.db2.gz MEJWLRFMMDZKPP-LURJTMIESA-N -1 0 196.206 0.698 10 0 ACAERM O=C([O-])CCN1CCc2cccnc21 258049942 573505112 /nfs/dbraw/zinc/50/51/12/573505112.db2.gz FOBRNSYLAPODLI-UHFFFAOYSA-N -1 0 192.218 0.919 10 0 ACAERM Cn1cncc1C1(C(=O)[O-])CCC1 82396555 573606669 /nfs/dbraw/zinc/60/66/69/573606669.db2.gz JQLDTWNORALRGP-UHFFFAOYSA-N -1 0 180.207 0.926 10 0 ACAERM O=C([O-])/C=C/c1nnns1 259526314 573606744 /nfs/dbraw/zinc/60/67/44/573606744.db2.gz RVCBEUPFSFHXKQ-OWOJBTEDSA-N -1 0 157.154 0.031 10 0 ACAERM C[C@H]1CC(=O)N(CC(C)(C)C(=O)[O-])C1 86593644 573506587 /nfs/dbraw/zinc/50/65/87/573506587.db2.gz AXWQMIWWVUDCIQ-ZETCQYMHSA-N -1 0 199.250 0.966 10 0 ACAERM CNC(=O)NCC(C)(C)C(=O)[O-] 86593745 573506618 /nfs/dbraw/zinc/50/66/18/573506618.db2.gz ORRRZNHAEVEHAV-UHFFFAOYSA-N -1 0 174.200 0.026 10 0 ACAERM O=c1cc(-c2ccccn2)c(=O)[n-][nH]1 258708460 573506619 /nfs/dbraw/zinc/50/66/19/573506619.db2.gz YMTSVPFYGUVHHG-UHFFFAOYSA-N -1 0 189.174 0.950 10 0 ACAERM C[C@@H]1CCn2nnnc2[C@@H](C(=O)[O-])C1 238419990 573506733 /nfs/dbraw/zinc/50/67/33/573506733.db2.gz DNNGTMPBDXRODT-RITPCOANSA-N -1 0 196.210 0.271 10 0 ACAERM CC(C)(Cn1cnccc1=O)C(=O)[O-] 86593656 573506776 /nfs/dbraw/zinc/50/67/76/573506776.db2.gz YNXFSIDAWJFWLF-UHFFFAOYSA-N -1 0 196.206 0.354 10 0 ACAERM CC(C)(CN1CCOC1=O)C(=O)[O-] 86593574 573506786 /nfs/dbraw/zinc/50/67/86/573506786.db2.gz DXGPJWVXTQLVKP-UHFFFAOYSA-N -1 0 187.195 0.549 10 0 ACAERM COc1ncc(O)cc1C(=O)[O-] 238419905 573506795 /nfs/dbraw/zinc/50/67/95/573506795.db2.gz NMUUFWDQDRICJU-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM CC(C)(Cn1cccn1)C(=O)[O-] 86593547 573506840 /nfs/dbraw/zinc/50/68/40/573506840.db2.gz BASCMEHCBVMWLO-UHFFFAOYSA-N -1 0 168.196 0.994 10 0 ACAERM COc1cc([C@@H](O)C(=O)[O-])ccc1N 238418917 573506877 /nfs/dbraw/zinc/50/68/77/573506877.db2.gz BTKFZDCTARUNEZ-MRVPVSSYSA-N -1 0 197.190 0.395 10 0 ACAERM O=C([O-])c1nnc(Cl)o1 107324737 573507973 /nfs/dbraw/zinc/50/79/73/573507973.db2.gz YTAKSRHEHDSHOQ-UHFFFAOYSA-N -1 0 148.505 0.421 10 0 ACAERM CC(C)(Cn1cccnc1=O)C(=O)[O-] 86593558 573508259 /nfs/dbraw/zinc/50/82/59/573508259.db2.gz PPBFCQGHUGWPDT-UHFFFAOYSA-N -1 0 196.206 0.354 10 0 ACAERM O=C([O-])CC(=O)NC1(C2CC2)CC1 308396541 573514228 /nfs/dbraw/zinc/51/42/28/573514228.db2.gz DWMMAAUITVYAFM-UHFFFAOYSA-N -1 0 183.207 0.520 10 0 ACAERM COc1nccc(C(C)=O)c1C(=O)[O-] 238422645 573514254 /nfs/dbraw/zinc/51/42/54/573514254.db2.gz CYRPRNGCHGUTBV-UHFFFAOYSA-N -1 0 195.174 0.991 10 0 ACAERM [O-]c1cnn(CCO)c1Cl 258718343 573514284 /nfs/dbraw/zinc/51/42/84/573514284.db2.gz VIEBRXDQQVZBOR-UHFFFAOYSA-N -1 0 162.576 0.234 10 0 ACAERM CCc1nc(C(=O)[O-])n(C)n1 107326403 573514343 /nfs/dbraw/zinc/51/43/43/573514343.db2.gz DARRYHJKXCMVDN-UHFFFAOYSA-N -1 0 155.157 0.076 10 0 ACAERM CCn1cnc(C(=O)[O-])c1N 107326372 573514412 /nfs/dbraw/zinc/51/44/12/573514412.db2.gz IJMOHWXRUQACLB-UHFFFAOYSA-N -1 0 155.157 0.183 10 0 ACAERM Cc1cn(C)c(N)c1C(=O)[O-] 107326137 573514619 /nfs/dbraw/zinc/51/46/19/573514619.db2.gz CHYYRBJSFAEMLV-UHFFFAOYSA-N -1 0 154.169 0.614 10 0 ACAERM CCC[N@H+](C)[C@@H](CC(=O)[O-])C(=O)[O-] 258743343 573522124 /nfs/dbraw/zinc/52/21/24/573522124.db2.gz HZNCLBUCYYMQDY-LURJTMIESA-N -1 0 189.211 0.256 10 0 ACAERM Cn1nc(C2CC2)nc1C(=O)[O-] 107330215 573522314 /nfs/dbraw/zinc/52/23/14/573522314.db2.gz IQCNOBDOUFKICY-UHFFFAOYSA-N -1 0 167.168 0.391 10 0 ACAERM Cc1nccn1CCN/C=C/C(=O)[O-] 308613451 573522413 /nfs/dbraw/zinc/52/24/13/573522413.db2.gz RFLVNZUZJLIDNE-NSCUHMNNSA-N -1 0 195.222 0.379 10 0 ACAERM O=C([O-])C[C@H]1CCc2nc[nH]c21 107329507 573522810 /nfs/dbraw/zinc/52/28/10/573522810.db2.gz WBODLXCRQZGQBP-RXMQYKEDSA-N -1 0 166.180 0.914 10 0 ACAERM N[C@@H](C(=O)[O-])c1nc2c(o1)CCCC2 257836891 573609759 /nfs/dbraw/zinc/60/97/59/573609759.db2.gz AQAANCKNEBZKBS-SSDOTTSWSA-N -1 0 196.206 0.638 10 0 ACAERM CCCOc1nonc1C(=O)[O-] 82400253 573609774 /nfs/dbraw/zinc/60/97/74/573609774.db2.gz PWEQMXCPLYCBJZ-UHFFFAOYSA-N -1 0 172.140 0.557 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnn(CCO)c1 257827003 573523746 /nfs/dbraw/zinc/52/37/46/573523746.db2.gz HRHYLYLMPCFFQG-ZCFIWIBFSA-N -1 0 184.195 0.064 10 0 ACAERM O=C([O-])c1cnnc(N2CCCC2)n1 257826787 573523902 /nfs/dbraw/zinc/52/39/02/573523902.db2.gz HQKGAKNOOBUWHV-UHFFFAOYSA-N -1 0 194.194 0.170 10 0 ACAERM CC1(C)CCN(CC(=O)[O-])C(=O)O1 257823386 573524108 /nfs/dbraw/zinc/52/41/08/573524108.db2.gz GLTZKQPFWPHYSZ-UHFFFAOYSA-N -1 0 187.195 0.692 10 0 ACAERM C[C@@]1(C(=O)[O-])C(=O)N2CCCC[C@@H]21 238448311 573609781 /nfs/dbraw/zinc/60/97/81/573609781.db2.gz VVXZMMWEEQPODV-MUWHJKNJSA-N -1 0 183.207 0.472 10 0 ACAERM CCC[N@H+](C)[C@H](CC(=O)[O-])C(=O)[O-] 258743344 573524237 /nfs/dbraw/zinc/52/42/37/573524237.db2.gz HZNCLBUCYYMQDY-ZCFIWIBFSA-N -1 0 189.211 0.256 10 0 ACAERM CC1(NC(=O)NC/C=C/C(=O)[O-])CC1 308612635 573526639 /nfs/dbraw/zinc/52/66/39/573526639.db2.gz YUEUVYIRLLVOPE-NSCUHMNNSA-N -1 0 198.222 0.479 10 0 ACAERM CC(=O)C1=C([O-])[C@H](C)SC1=O 238425055 573526673 /nfs/dbraw/zinc/52/66/73/573526673.db2.gz GEMKQSAYZFALQK-CRCLSJGQSA-N -1 0 172.205 0.423 10 0 ACAERM C[C@@H](C(=O)[O-])c1cccc(=O)[nH]1 107330127 573527112 /nfs/dbraw/zinc/52/71/12/573527112.db2.gz QAGGCUIOCCBDEI-RXMQYKEDSA-N -1 0 167.164 0.975 10 0 ACAERM O=c1[n-]nc(C[C@@H]2CCCO2)o1 83525697 573542021 /nfs/dbraw/zinc/54/20/21/573542021.db2.gz DZDUQEIILJYUIX-YFKPBYRVSA-N -1 0 170.168 0.497 10 0 ACAERM C[C@@H]1CN(C[C@@H](C)C(=O)[O-])C(=O)N1 259499391 573542220 /nfs/dbraw/zinc/54/22/20/573542220.db2.gz QCCWYBPVWKRJAP-PHDIDXHHSA-N -1 0 186.211 0.121 10 0 ACAERM Cc1cc2c[nH]nc2nc1C(=O)[O-] 257824407 573542467 /nfs/dbraw/zinc/54/24/67/573542467.db2.gz GSVOYTVQYLPFLI-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM COc1noc([C@H](N)C(=O)[O-])c1C 107347771 573542536 /nfs/dbraw/zinc/54/25/36/573542536.db2.gz KQJDFTIXWZWVDH-BYPYZUCNSA-N -1 0 186.167 0.076 10 0 ACAERM C[NH+]1CC(C(F)(F)CC(=O)[O-])C1 257825091 573542547 /nfs/dbraw/zinc/54/25/47/573542547.db2.gz HAFWCUXRYGPWRE-UHFFFAOYSA-N -1 0 179.166 0.658 10 0 ACAERM C[C@@H]1CCC(=O)O[C@]1(C)C(=O)[O-] 238434458 573542595 /nfs/dbraw/zinc/54/25/95/573542595.db2.gz BBHRFQTTXHLXEN-XRGYYRRGSA-N -1 0 172.180 0.803 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CCNC(=O)C1 107367644 573544876 /nfs/dbraw/zinc/54/48/76/573544876.db2.gz DXMDZSKQLDTSBB-CBAPKCEASA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H]1O[C@H](C)[C@H](c2n[n-]c(=O)o2)[C@@H]1C 83525692 573544478 /nfs/dbraw/zinc/54/44/78/573544478.db2.gz DUSCOSREDYCEJX-XZBKPIIZSA-N -1 0 198.222 0.890 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])c1nnns1 259499230 573544482 /nfs/dbraw/zinc/54/44/82/573544482.db2.gz QAUUZHQATBGDOZ-SCSAIBSYSA-N -1 0 187.224 0.757 10 0 ACAERM C[C@@H](C(=O)[O-])c1nnc2c(n1)CCC2 257824752 573544673 /nfs/dbraw/zinc/54/46/73/573544673.db2.gz GXSHMWGFMKKOHX-RXMQYKEDSA-N -1 0 193.206 0.548 10 0 ACAERM C[C@@]1(c2c[nH]c(C(=O)[O-])n2)CCOC1 258056895 573544844 /nfs/dbraw/zinc/54/48/44/573544844.db2.gz KJWYRDFLKQMXLT-SECBINFHSA-N -1 0 196.206 0.786 10 0 ACAERM COC(=O)C1(C(=O)[O-])CC=CC1 95698674 573555710 /nfs/dbraw/zinc/55/57/10/573555710.db2.gz HWZVDMQWJBASSJ-UHFFFAOYSA-N -1 0 170.164 0.580 10 0 ACAERM O=C([O-])c1cccn1-c1cncnc1 75386254 573555883 /nfs/dbraw/zinc/55/58/83/573555883.db2.gz QJTXQVFCHPMNCX-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM C[C@@H]1C[C@@](O)(CCC(=O)[O-])CO1 401976636 573555893 /nfs/dbraw/zinc/55/58/93/573555893.db2.gz VREYAZODLKXHRP-SVRRBLITSA-N -1 0 174.196 0.391 10 0 ACAERM COc1n[n-]c(N)cc1=S 238438621 573555917 /nfs/dbraw/zinc/55/59/17/573555917.db2.gz GECIQBZMUXVUCK-UHFFFAOYSA-N -1 0 157.198 0.356 10 0 ACAERM CCc1cnc2cnnn2c1C(=O)[O-] 257830173 573555919 /nfs/dbraw/zinc/55/59/19/573555919.db2.gz IXRLIGCVTPDVOE-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM CN1C(=O)[C@@H](C(C)(C)C)C[C@@H]1C(=O)[O-] 258060772 573555946 /nfs/dbraw/zinc/55/59/46/573555946.db2.gz KTDVQJXXZCXONA-NKWVEPMBSA-N -1 0 199.250 0.964 10 0 ACAERM C[C@H]1C(C)(C)C(=O)N[C@@]1(C)C(=O)[O-] 238438489 573556046 /nfs/dbraw/zinc/55/60/46/573556046.db2.gz YJVJLSKMJZBWQX-SSDLBLMSSA-N -1 0 185.223 0.622 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]2CCCCN2C1=O 258060308 573556084 /nfs/dbraw/zinc/55/60/84/573556084.db2.gz SMIAZWSOZOTEFY-SFYZADRCSA-N -1 0 197.234 0.862 10 0 ACAERM CCCn1ncc(C(=O)[O-])c1OC 258060070 573556181 /nfs/dbraw/zinc/55/61/81/573556181.db2.gz RZXRXZFXXOWHBB-UHFFFAOYSA-N -1 0 184.195 1.000 10 0 ACAERM CNC(=O)c1cc([O-])ccc1C=O 95712213 573556299 /nfs/dbraw/zinc/55/62/99/573556299.db2.gz WDKBXDAPLLOIJH-UHFFFAOYSA-N -1 0 179.175 0.564 10 0 ACAERM CC(C)Nc1cc(C(=O)[O-])c(=O)[nH]n1 259511299 573567703 /nfs/dbraw/zinc/56/77/03/573567703.db2.gz RTIXXIKMQPVQSA-UHFFFAOYSA-N -1 0 197.194 0.701 10 0 ACAERM C[C@@H]1[C@@H](C(N)=O)CC[C@@]1(C)C(=O)[O-] 238432759 573567108 /nfs/dbraw/zinc/56/71/08/573567108.db2.gz BYIWTOPJRJUQQJ-QIOHGKGESA-N -1 0 185.223 0.609 10 0 ACAERM COC(=O)C(CC(=O)[O-])=C(C)C 135808043 573567786 /nfs/dbraw/zinc/56/77/86/573567786.db2.gz NTEUHFNDKXZOPV-UHFFFAOYSA-N -1 0 172.180 0.971 10 0 ACAERM C[C@H]1C(=O)CC(=O)C[C@@H]1C(=O)[O-] 238433117 573567263 /nfs/dbraw/zinc/56/72/63/573567263.db2.gz IRASGICKVNIEKP-XINAWCOVSA-N -1 0 170.164 0.255 10 0 ACAERM CC(C)Oc1nncc(C(=O)[O-])n1 257831146 573567490 /nfs/dbraw/zinc/56/74/90/573567490.db2.gz JNRDYKQPGYRYAD-UHFFFAOYSA-N -1 0 183.167 0.357 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@H](N2CCOCC2)C1 86687221 573574947 /nfs/dbraw/zinc/57/49/47/573574947.db2.gz GDYNKMMAIQAPPS-BDAKNGLRSA-N -1 0 197.234 0.348 10 0 ACAERM COc1cc(=O)oc(C(=O)[O-])c1C 238445051 573575048 /nfs/dbraw/zinc/57/50/48/573575048.db2.gz YLDLUOKULCNPBB-UHFFFAOYSA-N -1 0 184.147 0.655 10 0 ACAERM C[C@@H]1CCN1c1cnn(CC(=O)[O-])c1 86684352 573575100 /nfs/dbraw/zinc/57/51/00/573575100.db2.gz JLBPZVMBMNUUND-SSDOTTSWSA-N -1 0 195.222 0.566 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@@H](N2CCOCC2)C1 86687223 573575191 /nfs/dbraw/zinc/57/51/91/573575191.db2.gz GDYNKMMAIQAPPS-RKDXNWHRSA-N -1 0 197.234 0.348 10 0 ACAERM CCc1ccnc([C@@H](N)C(=O)[O-])n1 259521112 573589313 /nfs/dbraw/zinc/58/93/13/573589313.db2.gz AHHQQIDHGVSALB-ZCFIWIBFSA-N -1 0 181.195 0.123 10 0 ACAERM CCC[C@H]1NC(=O)C[C@H]1C(=O)[O-] 258810481 573588770 /nfs/dbraw/zinc/58/87/70/573588770.db2.gz NWTLZNNTLXZFEG-PHDIDXHHSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@H]1C(=O)C[C@@H](C(=O)[O-])[C@@H]1C 238454971 573588787 /nfs/dbraw/zinc/58/87/87/573588787.db2.gz BKVGSAITHAIDKM-NGJCXOISSA-N -1 0 156.181 0.932 10 0 ACAERM Cc1nn(C[C@@H](C)O)c(C)c1C(=O)[O-] 83677123 573588950 /nfs/dbraw/zinc/58/89/50/573588950.db2.gz FXUCJKQGBNYVHI-RXMQYKEDSA-N -1 0 198.222 0.579 10 0 ACAERM Cn1cncc1/C=C(/F)C(=O)[O-] 86722630 573589115 /nfs/dbraw/zinc/58/91/15/573589115.db2.gz OSABKCKPQVHNNF-QHHAFSJGSA-N -1 0 170.143 0.815 10 0 ACAERM C[C@@H]1C(=O)O[C@@H](C(=O)[O-])[C@@H]1C 238455250 573593506 /nfs/dbraw/zinc/59/35/06/573593506.db2.gz IVLFCFLIVNBOCJ-MROZADKFSA-N -1 0 158.153 0.269 10 0 ACAERM C[C@H]1CCC[C@@]1(NC(N)=O)C(=O)[O-] 238455132 573593566 /nfs/dbraw/zinc/59/35/66/573593566.db2.gz PZHDPRHALDSJQI-XNCJUZBTSA-N -1 0 186.211 0.298 10 0 ACAERM CC(C)c1c[nH]c([C@@H](N)C(=O)[O-])n1 259136891 573593575 /nfs/dbraw/zinc/59/35/75/573593575.db2.gz RIVZUCTYLBHHNM-ZCFIWIBFSA-N -1 0 183.211 0.618 10 0 ACAERM CC(C)(C)c1c[nH]c([C@H](N)C(=O)[O-])n1 259136965 573593596 /nfs/dbraw/zinc/59/35/96/573593596.db2.gz RLHJFOFCSSECPE-LURJTMIESA-N -1 0 197.238 0.792 10 0 ACAERM CCC[C@H]1NC(=O)C[C@@H]1C(=O)[O-] 258810477 573592945 /nfs/dbraw/zinc/59/29/45/573592945.db2.gz NWTLZNNTLXZFEG-NTSWFWBYSA-N -1 0 171.196 0.376 10 0 ACAERM CCC[C@@H]1NC(=O)C[C@H]1C(=O)[O-] 258810484 573593008 /nfs/dbraw/zinc/59/30/08/573593008.db2.gz NWTLZNNTLXZFEG-RITPCOANSA-N -1 0 171.196 0.376 10 0 ACAERM CC[C@@H](C(=O)OC)n1cc([O-])cn1 259616121 573593011 /nfs/dbraw/zinc/59/30/11/573593011.db2.gz FJVSXICIPTVMNK-ZETCQYMHSA-N -1 0 184.195 0.713 10 0 ACAERM CCCc1nc(N)oc1C(=O)[O-] 258810760 573593182 /nfs/dbraw/zinc/59/31/82/573593182.db2.gz NZUJXLSSEHCAFH-UHFFFAOYSA-N -1 0 170.168 0.908 10 0 ACAERM C[C@@H]1C[C@H](O)[C@@H](C(=O)[O-])[C@@H](C)O1 238455642 573593201 /nfs/dbraw/zinc/59/32/01/573593201.db2.gz ZFAQOZNWKRFBFY-JWXFUTCRSA-N -1 0 174.196 0.245 10 0 ACAERM Cc1noc2ncc(C(=O)[O-])c(N)c12 107424089 573593307 /nfs/dbraw/zinc/59/33/07/573593307.db2.gz RWPQHUKYASQGAD-UHFFFAOYSA-N -1 0 193.162 0.812 10 0 ACAERM O=C([O-])/C(F)=C/[C@@H]1CCOC1 86722825 573593347 /nfs/dbraw/zinc/59/33/47/573593347.db2.gz ULDVKKXDAPYIEP-LPHWOVDOSA-N -1 0 160.144 0.961 10 0 ACAERM NCc1noc(-c2ccccc2O)n1 258070810 573597368 /nfs/dbraw/zinc/59/73/68/573597368.db2.gz QHQPQKLCTUXPTD-UHFFFAOYSA-N -1 0 191.190 0.901 10 0 ACAERM C[C@H]1c2cncc(C(=O)[O-])c2C[C@@H]1O 238445836 573597421 /nfs/dbraw/zinc/59/74/21/573597421.db2.gz LQIFQKLOZOFBNI-CDUCUWFYSA-N -1 0 193.202 0.800 10 0 ACAERM CC(=O)O[C@]1(C(=O)[O-])C[C@@H]1C 238456826 573597464 /nfs/dbraw/zinc/59/74/64/573597464.db2.gz UGWRYVWMMGAWMQ-MHTLYPKNSA-N -1 0 158.153 0.413 10 0 ACAERM CC[C@@H](C)OCn1cnc(C(=O)[O-])n1 308645417 573596930 /nfs/dbraw/zinc/59/69/30/573596930.db2.gz HAZDIJLLRCGFGO-ZCFIWIBFSA-N -1 0 199.210 0.749 10 0 ACAERM Cn1[nH]c(=O)c2cccc(C(=O)[O-])c21 257835875 573597028 /nfs/dbraw/zinc/59/70/28/573597028.db2.gz KPEFBYBKIQAVCY-UHFFFAOYSA-N -1 0 192.174 0.565 10 0 ACAERM CC1(c2nc(CC(=O)[O-])no2)CC1 259523548 573597080 /nfs/dbraw/zinc/59/70/80/573597080.db2.gz AOYXDRNIIOPVHY-UHFFFAOYSA-N -1 0 182.179 0.748 10 0 ACAERM CC(C)=C[C@H](O)CC(=O)[O-] 75529431 573597201 /nfs/dbraw/zinc/59/72/01/573597201.db2.gz XEZOGYRKVIKMMO-LURJTMIESA-N -1 0 144.170 0.788 10 0 ACAERM CO[C@H](CS(=O)(=O)[O-])C(C)C 259523490 573597244 /nfs/dbraw/zinc/59/72/44/573597244.db2.gz AMRJIZUPXRXXOW-ZCFIWIBFSA-N -1 0 182.241 0.545 10 0 ACAERM C[C@@H](c1ccccc1O)[C@H](O)C(=O)[O-] 107432081 573597327 /nfs/dbraw/zinc/59/73/27/573597327.db2.gz PZMTVOFMCVWHGL-RCOVLWMOSA-N -1 0 196.202 0.941 10 0 ACAERM C[C@@H]1C[C@H](O)[C@@H]2C(C(=O)[O-])=COC[C@H]21 238456487 573597342 /nfs/dbraw/zinc/59/73/42/573597342.db2.gz XFWVCOGABBWRNB-OVLTXKMTSA-N -1 0 198.218 0.618 10 0 ACAERM C[C@H](c1ccccc1O)[C@@H](O)C(=O)[O-] 107432089 573597359 /nfs/dbraw/zinc/59/73/59/573597359.db2.gz PZMTVOFMCVWHGL-HZGVNTEJSA-N -1 0 196.202 0.941 10 0 ACAERM C[C@@H]1OC(=O)C=C([O-])[C@@H]1C 142782275 573611095 /nfs/dbraw/zinc/61/10/95/573611095.db2.gz SGPLFZCZLSOZJX-UHNVWZDZSA-N -1 0 142.154 0.527 10 0 ACAERM C[C@@]([NH3+])(Cc1ncccc1O)C(=O)[O-] 238456491 573599156 /nfs/dbraw/zinc/59/91/56/573599156.db2.gz PTKNXVLFNZPICV-SECBINFHSA-N -1 0 196.206 0.132 10 0 ACAERM C[C@@H](c1cn(C)nn1)[C@H](F)C(=O)[O-] 715966641 573599337 /nfs/dbraw/zinc/59/93/37/573599337.db2.gz FBURJNAHOZTDPL-NJGYIYPDSA-N -1 0 187.174 0.341 10 0 ACAERM Cn1c(=O)c(N)cc2cccc(O)c21 259523300 573599517 /nfs/dbraw/zinc/59/95/17/573599517.db2.gz ALBIQOJBMMCXMR-UHFFFAOYSA-N -1 0 190.202 0.826 10 0 ACAERM Nc1cnc(CCC(=O)[O-])nc1 257835774 573599587 /nfs/dbraw/zinc/59/95/87/573599587.db2.gz INONSCHXTMKSAX-UHFFFAOYSA-N -1 0 167.168 0.076 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CCc2cccnc21 86735481 573599751 /nfs/dbraw/zinc/59/97/51/573599751.db2.gz MAVQCOXBPDKAJT-VXNVDRBHSA-N -1 0 193.202 0.557 10 0 ACAERM C[C@H](CNc1cnn(C)c1)C(=O)[O-] 86779549 573612966 /nfs/dbraw/zinc/61/29/66/573612966.db2.gz WYQGRWBGRJOTNX-ZCFIWIBFSA-N -1 0 183.211 0.553 10 0 ACAERM C[C@H](O)CC(C)(C)C(=O)[O-] 78749534 573613070 /nfs/dbraw/zinc/61/30/70/573613070.db2.gz CZZXBXSPJIMZHO-YFKPBYRVSA-N -1 0 146.186 0.868 10 0 ACAERM Cn1ccc(NCC(C)(C)C(=O)[O-])n1 86780612 573613105 /nfs/dbraw/zinc/61/31/05/573613105.db2.gz JXILQWIGLWNLBJ-UHFFFAOYSA-N -1 0 197.238 0.943 10 0 ACAERM CC[C@](O)(C(=O)[O-])C(C)C 78749525 573613121 /nfs/dbraw/zinc/61/31/21/573613121.db2.gz UIMWZOUSAYQHNN-SSDOTTSWSA-N -1 0 146.186 0.868 10 0 ACAERM CCO[C@@H]1CC(CC(=O)[O-])=NO1 257837643 573613227 /nfs/dbraw/zinc/61/32/27/573613227.db2.gz LJPGBVPHGBUQIU-ZETCQYMHSA-N -1 0 173.168 0.600 10 0 ACAERM CC1(C)C=C(C(=O)[O-])C(=O)OC1 75558588 573613242 /nfs/dbraw/zinc/61/32/42/573613242.db2.gz GKPREWXIFGGPMV-UHFFFAOYSA-N -1 0 170.164 0.580 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1cc[nH]c1 258822543 573613281 /nfs/dbraw/zinc/61/32/81/573613281.db2.gz BMNUNUDKWZUHHO-OWOJBTEDSA-N -1 0 180.163 0.594 10 0 ACAERM CC1=C[C@@H]([C@H](C)C(=O)[O-])OC1=O 75558498 573613285 /nfs/dbraw/zinc/61/32/85/573613285.db2.gz ZRNHZAAGDVEPFF-WDSKDSINSA-N -1 0 170.164 0.579 10 0 ACAERM C[C@H](CC(=O)[O-])Nc1cnn(C)c1 86779634 573613361 /nfs/dbraw/zinc/61/33/61/573613361.db2.gz PQOFPASCQHVJSO-ZCFIWIBFSA-N -1 0 183.211 0.695 10 0 ACAERM Cc1cc(N)cc([C@H](O)C(=O)[O-])c1 238448898 573613385 /nfs/dbraw/zinc/61/33/85/573613385.db2.gz IWSRELZFDSOKCF-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM Cc1ccc(C(=O)[O-])c(CO)n1 238449760 573613442 /nfs/dbraw/zinc/61/34/42/573613442.db2.gz QULRZNKSIMPMMF-UHFFFAOYSA-N -1 0 167.164 0.581 10 0 ACAERM C[C@@H]1OCC[C@@H]1c1n[n-]c(=O)o1 86762141 573613481 /nfs/dbraw/zinc/61/34/81/573613481.db2.gz DHCLDODGJAKENM-WHFBIAKZSA-N -1 0 170.168 0.255 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc(CCO)c1 259530084 573613949 /nfs/dbraw/zinc/61/39/49/573613949.db2.gz RNBMAPTYKIYVNU-VIFPVBQESA-N -1 0 196.202 0.339 10 0 ACAERM C[C@@H](CC(=O)[O-])Nc1ccn(C)n1 86780680 573613958 /nfs/dbraw/zinc/61/39/58/573613958.db2.gz QEEQHKSDZRERRZ-LURJTMIESA-N -1 0 183.211 0.695 10 0 ACAERM C[C@@H](Nc1ccn(C)n1)[C@@H](C)C(=O)[O-] 86780550 573614039 /nfs/dbraw/zinc/61/40/39/573614039.db2.gz PAJZEKSNGQRJFD-RNFRBKRXSA-N -1 0 197.238 0.941 10 0 ACAERM Cc1ccc(C(=O)[O-])c(=O)o1 238449527 573614064 /nfs/dbraw/zinc/61/40/64/573614064.db2.gz ZCGDGZKYBANBID-UHFFFAOYSA-N -1 0 154.121 0.646 10 0 ACAERM C[C@@H](CNc1ccn(C)n1)C(=O)[O-] 86780615 573614177 /nfs/dbraw/zinc/61/41/77/573614177.db2.gz MKEKXQNFLKCJBH-LURJTMIESA-N -1 0 183.211 0.553 10 0 ACAERM O=C([O-])Cc1c[nH]c(=O)s1 107456132 573614197 /nfs/dbraw/zinc/61/41/97/573614197.db2.gz BQSLGERTTXYROS-UHFFFAOYSA-N -1 0 159.166 0.476 10 0 ACAERM CCO[C@H]1CC(CC(=O)[O-])=NO1 257837642 573614345 /nfs/dbraw/zinc/61/43/45/573614345.db2.gz LJPGBVPHGBUQIU-SSDOTTSWSA-N -1 0 173.168 0.600 10 0 ACAERM O=C([O-])c1ncc2c(n1)CCC2 107456656 573614346 /nfs/dbraw/zinc/61/43/46/573614346.db2.gz QLZRCYLZEQHNMG-UHFFFAOYSA-N -1 0 164.164 0.664 10 0 ACAERM O=C([O-])CC[C@@H](O)c1cn[nH]c1 82401180 573616389 /nfs/dbraw/zinc/61/63/89/573616389.db2.gz FRERREAFLVRRRL-ZCFIWIBFSA-N -1 0 170.168 0.308 10 0 ACAERM C[C@@H]1C[C@H](CC(=O)[O-])C(=O)N1C 238451235 573616459 /nfs/dbraw/zinc/61/64/59/573616459.db2.gz VQGXMKLJTXFTQG-PHDIDXHHSA-N -1 0 171.196 0.328 10 0 ACAERM CCC[C@@H](C(=O)[O-])[S@@](C)=O 96378660 573615701 /nfs/dbraw/zinc/61/57/01/573615701.db2.gz BPBWOGVVXXWROC-RRAGMBSWSA-N -1 0 164.226 0.618 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)Br 238450797 573615806 /nfs/dbraw/zinc/61/58/06/573615806.db2.gz HDWARINTPAJOIE-VKHMYHEASA-N -1 0 182.017 0.701 10 0 ACAERM C[C@H]1C[C@@H](C)C[C@]1(O)C(=O)[O-] 238450244 573615834 /nfs/dbraw/zinc/61/58/34/573615834.db2.gz GROXMRJSCAEKNI-GKROBHDKSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)n1nncc1C(=O)C(=O)[O-] 259528385 573615857 /nfs/dbraw/zinc/61/58/57/573615857.db2.gz AYTULPDKKHZUOX-UHFFFAOYSA-N -1 0 183.167 0.126 10 0 ACAERM Cc1cc(=O)cc(CCC(=O)[O-])o1 238450024 573615897 /nfs/dbraw/zinc/61/58/97/573615897.db2.gz YNNZVYSNNLHKDE-UHFFFAOYSA-N -1 0 182.175 0.965 10 0 ACAERM CCC[C@H]1OC(=O)N[C@H]1C(=O)[O-] 75563246 573616048 /nfs/dbraw/zinc/61/60/48/573616048.db2.gz MEJPVOVBRSHBEN-RFZPGFLSSA-N -1 0 173.168 0.348 10 0 ACAERM C[C@@H]1c2cncc(C(=O)[O-])c2C[C@@H]1O 238450219 573617292 /nfs/dbraw/zinc/61/72/92/573617292.db2.gz LQIFQKLOZOFBNI-ANLVUFKYSA-N -1 0 193.202 0.800 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@H]1C=CCC1 238451114 573616600 /nfs/dbraw/zinc/61/66/00/573616600.db2.gz XNHBCGCCHXDMSP-XPUUQOCRSA-N -1 0 156.181 0.788 10 0 ACAERM CCC[C@H](C(=O)[O-])[S@](C)=O 96378659 573616668 /nfs/dbraw/zinc/61/66/68/573616668.db2.gz BPBWOGVVXXWROC-GPXNAGAYSA-N -1 0 164.226 0.618 10 0 ACAERM C[C@H]1NC(=S)N=CC1C(=O)[O-] 75562447 573616845 /nfs/dbraw/zinc/61/68/45/573616845.db2.gz IGOZSDQABRLFIQ-GSVOUGTGSA-N -1 0 172.209 0.232 10 0 ACAERM COCn1nc(C)c(C(=O)[O-])c1C 83749107 573616919 /nfs/dbraw/zinc/61/69/19/573616919.db2.gz ILCRBAFJZKHXOT-UHFFFAOYSA-N -1 0 184.195 0.802 10 0 ACAERM Cc1ccc(C(=O)[O-])cc(O)c1=O 238451153 573617207 /nfs/dbraw/zinc/61/72/07/573617207.db2.gz WCWVHXREXZOPKN-UHFFFAOYSA-N -1 0 180.159 0.759 10 0 ACAERM C[C@@H]1CNc2cc(C(=O)[O-])nn2C1 107459685 573621981 /nfs/dbraw/zinc/62/19/81/573621981.db2.gz NMFRZWDUMDGVDH-RXMQYKEDSA-N -1 0 181.195 0.643 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@@H]1C=CCC1 238451609 573621983 /nfs/dbraw/zinc/62/19/83/573621983.db2.gz XNHBCGCCHXDMSP-SVRRBLITSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@@H]1C[C@H](F)[C@@H](C(=O)[O-])O1 238452862 573622152 /nfs/dbraw/zinc/62/21/52/573622152.db2.gz PRXNCSUWXYYRBY-WISUUJSJSA-N -1 0 148.133 0.587 10 0 ACAERM O=C([O-])CCOC(=O)[C@H]1CCCO1 308408196 573625349 /nfs/dbraw/zinc/62/53/49/573625349.db2.gz NAGFPJAKFNLERI-ZCFIWIBFSA-N -1 0 188.179 0.183 10 0 ACAERM C[C@](NC=O)(C(=O)[O-])C(F)(F)F 86796191 573625358 /nfs/dbraw/zinc/62/53/58/573625358.db2.gz TZKUOBIFBYPLIR-BYPYZUCNSA-N -1 0 185.101 0.138 10 0 ACAERM Cc1cc(CC(=O)[O-])n(C)c(=O)c1 75570524 573625367 /nfs/dbraw/zinc/62/53/67/573625367.db2.gz DNIOKHNUTYLGOJ-UHFFFAOYSA-N -1 0 181.191 0.321 10 0 ACAERM O=C([O-])CCOC(=O)[C@@H]1CCCO1 308408194 573625520 /nfs/dbraw/zinc/62/55/20/573625520.db2.gz NAGFPJAKFNLERI-LURJTMIESA-N -1 0 188.179 0.183 10 0 ACAERM C[C@H]1C[C@H]2C[C@@](C(=O)[O-])(C1)C(=O)O2 238453651 573627063 /nfs/dbraw/zinc/62/70/63/573627063.db2.gz QGVNBVBPLYZVBA-ATVXKPNKSA-N -1 0 184.191 0.803 10 0 ACAERM C[C@H]1CC(=O)NCC(C)(C)[C@@H]1C(=O)[O-] 238454014 573627123 /nfs/dbraw/zinc/62/71/23/573627123.db2.gz BPCPELFKYYFXLF-XPUUQOCRSA-N -1 0 199.250 0.869 10 0 ACAERM CN[C@@](C)(C(=O)[O-])C(F)(F)F 86799971 573627165 /nfs/dbraw/zinc/62/71/65/573627165.db2.gz VQJOMXKGIDMVGJ-BYPYZUCNSA-N -1 0 171.118 0.611 10 0 ACAERM CC[C@]1(C(=O)[O-])OC(=O)C(=O)C1C 75577047 573627178 /nfs/dbraw/zinc/62/71/78/573627178.db2.gz FUIVASFFVNUSOV-QMMMGPOBSA-N -1 0 186.163 0.609 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](C)N(C)C(=O)N1 75576478 573627268 /nfs/dbraw/zinc/62/72/68/573627268.db2.gz OESGBRJKEMXTAL-RXMQYKEDSA-N -1 0 184.195 0.389 10 0 ACAERM CC[C@@](C)(C(=O)[O-])N1CCNC1=O 86797993 573627421 /nfs/dbraw/zinc/62/74/21/573627421.db2.gz PQEIENTWKBQYHF-QMMMGPOBSA-N -1 0 186.211 0.265 10 0 ACAERM CCCc1c(C(=O)[O-])nn2c1OCC2 257834253 573627433 /nfs/dbraw/zinc/62/74/33/573627433.db2.gz KKMJOMZMUCFBLE-UHFFFAOYSA-N -1 0 196.206 0.926 10 0 ACAERM C[C@@]12C[C@@H](C[C@@H]1C(=O)[O-])C(=O)O2 238453523 573627467 /nfs/dbraw/zinc/62/74/67/573627467.db2.gz PZOAEZQFUSNYOI-OKMMGKLZSA-N -1 0 170.164 0.413 10 0 ACAERM CC1(C)[C@H]2CC[C@]1(C(=O)[O-])OC2=O 75576413 573627520 /nfs/dbraw/zinc/62/75/20/573627520.db2.gz APMHCYFROGXLHC-SSDLBLMSSA-N -1 0 184.191 0.803 10 0 ACAERM CNC(=O)C1=CCCC[C@@H]1C(=O)[O-] 75576226 573627586 /nfs/dbraw/zinc/62/75/86/573627586.db2.gz SSTUOSMXKNVESX-ZETCQYMHSA-N -1 0 183.207 0.544 10 0 ACAERM CN[C@](C)(C(=O)[O-])C(F)(F)F 86799968 573627611 /nfs/dbraw/zinc/62/76/11/573627611.db2.gz VQJOMXKGIDMVGJ-SCSAIBSYSA-N -1 0 171.118 0.611 10 0 ACAERM CC1(C)C[C@@H]([C@@H](O)C(=O)[O-])CCO1 75578452 573627620 /nfs/dbraw/zinc/62/76/20/573627620.db2.gz DIVOVIMEQUWDGS-NKWVEPMBSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@]12C[C@H](C=C[C@@]1(C)C(=O)[O-])OC2=O 238454036 573627740 /nfs/dbraw/zinc/62/77/40/573627740.db2.gz LKCLQIOUFDBADL-JMOVZRAMSA-N -1 0 196.202 0.969 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])OC(=O)C1(C)C 238454376 573628792 /nfs/dbraw/zinc/62/87/92/573628792.db2.gz WUXHQWZWEUPKLW-RFZPGFLSSA-N -1 0 172.180 0.659 10 0 ACAERM O=C([O-])[C@H]1COCCC12CC2 82406435 573628836 /nfs/dbraw/zinc/62/88/36/573628836.db2.gz IEAMJRCTYFQLLX-ZCFIWIBFSA-N -1 0 156.181 0.888 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](C)NC(=O)N1C 75576476 573628838 /nfs/dbraw/zinc/62/88/38/573628838.db2.gz UXLKTIWMNBHAGN-SCSAIBSYSA-N -1 0 184.195 0.389 10 0 ACAERM CCc1cnc(N[C@@H](C)C(=O)[O-])nc1 259132471 573628306 /nfs/dbraw/zinc/62/83/06/573628306.db2.gz CUZFZOJPFFJDSA-LURJTMIESA-N -1 0 195.222 0.924 10 0 ACAERM CC(C)C1=C[C@H](CC(=O)[O-])OC1=O 75576444 573628356 /nfs/dbraw/zinc/62/83/56/573628356.db2.gz LHIXEOGEILWXOS-ZCFIWIBFSA-N -1 0 184.191 0.969 10 0 ACAERM N=COCc1ccc(C(=O)[O-])cn1 214732710 573628368 /nfs/dbraw/zinc/62/83/68/573628368.db2.gz HABSWNZQNNBEIU-UHFFFAOYSA-N -1 0 180.163 0.903 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CC[C@@]1(C)C(N)=O 238454177 573628405 /nfs/dbraw/zinc/62/84/05/573628405.db2.gz GKZJZSPEWMMLTD-HCVRKRLWSA-N -1 0 185.223 0.609 10 0 ACAERM CC[C@@](C)(C(=O)[O-])n1nnnc1C 86800461 573628444 /nfs/dbraw/zinc/62/84/44/573628444.db2.gz JFDDSANNOLDKCD-ZETCQYMHSA-N -1 0 184.199 0.191 10 0 ACAERM CNC(=O)c1cc[nH]c1CC(=O)[O-] 75575870 573628457 /nfs/dbraw/zinc/62/84/57/573628457.db2.gz SVMBBJTWFFNQSL-UHFFFAOYSA-N -1 0 182.179 0.001 10 0 ACAERM C[C@@H]1C(=O)C[C@@H](C(=O)[O-])[C@@H](C)C1=O 238453787 573628665 /nfs/dbraw/zinc/62/86/65/573628665.db2.gz YEGWCDUICPFZIO-HSUXUTPPSA-N -1 0 184.191 0.501 10 0 ACAERM CCC1(CC(=O)[O-])C(=O)CCC1=O 75576424 573628722 /nfs/dbraw/zinc/62/87/22/573628722.db2.gz ACQDTYRTTLKTOA-UHFFFAOYSA-N -1 0 184.191 0.790 10 0 ACAERM Cc1cccc([C@H](O)C(=O)[O-])c1O 75575840 573629985 /nfs/dbraw/zinc/62/99/85/573629985.db2.gz ZYCLPPCOEOASJI-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM CNC(=O)C1=CCCC[C@H]1C(=O)[O-] 75576227 573630036 /nfs/dbraw/zinc/63/00/36/573630036.db2.gz SSTUOSMXKNVESX-SSDOTTSWSA-N -1 0 183.207 0.544 10 0 ACAERM CCS[C@H](C)C(=O)NCC(=O)[O-] 238290427 573630134 /nfs/dbraw/zinc/63/01/34/573630134.db2.gz WIULZQZXTUGJQU-RXMQYKEDSA-N -1 0 191.252 0.329 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](C)NC(=O)N1C 75576477 573630194 /nfs/dbraw/zinc/63/01/94/573630194.db2.gz UXLKTIWMNBHAGN-BYPYZUCNSA-N -1 0 184.195 0.389 10 0 ACAERM C[C@@H](C(=O)[O-])N1C=CSCC1=O 96540310 573630400 /nfs/dbraw/zinc/63/04/00/573630400.db2.gz LBIBTHKJXODYNY-YFKPBYRVSA-N -1 0 187.220 0.506 10 0 ACAERM Cc1nc(S/C=C/C(=O)[O-])n[nH]1 75576845 573631363 /nfs/dbraw/zinc/63/13/63/573631363.db2.gz YKEODOKEJXXAJF-NSCUHMNNSA-N -1 0 185.208 0.804 10 0 ACAERM CCC[C@@H]1COC[C@]1(O)CC(=O)[O-] 687964035 573631474 /nfs/dbraw/zinc/63/14/74/573631474.db2.gz IWMCHSHFAKFREC-VXNVDRBHSA-N -1 0 188.223 0.639 10 0 ACAERM Cc1occc1[C@@H](O)C(=O)[O-] 82406487 573631727 /nfs/dbraw/zinc/63/17/27/573631727.db2.gz NCANUQFBETVGRS-ZCFIWIBFSA-N -1 0 156.137 0.706 10 0 ACAERM Cc1cc(C)nc(C[C@H](O)C(=O)[O-])c1 238459068 573631918 /nfs/dbraw/zinc/63/19/18/573631918.db2.gz LFUCQIQZORCDQD-VIFPVBQESA-N -1 0 195.218 0.686 10 0 ACAERM CCC[C@@H](C)COC[C@@H](O)C(=O)[O-] 393544622 573634394 /nfs/dbraw/zinc/63/43/94/573634394.db2.gz QPIAZUPLTXTPLN-HTQZYQBOSA-N -1 0 190.239 0.885 10 0 ACAERM O=S(=O)([O-])C/C=C1\CCSC1 257834567 573634530 /nfs/dbraw/zinc/63/45/30/573634530.db2.gz AEUQUYJATFXPTO-QHHAFSJGSA-N -1 0 194.277 0.938 10 0 ACAERM C[C@H]1[C@H](CC(=O)[O-])CC(=O)N1C 238460751 573634624 /nfs/dbraw/zinc/63/46/24/573634624.db2.gz ZPHLDEALWGWWPL-WDSKDSINSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@]1(C(=O)[O-])CC[C@@H](CO)O1 238460695 573634659 /nfs/dbraw/zinc/63/46/59/573634659.db2.gz BYOIXYLXQOLRPB-CAHLUQPWSA-N -1 0 160.169 0.001 10 0 ACAERM CCC[C@H]1COC[C@@]1(O)CC(=O)[O-] 687964030 573634817 /nfs/dbraw/zinc/63/48/17/573634817.db2.gz IWMCHSHFAKFREC-CBAPKCEASA-N -1 0 188.223 0.639 10 0 ACAERM C[C@H]1[C@H](CC(=O)[O-])CCC(=O)N1C 238460805 573634867 /nfs/dbraw/zinc/63/48/67/573634867.db2.gz ALQLRFUNFPCGNJ-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM CCC[C@H](C)COC[C@@H](O)C(=O)[O-] 393544623 573636678 /nfs/dbraw/zinc/63/66/78/573636678.db2.gz QPIAZUPLTXTPLN-JGVFFNPUSA-N -1 0 190.239 0.885 10 0 ACAERM O=S(=O)([O-])C/C=C1/CCSC1 257834565 573636242 /nfs/dbraw/zinc/63/62/42/573636242.db2.gz AEUQUYJATFXPTO-KXFIGUGUSA-N -1 0 194.277 0.938 10 0 ACAERM CCn1nnc2cc(C(=O)[O-])n(C)c21 75589791 573637202 /nfs/dbraw/zinc/63/72/02/573637202.db2.gz AWCIPSBHSQFKLY-UHFFFAOYSA-N -1 0 194.194 0.488 10 0 ACAERM O=C([O-])c1n[nH]c([C@@H]2CCOC2)n1 259535883 573637424 /nfs/dbraw/zinc/63/74/24/573637424.db2.gz BMDWUYSNKGUEKH-SCSAIBSYSA-N -1 0 183.167 0.007 10 0 ACAERM CN(C)c1cnc(C(=O)[O-])o1 75586006 573637477 /nfs/dbraw/zinc/63/74/77/573637477.db2.gz BWCBNPAIBAYVKZ-UHFFFAOYSA-N -1 0 156.141 0.439 10 0 ACAERM O=C([O-])c1n[nH]c([C@H]2CCOC2)n1 259535878 573637530 /nfs/dbraw/zinc/63/75/30/573637530.db2.gz BMDWUYSNKGUEKH-BYPYZUCNSA-N -1 0 183.167 0.007 10 0 ACAERM O=C([O-])CNC(=O)N[C@@H]1C[C@@H]1C1CC1 308651523 573637592 /nfs/dbraw/zinc/63/75/92/573637592.db2.gz KUFJCKOGEICDHL-RNFRBKRXSA-N -1 0 198.222 0.169 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H](C)C(=O)OC 238293997 573637656 /nfs/dbraw/zinc/63/76/56/573637656.db2.gz KVTGYGRLXFJIGM-WDSKDSINSA-N -1 0 174.196 0.906 10 0 ACAERM O=C([O-])CNC(=O)N[C@H]1C[C@H]1C1CC1 308651521 573637772 /nfs/dbraw/zinc/63/77/72/573637772.db2.gz KUFJCKOGEICDHL-BQBZGAKWSA-N -1 0 198.222 0.169 10 0 ACAERM CC(C)Cn1c(C(=O)[O-])c(N)[nH]c1=O 75586826 573640102 /nfs/dbraw/zinc/64/01/02/573640102.db2.gz FTMPKUIUELUCSE-UHFFFAOYSA-N -1 0 199.210 0.525 10 0 ACAERM Cn1nnc2cc(C(=O)[O-])n(C)c21 75589806 573640228 /nfs/dbraw/zinc/64/02/28/573640228.db2.gz YNGLNQDZZKNIQX-UHFFFAOYSA-N -1 0 180.167 0.005 10 0 ACAERM O=C([O-])c1ncc(N2CCCC2)o1 75586000 573640647 /nfs/dbraw/zinc/64/06/47/573640647.db2.gz DZMYYCKLQKNTHK-UHFFFAOYSA-N -1 0 182.179 0.973 10 0 ACAERM CCN1C(=O)C[C@@H]1CC(=O)[O-] 259147342 573640719 /nfs/dbraw/zinc/64/07/19/573640719.db2.gz GSYKBDNRBIKSQP-RXMQYKEDSA-N -1 0 157.169 0.082 10 0 ACAERM CCC[C@H]1C[C@H]1NC(=O)C(=O)[O-] 231458466 573640828 /nfs/dbraw/zinc/64/08/28/573640828.db2.gz ADMAQHRDWUVFBA-NTSWFWBYSA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])[C@@H](O)COc1cccc(O)c1 257839150 573643031 /nfs/dbraw/zinc/64/30/31/573643031.db2.gz LNHRSFGXVJUOPQ-QMMMGPOBSA-N -1 0 198.174 0.217 10 0 ACAERM COc1ccccc1[C@H](ON)C(=O)[O-] 257839226 573643070 /nfs/dbraw/zinc/64/30/70/573643070.db2.gz LOGPHCYCVXQQHZ-QMMMGPOBSA-N -1 0 197.190 0.711 10 0 ACAERM C[C@H]1[C@@H]2C=C[C@H](C(=O)[O-])[C@H]2C[C@H]1O 238462672 573643177 /nfs/dbraw/zinc/64/31/77/573643177.db2.gz NRLHFNFPAHIFKE-VCQFTWBDSA-N -1 0 182.219 0.890 10 0 ACAERM O=C([O-])CCc1nn(C2CC2)c(=O)[nH]1 257838943 573643361 /nfs/dbraw/zinc/64/33/61/573643361.db2.gz BDWQYGCNXJUKKU-UHFFFAOYSA-N -1 0 197.194 0.336 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](c2ccco2)O1 259150817 573647126 /nfs/dbraw/zinc/64/71/26/573647126.db2.gz HXDSAADTKIKEIH-HTRCEHHLSA-N -1 0 184.147 0.778 10 0 ACAERM Cc1nncc(C2(C(=O)[O-])CC2)n1 96863067 573647191 /nfs/dbraw/zinc/64/71/91/573647191.db2.gz WNJFFTFDAKVSOA-UHFFFAOYSA-N -1 0 179.179 0.296 10 0 ACAERM CC1(c2nnc(CC(=O)[O-])o2)CC1 259541055 573647219 /nfs/dbraw/zinc/64/72/19/573647219.db2.gz BTHSBGBETHMFAU-UHFFFAOYSA-N -1 0 182.179 0.748 10 0 ACAERM C[C@H](CC(=O)[O-])n1nccc1N 238464194 573647379 /nfs/dbraw/zinc/64/73/79/573647379.db2.gz AWDGWQNSWFTBSU-RXMQYKEDSA-N -1 0 169.184 0.501 10 0 ACAERM CCO[N-]C(=O)[C@@H](N)c1ccco1 308653106 573647426 /nfs/dbraw/zinc/64/74/26/573647426.db2.gz MDTZEVIIQIXSHW-ZETCQYMHSA-N -1 0 184.195 0.347 10 0 ACAERM COC[C@@]1(CC(=O)[O-])CCOC1 259541225 573647706 /nfs/dbraw/zinc/64/77/06/573647706.db2.gz BUUSDUIZLPYRRK-QMMMGPOBSA-N -1 0 174.196 0.514 10 0 ACAERM COC[C@]1(CC(=O)[O-])CCOC1 259541220 573647909 /nfs/dbraw/zinc/64/79/09/573647909.db2.gz BUUSDUIZLPYRRK-MRVPVSSYSA-N -1 0 174.196 0.514 10 0 ACAERM C[C@@H]1C[C@H]1c1nc(=O)o[n-]1 83809667 573648793 /nfs/dbraw/zinc/64/87/93/573648793.db2.gz VEOGIBHXHKDUKS-QWWZWVQMSA-N -1 0 140.142 0.899 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)C1CCOCC1 259151530 573651448 /nfs/dbraw/zinc/65/14/48/573651448.db2.gz LBLDZYUNHOIOCR-HTQZYQBOSA-N -1 0 198.218 0.703 10 0 ACAERM Cc1onc2[nH]c(=O)c([O-])cc12 238465918 573651454 /nfs/dbraw/zinc/65/14/54/573651454.db2.gz GDXJIJQYURAKIC-UHFFFAOYSA-N -1 0 166.136 0.530 10 0 ACAERM O=C([O-])c1ccc(-n2cccn2)cn1 96868771 573651508 /nfs/dbraw/zinc/65/15/08/573651508.db2.gz BLQVFEKEPGEHKU-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)C1CCOCC1 259151541 573651743 /nfs/dbraw/zinc/65/17/43/573651743.db2.gz LBLDZYUNHOIOCR-SFYZADRCSA-N -1 0 198.218 0.703 10 0 ACAERM C[C@H](CC(=O)N(C)C)C(=O)[O-] 258840635 573651777 /nfs/dbraw/zinc/65/17/77/573651777.db2.gz WTBBAOLIAOGVPS-RXMQYKEDSA-N -1 0 159.185 0.185 10 0 ACAERM COC(=O)c1n[n-]c2cc(=O)ccn12 257839846 573651786 /nfs/dbraw/zinc/65/17/86/573651786.db2.gz LUBNCAIDNMNVEL-UHFFFAOYSA-N -1 0 193.162 0.222 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)Nc1ccc[nH]1 258838834 573651839 /nfs/dbraw/zinc/65/18/39/573651839.db2.gz ZYHLNQJMRCIGDK-RXMQYKEDSA-N -1 0 182.179 0.674 10 0 ACAERM CCCOCc1nnc(C(=O)[O-])o1 233233217 573651860 /nfs/dbraw/zinc/65/18/60/573651860.db2.gz WMDJPQHFNTUJLL-UHFFFAOYSA-N -1 0 186.167 0.694 10 0 ACAERM O=C([O-])CCOc1cnoc1 258841630 573651911 /nfs/dbraw/zinc/65/19/11/573651911.db2.gz ZNSVZFCVLBYJOK-UHFFFAOYSA-N -1 0 157.125 0.528 10 0 ACAERM COCCc1ncc(CCC(=O)[O-])o1 258075190 573652081 /nfs/dbraw/zinc/65/20/81/573652081.db2.gz MCLKNWVTIIVJPC-UHFFFAOYSA-N -1 0 199.206 0.881 10 0 ACAERM O=C([O-])C1([C@@H](O)c2cc[nH]c2)CC1 259151647 573652122 /nfs/dbraw/zinc/65/21/22/573652122.db2.gz MZYMJKSGOXCGPM-ZETCQYMHSA-N -1 0 181.191 0.913 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)C1CCOCC1 259151546 573652183 /nfs/dbraw/zinc/65/21/83/573652183.db2.gz LBLDZYUNHOIOCR-YUMQZZPRSA-N -1 0 198.218 0.703 10 0 ACAERM CC1(C)CCN(C/C=C\C(=O)[O-])C1=O 308657212 573653607 /nfs/dbraw/zinc/65/36/07/573653607.db2.gz OAXTVUJQWZWWEL-ARJAWSKDSA-N -1 0 197.234 0.886 10 0 ACAERM C[C@H]1C[C@@H]1c1noc(=NN)[n-]1 83810405 573653614 /nfs/dbraw/zinc/65/36/14/573653614.db2.gz HLZRVQVMMIZRLG-IMJSIDKUSA-N -1 0 154.173 0.479 10 0 ACAERM CCc1nc(NC)oc1C(=O)[O-] 258841605 573652905 /nfs/dbraw/zinc/65/29/05/573652905.db2.gz PXAQIOOKNTYSQL-UHFFFAOYSA-N -1 0 170.168 0.977 10 0 ACAERM COC(=O)c1o[n-]c(=O)c1C 259542978 573653075 /nfs/dbraw/zinc/65/30/75/573653075.db2.gz ZUQPBKPQBPDESO-UHFFFAOYSA-N -1 0 157.125 0.475 10 0 ACAERM CC1(c2nnc(CC(=O)[O-])[nH]2)CCC1 258075142 573653145 /nfs/dbraw/zinc/65/31/45/573653145.db2.gz LWEMKDRJVHXWCK-UHFFFAOYSA-N -1 0 195.222 0.873 10 0 ACAERM CN(C(=O)C(=O)[O-])c1cc[nH]c1 258837899 573653221 /nfs/dbraw/zinc/65/32/21/573653221.db2.gz OZKUIYNIPUHDSB-UHFFFAOYSA-N -1 0 168.152 0.062 10 0 ACAERM O=C([O-])[C@H](c1cccnc1)C1COC1 258506415 573653358 /nfs/dbraw/zinc/65/33/58/573653358.db2.gz DXMAMCWZGVLJMJ-SECBINFHSA-N -1 0 193.202 0.896 10 0 ACAERM C[C@]1(c2nc(C(=O)[O-])n[nH]2)CCCO1 257841421 573653436 /nfs/dbraw/zinc/65/34/36/573653436.db2.gz BVWXVOYWZZDCPR-MRVPVSSYSA-N -1 0 197.194 0.529 10 0 ACAERM Cn1c(C(=O)[O-])c(Cl)ccc1=O 257842172 573653445 /nfs/dbraw/zinc/65/34/45/573653445.db2.gz MOVUQBWSGQGVQH-UHFFFAOYSA-N -1 0 187.582 0.737 10 0 ACAERM O=C([O-])CC1(N2CCNC2=O)CCC1 86852479 573653450 /nfs/dbraw/zinc/65/34/50/573653450.db2.gz ISMAPGBEEDLFRR-UHFFFAOYSA-N -1 0 198.222 0.409 10 0 ACAERM N[C@@H](C(=O)[O-])c1nccc(C2CC2)n1 259543229 573653505 /nfs/dbraw/zinc/65/35/05/573653505.db2.gz BYAPTKFTYAPHAS-SSDOTTSWSA-N -1 0 193.206 0.438 10 0 ACAERM C[C@H]1C[C@H]1c1n[nH]c(=O)[n-]1 83811091 573654741 /nfs/dbraw/zinc/65/47/41/573654741.db2.gz GXHPJNQTFPJTJY-IUYQGCFVSA-N -1 0 139.158 0.221 10 0 ACAERM O=C([O-])C1([C@H](O)c2cc[nH]c2)CC1 259151641 573654771 /nfs/dbraw/zinc/65/47/71/573654771.db2.gz MZYMJKSGOXCGPM-SSDOTTSWSA-N -1 0 181.191 0.913 10 0 ACAERM C[C@H]1C[C@H]1c1noc(=NN)[n-]1 83810407 573654883 /nfs/dbraw/zinc/65/48/83/573654883.db2.gz HLZRVQVMMIZRLG-IUYQGCFVSA-N -1 0 154.173 0.479 10 0 ACAERM CC(C)CN1C(=O)[C@@H]2C[C@@H]2[C@H]1C(=O)[O-] 257841583 573654936 /nfs/dbraw/zinc/65/49/36/573654936.db2.gz MHEVQQLRIHVIFB-RNJXMRFFSA-N -1 0 197.234 0.574 10 0 ACAERM C[C@H]1C[C@@H]1c1n[nH]c(=O)[n-]1 83811089 573655045 /nfs/dbraw/zinc/65/50/45/573655045.db2.gz GXHPJNQTFPJTJY-IMJSIDKUSA-N -1 0 139.158 0.221 10 0 ACAERM CCCN1C(=O)C2CC(C2)[C@@H]1C(=O)[O-] 257841273 573655049 /nfs/dbraw/zinc/65/50/49/573655049.db2.gz MFTTYIZCNWCZIG-KAVNDROISA-N -1 0 197.234 0.718 10 0 ACAERM C[C@]1(C(F)(F)F)[C@H](CO)[C@H]1C(=O)[O-] 257841638 573655063 /nfs/dbraw/zinc/65/50/63/573655063.db2.gz MIOIUGQPEMQIGF-IWGUZYHVSA-N -1 0 198.140 0.878 10 0 ACAERM O=C([O-])Cc1cccc([C@H](O)CO)c1 258083385 573655145 /nfs/dbraw/zinc/65/51/45/573655145.db2.gz NIYFEYYEAKLYKI-SECBINFHSA-N -1 0 196.202 0.339 10 0 ACAERM COc1nc(C)c(CC(=O)[O-])c(C)n1 257842112 573655174 /nfs/dbraw/zinc/65/51/74/573655174.db2.gz MMJYMFJREWGMGK-UHFFFAOYSA-N -1 0 196.206 0.729 10 0 ACAERM Cn1cc(-c2noc(C(=O)[O-])n2)cn1 75623686 573655415 /nfs/dbraw/zinc/65/54/15/573655415.db2.gz DADBTPPKEMKENT-UHFFFAOYSA-N -1 0 194.150 0.168 10 0 ACAERM COc1nc(C(=O)[O-])nc(OC)c1C 257842151 573655449 /nfs/dbraw/zinc/65/54/49/573655449.db2.gz MNQATRLELKMDHP-UHFFFAOYSA-N -1 0 198.178 0.500 10 0 ACAERM O=C([O-])c1nc(-c2cc[nH]c2)no1 75623901 573655458 /nfs/dbraw/zinc/65/54/58/573655458.db2.gz NPZOBPRFVZKJMQ-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM C[C@@H](CC(=O)N(C)C)C(=O)[O-] 258840637 573655490 /nfs/dbraw/zinc/65/54/90/573655490.db2.gz WTBBAOLIAOGVPS-YFKPBYRVSA-N -1 0 159.185 0.185 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)Nc1ccc[nH]1 258838837 573655518 /nfs/dbraw/zinc/65/55/18/573655518.db2.gz ZYHLNQJMRCIGDK-YFKPBYRVSA-N -1 0 182.179 0.674 10 0 ACAERM O=C([O-])c1cnc(CCCO)o1 258082511 573657872 /nfs/dbraw/zinc/65/78/72/573657872.db2.gz MNEDJIJBBNWOBG-UHFFFAOYSA-N -1 0 171.152 0.298 10 0 ACAERM O=C([O-])[C@@H](c1cccnc1)C1COC1 258506416 573657223 /nfs/dbraw/zinc/65/72/23/573657223.db2.gz DXMAMCWZGVLJMJ-VIFPVBQESA-N -1 0 193.202 0.896 10 0 ACAERM O=C([O-])Cc1cccc([C@@H](O)CO)c1 258083390 573657266 /nfs/dbraw/zinc/65/72/66/573657266.db2.gz NIYFEYYEAKLYKI-VIFPVBQESA-N -1 0 196.202 0.339 10 0 ACAERM NC(=O)NC1(CC(=O)[O-])CCC1 86852172 573657267 /nfs/dbraw/zinc/65/72/67/573657267.db2.gz CGBDKUXVNBYHGN-UHFFFAOYSA-N -1 0 172.184 0.052 10 0 ACAERM CC(C)CN1C(=O)[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-] 257841585 573657332 /nfs/dbraw/zinc/65/73/32/573657332.db2.gz MHEVQQLRIHVIFB-XLPZGREQSA-N -1 0 197.234 0.574 10 0 ACAERM O=C([O-])C(=O)c1cccc(CO)c1O 258083184 573657592 /nfs/dbraw/zinc/65/75/92/573657592.db2.gz NGJPONXACJVSKX-UHFFFAOYSA-N -1 0 196.158 0.152 10 0 ACAERM O=C([O-])Cn1nc2ccc(F)cc2n1 107839014 573657615 /nfs/dbraw/zinc/65/76/15/573657615.db2.gz LWMFRRYWRSUCFH-UHFFFAOYSA-N -1 0 195.153 0.655 10 0 ACAERM CCCc1cnc([C@@H](N)C(=O)[O-])nc1 258081004 573657633 /nfs/dbraw/zinc/65/76/33/573657633.db2.gz MIOGUAVTFZQQQZ-SSDOTTSWSA-N -1 0 195.222 0.514 10 0 ACAERM Cn1nc2ccc(CC(=O)[O-])cc2n1 107838467 573657742 /nfs/dbraw/zinc/65/77/42/573657742.db2.gz LZJMCFINFYYDTB-UHFFFAOYSA-N -1 0 191.190 0.595 10 0 ACAERM O=C([O-])C(=O)c1cc(O)ccc1F 258083306 573657777 /nfs/dbraw/zinc/65/77/77/573657777.db2.gz NHSYADZFMYFLMP-UHFFFAOYSA-N -1 0 184.122 0.799 10 0 ACAERM CCc1c(C(=O)[O-])cnc2cnnn12 257842178 573658109 /nfs/dbraw/zinc/65/81/09/573658109.db2.gz MOWTZCSKUDNDKN-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM Cc1cc(=O)cc(C)n1CCC(=O)[O-] 83822852 573658131 /nfs/dbraw/zinc/65/81/31/573658131.db2.gz WQHZEMVWWFDLEP-UHFFFAOYSA-N -1 0 195.218 0.940 10 0 ACAERM CC(C)(C)Nc1nncc(C(=O)[O-])n1 258083083 573658134 /nfs/dbraw/zinc/65/81/34/573658134.db2.gz MMOOXFRWENPMNH-UHFFFAOYSA-N -1 0 196.210 0.780 10 0 ACAERM NOC[C@@H](C(=O)[O-])c1ccccc1F 257842429 573658216 /nfs/dbraw/zinc/65/82/16/573658216.db2.gz KNSFFMFLNBQTEM-SSDOTTSWSA-N -1 0 199.181 0.884 10 0 ACAERM C[C@@]1(c2nc(C(=O)[O-])n[nH]2)CCOC1 257842426 573658295 /nfs/dbraw/zinc/65/82/95/573658295.db2.gz CAMSMULSAJQIMV-MRVPVSSYSA-N -1 0 197.194 0.181 10 0 ACAERM [NH3+]Cc1c[n-]n(C2CCC2)c1=O 258081616 573658297 /nfs/dbraw/zinc/65/82/97/573658297.db2.gz UBGCUZVLMSCHEF-UHFFFAOYSA-N -1 0 167.212 0.772 10 0 ACAERM C[C@]1(CCC(=O)[O-])OCCCC1=O 238472774 573658514 /nfs/dbraw/zinc/65/85/14/573658514.db2.gz NWSOJNFINWYUJV-SECBINFHSA-N -1 0 186.207 0.989 10 0 ACAERM CC1(C)CCC[C@]1(NC=O)C(=O)[O-] 86866486 573658538 /nfs/dbraw/zinc/65/85/38/573658538.db2.gz RPGYCVJTKYTLPN-VIFPVBQESA-N -1 0 185.223 0.766 10 0 ACAERM Cc1cnc(C)c(N[C@@H](C)C(=O)[O-])n1 83812672 573658643 /nfs/dbraw/zinc/65/86/43/573658643.db2.gz VCBAOZSRYXRTHQ-ZETCQYMHSA-N -1 0 195.222 0.978 10 0 ACAERM C[C@]1(CCC(=O)[O-])CCC(=O)O1 238472389 573659029 /nfs/dbraw/zinc/65/90/29/573659029.db2.gz RKEAKZGXPDXREV-QMMMGPOBSA-N -1 0 172.180 0.947 10 0 ACAERM O=C([O-])Cc1ccc2[nH]oc(=O)c2c1 257843296 573659187 /nfs/dbraw/zinc/65/91/87/573659187.db2.gz MWPQSUHJLIZZJO-UHFFFAOYSA-N -1 0 193.158 0.748 10 0 ACAERM C[C@]1(c2nc(C(=O)[O-])n[nH]2)CCOC1 257842428 573659400 /nfs/dbraw/zinc/65/94/00/573659400.db2.gz CAMSMULSAJQIMV-QMMMGPOBSA-N -1 0 197.194 0.181 10 0 ACAERM CC1(C)C[C@@](O)(C(=O)[O-])C(C)(C)O1 83822577 573659692 /nfs/dbraw/zinc/65/96/92/573659692.db2.gz CNOSJAGEIZRANN-SECBINFHSA-N -1 0 188.223 0.780 10 0 ACAERM CC1(C)CCC[C@@]1(NC=O)C(=O)[O-] 86866487 573662635 /nfs/dbraw/zinc/66/26/35/573662635.db2.gz RPGYCVJTKYTLPN-SECBINFHSA-N -1 0 185.223 0.766 10 0 ACAERM NOC[C@H](C(=O)[O-])c1ccccc1F 257842431 573662843 /nfs/dbraw/zinc/66/28/43/573662843.db2.gz KNSFFMFLNBQTEM-ZETCQYMHSA-N -1 0 199.181 0.884 10 0 ACAERM C[C@@]1(CCC(=O)[O-])C=CC(=O)O1 238472675 573662926 /nfs/dbraw/zinc/66/29/26/573662926.db2.gz WNXMMKOAURUVPJ-MRVPVSSYSA-N -1 0 170.164 0.723 10 0 ACAERM CC1(C)C[C@](O)(C(=O)[O-])C(C)(C)O1 83822575 573663242 /nfs/dbraw/zinc/66/32/42/573663242.db2.gz CNOSJAGEIZRANN-VIFPVBQESA-N -1 0 188.223 0.780 10 0 ACAERM NOC[C@@H](C(=O)[O-])c1cccc(O)c1 257844427 573663467 /nfs/dbraw/zinc/66/34/67/573663467.db2.gz NETRERFIRPWBBB-MRVPVSSYSA-N -1 0 197.190 0.451 10 0 ACAERM CCCn1nnc(C[C@H](C)C(=O)[O-])n1 214934163 573665292 /nfs/dbraw/zinc/66/52/92/573665292.db2.gz XEJQMAAUHOSVHP-LURJTMIESA-N -1 0 198.226 0.346 10 0 ACAERM CC[C@@H]1OC[C@H](CC(=O)[O-])O1 258861298 573667061 /nfs/dbraw/zinc/66/70/61/573667061.db2.gz SVLNNZFXAWJMLM-CAHLUQPWSA-N -1 0 160.169 0.613 10 0 ACAERM O=C([O-])Cc1c[nH]c2cc(=O)ccn12 257843957 573665583 /nfs/dbraw/zinc/66/55/83/573665583.db2.gz NCQJZDJOVXUWIO-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM NOC[C@H](C(=O)[O-])c1cccc(O)c1 257844428 573665621 /nfs/dbraw/zinc/66/56/21/573665621.db2.gz NETRERFIRPWBBB-QMMMGPOBSA-N -1 0 197.190 0.451 10 0 ACAERM Nc1cc(C(=O)[O-])c(Cl)nn1 259546537 573665675 /nfs/dbraw/zinc/66/56/75/573665675.db2.gz VRJSHNIFHVPCJJ-UHFFFAOYSA-N -1 0 173.559 0.410 10 0 ACAERM O=C([O-])CNC1=N[C@@H]2CCCC[C@H]2O1 257844311 573665716 /nfs/dbraw/zinc/66/57/16/573665716.db2.gz COBTUXXRUCCZMS-RNFRBKRXSA-N -1 0 198.222 0.358 10 0 ACAERM C[C@H](CC(=O)NC1CC1)C(=O)[O-] 258862721 573665771 /nfs/dbraw/zinc/66/57/71/573665771.db2.gz YSVWHSVPWNDHIR-RXMQYKEDSA-N -1 0 171.196 0.376 10 0 ACAERM CC(C)[N@H+](C)[C@@H](CC(=O)[O-])C(=O)[O-] 258855049 573667312 /nfs/dbraw/zinc/66/73/12/573667312.db2.gz QHFDBSQCKKPJEV-LURJTMIESA-N -1 0 189.211 0.255 10 0 ACAERM C[C@@]1(C(=O)[O-])CC(=O)CC[C@@H]1O 238476414 573667322 /nfs/dbraw/zinc/66/73/22/573667322.db2.gz NXNZJGKOLBZIFQ-POYBYMJQSA-N -1 0 172.180 0.191 10 0 ACAERM NOC[C@@H](C(=O)[O-])c1ccc(O)cc1 257844429 573667363 /nfs/dbraw/zinc/66/73/63/573667363.db2.gz NETZPSBVLMJMJF-MRVPVSSYSA-N -1 0 197.190 0.451 10 0 ACAERM Cc1nnn2c(C)c(C(=O)[O-])cnc12 257843951 573667989 /nfs/dbraw/zinc/66/79/89/573667989.db2.gz NCOQSDRVJZEFCX-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM Cc1soc(=O)c1C(=O)[O-] 238475059 573668178 /nfs/dbraw/zinc/66/81/78/573668178.db2.gz ZKOPSJPBYYLZNC-UHFFFAOYSA-N -1 0 160.150 0.708 10 0 ACAERM C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@H]1C(=O)[O-] 238474517 573668237 /nfs/dbraw/zinc/66/82/37/573668237.db2.gz GFAZJEWNZFQIAG-FZGKIIIMSA-N -1 0 184.191 0.659 10 0 ACAERM C[C@H](Nn1cccc1)C(=O)[O-] 83823319 573668287 /nfs/dbraw/zinc/66/82/87/573668287.db2.gz AXFDJFJZJKGTHR-LURJTMIESA-N -1 0 154.169 0.505 10 0 ACAERM C[C@@H]1NC(=O)CC[C@H]1CC(=O)[O-] 238474361 573668431 /nfs/dbraw/zinc/66/84/31/573668431.db2.gz MVIBBFLTMFXJEO-WDSKDSINSA-N -1 0 171.196 0.376 10 0 ACAERM NOC[C@H](C(=O)[O-])c1ccc(O)cc1 257844430 573668440 /nfs/dbraw/zinc/66/84/40/573668440.db2.gz NETZPSBVLMJMJF-QMMMGPOBSA-N -1 0 197.190 0.451 10 0 ACAERM Cc1ccnc2[nH]c(=O)cc([O-])c12 238474216 573668479 /nfs/dbraw/zinc/66/84/79/573668479.db2.gz MEUVUAMCXDJRPH-UHFFFAOYSA-N -1 0 176.175 0.937 10 0 ACAERM C[C@@H](Nn1cccc1)C(=O)[O-] 83823321 573668533 /nfs/dbraw/zinc/66/85/33/573668533.db2.gz AXFDJFJZJKGTHR-ZCFIWIBFSA-N -1 0 154.169 0.505 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N1CC1CCC1 83839555 573675532 /nfs/dbraw/zinc/67/55/32/573675532.db2.gz RDBZFXOWLFEPHH-QMMMGPOBSA-N -1 0 197.234 0.862 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H](O)c1cnn(C)c1 43369665 573676115 /nfs/dbraw/zinc/67/61/15/573676115.db2.gz KRZRXOBFUAZEQI-MUWHJKNJSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@]1(CC(=O)[O-])NC(=O)CS1 238469639 573678536 /nfs/dbraw/zinc/67/85/36/573678536.db2.gz WNHPJFWGNJQSCI-LURJTMIESA-N -1 0 175.209 0.040 10 0 ACAERM C[C@H]1NC(=O)[C@@]1(C)CCC(=O)[O-] 238469101 573678642 /nfs/dbraw/zinc/67/86/42/573678642.db2.gz HPIQDPQLTWYQNG-XRGYYRRGSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H]1NC(=O)[C@H](C(=O)[O-])C1(C)C 238469357 573678729 /nfs/dbraw/zinc/67/87/29/573678729.db2.gz CDGDXSOMUBCCSC-RFZPGFLSSA-N -1 0 171.196 0.232 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1Nn1cccc1 236455935 573678978 /nfs/dbraw/zinc/67/89/78/573678978.db2.gz DJZXYTUZSNIGFU-JGVFFNPUSA-N -1 0 180.207 0.895 10 0 ACAERM C[C@]1(CC(=O)[O-])OC(=O)C=C1Cl 238469726 573679116 /nfs/dbraw/zinc/67/91/16/573679116.db2.gz DAPSYNWBYNQKCP-SSDOTTSWSA-N -1 0 190.582 0.899 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCO[C@@H]1C1CC1 236444390 573679222 /nfs/dbraw/zinc/67/92/22/573679222.db2.gz NXRNFOPAHOBGLQ-AUYFGZFJSA-N -1 0 197.234 0.742 10 0 ACAERM C[C@]1(CC(=O)[O-])SCC[S@]1=O 238469815 573681353 /nfs/dbraw/zinc/68/13/53/573681353.db2.gz KOZIIABVUODHEL-UPONEAKYSA-N -1 0 194.277 0.673 10 0 ACAERM CC(C)[C@H]1C(=O)N[C@H]1CC(=O)[O-] 197447351 573681419 /nfs/dbraw/zinc/68/14/19/573681419.db2.gz IJZNNDUSGLONFA-CAHLUQPWSA-N -1 0 171.196 0.232 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCO[C@H]1C1CC1 236444398 573681449 /nfs/dbraw/zinc/68/14/49/573681449.db2.gz NXRNFOPAHOBGLQ-VYODUFISSA-N -1 0 197.234 0.742 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CNc2ccccc21 259551540 573681506 /nfs/dbraw/zinc/68/15/06/573681506.db2.gz UGYKFDXBAGTNRV-IONNQARKSA-N -1 0 193.202 0.641 10 0 ACAERM COCCS/C=C/C(=O)[O-] 86896771 573681510 /nfs/dbraw/zinc/68/15/10/573681510.db2.gz OONZFVOXLRNTKG-DUXPYHPUSA-N -1 0 162.210 0.964 10 0 ACAERM CCOCc1c[nH]c(C(=O)[O-])n1 258091582 573681522 /nfs/dbraw/zinc/68/15/22/573681522.db2.gz IANNSXIAMBETDY-UHFFFAOYSA-N -1 0 170.168 0.644 10 0 ACAERM CC(C)[C@@H]1C(=O)N[C@H]1CC(=O)[O-] 197447365 573681563 /nfs/dbraw/zinc/68/15/63/573681563.db2.gz IJZNNDUSGLONFA-FSPLSTOPSA-N -1 0 171.196 0.232 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1c1nnns1 259551648 573681595 /nfs/dbraw/zinc/68/15/95/573681595.db2.gz UBQSHGMSTJISHZ-GBXIJSLDSA-N -1 0 171.181 0.121 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CNc2ccccc21 259551534 573681615 /nfs/dbraw/zinc/68/16/15/573681615.db2.gz UGYKFDXBAGTNRV-APPZFPTMSA-N -1 0 193.202 0.641 10 0 ACAERM O=C([O-])[C@@]1(CCF)COCCC1=O 236456111 573681640 /nfs/dbraw/zinc/68/16/40/573681640.db2.gz JZSXZNWUQMXOKJ-QMMMGPOBSA-N -1 0 190.170 0.406 10 0 ACAERM O=C([O-])/C=C/Sc1nccc(=O)[nH]1 86896710 573681669 /nfs/dbraw/zinc/68/16/69/573681669.db2.gz IVVOPKYUKCTOJW-DUXPYHPUSA-N -1 0 198.203 0.460 10 0 ACAERM C[C@H]1CN([C@H](C)C(=O)[O-])C(=O)N1C 259551543 573681706 /nfs/dbraw/zinc/68/17/06/573681706.db2.gz UAMNHXRAGLZLOM-NTSWFWBYSA-N -1 0 186.211 0.215 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1c1nnns1 259551652 573681736 /nfs/dbraw/zinc/68/17/36/573681736.db2.gz UBQSHGMSTJISHZ-PWNYCUMCSA-N -1 0 171.181 0.121 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CNc2ccccc21 259551537 573681745 /nfs/dbraw/zinc/68/17/45/573681745.db2.gz UGYKFDXBAGTNRV-CBAPKCEASA-N -1 0 193.202 0.641 10 0 ACAERM O=C([O-])/C=C/NCc1cccnn1 236444056 573681749 /nfs/dbraw/zinc/68/17/49/573681749.db2.gz AKBHZBRGEZCLPT-HWKANZROSA-N -1 0 179.179 0.165 10 0 ACAERM C[C@H]1CN([C@@H](C)C(=O)[O-])C(=O)N1C 259551551 573681894 /nfs/dbraw/zinc/68/18/94/573681894.db2.gz UAMNHXRAGLZLOM-WDSKDSINSA-N -1 0 186.211 0.215 10 0 ACAERM C[C@]1(CC(=O)[O-])CCNC(=O)C1 238469418 573682012 /nfs/dbraw/zinc/68/20/12/573682012.db2.gz POXRZWJIWUMNJP-QMMMGPOBSA-N -1 0 171.196 0.377 10 0 ACAERM CC(C)c1[n-]n(C)c(=O)c1N 85022118 573685371 /nfs/dbraw/zinc/68/53/71/573685371.db2.gz VEKDIAFNRYIKDZ-UHFFFAOYSA-N -1 0 155.201 0.419 10 0 ACAERM CN(C)C(=O)c1oncc1C(=O)[O-] 258091930 573685382 /nfs/dbraw/zinc/68/53/82/573685382.db2.gz JRNRADBIRCFBIZ-UHFFFAOYSA-N -1 0 184.151 0.075 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@@H]1C=CCC1 238470785 573685455 /nfs/dbraw/zinc/68/54/55/573685455.db2.gz XNHBCGCCHXDMSP-HTRCEHHLSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@H]1C=CCC1 238470224 573685703 /nfs/dbraw/zinc/68/57/03/573685703.db2.gz XNHBCGCCHXDMSP-POYBYMJQSA-N -1 0 156.181 0.788 10 0 ACAERM C/C(=C\C(=O)[O-])CSCCO 215614582 573685937 /nfs/dbraw/zinc/68/59/37/573685937.db2.gz UDFRSIKRYALDAZ-GQCTYLIASA-N -1 0 176.237 0.743 10 0 ACAERM Cc1ccc(S(=O)(=O)[O-])[nH]1 238470427 573686060 /nfs/dbraw/zinc/68/60/60/573686060.db2.gz BQVMWRLGWATLCL-UHFFFAOYSA-N -1 0 161.182 0.570 10 0 ACAERM O=C([O-])CC1(COCCO)CC1 83855017 573687411 /nfs/dbraw/zinc/68/74/11/573687411.db2.gz RKYJNGWETPEPQT-UHFFFAOYSA-N -1 0 174.196 0.250 10 0 ACAERM C[C@]1(CO)CCC(=O)[C@@H]1CC(=O)[O-] 238479119 573687501 /nfs/dbraw/zinc/68/75/01/573687501.db2.gz OUQCBPSIOJJZNV-IMTBSYHQSA-N -1 0 186.207 0.439 10 0 ACAERM Cc1cc(NC(=O)/C=C/C(=O)[O-])on1 83852884 573687641 /nfs/dbraw/zinc/68/76/41/573687641.db2.gz FZWWIOXVTYQIJP-NSCUHMNNSA-N -1 0 196.162 0.562 10 0 ACAERM Cc1ccc(N(C)C(=O)C(=O)[O-])o1 258882411 573687774 /nfs/dbraw/zinc/68/77/74/573687774.db2.gz SDOJGNSOHKMULF-UHFFFAOYSA-N -1 0 183.163 0.635 10 0 ACAERM CCc1cc(=O)n2[n-]cc(OC)c2n1 238304054 573687787 /nfs/dbraw/zinc/68/77/87/573687787.db2.gz XOQXZCICZXXFSC-UHFFFAOYSA-N -1 0 193.206 0.594 10 0 ACAERM C[C@@]1(C(=O)[O-])CCNCC1(F)F 238478918 573690537 /nfs/dbraw/zinc/69/05/37/573690537.db2.gz NUDSDYPIJYQINR-LURJTMIESA-N -1 0 179.166 0.706 10 0 ACAERM O=C([O-])c1[nH]c(=S)[nH]c1CCO 258094568 573690569 /nfs/dbraw/zinc/69/05/69/573690569.db2.gz KAHOJPXKRUJHGC-UHFFFAOYSA-N -1 0 188.208 0.305 10 0 ACAERM O=C([O-])[C@@H]1COCCN1C1CCC1 83877604 573690684 /nfs/dbraw/zinc/69/06/84/573690684.db2.gz ZZCXNFMZBUQNIT-QMMMGPOBSA-N -1 0 185.223 0.324 10 0 ACAERM COCc1cc(OC)c(C(=O)[O-])cn1 214951471 573690689 /nfs/dbraw/zinc/69/06/89/573690689.db2.gz USVAXTWSKLTPLH-UHFFFAOYSA-N -1 0 197.190 0.935 10 0 ACAERM CC[C@@]1(C(=O)OC)C[C@H]1C(=O)[O-] 238306160 573690696 /nfs/dbraw/zinc/69/06/96/573690696.db2.gz ITLAOINAPIACSD-YLWLKBPMSA-N -1 0 172.180 0.660 10 0 ACAERM O=C([O-])C1(c2cc[nH]c2)COC1 259162557 573690779 /nfs/dbraw/zinc/69/07/79/573690779.db2.gz IUBTWGXEIGRFIR-UHFFFAOYSA-N -1 0 167.164 0.367 10 0 ACAERM CC(C)CN1CC[C@H](CC(=O)[O-])C1=O 258085290 573690780 /nfs/dbraw/zinc/69/07/80/573690780.db2.gz MSOBXRMGYWBMLT-MRVPVSSYSA-N -1 0 199.250 0.966 10 0 ACAERM O=C([O-])[C@H]1COCCN1C1CCC1 83877602 573690899 /nfs/dbraw/zinc/69/08/99/573690899.db2.gz ZZCXNFMZBUQNIT-MRVPVSSYSA-N -1 0 185.223 0.324 10 0 ACAERM CCCN1C[C@@H]2[C@@H](C(=O)[O-])[C@@H]2C1=O 259162303 573690922 /nfs/dbraw/zinc/69/09/22/573690922.db2.gz HMQMMMABMOOUNO-RRKCRQDMSA-N -1 0 183.207 0.185 10 0 ACAERM C/C=C/CN1CCOC[C@H]1C(=O)[O-] 83875782 573691073 /nfs/dbraw/zinc/69/10/73/573691073.db2.gz VNZOUUKTTQGAMU-SGJFDWMWSA-N -1 0 185.223 0.348 10 0 ACAERM CC(C)c1cnc([C@H](N)C(=O)[O-])nc1 258085005 573691785 /nfs/dbraw/zinc/69/17/85/573691785.db2.gz MPEVBYQMHWANMW-ZETCQYMHSA-N -1 0 195.222 0.684 10 0 ACAERM C/C=C(/C)[C@@H](O)C(=O)[O-] 237978897 573691925 /nfs/dbraw/zinc/69/19/25/573691925.db2.gz HKSLKUNKMNGUMA-CLBPYYFESA-N -1 0 130.143 0.398 10 0 ACAERM CCc1c[nH]c([C@H](NC)C(=O)[O-])n1 259161954 573691986 /nfs/dbraw/zinc/69/19/86/573691986.db2.gz UNGRUERNHNLESY-LURJTMIESA-N -1 0 183.211 0.317 10 0 ACAERM CC(C)N1CCOC[C@H]1C(=O)[O-] 83875822 573692204 /nfs/dbraw/zinc/69/22/04/573692204.db2.gz QLHHJMGFSBISNE-ZETCQYMHSA-N -1 0 173.212 0.180 10 0 ACAERM Cc1ccnn2cc(CC(=O)[O-])nc12 238479881 573692276 /nfs/dbraw/zinc/69/22/76/573692276.db2.gz PDXFXRHRBAVIDP-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM CC(C)C[C@H]1COC(C(=O)[O-])=N1 258414612 573692303 /nfs/dbraw/zinc/69/23/03/573692303.db2.gz ZVGQFNUQKQSZDN-LURJTMIESA-N -1 0 171.196 0.914 10 0 ACAERM CCc1ccnc([C@@H](NC)C(=O)[O-])n1 259170631 573693634 /nfs/dbraw/zinc/69/36/34/573693634.db2.gz UBVSQRCLLJTBOQ-SSDOTTSWSA-N -1 0 195.222 0.384 10 0 ACAERM Cc1ccoc1[C@H](O)C(=O)[O-] 238481444 573693645 /nfs/dbraw/zinc/69/36/45/573693645.db2.gz BIZJLWYQPPGOFH-YFKPBYRVSA-N -1 0 156.137 0.706 10 0 ACAERM O=C([O-])c1ccc([C@]2(O)CCOC2)o1 236471453 573693672 /nfs/dbraw/zinc/69/36/72/573693672.db2.gz XXWJCSFAIDERGK-VIFPVBQESA-N -1 0 198.174 0.586 10 0 ACAERM O=C([O-])/C=C/NC1(CO)CCC1 236481845 573693682 /nfs/dbraw/zinc/69/36/82/573693682.db2.gz ISDYIBBICKEAMV-GORDUTHDSA-N -1 0 171.196 0.089 10 0 ACAERM O=C([O-])c1ccc([C@@]2(O)CCOC2)o1 236471370 573693068 /nfs/dbraw/zinc/69/30/68/573693068.db2.gz XXWJCSFAIDERGK-SECBINFHSA-N -1 0 198.174 0.586 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCOC1=O 238481442 573693358 /nfs/dbraw/zinc/69/33/58/573693358.db2.gz ORGMIEWLVKYUJL-UHNVWZDZSA-N -1 0 158.153 0.270 10 0 ACAERM Cc1cc(O)cc2c1C(=O)[C@@](C)(O)O2 238480797 573693520 /nfs/dbraw/zinc/69/35/20/573693520.db2.gz ZNVGYHOBTCWGTO-JTQLQIEISA-N -1 0 194.186 0.984 10 0 ACAERM Cc1ccoc1[C@@H](O)C(=O)[O-] 238481235 573693578 /nfs/dbraw/zinc/69/35/78/573693578.db2.gz BIZJLWYQPPGOFH-RXMQYKEDSA-N -1 0 156.137 0.706 10 0 ACAERM O=C([O-])C1=NO[C@H]2OCCC[C@H]12 258086590 573695067 /nfs/dbraw/zinc/69/50/67/573695067.db2.gz WKDGXAIDYPJDMA-CLZZGJSISA-N -1 0 171.152 0.210 10 0 ACAERM Cc1cc(N(C)CCC(=O)[O-])no1 71719828 573694479 /nfs/dbraw/zinc/69/44/79/573694479.db2.gz JODCYFDTGGHZNM-UHFFFAOYSA-N -1 0 184.195 0.894 10 0 ACAERM Cc1cc(O)cc2c1NC(=O)C2=O 238480933 573694550 /nfs/dbraw/zinc/69/45/50/573694550.db2.gz HDKUDASBVPSNGE-UHFFFAOYSA-N -1 0 177.159 0.835 10 0 ACAERM Cc1ccc([C@@H](O)[C@@H](O)C(=O)[O-])cc1 238481854 573694717 /nfs/dbraw/zinc/69/47/17/573694717.db2.gz JLMFNGHAGWIJMM-RKDXNWHRSA-N -1 0 196.202 0.474 10 0 ACAERM C/C(=C/C(=O)[O-])C[N@@H+]1CCO[C@H](C)C1 215639529 573694734 /nfs/dbraw/zinc/69/47/34/573694734.db2.gz WYLQDHOZRPJRIZ-BZJXQOFCSA-N -1 0 199.250 0.738 10 0 ACAERM C[C@]1(C(=O)[O-])C(=O)N2CCCC[C@H]21 238481095 573694985 /nfs/dbraw/zinc/69/49/85/573694985.db2.gz VVXZMMWEEQPODV-IMTBSYHQSA-N -1 0 183.207 0.472 10 0 ACAERM C[C@@]1(C(=O)[O-])C[C@H]2C[C@@H]1C[C@@H]2O 238480968 573696856 /nfs/dbraw/zinc/69/68/56/573696856.db2.gz NQAOMCDFHKKVHU-JAGXHNFQSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])c1cc(C[C@@H]2CCOC2)on1 258415173 573696135 /nfs/dbraw/zinc/69/61/35/573696135.db2.gz DKVQRAQBEVCSKO-LURJTMIESA-N -1 0 197.190 0.952 10 0 ACAERM O=C([O-])C1=NO[C@@H]2OCCC[C@@H]12 258086593 573696176 /nfs/dbraw/zinc/69/61/76/573696176.db2.gz WKDGXAIDYPJDMA-FFWSUHOLSA-N -1 0 171.152 0.210 10 0 ACAERM O=C([O-])CC[C@H]1COC=N1 258086729 573696872 /nfs/dbraw/zinc/69/68/72/573696872.db2.gz IHAZNXAIKSIIRG-YFKPBYRVSA-N -1 0 143.142 0.278 10 0 ACAERM C[C@@]1(C(=O)[O-])[C@@H](O)[C@H]2CC[C@@H]1C2 238481936 573696345 /nfs/dbraw/zinc/69/63/45/573696345.db2.gz HYOGIFMXVSHMOY-XQXXSGGOSA-N -1 0 170.208 0.868 10 0 ACAERM C[C@]1(C(=O)[O-])C(=O)N[C@@H]2CCCC[C@@H]21 238481581 573696422 /nfs/dbraw/zinc/69/64/22/573696422.db2.gz KMGUMPBPYYIFLQ-NYNCVSEMSA-N -1 0 197.234 0.766 10 0 ACAERM S=c1[n-]nnn1CCC1CC1 83911863 573696468 /nfs/dbraw/zinc/69/64/68/573696468.db2.gz UEOQNDOEGMDZRJ-UHFFFAOYSA-N -1 0 170.241 0.762 10 0 ACAERM C[C@@]1(C(=O)[O-])O[C@H]1C1=CCCCO1 238481696 573696679 /nfs/dbraw/zinc/69/66/79/573696679.db2.gz MZHNGRWANUMQPD-IONNQARKSA-N -1 0 184.191 0.923 10 0 ACAERM CC1(C)CCN(C(=O)CC(=O)[O-])C1 83928722 573702389 /nfs/dbraw/zinc/70/23/89/573702389.db2.gz DZRVQGVPZOOZFY-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM CCC(=O)Nc1nc(C(=O)[O-])co1 108255703 573702611 /nfs/dbraw/zinc/70/26/11/573702611.db2.gz QTODBWCBDZZSQD-UHFFFAOYSA-N -1 0 184.151 0.721 10 0 ACAERM CCC(=O)Nc1nc(CC(=O)[O-])co1 108255788 573702754 /nfs/dbraw/zinc/70/27/54/573702754.db2.gz BFSHPBOAWHMTCT-UHFFFAOYSA-N -1 0 198.178 0.650 10 0 ACAERM C[C@H](Cc1cccn(C)c1=O)C(=O)[O-] 257849026 573702869 /nfs/dbraw/zinc/70/28/69/573702869.db2.gz OKFZURHNWSZXQF-SSDOTTSWSA-N -1 0 195.218 0.649 10 0 ACAERM CC(C)OC(=O)COCC(=O)[O-] 108234333 573702930 /nfs/dbraw/zinc/70/29/30/573702930.db2.gz MEPXNUZIXVIZBV-UHFFFAOYSA-N -1 0 176.168 0.039 10 0 ACAERM CNC(=O)Cn1ccc(C(=O)[O-])c1C 108236118 573702950 /nfs/dbraw/zinc/70/29/50/573702950.db2.gz LDFXLOAKBSNVMI-UHFFFAOYSA-N -1 0 196.206 0.241 10 0 ACAERM C[C@@H](Cc1cccn(C)c1=O)C(=O)[O-] 257849027 573703621 /nfs/dbraw/zinc/70/36/21/573703621.db2.gz OKFZURHNWSZXQF-ZETCQYMHSA-N -1 0 195.218 0.649 10 0 ACAERM O=C([O-])CN1NCCc2ccccc21 258099875 573703652 /nfs/dbraw/zinc/70/36/52/573703652.db2.gz XTQAUBYSSUYLRW-UHFFFAOYSA-N -1 0 192.218 0.638 10 0 ACAERM CCCN1C[C@@](C)(C(=O)[O-])OC1=O 258088464 573703669 /nfs/dbraw/zinc/70/36/69/573703669.db2.gz UJUJAWCGEIPJCP-QMMMGPOBSA-N -1 0 187.195 0.692 10 0 ACAERM CCc1nc(CC(=O)[O-])c(C)n1C 108249884 573703673 /nfs/dbraw/zinc/70/36/73/573703673.db2.gz UOPPHNTYCZDNIF-UHFFFAOYSA-N -1 0 182.223 0.918 10 0 ACAERM O=C([O-])CCN1OC2(CCC2)CC1=O 257849356 573703685 /nfs/dbraw/zinc/70/36/85/573703685.db2.gz MGBZNXGSVPXKKC-UHFFFAOYSA-N -1 0 199.206 0.548 10 0 ACAERM O=C([O-])CN1CCc2cc(O)ccc21 108241824 573703689 /nfs/dbraw/zinc/70/36/89/573703689.db2.gz KGQCROAJFIHABF-UHFFFAOYSA-N -1 0 193.202 0.839 10 0 ACAERM CN(C)NCc1[nH]ccc1C(=O)[O-] 393553027 573703694 /nfs/dbraw/zinc/70/36/94/573703694.db2.gz JOKHUPPVJKCMCQ-UHFFFAOYSA-N -1 0 183.211 0.279 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](c2ccncc2)O1 257849183 573703728 /nfs/dbraw/zinc/70/37/28/573703728.db2.gz AWNXKTAIRZWFHX-VXNVDRBHSA-N -1 0 195.174 0.580 10 0 ACAERM O=C([O-])C[C@H](O)Cc1cccc(O)c1 257849868 573703854 /nfs/dbraw/zinc/70/38/54/573703854.db2.gz OPCKUGZCLGJKSN-SECBINFHSA-N -1 0 196.202 0.770 10 0 ACAERM CC(=O)CCOCC(=O)[O-] 108234440 573704083 /nfs/dbraw/zinc/70/40/83/573704083.db2.gz JVXXMLGVFPTQCU-UHFFFAOYSA-N -1 0 146.142 0.067 10 0 ACAERM O=C([O-])[C@@H]1Cc2cc[nH]c2C1 108264000 573704087 /nfs/dbraw/zinc/70/40/87/573704087.db2.gz BUZLSOMMLFDNIF-ZCFIWIBFSA-N -1 0 151.165 0.814 10 0 ACAERM O=C([O-])C[C@@H](O)Cc1cccc(O)c1 257849870 573704177 /nfs/dbraw/zinc/70/41/77/573704177.db2.gz OPCKUGZCLGJKSN-VIFPVBQESA-N -1 0 196.202 0.770 10 0 ACAERM Cc1nc(N)oc1C(=O)[O-] 108253584 573704199 /nfs/dbraw/zinc/70/41/99/573704199.db2.gz MMXUFAYDWABUCA-UHFFFAOYSA-N -1 0 142.114 0.263 10 0 ACAERM O=c1c(CO)c[n-]n1C1CC1 257849912 573704251 /nfs/dbraw/zinc/70/42/51/573704251.db2.gz AYHNCNQFTHIIQP-UHFFFAOYSA-N -1 0 154.169 0.416 10 0 ACAERM Cc1ccc([C@@](C)(O)C(=O)[O-])cn1 238484142 573704333 /nfs/dbraw/zinc/70/43/33/573704333.db2.gz OJVJOOLBTBVIRY-SECBINFHSA-N -1 0 181.191 0.682 10 0 ACAERM O=S(=O)([O-])[C@H](O)C1CCCC1 236531158 573705935 /nfs/dbraw/zinc/70/59/35/573705935.db2.gz PWBHRDXJHLDADG-LURJTMIESA-N -1 0 180.225 0.383 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCCCC[C@H]1O 236541090 573705971 /nfs/dbraw/zinc/70/59/71/573705971.db2.gz SFVJAKARVXOUFU-VRIGTBSNSA-N -1 0 199.250 0.868 10 0 ACAERM C[C@@H]1C[C@@](NC=O)(C(=O)[O-])CS1 86937500 573706148 /nfs/dbraw/zinc/70/61/48/573706148.db2.gz FCVKDBMKGXJRNG-VDTYLAMSSA-N -1 0 189.236 0.081 10 0 ACAERM CC(=O)Nc1nc(CC(=O)[O-])co1 108255786 573706150 /nfs/dbraw/zinc/70/61/50/573706150.db2.gz BPKLZJDGJDFBPJ-UHFFFAOYSA-N -1 0 184.151 0.260 10 0 ACAERM C[C@H]([NH3+])c1c(C(=O)[O-])cnn1C 75845330 573706318 /nfs/dbraw/zinc/70/63/18/573706318.db2.gz FQPFIPMVXWVGJW-BYPYZUCNSA-N -1 0 169.184 0.138 10 0 ACAERM O=C([O-])CO[C@@H]1CCCO1 108263944 573706358 /nfs/dbraw/zinc/70/63/58/573706358.db2.gz BPERDAWJJXGQRY-ZCFIWIBFSA-N -1 0 146.142 0.224 10 0 ACAERM O=Cc1ccc(NCC(=O)[O-])cc1 108256824 573706432 /nfs/dbraw/zinc/70/64/32/573706432.db2.gz ZPTCUHGUXYTJJK-UHFFFAOYSA-N -1 0 179.175 0.996 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](c2ccncc2)O1 257849182 573706458 /nfs/dbraw/zinc/70/64/58/573706458.db2.gz AWNXKTAIRZWFHX-IONNQARKSA-N -1 0 195.174 0.580 10 0 ACAERM Cc1cc(CO)[nH]c(=O)c1C(=O)[O-] 238490584 573711326 /nfs/dbraw/zinc/71/13/26/573711326.db2.gz QAAKIDHULQBDLU-UHFFFAOYSA-N -1 0 183.163 0.286 10 0 ACAERM C[C@]1(O)CC[C@@](C)(C(=O)[O-])[C@@]1(C)O 238490535 573711340 /nfs/dbraw/zinc/71/13/40/573711340.db2.gz RICSSRBJUJFHSU-XHNCKOQMSA-N -1 0 188.223 0.373 10 0 ACAERM Cc1coc2c(C(=O)[O-])ncn12 108264927 573710743 /nfs/dbraw/zinc/71/07/43/573710743.db2.gz UTJFDBUIQIZMTC-UHFFFAOYSA-N -1 0 166.136 0.934 10 0 ACAERM O=C([O-])CN1CCC(=O)N1C1CCC1 257850857 573710755 /nfs/dbraw/zinc/71/07/55/573710755.db2.gz MOSZXNWIVJHXBH-UHFFFAOYSA-N -1 0 198.222 0.073 10 0 ACAERM CC(C)c1[nH]c(C(=O)[O-])nc1N 108265296 573710846 /nfs/dbraw/zinc/71/08/46/573710846.db2.gz PTNVRCTVFVXSOD-UHFFFAOYSA-N -1 0 169.184 0.814 10 0 ACAERM CC[C@@H]1COC(C(=O)[O-])=N1 258096018 573710970 /nfs/dbraw/zinc/71/09/70/573710970.db2.gz IWYDTQCAPTZGIJ-SCSAIBSYSA-N -1 0 143.142 0.278 10 0 ACAERM C[C@@H]1C[C@@](O)(C(=O)[O-])CS1 86940596 573710982 /nfs/dbraw/zinc/71/09/82/573710982.db2.gz SUHCGTKRINZMAF-XINAWCOVSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])c1c[nH]c2nc(=O)oc-2c1 108266445 573710983 /nfs/dbraw/zinc/71/09/83/573710983.db2.gz HZZYDCLFSMKYNL-UHFFFAOYSA-N -1 0 180.119 0.214 10 0 ACAERM Cc1cnc(=O)[nH]c1C(=O)[O-] 108264224 573711002 /nfs/dbraw/zinc/71/10/02/573711002.db2.gz ATILWHYSBCMDPY-UHFFFAOYSA-N -1 0 154.125 0.189 10 0 ACAERM C[C@]1(O)CC[C@H](CC(=O)[O-])C(=O)O1 238490870 573711006 /nfs/dbraw/zinc/71/10/06/573711006.db2.gz OOSVXUZYORRURJ-SVGQVSJJSA-N -1 0 188.179 0.123 10 0 ACAERM Cn1ncc2[nH]cc(C(=O)[O-])c21 108264786 573711086 /nfs/dbraw/zinc/71/10/86/573711086.db2.gz LMSGMJNWTZRBFG-UHFFFAOYSA-N -1 0 165.152 0.600 10 0 ACAERM Cc1nc(C(=O)[O-])c2cccnn12 108266033 573711104 /nfs/dbraw/zinc/71/11/04/573711104.db2.gz UJYNBXPMOBVLSI-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM C[C@@H]1C[C@@](OCCO)(C(=O)[O-])[C@@H]1C 393554180 573711118 /nfs/dbraw/zinc/71/11/18/573711118.db2.gz ITGPJIHDDKFTHS-BHNWBGBOSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@]1(C2CC2)CC(=O)N(CC(=O)[O-])O1 257850123 573711177 /nfs/dbraw/zinc/71/11/77/573711177.db2.gz MMVYYCCGTLPYGI-SECBINFHSA-N -1 0 199.206 0.404 10 0 ACAERM O=C([O-])c1c[nH]c2cnoc12 108264081 573711201 /nfs/dbraw/zinc/71/12/01/573711201.db2.gz OEZQCDCVVKMHSY-UHFFFAOYSA-N -1 0 152.109 0.854 10 0 ACAERM O=C([O-])[C@H]1CN(c2ccco2)C(=O)O1 258095558 573711241 /nfs/dbraw/zinc/71/12/41/573711241.db2.gz IUCFVSGSSOZXLP-RXMQYKEDSA-N -1 0 197.146 0.689 10 0 ACAERM COc1nnc(C(=O)[O-])s1 108264564 573711256 /nfs/dbraw/zinc/71/12/56/573711256.db2.gz KHQMMYJIYQTFJI-UHFFFAOYSA-N -1 0 160.154 0.245 10 0 ACAERM O=C([O-])c1n[nH]c(C2CCOCC2)n1 258095514 573711288 /nfs/dbraw/zinc/71/12/88/573711288.db2.gz NMPQGDOZSBYFRL-UHFFFAOYSA-N -1 0 197.194 0.397 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1ccc(N)c(F)c1 75866574 573713938 /nfs/dbraw/zinc/71/39/38/573713938.db2.gz LWNPQMAVBSFXMM-VIFPVBQESA-N -1 0 199.181 0.700 10 0 ACAERM CC(C)n1nccc1[C@](C)(O)C(=O)[O-] 75867342 573713946 /nfs/dbraw/zinc/71/39/46/573713946.db2.gz QNMZHGTWJVHTNC-VIFPVBQESA-N -1 0 198.222 0.756 10 0 ACAERM COc1nccn2cc(C(=O)[O-])nc12 108268907 573714002 /nfs/dbraw/zinc/71/40/02/573714002.db2.gz MORAKZGGIMTSFO-UHFFFAOYSA-N -1 0 193.162 0.436 10 0 ACAERM C[C@H]1[C@H](C)C[C@]1(OCCO)C(=O)[O-] 393554181 573713309 /nfs/dbraw/zinc/71/33/09/573713309.db2.gz ITGPJIHDDKFTHS-BKPPORCPSA-N -1 0 188.223 0.495 10 0 ACAERM Cc1n[nH]c(C)c1[C@@](C)(O)C(=O)[O-] 75866551 573713320 /nfs/dbraw/zinc/71/33/20/573713320.db2.gz XELNGUPSYWCCAM-MRVPVSSYSA-N -1 0 184.195 0.319 10 0 ACAERM C[C@H]1NC(=O)N2CCCC2=C1C(=O)[O-] 238492314 573713330 /nfs/dbraw/zinc/71/33/30/573713330.db2.gz NVFWQDZUHSJJPX-RXMQYKEDSA-N -1 0 196.206 0.533 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cccnc1F 75866798 573713353 /nfs/dbraw/zinc/71/33/53/573713353.db2.gz XFNWUUPTRXTFMZ-QMMMGPOBSA-N -1 0 185.154 0.513 10 0 ACAERM COc1nc(C)nc(OC)c1C(=O)[O-] 108270254 573713358 /nfs/dbraw/zinc/71/33/58/573713358.db2.gz AFQFJWNDAJKLGL-UHFFFAOYSA-N -1 0 198.178 0.500 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1nccn1C1CC1 75866815 573713410 /nfs/dbraw/zinc/71/34/10/573713410.db2.gz NROIQZWIOUKMLK-VIFPVBQESA-N -1 0 196.206 0.510 10 0 ACAERM COCC[C@@H](C)[S@](=O)CC(=O)[O-] 130875885 573713444 /nfs/dbraw/zinc/71/34/44/573713444.db2.gz IZOCHFMYBMXAAX-INWYIAFRSA-N -1 0 194.252 0.245 10 0 ACAERM O=C([O-])Cc1nc([C@@H]2CCOC2)co1 258101509 573713475 /nfs/dbraw/zinc/71/34/75/573713475.db2.gz NVYRZWXAOVNKCT-ZCFIWIBFSA-N -1 0 197.190 0.806 10 0 ACAERM C[C@](O)(C(=O)[O-])c1ccc(N)c(F)c1 75866573 573713574 /nfs/dbraw/zinc/71/35/74/573713574.db2.gz LWNPQMAVBSFXMM-SECBINFHSA-N -1 0 199.181 0.700 10 0 ACAERM C[C@H]1SCCC[C@]1(O)C(=O)[O-] 86968944 573713579 /nfs/dbraw/zinc/71/35/79/573713579.db2.gz BFMOFKBJGBSIOX-IYSWYEEDSA-N -1 0 176.237 0.718 10 0 ACAERM Cc1coc(C(=O)C(=O)[O-])n1 75866321 573713630 /nfs/dbraw/zinc/71/36/30/573713630.db2.gz QRSRINTZIITOCK-UHFFFAOYSA-N -1 0 155.109 0.250 10 0 ACAERM Cc1nc(C(=O)C(=O)[O-])oc1C 75866323 573713700 /nfs/dbraw/zinc/71/37/00/573713700.db2.gz WAQVCUIBIJEZFB-UHFFFAOYSA-N -1 0 169.136 0.559 10 0 ACAERM Cc1nnc(C(=O)C(=O)[O-])n1C1CC1 75866257 573713910 /nfs/dbraw/zinc/71/39/10/573713910.db2.gz LDESSRFYGAWFMN-UHFFFAOYSA-N -1 0 195.178 0.189 10 0 ACAERM O=S(=O)([O-])[C@@]1(O)CCCSC1 236574456 573719522 /nfs/dbraw/zinc/71/95/22/573719522.db2.gz QPDMSAKTNAMXOO-YFKPBYRVSA-N -1 0 198.265 0.090 10 0 ACAERM Cc1n[nH]cc1-c1cc(C(=O)[O-])n[nH]1 75879622 573719530 /nfs/dbraw/zinc/71/95/30/573719530.db2.gz LHJRHKRBHNKKMS-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM C[C@H]1OC=C(C(=O)[O-])[C@@H]2CC(=O)C[C@H]12 238494976 573718818 /nfs/dbraw/zinc/71/88/18/573718818.db2.gz LSVVTVPZKKMLOP-LPBLVHEISA-N -1 0 196.202 0.969 10 0 ACAERM Cc1cc2c(c(C)n1)C(=O)NC2=O 238494174 573719057 /nfs/dbraw/zinc/71/90/57/573719057.db2.gz PVAPCUYNHQXNKG-UHFFFAOYSA-N -1 0 176.175 0.582 10 0 ACAERM O=C([O-])[C@@]1(F)CCSC1 108282020 573719143 /nfs/dbraw/zinc/71/91/43/573719143.db2.gz KEBYUSZTPYOCKX-RXMQYKEDSA-N -1 0 150.174 0.916 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCC[C@@H]1O 236565144 573719214 /nfs/dbraw/zinc/71/92/14/573719214.db2.gz RHXSJBYJEUSOHM-VEVSIANRSA-N -1 0 185.223 0.335 10 0 ACAERM O=C([O-])/C=C1/CCC(=O)N(P)C1 83965762 573719257 /nfs/dbraw/zinc/71/92/57/573719257.db2.gz FOAJRCRHWNYTJP-HYXAFXHYSA-N -1 0 187.135 0.410 10 0 ACAERM C[C@]([NH3+])(CC(=O)[O-])[P@@](C)(=O)[O-] 238494098 573720789 /nfs/dbraw/zinc/72/07/89/573720789.db2.gz GMRVBJYWVCUASX-RXMQYKEDSA-N -1 0 181.128 0.036 10 0 ACAERM O=c1[n-]c(CCC(F)(F)F)n[nH]1 86981142 573721082 /nfs/dbraw/zinc/72/10/82/573721082.db2.gz MUXGGKHMLVMRQB-UHFFFAOYSA-N -1 0 181.117 0.593 10 0 ACAERM Cn1nc(Cl)c(C(=O)[O-])n1 258512621 573723393 /nfs/dbraw/zinc/72/33/93/573723393.db2.gz LLZXHMUOPXSTDU-UHFFFAOYSA-N -1 0 161.548 0.167 10 0 ACAERM O=Cc1cnn2cc(C(=O)[O-])cnc12 257857662 573723527 /nfs/dbraw/zinc/72/35/27/573723527.db2.gz QGCSYKPJZVRUBT-UHFFFAOYSA-N -1 0 191.146 0.240 10 0 ACAERM O=Cc1cnc2ccc(O)cn12 258512615 573723647 /nfs/dbraw/zinc/72/36/47/573723647.db2.gz LLSZKNPDOHRPLU-UHFFFAOYSA-N -1 0 162.148 0.852 10 0 ACAERM Cn1ncnc1CC1(C(=O)[O-])CCC1 83972508 573723728 /nfs/dbraw/zinc/72/37/28/573723728.db2.gz QEGMCCQOVJJXJN-UHFFFAOYSA-N -1 0 195.222 0.613 10 0 ACAERM Nc1ccc(F)cc1[C@@H](O)CC(=O)[O-] 257851455 573723833 /nfs/dbraw/zinc/72/38/33/573723833.db2.gz MTHAGFDNZSYQSF-QMMMGPOBSA-N -1 0 199.181 0.916 10 0 ACAERM NN=c1[n-]c(CCC(F)(F)F)no1 86980907 573724069 /nfs/dbraw/zinc/72/40/69/573724069.db2.gz LVOIBCGLJFSXRL-UHFFFAOYSA-N -1 0 196.132 0.850 10 0 ACAERM Cc1cc(=O)n(-c2ccnc(N)n2)[n-]1 238495623 573724086 /nfs/dbraw/zinc/72/40/86/573724086.db2.gz OFFSPAHATCHBRD-UHFFFAOYSA-N -1 0 191.194 0.259 10 0 ACAERM O=C([O-])[C@H]1NCc2sccc2[C@H]1O 142985084 573724894 /nfs/dbraw/zinc/72/48/94/573724894.db2.gz UXRSSURLNXLHQP-NKWVEPMBSA-N -1 0 199.231 0.338 10 0 ACAERM C[C@@]1(Cl)C(=O)O[C@@]1(C)C(=O)[O-] 238495977 573724912 /nfs/dbraw/zinc/72/49/12/573724912.db2.gz AMHBNHBXAVOAML-RITPCOANSA-N -1 0 178.571 0.384 10 0 ACAERM CC1(C)CSC[C@](O)(C(=O)[O-])C1 86978364 573724946 /nfs/dbraw/zinc/72/49/46/573724946.db2.gz ONAIWJILEPPESY-QMMMGPOBSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])[C@@H]1NCc2sccc2[C@@H]1O 142984424 573724981 /nfs/dbraw/zinc/72/49/81/573724981.db2.gz UXRSSURLNXLHQP-RQJHMYQMSA-N -1 0 199.231 0.338 10 0 ACAERM Nc1onc(C(=O)[O-])c1C(F)(F)F 257857711 573725030 /nfs/dbraw/zinc/72/50/30/573725030.db2.gz QHADHJWHJSUUHS-UHFFFAOYSA-N -1 0 196.084 0.974 10 0 ACAERM O=C([O-])c1ccc(C2=NCCO2)nc1 143021578 573725275 /nfs/dbraw/zinc/72/52/75/573725275.db2.gz BTBRQXAXXHBMIA-UHFFFAOYSA-N -1 0 192.174 0.557 10 0 ACAERM C[C@H]1OCC=C(/C=C/C(=O)[O-])O1 238496251 573725303 /nfs/dbraw/zinc/72/53/03/573725303.db2.gz JRSXIICXWYCYJD-SZKDQXIBSA-N -1 0 170.164 0.904 10 0 ACAERM C[C@H](Cc1nnc[nH]1)C(=O)[O-] 108283023 573725399 /nfs/dbraw/zinc/72/53/99/573725399.db2.gz MXEDUSACGWBCGE-SCSAIBSYSA-N -1 0 155.157 0.068 10 0 ACAERM O=C([O-])CNc1cc(C(=O)[O-])cc[nH+]1 142934655 573725414 /nfs/dbraw/zinc/72/54/14/573725414.db2.gz DRXXUXHCPHHADL-UHFFFAOYSA-N -1 0 196.162 0.276 10 0 ACAERM O=C([O-])[C@@H]1NCc2sccc2[C@H]1O 142984665 573725473 /nfs/dbraw/zinc/72/54/73/573725473.db2.gz UXRSSURLNXLHQP-RNFRBKRXSA-N -1 0 199.231 0.338 10 0 ACAERM Cn1ncnc1CC(C)(C)C(=O)[O-] 83972465 573725476 /nfs/dbraw/zinc/72/54/76/573725476.db2.gz ZDKCMCLIUJYUNM-UHFFFAOYSA-N -1 0 183.211 0.468 10 0 ACAERM C[C@H](CC(=O)[O-])n1nccn1 108283055 573725500 /nfs/dbraw/zinc/72/55/00/573725500.db2.gz LCMDQHGFJXFQQS-RXMQYKEDSA-N -1 0 155.157 0.314 10 0 ACAERM C[C@@]1(CCC(=O)[O-])OCCCC1=O 238488209 573728466 /nfs/dbraw/zinc/72/84/66/573728466.db2.gz NWSOJNFINWYUJV-VIFPVBQESA-N -1 0 186.207 0.989 10 0 ACAERM O=C([O-])c1cc2c(nn1)OCC2 108285742 573728479 /nfs/dbraw/zinc/72/84/79/573728479.db2.gz SVAFDJPOLGTDIK-UHFFFAOYSA-N -1 0 166.136 0.110 10 0 ACAERM O=C([O-])c1cc(O)cc2c1OCCO2 258108761 573727769 /nfs/dbraw/zinc/72/77/69/573727769.db2.gz PMHJZOSXVKFFDT-UHFFFAOYSA-N -1 0 196.158 0.862 10 0 ACAERM CCOC(=O)c1nc2cnc[n-]c-2n1 124977296 573727921 /nfs/dbraw/zinc/72/79/21/573727921.db2.gz ABKVZJHUDPOTES-UHFFFAOYSA-N -1 0 192.178 0.530 10 0 ACAERM O=c1nc([C@H]2CSCCO2)[n-]o1 86989742 573727932 /nfs/dbraw/zinc/72/79/32/573727932.db2.gz BRAUPOWAWVORGJ-SCSAIBSYSA-N -1 0 188.208 0.580 10 0 ACAERM Cc1cc2c([nH]1)C[NH2+][C@@H]2C(=O)[O-] 238487390 573728113 /nfs/dbraw/zinc/72/81/13/573728113.db2.gz HVALIEHHDKDUDX-ZETCQYMHSA-N -1 0 166.180 0.552 10 0 ACAERM C[C@@H]1CN(CCCC(=O)[O-])C(=O)N1 259563611 573728221 /nfs/dbraw/zinc/72/82/21/573728221.db2.gz UPJUWCFTOZAPQE-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM Nc1n[nH]c2c1[C@@H](C(=O)[O-])CC2 108286411 573728296 /nfs/dbraw/zinc/72/82/96/573728296.db2.gz VYZCECZMJFRSQR-VKHMYHEASA-N -1 0 167.168 0.106 10 0 ACAERM Cc1cc(=O)n(C)cc1C(=O)[O-] 143067949 573728324 /nfs/dbraw/zinc/72/83/24/573728324.db2.gz KAIOLZNVKPHFEA-UHFFFAOYSA-N -1 0 167.164 0.392 10 0 ACAERM COc1ncc(N)cc1C(=O)[O-] 108286941 573728374 /nfs/dbraw/zinc/72/83/74/573728374.db2.gz NDXWDDWOMFIOMZ-UHFFFAOYSA-N -1 0 168.152 0.371 10 0 ACAERM Cc1c(C(=O)[O-])cnn1C[C@H](C)O 75896455 573730417 /nfs/dbraw/zinc/73/04/17/573730417.db2.gz BDBNXBRNURUVOS-YFKPBYRVSA-N -1 0 184.195 0.271 10 0 ACAERM O=C([O-])c1cn(Cc2ccc[nH]2)nn1 83982382 573730553 /nfs/dbraw/zinc/73/05/53/573730553.db2.gz WXGGJLXASIJOEU-UHFFFAOYSA-N -1 0 192.178 0.353 10 0 ACAERM C[C@@H](Cc1ccc(=O)n(C)c1)C(=O)[O-] 257851920 573730558 /nfs/dbraw/zinc/73/05/58/573730558.db2.gz PEZLOBFAWJVTFB-ZETCQYMHSA-N -1 0 195.218 0.649 10 0 ACAERM O=C([O-])c1ccnc2nccn12 108285050 573730742 /nfs/dbraw/zinc/73/07/42/573730742.db2.gz WZBGDWWLLLZFBQ-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM C[C@@]1(O)C=C(C(=O)[O-])CCC1 238487533 573730803 /nfs/dbraw/zinc/73/08/03/573730803.db2.gz LJDRCSYZQQDTKD-QMMMGPOBSA-N -1 0 156.181 0.932 10 0 ACAERM CCn1cc(CN(C)C)nc1C(=O)[O-] 258110602 573730875 /nfs/dbraw/zinc/73/08/75/573730875.db2.gz IZQGTWGDQYCZRM-UHFFFAOYSA-N -1 0 197.238 0.663 10 0 ACAERM O=c1nc([C@@H]2CSCCO2)[n-]o1 86989745 573730930 /nfs/dbraw/zinc/73/09/30/573730930.db2.gz BRAUPOWAWVORGJ-BYPYZUCNSA-N -1 0 188.208 0.580 10 0 ACAERM Cc1nc[nH]c(=O)c1CCCC(=O)[O-] 257852654 573730942 /nfs/dbraw/zinc/73/09/42/573730942.db2.gz PIVYDFNFNVXFQC-UHFFFAOYSA-N -1 0 196.206 0.898 10 0 ACAERM Nc1n[nH]c2c1[C@H](C(=O)[O-])CC2 108286414 573730948 /nfs/dbraw/zinc/73/09/48/573730948.db2.gz VYZCECZMJFRSQR-GSVOUGTGSA-N -1 0 167.168 0.106 10 0 ACAERM C[C@H](Cc1ccc(=O)n(C)c1)C(=O)[O-] 257851919 573730992 /nfs/dbraw/zinc/73/09/92/573730992.db2.gz PEZLOBFAWJVTFB-SSDOTTSWSA-N -1 0 195.218 0.649 10 0 ACAERM CCc1cc(N)c(C(=O)[O-])nc1OC 257851823 573731023 /nfs/dbraw/zinc/73/10/23/573731023.db2.gz PALJCHBSDFXZMZ-UHFFFAOYSA-N -1 0 196.206 0.933 10 0 ACAERM C[C@]1(O)CCCO[C@@H]1CC(=O)[O-] 238488427 573731076 /nfs/dbraw/zinc/73/10/76/573731076.db2.gz HCTGRKHMCLPZEZ-SVRRBLITSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])C(=O)O[C@@H]1C 238489832 573735696 /nfs/dbraw/zinc/73/56/96/573735696.db2.gz RWDRYZXHQHEJIV-WDCZJNDASA-N -1 0 158.153 0.269 10 0 ACAERM C[C@@H]1[C@@H](C)OC(=O)[C@H]1C(=O)[O-] 238488690 573735051 /nfs/dbraw/zinc/73/50/51/573735051.db2.gz RWDRYZXHQHEJIV-UOWFLXDJSA-N -1 0 158.153 0.269 10 0 ACAERM CC(C)c1[nH]c(=O)[nH]c1C(=O)[O-] 108288565 573735068 /nfs/dbraw/zinc/73/50/68/573735068.db2.gz HQVPPHMUZFMFFQ-UHFFFAOYSA-N -1 0 170.168 0.525 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1COCCO1 144724550 573735088 /nfs/dbraw/zinc/73/50/88/573735088.db2.gz FEFJDPWOFVTTPX-BQBZGAKWSA-N -1 0 174.196 0.513 10 0 ACAERM CCC[C@@H]1[C@H](C(=O)[O-])CC(=O)N1C 258895303 573735123 /nfs/dbraw/zinc/73/51/23/573735123.db2.gz UPCOUGXMGNQDLU-RNFRBKRXSA-N -1 0 185.223 0.718 10 0 ACAERM CO[C@@H](/C=C\C(=O)[O-])C(C)(C)O 213581156 573735370 /nfs/dbraw/zinc/73/53/70/573735370.db2.gz QGQMJXQRWAPQKC-XSIKTDMUSA-N -1 0 174.196 0.413 10 0 ACAERM CCOCc1[nH]cnc1C(=O)[O-] 257853154 573735417 /nfs/dbraw/zinc/73/54/17/573735417.db2.gz ABKYFFTXEPMNJA-UHFFFAOYSA-N -1 0 170.168 0.644 10 0 ACAERM CC(C)OCn1cnc(C(=O)[O-])n1 393557725 573735620 /nfs/dbraw/zinc/73/56/20/573735620.db2.gz XUXCVTMAZNCIGF-UHFFFAOYSA-N -1 0 185.183 0.359 10 0 ACAERM CCn1c(C(=O)[O-])cnc1CO 257853255 573735657 /nfs/dbraw/zinc/73/56/57/573735657.db2.gz CJTWXVSFCCLFHB-UHFFFAOYSA-N -1 0 170.168 0.094 10 0 ACAERM O=C([O-])Cc1nc([C@@H]2CCCO2)n[nH]1 258114314 573736022 /nfs/dbraw/zinc/73/60/22/573736022.db2.gz PAEATAPFVXWJMV-YFKPBYRVSA-N -1 0 197.194 0.283 10 0 ACAERM Cc1cccc2c1nnn2CC(=O)[O-] 144739773 573736200 /nfs/dbraw/zinc/73/62/00/573736200.db2.gz UZZNAHXOSQNEPU-UHFFFAOYSA-N -1 0 191.190 0.824 10 0 ACAERM Cc1cccc(N(N)CC(=O)[O-])c1 144765564 573736243 /nfs/dbraw/zinc/73/62/43/573736243.db2.gz RAMKNDNJCHQNCE-UHFFFAOYSA-N -1 0 180.207 0.760 10 0 ACAERM Cc1nc(C(=O)[O-])[nH]c1[C@@H]1CCOC1 238489524 573736369 /nfs/dbraw/zinc/73/63/69/573736369.db2.gz WRRUJASRRURZNS-ZCFIWIBFSA-N -1 0 196.206 0.920 10 0 ACAERM O=C([O-])[C@H]1CCc2cc(O)cc(=O)n21 144714488 573736393 /nfs/dbraw/zinc/73/63/93/573736393.db2.gz KXPARYIOMWVPPP-SSDOTTSWSA-N -1 0 195.174 0.126 10 0 ACAERM C[C@H]1CSC(=S)[N-][C@@]1(C)O 238489935 573736453 /nfs/dbraw/zinc/73/64/53/573736453.db2.gz NWGXOXFBYZTTGS-NJGYIYPDSA-N -1 0 177.294 0.952 10 0 ACAERM Cc1[nH]c(C(=O)[O-])nc1-c1cc[nH]n1 238489645 573736463 /nfs/dbraw/zinc/73/64/63/573736463.db2.gz YFIGRDGWGWKTKQ-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])[C@H]1C2CC(C2)C(=O)N1C1CC1 257853383 573736549 /nfs/dbraw/zinc/73/65/49/573736549.db2.gz PMMCIMVATOKNHQ-NPWHJSNTSA-N -1 0 195.218 0.470 10 0 ACAERM Cc1[nH]c(C(=O)[O-])nc1-c1cn[nH]c1 238489703 573736590 /nfs/dbraw/zinc/73/65/90/573736590.db2.gz BPOFVPMHBVRUPP-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])[C@@H]1C2CC(C2)C(=O)N1C1CC1 257853388 573736627 /nfs/dbraw/zinc/73/66/27/573736627.db2.gz PMMCIMVATOKNHQ-QIECLKSESA-N -1 0 195.218 0.470 10 0 ACAERM C[C@H]1CSC(=S)[N-][C@]1(C)O 238489960 573736630 /nfs/dbraw/zinc/73/66/30/573736630.db2.gz NWGXOXFBYZTTGS-UJURSFKZSA-N -1 0 177.294 0.952 10 0 ACAERM Cc1cc(C)c(-c2c([O-])c(=O)c2=O)[nH]1 238488834 573736667 /nfs/dbraw/zinc/73/66/67/573736667.db2.gz OOLNDEWAWPAVIZ-UHFFFAOYSA-N -1 0 191.186 0.600 10 0 ACAERM C/C(=C/CN1C[C@H](C)CC1=O)C(=O)[O-] 84001986 573738302 /nfs/dbraw/zinc/73/83/02/573738302.db2.gz KJMCNJZSCVLQMZ-KVNNJZLQSA-N -1 0 197.234 0.886 10 0 ACAERM O=c1ncn(-c2nccs2)[n-]1 125005079 573738309 /nfs/dbraw/zinc/73/83/09/573738309.db2.gz GFVDEYXJLYBPNY-UHFFFAOYSA-N -1 0 168.181 0.429 10 0 ACAERM CC(=O)Nc1cc(C=O)c(O)cc1[O-] 238075076 573738387 /nfs/dbraw/zinc/73/83/87/573738387.db2.gz RWPNLJJLVRAXFJ-UHFFFAOYSA-N -1 0 195.174 0.869 10 0 ACAERM O=C([O-])Cc1nc([C@H]2CCCO2)n[nH]1 258114311 573738409 /nfs/dbraw/zinc/73/84/09/573738409.db2.gz PAEATAPFVXWJMV-RXMQYKEDSA-N -1 0 197.194 0.283 10 0 ACAERM C/C(=C\CN1C(=O)CCC1=O)C(=O)[O-] 84001786 573738489 /nfs/dbraw/zinc/73/84/89/573738489.db2.gz ABNUSJBTTHRUBC-GQCTYLIASA-N -1 0 197.190 0.166 10 0 ACAERM [NH3+]Cc1cc(=O)n(-c2nccs2)[n-]1 125004350 573738491 /nfs/dbraw/zinc/73/84/91/573738491.db2.gz PXJWWNVDCJVUPI-UHFFFAOYSA-N -1 0 196.235 0.195 10 0 ACAERM CC[C@H](C)[C@@H]([NH3+])c1c([O-])c(=O)c1=O 224994035 573738550 /nfs/dbraw/zinc/73/85/50/573738550.db2.gz TZVNDQIHAKZSAO-UJURSFKZSA-N -1 0 183.207 0.034 10 0 ACAERM COC/C=C(/C)C(=O)[O-] 84000962 573738566 /nfs/dbraw/zinc/73/85/66/573738566.db2.gz NELUJEFGOFTIGC-HYXAFXHYSA-N -1 0 130.143 0.664 10 0 ACAERM CCC(=O)[C@@H](C)S(=O)(=O)[O-] 143240927 573738622 /nfs/dbraw/zinc/73/86/22/573738622.db2.gz MSVQJCKAZWIRFB-SCSAIBSYSA-N -1 0 166.198 0.242 10 0 ACAERM C/C(=C/CN1C[C@@H](C)CC1=O)C(=O)[O-] 84001987 573738648 /nfs/dbraw/zinc/73/86/48/573738648.db2.gz KJMCNJZSCVLQMZ-UGWYQVJNSA-N -1 0 197.234 0.886 10 0 ACAERM CC[C@@H](C)[C@H]([NH3+])c1c([O-])c(=O)c1=O 224993920 573738650 /nfs/dbraw/zinc/73/86/50/573738650.db2.gz TZVNDQIHAKZSAO-XINAWCOVSA-N -1 0 183.207 0.034 10 0 ACAERM CC(C)(C)[C@H]1O[C@@H]1C(=O)[O-] 143267078 573738873 /nfs/dbraw/zinc/73/88/73/573738873.db2.gz LNFYAWJFWXZPOG-WHFBIAKZSA-N -1 0 144.170 0.885 10 0 ACAERM Cc1nc(=O)[n-]n1-c1nccs1 125005347 573738943 /nfs/dbraw/zinc/73/89/43/573738943.db2.gz KBUBHVMVFBBOCI-UHFFFAOYSA-N -1 0 182.208 0.738 10 0 ACAERM CC(=O)O[C@@H]1CCC[C@@H]1C(=O)[O-] 238062171 573742765 /nfs/dbraw/zinc/74/27/65/573742765.db2.gz GCYHTHPAMNQDBC-NKWVEPMBSA-N -1 0 172.180 0.803 10 0 ACAERM Cc1nc(C(=O)[O-])c2n1C[C@H](O)CC2 258115617 573742799 /nfs/dbraw/zinc/74/27/99/573742799.db2.gz FPQCOLHEQYOZFQ-ZCFIWIBFSA-N -1 0 196.206 0.197 10 0 ACAERM O=C([O-])Cc1ccc2no[n+]([O-])c2c1 257859233 573742905 /nfs/dbraw/zinc/74/29/05/573742905.db2.gz QREBKNOCWMKBLU-UHFFFAOYSA-N -1 0 194.146 0.088 10 0 ACAERM CSc1nc[nH]c(=O)c1C(=O)[O-] 108298760 573742939 /nfs/dbraw/zinc/74/29/39/573742939.db2.gz WXXHJNQVKYFIDM-UHFFFAOYSA-N -1 0 186.192 0.602 10 0 ACAERM Nc1cccc(CCC(=O)[O-])c1O 144850978 573743040 /nfs/dbraw/zinc/74/30/40/573743040.db2.gz YSRVVWKENSYMRR-UHFFFAOYSA-N -1 0 181.191 0.992 10 0 ACAERM CN1C[C@@H]2[C@H](C(=O)[O-])CCCN2C1=O 257872993 573745423 /nfs/dbraw/zinc/74/54/23/573745423.db2.gz QTCSGHIEMDOLRY-RNFRBKRXSA-N -1 0 198.222 0.217 10 0 ACAERM C[C@@]1(O)CCCO[C@H]1CC(=O)[O-] 238500829 573745481 /nfs/dbraw/zinc/74/54/81/573745481.db2.gz HCTGRKHMCLPZEZ-POYBYMJQSA-N -1 0 174.196 0.391 10 0 ACAERM CN1C[C@H]2[C@H](C(=O)[O-])CCCN2C1=O 257872995 573745681 /nfs/dbraw/zinc/74/56/81/573745681.db2.gz QTCSGHIEMDOLRY-RQJHMYQMSA-N -1 0 198.222 0.217 10 0 ACAERM CC(C)SC1(C(=O)[O-])COC1 259174650 573745772 /nfs/dbraw/zinc/74/57/72/573745772.db2.gz HXNYZBJBHBNZOF-UHFFFAOYSA-N -1 0 176.237 0.982 10 0 ACAERM COc1[n-]n(C)c(=O)c1OC(C)=O 108298693 573745781 /nfs/dbraw/zinc/74/57/81/573745781.db2.gz HVAPIZWCXKDVFT-UHFFFAOYSA-N -1 0 186.167 0.060 10 0 ACAERM CN1C[C@H]2[C@@H](C(=O)[O-])CCCN2C1=O 257872989 573747140 /nfs/dbraw/zinc/74/71/40/573747140.db2.gz QTCSGHIEMDOLRY-BQBZGAKWSA-N -1 0 198.222 0.217 10 0 ACAERM C[C@@H](C(=O)[O-])c1cccc2nnnn12 107354159 573747235 /nfs/dbraw/zinc/74/72/35/573747235.db2.gz YKRXADQSLTUQLK-RXMQYKEDSA-N -1 0 192.178 0.312 10 0 ACAERM O=C([O-])Cc1cn2c(O)cccc2n1 257863095 573747246 /nfs/dbraw/zinc/74/72/46/573747246.db2.gz RJZCMNCWFLSJJQ-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM CCc1[n-]n(C)c(=O)c1CO 257863331 573747254 /nfs/dbraw/zinc/74/72/54/573747254.db2.gz BXEMPGAQOUPZKD-UHFFFAOYSA-N -1 0 156.185 0.180 10 0 ACAERM C[C@]1(CCC(=O)[O-])COC(=O)N1 257863732 573747289 /nfs/dbraw/zinc/74/72/89/573747289.db2.gz CXMQUGHAZSIOOB-ZETCQYMHSA-N -1 0 173.168 0.350 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnn(C2COC2)c1 257863814 573747353 /nfs/dbraw/zinc/74/73/53/573747353.db2.gz RPPUGLNLULPTPL-ZCFIWIBFSA-N -1 0 196.206 0.643 10 0 ACAERM C[C@H](C(=O)[O-])c1cnn(C2COC2)c1 257863812 573747418 /nfs/dbraw/zinc/74/74/18/573747418.db2.gz RPPUGLNLULPTPL-LURJTMIESA-N -1 0 196.206 0.643 10 0 ACAERM C[C@@]1(O)[N-]c2ccccc2C(=O)O1 238497412 573747703 /nfs/dbraw/zinc/74/77/03/573747703.db2.gz BAKQAVRMUMXRPD-VIFPVBQESA-N -1 0 179.175 0.935 10 0 ACAERM CC(C)c1nnc(CC(=O)[O-])c(=O)o1 108309075 573750012 /nfs/dbraw/zinc/75/00/12/573750012.db2.gz QVBJGEOOWFMKSO-UHFFFAOYSA-N -1 0 198.178 0.180 10 0 ACAERM CO[P@@](=O)([O-])[C@H](C)O 143316244 573750017 /nfs/dbraw/zinc/75/00/17/573750017.db2.gz BAMHLGPGGHPFTF-GSVOUGTGSA-N -1 0 140.075 0.157 10 0 ACAERM CSc1nc(N)nc(C)c1C(=O)[O-] 108310854 573750091 /nfs/dbraw/zinc/75/00/91/573750091.db2.gz GCXJTGCBXYFNGK-UHFFFAOYSA-N -1 0 199.235 0.787 10 0 ACAERM CC1(C)C[C@H](C(=O)[O-])N(N=O)C1 143301766 573750169 /nfs/dbraw/zinc/75/01/69/573750169.db2.gz TVRMEVCXUUCIJJ-RXMQYKEDSA-N -1 0 172.184 0.853 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(N)c(=O)n(C)c1 257865420 573750175 /nfs/dbraw/zinc/75/01/75/573750175.db2.gz RWRTXOMFSJZCKZ-YFKPBYRVSA-N -1 0 196.206 0.156 10 0 ACAERM C[C@]1(P(=O)([O-])[O-])CCCC[NH2+]1 238496638 573750243 /nfs/dbraw/zinc/75/02/43/573750243.db2.gz FCSOXZGRCMZUEM-LURJTMIESA-N -1 0 179.156 0.654 10 0 ACAERM O=C([O-])C(F)(F)S(=O)(=O)CF 257864652 573750257 /nfs/dbraw/zinc/75/02/57/573750257.db2.gz RVESGTNUDXUSDH-UHFFFAOYSA-N -1 0 192.114 0.006 10 0 ACAERM CC(C)(C)n1ccn(CC(=O)[O-])c1=O 108309244 573750307 /nfs/dbraw/zinc/75/03/07/573750307.db2.gz CMCFMMUNPJLLKJ-UHFFFAOYSA-N -1 0 198.222 0.489 10 0 ACAERM CC(=O)O[C@@H]1CC[C@@H]1C(=O)[O-] 238064924 573750412 /nfs/dbraw/zinc/75/04/12/573750412.db2.gz MSGZCXBYBSZBBX-NTSWFWBYSA-N -1 0 158.153 0.413 10 0 ACAERM O=C([O-])C1CC(O)([C@@H]2CCOC2)C1 125030452 573750450 /nfs/dbraw/zinc/75/04/50/573750450.db2.gz HTRRICJJKOYJPA-KDIYEYIXSA-N -1 0 186.207 0.249 10 0 ACAERM COc1nc(C)nc(C(=O)[O-])c1OC 108309080 573750469 /nfs/dbraw/zinc/75/04/69/573750469.db2.gz OCQOVOKGYJICNH-UHFFFAOYSA-N -1 0 198.178 0.500 10 0 ACAERM CCc1cnnc(C(C)(C)C(=O)[O-])n1 257865497 573750470 /nfs/dbraw/zinc/75/04/70/573750470.db2.gz SACWXZNHZUWADS-UHFFFAOYSA-N -1 0 195.222 0.796 10 0 ACAERM CC(=O)O[C@@H]1C[C@H](C)O[C@@H]1C(=O)[O-] 238505027 573753262 /nfs/dbraw/zinc/75/32/62/573753262.db2.gz FFXRSLMOVQNPET-JHYUDYDFSA-N -1 0 188.179 0.180 10 0 ACAERM O=c1c(CO)c[n-]n1C1CCC1 257865523 573753323 /nfs/dbraw/zinc/75/33/23/573753323.db2.gz DBTZYFBVRUANQL-UHFFFAOYSA-N -1 0 168.196 0.806 10 0 ACAERM O=C([O-])C[C@@H](O)Cc1ccccc1O 257864574 573753450 /nfs/dbraw/zinc/75/34/50/573753450.db2.gz RTSDHBQRKZICKR-QMMMGPOBSA-N -1 0 196.202 0.770 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(N)c(=O)n(C)c1 257865419 573753498 /nfs/dbraw/zinc/75/34/98/573753498.db2.gz RWRTXOMFSJZCKZ-RXMQYKEDSA-N -1 0 196.206 0.156 10 0 ACAERM O=C([O-])C1CC(O)(c2cncnc2)C1 125041968 573753825 /nfs/dbraw/zinc/75/38/25/573753825.db2.gz WSHIHQCPUZYKJY-UHFFFAOYSA-N -1 0 194.190 0.159 10 0 ACAERM O=C([O-])C1CC(O)(c2ccoc2)C1 125040485 573754013 /nfs/dbraw/zinc/75/40/13/573754013.db2.gz UPJGUDDWNJGIAV-UHFFFAOYSA-N -1 0 182.175 0.962 10 0 ACAERM COC(=O)[C@@H]1C/C1=C\C(=O)[O-] 224655042 573760094 /nfs/dbraw/zinc/76/00/94/573760094.db2.gz DOBVWJPHUPONDW-QLSVQJPWSA-N -1 0 156.137 0.190 10 0 ACAERM CC(C)[C@@H](O)C1(C(=O)[O-])CC1 143430643 573760158 /nfs/dbraw/zinc/76/01/58/573760158.db2.gz HAAIQCCUGZFZLT-ZCFIWIBFSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])c1cnc([C@@H]2COCCN2)o1 257870227 573760210 /nfs/dbraw/zinc/76/02/10/573760210.db2.gz STHNFHSWKQUICN-YFKPBYRVSA-N -1 0 198.178 0.034 10 0 ACAERM CC(C)(C)c1ncn(CC(=O)[O-])n1 108336209 573760353 /nfs/dbraw/zinc/76/03/53/573760353.db2.gz GULFXDKARUQHSP-UHFFFAOYSA-N -1 0 183.211 0.660 10 0 ACAERM Nc1ccnc(C(=O)[S-])n1 257869765 573760491 /nfs/dbraw/zinc/76/04/91/573760491.db2.gz FBTVFDHENXDUMV-UHFFFAOYSA-N -1 0 155.182 0.129 10 0 ACAERM CC(C)c1ncn(CC(=O)[O-])n1 108332733 573760549 /nfs/dbraw/zinc/76/05/49/573760549.db2.gz WTIJRZALHFEHFU-UHFFFAOYSA-N -1 0 169.184 0.486 10 0 ACAERM CC[C@H](C)[C@H](NC(=O)NC)C(=O)[O-] 40530226 573764341 /nfs/dbraw/zinc/76/43/41/573764341.db2.gz QCPFMIOTWDFHKK-WDSKDSINSA-N -1 0 188.227 0.415 10 0 ACAERM Cc1[nH]c(=O)c(C)nc1C(=O)[O-] 238507805 573763746 /nfs/dbraw/zinc/76/37/46/573763746.db2.gz KENHPQIJZZDVTQ-UHFFFAOYSA-N -1 0 168.152 0.085 10 0 ACAERM CC(=O)NCCOC(=S)[S-] 238089972 573763922 /nfs/dbraw/zinc/76/39/22/573763922.db2.gz KIZWOGCLLANKJB-UHFFFAOYSA-N -1 0 179.266 0.354 10 0 ACAERM CC(=O)Nc1ccc([P@@H](=O)[O-])cc1 238087198 573764107 /nfs/dbraw/zinc/76/41/07/573764107.db2.gz NGCFLMXSCTUHED-UHFFFAOYSA-N -1 0 199.146 0.737 10 0 ACAERM C[C@H]1[C@H](O)[C@@H](C)O[C@@H]1CC(=O)[O-] 238506904 573764254 /nfs/dbraw/zinc/76/42/54/573764254.db2.gz TUDDRTHHXFJQDP-UNGCPHIMSA-N -1 0 174.196 0.245 10 0 ACAERM CNC(=O)N(CC(=O)[O-])C(C)C 40530321 573767113 /nfs/dbraw/zinc/76/71/13/573767113.db2.gz CIQWOWBAIZYMIW-UHFFFAOYSA-N -1 0 174.200 0.121 10 0 ACAERM CN(C)Cc1cc(C(=O)[O-])nn1C 257872185 573767166 /nfs/dbraw/zinc/76/71/66/573767166.db2.gz FMVFQSNYKOTZOX-UHFFFAOYSA-N -1 0 183.211 0.180 10 0 ACAERM CN1C[C@@H](C(=O)[O-])C[C@@H]1C(F)(F)F 108342764 573767211 /nfs/dbraw/zinc/76/72/11/573767211.db2.gz PCVSVZUZSNZXOX-CRCLSJGQSA-N -1 0 197.156 0.954 10 0 ACAERM CCSCC(=O)NCCC(=O)[O-] 257871657 573767263 /nfs/dbraw/zinc/76/72/63/573767263.db2.gz DDOIZPYOVLNGQX-UHFFFAOYSA-N -1 0 191.252 0.330 10 0 ACAERM CCOc1nccc(C(=O)[O-])c1N 84095629 573767473 /nfs/dbraw/zinc/76/74/73/573767473.db2.gz JAPLSLQGEVDKNW-UHFFFAOYSA-N -1 0 182.179 0.761 10 0 ACAERM CC(C)C[C@@H]1OC[C@@H](C(=O)[O-])O1 258422466 573767484 /nfs/dbraw/zinc/76/74/84/573767484.db2.gz DVLPSRXLPZTFIC-NKWVEPMBSA-N -1 0 174.196 0.859 10 0 ACAERM CC[S@@](=O)[C@@H](C(=O)[O-])C1CC1 84092086 573767697 /nfs/dbraw/zinc/76/76/97/573767697.db2.gz OKMAFGOEBUFHAI-KBUNVGBDSA-N -1 0 176.237 0.618 10 0 ACAERM Cc1nn(C)c(=O)[n-]c1=S 238510122 573767755 /nfs/dbraw/zinc/76/77/55/573767755.db2.gz PKGBEALHGKFEKF-UHFFFAOYSA-N -1 0 157.198 0.146 10 0 ACAERM CC(=O)O[C@H]1CC[C@@H]1C(=O)[O-] 238096513 573770201 /nfs/dbraw/zinc/77/02/01/573770201.db2.gz MSGZCXBYBSZBBX-WDSKDSINSA-N -1 0 158.153 0.413 10 0 ACAERM CC(=O)O[C@H]1CC[C@H]1C(=O)[O-] 238097467 573770359 /nfs/dbraw/zinc/77/03/59/573770359.db2.gz MSGZCXBYBSZBBX-RITPCOANSA-N -1 0 158.153 0.413 10 0 ACAERM CC[S@](=O)[C@H](C(=O)[O-])C1CC1 84092084 573770477 /nfs/dbraw/zinc/77/04/77/573770477.db2.gz OKMAFGOEBUFHAI-UPONEAKYSA-N -1 0 176.237 0.618 10 0 ACAERM C[S@@](=O)[C@@H](C(=O)[O-])C1CC1 84092318 573770630 /nfs/dbraw/zinc/77/06/30/573770630.db2.gz WARFOJLFOJZCNZ-FWOIEVBISA-N -1 0 162.210 0.228 10 0 ACAERM CN1C[C@H](C(=O)[O-])C[C@@H]1C(F)(F)F 108342762 573770885 /nfs/dbraw/zinc/77/08/85/573770885.db2.gz PCVSVZUZSNZXOX-RFZPGFLSSA-N -1 0 197.156 0.954 10 0 ACAERM CCc1ncc(OCCC(=O)[O-])cn1 258515020 573770942 /nfs/dbraw/zinc/77/09/42/573770942.db2.gz MUVHQHVRGAPLFX-UHFFFAOYSA-N -1 0 196.206 0.893 10 0 ACAERM CN(CCCC(=O)[O-])c1ccncn1 40862625 573771000 /nfs/dbraw/zinc/77/10/00/573771000.db2.gz PKKURALXTGGPPE-UHFFFAOYSA-N -1 0 195.222 0.778 10 0 ACAERM Cc1nc(C(=O)[O-])nc(N)c1C 238509217 573771032 /nfs/dbraw/zinc/77/10/32/573771032.db2.gz RSVJQWAVCUALDF-UHFFFAOYSA-N -1 0 167.168 0.374 10 0 ACAERM O=C1CC(C(=O)[O-])([C@H]2CCCOC2)C1 258127720 573772474 /nfs/dbraw/zinc/77/24/74/573772474.db2.gz QAOFHQOYMSUKPZ-ZETCQYMHSA-N -1 0 198.218 0.847 10 0 ACAERM C[C@@H](OC1CC1)C(=O)[O-] 108366047 573772677 /nfs/dbraw/zinc/77/26/77/573772677.db2.gz IFPLUAFUEGQSTL-SCSAIBSYSA-N -1 0 130.143 0.639 10 0 ACAERM CC(=O)[C@]1(C(C)(C)C)O[C@@H]1C(=O)[O-] 238099526 573772720 /nfs/dbraw/zinc/77/27/20/573772720.db2.gz NFJZYGBXOUYSSL-MUWHJKNJSA-N -1 0 186.207 0.844 10 0 ACAERM Cc1cnc(C(=O)[O-])c(NC=O)n1 238511232 573772810 /nfs/dbraw/zinc/77/28/10/573772810.db2.gz MDZMFWLXZWVXFQ-UHFFFAOYSA-N -1 0 181.151 0.052 10 0 ACAERM CCOc1nc(C(=O)[O-])c[nH]1 257874637 573772917 /nfs/dbraw/zinc/77/29/17/573772917.db2.gz ITUCHPRAUOQJLN-UHFFFAOYSA-N -1 0 156.141 0.507 10 0 ACAERM CCN1C(=O)CC[C@@H](CC(=O)[O-])C1=O 258128188 573773042 /nfs/dbraw/zinc/77/30/42/573773042.db2.gz QCTOKLFPAQMJJY-LURJTMIESA-N -1 0 199.206 0.246 10 0 ACAERM Cc1cnc(C(=O)[O-])c2c1OCO2 238511325 573773219 /nfs/dbraw/zinc/77/32/19/573773219.db2.gz WDTAAGDTZKAQRY-UHFFFAOYSA-N -1 0 181.147 0.817 10 0 ACAERM CC1(OCC(=O)[O-])CC1 108366037 573774250 /nfs/dbraw/zinc/77/42/50/573774250.db2.gz XLPURGUKLJNGSD-UHFFFAOYSA-N -1 0 130.143 0.640 10 0 ACAERM O=C([O-])[C@@H](F)Cn1cccc1 212018043 573774322 /nfs/dbraw/zinc/77/43/22/573774322.db2.gz XNHJORCXAHDOTJ-LURJTMIESA-N -1 0 157.144 0.911 10 0 ACAERM O=C([O-])c1cc(CO)c[nH]1 108366191 573774341 /nfs/dbraw/zinc/77/43/41/573774341.db2.gz VOOYJJQWILPDSO-UHFFFAOYSA-N -1 0 141.126 0.205 10 0 ACAERM CCn1[n-]c(C(F)F)cc1=O 108348710 573774408 /nfs/dbraw/zinc/77/44/08/573774408.db2.gz UVUMOHFXKVBVND-UHFFFAOYSA-N -1 0 162.139 0.860 10 0 ACAERM CC(C)(SCC(=O)[O-])C(N)=O 238099371 573774438 /nfs/dbraw/zinc/77/44/38/573774438.db2.gz NPBCPUIOBWVFPN-UHFFFAOYSA-N -1 0 177.225 0.068 10 0 ACAERM CC(=O)[C@]1(C(C)(C)C)O[C@H]1C(=O)[O-] 238099552 573774522 /nfs/dbraw/zinc/77/45/22/573774522.db2.gz NFJZYGBXOUYSSL-RCOVLWMOSA-N -1 0 186.207 0.844 10 0 ACAERM C[C@H]1OC[C@H](C(=O)[O-])CO1 100101633 573774590 /nfs/dbraw/zinc/77/45/90/573774590.db2.gz ATHRQFYDHJBUIM-SYDPRGILSA-N -1 0 146.142 0.080 10 0 ACAERM CCn1ncc(C(=O)[S-])c1N 257874748 573774744 /nfs/dbraw/zinc/77/47/44/573774744.db2.gz FZGXQKBXIDTJRA-UHFFFAOYSA-N -1 0 171.225 0.555 10 0 ACAERM C[C@@H](C(=O)[O-])c1c(N)ccc(=O)n1C 257874446 573774814 /nfs/dbraw/zinc/77/48/14/573774814.db2.gz UGQGPHDPGKIAMZ-RXMQYKEDSA-N -1 0 196.206 0.156 10 0 ACAERM Cn1cc(C2(O)CC(C(=O)[O-])C2)cn1 125074833 573774948 /nfs/dbraw/zinc/77/49/48/573774948.db2.gz OPEQJXHXIVKKIG-UHFFFAOYSA-N -1 0 196.206 0.102 10 0 ACAERM CC(C)Cc1cnc(N)nc1C(=O)[O-] 257874372 573774142 /nfs/dbraw/zinc/77/41/42/573774142.db2.gz UFDWJYDNXBRYJO-UHFFFAOYSA-N -1 0 195.222 0.956 10 0 ACAERM C[C@H](C(=O)[O-])c1nc2c([nH]1)CCCN2 76132939 573776474 /nfs/dbraw/zinc/77/64/74/573776474.db2.gz LDFVMYVKBQMURR-YFKPBYRVSA-N -1 0 195.222 0.956 10 0 ACAERM CC/C(N)=C/C(=O)[O-] 100157546 573776481 /nfs/dbraw/zinc/77/64/81/573776481.db2.gz MROHVDUIHJQHBL-ARJAWSKDSA-N -1 0 115.132 0.324 10 0 ACAERM CC[NH2+]Cc1nc(C(=O)[O-])c[nH]1 257875781 573776551 /nfs/dbraw/zinc/77/65/51/573776551.db2.gz JATURRLNPCXAKI-UHFFFAOYSA-N -1 0 169.184 0.217 10 0 ACAERM O=C([O-])Cc1cc(CO)co1 108366672 573776672 /nfs/dbraw/zinc/77/66/72/573776672.db2.gz AZGMWLXUTOKRSW-UHFFFAOYSA-N -1 0 156.137 0.399 10 0 ACAERM CC(C)(C(=O)[O-])[C@]1(C)CC(=O)NC1=O 238106395 573776675 /nfs/dbraw/zinc/77/66/75/573776675.db2.gz BXKKUOIFOLCEIN-SECBINFHSA-N -1 0 199.206 0.150 10 0 ACAERM CC(C)(C(=O)[O-])[C@@]1(C)CC(=O)NC1=O 238105940 573776761 /nfs/dbraw/zinc/77/67/61/573776761.db2.gz BXKKUOIFOLCEIN-VIFPVBQESA-N -1 0 199.206 0.150 10 0 ACAERM C[C@@H](O[C@@H]1CCCOC1)C(=O)[O-] 108368623 573776814 /nfs/dbraw/zinc/77/68/14/573776814.db2.gz SZQGOTFMYYKUGV-RNFRBKRXSA-N -1 0 174.196 0.655 10 0 ACAERM Cn1cc(CO)cc1CC(=O)[O-] 108367671 573776860 /nfs/dbraw/zinc/77/68/60/573776860.db2.gz DJHVPOKGRIGEKN-UHFFFAOYSA-N -1 0 169.180 0.145 10 0 ACAERM O=C([O-])Cc1ccc(CO)o1 108366678 573776981 /nfs/dbraw/zinc/77/69/81/573776981.db2.gz ACGQQSWNQNAHTP-UHFFFAOYSA-N -1 0 156.137 0.399 10 0 ACAERM O=C([O-])Cc1ccc(CO)[nH]1 108366635 573778295 /nfs/dbraw/zinc/77/82/95/573778295.db2.gz SOLYYERDXZCGFO-UHFFFAOYSA-N -1 0 155.153 0.134 10 0 ACAERM CC(C)C1=CC(=O)O[C@@H](C(=O)[O-])C1 238107105 573779082 /nfs/dbraw/zinc/77/90/82/573779082.db2.gz SKKNLYITNDIAQC-SSDOTTSWSA-N -1 0 184.191 0.969 10 0 ACAERM Cn1c(CO)ccc1C(=O)[O-] 108366633 573778302 /nfs/dbraw/zinc/77/83/02/573778302.db2.gz DNJFZFMRXHILKR-UHFFFAOYSA-N -1 0 155.153 0.216 10 0 ACAERM CC1=NN(CC(=O)[O-])C(=O)C1F 108368616 573778311 /nfs/dbraw/zinc/77/83/11/573778311.db2.gz YWBOOVIQNSAHEK-UHFFFAOYSA-N -1 0 174.131 0.121 10 0 ACAERM CCc1nc(CC(=O)[O-])ncc1F 108370031 573778357 /nfs/dbraw/zinc/77/83/57/573778357.db2.gz JWZFKRAFIBVEJB-UHFFFAOYSA-N -1 0 184.170 0.805 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CC[C@H](O)C1 108366911 573778372 /nfs/dbraw/zinc/77/83/72/573778372.db2.gz SBTGZNZFQOOCGJ-ACZMJKKPSA-N -1 0 158.197 0.868 10 0 ACAERM [NH3+]Cc1nc(C2CC2)c(F)c(=O)[n-]1 108369872 573778717 /nfs/dbraw/zinc/77/87/17/573778717.db2.gz AGYYNDZNHKZZTN-UHFFFAOYSA-N -1 0 183.186 0.657 10 0 ACAERM C[C@H]1SC(=S)[N-][C@]1(C)O 238512437 573778841 /nfs/dbraw/zinc/77/88/41/573778841.db2.gz FKDUVVHAUFFLQQ-NQXXGFSBSA-N -1 0 163.267 0.705 10 0 ACAERM C[C@@H](OC1CSC1)C(=O)[O-] 108367356 573778853 /nfs/dbraw/zinc/77/88/53/573778853.db2.gz UUSKXQSDOHTQHA-SCSAIBSYSA-N -1 0 162.210 0.592 10 0 ACAERM Cc1ccc2c(c1)C(=O)[N-]C(=O)C2=O 238512383 573778908 /nfs/dbraw/zinc/77/89/08/573778908.db2.gz VHMYEAKEKBHGCT-UHFFFAOYSA-N -1 0 189.170 0.448 10 0 ACAERM COCc1ccc(C(=O)[O-])n1C 108367691 573778979 /nfs/dbraw/zinc/77/89/79/573778979.db2.gz GDBOXCIKAIXQMD-UHFFFAOYSA-N -1 0 169.180 0.870 10 0 ACAERM Cc1nc(C(=O)[O-])ncc1F 108366666 573778997 /nfs/dbraw/zinc/77/89/97/573778997.db2.gz OFJRRIUGZGHABW-UHFFFAOYSA-N -1 0 156.116 0.622 10 0 ACAERM C[C@H](O[C@H]1CCCOC1)C(=O)[O-] 108368626 573780999 /nfs/dbraw/zinc/78/09/99/573780999.db2.gz SZQGOTFMYYKUGV-BQBZGAKWSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])C(=O)Nc1cc[nH]c1 258939375 573781022 /nfs/dbraw/zinc/78/10/22/573781022.db2.gz YGYBXYAODWAPJD-UHFFFAOYSA-N -1 0 154.125 0.038 10 0 ACAERM O=Cc1nc2c([nH]1)C[C@@H](C(=O)[O-])CC2 76131290 573781150 /nfs/dbraw/zinc/78/11/50/573781150.db2.gz NEJDYJPFWBGTTH-YFKPBYRVSA-N -1 0 194.190 0.412 10 0 ACAERM O=C([O-])Cc1ccc(CO)s1 108368085 573781173 /nfs/dbraw/zinc/78/11/73/573781173.db2.gz JDBMXRXCWORUBS-UHFFFAOYSA-N -1 0 172.205 0.868 10 0 ACAERM COc1c(C(=O)CN)ccc(F)c1O 258129382 573781225 /nfs/dbraw/zinc/78/12/25/573781225.db2.gz MZJNUHHXMPYCRD-UHFFFAOYSA-N -1 0 199.181 0.681 10 0 ACAERM Cn1c(CO)ccc1CC(=O)[O-] 108367687 573781254 /nfs/dbraw/zinc/78/12/54/573781254.db2.gz JRNPAMPZZIWPEO-UHFFFAOYSA-N -1 0 169.180 0.145 10 0 ACAERM O=C([O-])CCOC1CSC1 108367350 573781275 /nfs/dbraw/zinc/78/12/75/573781275.db2.gz BQUXLOLFUGHTAO-UHFFFAOYSA-N -1 0 162.210 0.593 10 0 ACAERM C[C@@H](O[C@H]1CCCOC1)C(=O)[O-] 108368628 573781292 /nfs/dbraw/zinc/78/12/92/573781292.db2.gz SZQGOTFMYYKUGV-RQJHMYQMSA-N -1 0 174.196 0.655 10 0 ACAERM C[S@](=O)CCCNC(=S)[S-] 238504231 573783084 /nfs/dbraw/zinc/78/30/84/573783084.db2.gz JXHGVZWUHFZRPL-JTQLQIEISA-N -1 0 197.350 0.559 10 0 ACAERM COc1nc(C(=O)[O-])nc(C)c1F 108370692 573783281 /nfs/dbraw/zinc/78/32/81/573783281.db2.gz XDEJRPDYHDWSCD-UHFFFAOYSA-N -1 0 186.142 0.631 10 0 ACAERM O=C([O-])C[C@H]1CCN2C(=O)CC[C@H]2C1 108374560 573783335 /nfs/dbraw/zinc/78/33/35/573783335.db2.gz KKHKAPNXJFJSIA-YUMQZZPRSA-N -1 0 197.234 0.862 10 0 ACAERM Cc1cc(S(=O)(=O)[O-])c(C)[nH]1 238503193 573783495 /nfs/dbraw/zinc/78/34/95/573783495.db2.gz BBBTUHZRUGWOLI-UHFFFAOYSA-N -1 0 175.209 0.878 10 0 ACAERM COCCCC[S@@](=O)CC(=O)[O-] 131088521 573783637 /nfs/dbraw/zinc/78/36/37/573783637.db2.gz ZXKNXWPMVARRAA-LBPRGKRZSA-N -1 0 194.252 0.246 10 0 ACAERM CC[C@H](C(=O)[O-])[S@@](=O)CCOC 40959200 573783701 /nfs/dbraw/zinc/78/37/01/573783701.db2.gz XBBXXTKQAOXKNH-SREIQFSDSA-N -1 0 194.252 0.245 10 0 ACAERM O=C([O-])CCn1nncc1C1CC1 259620069 573783821 /nfs/dbraw/zinc/78/38/21/573783821.db2.gz FCMQSAUWCHDPBA-UHFFFAOYSA-N -1 0 181.195 0.630 10 0 ACAERM C=Cn1cc(C(=O)[O-])c(C)n1 238517068 573786997 /nfs/dbraw/zinc/78/69/97/573786997.db2.gz AEOPQUVOMBGTAK-UHFFFAOYSA-N -1 0 152.153 0.990 10 0 ACAERM O=C([O-])c1cc(F)c2[nH]c(=O)oc2c1 108374424 573786335 /nfs/dbraw/zinc/78/63/35/573786335.db2.gz GOOGSUCZKCUECV-UHFFFAOYSA-N -1 0 197.121 0.958 10 0 ACAERM O=C([O-])[C@H](F)[C@H]1CCCCO1 258426107 573786347 /nfs/dbraw/zinc/78/63/47/573786347.db2.gz CJVNHIJTOKNQGJ-PHDIDXHHSA-N -1 0 162.160 0.978 10 0 ACAERM CCC1=NN(CC(=O)[O-])C(=O)C1F 108371590 573786583 /nfs/dbraw/zinc/78/65/83/573786583.db2.gz MHUSQZUIJIWQFF-UHFFFAOYSA-N -1 0 188.158 0.375 10 0 ACAERM C/C(=C\CNCc1ccon1)C(=O)[O-] 308437168 573786836 /nfs/dbraw/zinc/78/68/36/573786836.db2.gz RRRNMPHEIGFODU-FARCUNLSSA-N -1 0 196.206 0.795 10 0 ACAERM O=C([O-])[C@H](F)[C@@H]1CCCCO1 258426102 573786867 /nfs/dbraw/zinc/78/68/67/573786867.db2.gz CJVNHIJTOKNQGJ-NTSWFWBYSA-N -1 0 162.160 0.978 10 0 ACAERM NCC(=O)c1ccc(F)c(F)c1[O-] 108371151 573786911 /nfs/dbraw/zinc/78/69/11/573786911.db2.gz DMFFILVIMDNIDU-UHFFFAOYSA-N -1 0 187.145 0.812 10 0 ACAERM Cc1ccc(N)cc1[C@@H](O)C(=O)[O-] 76163313 573792130 /nfs/dbraw/zinc/79/21/30/573792130.db2.gz FOWGSLPCCOLUQI-MRVPVSSYSA-N -1 0 181.191 0.695 10 0 ACAERM O=C([O-])/C=C\NCC1(CO)CCCC1 308439872 573792228 /nfs/dbraw/zinc/79/22/28/573792228.db2.gz XRHGJELWBBECTJ-UTCJRWHESA-N -1 0 199.250 0.727 10 0 ACAERM C[C@H]([C@@H](C)O)C1(C(=O)[O-])CC1 87137108 573792305 /nfs/dbraw/zinc/79/23/05/573792305.db2.gz UMQLFBTXHKRKSN-PHDIDXHHSA-N -1 0 158.197 0.868 10 0 ACAERM CCN1C[C@@](C)(C(=O)[O-])OC1=O 257874327 573792376 /nfs/dbraw/zinc/79/23/76/573792376.db2.gz DZYQXZOWBVRHIW-ZETCQYMHSA-N -1 0 173.168 0.302 10 0 ACAERM C[C@H](O)[C@@H](C)[C@]1(C(=O)[O-])CCOC1 87137043 573792720 /nfs/dbraw/zinc/79/27/20/573792720.db2.gz CGYRNIPFXSLLND-FJXKBIBVSA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])[C@@H]1C(=O)Nc2ccccc21 100294623 573792818 /nfs/dbraw/zinc/79/28/18/573792818.db2.gz XQZKYLPWWQYVOT-ZETCQYMHSA-N -1 0 177.159 0.807 10 0 ACAERM NOCC1(CC(=O)[O-])CCOCC1 257878294 573792824 /nfs/dbraw/zinc/79/28/24/573792824.db2.gz UZHUCTWOACEBPP-UHFFFAOYSA-N -1 0 189.211 0.148 10 0 ACAERM CN1C(=N)S/C(=C\C(=O)[O-])C1=O 238520949 573793864 /nfs/dbraw/zinc/79/38/64/573793864.db2.gz SFIWJSPOESUFGD-FKIGLYRESA-N -1 0 186.192 0.095 10 0 ACAERM CNC(=O)Nc1cccc(C(=O)[O-])n1 125129846 573793881 /nfs/dbraw/zinc/79/38/81/573793881.db2.gz FWPBFBFSXXFIJM-UHFFFAOYSA-N -1 0 195.178 0.531 10 0 ACAERM CC[C@@H]1CN([C@H]2C[C@@H]2C(=O)[O-])C(=O)N1 259190879 573799053 /nfs/dbraw/zinc/79/90/53/573799053.db2.gz AQEPCPASOYCCRF-VQVTYTSYSA-N -1 0 198.222 0.263 10 0 ACAERM C[C@H]1OC[C@@H](CC(=O)[O-])O1 258952498 573799206 /nfs/dbraw/zinc/79/92/06/573799206.db2.gz XKRQSEJHQVKJPW-CRCLSJGQSA-N -1 0 146.142 0.223 10 0 ACAERM C[C@@H]1OC[C@H](CC(=O)[O-])O1 258952503 573799242 /nfs/dbraw/zinc/79/92/42/573799242.db2.gz XKRQSEJHQVKJPW-UHNVWZDZSA-N -1 0 146.142 0.223 10 0 ACAERM CC[C@H](C(=O)[O-])[C@]1(O)COC[C@@H]1C 687952358 573799513 /nfs/dbraw/zinc/79/95/13/573799513.db2.gz CWMJKSKCZBLBKF-OOZYFLPDSA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])[C@@H]([C@H]1CCCCO1)[NH+]1CCC1 214979856 573799541 /nfs/dbraw/zinc/79/95/41/573799541.db2.gz NSKKNVAWFSKKQI-RKDXNWHRSA-N -1 0 199.250 0.714 10 0 ACAERM CC[C@@H]1CN([C@@H]2C[C@H]2C(=O)[O-])C(=O)N1 259190871 573799542 /nfs/dbraw/zinc/79/95/42/573799542.db2.gz AQEPCPASOYCCRF-FSDSQADBSA-N -1 0 198.222 0.263 10 0 ACAERM CSC1(C(=O)[O-])COC1 259191219 573799800 /nfs/dbraw/zinc/79/98/00/573799800.db2.gz JHRVTPMODVNBRE-UHFFFAOYSA-N -1 0 148.183 0.203 10 0 ACAERM O=C([O-])/C=C\NCCc1cccnc1 308443363 573799813 /nfs/dbraw/zinc/79/98/13/573799813.db2.gz LQSQEGDQWVTBME-DAXSKMNVSA-N -1 0 192.218 0.812 10 0 ACAERM CC(=O)c1c[nH]nc1C(=O)[O-] 238126502 573799815 /nfs/dbraw/zinc/79/98/15/573799815.db2.gz YKHURXPYGTUZCN-UHFFFAOYSA-N -1 0 154.125 0.311 10 0 ACAERM O=c1cc(O)n(-c2ccccc2)[n-]1 100336994 573799821 /nfs/dbraw/zinc/79/98/21/573799821.db2.gz BJFKBNNLMIVYKH-UHFFFAOYSA-N -1 0 176.175 0.871 10 0 ACAERM C[C@@H]1OC[C@@H](CC(=O)[O-])O1 258952501 573799856 /nfs/dbraw/zinc/79/98/56/573799856.db2.gz XKRQSEJHQVKJPW-RFZPGFLSSA-N -1 0 146.142 0.223 10 0 ACAERM O=C([O-])c1cc(O)cc2c1OCO2 258131386 573799860 /nfs/dbraw/zinc/79/98/60/573799860.db2.gz RNXBVXKCYGTASL-UHFFFAOYSA-N -1 0 182.131 0.819 10 0 ACAERM C[C@H]1OC[C@H](CC(=O)[O-])O1 258952506 573799895 /nfs/dbraw/zinc/79/98/95/573799895.db2.gz XKRQSEJHQVKJPW-WHFBIAKZSA-N -1 0 146.142 0.223 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc2c[nH]nc12 258128586 573799949 /nfs/dbraw/zinc/79/99/49/573799949.db2.gz REOBTJCFNJTSSZ-QMMMGPOBSA-N -1 0 192.174 0.681 10 0 ACAERM CC[NH2+]Cc1nc(C(=O)[O-])cn1CC 257878641 573799966 /nfs/dbraw/zinc/79/99/66/573799966.db2.gz JOYBPXYYLVFVIN-UHFFFAOYSA-N -1 0 197.238 0.711 10 0 ACAERM Nc1cocc1C(=O)[O-] 84226325 573800010 /nfs/dbraw/zinc/80/00/10/573800010.db2.gz JZPXMEVNPVVWRS-UHFFFAOYSA-N -1 0 127.099 0.560 10 0 ACAERM O=C([O-])c1occ2c1OCO2 84228295 573800062 /nfs/dbraw/zinc/80/00/62/573800062.db2.gz UQSYSQVRMUKPTC-UHFFFAOYSA-N -1 0 156.093 0.707 10 0 ACAERM O=C([O-])[C@H]([C@H]1CCCCO1)[NH+]1CCC1 214979759 573800168 /nfs/dbraw/zinc/80/01/68/573800168.db2.gz NSKKNVAWFSKKQI-BDAKNGLRSA-N -1 0 199.250 0.714 10 0 ACAERM CC1(C(C)(C)C(=O)[O-])OCCO1 238105460 573800277 /nfs/dbraw/zinc/80/02/77/573800277.db2.gz ZMDMOHGCCRXWSK-UHFFFAOYSA-N -1 0 174.196 0.860 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@]1(O)COC[C@H]1C 687952360 573800284 /nfs/dbraw/zinc/80/02/84/573800284.db2.gz CWMJKSKCZBLBKF-ZXFLCMHBSA-N -1 0 188.223 0.495 10 0 ACAERM COCCCC(=N)NC(=O)C(F)F 308438044 573800399 /nfs/dbraw/zinc/80/03/99/573800399.db2.gz XQDGJFSUCSMIRL-UHFFFAOYSA-N -1 0 194.181 0.772 10 0 ACAERM Cc1cc([C@@H](O)C(=O)[O-])ccc1N 238514279 573800910 /nfs/dbraw/zinc/80/09/10/573800910.db2.gz KJTFPBVYQJOVQN-MRVPVSSYSA-N -1 0 181.191 0.695 10 0 ACAERM Cc1cnc(C=O)c(C(=O)[O-])c1 238514104 573800949 /nfs/dbraw/zinc/80/09/49/573800949.db2.gz OCWHWVPZEWIQEM-UHFFFAOYSA-N -1 0 165.148 0.901 10 0 ACAERM CC(C)C[C@@H](C)OC[C@@H](O)C(=O)[O-] 393563751 573801082 /nfs/dbraw/zinc/80/10/82/573801082.db2.gz LOWINQCXVXBHGX-HTQZYQBOSA-N -1 0 190.239 0.883 10 0 ACAERM CCn1c(C(=O)[O-])c(N)ccc1=O 257878769 573801092 /nfs/dbraw/zinc/80/10/92/573801092.db2.gz LPFKJQJDJKBYDH-UHFFFAOYSA-N -1 0 182.179 0.149 10 0 ACAERM CCc1c([O-])[n-]c2cccc[n+]2c1=O 108739268 573801110 /nfs/dbraw/zinc/80/11/10/573801110.db2.gz KCJPZRALGARMEA-UHFFFAOYSA-O -1 0 191.210 0.382 10 0 ACAERM CC(C)C[C@@H](C)OC[C@H](O)C(=O)[O-] 393563761 573801260 /nfs/dbraw/zinc/80/12/60/573801260.db2.gz LOWINQCXVXBHGX-SFYZADRCSA-N -1 0 190.239 0.883 10 0 ACAERM CC(C)Oc1nc(C(=O)[O-])c[nH]1 257878583 573801338 /nfs/dbraw/zinc/80/13/38/573801338.db2.gz JNFKKHSBHUZHIL-UHFFFAOYSA-N -1 0 170.168 0.895 10 0 ACAERM Cn1cccc1-c1nc(F)[n-]c(=O)n1 238514973 573801418 /nfs/dbraw/zinc/80/14/18/573801418.db2.gz TVLGKMFUAJWYTR-UHFFFAOYSA-N -1 0 194.169 0.310 10 0 ACAERM COc1c(C(=O)[O-])ncc2c[nH]nc12 84235292 573801523 /nfs/dbraw/zinc/80/15/23/573801523.db2.gz IVKUJOBVZPWPGU-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM O=C1NCCCc2[nH]nc(Cl)c21 238514278 573801574 /nfs/dbraw/zinc/80/15/74/573801574.db2.gz ZEJYHROVZRXWLR-UHFFFAOYSA-N -1 0 185.614 0.739 10 0 ACAERM CC(C)(C(=O)[O-])[C@H]([NH3+])c1ncc[nH]1 238105269 573800804 /nfs/dbraw/zinc/80/08/04/573800804.db2.gz JSRWVGGLCNVYII-RXMQYKEDSA-N -1 0 183.211 0.520 10 0 ACAERM Cc1nn(CCCO)c(C)c1C(=O)[O-] 43444405 573802811 /nfs/dbraw/zinc/80/28/11/573802811.db2.gz SUKGMYMJHQSHLV-UHFFFAOYSA-N -1 0 198.222 0.581 10 0 ACAERM CCC[C@H]1COC[C@@]1(OC)C(=O)[O-] 687981578 573802137 /nfs/dbraw/zinc/80/21/37/573802137.db2.gz WSDXECHQEKIVMF-CBAPKCEASA-N -1 0 188.223 0.903 10 0 ACAERM C[C@H]1OC(=O)Cc2c1c[nH]c2C(=O)[O-] 84248345 573802346 /nfs/dbraw/zinc/80/23/46/573802346.db2.gz GCMMKLNKAHSVRD-SCSAIBSYSA-N -1 0 195.174 0.873 10 0 ACAERM C/C(=C/C[NH2+]Cc1ccno1)C(=O)[O-] 308438458 573802348 /nfs/dbraw/zinc/80/23/48/573802348.db2.gz BJRLDHRDVUJZON-UQCOIBPSSA-N -1 0 196.206 0.795 10 0 ACAERM CN1C(=O)CCC[C@H]1CC(=O)[O-] 84233884 573802354 /nfs/dbraw/zinc/80/23/54/573802354.db2.gz WDKZWMQNPMLVRD-LURJTMIESA-N -1 0 171.196 0.472 10 0 ACAERM CC(C)C[C@H](C)OC[C@@H](O)C(=O)[O-] 393563757 573802432 /nfs/dbraw/zinc/80/24/32/573802432.db2.gz LOWINQCXVXBHGX-JGVFFNPUSA-N -1 0 190.239 0.883 10 0 ACAERM CC(=O)C[C@@H]1N[C@@H](C(=O)[O-])CS1 238120457 573802705 /nfs/dbraw/zinc/80/27/05/573802705.db2.gz OTNNEPLPLVQLGU-PHDIDXHHSA-N -1 0 189.236 0.081 10 0 ACAERM CC(C)C[C@H](C)OC[C@H](O)C(=O)[O-] 393563762 573802964 /nfs/dbraw/zinc/80/29/64/573802964.db2.gz LOWINQCXVXBHGX-YUMQZZPRSA-N -1 0 190.239 0.883 10 0 ACAERM CCN(CC)c1nncc(C(=O)[O-])n1 258134120 573802966 /nfs/dbraw/zinc/80/29/66/573802966.db2.gz QMHWGHFKQLXEPB-UHFFFAOYSA-N -1 0 196.210 0.416 10 0 ACAERM O=C([O-])Cc1cnc([C@@H]2CCOC2)o1 258132380 573803140 /nfs/dbraw/zinc/80/31/40/573803140.db2.gz QIHIBTXNWADKLD-ZCFIWIBFSA-N -1 0 197.190 0.806 10 0 ACAERM C[C@@H]1C(=O)N2[C@H]1CCC[C@@H]2C(=O)[O-] 238516491 573803586 /nfs/dbraw/zinc/80/35/86/573803586.db2.gz CNDLVDQGDLNKIG-LYFYHCNISA-N -1 0 183.207 0.470 10 0 ACAERM CSc1ncc(CC(=O)[O-])n1C 84235722 573803646 /nfs/dbraw/zinc/80/36/46/573803646.db2.gz CYOJPJMXWHCMIV-UHFFFAOYSA-N -1 0 186.236 0.769 10 0 ACAERM CCC[C@H]1COC[C@]1(OC)C(=O)[O-] 687981583 573805803 /nfs/dbraw/zinc/80/58/03/573805803.db2.gz WSDXECHQEKIVMF-IONNQARKSA-N -1 0 188.223 0.903 10 0 ACAERM C[C@]12COC(=O)[C@@]1(C(=O)[O-])C2 238528123 573805833 /nfs/dbraw/zinc/80/58/33/573805833.db2.gz YYKSWXAONKQOHO-BQBZGAKWSA-N -1 0 156.137 0.024 10 0 ACAERM Cc1c(N)nc(Cl)nc1C(=O)[O-] 238528166 573806728 /nfs/dbraw/zinc/80/67/28/573806728.db2.gz XBULLTDNZADDED-UHFFFAOYSA-N -1 0 187.586 0.719 10 0 ACAERM OC[C@H]1CO[C@H](c2ccccc2O)O1 259194647 573806760 /nfs/dbraw/zinc/80/67/60/573806760.db2.gz KHHYRNCFNHBESN-XVKPBYJWSA-N -1 0 196.202 0.799 10 0 ACAERM O=C([O-])Cc1cnc([C@H]2CCOC2)o1 258132375 573806173 /nfs/dbraw/zinc/80/61/73/573806173.db2.gz QIHIBTXNWADKLD-LURJTMIESA-N -1 0 197.190 0.806 10 0 ACAERM O=C([O-])c1nc(Cc2ccco2)no1 258133305 573806242 /nfs/dbraw/zinc/80/62/42/573806242.db2.gz UWSLJMFPWVGUII-UHFFFAOYSA-N -1 0 194.146 0.952 10 0 ACAERM CC(=O)O[C@@]1(C(=O)[O-])C[C@@H]1C 238516504 573806447 /nfs/dbraw/zinc/80/64/47/573806447.db2.gz UGWRYVWMMGAWMQ-FFWSUHOLSA-N -1 0 158.153 0.413 10 0 ACAERM Cc1nc(CNC/C=C\C(=O)[O-])no1 308439748 573806459 /nfs/dbraw/zinc/80/64/59/573806459.db2.gz CWEUYVJUTPYZGJ-IHWYPQMZSA-N -1 0 197.194 0.108 10 0 ACAERM COC(OC)c1c[nH]c(C(=O)[O-])n1 238353591 573806528 /nfs/dbraw/zinc/80/65/28/573806528.db2.gz UXEDZAVHXYBUEM-UHFFFAOYSA-N -1 0 186.167 0.399 10 0 ACAERM Cc1cc(-c2c([O-])c(=O)c2=O)c(C)[nH]1 238530092 573809246 /nfs/dbraw/zinc/80/92/46/573809246.db2.gz NCLKSYOQKQMWFN-UHFFFAOYSA-N -1 0 191.186 0.600 10 0 ACAERM C[Si](C)(C)NC(=O)CC(=O)[O-] 238529035 573809414 /nfs/dbraw/zinc/80/94/14/573809414.db2.gz RSFBVSUFIWBHKA-UHFFFAOYSA-N -1 0 175.260 0.412 10 0 ACAERM CCc1ccn(CC(=O)[O-])n1 84251899 573809463 /nfs/dbraw/zinc/80/94/63/573809463.db2.gz SMJJNMWDXIDUPG-UHFFFAOYSA-N -1 0 154.169 0.530 10 0 ACAERM C[C@@]1(C(=O)[O-])CN(C2CC2)C(=O)O1 258139200 573809517 /nfs/dbraw/zinc/80/95/17/573809517.db2.gz XFMJKFLZBUPCOB-QMMMGPOBSA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])Cc1ncc2cccc(O)n12 257879358 573809642 /nfs/dbraw/zinc/80/96/42/573809642.db2.gz VDSCJFMXKVTHTG-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM Cc1noc(CC(=O)[O-])c1CO 238529836 573809864 /nfs/dbraw/zinc/80/98/64/573809864.db2.gz PUEBBBZXWUPHME-UHFFFAOYSA-N -1 0 171.152 0.102 10 0 ACAERM COc1nc(CC(=O)[O-])[nH]c(=O)c1C 257879313 573809962 /nfs/dbraw/zinc/80/99/62/573809962.db2.gz VCZSGIQJVLNWIM-UHFFFAOYSA-N -1 0 198.178 0.126 10 0 ACAERM O=C([O-])[C@H]1CNc2ccoc2C1 84257114 573810005 /nfs/dbraw/zinc/81/00/05/573810005.db2.gz TVUCDICZDXTXTH-RXMQYKEDSA-N -1 0 167.164 0.948 10 0 ACAERM CCN1C(=O)C[C@@H](CCC(=O)[O-])C1=O 258136184 573810103 /nfs/dbraw/zinc/81/01/03/573810103.db2.gz QRWGLNKWFXFPGA-ZCFIWIBFSA-N -1 0 199.206 0.246 10 0 ACAERM O=C([O-])C1=CSCCN1 100588483 573812466 /nfs/dbraw/zinc/81/24/66/573812466.db2.gz WIVSEENAXHMMCB-UHFFFAOYSA-N -1 0 145.183 0.249 10 0 ACAERM Cn1[nH]c2cccc(C(=O)[O-])c2c1=O 257882259 573811643 /nfs/dbraw/zinc/81/16/43/573811643.db2.gz VPRHYIWUDLKRSR-UHFFFAOYSA-N -1 0 192.174 0.565 10 0 ACAERM Cn1nc(-c2cccs2)[n-]c1=O 238529018 573812066 /nfs/dbraw/zinc/81/20/66/573812066.db2.gz DWYDSAULZBSYRY-UHFFFAOYSA-N -1 0 181.220 0.837 10 0 ACAERM CC(C)CC(=O)C[C@](C)(O)C(=O)[O-] 238121284 573812137 /nfs/dbraw/zinc/81/21/37/573812137.db2.gz IUQXVSOAJPJWJJ-VIFPVBQESA-N -1 0 188.223 0.827 10 0 ACAERM CC(=O)c1c(N)ccc(O)c1C(=O)[O-] 238122171 573812167 /nfs/dbraw/zinc/81/21/67/573812167.db2.gz MOZJCBJSBCILJM-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM Cc1cc(C(=O)[O-])cc2ncnn12 238529079 573812384 /nfs/dbraw/zinc/81/23/84/573812384.db2.gz KMVREJGKVUEFPT-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1nnc2c(C(=O)[O-])nccn12 238523230 573818942 /nfs/dbraw/zinc/81/89/42/573818942.db2.gz OJKRMLCUAYSGQQ-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CC(C)CCc1nnn(CC(=O)[O-])n1 258516549 573819067 /nfs/dbraw/zinc/81/90/67/573819067.db2.gz FUQHFJCQNUSKRM-UHFFFAOYSA-N -1 0 198.226 0.346 10 0 ACAERM CC(=O)c1ccc(=O)oc1[O-] 238138853 573819226 /nfs/dbraw/zinc/81/92/26/573819226.db2.gz RBNZUQQZAUXERM-UHFFFAOYSA-N -1 0 154.121 0.548 10 0 ACAERM Cc1c(N)cccc1[C@@H](O)C(=O)[O-] 238523903 573819386 /nfs/dbraw/zinc/81/93/86/573819386.db2.gz CWIPGTMJDPABFR-MRVPVSSYSA-N -1 0 181.191 0.695 10 0 ACAERM CN(C)Cc1cc(C(=O)[O-])ns1 257883165 573819406 /nfs/dbraw/zinc/81/94/06/573819406.db2.gz HQBZRQCIEPCFJX-UHFFFAOYSA-N -1 0 186.236 0.903 10 0 ACAERM CC(=O)NC[C@@H]1CCC[C@H]1C(=O)[O-] 84304180 573819416 /nfs/dbraw/zinc/81/94/16/573819416.db2.gz MWWORPXHMDGJSC-JGVFFNPUSA-N -1 0 185.223 0.623 10 0 ACAERM Cn1ccnc2c(=O)[n-]c(=S)nc1-2 238524051 573820653 /nfs/dbraw/zinc/82/06/53/573820653.db2.gz IQNCZDVAKUDTEP-UHFFFAOYSA-N -1 0 194.219 0.338 10 0 ACAERM Cc1nnc2ccc(C(=O)[O-])nn12 238523468 573821375 /nfs/dbraw/zinc/82/13/75/573821375.db2.gz IOGXNIKUMZPZSQ-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CNCC(F)(F)CC(=O)[O-] 258435440 573820720 /nfs/dbraw/zinc/82/07/20/573820720.db2.gz DNFPBGUJXGUEPU-UHFFFAOYSA-N -1 0 153.128 0.316 10 0 ACAERM CC(C)(C)C1=NO[C@H](C(=O)[O-])[C@H]1O 238139217 573820806 /nfs/dbraw/zinc/82/08/06/573820806.db2.gz AFCZJHIEWYYXOO-UHNVWZDZSA-N -1 0 187.195 0.233 10 0 ACAERM NC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-] 84304708 573820903 /nfs/dbraw/zinc/82/09/03/573820903.db2.gz PDIDVFWJULCNQJ-PHDIDXHHSA-N -1 0 186.211 0.156 10 0 ACAERM CC(=O)Cc1cnccc1C(=O)[O-] 238138509 573820937 /nfs/dbraw/zinc/82/09/37/573820937.db2.gz OUVPPKONVCQEQM-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1Cn1cnnc1 84304052 573820980 /nfs/dbraw/zinc/82/09/80/573820980.db2.gz BXQNPZVUZRMFSY-HTQZYQBOSA-N -1 0 195.222 0.779 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]1Cn1cnnc1 84304039 573821045 /nfs/dbraw/zinc/82/10/45/573821045.db2.gz BXQNPZVUZRMFSY-YUMQZZPRSA-N -1 0 195.222 0.779 10 0 ACAERM CCc1nsnc1C(=O)[O-] 84308227 573821114 /nfs/dbraw/zinc/82/11/14/573821114.db2.gz AKLSCLDDRYOIHL-UHFFFAOYSA-N -1 0 158.182 0.799 10 0 ACAERM O=CNC[C@@H]1CCCC[C@H]1C(=O)[O-] 84299768 573822455 /nfs/dbraw/zinc/82/24/55/573822455.db2.gz OKJGVDDNAMQNKS-JGVFFNPUSA-N -1 0 185.223 0.623 10 0 ACAERM O=C([O-])c1c[nH]c(=O)c2cnoc12 257883332 573822480 /nfs/dbraw/zinc/82/24/80/573822480.db2.gz MKCXIQGNNUSFSX-UHFFFAOYSA-N -1 0 180.119 0.627 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]1Cn1cnnc1 84304044 573822571 /nfs/dbraw/zinc/82/25/71/573822571.db2.gz BXQNPZVUZRMFSY-SFYZADRCSA-N -1 0 195.222 0.779 10 0 ACAERM NC(=O)NC[C@H]1CCC[C@@H]1C(=O)[O-] 84304716 573822655 /nfs/dbraw/zinc/82/26/55/573822655.db2.gz PDIDVFWJULCNQJ-RITPCOANSA-N -1 0 186.211 0.156 10 0 ACAERM Cn1c(=O)cc([O-])c2cc(O)ccc21 238524417 573822684 /nfs/dbraw/zinc/82/26/84/573822684.db2.gz ZUCOTGUXZDVVQE-UHFFFAOYSA-N -1 0 191.186 0.950 10 0 ACAERM CC(=O)NC(C(=O)[O-])(C1CC1)C1CC1 308446800 573822765 /nfs/dbraw/zinc/82/27/65/573822765.db2.gz AYAPZOSWLMLDBC-UHFFFAOYSA-N -1 0 197.234 0.766 10 0 ACAERM Cc1c(O)cc(=O)oc1CCC(=O)[O-] 198595716 573822884 /nfs/dbraw/zinc/82/28/84/573822884.db2.gz ULXBLFLXOAHTEG-UHFFFAOYSA-N -1 0 198.174 0.671 10 0 ACAERM O=CNC[C@H]1CCCC[C@@H]1C(=O)[O-] 84299771 573822940 /nfs/dbraw/zinc/82/29/40/573822940.db2.gz OKJGVDDNAMQNKS-SFYZADRCSA-N -1 0 185.223 0.623 10 0 ACAERM C=CC(=O)N[C@H](CC1CC1)C(=O)[O-] 393592761 573823092 /nfs/dbraw/zinc/82/30/92/573823092.db2.gz XYLDCEOBGGJNDZ-SSDOTTSWSA-N -1 0 183.207 0.542 10 0 ACAERM C[C@]12CC[C@H](C(=O)[O-])N1C(=O)C2 238524581 573825082 /nfs/dbraw/zinc/82/50/82/573825082.db2.gz PJJQPYBMSGECBJ-SVGQVSJJSA-N -1 0 169.180 0.224 10 0 ACAERM C=CC(=O)NC[C@H](C)CCC(=O)[O-] 131215848 573824907 /nfs/dbraw/zinc/82/49/07/573824907.db2.gz WVUUHINXLAFQQP-SSDOTTSWSA-N -1 0 185.223 0.790 10 0 ACAERM C=CC(=O)NC[C@@H](C)CCC(=O)[O-] 131215678 573824968 /nfs/dbraw/zinc/82/49/68/573824968.db2.gz WVUUHINXLAFQQP-ZETCQYMHSA-N -1 0 185.223 0.790 10 0 ACAERM Cn1nc(Oc2ccccc2)[n-]c1=O 238526271 573826030 /nfs/dbraw/zinc/82/60/30/573826030.db2.gz RRSXIMAYBUHNRL-UHFFFAOYSA-N -1 0 191.190 0.901 10 0 ACAERM CC(C)OC(=O)CN[C@H](C)C(=O)[O-] 308753843 573825292 /nfs/dbraw/zinc/82/52/92/573825292.db2.gz NRYAVFWPHHMZGB-ZCFIWIBFSA-N -1 0 189.211 0.001 10 0 ACAERM O=C([O-])CN1N=C2CCCC[C@H]2C1=O 109224133 573825302 /nfs/dbraw/zinc/82/53/02/573825302.db2.gz FTXILQPIOYWDNJ-ZCFIWIBFSA-N -1 0 196.206 0.459 10 0 ACAERM CSc1cnn(CC(=O)[O-])c1N 87196190 573825360 /nfs/dbraw/zinc/82/53/60/573825360.db2.gz IWSSVKPBUAKUNJ-UHFFFAOYSA-N -1 0 187.224 0.272 10 0 ACAERM Cn1nc(C2CC2)cc(C(=O)[O-])c1=O 238524490 573825526 /nfs/dbraw/zinc/82/55/26/573825526.db2.gz UKZIJFIKDQCNIO-UHFFFAOYSA-N -1 0 194.190 0.356 10 0 ACAERM Cc1c(N)cccc1[C@H](O)C(=O)[O-] 238524643 573825636 /nfs/dbraw/zinc/82/56/36/573825636.db2.gz CWIPGTMJDPABFR-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM CN1C(=S)CN=C1C(=O)[O-] 84325434 573825942 /nfs/dbraw/zinc/82/59/42/573825942.db2.gz SFSAVJBCCWOJCE-UHFFFAOYSA-N -1 0 158.182 0.407 10 0 ACAERM CC(=O)C[C@H]1N[C@H](C(=O)[O-])CS1 238131410 573827571 /nfs/dbraw/zinc/82/75/71/573827571.db2.gz OTNNEPLPLVQLGU-WDSKDSINSA-N -1 0 189.236 0.081 10 0 ACAERM O=C([O-])Cc1cnc2cccc(O)n12 257884569 573827065 /nfs/dbraw/zinc/82/70/65/573827065.db2.gz VZSJQBHYGBEHSE-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM CCn1cc(N)cc(C(=O)[O-])c1=O 257884801 573827123 /nfs/dbraw/zinc/82/71/23/573827123.db2.gz MLPIWHOUXGAREV-UHFFFAOYSA-N -1 0 182.179 0.149 10 0 ACAERM O=C([O-])c1cccc2c1OC[C@@H](O)C2 257884619 573827147 /nfs/dbraw/zinc/82/71/47/573827147.db2.gz WASSYHOEGSCWRE-ZETCQYMHSA-N -1 0 194.186 0.681 10 0 ACAERM Cc1nnsc1-c1cc(=O)[nH][n-]1 238525291 573827198 /nfs/dbraw/zinc/82/71/98/573827198.db2.gz BIGRLSGBAIEOFY-UHFFFAOYSA-N -1 0 182.208 0.071 10 0 ACAERM O=C([O-])CN1N=C2CCC[C@@H]2C1=O 109224140 573827248 /nfs/dbraw/zinc/82/72/48/573827248.db2.gz PBWPGHVFIXBSDR-YFKPBYRVSA-N -1 0 182.179 0.069 10 0 ACAERM Cc1cc(C(=O)[O-])c(C(N)=O)c(C)n1 238525396 573827281 /nfs/dbraw/zinc/82/72/81/573827281.db2.gz IPBXMWZWLJEWOJ-UHFFFAOYSA-N -1 0 194.190 0.496 10 0 ACAERM Cc1c(Cl)nc(=O)n([O-])c1N 238527074 573829433 /nfs/dbraw/zinc/82/94/33/573829433.db2.gz FIDXPZBQXJXGQO-UHFFFAOYSA-N -1 0 175.575 0.025 10 0 ACAERM O=C([O-])CCn1ccn(C2CC2)c1=O 84326960 573829497 /nfs/dbraw/zinc/82/94/97/573829497.db2.gz AIFYKYIARAQQGI-UHFFFAOYSA-N -1 0 196.206 0.459 10 0 ACAERM Cc1noc2cc([O-])c(=O)[nH]c12 238531552 573829606 /nfs/dbraw/zinc/82/96/06/573829606.db2.gz MTDYCWAGBCWWQZ-UHFFFAOYSA-N -1 0 166.136 0.530 10 0 ACAERM Cc1c[nH]c(SCC(=O)[O-])n1 87202587 573829725 /nfs/dbraw/zinc/82/97/25/573829725.db2.gz WIVPUKMXBZUPIU-UHFFFAOYSA-N -1 0 172.209 0.895 10 0 ACAERM Cn1cc(Cl)c(C(=O)[O-])cc1=O 257886412 573829751 /nfs/dbraw/zinc/82/97/51/573829751.db2.gz WGAJKFZIHGCAMA-UHFFFAOYSA-N -1 0 187.582 0.737 10 0 ACAERM C[C@]12CC[C@H]1[C@@H](C(=O)[O-])OC2 238526547 573829752 /nfs/dbraw/zinc/82/97/52/573829752.db2.gz ADPKGCXBMOIAKI-VMHSAVOQSA-N -1 0 156.181 0.886 10 0 ACAERM CC1=NN(CC(=O)[O-])C(=O)[C@@H]1C(C)C 109224120 573829866 /nfs/dbraw/zinc/82/98/66/573829866.db2.gz SSZLKGWITNOKSJ-MRVPVSSYSA-N -1 0 198.222 0.561 10 0 ACAERM C[C@]12COC(=O)[C@@H]1CC=C2C(=O)[O-] 238528001 573829996 /nfs/dbraw/zinc/82/99/96/573829996.db2.gz SWDXPQOWOQLYAM-IMTBSYHQSA-N -1 0 182.175 0.580 10 0 ACAERM CC(=O)N1C=CSC[C@H]1C(=O)[O-] 238147742 573830005 /nfs/dbraw/zinc/83/00/05/573830005.db2.gz VDGYRFVCABNQPO-LURJTMIESA-N -1 0 187.220 0.506 10 0 ACAERM CC(C)[C@@H]1CNC(=O)C[C@H]1CC(=O)[O-] 238155178 573835156 /nfs/dbraw/zinc/83/51/56/573835156.db2.gz BQMQUUYAIDMZTR-YUMQZZPRSA-N -1 0 199.250 0.869 10 0 ACAERM COC(=O)c1cnc(=O)[n-]c1Cl 258153207 573834594 /nfs/dbraw/zinc/83/45/94/573834594.db2.gz PSFBIIOHNLUNDH-UHFFFAOYSA-N -1 0 188.570 0.622 10 0 ACAERM Cc1cc(C(=O)[O-])nn2cnnc12 238532328 573834619 /nfs/dbraw/zinc/83/46/19/573834619.db2.gz UAPAVUFYFMFZCU-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM Cc1nccc(-c2noc(=NN)[n-]2)n1 125220885 573835113 /nfs/dbraw/zinc/83/51/13/573835113.db2.gz VHZIENLDZCBBQF-UHFFFAOYSA-N -1 0 192.182 0.121 10 0 ACAERM COc1ccnc2c(C(=O)[O-])cnn12 257886529 573838471 /nfs/dbraw/zinc/83/84/71/573838471.db2.gz WIRPBCQQICVUOH-UHFFFAOYSA-N -1 0 193.162 0.436 10 0 ACAERM O=c1cc([O-])c2ccc(O)cc2o1 100941055 573838604 /nfs/dbraw/zinc/83/86/04/573838604.db2.gz DVZOPBRQQANNAS-UHFFFAOYSA-N -1 0 178.143 0.884 10 0 ACAERM O=c1[n-]c(Cl)nc2c1CCOC2 257887219 573838713 /nfs/dbraw/zinc/83/87/13/573838713.db2.gz MSRNDKAOVUTUTM-UHFFFAOYSA-N -1 0 186.598 0.908 10 0 ACAERM CC(C)=CC[C@@H]1C(=O)N[C@H]1C(=O)[O-] 238157957 573838719 /nfs/dbraw/zinc/83/87/19/573838719.db2.gz IDJOJSXQATYHOO-NKWVEPMBSA-N -1 0 183.207 0.542 10 0 ACAERM C/C(=C/CNc1cnn(C)c1)C(=O)[O-] 308449245 573838747 /nfs/dbraw/zinc/83/87/47/573838747.db2.gz RQUXYUSBAZZLMY-CLTKARDFSA-N -1 0 195.222 0.863 10 0 ACAERM C[C@]1(c2nc(=O)o[n-]2)CCCO1 87228985 573839071 /nfs/dbraw/zinc/83/90/71/573839071.db2.gz UWYGVEORIHHGJE-SSDOTTSWSA-N -1 0 170.168 0.801 10 0 ACAERM Cc1oc(=O)c(C)c(O)c1C(=O)[O-] 238535172 573839197 /nfs/dbraw/zinc/83/91/97/573839197.db2.gz HJUZZOBUUKKXOE-UHFFFAOYSA-N -1 0 184.147 0.660 10 0 ACAERM CO[N-]C(=O)[C@@]1(C)CCCO1 87230384 573841674 /nfs/dbraw/zinc/84/16/74/573841674.db2.gz XCKQBTBWQGXBLZ-SSDOTTSWSA-N -1 0 159.185 0.233 10 0 ACAERM Cc1c(C(=O)[O-])ccc2[nH]c(=O)[nH]c12 238534997 573841683 /nfs/dbraw/zinc/84/16/83/573841683.db2.gz ZSOLPDHMOIDVJA-UHFFFAOYSA-N -1 0 192.174 0.863 10 0 ACAERM CO[N-]C(=O)[C@]1(C)CCCO1 87230385 573839948 /nfs/dbraw/zinc/83/99/48/573839948.db2.gz XCKQBTBWQGXBLZ-ZETCQYMHSA-N -1 0 159.185 0.233 10 0 ACAERM CC(C)C[C@@H]1C(=O)OC[C@@H]1C(=O)[O-] 238157057 573840072 /nfs/dbraw/zinc/84/00/72/573840072.db2.gz MXSSNGAUKDBBBI-BQBZGAKWSA-N -1 0 186.207 0.906 10 0 ACAERM O=C1[N-]C(=O)c2nc(Cl)ccc21 238534456 573840151 /nfs/dbraw/zinc/84/01/51/573840151.db2.gz QDNPUSJIGXXACA-UHFFFAOYSA-N -1 0 182.566 0.619 10 0 ACAERM Cc1c(C(=O)[O-])[nH]c(=S)n1C 258150313 573840199 /nfs/dbraw/zinc/84/01/99/573840199.db2.gz PLJCWPROHRJPBZ-UHFFFAOYSA-N -1 0 172.209 0.715 10 0 ACAERM S=c1nc(-c2ccncn2)[n-]o1 125230675 573840324 /nfs/dbraw/zinc/84/03/24/573840324.db2.gz ZAEBECGVHYIUHJ-UHFFFAOYSA-N -1 0 180.192 0.815 10 0 ACAERM O=C([O-])CC[C@@H](O)CNc1cc[nH]c1 258968754 573844048 /nfs/dbraw/zinc/84/40/48/573844048.db2.gz LHDOCLKBHQXMHF-MRVPVSSYSA-N -1 0 198.222 0.652 10 0 ACAERM Cc1nc(C(=O)[O-])nc2c1CCC2 257887327 573844147 /nfs/dbraw/zinc/84/41/47/573844147.db2.gz MWIIZQVWMWYTSY-UHFFFAOYSA-N -1 0 178.191 0.972 10 0 ACAERM Cc1c(C(=O)[O-])nnn1-c1ccon1 238537320 573844345 /nfs/dbraw/zinc/84/43/45/573844345.db2.gz CUFGQMBWABIGHA-UHFFFAOYSA-N -1 0 194.150 0.262 10 0 ACAERM C=Cn1ncc(C(=O)[O-])c1C 238535941 573844385 /nfs/dbraw/zinc/84/43/85/573844385.db2.gz KLIBAOYJDLQVNF-UHFFFAOYSA-N -1 0 152.153 0.990 10 0 ACAERM O=C1[N-]C(=O)[C@@H](c2ccoc2)O1 101073153 573844404 /nfs/dbraw/zinc/84/44/04/573844404.db2.gz WHNCQNLFZNRFLR-RXMQYKEDSA-N -1 0 167.120 0.587 10 0 ACAERM CC(C)[C@@H]1C[C@H](C(=O)[O-])ON1 238161302 573844435 /nfs/dbraw/zinc/84/44/35/573844435.db2.gz NBHJNNRGMOFROQ-NTSWFWBYSA-N -1 0 159.185 0.389 10 0 ACAERM Nc1cnc2c(C(=O)[O-])cccc2n1 259623339 573844453 /nfs/dbraw/zinc/84/44/53/573844453.db2.gz FPXFSUSAXKZGNG-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM CC[C@@H](C)C1=C([O-])COC1=O 101154032 573845777 /nfs/dbraw/zinc/84/57/77/573845777.db2.gz ATWFBRUUYDHARA-IYSWYEEDSA-N -1 0 156.181 0.775 10 0 ACAERM Cc1oc(C(N)=O)c(C)c1C(=O)[O-] 238536238 573845815 /nfs/dbraw/zinc/84/58/15/573845815.db2.gz DTWPVUORONJNGF-UHFFFAOYSA-N -1 0 183.163 0.694 10 0 ACAERM CC(C)(CC(=O)[O-])C1OCCO1 238160587 573845961 /nfs/dbraw/zinc/84/59/61/573845961.db2.gz CQCFCOQFZQXFLQ-UHFFFAOYSA-N -1 0 174.196 0.860 10 0 ACAERM Cc1nc(=N[C@@H]2CC[C@@H]2O)s[n-]1 585298273 573846037 /nfs/dbraw/zinc/84/60/37/573846037.db2.gz SDDDYHCTGUTXKG-RITPCOANSA-N -1 0 185.252 0.204 10 0 ACAERM CN[C@H](C(=O)[O-])c1nccc(C)n1 258970957 573846315 /nfs/dbraw/zinc/84/63/15/573846315.db2.gz AKSIPQAIRNKMLM-LURJTMIESA-N -1 0 181.195 0.130 10 0 ACAERM CC(O)=C1C(=O)OC(C)=C1C(=O)[O-] 238159538 573846335 /nfs/dbraw/zinc/84/63/35/573846335.db2.gz FPZAACANALANOV-YFKPBYRVSA-N -1 0 184.147 0.107 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nccc(C)n1 258971026 573846383 /nfs/dbraw/zinc/84/63/83/573846383.db2.gz AKSIPQAIRNKMLM-ZCFIWIBFSA-N -1 0 181.195 0.130 10 0 ACAERM CC[C@H](C)C1=C([O-])COC1=O 101154034 573849606 /nfs/dbraw/zinc/84/96/06/573849606.db2.gz ATWFBRUUYDHARA-CAHLUQPWSA-N -1 0 156.181 0.775 10 0 ACAERM O=C([O-])[C@@H]1CSC[C@H]1CO 259209205 573848988 /nfs/dbraw/zinc/84/89/88/573848988.db2.gz JKATVYXBTHKZPG-RFZPGFLSSA-N -1 0 162.210 0.043 10 0 ACAERM CC(C)(C1CC1)[C@@H](O)C(=O)[O-] 238152037 573849048 /nfs/dbraw/zinc/84/90/48/573849048.db2.gz XNJBKRGGWCKFFV-LURJTMIESA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@]1(c2n[n-]c(=O)o2)CCCO1 87231462 573849078 /nfs/dbraw/zinc/84/90/78/573849078.db2.gz NDHRCUCTDRLIFW-ZETCQYMHSA-N -1 0 170.168 0.801 10 0 ACAERM Cc1cccc(N)c1[C@@H](O)C(=O)[O-] 238530692 573849323 /nfs/dbraw/zinc/84/93/23/573849323.db2.gz IXVMHIAXAVXQTK-MRVPVSSYSA-N -1 0 181.191 0.695 10 0 ACAERM Cc1nc(=N[C@H]2CC[C@H]2O)s[n-]1 585298272 573849490 /nfs/dbraw/zinc/84/94/90/573849490.db2.gz SDDDYHCTGUTXKG-NTSWFWBYSA-N -1 0 185.252 0.204 10 0 ACAERM C[C@]1(c2n[n-]c(=O)o2)CCCO1 87231461 573849546 /nfs/dbraw/zinc/84/95/46/573849546.db2.gz NDHRCUCTDRLIFW-SSDOTTSWSA-N -1 0 170.168 0.801 10 0 ACAERM CC(C)C[C@H]1NC(=O)O[C@@H]1C(=O)[O-] 238153313 573849550 /nfs/dbraw/zinc/84/95/50/573849550.db2.gz WQOUSSHMBFCZNC-RITPCOANSA-N -1 0 187.195 0.594 10 0 ACAERM CC(=O)c1ccnc(CC(=O)[O-])c1 238151601 573851269 /nfs/dbraw/zinc/85/12/69/573851269.db2.gz HXXFMLOGPQQFRK-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM CC(C)(C(=O)[O-])C1C[C@H](O)[C@@H](O)C1 238152364 573851310 /nfs/dbraw/zinc/85/13/10/573851310.db2.gz CSRTXULFJINHIO-BQBZGAKWSA-N -1 0 188.223 0.229 10 0 ACAERM O=C([O-])c1ccc2ncc(CO)n2c1 258154673 573850959 /nfs/dbraw/zinc/85/09/59/573850959.db2.gz BCYWHQVCWQRNRU-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM O=C([O-])Cc1nc([C@H]2CCOC2)c[nH]1 258161645 573852807 /nfs/dbraw/zinc/85/28/07/573852807.db2.gz SVIBFRZQNLOEKV-LURJTMIESA-N -1 0 196.206 0.541 10 0 ACAERM Cn1nc(C(=O)[O-])n(C)c1=S 238539115 573853056 /nfs/dbraw/zinc/85/30/56/573853056.db2.gz ZHGUWXFVGXTKMD-UHFFFAOYSA-N -1 0 173.197 0.186 10 0 ACAERM CN1N=C2C[C@H](CC(=O)[O-])CC2C1=O 238530876 573853336 /nfs/dbraw/zinc/85/33/36/573853336.db2.gz XNJSEBMQGWECIP-RXMQYKEDSA-N -1 0 196.206 0.315 10 0 ACAERM CC1(C)OC(=O)C[C@]1(C)C(=O)[O-] 238166397 573854771 /nfs/dbraw/zinc/85/47/71/573854771.db2.gz AFUTUBMLNGBPSV-MRVPVSSYSA-N -1 0 172.180 0.803 10 0 ACAERM Cn1c(CCC(=O)[O-])cccc1=O 257889347 573854819 /nfs/dbraw/zinc/85/48/19/573854819.db2.gz NDSBWEHNAOTWSR-UHFFFAOYSA-N -1 0 181.191 0.403 10 0 ACAERM CC(C)(Nc1ccnc(=O)[nH]1)C(=O)[O-] 238165965 573854972 /nfs/dbraw/zinc/85/49/72/573854972.db2.gz ZCKFCTHHXDLXJL-UHFFFAOYSA-N -1 0 197.194 0.045 10 0 ACAERM CC(C)[NH2+][C@H](C)P(=O)([O-])[O-] 238153659 573854982 /nfs/dbraw/zinc/85/49/82/573854982.db2.gz PCUKUTDOCKHYIC-YFKPBYRVSA-N -1 0 167.145 0.508 10 0 ACAERM Cc1nnc(N2CCC[C@@H]2C(=O)[O-])o1 238542192 573855128 /nfs/dbraw/zinc/85/51/28/573855128.db2.gz YVHWRPVVHYPQDV-ZCFIWIBFSA-N -1 0 197.194 0.431 10 0 ACAERM CC(C)C[C@H]1[N-]C(=S)OC1=O 238154243 573855161 /nfs/dbraw/zinc/85/51/61/573855161.db2.gz MDRRJLAZZGREFY-RXMQYKEDSA-N -1 0 173.237 0.832 10 0 ACAERM CC(C)[C@H]1C[C@@H](C(=O)[O-])ON1 238166234 573856387 /nfs/dbraw/zinc/85/63/87/573856387.db2.gz NBHJNNRGMOFROQ-RITPCOANSA-N -1 0 159.185 0.389 10 0 ACAERM CC(C)[C@@H]1NC(=O)O[C@H]1C(=O)[O-] 238166005 573856947 /nfs/dbraw/zinc/85/69/47/573856947.db2.gz CHHQTJLRHFQRRJ-CRCLSJGQSA-N -1 0 173.168 0.204 10 0 ACAERM Cc1cccc([C@@H](O)C(=O)[O-])c1N 238543982 573857351 /nfs/dbraw/zinc/85/73/51/573857351.db2.gz OFHPUJJYYJNASU-MRVPVSSYSA-N -1 0 181.191 0.695 10 0 ACAERM O=c1cc[n-]n1-c1ccccn1 101278873 573857014 /nfs/dbraw/zinc/85/70/14/573857014.db2.gz ARNJISDMWWSUDC-UHFFFAOYSA-N -1 0 161.164 0.973 10 0 ACAERM O=C([O-])/C=C1\COc2ncccc21 259213566 573858558 /nfs/dbraw/zinc/85/85/58/573858558.db2.gz JMEYRZFISBKPMT-GQCTYLIASA-N -1 0 177.159 0.942 10 0 ACAERM CC(C)[C@H]1C[C@@]1(C(N)=O)C(=O)[O-] 238169460 573860047 /nfs/dbraw/zinc/86/00/47/573860047.db2.gz OZMJDSZXUSPXAB-SVGQVSJJSA-N -1 0 171.196 0.219 10 0 ACAERM C=CC1=C(C)C(=O)N/C1=C/C(=O)[O-] 238544108 573858345 /nfs/dbraw/zinc/85/83/45/573858345.db2.gz MDYBZOPTNHGBDL-QPJJXVBHSA-N -1 0 179.175 0.587 10 0 ACAERM [NH3+][C@H]1CCCn2cnc(C(=O)[O-])c21 258157158 573858405 /nfs/dbraw/zinc/85/84/05/573858405.db2.gz HOBNXMIAHZKUQM-YFKPBYRVSA-N -1 0 181.195 0.375 10 0 ACAERM CC(C)[C@@H]1OC(=O)C[C@H]1C(=O)[O-] 238170162 573864262 /nfs/dbraw/zinc/86/42/62/573864262.db2.gz OMEQEJOALPBJRF-VDTYLAMSSA-N -1 0 172.180 0.659 10 0 ACAERM CCCn1ncc(CC(=O)[O-])c1N 258165583 573864265 /nfs/dbraw/zinc/86/42/65/573864265.db2.gz YRHBIFLZMQXGJP-UHFFFAOYSA-N -1 0 183.211 0.502 10 0 ACAERM Cc1ccc([C@@H](O)C(=O)[O-])cn1 84379367 573864318 /nfs/dbraw/zinc/86/43/18/573864318.db2.gz LDLQQFJOPCPZSE-SSDOTTSWSA-N -1 0 167.164 0.508 10 0 ACAERM CC(C)(O)C(=O)[C@@H]1C[C@]1(C)C(=O)[O-] 238172069 573864443 /nfs/dbraw/zinc/86/44/43/573864443.db2.gz SZQIUKJGGVBRBJ-CDUCUWFYSA-N -1 0 186.207 0.437 10 0 ACAERM CC(C)Cc1c[nH]c([C@H](N)C(=O)[O-])n1 259214429 573864561 /nfs/dbraw/zinc/86/45/61/573864561.db2.gz YRURDPNEZCBODE-ZETCQYMHSA-N -1 0 197.238 0.693 10 0 ACAERM CC(C)(O)C(=O)CCC(=O)[O-] 238169836 573864726 /nfs/dbraw/zinc/86/47/26/573864726.db2.gz XFVVJCLFOGFVBD-UHFFFAOYSA-N -1 0 160.169 0.191 10 0 ACAERM Cc1c(CO)[nH]c(C(=O)[O-])c1C 238540354 573864769 /nfs/dbraw/zinc/86/47/69/573864769.db2.gz KOTOXKFTPGLMRI-UHFFFAOYSA-N -1 0 169.180 0.822 10 0 ACAERM O=C([O-])[C@@H]1C[C@]12CC[C@H](O)C2 258438714 573864838 /nfs/dbraw/zinc/86/48/38/573864838.db2.gz DUYUDMNUCHFSDI-VMHSAVOQSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1Cc2ccccc2N1 84379349 573864865 /nfs/dbraw/zinc/86/48/65/573864865.db2.gz AFTIRCFJUFGHTR-RKDXNWHRSA-N -1 0 193.202 0.469 10 0 ACAERM CC(C)[C@@H]1NC(=O)C[C@@H]1CC(=O)[O-] 238165110 573871324 /nfs/dbraw/zinc/87/13/24/573871324.db2.gz SFEVVUKCEAYFQB-MUWHJKNJSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)[C@@H]1NC(=O)C[C@H]1CC(=O)[O-] 238165151 573871538 /nfs/dbraw/zinc/87/15/38/573871538.db2.gz SFEVVUKCEAYFQB-RCOVLWMOSA-N -1 0 185.223 0.622 10 0 ACAERM O=C([O-])C1CN(C(=O)N2CCCC2)C1 84407585 573872333 /nfs/dbraw/zinc/87/23/33/573872333.db2.gz ZYDWGCPCXMHYLJ-UHFFFAOYSA-N -1 0 198.222 0.219 10 0 ACAERM N#CNC[C@@H]1[C@@H](C(=O)[O-])C1(F)F 715364704 573872563 /nfs/dbraw/zinc/87/25/63/573872563.db2.gz UVHLJPSGTHIPBB-DMTCNVIQSA-N -1 0 176.122 0.023 10 0 ACAERM C[C@H]1SC(=O)C=C1[O-] 101624298 573872752 /nfs/dbraw/zinc/87/27/52/573872752.db2.gz NMOITQIHWFRQNO-GSVOUGTGSA-N -1 0 130.168 0.608 10 0 ACAERM CC(C)C[C@H]1C(=O)OC[C@H]1C(=O)[O-] 238163989 573872895 /nfs/dbraw/zinc/87/28/95/573872895.db2.gz MXSSNGAUKDBBBI-RNFRBKRXSA-N -1 0 186.207 0.906 10 0 ACAERM N#CNC[C@@H]1[C@H](C(=O)[O-])C1(F)F 715364708 573873895 /nfs/dbraw/zinc/87/38/95/573873895.db2.gz UVHLJPSGTHIPBB-QWWZWVQMSA-N -1 0 176.122 0.023 10 0 ACAERM CSCC[C@](C)(O)CC(=O)[O-] 238367849 573874039 /nfs/dbraw/zinc/87/40/39/573874039.db2.gz SHNIPYCBHFDDBH-ZETCQYMHSA-N -1 0 178.253 0.965 10 0 ACAERM CC(C)[C@@H](C)N(C)C(=O)CC(=O)[O-] 50913882 573874052 /nfs/dbraw/zinc/87/40/52/573874052.db2.gz VMIURENWRYUOJZ-SSDOTTSWSA-N -1 0 187.239 0.964 10 0 ACAERM CC(C)C[C@H]1C(=O)OC[C@@H]1C(=O)[O-] 238163379 573874326 /nfs/dbraw/zinc/87/43/26/573874326.db2.gz MXSSNGAUKDBBBI-RQJHMYQMSA-N -1 0 186.207 0.906 10 0 ACAERM O=C([O-])c1cc(N2CCC2)n[nH]c1=O 259575895 573874354 /nfs/dbraw/zinc/87/43/54/573874354.db2.gz YHOBAZCGDKNSRA-UHFFFAOYSA-N -1 0 195.178 0.091 10 0 ACAERM Cn1ccc(CCN/C=C\C(=O)[O-])n1 308459866 573874898 /nfs/dbraw/zinc/87/48/98/573874898.db2.gz ZYQAPZHPRNBPLA-UTCJRWHESA-N -1 0 195.222 0.151 10 0 ACAERM COc1nc(=O)[n-]c(OC)c1C 258518719 573875145 /nfs/dbraw/zinc/87/51/45/573875145.db2.gz LYZAAZOHMRHPRN-UHFFFAOYSA-N -1 0 170.168 0.508 10 0 ACAERM CN(CC(=O)[O-])C(=O)N1CCCC1 36723554 573875289 /nfs/dbraw/zinc/87/52/89/573875289.db2.gz LVCUSOCCZHBZFZ-UHFFFAOYSA-N -1 0 186.211 0.219 10 0 ACAERM CC(C)[C@@H]1C[C@]1(NC=O)C(=O)[O-] 238163445 573875380 /nfs/dbraw/zinc/87/53/80/573875380.db2.gz XQJZHIRPTWUKCX-POYBYMJQSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)N1CC(C(=O)[O-])C1 84407924 573875398 /nfs/dbraw/zinc/87/53/98/573875398.db2.gz KRDAITWTBCJZDQ-FSPLSTOPSA-N -1 0 198.222 0.121 10 0 ACAERM COC(=O)C[C@H]([NH3+])C1OC=CC1=O 238365321 573875410 /nfs/dbraw/zinc/87/54/10/573875410.db2.gz MKOFNJYYMINRQU-YFKPBYRVSA-N -1 0 185.179 0.548 10 0 ACAERM CC1=C2C(=O)NC(=S)N2C(=O)CC1 238175799 573877218 /nfs/dbraw/zinc/87/72/18/573877218.db2.gz GCBYIWQIHXLMHQ-UHFFFAOYSA-N -1 0 196.231 0.298 10 0 ACAERM Cc1cc(C)n2nnc(C(=O)[O-])c2n1 80132068 573877261 /nfs/dbraw/zinc/87/72/61/573877261.db2.gz YNRUFJDMGMRJKL-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM CC1(C)CC(=O)C(=S)N1 238176130 573877324 /nfs/dbraw/zinc/87/73/24/573877324.db2.gz YXLLUTXNURAUFG-UHFFFAOYSA-N -1 0 143.211 0.655 10 0 ACAERM CC(=O)N(C)c1ccc(C(=O)[O-])nc1 258983317 573877337 /nfs/dbraw/zinc/87/73/37/573877337.db2.gz AWWKBAWTMARCQR-UHFFFAOYSA-N -1 0 194.190 0.763 10 0 ACAERM Cc1nc(N)cnc1C(=O)[O-] 238552052 573877562 /nfs/dbraw/zinc/87/75/62/573877562.db2.gz SXZZJZZGNRHGHW-UHFFFAOYSA-N -1 0 153.141 0.065 10 0 ACAERM C/C=C\C(=O)N[C@H](C)CC(=O)[O-] 205516427 573879555 /nfs/dbraw/zinc/87/95/55/573879555.db2.gz CONPIQJPQMCUMK-KGJQDRRLSA-N -1 0 171.196 0.542 10 0 ACAERM O=C([O-])Cc1ccccc1[C@H](O)CO 258171013 573879895 /nfs/dbraw/zinc/87/98/95/573879895.db2.gz VTOIAJGHKYHOAG-SECBINFHSA-N -1 0 196.202 0.339 10 0 ACAERM NC(=O)c1ccc2c[nH]c(=O)nc2c1 238552678 573880358 /nfs/dbraw/zinc/88/03/58/573880358.db2.gz AZRDROJTYOPXRI-UHFFFAOYSA-N -1 0 189.174 0.434 10 0 ACAERM CC(=O)O[C@H](C(=O)[O-])C(F)F 238177714 573880479 /nfs/dbraw/zinc/88/04/79/573880479.db2.gz SZPIVPDEZYSJAU-VKHMYHEASA-N -1 0 168.095 0.268 10 0 ACAERM CCc1[nH]c(=O)c(C(=O)[O-])cc1N 257892489 573880555 /nfs/dbraw/zinc/88/05/55/573880555.db2.gz NPQBCXMCMMUCJA-UHFFFAOYSA-N -1 0 182.179 0.630 10 0 ACAERM O=C([O-])Cc1ccccc1[C@@H](O)CO 258171015 573880711 /nfs/dbraw/zinc/88/07/11/573880711.db2.gz VTOIAJGHKYHOAG-VIFPVBQESA-N -1 0 196.202 0.339 10 0 ACAERM CC1(C)[C@@H](O)[C@@H]1C(=O)[O-] 76572796 573880802 /nfs/dbraw/zinc/88/08/02/573880802.db2.gz QPTSZOBNEIFJEM-DMTCNVIQSA-N -1 0 130.143 0.088 10 0 ACAERM NC(=O)C[C@@H]1CCC[C@H]1C(=O)[O-] 238553426 573880867 /nfs/dbraw/zinc/88/08/67/573880867.db2.gz SCMJZCDPQKAFBJ-NTSWFWBYSA-N -1 0 171.196 0.363 10 0 ACAERM CC1CCC(NO)(C(=O)[O-])CC1 238178932 573883862 /nfs/dbraw/zinc/88/38/62/573883862.db2.gz GCYNLEFWRZHSNL-UHFFFAOYSA-N -1 0 173.212 0.999 10 0 ACAERM Cn1c(=O)oc2cccc([O-])c2c1=O 238560793 573883899 /nfs/dbraw/zinc/88/38/99/573883899.db2.gz DVFBFXUMAZBEKO-UHFFFAOYSA-N -1 0 193.158 0.197 10 0 ACAERM CC(C)c1nc(=O)[nH]n1[C@H](C)C(=O)[O-] 238177530 573883279 /nfs/dbraw/zinc/88/32/79/573883279.db2.gz KRVJORJDLJIURC-RXMQYKEDSA-N -1 0 199.210 0.340 10 0 ACAERM O=C([O-])[C@@H]1c2ccccc2C[C@@H]1O 101931711 573885228 /nfs/dbraw/zinc/88/52/28/573885228.db2.gz HLYJBRIRRUNJAC-DTWKUNHWSA-N -1 0 178.187 0.772 10 0 ACAERM O=C([O-])CC[C@@H]1CCOCC[C@@H]1O 257892884 573885499 /nfs/dbraw/zinc/88/54/99/573885499.db2.gz XLWIKFVTVAPLAJ-SFYZADRCSA-N -1 0 188.223 0.639 10 0 ACAERM CC(=O)N(C)C1(C(=O)[O-])CC1 80222488 573885585 /nfs/dbraw/zinc/88/55/85/573885585.db2.gz QQFBGUJHOWKYSA-UHFFFAOYSA-N -1 0 157.169 0.082 10 0 ACAERM Cc1c[nH]c(CO)c1CC(=O)[O-] 238554768 573885781 /nfs/dbraw/zinc/88/57/81/573885781.db2.gz DUZWSWQYUUGGJA-UHFFFAOYSA-N -1 0 169.180 0.443 10 0 ACAERM CC1=C[C@@H]2OCC(=O)[C@@H]2[C@@H](C(=O)[O-])C1 238179472 573885841 /nfs/dbraw/zinc/88/58/41/573885841.db2.gz YMQKPGILPVNLFD-XVYDVKMFSA-N -1 0 196.202 0.621 10 0 ACAERM O=c1c2c([n-]n1CCCO)COC2 257894732 573890037 /nfs/dbraw/zinc/89/00/37/573890037.db2.gz NYEDKHKNDDZMHG-UHFFFAOYSA-N -1 0 184.195 0.001 10 0 ACAERM C[C@@H]1CCC[C@H](O)[C@@H]1C(=O)[O-] 144979634 573890060 /nfs/dbraw/zinc/89/00/60/573890060.db2.gz HDVPXFJIEKYHBV-DSYKOEDSSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1CC(=O)N(C/C=C\C(=O)[O-])C1 213457425 573890064 /nfs/dbraw/zinc/89/00/64/573890064.db2.gz BFNAMKFPKPXHRR-SKRYNEFJSA-N -1 0 183.207 0.496 10 0 ACAERM CC(C)OC(=O)N[C@H](C)CC(=O)[O-] 44239168 573890105 /nfs/dbraw/zinc/89/01/05/573890105.db2.gz DZZASCVSCBECTK-ZCFIWIBFSA-N -1 0 189.211 0.984 10 0 ACAERM CCCN(C)C(=O)CC(=O)[O-] 50916354 573889497 /nfs/dbraw/zinc/88/94/97/573889497.db2.gz FTFHUUUQDFFPTP-UHFFFAOYSA-N -1 0 159.185 0.330 10 0 ACAERM C=CC(=O)N1CC[C@H](C)C[C@H]1C(=O)[O-] 80307223 573889513 /nfs/dbraw/zinc/88/95/13/573889513.db2.gz DVWOIKVTMHVNFA-YUMQZZPRSA-N -1 0 197.234 0.884 10 0 ACAERM COCc1nc(C(=O)[O-])cn1C 257894156 573889595 /nfs/dbraw/zinc/88/95/95/573889595.db2.gz MZTPQHYKZAOYSN-UHFFFAOYSA-N -1 0 170.168 0.265 10 0 ACAERM CN(Cc1ccco1)C(=O)CC(=O)[O-] 50916437 573889675 /nfs/dbraw/zinc/88/96/75/573889675.db2.gz GSSKNBMJGXVAGX-UHFFFAOYSA-N -1 0 197.190 0.713 10 0 ACAERM CC[C@H](C)N(C)C(=O)CC(=O)[O-] 50916327 573889792 /nfs/dbraw/zinc/88/97/92/573889792.db2.gz RBDDVVPNSUTBPS-LURJTMIESA-N -1 0 173.212 0.718 10 0 ACAERM CC(C)OC(=O)N[C@@H](C)CC(=O)[O-] 44239165 573893184 /nfs/dbraw/zinc/89/31/84/573893184.db2.gz DZZASCVSCBECTK-LURJTMIESA-N -1 0 189.211 0.984 10 0 ACAERM Nc1ccc(O)c(C(=O)[O-])n1 102236815 573893857 /nfs/dbraw/zinc/89/38/57/573893857.db2.gz MWUOABFZDZBXPS-UHFFFAOYSA-N -1 0 154.125 0.068 10 0 ACAERM O=COc1ccccc1C(=O)[O-] 102237281 573893310 /nfs/dbraw/zinc/89/33/10/573893310.db2.gz OJOMAYXJUJFWGZ-UHFFFAOYSA-N -1 0 166.132 0.920 10 0 ACAERM Cc1n[nH]c(CCC(=O)[O-])c1N 76597196 573893332 /nfs/dbraw/zinc/89/33/32/573893332.db2.gz MHKHUCUGIHYSAS-UHFFFAOYSA-N -1 0 169.184 0.318 10 0 ACAERM CC(C)(C)[C@H](O)[C@](C)(O)C(=O)[O-] 238181129 573893432 /nfs/dbraw/zinc/89/34/32/573893432.db2.gz XNAQYDHFBORUHB-XNCJUZBTSA-N -1 0 176.212 0.229 10 0 ACAERM O=C([O-])c1ccc(CO)cc1CO 102219997 573893446 /nfs/dbraw/zinc/89/34/46/573893446.db2.gz YLKBEJDQSLWGRG-UHFFFAOYSA-N -1 0 182.175 0.369 10 0 ACAERM CC(=O)N(Cl)[C@@H](C)C(=O)[O-] 144987991 573893549 /nfs/dbraw/zinc/89/35/49/573893549.db2.gz IBOUSGHWAXSQGL-VKHMYHEASA-N -1 0 165.576 0.462 10 0 ACAERM CCNc1ncc(C(=O)[O-])o1 257894152 573893621 /nfs/dbraw/zinc/89/36/21/573893621.db2.gz MZRSOSZDHUWHCK-UHFFFAOYSA-N -1 0 156.141 0.805 10 0 ACAERM CC(=O)N[C@](C)(C(=O)[O-])C1(C)CC1 87364632 573893714 /nfs/dbraw/zinc/89/37/14/573893714.db2.gz IJCKHSAVLWECSB-SECBINFHSA-N -1 0 185.223 0.766 10 0 ACAERM CC1(C)O[C@@H](C(=O)[O-])CC1=O 238180593 573893742 /nfs/dbraw/zinc/89/37/42/573893742.db2.gz KKWQVHVDIKGGSP-SCSAIBSYSA-N -1 0 158.153 0.208 10 0 ACAERM N[C@@H](C(=O)[O-])c1nc(C2CCC2)c[nH]1 258991321 573894970 /nfs/dbraw/zinc/89/49/70/573894970.db2.gz BBFHNOYPMWGERE-SSDOTTSWSA-N -1 0 195.222 0.762 10 0 ACAERM Cn1ncc2cc(C(=O)[O-])n(C)c21 76603026 573895104 /nfs/dbraw/zinc/89/51/04/573895104.db2.gz SYPJBXZLWSKJFT-UHFFFAOYSA-N -1 0 179.179 0.610 10 0 ACAERM O=C([O-])c1cn(-c2cc[nH]n2)cn1 76602438 573895116 /nfs/dbraw/zinc/89/51/16/573895116.db2.gz TUBXCAUDADBSLQ-UHFFFAOYSA-N -1 0 178.151 0.294 10 0 ACAERM C/C(=C/CNc1ccn(C)n1)C(=O)[O-] 235760707 573895233 /nfs/dbraw/zinc/89/52/33/573895233.db2.gz DYRDWNHEEOAPNZ-CLTKARDFSA-N -1 0 195.222 0.863 10 0 ACAERM O=C([O-])CN1C[C@@H]2CCC[C@@H]2NC1=O 257894943 573895280 /nfs/dbraw/zinc/89/52/80/573895280.db2.gz VAKVXSNMRZPHIZ-BQBZGAKWSA-N -1 0 198.222 0.265 10 0 ACAERM COC[C@@H]1C[C@@H]1C(=O)[O-] 102281523 573895305 /nfs/dbraw/zinc/89/53/05/573895305.db2.gz MEXFQILMFUCKDT-WHFBIAKZSA-N -1 0 130.143 0.354 10 0 ACAERM CC(C)Nc1ncncc1C(=O)[O-] 84446526 573895496 /nfs/dbraw/zinc/89/54/96/573895496.db2.gz FIWMYPZEQDKEAG-UHFFFAOYSA-N -1 0 181.195 0.995 10 0 ACAERM CC1=N[C@H](C(=O)[O-])S/C1=C\CO 238174517 573895499 /nfs/dbraw/zinc/89/54/99/573895499.db2.gz JQUKUTNAVOKOKV-YTGOSFIHSA-N -1 0 187.220 0.481 10 0 ACAERM CC(C)OC([O-])=NC(=O)NCl 238175107 573895605 /nfs/dbraw/zinc/89/56/05/573895605.db2.gz NINXGENQVWLARK-UHFFFAOYSA-N -1 0 180.591 0.984 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)c1cc[nH]c1 259224142 573895629 /nfs/dbraw/zinc/89/56/29/573895629.db2.gz QFNAFWSXNHWGNQ-RQJHMYQMSA-N -1 0 179.175 0.918 10 0 ACAERM CC[C@@H]1OCC[C@@H](O)[C@H]1C(=O)[O-] 76600160 573896709 /nfs/dbraw/zinc/89/67/09/573896709.db2.gz MUMVVBWVELZQCA-DSYKOEDSSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])CC[C@H]1SCC[C@@H]1O 76601540 573895957 /nfs/dbraw/zinc/89/59/57/573895957.db2.gz SBQKTUJBRRUCIT-NTSWFWBYSA-N -1 0 176.237 0.718 10 0 ACAERM CC[C@@H]1C[C@@H](O)[C@H](C(=O)[O-])CO1 76600152 573895979 /nfs/dbraw/zinc/89/59/79/573895979.db2.gz KNMHAASAGPAXFX-FSDSQADBSA-N -1 0 174.196 0.247 10 0 ACAERM CC(C)[C@H]1NC(=O)O[C@H]1C(=O)[O-] 238174012 573896076 /nfs/dbraw/zinc/89/60/76/573896076.db2.gz CHHQTJLRHFQRRJ-RFZPGFLSSA-N -1 0 173.168 0.204 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)c1cc[nH]c1 259224138 573896189 /nfs/dbraw/zinc/89/61/89/573896189.db2.gz QFNAFWSXNHWGNQ-RNFRBKRXSA-N -1 0 179.175 0.918 10 0 ACAERM CSCc1cn(C)c(C(=O)[O-])n1 258175841 573896283 /nfs/dbraw/zinc/89/62/83/573896283.db2.gz MQBWDNDDBJSJQJ-UHFFFAOYSA-N -1 0 186.236 0.981 10 0 ACAERM O=C([O-])CN1C[C@H]2CCC[C@H]2NC1=O 257894948 573896563 /nfs/dbraw/zinc/89/65/63/573896563.db2.gz VAKVXSNMRZPHIZ-RNFRBKRXSA-N -1 0 198.222 0.265 10 0 ACAERM CC1([C@](C)(NC=O)C(=O)[O-])CC1 87364675 573896634 /nfs/dbraw/zinc/89/66/34/573896634.db2.gz AWQOQPTUARFAIZ-MRVPVSSYSA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])c1cncc2nnsc12 80495474 573897842 /nfs/dbraw/zinc/89/78/42/573897842.db2.gz QWYOTMGIWIWWCC-UHFFFAOYSA-N -1 0 181.176 0.785 10 0 ACAERM CCc1onc(C(=O)[O-])c1C(=O)OC 257895006 573897876 /nfs/dbraw/zinc/89/78/76/573897876.db2.gz VBXCCZFPORHLKO-UHFFFAOYSA-N -1 0 199.162 0.722 10 0 ACAERM Cc1cc(=O)n(-c2ncccn2)[n-]1 102299139 573897938 /nfs/dbraw/zinc/89/79/38/573897938.db2.gz LIWFAOBAKRTUJB-UHFFFAOYSA-N -1 0 176.179 0.589 10 0 ACAERM CC(C)[C@H]1NC(=O)O[C@@H]1C(=O)[O-] 238173792 573897952 /nfs/dbraw/zinc/89/79/52/573897952.db2.gz CHHQTJLRHFQRRJ-UHNVWZDZSA-N -1 0 173.168 0.204 10 0 ACAERM Cc1n[nH]c2c1cc(C(=O)[O-])n2C 76603033 573897975 /nfs/dbraw/zinc/89/79/75/573897975.db2.gz NMMVWFKXJYAVIA-UHFFFAOYSA-N -1 0 179.179 0.908 10 0 ACAERM O=C(c1cc[nH]c1)[C@H]1C[C@H]1C(=O)[O-] 259224134 573898444 /nfs/dbraw/zinc/89/84/44/573898444.db2.gz QFNAFWSXNHWGNQ-NKWVEPMBSA-N -1 0 179.175 0.918 10 0 ACAERM CC(=O)n1nc(C(=O)[O-])cc1C 45793085 573898460 /nfs/dbraw/zinc/89/84/60/573898460.db2.gz ZZXXEAHLYDWWAL-UHFFFAOYSA-N -1 0 168.152 0.550 10 0 ACAERM CC(C)COC(=O)CC(=O)[O-] 44224408 573898614 /nfs/dbraw/zinc/89/86/14/573898614.db2.gz ZIWFHZFWEYRZSV-UHFFFAOYSA-N -1 0 160.169 0.660 10 0 ACAERM CC1([C@](C)(O)C(=O)[O-])CC1 87366771 573898635 /nfs/dbraw/zinc/89/86/35/573898635.db2.gz VZRVCSSIJFXSNJ-SSDOTTSWSA-N -1 0 144.170 0.622 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N1CCN=NC1=O 238190084 573900274 /nfs/dbraw/zinc/90/02/74/573900274.db2.gz AINPXIMRMDNAFE-LURJTMIESA-N -1 0 199.210 0.107 10 0 ACAERM CC1=C(C(=O)[O-])C(=O)NC1(C)C 238190021 573900530 /nfs/dbraw/zinc/90/05/30/573900530.db2.gz ZSDHPDSTCUMSCZ-UHFFFAOYSA-N -1 0 169.180 0.296 10 0 ACAERM CC[C@@](O)(C(=O)[O-])C1CCOCC1 84450927 573900582 /nfs/dbraw/zinc/90/05/82/573900582.db2.gz CLHAQGYAVSVKGO-VIFPVBQESA-N -1 0 188.223 0.639 10 0 ACAERM O=Cc1cc[nH]c1CC(=O)[O-] 45793571 573900603 /nfs/dbraw/zinc/90/06/03/573900603.db2.gz XYCTVJPJRBNDNE-UHFFFAOYSA-N -1 0 153.137 0.454 10 0 ACAERM O=C([O-])c1nc2[nH]ccc(=S)n2n1 80405867 573900824 /nfs/dbraw/zinc/90/08/24/573900824.db2.gz SNRJGGRDSAMODC-UHFFFAOYSA-N -1 0 196.191 0.111 10 0 ACAERM CC(C)(O)[C@H]1CC[C@](C)(C(=O)[O-])O1 238190879 573900827 /nfs/dbraw/zinc/90/08/27/573900827.db2.gz NNUMSWLIROQONO-HZGVNTEJSA-N -1 0 188.223 0.780 10 0 ACAERM O=C([O-])Cc1cccc2no[n+]([O-])c12 257902847 573900864 /nfs/dbraw/zinc/90/08/64/573900864.db2.gz YZSNWNLVMNXRHQ-UHFFFAOYSA-N -1 0 194.146 0.088 10 0 ACAERM O=C1CC2(CCCC2)[C@H](C(=O)[O-])N1 76607810 573900938 /nfs/dbraw/zinc/90/09/38/573900938.db2.gz CSXQGJIMLSFYHZ-ZETCQYMHSA-N -1 0 183.207 0.520 10 0 ACAERM NOC[C@H](C(=O)[O-])C1CCCC1 257902691 573901849 /nfs/dbraw/zinc/90/18/49/573901849.db2.gz PCDKSKDMFMTZPI-ZETCQYMHSA-N -1 0 173.212 0.768 10 0 ACAERM CC(C)(O)[C@H]1CC[C@@H](C(=O)[O-])O1 238190526 573901962 /nfs/dbraw/zinc/90/19/62/573901962.db2.gz AIRCJJONETXDDE-NTSWFWBYSA-N -1 0 174.196 0.390 10 0 ACAERM NOC[C@@H](C(=O)[O-])C1CCCC1 257902690 573902065 /nfs/dbraw/zinc/90/20/65/573902065.db2.gz PCDKSKDMFMTZPI-SSDOTTSWSA-N -1 0 173.212 0.768 10 0 ACAERM CC(C)(O)[C@H]1CC[C@@](C)(C(=O)[O-])O1 238190631 573902115 /nfs/dbraw/zinc/90/21/15/573902115.db2.gz NNUMSWLIROQONO-MUWHJKNJSA-N -1 0 188.223 0.780 10 0 ACAERM CC(C)(O)[C@H]1CC[C@H](C(=O)[O-])O1 238190756 573902202 /nfs/dbraw/zinc/90/22/02/573902202.db2.gz AIRCJJONETXDDE-PHDIDXHHSA-N -1 0 174.196 0.390 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N1CC(C)(C)C1=O 238190052 573902362 /nfs/dbraw/zinc/90/23/62/573902362.db2.gz NGMLDVUFUOJUOE-ZETCQYMHSA-N -1 0 199.250 0.964 10 0 ACAERM CC1(C)SC(=S)[N-][C@H]1NO 238193116 573904228 /nfs/dbraw/zinc/90/42/28/573904228.db2.gz XGXGZTCBOMSOLQ-VKHMYHEASA-N -1 0 178.282 0.691 10 0 ACAERM O=C1CNc2c(cccc2C(=O)[O-])O1 259229680 573904242 /nfs/dbraw/zinc/90/42/42/573904242.db2.gz MKLRTZGPJSBPNW-UHFFFAOYSA-N -1 0 193.158 0.716 10 0 ACAERM CC1(C)O[C@](C)(C(=O)[O-])CC[C@@H]1O 238191202 573904265 /nfs/dbraw/zinc/90/42/65/573904265.db2.gz XRMPGSBPTZFTFC-RCOVLWMOSA-N -1 0 188.223 0.780 10 0 ACAERM CN(C(=O)/C=C/C(=O)[O-])c1cc[nH]c1 258996757 573904269 /nfs/dbraw/zinc/90/42/69/573904269.db2.gz QQSGJQMCZTVAIO-NSCUHMNNSA-N -1 0 194.190 0.618 10 0 ACAERM CC1=C(C(=O)[O-])C[C@@H](O)CC1 238191088 573904393 /nfs/dbraw/zinc/90/43/93/573904393.db2.gz NANMUANJNPPFDY-LURJTMIESA-N -1 0 156.181 0.932 10 0 ACAERM CC1=C(C(=O)[O-])C[C@H](O)CC1 238191286 573904444 /nfs/dbraw/zinc/90/44/44/573904444.db2.gz NANMUANJNPPFDY-ZCFIWIBFSA-N -1 0 156.181 0.932 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](O)C[C@@](C)(O)C1 238192175 573904457 /nfs/dbraw/zinc/90/44/57/573904457.db2.gz OKPDLYWRWGQVHY-MUWHJKNJSA-N -1 0 186.207 0.293 10 0 ACAERM COc1nc(C(=O)[O-])[nH]c(=O)c1C 257903835 573904615 /nfs/dbraw/zinc/90/46/15/573904615.db2.gz PIMSPXZLZVVJNV-UHFFFAOYSA-N -1 0 184.151 0.197 10 0 ACAERM CCC[C@@H]1C[C@H]1NC(=O)/C=C\C(=O)[O-] 308461379 573904628 /nfs/dbraw/zinc/90/46/28/573904628.db2.gz CCLSJDNZVVHSEE-ILFIBXKGSA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])Cc1cn2cc(O)ccc2n1 257896119 573904730 /nfs/dbraw/zinc/90/47/30/573904730.db2.gz XZPAGZRIAOLZRR-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM O=C([O-])CNCC(=O)c1ccccc1 41611542 573904733 /nfs/dbraw/zinc/90/47/33/573904733.db2.gz YFBKKCXYXVILQI-UHFFFAOYSA-N -1 0 193.202 0.544 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](O)C[C@](C)(O)C1 238191893 573904767 /nfs/dbraw/zinc/90/47/67/573904767.db2.gz OKPDLYWRWGQVHY-IMTBSYHQSA-N -1 0 186.207 0.293 10 0 ACAERM O=c1nc(C[C@H]2CCCOC2)[n-]o1 258178943 573904811 /nfs/dbraw/zinc/90/48/11/573904811.db2.gz XXDGHMIDRHBRHM-ZCFIWIBFSA-N -1 0 184.195 0.744 10 0 ACAERM CC1(C)O[C@]12O[C@]2(C)C(=O)[O-] 238191772 573904954 /nfs/dbraw/zinc/90/49/54/573904954.db2.gz HSTFWHLJYZQAEW-RQJHMYQMSA-N -1 0 158.153 0.365 10 0 ACAERM O=C([O-])[C@H](CO)c1ccccc1O 258451038 573906231 /nfs/dbraw/zinc/90/62/31/573906231.db2.gz XJBDRESIEALDCX-SSDOTTSWSA-N -1 0 182.175 0.553 10 0 ACAERM Cc1ccn2c(CC(=O)[O-])nnc2c1 87417936 573906906 /nfs/dbraw/zinc/90/69/06/573906906.db2.gz GIAWTFCXXXBIIR-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)C(C)(C)[C@H]2O1 238191635 573906257 /nfs/dbraw/zinc/90/62/57/573906257.db2.gz JYDJSUWIUDAFTJ-MRVPVSSYSA-N -1 0 197.190 0.527 10 0 ACAERM O=CNc1nc(C(=O)[O-])cs1 80720144 573906336 /nfs/dbraw/zinc/90/63/36/573906336.db2.gz LBHFPCVCWMUAIZ-UHFFFAOYSA-N -1 0 172.165 0.410 10 0 ACAERM Cc1ccc(N[C@@H]2C[C@H]2C(=O)[O-])nn1 259228613 573906472 /nfs/dbraw/zinc/90/64/72/573906472.db2.gz JUVUJIFHNYUCOM-RNFRBKRXSA-N -1 0 193.206 0.670 10 0 ACAERM Cc1cc([C@H](C)C(=O)[O-])n(C)n1 642822574 573906585 /nfs/dbraw/zinc/90/65/85/573906585.db2.gz GXEFVICEQBISPS-LURJTMIESA-N -1 0 168.196 0.544 10 0 ACAERM CN1C[C@](C)(CCC(=O)[O-])OC1=O 258177845 573906725 /nfs/dbraw/zinc/90/67/25/573906725.db2.gz ZIMFZEDDVCFZSZ-QMMMGPOBSA-N -1 0 187.195 0.692 10 0 ACAERM CC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 80815607 573908327 /nfs/dbraw/zinc/90/83/27/573908327.db2.gz HYILWFYAUMCTTP-WHFBIAKZSA-N -1 0 128.127 0.296 10 0 ACAERM CC1=C(C)[C@@H](C(=O)[O-])OC1=O 238193547 573908356 /nfs/dbraw/zinc/90/83/56/573908356.db2.gz FSPOLGBTHCEWKZ-YFKPBYRVSA-N -1 0 156.137 0.333 10 0 ACAERM C[C@@H]1C[C@@H](O)CC[C@@H]1C(=O)[O-] 80731937 573908651 /nfs/dbraw/zinc/90/86/51/573908651.db2.gz NNTDVOKFZOQFOC-VQVTYTSYSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@@H]1CC(=O)[C@@H](CC(=O)[O-])CO1 76631303 573908659 /nfs/dbraw/zinc/90/86/59/573908659.db2.gz WLJABLRRJNFGRE-NKWVEPMBSA-N -1 0 186.207 0.845 10 0 ACAERM CC1=C(C)C(=O)O[C@H](C(=O)[O-])C1 238193605 573908660 /nfs/dbraw/zinc/90/86/60/573908660.db2.gz JLNFJXRZFILOOM-LURJTMIESA-N -1 0 170.164 0.723 10 0 ACAERM CC1(C)SC=C(C(=O)[O-])NC1=O 238193430 573908663 /nfs/dbraw/zinc/90/86/63/573908663.db2.gz HBPQVXBSYQQIPJ-UHFFFAOYSA-N -1 0 187.220 0.554 10 0 ACAERM CCNC(=O)c1cncc(C(=O)[O-])c1 257896950 573908705 /nfs/dbraw/zinc/90/87/05/573908705.db2.gz YCCXMFQVHKSYAV-UHFFFAOYSA-N -1 0 194.190 0.530 10 0 ACAERM Cc1cc(CC(=O)[O-])cc(O)c1N 80724800 573908812 /nfs/dbraw/zinc/90/88/12/573908812.db2.gz BKQRJOCAUWWGCW-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM CCn1ncc(CCC(=O)[O-])c1OC 257897027 573908832 /nfs/dbraw/zinc/90/88/32/573908832.db2.gz HBZPASIAUVIQIO-UHFFFAOYSA-N -1 0 198.222 0.929 10 0 ACAERM COC(=O)C1=CCC[C@H]1CC(=O)[O-] 238380344 573909157 /nfs/dbraw/zinc/90/91/57/573909157.db2.gz KMDWFIFNLKIPSM-LURJTMIESA-N -1 0 184.191 0.971 10 0 ACAERM CC[C@H]1CC(=O)[C@@H](CC(=O)[O-])CO1 76631304 573909221 /nfs/dbraw/zinc/90/92/21/573909221.db2.gz WLJABLRRJNFGRE-BQBZGAKWSA-N -1 0 186.207 0.845 10 0 ACAERM C[C@@]1(C(=O)[O-])COC[C@@H]1F 258521299 573909257 /nfs/dbraw/zinc/90/92/57/573909257.db2.gz MILYUQPWAFWPFJ-UJURSFKZSA-N -1 0 148.133 0.446 10 0 ACAERM O=C([O-])c1cnoc1C[C@H]1CCOC1 259232513 573909870 /nfs/dbraw/zinc/90/98/70/573909870.db2.gz MPGGFVMGHBBJMY-ZCFIWIBFSA-N -1 0 197.190 0.952 10 0 ACAERM CC(C)N(CC(=O)[O-])c1ccncn1 44375023 573909882 /nfs/dbraw/zinc/90/98/82/573909882.db2.gz AXPZDMOMVLIFJB-UHFFFAOYSA-N -1 0 195.222 0.776 10 0 ACAERM CC1=C(C)C(=O)O[C@@H](C(=O)[O-])C1 238193469 573909930 /nfs/dbraw/zinc/90/99/30/573909930.db2.gz JLNFJXRZFILOOM-ZCFIWIBFSA-N -1 0 170.164 0.723 10 0 ACAERM CC(C)(C)N1NC(=CC(=O)[O-])CC1=O 257896354 573910640 /nfs/dbraw/zinc/91/06/40/573910640.db2.gz VGBIVDTYDJACCM-UHFFFAOYSA-N -1 0 198.222 0.971 10 0 ACAERM Cc1ccc(N[C@H]2C[C@@H]2C(=O)[O-])nn1 259228611 573910002 /nfs/dbraw/zinc/91/00/02/573910002.db2.gz JUVUJIFHNYUCOM-BQBZGAKWSA-N -1 0 193.206 0.670 10 0 ACAERM COCCC(F)(F)C(=O)[O-] 258453374 573910097 /nfs/dbraw/zinc/91/00/97/573910097.db2.gz GGLOIGMVHSRLKY-UHFFFAOYSA-N -1 0 154.112 0.743 10 0 ACAERM O=C([O-])C1(Cc2ccccn2)COC1 259232083 573910345 /nfs/dbraw/zinc/91/03/45/573910345.db2.gz VCWNGGBVHIGNFD-UHFFFAOYSA-N -1 0 193.202 0.725 10 0 ACAERM Cc1ccccc1[C@H](NC=O)C(=O)[O-] 84703860 573910429 /nfs/dbraw/zinc/91/04/29/573910429.db2.gz XQLGSRZTNIMEPS-VIFPVBQESA-N -1 0 193.202 0.867 10 0 ACAERM CC[C@@H]1CC(=O)[C@H](CC(=O)[O-])CO1 76631295 573910847 /nfs/dbraw/zinc/91/08/47/573910847.db2.gz WLJABLRRJNFGRE-RNFRBKRXSA-N -1 0 186.207 0.845 10 0 ACAERM O=C([O-])c1cccn2cc(CO)nc12 258453415 573911014 /nfs/dbraw/zinc/91/10/14/573911014.db2.gz GIZGCOSRGWDTTE-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM C[C@]1(C(=O)[O-])COC[C@@H]1F 258521296 573911251 /nfs/dbraw/zinc/91/12/51/573911251.db2.gz MILYUQPWAFWPFJ-NJGYIYPDSA-N -1 0 148.133 0.446 10 0 ACAERM Nc1c(Cl)cnn1CC(=O)[O-] 87418953 573913486 /nfs/dbraw/zinc/91/34/86/573913486.db2.gz FHOHTSQFFFZJRD-UHFFFAOYSA-N -1 0 175.575 0.203 10 0 ACAERM O=c1[n-]nc(C[C@H]2CCCCO2)o1 87420140 573913528 /nfs/dbraw/zinc/91/35/28/573913528.db2.gz JGUAXMHWEZTZQF-ZCFIWIBFSA-N -1 0 184.195 0.887 10 0 ACAERM CC(=O)[C@@H]1C[C@H]1C(=O)[O-] 80815615 573913566 /nfs/dbraw/zinc/91/35/66/573913566.db2.gz HYILWFYAUMCTTP-CRCLSJGQSA-N -1 0 128.127 0.296 10 0 ACAERM O=C([O-])C(=O)C[C@H]1CCCOC1 84718484 573912793 /nfs/dbraw/zinc/91/27/93/573912793.db2.gz BRBCPMNHFOKRFE-ZCFIWIBFSA-N -1 0 172.180 0.457 10 0 ACAERM O=Cc1nnc2c([O-])cccn12 258453388 573912837 /nfs/dbraw/zinc/91/28/37/573912837.db2.gz GHCWWLGTXZIDRV-UHFFFAOYSA-N -1 0 163.136 0.247 10 0 ACAERM CCCc1cnnc(C(=O)[O-])n1 258453434 573912859 /nfs/dbraw/zinc/91/28/59/573912859.db2.gz GHZZBGMTXHKBKA-UHFFFAOYSA-N -1 0 167.168 0.522 10 0 ACAERM O=C([O-])CN1C(=O)N[C@@H]2CCC[C@@H]21 257898049 573913060 /nfs/dbraw/zinc/91/30/60/573913060.db2.gz OKWYTFLBZMFRJS-RITPCOANSA-N -1 0 184.195 0.017 10 0 ACAERM C[C@@H]1C[C@H](O)CC[C@@H]1C(=O)[O-] 80731928 573913094 /nfs/dbraw/zinc/91/30/94/573913094.db2.gz NNTDVOKFZOQFOC-QYNIQEEDSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])CN1C(=O)N[C@@H]2CCC[C@H]21 257898047 573913128 /nfs/dbraw/zinc/91/31/28/573913128.db2.gz OKWYTFLBZMFRJS-PHDIDXHHSA-N -1 0 184.195 0.017 10 0 ACAERM O=C([O-])C(=O)C[C@@H]1CCCOC1 84718485 573913289 /nfs/dbraw/zinc/91/32/89/573913289.db2.gz BRBCPMNHFOKRFE-LURJTMIESA-N -1 0 172.180 0.457 10 0 ACAERM O=C([O-])CN1C(=O)NC[C@@H]2CCC[C@H]21 257897372 573913441 /nfs/dbraw/zinc/91/34/41/573913441.db2.gz VKEDSRAJMQNZSR-NKWVEPMBSA-N -1 0 198.222 0.265 10 0 ACAERM CC(=O)[C@H]1C[C@@H]1C(=O)[O-] 80815611 573913452 /nfs/dbraw/zinc/91/34/52/573913452.db2.gz HYILWFYAUMCTTP-UHNVWZDZSA-N -1 0 128.127 0.296 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1c1ncccn1 259236480 573916428 /nfs/dbraw/zinc/91/64/28/573916428.db2.gz PNAMJFABYOGTIO-PHDIDXHHSA-N -1 0 164.164 0.665 10 0 ACAERM O=c1[nH]cc2cccc([O-])n12 258457091 573916524 /nfs/dbraw/zinc/91/65/24/573916524.db2.gz GPMCPNFLUGZOQH-UHFFFAOYSA-N -1 0 150.137 0.746 10 0 ACAERM CC1(C)O[C@@](C)(C(=O)[O-])CC[C@@H]1O 238185263 573916575 /nfs/dbraw/zinc/91/65/75/573916575.db2.gz XRMPGSBPTZFTFC-IMTBSYHQSA-N -1 0 188.223 0.780 10 0 ACAERM CCn1nc2c(c1C(=O)[O-])COC2 257899398 573916727 /nfs/dbraw/zinc/91/67/27/573916727.db2.gz OSGOFTJIMHWPQG-UHFFFAOYSA-N -1 0 182.179 0.631 10 0 ACAERM O=C1CC(C(=O)[O-])(C2CCOCC2)C1 258180387 573916784 /nfs/dbraw/zinc/91/67/84/573916784.db2.gz UYWDGARLIMYJFY-UHFFFAOYSA-N -1 0 198.218 0.847 10 0 ACAERM O=C([O-])CC[C@H]1CC[C@H](C(=O)[O-])[NH2+]1 215856227 573917042 /nfs/dbraw/zinc/91/70/42/573917042.db2.gz ZASXUESHZGBSOD-PHDIDXHHSA-N -1 0 187.195 0.056 10 0 ACAERM CN1C(=O)O[C@@H]2CC[C@H](C(=O)[O-])C[C@@H]21 258180301 573917190 /nfs/dbraw/zinc/91/71/90/573917190.db2.gz UXXDRRDPIYIWMZ-LYFYHCNISA-N -1 0 199.206 0.690 10 0 ACAERM CCn1nc(COC)cc1C(=O)[O-] 257899080 573919060 /nfs/dbraw/zinc/91/90/60/573919060.db2.gz KGIAOXJRRPZPBJ-UHFFFAOYSA-N -1 0 184.195 0.748 10 0 ACAERM CC1=CS[C@@H]2CC(=O)N2[C@H]1C(=O)[O-] 197128948 573919130 /nfs/dbraw/zinc/91/91/30/573919130.db2.gz CYKWNCDCFKIDDP-RNFRBKRXSA-N -1 0 199.231 0.649 10 0 ACAERM CN(C(=O)/C=C/C(=O)[O-])c1ccc[nH]1 259009363 573918299 /nfs/dbraw/zinc/91/82/99/573918299.db2.gz RRASANXPWPBRIO-SNAWJCMRSA-N -1 0 194.190 0.618 10 0 ACAERM CC[C@@H](C)[NH2+]Cc1n[nH]c(=O)[n-]1 42040250 573918387 /nfs/dbraw/zinc/91/83/87/573918387.db2.gz HYQTZWGPLDDKSO-RXMQYKEDSA-N -1 0 170.216 0.398 10 0 ACAERM CC[C@](C)(CO)[N-]C(=O)C(F)(F)F 80879638 573918403 /nfs/dbraw/zinc/91/84/03/573918403.db2.gz FLHLFPSRHSHLOS-ZCFIWIBFSA-N -1 0 199.172 0.826 10 0 ACAERM CN1C(=O)O[C@@H]2CC[C@@H](C(=O)[O-])C[C@H]21 258180297 573918578 /nfs/dbraw/zinc/91/85/78/573918578.db2.gz UXXDRRDPIYIWMZ-FSDSQADBSA-N -1 0 199.206 0.690 10 0 ACAERM CC(C)[C@@H]1C(=O)OC[C@H]1CC(=O)[O-] 238186688 573918583 /nfs/dbraw/zinc/91/85/83/573918583.db2.gz WXNKOXLWEMPWCY-SVRRBLITSA-N -1 0 186.207 0.906 10 0 ACAERM CC(C)(O)[C@@H]1CC[C@H](C(=O)[O-])O1 238185914 573918652 /nfs/dbraw/zinc/91/86/52/573918652.db2.gz AIRCJJONETXDDE-RITPCOANSA-N -1 0 174.196 0.390 10 0 ACAERM CC(C)[C@@H]1C(=O)NC(=O)[C@H]1CC(=O)[O-] 238186523 573918858 /nfs/dbraw/zinc/91/88/58/573918858.db2.gz VWQZINYLPIKLDL-FSPLSTOPSA-N -1 0 199.206 0.006 10 0 ACAERM CC(C)(C)[C@@H](CON)C(=O)[O-] 258455155 573918975 /nfs/dbraw/zinc/91/89/75/573918975.db2.gz GNHJPOQYGDZFSC-YFKPBYRVSA-N -1 0 161.201 0.624 10 0 ACAERM O=C([O-])[C@@H](O)Oc1ccccc1 80856445 573919013 /nfs/dbraw/zinc/91/90/13/573919013.db2.gz UXWHGEBSCAHINE-QMMMGPOBSA-N -1 0 168.148 0.468 10 0 ACAERM O=C([O-])c1ncn2c1[C@@H](O)CCC2 258180863 573919015 /nfs/dbraw/zinc/91/90/15/573919015.db2.gz IKSDVMSDBNLFQS-YFKPBYRVSA-N -1 0 182.179 0.409 10 0 ACAERM CC1(C)O[C@@]12O[C@@]2(C)C(=O)[O-] 238186012 573919046 /nfs/dbraw/zinc/91/90/46/573919046.db2.gz HSTFWHLJYZQAEW-NKWVEPMBSA-N -1 0 158.153 0.365 10 0 ACAERM O=C([O-])CN1O[C@@H](C2CC2)CC1=O 257901373 573921084 /nfs/dbraw/zinc/92/10/84/573921084.db2.gz OWYRCQLNGDRHRZ-ZCFIWIBFSA-N -1 0 185.179 0.014 10 0 ACAERM O=C([O-])CN1C(=O)OC[C@H]2CCC[C@H]21 257901111 573921113 /nfs/dbraw/zinc/92/11/13/573921113.db2.gz VTCQZVGFBDKRHH-RNFRBKRXSA-N -1 0 199.206 0.692 10 0 ACAERM Cc1cnc(CN/C=C/C(=O)[O-])cn1 235803666 573920563 /nfs/dbraw/zinc/92/05/63/573920563.db2.gz CXAAOMGUHQSXGT-NSCUHMNNSA-N -1 0 193.206 0.473 10 0 ACAERM CC1(C)O[C@@]12O[C@]2(C)C(=O)[O-] 238186054 573920569 /nfs/dbraw/zinc/92/05/69/573920569.db2.gz HSTFWHLJYZQAEW-RNFRBKRXSA-N -1 0 158.153 0.365 10 0 ACAERM Cc1nc(C(=O)Nc2cnoc2)n[nH]1 87448995 573920611 /nfs/dbraw/zinc/92/06/11/573920611.db2.gz VSINFLFCPHGGMD-UHFFFAOYSA-N -1 0 193.166 0.353 10 0 ACAERM CC1=C[C@H]2C[C@@H](C(=O)[O-])[C@@H]1O2 145085662 573920765 /nfs/dbraw/zinc/92/07/65/573920765.db2.gz VOSXHXBMKCZCLV-RRKCRQDMSA-N -1 0 154.165 0.805 10 0 ACAERM O=C([O-])CN1C(=O)OC[C@@H]2CCC[C@@H]21 257901109 573921026 /nfs/dbraw/zinc/92/10/26/573921026.db2.gz VTCQZVGFBDKRHH-BQBZGAKWSA-N -1 0 199.206 0.692 10 0 ACAERM O=S(=O)([O-])CC1CCOCC1 145078198 573922107 /nfs/dbraw/zinc/92/21/07/573922107.db2.gz FJWMSXVMUSANDJ-UHFFFAOYSA-N -1 0 180.225 0.301 10 0 ACAERM Cc1noc(C)c1CN/C=C/C(=O)[O-] 235805826 573922154 /nfs/dbraw/zinc/92/21/54/573922154.db2.gz GEORRXJUKPKDMK-ONEGZZNKSA-N -1 0 196.206 0.979 10 0 ACAERM O=C([O-])CN1C(=O)OC[C@H]2CCC[C@@H]21 257901113 573922483 /nfs/dbraw/zinc/92/24/83/573922483.db2.gz VTCQZVGFBDKRHH-RQJHMYQMSA-N -1 0 199.206 0.692 10 0 ACAERM Nc1cnc2nc(C(=O)[O-])cn2c1 84857997 573922694 /nfs/dbraw/zinc/92/26/94/573922694.db2.gz XOABRCGUSUSGOF-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM NC(=O)N1CCCCC[C@@H]1C(=O)[O-] 80988896 573922704 /nfs/dbraw/zinc/92/27/04/573922704.db2.gz IZCCMHFCLCUSKT-ZCFIWIBFSA-N -1 0 186.211 0.394 10 0 ACAERM O=C([O-])c1cccn1CCO 84888443 573922837 /nfs/dbraw/zinc/92/28/37/573922837.db2.gz KYSQQSVJFOPIAU-UHFFFAOYSA-N -1 0 155.153 0.179 10 0 ACAERM Cc1nc(CC(=O)[O-])c(N)s1 84855874 573923744 /nfs/dbraw/zinc/92/37/44/573923744.db2.gz XBVQLTMSHSVUQV-UHFFFAOYSA-N -1 0 172.209 0.661 10 0 ACAERM CCc1ccnc([C@H]([NH3+])CC(=O)[O-])n1 259010159 573923989 /nfs/dbraw/zinc/92/39/89/573923989.db2.gz FBXBZGHREOYHCI-SSDOTTSWSA-N -1 0 195.222 0.514 10 0 ACAERM CC(C)C(=O)C1=NNC[C@@]1(C)C(=O)[O-] 238187882 573924029 /nfs/dbraw/zinc/92/40/29/573924029.db2.gz WMBFEBINDJCSQK-SECBINFHSA-N -1 0 198.222 0.262 10 0 ACAERM CCc1ccnc([C@@H]([NH3+])CC(=O)[O-])n1 259010161 573924036 /nfs/dbraw/zinc/92/40/36/573924036.db2.gz FBXBZGHREOYHCI-ZETCQYMHSA-N -1 0 195.222 0.514 10 0 ACAERM CC(C)C[C@@H]([NH2+]CC(=O)[O-])C(=O)[O-] 211600946 573930026 /nfs/dbraw/zinc/93/00/26/573930026.db2.gz GMJKDYXVGSEHNB-ZCFIWIBFSA-N -1 0 189.211 0.160 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2[C@@H](O)CCC[C@@H]21 258522723 573930153 /nfs/dbraw/zinc/93/01/53/573930153.db2.gz MKLYKTNVLDBOPS-HSNKUXOKSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2[C@H](O)CCC[C@H]21 258522729 573930165 /nfs/dbraw/zinc/93/01/65/573930165.db2.gz MKLYKTNVLDBOPS-ULAWRXDQSA-N -1 0 170.208 0.868 10 0 ACAERM Cc1nn(C)cc1[N-]c1nnc(N)o1 235808768 573930213 /nfs/dbraw/zinc/93/02/13/573930213.db2.gz HMLUZXDOMSGFKK-UHFFFAOYSA-N -1 0 194.198 0.437 10 0 ACAERM CC1(C)[C@@H](C(N)=O)C[C@H]1C(=O)[O-] 238198980 573930248 /nfs/dbraw/zinc/93/02/48/573930248.db2.gz KQJNYKCEJKVPFC-UHNVWZDZSA-N -1 0 171.196 0.219 10 0 ACAERM CC(C)C1=NC[C@H](CC(=O)[O-])O1 257908050 573930484 /nfs/dbraw/zinc/93/04/84/573930484.db2.gz ABUZWYNCZPKAPK-LURJTMIESA-N -1 0 171.196 0.914 10 0 ACAERM O=C([O-])[C@@H](CC1CC1)N1CCNC1=O 308471004 573930488 /nfs/dbraw/zinc/93/04/88/573930488.db2.gz JIAGAUVFWZLLKH-SSDOTTSWSA-N -1 0 198.222 0.265 10 0 ACAERM CC1=C(C)C[C@](C(N)=O)(C(=O)[O-])OC1 238199067 573930516 /nfs/dbraw/zinc/93/05/16/573930516.db2.gz JDMXSWUXSKNCTC-VIFPVBQESA-N -1 0 199.206 0.052 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](c2ccco2)CN1 87505514 573930521 /nfs/dbraw/zinc/93/05/21/573930521.db2.gz NNHFFNFKJMTZBT-POYBYMJQSA-N -1 0 197.190 0.394 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](c2ccco2)CN1 87505520 573930560 /nfs/dbraw/zinc/93/05/60/573930560.db2.gz NNHFFNFKJMTZBT-HTRCEHHLSA-N -1 0 197.190 0.394 10 0 ACAERM C[C@H](Cc1cccc(=O)n1C)C(=O)[O-] 257905247 573931924 /nfs/dbraw/zinc/93/19/24/573931924.db2.gz ZHYMTXVUWAFJGD-SSDOTTSWSA-N -1 0 195.218 0.649 10 0 ACAERM CN(C(=O)NC/C=C\C(=O)[O-])C1CC1 308465781 573932086 /nfs/dbraw/zinc/93/20/86/573932086.db2.gz GWJDKEBVAIPQOC-IHWYPQMZSA-N -1 0 198.222 0.431 10 0 ACAERM CC(C)[C@@H](C)CN1C(=O)[N-]C(=O)C1=O 81107988 573932255 /nfs/dbraw/zinc/93/22/55/573932255.db2.gz QVKGRRYSGKQZAV-LURJTMIESA-N -1 0 198.222 0.357 10 0 ACAERM C[C@@H](CC(=O)[O-])N1C[C@@H](C)NC1=O 259242422 573932324 /nfs/dbraw/zinc/93/23/24/573932324.db2.gz CZLKYXSZLJILEU-RITPCOANSA-N -1 0 186.211 0.263 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](c2ccco2)CN1 87505512 573933790 /nfs/dbraw/zinc/93/37/90/573933790.db2.gz NNHFFNFKJMTZBT-XPUUQOCRSA-N -1 0 197.190 0.394 10 0 ACAERM C[C@]1(CCC(=O)[O-])CNC(=O)O1 257904700 573933105 /nfs/dbraw/zinc/93/31/05/573933105.db2.gz HTZBWYFLNHDAGB-ZETCQYMHSA-N -1 0 173.168 0.350 10 0 ACAERM COC[C@@](O)(C(=O)[O-])C(C)C 87498485 573933221 /nfs/dbraw/zinc/93/32/21/573933221.db2.gz AKTDOXUVGVVVDI-ZETCQYMHSA-N -1 0 162.185 0.105 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1n1cccn1 258460377 573933246 /nfs/dbraw/zinc/93/32/46/573933246.db2.gz HAHFSWRWHXUXCK-NTSWFWBYSA-N -1 0 152.153 0.529 10 0 ACAERM CC[C@H](CC(=O)[O-])N1CCCC1=O 127744686 573933363 /nfs/dbraw/zinc/93/33/63/573933363.db2.gz VDPBOXGXDHKUJP-SSDOTTSWSA-N -1 0 185.223 0.862 10 0 ACAERM C[C@@]1(CCC(=O)[O-])CNC(=O)O1 257904698 573933404 /nfs/dbraw/zinc/93/34/04/573933404.db2.gz HTZBWYFLNHDAGB-SSDOTTSWSA-N -1 0 173.168 0.350 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1n1cccn1 258460381 573933455 /nfs/dbraw/zinc/93/34/55/573933455.db2.gz HAHFSWRWHXUXCK-PHDIDXHHSA-N -1 0 152.153 0.529 10 0 ACAERM CC1(C)SC(=S)[N-][C@@H]1O 81128523 573933498 /nfs/dbraw/zinc/93/34/98/573933498.db2.gz DXHZAMZCVGRART-GSVOUGTGSA-N -1 0 163.267 0.705 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2[C@@H]1CCC[C@H]2O 258522727 573933561 /nfs/dbraw/zinc/93/35/61/573933561.db2.gz MKLYKTNVLDBOPS-RULNZFCNSA-N -1 0 170.208 0.868 10 0 ACAERM COC[C@](O)(C(=O)[O-])C(C)C 87498488 573933615 /nfs/dbraw/zinc/93/36/15/573933615.db2.gz AKTDOXUVGVVVDI-SSDOTTSWSA-N -1 0 162.185 0.105 10 0 ACAERM CC(C)[C@@H](C)c1c([O-])[nH]c(=O)[nH]c1=O 238196112 573933629 /nfs/dbraw/zinc/93/36/29/573933629.db2.gz HLDVOKSBYLVVCR-RXMQYKEDSA-N -1 0 198.222 0.261 10 0 ACAERM CC(C)(C(=O)[O-])c1nccnn1 258522675 573933646 /nfs/dbraw/zinc/93/36/46/573933646.db2.gz MJOJVRHESGMAFD-UHFFFAOYSA-N -1 0 167.168 0.234 10 0 ACAERM C[C@@H](Cc1cccc(=O)n1C)C(=O)[O-] 257905249 573933663 /nfs/dbraw/zinc/93/36/63/573933663.db2.gz ZHYMTXVUWAFJGD-ZETCQYMHSA-N -1 0 195.218 0.649 10 0 ACAERM CC(C)N1C(=O)C[C@H](C(=O)[O-])C12CC2 257905382 573933737 /nfs/dbraw/zinc/93/37/37/573933737.db2.gz ZKTNQNDZKKPMRI-SSDOTTSWSA-N -1 0 197.234 0.861 10 0 ACAERM O=C([O-])c1cnnc(N2CCC2)c1 259585795 573936527 /nfs/dbraw/zinc/93/65/27/573936527.db2.gz ZAUJFOMAHXQRPE-UHFFFAOYSA-N -1 0 179.179 0.385 10 0 ACAERM CCSC[C@@H](O)C(=O)[O-] 81147838 573936561 /nfs/dbraw/zinc/93/65/61/573936561.db2.gz OPUHUBXZDTWPKW-SCSAIBSYSA-N -1 0 150.199 0.185 10 0 ACAERM COCCC[C@H]1OC[C@@H](C(=O)[O-])O1 259244102 573936590 /nfs/dbraw/zinc/93/65/90/573936590.db2.gz NGIPTTRTIDXUDA-BQBZGAKWSA-N -1 0 190.195 0.239 10 0 ACAERM CCSC[C@H](O)C(=O)[O-] 81147837 573936643 /nfs/dbraw/zinc/93/66/43/573936643.db2.gz OPUHUBXZDTWPKW-BYPYZUCNSA-N -1 0 150.199 0.185 10 0 ACAERM Cc1nn(C)cc1CN/C=C/C(=O)[O-] 235813546 573936685 /nfs/dbraw/zinc/93/66/85/573936685.db2.gz XGMDUVXFNNSMHU-ONEGZZNKSA-N -1 0 195.222 0.416 10 0 ACAERM O=C([O-])c1cc(CO)sn1 257905799 573937090 /nfs/dbraw/zinc/93/70/90/573937090.db2.gz LKQNWCWALMQGMO-UHFFFAOYSA-N -1 0 159.166 0.334 10 0 ACAERM CC1=C(C)C[C@@](C(N)=O)(C(=O)[O-])OC1 238197649 573937096 /nfs/dbraw/zinc/93/70/96/573937096.db2.gz JDMXSWUXSKNCTC-SECBINFHSA-N -1 0 199.206 0.052 10 0 ACAERM CC(C)(C)[C@H]1OC[C@H](C(=O)[O-])O1 259244173 573938881 /nfs/dbraw/zinc/93/88/81/573938881.db2.gz NHFDQMAIGGJCFA-VDTYLAMSSA-N -1 0 174.196 0.859 10 0 ACAERM NCC(=O)c1c(F)ccc(F)c1[O-] 258184384 573938931 /nfs/dbraw/zinc/93/89/31/573938931.db2.gz WWGCDFHKXRVRAF-UHFFFAOYSA-N -1 0 187.145 0.812 10 0 ACAERM CC(C)(COC=O)C(=O)[O-] 81222988 573938961 /nfs/dbraw/zinc/93/89/61/573938961.db2.gz DIBSHUBAVOOSDD-UHFFFAOYSA-N -1 0 146.142 0.270 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])CC(=O)[C@@]1(C)O 238201115 573938985 /nfs/dbraw/zinc/93/89/85/573938985.db2.gz ZYTTVHOOTDZCBK-MLUIRONXSA-N -1 0 186.207 0.437 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])CC(=O)[C@]1(C)O 238201158 573940376 /nfs/dbraw/zinc/94/03/76/573940376.db2.gz ZYTTVHOOTDZCBK-ANLVUFKYSA-N -1 0 186.207 0.437 10 0 ACAERM CC(C)(C)[C@@H]1OC[C@H](C(=O)[O-])O1 259244170 573940043 /nfs/dbraw/zinc/94/00/43/573940043.db2.gz NHFDQMAIGGJCFA-IYSWYEEDSA-N -1 0 174.196 0.859 10 0 ACAERM COc1ccc(N)c(NCC(=O)[O-])c1 87544021 573940064 /nfs/dbraw/zinc/94/00/64/573940064.db2.gz KUMSJCHSYJRMFT-UHFFFAOYSA-N -1 0 196.206 0.774 10 0 ACAERM COc1cc(N=CCC(=O)[O-])nn1C 308467450 573940065 /nfs/dbraw/zinc/94/00/65/573940065.db2.gz ZXFPBUNRUTYUAV-ARJAWSKDSA-N -1 0 197.194 0.439 10 0 ACAERM C[C@@]1(C(=O)[O-])COC(=O)N1C1CCC1 258183677 573940142 /nfs/dbraw/zinc/94/01/42/573940142.db2.gz MUMFZRWSVZWAFG-VIFPVBQESA-N -1 0 199.206 0.834 10 0 ACAERM CC(C)[NH2+][C@@H](C)P(=O)([O-])[O-] 238200421 573940202 /nfs/dbraw/zinc/94/02/02/573940202.db2.gz PCUKUTDOCKHYIC-RXMQYKEDSA-N -1 0 167.145 0.508 10 0 ACAERM CC(C)(C)[C@@H]1OC[C@@H](C(=O)[O-])O1 259244165 573940218 /nfs/dbraw/zinc/94/02/18/573940218.db2.gz NHFDQMAIGGJCFA-CAHLUQPWSA-N -1 0 174.196 0.859 10 0 ACAERM CC1=C(C)[C@@](C)(C(=O)[O-])OC1=O 238201127 573942049 /nfs/dbraw/zinc/94/20/49/573942049.db2.gz UOEMBGODNGLISP-QMMMGPOBSA-N -1 0 170.164 0.723 10 0 ACAERM CCC1=NN(CC(=O)[O-])C(=O)[C@H]1C 110454926 573942205 /nfs/dbraw/zinc/94/22/05/573942205.db2.gz YGXADNIWZYEHAV-YFKPBYRVSA-N -1 0 184.195 0.315 10 0 ACAERM O=C([O-])C(F)(F)[C@@]1(F)CCOC1 257907563 573942415 /nfs/dbraw/zinc/94/24/15/573942415.db2.gz PUTRBUSOXHHUCC-RXMQYKEDSA-N -1 0 184.113 0.835 10 0 ACAERM CC1(c2nnnn2CCC(=O)[O-])CC1 308469489 573942498 /nfs/dbraw/zinc/94/24/98/573942498.db2.gz BDTWUYSMIRSWDN-UHFFFAOYSA-N -1 0 196.210 0.199 10 0 ACAERM CCC(F)(CC)[C@H]([NH3+])C(=O)[O-] 238201734 573942586 /nfs/dbraw/zinc/94/25/86/573942586.db2.gz WKPMGXDBYDAQHC-RXMQYKEDSA-N -1 0 163.192 0.927 10 0 ACAERM C[NH+](C)CCc1cc(C(=O)[O-])no1 259246801 573942669 /nfs/dbraw/zinc/94/26/69/573942669.db2.gz NKHLJCAXNXTTLC-UHFFFAOYSA-N -1 0 184.195 0.477 10 0 ACAERM CC1=C(C)[C@H](CC(=O)[O-])C(=O)O1 238202529 573943565 /nfs/dbraw/zinc/94/35/65/573943565.db2.gz WUALBFQYHZBQCC-LURJTMIESA-N -1 0 170.164 0.928 10 0 ACAERM CC(C)C1(C(=O)[O-])CC(O)C1 259245919 573943570 /nfs/dbraw/zinc/94/35/70/573943570.db2.gz KWVHOPSAXCEHKY-UHFFFAOYSA-N -1 0 158.197 0.868 10 0 ACAERM NC(=O)/C(F)=C\SCC(=O)[O-] 216236670 573943201 /nfs/dbraw/zinc/94/32/01/573943201.db2.gz DUYJSIPOHYRLDJ-HNQUOIGGSA-N -1 0 179.172 0.100 10 0 ACAERM O=C([O-])[C@@H]1CCCCCS1(=O)=O 257907652 573943283 /nfs/dbraw/zinc/94/32/83/573943283.db2.gz ZQUILKCZQCKRHK-LURJTMIESA-N -1 0 192.236 0.428 10 0 ACAERM CC1=C(C)[C@H](O)[C@@](O)(C(=O)[O-])C=C1 238202734 573943334 /nfs/dbraw/zinc/94/33/34/573943334.db2.gz PWPUWUGIFPRWNM-IONNQARKSA-N -1 0 184.191 0.069 10 0 ACAERM CCCN1NC(=CC(=O)[O-])CC1=O 42372750 573943442 /nfs/dbraw/zinc/94/34/42/573943442.db2.gz URNWZCQMEVSVHO-UHFFFAOYSA-N -1 0 184.195 0.459 10 0 ACAERM CC1=C(C)[C@H](O)[C@](O)(C(=O)[O-])C=C1 238202762 573945177 /nfs/dbraw/zinc/94/51/77/573945177.db2.gz PWPUWUGIFPRWNM-CBAPKCEASA-N -1 0 184.191 0.069 10 0 ACAERM O=C([O-])[C@H]1CCCCCS1(=O)=O 257907655 573944505 /nfs/dbraw/zinc/94/45/05/573944505.db2.gz ZQUILKCZQCKRHK-ZCFIWIBFSA-N -1 0 192.236 0.428 10 0 ACAERM CC1=C(C)[C@](C)(C(=O)[O-])OC1=O 238203316 573944629 /nfs/dbraw/zinc/94/46/29/573944629.db2.gz UOEMBGODNGLISP-MRVPVSSYSA-N -1 0 170.164 0.723 10 0 ACAERM CCC1=NN(CC(=O)[O-])C(=O)[C@@H]1C 110454924 573944750 /nfs/dbraw/zinc/94/47/50/573944750.db2.gz YGXADNIWZYEHAV-RXMQYKEDSA-N -1 0 184.195 0.315 10 0 ACAERM [NH3+][C@H](C(=O)[O-])[C@H]1CC=CC[C@@H]1C(=O)[O-] 223587814 573944928 /nfs/dbraw/zinc/94/49/28/573944928.db2.gz USKGACUXCCEMJU-ACZMJKKPSA-N -1 0 199.206 0.065 10 0 ACAERM Cc1[nH]c(-c2cnccn2)nc1O 235837554 573945073 /nfs/dbraw/zinc/94/50/73/573945073.db2.gz CUDXGYBBPQJLLQ-UHFFFAOYSA-N -1 0 176.179 0.881 10 0 ACAERM O=C([O-])C(F)(F)[C@]1(F)CCOC1 257907565 573945085 /nfs/dbraw/zinc/94/50/85/573945085.db2.gz PUTRBUSOXHHUCC-YFKPBYRVSA-N -1 0 184.113 0.835 10 0 ACAERM Cc1ccc([C@@H](O)C(=O)[O-])c(C=O)c1 258187043 573946035 /nfs/dbraw/zinc/94/60/35/573946035.db2.gz XCWHVJWPYUDZIF-SECBINFHSA-N -1 0 194.186 0.926 10 0 ACAERM [NH3+][C@H](C(=O)[O-])[C@H]1CC=CC[C@H]1C(=O)[O-] 223587871 573946037 /nfs/dbraw/zinc/94/60/37/573946037.db2.gz USKGACUXCCEMJU-XVMARJQXSA-N -1 0 199.206 0.065 10 0 ACAERM CCN1CC[C@@H](CC(=O)[O-])OC1=O 257907150 573946045 /nfs/dbraw/zinc/94/60/45/573946045.db2.gz ABTILSDETBFYJB-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM Cc1cnn(CCO[C@@H](C)C(=O)[O-])c1 308469742 573945548 /nfs/dbraw/zinc/94/55/48/573945548.db2.gz IWJYSMRXDUNLNJ-QMMMGPOBSA-N -1 0 198.222 0.681 10 0 ACAERM CCCc1[nH]c(=O)[nH]c1C(=O)[O-] 258185830 573945629 /nfs/dbraw/zinc/94/56/29/573945629.db2.gz SXHGPCDIDYJPRF-UHFFFAOYSA-N -1 0 170.168 0.354 10 0 ACAERM C[C@@H](Cc1cccc[n+]1[O-])C(=O)[O-] 257907600 573945897 /nfs/dbraw/zinc/94/58/97/573945897.db2.gz PVUZUVDVTQIWNQ-ZETCQYMHSA-N -1 0 181.191 0.583 10 0 ACAERM CCN1CC[C@H](CC(=O)[O-])OC1=O 257907154 573945901 /nfs/dbraw/zinc/94/59/01/573945901.db2.gz ABTILSDETBFYJB-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM [NH3+][C@H](C(=O)[O-])[C@@H]1CC=CC[C@@H]1C(=O)[O-] 223587759 573946105 /nfs/dbraw/zinc/94/61/05/573946105.db2.gz USKGACUXCCEMJU-VQVTYTSYSA-N -1 0 199.206 0.065 10 0 ACAERM Cc1c(O)cccc1C(=O)C(=O)[O-] 257907146 573945960 /nfs/dbraw/zinc/94/59/60/573945960.db2.gz ABMLOSBPKITYNK-UHFFFAOYSA-N -1 0 180.159 0.968 10 0 ACAERM Cc1nc([C@@H]2CCOC2)[n-]c(=O)c1F 85005183 573946005 /nfs/dbraw/zinc/94/60/05/573946005.db2.gz KSSNUSDQHDICHW-ZCFIWIBFSA-N -1 0 198.197 0.721 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](N2CCCC2=O)C1 85007443 573947409 /nfs/dbraw/zinc/94/74/09/573947409.db2.gz ADUZZWGJWAUVEB-JGVFFNPUSA-N -1 0 197.234 0.862 10 0 ACAERM COC(=O)N[C@@H]1CC[C@@H](C(=O)[O-])C1 85006825 573947526 /nfs/dbraw/zinc/94/75/26/573947526.db2.gz QWVQNVGWAHLTMO-PHDIDXHHSA-N -1 0 187.195 0.596 10 0 ACAERM O=C([O-])c1cccc2no[n+]([O-])c12 257907672 573947556 /nfs/dbraw/zinc/94/75/56/573947556.db2.gz PXFAQVFVIIZXEY-UHFFFAOYSA-N -1 0 180.119 0.159 10 0 ACAERM Cc1nc(-c2nc[nH]n2)[n-]c(=O)c1F 85005179 573947008 /nfs/dbraw/zinc/94/70/08/573947008.db2.gz SQBXGLWBDMMDAC-UHFFFAOYSA-N -1 0 195.157 0.415 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](N2CCOC2=O)C1 85007481 573947072 /nfs/dbraw/zinc/94/70/72/573947072.db2.gz CIYINFUKONHSEJ-NKWVEPMBSA-N -1 0 199.206 0.692 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](N2CCCC2=O)C1 85007446 573947155 /nfs/dbraw/zinc/94/71/55/573947155.db2.gz ADUZZWGJWAUVEB-HTQZYQBOSA-N -1 0 197.234 0.862 10 0 ACAERM Nc1nc(CC(=O)[O-])nc2c1CCC2 257907755 573947163 /nfs/dbraw/zinc/94/71/63/573947163.db2.gz ZSYNHWMKDYRYNX-UHFFFAOYSA-N -1 0 193.206 0.175 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](N2CCOC2=O)C1 85007476 573947364 /nfs/dbraw/zinc/94/73/64/573947364.db2.gz CIYINFUKONHSEJ-RNFRBKRXSA-N -1 0 199.206 0.692 10 0 ACAERM CC(F)(F)[C@](C)(N)C(=O)[O-] 258522921 573951749 /nfs/dbraw/zinc/95/17/49/573951749.db2.gz MOMSFALXQKYNEY-SCSAIBSYSA-N -1 0 153.128 0.444 10 0 ACAERM CCc1nn(C)c(NCC(=O)[O-])c1N 85021030 573951172 /nfs/dbraw/zinc/95/11/72/573951172.db2.gz CXRLCCGECCFMFK-UHFFFAOYSA-N -1 0 198.226 0.061 10 0 ACAERM CCC(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 127687638 573951196 /nfs/dbraw/zinc/95/11/96/573951196.db2.gz PJMKCMOWOXHWBM-PHDIDXHHSA-N -1 0 173.212 0.622 10 0 ACAERM Cn1cnnc1C[C@H]1CC[C@@H]1C(=O)[O-] 689876179 573951391 /nfs/dbraw/zinc/95/13/91/573951391.db2.gz OWMJLZROAMVOFF-RQJHMYQMSA-N -1 0 195.222 0.468 10 0 ACAERM CC1=C(CC(=O)[O-])C(=O)OC1 238206451 573953197 /nfs/dbraw/zinc/95/31/97/573953197.db2.gz PSKDYAWAPCBTFH-UHFFFAOYSA-N -1 0 156.137 0.334 10 0 ACAERM CN1C(=O)C[C@H](C(=O)[O-])C12CC2 257909551 573953207 /nfs/dbraw/zinc/95/32/07/573953207.db2.gz AFVJYTFVBIJLEV-RXMQYKEDSA-N -1 0 169.180 0.082 10 0 ACAERM CCc1cnnc(C(=O)[O-])n1 257909823 573953248 /nfs/dbraw/zinc/95/32/48/573953248.db2.gz AIDXUTFRGGKAHC-UHFFFAOYSA-N -1 0 153.141 0.132 10 0 ACAERM Cc1c(C(=O)[O-])nn2cccnc12 257910130 573953307 /nfs/dbraw/zinc/95/33/07/573953307.db2.gz QELBTCAOTIKCBA-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CCCn1cc(C(=O)C(=O)[O-])c(C)n1 85018059 573953470 /nfs/dbraw/zinc/95/34/70/573953470.db2.gz KXVDKZXQFKILPW-UHFFFAOYSA-N -1 0 196.206 0.869 10 0 ACAERM CC(C)[C@@]1(O)CSC(=S)[N-]1 238206746 573953564 /nfs/dbraw/zinc/95/35/64/573953564.db2.gz UOXMNGWFLPEDBI-LURJTMIESA-N -1 0 177.294 0.952 10 0 ACAERM CC1(C)C2=NNC(=O)C[C@H]2[C@@H]1C(=O)[O-] 238207085 573953604 /nfs/dbraw/zinc/95/36/04/573953604.db2.gz KFFJMPCAZAJPSE-UJURSFKZSA-N -1 0 196.206 0.219 10 0 ACAERM CCC(=O)N[C@H](C)[C@H](C)C(=O)[O-] 127688121 573953671 /nfs/dbraw/zinc/95/36/71/573953671.db2.gz PJMKCMOWOXHWBM-NTSWFWBYSA-N -1 0 173.212 0.622 10 0 ACAERM CCSc1[nH]nc(N)c1C(=O)[O-] 87584353 573953679 /nfs/dbraw/zinc/95/36/79/573953679.db2.gz SILVATRJOIMYHS-UHFFFAOYSA-N -1 0 187.224 0.802 10 0 ACAERM CSc1cc(N)n(CC(=O)[O-])n1 87584318 573953829 /nfs/dbraw/zinc/95/38/29/573953829.db2.gz DHEBZEKYZBVOAP-UHFFFAOYSA-N -1 0 187.224 0.272 10 0 ACAERM CC(C)c1nn(C)cc1C(=O)C(=O)[O-] 85017902 573953896 /nfs/dbraw/zinc/95/38/96/573953896.db2.gz XCWMEGVMJHKLIU-UHFFFAOYSA-N -1 0 196.206 0.811 10 0 ACAERM CN(Cc1ccoc1)C(=O)C(=O)[O-] 42449064 573955298 /nfs/dbraw/zinc/95/52/98/573955298.db2.gz CUCQWFQOOFLKIB-UHFFFAOYSA-N -1 0 183.163 0.323 10 0 ACAERM CCOC[C@H](F)C(=O)[O-] 257911512 573955317 /nfs/dbraw/zinc/95/53/17/573955317.db2.gz ALJVFDLIJHQWJF-BYPYZUCNSA-N -1 0 136.122 0.446 10 0 ACAERM CC1(C)C(=O)C[C@@H](CC(=O)[O-])[C@@H]1O 238210399 573954702 /nfs/dbraw/zinc/95/47/02/573954702.db2.gz NEHPIOXGGFOLSB-XNCJUZBTSA-N -1 0 186.207 0.437 10 0 ACAERM C[C@H]1CC(=NOCC(=O)[O-])[C@H](C)O1 385204721 573954781 /nfs/dbraw/zinc/95/47/81/573954781.db2.gz RDDQMUDWIOUDSY-WDSKDSINSA-N -1 0 187.195 0.641 10 0 ACAERM O=c1[n-]c(CC2CC2)n[nH]1 87584192 573954853 /nfs/dbraw/zinc/95/48/53/573954853.db2.gz CFNXLXRXSOVZQH-UHFFFAOYSA-N -1 0 139.158 0.051 10 0 ACAERM NN=c1[n-]c(CC2CC2)no1 87583692 573954942 /nfs/dbraw/zinc/95/49/42/573954942.db2.gz RONNZZZGXVARFP-UHFFFAOYSA-N -1 0 154.173 0.308 10 0 ACAERM CC[C@H]1CC(C(=O)[O-])=NO1 258461987 573954961 /nfs/dbraw/zinc/95/49/61/573954961.db2.gz HEEQOHBICUZLON-BYPYZUCNSA-N -1 0 143.142 0.626 10 0 ACAERM CC[C@@H]1CC(C(=O)[O-])=NO1 258461990 573955037 /nfs/dbraw/zinc/95/50/37/573955037.db2.gz HEEQOHBICUZLON-SCSAIBSYSA-N -1 0 143.142 0.626 10 0 ACAERM CCC[C@H](CON)C(=O)[O-] 257911528 573957169 /nfs/dbraw/zinc/95/71/69/573957169.db2.gz ALPWMEJKUJDVDU-RXMQYKEDSA-N -1 0 147.174 0.378 10 0 ACAERM C[C@@H](C(=O)[O-])n1nnnc1[C@H]1C[C@H]1C 85053927 573957250 /nfs/dbraw/zinc/95/72/50/573957250.db2.gz VXHCOCSGVSUBPG-SRQIZXRXSA-N -1 0 196.210 0.442 10 0 ACAERM CSC(=O)c1oncc1C(=O)[O-] 258188794 573957311 /nfs/dbraw/zinc/95/73/11/573957311.db2.gz UBWRILLADAQDJB-UHFFFAOYSA-N -1 0 187.176 0.876 10 0 ACAERM CC(C)c1nnnn1C(C)(C)C(=O)[O-] 85054014 573957369 /nfs/dbraw/zinc/95/73/69/573957369.db2.gz NJKSWDYJDDYVIS-UHFFFAOYSA-N -1 0 198.226 0.616 10 0 ACAERM O=C([O-])Cc1nnc([C@@H]2CCOC2)o1 258188623 573957394 /nfs/dbraw/zinc/95/73/94/573957394.db2.gz VQZIKJIXYVCQJA-RXMQYKEDSA-N -1 0 198.178 0.201 10 0 ACAERM CC(C)c1nnnn1[C@H](C)C(=O)[O-] 85053898 573957614 /nfs/dbraw/zinc/95/76/14/573957614.db2.gz PWMUDBNCFUONBR-RXMQYKEDSA-N -1 0 184.199 0.442 10 0 ACAERM C[C@@H](C(=O)[O-])n1nnnc1C(F)F 85053947 573957703 /nfs/dbraw/zinc/95/77/03/573957703.db2.gz XPUCYVWVMVTWFF-REOHCLBHSA-N -1 0 192.125 0.256 10 0 ACAERM CC(C)[C@H](O)CC(=O)C(=O)[O-] 238211404 573957857 /nfs/dbraw/zinc/95/78/57/573957857.db2.gz KOOZTYAWTLRMEF-RXMQYKEDSA-N -1 0 160.169 0.047 10 0 ACAERM O=C([O-])CC1CN(c2ncccn2)C1 81741604 573957948 /nfs/dbraw/zinc/95/79/48/573957948.db2.gz XQDHBUIWBRJYNT-UHFFFAOYSA-N -1 0 193.206 0.388 10 0 ACAERM O=C([O-])Cc1coc(CCCO)n1 257913173 573959541 /nfs/dbraw/zinc/95/95/41/573959541.db2.gz FPOJVLOZGYMLTF-UHFFFAOYSA-N -1 0 185.179 0.227 10 0 ACAERM O=C([O-])CC1CN(c2ccncn2)C1 81742296 573958655 /nfs/dbraw/zinc/95/86/55/573958655.db2.gz SRZRUZAAJXLTFO-UHFFFAOYSA-N -1 0 193.206 0.388 10 0 ACAERM C[C@@H](C(=O)[O-])n1nnnc1C1CC1 85053933 573958962 /nfs/dbraw/zinc/95/89/62/573958962.db2.gz CKWIUXGEBSKSJY-BYPYZUCNSA-N -1 0 182.183 0.196 10 0 ACAERM C[C@@H](C(=O)[O-])n1nnnc1[C@@H]1C[C@H]1C 85053929 573959089 /nfs/dbraw/zinc/95/90/89/573959089.db2.gz VXHCOCSGVSUBPG-NGJCXOISSA-N -1 0 196.210 0.442 10 0 ACAERM Cc1nnnn1[C@H](C)CC(=O)[O-] 85054153 573959130 /nfs/dbraw/zinc/95/91/30/573959130.db2.gz MHXPOFPQIBSZCC-SCSAIBSYSA-N -1 0 170.172 0.017 10 0 ACAERM O=C([O-])C(=O)CC1CCC1 87585327 573959167 /nfs/dbraw/zinc/95/91/67/573959167.db2.gz AKNUMABHMNWLNU-UHFFFAOYSA-N -1 0 142.154 0.830 10 0 ACAERM C[C@@H](C(=O)[O-])n1nnnc1C1CCC1 85053899 573959216 /nfs/dbraw/zinc/95/92/16/573959216.db2.gz WUQFOXHWECVKQA-YFKPBYRVSA-N -1 0 196.210 0.586 10 0 ACAERM CNc1cc(C(=O)[O-])c(=S)[nH]n1 259588051 573959349 /nfs/dbraw/zinc/95/93/49/573959349.db2.gz ZIMQAAKKJNVLNG-UHFFFAOYSA-N -1 0 185.208 0.505 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])ns1 258191230 573959436 /nfs/dbraw/zinc/95/94/36/573959436.db2.gz UHLLTSXSWXNRNY-UHFFFAOYSA-N -1 0 187.176 0.628 10 0 ACAERM NO[C@H](C(=O)[O-])c1ccc(O)cc1 257912901 573959462 /nfs/dbraw/zinc/95/94/62/573959462.db2.gz QNQHZFPOTVQDLU-ZETCQYMHSA-N -1 0 183.163 0.408 10 0 ACAERM O=Cc1cc(F)ccc1[C@H](O)C(=O)[O-] 258189475 573962232 /nfs/dbraw/zinc/96/22/32/573962232.db2.gz XEGDUUNMSCANFP-QMMMGPOBSA-N -1 0 198.149 0.756 10 0 ACAERM C[C@H](Cc1cnn(CCO)c1)C(=O)[O-] 257920965 573962491 /nfs/dbraw/zinc/96/24/91/573962491.db2.gz YGVXNGGGEIJZAD-SSDOTTSWSA-N -1 0 198.222 0.139 10 0 ACAERM O=Cc1cc(F)ccc1[C@@H](O)C(=O)[O-] 258189472 573963045 /nfs/dbraw/zinc/96/30/45/573963045.db2.gz XEGDUUNMSCANFP-MRVPVSSYSA-N -1 0 198.149 0.756 10 0 ACAERM NN=c1[n-]c(-c2cscn2)no1 87596113 573967368 /nfs/dbraw/zinc/96/73/68/573967368.db2.gz OPLFBEXOVGAJSN-UHFFFAOYSA-N -1 0 183.196 0.479 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](C2CC2)O1 259253182 573967442 /nfs/dbraw/zinc/96/74/42/573967442.db2.gz NXQZXJDCWSXRLT-CAHLUQPWSA-N -1 0 158.153 0.223 10 0 ACAERM CC(C)[C@H](O)[C@H]1C[C@@H]1C(=O)[O-] 238219509 573967698 /nfs/dbraw/zinc/96/76/98/573967698.db2.gz LMABNEOVBBMAIG-ACZMJKKPSA-N -1 0 158.197 0.724 10 0 ACAERM O=C([O-])c1csc2c1CCNC2=O 74240433 573968000 /nfs/dbraw/zinc/96/80/00/573968000.db2.gz CPHJBSMKTKYZRM-UHFFFAOYSA-N -1 0 197.215 0.732 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](C2CC2)O1 259253188 573968049 /nfs/dbraw/zinc/96/80/49/573968049.db2.gz NXQZXJDCWSXRLT-IYSWYEEDSA-N -1 0 158.153 0.223 10 0 ACAERM O=C([O-])C1(Nc2ccccc2)COC1 87597682 573969264 /nfs/dbraw/zinc/96/92/64/573969264.db2.gz IJESAIWBRVVFFF-UHFFFAOYSA-N -1 0 193.202 0.952 10 0 ACAERM Cc1cc(O)ccc1[C@@](C)([NH3+])C(=O)[O-] 104397858 573972194 /nfs/dbraw/zinc/97/21/94/573972194.db2.gz LCPCDQYLZIGSAM-SNVBAGLBSA-N -1 0 195.218 0.959 10 0 ACAERM C=CS(=O)(=O)[N-]c1cnccn1 104391449 573972568 /nfs/dbraw/zinc/97/25/68/573972568.db2.gz XPYJOXNDXYKMAO-UHFFFAOYSA-N -1 0 185.208 0.362 10 0 ACAERM C[C@H]1CN(C2CC(C(=O)[O-])C2)C(=O)N1 259255287 573974703 /nfs/dbraw/zinc/97/47/03/573974703.db2.gz DNLRKPASPFBOSX-VTSJMVTISA-N -1 0 198.222 0.263 10 0 ACAERM C=CS(=O)(=O)Nc1ccncn1 104395974 573974796 /nfs/dbraw/zinc/97/47/96/573974796.db2.gz ICLWYHWJDFNPDM-UHFFFAOYSA-N -1 0 185.208 0.362 10 0 ACAERM CC(C)(C(=O)[O-])[C@@H]1CCC(=O)O1 198638429 573974822 /nfs/dbraw/zinc/97/48/22/573974822.db2.gz YKOCBPTZZCZNIQ-YFKPBYRVSA-N -1 0 172.180 0.803 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCc2ccc(O)cc21 104398522 573974953 /nfs/dbraw/zinc/97/49/53/573974953.db2.gz PRFCBJYYZZUWBT-SNVBAGLBSA-N -1 0 193.202 0.577 10 0 ACAERM Nc1n[nH]c2cc(C(=O)[O-])cnc12 104395551 573975039 /nfs/dbraw/zinc/97/50/39/573975039.db2.gz RKJIHOPTQGLZEW-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM C[C@@H]1CN(C2CC(C(=O)[O-])C2)C(=O)N1 259255283 573975172 /nfs/dbraw/zinc/97/51/72/573975172.db2.gz DNLRKPASPFBOSX-GRQBKTHUSA-N -1 0 198.222 0.263 10 0 ACAERM COC(=O)c1ncc(C(C)=O)[n-]1 104397989 573975246 /nfs/dbraw/zinc/97/52/46/573975246.db2.gz GHZIFJITCXQJBF-UHFFFAOYSA-N -1 0 168.152 0.399 10 0 ACAERM C[C@]([NH3+])(C(=O)[O-])c1cccc(N)c1 104398517 573975374 /nfs/dbraw/zinc/97/53/74/573975374.db2.gz MFGXQQOABXYGAU-SECBINFHSA-N -1 0 180.207 0.527 10 0 ACAERM CC(C)(C(=O)[O-])[C@H]1CCC(=O)O1 198638443 573975757 /nfs/dbraw/zinc/97/57/57/573975757.db2.gz YKOCBPTZZCZNIQ-RXMQYKEDSA-N -1 0 172.180 0.803 10 0 ACAERM CC1(C)C2=NNC(=O)C[C@@H]2[C@H]1C(=O)[O-] 238221472 573977929 /nfs/dbraw/zinc/97/79/29/573977929.db2.gz KFFJMPCAZAJPSE-XINAWCOVSA-N -1 0 196.206 0.219 10 0 ACAERM CC(C)[C@H](OC(N)=O)C(=O)[O-] 238221888 573978037 /nfs/dbraw/zinc/97/80/37/573978037.db2.gz BSIHALPPBVHGRH-BYPYZUCNSA-N -1 0 161.157 0.191 10 0 ACAERM COc1cccc(C(=O)[O-])c1CO 81956544 573978052 /nfs/dbraw/zinc/97/80/52/573978052.db2.gz JABWEMHXJNJYFZ-UHFFFAOYSA-N -1 0 182.175 0.886 10 0 ACAERM O=C([O-])Cc1cnc(CCO)s1 258193527 573978152 /nfs/dbraw/zinc/97/81/52/573978152.db2.gz SRFBVNBXZNZILV-UHFFFAOYSA-N -1 0 187.220 0.305 10 0 ACAERM CCC1(C(=O)NC)CC(=O)CC(=O)C1 238220674 573978187 /nfs/dbraw/zinc/97/81/87/573978187.db2.gz WBPDPBLWMUWTFV-UHFFFAOYSA-N -1 0 197.234 0.451 10 0 ACAERM CCC(C)(C)OC[C@@H]([NH3+])C(=O)[O-] 45475022 573978310 /nfs/dbraw/zinc/97/83/10/573978310.db2.gz WWTZNANDURJUAZ-ZCFIWIBFSA-N -1 0 175.228 0.604 10 0 ACAERM CCCCCCOC[C@@H]([NH3+])C(=O)[O-] 45469839 573978329 /nfs/dbraw/zinc/97/83/29/573978329.db2.gz QJERJXHEDUUYHO-MRVPVSSYSA-N -1 0 189.255 0.995 10 0 ACAERM Cc1ccc(OC[C@@H]([NH3+])C(=O)[O-])cc1 45476392 573978416 /nfs/dbraw/zinc/97/84/16/573978416.db2.gz RRMJPKXTYHCNKM-SECBINFHSA-N -1 0 195.218 0.786 10 0 ACAERM CCC(C)(C)OC[C@H]([NH3+])C(=O)[O-] 45475021 573978585 /nfs/dbraw/zinc/97/85/85/573978585.db2.gz WWTZNANDURJUAZ-LURJTMIESA-N -1 0 175.228 0.604 10 0 ACAERM CC[C@@H]1COC[C@]1(O)[C@@H](C)C(=O)[O-] 687974574 573980364 /nfs/dbraw/zinc/98/03/64/573980364.db2.gz YPMGGGGDIADXTM-OOZYFLPDSA-N -1 0 188.223 0.495 10 0 ACAERM CC[C@@H]1COC[C@]1(O)[C@H](C)C(=O)[O-] 687974560 573979563 /nfs/dbraw/zinc/97/95/63/573979563.db2.gz YPMGGGGDIADXTM-BHNWBGBOSA-N -1 0 188.223 0.495 10 0 ACAERM CC(C)C1=C(CC(=O)[O-])C(=O)NC1=O 238223577 573979855 /nfs/dbraw/zinc/97/98/55/573979855.db2.gz HYXVPBQNYDIJCK-UHFFFAOYSA-N -1 0 197.190 0.070 10 0 ACAERM CC(C)C[C@@H](C)OC[C@H]([NH3+])C(=O)[O-] 45503501 573979983 /nfs/dbraw/zinc/97/99/83/573979983.db2.gz JNLJXFPWGSPODS-SFYZADRCSA-N -1 0 189.255 0.850 10 0 ACAERM C=C(C(=O)[O-])N(C)C 104403379 573980004 /nfs/dbraw/zinc/98/00/04/573980004.db2.gz UDWYGWMSVGVBCG-UHFFFAOYSA-N -1 0 115.132 0.146 10 0 ACAERM O=C([O-])[C@H]1CCCN(c2ncc[nH]2)C1 104400991 573980032 /nfs/dbraw/zinc/98/00/32/573980032.db2.gz HROFSLMYHUVHHI-ZETCQYMHSA-N -1 0 195.222 0.711 10 0 ACAERM CC[C@@H]1COC[C@@]1(O)[C@@H](C)C(=O)[O-] 687974562 573980221 /nfs/dbraw/zinc/98/02/21/573980221.db2.gz YPMGGGGDIADXTM-LKEWCRSYSA-N -1 0 188.223 0.495 10 0 ACAERM CC1(C)CCC(=C(O)C(=O)[O-])C1=O 238222815 573980222 /nfs/dbraw/zinc/98/02/22/573980222.db2.gz WMXAGOIHFWQFLQ-YFKPBYRVSA-N -1 0 184.191 0.645 10 0 ACAERM CCC[C@@](C)(CO)S(=O)(=O)[O-] 238225815 573983927 /nfs/dbraw/zinc/98/39/27/573983927.db2.gz CSIAGCVXDIKVBT-LURJTMIESA-N -1 0 182.241 0.425 10 0 ACAERM CCCc1cc(=O)[nH][n-]c1=O 104458633 573986660 /nfs/dbraw/zinc/98/66/60/573986660.db2.gz ZNKWKAHMFHKRRX-UHFFFAOYSA-N -1 0 154.169 0.840 10 0 ACAERM CC(C)(C(=O)[O-])n1cnc2c1OCC2 74242698 573985938 /nfs/dbraw/zinc/98/59/38/573985938.db2.gz JXHISIIUYIJIPC-UHFFFAOYSA-N -1 0 196.206 0.638 10 0 ACAERM CC(C)Oc1nnccc1C(=O)[O-] 87616283 573986326 /nfs/dbraw/zinc/98/63/26/573986326.db2.gz OOEWVGKDSLDEES-UHFFFAOYSA-N -1 0 182.179 0.962 10 0 ACAERM CC1(C)[C@H](C(N)=O)C[C@H]1C(=O)[O-] 238230661 573986395 /nfs/dbraw/zinc/98/63/95/573986395.db2.gz KQJNYKCEJKVPFC-WHFBIAKZSA-N -1 0 171.196 0.219 10 0 ACAERM COC[C@]1(C)N[C@@H](C(=O)[O-])CS1 87606230 573986403 /nfs/dbraw/zinc/98/64/03/573986403.db2.gz JGHNDCQYYCKLIS-IYSWYEEDSA-N -1 0 191.252 0.139 10 0 ACAERM O=C([O-])c1nc2cc(Cl)ncn2n1 104460689 573986492 /nfs/dbraw/zinc/98/64/92/573986492.db2.gz XMHDFRLGOWCVOK-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM CCC[C@@](C)(O)C(=O)C(=O)[O-] 238230456 573986523 /nfs/dbraw/zinc/98/65/23/573986523.db2.gz HULLYFNBZKSQAD-SSDOTTSWSA-N -1 0 160.169 0.191 10 0 ACAERM O=C([O-])c1nnnn1-c1cccs1 258523215 573987036 /nfs/dbraw/zinc/98/70/36/573987036.db2.gz GNXFLPQEKAWXQM-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM C=CC(=O)NC[C@](C)(CC)C(=O)[O-] 128008073 573987133 /nfs/dbraw/zinc/98/71/33/573987133.db2.gz UNBPIOOTTAZZCJ-VIFPVBQESA-N -1 0 185.223 0.790 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(N)=O 238230637 573987236 /nfs/dbraw/zinc/98/72/36/573987236.db2.gz KQJNYKCEJKVPFC-CRCLSJGQSA-N -1 0 171.196 0.219 10 0 ACAERM O=C([O-])c1ccnnc1-n1ccnc1 87616217 573987290 /nfs/dbraw/zinc/98/72/90/573987290.db2.gz WXGJAKAVFWIECH-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=S(=O)([O-])CC[C@@H]1CCCOC1 258196590 573987349 /nfs/dbraw/zinc/98/73/49/573987349.db2.gz WMLOKIVCWSZNRX-ZETCQYMHSA-N -1 0 194.252 0.691 10 0 ACAERM C[C@@H]1C[C@@H]1Nc1nnccc1C(=O)[O-] 87615911 573987366 /nfs/dbraw/zinc/98/73/66/573987366.db2.gz ZAOWREYUFLUEBW-VDTYLAMSSA-N -1 0 193.206 0.995 10 0 ACAERM O=C([O-])c1ccnnc1N1CCCC1 87615976 573987438 /nfs/dbraw/zinc/98/74/38/573987438.db2.gz CBNRMPJMBJHWAL-UHFFFAOYSA-N -1 0 193.206 0.775 10 0 ACAERM Cn1nc(C(C)(C)C)nc1C(=O)[O-] 104458954 573987591 /nfs/dbraw/zinc/98/75/91/573987591.db2.gz AYWONHKULCFQOR-UHFFFAOYSA-N -1 0 183.211 0.811 10 0 ACAERM COC[C@]1(C)N[C@H](C(=O)[O-])CS1 87606228 573987627 /nfs/dbraw/zinc/98/76/27/573987627.db2.gz JGHNDCQYYCKLIS-CAHLUQPWSA-N -1 0 191.252 0.139 10 0 ACAERM CCN(C)c1nnccc1C(=O)[O-] 87616016 573987663 /nfs/dbraw/zinc/98/76/63/573987663.db2.gz HAXOIYNRCMSJPF-UHFFFAOYSA-N -1 0 181.195 0.631 10 0 ACAERM O=C([O-])c1ccc([C@H]2COCCN2)o1 104457670 573989588 /nfs/dbraw/zinc/98/95/88/573989588.db2.gz QUDLABXWTREPND-ZCFIWIBFSA-N -1 0 197.190 0.639 10 0 ACAERM CNc1nnccc1C(=O)[O-] 87615830 573989107 /nfs/dbraw/zinc/98/91/07/573989107.db2.gz WVSBDRVJCDFGAP-UHFFFAOYSA-N -1 0 153.141 0.217 10 0 ACAERM CN(C)c1nnccc1C(=O)[O-] 87615966 573989204 /nfs/dbraw/zinc/98/92/04/573989204.db2.gz JNJWKDUINKXGDE-UHFFFAOYSA-N -1 0 167.168 0.241 10 0 ACAERM O=C([O-])c1ccnnc1-n1cccn1 87616210 573989266 /nfs/dbraw/zinc/98/92/66/573989266.db2.gz HQHAEXRSBXLMOQ-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM COCc1cc(C(=O)[O-])n(C)n1 258465279 573989314 /nfs/dbraw/zinc/98/93/14/573989314.db2.gz HPUCXPHRHDWXDY-UHFFFAOYSA-N -1 0 170.168 0.265 10 0 ACAERM CN(c1nnccc1C(=O)[O-])C1CC1 87616014 573989322 /nfs/dbraw/zinc/98/93/22/573989322.db2.gz NVQRBTQLYXVTGN-UHFFFAOYSA-N -1 0 193.206 0.773 10 0 ACAERM O=C([O-])C[C@@H](O)CNc1cccnc1 259259049 573989328 /nfs/dbraw/zinc/98/93/28/573989328.db2.gz ZADXVDQATKEEHL-MRVPVSSYSA-N -1 0 196.206 0.329 10 0 ACAERM C[C@H]1C[C@@H]1Nc1nnccc1C(=O)[O-] 87615914 573989424 /nfs/dbraw/zinc/98/94/24/573989424.db2.gz ZAOWREYUFLUEBW-FSPLSTOPSA-N -1 0 193.206 0.995 10 0 ACAERM CSc1nnccc1C(=O)[O-] 87616398 573989459 /nfs/dbraw/zinc/98/94/59/573989459.db2.gz LYGNDYWBEHZMFE-UHFFFAOYSA-N -1 0 170.193 0.897 10 0 ACAERM CC1(C)[C@H](C(=O)[O-])CC(=O)[C@@]1(C)O 238230955 573990150 /nfs/dbraw/zinc/99/01/50/573990150.db2.gz ZYTTVHOOTDZCBK-SSDLBLMSSA-N -1 0 186.207 0.437 10 0 ACAERM COCCCc1oncc1C(=O)[O-] 259259690 573990216 /nfs/dbraw/zinc/99/02/16/573990216.db2.gz OIWGXQLRBARSIB-UHFFFAOYSA-N -1 0 185.179 0.952 10 0 ACAERM CC1(C)[C@H](C(=O)[O-])CC(=O)[C@]1(C)O 238230976 573990218 /nfs/dbraw/zinc/99/02/18/573990218.db2.gz ZYTTVHOOTDZCBK-CDUCUWFYSA-N -1 0 186.207 0.437 10 0 ACAERM CC(=O)NC[C@H]1CC[C@H](C(=O)[O-])C1 82126124 573990315 /nfs/dbraw/zinc/99/03/15/573990315.db2.gz XAQHGTGNNFRIOO-YUMQZZPRSA-N -1 0 185.223 0.623 10 0 ACAERM O=c1[n-]c([C@@H]2CCC[NH2+]2)nc([O-])c1F 87639132 573990317 /nfs/dbraw/zinc/99/03/17/573990317.db2.gz UPRMVUZCRWYYCQ-BYPYZUCNSA-N -1 0 199.185 0.039 10 0 ACAERM Cc1ccc(S(=O)(=O)[O-])o1 82123684 573990326 /nfs/dbraw/zinc/99/03/26/573990326.db2.gz BOHOPOIJDHTCHF-UHFFFAOYSA-N -1 0 162.166 0.835 10 0 ACAERM O=C([O-])c1cn2c(F)ccnc2n1 104467006 573990532 /nfs/dbraw/zinc/99/05/32/573990532.db2.gz MVVSJEVSNZTQKU-UHFFFAOYSA-N -1 0 181.126 0.567 10 0 ACAERM CC(C)C(=O)NCC[C@@H](C)C(=O)[O-] 87632561 573990599 /nfs/dbraw/zinc/99/05/99/573990599.db2.gz QBTYVEUYHYTXQM-SSDOTTSWSA-N -1 0 187.239 0.869 10 0 ACAERM CC(=O)NC[C@H]1CC[C@@H](C(=O)[O-])C1 82126128 573990602 /nfs/dbraw/zinc/99/06/02/573990602.db2.gz XAQHGTGNNFRIOO-JGVFFNPUSA-N -1 0 185.223 0.623 10 0 ACAERM CCC(=O)NCC[C@H](C)C(=O)[O-] 87632577 573990820 /nfs/dbraw/zinc/99/08/20/573990820.db2.gz CKJBSUJOKJVBOD-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM C[C@@H](CCn1cnnc1)C(=O)[O-] 87634844 573992748 /nfs/dbraw/zinc/99/27/48/573992748.db2.gz ZJAZMMVBWVPFDY-LURJTMIESA-N -1 0 169.184 0.389 10 0 ACAERM O=c1[n-]c([C@H]2CCC[NH2+]2)nc([O-])c1F 87639131 573992946 /nfs/dbraw/zinc/99/29/46/573992946.db2.gz UPRMVUZCRWYYCQ-SCSAIBSYSA-N -1 0 199.185 0.039 10 0 ACAERM C[C@@H](CC(=O)[O-])[S@](=O)C(F)F 85159795 573994015 /nfs/dbraw/zinc/99/40/15/573994015.db2.gz BWTKBBDGVGMIDI-AGPWLVQFSA-N -1 0 186.179 0.821 10 0 ACAERM Cc1cnoc1C(=O)N[C@@H](C)C(=O)[O-] 82245298 573993679 /nfs/dbraw/zinc/99/36/79/573993679.db2.gz HDOCCGRYJFBVBB-YFKPBYRVSA-N -1 0 198.178 0.186 10 0 ACAERM O=C([O-])c1cnc2nccc(F)n12 104472331 573995275 /nfs/dbraw/zinc/99/52/75/573995275.db2.gz MSAOQZSOLVVFSD-UHFFFAOYSA-N -1 0 181.126 0.567 10 0 ACAERM CC1=CCS(=O)(=O)[C@@H]1CC(=O)[O-] 238235125 573994789 /nfs/dbraw/zinc/99/47/89/573994789.db2.gz LBKYUBQZVDFPDX-ZCFIWIBFSA-N -1 0 190.220 0.204 10 0 ACAERM CCC1=C(C(=O)[O-])COC1=O 238235192 573994875 /nfs/dbraw/zinc/99/48/75/573994875.db2.gz HKADEYAGUMSDHG-UHFFFAOYSA-N -1 0 156.137 0.334 10 0 ACAERM C[C@@H](CCO)SCCC(=O)[O-] 85141712 573994906 /nfs/dbraw/zinc/99/49/06/573994906.db2.gz YTRZMIODNWPEEJ-LURJTMIESA-N -1 0 178.253 0.965 10 0 ACAERM CCC1=C(C(=O)[O-])[C@](O)(CC)[C@@H]1O 238235386 573995076 /nfs/dbraw/zinc/99/50/76/573995076.db2.gz QRWDYWMSRKHDBY-VXNVDRBHSA-N -1 0 186.207 0.293 10 0 ACAERM CC1(C)CO[C@@](C)(C(=O)[O-])O1 238235085 573995118 /nfs/dbraw/zinc/99/51/18/573995118.db2.gz JULHGAAFPPKPQI-SSDOTTSWSA-N -1 0 160.169 0.613 10 0 ACAERM O=C([O-])/C=C/CSCCCO 85162418 573995148 /nfs/dbraw/zinc/99/51/48/573995148.db2.gz LWCVKMVYHSPKSG-HNQUOIGGSA-N -1 0 176.237 0.743 10 0 ACAERM O=C([O-])[C@H](O)c1nccc2c1CCO2 74245496 573997757 /nfs/dbraw/zinc/99/77/57/573997757.db2.gz VZHIIXCSOHSCNO-MRVPVSSYSA-N -1 0 195.174 0.135 10 0 ACAERM CCC[C@H]1OCC(=O)C=C1[O-] 238236431 573997955 /nfs/dbraw/zinc/99/79/55/573997955.db2.gz RBCVCVHVQOGSNU-MRVPVSSYSA-N -1 0 156.181 0.714 10 0 ACAERM CCOC(=O)CCCc1cc(=O)[n-]o1 259591201 573998006 /nfs/dbraw/zinc/99/80/06/573998006.db2.gz BZIYPGYADNNKKB-UHFFFAOYSA-N -1 0 199.206 0.854 10 0 ACAERM Cc1nccn1C(=O)CCC(=O)[O-] 82258139 573998261 /nfs/dbraw/zinc/99/82/61/573998261.db2.gz GJIDZJZXJCGERS-UHFFFAOYSA-N -1 0 182.179 0.697 10 0 ACAERM O=C([O-])CCC(=O)Nc1ccncn1 82258140 573997631 /nfs/dbraw/zinc/99/76/31/573997631.db2.gz FAQBEKFADWHBGP-UHFFFAOYSA-N -1 0 195.178 0.280 10 0 ACAERM CC1(C)C[C@@H](C(=O)[O-])N2C(=O)C[C@H]21 238236770 574000646 /nfs/dbraw/zinc/00/06/46/574000646.db2.gz FDYCMIUGXLTPIR-WDSKDSINSA-N -1 0 183.207 0.470 10 0 ACAERM O=C([O-])[C@@H](O)c1cc2ncncc2o1 74247339 574000805 /nfs/dbraw/zinc/00/08/05/574000805.db2.gz DLKVNQONNOEJRM-ZETCQYMHSA-N -1 0 194.146 0.341 10 0 ACAERM Cn1cncc1-c1nc(C(=O)[O-])c[nH]1 85168837 574002472 /nfs/dbraw/zinc/00/24/72/574002472.db2.gz AEPKENJUCQGBMC-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM O=C([O-])[C@@H](O)c1nc2ccncc2o1 74247335 574002476 /nfs/dbraw/zinc/00/24/76/574002476.db2.gz DEQIRVUGYGMADC-LURJTMIESA-N -1 0 194.146 0.341 10 0 ACAERM CCC[C@@]1(O)CCO[C@H](C(=O)[O-])C1 238238567 574002537 /nfs/dbraw/zinc/00/25/37/574002537.db2.gz OBFKHBAKUVARHN-IONNQARKSA-N -1 0 188.223 0.781 10 0 ACAERM CC[C@@H](CC(=O)[O-])N1CCNC1=O 127945857 574002591 /nfs/dbraw/zinc/00/25/91/574002591.db2.gz BFFFKOHUXQGFSW-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM CCC[C@@]1(O)CCO[C@@H](C(=O)[O-])C1 238238542 574002854 /nfs/dbraw/zinc/00/28/54/574002854.db2.gz OBFKHBAKUVARHN-VXNVDRBHSA-N -1 0 188.223 0.781 10 0 ACAERM CCc1nn(CC)c(C(=O)[O-])c1N 85167624 574002966 /nfs/dbraw/zinc/00/29/66/574002966.db2.gz QFMUTCXUVVUSGG-UHFFFAOYSA-N -1 0 183.211 0.746 10 0 ACAERM CC(C)c1c[n-]ncc1=O 104484417 574003750 /nfs/dbraw/zinc/00/37/50/574003750.db2.gz IEJHRDUSDPKQLI-LURJTMIESA-N -1 0 138.170 0.898 10 0 ACAERM CO[N-]C(=O)[C@H]1Cc2ccccc2N1 87655835 574004039 /nfs/dbraw/zinc/00/40/39/574004039.db2.gz OZRAJSFKBWTAKW-SECBINFHSA-N -1 0 192.218 0.701 10 0 ACAERM N/C(=C/C(=O)[O-])C1CC1 393501885 574004123 /nfs/dbraw/zinc/00/41/23/574004123.db2.gz MCGXMKSDCUEHHK-HWKANZROSA-N -1 0 127.143 0.324 10 0 ACAERM C[C@@H]1c2[nH]c(C(=O)[O-])cc2C[C@@H]1O 209598916 574004454 /nfs/dbraw/zinc/00/44/54/574004454.db2.gz HECXVELIKLTMHS-FFWSUHOLSA-N -1 0 181.191 0.733 10 0 ACAERM Nc1cn([C@H]2CCC[C@@H]2C(=O)[O-])cn1 74244890 574005097 /nfs/dbraw/zinc/00/50/97/574005097.db2.gz NCXJITKIIALYTM-BQBZGAKWSA-N -1 0 195.222 0.891 10 0 ACAERM O=c1nc(Cc2ccco2)[n-]o1 258199555 574005253 /nfs/dbraw/zinc/00/52/53/574005253.db2.gz ZDQGDLCDQSIWJS-UHFFFAOYSA-N -1 0 166.136 0.959 10 0 ACAERM CC(C)n1cncc1[C@@H](O)C(=O)[O-] 85189168 574005390 /nfs/dbraw/zinc/00/53/90/574005390.db2.gz YVWUEAXTWVJZFQ-SSDOTTSWSA-N -1 0 184.195 0.582 10 0 ACAERM C[C@H]1c2[nH]c(C(=O)[O-])cc2C[C@@H]1O 209598944 574006949 /nfs/dbraw/zinc/00/69/49/574006949.db2.gz HECXVELIKLTMHS-FBCQKBJTSA-N -1 0 181.191 0.733 10 0 ACAERM CC(C)n1cncc1[C@H](O)C(=O)[O-] 85189166 574006952 /nfs/dbraw/zinc/00/69/52/574006952.db2.gz YVWUEAXTWVJZFQ-ZETCQYMHSA-N -1 0 184.195 0.582 10 0 ACAERM CC1([C@H](C(=O)[O-])C2CC2)OCCO1 238239802 574007009 /nfs/dbraw/zinc/00/70/09/574007009.db2.gz TVVFMTWYOYVQEJ-ZETCQYMHSA-N -1 0 186.207 0.860 10 0 ACAERM CC[C@](C)(CNC(N)=O)C(=O)[O-] 128033978 574007101 /nfs/dbraw/zinc/00/71/01/574007101.db2.gz TYHGAUKXILNBTG-SSDOTTSWSA-N -1 0 174.200 0.156 10 0 ACAERM Nc1cn([C@H]2CCC[C@H]2C(=O)[O-])cn1 74244893 574007117 /nfs/dbraw/zinc/00/71/17/574007117.db2.gz NCXJITKIIALYTM-RQJHMYQMSA-N -1 0 195.222 0.891 10 0 ACAERM CCn1cncc1-c1noc(=O)[n-]1 85183421 574007330 /nfs/dbraw/zinc/00/73/30/574007330.db2.gz KEHMBZQUTNKSAU-UHFFFAOYSA-N -1 0 180.167 0.659 10 0 ACAERM CC[C@@](C)(CNC(=O)NC)C(=O)[O-] 128035516 574007372 /nfs/dbraw/zinc/00/73/72/574007372.db2.gz BEVJKYOAPWKPBO-QMMMGPOBSA-N -1 0 188.227 0.416 10 0 ACAERM CC1(C)C[C@H](C(=O)[O-])N1N=O 238246912 574009534 /nfs/dbraw/zinc/00/95/34/574009534.db2.gz BXNUPQGOMBUECE-SCSAIBSYSA-N -1 0 158.157 0.605 10 0 ACAERM CC1(C)C[C@H](C(=O)[O-])N2C(=O)C[C@@H]21 238246922 574009694 /nfs/dbraw/zinc/00/96/94/574009694.db2.gz FDYCMIUGXLTPIR-PHDIDXHHSA-N -1 0 183.207 0.470 10 0 ACAERM CCC1COC(C)(C(=O)[O-])OC1 238247422 574009771 /nfs/dbraw/zinc/00/97/71/574009771.db2.gz RWAWTPUILYWRCV-UHFFFAOYSA-N -1 0 174.196 0.860 10 0 ACAERM CCCC[C@H]1NC(=O)C[P@@]1(=O)[O-] 238246757 574009783 /nfs/dbraw/zinc/00/97/83/574009783.db2.gz QWVRACPHWPBQLL-ZETCQYMHSA-N -1 0 191.167 0.903 10 0 ACAERM CC1(C)C[C@H](C(=O)[O-])N2C(=O)C[C@H]21 238246934 574009829 /nfs/dbraw/zinc/00/98/29/574009829.db2.gz FDYCMIUGXLTPIR-RITPCOANSA-N -1 0 183.207 0.470 10 0 ACAERM O=C([O-])Cc1ccc([C@H](O)CO)cc1 258203289 574009901 /nfs/dbraw/zinc/00/99/01/574009901.db2.gz YQMIPXBILJUPFC-SECBINFHSA-N -1 0 196.202 0.339 10 0 ACAERM CC[C@@H](CC(=O)[O-])n1cnnc1 128047732 574010742 /nfs/dbraw/zinc/01/07/42/574010742.db2.gz WOTULQSHVDUJBH-LURJTMIESA-N -1 0 169.184 0.704 10 0 ACAERM CC[C@@H](CC(=O)[O-])n1nnnc1C 128049667 574011891 /nfs/dbraw/zinc/01/18/91/574011891.db2.gz RWXPXLMIUFPIPY-LURJTMIESA-N -1 0 184.199 0.407 10 0 ACAERM O=C([O-])[C@@H](O)c1cncn1C1CC1 85190960 574011940 /nfs/dbraw/zinc/01/19/40/574011940.db2.gz MOYAKBUIAFCUCZ-ZETCQYMHSA-N -1 0 182.179 0.336 10 0 ACAERM C[C@@H]1CN([C@H]2C[C@H]2C(=O)[O-])C(=O)N1C 259593427 574012240 /nfs/dbraw/zinc/01/22/40/574012240.db2.gz WLOLFQCBTVFNGV-QYNIQEEDSA-N -1 0 198.222 0.215 10 0 ACAERM C[C@@H]1CN([C@@H]2C[C@H]2C(=O)[O-])C(=O)N1C 259593423 574013178 /nfs/dbraw/zinc/01/31/78/574013178.db2.gz WLOLFQCBTVFNGV-FSDSQADBSA-N -1 0 198.222 0.215 10 0 ACAERM O=C([O-])[C@H](O)c1cncn1C1CC1 85190962 574013460 /nfs/dbraw/zinc/01/34/60/574013460.db2.gz MOYAKBUIAFCUCZ-SSDOTTSWSA-N -1 0 182.179 0.336 10 0 ACAERM CCCc1c[nH]c(-c2noc(=O)[n-]2)n1 238247877 574014342 /nfs/dbraw/zinc/01/43/42/574014342.db2.gz RFWSTCUULZTJGP-UHFFFAOYSA-N -1 0 194.194 0.706 10 0 ACAERM O=C([O-])CN1C[C@@H](C2CCC2)NC1=O 259592974 574014619 /nfs/dbraw/zinc/01/46/19/574014619.db2.gz WKGIPPIIZXIMRL-ZETCQYMHSA-N -1 0 198.222 0.265 10 0 ACAERM C[C@@H]1CN([C@@H]2C[C@@H]2C(=O)[O-])C(=O)N1C 259593417 574014655 /nfs/dbraw/zinc/01/46/55/574014655.db2.gz WLOLFQCBTVFNGV-DSYKOEDSSA-N -1 0 198.222 0.215 10 0 ACAERM N[C@@H](C(=O)[O-])c1ncc(F)cc1F 104496949 574014716 /nfs/dbraw/zinc/01/47/16/574014716.db2.gz FGLFNNFUFVJPRM-RXMQYKEDSA-N -1 0 188.133 0.444 10 0 ACAERM N[C@H](C(=O)[O-])c1ncc(F)cc1F 104496943 574014784 /nfs/dbraw/zinc/01/47/84/574014784.db2.gz FGLFNNFUFVJPRM-YFKPBYRVSA-N -1 0 188.133 0.444 10 0 ACAERM Cc1ccc(C)n1C[C@@H](O)C(=O)[O-] 85225695 574016814 /nfs/dbraw/zinc/01/68/14/574016814.db2.gz GVEDCDVIPVQVGA-MRVPVSSYSA-N -1 0 183.207 0.550 10 0 ACAERM Nc1cc(=O)oc2cc(O)cc([O-])c12 111429849 574016822 /nfs/dbraw/zinc/01/68/22/574016822.db2.gz ZTRFLYOPDVZVMA-UHFFFAOYSA-N -1 0 193.158 0.775 10 0 ACAERM C[C@H](Nc1ccc(=O)n(C)c1)C(=O)[O-] 85231202 574017718 /nfs/dbraw/zinc/01/77/18/574017718.db2.gz ZTDLVUMWBARCAG-LURJTMIESA-N -1 0 196.206 0.270 10 0 ACAERM Cc1ccc(C)n1C[C@](C)(O)C(=O)[O-] 85231731 574017845 /nfs/dbraw/zinc/01/78/45/574017845.db2.gz WXQUWXCSHZEWOV-JTQLQIEISA-N -1 0 197.234 0.941 10 0 ACAERM CCOCc1n[n-]c(=NN)s1 87694042 574017872 /nfs/dbraw/zinc/01/78/72/574017872.db2.gz XFWONRXVESPRIZ-UHFFFAOYSA-N -1 0 174.229 0.360 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1ccc(C(=O)[O-])o1 104500954 574017991 /nfs/dbraw/zinc/01/79/91/574017991.db2.gz KOAFCEWCFPTHBW-QMMMGPOBSA-N -1 0 199.162 0.236 10 0 ACAERM C[C@@H](Nc1cn[nH]c1)C(=O)[O-] 85230864 574018061 /nfs/dbraw/zinc/01/80/61/574018061.db2.gz ZURHEVZANDWETP-SCSAIBSYSA-N -1 0 155.157 0.295 10 0 ACAERM C[C@@H](Nc1ccc(=O)n(C)c1)C(=O)[O-] 85231203 574018229 /nfs/dbraw/zinc/01/82/29/574018229.db2.gz ZTDLVUMWBARCAG-ZCFIWIBFSA-N -1 0 196.206 0.270 10 0 ACAERM CSCc1n[n-]c(=NN)s1 87694479 574018242 /nfs/dbraw/zinc/01/82/42/574018242.db2.gz OXPQSELPGUUKDB-UHFFFAOYSA-N -1 0 176.270 0.687 10 0 ACAERM CCn1nc(C(=O)[O-])cc1N(C)C 259276234 574019721 /nfs/dbraw/zinc/01/97/21/574019721.db2.gz ACFAUHRZMYKFQS-UHFFFAOYSA-N -1 0 183.211 0.667 10 0 ACAERM CCC[C@@H](CC(=O)[O-])NC(=O)NC 128121432 574019954 /nfs/dbraw/zinc/01/99/54/574019954.db2.gz RDMBYEMIJVAZMS-LURJTMIESA-N -1 0 188.227 0.559 10 0 ACAERM Cc1cc([C@](C)([NH3+])C(=O)[O-])cnc1N 104509057 574020278 /nfs/dbraw/zinc/02/02/78/574020278.db2.gz FCKWTNVYCNBHJC-VIFPVBQESA-N -1 0 195.222 0.231 10 0 ACAERM O=C([O-])C[C@@H]1CO[C@H](C2CC2)O1 258466546 574021589 /nfs/dbraw/zinc/02/15/89/574021589.db2.gz DQYLHVSVZFAQJN-SVRRBLITSA-N -1 0 172.180 0.613 10 0 ACAERM O=C([O-])C[C@H]1CO[C@H](C2CC2)O1 258466547 574021674 /nfs/dbraw/zinc/02/16/74/574021674.db2.gz DQYLHVSVZFAQJN-XPUUQOCRSA-N -1 0 172.180 0.613 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1ccc(N)cc1F 104515601 574021689 /nfs/dbraw/zinc/02/16/89/574021689.db2.gz VAAFBEWUNPGAAZ-VIFPVBQESA-N -1 0 198.197 0.666 10 0 ACAERM CNc1ccc([C@](C)([NH3+])C(=O)[O-])cc1 104514824 574021904 /nfs/dbraw/zinc/02/19/04/574021904.db2.gz IMEXIPKKZLVRMU-JTQLQIEISA-N -1 0 194.234 0.987 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1cccnc1F 104513990 574022088 /nfs/dbraw/zinc/02/20/88/574022088.db2.gz SNBAPJFSUMTECI-QMMMGPOBSA-N -1 0 184.170 0.479 10 0 ACAERM O=C([O-])C[C@H]1CO[C@@H](C2CC2)O1 258466545 574022244 /nfs/dbraw/zinc/02/22/44/574022244.db2.gz DQYLHVSVZFAQJN-POYBYMJQSA-N -1 0 172.180 0.613 10 0 ACAERM C/C(=C\C(=O)[O-])c1ccncn1 396080448 574022557 /nfs/dbraw/zinc/02/25/57/574022557.db2.gz KYFIPIJNSLDBDB-GQCTYLIASA-N -1 0 164.164 0.965 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1ccc[nH]c1=O 104513997 574022774 /nfs/dbraw/zinc/02/27/74/574022774.db2.gz UFYVPORIEMBYDH-QMMMGPOBSA-N -1 0 182.179 0.046 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1ccnc(F)c1 104514839 574022903 /nfs/dbraw/zinc/02/29/03/574022903.db2.gz VPIZZGSHIPNABZ-QMMMGPOBSA-N -1 0 184.170 0.479 10 0 ACAERM CC(C)OCC[S@](=O)CC(=O)[O-] 49261188 574024975 /nfs/dbraw/zinc/02/49/75/574024975.db2.gz YTPMTECRMKDLQT-GFCCVEGCSA-N -1 0 194.252 0.245 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1cncc(F)c1 104521722 574025234 /nfs/dbraw/zinc/02/52/34/574025234.db2.gz PXCPMYUXUGWFKL-QMMMGPOBSA-N -1 0 184.170 0.479 10 0 ACAERM O=C([O-])c1cc(CCO)cs1 686126758 574028147 /nfs/dbraw/zinc/02/81/47/574028147.db2.gz UXJLKXNZIDMLPC-UHFFFAOYSA-N -1 0 172.205 0.981 10 0 ACAERM CCc1cnnc(CC(=O)[O-])n1 258467089 574028198 /nfs/dbraw/zinc/02/81/98/574028198.db2.gz HULKRKKBZNMBAR-UHFFFAOYSA-N -1 0 167.168 0.061 10 0 ACAERM C[C@]1(c2noc(=NN)[n-]2)CCCCO1 87764665 574028299 /nfs/dbraw/zinc/02/82/99/574028299.db2.gz AGYCKXPDIGDOGA-MRVPVSSYSA-N -1 0 198.226 0.771 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)c1ccncc1 259284821 574029136 /nfs/dbraw/zinc/02/91/36/574029136.db2.gz VGZSABYIRSXXMQ-YUMQZZPRSA-N -1 0 191.186 0.985 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)c1ccncc1 259284805 574029227 /nfs/dbraw/zinc/02/92/27/574029227.db2.gz VGZSABYIRSXXMQ-HTQZYQBOSA-N -1 0 191.186 0.985 10 0 ACAERM CCC[C@@H](CC(=O)[O-])NC=O 128114026 574029433 /nfs/dbraw/zinc/02/94/33/574029433.db2.gz XJSANQYWELEERA-LURJTMIESA-N -1 0 159.185 0.376 10 0 ACAERM O=C([O-])C1(c2nccs2)COC1 259285044 574029521 /nfs/dbraw/zinc/02/95/21/574029521.db2.gz BUQGLQBPFGWLMX-UHFFFAOYSA-N -1 0 185.204 0.496 10 0 ACAERM O=C([O-])CCc1c[nH]nc1F 259283874 574029632 /nfs/dbraw/zinc/02/96/32/574029632.db2.gz MMJMMDIDODUXHK-UHFFFAOYSA-N -1 0 158.132 0.566 10 0 ACAERM CCC[C@H](CC(=O)[O-])NC(=O)OC 128120326 574029783 /nfs/dbraw/zinc/02/97/83/574029783.db2.gz CMJZZQOKTPDYOP-ZCFIWIBFSA-N -1 0 189.211 0.986 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)c1ccncc1 259284815 574029868 /nfs/dbraw/zinc/02/98/68/574029868.db2.gz VGZSABYIRSXXMQ-SFYZADRCSA-N -1 0 191.186 0.985 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N(CCF)C1 87776018 574031599 /nfs/dbraw/zinc/03/15/99/574031599.db2.gz UVFYOFVRUYMDIE-LURJTMIESA-N -1 0 189.186 0.279 10 0 ACAERM CCc1nc(CNCCC(=O)[O-])no1 49335452 574031666 /nfs/dbraw/zinc/03/16/66/574031666.db2.gz CGDOCCRSPHFXKJ-UHFFFAOYSA-N -1 0 199.210 0.196 10 0 ACAERM O=C([O-])c1cccn(CCF)c1=O 87776016 574031742 /nfs/dbraw/zinc/03/17/42/574031742.db2.gz RZXVBMDPERAKMS-UHFFFAOYSA-N -1 0 185.154 0.516 10 0 ACAERM O=C([O-])C1=NN(CCF)C(=O)CC1 87776010 574031744 /nfs/dbraw/zinc/03/17/44/574031744.db2.gz FGJYNBQVKLLMIC-UHFFFAOYSA-N -1 0 188.158 0.019 10 0 ACAERM O=C([O-])[C@]1(CCF)CCOC1 87776517 574031754 /nfs/dbraw/zinc/03/17/54/574031754.db2.gz QTUOCYQMMVCLCS-SSDOTTSWSA-N -1 0 162.160 0.837 10 0 ACAERM O=C([O-])[C@@]1(CCF)CCOC1 87776516 574031769 /nfs/dbraw/zinc/03/17/69/574031769.db2.gz QTUOCYQMMVCLCS-ZETCQYMHSA-N -1 0 162.160 0.837 10 0 ACAERM Cc1cc(C)nc(O[C@@H](C)C(=O)[O-])n1 143739110 574032153 /nfs/dbraw/zinc/03/21/53/574032153.db2.gz OPJNHNNHUMHNBB-ZETCQYMHSA-N -1 0 196.206 0.945 10 0 ACAERM Cc1c(C(=O)[O-])nnn1CCF 87777072 574032440 /nfs/dbraw/zinc/03/24/40/574032440.db2.gz XAISLDGDSKZGCF-UHFFFAOYSA-N -1 0 173.147 0.254 10 0 ACAERM N#C[N-]C(=O)Cc1ccccc1O 87797791 574036500 /nfs/dbraw/zinc/03/65/00/574036500.db2.gz XPIURRXLVQTRLW-UHFFFAOYSA-N -1 0 176.175 0.532 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1C1COC1 259291795 574036993 /nfs/dbraw/zinc/03/69/93/574036993.db2.gz FWDICWJGGITKKN-PHDIDXHHSA-N -1 0 142.154 0.354 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C1COC1 259291796 574037035 /nfs/dbraw/zinc/03/70/35/574037035.db2.gz FWDICWJGGITKKN-RITPCOANSA-N -1 0 142.154 0.354 10 0 ACAERM CC[C@@H](C)SC[C@@H](O)C(=O)[O-] 393612401 574041201 /nfs/dbraw/zinc/04/12/01/574041201.db2.gz GNTWEMJIZOJGHA-PHDIDXHHSA-N -1 0 178.253 0.964 10 0 ACAERM O=C([O-])[C@@H]1COC[C@@H]1n1cccc1 85352837 574043602 /nfs/dbraw/zinc/04/36/02/574043602.db2.gz XSYQAHRQXPPVFG-SFYZADRCSA-N -1 0 181.191 0.760 10 0 ACAERM O=C([O-])Cn1cc(Cl)sc1=O 85352164 574043648 /nfs/dbraw/zinc/04/36/48/574043648.db2.gz XQNHGAIVRZNBBV-UHFFFAOYSA-N -1 0 193.611 0.648 10 0 ACAERM O[C@@H](F)C(F)(F)CF 112967299 574043899 /nfs/dbraw/zinc/04/38/99/574043899.db2.gz AOWVOSYMBLPOKE-UWTATZPHSA-N -1 0 132.056 0.879 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])C1(C)CCC1 686130377 574047711 /nfs/dbraw/zinc/04/77/11/574047711.db2.gz BHNZVQHKJHYEAX-SSDOTTSWSA-N -1 0 185.223 0.718 10 0 ACAERM O=C1C=C(C(=O)[O-])OC1 113234584 574047751 /nfs/dbraw/zinc/04/77/51/574047751.db2.gz ZKWDXPQRULQLPG-UHFFFAOYSA-N -1 0 128.083 0.683 10 0 ACAERM CC(=O)c1cc(N)cc(C(=O)[O-])c1O 113195189 574047872 /nfs/dbraw/zinc/04/78/72/574047872.db2.gz FVANBPQJWSOFIU-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM COCC(=O)[N-]Oc1ccc(F)cc1 1165800379 760858752 /nfs/dbraw/zinc/85/87/52/760858752.db2.gz MIYPKTTURDBSQK-UHFFFAOYSA-N -1 0 199.181 0.882 10 0 ACAERM CCC(=O)N[C@@H](C)c1nn(C)cc1[O-] 1179921069 761475677 /nfs/dbraw/zinc/47/56/77/761475677.db2.gz MZJJAJIENXLDBW-LURJTMIESA-N -1 0 197.238 0.713 10 0 ACAERM CCC(=O)N[C@H](C)c1nn(C)cc1[O-] 1179921070 761476169 /nfs/dbraw/zinc/47/61/69/761476169.db2.gz MZJJAJIENXLDBW-ZCFIWIBFSA-N -1 0 197.238 0.713 10 0 ACAERM CCOC(=O)C(C)(C)C(=O)[N-]C#N 1181056050 761496165 /nfs/dbraw/zinc/49/61/65/761496165.db2.gz CMSSEIMQCXJXKC-UHFFFAOYSA-N -1 0 184.195 0.173 10 0 ACAERM N#C[N-]C(=O)C1CC2(COC2)C1 1181616372 761521276 /nfs/dbraw/zinc/52/12/76/761521276.db2.gz HWAHFRRBQYDXBG-UHFFFAOYSA-N -1 0 166.180 0.010 10 0 ACAERM CO[C@@H](C)CC(=O)[N-]C#N 1181594427 761521769 /nfs/dbraw/zinc/52/17/69/761521769.db2.gz IBNXYERCOSQZLD-YFKPBYRVSA-N -1 0 142.158 0.009 10 0 ACAERM CO[C@H](C)CC(=O)[N-]C#N 1181594426 761523207 /nfs/dbraw/zinc/52/32/07/761523207.db2.gz IBNXYERCOSQZLD-RXMQYKEDSA-N -1 0 142.158 0.009 10 0 ACAERM N#C[N-]C(=O)CC(F)F 1182966090 761541976 /nfs/dbraw/zinc/54/19/76/761541976.db2.gz FEVLHMNOYNOLQW-UHFFFAOYSA-N -1 0 134.085 0.239 10 0 ACAERM N#C[N-]C(=O)[C@@H]1C[C@@]12CCCOC2 1183739338 761553750 /nfs/dbraw/zinc/55/37/50/761553750.db2.gz WIJBIGSFHMCLIU-IONNQARKSA-N -1 0 180.207 0.400 10 0 ACAERM N#C[N-]C(=O)[C@@H]1C[C@]12CCCOC2 1183739336 761554735 /nfs/dbraw/zinc/55/47/35/761554735.db2.gz WIJBIGSFHMCLIU-CBAPKCEASA-N -1 0 180.207 0.400 10 0 ACAERM N#C[N-]C(=O)[C@H]1C[C@@]12CCCOC2 1183739339 761556544 /nfs/dbraw/zinc/55/65/44/761556544.db2.gz WIJBIGSFHMCLIU-VXNVDRBHSA-N -1 0 180.207 0.400 10 0 ACAERM N#C[N-]C(=O)[C@H]1C[C@]12CCCOC2 1183739330 761558264 /nfs/dbraw/zinc/55/82/64/761558264.db2.gz WIJBIGSFHMCLIU-APPZFPTMSA-N -1 0 180.207 0.400 10 0 ACAERM CC(=O)N[C@@H](c1nn[n-]n1)C(C)C 95197866 1422287227 /nfs/dbraw/zinc/28/72/27/1422287227.db2.gz GNWIRQFAPJKZOZ-ZCFIWIBFSA-N -1 0 183.215 0.033 10 0 ACAERM C1C[C@@H](CCc2nn[n-]n2)CO1 307542889 1422290672 /nfs/dbraw/zinc/29/06/72/1422290672.db2.gz QTUJWFKAJQGQBW-ZCFIWIBFSA-N -1 0 168.200 0.169 10 0 ACAERM FC(F)(F)Cc1nn[n-]n1 20077643 1422291885 /nfs/dbraw/zinc/29/18/85/1422291885.db2.gz AUAYQCGQHJOVPA-UHFFFAOYSA-N -1 0 152.079 0.305 10 0 ACAERM COc1ccc(Nc2nnn[n-]2)cc1 95191722 1422292913 /nfs/dbraw/zinc/29/29/13/1422292913.db2.gz ZTRZLVBRHFLDJG-UHFFFAOYSA-N -1 0 191.194 0.952 10 0 ACAERM C1CC(OCCc2nn[n-]n2)C1 95107333 1422293043 /nfs/dbraw/zinc/29/30/43/1422293043.db2.gz IUVOTOUIHBNQLG-UHFFFAOYSA-N -1 0 168.200 0.311 10 0 ACAERM Oc1cccc(Oc2nnn[n-]2)c1 30691055 1423215855 /nfs/dbraw/zinc/21/58/55/1423215855.db2.gz DZHBTQHPZSGDOR-UHFFFAOYSA-N -1 0 178.151 0.698 10 0 endogenous,in-man ACAERM CCCCCNC(=O)c1nnn[n-]1 87441387 1423217089 /nfs/dbraw/zinc/21/70/89/1423217089.db2.gz PZSHYAKDKPNNPL-UHFFFAOYSA-N -1 0 183.215 0.120 10 0 ACAERM C[C@H](Nc1nnn[n-]1)c1ccco1 95230516 1423218360 /nfs/dbraw/zinc/21/83/60/1423218360.db2.gz HEGUQJSNXWKOHS-YFKPBYRVSA-N -1 0 179.183 0.966 10 0 ACAERM FC(F)(F)SCCc1nn[n-]n1 123507994 1423220561 /nfs/dbraw/zinc/22/05/61/1423220561.db2.gz PWYJNTBVAORNKU-UHFFFAOYSA-N -1 0 198.173 0.995 10 0 ACAERM COCC[C@H](C)c1nn[n-]n1 95242372 1423222733 /nfs/dbraw/zinc/22/27/33/1423222733.db2.gz UKYHNEPJZVMHOV-YFKPBYRVSA-N -1 0 156.189 0.340 10 0 ACAERM Nc1ccccc1CCc1nnn[n-]1 82530229 1423223774 /nfs/dbraw/zinc/22/37/74/1423223774.db2.gz JCNOXTXMGALZPW-UHFFFAOYSA-N -1 0 189.222 0.567 10 0 ACAERM CC1(NC(=O)c2nnn[n-]2)CCCC1 87443210 1423224358 /nfs/dbraw/zinc/22/43/58/1423224358.db2.gz SUEKZVFBLRYVSW-UHFFFAOYSA-N -1 0 195.226 0.262 10 0 ACAERM C[C@@H](NC(=O)C(C)(C)C)c1nn[n-]n1 44342992 1423225024 /nfs/dbraw/zinc/22/50/24/1423225024.db2.gz KWOATTIKDXJGKM-RXMQYKEDSA-N -1 0 197.242 0.423 10 0 ACAERM CCSCCCc1nn[n-]n1 95303802 1423225627 /nfs/dbraw/zinc/22/56/27/1423225627.db2.gz VBGNALCSARBMIW-UHFFFAOYSA-N -1 0 172.257 0.885 10 0 ACAERM CC[C@@H](C)[C@@H](C)NC(=O)c1nnn[n-]1 87443319 1423230127 /nfs/dbraw/zinc/23/01/27/1423230127.db2.gz TVWAWRLPKBMYSK-PHDIDXHHSA-N -1 0 197.242 0.364 10 0 ACAERM C1CC(c2nn[n-]n2)CCS1 95128722 1423231412 /nfs/dbraw/zinc/23/14/12/1423231412.db2.gz LBRWHMXLMMLOHZ-UHFFFAOYSA-N -1 0 170.241 0.810 10 0 ACAERM c1cc(CCCc2nn[n-]n2)c[nH]1 71497190 1423231710 /nfs/dbraw/zinc/23/17/10/1423231710.db2.gz UEVVQAZVFISRQT-UHFFFAOYSA-N -1 0 177.211 0.703 10 0 ACAERM Cc1ccc(Nc2nnn[n-]2)nc1 95213108 1423234890 /nfs/dbraw/zinc/23/48/90/1423234890.db2.gz WCXKSFQTMGGOEO-UHFFFAOYSA-N -1 0 176.183 0.647 10 0 ACAERM C[C@H](NC(=O)c1nnn[n-]1)C1CCC1 124322627 1423243224 /nfs/dbraw/zinc/24/32/24/1423243224.db2.gz ZFBOGCFYDURQMW-YFKPBYRVSA-N -1 0 195.226 0.118 10 0 ACAERM Cc1ncccc1-c1nn[n-]n1 95209479 1423243437 /nfs/dbraw/zinc/24/34/37/1423243437.db2.gz ONQKYCMVHIBRBH-UHFFFAOYSA-N -1 0 161.168 0.570 10 0 ACAERM C[C@@H]1CCCCN1c1nnn[n-]1 95160514 1423251351 /nfs/dbraw/zinc/25/13/51/1423251351.db2.gz QCZMVNODUJQYQN-ZCFIWIBFSA-N -1 0 167.216 0.579 10 0 ACAERM CC(C)(C)CCNC(=O)c1nn[n-]n1 130128309 1423257807 /nfs/dbraw/zinc/25/78/07/1423257807.db2.gz BADHYAVWBXXZEK-UHFFFAOYSA-N -1 0 197.242 0.366 10 0 ACAERM CCC[C@@H](C)Nc1nnn[n-]1 95276635 1423257913 /nfs/dbraw/zinc/25/79/13/1423257913.db2.gz MVTPNHVMDVPZMZ-RXMQYKEDSA-N -1 0 155.205 0.800 10 0 ACAERM C[C@H](NC(=O)[C@H]1C[C@@H]1C)c1nn[n-]n1 44345109 1423259739 /nfs/dbraw/zinc/25/97/39/1423259739.db2.gz NUAWNVHXNSZMBC-ZLUOBGJFSA-N -1 0 195.226 0.033 10 0 ACAERM C[C@H]1[C@H](C)CCN1C(=O)c1nnn[n-]1 307508804 1423266575 /nfs/dbraw/zinc/26/65/75/1423266575.db2.gz NOLRHSATFHHPTF-RITPCOANSA-N -1 0 195.226 0.070 10 0 ACAERM CC1(CNc2nnn[n-]2)CCOCC1 306316508 1423266723 /nfs/dbraw/zinc/26/67/23/1423266723.db2.gz RKSJEGNQWSQXQN-UHFFFAOYSA-N -1 0 197.242 0.428 10 0 ACAERM CC[C@H]1CCCCN1c1nnn[n-]1 95163111 1423274023 /nfs/dbraw/zinc/27/40/23/1423274023.db2.gz TYRQZACAVVEJHC-ZETCQYMHSA-N -1 0 181.243 0.969 10 0 ACAERM CCn1cc(Cc2nnn[n-]2)cn1 50540291 1423275982 /nfs/dbraw/zinc/27/59/82/1423275982.db2.gz WAKDTOFQWOTKDT-UHFFFAOYSA-N -1 0 178.199 0.007 10 0 ACAERM FC1(F)CC(Cc2nn[n-]n2)C1 307248659 1423281400 /nfs/dbraw/zinc/28/14/00/1423281400.db2.gz AVILQJREWWADEN-UHFFFAOYSA-N -1 0 174.154 0.788 10 0 ACAERM CCc1cc(Cc2nnn[n-]2)n(C)n1 84245262 1423281466 /nfs/dbraw/zinc/28/14/66/1423281466.db2.gz FLOLBQRFCQUYOX-UHFFFAOYSA-N -1 0 192.226 0.086 10 0 ACAERM CO[C@@H]1CCC[C@H](c2nn[n-]n2)C1 69849468 1423283395 /nfs/dbraw/zinc/28/33/95/1423283395.db2.gz XEBIQKYWSQPZTP-NKWVEPMBSA-N -1 0 182.227 0.872 10 0 ACAERM CC(C)CCc1nn[n-]n1 20077638 1423284323 /nfs/dbraw/zinc/28/43/23/1423284323.db2.gz JQFBGNWACRFUBQ-UHFFFAOYSA-N -1 0 140.190 0.788 10 0 ACAERM COc1cccc(Cc2nnn[n-]2)c1 20077603 1423290054 /nfs/dbraw/zinc/29/00/54/1423290054.db2.gz BJVUZCRWGYRXJM-UHFFFAOYSA-N -1 0 190.206 0.799 10 0 ACAERM O=CNc1cccc(-c2nn[n-]n2)c1 83145330 1423294028 /nfs/dbraw/zinc/29/40/28/1423294028.db2.gz OWCSGJUDGMZBJN-UHFFFAOYSA-N -1 0 189.178 0.435 10 0 ACAERM CC(C)Cc1nn[n-]n1 20074820 1423297718 /nfs/dbraw/zinc/29/77/18/1423297718.db2.gz ZLBXUIXROSEIIW-UHFFFAOYSA-N -1 0 126.163 0.398 10 0 ACAERM CN(C(=O)c1nnn[n-]1)C1CCCC1 87442054 1423302743 /nfs/dbraw/zinc/30/27/43/1423302743.db2.gz IRFCLPVAUAGMPO-UHFFFAOYSA-N -1 0 195.226 0.214 10 0 ACAERM c1cnc(CSc2nnn[n-]2)nc1 307743030 1423308771 /nfs/dbraw/zinc/30/87/71/1423308771.db2.gz LMJKOBDRXPAJKT-UHFFFAOYSA-N -1 0 194.223 0.282 10 0 ACAERM CCC(C)(C)N(C)C(=O)c1nnn[n-]1 87444456 1423306727 /nfs/dbraw/zinc/30/67/27/1423306727.db2.gz MMMMLWKLULFFON-UHFFFAOYSA-N -1 0 197.242 0.460 10 0 ACAERM CC(C)OCCCc1nn[n-]n1 95208615 1423309437 /nfs/dbraw/zinc/30/94/37/1423309437.db2.gz XOUKDCFOCUHHLG-UHFFFAOYSA-N -1 0 170.216 0.557 10 0 ACAERM O=C(NCC1=CCCC1)c1nnn[n-]1 702322860 1423311864 /nfs/dbraw/zinc/31/18/64/1423311864.db2.gz JZKKNLGPFBHSEJ-UHFFFAOYSA-N -1 0 193.210 0.040 10 0 ACAERM CC(C)Oc1cc(-c2nn[n-]n2)on1 21989559 1423312088 /nfs/dbraw/zinc/31/20/88/1423312088.db2.gz YKXXTEMETYQRNH-UHFFFAOYSA-N -1 0 195.182 0.642 10 0 ACAERM CN(CCC1CC1)C(=O)c1nnn[n-]1 308555003 1423312259 /nfs/dbraw/zinc/31/22/59/1423312259.db2.gz YXWCQFWQZDIMKZ-UHFFFAOYSA-N -1 0 195.226 0.072 10 0 ACAERM Cc1ccncc1-c1nn[n-]n1 34075641 1423319860 /nfs/dbraw/zinc/31/98/60/1423319860.db2.gz VNTKQLAAGVKFEG-UHFFFAOYSA-N -1 0 161.168 0.570 10 0 ACAERM C1CO[C@H](CCNc2nnn[n-]2)C1 95120226 1423323647 /nfs/dbraw/zinc/32/36/47/1423323647.db2.gz RJDCAKNHHVKTCI-LURJTMIESA-N -1 0 183.215 0.181 10 0 ACAERM CCc1ccc(CNc2nnn[n-]2)o1 306253239 1423325896 /nfs/dbraw/zinc/32/58/96/1423325896.db2.gz VSYDPQQYGJLBBZ-UHFFFAOYSA-N -1 0 193.210 0.967 10 0 ACAERM CC1(C)CC[C@H]1NC(=O)c1nnn[n-]1 306219177 1423326776 /nfs/dbraw/zinc/32/67/76/1423326776.db2.gz GERHWWGUIBPKEN-RXMQYKEDSA-N -1 0 195.226 0.118 10 0 ACAERM FC(F)c1nn[n-]n1 95121192 1423328039 /nfs/dbraw/zinc/32/80/39/1423328039.db2.gz YSUSOIHFLCQBLT-UHFFFAOYSA-N -1 0 120.062 0.137 10 0 ACAERM C[C@@H]1CC[C@@H](c2nn[n-]n2)O1 306896767 1423328366 /nfs/dbraw/zinc/32/83/66/1423328366.db2.gz QRBNLMTZXWJSOO-UHNVWZDZSA-N -1 0 154.173 0.440 10 0 ACAERM COc1cc(Cc2nnn[n-]2)sn1 307614806 1423330485 /nfs/dbraw/zinc/33/04/85/1423330485.db2.gz PBWJPRLRVASKQS-UHFFFAOYSA-N -1 0 197.223 0.256 10 0 ACAERM C[C@H]1C[C@H]1c1nn[n-]n1 83804888 1423335153 /nfs/dbraw/zinc/33/51/53/1423335153.db2.gz GESNTDGYUBXINV-IUYQGCFVSA-N -1 0 124.147 0.323 10 0 ACAERM COc1cccc(Cc2nnn[n-]2)n1 69637708 1423336927 /nfs/dbraw/zinc/33/69/27/1423336927.db2.gz YNDRMJMPNOUHFD-UHFFFAOYSA-N -1 0 191.194 0.194 10 0 ACAERM CC(C)(C)NC(=O)CCc1nn[n-]n1 95204774 1423345275 /nfs/dbraw/zinc/34/52/75/1423345275.db2.gz WZAOJVSUERQKIW-UHFFFAOYSA-N -1 0 197.242 0.047 10 0 ACAERM C[C@H](c1nn[n-]n1)N(C)C(=O)C1CC1 95136225 1423347632 /nfs/dbraw/zinc/34/76/32/1423347632.db2.gz KQXKYWQDMYSBPF-RXMQYKEDSA-N -1 0 195.226 0.129 10 0 ACAERM C[C@H](NC(=O)C(C)(C)C)c1nn[n-]n1 44342987 1423349527 /nfs/dbraw/zinc/34/95/27/1423349527.db2.gz KWOATTIKDXJGKM-YFKPBYRVSA-N -1 0 197.242 0.423 10 0 ACAERM C1CC(Sc2nn[n-]n2)C1 307557701 1423353158 /nfs/dbraw/zinc/35/31/58/1423353158.db2.gz VLBIKDHBLKBLKK-UHFFFAOYSA-N -1 0 156.214 0.844 10 0 ACAERM C[C@H](Nc1nnn[n-]1)c1cccnc1 95230482 1423353179 /nfs/dbraw/zinc/35/31/79/1423353179.db2.gz YRSGBHZMUDRNFG-LURJTMIESA-N -1 0 190.210 0.768 10 0 ACAERM CCCC[C@@H](C)NC(=O)c1nnn[n-]1 87443832 1423355099 /nfs/dbraw/zinc/35/50/99/1423355099.db2.gz WBPGNESGTYDMHG-ZCFIWIBFSA-N -1 0 197.242 0.508 10 0 ACAERM C[C@@H]1C[C@H]1Nc1nnn[n-]1 95252954 1423355791 /nfs/dbraw/zinc/35/57/91/1423355791.db2.gz FGUUJDZNYHHFHR-QWWZWVQMSA-N -1 0 139.162 0.020 10 0 ACAERM C1c2c(-c3nn[n-]n3)n[nH]c2[C@H]2C[C@@H]12 38218660 1423356064 /nfs/dbraw/zinc/35/60/64/1423356064.db2.gz DKSPRNJUDCWTID-IMJSIDKUSA-N -1 0 188.194 0.249 10 0 in-vitro ACAERM Cc1ncsc1CNc1nnn[n-]1 306472045 1423357903 /nfs/dbraw/zinc/35/79/03/1423357903.db2.gz SMUSULLBHXIZOO-UHFFFAOYSA-N -1 0 196.239 0.577 10 0 ACAERM Cc1occc1-c1nn[n-]n1 95328488 1423359548 /nfs/dbraw/zinc/35/95/48/1423359548.db2.gz BYJZUGUVFUZFSY-UHFFFAOYSA-N -1 0 150.141 0.768 10 0 ACAERM COc1ccc(-c2nn[n-]n2)cn1 95192009 1423361593 /nfs/dbraw/zinc/36/15/93/1423361593.db2.gz QNRXRUHXKVKGBR-UHFFFAOYSA-N -1 0 177.167 0.270 10 0 ACAERM C1C[C@@H](c2nn[n-]n2)CS1 95127221 1423362279 /nfs/dbraw/zinc/36/22/79/1423362279.db2.gz BKCYETNPDDNQIF-SCSAIBSYSA-N -1 0 156.214 0.420 10 0 ACAERM CC(=O)N1CCCC[C@H]1c1nn[n-]n1 95130961 1423362536 /nfs/dbraw/zinc/36/25/36/1423362536.db2.gz PBFXIOHWEHTXQP-ZETCQYMHSA-N -1 0 195.226 0.273 10 0 ACAERM CCC(C)(C)c1nn[n-]n1 33890812 1423367663 /nfs/dbraw/zinc/36/76/63/1423367663.db2.gz FGCGZUFQSOYAJG-UHFFFAOYSA-N -1 0 140.190 0.887 10 0 ACAERM O=C(C=CC1CC1)Nc1nn[n-]n1 306356820 1423369320 /nfs/dbraw/zinc/36/93/20/1423369320.db2.gz UFLJWTUZYRPAJG-ONEGZZNKSA-N -1 0 179.183 0.104 10 0 ACAERM CO[C@H]1CCC[C@@H]1Nc1nnn[n-]1 95297546 1423369355 /nfs/dbraw/zinc/36/93/55/1423369355.db2.gz RCEVZBQLSHAOOJ-WDSKDSINSA-N -1 0 183.215 0.179 10 0 ACAERM C[C@@H]1CCC[C@H]1NC(=O)c1nnn[n-]1 87444204 1423373385 /nfs/dbraw/zinc/37/33/85/1423373385.db2.gz MXULSRWNXWFHKQ-PHDIDXHHSA-N -1 0 195.226 0.118 10 0 ACAERM CC(C)[C@H](C)CNC(=O)c1nnn[n-]1 87444718 1423373439 /nfs/dbraw/zinc/37/34/39/1423373439.db2.gz DIESUDPAQVICFW-ZCFIWIBFSA-N -1 0 197.242 0.222 10 0 ACAERM CCCSc1nn[n-]n1 95171659 1423374017 /nfs/dbraw/zinc/37/40/17/1423374017.db2.gz FKBCMVPFQYAXLU-UHFFFAOYSA-N -1 0 144.203 0.702 10 0 ACAERM COCC1(Cc2nn[n-]n2)CCC1 308328506 1423382334 /nfs/dbraw/zinc/38/23/34/1423382334.db2.gz IRKULCVXLOVHTB-UHFFFAOYSA-N -1 0 182.227 0.559 10 0 ACAERM Cc1sccc1[C@H]([NH3+])c1nnn[n-]1 306162239 1423383913 /nfs/dbraw/zinc/38/39/13/1423383913.db2.gz SEJLSIIMMOSIQV-LURJTMIESA-N -1 0 195.251 0.618 10 0 ACAERM C[C@H](c1nnn[n-]1)n1cccc1 44932015 1423386646 /nfs/dbraw/zinc/38/66/46/1423386646.db2.gz REXMCZWQZLHMAZ-ZCFIWIBFSA-N -1 0 163.184 0.611 10 0 ACAERM O=C(NCCCC1CC1)c1nn[n-]n1 157111636 1423393262 /nfs/dbraw/zinc/39/32/62/1423393262.db2.gz CZRMZYPJAAWQRH-UHFFFAOYSA-N -1 0 195.226 0.120 10 0 ACAERM CCC[C@@H](COC)Nc1nnn[n-]1 95276804 1423396934 /nfs/dbraw/zinc/39/69/34/1423396934.db2.gz KQSOJZLXEXGHJF-LURJTMIESA-N -1 0 185.231 0.427 10 0 ACAERM O=C(Cc1nn[n-]n1)c1cccs1 95235802 1423400992 /nfs/dbraw/zinc/40/09/92/1423400992.db2.gz RTSNKZUMQFFAFK-UHFFFAOYSA-N -1 0 194.219 0.687 10 0 ACAERM CN(CC1CCC1)C(=O)c1nnn[n-]1 87444029 1423401664 /nfs/dbraw/zinc/40/16/64/1423401664.db2.gz QXSDDMOAWPKXTQ-UHFFFAOYSA-N -1 0 195.226 0.072 10 0 ACAERM FC(F)CSc1nn[n-]n1 307525052 1423401981 /nfs/dbraw/zinc/40/19/81/1423401981.db2.gz DEZPFZJLPZDEER-UHFFFAOYSA-N -1 0 166.156 0.557 10 0 ACAERM COCC[C@H](C)Nc1nnn[n-]1 95225429 1423402035 /nfs/dbraw/zinc/40/20/35/1423402035.db2.gz KAGKXZRFNVOBTF-YFKPBYRVSA-N -1 0 171.204 0.037 10 0 ACAERM Cc1ccc(C)n1Cc1nnn[n-]1 44932017 1423404211 /nfs/dbraw/zinc/40/42/11/1423404211.db2.gz VSYXTRRUOUEVMD-UHFFFAOYSA-N -1 0 177.211 0.666 10 0 ACAERM Fc1ccc(CNc2nnn[n-]2)cn1 307707362 1423412044 /nfs/dbraw/zinc/41/20/44/1423412044.db2.gz HDLPBDQOVOERBN-UHFFFAOYSA-N -1 0 194.173 0.346 10 0 ACAERM CC[C@@H](OC)c1nn[n-]n1 131029985 1423415193 /nfs/dbraw/zinc/41/51/93/1423415193.db2.gz AGYDVSJWKVWRGC-SCSAIBSYSA-N -1 0 142.162 0.297 10 0 ACAERM c1cncc(CSc2nnn[n-]2)c1 59632594 1423419474 /nfs/dbraw/zinc/41/94/74/1423419474.db2.gz UJRJEMIZCXALHV-UHFFFAOYSA-N -1 0 193.235 0.887 10 0 ACAERM FC1(CNc2nnn[n-]2)CC1 306862929 1423424860 /nfs/dbraw/zinc/42/48/60/1423424860.db2.gz HVLFEHOVXRCWAS-UHFFFAOYSA-N -1 0 157.152 0.114 10 0 ACAERM Cc1ccc(CCc2nnn[n-]2)nc1 95324496 1423424889 /nfs/dbraw/zinc/42/48/89/1423424889.db2.gz NMOSSFQXKQEZLB-UHFFFAOYSA-N -1 0 189.222 0.688 10 0 ACAERM CC[C@@H](CSC)Nc1nnn[n-]1 693730114 1423425149 /nfs/dbraw/zinc/42/51/49/1423425149.db2.gz MPJNRVKVFKLFHO-YFKPBYRVSA-N -1 0 187.272 0.753 10 0 ACAERM OC1(CCSc2nn[n-]n2)CC1 308096435 1423426484 /nfs/dbraw/zinc/42/64/84/1423426484.db2.gz YXZVPJNJUSPNJQ-UHFFFAOYSA-N -1 0 186.240 0.207 10 0 ACAERM FC(F)(F)COCc1nn[n-]n1 95121888 1423427291 /nfs/dbraw/zinc/42/72/91/1423427291.db2.gz MJPAZXMAYJIUCQ-UHFFFAOYSA-N -1 0 182.105 0.279 10 0 ACAERM C1CC[C@H](Cc2nn[n-]n2)OC1 36231257 1423428155 /nfs/dbraw/zinc/42/81/55/1423428155.db2.gz YRIRZDZHBBPFAF-ZCFIWIBFSA-N -1 0 168.200 0.311 10 0 ACAERM C[C@H]1C[C@@H]1CC(=O)Nc1nn[n-]n1 307420546 1423428390 /nfs/dbraw/zinc/42/83/90/1423428390.db2.gz MDDQOAIHBFRZJN-CRCLSJGQSA-N -1 0 181.199 0.184 10 0 ACAERM FC(F)(F)OCCc1nn[n-]n1 84178326 1423430906 /nfs/dbraw/zinc/43/09/06/1423430906.db2.gz YNVOSRUHHHRGFP-UHFFFAOYSA-N -1 0 182.105 0.279 10 0 ACAERM COC(C)(C)Cc1nn[n-]n1 307437269 1423431290 /nfs/dbraw/zinc/43/12/90/1423431290.db2.gz LWAJKWMCPCTGDI-UHFFFAOYSA-N -1 0 156.189 0.167 10 0 ACAERM CC(C)SCc1nn[n-]n1 71773825 1423435993 /nfs/dbraw/zinc/43/59/93/1423435993.db2.gz JGGGFIMCJBRTPQ-UHFFFAOYSA-N -1 0 158.230 0.841 10 0 ACAERM CC[C@@H](C)NC(=O)CCc1nn[n-]n1 95275018 1423436187 /nfs/dbraw/zinc/43/61/87/1423436187.db2.gz MCIICAWDXPJJFM-ZCFIWIBFSA-N -1 0 197.242 0.047 10 0 ACAERM CCCCC(=O)N[C@@H](C)c1nn[n-]n1 44885644 1423436217 /nfs/dbraw/zinc/43/62/17/1423436217.db2.gz XHMNFLYLSBHYPS-LURJTMIESA-N -1 0 197.242 0.567 10 0 ACAERM CC1(C)CC[C@H](Cc2nn[n-]n2)O1 166193928 1423436274 /nfs/dbraw/zinc/43/62/74/1423436274.db2.gz JHMOORYUNPTXDI-ZCFIWIBFSA-N -1 0 182.227 0.700 10 0 ACAERM C[C@H]1C[C@@H]1Nc1nnn[n-]1 95252953 1423436893 /nfs/dbraw/zinc/43/68/93/1423436893.db2.gz FGUUJDZNYHHFHR-IMJSIDKUSA-N -1 0 139.162 0.020 10 0 ACAERM Cc1cc(CSc2nn[n-]n2)on1 306253936 1423440083 /nfs/dbraw/zinc/44/00/83/1423440083.db2.gz NORCQXANPCIGKL-UHFFFAOYSA-N -1 0 197.223 0.788 10 0 ACAERM C[C@H](Nc1cnccn1)c1nnn[n-]1 44931438 1423440428 /nfs/dbraw/zinc/44/04/28/1423440428.db2.gz YVZPNCZAXVCJLQ-YFKPBYRVSA-N -1 0 191.198 0.163 10 0 ACAERM CCCCCNC(=O)Cc1nn[n-]n1 95170973 1423443520 /nfs/dbraw/zinc/44/35/20/1423443520.db2.gz VVXSCLBMSJXTLS-UHFFFAOYSA-N -1 0 197.242 0.049 10 0 ACAERM CO[C@H](c1nn[n-]n1)C(C)C 131028858 1423444638 /nfs/dbraw/zinc/44/46/38/1423444638.db2.gz IDJFWPUBCPPEJM-YFKPBYRVSA-N -1 0 156.189 0.543 10 0 ACAERM C[C@@]1(c2nn[n-]n2)CCCO1 87226356 1423445374 /nfs/dbraw/zinc/44/53/74/1423445374.db2.gz POYRDZJFKCMPTJ-LURJTMIESA-N -1 0 154.173 0.225 10 0 ACAERM CC(C)(c1ccncc1)c1nnn[n-]1 95138447 1423445672 /nfs/dbraw/zinc/44/56/72/1423445672.db2.gz NNENYFQUNLHGEP-UHFFFAOYSA-N -1 0 189.222 0.921 10 0 ACAERM CO[C@@H]1CCCC[C@H]1c1nn[n-]n1 307332346 1423448143 /nfs/dbraw/zinc/44/81/43/1423448143.db2.gz FDZGXUFTIKSOHA-RNFRBKRXSA-N -1 0 182.227 0.872 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)c1ccccn1 95230455 1423450684 /nfs/dbraw/zinc/45/06/84/1423450684.db2.gz QFIOZEILPGUROF-ZCFIWIBFSA-N -1 0 190.210 0.768 10 0 ACAERM C[NH2+][C@@H](c1nnn[n-]1)c1cccs1 84455258 1423451546 /nfs/dbraw/zinc/45/15/46/1423451546.db2.gz OIFPDJRDUZPJMJ-ZCFIWIBFSA-N -1 0 195.251 0.570 10 0 ACAERM CCCC(=O)NC[C@@H](C)c1nn[n-]n1 95264483 1423451752 /nfs/dbraw/zinc/45/17/52/1423451752.db2.gz QZJAFNKFNNXIMY-ZCFIWIBFSA-N -1 0 197.242 0.220 10 0 ACAERM c1ccc(CCNc2nnn[n-]2)cc1 83341451 1423452553 /nfs/dbraw/zinc/45/25/53/1423452553.db2.gz BGHKNZNNWUWWFY-UHFFFAOYSA-N -1 0 189.222 0.854 10 0 ACAERM CCCCN(C)C(=O)c1nnn[n-]1 87441418 1423455017 /nfs/dbraw/zinc/45/50/17/1423455017.db2.gz OYXYLRQCKRQOLN-UHFFFAOYSA-N -1 0 183.215 0.072 10 0 ACAERM CN(Cc1nnn[n-]1)c1nccs1 307577161 1423456874 /nfs/dbraw/zinc/45/68/74/1423456874.db2.gz LLWDEGKBWUJKJG-UHFFFAOYSA-N -1 0 196.239 0.293 10 0 ACAERM C[C@@H]1CCN(C(=O)c2nnn[n-]2)[C@@H]1C 307508801 1423457519 /nfs/dbraw/zinc/45/75/19/1423457519.db2.gz NOLRHSATFHHPTF-PHDIDXHHSA-N -1 0 195.226 0.070 10 0 ACAERM c1ccc(CCNc2nnn[n-]2)nc1 95187271 1423458483 /nfs/dbraw/zinc/45/84/83/1423458483.db2.gz XTJUBQSHOZUZAM-UHFFFAOYSA-N -1 0 190.210 0.249 10 0 ACAERM C1CC(CCc2nn[n-]n2)CCO1 95127298 1423462345 /nfs/dbraw/zinc/46/23/45/1423462345.db2.gz DIMXQOREKZBEDT-UHFFFAOYSA-N -1 0 182.227 0.559 10 0 ACAERM CC(C)(C)Cc1nn[n-]n1 34155547 1423464159 /nfs/dbraw/zinc/46/41/59/1423464159.db2.gz QNRKQCHWHGUYRU-UHFFFAOYSA-N -1 0 140.190 0.788 10 0 ACAERM C1CC(c2nn[n-]n2)C1 80231748 1423464443 /nfs/dbraw/zinc/46/44/43/1423464443.db2.gz PKPQGZLJKQWHJF-UHFFFAOYSA-N -1 0 124.147 0.467 10 0 ACAERM c1ccn(CCCc2nn[n-]n2)c1 95187072 1423466076 /nfs/dbraw/zinc/46/60/76/1423466076.db2.gz UVGNFGZGYCNIJP-UHFFFAOYSA-N -1 0 177.211 0.634 10 0 ACAERM Fc1ccc(NCc2nnn[n-]2)nc1 44931554 1423466103 /nfs/dbraw/zinc/46/61/03/1423466103.db2.gz SOLKNDPJVKQHBL-UHFFFAOYSA-N -1 0 194.173 0.346 10 0 ACAERM Cc1c(N)cccc1-c1nn[n-]n1 82529338 1423466841 /nfs/dbraw/zinc/46/68/41/1423466841.db2.gz JKNWYPJJISZEML-UHFFFAOYSA-N -1 0 175.195 0.757 10 0 ACAERM COC(C)(C)CCc1nn[n-]n1 231029581 1423467656 /nfs/dbraw/zinc/46/76/56/1423467656.db2.gz CGDMKVGPYZDTSU-UHFFFAOYSA-N -1 0 170.216 0.557 10 0 ACAERM CN[C@H](c1nn[n-]n1)c1ccco1 84445243 1423469604 /nfs/dbraw/zinc/46/96/04/1423469604.db2.gz KQZXYKUCGUPENX-LURJTMIESA-N -1 0 179.183 0.102 10 0 ACAERM C[C@@H]1C[C@@H]1Cc1nn[n-]n1 95159861 1423471985 /nfs/dbraw/zinc/47/19/85/1423471985.db2.gz XRJNCQWQEFDLGC-RFZPGFLSSA-N -1 0 138.174 0.398 10 0 ACAERM c1cnnc(SCc2nnn[n-]2)c1 306613205 1423472640 /nfs/dbraw/zinc/47/26/40/1423472640.db2.gz KFBLWBRRVOXOSL-UHFFFAOYSA-N -1 0 194.223 0.282 10 0 ACAERM Cc1ncc(Cc2nnn[n-]2)s1 95215070 1423476264 /nfs/dbraw/zinc/47/62/64/1423476264.db2.gz OTQSXEUPZQBTLL-UHFFFAOYSA-N -1 0 181.224 0.555 10 0 ACAERM Cc1cccc(NCc2nnn[n-]2)n1 44931504 1423476489 /nfs/dbraw/zinc/47/64/89/1423476489.db2.gz ZZMGWNUXHFRSIQ-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM O=C([O-])CO[C@H]1CCOC[C@H]1F 1225023792 764279962 /nfs/dbraw/zinc/27/99/62/764279962.db2.gz NYRLTBIPYBFCHE-RITPCOANSA-N -1 0 178.159 0.215 10 0 ACAERM O=C([O-])CO[C@@H]1CCOC[C@H]1F 1225023791 764280459 /nfs/dbraw/zinc/28/04/59/764280459.db2.gz NYRLTBIPYBFCHE-PHDIDXHHSA-N -1 0 178.159 0.215 10 0 ACAERM O=C([O-])CO[C@H]1CCOC[C@@H]1F 1225023793 764281197 /nfs/dbraw/zinc/28/11/97/764281197.db2.gz NYRLTBIPYBFCHE-WDSKDSINSA-N -1 0 178.159 0.215 10 0 ACAERM Clc1cccnc1-c1nn[n-]n1 95220028 1423479823 /nfs/dbraw/zinc/47/98/23/1423479823.db2.gz AHWYLPYCUFKFQY-UHFFFAOYSA-N -1 0 181.586 0.915 10 0 ACAERM C[C@H]1OCC[C@H]1COCC(=O)[O-] 1225023172 764281780 /nfs/dbraw/zinc/28/17/80/764281780.db2.gz ZIAYIRGRWGOQRA-RQJHMYQMSA-N -1 0 174.196 0.513 10 0 ACAERM O=C([O-])CO[C@@H]1CCOC[C@@H]1F 1225023789 764282123 /nfs/dbraw/zinc/28/21/23/764282123.db2.gz NYRLTBIPYBFCHE-NTSWFWBYSA-N -1 0 178.159 0.215 10 0 ACAERM CC1(C)OCC[C@H]1c1nn[n-]n1 95231050 1423480313 /nfs/dbraw/zinc/48/03/13/1423480313.db2.gz VTXSFULQOVGZRK-YFKPBYRVSA-N -1 0 168.200 0.482 10 0 ACAERM O=C([O-])COC1CC2(COC2)C1 1225024541 764283204 /nfs/dbraw/zinc/28/32/04/764283204.db2.gz USAGVXPVOULYAP-UHFFFAOYSA-N -1 0 172.180 0.267 10 0 ACAERM O=C([O-])COC1CC(F)(F)C1 1225024690 764283695 /nfs/dbraw/zinc/28/36/95/764283695.db2.gz ZOFHKCFTVHWVNM-UHFFFAOYSA-N -1 0 166.123 0.885 10 0 ACAERM C[C@H]1CC[C@@H](c2nn[n-]n2)O1 306896768 1423482966 /nfs/dbraw/zinc/48/29/66/1423482966.db2.gz QRBNLMTZXWJSOO-WHFBIAKZSA-N -1 0 154.173 0.440 10 0 ACAERM FC(F)C1(CNc2nnn[n-]2)CC1 307266820 1423485061 /nfs/dbraw/zinc/48/50/61/1423485061.db2.gz DFVQGRZXHIJODA-UHFFFAOYSA-N -1 0 189.169 0.657 10 0 ACAERM C[C@@H](NCc1nn[n-]n1)c1ccco1 44927859 1423485883 /nfs/dbraw/zinc/48/58/83/1423485883.db2.gz VFOOIOPFUFDBAM-ZCFIWIBFSA-N -1 0 193.210 0.644 10 0 ACAERM C1COC[C@@H](Sc2nn[n-]n2)C1 307115736 1423485868 /nfs/dbraw/zinc/48/58/68/1423485868.db2.gz OAHBNUUMQRPZDI-YFKPBYRVSA-N -1 0 186.240 0.471 10 0 ACAERM C[C@H](NCc1nn[n-]n1)c1ccoc1 87290100 1423488373 /nfs/dbraw/zinc/48/83/73/1423488373.db2.gz YKRKQHNRYORVKG-LURJTMIESA-N -1 0 193.210 0.644 10 0 ACAERM CO[C@@H]1CCCC[C@@H]1c1nn[n-]n1 307332340 1423488447 /nfs/dbraw/zinc/48/84/47/1423488447.db2.gz FDZGXUFTIKSOHA-NKWVEPMBSA-N -1 0 182.227 0.872 10 0 ACAERM C[C@@H]1C[C@H]1c1nn[n-]n1 83804887 1423488521 /nfs/dbraw/zinc/48/85/21/1423488521.db2.gz GESNTDGYUBXINV-QWWZWVQMSA-N -1 0 124.147 0.323 10 0 ACAERM c1cc(CNCc2nn[n-]n2)cs1 44927787 1423489101 /nfs/dbraw/zinc/48/91/01/1423489101.db2.gz ULBUSTUABZDJSV-UHFFFAOYSA-N -1 0 195.251 0.551 10 0 ACAERM CCO[C@](C)(CC)c1nn[n-]n1 159165875 1423493560 /nfs/dbraw/zinc/49/35/60/1423493560.db2.gz CLMPXGBFTGOTSA-SSDOTTSWSA-N -1 0 170.216 0.861 10 0 ACAERM Fc1cncc(-c2nn[n-]n2)c1 95217679 1423494899 /nfs/dbraw/zinc/49/48/99/1423494899.db2.gz NXEQZTGREBYVDF-UHFFFAOYSA-N -1 0 165.131 0.401 10 0 ACAERM Nc1cc(N)cc(-c2nn[n-]n2)c1 75566292 1423496956 /nfs/dbraw/zinc/49/69/56/1423496956.db2.gz UOXTZSNXUFUAKY-UHFFFAOYSA-N -1 0 176.183 0.031 10 0 ACAERM CC[C@@H](C[C@@H](C)O)Nc1nnn[n-]1 716831376 1423498829 /nfs/dbraw/zinc/49/88/29/1423498829.db2.gz LTQMVGSSWNADAN-RITPCOANSA-N -1 0 185.231 0.161 10 0 ACAERM C[C@@H](CC1CC1)NC(=O)c1nnn[n-]1 87444479 1423501421 /nfs/dbraw/zinc/50/14/21/1423501421.db2.gz LETFJQPTYDZYQI-YFKPBYRVSA-N -1 0 195.226 0.118 10 0 ACAERM C[C@H]1CC[C@H](Cc2nn[n-]n2)O1 232011224 1423501847 /nfs/dbraw/zinc/50/18/47/1423501847.db2.gz STECTLNXXPOLHW-NTSWFWBYSA-N -1 0 168.200 0.310 10 0 ACAERM C[C@]1(c2nn[n-]n2)CCCO1 87226355 1423503000 /nfs/dbraw/zinc/50/30/00/1423503000.db2.gz POYRDZJFKCMPTJ-ZCFIWIBFSA-N -1 0 154.173 0.225 10 0 ACAERM C[C@H](O)C[C@H](C)CNc1nnn[n-]1 693758118 1423503566 /nfs/dbraw/zinc/50/35/66/1423503566.db2.gz CEMYFBZAXDYJOU-WDSKDSINSA-N -1 0 185.231 0.019 10 0 ACAERM Cc1ccnc(-c2nn[n-]n2)c1 82643341 1423503870 /nfs/dbraw/zinc/50/38/70/1423503870.db2.gz SYXDTRMEVOZMGE-UHFFFAOYSA-N -1 0 161.168 0.570 10 0 ACAERM c1ccc2c(c1)C[C@H]2c1nnn[n-]1 83119991 1423504596 /nfs/dbraw/zinc/50/45/96/1423504596.db2.gz SMPRTWZETIPOFI-MRVPVSSYSA-N -1 0 172.191 0.888 10 0 ACAERM CCC[C@@H](CC)NC(=O)c1nnn[n-]1 87443807 1423505297 /nfs/dbraw/zinc/50/52/97/1423505297.db2.gz SPCLUPGGTQHGKQ-ZCFIWIBFSA-N -1 0 197.242 0.508 10 0 ACAERM c1ccc2c(c1)CCN2c1nnn[n-]1 166879221 1423508397 /nfs/dbraw/zinc/50/83/97/1423508397.db2.gz PNSICOIPCSMVTQ-UHFFFAOYSA-N -1 0 187.206 0.894 10 0 ACAERM C[C@@H](O)c1ccccc1-c1nn[n-]n1 238392034 1423511751 /nfs/dbraw/zinc/51/17/51/1423511751.db2.gz PMQHMQSTRSOXIJ-ZCFIWIBFSA-N -1 0 190.206 0.920 10 0 ACAERM C[C@H]1CCN(C(=O)c2nnn[n-]2)[C@H]1C 307508808 1423512357 /nfs/dbraw/zinc/51/23/57/1423512357.db2.gz NOLRHSATFHHPTF-WDSKDSINSA-N -1 0 195.226 0.070 10 0 ACAERM COC1(c2nn[n-]n2)CCCC1 128724597 1423513474 /nfs/dbraw/zinc/51/34/74/1423513474.db2.gz BSDSDIXYLFQZPJ-UHFFFAOYSA-N -1 0 168.200 0.615 10 0 ACAERM CC[C@@H]1CCN(C(=O)c2nnn[n-]2)C1 166517565 1423513998 /nfs/dbraw/zinc/51/39/98/1423513998.db2.gz NXSZIGMCTFMCII-ZCFIWIBFSA-N -1 0 195.226 0.072 10 0 ACAERM CC[C@H](C)OCc1nn[n-]n1 95275421 1423514239 /nfs/dbraw/zinc/51/42/39/1423514239.db2.gz DQHVXXUEXSLKHI-YFKPBYRVSA-N -1 0 156.189 0.515 10 0 ACAERM CCC[C@@H](C)NC(=O)c1nnn[n-]1 87441344 1423514790 /nfs/dbraw/zinc/51/47/90/1423514790.db2.gz BWERMJRFCPYCDC-RXMQYKEDSA-N -1 0 183.215 0.118 10 0 ACAERM Cc1n[nH]c(C)c1CNc1nnn[n-]1 307481380 1423518226 /nfs/dbraw/zinc/51/82/26/1423518226.db2.gz KYSPJZDDAIKMGJ-UHFFFAOYSA-N -1 0 193.214 0.152 10 0 ACAERM C[C@H](Nc1cccnn1)c1nnn[n-]1 52831314 1423519336 /nfs/dbraw/zinc/51/93/36/1423519336.db2.gz MVGXQDADIQOZSN-YFKPBYRVSA-N -1 0 191.198 0.163 10 0 ACAERM O=Cc1ccccc1-c1nn[n-]n1 95237390 1423520802 /nfs/dbraw/zinc/52/08/02/1423520802.db2.gz UDLSPIOZKAXXNP-UHFFFAOYSA-N -1 0 174.163 0.679 10 0 ACAERM CCN(CC)C(=O)CCc1nn[n-]n1 95299655 1423523504 /nfs/dbraw/zinc/52/35/04/1423523504.db2.gz KZBKKVDUXSCNAB-UHFFFAOYSA-N -1 0 197.242 0.001 10 0 ACAERM Cc1ccnc([N-]c2nn[nH]n2)c1 95211899 1423523514 /nfs/dbraw/zinc/52/35/14/1423523514.db2.gz MNIDLLOVNKNBJN-UHFFFAOYSA-N -1 0 176.183 0.647 10 0 ACAERM C[C@@H](C1CC1)N(C)C(=O)c1nnn[n-]1 87441130 1423524090 /nfs/dbraw/zinc/52/40/90/1423524090.db2.gz LBKOATJOSSKCRM-YFKPBYRVSA-N -1 0 195.226 0.070 10 0 ACAERM COc1cc(-c2nn[n-]n2)sn1 306662477 1423525157 /nfs/dbraw/zinc/52/51/57/1423525157.db2.gz UFPIIHRBWQPRBM-UHFFFAOYSA-N -1 0 183.196 0.332 10 0 ACAERM C[C@@H](NCc1cnco1)c1nn[n-]n1 84414787 1423526152 /nfs/dbraw/zinc/52/61/52/1423526152.db2.gz QXZZKBNRUGXOGH-RXMQYKEDSA-N -1 0 194.198 0.039 10 0 ACAERM CC1(C)OCC[C@@H]1c1nn[n-]n1 95231051 1423526890 /nfs/dbraw/zinc/52/68/90/1423526890.db2.gz VTXSFULQOVGZRK-RXMQYKEDSA-N -1 0 168.200 0.482 10 0 ACAERM CC(C)(NC(=O)c1nnn[n-]1)C1CC1 232535535 1423527201 /nfs/dbraw/zinc/52/72/01/1423527201.db2.gz VOJWUWQQEYUERR-UHFFFAOYSA-N -1 0 195.226 0.118 10 0 ACAERM Cc1cn(Cc2nnn[n-]2)cc1C 306593875 1423527832 /nfs/dbraw/zinc/52/78/32/1423527832.db2.gz RYJFYWLORJKYHF-UHFFFAOYSA-N -1 0 177.211 0.666 10 0 ACAERM CCCC(C)(C)NC(=O)c1nnn[n-]1 126323207 1423535257 /nfs/dbraw/zinc/53/52/57/1423535257.db2.gz VEZNFWLXGSITNR-UHFFFAOYSA-N -1 0 197.242 0.508 10 0 ACAERM c1ccc(Sc2nnn[n-]2)nc1 306407444 1423535528 /nfs/dbraw/zinc/53/55/28/1423535528.db2.gz ZJMFWNASWKWABN-UHFFFAOYSA-N -1 0 179.208 0.746 10 0 ACAERM CCn1ccc(CNc2nnn[n-]2)c1 306189350 1423535603 /nfs/dbraw/zinc/53/56/03/1423535603.db2.gz PGVFQMLAWLOZAM-UHFFFAOYSA-N -1 0 192.226 0.633 10 0 ACAERM CCO[C@@H](CC)c1nn[n-]n1 131029330 1423536224 /nfs/dbraw/zinc/53/62/24/1423536224.db2.gz CUMUQXAPVPNLBL-YFKPBYRVSA-N -1 0 156.189 0.687 10 0 ACAERM c1ccc2c(c1)C[C@@H](c1nnn[n-]1)O2 95186374 1423543687 /nfs/dbraw/zinc/54/36/87/1423543687.db2.gz QVECBXHWZAKFJN-QMMMGPOBSA-N -1 0 188.190 0.876 10 0 ACAERM C[C@@H](NCc1ccoc1)c1nn[n-]n1 63047470 1423542411 /nfs/dbraw/zinc/54/24/11/1423542411.db2.gz MBMNKSLNFRDNCO-ZCFIWIBFSA-N -1 0 193.210 0.644 10 0 ACAERM CCC=CC(=O)Nc1nnn[n-]1 306442300 1423546087 /nfs/dbraw/zinc/54/60/87/1423546087.db2.gz KQGDQFNCDIZMJV-ONEGZZNKSA-N -1 0 167.172 0.104 10 0 ACAERM Cc1cc(-c2nn[n-]n2)cc(C)n1 95210890 1423551004 /nfs/dbraw/zinc/55/10/04/1423551004.db2.gz WOKVNEVTSWNNGP-UHFFFAOYSA-N -1 0 175.195 0.879 10 0 ACAERM OCc1ccccc1Cc1nnn[n-]1 34618761 1423554379 /nfs/dbraw/zinc/55/43/79/1423554379.db2.gz CHXYDAQHEKQKJP-UHFFFAOYSA-N -1 0 190.206 0.283 10 0 ACAERM C[C@H]1CCC[C@H](C)N1Nc1nnn[n-]1 693662802 1423555644 /nfs/dbraw/zinc/55/56/44/1423555644.db2.gz JDPQADLPBAIGDL-BQBZGAKWSA-N -1 0 196.258 0.790 10 0 ACAERM C[C@@H](c1nnn[n-]1)[N@H+](C)CC1CC1 95137646 1423556510 /nfs/dbraw/zinc/55/65/10/1423556510.db2.gz FRRLXJKQWRVIBL-LURJTMIESA-N -1 0 181.243 0.603 10 0 ACAERM CC1(C)C[C@H]1c1nn[n-]n1 95157018 1423566896 /nfs/dbraw/zinc/56/68/96/1423566896.db2.gz BBMDYYPPETWFDC-BYPYZUCNSA-N -1 0 138.174 0.713 10 0 ACAERM C[C@H]1CCC[C@@H]1Nc1nnn[n-]1 95254680 1423568302 /nfs/dbraw/zinc/56/83/02/1423568302.db2.gz GNGBBAIIBODMGM-WDSKDSINSA-N -1 0 167.216 0.800 10 0 ACAERM Oc1cccc(CNc2nnn[n-]2)c1 83341623 1423572654 /nfs/dbraw/zinc/57/26/54/1423572654.db2.gz GBPILJMVLXTYOS-UHFFFAOYSA-N -1 0 191.194 0.517 10 0 ACAERM Nc1cccc(CNc2nnn[n-]2)c1 39185397 1423573948 /nfs/dbraw/zinc/57/39/48/1423573948.db2.gz DBPFTNQMOHUQKG-UHFFFAOYSA-N -1 0 190.210 0.394 10 0 ACAERM CC1(C)CC[C@@H](Cc2nn[n-]n2)O1 166194050 1423576073 /nfs/dbraw/zinc/57/60/73/1423576073.db2.gz JHMOORYUNPTXDI-LURJTMIESA-N -1 0 182.227 0.700 10 0 ACAERM O=Cc1ncccc1-c1nn[n-]n1 95220042 1423577753 /nfs/dbraw/zinc/57/77/53/1423577753.db2.gz YVNCBCWWWCZPLS-UHFFFAOYSA-N -1 0 175.151 0.074 10 0 ACAERM Fc1cc(NCc2nnn[n-]2)ccn1 229296328 1423577852 /nfs/dbraw/zinc/57/78/52/1423577852.db2.gz WLPUQNUNAHSOIF-UHFFFAOYSA-N -1 0 194.173 0.346 10 0 ACAERM CC(C)CC(=O)N[C@@H](C)c1nn[n-]n1 44924756 1423578906 /nfs/dbraw/zinc/57/89/06/1423578906.db2.gz WVQUXYGZQBTMLT-LURJTMIESA-N -1 0 197.242 0.423 10 0 ACAERM CCC(C)(C)NC(=O)c1nnn[n-]1 87441249 1423581149 /nfs/dbraw/zinc/58/11/49/1423581149.db2.gz MFGFOGKFFSIKBO-UHFFFAOYSA-N -1 0 183.215 0.118 10 0 ACAERM Fc1cncc(Cc2nnn[n-]2)c1 236265748 1423583558 /nfs/dbraw/zinc/58/35/58/1423583558.db2.gz RQBYHMNRYXWLSR-UHFFFAOYSA-N -1 0 179.158 0.325 10 0 ACAERM Cc1cc(-c2nn[n-]n2)on1 39112855 1423584815 /nfs/dbraw/zinc/58/48/15/1423584815.db2.gz GMJGOIWOVGUYSD-UHFFFAOYSA-N -1 0 151.129 0.163 10 0 ACAERM C[C@H]1C[C@H]1CC(=O)Nc1nn[n-]n1 307420549 1423585598 /nfs/dbraw/zinc/58/55/98/1423585598.db2.gz MDDQOAIHBFRZJN-WHFBIAKZSA-N -1 0 181.199 0.184 10 0 ACAERM c1nc(Cc2nnn[n-]2)cs1 95217797 1423585820 /nfs/dbraw/zinc/58/58/20/1423585820.db2.gz OIZIOKIRTNLKJS-UHFFFAOYSA-N -1 0 167.197 0.247 10 0 ACAERM Cc1ccc(CNc2nnn[n-]2)nc1 307362606 1423586461 /nfs/dbraw/zinc/58/64/61/1423586461.db2.gz GIKJQMBYFYSWFU-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM FCCSc1nn[n-]n1 306434809 1423587217 /nfs/dbraw/zinc/58/72/17/1423587217.db2.gz AKOIRLRHDHFCAG-UHFFFAOYSA-N -1 0 148.166 0.261 10 0 ACAERM Cc1cnc([C@H](N)c2nn[n-]n2)s1 306842094 1423587354 /nfs/dbraw/zinc/58/73/54/1423587354.db2.gz BFWIFORLJVHXMY-SCSAIBSYSA-N -1 0 196.239 0.013 10 0 ACAERM CC[C@H](C)Cc1nn[n-]n1 50425577 1423588254 /nfs/dbraw/zinc/58/82/54/1423588254.db2.gz PKZJTEUEBLGFSB-YFKPBYRVSA-N -1 0 140.190 0.788 10 0 ACAERM C[C@H]1C[C@H]1Cc1nn[n-]n1 95159864 1423588305 /nfs/dbraw/zinc/58/83/05/1423588305.db2.gz XRJNCQWQEFDLGC-WHFBIAKZSA-N -1 0 138.174 0.398 10 0 ACAERM C1COC[C@H](Cc2nn[n-]n2)C1 95124115 1423592970 /nfs/dbraw/zinc/59/29/70/1423592970.db2.gz VUULURXDRFOGTQ-LURJTMIESA-N -1 0 168.200 0.169 10 0 ACAERM C[C@H](Cc1ccco1)Nc1nnn[n-]1 95229495 1423600346 /nfs/dbraw/zinc/60/03/46/1423600346.db2.gz VGHCHYGBEKDRAT-ZCFIWIBFSA-N -1 0 193.210 0.836 10 0 ACAERM C[C@H]1CCC[C@H]1NC(=O)c1nnn[n-]1 87444206 1423602952 /nfs/dbraw/zinc/60/29/52/1423602952.db2.gz MXULSRWNXWFHKQ-NTSWFWBYSA-N -1 0 195.226 0.118 10 0 ACAERM c1cncc(OCc2nnn[n-]2)c1 95147046 1423605281 /nfs/dbraw/zinc/60/52/81/1423605281.db2.gz HXRGCKYFCAYRGZ-UHFFFAOYSA-N -1 0 177.167 0.174 10 0 ACAERM CCCC(=O)NCCCc1nn[n-]n1 95264485 1423606983 /nfs/dbraw/zinc/60/69/83/1423606983.db2.gz CFPVAGVLTXQEFW-UHFFFAOYSA-N -1 0 197.242 0.049 10 0 ACAERM CCOC1(c2nn[n-]n2)CCOCC1 159168565 1423608280 /nfs/dbraw/zinc/60/82/80/1423608280.db2.gz WTRFFIBSYCZLPJ-UHFFFAOYSA-N -1 0 198.226 0.242 10 0 ACAERM Nc1ccccc1Oc1nnn[n-]1 84239712 1423609366 /nfs/dbraw/zinc/60/93/66/1423609366.db2.gz KAZRTZXPWWKJHD-UHFFFAOYSA-N -1 0 177.167 0.574 10 0 ACAERM CCCC(=O)N[C@H](C)c1nn[n-]n1 44345334 1423610606 /nfs/dbraw/zinc/61/06/06/1423610606.db2.gz NWLHDGPXAHNHDE-RXMQYKEDSA-N -1 0 183.215 0.177 10 0 ACAERM CCCC(=O)N(C)[C@@H](C)c1nn[n-]n1 95286723 1423611420 /nfs/dbraw/zinc/61/14/20/1423611420.db2.gz FRGXLQFNAKFRFG-LURJTMIESA-N -1 0 197.242 0.519 10 0 ACAERM CCC1(NC(=O)c2nnn[n-]2)CCC1 229537336 1423612258 /nfs/dbraw/zinc/61/22/58/1423612258.db2.gz ZWZLWOCCEQZLLT-UHFFFAOYSA-N -1 0 195.226 0.262 10 0 ACAERM CC[C@@H]1CN(c2nnn[n-]2)C[C@@H](C)O1 689099653 1423612555 /nfs/dbraw/zinc/61/25/55/1423612555.db2.gz YBSCOBFDIFKXOV-RNFRBKRXSA-N -1 0 197.242 0.203 10 0 ACAERM CC(C)(C)C(=O)Cc1nn[n-]n1 95138709 1423613609 /nfs/dbraw/zinc/61/36/09/1423613609.db2.gz CZLVCVPZBWWNBB-UHFFFAOYSA-N -1 0 168.200 0.357 10 0 ACAERM C1CC(CCc2nn[n-]n2)C1 306970006 1423614820 /nfs/dbraw/zinc/61/48/20/1423614820.db2.gz QHUBLFAJGMXRLM-UHFFFAOYSA-N -1 0 152.201 0.932 10 0 ACAERM CCC(=O)N[C@H](CC)c1nn[n-]n1 308247628 1423617284 /nfs/dbraw/zinc/61/72/84/1423617284.db2.gz XXIHFTRCXYGJFB-RXMQYKEDSA-N -1 0 183.215 0.177 10 0 ACAERM CC(C)(O)CSc1nn[n-]n1 307213542 1423617496 /nfs/dbraw/zinc/61/74/96/1423617496.db2.gz YBDKMXNQUFLYMW-UHFFFAOYSA-N -1 0 174.229 0.063 10 0 ACAERM Cc1cccc(CNc2nnn[n-]2)n1 95325916 1423618137 /nfs/dbraw/zinc/61/81/37/1423618137.db2.gz TZRPJNAFHXUMCP-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM CCOC[C@@H](C)Nc1nnn[n-]1 95281755 1423618431 /nfs/dbraw/zinc/61/84/31/1423618431.db2.gz CXYYQEFXXDLDNE-RXMQYKEDSA-N -1 0 171.204 0.037 10 0 ACAERM Nc1cccc(OCc2nnn[n-]2)c1 42191871 1423618380 /nfs/dbraw/zinc/61/83/80/1423618380.db2.gz XWHHFEQCNHNGJM-UHFFFAOYSA-N -1 0 191.194 0.361 10 0 ACAERM CC1(C)C[C@H]1Nc1nnn[n-]1 95231246 1423620055 /nfs/dbraw/zinc/62/00/55/1423620055.db2.gz JVIXGTKMOPOSED-SCSAIBSYSA-N -1 0 153.189 0.410 10 0 ACAERM Fc1cccc(NCc2nnn[n-]2)c1 84453620 1423620526 /nfs/dbraw/zinc/62/05/26/1423620526.db2.gz WHSWSEHWMQHHQF-UHFFFAOYSA-N -1 0 193.185 0.951 10 0 ACAERM CC1(C)C[C@@H]1c1nn[n-]n1 95157016 1423621590 /nfs/dbraw/zinc/62/15/90/1423621590.db2.gz BBMDYYPPETWFDC-SCSAIBSYSA-N -1 0 138.174 0.713 10 0 ACAERM CCC(C)(CC)NC(=O)c1nnn[n-]1 230970024 1423623119 /nfs/dbraw/zinc/62/31/19/1423623119.db2.gz YUUCBPICDKOQKU-UHFFFAOYSA-N -1 0 197.242 0.508 10 0 ACAERM Clc1cnccc1Cc1nnn[n-]1 84085366 1423625243 /nfs/dbraw/zinc/62/52/43/1423625243.db2.gz YYWBNUQDTXRCPD-UHFFFAOYSA-N -1 0 195.613 0.839 10 0 ACAERM c1cc(CCc2nnn[n-]2)ccn1 37663048 1423626110 /nfs/dbraw/zinc/62/61/10/1423626110.db2.gz KUJMLOCSBKCQHH-UHFFFAOYSA-N -1 0 175.195 0.380 10 0 ACAERM Fc1ccc(NCc2nnn[n-]2)cc1 84453618 1423629690 /nfs/dbraw/zinc/62/96/90/1423629690.db2.gz VXERRSNFDDPXAF-UHFFFAOYSA-N -1 0 193.185 0.951 10 0 ACAERM CCC[C@@H](OC)c1nn[n-]n1 131027693 1423632004 /nfs/dbraw/zinc/63/20/04/1423632004.db2.gz AJKVOTJORIPIND-RXMQYKEDSA-N -1 0 156.189 0.687 10 0 ACAERM C[C@@H](NC(=O)c1nnn[n-]1)C(C)(C)C 162885873 1423632676 /nfs/dbraw/zinc/63/26/76/1423632676.db2.gz POWGUHNUYKYMAX-RXMQYKEDSA-N -1 0 197.242 0.364 10 0 ACAERM CCOCCSCc1nn[n-]n1 308146210 1423636337 /nfs/dbraw/zinc/63/63/37/1423636337.db2.gz KJGMPIYMLBIHRW-UHFFFAOYSA-N -1 0 188.256 0.469 10 0 ACAERM Cc1cc(-c2nnn[n-]2)ccc1N 82529339 1423636870 /nfs/dbraw/zinc/63/68/70/1423636870.db2.gz OZYHIVGYSLKNSH-UHFFFAOYSA-N -1 0 175.195 0.757 10 0 ACAERM CC[C@H](C)C(=O)N[C@H](C)c1nn[n-]n1 44342932 1423637472 /nfs/dbraw/zinc/63/74/72/1423637472.db2.gz RPNYJNVBJAYJQQ-NTSWFWBYSA-N -1 0 197.242 0.423 10 0 ACAERM C1c2[nH]nc(-c3nn[n-]n3)c2[C@H]2C[C@@H]12 238051105 1423638633 /nfs/dbraw/zinc/63/86/33/1423638633.db2.gz QTCVLGGUZOGKOQ-IMJSIDKUSA-N -1 0 188.194 0.249 10 0 ACAERM CCOCCCc1nn[n-]n1 83551766 1423639025 /nfs/dbraw/zinc/63/90/25/1423639025.db2.gz LNDHIBOKCLQDEP-UHFFFAOYSA-N -1 0 156.189 0.169 10 0 ACAERM CO[C@@H](c1nn[n-]n1)C1CC1 19065778 1423639775 /nfs/dbraw/zinc/63/97/75/1423639775.db2.gz WOFRQHIEOAWQGS-RXMQYKEDSA-N -1 0 154.173 0.297 10 0 ACAERM Cc1cccc([N-]c2nn[nH]n2)n1 95213970 1423640308 /nfs/dbraw/zinc/64/03/08/1423640308.db2.gz RRGDVIPMQDZCFP-UHFFFAOYSA-N -1 0 176.183 0.647 10 0 ACAERM c1cc(-c2nn[n-]n2)co1 59511850 1423641671 /nfs/dbraw/zinc/64/16/71/1423641671.db2.gz TZBOSFANDIPLOU-UHFFFAOYSA-N -1 0 136.114 0.460 10 0 ACAERM c1cnnc(Sc2nnn[n-]2)c1 307620992 1423642914 /nfs/dbraw/zinc/64/29/14/1423642914.db2.gz ONHRGTBSRBPWCP-UHFFFAOYSA-N -1 0 180.196 0.141 10 0 ACAERM CSCCSc1nn[n-]n1 306493244 1423644788 /nfs/dbraw/zinc/64/47/88/1423644788.db2.gz RGSCVCFADQAFSO-UHFFFAOYSA-N -1 0 176.270 0.655 10 0 ACAERM FC(F)(F)CSc1nn[n-]n1 306415817 1423647656 /nfs/dbraw/zinc/64/76/56/1423647656.db2.gz PYLAFZFVQLOKTO-UHFFFAOYSA-N -1 0 184.146 0.854 10 0 ACAERM C[C@H]1C[C@@H](C)CN1C(=O)c1nnn[n-]1 158112239 1423648603 /nfs/dbraw/zinc/64/86/03/1423648603.db2.gz JKOCXZVCHBQETL-RITPCOANSA-N -1 0 195.226 0.070 10 0 ACAERM C[C@@H]1CC[C@@H](Cc2nn[n-]n2)O1 232011218 1423649286 /nfs/dbraw/zinc/64/92/86/1423649286.db2.gz STECTLNXXPOLHW-RITPCOANSA-N -1 0 168.200 0.310 10 0 ACAERM O=C(c1nnn[n-]1)N1CCCCCC1 87440419 1423651231 /nfs/dbraw/zinc/65/12/31/1423651231.db2.gz RFGRFFCRMMTDFR-UHFFFAOYSA-N -1 0 195.226 0.216 10 0 ACAERM c1csc(CCNc2nnn[n-]2)c1 95164564 1423654190 /nfs/dbraw/zinc/65/41/90/1423654190.db2.gz PTIZGOZMEOOTHK-UHFFFAOYSA-N -1 0 195.251 0.916 10 0 ACAERM Oc1ccc(OCc2nn[n-]n2)cc1 306617826 1423656542 /nfs/dbraw/zinc/65/65/42/1423656542.db2.gz RNBFLIUMARTYLL-UHFFFAOYSA-N -1 0 192.178 0.484 10 0 ACAERM CCN(CC(C)C)C(=O)c1nnn[n-]1 87442032 1423656599 /nfs/dbraw/zinc/65/65/99/1423656599.db2.gz ZBICNWZXBYHYNC-UHFFFAOYSA-N -1 0 197.242 0.318 10 0 ACAERM Cc1ccc(CNc2nnn[n-]2)cn1 95324424 1423657702 /nfs/dbraw/zinc/65/77/02/1423657702.db2.gz SCUWOXFJCQLYIK-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM c1cc(CCNc2nnn[n-]2)ccn1 95184893 1423660219 /nfs/dbraw/zinc/66/02/19/1423660219.db2.gz DZZWZKTZBOXODE-UHFFFAOYSA-N -1 0 190.210 0.249 10 0 ACAERM C[C@@H]1CCC[C@H]1C(=O)Nc1nn[n-]n1 680199504 1423660749 /nfs/dbraw/zinc/66/07/49/1423660749.db2.gz AVSCXRHIVYIYNE-PHDIDXHHSA-N -1 0 195.226 0.574 10 0 ACAERM O=C(N[C@H]1CC=CCC1)c1nnn[n-]1 87445047 1423666920 /nfs/dbraw/zinc/66/69/20/1423666920.db2.gz MTQWMBGKQOETQQ-LURJTMIESA-N -1 0 193.210 0.038 10 0 ACAERM CC(C)C[C@@H](C)NC(=O)c1nnn[n-]1 87441054 1423667038 /nfs/dbraw/zinc/66/70/38/1423667038.db2.gz PITRNPIHAYOBBU-ZCFIWIBFSA-N -1 0 197.242 0.364 10 0 ACAERM CC[C@H]1CCCN1C(=O)c1nnn[n-]1 87442660 1423668923 /nfs/dbraw/zinc/66/89/23/1423668923.db2.gz SVBXRWCHPHSYQE-LURJTMIESA-N -1 0 195.226 0.214 10 0 ACAERM CC(C)[C@@H](C)N(C)C(=O)c1nnn[n-]1 87441123 1423671012 /nfs/dbraw/zinc/67/10/12/1423671012.db2.gz KZYXXZLRFKWSTB-ZCFIWIBFSA-N -1 0 197.242 0.316 10 0 ACAERM CC1(CNc2nnn[n-]2)CCC1 307631157 1423674492 /nfs/dbraw/zinc/67/44/92/1423674492.db2.gz ZHIPVWNGDKDUNJ-UHFFFAOYSA-N -1 0 167.216 0.802 10 0 ACAERM C[C@H](Nc1nnn[n-]1)c1nccs1 95230830 1423674842 /nfs/dbraw/zinc/67/48/42/1423674842.db2.gz MNFSGULASDILPK-BYPYZUCNSA-N -1 0 196.239 0.829 10 0 ACAERM CO[C@H](c1nn[n-]n1)C(C)(C)C 131030232 1423675345 /nfs/dbraw/zinc/67/53/45/1423675345.db2.gz VRUNBXFKJYXVPE-RXMQYKEDSA-N -1 0 170.216 0.933 10 0 ACAERM CC[C@]1(C)C[C@H]1NC(=O)c1nnn[n-]1 307351307 1423676800 /nfs/dbraw/zinc/67/68/00/1423676800.db2.gz UGQTXGQXHLFQDQ-SVGQVSJJSA-N -1 0 195.226 0.118 10 0 ACAERM C[C@H]1C[C@@H](C)N(C(=O)c2nnn[n-]2)C1 158112689 1423678363 /nfs/dbraw/zinc/67/83/63/1423678363.db2.gz JKOCXZVCHBQETL-NTSWFWBYSA-N -1 0 195.226 0.070 10 0 ACAERM Fc1ccc(OCc2nn[n-]n2)cc1 41206574 1423679088 /nfs/dbraw/zinc/67/90/88/1423679088.db2.gz MRIANRYWSRVRGL-UHFFFAOYSA-N -1 0 194.169 0.918 10 0 ACAERM C[C@H]1CCC[C@H](C)N1c1nnn[n-]1 95160316 1423681216 /nfs/dbraw/zinc/68/12/16/1423681216.db2.gz WOLZFRREQXWVSB-BQBZGAKWSA-N -1 0 181.243 0.967 10 0 ACAERM C[C@@H](NC(=O)CC1CC1)c1nn[n-]n1 49933107 1423682083 /nfs/dbraw/zinc/68/20/83/1423682083.db2.gz YDQNACZBHJNPBY-RXMQYKEDSA-N -1 0 195.226 0.177 10 0 ACAERM CC[C@@H](C)CNc1nnn[n-]1 95259487 1423685192 /nfs/dbraw/zinc/68/51/92/1423685192.db2.gz GYSQXNFSYHCPEY-RXMQYKEDSA-N -1 0 155.205 0.658 10 0 ACAERM CC(C)=CC(=O)N[C@@H](C)c1nn[n-]n1 44924572 1423686148 /nfs/dbraw/zinc/68/61/48/1423686148.db2.gz RZTOYUKJTQEPIF-LURJTMIESA-N -1 0 195.226 0.343 10 0 ACAERM CCOC(=O)N[C@H](C)c1nn[n-]n1 44929882 1423686163 /nfs/dbraw/zinc/68/61/63/1423686163.db2.gz KEAIXXYRZUWQQG-SCSAIBSYSA-N -1 0 185.187 0.007 10 0 ACAERM CO[C@@H](C)CSc1nn[n-]n1 307698150 1423687498 /nfs/dbraw/zinc/68/74/98/1423687498.db2.gz HNJLTXYVOOBYDU-BYPYZUCNSA-N -1 0 174.229 0.327 10 0 ACAERM c1cc(-c2nn[n-]n2)c[nH]1 71495226 1423688503 /nfs/dbraw/zinc/68/85/03/1423688503.db2.gz YIVXDMCPJBFZPQ-UHFFFAOYSA-N -1 0 135.130 0.195 10 0 ACAERM COCCCCc1nn[n-]n1 95190696 1423689587 /nfs/dbraw/zinc/68/95/87/1423689587.db2.gz PXKXEAZTAFMMGX-UHFFFAOYSA-N -1 0 156.189 0.169 10 0 ACAERM CC(C)OCc1nn[n-]n1 95151034 1423690437 /nfs/dbraw/zinc/69/04/37/1423690437.db2.gz REKYTFVBQAPPEJ-UHFFFAOYSA-N -1 0 142.162 0.125 10 0 ACAERM C[C@@H](Nc1ncccn1)c1nnn[n-]1 44931443 1423691054 /nfs/dbraw/zinc/69/10/54/1423691054.db2.gz QIBSNALYJFNBJJ-RXMQYKEDSA-N -1 0 191.198 0.163 10 0 ACAERM C1CO[C@@H](CCCc2nn[n-]n2)C1 83527445 1423693732 /nfs/dbraw/zinc/69/37/32/1423693732.db2.gz DTBDYZASYUMHBQ-ZETCQYMHSA-N -1 0 182.227 0.701 10 0 ACAERM CCCCC(=O)N(C)Cc1nn[n-]n1 95288566 1423696438 /nfs/dbraw/zinc/69/64/38/1423696438.db2.gz ATIMXXCVXCBZBF-UHFFFAOYSA-N -1 0 197.242 0.348 10 0 ACAERM C[C@@H]1C[C@H]1Cc1nn[n-]n1 95159863 1423698939 /nfs/dbraw/zinc/69/89/39/1423698939.db2.gz XRJNCQWQEFDLGC-UHNVWZDZSA-N -1 0 138.174 0.398 10 0 ACAERM C[C@H](Nc1nnn[n-]1)c1ccncc1 95230592 1423703593 /nfs/dbraw/zinc/70/35/93/1423703593.db2.gz WHZVNEJUSDXATB-LURJTMIESA-N -1 0 190.210 0.768 10 0 ACAERM Cc1nc([C@@H](N)c2nn[n-]n2)cs1 126764084 1423699539 /nfs/dbraw/zinc/69/95/39/1423699539.db2.gz HHGGAAKNYWDLAY-RXMQYKEDSA-N -1 0 196.239 0.013 10 0 ACAERM Cc1ccoc1CNCc1nn[n-]n1 128950576 1423700581 /nfs/dbraw/zinc/70/05/81/1423700581.db2.gz YKVGKSKAANYIOM-UHFFFAOYSA-N -1 0 193.210 0.391 10 0 ACAERM CC(C)OC(=O)N[C@@H](C)c1nn[n-]n1 44929741 1423703331 /nfs/dbraw/zinc/70/33/31/1423703331.db2.gz FQDHBDXFSOQXMY-YFKPBYRVSA-N -1 0 199.214 0.395 10 0 ACAERM Cc1ccc(-c2nn[n-]n2)c(N)c1 95212107 1423704740 /nfs/dbraw/zinc/70/47/40/1423704740.db2.gz RRIXKCUWIAEILY-UHFFFAOYSA-N -1 0 175.195 0.757 10 0 ACAERM C1CC(OCc2nn[n-]n2)C1 95121572 1423707646 /nfs/dbraw/zinc/70/76/46/1423707646.db2.gz NBGFVUSWTMPLHH-UHFFFAOYSA-N -1 0 154.173 0.269 10 0 ACAERM CC[C@@H](C)Nc1nnn[n-]1 95274920 1423709038 /nfs/dbraw/zinc/70/90/38/1423709038.db2.gz BTMUZEJVPXEZAH-SCSAIBSYSA-N -1 0 141.178 0.410 10 0 ACAERM C1CC1CSc1nn[n-]n1 307697063 1423709238 /nfs/dbraw/zinc/70/92/38/1423709238.db2.gz LIFCQEUVWRLSQX-UHFFFAOYSA-N -1 0 156.214 0.702 10 0 ACAERM CC[C@@H](COC)Nc1nnn[n-]1 95262375 1423710709 /nfs/dbraw/zinc/71/07/09/1423710709.db2.gz LVIXDCRGPMKPCG-YFKPBYRVSA-N -1 0 171.204 0.037 10 0 ACAERM CCCN(CC)C(=O)c1nnn[n-]1 87442073 1423711798 /nfs/dbraw/zinc/71/17/98/1423711798.db2.gz RIQFPQNYIAXGJY-UHFFFAOYSA-N -1 0 183.215 0.072 10 0 ACAERM C1COC[C@H](Sc2nn[n-]n2)C1 307115735 1423713852 /nfs/dbraw/zinc/71/38/52/1423713852.db2.gz OAHBNUUMQRPZDI-RXMQYKEDSA-N -1 0 186.240 0.471 10 0 ACAERM Cn1cncc1CCCc1nn[n-]n1 314161821 1423719280 /nfs/dbraw/zinc/71/92/80/1423719280.db2.gz SWHPXSGBVDHKJT-UHFFFAOYSA-N -1 0 192.226 0.109 10 0 ACAERM Cn1cc(CCCc2nn[n-]n2)cn1 95216460 1423721837 /nfs/dbraw/zinc/72/18/37/1423721837.db2.gz ZEVYDIICEIPCQQ-UHFFFAOYSA-N -1 0 192.226 0.109 10 0 ACAERM C[C@@H](Nc1ccccn1)c1nn[n-]n1 44931295 1423723310 /nfs/dbraw/zinc/72/33/10/1423723310.db2.gz DHVYXNGCTYSOCX-ZCFIWIBFSA-N -1 0 190.210 0.768 10 0 ACAERM Cc1ccnc(Sc2nnn[n-]2)n1 306970426 1423726287 /nfs/dbraw/zinc/72/62/87/1423726287.db2.gz UDFHZCKAEHMFAY-UHFFFAOYSA-N -1 0 194.223 0.449 10 0 ACAERM Nc1cc(F)cc(-c2nn[n-]n2)c1 95217472 1423727752 /nfs/dbraw/zinc/72/77/52/1423727752.db2.gz UYYPSZCFYJHAKN-UHFFFAOYSA-N -1 0 179.158 0.588 10 0 ACAERM C1C[C@@H]2C[C@H](c3nn[n-]n3)[C@H]1O2 69975183 1423728454 /nfs/dbraw/zinc/72/84/54/1423728454.db2.gz RLGCVBRBLCHBSY-SRQIZXRXSA-N -1 0 166.184 0.235 10 0 ACAERM CC[C@H](NC(=O)c1nnn[n-]1)C(C)C 87443351 1423729112 /nfs/dbraw/zinc/72/91/12/1423729112.db2.gz QYEJPWMUXBHZFK-LURJTMIESA-N -1 0 197.242 0.364 10 0 ACAERM CC(C)Nc1nnn[n-]1 95208035 1423731397 /nfs/dbraw/zinc/73/13/97/1423731397.db2.gz SILBVCCODHEQEU-UHFFFAOYSA-N -1 0 127.151 0.020 10 0 ACAERM CC1(CNc2nnn[n-]2)CC1 307139543 1423734201 /nfs/dbraw/zinc/73/42/01/1423734201.db2.gz ANSIFFKMUWBHNL-UHFFFAOYSA-N -1 0 153.189 0.412 10 0 ACAERM CC[N@H+](C)[C@H](C)c1nnn[n-]1 95291046 1423739228 /nfs/dbraw/zinc/73/92/28/1423739228.db2.gz BCQMOLNHOVDSTG-RXMQYKEDSA-N -1 0 155.205 0.212 10 0 ACAERM COC1([C@H]([NH3+])c2nnn[n-]2)CCCC1 306244750 1423740960 /nfs/dbraw/zinc/74/09/60/1423740960.db2.gz PQHQHILOPCGXEM-ZCFIWIBFSA-N -1 0 197.242 0.159 10 0 ACAERM CC(C)[C@H](C)c1nn[n-]n1 95136140 1423741788 /nfs/dbraw/zinc/74/17/88/1423741788.db2.gz WKHVOMVVZVNGRV-YFKPBYRVSA-N -1 0 140.190 0.959 10 0 ACAERM C1CO[C@H](Sc2nn[n-]n2)C1 307212419 1423746367 /nfs/dbraw/zinc/74/63/67/1423746367.db2.gz VPTSTJQWOILEFH-SCSAIBSYSA-N -1 0 172.213 0.428 10 0 ACAERM Fc1ccc(-c2nn[n-]n2)nc1 86704092 1423747283 /nfs/dbraw/zinc/74/72/83/1423747283.db2.gz FIZUCGZNDOXNOK-UHFFFAOYSA-N -1 0 165.131 0.401 10 0 ACAERM Oc1ccccc1Cc1nnn[n-]1 95181684 1423748456 /nfs/dbraw/zinc/74/84/56/1423748456.db2.gz UXCCYMBEWSJDRN-UHFFFAOYSA-N -1 0 176.179 0.496 10 0 ACAERM O=[N+]([O-])c1ccc(-c2nn[n-]n2)o1 95235746 1423754738 /nfs/dbraw/zinc/75/47/38/1423754738.db2.gz UXJUKLCBGUICRH-UHFFFAOYSA-N -1 0 181.111 0.368 10 0 ACAERM CC(C)[C@@H](C)CNc1nnn[n-]1 95226539 1423757875 /nfs/dbraw/zinc/75/78/75/1423757875.db2.gz IEEAGDSPUZZQAR-LURJTMIESA-N -1 0 169.232 0.904 10 0 ACAERM C[C@@H]1CC[C@H](Cc2nn[n-]n2)O1 232011222 1423758060 /nfs/dbraw/zinc/75/80/60/1423758060.db2.gz STECTLNXXPOLHW-PHDIDXHHSA-N -1 0 168.200 0.310 10 0 ACAERM CCN(c1nnn[n-]1)C1CC1 19066080 1423758204 /nfs/dbraw/zinc/75/82/04/1423758204.db2.gz RWCGLWJHRPGBCF-UHFFFAOYSA-N -1 0 153.189 0.188 10 0 ACAERM CC(C)[C@H](C)CNc1nnn[n-]1 95226540 1423758560 /nfs/dbraw/zinc/75/85/60/1423758560.db2.gz IEEAGDSPUZZQAR-ZCFIWIBFSA-N -1 0 169.232 0.904 10 0 ACAERM CCCCCNc1nnn[n-]1 95288759 1423758921 /nfs/dbraw/zinc/75/89/21/1423758921.db2.gz UOFMCKXKCNXDSV-UHFFFAOYSA-N -1 0 155.205 0.802 10 0 ACAERM CC1(C)CC[C@@H]1NC(=O)c1nnn[n-]1 306219178 1423759924 /nfs/dbraw/zinc/75/99/24/1423759924.db2.gz GERHWWGUIBPKEN-YFKPBYRVSA-N -1 0 195.226 0.118 10 0 ACAERM CC[C@H](NC(=O)c1nnn[n-]1)C1CC1 324174548 1423761243 /nfs/dbraw/zinc/76/12/43/1423761243.db2.gz OXNDXHQHRJKEQV-LURJTMIESA-N -1 0 195.226 0.118 10 0 ACAERM Cn1ccc(-c2nn[n-]n2)c1 71495369 1423762225 /nfs/dbraw/zinc/76/22/25/1423762225.db2.gz UOOBTHTWWFZDHM-UHFFFAOYSA-N -1 0 149.157 0.205 10 0 ACAERM CC(C)OC(=O)N[C@H](C)c1nn[n-]n1 44929742 1423763638 /nfs/dbraw/zinc/76/36/38/1423763638.db2.gz FQDHBDXFSOQXMY-RXMQYKEDSA-N -1 0 199.214 0.395 10 0 ACAERM CC(C)[C@H](C)N(C)C(=O)c1nnn[n-]1 87441125 1423764270 /nfs/dbraw/zinc/76/42/70/1423764270.db2.gz KZYXXZLRFKWSTB-LURJTMIESA-N -1 0 197.242 0.316 10 0 ACAERM C[C@H]1CCCCN1C(=O)c1nnn[n-]1 87441255 1423766173 /nfs/dbraw/zinc/76/61/73/1423766173.db2.gz DHFXKXRWRRPOJK-LURJTMIESA-N -1 0 195.226 0.214 10 0 ACAERM C1CC[C@@H]2[C@@H](C1)CCN2c1nnn[n-]1 693749356 1423767738 /nfs/dbraw/zinc/76/77/38/1423767738.db2.gz FHIVQJOOVMHDKN-JGVFFNPUSA-N -1 0 193.254 0.969 10 0 ACAERM Cc1cc(CSc2nn[n-]n2)no1 306242191 1423768119 /nfs/dbraw/zinc/76/81/19/1423768119.db2.gz SPSWUANAKMHGOD-UHFFFAOYSA-N -1 0 197.223 0.788 10 0 ACAERM CCN(CC1CC1)C(=O)c1nnn[n-]1 87444451 1423768261 /nfs/dbraw/zinc/76/82/61/1423768261.db2.gz MERNNBMYLZMUCK-UHFFFAOYSA-N -1 0 195.226 0.072 10 0 ACAERM CCC[C@H](OC)c1nn[n-]n1 131027477 1423770239 /nfs/dbraw/zinc/77/02/39/1423770239.db2.gz AJKVOTJORIPIND-YFKPBYRVSA-N -1 0 156.189 0.687 10 0 ACAERM C1CO[C@@H](CCNc2nnn[n-]2)C1 95120224 1423773049 /nfs/dbraw/zinc/77/30/49/1423773049.db2.gz RJDCAKNHHVKTCI-ZCFIWIBFSA-N -1 0 183.215 0.181 10 0 ACAERM CO[C@@H](c1nn[n-]n1)C(C)(C)C 131030374 1423773657 /nfs/dbraw/zinc/77/36/57/1423773657.db2.gz VRUNBXFKJYXVPE-YFKPBYRVSA-N -1 0 170.216 0.933 10 0 ACAERM O=C(NC1CCCCC1)c1nnn[n-]1 39219338 1423774172 /nfs/dbraw/zinc/77/41/72/1423774172.db2.gz ZASNQNJOZCYAOC-UHFFFAOYSA-N -1 0 195.226 0.262 10 0 ACAERM CC1(C)C[C@@H]1Nc1nnn[n-]1 95231245 1423774869 /nfs/dbraw/zinc/77/48/69/1423774869.db2.gz JVIXGTKMOPOSED-BYPYZUCNSA-N -1 0 153.189 0.410 10 0 ACAERM Cc1ocnc1CSc1nn[n-]n1 306309260 1423775008 /nfs/dbraw/zinc/77/50/08/1423775008.db2.gz LKICDLVBQWJEJG-UHFFFAOYSA-N -1 0 197.223 0.788 10 0 ACAERM C[C@H](NC(=O)[C@@H]1C[C@H]1C)c1nn[n-]n1 44345113 1423775742 /nfs/dbraw/zinc/77/57/42/1423775742.db2.gz NUAWNVHXNSZMBC-NGJCXOISSA-N -1 0 195.226 0.033 10 0 ACAERM c1cnc(Sc2nnn[n-]2)cn1 95251874 1423775961 /nfs/dbraw/zinc/77/59/61/1423775961.db2.gz QIKUZAZESFFWDK-UHFFFAOYSA-N -1 0 180.196 0.141 10 0 ACAERM CCO[C@@H](C)c1nn[n-]n1 70826696 1423779455 /nfs/dbraw/zinc/77/94/55/1423779455.db2.gz ZMOKNEXWNBXFJI-BYPYZUCNSA-N -1 0 142.162 0.297 10 0 ACAERM C[C@]1(c2nn[n-]n2)CCCCO1 87761157 1423781448 /nfs/dbraw/zinc/78/14/48/1423781448.db2.gz VVHRWHKXBNBGCP-SSDOTTSWSA-N -1 0 168.200 0.615 10 0 ACAERM CC(C)C=CC(=O)Nc1nn[n-]n1 308149867 1423781609 /nfs/dbraw/zinc/78/16/09/1423781609.db2.gz NSRTYWSPNMDKRV-ARJAWSKDSA-N -1 0 181.199 0.350 10 0 ACAERM Fc1cccc(Cc2nnn[n-]2)c1 6822908 1423781845 /nfs/dbraw/zinc/78/18/45/1423781845.db2.gz ISVWHLOARHLUKH-UHFFFAOYSA-N -1 0 178.170 0.930 10 0 ACAERM Oc1cccc(OCc2nnn[n-]2)c1 95158346 1423784555 /nfs/dbraw/zinc/78/45/55/1423784555.db2.gz VWKHEYJLUGCSMC-UHFFFAOYSA-N -1 0 192.178 0.484 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)c1ccncc1 95230593 1423785899 /nfs/dbraw/zinc/78/58/99/1423785899.db2.gz WHZVNEJUSDXATB-ZCFIWIBFSA-N -1 0 190.210 0.768 10 0 ACAERM Fc1cccc(OCc2nn[n-]n2)c1 41206573 1423786231 /nfs/dbraw/zinc/78/62/31/1423786231.db2.gz QNJBYOYPEDMQMJ-UHFFFAOYSA-N -1 0 194.169 0.918 10 0 ACAERM Cc1noc(C)c1CNc1nnn[n-]1 306535734 1423787498 /nfs/dbraw/zinc/78/74/98/1423787498.db2.gz MFXPCAGDMIRIFX-UHFFFAOYSA-N -1 0 194.198 0.417 10 0 ACAERM CC[C@H](C)[C@H](C)NC(=O)c1nnn[n-]1 87443325 1423789587 /nfs/dbraw/zinc/78/95/87/1423789587.db2.gz TVWAWRLPKBMYSK-WDSKDSINSA-N -1 0 197.242 0.364 10 0 ACAERM Fc1cccnc1-c1nn[n-]n1 95220029 1423790885 /nfs/dbraw/zinc/79/08/85/1423790885.db2.gz NXOPOKOSYFKJJY-UHFFFAOYSA-N -1 0 165.131 0.401 10 0 ACAERM Nc1ccc(-c2nnn[n-]2)c(O)c1 95219755 1423791478 /nfs/dbraw/zinc/79/14/78/1423791478.db2.gz VTOUSKNWCMJVIT-UHFFFAOYSA-N -1 0 177.167 0.155 10 0 ACAERM CC1(Nc2nnn[n-]2)CCCC1 95231455 1423792833 /nfs/dbraw/zinc/79/28/33/1423792833.db2.gz VEWFQTJYQPUTNF-UHFFFAOYSA-N -1 0 167.216 0.944 10 0 ACAERM c1ccc(CSc2nnn[n-]2)nc1 306214831 1423794340 /nfs/dbraw/zinc/79/43/40/1423794340.db2.gz HDSJWDWOFGREDD-UHFFFAOYSA-N -1 0 193.235 0.887 10 0 ACAERM CCCCCCNC(=O)c1nn[n-]n1 87443162 1423797936 /nfs/dbraw/zinc/79/79/36/1423797936.db2.gz UKVWOCRYLHXSDI-UHFFFAOYSA-N -1 0 197.242 0.510 10 0 ACAERM C1COC[C@@H](Cc2nn[n-]n2)C1 95124112 1423798463 /nfs/dbraw/zinc/79/84/63/1423798463.db2.gz VUULURXDRFOGTQ-ZCFIWIBFSA-N -1 0 168.200 0.169 10 0 ACAERM CCCCc1nn[n-]n1 20077636 1423804514 /nfs/dbraw/zinc/80/45/14/1423804514.db2.gz PLHJRIBZRHLPLB-UHFFFAOYSA-N -1 0 126.163 0.542 10 0 in-vitro ACAERM CC1(C)CCCN1C(=O)c1nnn[n-]1 87444154 1423806313 /nfs/dbraw/zinc/80/63/13/1423806313.db2.gz ORWLISAYQNBZJL-UHFFFAOYSA-N -1 0 195.226 0.214 10 0 ACAERM CO[C@@H]1CCC[C@@H]1c1nn[n-]n1 307400999 1423809666 /nfs/dbraw/zinc/80/96/66/1423809666.db2.gz BOAWPJDZMWPRNL-NTSWFWBYSA-N -1 0 168.200 0.482 10 0 ACAERM C[C@@H](Cn1cccc1)c1nnn[n-]1 307015610 1423821061 /nfs/dbraw/zinc/82/10/61/1423821061.db2.gz OCBDWURGTKYHNR-ZETCQYMHSA-N -1 0 177.211 0.805 10 0 ACAERM CSC[C@@H](C)CNc1nnn[n-]1 95226543 1423825319 /nfs/dbraw/zinc/82/53/19/1423825319.db2.gz SQZAZJGWALHLDA-YFKPBYRVSA-N -1 0 187.272 0.611 10 0 ACAERM FC(F)COCCc1nn[n-]n1 95122395 1423825776 /nfs/dbraw/zinc/82/57/76/1423825776.db2.gz TXDXPEVODZBICD-UHFFFAOYSA-N -1 0 178.142 0.024 10 0 ACAERM Cc1ccc([C@H]([NH3+])c2nnn[n-]2)cc1 19729442 1423826259 /nfs/dbraw/zinc/82/62/59/1423826259.db2.gz IEQNUVLGBDEXEN-QMMMGPOBSA-N -1 0 189.222 0.556 10 0 ACAERM c1coc(CCNc2nnn[n-]2)c1 95164148 1423830465 /nfs/dbraw/zinc/83/04/65/1423830465.db2.gz SNEYWBZVICXJFV-UHFFFAOYSA-N -1 0 179.183 0.447 10 0 ACAERM c1cc2c(nc1-c1nn[n-]n1)CCC2 306470802 1423831665 /nfs/dbraw/zinc/83/16/65/1423831665.db2.gz RGFBNZFBRCBYHT-UHFFFAOYSA-N -1 0 187.206 0.750 10 0 ACAERM c1csc(CNc2nnn[n-]2)n1 306448716 1423833707 /nfs/dbraw/zinc/83/37/07/1423833707.db2.gz JIMSXIUYWFGLIL-UHFFFAOYSA-N -1 0 182.212 0.268 10 0 ACAERM CCCC(=O)NC[C@H](C)c1nn[n-]n1 95264484 1423836674 /nfs/dbraw/zinc/83/66/74/1423836674.db2.gz QZJAFNKFNNXIMY-LURJTMIESA-N -1 0 197.242 0.220 10 0 ACAERM C[C@H]1CC[C@@H](NC(=O)c2nnn[n-]2)C1 129854737 1423839600 /nfs/dbraw/zinc/83/96/00/1423839600.db2.gz RTVANOXLTBUEMQ-NTSWFWBYSA-N -1 0 195.226 0.118 10 0 ACAERM Fc1ncccc1OCc1nnn[n-]1 306236499 1423841484 /nfs/dbraw/zinc/84/14/84/1423841484.db2.gz LCMCZRGPHRMLFT-UHFFFAOYSA-N -1 0 195.157 0.313 10 0 ACAERM CCO[C@H](C)c1nn[n-]n1 70826699 1423842500 /nfs/dbraw/zinc/84/25/00/1423842500.db2.gz ZMOKNEXWNBXFJI-SCSAIBSYSA-N -1 0 142.162 0.297 10 0 ACAERM CC(C)C(=O)NC[C@@H](C)c1nn[n-]n1 95226617 1423843801 /nfs/dbraw/zinc/84/38/01/1423843801.db2.gz HUCGGIPGIJDENI-ZCFIWIBFSA-N -1 0 197.242 0.075 10 0 ACAERM Cc1nnc(CSc2nn[n-]n2)o1 306792186 1423846128 /nfs/dbraw/zinc/84/61/28/1423846128.db2.gz BENMZLJIMAPJOJ-UHFFFAOYSA-N -1 0 198.211 0.183 10 0 ACAERM C1CO[C@@H](CSc2nn[n-]n2)C1 306265001 1423846958 /nfs/dbraw/zinc/84/69/58/1423846958.db2.gz FYSSDXWIKPEJAY-RXMQYKEDSA-N -1 0 186.240 0.471 10 0 ACAERM C[C@@H]1C[C@]1(C)CN(C)c1nnn[n-]1 704076578 1423847871 /nfs/dbraw/zinc/84/78/71/1423847871.db2.gz PAJAIDQUPWGJIT-HTRCEHHLSA-N -1 0 181.243 0.682 10 0 ACAERM C1COC[C@@H](CNc2nnn[n-]2)C1 95119726 1423848135 /nfs/dbraw/zinc/84/81/35/1423848135.db2.gz JWTYPBPZTLKEGI-ZCFIWIBFSA-N -1 0 183.215 0.038 10 0 ACAERM C[C@H](NC(=O)C1CCC1)c1nn[n-]n1 44344988 1423850308 /nfs/dbraw/zinc/85/03/08/1423850308.db2.gz YDHFKTHUOBQCGP-YFKPBYRVSA-N -1 0 195.226 0.177 10 0 ACAERM OCc1ccccc1-c1nn[n-]n1 78168619 1423853339 /nfs/dbraw/zinc/85/33/39/1423853339.db2.gz WNNOQNSDMANKOW-UHFFFAOYSA-N -1 0 176.179 0.359 10 0 ACAERM CO[C@@H](c1ccccc1)c1nnn[n-]1 159168717 1423855718 /nfs/dbraw/zinc/85/57/18/1423855718.db2.gz XFFHXJLDWWICCC-QMMMGPOBSA-N -1 0 190.206 0.936 10 0 ACAERM C1c2[nH]nc(-c3nn[n-]n3)c2[C@@H]2C[C@H]12 238050958 1423860119 /nfs/dbraw/zinc/86/01/19/1423860119.db2.gz QTCVLGGUZOGKOQ-QWWZWVQMSA-N -1 0 188.194 0.249 10 0 ACAERM CC1CC(C(=O)Nc2nn[n-]n2)C1 306262416 1423865289 /nfs/dbraw/zinc/86/52/89/1423865289.db2.gz LZHWWUOVYASGJF-UHFFFAOYSA-N -1 0 181.199 0.184 10 0 ACAERM O=C(Cc1nnn[n-]1)c1ccccc1 38950369 1423867491 /nfs/dbraw/zinc/86/74/91/1423867491.db2.gz UZBGMRJCHOMLNR-UHFFFAOYSA-N -1 0 188.190 0.625 10 0 ACAERM Cc1nc(CNc2nnn[n-]2)cs1 95334414 1423869112 /nfs/dbraw/zinc/86/91/12/1423869112.db2.gz KHWIQVIDMMCBPY-UHFFFAOYSA-N -1 0 196.239 0.577 10 0 ACAERM CCn1ccnc1CNc1nnn[n-]1 306178277 1423873922 /nfs/dbraw/zinc/87/39/22/1423873922.db2.gz PQZRAADOHQFIDL-UHFFFAOYSA-N -1 0 193.214 0.028 10 0 ACAERM CCC(=O)N(C)[C@H](C)c1nn[n-]n1 95269209 1423876219 /nfs/dbraw/zinc/87/62/19/1423876219.db2.gz FUPIGOALXXKAGA-RXMQYKEDSA-N -1 0 183.215 0.129 10 0 ACAERM CCCCNc1nnn[n-]1 80490913 1423878395 /nfs/dbraw/zinc/87/83/95/1423878395.db2.gz WSWLJEXQFHABFB-UHFFFAOYSA-N -1 0 141.178 0.412 10 0 ACAERM CSCCCNc1nnn[n-]1 95307497 1423879502 /nfs/dbraw/zinc/87/95/02/1423879502.db2.gz LJPTZFPBEPMCJG-UHFFFAOYSA-N -1 0 173.245 0.365 10 0 ACAERM CCCCNC(=O)Nc1nn[n-]n1 238230716 1423880683 /nfs/dbraw/zinc/88/06/83/1423880683.db2.gz WZILLELXHPNTOV-UHFFFAOYSA-N -1 0 184.203 0.121 10 0 ACAERM C[C@@H]1CCC[C@@H]1Nc1nnn[n-]1 95254679 1423882790 /nfs/dbraw/zinc/88/27/90/1423882790.db2.gz GNGBBAIIBODMGM-RITPCOANSA-N -1 0 167.216 0.800 10 0 ACAERM Cc1ccc(C)n1CCc1nnn[n-]1 307676907 1423883038 /nfs/dbraw/zinc/88/30/38/1423883038.db2.gz IFBDDHPLQGSOEX-UHFFFAOYSA-N -1 0 191.238 0.861 10 0 ACAERM O=C1CCC(OCc2nn[n-]n2)CC1 307267734 1423886988 /nfs/dbraw/zinc/88/69/88/1423886988.db2.gz FDIHSDQSULQRGT-UHFFFAOYSA-N -1 0 196.210 0.228 10 0 ACAERM CC[C@@]1(C)C[C@H]1NC(=O)c1nnn[n-]1 307351309 1423887552 /nfs/dbraw/zinc/88/75/52/1423887552.db2.gz UGQTXGQXHLFQDQ-XRGYYRRGSA-N -1 0 195.226 0.118 10 0 ACAERM CC(=O)NC1(c2nn[n-]n2)CCCC1 95131270 1423891676 /nfs/dbraw/zinc/89/16/76/1423891676.db2.gz QVSXVUANDVGKQB-UHFFFAOYSA-N -1 0 195.226 0.105 10 0 ACAERM Cc1cc(C)n(Cc2nnn[n-]2)n1 95211186 1423897586 /nfs/dbraw/zinc/89/75/86/1423897586.db2.gz QAAICXFEKMZXMG-UHFFFAOYSA-N -1 0 178.199 0.061 10 0 ACAERM CCSCc1nn[n-]n1 83484212 1423897678 /nfs/dbraw/zinc/89/76/78/1423897678.db2.gz DTEJOBSDSDBANP-UHFFFAOYSA-N -1 0 144.203 0.453 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)c1ccco1 95230517 1423901017 /nfs/dbraw/zinc/90/10/17/1423901017.db2.gz HEGUQJSNXWKOHS-RXMQYKEDSA-N -1 0 179.183 0.966 10 0 ACAERM c1c[nH]c(CSc2nn[n-]n2)n1 306435397 1423903717 /nfs/dbraw/zinc/90/37/17/1423903717.db2.gz CVAHWRANTFHVTM-UHFFFAOYSA-N -1 0 182.212 0.215 10 0 ACAERM CCC[C@@H](C)N(C)C(=O)c1nnn[n-]1 87441158 1423905645 /nfs/dbraw/zinc/90/56/45/1423905645.db2.gz MPQDZURABCFGAR-ZCFIWIBFSA-N -1 0 197.242 0.460 10 0 ACAERM FCCCSc1nn[n-]n1 306397912 1423908624 /nfs/dbraw/zinc/90/86/24/1423908624.db2.gz JTMCYGLIURRYLF-UHFFFAOYSA-N -1 0 162.193 0.651 10 0 ACAERM C[C@H](NCc1ccco1)c1nn[n-]n1 44888846 1423911066 /nfs/dbraw/zinc/91/10/66/1423911066.db2.gz RRZLUOMBSRZVQS-LURJTMIESA-N -1 0 193.210 0.644 10 0 ACAERM C1CO[C@@H](CCc2nn[n-]n2)C1 83527447 1423912675 /nfs/dbraw/zinc/91/26/75/1423912675.db2.gz IOUVDBIFBIUEBQ-ZCFIWIBFSA-N -1 0 168.200 0.311 10 0 ACAERM c1cc(CSc2nnn[n-]2)ccn1 59632610 1423913040 /nfs/dbraw/zinc/91/30/40/1423913040.db2.gz YMYLAVLTQYMEBL-UHFFFAOYSA-N -1 0 193.235 0.887 10 0 ACAERM Cc1ncccc1CNc1nnn[n-]1 307141729 1423918024 /nfs/dbraw/zinc/91/80/24/1423918024.db2.gz DLINGGDJZBNBKR-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM CC[C@@H](NC(=O)c1nnn[n-]1)C(C)C 87443353 1423918996 /nfs/dbraw/zinc/91/89/96/1423918996.db2.gz QYEJPWMUXBHZFK-ZCFIWIBFSA-N -1 0 197.242 0.364 10 0 ACAERM c1cc(Cc2nnn[n-]2)co1 95188013 1423921153 /nfs/dbraw/zinc/92/11/53/1423921153.db2.gz OAUJMKKPCAFERM-UHFFFAOYSA-N -1 0 150.141 0.384 10 0 ACAERM CC(C)=NN(C)c1nnn[n-]1 142179945 1423922121 /nfs/dbraw/zinc/92/21/21/1423922121.db2.gz JDGKZYLQMGMRLO-UHFFFAOYSA-N -1 0 154.177 0.032 10 0 ACAERM Nc1cccc(-c2nn[n-]n2)c1O 238637447 1423922774 /nfs/dbraw/zinc/92/27/74/1423922774.db2.gz VACXIKIIJSLLHC-UHFFFAOYSA-N -1 0 177.167 0.155 10 0 ACAERM Cc1ccc(CNc2nnn[n-]2)o1 95324610 1423923600 /nfs/dbraw/zinc/92/36/00/1423923600.db2.gz YMGKMFSQCUBXEH-UHFFFAOYSA-N -1 0 179.183 0.713 10 0 ACAERM CC[C@H](C)C(=O)N[C@@H](C)c1nn[n-]n1 44342922 1423927273 /nfs/dbraw/zinc/92/72/73/1423927273.db2.gz RPNYJNVBJAYJQQ-WDSKDSINSA-N -1 0 197.242 0.423 10 0 ACAERM FC(F)(F)CCNc1nnn[n-]1 95118521 1423927430 /nfs/dbraw/zinc/92/74/30/1423927430.db2.gz OMZMJKTWFZYJAY-UHFFFAOYSA-N -1 0 181.121 0.564 10 0 ACAERM C[C@@H]1C[C@@H](C)N(C(=O)c2nnn[n-]2)C1 158112544 1423929018 /nfs/dbraw/zinc/92/90/18/1423929018.db2.gz JKOCXZVCHBQETL-PHDIDXHHSA-N -1 0 195.226 0.070 10 0 ACAERM CC(C)C[C@@H](CO)Nc1nnn[n-]1 95199017 1423929044 /nfs/dbraw/zinc/92/90/44/1423929044.db2.gz AWHGYAJULXSDNZ-LURJTMIESA-N -1 0 185.231 0.019 10 0 ACAERM CCO[C@H](CC)c1nn[n-]n1 131029553 1423933313 /nfs/dbraw/zinc/93/33/13/1423933313.db2.gz CUMUQXAPVPNLBL-RXMQYKEDSA-N -1 0 156.189 0.687 10 0 ACAERM Cc1ccnc(NCc2nnn[n-]2)c1 44931560 1423934047 /nfs/dbraw/zinc/93/40/47/1423934047.db2.gz DLXYBILQNDLWDO-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM S=c1cc(-c2nn[n-]n2)cc[nH]1 103634930 1423935004 /nfs/dbraw/zinc/93/50/04/1423935004.db2.gz OGZXVKADSOQCAW-UHFFFAOYSA-N -1 0 179.208 0.550 10 0 ACAERM Cc1ccc(C)n1-c1nnn[n-]1 306162247 1423935718 /nfs/dbraw/zinc/93/57/18/1423935718.db2.gz SFMSPGFREFQZRV-UHFFFAOYSA-N -1 0 163.184 0.607 10 0 ACAERM Cn1cccc1CSc1nnn[n-]1 307616683 1423936942 /nfs/dbraw/zinc/93/69/42/1423936942.db2.gz UBCQGABBCITEEF-UHFFFAOYSA-N -1 0 195.251 0.831 10 0 ACAERM CCC(CC)OCc1nn[n-]n1 308051192 1423937470 /nfs/dbraw/zinc/93/74/70/1423937470.db2.gz SCBPRVNLIVHDGU-UHFFFAOYSA-N -1 0 170.216 0.905 10 0 ACAERM CC[C@@H](C)[C@H](C)NC(=O)c1nnn[n-]1 87443323 1423937531 /nfs/dbraw/zinc/93/75/31/1423937531.db2.gz TVWAWRLPKBMYSK-RITPCOANSA-N -1 0 197.242 0.364 10 0 ACAERM CO[C@@H](c1nn[n-]n1)C(C)C 131029116 1423937565 /nfs/dbraw/zinc/93/75/65/1423937565.db2.gz IDJFWPUBCPPEJM-RXMQYKEDSA-N -1 0 156.189 0.543 10 0 ACAERM COCC(C)(C)c1nn[n-]n1 95148064 1423938941 /nfs/dbraw/zinc/93/89/41/1423938941.db2.gz CNPAFQCQLDERHK-UHFFFAOYSA-N -1 0 156.189 0.124 10 0 ACAERM CC[C@H](C)NC(=O)CCc1nn[n-]n1 95275019 1423939577 /nfs/dbraw/zinc/93/95/77/1423939577.db2.gz MCIICAWDXPJJFM-LURJTMIESA-N -1 0 197.242 0.047 10 0 ACAERM CC(C)C(=O)N(C)[C@H](C)c1nn[n-]n1 95136194 1423940477 /nfs/dbraw/zinc/94/04/77/1423940477.db2.gz XZQFTNWUWZVDFS-ZCFIWIBFSA-N -1 0 197.242 0.375 10 0 ACAERM CCOC(=O)N(CC)Cc1nn[n-]n1 95291242 1423942560 /nfs/dbraw/zinc/94/25/60/1423942560.db2.gz VXAIXZISXYCMNC-UHFFFAOYSA-N -1 0 199.214 0.178 10 0 ACAERM C[C@H]1CCN(C(=O)c2nnn[n-]2)[C@@H]1C 307508790 1423945265 /nfs/dbraw/zinc/94/52/65/1423945265.db2.gz NOLRHSATFHHPTF-NTSWFWBYSA-N -1 0 195.226 0.070 10 0 ACAERM CC[C@@H](C)Cc1nn[n-]n1 50425576 1423947424 /nfs/dbraw/zinc/94/74/24/1423947424.db2.gz PKZJTEUEBLGFSB-RXMQYKEDSA-N -1 0 140.190 0.788 10 0 ACAERM Fc1ccccc1NCc1nnn[n-]1 84453617 1423947510 /nfs/dbraw/zinc/94/75/10/1423947510.db2.gz MXZXUDZHYISBLR-UHFFFAOYSA-N -1 0 193.185 0.951 10 0 ACAERM Cc1cccc(CCc2nnn[n-]2)n1 306769520 1423950098 /nfs/dbraw/zinc/95/00/98/1423950098.db2.gz FJNLUENOTNJISV-UHFFFAOYSA-N -1 0 189.222 0.688 10 0 ACAERM Cc1nc(Cc2nnn[n-]2)c(C)s1 95311766 1423951589 /nfs/dbraw/zinc/95/15/89/1423951589.db2.gz OIQUDNCFNVVGNS-UHFFFAOYSA-N -1 0 195.251 0.864 10 0 ACAERM CCOC(C)(C)c1nn[n-]n1 131030996 1423953982 /nfs/dbraw/zinc/95/39/82/1423953982.db2.gz MLBGQEBRWAIVHK-UHFFFAOYSA-N -1 0 156.189 0.471 10 0 ACAERM Cc1cc(Cc2nnn[n-]2)ccn1 95331174 1423954035 /nfs/dbraw/zinc/95/40/35/1423954035.db2.gz NXWSWOLLHITXRS-UHFFFAOYSA-N -1 0 175.195 0.494 10 0 ACAERM CC[C@@H]1CCCN1C(=O)c1nnn[n-]1 87442658 1423954452 /nfs/dbraw/zinc/95/44/52/1423954452.db2.gz SVBXRWCHPHSYQE-ZCFIWIBFSA-N -1 0 195.226 0.214 10 0 ACAERM O[C@H](Cc1nnn[n-]1)c1ccccc1 95238812 1423959139 /nfs/dbraw/zinc/95/91/39/1423959139.db2.gz IMFCXAVZZPIFRA-MRVPVSSYSA-N -1 0 190.206 0.476 10 0 ACAERM CC[C@@](C)(OC)c1nn[n-]n1 159169711 1423960113 /nfs/dbraw/zinc/96/01/13/1423960113.db2.gz BHGHEXBZQVGUCU-ZCFIWIBFSA-N -1 0 156.189 0.471 10 0 ACAERM Cc1nc(-c2nn[n-]n2)co1 95214894 1423961773 /nfs/dbraw/zinc/96/17/73/1423961773.db2.gz QZAROHVHUIGNPY-UHFFFAOYSA-N -1 0 151.129 0.163 10 0 ACAERM C[C@@H]1CC[C@H](NC(=O)c2nnn[n-]2)C1 129854138 1423962352 /nfs/dbraw/zinc/96/23/52/1423962352.db2.gz RTVANOXLTBUEMQ-RITPCOANSA-N -1 0 195.226 0.118 10 0 ACAERM CCCCN(CC)C(=O)c1nnn[n-]1 87441421 1423962460 /nfs/dbraw/zinc/96/24/60/1423962460.db2.gz SASLABNHJNOSEJ-UHFFFAOYSA-N -1 0 197.242 0.462 10 0 ACAERM CC(C)Sc1nn[n-]n1 71773826 1423965400 /nfs/dbraw/zinc/96/54/00/1423965400.db2.gz REJPUTHYKWJPGV-UHFFFAOYSA-N -1 0 144.203 0.700 10 0 ACAERM C[C@H](C1CC1)N(C)c1nnn[n-]1 693718210 1423966543 /nfs/dbraw/zinc/96/65/43/1423966543.db2.gz WIFFGNLRRZUFQZ-RXMQYKEDSA-N -1 0 167.216 0.434 10 0 ACAERM CN(c1ccccc1)c1nnn[n-]1 75423150 1423966945 /nfs/dbraw/zinc/96/69/45/1423966945.db2.gz WCMYSNLKZLJKAL-UHFFFAOYSA-N -1 0 175.195 0.968 10 0 ACAERM CCn1nc(C)cc1Cc1nnn[n-]1 84245260 1423970713 /nfs/dbraw/zinc/97/07/13/1423970713.db2.gz OAGNXTPEXHQQHJ-UHFFFAOYSA-N -1 0 192.226 0.315 10 0 ACAERM CO[C@H]1CCC[C@@H]1c1nn[n-]n1 307401021 1423971053 /nfs/dbraw/zinc/97/10/53/1423971053.db2.gz BOAWPJDZMWPRNL-WDSKDSINSA-N -1 0 168.200 0.482 10 0 ACAERM CSC(C)(C)c1nn[n-]n1 95138352 1423972187 /nfs/dbraw/zinc/97/21/87/1423972187.db2.gz PJDNXPZKNHGUAH-UHFFFAOYSA-N -1 0 158.230 0.798 10 0 ACAERM CCOCCCNc1nnn[n-]1 95281833 1423973330 /nfs/dbraw/zinc/97/33/30/1423973330.db2.gz OQDJHEFAQPQYFL-UHFFFAOYSA-N -1 0 171.204 0.038 10 0 ACAERM CC[C@@H](Cc1nn[n-]n1)OC 307697900 1423973370 /nfs/dbraw/zinc/97/33/70/1423973370.db2.gz HFXXSKQTHLEZDG-YFKPBYRVSA-N -1 0 156.189 0.167 10 0 ACAERM CC(C)OCCSc1nn[n-]n1 308128826 1423974321 /nfs/dbraw/zinc/97/43/21/1423974321.db2.gz WMWJIEUBDLIDGX-UHFFFAOYSA-N -1 0 188.256 0.717 10 0 ACAERM C1CO[C@@H](Sc2nn[n-]n2)C1 307212417 1423974355 /nfs/dbraw/zinc/97/43/55/1423974355.db2.gz VPTSTJQWOILEFH-BYPYZUCNSA-N -1 0 172.213 0.428 10 0 ACAERM FC(F)(F)COCCc1nn[n-]n1 49311379 1423974875 /nfs/dbraw/zinc/97/48/75/1423974875.db2.gz VHVBZDOLSJUKJP-UHFFFAOYSA-N -1 0 196.132 0.321 10 0 ACAERM C[C@H](Nc1nccs1)c1nnn[n-]1 44931448 1423976779 /nfs/dbraw/zinc/97/67/79/1423976779.db2.gz ZONDZNTUUCFKRB-BYPYZUCNSA-N -1 0 196.239 0.829 10 0 ACAERM CCCN(C(=O)c1nnn[n-]1)C1CC1 87442083 1423977481 /nfs/dbraw/zinc/97/74/81/1423977481.db2.gz QLICZLVVDHJIGC-UHFFFAOYSA-N -1 0 195.226 0.214 10 0 ACAERM COc1cncc(-c2nn[n-]n2)c1 95191343 1423977551 /nfs/dbraw/zinc/97/75/51/1423977551.db2.gz FPORXCSZBPTCGB-UHFFFAOYSA-N -1 0 177.167 0.270 10 0 ACAERM Fc1ccnc(-c2nn[n-]n2)c1 39088237 1423979513 /nfs/dbraw/zinc/97/95/13/1423979513.db2.gz DBQGBPTZRHIEOD-UHFFFAOYSA-N -1 0 165.131 0.401 10 0 ACAERM CCCCC(=O)NCCc1nn[n-]n1 74803694 1423982154 /nfs/dbraw/zinc/98/21/54/1423982154.db2.gz ADDKQRJLLSYZOL-UHFFFAOYSA-N -1 0 197.242 0.049 10 0 ACAERM c1cncc(CN=Nc2nn[n-]n2)c1 252620334 1423982801 /nfs/dbraw/zinc/98/28/01/1423982801.db2.gz MBZYFIJHDBWOFN-UHFFFAOYSA-N -1 0 189.182 0.041 10 0 ACAERM C[C@@H](Nc1ccncn1)c1nn[n-]n1 44931273 1423986630 /nfs/dbraw/zinc/98/66/30/1423986630.db2.gz RJRBHFUUAUXEHP-RXMQYKEDSA-N -1 0 191.198 0.163 10 0 ACAERM COc1ccncc1Cc1nn[n-]n1 307081180 1423987762 /nfs/dbraw/zinc/98/77/62/1423987762.db2.gz SVDVXNBLVSKDGL-UHFFFAOYSA-N -1 0 191.194 0.194 10 0 ACAERM C(Cc1nn[n-]n1)OCC1CC1 95122762 1423991795 /nfs/dbraw/zinc/99/17/95/1423991795.db2.gz YDNOQVADMJXFSF-UHFFFAOYSA-N -1 0 168.200 0.169 10 0 ACAERM O=C(NCCC1CCC1)c1nn[n-]n1 229132582 1423995177 /nfs/dbraw/zinc/99/51/77/1423995177.db2.gz ZSOOLNLDXZLLEM-UHFFFAOYSA-N -1 0 195.226 0.120 10 0 ACAERM CC[C@H]1C[C@H]1Cc1nn[n-]n1 723131744 1423996094 /nfs/dbraw/zinc/99/60/94/1423996094.db2.gz QUVQUQUZUXTNTF-WDSKDSINSA-N -1 0 152.201 0.788 10 0 ACAERM C[C@@]1(c2nn[n-]n2)CCCS1 307017791 1423999171 /nfs/dbraw/zinc/99/91/71/1423999171.db2.gz WKWOBNOFJAUETR-LURJTMIESA-N -1 0 170.241 0.942 10 0 ACAERM COc1ccc(-c2nn[n-]n2)c(N)c1 39215264 1423999595 /nfs/dbraw/zinc/99/95/95/1423999595.db2.gz QFMJGOBQEYOAPB-UHFFFAOYSA-N -1 0 191.194 0.458 10 0 ACAERM COC[C@H](C)Sc1nn[n-]n1 307735916 1423999660 /nfs/dbraw/zinc/99/96/60/1423999660.db2.gz YWZKWZROGUDUFI-BYPYZUCNSA-N -1 0 174.229 0.327 10 0 ACAERM Cc1nc(CSc2nn[n-]n2)no1 307317814 1424000975 /nfs/dbraw/zinc/00/09/75/1424000975.db2.gz PJEDZEQVZWWYOV-UHFFFAOYSA-N -1 0 198.211 0.183 10 0 ACAERM c1ccc(CCc2nnn[n-]2)nc1 37662572 1424005782 /nfs/dbraw/zinc/00/57/82/1424005782.db2.gz OMUDPCFJIDDZOU-UHFFFAOYSA-N -1 0 175.195 0.380 10 0 ACAERM c1ccc(NCCc2nnn[n-]2)cc1 33823604 1424006129 /nfs/dbraw/zinc/00/61/29/1424006129.db2.gz RCUUDHDCFPYQSW-UHFFFAOYSA-N -1 0 189.222 0.854 10 0 ACAERM Fc1ccc(OCc2nnn[n-]2)cn1 306179499 1424007399 /nfs/dbraw/zinc/00/73/99/1424007399.db2.gz IIMRYMDKMYTRQV-UHFFFAOYSA-N -1 0 195.157 0.313 10 0 ACAERM C[C@@H](NC(=O)c1nnn[n-]1)C1CCC1 124322833 1424010522 /nfs/dbraw/zinc/01/05/22/1424010522.db2.gz ZFBOGCFYDURQMW-RXMQYKEDSA-N -1 0 195.226 0.118 10 0 ACAERM COCC[C@@H](C)Nc1nnn[n-]1 95225430 1424011123 /nfs/dbraw/zinc/01/11/23/1424011123.db2.gz KAGKXZRFNVOBTF-RXMQYKEDSA-N -1 0 171.204 0.037 10 0 ACAERM C[C@H]1C[C@H](C)N(C(=O)c2nnn[n-]2)C1 158112371 1424014963 /nfs/dbraw/zinc/01/49/63/1424014963.db2.gz JKOCXZVCHBQETL-WDSKDSINSA-N -1 0 195.226 0.070 10 0 ACAERM CC(C)[C@H](C)Nc1nnn[n-]1 95195401 1424022775 /nfs/dbraw/zinc/02/27/75/1424022775.db2.gz KGGDIXKEYBODGI-YFKPBYRVSA-N -1 0 155.205 0.656 10 0 ACAERM CCCC(=O)N(C)[C@H](C)c1nn[n-]n1 95286724 1424023642 /nfs/dbraw/zinc/02/36/42/1424023642.db2.gz FRGXLQFNAKFRFG-ZCFIWIBFSA-N -1 0 197.242 0.519 10 0 ACAERM CC(C)C(=O)N(C)[C@@H](C)c1nn[n-]n1 95136192 1424024120 /nfs/dbraw/zinc/02/41/20/1424024120.db2.gz XZQFTNWUWZVDFS-LURJTMIESA-N -1 0 197.242 0.375 10 0 ACAERM C1CCC(Nc2nnn[n-]2)C1 95123157 1424024193 /nfs/dbraw/zinc/02/41/93/1424024193.db2.gz JHANTTAHAPDZEI-UHFFFAOYSA-N -1 0 153.189 0.554 10 0 ACAERM Cc1ccoc1CNc1nnn[n-]1 307749409 1424025394 /nfs/dbraw/zinc/02/53/94/1424025394.db2.gz GKBXIPGLLFGVJS-UHFFFAOYSA-N -1 0 179.183 0.713 10 0 ACAERM Cc1ccc([C@@H]([NH3+])c2nnn[n-]2)s1 41677435 1424027274 /nfs/dbraw/zinc/02/72/74/1424027274.db2.gz SFOSXQCFILOIGX-ZCFIWIBFSA-N -1 0 195.251 0.618 10 0 ACAERM CCCCOCCc1nn[n-]n1 49262892 1424030286 /nfs/dbraw/zinc/03/02/86/1424030286.db2.gz KLHQXEVUYICJDC-UHFFFAOYSA-N -1 0 170.216 0.559 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)C1CC1 95201879 1424033358 /nfs/dbraw/zinc/03/33/58/1424033358.db2.gz ROGQROJZWASUPO-SCSAIBSYSA-N -1 0 153.189 0.410 10 0 ACAERM CC(C)CCN(C)C(=O)c1nnn[n-]1 87442502 1424033508 /nfs/dbraw/zinc/03/35/08/1424033508.db2.gz ULQCLEWMZCXOMC-UHFFFAOYSA-N -1 0 197.242 0.318 10 0 ACAERM Cc1ncc([C@@H](N)c2nn[n-]n2)s1 306200346 1424034758 /nfs/dbraw/zinc/03/47/58/1424034758.db2.gz PCDQMBPFQREAOI-RXMQYKEDSA-N -1 0 196.239 0.013 10 0 ACAERM CN(c1cccc(N)c1)c1nnn[n-]1 38950501 1424036284 /nfs/dbraw/zinc/03/62/84/1424036284.db2.gz ARAKJQLREFQVCN-UHFFFAOYSA-N -1 0 190.210 0.550 10 0 ACAERM Cc1cncc(Cc2nnn[n-]2)c1 228701426 1424042391 /nfs/dbraw/zinc/04/23/91/1424042391.db2.gz BICMARVUAUZURB-UHFFFAOYSA-N -1 0 175.195 0.494 10 0 ACAERM C(CC1CC1)c1nn[n-]n1 83927056 1424043340 /nfs/dbraw/zinc/04/33/40/1424043340.db2.gz YNQHHMZRYSUOOS-UHFFFAOYSA-N -1 0 138.174 0.542 10 0 ACAERM Cc1cc(N)c(O)c(-c2nn[n-]n2)c1 75580088 1424046391 /nfs/dbraw/zinc/04/63/91/1424046391.db2.gz GUQAZULDTIJWDS-UHFFFAOYSA-N -1 0 191.194 0.463 10 0 ACAERM CC1(CSc2nn[n-]n2)COC1 307673250 1424047143 /nfs/dbraw/zinc/04/71/43/1424047143.db2.gz CZUZRTAHLQXYHF-UHFFFAOYSA-N -1 0 186.240 0.328 10 0 ACAERM CCC[C@H](C)N(C)C(=O)c1nnn[n-]1 87441160 1424048188 /nfs/dbraw/zinc/04/81/88/1424048188.db2.gz MPQDZURABCFGAR-LURJTMIESA-N -1 0 197.242 0.460 10 0 ACAERM C1SCC1c1nn[n-]n1 95123013 1424059378 /nfs/dbraw/zinc/05/93/78/1424059378.db2.gz YKTGDGLUQHIIDE-UHFFFAOYSA-N -1 0 142.187 0.030 10 0 ACAERM C1C[C@@H](Cc2nn[n-]n2)CS1 95105487 1424060016 /nfs/dbraw/zinc/06/00/16/1424060016.db2.gz GXLDDIQJZMZIPP-YFKPBYRVSA-N -1 0 170.241 0.495 10 0 ACAERM Cc1cc(C)c(-c2nn[n-]n2)c(=O)[nH]1 11919541 1424060470 /nfs/dbraw/zinc/06/04/70/1424060470.db2.gz VMFSBVDOIDCOLE-UHFFFAOYSA-N -1 0 191.194 0.172 10 0 ACAERM COC1(CNc2nnn[n-]2)CCCC1 306264067 1424062220 /nfs/dbraw/zinc/06/22/20/1424062220.db2.gz ZPUPBESVEOYVCU-UHFFFAOYSA-N -1 0 197.242 0.571 10 0 ACAERM C[C@H]1CC[C@H](NC(=O)c2nnn[n-]2)C1 129854342 1424069156 /nfs/dbraw/zinc/06/91/56/1424069156.db2.gz RTVANOXLTBUEMQ-WDSKDSINSA-N -1 0 195.226 0.118 10 0 ACAERM O[C@@H](Cc1nnn[n-]1)c1ccccc1 95238815 1424073577 /nfs/dbraw/zinc/07/35/77/1424073577.db2.gz IMFCXAVZZPIFRA-QMMMGPOBSA-N -1 0 190.206 0.476 10 0 ACAERM Cc1cnccc1-c1nn[n-]n1 95214566 1424076953 /nfs/dbraw/zinc/07/69/53/1424076953.db2.gz YKDQUBBHOBQFHG-UHFFFAOYSA-N -1 0 161.168 0.570 10 0 ACAERM C[C@@H](c1nn[n-]n1)N(C)C(=O)C1CC1 95136222 1424077364 /nfs/dbraw/zinc/07/73/64/1424077364.db2.gz KQXKYWQDMYSBPF-YFKPBYRVSA-N -1 0 195.226 0.129 10 0 ACAERM Cc1cc(C)nc([N-]c2nn[nH]n2)n1 95211569 1424077844 /nfs/dbraw/zinc/07/78/44/1424077844.db2.gz TZIYOFDLRHPQOI-UHFFFAOYSA-N -1 0 191.198 0.350 10 0 ACAERM CCC1(CNC(=O)c2nnn[n-]2)CC1 232982399 1424082478 /nfs/dbraw/zinc/08/24/78/1424082478.db2.gz LJADZBTZOLUZAG-UHFFFAOYSA-N -1 0 195.226 0.120 10 0 ACAERM Cc1cnc(N)c(-c2nn[n-]n2)c1 75566299 1424082495 /nfs/dbraw/zinc/08/24/95/1424082495.db2.gz XZTKOHLFRIXGAR-UHFFFAOYSA-N -1 0 176.183 0.152 10 0 ACAERM C[Si](C)(C)Cc1nn[n-]n1 306500109 1424085873 /nfs/dbraw/zinc/08/58/73/1424085873.db2.gz MGARNEMEFQTMHJ-UHFFFAOYSA-N -1 0 156.265 0.620 10 0 ACAERM c1csc([N-]c2nn[nH]n2)n1 95252278 1424087723 /nfs/dbraw/zinc/08/77/23/1424087723.db2.gz KGCMDLKPIWEYRS-UHFFFAOYSA-N -1 0 168.185 0.400 10 0 ACAERM C1COC[C@H](c2nn[n-]n2)C1 83720132 1424087883 /nfs/dbraw/zinc/08/78/83/1424087883.db2.gz HJNVBSJLFNURQE-RXMQYKEDSA-N -1 0 154.173 0.094 10 0 ACAERM C[C@@H](Nc1cccnn1)c1nnn[n-]1 52831316 1424089696 /nfs/dbraw/zinc/08/96/96/1424089696.db2.gz MVGXQDADIQOZSN-RXMQYKEDSA-N -1 0 191.198 0.163 10 0 ACAERM Cc1cccnc1-c1nn[n-]n1 43616017 1424090753 /nfs/dbraw/zinc/09/07/53/1424090753.db2.gz ZMHPPNVCPDLWLD-UHFFFAOYSA-N -1 0 161.168 0.570 10 0 ACAERM C[C@H]1C[C@@H]1Cc1nn[n-]n1 95159862 1424092955 /nfs/dbraw/zinc/09/29/55/1424092955.db2.gz XRJNCQWQEFDLGC-CRCLSJGQSA-N -1 0 138.174 0.398 10 0 ACAERM C[C@@H](c1nnn[n-]1)n1cccc1 44932013 1424094610 /nfs/dbraw/zinc/09/46/10/1424094610.db2.gz REXMCZWQZLHMAZ-LURJTMIESA-N -1 0 163.184 0.611 10 0 ACAERM C1CC[C@@H](c2nn[n-]n2)OC1 95125296 1424094840 /nfs/dbraw/zinc/09/48/40/1424094840.db2.gz JUYKNVXCLIAVNV-YFKPBYRVSA-N -1 0 154.173 0.441 10 0 ACAERM c1ccc2[nH]c(-c3nnn[n-]3)nc2c1 95250643 1424095566 /nfs/dbraw/zinc/09/55/66/1424095566.db2.gz FXRZRFOCFJZNIL-UHFFFAOYSA-N -1 0 186.178 0.743 10 0 ACAERM C[C@H](NC(=O)c1nnn[n-]1)C(C)(C)C 162885756 1424095793 /nfs/dbraw/zinc/09/57/93/1424095793.db2.gz POWGUHNUYKYMAX-YFKPBYRVSA-N -1 0 197.242 0.364 10 0 ACAERM CC[C@H]1CCN(C(=O)c2nnn[n-]2)C1 166517685 1424095846 /nfs/dbraw/zinc/09/58/46/1424095846.db2.gz NXSZIGMCTFMCII-LURJTMIESA-N -1 0 195.226 0.072 10 0 ACAERM c1nc(CNc2nnn[n-]2)cs1 306429136 1424096009 /nfs/dbraw/zinc/09/60/09/1424096009.db2.gz ODZBMVGUFCVMRD-UHFFFAOYSA-N -1 0 182.212 0.268 10 0 ACAERM C1CC[C@H](CNc2nnn[n-]2)OC1 95125450 1424096215 /nfs/dbraw/zinc/09/62/15/1424096215.db2.gz LWQBNNMMVOPVCM-ZCFIWIBFSA-N -1 0 183.215 0.181 10 0 ACAERM C[C@H](NC(=O)CC1CC1)c1nn[n-]n1 49933106 1424097325 /nfs/dbraw/zinc/09/73/25/1424097325.db2.gz YDQNACZBHJNPBY-YFKPBYRVSA-N -1 0 195.226 0.177 10 0 ACAERM CSC[C@H](C)CNc1nnn[n-]1 95226544 1424098876 /nfs/dbraw/zinc/09/88/76/1424098876.db2.gz SQZAZJGWALHLDA-RXMQYKEDSA-N -1 0 187.272 0.611 10 0 ACAERM c1ccc2c(c1)OC[C@H]2c1nnn[n-]1 95186337 1424099680 /nfs/dbraw/zinc/09/96/80/1424099680.db2.gz DQFJETJBMOIXJJ-SSDOTTSWSA-N -1 0 188.190 0.724 10 0 ACAERM CCC(=O)N1CCC[C@@H]1c1nn[n-]n1 95256993 1424100068 /nfs/dbraw/zinc/10/00/68/1424100068.db2.gz FLJFLIYNADVHNS-ZCFIWIBFSA-N -1 0 195.226 0.273 10 0 ACAERM c1nc(CSc2nnn[n-]2)cs1 306507218 1424100181 /nfs/dbraw/zinc/10/01/81/1424100181.db2.gz XEXCOHAQSVEURL-UHFFFAOYSA-N -1 0 199.264 0.949 10 0 ACAERM CCC(CC)NC(=O)c1nnn[n-]1 87441265 1424102178 /nfs/dbraw/zinc/10/21/78/1424102178.db2.gz WDXAMCPDFQMKRX-UHFFFAOYSA-N -1 0 183.215 0.118 10 0 ACAERM c1ccc(NCc2nn[n-]n2)nc1 44931568 1424103663 /nfs/dbraw/zinc/10/36/63/1424103663.db2.gz RKPLCTCGDDDYIN-UHFFFAOYSA-N -1 0 176.183 0.207 10 0 ACAERM O=Cc1cccc(Oc2nnn[n-]2)c1 84239719 1424110601 /nfs/dbraw/zinc/11/06/01/1424110601.db2.gz XSOFUZNDFFKODH-UHFFFAOYSA-N -1 0 190.162 0.805 10 0 ACAERM c1cc2c(cc1-c1nnn[n-]1)CCN2 82529991 1424111306 /nfs/dbraw/zinc/11/13/06/1424111306.db2.gz JQRSRFZXOPPNNM-UHFFFAOYSA-N -1 0 187.206 0.835 10 0 ACAERM CCC[C@H](CC)NC(=O)c1nnn[n-]1 87443809 1424112153 /nfs/dbraw/zinc/11/21/53/1424112153.db2.gz SPCLUPGGTQHGKQ-LURJTMIESA-N -1 0 197.242 0.508 10 0 ACAERM CCOC(OCC)c1nn[n-]n1 95175418 1424112274 /nfs/dbraw/zinc/11/22/74/1424112274.db2.gz BXZXPCFLMXJARU-UHFFFAOYSA-N -1 0 172.188 0.271 10 0 ACAERM Cc1ccc(N)cc1Nc1nnn[n-]1 39117180 1424113458 /nfs/dbraw/zinc/11/34/58/1424113458.db2.gz FWQAGNSKOHGWIZ-UHFFFAOYSA-N -1 0 190.210 0.834 10 0 ACAERM CC[C@]1(C)C[C@@H]1NC(=O)c1nnn[n-]1 307351310 1424113693 /nfs/dbraw/zinc/11/36/93/1424113693.db2.gz UGQTXGQXHLFQDQ-YLWLKBPMSA-N -1 0 195.226 0.118 10 0 ACAERM C[C@H](NC(=O)[C@H]1C[C@H]1C)c1nn[n-]n1 44345107 1424115735 /nfs/dbraw/zinc/11/57/35/1424115735.db2.gz NUAWNVHXNSZMBC-SRQIZXRXSA-N -1 0 195.226 0.033 10 0 ACAERM COC(C)(C)c1nn[n-]n1 86070823 1424128037 /nfs/dbraw/zinc/12/80/37/1424128037.db2.gz DIHHOTQOYUOEAM-UHFFFAOYSA-N -1 0 142.162 0.081 10 0 ACAERM C[C@@H]1CC[C@H](c2nn[n-]n2)O1 306896766 1424129829 /nfs/dbraw/zinc/12/98/29/1424129829.db2.gz QRBNLMTZXWJSOO-RFZPGFLSSA-N -1 0 154.173 0.440 10 0 ACAERM CC1CC(CN(C)c2nnn[n-]2)C1 693678536 1424131379 /nfs/dbraw/zinc/13/13/79/1424131379.db2.gz UEEDCTHQONMGTR-UHFFFAOYSA-N -1 0 181.243 0.682 10 0 ACAERM CCOC(=O)C(C)(C)c1nn[n-]n1 34479870 1424132034 /nfs/dbraw/zinc/13/20/34/1424132034.db2.gz FYDORNUNECRMEO-UHFFFAOYSA-N -1 0 184.199 0.040 10 0 ACAERM CC[C@@H](C)CN(C)C(=O)c1nnn[n-]1 87441003 1424132072 /nfs/dbraw/zinc/13/20/72/1424132072.db2.gz BKULHZZVSFSQDH-ZCFIWIBFSA-N -1 0 197.242 0.318 10 0 ACAERM CC(C)CSc1nn[n-]n1 307684891 1424135985 /nfs/dbraw/zinc/13/59/85/1424135985.db2.gz WTVQQUCBAWTWRU-UHFFFAOYSA-N -1 0 158.230 0.948 10 0 ACAERM OCc1ccc(Cc2nnn[n-]2)cc1 113696668 1424137501 /nfs/dbraw/zinc/13/75/01/1424137501.db2.gz ORTIMUYZKGTNKA-UHFFFAOYSA-N -1 0 190.206 0.283 10 0 ACAERM CCC(C)(C)Nc1nnn[n-]1 95258946 1424144890 /nfs/dbraw/zinc/14/48/90/1424144890.db2.gz AVADNOLYGJXBNZ-UHFFFAOYSA-N -1 0 155.205 0.800 10 0 ACAERM CO[C@H]1CCCC[C@@H]1c1nn[n-]n1 307332336 1424145936 /nfs/dbraw/zinc/14/59/36/1424145936.db2.gz FDZGXUFTIKSOHA-BQBZGAKWSA-N -1 0 182.227 0.872 10 0 ACAERM Cn1ccc(CCCc2nn[n-]n2)c1 71505745 1424145995 /nfs/dbraw/zinc/14/59/95/1424145995.db2.gz AFSPGIRZOKCJJI-UHFFFAOYSA-N -1 0 191.238 0.714 10 0 ACAERM C[C@H](Nc1nnn[n-]1)[C@H]1CCCO1 95222104 1424148935 /nfs/dbraw/zinc/14/89/35/1424148935.db2.gz OWMQASSPBQWQND-NTSWFWBYSA-N -1 0 183.215 0.179 10 0 ACAERM C1c2c(-c3nn[n-]n3)n[nH]c2[C@@H]2C[C@H]12 38218659 1424151114 /nfs/dbraw/zinc/15/11/14/1424151114.db2.gz DKSPRNJUDCWTID-QWWZWVQMSA-N -1 0 188.194 0.249 10 0 in-vitro ACAERM c1cc(Cc2nnn[n-]2)cs1 36867048 1424151409 /nfs/dbraw/zinc/15/14/09/1424151409.db2.gz GEHYRVNXJAMOGC-UHFFFAOYSA-N -1 0 166.209 0.852 10 0 ACAERM CCOC[C@H](C)Nc1nnn[n-]1 95281756 1424152073 /nfs/dbraw/zinc/15/20/73/1424152073.db2.gz CXYYQEFXXDLDNE-YFKPBYRVSA-N -1 0 171.204 0.037 10 0 ACAERM COc1cc(N)ccc1-c1nn[n-]n1 82530389 1424152543 /nfs/dbraw/zinc/15/25/43/1424152543.db2.gz FCFBIACCRYMSKW-UHFFFAOYSA-N -1 0 191.194 0.458 10 0 ACAERM CCn1nccc1CNc1nnn[n-]1 307489925 1424154190 /nfs/dbraw/zinc/15/41/90/1424154190.db2.gz FLCRKVVYYAZFEP-UHFFFAOYSA-N -1 0 193.214 0.028 10 0 ACAERM CN[C@@H](c1nn[n-]n1)c1ccco1 84445245 1424157771 /nfs/dbraw/zinc/15/77/71/1424157771.db2.gz KQZXYKUCGUPENX-ZCFIWIBFSA-N -1 0 179.183 0.102 10 0 ACAERM Cc1cccc(Cc2nnn[n-]2)n1 86136435 1424160203 /nfs/dbraw/zinc/16/02/03/1424160203.db2.gz HLHINWYKVSUWRA-UHFFFAOYSA-N -1 0 175.195 0.494 10 0 ACAERM CO[C@@H]1CCC[C@@H](c2nn[n-]n2)C1 69849472 1424163522 /nfs/dbraw/zinc/16/35/22/1424163522.db2.gz XEBIQKYWSQPZTP-RNFRBKRXSA-N -1 0 182.227 0.872 10 0 ACAERM CSC[C@@H]1CCCN1c1nnn[n-]1 693703563 1424166134 /nfs/dbraw/zinc/16/61/34/1424166134.db2.gz BOVZWIJUKFWUEH-LURJTMIESA-N -1 0 199.283 0.532 10 0 ACAERM O=C(N[C@@H]1CC=CCC1)c1nnn[n-]1 87445045 1424167593 /nfs/dbraw/zinc/16/75/93/1424167593.db2.gz MTQWMBGKQOETQQ-ZCFIWIBFSA-N -1 0 193.210 0.038 10 0 ACAERM CCO[C@@H](c1nn[n-]n1)C1CC1 131031185 1424170952 /nfs/dbraw/zinc/17/09/52/1424170952.db2.gz VHWXQRVWCMUVNO-ZCFIWIBFSA-N -1 0 168.200 0.687 10 0 ACAERM CO[C@@H]1CCC[C@H]1c1nn[n-]n1 307401008 1424172463 /nfs/dbraw/zinc/17/24/63/1424172463.db2.gz BOAWPJDZMWPRNL-PHDIDXHHSA-N -1 0 168.200 0.482 10 0 ACAERM COCC[C@@H](C)c1nn[n-]n1 95242373 1424173282 /nfs/dbraw/zinc/17/32/82/1424173282.db2.gz UKYHNEPJZVMHOV-RXMQYKEDSA-N -1 0 156.189 0.340 10 0 ACAERM C1C[C@H](CCc2nn[n-]n2)CO1 307542886 1424174345 /nfs/dbraw/zinc/17/43/45/1424174345.db2.gz QTUJWFKAJQGQBW-LURJTMIESA-N -1 0 168.200 0.169 10 0 ACAERM C[C@@H](Nc1nncs1)c1nnn[n-]1 69966509 1424180513 /nfs/dbraw/zinc/18/05/13/1424180513.db2.gz QPLPMOBULDHGLW-GSVOUGTGSA-N -1 0 197.227 0.224 10 0 ACAERM CO[C@H]1CCC[C@H]1Nc1nnn[n-]1 95297548 1424182084 /nfs/dbraw/zinc/18/20/84/1424182084.db2.gz RCEVZBQLSHAOOJ-RITPCOANSA-N -1 0 183.215 0.179 10 0 ACAERM O=Cc1ccccc1Oc1nnn[n-]1 84239717 1424182581 /nfs/dbraw/zinc/18/25/81/1424182581.db2.gz WZZQGUPURAKWAT-UHFFFAOYSA-N -1 0 190.162 0.805 10 0 ACAERM Cc1ncc(CNc2nnn[n-]2)s1 95334763 1424185482 /nfs/dbraw/zinc/18/54/82/1424185482.db2.gz RIQGKAMIBRCUSD-UHFFFAOYSA-N -1 0 196.239 0.577 10 0 ACAERM CC(C)CCOCCc1nn[n-]n1 49266738 1424188428 /nfs/dbraw/zinc/18/84/28/1424188428.db2.gz XJICHERNPBYLMK-UHFFFAOYSA-N -1 0 184.243 0.805 10 0 ACAERM C[C@H]1C[C@H](c2nn[n-]n2)C[C@@H](C)O1 724291988 1424191241 /nfs/dbraw/zinc/19/12/41/1424191241.db2.gz YPMUWLZPLHDWCN-KVSKUHBBSA-N -1 0 182.227 0.871 10 0 ACAERM C[C@H](NCc1ccoc1)c1nn[n-]n1 63047469 1424192611 /nfs/dbraw/zinc/19/26/11/1424192611.db2.gz MBMNKSLNFRDNCO-LURJTMIESA-N -1 0 193.210 0.644 10 0 ACAERM Cc1cc(C)nc(Cc2nnn[n-]2)n1 95211532 1424194546 /nfs/dbraw/zinc/19/45/46/1424194546.db2.gz KNYRHMBMSAKUMN-UHFFFAOYSA-N -1 0 190.210 0.197 10 0 ACAERM CCC(=O)N(C)[C@@H](C)c1nn[n-]n1 95269208 1424196545 /nfs/dbraw/zinc/19/65/45/1424196545.db2.gz FUPIGOALXXKAGA-YFKPBYRVSA-N -1 0 183.215 0.129 10 0 ACAERM c1ccc2c(c1)C[C@@H]2c1nnn[n-]1 83119990 1424197028 /nfs/dbraw/zinc/19/70/28/1424197028.db2.gz SMPRTWZETIPOFI-QMMMGPOBSA-N -1 0 172.191 0.888 10 0 ACAERM CCc1nccn1Cc1nn[n-]n1 95178229 1424198223 /nfs/dbraw/zinc/19/82/23/1424198223.db2.gz GJRPQVWKYIUJRQ-UHFFFAOYSA-N -1 0 178.199 0.007 10 0 ACAERM Cc1ncn(Cc2nn[n-]n2)c1C 95328866 1424199123 /nfs/dbraw/zinc/19/91/23/1424199123.db2.gz ZMYWMRMKKVUKSO-UHFFFAOYSA-N -1 0 178.199 0.061 10 0 ACAERM COc1ccccc1Nc1nnn[n-]1 95192419 1424200217 /nfs/dbraw/zinc/20/02/17/1424200217.db2.gz GLRAHCIAIJQTNJ-UHFFFAOYSA-N -1 0 191.194 0.952 10 0 ACAERM CC1(Cc2nn[n-]n2)CCC1 306203146 1424204792 /nfs/dbraw/zinc/20/47/92/1424204792.db2.gz ODYOZYGFPCWUGQ-UHFFFAOYSA-N -1 0 152.201 0.932 10 0 ACAERM CNc1ccccc1-c1nn[n-]n1 87503287 1424212655 /nfs/dbraw/zinc/21/26/55/1424212655.db2.gz OLYFYIGOHJVYJK-UHFFFAOYSA-N -1 0 175.195 0.908 10 0 ACAERM C[C@@H](Nc1nccs1)c1nnn[n-]1 44931449 1424212954 /nfs/dbraw/zinc/21/29/54/1424212954.db2.gz ZONDZNTUUCFKRB-SCSAIBSYSA-N -1 0 196.239 0.829 10 0 ACAERM CCC[C@H]1C[C@@H]1NC(=O)c1nnn[n-]1 233399099 1424214485 /nfs/dbraw/zinc/21/44/85/1424214485.db2.gz NWXSFLDVWCDAGV-WDSKDSINSA-N -1 0 195.226 0.118 10 0 ACAERM C[C@H](Nc1nnn[n-]1)c1ccccn1 95230454 1424226425 /nfs/dbraw/zinc/22/64/25/1424226425.db2.gz QFIOZEILPGUROF-LURJTMIESA-N -1 0 190.210 0.768 10 0 ACAERM CCC(CC)(OC)c1nn[n-]n1 159169854 1424232446 /nfs/dbraw/zinc/23/24/46/1424232446.db2.gz APOAXDCUNCRCQS-UHFFFAOYSA-N -1 0 170.216 0.861 10 0 ACAERM CCC1(C)CN(C(=O)c2nnn[n-]2)C1 307029577 1424234961 /nfs/dbraw/zinc/23/49/61/1424234961.db2.gz MLLZLDUWUWOIGY-UHFFFAOYSA-N -1 0 195.226 0.072 10 0 ACAERM C[C@@H](CC1CC1)Nc1nnn[n-]1 95224755 1424237982 /nfs/dbraw/zinc/23/79/82/1424237982.db2.gz LZUQVKNSUUELAA-YFKPBYRVSA-N -1 0 167.216 0.800 10 0 ACAERM Cc1oncc1CSc1nn[n-]n1 306450503 1424239662 /nfs/dbraw/zinc/23/96/62/1424239662.db2.gz CIFGGURXHGUGJA-UHFFFAOYSA-N -1 0 197.223 0.788 10 0 ACAERM N=C(Nc1nnn[n-]1)c1ccccc1 95238179 1424239835 /nfs/dbraw/zinc/23/98/35/1424239835.db2.gz WBHFVXWMMICZCD-UHFFFAOYSA-N -1 0 188.194 0.637 10 0 ACAERM Cc1ncc([C@H](N)c2nn[n-]n2)s1 306200348 1424240954 /nfs/dbraw/zinc/24/09/54/1424240954.db2.gz PCDQMBPFQREAOI-YFKPBYRVSA-N -1 0 196.239 0.013 10 0 ACAERM CCCN(CC(C)(C)O)c1nnn[n-]1 689905336 1424241621 /nfs/dbraw/zinc/24/16/21/1424241621.db2.gz XODSPBYZEKMUNC-UHFFFAOYSA-N -1 0 199.258 0.187 10 0 ACAERM C[C@@H](Nc1ncns1)c1nnn[n-]1 83654928 1424242261 /nfs/dbraw/zinc/24/22/61/1424242261.db2.gz MOJKSWSZAJDXSS-GSVOUGTGSA-N -1 0 197.227 0.224 10 0 ACAERM c1cc(CSc2nnn[n-]2)no1 307063155 1424244434 /nfs/dbraw/zinc/24/44/34/1424244434.db2.gz PLJCHQJNGBKFEG-UHFFFAOYSA-N -1 0 183.196 0.480 10 0 ACAERM C[C@@H](NC(=O)C1CCC1)c1nn[n-]n1 44344992 1424244672 /nfs/dbraw/zinc/24/46/72/1424244672.db2.gz YDHFKTHUOBQCGP-RXMQYKEDSA-N -1 0 195.226 0.177 10 0 ACAERM CCn1cc(CNc2nnn[n-]2)cn1 306515583 1424247366 /nfs/dbraw/zinc/24/73/66/1424247366.db2.gz WKMCBYZXNIKKOF-UHFFFAOYSA-N -1 0 193.214 0.028 10 0 ACAERM CCCSCc1nn[n-]n1 83486442 1424249930 /nfs/dbraw/zinc/24/99/30/1424249930.db2.gz FUEXQZBTYFZZTH-UHFFFAOYSA-N -1 0 158.230 0.843 10 0 ACAERM CCOCCCSc1nn[n-]n1 308139576 1424249967 /nfs/dbraw/zinc/24/99/67/1424249967.db2.gz GNHARFABBRPOIY-UHFFFAOYSA-N -1 0 188.256 0.718 10 0 ACAERM COc1cccc(-c2nn[n-]n2)c1N 95192230 1424253678 /nfs/dbraw/zinc/25/36/78/1424253678.db2.gz GELMBCWYMOGIIZ-UHFFFAOYSA-N -1 0 191.194 0.458 10 0 ACAERM C[C@@H]1C[C@@H]1CC(=O)Nc1nn[n-]n1 307420547 1424257666 /nfs/dbraw/zinc/25/76/66/1424257666.db2.gz MDDQOAIHBFRZJN-RFZPGFLSSA-N -1 0 181.199 0.184 10 0 ACAERM C[C@H]1CCC[C@H]1Nc1nnn[n-]1 95254682 1424258289 /nfs/dbraw/zinc/25/82/89/1424258289.db2.gz GNGBBAIIBODMGM-NTSWFWBYSA-N -1 0 167.216 0.800 10 0 ACAERM C[C@H](Nc1ccccn1)c1nn[n-]n1 44931294 1424260181 /nfs/dbraw/zinc/26/01/81/1424260181.db2.gz DHVYXNGCTYSOCX-LURJTMIESA-N -1 0 190.210 0.768 10 0 ACAERM C1C[C@@H](CSc2nn[n-]n2)CO1 306233918 1424261308 /nfs/dbraw/zinc/26/13/08/1424261308.db2.gz FYQYGQKJBFPMRB-RXMQYKEDSA-N -1 0 186.240 0.328 10 0 ACAERM Clc1cnccc1-c1nn[n-]n1 95251964 1424262036 /nfs/dbraw/zinc/26/20/36/1424262036.db2.gz LRNIIDULMWDPRS-UHFFFAOYSA-N -1 0 181.586 0.915 10 0 ACAERM Cc1ccc(-c2nn[n-]n2)cc1O 95213008 1424263730 /nfs/dbraw/zinc/26/37/30/1424263730.db2.gz YFJKBQOTNJDLEW-UHFFFAOYSA-N -1 0 176.179 0.881 10 0 ACAERM Cc1cc(-c2nn[n-]n2)no1 39112856 1424264518 /nfs/dbraw/zinc/26/45/18/1424264518.db2.gz WAUSRINIZKXDNU-UHFFFAOYSA-N -1 0 151.129 0.163 10 0 ACAERM Oc1ccc(Nc2nnn[n-]2)cc1 95146613 1424265786 /nfs/dbraw/zinc/26/57/86/1424265786.db2.gz SVFFZNVHKOMDDS-UHFFFAOYSA-N -1 0 177.167 0.649 10 0 ACAERM CC(C)[C@@H](C)CNC(=O)c1nnn[n-]1 87444716 1424266066 /nfs/dbraw/zinc/26/60/66/1424266066.db2.gz DIESUDPAQVICFW-LURJTMIESA-N -1 0 197.242 0.222 10 0 ACAERM Cc1cnc(CSc2nn[n-]n2)o1 306165155 1424269188 /nfs/dbraw/zinc/26/91/88/1424269188.db2.gz HKXINYNMPYJAOH-UHFFFAOYSA-N -1 0 197.223 0.788 10 0 ACAERM c1ccc(NCCc2nn[n-]n2)nc1 307522896 1424271826 /nfs/dbraw/zinc/27/18/26/1424271826.db2.gz CPMLPRUMVFYOGK-UHFFFAOYSA-N -1 0 190.210 0.249 10 0 ACAERM C1CC(Cc2nn[n-]n2)C1 83839571 1424272943 /nfs/dbraw/zinc/27/29/43/1424272943.db2.gz UHRLYRAQWRWGAK-UHFFFAOYSA-N -1 0 138.174 0.542 10 0 ACAERM Cc1cccnc1[N-]c1nn[nH]n1 95214348 1424273460 /nfs/dbraw/zinc/27/34/60/1424273460.db2.gz UCKNXSZEUSUVQQ-UHFFFAOYSA-N -1 0 176.183 0.647 10 0 ACAERM CCN(c1nnn[n-]1)[C@H]1CCCOC1 693732419 1424278686 /nfs/dbraw/zinc/27/86/86/1424278686.db2.gz FIDFPYBIOQQVSA-ZETCQYMHSA-N -1 0 197.242 0.205 10 0 ACAERM CCO[C@H](c1nn[n-]n1)C(C)C 131028597 1424280118 /nfs/dbraw/zinc/28/01/18/1424280118.db2.gz CHDQSOXXXVXWON-LURJTMIESA-N -1 0 170.216 0.933 10 0 ACAERM C[C@@H]1CCCCN1C(=O)c1nnn[n-]1 87441253 1424281085 /nfs/dbraw/zinc/28/10/85/1424281085.db2.gz DHFXKXRWRRPOJK-ZCFIWIBFSA-N -1 0 195.226 0.214 10 0 ACAERM CCCC(=O)N(C)CCc1nn[n-]n1 95286728 1424281930 /nfs/dbraw/zinc/28/19/30/1424281930.db2.gz HMFYEAABDAJRNQ-UHFFFAOYSA-N -1 0 197.242 0.001 10 0 ACAERM Cc1cnccc1CCc1nnn[n-]1 306580318 1424283233 /nfs/dbraw/zinc/28/32/33/1424283233.db2.gz OKCMUXFSITZYBO-UHFFFAOYSA-N -1 0 189.222 0.688 10 0 ACAERM c1cc(CNc2nnn[n-]2)co1 307402693 1424284535 /nfs/dbraw/zinc/28/45/35/1424284535.db2.gz IKNBIMVHSLEOSP-UHFFFAOYSA-N -1 0 165.156 0.405 10 0 ACAERM CCOCCSc1nn[n-]n1 307892844 1424284694 /nfs/dbraw/zinc/28/46/94/1424284694.db2.gz GECSZCFXJYCOCZ-UHFFFAOYSA-N -1 0 174.229 0.328 10 0 ACAERM Oc1ccc(-c2nnn[n-]2)c(F)c1 95219869 1424290182 /nfs/dbraw/zinc/29/01/82/1424290182.db2.gz OFVLRBJYDKMSHN-UHFFFAOYSA-N -1 0 180.142 0.711 10 0 ACAERM CN(CC(C)(C)C)C(=O)c1nnn[n-]1 87443666 1424290952 /nfs/dbraw/zinc/29/09/52/1424290952.db2.gz OGYHDCLKERIGOL-UHFFFAOYSA-N -1 0 197.242 0.318 10 0 ACAERM FCCCCCc1nn[n-]n1 95120415 1424291896 /nfs/dbraw/zinc/29/18/96/1424291896.db2.gz LHBRMYOKNTWXRP-UHFFFAOYSA-N -1 0 158.180 0.882 10 0 ACAERM CC[C@H](C)N(CC)C(=O)c1nnn[n-]1 87442067 1424294258 /nfs/dbraw/zinc/29/42/58/1424294258.db2.gz OHULRFXGQRPASG-LURJTMIESA-N -1 0 197.242 0.460 10 0 ACAERM CCOCSc1nn[n-]n1 306663116 1424299200 /nfs/dbraw/zinc/29/92/00/1424299200.db2.gz QKFWUHYNTAOCBW-UHFFFAOYSA-N -1 0 160.202 0.286 10 0 ACAERM CCc1cnccc1-c1nn[n-]n1 95178098 1424299575 /nfs/dbraw/zinc/29/95/75/1424299575.db2.gz LWZSPJWEYPFDQE-UHFFFAOYSA-N -1 0 175.195 0.824 10 0 ACAERM c1nocc1CSc1nnn[n-]1 307136004 1424301070 /nfs/dbraw/zinc/30/10/70/1424301070.db2.gz SNEDNMGJXGIZCJ-UHFFFAOYSA-N -1 0 183.196 0.480 10 0 ACAERM C[C@@H]1CC[C@@H](NC(=O)c2nnn[n-]2)C1 129854550 1424302941 /nfs/dbraw/zinc/30/29/41/1424302941.db2.gz RTVANOXLTBUEMQ-PHDIDXHHSA-N -1 0 195.226 0.118 10 0 ACAERM Cn1ccc(CNc2nnn[n-]2)c1 307465726 1424303809 /nfs/dbraw/zinc/30/38/09/1424303809.db2.gz AGAFTSLXGFHNPR-UHFFFAOYSA-N -1 0 178.199 0.150 10 0 ACAERM Fc1ncccc1-c1nn[n-]n1 95220061 1424305108 /nfs/dbraw/zinc/30/51/08/1424305108.db2.gz HNIFUOPFOOLVBV-UHFFFAOYSA-N -1 0 165.131 0.401 10 0 ACAERM COC[C@@H](C)Sc1nn[n-]n1 307735918 1424306645 /nfs/dbraw/zinc/30/66/45/1424306645.db2.gz YWZKWZROGUDUFI-SCSAIBSYSA-N -1 0 174.229 0.327 10 0 ACAERM CO[C@H]1CCC[C@H](c2nn[n-]n2)C1 69849470 1424306812 /nfs/dbraw/zinc/30/68/12/1424306812.db2.gz XEBIQKYWSQPZTP-BQBZGAKWSA-N -1 0 182.227 0.872 10 0 ACAERM COCCCSc1nn[n-]n1 307902105 1424307865 /nfs/dbraw/zinc/30/78/65/1424307865.db2.gz OAPLBEXZNZVVGA-UHFFFAOYSA-N -1 0 174.229 0.328 10 0 ACAERM C1CC[C@@H](Cc2nn[n-]n2)OC1 36231255 1424311989 /nfs/dbraw/zinc/31/19/89/1424311989.db2.gz YRIRZDZHBBPFAF-LURJTMIESA-N -1 0 168.200 0.311 10 0 ACAERM CC[C@@H](C)C(=O)N[C@@H](C)c1nn[n-]n1 44342917 1424314874 /nfs/dbraw/zinc/31/48/74/1424314874.db2.gz RPNYJNVBJAYJQQ-RITPCOANSA-N -1 0 197.242 0.423 10 0 ACAERM CCOC(=O)NC[C@@H](C)c1nn[n-]n1 95281527 1424316027 /nfs/dbraw/zinc/31/60/27/1424316027.db2.gz PWURWYXIIUFEDC-RXMQYKEDSA-N -1 0 199.214 0.049 10 0 ACAERM CC(C)CC(=O)N(C)Cc1nn[n-]n1 95206491 1424317312 /nfs/dbraw/zinc/31/73/12/1424317312.db2.gz LIAZJMSSAAVTJA-UHFFFAOYSA-N -1 0 197.242 0.204 10 0 ACAERM Fc1cccc(CNc2nnn[n-]2)c1 83341893 1424318501 /nfs/dbraw/zinc/31/85/01/1424318501.db2.gz UKEDKYQHINLYLS-UHFFFAOYSA-N -1 0 193.185 0.951 10 0 ACAERM Nc1ccc(Sc2nnn[n-]2)cc1 95234443 1424321371 /nfs/dbraw/zinc/32/13/71/1424321371.db2.gz BBIJRQOJEFEJBF-UHFFFAOYSA-N -1 0 193.235 0.933 10 0 ACAERM CNc1cccc(-c2nn[n-]n2)c1 61953813 1424321527 /nfs/dbraw/zinc/32/15/27/1424321527.db2.gz BERYTKNPBOEXFT-UHFFFAOYSA-N -1 0 175.195 0.908 10 0 ACAERM CCOC(=O)N[C@@H](C)c1nn[n-]n1 44929881 1424326516 /nfs/dbraw/zinc/32/65/16/1424326516.db2.gz KEAIXXYRZUWQQG-BYPYZUCNSA-N -1 0 185.187 0.007 10 0 ACAERM C[C@]1(c2nn[n-]n2)CCCS1 307017793 1424330089 /nfs/dbraw/zinc/33/00/89/1424330089.db2.gz WKWOBNOFJAUETR-ZCFIWIBFSA-N -1 0 170.241 0.942 10 0 ACAERM CC1(CNC(=O)c2nnn[n-]2)CCC1 232842204 1424331544 /nfs/dbraw/zinc/33/15/44/1424331544.db2.gz WJKYDXAVJOGRNC-UHFFFAOYSA-N -1 0 195.226 0.120 10 0 ACAERM CCOC(=O)NC[C@H](C)c1nn[n-]n1 95281528 1424332081 /nfs/dbraw/zinc/33/20/81/1424332081.db2.gz PWURWYXIIUFEDC-YFKPBYRVSA-N -1 0 199.214 0.049 10 0 ACAERM Cc1c(N)cc(-c2nn[n-]n2)cc1F 95194230 1424333271 /nfs/dbraw/zinc/33/32/71/1424333271.db2.gz NIZYMJUAVBIHAL-UHFFFAOYSA-N -1 0 193.185 0.896 10 0 ACAERM CC[C@H](C)[C@@H](C)NC(=O)c1nnn[n-]1 87443321 1424336068 /nfs/dbraw/zinc/33/60/68/1424336068.db2.gz TVWAWRLPKBMYSK-NTSWFWBYSA-N -1 0 197.242 0.364 10 0 ACAERM CC(=O)N1CCCC[C@@H]1c1nn[n-]n1 95130959 1424336396 /nfs/dbraw/zinc/33/63/96/1424336396.db2.gz PBFXIOHWEHTXQP-SSDOTTSWSA-N -1 0 195.226 0.273 10 0 ACAERM Cc1occc1CNCc1nn[n-]n1 320898828 1424338442 /nfs/dbraw/zinc/33/84/42/1424338442.db2.gz ILFAWCCNUBERHD-UHFFFAOYSA-N -1 0 193.210 0.391 10 0 ACAERM C1CC(Cc2nn[n-]n2)CCO1 52173449 1424338811 /nfs/dbraw/zinc/33/88/11/1424338811.db2.gz BFLRCTCTABKCCE-UHFFFAOYSA-N -1 0 168.200 0.169 10 0 ACAERM COC(=S)SCc1nn[n-]n1 307733541 1424339489 /nfs/dbraw/zinc/33/94/89/1424339489.db2.gz SBHDWQIVOBGCGJ-UHFFFAOYSA-N -1 0 190.253 0.364 10 0 ACAERM C[C@H]1C[C@@H]1c1nn[n-]n1 83804884 1424343765 /nfs/dbraw/zinc/34/37/65/1424343765.db2.gz GESNTDGYUBXINV-IMJSIDKUSA-N -1 0 124.147 0.323 10 0 ACAERM C[C@H](NC(=O)[C@@H]1C[C@@H]1C)c1nn[n-]n1 44345116 1424346824 /nfs/dbraw/zinc/34/68/24/1424346824.db2.gz NUAWNVHXNSZMBC-HCWXCVPCSA-N -1 0 195.226 0.033 10 0 ACAERM CCC(C)(C)CNC(=O)c1nnn[n-]1 232854984 1424350976 /nfs/dbraw/zinc/35/09/76/1424350976.db2.gz NHTXFSXUFIVJLB-UHFFFAOYSA-N -1 0 197.242 0.366 10 0 ACAERM c1ccn(CCc2nnn[n-]2)c1 95251234 1424351368 /nfs/dbraw/zinc/35/13/68/1424351368.db2.gz OYKLNOWSAFZWDZ-UHFFFAOYSA-N -1 0 163.184 0.244 10 0 ACAERM O=C(Nc1ccccc1)c1nnn[n-]1 39219339 1424352923 /nfs/dbraw/zinc/35/29/23/1424352923.db2.gz RLKPJTQKNVERIB-UHFFFAOYSA-N -1 0 189.178 0.452 10 0 ACAERM CO[C@@H]1CC[C@H]1[NH2+][C@H](C)c1nnn[n-]1 724150072 1424357146 /nfs/dbraw/zinc/35/71/46/1424357146.db2.gz VAPDOGVNPYPHLE-FSDSQADBSA-N -1 0 197.242 0.028 10 0 ACAERM Cc1ccoc1-c1nn[n-]n1 95344841 1424359689 /nfs/dbraw/zinc/35/96/89/1424359689.db2.gz RYFUISLMVUKALK-UHFFFAOYSA-N -1 0 150.141 0.768 10 0 ACAERM CCCOCCc1nn[n-]n1 95171599 1424362044 /nfs/dbraw/zinc/36/20/44/1424362044.db2.gz GJWJMEFLBQZBMK-UHFFFAOYSA-N -1 0 156.189 0.169 10 0 ACAERM CC(C)COC(=O)c1nnn[n-]1 39058848 1424362074 /nfs/dbraw/zinc/36/20/74/1424362074.db2.gz FQGBHBAINQCVQO-UHFFFAOYSA-N -1 0 170.172 0.013 10 0 ACAERM c1coc(CCc2nnn[n-]2)c1 41167828 1424364107 /nfs/dbraw/zinc/36/41/07/1424364107.db2.gz SLUNIHSRLZSTCB-UHFFFAOYSA-N -1 0 164.168 0.578 10 0 ACAERM COc1ccc(Cc2nnn[n-]2)cn1 87115934 1424367041 /nfs/dbraw/zinc/36/70/41/1424367041.db2.gz DGKGJDCTIWLIRF-UHFFFAOYSA-N -1 0 191.194 0.194 10 0 ACAERM C1CC1C(Nc1nnn[n-]1)C1CC1 95120611 1424367789 /nfs/dbraw/zinc/36/77/89/1424367789.db2.gz AFPFRNSGMJTCIM-UHFFFAOYSA-N -1 0 179.227 0.800 10 0 ACAERM Cc1ccc(Cc2nnn[n-]2)cn1 95213060 1424368067 /nfs/dbraw/zinc/36/80/67/1424368067.db2.gz XOKJRVWLDACSKF-UHFFFAOYSA-N -1 0 175.195 0.494 10 0 ACAERM CCC[C@@H]1C[C@H]1NC(=O)c1nnn[n-]1 233305169 1424369101 /nfs/dbraw/zinc/36/91/01/1424369101.db2.gz NWXSFLDVWCDAGV-PHDIDXHHSA-N -1 0 195.226 0.118 10 0 ACAERM CCCNc1nnn[n-]1 83339436 1424371034 /nfs/dbraw/zinc/37/10/34/1424371034.db2.gz ILWQGCKFBKOBRV-UHFFFAOYSA-N -1 0 127.151 0.022 10 0 ACAERM C[C@@H](Cc1ccco1)Nc1nnn[n-]1 95229494 1424373284 /nfs/dbraw/zinc/37/32/84/1424373284.db2.gz VGHCHYGBEKDRAT-LURJTMIESA-N -1 0 193.210 0.836 10 0 ACAERM CC(C)(C)OCc1nn[n-]n1 95204912 1424373313 /nfs/dbraw/zinc/37/33/13/1424373313.db2.gz GVGICDRZTXQWGF-UHFFFAOYSA-N -1 0 156.189 0.515 10 0 ACAERM Clc1cncc(Cc2nnn[n-]2)c1 95217678 1424373943 /nfs/dbraw/zinc/37/39/43/1424373943.db2.gz MZLLXHJTPFCRES-UHFFFAOYSA-N -1 0 195.613 0.839 10 0 ACAERM CCOC(=O)N(C)[C@@H](C)c1nn[n-]n1 95302624 1424377940 /nfs/dbraw/zinc/37/79/40/1424377940.db2.gz ZRZKHVIOTWJIKM-YFKPBYRVSA-N -1 0 199.214 0.349 10 0 ACAERM CC(C)OC(C)(C)c1nn[n-]n1 307148687 1424378509 /nfs/dbraw/zinc/37/85/09/1424378509.db2.gz QLGKYHXLZBSVDT-UHFFFAOYSA-N -1 0 170.216 0.860 10 0 ACAERM C1C[C@H]2CCCN(c3nnn[n-]3)[C@H]2C1 693691827 1424378965 /nfs/dbraw/zinc/37/89/65/1424378965.db2.gz KYLZZPLKSGZQIS-YUMQZZPRSA-N -1 0 193.254 0.969 10 0 ACAERM C[C@@H](NCc1nn[n-]n1)c1ccoc1 87290101 1424380747 /nfs/dbraw/zinc/38/07/47/1424380747.db2.gz YKRKQHNRYORVKG-ZCFIWIBFSA-N -1 0 193.210 0.644 10 0 ACAERM C[C@H](Nc1ncccn1)c1nnn[n-]1 44931442 1424381605 /nfs/dbraw/zinc/38/16/05/1424381605.db2.gz QIBSNALYJFNBJJ-YFKPBYRVSA-N -1 0 191.198 0.163 10 0 ACAERM CN(Cc1nn[n-]n1)C(=O)C(C)(C)C 95204393 1424384029 /nfs/dbraw/zinc/38/40/29/1424384029.db2.gz MKZDHDIQKUDXQH-UHFFFAOYSA-N -1 0 197.242 0.204 10 0 ACAERM c1cn(CCSc2nn[n-]n2)cn1 308344353 1424384525 /nfs/dbraw/zinc/38/45/25/1424384525.db2.gz UDHNGKAGOOMPFY-UHFFFAOYSA-N -1 0 196.239 0.189 10 0 ACAERM FCCCCc1nn[n-]n1 306761792 1424384635 /nfs/dbraw/zinc/38/46/35/1424384635.db2.gz CXFDMNCKQGTEJC-UHFFFAOYSA-N -1 0 144.153 0.492 10 0 ACAERM C1CC[C@H](c2nn[n-]n2)OC1 95125299 1424385614 /nfs/dbraw/zinc/38/56/14/1424385614.db2.gz JUYKNVXCLIAVNV-RXMQYKEDSA-N -1 0 154.173 0.441 10 0 ACAERM c1cncc(CCc2nnn[n-]2)c1 41199047 1424385805 /nfs/dbraw/zinc/38/58/05/1424385805.db2.gz RGDVEJFFWBAXFM-UHFFFAOYSA-N -1 0 175.195 0.380 10 0 ACAERM c1cnc(Sc2nnn[n-]2)nc1 95251893 1424386258 /nfs/dbraw/zinc/38/62/58/1424386258.db2.gz KLASRHGCSOSTIL-UHFFFAOYSA-N -1 0 180.196 0.141 10 0 ACAERM Cc1cc(-c2nn[n-]n2)ccn1 95211068 1424387101 /nfs/dbraw/zinc/38/71/01/1424387101.db2.gz WCIZPLKBJIGDDL-UHFFFAOYSA-N -1 0 161.168 0.570 10 0 ACAERM COC1(c2nn[n-]n2)CCC1 131031654 1424388657 /nfs/dbraw/zinc/38/86/57/1424388657.db2.gz ZTWNCDCCDVHAPU-UHFFFAOYSA-N -1 0 154.173 0.225 10 0 ACAERM Oc1cccc(Cc2nnn[n-]2)c1 87178432 1424392178 /nfs/dbraw/zinc/39/21/78/1424392178.db2.gz LJEYAYNVWABWJR-UHFFFAOYSA-N -1 0 176.179 0.496 10 0 ACAERM CC1CCN(C(=O)c2nnn[n-]2)CC1 87441245 1424392259 /nfs/dbraw/zinc/39/22/59/1424392259.db2.gz SODFEOCXLNNKRK-UHFFFAOYSA-N -1 0 195.226 0.072 10 0 ACAERM Cc1nonc1CSc1nn[n-]n1 306345516 1424393121 /nfs/dbraw/zinc/39/31/21/1424393121.db2.gz DSGPGFJDLDVQCZ-UHFFFAOYSA-N -1 0 198.211 0.183 10 0 ACAERM C[C@H]1CCC[C@@H]1NC(=O)c1nnn[n-]1 87444202 1424394363 /nfs/dbraw/zinc/39/43/63/1424394363.db2.gz MXULSRWNXWFHKQ-WDSKDSINSA-N -1 0 195.226 0.118 10 0 ACAERM CCCC(=O)N(CC)Cc1nn[n-]n1 95286730 1424397546 /nfs/dbraw/zinc/39/75/46/1424397546.db2.gz XQVWXKZNMJWZSL-UHFFFAOYSA-N -1 0 197.242 0.348 10 0 ACAERM Oc1ccc(-c2nnn[n-]2)cc1F 95219092 1424397806 /nfs/dbraw/zinc/39/78/06/1424397806.db2.gz PDGBIBGRGBNPEP-UHFFFAOYSA-N -1 0 180.142 0.711 10 0 ACAERM Clc1cnn(CCc2nn[n-]n2)c1 95217517 1424412639 /nfs/dbraw/zinc/41/26/39/1424412639.db2.gz WUXNQMXOLLVHRV-UHFFFAOYSA-N -1 0 198.617 0.292 10 0 ACAERM O=C(CCC(F)F)Nc1nn[n-]n1 306408962 1424415177 /nfs/dbraw/zinc/41/51/77/1424415177.db2.gz IJIVWNGUANCFNB-UHFFFAOYSA-N -1 0 191.141 0.184 10 0 ACAERM Cc1nc([C@H](N)c2nn[n-]n2)cs1 126763856 1424415734 /nfs/dbraw/zinc/41/57/34/1424415734.db2.gz HHGGAAKNYWDLAY-YFKPBYRVSA-N -1 0 196.239 0.013 10 0 ACAERM CCN(C(=O)c1nnn[n-]1)C(C)C 87442050 1424421429 /nfs/dbraw/zinc/42/14/29/1424421429.db2.gz BLDKVGFKXSXHNT-UHFFFAOYSA-N -1 0 183.215 0.070 10 0 ACAERM Cn1cncc1CSc1nn[n-]n1 306253499 1424423084 /nfs/dbraw/zinc/42/30/84/1424423084.db2.gz NDFSFVCIJREMCW-UHFFFAOYSA-N -1 0 196.239 0.226 10 0 ACAERM Fc1cccnc1NCc1nnn[n-]1 54700875 1424423643 /nfs/dbraw/zinc/42/36/43/1424423643.db2.gz GYTKPHPWDUMKKA-UHFFFAOYSA-N -1 0 194.173 0.346 10 0 ACAERM C[C@H](NCc1cnco1)c1nn[n-]n1 84414782 1424427050 /nfs/dbraw/zinc/42/70/50/1424427050.db2.gz QXZZKBNRUGXOGH-YFKPBYRVSA-N -1 0 194.198 0.039 10 0 ACAERM CC[C@@H](NC(=O)OC)c1nn[n-]n1 95271474 1424429144 /nfs/dbraw/zinc/42/91/44/1424429144.db2.gz UHXJILFMZCVVQG-SCSAIBSYSA-N -1 0 185.187 0.007 10 0 ACAERM CC(C)(C)CNc1nnn[n-]1 95196530 1424431987 /nfs/dbraw/zinc/43/19/87/1424431987.db2.gz BVMJNOMQZNFJGY-UHFFFAOYSA-N -1 0 155.205 0.658 10 0 ACAERM CCN(Cc1nn[n-]n1)C(=O)C(C)C 95291133 1424432189 /nfs/dbraw/zinc/43/21/89/1424432189.db2.gz XSRQDFBHRWMEGE-UHFFFAOYSA-N -1 0 197.242 0.204 10 0 ACAERM Cc1cc(CNc2nnn[n-]2)no1 95321169 1424434072 /nfs/dbraw/zinc/43/40/72/1424434072.db2.gz LFZQXIDVCAQHJL-UHFFFAOYSA-N -1 0 180.171 0.108 10 0 ACAERM Cc1cc(C)nc(Cc2nnn[n-]2)c1 95331330 1424434911 /nfs/dbraw/zinc/43/49/11/1424434911.db2.gz WZNAQSXDVXHJME-UHFFFAOYSA-N -1 0 189.222 0.802 10 0 ACAERM COCCc1ccc(C(=O)[O-])nc1 1249939238 765390416 /nfs/dbraw/zinc/39/04/16/765390416.db2.gz UGCXTQYYWLZKEK-UHFFFAOYSA-N -1 0 181.191 0.969 10 0 ACAERM COc1ccc(N)c(-c2nn[n-]n2)c1 95191401 1424440058 /nfs/dbraw/zinc/44/00/58/1424440058.db2.gz LIULOTMLSMPMOX-UHFFFAOYSA-N -1 0 191.194 0.458 10 0 ACAERM C[C@H](Nc1nncs1)c1nnn[n-]1 69966506 1424440078 /nfs/dbraw/zinc/44/00/78/1424440078.db2.gz QPLPMOBULDHGLW-VKHMYHEASA-N -1 0 197.227 0.224 10 0 ACAERM COCCc1cncc(C(=O)[O-])c1 1249939346 765391180 /nfs/dbraw/zinc/39/11/80/765391180.db2.gz XJHVSZBLRRBGPC-UHFFFAOYSA-N -1 0 181.191 0.969 10 0 ACAERM C[C@H](Nc1nnn[n-]1)C1=CCNS1 725603227 1424442216 /nfs/dbraw/zinc/44/22/16/1424442216.db2.gz VCLFAGVEJBOMDP-BYPYZUCNSA-N -1 0 197.247 0.150 10 0 ACAERM CC(=O)N[C@H](c1nn[n-]n1)C(C)C 95197865 1424443115 /nfs/dbraw/zinc/44/31/15/1424443115.db2.gz GNWIRQFAPJKZOZ-LURJTMIESA-N -1 0 183.215 0.033 10 0 ACAERM CC1(c2nn[n-]n2)CC1 87548195 1424444745 /nfs/dbraw/zinc/44/47/45/1424444745.db2.gz OZDRWRLIFUZSAY-UHFFFAOYSA-N -1 0 124.147 0.251 10 0 ACAERM CC(C)N(CC(C)(C)O)c1nnn[n-]1 689903482 1424446763 /nfs/dbraw/zinc/44/67/63/1424446763.db2.gz LIRDPUQVIOJSDZ-UHFFFAOYSA-N -1 0 199.258 0.185 10 0 ACAERM FC(F)(F)CCc1nn[n-]n1 70914227 1424452531 /nfs/dbraw/zinc/45/25/31/1424452531.db2.gz LUYCMAMYMDUOPK-UHFFFAOYSA-N -1 0 166.106 0.695 10 0 ACAERM C1C[C@H]2O[C@@H]1C[C@@H]2c1nn[n-]n1 226883626 1424453277 /nfs/dbraw/zinc/45/32/77/1424453277.db2.gz RLGCVBRBLCHBSY-HCWXCVPCSA-N -1 0 166.184 0.235 10 0 ACAERM O=C(Nc1ccsc1)c1nnn[n-]1 87445183 1424455507 /nfs/dbraw/zinc/45/55/07/1424455507.db2.gz QVLBCYOKXHZXKD-UHFFFAOYSA-N -1 0 195.207 0.514 10 0 ACAERM O=C(NCC1CCCC1)c1nnn[n-]1 87441046 1424456427 /nfs/dbraw/zinc/45/64/27/1424456427.db2.gz YEOCWUYJFURMPK-UHFFFAOYSA-N -1 0 195.226 0.120 10 0 ACAERM Cc1csc(CNc2nnn[n-]2)n1 95334167 1424457264 /nfs/dbraw/zinc/45/72/64/1424457264.db2.gz XVODPXMQGLJMNB-UHFFFAOYSA-N -1 0 196.239 0.577 10 0 ACAERM CC(C)COCCc1nn[n-]n1 95150092 1424458617 /nfs/dbraw/zinc/45/86/17/1424458617.db2.gz YNMATUZZDRHLHF-UHFFFAOYSA-N -1 0 170.216 0.415 10 0 ACAERM CC(C)(C)OC(=O)Nc1nn[n-]n1 75290435 1424460461 /nfs/dbraw/zinc/46/04/61/1424460461.db2.gz UPPDSBJIZAACFJ-UHFFFAOYSA-N -1 0 185.187 0.547 10 0 ACAERM Cc1cnc(Sc2nnn[n-]2)nc1 306315452 1424460556 /nfs/dbraw/zinc/46/05/56/1424460556.db2.gz PLTGHZCLDBFPFM-UHFFFAOYSA-N -1 0 194.223 0.449 10 0 ACAERM C1CO[C@H](CSc2nn[n-]n2)C1 306265002 1424461485 /nfs/dbraw/zinc/46/14/85/1424461485.db2.gz FYSSDXWIKPEJAY-YFKPBYRVSA-N -1 0 186.240 0.471 10 0 ACAERM CCN(CC)C(=O)Nc1nn[n-]n1 238228415 1424463882 /nfs/dbraw/zinc/46/38/82/1424463882.db2.gz LSWUMAVGPAYMSY-UHFFFAOYSA-N -1 0 184.203 0.073 10 0 ACAERM C1CCC(CNc2nnn[n-]2)C1 95122999 1424464177 /nfs/dbraw/zinc/46/41/77/1424464177.db2.gz KXNRUBUYIMIKFL-UHFFFAOYSA-N -1 0 167.216 0.802 10 0 ACAERM Fc1cncc(CNc2nnn[n-]2)c1 306647558 1424464675 /nfs/dbraw/zinc/46/46/75/1424464675.db2.gz DJTYLYRZKVHMEH-UHFFFAOYSA-N -1 0 194.173 0.346 10 0 ACAERM CC(C)C[C@H](CO)Nc1nnn[n-]1 95199018 1424465950 /nfs/dbraw/zinc/46/59/50/1424465950.db2.gz AWHGYAJULXSDNZ-ZCFIWIBFSA-N -1 0 185.231 0.019 10 0 ACAERM CC(C)C(=O)N[C@@H](C)c1nn[n-]n1 44344872 1424467378 /nfs/dbraw/zinc/46/73/78/1424467378.db2.gz CEUBJMLNALBLAW-YFKPBYRVSA-N -1 0 183.215 0.033 10 0 ACAERM O[C@@H](c1ccccc1)c1nnn[n-]1 38251332 1424473932 /nfs/dbraw/zinc/47/39/32/1424473932.db2.gz OBVHFQIZXMKNAE-ZETCQYMHSA-N -1 0 176.179 0.281 10 0 ACAERM C[C@H]1CCCCN1c1nnn[n-]1 95160515 1424474411 /nfs/dbraw/zinc/47/44/11/1424474411.db2.gz QCZMVNODUJQYQN-LURJTMIESA-N -1 0 167.216 0.579 10 0 ACAERM COCCCCNc1nnn[n-]1 95297953 1424479355 /nfs/dbraw/zinc/47/93/55/1424479355.db2.gz NAKDCBICXBEQJP-UHFFFAOYSA-N -1 0 171.204 0.038 10 0 ACAERM c1n[nH]cc1CSc1nnn[n-]1 306441646 1424479856 /nfs/dbraw/zinc/47/98/56/1424479856.db2.gz JMQRYTDQBQLZTI-UHFFFAOYSA-N -1 0 182.212 0.215 10 0 ACAERM c1ncc(Cc2nnn[n-]2)s1 95150103 1424480008 /nfs/dbraw/zinc/48/00/08/1424480008.db2.gz OYBNYASTWKSWDV-UHFFFAOYSA-N -1 0 167.197 0.247 10 0 ACAERM Cn1nccc1CSc1nnn[n-]1 307624582 1424480070 /nfs/dbraw/zinc/48/00/70/1424480070.db2.gz RSKXPWTZOCCKKY-UHFFFAOYSA-N -1 0 196.239 0.226 10 0 ACAERM Cc1cc(Sc2nnn[n-]2)ncn1 307233063 1424480135 /nfs/dbraw/zinc/48/01/35/1424480135.db2.gz LXHGHYPVUZRPND-UHFFFAOYSA-N -1 0 194.223 0.449 10 0 ACAERM C[C@@H]1CCC[C@H]1Nc1nnn[n-]1 95254681 1424480428 /nfs/dbraw/zinc/48/04/28/1424480428.db2.gz GNGBBAIIBODMGM-PHDIDXHHSA-N -1 0 167.216 0.800 10 0 ACAERM C1CO[C@H](CCCc2nn[n-]n2)C1 83527446 1424483728 /nfs/dbraw/zinc/48/37/28/1424483728.db2.gz DTBDYZASYUMHBQ-SSDOTTSWSA-N -1 0 182.227 0.701 10 0 ACAERM c1cc(Cc2nnn[n-]2)ccn1 20077634 1424484387 /nfs/dbraw/zinc/48/43/87/1424484387.db2.gz XJKPOOIVPJBGCP-UHFFFAOYSA-N -1 0 161.168 0.186 10 0 ACAERM CC(C)COC(=O)NCc1nn[n-]n1 44929936 1424484659 /nfs/dbraw/zinc/48/46/59/1424484659.db2.gz KEEKQQPQVYODPV-UHFFFAOYSA-N -1 0 199.214 0.082 10 0 ACAERM C[C@@H]1C[C@@H]1Nc1nnn[n-]1 95252952 1424484746 /nfs/dbraw/zinc/48/47/46/1424484746.db2.gz FGUUJDZNYHHFHR-DMTCNVIQSA-N -1 0 139.162 0.020 10 0 ACAERM CO[C@H](C)CSc1nn[n-]n1 307698151 1424486190 /nfs/dbraw/zinc/48/61/90/1424486190.db2.gz HNJLTXYVOOBYDU-SCSAIBSYSA-N -1 0 174.229 0.327 10 0 ACAERM CC(C)C[C@H](C)NC(=O)c1nnn[n-]1 87441055 1424486574 /nfs/dbraw/zinc/48/65/74/1424486574.db2.gz PITRNPIHAYOBBU-LURJTMIESA-N -1 0 197.242 0.364 10 0 ACAERM CC1CCN(c2nnn[n-]2)CC1 95160708 1424487082 /nfs/dbraw/zinc/48/70/82/1424487082.db2.gz RLMVYCNWUZBVHU-UHFFFAOYSA-N -1 0 167.216 0.436 10 0 ACAERM C=Cc1cncc(-c2nn[n-]n2)c1 238138947 1424490597 /nfs/dbraw/zinc/49/05/97/1424490597.db2.gz LBBOLDCFGYHNQK-UHFFFAOYSA-N -1 0 173.179 0.905 10 0 ACAERM Cn1cc(CSc2nnn[n-]2)cn1 307105194 1424492343 /nfs/dbraw/zinc/49/23/43/1424492343.db2.gz CSDHFYHLTRARRQ-UHFFFAOYSA-N -1 0 196.239 0.226 10 0 ACAERM CC(C)CC(=O)N[C@H](C)c1nn[n-]n1 44924758 1424493409 /nfs/dbraw/zinc/49/34/09/1424493409.db2.gz WVQUXYGZQBTMLT-ZCFIWIBFSA-N -1 0 197.242 0.423 10 0 ACAERM CCO[C@@H](c1nn[n-]n1)C(C)C 131028426 1424495006 /nfs/dbraw/zinc/49/50/06/1424495006.db2.gz CHDQSOXXXVXWON-ZCFIWIBFSA-N -1 0 170.216 0.933 10 0 ACAERM C1CC1CNc1nnn[n-]1 95120746 1424497862 /nfs/dbraw/zinc/49/78/62/1424497862.db2.gz DEIAYQFKHFCKAT-UHFFFAOYSA-N -1 0 139.162 0.022 10 0 ACAERM FC1(F)C[C@H]1CCc1nn[n-]n1 691168411 1424501938 /nfs/dbraw/zinc/50/19/38/1424501938.db2.gz TZDAVBDKGTULDD-SCSAIBSYSA-N -1 0 174.154 0.788 10 0 ACAERM CC[C@H](C)C(=O)N(C)Cc1nn[n-]n1 95274231 1424503150 /nfs/dbraw/zinc/50/31/50/1424503150.db2.gz UUMKZHAIGYKVEC-LURJTMIESA-N -1 0 197.242 0.204 10 0 ACAERM CC[C@@H](NC(=O)c1nnn[n-]1)C1CC1 324174549 1424504748 /nfs/dbraw/zinc/50/47/48/1424504748.db2.gz OXNDXHQHRJKEQV-ZCFIWIBFSA-N -1 0 195.226 0.118 10 0 ACAERM CNc1ccc(-c2nnn[n-]2)cc1 42191877 1424505406 /nfs/dbraw/zinc/50/54/06/1424505406.db2.gz UYOHOIMQBWTNLS-UHFFFAOYSA-N -1 0 175.195 0.908 10 0 ACAERM C1CCC(OCCc2nn[n-]n2)C1 95126048 1424505677 /nfs/dbraw/zinc/50/56/77/1424505677.db2.gz MOVIVKWHTSWUTK-UHFFFAOYSA-N -1 0 182.227 0.701 10 0 ACAERM C[C@H](Cn1cccc1)c1nnn[n-]1 307015609 1424506353 /nfs/dbraw/zinc/50/63/53/1424506353.db2.gz OCBDWURGTKYHNR-SSDOTTSWSA-N -1 0 177.211 0.805 10 0 ACAERM c1cnn(CCSc2nnn[n-]2)c1 308350568 1424509214 /nfs/dbraw/zinc/50/92/14/1424509214.db2.gz YBTAAYNJASMLIQ-UHFFFAOYSA-N -1 0 196.239 0.189 10 0 ACAERM c1csc(NCCc2nnn[n-]2)n1 306452963 1424513478 /nfs/dbraw/zinc/51/34/78/1424513478.db2.gz HSMYJXLEIAUWHG-UHFFFAOYSA-N -1 0 196.239 0.311 10 0 ACAERM C[C@@H]1C[C@@H]1c1nn[n-]n1 83804883 1424517771 /nfs/dbraw/zinc/51/77/71/1424517771.db2.gz GESNTDGYUBXINV-DMTCNVIQSA-N -1 0 124.147 0.323 10 0 ACAERM C1C[C@H](c2nn[n-]n2)CS1 95127225 1424518650 /nfs/dbraw/zinc/51/86/50/1424518650.db2.gz BKCYETNPDDNQIF-BYPYZUCNSA-N -1 0 156.214 0.420 10 0 ACAERM CC(C)=C(F)C(=O)Nc1nn[n-]n1 307749165 1424520666 /nfs/dbraw/zinc/52/06/66/1424520666.db2.gz FNEGPRHSBDQTJJ-UHFFFAOYSA-N -1 0 185.162 0.402 10 0 ACAERM CCCC(=O)N[C@@H](C)c1nn[n-]n1 44345330 1424521044 /nfs/dbraw/zinc/52/10/44/1424521044.db2.gz NWLHDGPXAHNHDE-YFKPBYRVSA-N -1 0 183.215 0.177 10 0 ACAERM CC[C@H](C)Nc1nnn[n-]1 95274921 1424524542 /nfs/dbraw/zinc/52/45/42/1424524542.db2.gz BTMUZEJVPXEZAH-BYPYZUCNSA-N -1 0 141.178 0.410 10 0 ACAERM CSCSc1nn[n-]n1 307378529 1424525901 /nfs/dbraw/zinc/52/59/01/1424525901.db2.gz XYDOJXWNJXLBEF-UHFFFAOYSA-N -1 0 162.243 0.612 10 0 ACAERM Fc1cnccc1-c1nn[n-]n1 95251965 1424527298 /nfs/dbraw/zinc/52/72/98/1424527298.db2.gz KPBXADORMOTPQA-UHFFFAOYSA-N -1 0 165.131 0.401 10 0 ACAERM c1cc(CNCc2nn[n-]n2)co1 63047471 1424530450 /nfs/dbraw/zinc/53/04/50/1424530450.db2.gz YEUFASLHHOCSLI-UHFFFAOYSA-N -1 0 179.183 0.083 10 0 ACAERM CCC(=O)N1CCC[C@H]1c1nn[n-]n1 95256994 1424530951 /nfs/dbraw/zinc/53/09/51/1424530951.db2.gz FLJFLIYNADVHNS-LURJTMIESA-N -1 0 195.226 0.273 10 0 ACAERM CC[C@@H](C)N(C)C(=O)c1nnn[n-]1 87442023 1424533382 /nfs/dbraw/zinc/53/33/82/1424533382.db2.gz MYTAVZYYBVOAES-RXMQYKEDSA-N -1 0 183.215 0.070 10 0 ACAERM C[C@H]1CC[C@H](c2nn[n-]n2)O1 306896765 1424533499 /nfs/dbraw/zinc/53/34/99/1424533499.db2.gz QRBNLMTZXWJSOO-CRCLSJGQSA-N -1 0 154.173 0.440 10 0 ACAERM CCOC(=O)C[C@@H](C)c1nn[n-]n1 95302543 1424536000 /nfs/dbraw/zinc/53/60/00/1424536000.db2.gz SNERKTSSFIEQOH-RXMQYKEDSA-N -1 0 184.199 0.256 10 0 ACAERM CC(C)(C)OCCc1nn[n-]n1 95114277 1424539579 /nfs/dbraw/zinc/53/95/79/1424539579.db2.gz WWLUAVKLNXFELP-UHFFFAOYSA-N -1 0 170.216 0.557 10 0 ACAERM Cc1ncsc1CCc1nnn[n-]1 95329459 1424540532 /nfs/dbraw/zinc/54/05/32/1424540532.db2.gz ATCASSLEHNXAHE-UHFFFAOYSA-N -1 0 195.251 0.750 10 0 ACAERM c1cncc(CN=Nc2nn[n-]n2)c1 4737839 1424540826 /nfs/dbraw/zinc/54/08/26/1424540826.db2.gz MBZYFIJHDBWOFN-WEVVVXLNSA-N -1 0 189.182 0.041 10 0 ACAERM CCOC(=O)C[C@H](C)c1nn[n-]n1 95302544 1424542166 /nfs/dbraw/zinc/54/21/66/1424542166.db2.gz SNERKTSSFIEQOH-YFKPBYRVSA-N -1 0 184.199 0.256 10 0 ACAERM c1cncc(Cc2nnn[n-]2)c1 20077647 1424544960 /nfs/dbraw/zinc/54/49/60/1424544960.db2.gz KKLDLTCISAWVLM-UHFFFAOYSA-N -1 0 161.168 0.186 10 0 ACAERM CCO[C@@](C)(CC)c1nn[n-]n1 159165744 1424546325 /nfs/dbraw/zinc/54/63/25/1424546325.db2.gz CLMPXGBFTGOTSA-ZETCQYMHSA-N -1 0 170.216 0.861 10 0 ACAERM c1cncc(CCNc2nnn[n-]2)c1 95146958 1424546401 /nfs/dbraw/zinc/54/64/01/1424546401.db2.gz JWIFLVQGJFQSOO-UHFFFAOYSA-N -1 0 190.210 0.249 10 0 ACAERM c1ccc2c(c1)C[C@H](c1nnn[n-]1)O2 95186373 1424547274 /nfs/dbraw/zinc/54/72/74/1424547274.db2.gz QVECBXHWZAKFJN-MRVPVSSYSA-N -1 0 188.190 0.876 10 0 ACAERM C[C@@H](NCc1ccco1)c1nn[n-]n1 44888847 1424550667 /nfs/dbraw/zinc/55/06/67/1424550667.db2.gz RRZLUOMBSRZVQS-ZCFIWIBFSA-N -1 0 193.210 0.644 10 0 ACAERM Clc1cccnc1Cc1nnn[n-]1 95220045 1424552160 /nfs/dbraw/zinc/55/21/60/1424552160.db2.gz JZHJRNQNKMQNQX-UHFFFAOYSA-N -1 0 195.613 0.839 10 0 ACAERM Cc1cnccc1Cc1nnn[n-]1 95345127 1424555400 /nfs/dbraw/zinc/55/54/00/1424555400.db2.gz USQMHDZNEJNRHV-UHFFFAOYSA-N -1 0 175.195 0.494 10 0 ACAERM CCC(CC)N(C)C(=O)c1nnn[n-]1 87441143 1424561885 /nfs/dbraw/zinc/56/18/85/1424561885.db2.gz SNGUQZSKFYFKDN-UHFFFAOYSA-N -1 0 197.242 0.460 10 0 ACAERM CCCCC(=O)N[C@H](C)c1nn[n-]n1 44885647 1424565653 /nfs/dbraw/zinc/56/56/53/1424565653.db2.gz XHMNFLYLSBHYPS-ZCFIWIBFSA-N -1 0 197.242 0.567 10 0 ACAERM CC[C@@H](C)OCc1nn[n-]n1 95275420 1424564426 /nfs/dbraw/zinc/56/44/26/1424564426.db2.gz DQHVXXUEXSLKHI-RXMQYKEDSA-N -1 0 156.189 0.515 10 0 ACAERM Cc1nc(C)c(Cc2nnn[n-]2)s1 95209992 1424566549 /nfs/dbraw/zinc/56/65/49/1424566549.db2.gz OWUBRGBEISCBRQ-UHFFFAOYSA-N -1 0 195.251 0.864 10 0 ACAERM C[C@H](Nc1ncns1)c1nnn[n-]1 83654920 1424566602 /nfs/dbraw/zinc/56/66/02/1424566602.db2.gz MOJKSWSZAJDXSS-VKHMYHEASA-N -1 0 197.227 0.224 10 0 ACAERM Nc1ccccc1NCc1nnn[n-]1 44925849 1424568323 /nfs/dbraw/zinc/56/83/23/1424568323.db2.gz VICJABCXLJLACH-UHFFFAOYSA-N -1 0 190.210 0.394 10 0 ACAERM CC(C)CCCNC(=O)c1nn[n-]n1 87442753 1424570343 /nfs/dbraw/zinc/57/03/43/1424570343.db2.gz SNTYMNWNGKGYHP-UHFFFAOYSA-N -1 0 197.242 0.366 10 0 ACAERM Fc1cnc(Sc2nnn[n-]2)nc1 307415682 1424571184 /nfs/dbraw/zinc/57/11/84/1424571184.db2.gz UZHNOYCJMQQUHR-UHFFFAOYSA-N -1 0 198.186 0.280 10 0 ACAERM COc1cccc(Nc2nnn[n-]2)c1 95192174 1424574849 /nfs/dbraw/zinc/57/48/49/1424574849.db2.gz LXAISOPVSRKPOC-UHFFFAOYSA-N -1 0 191.194 0.952 10 0 ACAERM c1ccc(OCCc2nnn[n-]2)cc1 33865665 1424575229 /nfs/dbraw/zinc/57/52/29/1424575229.db2.gz IIBLVCJHTPHJKY-UHFFFAOYSA-N -1 0 190.206 0.821 10 0 ACAERM C1CO[C@H](C2(Nc3nnn[n-]3)CC2)C1 952960418 1424577813 /nfs/dbraw/zinc/57/78/13/1424577813.db2.gz UJAWAHWVTIEYMZ-LURJTMIESA-N -1 0 195.226 0.323 10 0 ACAERM CC[C@H](C)CNc1nnn[n-]1 78201657 1424577995 /nfs/dbraw/zinc/57/79/95/1424577995.db2.gz GYSQXNFSYHCPEY-YFKPBYRVSA-N -1 0 155.205 0.658 10 0 ACAERM C1COC[C@@H](c2nn[n-]n2)C1 83720130 1424578826 /nfs/dbraw/zinc/57/88/26/1424578826.db2.gz HJNVBSJLFNURQE-YFKPBYRVSA-N -1 0 154.173 0.094 10 0 ACAERM CC[C@@H](C)C(=O)N(C)Cc1nn[n-]n1 95274230 1424582124 /nfs/dbraw/zinc/58/21/24/1424582124.db2.gz UUMKZHAIGYKVEC-ZCFIWIBFSA-N -1 0 197.242 0.204 10 0 ACAERM C[C@@H](Nc1cnccn1)c1nnn[n-]1 44931439 1424582407 /nfs/dbraw/zinc/58/24/07/1424582407.db2.gz YVZPNCZAXVCJLQ-RXMQYKEDSA-N -1 0 191.198 0.163 10 0 ACAERM COc1cc(O)cc(-c2nn[n-]n2)c1 234990057 1424584540 /nfs/dbraw/zinc/58/45/40/1424584540.db2.gz AARQLSAWSHEXKJ-UHFFFAOYSA-N -1 0 192.178 0.581 10 0 ACAERM CCC(CC)CNC(=O)c1nnn[n-]1 130509200 1424586270 /nfs/dbraw/zinc/58/62/70/1424586270.db2.gz VVRYVBMKZQWDEU-UHFFFAOYSA-N -1 0 197.242 0.366 10 0 ACAERM CCO[C@H](c1nn[n-]n1)C1CC1 131031409 1424587433 /nfs/dbraw/zinc/58/74/33/1424587433.db2.gz VHWXQRVWCMUVNO-LURJTMIESA-N -1 0 168.200 0.687 10 0 ACAERM OC1CCC(OCc2nn[n-]n2)CC1 307389591 1424588802 /nfs/dbraw/zinc/58/88/02/1424588802.db2.gz QVZDNNBDUHDNPN-UHFFFAOYSA-N -1 0 198.226 0.020 10 0 ACAERM Nc1cccc(NCc2nnn[n-]2)c1 44925873 1424591131 /nfs/dbraw/zinc/59/11/31/1424591131.db2.gz GWMXQLFLCXKLDI-UHFFFAOYSA-N -1 0 190.210 0.394 10 0 ACAERM CC[C@@H](C)C(=O)N[C@H](C)c1nn[n-]n1 44342927 1424591259 /nfs/dbraw/zinc/59/12/59/1424591259.db2.gz RPNYJNVBJAYJQQ-PHDIDXHHSA-N -1 0 197.242 0.423 10 0 ACAERM Clc1ccc(Cc2nnn[n-]2)nc1 95235336 1424593633 /nfs/dbraw/zinc/59/36/33/1424593633.db2.gz WJJOFGLKRMKQIH-UHFFFAOYSA-N -1 0 195.613 0.839 10 0 ACAERM O=Cc1ccc(Cc2nnn[n-]2)cc1 95174279 1424597685 /nfs/dbraw/zinc/59/76/85/1424597685.db2.gz PEFUWDPDLJDSGX-UHFFFAOYSA-N -1 0 188.190 0.603 10 0 ACAERM O=CNc1ccccc1-c1nn[n-]n1 77862534 1424599220 /nfs/dbraw/zinc/59/92/20/1424599220.db2.gz VIUYLWIGLJRJHG-UHFFFAOYSA-N -1 0 189.178 0.435 10 0 ACAERM CN(c1ccc(O)cc1)c1nnn[n-]1 95293183 1424608010 /nfs/dbraw/zinc/60/80/10/1424608010.db2.gz IXUSXLBBMLFPKO-UHFFFAOYSA-N -1 0 191.194 0.673 10 0 ACAERM CC(=O)CSCCc1nn[n-]n1 95113562 1424614030 /nfs/dbraw/zinc/61/40/30/1424614030.db2.gz VDHRALBLAKKGAW-UHFFFAOYSA-N -1 0 186.240 0.064 10 0 ACAERM C[C@@H]1CCCN(C(=O)c2nnn[n-]2)C1 87441288 1424614340 /nfs/dbraw/zinc/61/43/40/1424614340.db2.gz RCYATCOIMQFJTI-ZCFIWIBFSA-N -1 0 195.226 0.072 10 0 ACAERM c1cc(CCNc2nnn[n-]2)cs1 95185496 1424616489 /nfs/dbraw/zinc/61/64/89/1424616489.db2.gz IWYDHNHGKYMKJI-UHFFFAOYSA-N -1 0 195.251 0.916 10 0 ACAERM CC1(C(=O)CSc2nn[n-]n2)CC1 308300832 1424618006 /nfs/dbraw/zinc/61/80/06/1424618006.db2.gz LSVCEVUSDOYOOI-UHFFFAOYSA-N -1 0 198.251 0.661 10 0 ACAERM Nc1ccc(F)c(-c2nn[n-]n2)c1 40350946 1424618127 /nfs/dbraw/zinc/61/81/27/1424618127.db2.gz PRHHPAGZCOKFIF-UHFFFAOYSA-N -1 0 179.158 0.588 10 0 ACAERM Nc1cccc(Oc2nnn[n-]2)c1 84239714 1424620480 /nfs/dbraw/zinc/62/04/80/1424620480.db2.gz XGIXGERZLSVZTN-UHFFFAOYSA-N -1 0 177.167 0.574 10 0 ACAERM Nc1cccc(CCc2nnn[n-]2)c1 82530230 1424621329 /nfs/dbraw/zinc/62/13/29/1424621329.db2.gz CKASYAQUSCJSNP-UHFFFAOYSA-N -1 0 189.222 0.567 10 0 ACAERM CSC1CC(N(C)c2nnn[n-]2)C1 707235136 1424625211 /nfs/dbraw/zinc/62/52/11/1424625211.db2.gz SZIKMFBZPMHRNC-UHFFFAOYSA-N -1 0 199.283 0.530 10 0 ACAERM C1CCC(Cc2nn[n-]n2)C1 48732940 1424627234 /nfs/dbraw/zinc/62/72/34/1424627234.db2.gz CBBHVQBJHOSDQQ-UHFFFAOYSA-N -1 0 152.201 0.932 10 0 ACAERM CCCC[C@H](C)NC(=O)c1nnn[n-]1 87443835 1424627505 /nfs/dbraw/zinc/62/75/05/1424627505.db2.gz WBPGNESGTYDMHG-LURJTMIESA-N -1 0 197.242 0.508 10 0 ACAERM CC(C)C(=O)N[C@H](C)c1nn[n-]n1 44344876 1424629224 /nfs/dbraw/zinc/62/92/24/1424629224.db2.gz CEUBJMLNALBLAW-RXMQYKEDSA-N -1 0 183.215 0.033 10 0 ACAERM CC[C@H](C)N(C)C(=O)c1nnn[n-]1 87442025 1424629914 /nfs/dbraw/zinc/62/99/14/1424629914.db2.gz MYTAVZYYBVOAES-YFKPBYRVSA-N -1 0 183.215 0.070 10 0 ACAERM C[C@H](C1CC1)N(C)C(=O)c1nnn[n-]1 87441132 1424630625 /nfs/dbraw/zinc/63/06/25/1424630625.db2.gz LBKOATJOSSKCRM-RXMQYKEDSA-N -1 0 195.226 0.070 10 0 ACAERM CC(C)OC(=O)N(C)Cc1nn[n-]n1 95208565 1424633290 /nfs/dbraw/zinc/63/32/90/1424633290.db2.gz DGZNEUKBHODRCS-UHFFFAOYSA-N -1 0 199.214 0.177 10 0 ACAERM O[C@H](c1ccccc1)c1nnn[n-]1 2547003 1424634031 /nfs/dbraw/zinc/63/40/31/1424634031.db2.gz OBVHFQIZXMKNAE-SSDOTTSWSA-N -1 0 176.179 0.281 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)[C@H]1CCCO1 95222105 1424636103 /nfs/dbraw/zinc/63/61/03/1424636103.db2.gz OWMQASSPBQWQND-PHDIDXHHSA-N -1 0 183.215 0.179 10 0 ACAERM Cc1cn(Cc2nnn[n-]2)c(C)c1C 95333646 1424636838 /nfs/dbraw/zinc/63/68/38/1424636838.db2.gz GTIGGJPIGXYWNL-UHFFFAOYSA-N -1 0 191.238 0.975 10 0 ACAERM C[C@H](Nc1nnn[n-]1)[C@@H]1CCCO1 95222102 1424638071 /nfs/dbraw/zinc/63/80/71/1424638071.db2.gz OWMQASSPBQWQND-WDSKDSINSA-N -1 0 183.215 0.179 10 0 ACAERM c1csc(CSc2nnn[n-]2)n1 307690078 1424642779 /nfs/dbraw/zinc/64/27/79/1424642779.db2.gz HMIVAGREZRYPCP-UHFFFAOYSA-N -1 0 199.264 0.949 10 0 ACAERM c1ccc(NCc2nnn[n-]2)cc1 84444099 1424642919 /nfs/dbraw/zinc/64/29/19/1424642919.db2.gz XPTSQIKSHIBWCM-UHFFFAOYSA-N -1 0 175.195 0.812 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)c1cccnc1 95230483 1424653103 /nfs/dbraw/zinc/65/31/03/1424653103.db2.gz YRSGBHZMUDRNFG-ZCFIWIBFSA-N -1 0 190.210 0.768 10 0 ACAERM CC[C@H](C)CN(C)C(=O)c1nnn[n-]1 87441005 1424660367 /nfs/dbraw/zinc/66/03/67/1424660367.db2.gz BKULHZZVSFSQDH-LURJTMIESA-N -1 0 197.242 0.318 10 0 ACAERM C[C@@]1(c2nn[n-]n2)CCCCO1 87761158 1424660730 /nfs/dbraw/zinc/66/07/30/1424660730.db2.gz VVHRWHKXBNBGCP-ZETCQYMHSA-N -1 0 168.200 0.615 10 0 ACAERM CC[C@@H](C)[N@H+](C)Cc1nnn[n-]1 95274800 1424661920 /nfs/dbraw/zinc/66/19/20/1424661920.db2.gz WBOCDLMGDXALEB-ZCFIWIBFSA-N -1 0 169.232 0.430 10 0 ACAERM CC(C)[C@@H](C)c1nn[n-]n1 95136137 1424669729 /nfs/dbraw/zinc/66/97/29/1424669729.db2.gz WKHVOMVVZVNGRV-RXMQYKEDSA-N -1 0 140.190 0.959 10 0 ACAERM CCOCCN(C)[C@@H](C)c1nn[n-]n1 95302948 1424670856 /nfs/dbraw/zinc/67/08/56/1424670856.db2.gz XPCVLOZUIMEABR-ZETCQYMHSA-N -1 0 199.258 0.229 10 0 ACAERM CO[C@H]1CCC[C@@H](c2nn[n-]n2)C1 69849474 1424671540 /nfs/dbraw/zinc/67/15/40/1424671540.db2.gz XEBIQKYWSQPZTP-RQJHMYQMSA-N -1 0 182.227 0.872 10 0 ACAERM c1ccc2c(c1)OC[C@@H]2c1nnn[n-]1 95186338 1424673159 /nfs/dbraw/zinc/67/31/59/1424673159.db2.gz DQFJETJBMOIXJJ-ZETCQYMHSA-N -1 0 188.190 0.724 10 0 ACAERM CCC(F)(F)CNc1nnn[n-]1 693692474 1424681275 /nfs/dbraw/zinc/68/12/75/1424681275.db2.gz YKOMXZUKQSEZJR-UHFFFAOYSA-N -1 0 177.158 0.657 10 0 ACAERM CC[C@H](COC)Nc1nnn[n-]1 95262376 1424684023 /nfs/dbraw/zinc/68/40/23/1424684023.db2.gz LVIXDCRGPMKPCG-RXMQYKEDSA-N -1 0 171.204 0.037 10 0 ACAERM Clc1ccc(-c2nn[n-]n2)nc1 87285581 1424688242 /nfs/dbraw/zinc/68/82/42/1424688242.db2.gz NYMZYDFXNWBFLA-UHFFFAOYSA-N -1 0 181.586 0.915 10 0 ACAERM CCc1ccc(Cc2nnn[n-]2)nc1 307079630 1424689463 /nfs/dbraw/zinc/68/94/63/1424689463.db2.gz RHYQMXQKWYLNPY-UHFFFAOYSA-N -1 0 189.222 0.748 10 0 ACAERM CC[C@@H](C)N(CC)C(=O)c1nnn[n-]1 87442064 1424689894 /nfs/dbraw/zinc/68/98/94/1424689894.db2.gz OHULRFXGQRPASG-ZCFIWIBFSA-N -1 0 197.242 0.460 10 0 ACAERM C1C[C@H](Cc2nn[n-]n2)CS1 95105489 1424690386 /nfs/dbraw/zinc/69/03/86/1424690386.db2.gz GXLDDIQJZMZIPP-RXMQYKEDSA-N -1 0 170.241 0.495 10 0 ACAERM CC[C@H](NC(=O)OC)c1nn[n-]n1 95271473 1424693950 /nfs/dbraw/zinc/69/39/50/1424693950.db2.gz UHXJILFMZCVVQG-BYPYZUCNSA-N -1 0 185.187 0.007 10 0 ACAERM C[C@H]1C[C@H]1Nc1nnn[n-]1 95252955 1424694024 /nfs/dbraw/zinc/69/40/24/1424694024.db2.gz FGUUJDZNYHHFHR-IUYQGCFVSA-N -1 0 139.162 0.020 10 0 ACAERM COC(=O)N1CCC[C@H]1c1nn[n-]n1 95316333 1424700915 /nfs/dbraw/zinc/70/09/15/1424700915.db2.gz TZAXUSROJPGXGE-YFKPBYRVSA-N -1 0 197.198 0.103 10 0 ACAERM C[C@H](CC1CC1)Nc1nnn[n-]1 95224756 1424703595 /nfs/dbraw/zinc/70/35/95/1424703595.db2.gz LZUQVKNSUUELAA-RXMQYKEDSA-N -1 0 167.216 0.800 10 0 ACAERM COc1ncccc1Cc1nnn[n-]1 87415117 1424703828 /nfs/dbraw/zinc/70/38/28/1424703828.db2.gz IFJRPOBWJSLZOE-UHFFFAOYSA-N -1 0 191.194 0.194 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)[C@@H]1CCCO1 95222103 1424704893 /nfs/dbraw/zinc/70/48/93/1424704893.db2.gz OWMQASSPBQWQND-RITPCOANSA-N -1 0 183.215 0.179 10 0 ACAERM CO[C@H]1CCC[C@H]1c1nn[n-]n1 307401013 1424709362 /nfs/dbraw/zinc/70/93/62/1424709362.db2.gz BOAWPJDZMWPRNL-RITPCOANSA-N -1 0 168.200 0.482 10 0 ACAERM CC[C@H](C)NC(=O)Nc1nn[n-]n1 709921124 1424709505 /nfs/dbraw/zinc/70/95/05/1424709505.db2.gz TYGODFVIVAOCCV-BYPYZUCNSA-N -1 0 184.203 0.120 10 0 ACAERM Cc1ccc(CNCc2nn[n-]n2)o1 44927778 1424709959 /nfs/dbraw/zinc/70/99/59/1424709959.db2.gz MRBDKMWHWIEVPK-UHFFFAOYSA-N -1 0 193.210 0.391 10 0 ACAERM Cc1csc([C@@H](N)c2nn[n-]n2)n1 159611719 1424710016 /nfs/dbraw/zinc/71/00/16/1424710016.db2.gz ZSORPKUTAMGBCL-BYPYZUCNSA-N -1 0 196.239 0.013 10 0 ACAERM FC(F)Cc1nn[n-]n1 95120232 1424710704 /nfs/dbraw/zinc/71/07/04/1424710704.db2.gz QIJGLGIPEVMOLG-UHFFFAOYSA-N -1 0 134.089 0.007 10 0 ACAERM CCC[C@H](COC)Nc1nnn[n-]1 95276805 1424711356 /nfs/dbraw/zinc/71/13/56/1424711356.db2.gz KQSOJZLXEXGHJF-ZCFIWIBFSA-N -1 0 185.231 0.427 10 0 ACAERM CCOC(=O)N(C)[C@H](C)c1nn[n-]n1 95302625 1424711542 /nfs/dbraw/zinc/71/15/42/1424711542.db2.gz ZRZKHVIOTWJIKM-RXMQYKEDSA-N -1 0 199.214 0.349 10 0 ACAERM Cc1ccccc1[C@H](O)c1nnn[n-]1 146800601 1424716063 /nfs/dbraw/zinc/71/60/63/1424716063.db2.gz SSFBOTHPVJLYLS-QMMMGPOBSA-N -1 0 190.206 0.590 10 0 ACAERM Cc1nccc(Sc2nnn[n-]2)n1 307554299 1424716142 /nfs/dbraw/zinc/71/61/42/1424716142.db2.gz MGPMVFIZGRULQM-UHFFFAOYSA-N -1 0 194.223 0.449 10 0 ACAERM CC(C)OCCc1nn[n-]n1 49260030 1424716167 /nfs/dbraw/zinc/71/61/67/1424716167.db2.gz XCXFSUSXMFMQME-UHFFFAOYSA-N -1 0 156.189 0.167 10 0 ACAERM C[C@H]1CCCN(C(=O)c2nnn[n-]2)C1 87441290 1424716755 /nfs/dbraw/zinc/71/67/55/1424716755.db2.gz RCYATCOIMQFJTI-LURJTMIESA-N -1 0 195.226 0.072 10 0 ACAERM Cc1ccc(O)c(-c2nn[n-]n2)c1 75566230 1424716864 /nfs/dbraw/zinc/71/68/64/1424716864.db2.gz LACVGNZMXUIXAL-UHFFFAOYSA-N -1 0 176.179 0.881 10 0 ACAERM C1CCc2c(-c3nn[n-]n3)n[nH]c2C1 95127942 1424721185 /nfs/dbraw/zinc/72/11/85/1424721185.db2.gz ZTXAZDUGABFLFM-UHFFFAOYSA-N -1 0 190.210 0.469 10 0 ACAERM FC(F)(F)CNc1nnn[n-]1 95120352 1424721887 /nfs/dbraw/zinc/72/18/87/1424721887.db2.gz IMDFHZHCCHTLIW-UHFFFAOYSA-N -1 0 167.094 0.174 10 0 ACAERM Cn1ccc(CSc2nnn[n-]2)n1 306403814 1424722375 /nfs/dbraw/zinc/72/23/75/1424722375.db2.gz SNYYHNROBHYHBA-UHFFFAOYSA-N -1 0 196.239 0.226 10 0 ACAERM C[C@@H]1CCC[C@@H]1NC(=O)c1nnn[n-]1 87444200 1424722637 /nfs/dbraw/zinc/72/26/37/1424722637.db2.gz MXULSRWNXWFHKQ-RITPCOANSA-N -1 0 195.226 0.118 10 0 ACAERM CSCCCc1nn[n-]n1 95192845 1424723718 /nfs/dbraw/zinc/72/37/18/1424723718.db2.gz PIXUNLONSADJBR-UHFFFAOYSA-N -1 0 158.230 0.495 10 0 ACAERM CC[C@](C)(OC)c1nn[n-]n1 159169590 1424726022 /nfs/dbraw/zinc/72/60/22/1424726022.db2.gz BHGHEXBZQVGUCU-LURJTMIESA-N -1 0 156.189 0.471 10 0 ACAERM CO[C@H](c1ccccc1)c1nnn[n-]1 159168858 1424727011 /nfs/dbraw/zinc/72/70/11/1424727011.db2.gz XFFHXJLDWWICCC-MRVPVSSYSA-N -1 0 190.206 0.936 10 0 ACAERM c1ccn(Cc2nnn[n-]2)c1 44932019 1424727617 /nfs/dbraw/zinc/72/76/17/1424727617.db2.gz VURQCLGIAFBMNE-UHFFFAOYSA-N -1 0 149.157 0.050 10 0 ACAERM CCC[C@H]1C[C@H]1NC(=O)c1nnn[n-]1 233391950 1424735100 /nfs/dbraw/zinc/73/51/00/1424735100.db2.gz NWXSFLDVWCDAGV-NTSWFWBYSA-N -1 0 195.226 0.118 10 0 ACAERM Cc1csc(NCc2nn[n-]n2)n1 44931658 1424735448 /nfs/dbraw/zinc/73/54/48/1424735448.db2.gz UCBUISGAYAGWPC-UHFFFAOYSA-N -1 0 196.239 0.577 10 0 ACAERM C[C@H]1CC[C@@H](Cc2nn[n-]n2)O1 232011220 1424735866 /nfs/dbraw/zinc/73/58/66/1424735866.db2.gz STECTLNXXPOLHW-WDSKDSINSA-N -1 0 168.200 0.310 10 0 ACAERM C1CO[C@H](CCc2nn[n-]n2)C1 83527448 1424736119 /nfs/dbraw/zinc/73/61/19/1424736119.db2.gz IOUVDBIFBIUEBQ-LURJTMIESA-N -1 0 168.200 0.311 10 0 ACAERM CCCN(C(=O)c1nnn[n-]1)C(C)C 87442078 1424737041 /nfs/dbraw/zinc/73/70/41/1424737041.db2.gz VINLOWPBVWXAJN-UHFFFAOYSA-N -1 0 197.242 0.460 10 0 ACAERM CCC(CC)Nc1nnn[n-]1 95262017 1424737475 /nfs/dbraw/zinc/73/74/75/1424737475.db2.gz JKRGLDTYEINQDS-UHFFFAOYSA-N -1 0 155.205 0.800 10 0 ACAERM C[C@H]1CCC[C@@H](C)N1c1nnn[n-]1 95160315 1424738775 /nfs/dbraw/zinc/73/87/75/1424738775.db2.gz WOLZFRREQXWVSB-KNVOCYPGSA-N -1 0 181.243 0.967 10 0 ACAERM c1cc(-c2nn[n-]n2)c2n[nH]cc2c1 40975856 1424740141 /nfs/dbraw/zinc/74/01/41/1424740141.db2.gz ALKJXNLKWJSZDV-UHFFFAOYSA-N -1 0 186.178 0.743 10 0 ACAERM CCC[C@@H]1C[C@@H]1NC(=O)c1nnn[n-]1 300385784 1424744576 /nfs/dbraw/zinc/74/45/76/1424744576.db2.gz NWXSFLDVWCDAGV-RITPCOANSA-N -1 0 195.226 0.118 10 0 ACAERM CC[C@H](OC)c1nn[n-]n1 131029785 1424746101 /nfs/dbraw/zinc/74/61/01/1424746101.db2.gz AGYDVSJWKVWRGC-BYPYZUCNSA-N -1 0 142.162 0.297 10 0 ACAERM Cn1ccnc1CSc1nnn[n-]1 306394041 1424747949 /nfs/dbraw/zinc/74/79/49/1424747949.db2.gz FLZILWHVKJATNQ-UHFFFAOYSA-N -1 0 196.239 0.226 10 0 ACAERM C=Cn1cc(CNc2nnn[n-]2)cn1 306177192 1424750407 /nfs/dbraw/zinc/75/04/07/1424750407.db2.gz OLRAVZNNTNWJTG-UHFFFAOYSA-N -1 0 191.198 0.109 10 0 ACAERM Fc1ccccc1Cc1nnn[n-]1 20077625 1424750608 /nfs/dbraw/zinc/75/06/08/1424750608.db2.gz WVJXGFZAEQZDTN-UHFFFAOYSA-N -1 0 178.170 0.930 10 0 ACAERM CCC(=O)N[C@@H](CC)c1nn[n-]n1 308247629 1424751032 /nfs/dbraw/zinc/75/10/32/1424751032.db2.gz XXIHFTRCXYGJFB-YFKPBYRVSA-N -1 0 183.215 0.177 10 0 ACAERM C1CC[C@@H](CNc2nnn[n-]2)OC1 95125448 1424752926 /nfs/dbraw/zinc/75/29/26/1424752926.db2.gz LWQBNNMMVOPVCM-LURJTMIESA-N -1 0 183.215 0.181 10 0 ACAERM Cc1cccnc1Cc1nnn[n-]1 95214345 1424753007 /nfs/dbraw/zinc/75/30/07/1424753007.db2.gz WEKXBZHQDRYMHK-UHFFFAOYSA-N -1 0 175.195 0.494 10 0 ACAERM O=Cc1ccc(Oc2nnn[n-]2)cc1 84239725 1424753096 /nfs/dbraw/zinc/75/30/96/1424753096.db2.gz CLXJNLQRNKLOFZ-UHFFFAOYSA-N -1 0 190.162 0.805 10 0 ACAERM Cc1cncc(-c2nn[n-]n2)c1 95211073 1424753892 /nfs/dbraw/zinc/75/38/92/1424753892.db2.gz RGAKBJWHPDUVQT-UHFFFAOYSA-N -1 0 161.168 0.570 10 0 ACAERM CSc1ncccc1-c1nn[n-]n1 71773828 1424755350 /nfs/dbraw/zinc/75/53/50/1424755350.db2.gz DWVUOVBSIXPDJI-UHFFFAOYSA-N -1 0 193.235 0.984 10 0 ACAERM CCCSCCc1nn[n-]n1 95290602 1424757212 /nfs/dbraw/zinc/75/72/12/1424757212.db2.gz HSRGVCRWCIAHLU-UHFFFAOYSA-N -1 0 172.257 0.885 10 0 ACAERM c1csc(Cc2nnn[n-]2)n1 87391618 1424762249 /nfs/dbraw/zinc/76/22/49/1424762249.db2.gz CYPGWBALJJEDTF-UHFFFAOYSA-N -1 0 167.197 0.247 10 0 ACAERM c1coc(CNCc2nn[n-]n2)c1 44927773 1424782386 /nfs/dbraw/zinc/78/23/86/1424782386.db2.gz CYSYZDYKASTEPL-UHFFFAOYSA-N -1 0 179.183 0.083 10 0 ACAERM C1C[C@H](CSc2nn[n-]n2)CO1 306233919 1424782731 /nfs/dbraw/zinc/78/27/31/1424782731.db2.gz FYQYGQKJBFPMRB-YFKPBYRVSA-N -1 0 186.240 0.328 10 0 ACAERM C1CC(Sc2nn[n-]n2)CCO1 306518390 1424783935 /nfs/dbraw/zinc/78/39/35/1424783935.db2.gz DDIQBLOCGFVDCF-UHFFFAOYSA-N -1 0 186.240 0.471 10 0 ACAERM Oc1ccc(O)c(Oc2nnn[n-]2)c1 167341608 1424786767 /nfs/dbraw/zinc/78/67/67/1424786767.db2.gz XODOTEANRQLGMR-UHFFFAOYSA-N -1 0 194.150 0.403 10 0 ACAERM CC(C)C1(NC(=O)c2nnn[n-]2)CC1 307329440 1424786945 /nfs/dbraw/zinc/78/69/45/1424786945.db2.gz LORBLVWXAKHJJO-UHFFFAOYSA-N -1 0 195.226 0.118 10 0 ACAERM Cc1ccccc1[C@@H](O)c1nnn[n-]1 146800406 1424788723 /nfs/dbraw/zinc/78/87/23/1424788723.db2.gz SSFBOTHPVJLYLS-MRVPVSSYSA-N -1 0 190.206 0.590 10 0 ACAERM C[C@H](Nc1ccncn1)c1nn[n-]n1 44931272 1424789541 /nfs/dbraw/zinc/78/95/41/1424789541.db2.gz RJRBHFUUAUXEHP-YFKPBYRVSA-N -1 0 191.198 0.163 10 0 ACAERM CO[C@@H]1CCC[C@H]1Nc1nnn[n-]1 95297547 1424789815 /nfs/dbraw/zinc/78/98/15/1424789815.db2.gz RCEVZBQLSHAOOJ-PHDIDXHHSA-N -1 0 183.215 0.179 10 0 ACAERM C[C@H](CC1CC1)NC(=O)c1nnn[n-]1 87444482 1424791602 /nfs/dbraw/zinc/79/16/02/1424791602.db2.gz LETFJQPTYDZYQI-RXMQYKEDSA-N -1 0 195.226 0.118 10 0 ACAERM Cc1nccn1CCCc1nn[n-]n1 95327510 1424791806 /nfs/dbraw/zinc/79/18/06/1424791806.db2.gz QWAGSSPLGKBRLL-UHFFFAOYSA-N -1 0 192.226 0.337 10 0 ACAERM CC(C)OCCCN(C)c1nnn[n-]1 693756703 1424792355 /nfs/dbraw/zinc/79/23/55/1424792355.db2.gz POWGYFBUMHBLNG-UHFFFAOYSA-N -1 0 199.258 0.451 10 0 ACAERM CC1(C)CCN(C(=O)c2nnn[n-]2)C1 87445326 1424792852 /nfs/dbraw/zinc/79/28/52/1424792852.db2.gz XEVYRLBWCJLXAR-UHFFFAOYSA-N -1 0 195.226 0.072 10 0 ACAERM CC(C)C=CC(=O)Nc1nn[n-]n1 306440487 1424794001 /nfs/dbraw/zinc/79/40/01/1424794001.db2.gz NSRTYWSPNMDKRV-ONEGZZNKSA-N -1 0 181.199 0.350 10 0 ACAERM CC(C)CNc1nnn[n-]1 83339488 1424795352 /nfs/dbraw/zinc/79/53/52/1424795352.db2.gz NGRWSAKGZDSAIJ-UHFFFAOYSA-N -1 0 141.178 0.268 10 0 ACAERM CO[C@H](c1nn[n-]n1)C1CC1 19065776 1424799936 /nfs/dbraw/zinc/79/99/36/1424799936.db2.gz WOFRQHIEOAWQGS-YFKPBYRVSA-N -1 0 154.173 0.297 10 0 ACAERM c1nscc1-c1nn[n-]n1 95217705 1424800153 /nfs/dbraw/zinc/80/01/53/1424800153.db2.gz ZSVKMFKHILUTJE-UHFFFAOYSA-N -1 0 153.170 0.323 10 0 ACAERM c1cc(CSc2nnn[n-]2)on1 306238683 1424804738 /nfs/dbraw/zinc/80/47/38/1424804738.db2.gz GPWGQUCPBLBLJR-UHFFFAOYSA-N -1 0 183.196 0.480 10 0 ACAERM Cc1nc(-c2nn[n-]n2)cs1 95214896 1424806121 /nfs/dbraw/zinc/80/61/21/1424806121.db2.gz ZIHBJVPXUHFJRD-UHFFFAOYSA-N -1 0 167.197 0.632 10 0 ACAERM Nc1cccc(Nc2nnn[n-]2)c1 39038633 1424807816 /nfs/dbraw/zinc/80/78/16/1424807816.db2.gz LMCVGDWEVILNPE-UHFFFAOYSA-N -1 0 176.183 0.526 10 0 ACAERM CN(C(=O)c1nnn[n-]1)C(C)(C)C 306668318 1424809240 /nfs/dbraw/zinc/80/92/40/1424809240.db2.gz FPLQANSOLLZTFA-UHFFFAOYSA-N -1 0 183.215 0.070 10 0 ACAERM Fc1cccc(NCc2nnn[n-]2)n1 229296743 1424809368 /nfs/dbraw/zinc/80/93/68/1424809368.db2.gz RINQQHAJXXSQAV-UHFFFAOYSA-N -1 0 194.173 0.346 10 0 ACAERM Cc1cccnc1CNc1nnn[n-]1 95333120 1424815496 /nfs/dbraw/zinc/81/54/96/1424815496.db2.gz KMOIIGDDSYRZNV-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM Cc1csc([C@H](N)c2nn[n-]n2)n1 159611600 1424819457 /nfs/dbraw/zinc/81/94/57/1424819457.db2.gz ZSORPKUTAMGBCL-SCSAIBSYSA-N -1 0 196.239 0.013 10 0 ACAERM Nc1ccccc1OCc1nnn[n-]1 42191869 1424824884 /nfs/dbraw/zinc/82/48/84/1424824884.db2.gz HKKXHTMOXJQNME-UHFFFAOYSA-N -1 0 191.194 0.361 10 0 ACAERM CCCCCN(C)C(=O)c1nnn[n-]1 87441028 1424826697 /nfs/dbraw/zinc/82/66/97/1424826697.db2.gz JLQLSPPHHDQVRU-UHFFFAOYSA-N -1 0 197.242 0.462 10 0 ACAERM Cc1cnc(-c2nn[n-]n2)c(C)c1 95210563 1424831732 /nfs/dbraw/zinc/83/17/32/1424831732.db2.gz BRDAQYCBBXLYBK-UHFFFAOYSA-N -1 0 175.195 0.879 10 0 ACAERM c1cc2c(cc1-c1nn[n-]n1)CCO2 95236202 1424834025 /nfs/dbraw/zinc/83/40/25/1424834025.db2.gz MSDJIGDKIDOCKU-UHFFFAOYSA-N -1 0 188.190 0.802 10 0 ACAERM CCC[C@H](C)NC(=O)c1nnn[n-]1 87441346 1424836372 /nfs/dbraw/zinc/83/63/72/1424836372.db2.gz BWERMJRFCPYCDC-YFKPBYRVSA-N -1 0 183.215 0.118 10 0 ACAERM COC(=O)N1CCC[C@@H]1c1nn[n-]n1 95316332 1424838522 /nfs/dbraw/zinc/83/85/22/1424838522.db2.gz TZAXUSROJPGXGE-RXMQYKEDSA-N -1 0 197.198 0.103 10 0 ACAERM CCCCN(C)C(=O)Cc1nn[n-]n1 95288818 1424838699 /nfs/dbraw/zinc/83/86/99/1424838699.db2.gz CZAFCYALTWCBKB-UHFFFAOYSA-N -1 0 197.242 0.001 10 0 ACAERM C[C@@H]1C[C@H]1CC(=O)Nc1nn[n-]n1 307420548 1424839598 /nfs/dbraw/zinc/83/95/98/1424839598.db2.gz MDDQOAIHBFRZJN-UHNVWZDZSA-N -1 0 181.199 0.184 10 0 ACAERM CCC[C@H](C)Nc1nnn[n-]1 95276636 1424842663 /nfs/dbraw/zinc/84/26/63/1424842663.db2.gz MVTPNHVMDVPZMZ-YFKPBYRVSA-N -1 0 155.205 0.800 10 0 ACAERM O=C(Nc1nn[n-]n1)C1(F)CCC1 306399690 1424845985 /nfs/dbraw/zinc/84/59/85/1424845985.db2.gz LYDOBRGZCZRZII-UHFFFAOYSA-N -1 0 185.162 0.030 10 0 ACAERM Cc1noc(CSc2nn[n-]n2)n1 306758819 1424848566 /nfs/dbraw/zinc/84/85/66/1424848566.db2.gz OVCQUYKYKVSSFW-UHFFFAOYSA-N -1 0 198.211 0.183 10 0 ACAERM CC[C@@]1(C)C[C@@H]1NC(=O)c1nnn[n-]1 307351308 1424849608 /nfs/dbraw/zinc/84/96/08/1424849608.db2.gz UGQTXGQXHLFQDQ-XNCJUZBTSA-N -1 0 195.226 0.118 10 0 ACAERM CC(C)=CC(=O)N[C@H](C)c1nn[n-]n1 44924574 1424849884 /nfs/dbraw/zinc/84/98/84/1424849884.db2.gz RZTOYUKJTQEPIF-ZCFIWIBFSA-N -1 0 195.226 0.343 10 0 ACAERM Oc1cccc(O)c1Oc1nn[n-]n1 39317702 1424851936 /nfs/dbraw/zinc/85/19/36/1424851936.db2.gz OFJYVXLTOHNHSP-UHFFFAOYSA-N -1 0 194.150 0.403 10 0 ACAERM C[C@H](NCc1nn[n-]n1)c1ccco1 44927858 1424855586 /nfs/dbraw/zinc/85/55/86/1424855586.db2.gz VFOOIOPFUFDBAM-LURJTMIESA-N -1 0 193.210 0.644 10 0 ACAERM c1coc(Cc2nnn[n-]2)c1 95235623 1424857593 /nfs/dbraw/zinc/85/75/93/1424857593.db2.gz RXSVBYXOGHYBJH-UHFFFAOYSA-N -1 0 150.141 0.384 10 0 ACAERM CO[C@H]1CCCC[C@H]1c1nn[n-]n1 307332350 1424857706 /nfs/dbraw/zinc/85/77/06/1424857706.db2.gz FDZGXUFTIKSOHA-RQJHMYQMSA-N -1 0 182.227 0.872 10 0 ACAERM c1csc(NCc2nnn[n-]2)n1 44931657 1424858207 /nfs/dbraw/zinc/85/82/07/1424858207.db2.gz NFEWWTKBHDGBGI-UHFFFAOYSA-N -1 0 182.212 0.268 10 0 ACAERM Oc1ccc(-c2nnn[n-]2)c(O)c1 95219870 1424859044 /nfs/dbraw/zinc/85/90/44/1424859044.db2.gz ZACKVRPHUAKHDY-UHFFFAOYSA-N -1 0 178.151 0.278 10 0 ACAERM FC(F)C(F)(F)Cc1nn[n-]n1 20518762 1424860530 /nfs/dbraw/zinc/86/05/30/1424860530.db2.gz VNLXKFGBGCJQSV-UHFFFAOYSA-N -1 0 184.096 0.643 10 0 ACAERM Cc1ccc(N)c(-c2nn[n-]n2)c1 82529342 1424862412 /nfs/dbraw/zinc/86/24/12/1424862412.db2.gz DUTGWFNJXCIOJS-UHFFFAOYSA-N -1 0 175.195 0.757 10 0 ACAERM CCCCNC(=O)CCc1nn[n-]n1 95288921 1424866612 /nfs/dbraw/zinc/86/66/12/1424866612.db2.gz OJDOGBXQRFLVNZ-UHFFFAOYSA-N -1 0 197.242 0.049 10 0 ACAERM CC[C@H](Cc1nn[n-]n1)OC 307697899 1424869000 /nfs/dbraw/zinc/86/90/00/1424869000.db2.gz HFXXSKQTHLEZDG-RXMQYKEDSA-N -1 0 156.189 0.167 10 0 ACAERM Cc1cc(C)c(-c2nn[n-]n2)cn1 11919542 1424869818 /nfs/dbraw/zinc/86/98/18/1424869818.db2.gz MECNOYBCYOJWBL-UHFFFAOYSA-N -1 0 175.195 0.879 10 0 ACAERM C1CCC(Nc2nnn[n-]2)CC1 95125277 1424870982 /nfs/dbraw/zinc/87/09/82/1424870982.db2.gz CCDOVJGJBIIDGD-UHFFFAOYSA-N -1 0 167.216 0.944 10 0 ACAERM CC(C)C(=O)NC[C@H](C)c1nn[n-]n1 95226618 1424872232 /nfs/dbraw/zinc/87/22/32/1424872232.db2.gz HUCGGIPGIJDENI-LURJTMIESA-N -1 0 197.242 0.075 10 0 ACAERM CC(C)(C)Nc1nnn[n-]1 95139300 1424872418 /nfs/dbraw/zinc/87/24/18/1424872418.db2.gz ADYREOHMRCGPGT-UHFFFAOYSA-N -1 0 141.178 0.410 10 0 ACAERM FC(F)(F)CCCNc1nnn[n-]1 703542276 1424875063 /nfs/dbraw/zinc/87/50/63/1424875063.db2.gz QGYMAPWTEOENBV-UHFFFAOYSA-N -1 0 195.148 0.954 10 0 ACAERM CC1(C)C[C@H]1C(=O)Nc1nn[n-]n1 306542758 1424881984 /nfs/dbraw/zinc/88/19/84/1424881984.db2.gz RGBMVDHSXSIGDH-BYPYZUCNSA-N -1 0 181.199 0.184 10 0 ACAERM c1cc(CNc2nnn[n-]2)c[nH]1 306242833 1424886202 /nfs/dbraw/zinc/88/62/02/1424886202.db2.gz MFBQBQYMSNXREG-UHFFFAOYSA-N -1 0 164.172 0.140 10 0 ACAERM CCCN(CCC)C(=O)c1nnn[n-]1 87441323 1424886758 /nfs/dbraw/zinc/88/67/58/1424886758.db2.gz YNUBTQDXAFVONO-UHFFFAOYSA-N -1 0 197.242 0.462 10 0 ACAERM Oc1ccccc1OCc1nnn[n-]1 95182232 1424888219 /nfs/dbraw/zinc/88/82/19/1424888219.db2.gz CZQRNXNXTURVPS-UHFFFAOYSA-N -1 0 192.178 0.484 10 0 ACAERM Clc1cccc(-c2nn[n-]n2)n1 95234938 1424889883 /nfs/dbraw/zinc/88/98/83/1424889883.db2.gz ZMWSWVMOBMGWPS-UHFFFAOYSA-N -1 0 181.586 0.915 10 0 ACAERM CCOCCN(C)[C@H](C)c1nn[n-]n1 95302949 1424890300 /nfs/dbraw/zinc/89/03/00/1424890300.db2.gz XPCVLOZUIMEABR-SSDOTTSWSA-N -1 0 199.258 0.229 10 0 ACAERM O=C(Oc1ccccc1)c1nnn[n-]1 116367580 1424891722 /nfs/dbraw/zinc/89/17/22/1424891722.db2.gz MKIFFISYTYREEU-UHFFFAOYSA-N -1 0 190.162 0.419 10 0 ACAERM Cc1cccnc1NCc1nn[n-]n1 51041185 1424894210 /nfs/dbraw/zinc/89/42/10/1424894210.db2.gz LHAALHMEFSYHRL-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM C[C@H](O)c1ccccc1-c1nn[n-]n1 238443782 1424895609 /nfs/dbraw/zinc/89/56/09/1424895609.db2.gz PMQHMQSTRSOXIJ-LURJTMIESA-N -1 0 190.206 0.920 10 0 ACAERM C[C@@H](N(C)c1nnn[n-]1)C1(C)CC1 693658241 1424934508 /nfs/dbraw/zinc/93/45/08/1424934508.db2.gz IFFBBZSYCFLDCA-ZCFIWIBFSA-N -1 0 181.243 0.825 10 0 ACAERM CCOC(C)(C)Cc1nn[n-]n1 702693156 1424940083 /nfs/dbraw/zinc/94/00/83/1424940083.db2.gz GLPQEDBSRRHHLS-UHFFFAOYSA-N -1 0 170.216 0.557 10 0 ACAERM OC[C@H]1CCC[C@H]1CNc1nnn[n-]1 693697153 1424972265 /nfs/dbraw/zinc/97/22/65/1424972265.db2.gz XKWBDQZJTNNSEN-NKWVEPMBSA-N -1 0 197.242 0.020 10 0 ACAERM C[C@H](Nc1nnn[n-]1)c1ncccn1 953001247 1425016886 /nfs/dbraw/zinc/01/68/86/1425016886.db2.gz JHMXOGAKSDGDOQ-YFKPBYRVSA-N -1 0 191.198 0.163 10 0 ACAERM C[C@@H](CNc1nnn[n-]1)C(F)(F)F 693677535 1425023034 /nfs/dbraw/zinc/02/30/34/1425023034.db2.gz LMSCXCMZJOKEMM-VKHMYHEASA-N -1 0 195.148 0.810 10 0 ACAERM CC=CC(=O)N(C)[C@H](C)c1nn[n-]n1 707211041 1425060511 /nfs/dbraw/zinc/06/05/11/1425060511.db2.gz PYBDEELOUZHDEB-BMMSZFGTSA-N -1 0 195.226 0.295 10 0 ACAERM CC1(C)C[C@]1(C)C(=O)Nc1nn[n-]n1 710008316 1425078091 /nfs/dbraw/zinc/07/80/91/1425078091.db2.gz RQRGLVGAQYOZDD-MRVPVSSYSA-N -1 0 195.226 0.574 10 0 ACAERM CC[C@@H]1CN(c2nnn[n-]2)C[C@H](C)O1 689099650 1425184132 /nfs/dbraw/zinc/18/41/32/1425184132.db2.gz YBSCOBFDIFKXOV-NKWVEPMBSA-N -1 0 197.242 0.203 10 0 ACAERM C[C@@H]1C[C@@H]1CN(C)c1nnn[n-]1 693703852 1425189213 /nfs/dbraw/zinc/18/92/13/1425189213.db2.gz IBQRZPSBIUKTGL-PHDIDXHHSA-N -1 0 167.216 0.292 10 0 ACAERM CCN(c1nnn[n-]1)[C@@H](C)COC 693740352 1425221030 /nfs/dbraw/zinc/22/10/30/1425221030.db2.gz WGZBQYFYOMWCON-LURJTMIESA-N -1 0 185.231 0.061 10 0 ACAERM CC[C@H]1COC[C@H]1N(C)c1nnn[n-]1 693657912 1425244656 /nfs/dbraw/zinc/24/46/56/1425244656.db2.gz FNABNNOISAEHPC-NKWVEPMBSA-N -1 0 197.242 0.061 10 0 ACAERM C(OC[C@H]1C[C@@H]2C[C@@H]2C1)c1nn[n-]n1 1119541403 1425335996 /nfs/dbraw/zinc/33/59/96/1425335996.db2.gz XWXMBBARWYHGGT-RNLVFQAGSA-N -1 0 194.238 0.762 10 0 ACAERM COC1CC2(C1)C[C@@H]2Nc1nnn[n-]1 953036518 1425336114 /nfs/dbraw/zinc/33/61/14/1425336114.db2.gz XRSIRAFOGABGDV-PIJYJLRNSA-N -1 0 195.226 0.179 10 0 ACAERM CCN(c1ccncc1)c1nnn[n-]1 693713296 1425370308 /nfs/dbraw/zinc/37/03/08/1425370308.db2.gz KSGOZQFEXGBOEI-UHFFFAOYSA-N -1 0 190.210 0.753 10 0 ACAERM C[C@H](CNc1nnn[n-]1)CC(F)F 693658181 1425392957 /nfs/dbraw/zinc/39/29/57/1425392957.db2.gz HKYJXXXZHOWTAN-BYPYZUCNSA-N -1 0 191.185 0.903 10 0 ACAERM Cc1n[nH]c(CNc2nnn[n-]2)c1C 716761442 1425416051 /nfs/dbraw/zinc/41/60/51/1425416051.db2.gz DKIGOVBFGLLQGP-UHFFFAOYSA-N -1 0 193.214 0.152 10 0 ACAERM COCC1CCN(c2nnn[n-]2)CC1 693717461 1425417133 /nfs/dbraw/zinc/41/71/33/1425417133.db2.gz SCPPDPRMHBSJLE-UHFFFAOYSA-N -1 0 197.242 0.063 10 0 ACAERM CCC[C@H](CCO)Nc1nnn[n-]1 716832951 1425420622 /nfs/dbraw/zinc/42/06/22/1425420622.db2.gz STNRJBCJPBESIA-ZCFIWIBFSA-N -1 0 185.231 0.163 10 0 ACAERM CC[C@@H]1CO[C@@H](C)CN1c1nnn[n-]1 693657334 1425420815 /nfs/dbraw/zinc/42/08/15/1425420815.db2.gz AAJFIZNKTNTVMN-NKWVEPMBSA-N -1 0 197.242 0.203 10 0 ACAERM C[C@H]1CCN(c2nnn[n-]2)C[C@H](C)O1 693658764 1425439864 /nfs/dbraw/zinc/43/98/64/1425439864.db2.gz KUNVQWFLQCMSII-BQBZGAKWSA-N -1 0 197.242 0.203 10 0 ACAERM C[C@H](N[C@@H](C)C(F)F)c1nn[n-]n1 228511140 1425470968 /nfs/dbraw/zinc/47/09/68/1425470968.db2.gz RRIYMUYLJIRQMG-IMJSIDKUSA-N -1 0 191.185 0.504 10 0 ACAERM CCc1nnc(Cc2nnn[n-]2)s1 702774382 1425471065 /nfs/dbraw/zinc/47/10/65/1425471065.db2.gz GDPYWZASDIONRM-UHFFFAOYSA-N -1 0 196.239 0.204 10 0 ACAERM C1CC(CONc2nnn[n-]2)C1 693662878 1425487775 /nfs/dbraw/zinc/48/77/75/1425487775.db2.gz KYPFVYVQTNRDTC-UHFFFAOYSA-N -1 0 169.188 0.343 10 0 ACAERM C[C@@H]1C[C@@H](CNc2nnn[n-]2)CCO1 693729396 1425531331 /nfs/dbraw/zinc/53/13/31/1425531331.db2.gz HWZKTXSRXAUDRQ-RQJHMYQMSA-N -1 0 197.242 0.427 10 0 ACAERM COC[C@H](Nc1nnn[n-]1)C(C)C 693659779 1425531388 /nfs/dbraw/zinc/53/13/88/1425531388.db2.gz QLONCLAGQOBTLH-LURJTMIESA-N -1 0 185.231 0.283 10 0 ACAERM CC(F)(F)CCNc1nnn[n-]1 693734485 1425617383 /nfs/dbraw/zinc/61/73/83/1425617383.db2.gz OZLNOEOFIUVFSR-UHFFFAOYSA-N -1 0 177.158 0.657 10 0 ACAERM C1C[C@H](Nc2nnn[n-]2)[C@H](C2CC2)O1 693703571 1425627126 /nfs/dbraw/zinc/62/71/26/1425627126.db2.gz BYFMUOQYINRDLX-BQBZGAKWSA-N -1 0 195.226 0.179 10 0 ACAERM CCC[C@H]1COC[C@H]1Nc1nnn[n-]1 693658869 1425643256 /nfs/dbraw/zinc/64/32/56/1425643256.db2.gz LQLZZMWJBZUDIG-NKWVEPMBSA-N -1 0 197.242 0.427 10 0 ACAERM CC[C@H](C)N(CC)c1nnn[n-]1 693713266 1425651379 /nfs/dbraw/zinc/65/13/79/1425651379.db2.gz JRGUKAVFNNULGS-LURJTMIESA-N -1 0 169.232 0.825 10 0 ACAERM CN(CCC(F)(F)F)c1nnn[n-]1 693692428 1425677343 /nfs/dbraw/zinc/67/73/43/1425677343.db2.gz WTGCSCANQYZLSA-UHFFFAOYSA-N -1 0 195.148 0.588 10 0 ACAERM CSCC[C@H](C)Nc1nnn[n-]1 693704528 1425721302 /nfs/dbraw/zinc/72/13/02/1425721302.db2.gz QBPDSYXGRLYCPP-YFKPBYRVSA-N -1 0 187.272 0.753 10 0 ACAERM CN(Cc1nn[n-]n1)Cc1ccc[nH]1 703305043 1425727498 /nfs/dbraw/zinc/72/74/98/1425727498.db2.gz MHBWDOIKSXVNCQ-UHFFFAOYSA-N -1 0 192.226 0.160 10 0 ACAERM c1cc(CCc2nn[n-]n2)sn1 719863126 1425730122 /nfs/dbraw/zinc/73/01/22/1425730122.db2.gz CLKBIGYTWXTKSK-UHFFFAOYSA-N -1 0 181.224 0.441 10 0 ACAERM CCC(O)(CC)CN(C)c1nnn[n-]1 706479079 1425740542 /nfs/dbraw/zinc/74/05/42/1425740542.db2.gz YQXRMYCFHUHDRG-UHFFFAOYSA-N -1 0 199.258 0.187 10 0 ACAERM CCCCN(CC)c1nnn[n-]1 693739506 1425769058 /nfs/dbraw/zinc/76/90/58/1425769058.db2.gz OZHHHGZZXSVLQL-UHFFFAOYSA-N -1 0 169.232 0.826 10 0 ACAERM C[C@@H]1C[C@@H](c2nn[n-]n2)[C@@H](C)O1 686408257 1425794026 /nfs/dbraw/zinc/79/40/26/1425794026.db2.gz NKESIGDNFMMRGB-HSUXUTPPSA-N -1 0 168.200 0.481 10 0 ACAERM C[C@H]1CCCC(=O)N1Cc1nn[n-]n1 685972819 1425812264 /nfs/dbraw/zinc/81/22/64/1425812264.db2.gz DPFBZANGNRIJHT-LURJTMIESA-N -1 0 195.226 0.101 10 0 ACAERM CCCSCCNc1nnn[n-]1 693754658 1425840849 /nfs/dbraw/zinc/84/08/49/1425840849.db2.gz BMSDQUZCJVZOKW-UHFFFAOYSA-N -1 0 187.272 0.755 10 0 ACAERM CC(C)OCCCNc1nnn[n-]1 693746381 1425877760 /nfs/dbraw/zinc/87/77/60/1425877760.db2.gz XARWRKNQVUIZEX-UHFFFAOYSA-N -1 0 185.231 0.427 10 0 ACAERM CC(C)O[C@H]1CCN(c2nnn[n-]2)C1 701767354 1425884877 /nfs/dbraw/zinc/88/48/77/1425884877.db2.gz AEAHCPKVKXZSDZ-ZETCQYMHSA-N -1 0 197.242 0.203 10 0 ACAERM C[C@H](CC(F)(F)F)Nc1nnn[n-]1 693754612 1425892124 /nfs/dbraw/zinc/89/21/24/1425892124.db2.gz BBDLWGROTOPEQO-GSVOUGTGSA-N -1 0 195.148 0.953 10 0 ACAERM CCS(=O)(CC)=Nc1nn[n-]n1 693738543 1425914509 /nfs/dbraw/zinc/91/45/09/1425914509.db2.gz KMMLBYBAUSJGJX-UHFFFAOYSA-N -1 0 189.244 0.339 10 0 ACAERM C[C@H]1C[C@H](N(C)c2nnn[n-]2)CCO1 721470186 1425914543 /nfs/dbraw/zinc/91/45/43/1425914543.db2.gz BGGWFLXBYIOUJR-NKWVEPMBSA-N -1 0 197.242 0.203 10 0 ACAERM CC(C)[C@@H]1COC[C@@H]1Nc1nnn[n-]1 693661111 1425914840 /nfs/dbraw/zinc/91/48/40/1425914840.db2.gz XAYQGMGKVRFBBW-BQBZGAKWSA-N -1 0 197.242 0.283 10 0 ACAERM CC[C@H]1CN(c2nnn[n-]2)[C@@H](C)CO1 693669704 1425935520 /nfs/dbraw/zinc/93/55/20/1425935520.db2.gz HUCVQIPPVJSCID-BQBZGAKWSA-N -1 0 197.242 0.203 10 0 ACAERM C(C[C@H]1CCOC1)Nc1nnn[n-]1 693757876 1425953750 /nfs/dbraw/zinc/95/37/50/1425953750.db2.gz ATLVSEXRWCGTGU-LURJTMIESA-N -1 0 183.215 0.038 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)c1ncccn1 953001246 1426022953 /nfs/dbraw/zinc/02/29/53/1426022953.db2.gz JHMXOGAKSDGDOQ-RXMQYKEDSA-N -1 0 191.198 0.163 10 0 ACAERM CO[C@@]1(C)CCCN(c2nnn[n-]2)C1 693709643 1426021568 /nfs/dbraw/zinc/02/15/68/1426021568.db2.gz GZRQLJKWDNYBOO-QMMMGPOBSA-N -1 0 197.242 0.205 10 0 ACAERM CSC[C@@H]1CCN(c2nnn[n-]2)C1 706376594 1426022831 /nfs/dbraw/zinc/02/28/31/1426022831.db2.gz JTZAYVGQXBMFAI-ZCFIWIBFSA-N -1 0 199.283 0.389 10 0 ACAERM CCCOC(=O)N[C@H](C)c1nn[n-]n1 308486734 1426061301 /nfs/dbraw/zinc/06/13/01/1426061301.db2.gz PDNZUWYOCOLKCQ-RXMQYKEDSA-N -1 0 199.214 0.397 10 0 ACAERM C1CC1[C@@H]1CC[C@@H](Cc2nn[n-]n2)O1 715474565 1426061493 /nfs/dbraw/zinc/06/14/93/1426061493.db2.gz VQIGTOOIALTQIQ-YUMQZZPRSA-N -1 0 194.238 0.700 10 0 ACAERM CC(C)(C)N(CCCO)c1nnn[n-]1 689905098 1426160627 /nfs/dbraw/zinc/16/06/27/1426160627.db2.gz VIHKCZMDSYTCBT-UHFFFAOYSA-N -1 0 199.258 0.187 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@H]1c1nn[n-]n1 686408259 1426173605 /nfs/dbraw/zinc/17/36/05/1426173605.db2.gz NKESIGDNFMMRGB-NGJCXOISSA-N -1 0 168.200 0.481 10 0 ACAERM C(Cc1nn[n-]n1)C[C@@H]1CCOC1 401064226 1426220221 /nfs/dbraw/zinc/22/02/21/1426220221.db2.gz POFUADOKUNULDU-SSDOTTSWSA-N -1 0 182.227 0.559 10 0 ACAERM CCC=C(F)C(=O)Nc1nn[n-]n1 865934870 1426221135 /nfs/dbraw/zinc/22/11/35/1426221135.db2.gz XUSIRSYNYPIMCC-ONEGZZNKSA-N -1 0 185.162 0.402 10 0 ACAERM CCC[C@H]1C[C@@H]1Nc1nnn[n-]1 693727836 1426259139 /nfs/dbraw/zinc/25/91/39/1426259139.db2.gz SXEMMBNUNUQQKW-WDSKDSINSA-N -1 0 167.216 0.800 10 0 ACAERM CCCCOCCNc1nnn[n-]1 693657409 1426331960 /nfs/dbraw/zinc/33/19/60/1426331960.db2.gz BGBXIIVDWSHDBR-UHFFFAOYSA-N -1 0 185.231 0.428 10 0 ACAERM CS[C@H](C)CCNc1nnn[n-]1 693755375 1426396287 /nfs/dbraw/zinc/39/62/87/1426396287.db2.gz IHPALJXFDWXGBK-RXMQYKEDSA-N -1 0 187.272 0.753 10 0 ACAERM COC1(C)CCN(c2nnn[n-]2)CC1 693727850 1426405632 /nfs/dbraw/zinc/40/56/32/1426405632.db2.gz VDUTUXJNWMHPPL-UHFFFAOYSA-N -1 0 197.242 0.205 10 0 ACAERM CO[C@](C)(CNc1nnn[n-]1)C1CC1 693681259 1426462029 /nfs/dbraw/zinc/46/20/29/1426462029.db2.gz VKIUJPDFEONGOB-MRVPVSSYSA-N -1 0 197.242 0.427 10 0 ACAERM FC1(F)C[C@@H]1OCCc1nn[n-]n1 688998757 1426464521 /nfs/dbraw/zinc/46/45/21/1426464521.db2.gz PPBPQXCVPRICFX-BYPYZUCNSA-N -1 0 190.153 0.166 10 0 ACAERM C1CC1[C@H]1C[C@@H]1CNc1nnn[n-]1 698395033 1426493782 /nfs/dbraw/zinc/49/37/82/1426493782.db2.gz CYTHAYZUWVTSBX-RNFRBKRXSA-N -1 0 179.227 0.658 10 0 ACAERM CC[C@@H]1COC[C@@H]1N(C)c1nnn[n-]1 693657923 1426495964 /nfs/dbraw/zinc/49/59/64/1426495964.db2.gz FNABNNOISAEHPC-RQJHMYQMSA-N -1 0 197.242 0.061 10 0 ACAERM Cc1cnc([C@H](C)Nc2nnn[n-]2)o1 693756739 1426499934 /nfs/dbraw/zinc/49/99/34/1426499934.db2.gz RKDLHSAIZGYPRT-YFKPBYRVSA-N -1 0 194.198 0.669 10 0 ACAERM C[C@H](Nc1nnn[n-]1)c1ccns1 716384873 1426502179 /nfs/dbraw/zinc/50/21/79/1426502179.db2.gz JQUGXCVFPJCHBT-BYPYZUCNSA-N -1 0 196.239 0.829 10 0 ACAERM CO[C@H]1CCN(c2nnn[n-]2)[C@@H](C)C1 693709715 1426503430 /nfs/dbraw/zinc/50/34/30/1426503430.db2.gz HVOINQYSZGLSOF-BQBZGAKWSA-N -1 0 197.242 0.203 10 0 ACAERM C1CS[C@H](Cc2nn[n-]n2)C1 715888203 1426510039 /nfs/dbraw/zinc/51/00/39/1426510039.db2.gz XSINXXCGUMHUKK-YFKPBYRVSA-N -1 0 170.241 0.638 10 0 ACAERM C[C@@H]1C[C@@H](N(C)c2nnn[n-]2)[C@@H](C)O1 693750603 1426561005 /nfs/dbraw/zinc/56/10/05/1426561005.db2.gz KFAFBNYNOWFOQJ-FSDSQADBSA-N -1 0 197.242 0.202 10 0 ACAERM C[C@H]1C[C@@H](N(C)c2nnn[n-]2)CCO1 721470184 1426569531 /nfs/dbraw/zinc/56/95/31/1426569531.db2.gz BGGWFLXBYIOUJR-BQBZGAKWSA-N -1 0 197.242 0.203 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)c1ccns1 716384875 1426578846 /nfs/dbraw/zinc/57/88/46/1426578846.db2.gz JQUGXCVFPJCHBT-SCSAIBSYSA-N -1 0 196.239 0.829 10 0 ACAERM C1C[C@@H]2C[C@H](Cc3nn[n-]n3)O[C@@H]2C1 720837054 1426587508 /nfs/dbraw/zinc/58/75/08/1426587508.db2.gz VQVCPNRPICYNLG-BWZBUEFSSA-N -1 0 194.238 0.700 10 0 ACAERM FCC[C@H]1CCCN(c2nnn[n-]2)C1 693661030 1426593379 /nfs/dbraw/zinc/59/33/79/1426593379.db2.gz VPYPNZVEVHEKAP-SSDOTTSWSA-N -1 0 199.233 0.776 10 0 ACAERM CC(C)C[C@H](C)C(=O)Nc1nn[n-]n1 680928446 1426612412 /nfs/dbraw/zinc/61/24/12/1426612412.db2.gz CINPADUSKBWCMN-LURJTMIESA-N -1 0 197.242 0.820 10 0 ACAERM C[C@@H](CCCO)CNc1nnn[n-]1 693703606 1426663983 /nfs/dbraw/zinc/66/39/83/1426663983.db2.gz DYIIAFABAQCGAV-LURJTMIESA-N -1 0 185.231 0.020 10 0 ACAERM C1CC[C@@H]2CN(c3nnn[n-]3)[C@@H]2CC1 707212894 1426669573 /nfs/dbraw/zinc/66/95/73/1426669573.db2.gz CBCIHXLZLMKRRN-HTQZYQBOSA-N -1 0 193.254 0.969 10 0 ACAERM CCC[C@@H]1COC[C@@H]1Nc1nnn[n-]1 693658876 1426691629 /nfs/dbraw/zinc/69/16/29/1426691629.db2.gz LQLZZMWJBZUDIG-RQJHMYQMSA-N -1 0 197.242 0.427 10 0 ACAERM C1CC[C@@H](CCNc2nnn[n-]2)OC1 693758218 1426740152 /nfs/dbraw/zinc/74/01/52/1426740152.db2.gz GPAYGRBRUHSUSN-ZETCQYMHSA-N -1 0 197.242 0.571 10 0 ACAERM CO[C@@H]1CN(c2nnn[n-]2)CC[C@H]1C 693733065 1426769556 /nfs/dbraw/zinc/76/95/56/1426769556.db2.gz IELVGJDGWXOTFG-RNFRBKRXSA-N -1 0 197.242 0.061 10 0 ACAERM C[C@H](NC(=O)C1(C)CC1)c1nn[n-]n1 306379643 1426783097 /nfs/dbraw/zinc/78/30/97/1426783097.db2.gz QKDBATOBHKJVFK-YFKPBYRVSA-N -1 0 195.226 0.177 10 0 ACAERM C[C@]12CCCC[C@@H]1CN2c1nnn[n-]1 707198878 1426790556 /nfs/dbraw/zinc/79/05/56/1426790556.db2.gz ABLPRODGPPNBSL-APPZFPTMSA-N -1 0 193.254 0.969 10 0 ACAERM COC1(CNc2nnn[n-]2)CCC1 693682066 1426795145 /nfs/dbraw/zinc/79/51/45/1426795145.db2.gz DSHXSUWWQYFCNL-UHFFFAOYSA-N -1 0 183.215 0.181 10 0 ACAERM C1CC(COCCc2nn[n-]n2)C1 690363974 1426810073 /nfs/dbraw/zinc/81/00/73/1426810073.db2.gz UPVDQGBRVKNPQU-UHFFFAOYSA-N -1 0 182.227 0.559 10 0 ACAERM CCCCCN(C)c1nnn[n-]1 693749455 1426823290 /nfs/dbraw/zinc/82/32/90/1426823290.db2.gz GLFBIRQOUBLNMK-UHFFFAOYSA-N -1 0 169.232 0.826 10 0 ACAERM CCCOC(=O)N[C@@H](C)c1nn[n-]n1 308486735 1426871361 /nfs/dbraw/zinc/87/13/61/1426871361.db2.gz PDNZUWYOCOLKCQ-YFKPBYRVSA-N -1 0 199.214 0.397 10 0 ACAERM C[C@@H](CO)CCCNc1nnn[n-]1 693705340 1426875308 /nfs/dbraw/zinc/87/53/08/1426875308.db2.gz ZGVGPNYHCJSKRB-ZCFIWIBFSA-N -1 0 185.231 0.020 10 0 ACAERM CCCN(c1nnn[n-]1)[C@H]1CCOC1 693731839 1426886318 /nfs/dbraw/zinc/88/63/18/1426886318.db2.gz ZCLLBFXINRXXOD-ZETCQYMHSA-N -1 0 197.242 0.205 10 0 ACAERM CC=CC(=O)N(CC)Cc1nn[n-]n1 707546686 1426890642 /nfs/dbraw/zinc/89/06/42/1426890642.db2.gz XQCYRTTYIWMIGS-HYXAFXHYSA-N -1 0 195.226 0.124 10 0 ACAERM OCCCCCCNc1nnn[n-]1 693681403 1426890820 /nfs/dbraw/zinc/89/08/20/1426890820.db2.gz XKMHQOVCZOXOGE-UHFFFAOYSA-N -1 0 185.231 0.164 10 0 ACAERM CC=CC(=O)N(C)[C@@H](C)c1nn[n-]n1 707211043 1426916886 /nfs/dbraw/zinc/91/68/86/1426916886.db2.gz PYBDEELOUZHDEB-OVCGOVNKSA-N -1 0 195.226 0.295 10 0 ACAERM CSC1CC(Nc2nnn[n-]2)C1 707233017 1426956231 /nfs/dbraw/zinc/95/62/31/1426956231.db2.gz BPFGMJYVOGEZOM-UHFFFAOYSA-N -1 0 185.256 0.506 10 0 ACAERM CC(C)[C@@H](C)N(C)c1nnn[n-]1 693692518 1426992832 /nfs/dbraw/zinc/99/28/32/1426992832.db2.gz ZXBADSONWWZBJG-ZCFIWIBFSA-N -1 0 169.232 0.680 10 0 ACAERM CO[C@@H](CNc1nnn[n-]1)C1CCC1 693713416 1427010609 /nfs/dbraw/zinc/01/06/09/1427010609.db2.gz AOILXVJHKMYHPB-ZETCQYMHSA-N -1 0 197.242 0.427 10 0 ACAERM CCC(CC)N(C)c1nnn[n-]1 693692417 1427064455 /nfs/dbraw/zinc/06/44/55/1427064455.db2.gz WEIAMUYGMPWBPI-UHFFFAOYSA-N -1 0 169.232 0.825 10 0 ACAERM CCN(CC)c1nnn[n-]1 5573345 1427069011 /nfs/dbraw/zinc/06/90/11/1427069011.db2.gz MXNXXDDUEBGZAN-UHFFFAOYSA-N -1 0 141.178 0.046 10 0 ACAERM C1CC1[C@@H]1C[C@@H]1CNc1nnn[n-]1 698395034 1427072621 /nfs/dbraw/zinc/07/26/21/1427072621.db2.gz CYTHAYZUWVTSBX-RQJHMYQMSA-N -1 0 179.227 0.658 10 0 ACAERM CO[C@H](C)[C@@H](C)[NH2+][C@H](C)c1nnn[n-]1 252964296 1427093040 /nfs/dbraw/zinc/09/30/40/1427093040.db2.gz WNKQDYKXLWSPIN-FSDSQADBSA-N -1 0 199.258 0.274 10 0 ACAERM O=C(Nc1nn[n-]n1)NC1CCCC1 709919927 1427097904 /nfs/dbraw/zinc/09/79/04/1427097904.db2.gz NWTSVJBUQMWBAV-UHFFFAOYSA-N -1 0 196.214 0.264 10 0 ACAERM FC(F)(F)OCCCc1nn[n-]n1 713423199 1427098819 /nfs/dbraw/zinc/09/88/19/1427098819.db2.gz LJNOLNLKAHTWFE-UHFFFAOYSA-N -1 0 196.132 0.669 10 0 ACAERM C[C@H]1CCC[C@H](CNc2nnn[n-]2)O1 693744052 1427111939 /nfs/dbraw/zinc/11/19/39/1427111939.db2.gz CNWIWONQZXUSTK-NKWVEPMBSA-N -1 0 197.242 0.569 10 0 ACAERM CCN(c1nnn[n-]1)C1CCCC1 693691254 1427119626 /nfs/dbraw/zinc/11/96/26/1427119626.db2.gz FTPGIMIGQLFGTH-UHFFFAOYSA-N -1 0 181.243 0.969 10 0 ACAERM CN(C[C@H]1C[C@H]1C1CC1)c1nnn[n-]1 698404624 1427134001 /nfs/dbraw/zinc/13/40/01/1427134001.db2.gz YFCHUAHAWWQFAA-SFYZADRCSA-N -1 0 193.254 0.682 10 0 ACAERM C1CC12C[C@@H]2Nc1nnn[n-]1 715554815 1427141564 /nfs/dbraw/zinc/14/15/64/1427141564.db2.gz LWFGNCPWKQDIAH-BYPYZUCNSA-N -1 0 151.173 0.164 10 0 ACAERM CCC(=O)NCCCCc1nn[n-]n1 708129290 1427172749 /nfs/dbraw/zinc/17/27/49/1427172749.db2.gz OLHQEYCPLLIAEI-UHFFFAOYSA-N -1 0 197.242 0.049 10 0 ACAERM CC[C@H]1OCC[C@H]1CNc1nnn[n-]1 693704520 1427182385 /nfs/dbraw/zinc/18/23/85/1427182385.db2.gz QAESWMDIXFYQKT-NKWVEPMBSA-N -1 0 197.242 0.427 10 0 ACAERM CCN(CC1CCC1)c1nnn[n-]1 693658560 1427190287 /nfs/dbraw/zinc/19/02/87/1427190287.db2.gz IYUODFYKHIBPOQ-UHFFFAOYSA-N -1 0 181.243 0.826 10 0 ACAERM CCO[C@@H]1CCCN(c2nnn[n-]2)C1 693738617 1427205843 /nfs/dbraw/zinc/20/58/43/1427205843.db2.gz LGMFAAHROLXTNZ-SSDOTTSWSA-N -1 0 197.242 0.205 10 0 ACAERM CC(C)(C)C=CC(=O)Nc1nn[n-]n1 736152533 1427230807 /nfs/dbraw/zinc/23/08/07/1427230807.db2.gz JRYWMRWNVDASSK-SNAWJCMRSA-N -1 0 195.226 0.741 10 0 ACAERM CN(CC(C)(C)C)c1nnn[n-]1 693666501 1427251161 /nfs/dbraw/zinc/25/11/61/1427251161.db2.gz JVVOUTYRJMLBKR-UHFFFAOYSA-N -1 0 169.232 0.682 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)[C@H]1CCCOC1 693682647 1427251490 /nfs/dbraw/zinc/25/14/90/1427251490.db2.gz FTBAPSLNSYRPCT-RQJHMYQMSA-N -1 0 197.242 0.427 10 0 ACAERM C=CC(=O)N[C@@H](CCC)c1nn[n-]n1 703788400 1427307062 /nfs/dbraw/zinc/30/70/62/1427307062.db2.gz WXNKEIBYRNVHCK-LURJTMIESA-N -1 0 195.226 0.343 10 0 ACAERM CC(C)CCOCCNc1nnn[n-]1 693659704 1427350015 /nfs/dbraw/zinc/35/00/15/1427350015.db2.gz QBEKCZXUUONQAB-UHFFFAOYSA-N -1 0 199.258 0.674 10 0 ACAERM Oc1c(F)cccc1Nc1nnn[n-]1 707924204 1427363291 /nfs/dbraw/zinc/36/32/91/1427363291.db2.gz CNEBRKVGZNHCLG-UHFFFAOYSA-N -1 0 195.157 0.788 10 0 ACAERM CO[C@H](C1CC1)[C@H](C)Nc1nnn[n-]1 693732436 1427410264 /nfs/dbraw/zinc/41/02/64/1427410264.db2.gz FOTRPGJZHXJIJR-FSPLSTOPSA-N -1 0 197.242 0.425 10 0 ACAERM C1CC[C@H]2[C@H](CC1)CN2c1nnn[n-]1 707212898 1427422404 /nfs/dbraw/zinc/42/24/04/1427422404.db2.gz CBCIHXLZLMKRRN-SFYZADRCSA-N -1 0 193.254 0.969 10 0 ACAERM C[C@@H]1CCC[C@@H](CNc2nnn[n-]2)O1 693744061 1427487351 /nfs/dbraw/zinc/48/73/51/1427487351.db2.gz CNWIWONQZXUSTK-RQJHMYQMSA-N -1 0 197.242 0.569 10 0 ACAERM Cc1cn(Cc2nn[n-]n2)c(C)n1 715098632 1427496119 /nfs/dbraw/zinc/49/61/19/1427496119.db2.gz QKUAKZTXDIAWND-UHFFFAOYSA-N -1 0 178.199 0.061 10 0 ACAERM C1CC[C@H]2CN(c3nnn[n-]3)[C@H]2CC1 707213119 1427534304 /nfs/dbraw/zinc/53/43/04/1427534304.db2.gz CBCIHXLZLMKRRN-YUMQZZPRSA-N -1 0 193.254 0.969 10 0 ACAERM CC(C)(C)[C@@H](CO)Nc1nnn[n-]1 703422919 1427577204 /nfs/dbraw/zinc/57/72/04/1427577204.db2.gz NSRZJOZALZIUBC-RXMQYKEDSA-N -1 0 185.231 0.019 10 0 ACAERM CC[C@H](CSC)Nc1nnn[n-]1 693730113 1427590217 /nfs/dbraw/zinc/59/02/17/1427590217.db2.gz MPJNRVKVFKLFHO-RXMQYKEDSA-N -1 0 187.272 0.753 10 0 ACAERM COC[C@H](C)Cc1nn[n-]n1 404117725 1427597430 /nfs/dbraw/zinc/59/74/30/1427597430.db2.gz GIUUXXUYFSMPPK-RXMQYKEDSA-N -1 0 156.189 0.025 10 0 ACAERM C[C@H](NC(=O)c1nnn[n-]1)C1(C)CC1 706270459 1427605638 /nfs/dbraw/zinc/60/56/38/1427605638.db2.gz OLRHOXCFVNDLHH-YFKPBYRVSA-N -1 0 195.226 0.118 10 0 ACAERM CCC[C@@]1(Nc2nnn[n-]2)CCOC1 693680705 1427609829 /nfs/dbraw/zinc/60/98/29/1427609829.db2.gz RUJSNUDPPAWOTF-MRVPVSSYSA-N -1 0 197.242 0.571 10 0 ACAERM c1cncc(CNc2nnn[n-]2)c1 8701834 1427632793 /nfs/dbraw/zinc/63/27/93/1427632793.db2.gz FQNCLIIHVXWOOL-UHFFFAOYSA-N -1 0 176.183 0.207 10 0 ACAERM CCCN(C)c1nnn[n-]1 225681146 1427637123 /nfs/dbraw/zinc/63/71/23/1427637123.db2.gz KDQXVHSUEQBNEE-UHFFFAOYSA-N -1 0 141.178 0.046 10 0 ACAERM CC1(C)OCC[C@H]1CNc1nnn[n-]1 693144661 1427641555 /nfs/dbraw/zinc/64/15/55/1427641555.db2.gz KAXFHZIFUBKQKF-LURJTMIESA-N -1 0 197.242 0.427 10 0 ACAERM C1CC1[C@@H]1C[C@H]1Nc1nnn[n-]1 716993591 1427646024 /nfs/dbraw/zinc/64/60/24/1427646024.db2.gz JDPTWUQSIODUOW-NTSWFWBYSA-N -1 0 165.200 0.410 10 0 ACAERM CCOC[C@@H]1CCN(c2nnn[n-]2)C1 707596185 1427649679 /nfs/dbraw/zinc/64/96/79/1427649679.db2.gz MPOUNFIAFCTYTO-SSDOTTSWSA-N -1 0 197.242 0.063 10 0 ACAERM CO[C@@H]1CN(c2nnn[n-]2)CC[C@@H]1C 693733062 1427649868 /nfs/dbraw/zinc/64/98/68/1427649868.db2.gz IELVGJDGWXOTFG-NKWVEPMBSA-N -1 0 197.242 0.061 10 0 ACAERM CCN(c1nnn[n-]1)[C@H](C)COC 693740357 1427666730 /nfs/dbraw/zinc/66/67/30/1427666730.db2.gz WGZBQYFYOMWCON-ZCFIWIBFSA-N -1 0 185.231 0.061 10 0 ACAERM CC[C@H]1CO[C@H](C)CN1c1nnn[n-]1 693657341 1427695302 /nfs/dbraw/zinc/69/53/02/1427695302.db2.gz AAJFIZNKTNTVMN-RQJHMYQMSA-N -1 0 197.242 0.203 10 0 ACAERM CSCCCN(C)c1nnn[n-]1 693758124 1427721742 /nfs/dbraw/zinc/72/17/42/1427721742.db2.gz CGDXRDPIAUIMKQ-UHFFFAOYSA-N -1 0 187.272 0.389 10 0 ACAERM CN(C[C@@H]1C[C@@H]1C1CC1)c1nnn[n-]1 698404622 1427780070 /nfs/dbraw/zinc/78/00/70/1427780070.db2.gz YFCHUAHAWWQFAA-JGVFFNPUSA-N -1 0 193.254 0.682 10 0 ACAERM C[C@H](Nc1nnn[n-]1)[C@H]1CCCCO1 693704514 1427793936 /nfs/dbraw/zinc/79/39/36/1427793936.db2.gz PXQLQLJDOKVFFY-NKWVEPMBSA-N -1 0 197.242 0.569 10 0 ACAERM CC[C@@H](C)NC(=O)Nc1nn[n-]n1 709921125 1427795522 /nfs/dbraw/zinc/79/55/22/1427795522.db2.gz TYGODFVIVAOCCV-SCSAIBSYSA-N -1 0 184.203 0.120 10 0 ACAERM CO[C@]1(c2nn[n-]n2)CCSC1 719649599 1427848742 /nfs/dbraw/zinc/84/87/42/1427848742.db2.gz RRPXIOHZJXHQJN-ZCFIWIBFSA-N -1 0 186.240 0.178 10 0 ACAERM C1CSCN(Cc2nn[n-]n2)C1 687714755 1427879336 /nfs/dbraw/zinc/87/93/36/1427879336.db2.gz NQLBMRPZCSHMJQ-UHFFFAOYSA-N -1 0 185.256 0.096 10 0 ACAERM CC[C@@H]1C[C@@H]1Cc1nn[n-]n1 723131742 1427882976 /nfs/dbraw/zinc/88/29/76/1427882976.db2.gz QUVQUQUZUXTNTF-PHDIDXHHSA-N -1 0 152.201 0.788 10 0 ACAERM CC(C)[C@H]1C[C@@H]1C(=O)Nc1nn[n-]n1 681278583 1427901186 /nfs/dbraw/zinc/90/11/86/1427901186.db2.gz GDDPGPFVKLXRNE-RITPCOANSA-N -1 0 195.226 0.430 10 0 ACAERM C[C@@H](c1nn[n-]n1)[C@H]1CCCO1 720234721 1427906777 /nfs/dbraw/zinc/90/67/77/1427906777.db2.gz QMNGWIMWQOJVAU-PHDIDXHHSA-N -1 0 168.200 0.482 10 0 ACAERM C[C@@H](NC(=O)c1nnn[n-]1)C1(C)CC1 706270453 1427918753 /nfs/dbraw/zinc/91/87/53/1427918753.db2.gz OLRHOXCFVNDLHH-RXMQYKEDSA-N -1 0 195.226 0.118 10 0 ACAERM CCCC(C)=CC(=O)Nc1nn[n-]n1 736151381 1427939266 /nfs/dbraw/zinc/93/92/66/1427939266.db2.gz ANGLKGSHIKMWSL-AATRIKPKSA-N -1 0 195.226 0.885 10 0 ACAERM Cc1cncc(CCc2nnn[n-]2)n1 402585305 1427949804 /nfs/dbraw/zinc/94/98/04/1427949804.db2.gz HNIGMXVEIOTKIG-UHFFFAOYSA-N -1 0 190.210 0.083 10 0 ACAERM CCN(c1nnn[n-]1)C1CCOCC1 716483105 1427949857 /nfs/dbraw/zinc/94/98/57/1427949857.db2.gz CCYRSLAHCFCGHT-UHFFFAOYSA-N -1 0 197.242 0.205 10 0 ACAERM CO[C@H](C)CN(C)[C@H](C)c1nn[n-]n1 687716043 1427956981 /nfs/dbraw/zinc/95/69/81/1427956981.db2.gz SKKAHOJJDBZBNP-RNFRBKRXSA-N -1 0 199.258 0.227 10 0 ACAERM COCC(C)(C)Cc1nn[n-]n1 712611144 1427957221 /nfs/dbraw/zinc/95/72/21/1427957221.db2.gz VEVYDFMFXJLUDG-UHFFFAOYSA-N -1 0 170.216 0.415 10 0 ACAERM CCN(c1nnn[n-]1)[C@@H]1CCCOC1 693732418 1427974848 /nfs/dbraw/zinc/97/48/48/1427974848.db2.gz FIDFPYBIOQQVSA-SSDOTTSWSA-N -1 0 197.242 0.205 10 0 ACAERM C[C@H](N(C)c1nnn[n-]1)C1(C)CC1 693658239 1427979076 /nfs/dbraw/zinc/97/90/76/1427979076.db2.gz IFFBBZSYCFLDCA-LURJTMIESA-N -1 0 181.243 0.825 10 0 ACAERM CO[C@@H]1CCN(c2nnn[n-]2)[C@H](C)C1 693709717 1427982116 /nfs/dbraw/zinc/98/21/16/1427982116.db2.gz HVOINQYSZGLSOF-RNFRBKRXSA-N -1 0 197.242 0.203 10 0 ACAERM O=C1CCC[C@H](OCc2nn[n-]n2)C1 712723742 1428036725 /nfs/dbraw/zinc/03/67/25/1428036725.db2.gz QFBPLPUSQWRHHT-ZETCQYMHSA-N -1 0 196.210 0.228 10 0 ACAERM CC[C@H](C[C@@H](C)O)Nc1nnn[n-]1 716831375 1428045224 /nfs/dbraw/zinc/04/52/24/1428045224.db2.gz LTQMVGSSWNADAN-PHDIDXHHSA-N -1 0 185.231 0.161 10 0 ACAERM O[C@H]1CCCC[C@H]1CNc1nnn[n-]1 693757571 1428067466 /nfs/dbraw/zinc/06/74/66/1428067466.db2.gz XCYYZXYLCKIYLL-BQBZGAKWSA-N -1 0 197.242 0.163 10 0 ACAERM CC(C)(C)OCCNc1nnn[n-]1 693718180 1428093123 /nfs/dbraw/zinc/09/31/23/1428093123.db2.gz WDCWXOGOSPPWPN-UHFFFAOYSA-N -1 0 185.231 0.427 10 0 ACAERM c1nscc1CNc1nnn[n-]1 687233142 1428126738 /nfs/dbraw/zinc/12/67/38/1428126738.db2.gz GUEANAQNOFKMLY-UHFFFAOYSA-N -1 0 182.212 0.268 10 0 ACAERM FC1(F)C[C@@H]1CNc1nnn[n-]1 717401521 1428132230 /nfs/dbraw/zinc/13/22/30/1428132230.db2.gz NWIJWTUSIVDQLP-GSVOUGTGSA-N -1 0 175.142 0.267 10 0 ACAERM CO[C@H]1C[C@H](Nc2nnn[n-]2)C1(C)C 693675510 1428145044 /nfs/dbraw/zinc/14/50/44/1428145044.db2.gz BMUVYUXDJOUULC-WDSKDSINSA-N -1 0 197.242 0.425 10 0 ACAERM C=CC=CCCNC(=O)c1nnn[n-]1 713470075 1428254152 /nfs/dbraw/zinc/25/41/52/1428254152.db2.gz FDNMDYWHSYFKEK-ARJAWSKDSA-N -1 0 193.210 0.062 10 0 ACAERM C[C@H]1CC(Nc2nnn[n-]2)C[C@H](C)O1 694814746 1428275548 /nfs/dbraw/zinc/27/55/48/1428275548.db2.gz JLQDVOIBYPUCTI-WDSKDSINSA-N -1 0 197.242 0.568 10 0 ACAERM CN(Cc1cccs1)c1nnn[n-]1 693658854 1428309760 /nfs/dbraw/zinc/30/97/60/1428309760.db2.gz LKNXCAVNLXNHHZ-UHFFFAOYSA-N -1 0 195.251 0.898 10 0 ACAERM C[C@H]1CCC[C@@H](C)N1Nc1nnn[n-]1 693662804 1428365969 /nfs/dbraw/zinc/36/59/69/1428365969.db2.gz JDPQADLPBAIGDL-KNVOCYPGSA-N -1 0 196.258 0.790 10 0 ACAERM CC[C@@H](Nc1nnn[n-]1)c1ncc[nH]1 693678144 1428406575 /nfs/dbraw/zinc/40/65/75/1428406575.db2.gz QBENRCQORNVEKL-RXMQYKEDSA-N -1 0 193.214 0.486 10 0 ACAERM CN(c1nnn[n-]1)C1(C)CCCC1 720639731 1428428860 /nfs/dbraw/zinc/42/88/60/1428428860.db2.gz FIHWLHZMZGBXMJ-UHFFFAOYSA-N -1 0 181.243 0.969 10 0 ACAERM CC1(C)C[C@@H]1Cc1nn[n-]n1 722858338 1428696074 /nfs/dbraw/zinc/69/60/74/1428696074.db2.gz UQUFYRGAQRLDGN-YFKPBYRVSA-N -1 0 152.201 0.788 10 0 ACAERM C[C@@H]1CCC[C@H](CNc2nnn[n-]2)O1 693744056 1428721361 /nfs/dbraw/zinc/72/13/61/1428721361.db2.gz CNWIWONQZXUSTK-RNFRBKRXSA-N -1 0 197.242 0.569 10 0 ACAERM Cc1ccc(CN(C)c2nnn[n-]2)o1 693658224 1428735078 /nfs/dbraw/zinc/73/50/78/1428735078.db2.gz HSXKUQXGPVMNED-UHFFFAOYSA-N -1 0 193.210 0.738 10 0 ACAERM C1CC1CN(c1nnn[n-]1)C1CC1 693666671 1428745651 /nfs/dbraw/zinc/74/56/51/1428745651.db2.gz PVHNRCFNEGDAPT-UHFFFAOYSA-N -1 0 179.227 0.579 10 0 ACAERM CC1(CCNC(=O)c2nnn[n-]2)CC1 698088216 1428790169 /nfs/dbraw/zinc/79/01/69/1428790169.db2.gz NQUVQPVVMCUEHA-UHFFFAOYSA-N -1 0 195.226 0.120 10 0 ACAERM C[C@@H]1CC[C@@H](C)N1C(=O)c1nnn[n-]1 706995735 1428833523 /nfs/dbraw/zinc/83/35/23/1428833523.db2.gz IGQVEMBUMYUKJD-PHDIDXHHSA-N -1 0 195.226 0.213 10 0 ACAERM CO[C@H]1C[C@@H](CNc2nnn[n-]2)C1 709172347 1428845931 /nfs/dbraw/zinc/84/59/31/1428845931.db2.gz USDUSQLQFRUMJI-OLQVQODUSA-N -1 0 183.215 0.037 10 0 ACAERM CC[C@@H](C)CCNC(=O)c1nn[n-]n1 710224683 1428890701 /nfs/dbraw/zinc/89/07/01/1428890701.db2.gz AKFMGJHHRYBLAL-ZCFIWIBFSA-N -1 0 197.242 0.366 10 0 ACAERM CCCc1c(C)nc2nn[n-]n2c1=O 138032293 1428895376 /nfs/dbraw/zinc/89/53/76/1428895376.db2.gz QGDUXWLCQQEFFV-UHFFFAOYSA-N -1 0 193.210 0.074 10 0 ACAERM CSC[C@@H](C)N(C)c1nnn[n-]1 693757335 1428911997 /nfs/dbraw/zinc/91/19/97/1428911997.db2.gz UYLLTFAYILHKEV-RXMQYKEDSA-N -1 0 187.272 0.387 10 0 ACAERM O=C(Nc1nn[n-]n1)N1CCCCC1 709922097 1428938156 /nfs/dbraw/zinc/93/81/56/1428938156.db2.gz XGQASWXUVPUTPT-UHFFFAOYSA-N -1 0 196.214 0.218 10 0 ACAERM COC[C@@H](C)[C@@H](C)Nc1nnn[n-]1 693731528 1428969304 /nfs/dbraw/zinc/96/93/04/1428969304.db2.gz VZLNIHFKZZESMA-PHDIDXHHSA-N -1 0 185.231 0.283 10 0 ACAERM CCC[C@@H](CNc1nnn[n-]1)OC 693680687 1428973997 /nfs/dbraw/zinc/97/39/97/1428973997.db2.gz RCFAUGNRJMRWKE-LURJTMIESA-N -1 0 185.231 0.427 10 0 ACAERM CC[C@H]1OCC[C@@H]1CNc1nnn[n-]1 693704523 1428994887 /nfs/dbraw/zinc/99/48/87/1428994887.db2.gz QAESWMDIXFYQKT-RNFRBKRXSA-N -1 0 197.242 0.427 10 0 ACAERM CC(C)COCCNc1nnn[n-]1 693727766 1428998678 /nfs/dbraw/zinc/99/86/78/1428998678.db2.gz IZKLXKOSPGCSFS-UHFFFAOYSA-N -1 0 185.231 0.284 10 0 ACAERM C[C@]1(CNc2nnn[n-]2)CCCCO1 953001740 1429002163 /nfs/dbraw/zinc/00/21/63/1429002163.db2.gz SRGDRUSATCVWGA-MRVPVSSYSA-N -1 0 197.242 0.571 10 0 ACAERM C1CC1CN(CC1CC1)c1nnn[n-]1 693710700 1429058360 /nfs/dbraw/zinc/05/83/60/1429058360.db2.gz NNLMCQNCBKBRJL-UHFFFAOYSA-N -1 0 193.254 0.826 10 0 ACAERM C[N@@H+]1CCCC[C@H]1c1nnn[n-]1 95189064 1429158571 /nfs/dbraw/zinc/15/85/71/1429158571.db2.gz SCKBWWHECDGVCG-LURJTMIESA-N -1 0 167.216 0.357 10 0 ACAERM C1CS[C@@H](Cc2nn[n-]n2)C1 715888200 1429176122 /nfs/dbraw/zinc/17/61/22/1429176122.db2.gz XSINXXCGUMHUKK-RXMQYKEDSA-N -1 0 170.241 0.638 10 0 ACAERM CN(C[C@H]1CCCS1)c1nnn[n-]1 718117866 1429197230 /nfs/dbraw/zinc/19/72/30/1429197230.db2.gz IUBUNJDAUGYXAR-ZCFIWIBFSA-N -1 0 199.283 0.532 10 0 ACAERM CCN(C(=O)c1nnn[n-]1)C1CCC1 706753436 1429259024 /nfs/dbraw/zinc/25/90/24/1429259024.db2.gz ZNWHKAPMDOBSMB-UHFFFAOYSA-N -1 0 195.226 0.214 10 0 ACAERM C[C@@]12CCCC[C@@H]1CN2c1nnn[n-]1 707198887 1429259724 /nfs/dbraw/zinc/25/97/24/1429259724.db2.gz ABLPRODGPPNBSL-VXNVDRBHSA-N -1 0 193.254 0.969 10 0 ACAERM C[C@H]1CC[C@H](N(C)c2nnn[n-]2)CO1 693657387 1429264183 /nfs/dbraw/zinc/26/41/83/1429264183.db2.gz ASPDRUYUKKIAPA-BQBZGAKWSA-N -1 0 197.242 0.203 10 0 ACAERM CCC1(Nc2nnn[n-]2)CCOCC1 693705375 1429286676 /nfs/dbraw/zinc/28/66/76/1429286676.db2.gz ZXKPYOYIKVRWEQ-UHFFFAOYSA-N -1 0 197.242 0.571 10 0 ACAERM C[C@H](Nc1nnn[n-]1)C1CCOCC1 693666642 1429297173 /nfs/dbraw/zinc/29/71/73/1429297173.db2.gz NYANQPYFABKPIT-LURJTMIESA-N -1 0 197.242 0.427 10 0 ACAERM CN(Cc1ccsn1)c1nnn[n-]1 705776308 1429314173 /nfs/dbraw/zinc/31/41/73/1429314173.db2.gz OXYIVEQMGIIPMP-UHFFFAOYSA-N -1 0 196.239 0.293 10 0 ACAERM c1nc(CCNc2nnn[n-]2)cs1 693713210 1429322988 /nfs/dbraw/zinc/32/29/88/1429322988.db2.gz HHACXYWIEGOQGP-UHFFFAOYSA-N -1 0 196.239 0.311 10 0 ACAERM C(Nc1nnn[n-]1)C1C2(CC2)C12CC2 716567215 1429330987 /nfs/dbraw/zinc/33/09/87/1429330987.db2.gz SKMRYUFDOQHHAF-UHFFFAOYSA-N -1 0 191.238 0.802 10 0 ACAERM C[C@H](CCCO)CNc1nnn[n-]1 693703607 1429349714 /nfs/dbraw/zinc/34/97/14/1429349714.db2.gz DYIIAFABAQCGAV-ZCFIWIBFSA-N -1 0 185.231 0.020 10 0 ACAERM C[C@@H]1C[C@H](N(C)c2nnn[n-]2)CCO1 721470187 1429366003 /nfs/dbraw/zinc/36/60/03/1429366003.db2.gz BGGWFLXBYIOUJR-RNFRBKRXSA-N -1 0 197.242 0.203 10 0 ACAERM CC1(C)CC[C@@H](CNc2nnn[n-]2)O1 693731775 1429371598 /nfs/dbraw/zinc/37/15/98/1429371598.db2.gz XVSTUIXRPGISJH-LURJTMIESA-N -1 0 197.242 0.569 10 0 ACAERM CO[C@@]1(c2nn[n-]n2)CCSC1 719649598 1429373477 /nfs/dbraw/zinc/37/34/77/1429373477.db2.gz RRPXIOHZJXHQJN-LURJTMIESA-N -1 0 186.240 0.178 10 0 ACAERM CC[C@H]1CN(c2nnn[n-]2)C[C@H](C)O1 689099646 1429388542 /nfs/dbraw/zinc/38/85/42/1429388542.db2.gz YBSCOBFDIFKXOV-BQBZGAKWSA-N -1 0 197.242 0.203 10 0 ACAERM C[C@H](Nc1nnn[n-]1)[C@@H]1CCCOC1 693682643 1429429588 /nfs/dbraw/zinc/42/95/88/1429429588.db2.gz FTBAPSLNSYRPCT-NKWVEPMBSA-N -1 0 197.242 0.427 10 0 ACAERM C/C=C(/COC(C)=O)C(=O)[O-] 201031713 560036390 /nfs/dbraw/zinc/03/63/90/560036390.db2.gz XSYZFBODOKESPU-UTCJRWHESA-N -1 0 158.153 0.580 10 0 biogenic,in-vitro ACAERM C[C@@H]1CC(Cc2nn[n-]n2)C[C@@H](C)O1 724888375 1429476526 /nfs/dbraw/zinc/47/65/26/1429476526.db2.gz KZIASSDRDOWVHT-RNFRBKRXSA-N -1 0 196.254 0.946 10 0 ACAERM CCN(CC(F)F)c1nnn[n-]1 693659556 1429488360 /nfs/dbraw/zinc/48/83/60/1429488360.db2.gz MOXUIORLPWCNFZ-UHFFFAOYSA-N -1 0 177.158 0.291 10 0 ACAERM ONCc1ccc(-c2nn[n-]n2)cc1 214625778 1429498408 /nfs/dbraw/zinc/49/84/08/1429498408.db2.gz WFLAMVXTSXJRDX-UHFFFAOYSA-N -1 0 191.194 0.346 10 0 ACAERM CC1(C)CO[C@@H](CNc2nnn[n-]2)C1 717662665 1429515723 /nfs/dbraw/zinc/51/57/23/1429515723.db2.gz VWOPYJNXYLRCOR-ZCFIWIBFSA-N -1 0 197.242 0.427 10 0 ACAERM C1CC[C@@H]2[C@H](C1)CCN2c1nnn[n-]1 693657881 1429523187 /nfs/dbraw/zinc/52/31/87/1429523187.db2.gz FHIVQJOOVMHDKN-HTQZYQBOSA-N -1 0 193.254 0.969 10 0 ACAERM CN(CCOC(C)(C)C)c1nnn[n-]1 689902962 1429525231 /nfs/dbraw/zinc/52/52/31/1429525231.db2.gz HXYZVOMRRUBSSD-UHFFFAOYSA-N -1 0 199.258 0.451 10 0 ACAERM Cc1noc(N[C@H](C)c2nnn[n-]2)n1 235212428 1429572168 /nfs/dbraw/zinc/57/21/68/1429572168.db2.gz SKZBLQJDKGOESF-GSVOUGTGSA-N -1 0 195.186 0.064 10 0 ACAERM CSC[C@H](C)N(C)c1nnn[n-]1 693757338 1429579309 /nfs/dbraw/zinc/57/93/09/1429579309.db2.gz UYLLTFAYILHKEV-YFKPBYRVSA-N -1 0 187.272 0.387 10 0 ACAERM FC[C@@H]1CCCN(c2nnn[n-]2)C1 711510462 1429595100 /nfs/dbraw/zinc/59/51/00/1429595100.db2.gz MNELBFNTIYREKW-LURJTMIESA-N -1 0 185.206 0.386 10 0 ACAERM Cc1cc([C@H](N)c2nn[n-]n2)sn1 404465459 1429599137 /nfs/dbraw/zinc/59/91/37/1429599137.db2.gz VNQDMKMISUGGOA-YFKPBYRVSA-N -1 0 196.239 0.013 10 0 ACAERM O=C1CCC[C@@H](OCc2nn[n-]n2)C1 712723740 1429613049 /nfs/dbraw/zinc/61/30/49/1429613049.db2.gz QFBPLPUSQWRHHT-SSDOTTSWSA-N -1 0 196.210 0.228 10 0 ACAERM O=C([O-])[C@@]1(O)C=Cc2ccccc2O1 896076 560178899 /nfs/dbraw/zinc/17/88/99/560178899.db2.gz LGYIZQLNYONEFJ-SNVBAGLBSA-N -1 0 192.170 0.865 10 0 in-vitro ACAERM C[C@@]1(CC(=O)[O-])C=CC(=O)O1 902087 560179884 /nfs/dbraw/zinc/17/98/84/560179884.db2.gz FIKLRROSHXQNFN-ZETCQYMHSA-N -1 0 156.137 0.333 10 0 in-vitro ACAERM COc1ccn(C)c(=O)c1C(=O)[O-] 902069 560179863 /nfs/dbraw/zinc/17/98/63/560179863.db2.gz RYHGOZKWYMCMKG-UHFFFAOYSA-N -1 0 183.163 0.092 10 0 in-vitro ACAERM CC(C)C(=O)CC(=O)[O-] 901741 560179873 /nfs/dbraw/zinc/17/98/73/560179873.db2.gz ZXLSKTZECNUVIS-UHFFFAOYSA-N -1 0 130.143 0.686 10 0 in-vitro ACAERM Cc1ncc(C(=O)[O-])c(CO)c1O 902161 560180018 /nfs/dbraw/zinc/18/00/18/560180018.db2.gz VJZTVPVXKYQRJZ-UHFFFAOYSA-N -1 0 183.163 0.286 10 0 in-vitro ACAERM Nc1c(O)cc(O)cc1C(=O)[O-] 967832 560180084 /nfs/dbraw/zinc/18/00/84/560180084.db2.gz FNJVIEZDTMREOQ-UHFFFAOYSA-N -1 0 169.136 0.378 10 0 in-vitro ACAERM O=C([O-])C[C@@]1(Cl)C=CC(=O)O1 1529979 560181307 /nfs/dbraw/zinc/18/13/07/560181307.db2.gz WGZZDRVKIXVYEI-ZCFIWIBFSA-N -1 0 176.555 0.509 10 0 in-vitro ACAERM C[C@@H](O)CC(=O)O[C@H](C)CC(=O)[O-] 1529990 560181316 /nfs/dbraw/zinc/18/13/16/560181316.db2.gz RILHUWWTCSDPAN-PHDIDXHHSA-N -1 0 190.195 0.164 10 0 in-vitro ACAERM CCC[C@H]([NH2+][C@H](C)C(=O)[O-])C(=O)[O-] 1530391 560181407 /nfs/dbraw/zinc/18/14/07/560181407.db2.gz AMDDRMIFTJHJGD-RITPCOANSA-N -1 0 189.211 0.302 10 0 in-vitro ACAERM Cc1cc(OS(=O)(=O)[O-])no1 1532159 560181573 /nfs/dbraw/zinc/18/15/73/560181573.db2.gz RQDUXWSGZLYVCI-UHFFFAOYSA-N -1 0 179.153 0.165 10 0 in-vitro ACAERM C[C@@H]1C(=O)CC[C@@H]1C(=O)[O-] 1602029 560182937 /nfs/dbraw/zinc/18/29/37/560182937.db2.gz XFFBZNIHNHNMFL-WHFBIAKZSA-N -1 0 142.154 0.686 10 0 in-vitro ACAERM C[C@@H]1C(=O)CC[C@H]1C(=O)[O-] 1602031 560182938 /nfs/dbraw/zinc/18/29/38/560182938.db2.gz XFFBZNIHNHNMFL-CRCLSJGQSA-N -1 0 142.154 0.686 10 0 in-vitro ACAERM CCC[C@H]([NH2+][C@@H](C)C(=O)[O-])C(=O)[O-] 3869556 560190522 /nfs/dbraw/zinc/19/05/22/560190522.db2.gz AMDDRMIFTJHJGD-WDSKDSINSA-N -1 0 189.211 0.302 10 0 in-vitro ACAERM O=C([O-])CCC1=CC=C[C@H](O)[C@@H]1O 3869455 560190541 /nfs/dbraw/zinc/19/05/41/560190541.db2.gz RKDFGWAXBBGKMR-IONNQARKSA-N -1 0 184.191 0.069 10 0 in-vitro,metabolite ACAERM O=C1c2c(O)cccc2[C@H](O)C[C@@H]1O 4098463 560195693 /nfs/dbraw/zinc/19/56/93/560195693.db2.gz FHAMKLIXDLEUPK-SFYZADRCSA-N -1 0 194.186 0.373 10 0 in-vitro ACAERM O=C1c2c(O)cccc2[C@H](O)C[C@H]1O 4098462 560195698 /nfs/dbraw/zinc/19/56/98/560195698.db2.gz FHAMKLIXDLEUPK-HTQZYQBOSA-N -1 0 194.186 0.373 10 0 in-vitro ACAERM O=C1c2c(O)cccc2[C@@H](O)C[C@H]1O 4098461 560195711 /nfs/dbraw/zinc/19/57/11/560195711.db2.gz FHAMKLIXDLEUPK-JGVFFNPUSA-N -1 0 194.186 0.373 10 0 in-vitro ACAERM Cc1cc(O)c(C=O)c(O)c1C(=O)[O-] 4166527 560197262 /nfs/dbraw/zinc/19/72/62/560197262.db2.gz KCOOTJRKKIDHTM-UHFFFAOYSA-N -1 0 196.158 0.917 10 0 biogenic,in-vitro ACAERM O=C([O-])C(=O)c1cc(O)cc(O)c1 4654673 560198959 /nfs/dbraw/zinc/19/89/59/560198959.db2.gz IXVSXZQERGYQTA-UHFFFAOYSA-N -1 0 182.131 0.365 10 0 in-vitro ACAERM O=NN1CCC=C(C(=O)[O-])C1 5190284 560201195 /nfs/dbraw/zinc/20/11/95/560201195.db2.gz XAZBVEFQMFZFEZ-UHFFFAOYSA-N -1 0 156.141 0.385 10 0 in-vitro ACAERM CC1=C/C(=C/C(=O)[O-])OC1=O 5766578 560203136 /nfs/dbraw/zinc/20/31/36/560203136.db2.gz HXXINAAENBITMD-HYXAFXHYSA-N -1 0 154.121 0.458 10 0 in-vitro ACAERM OC[C@@H]1CCC[C@@H](Nc2nnn[n-]2)C1 693696905 1429649004 /nfs/dbraw/zinc/64/90/04/1429649004.db2.gz UUPXXPHEFVCENO-RNFRBKRXSA-N -1 0 197.242 0.163 10 0 ACAERM CCC(=N)C(=O)[O-] 12503864 560212652 /nfs/dbraw/zinc/21/26/52/560212652.db2.gz WRBRCYPPGUCRHW-UHFFFAOYSA-N -1 0 101.105 0.501 10 0 in-vitro ACAERM O=C([O-])C(=O)Cc1ccccc1O 13513584 560218085 /nfs/dbraw/zinc/21/80/85/560218085.db2.gz NTBSWACRSMKRRB-UHFFFAOYSA-N -1 0 180.159 0.588 10 0 biogenic,in-vitro ACAERM O=C([O-])C(=O)[C@H]1CC=CCC1 14619205 560223382 /nfs/dbraw/zinc/22/33/82/560223382.db2.gz XJVDGWZMESEVTD-LURJTMIESA-N -1 0 154.165 0.996 10 0 in-vitro ACAERM C[C@H]1C[C@@]1(C)CN(C)c1nnn[n-]1 704076594 1429662937 /nfs/dbraw/zinc/66/29/37/1429662937.db2.gz PAJAIDQUPWGJIT-XPUUQOCRSA-N -1 0 181.243 0.682 10 0 ACAERM CC[C@@]([NH3+])(CCC(=O)[O-])C(=O)[O-] 14952625 560227700 /nfs/dbraw/zinc/22/77/00/560227700.db2.gz QFYBYZLHPIALCZ-SSDOTTSWSA-N -1 0 175.184 0.043 10 0 in-vitro ACAERM CCSCCCNc1nnn[n-]1 693661183 1429705191 /nfs/dbraw/zinc/70/51/91/1429705191.db2.gz XTKFMKJYABZFRR-UHFFFAOYSA-N -1 0 187.272 0.755 10 0 ACAERM C1CC[C@@H]2CCN(c3nnn[n-]3)[C@H]2C1 693749359 1429712650 /nfs/dbraw/zinc/71/26/50/1429712650.db2.gz FHIVQJOOVMHDKN-SFYZADRCSA-N -1 0 193.254 0.969 10 0 ACAERM CC(C)[C@H]1COC[C@H]1Nc1nnn[n-]1 693661117 1429763372 /nfs/dbraw/zinc/76/33/72/1429763372.db2.gz XAYQGMGKVRFBBW-RNFRBKRXSA-N -1 0 197.242 0.283 10 0 ACAERM C1CCC2(C1)CCN(c1nnn[n-]1)C2 693697017 1429785168 /nfs/dbraw/zinc/78/51/68/1429785168.db2.gz WFLVKNKXEGQJIE-UHFFFAOYSA-N -1 0 193.254 0.970 10 0 ACAERM C1CC[C@H]2CN(c3nnn[n-]3)C[C@@H]2C1 693744449 1429879744 /nfs/dbraw/zinc/87/97/44/1429879744.db2.gz HBAZEAWYXWZGHH-YUMQZZPRSA-N -1 0 193.254 0.826 10 0 ACAERM COCCC(C)(C)CNc1nnn[n-]1 693730142 1429894392 /nfs/dbraw/zinc/89/43/92/1429894392.db2.gz NOULZKGOCFAPCJ-UHFFFAOYSA-N -1 0 199.258 0.674 10 0 ACAERM C[C@H]1CC[C@H](C)N1C(=O)c1nnn[n-]1 706995736 1429899060 /nfs/dbraw/zinc/89/90/60/1429899060.db2.gz IGQVEMBUMYUKJD-WDSKDSINSA-N -1 0 195.226 0.213 10 0 ACAERM CN(c1nnn[n-]1)[C@H]1CCCC12CC2 706279478 1429904750 /nfs/dbraw/zinc/90/47/50/1429904750.db2.gz SIEWKZNDSFVEKU-ZETCQYMHSA-N -1 0 193.254 0.969 10 0 ACAERM COC(C)(C)[C@@H](C)Nc1nnn[n-]1 720083725 1429905232 /nfs/dbraw/zinc/90/52/32/1429905232.db2.gz LJKIMNBCADXJJK-RXMQYKEDSA-N -1 0 185.231 0.425 10 0 ACAERM C[C@@H](CNc1nnn[n-]1)[C@@H]1CCCO1 720587758 1429924683 /nfs/dbraw/zinc/92/46/83/1429924683.db2.gz OEDFEYWFSIEZNO-BQBZGAKWSA-N -1 0 197.242 0.427 10 0 ACAERM C[C@H](CCCCO)Nc1nnn[n-]1 693694892 1429938167 /nfs/dbraw/zinc/93/81/67/1429938167.db2.gz GEWSTVLFCHODES-ZCFIWIBFSA-N -1 0 185.231 0.163 10 0 ACAERM CCOC(C)(C)CNc1nnn[n-]1 693727773 1429959420 /nfs/dbraw/zinc/95/94/20/1429959420.db2.gz LCAUNCTWISLZDB-UHFFFAOYSA-N -1 0 185.231 0.427 10 0 ACAERM CC[C@H]1C(=O)OC[C@H]1CC(=O)[O-] 5923484 1169056824 /nfs/dbraw/zinc/05/68/24/1169056824.db2.gz AQARPLAIJXEEPY-PHDIDXHHSA-N -1 0 172.180 0.660 10 0 ACAERM Cc1ccc(S(=O)(=O)[N-]C#N)cc1 25489225 1169062548 /nfs/dbraw/zinc/06/25/48/1169062548.db2.gz KHMRAZHQZZFQSN-UHFFFAOYSA-N -1 0 196.231 0.754 10 0 ACAERM COCCc1cc(=O)n(C)[n-]1 39133721 1169083799 /nfs/dbraw/zinc/08/37/99/1169083799.db2.gz ZWUIGWGRJKJUPX-UHFFFAOYSA-N -1 0 156.185 0.315 10 0 ACAERM O=C([O-])c1cncc(-c2cn[nH]c2)n1 82390668 1169110597 /nfs/dbraw/zinc/11/05/97/1169110597.db2.gz RDAOHLSHSXBXBH-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM CC(C)(NC(=O)C(=O)[O-])C1CC1 83907010 1169115749 /nfs/dbraw/zinc/11/57/49/1169115749.db2.gz RIVUKEDGIPRVGV-UHFFFAOYSA-N -1 0 171.196 0.376 10 0 ACAERM Cc1cn(CCC(=O)[O-])nn1 94147686 1169127709 /nfs/dbraw/zinc/12/77/09/1169127709.db2.gz GFILMUZKGMOXJW-UHFFFAOYSA-N -1 0 155.157 0.061 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2C[C@@H]1CO2 757122944 673914786 /nfs/dbraw/zinc/91/47/86/673914786.db2.gz POZHNRPZWVLIML-DSYKOEDSSA-N -1 0 156.181 0.886 10 0 ACAERM CCc1ncc(C=O)c(C(=O)[O-])n1 757122015 673915111 /nfs/dbraw/zinc/91/51/11/673915111.db2.gz SFRUFBINWZTCCV-UHFFFAOYSA-N -1 0 180.163 0.550 10 0 ACAERM COCc1ncc(C=O)c(C(=O)[O-])n1 757122033 673915135 /nfs/dbraw/zinc/91/51/35/673915135.db2.gz SWFHXELHIIGSDK-UHFFFAOYSA-N -1 0 196.162 0.134 10 0 ACAERM CCO[N-]C(=O)[C@@H](O)[C@@H](C)CC 308144098 673926993 /nfs/dbraw/zinc/92/69/93/673926993.db2.gz JCHIKGHYCLCBCB-BQBZGAKWSA-N -1 0 175.228 0.461 10 0 ACAERM CC(=O)N1CC[C@@H]2[C@H](C(=O)[O-])[C@@H]2C1 721274035 673923265 /nfs/dbraw/zinc/92/32/65/673923265.db2.gz LMAIXNNHOSRMBD-RNJXMRFFSA-N -1 0 183.207 0.185 10 0 ACAERM C[C@H]1C[C@@H](OCC(=O)[O-])CCO1 108368642 1169145366 /nfs/dbraw/zinc/14/53/66/1169145366.db2.gz YZLDIQIKHBPBKO-BQBZGAKWSA-N -1 0 174.196 0.655 10 0 ACAERM C[C@H]1C[C@H](OCC(=O)[O-])CCO1 108368635 1169145372 /nfs/dbraw/zinc/14/53/72/1169145372.db2.gz YZLDIQIKHBPBKO-NKWVEPMBSA-N -1 0 174.196 0.655 10 0 ACAERM C[C@@H]1C[C@H](OCC(=O)[O-])CCO1 108368633 1169145898 /nfs/dbraw/zinc/14/58/98/1169145898.db2.gz YZLDIQIKHBPBKO-RNFRBKRXSA-N -1 0 174.196 0.655 10 0 ACAERM C[C@@H]1C[C@@H](OCC(=O)[O-])CCO1 108368638 1169145981 /nfs/dbraw/zinc/14/59/81/1169145981.db2.gz YZLDIQIKHBPBKO-RQJHMYQMSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])COC1CCSCC1 108369006 1169146017 /nfs/dbraw/zinc/14/60/17/1169146017.db2.gz QSXPDQXFCHERTK-UHFFFAOYSA-N -1 0 176.237 0.983 10 0 ACAERM CCO[N-]C(=O)[C@@H](O)[C@H](C)CC 308144101 673926866 /nfs/dbraw/zinc/92/68/66/673926866.db2.gz JCHIKGHYCLCBCB-RQJHMYQMSA-N -1 0 175.228 0.461 10 0 ACAERM CCO[N-]C(=O)[C@H](O)[C@H](C)CC 308144100 673926916 /nfs/dbraw/zinc/92/69/16/673926916.db2.gz JCHIKGHYCLCBCB-RNFRBKRXSA-N -1 0 175.228 0.461 10 0 ACAERM CO[N-]C(=O)C1(c2cccnc2)CC1 114000569 1169150926 /nfs/dbraw/zinc/15/09/26/1169150926.db2.gz QWUKNYRDDIAWKH-UHFFFAOYSA-N -1 0 192.218 0.791 10 0 ACAERM CNC(=O)c1csc(C(=O)[O-])n1 721490273 673934255 /nfs/dbraw/zinc/93/42/55/673934255.db2.gz INVNAFTYPJUJPN-UHFFFAOYSA-N -1 0 186.192 0.201 10 0 ACAERM CCOC(=O)Cn1[n-]c(CC)cc1=O 116397363 1169155138 /nfs/dbraw/zinc/15/51/38/1169155138.db2.gz MNOUBKLXWKYZMX-UHFFFAOYSA-N -1 0 198.222 0.714 10 0 ACAERM CC[N-]S(=O)(=O)CC(F)(F)F 116798448 1169156705 /nfs/dbraw/zinc/15/67/05/1169156705.db2.gz BVMGMEZVJONMNE-UHFFFAOYSA-N -1 0 191.174 0.488 10 0 ACAERM CCO[N-]C(=O)[C@H](C)OCC 307854066 673942675 /nfs/dbraw/zinc/94/26/75/673942675.db2.gz BUCRTQDSJYTNDK-LURJTMIESA-N -1 0 161.201 0.479 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@@H](C)CO1 718407170 673940075 /nfs/dbraw/zinc/94/00/75/673940075.db2.gz UTYUOHMUJFWJFX-RQJHMYQMSA-N -1 0 173.212 0.479 10 0 ACAERM CC(C)O[N-]C(=O)[C@@H]1C[C@@H](C)CO1 718422249 673940087 /nfs/dbraw/zinc/94/00/87/673940087.db2.gz RMLZIJXMVAQAMY-SFYZADRCSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)O[N-]C(=O)[C@H]1C[C@H](C)CO1 718422246 673940159 /nfs/dbraw/zinc/94/01/59/673940159.db2.gz RMLZIJXMVAQAMY-JGVFFNPUSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)O[N-]C(=O)[C@H]1C[C@@H](C)CO1 718422241 673940174 /nfs/dbraw/zinc/94/01/74/673940174.db2.gz RMLZIJXMVAQAMY-HTQZYQBOSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)O[N-]C(=O)[C@@H]1C[C@H](C)CO1 718422253 673940227 /nfs/dbraw/zinc/94/02/27/673940227.db2.gz RMLZIJXMVAQAMY-YUMQZZPRSA-N -1 0 187.239 0.868 10 0 ACAERM CCO[N-]C(=O)[C@H]1C[C@@H](C)CO1 718407155 673940236 /nfs/dbraw/zinc/94/02/36/673940236.db2.gz UTYUOHMUJFWJFX-RNFRBKRXSA-N -1 0 173.212 0.479 10 0 ACAERM CCO[N-]C(=O)[C@H]1C[C@H](C)CO1 718407146 673940259 /nfs/dbraw/zinc/94/02/59/673940259.db2.gz UTYUOHMUJFWJFX-NKWVEPMBSA-N -1 0 173.212 0.479 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@H](C)CO1 718407141 673940265 /nfs/dbraw/zinc/94/02/65/673940265.db2.gz UTYUOHMUJFWJFX-BQBZGAKWSA-N -1 0 173.212 0.479 10 0 ACAERM C=C(Cl)C[C@H](NC(C)=O)C(=O)[O-] 166847985 673942627 /nfs/dbraw/zinc/94/26/27/673942627.db2.gz DJEVESHGLAOZSQ-LURJTMIESA-N -1 0 191.614 0.718 10 0 ACAERM C[C@@H]1[C@H](O)CCN1C(=O)[O-] 118247440 1169162335 /nfs/dbraw/zinc/16/23/35/1169162335.db2.gz XFMCMQYCRUJAAQ-RFZPGFLSSA-N -1 0 145.158 0.120 10 0 ACAERM CCO[N-]C(=O)[C@@H](C)OCC 307854068 673942649 /nfs/dbraw/zinc/94/26/49/673942649.db2.gz BUCRTQDSJYTNDK-ZCFIWIBFSA-N -1 0 161.201 0.479 10 0 ACAERM C[C@@H]1[C@@H](O)CCN1C(=O)[O-] 118247438 1169162818 /nfs/dbraw/zinc/16/28/18/1169162818.db2.gz XFMCMQYCRUJAAQ-UHNVWZDZSA-N -1 0 145.158 0.120 10 0 ACAERM O=C([O-])c1nnc(C2CCOCC2)o1 125442511 1169171544 /nfs/dbraw/zinc/17/15/44/1169171544.db2.gz HLMYFYZMFNWNJJ-UHFFFAOYSA-N -1 0 198.178 0.662 10 0 ACAERM O=C([O-])[C@@H](O)C[C@H]1CCCOC1 231427323 673952401 /nfs/dbraw/zinc/95/24/01/673952401.db2.gz OGSXJQDBBDFQQH-RQJHMYQMSA-N -1 0 174.196 0.249 10 0 ACAERM CO[N-]C(=O)C(C)(C)OC(C)=O 144640313 673959382 /nfs/dbraw/zinc/95/93/82/673959382.db2.gz HWYGYUOTAHVATE-UHFFFAOYSA-N -1 0 175.184 0.006 10 0 ACAERM Cc1nsc([N-]S(C)(=O)=O)n1 131726400 1169186595 /nfs/dbraw/zinc/18/65/95/1169186595.db2.gz QVRRAOJXBFMTAS-UHFFFAOYSA-N -1 0 193.253 0.218 10 0 ACAERM CCO[N-]C(=O)[C@@H]1OCC[C@@H]1C 163853004 673965642 /nfs/dbraw/zinc/96/56/42/673965642.db2.gz RYPVBSLFQWBFRY-NKWVEPMBSA-N -1 0 173.212 0.479 10 0 ACAERM CCNC(=O)[C@H](C)O[C@H](C)C(=O)[O-] 134008743 1169188009 /nfs/dbraw/zinc/18/80/09/1169188009.db2.gz HFHREEZVKZMLLX-NTSWFWBYSA-N -1 0 189.211 0.001 10 0 ACAERM CCNC(=O)[C@@H](C)O[C@H](C)C(=O)[O-] 134008545 1169188078 /nfs/dbraw/zinc/18/80/78/1169188078.db2.gz HFHREEZVKZMLLX-PHDIDXHHSA-N -1 0 189.211 0.001 10 0 ACAERM Cc1noc(NCc2nccn2C)n1 133985992 1169188873 /nfs/dbraw/zinc/18/88/73/1169188873.db2.gz HEAMRYNXMXKEQJ-UHFFFAOYSA-N -1 0 193.210 0.724 10 0 ACAERM CCNC(=O)[C@@H](C)O[C@@H](C)C(=O)[O-] 134008130 1169188898 /nfs/dbraw/zinc/18/88/98/1169188898.db2.gz HFHREEZVKZMLLX-RITPCOANSA-N -1 0 189.211 0.001 10 0 ACAERM CCNC(=O)[C@H](C)O[C@@H](C)C(=O)[O-] 134008328 1169189056 /nfs/dbraw/zinc/18/90/56/1169189056.db2.gz HFHREEZVKZMLLX-WDSKDSINSA-N -1 0 189.211 0.001 10 0 ACAERM COCCO[N-]C(=O)C(C)(C)OC 226191932 673968405 /nfs/dbraw/zinc/96/84/05/673968405.db2.gz QRGSUTWJZIFUFU-UHFFFAOYSA-N -1 0 191.227 0.106 10 0 ACAERM O=C([O-])[C@@H](F)[C@H](O)C1CCC1 87586140 673971296 /nfs/dbraw/zinc/97/12/96/673971296.db2.gz KWTZQNTURZVRDN-NTSWFWBYSA-N -1 0 162.160 0.570 10 0 ACAERM O=C([O-])C[C@@H](O)C1CCC1 87586093 673971413 /nfs/dbraw/zinc/97/14/13/673971413.db2.gz USPOOEBGYVLTIF-ZCFIWIBFSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](O)C1CCC1 87586119 673971449 /nfs/dbraw/zinc/97/14/49/673971449.db2.gz SJCPQZMSPLJJMF-FSPLSTOPSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](O)C1CCC1 87586121 673971452 /nfs/dbraw/zinc/97/14/52/673971452.db2.gz SJCPQZMSPLJJMF-CAHLUQPWSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])C[C@H](O)C1CCC1 87586094 673971453 /nfs/dbraw/zinc/97/14/53/673971453.db2.gz USPOOEBGYVLTIF-LURJTMIESA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](O)C1CCC1 87586122 673971468 /nfs/dbraw/zinc/97/14/68/673971468.db2.gz SJCPQZMSPLJJMF-IYSWYEEDSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])[C@@H](F)[C@@H](O)C1CCC1 87586139 673971469 /nfs/dbraw/zinc/97/14/69/673971469.db2.gz KWTZQNTURZVRDN-WDSKDSINSA-N -1 0 162.160 0.570 10 0 ACAERM O=C([O-])[C@H](F)[C@H](O)C1CCC1 87586142 673971484 /nfs/dbraw/zinc/97/14/84/673971484.db2.gz KWTZQNTURZVRDN-PHDIDXHHSA-N -1 0 162.160 0.570 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H](O)C1CCC1 87586120 673971630 /nfs/dbraw/zinc/97/16/30/673971630.db2.gz SJCPQZMSPLJJMF-VDTYLAMSSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])COC1CCC(O)CC1 138164321 1169198163 /nfs/dbraw/zinc/19/81/63/1169198163.db2.gz HEZLJJFOMIPJQH-UHFFFAOYSA-N -1 0 174.196 0.391 10 0 ACAERM CN(C)C(=O)N[C@H]1CC=C(C(=O)[O-])C1 702192288 673979013 /nfs/dbraw/zinc/97/90/13/673979013.db2.gz ANPDUPISUBGHFI-ZETCQYMHSA-N -1 0 198.222 0.431 10 0 ACAERM CN(C)C(=O)N[C@@H]1CC=C(C(=O)[O-])C1 702192285 673979185 /nfs/dbraw/zinc/97/91/85/673979185.db2.gz ANPDUPISUBGHFI-SSDOTTSWSA-N -1 0 198.222 0.431 10 0 ACAERM COCOCC(C)(C)C(=O)[O-] 140367606 1169201332 /nfs/dbraw/zinc/20/13/32/1169201332.db2.gz UITGCFPRPOKXRH-UHFFFAOYSA-N -1 0 162.185 0.718 10 0 ACAERM CC1(C(=O)NC2CC(C(=O)[O-])C2)CC1 703459302 673983501 /nfs/dbraw/zinc/98/35/01/673983501.db2.gz RWJCDKYQRMDKNY-UHFFFAOYSA-N -1 0 197.234 0.766 10 0 ACAERM Cc1cc(C(=O)N(C)C)oc1C(=O)[O-] 704722429 673985415 /nfs/dbraw/zinc/98/54/15/673985415.db2.gz UNMBFFGQYRPZAP-UHFFFAOYSA-N -1 0 197.190 0.988 10 0 ACAERM CC(C)O[N-]C(=O)C1=NC(=O)N(C)C1 708364365 673990548 /nfs/dbraw/zinc/99/05/48/673990548.db2.gz NHIGBNQUTKEJAY-UHFFFAOYSA-N -1 0 199.210 0.196 10 0 ACAERM C[N-]S(=O)(=O)CC(F)(F)F 143607793 1169212111 /nfs/dbraw/zinc/21/21/11/1169212111.db2.gz JCODRBMJOUHJAO-UHFFFAOYSA-N -1 0 177.147 0.098 10 0 ACAERM COC(OC)C(=O)[N-]OC(C)C 709574009 673994399 /nfs/dbraw/zinc/99/43/99/673994399.db2.gz BXXGEUVIWXFGPC-UHFFFAOYSA-N -1 0 177.200 0.062 10 0 ACAERM CC(=O)N1CC[C@]2(C(=O)[O-])CCC[C@H]12 711645897 674001893 /nfs/dbraw/zinc/00/18/93/674001893.db2.gz HBXJJCBCLRKSNU-WCBMZHEXSA-N -1 0 197.234 0.862 10 0 ACAERM CC(=O)N[C@@H]1C[C@H]2C[C@@]2(C(=O)[O-])C1 712997888 674013427 /nfs/dbraw/zinc/01/34/27/674013427.db2.gz SIAGKXQAJSNZQF-LKEWCRSYSA-N -1 0 183.207 0.376 10 0 ACAERM COC(=O)N[C@H]1C=CC[C@H](C(=O)[O-])C1 714187173 674016935 /nfs/dbraw/zinc/01/69/35/674016935.db2.gz LVJDFZDTHXYKTQ-BQBZGAKWSA-N -1 0 199.206 0.762 10 0 ACAERM CC[C@H](C)C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715243140 674021021 /nfs/dbraw/zinc/02/10/21/674021021.db2.gz BRKSHDFYKGFZQL-FXQIFTODSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)(C)C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715248103 674021245 /nfs/dbraw/zinc/02/12/45/674021245.db2.gz POUHLIJWODNHOV-BQBZGAKWSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)=CC(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715244589 674021254 /nfs/dbraw/zinc/02/12/54/674021254.db2.gz HEYNRSJSFUKPAD-YUMQZZPRSA-N -1 0 197.234 0.790 10 0 ACAERM C[C@H]1C[C@@H]1C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715251035 674021290 /nfs/dbraw/zinc/02/12/90/674021290.db2.gz YPIAIALCUCBHEG-XAMCCFCMSA-N -1 0 197.234 0.479 10 0 ACAERM CC1(C(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CC1 715246987 674021301 /nfs/dbraw/zinc/02/13/01/674021301.db2.gz MWOHNKWQJIJEMV-BQBZGAKWSA-N -1 0 197.234 0.623 10 0 ACAERM CC[C@@H](C)C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715243139 674021364 /nfs/dbraw/zinc/02/13/64/674021364.db2.gz BRKSHDFYKGFZQL-CSMHCCOUSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715251020 674021477 /nfs/dbraw/zinc/02/14/77/674021477.db2.gz YPIAIALCUCBHEG-CWKFCGSDSA-N -1 0 197.234 0.479 10 0 ACAERM C[C@H]1C[C@H]1C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715251025 674021488 /nfs/dbraw/zinc/02/14/88/674021488.db2.gz YPIAIALCUCBHEG-HSNKUXOKSA-N -1 0 197.234 0.479 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1CNc1ncccn1 715256679 674021583 /nfs/dbraw/zinc/02/15/83/674021583.db2.gz RPASELPHDFZPKB-RNFRBKRXSA-N -1 0 193.206 0.609 10 0 ACAERM CC(C)CC(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715247299 674021603 /nfs/dbraw/zinc/02/16/03/674021603.db2.gz OSHANYYTTKKNRX-YUMQZZPRSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715243773 674021617 /nfs/dbraw/zinc/02/16/17/674021617.db2.gz DOHWDAWIARDQCI-BQBZGAKWSA-N -1 0 185.223 0.479 10 0 ACAERM O=Cc1cc(C(=O)[O-])c2n1CCOC2 757115620 674027341 /nfs/dbraw/zinc/02/73/41/674027341.db2.gz YCPXBZLBIYFGOF-UHFFFAOYSA-N -1 0 195.174 0.529 10 0 ACAERM O=C([O-])[C@@]12Cc3c[nH]nc3[C@@H]1C2 757119184 674027346 /nfs/dbraw/zinc/02/73/46/674027346.db2.gz CNPBPXHCUFOKQQ-YLWLKBPMSA-N -1 0 164.164 0.524 10 0 ACAERM Cc1nc(C=O)c(C(=O)[O-])o1 757068387 674027362 /nfs/dbraw/zinc/02/73/62/674027362.db2.gz XARIJGNCOTTYRM-UHFFFAOYSA-N -1 0 155.109 0.494 10 0 ACAERM N#C[N-]S(=O)(=O)c1cccs1 148933379 1169247297 /nfs/dbraw/zinc/24/72/97/1169247297.db2.gz UIVCYRMXMBHPSC-UHFFFAOYSA-N -1 0 188.233 0.507 10 0 ACAERM CCOCC(=O)[N-]OC(C)(C)C 149021750 1169247358 /nfs/dbraw/zinc/24/73/58/1169247358.db2.gz CKRKUMNCDGPJFR-UHFFFAOYSA-N -1 0 175.228 0.869 10 0 ACAERM O=C([N-]OCCO)C(F)=C1CCC1 819502779 674030134 /nfs/dbraw/zinc/03/01/34/674030134.db2.gz YRWFRBOTIDLHEH-UHFFFAOYSA-N -1 0 189.186 0.434 10 0 ACAERM CCn1cc(OCC(=O)[O-])cn1 159960743 1169260255 /nfs/dbraw/zinc/26/02/55/1169260255.db2.gz OZAXHZLKSMORNF-UHFFFAOYSA-N -1 0 170.168 0.366 10 0 ACAERM CC(C)(Br)C(=O)[N-]C#N 162820784 1169264497 /nfs/dbraw/zinc/26/44/97/1169264497.db2.gz GACSZQQQDLPYOT-UHFFFAOYSA-N -1 0 191.028 0.757 10 0 ACAERM CC(C)O[N-]C(=O)COC1CC1 717697472 674049415 /nfs/dbraw/zinc/04/94/15/674049415.db2.gz YTLWHTJNWYNULA-UHFFFAOYSA-N -1 0 173.212 0.622 10 0 ACAERM CCO[N-]C(=O)COC1CC1 717693249 674049462 /nfs/dbraw/zinc/04/94/62/674049462.db2.gz XZZHZVUTIWKUCN-UHFFFAOYSA-N -1 0 159.185 0.233 10 0 ACAERM CC(C)(C)NC(=O)Nc1nn[n-]n1 709915797 1430084541 /nfs/dbraw/zinc/08/45/41/1430084541.db2.gz CIEROGWIOFVPKF-UHFFFAOYSA-N -1 0 184.203 0.120 10 0 ACAERM C=CCNc1cc[nH]c(=O)c1[N+](=O)[O-] 165732441 1169275373 /nfs/dbraw/zinc/27/53/73/1169275373.db2.gz VQTBQTJIGGMRCJ-UHFFFAOYSA-N -1 0 195.178 0.881 10 0 ACAERM CC[C@H]1C[C@H](N(C)c2nnn[n-]2)CO1 693662865 1430088625 /nfs/dbraw/zinc/08/86/25/1430088625.db2.gz KHLITLYVTIUERM-BQBZGAKWSA-N -1 0 197.242 0.203 10 0 ACAERM FCCCCNc1nnn[n-]1 693705290 1430089033 /nfs/dbraw/zinc/08/90/33/1430089033.db2.gz YDCWEDFPTKOWQK-UHFFFAOYSA-N -1 0 159.168 0.361 10 0 ACAERM Cn1[n-]nnc1=NC1CCC=CCC1 718019687 674058129 /nfs/dbraw/zinc/05/81/29/674058129.db2.gz QNUBCLNCNWEKJJ-UHFFFAOYSA-N -1 0 193.254 0.543 10 0 ACAERM O=C([N-][C@@]12COC[C@@H]1C2)C(F)(F)F 718090393 674058861 /nfs/dbraw/zinc/05/88/61/674058861.db2.gz APZXXSILQCPUCD-NJGYIYPDSA-N -1 0 195.140 0.454 10 0 ACAERM O=C([O-])CC1CC(NC(=O)C2CC2)C1 718093081 674059174 /nfs/dbraw/zinc/05/91/74/674059174.db2.gz IOXBUJZUKNRSNC-UHFFFAOYSA-N -1 0 197.234 0.766 10 0 ACAERM CCC(=O)NC1CC(CC(=O)[O-])C1 718089686 674059311 /nfs/dbraw/zinc/05/93/11/674059311.db2.gz ZDGMTJNIKNVQEW-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM CCC[C@@H](C)[NH2+]CC[P@@](=O)([O-])O 166788561 1169279623 /nfs/dbraw/zinc/27/96/23/1169279623.db2.gz AHYKKFYHEKHFLH-SSDOTTSWSA-N -1 0 195.199 0.942 10 0 ACAERM CO[N-]C(=O)[C@H]1C[C@@H](C)CO1 718406870 674061565 /nfs/dbraw/zinc/06/15/65/674061565.db2.gz RKSAZNFDAPEEFB-PHDIDXHHSA-N -1 0 159.185 0.089 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@H](C)CO1 718406872 674061630 /nfs/dbraw/zinc/06/16/30/674061630.db2.gz RKSAZNFDAPEEFB-WDSKDSINSA-N -1 0 159.185 0.089 10 0 ACAERM CO[N-]C(=O)[C@H]1C[C@H](C)CO1 718406370 674061701 /nfs/dbraw/zinc/06/17/01/674061701.db2.gz RKSAZNFDAPEEFB-NTSWFWBYSA-N -1 0 159.185 0.089 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@@H](C)CO1 718406871 674061783 /nfs/dbraw/zinc/06/17/83/674061783.db2.gz RKSAZNFDAPEEFB-RITPCOANSA-N -1 0 159.185 0.089 10 0 ACAERM N#C[N-]S(=O)(=O)c1ccsc1 168546952 1169290144 /nfs/dbraw/zinc/29/01/44/1169290144.db2.gz SIKBYXZENVDJCJ-UHFFFAOYSA-N -1 0 188.233 0.507 10 0 ACAERM CO[N-]C(=O)[C@H](C)C(F)(F)F 306437089 674073947 /nfs/dbraw/zinc/07/39/47/674073947.db2.gz DYWKIKSTFJCAGA-VKHMYHEASA-N -1 0 171.118 0.862 10 0 ACAERM CO[N-]C(=O)C1(OC)CCCC1 306437526 674074081 /nfs/dbraw/zinc/07/40/81/674074081.db2.gz FIOXXVXDFFCYPN-UHFFFAOYSA-N -1 0 173.212 0.623 10 0 ACAERM CO[N-]C(=O)[C@@H](C)C(F)(F)F 306437088 674074205 /nfs/dbraw/zinc/07/42/05/674074205.db2.gz DYWKIKSTFJCAGA-GSVOUGTGSA-N -1 0 171.118 0.862 10 0 ACAERM N#C[N-]S(=O)(=O)Cc1ccccc1 169150411 1169293861 /nfs/dbraw/zinc/29/38/61/1169293861.db2.gz RWKPQZIXAABFEX-UHFFFAOYSA-N -1 0 196.231 0.587 10 0 ACAERM C=CC[C@@H](NC(=O)OC)C(=O)[O-] 114260790 674078178 /nfs/dbraw/zinc/07/81/78/674078178.db2.gz DMMRHWMINDFCTR-RXMQYKEDSA-N -1 0 173.168 0.372 10 0 ACAERM CC(=O)N(C)Cc1ccc(C(=O)[O-])o1 724889124 674080646 /nfs/dbraw/zinc/08/06/46/674080646.db2.gz YYVQMFBOTUSHCN-UHFFFAOYSA-N -1 0 197.190 0.956 10 0 ACAERM Cc1coc([N-]S(C)(=O)=O)n1 204346875 1169315952 /nfs/dbraw/zinc/31/59/52/1169315952.db2.gz KFNYQQKQTZVOKG-UHFFFAOYSA-N -1 0 176.197 0.355 10 0 ACAERM CC(C)N1CC(OCC(=O)[O-])C1 211998703 1169332806 /nfs/dbraw/zinc/33/28/06/1169332806.db2.gz LNVDPDVSWKBSPL-UHFFFAOYSA-N -1 0 173.212 0.180 10 0 ACAERM COC[C@@H](Cc1nn[n-]n1)C(C)C 721812903 1430143505 /nfs/dbraw/zinc/14/35/05/1430143505.db2.gz CGEIAJVBDOFYAW-SSDOTTSWSA-N -1 0 184.243 0.661 10 0 ACAERM CCN(C)C(=O)C[N-]c1nc(C)no1 219898458 1169344825 /nfs/dbraw/zinc/34/48/25/1169344825.db2.gz CVSAFVJHPGKWEW-UHFFFAOYSA-N -1 0 198.226 0.268 10 0 ACAERM Cc1cc(C=O)c(C)n1-c1nnn[n-]1 709792487 1430155330 /nfs/dbraw/zinc/15/53/30/1430155330.db2.gz LTDDHCLNKVMHOP-UHFFFAOYSA-N -1 0 191.194 0.420 10 0 ACAERM Cc1noc([N-]CC(=O)NC(C)C)n1 221230432 1169350686 /nfs/dbraw/zinc/35/06/86/1169350686.db2.gz RVJNSNIHIAJHEE-UHFFFAOYSA-N -1 0 198.226 0.315 10 0 ACAERM CC1C[C@@H]2CC[C@H](C1)N2c1nnn[n-]1 692951944 1430161018 /nfs/dbraw/zinc/16/10/18/1430161018.db2.gz CIGQDUDFYVBNPZ-IEESLHIDSA-N -1 0 193.254 0.967 10 0 ACAERM CC[C@](C)(CCO)Nc1nnn[n-]1 693703547 1430171136 /nfs/dbraw/zinc/17/11/36/1430171136.db2.gz BGDICMQUDRCJIW-SSDOTTSWSA-N -1 0 185.231 0.163 10 0 ACAERM CCCCS(=O)(=O)[N-]C#N 224926332 1169367678 /nfs/dbraw/zinc/36/76/78/1169367678.db2.gz DGMBTCBTMJMJBU-UHFFFAOYSA-N -1 0 162.214 0.187 10 0 ACAERM CC(C)[C@@H]1C[C@@H]1Nc1nnn[n-]1 952997768 1430188973 /nfs/dbraw/zinc/18/89/73/1430188973.db2.gz INJRGINXKXEMCL-WDSKDSINSA-N -1 0 167.216 0.656 10 0 ACAERM CCS(=O)(=O)[N-]c1cnns1 232289781 1169406936 /nfs/dbraw/zinc/40/69/36/1169406936.db2.gz ZJVLVLKWCJWXPU-UHFFFAOYSA-N -1 0 193.253 0.300 10 0 ACAERM CC1(C)C[C@@H]1C(=O)[N-]C#N 232821202 1169409344 /nfs/dbraw/zinc/40/93/44/1169409344.db2.gz ZNCTYQRRPSLBFP-RXMQYKEDSA-N -1 0 138.170 0.630 10 0 ACAERM CCCNC(=O)C[N-]c1nc(C)no1 233048458 1169410131 /nfs/dbraw/zinc/41/01/31/1169410131.db2.gz OHZMQGOWVISYRH-UHFFFAOYSA-N -1 0 198.226 0.316 10 0 ACAERM CCS(=O)(=O)[N-]c1nc(C)co1 233821560 1169412808 /nfs/dbraw/zinc/41/28/08/1169412808.db2.gz LZLQYADHAKVKGK-UHFFFAOYSA-N -1 0 190.224 0.745 10 0 ACAERM CCNC(=O)[C@@H](C)[N-]c1nc(C)no1 233478698 1169413265 /nfs/dbraw/zinc/41/32/65/1169413265.db2.gz OFBARBRSWPFEFQ-RXMQYKEDSA-N -1 0 198.226 0.315 10 0 ACAERM CCNC(=O)[C@H](C)[N-]c1nc(C)no1 233501452 1169413274 /nfs/dbraw/zinc/41/32/74/1169413274.db2.gz OFBARBRSWPFEFQ-YFKPBYRVSA-N -1 0 198.226 0.315 10 0 ACAERM CC[C@@H](CNc1nnn[n-]1)OC 693758162 1430218743 /nfs/dbraw/zinc/21/87/43/1430218743.db2.gz DNJRDSKNPRWXHB-YFKPBYRVSA-N -1 0 171.204 0.037 10 0 ACAERM N#C[N-]C(=O)C1Cc2ccccc2C1 236400835 1169418099 /nfs/dbraw/zinc/41/80/99/1169418099.db2.gz GJMSEWGGRWWEHK-UHFFFAOYSA-N -1 0 186.214 0.999 10 0 ACAERM CC(C)c1cn(CCC(=O)[O-])nn1 259642377 1169439107 /nfs/dbraw/zinc/43/91/07/1169439107.db2.gz GRRHUEGQTYPIMS-UHFFFAOYSA-N -1 0 183.211 0.876 10 0 ACAERM CCc1cn(CCC(=O)[O-])nn1 259683537 1169439119 /nfs/dbraw/zinc/43/91/19/1169439119.db2.gz JHPZLFVTDAGIPD-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM CCCc1cn(CC(=O)[O-])nn1 258590750 1169439341 /nfs/dbraw/zinc/43/93/41/1169439341.db2.gz NGLXCXDTFYSZIM-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM CC(C)(C)c1cn(CC(=O)[O-])nn1 259669843 1169440402 /nfs/dbraw/zinc/44/04/02/1169440402.db2.gz IJHNWLWWSKYWTL-UHFFFAOYSA-N -1 0 183.211 0.660 10 0 ACAERM O=C([O-])CCn1cc(C2CC2)nn1 259760820 1169441600 /nfs/dbraw/zinc/44/16/00/1169441600.db2.gz OZUAAYUIVXAVNM-UHFFFAOYSA-N -1 0 181.195 0.630 10 0 ACAERM COC(=O)c1cnc(OC(C)C)[n-]1 260020753 1169444959 /nfs/dbraw/zinc/44/49/59/1169444959.db2.gz KPJZHBINKMFQMT-UHFFFAOYSA-N -1 0 184.195 0.984 10 0 ACAERM COC(=O)Cc1cncc(C(=O)[O-])c1 260578102 1169449772 /nfs/dbraw/zinc/44/97/72/1169449772.db2.gz VCHLZSFHMJUGCS-UHFFFAOYSA-N -1 0 195.174 0.495 10 0 ACAERM COC(=O)c1n[n-]c(OC(C)C)n1 261232453 1169457368 /nfs/dbraw/zinc/45/73/68/1169457368.db2.gz UIKADVAWSRDIFE-UHFFFAOYSA-N -1 0 185.183 0.379 10 0 ACAERM O=S(=O)([N-]c1ccon1)C1CC1 306332324 1169472212 /nfs/dbraw/zinc/47/22/12/1169472212.db2.gz CZVFYDUVYZJKQY-UHFFFAOYSA-N -1 0 188.208 0.579 10 0 ACAERM C[C@@H](O)Cn1[n-]c(C2CC2)cc1=O 306397697 1169475979 /nfs/dbraw/zinc/47/59/79/1169475979.db2.gz WQQJFQGVXZZABW-ZCFIWIBFSA-N -1 0 182.223 0.847 10 0 ACAERM C[C@H](O)Cn1[n-]c(C2CC2)cc1=O 306397696 1169475995 /nfs/dbraw/zinc/47/59/95/1169475995.db2.gz WQQJFQGVXZZABW-LURJTMIESA-N -1 0 182.223 0.847 10 0 ACAERM CC1(NC(=O)C2CC(C(=O)[O-])C2)CC1 307194800 1169506455 /nfs/dbraw/zinc/50/64/55/1169506455.db2.gz QEEDTFXQVNGLEU-UHFFFAOYSA-N -1 0 197.234 0.766 10 0 ACAERM CCNC(=O)C1CC(C(=O)[O-])C1 307336172 1169515185 /nfs/dbraw/zinc/51/51/85/1169515185.db2.gz GYMNIIUXKBZXGW-UHFFFAOYSA-N -1 0 171.196 0.233 10 0 ACAERM CCOC(C)(C)C(=O)[N-]C#N 307368214 1169517539 /nfs/dbraw/zinc/51/75/39/1169517539.db2.gz MZAFMNJGKLRWMJ-UHFFFAOYSA-N -1 0 156.185 0.399 10 0 ACAERM Nc1cccc(N[C@@H]2CO[N-]C2=O)c1 307473305 1169523462 /nfs/dbraw/zinc/52/34/62/1169523462.db2.gz HJCARGRIIHQDCT-MRVPVSSYSA-N -1 0 193.206 0.111 10 0 ACAERM CC1(NC(=O)[C@@H]2CC[C@@H]2C(=O)[O-])CC1 307491430 1169523982 /nfs/dbraw/zinc/52/39/82/1169523982.db2.gz GLISTZZUCBXAKT-RQJHMYQMSA-N -1 0 197.234 0.766 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 307567470 1169529982 /nfs/dbraw/zinc/52/99/82/1169529982.db2.gz QQJPXNNEYCMXIP-PRJMDXOYSA-N -1 0 185.223 0.622 10 0 ACAERM O=S(=O)([N-]CC(F)F)C(F)F 307643086 1169533362 /nfs/dbraw/zinc/53/33/62/1169533362.db2.gz ODCVYTLLNPKXTN-UHFFFAOYSA-N -1 0 195.137 0.394 10 0 ACAERM CC(F)(F)C[N-]S(=O)(=O)CC#N 378729502 1169561543 /nfs/dbraw/zinc/56/15/43/1169561543.db2.gz AEOFVUWGFVFHBM-UHFFFAOYSA-N -1 0 198.194 0.085 10 0 ACAERM Cn1[n-]nnc1=NC/C=C\C1CC1 378851439 1169563623 /nfs/dbraw/zinc/56/36/23/1169563623.db2.gz FWWXVLFXFOVVGQ-IHWYPQMZSA-N -1 0 179.227 0.010 10 0 ACAERM CCNC(=O)CC1(C(=O)[O-])CCC1 379347645 1169573112 /nfs/dbraw/zinc/57/31/12/1169573112.db2.gz HRKYPZGJRGNOPY-UHFFFAOYSA-N -1 0 185.223 0.768 10 0 ACAERM CO[C@@H](CN=c1[n-]c(C)no1)C(C)C 381223722 1169596781 /nfs/dbraw/zinc/59/67/81/1169596781.db2.gz QVBFSQIBJIFCFU-QMMMGPOBSA-N -1 0 199.254 0.883 10 0 ACAERM CO[C@H](CN=c1[n-]c(C)no1)C(C)C 381223713 1169599233 /nfs/dbraw/zinc/59/92/33/1169599233.db2.gz QVBFSQIBJIFCFU-MRVPVSSYSA-N -1 0 199.254 0.883 10 0 ACAERM Cc1noc(=NC[C@@H](C)CCCO)[n-]1 384354659 1169604740 /nfs/dbraw/zinc/60/47/40/1169604740.db2.gz FJERDKFLLXYLEV-ZETCQYMHSA-N -1 0 199.254 0.620 10 0 ACAERM Cc1noc(=NC[C@H](C)CCCO)[n-]1 384354658 1169605727 /nfs/dbraw/zinc/60/57/27/1169605727.db2.gz FJERDKFLLXYLEV-SSDOTTSWSA-N -1 0 199.254 0.620 10 0 ACAERM Cc1noc(=NCCC(C)(C)CO)[n-]1 385873158 1169610187 /nfs/dbraw/zinc/61/01/87/1169610187.db2.gz JRLJYGCIAWQQEQ-UHFFFAOYSA-N -1 0 199.254 0.620 10 0 ACAERM CC[C@@H]1C[C@H]1C(=O)NC1(C(=O)[O-])CC1 387526012 1169616609 /nfs/dbraw/zinc/61/66/09/1169616609.db2.gz AVTFKSVSWKXPOL-RNFRBKRXSA-N -1 0 197.234 0.766 10 0 ACAERM Cc1noc(=NC[C@@H](CO)C(C)C)[n-]1 394074979 1169647496 /nfs/dbraw/zinc/64/74/96/1169647496.db2.gz UOVBTSIGDKXISU-QMMMGPOBSA-N -1 0 199.254 0.476 10 0 ACAERM Cc1noc(=NC[C@H](CO)C(C)C)[n-]1 394074977 1169647831 /nfs/dbraw/zinc/64/78/31/1169647831.db2.gz UOVBTSIGDKXISU-MRVPVSSYSA-N -1 0 199.254 0.476 10 0 ACAERM CCO[N-]C(=O)C(=O)C(C)(C)C 394344716 1169650869 /nfs/dbraw/zinc/65/08/69/1169650869.db2.gz BJWZCYYTUPIEHA-UHFFFAOYSA-N -1 0 173.212 0.669 10 0 ACAERM Cc1noc(=NCCC2(CO)CC2)[n-]1 395830820 1169652222 /nfs/dbraw/zinc/65/22/22/1169652222.db2.gz CKLLYGAWVFQOQY-UHFFFAOYSA-N -1 0 197.238 0.374 10 0 ACAERM OCC1(CCN=c2[n-]ncs2)CC1 395793048 1169653221 /nfs/dbraw/zinc/65/32/21/1169653221.db2.gz KPWLASPTVFBNDA-UHFFFAOYSA-N -1 0 199.279 0.535 10 0 ACAERM CC[C@@H](COCC(=O)[O-])OC 397079323 1169659503 /nfs/dbraw/zinc/65/95/03/1169659503.db2.gz FOCDAMPCAGJXLV-LURJTMIESA-N -1 0 162.185 0.513 10 0 ACAERM CC[C@H](COCC(=O)[O-])OC 397079325 1169660876 /nfs/dbraw/zinc/66/08/76/1169660876.db2.gz FOCDAMPCAGJXLV-ZCFIWIBFSA-N -1 0 162.185 0.513 10 0 ACAERM CC[C@@H](O)CCCN=c1[n-]c(C)no1 398538643 1169665519 /nfs/dbraw/zinc/66/55/19/1169665519.db2.gz BNIUZVBZRPEJSG-MRVPVSSYSA-N -1 0 199.254 0.763 10 0 ACAERM Cc1noc(=NC[C@@H](C)C[C@@H](C)O)[n-]1 398621951 1169665562 /nfs/dbraw/zinc/66/55/62/1169665562.db2.gz GZMBMGDNOZLVQP-NKWVEPMBSA-N -1 0 199.254 0.619 10 0 ACAERM CC[C@H](O)CCCN=c1[n-]c(C)no1 398538644 1169665620 /nfs/dbraw/zinc/66/56/20/1169665620.db2.gz BNIUZVBZRPEJSG-QMMMGPOBSA-N -1 0 199.254 0.763 10 0 ACAERM Cc1noc(=NC[C@H](C)C[C@H](C)O)[n-]1 398621954 1169665841 /nfs/dbraw/zinc/66/58/41/1169665841.db2.gz GZMBMGDNOZLVQP-RQJHMYQMSA-N -1 0 199.254 0.619 10 0 ACAERM Cc1noc(=NC[C@@H](C)C[C@H](C)O)[n-]1 398621949 1169665904 /nfs/dbraw/zinc/66/59/04/1169665904.db2.gz GZMBMGDNOZLVQP-BQBZGAKWSA-N -1 0 199.254 0.619 10 0 ACAERM O=C([O-])CC1(NC(=O)CC2CC2)CC1 398328576 1169667763 /nfs/dbraw/zinc/66/77/63/1169667763.db2.gz ZVDHGKIXWFXDRO-UHFFFAOYSA-N -1 0 197.234 0.910 10 0 ACAERM Cc1noc(=NC[C@H](C)C[C@@H](C)O)[n-]1 398621952 1169667934 /nfs/dbraw/zinc/66/79/34/1169667934.db2.gz GZMBMGDNOZLVQP-RNFRBKRXSA-N -1 0 199.254 0.619 10 0 ACAERM Cc1noc(=N[C@H](C)CCCCO)[n-]1 398716848 1169671657 /nfs/dbraw/zinc/67/16/57/1169671657.db2.gz HAKXYOQOXUUISZ-SSDOTTSWSA-N -1 0 199.254 0.763 10 0 ACAERM Cc1noc(=N[C@@H](C)CCCCO)[n-]1 398716849 1169671719 /nfs/dbraw/zinc/67/17/19/1169671719.db2.gz HAKXYOQOXUUISZ-ZETCQYMHSA-N -1 0 199.254 0.763 10 0 ACAERM Cc1cccnc1CC(=O)[N-]C#N 606252072 1169690698 /nfs/dbraw/zinc/69/06/98/1169690698.db2.gz CPXDFZDEEAROTN-UHFFFAOYSA-N -1 0 175.191 0.530 10 0 ACAERM O=C1CC([N-]C(=O)C(F)(F)F)C1 716993693 1169742000 /nfs/dbraw/zinc/74/20/00/1169742000.db2.gz GPLABVGDGGENGT-UHFFFAOYSA-N -1 0 181.113 0.396 10 0 ACAERM CC(C)CS(=O)(=O)[N-]C#N 723720799 1169767605 /nfs/dbraw/zinc/76/76/05/1169767605.db2.gz YCUGDDAVDGUFLZ-UHFFFAOYSA-N -1 0 162.214 0.043 10 0 ACAERM N#C[N-]S(=O)(=O)C1CCCC1 723718030 1169768664 /nfs/dbraw/zinc/76/86/64/1169768664.db2.gz FJIISSNPJNLOHE-UHFFFAOYSA-N -1 0 174.225 0.329 10 0 ACAERM Cc1ccccc1S(=O)(=O)[N-]C#N 723670624 1169769316 /nfs/dbraw/zinc/76/93/16/1169769316.db2.gz CIASIIYEGKWYLL-UHFFFAOYSA-N -1 0 196.231 0.754 10 0 ACAERM N#C[N-]S(=O)(=O)C1CCCCC1 723670320 1169769917 /nfs/dbraw/zinc/76/99/17/1169769917.db2.gz AKXKONWRXWBDRH-UHFFFAOYSA-N -1 0 188.252 0.720 10 0 ACAERM Cc1cccc(S(=O)(=O)[N-]C#N)c1 723671103 1169770400 /nfs/dbraw/zinc/77/04/00/1169770400.db2.gz FUEJXRNDTWRTMC-UHFFFAOYSA-N -1 0 196.231 0.754 10 0 ACAERM N#C[N-]S(=O)(=O)CC1CCC1 723689059 1169771105 /nfs/dbraw/zinc/77/11/05/1169771105.db2.gz SQNONDVFEGWXDD-UHFFFAOYSA-N -1 0 174.225 0.187 10 0 ACAERM O=[S@@]([O-])c1nccs1 59819619 566257712 /nfs/dbraw/zinc/25/77/12/566257712.db2.gz KYJLNBQUQPFQCX-UHFFFAOYSA-N -1 0 149.196 0.724 10 0 ACAERM Cc1cn(CCC(=O)[O-])nc1N 69760240 566260892 /nfs/dbraw/zinc/26/08/92/566260892.db2.gz SMKPCTLAUIZYBF-UHFFFAOYSA-N -1 0 169.184 0.248 10 0 ACAERM CSCCc1nc(C(=O)[O-])no1 70005141 566261133 /nfs/dbraw/zinc/26/11/33/566261133.db2.gz BZRAWGPQMZSHHM-UHFFFAOYSA-N -1 0 188.208 0.673 10 0 ACAERM COCCC([O-])=C(C(C)=O)C(C)=O 122659375 566263589 /nfs/dbraw/zinc/26/35/89/566263589.db2.gz CAKIHUIVYFAIEF-UHFFFAOYSA-N -1 0 186.207 0.386 10 0 ACAERM CC(=O)C(C(C)=O)=C([O-])C(F)(F)F 122659674 566264050 /nfs/dbraw/zinc/26/40/50/566264050.db2.gz YXOHIRUAKPULHF-UHFFFAOYSA-N -1 0 196.124 0.912 10 0 ACAERM CC(=O)C(C(C)=O)=C([O-])C(F)F 122660306 566264486 /nfs/dbraw/zinc/26/44/86/566264486.db2.gz SFGDZXUOPOEQGN-UHFFFAOYSA-N -1 0 178.134 0.615 10 0 ACAERM COCCCS(=O)[O-] 197694692 566276437 /nfs/dbraw/zinc/27/64/37/566276437.db2.gz SKVNXVIZRCDAPH-UHFFFAOYSA-N -1 0 138.188 0.245 10 0 ACAERM CCC(=O)CSc1nc(=O)[nH][nH]1 204484415 566278850 /nfs/dbraw/zinc/27/88/50/566278850.db2.gz DGWSQDNHVZUBMT-UHFFFAOYSA-N -1 0 187.224 0.169 10 0 ACAERM CCc1cc(=O)n2nc(OC)[n-]c2n1 253621337 566288403 /nfs/dbraw/zinc/28/84/03/566288403.db2.gz SEEIJKXSMBMXFP-UHFFFAOYSA-N -1 0 194.194 0.401 10 0 ACAERM CCc1cc([N-]S(C)(=O)=O)no1 306223790 566292341 /nfs/dbraw/zinc/29/23/41/566292341.db2.gz YZJMVQHINYJRAE-UHFFFAOYSA-N -1 0 190.224 0.609 10 0 ACAERM O=C([O-])[C@H]1CCO[C@]12CCSC2 675079355 566310792 /nfs/dbraw/zinc/31/07/92/566310792.db2.gz CVCLYKYGLIUGNS-SVRRBLITSA-N -1 0 188.248 0.983 10 0 ACAERM O=C([O-])[C@H]1CCO[C@@]12CCSC2 675079346 566311643 /nfs/dbraw/zinc/31/16/43/566311643.db2.gz CVCLYKYGLIUGNS-HTRCEHHLSA-N -1 0 188.248 0.983 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@]12CCSC2 675079357 566311881 /nfs/dbraw/zinc/31/18/81/566311881.db2.gz CVCLYKYGLIUGNS-XPUUQOCRSA-N -1 0 188.248 0.983 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@@]12CCSC2 675079349 566312671 /nfs/dbraw/zinc/31/26/71/566312671.db2.gz CVCLYKYGLIUGNS-POYBYMJQSA-N -1 0 188.248 0.983 10 0 ACAERM CC(C)O[N-]C(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 1261269902 1170112612 /nfs/dbraw/zinc/11/26/12/1170112612.db2.gz CMYWOPQCQKZGAB-YIZRAAEISA-N -1 0 199.250 0.868 10 0 ACAERM O=c1c2c([n-]n1-c1nnc[nH]1)CCC2 1261891085 1170121084 /nfs/dbraw/zinc/12/10/84/1170121084.db2.gz XZAISVQLDDXQEF-RXMQYKEDSA-N -1 0 191.194 0.307 10 0 ACAERM O=c1c2c([n-]n1-c1nnc[nH]1)CCC2 1261891086 1170121539 /nfs/dbraw/zinc/12/15/39/1170121539.db2.gz XZAISVQLDDXQEF-YFKPBYRVSA-N -1 0 191.194 0.307 10 0 ACAERM Cc1nocc1CN(C)[C@@H](C)C(=O)[O-] 1262156802 1170125561 /nfs/dbraw/zinc/12/55/61/1170125561.db2.gz FBBMZXBEHXKFFV-ZETCQYMHSA-N -1 0 198.222 0.888 10 0 ACAERM Cc1conc1COCc1nnn[n-]1 1262159648 1170126451 /nfs/dbraw/zinc/12/64/51/1170126451.db2.gz DYYQEMIPGIGINK-UHFFFAOYSA-N -1 0 195.182 0.213 10 0 ACAERM CO[N-]C(=O)C1=NC(=O)C(C)S1 1263704805 1170147137 /nfs/dbraw/zinc/14/71/37/1170147137.db2.gz DLZNIPPNDMQQIY-UHFFFAOYSA-N -1 0 188.208 0.448 10 0 ACAERM O=C([N-]OC1CCC1)[C@@H]1C[C@H]1F 1263835722 1170148511 /nfs/dbraw/zinc/14/85/11/1170148511.db2.gz CDGLAZQGKJBAQJ-RNFRBKRXSA-N -1 0 173.187 0.945 10 0 ACAERM O=C([N-]OC1CCC1)[C@H]1C[C@H]1F 1263835721 1170148563 /nfs/dbraw/zinc/14/85/63/1170148563.db2.gz CDGLAZQGKJBAQJ-NKWVEPMBSA-N -1 0 173.187 0.945 10 0 ACAERM O=C([N-]OC1CCC1)[C@@H]1C[C@@H]1F 1263835723 1170148800 /nfs/dbraw/zinc/14/88/00/1170148800.db2.gz CDGLAZQGKJBAQJ-RQJHMYQMSA-N -1 0 173.187 0.945 10 0 ACAERM CCN(OC)C(=O)c1c[n-]ncc1=O 1263937860 1170149411 /nfs/dbraw/zinc/14/94/11/1170149411.db2.gz URXAVUHEEBMZAN-UHFFFAOYSA-N -1 0 197.194 0.206 10 0 ACAERM O=C([N-]OC1CCC1)[C@H]1C[C@@H]1F 1263835720 1170150000 /nfs/dbraw/zinc/15/00/00/1170150000.db2.gz CDGLAZQGKJBAQJ-BQBZGAKWSA-N -1 0 173.187 0.945 10 0 ACAERM CO[N-]C(=O)C(=O)c1cccc(C)c1 1290649899 1170171014 /nfs/dbraw/zinc/17/10/14/1170171014.db2.gz YLACZUCRHRZLPD-UHFFFAOYSA-N -1 0 193.202 0.855 10 0 ACAERM CC(C)(CO)O[N-]C(=O)C(C)(C)F 1298077762 1170175738 /nfs/dbraw/zinc/17/57/38/1170175738.db2.gz NKANHJJSADTPQT-UHFFFAOYSA-N -1 0 193.218 0.553 10 0 ACAERM C[C@@H](O)C(=O)[N-]Oc1ccccc1F 1303332554 1170178256 /nfs/dbraw/zinc/17/82/56/1170178256.db2.gz CYRBVSZOXGUXCH-ZCFIWIBFSA-N -1 0 199.181 0.617 10 0 ACAERM CC(=O)C1(C(=O)[N-]OC2CCC2)CC1 1306852739 1170178840 /nfs/dbraw/zinc/17/88/40/1170178840.db2.gz SHCRRNLPMVYPNP-UHFFFAOYSA-N -1 0 197.234 0.956 10 0 ACAERM O=C(CO)[N-]Oc1ccccc1F 1303333096 1170179093 /nfs/dbraw/zinc/17/90/93/1170179093.db2.gz DYIZJGSEUSVENH-UHFFFAOYSA-N -1 0 185.154 0.228 10 0 ACAERM O=C([O-])CNC(=O)C1(CF)CCC1 1326355552 1170241001 /nfs/dbraw/zinc/24/10/01/1170241001.db2.gz ACUSMPRYBAPYRJ-UHFFFAOYSA-N -1 0 189.186 0.327 10 0 ACAERM O=C([N-]OCCO)C1(CF)CCC1 1329542358 1170269674 /nfs/dbraw/zinc/26/96/74/1170269674.db2.gz QVKXISJRTFREAD-UHFFFAOYSA-N -1 0 191.202 0.166 10 0 ACAERM CC(=O)NCc1nocc1C(=O)[O-] 1329657741 1170271535 /nfs/dbraw/zinc/27/15/35/1170271535.db2.gz XIBVNOXASMZXNQ-UHFFFAOYSA-N -1 0 184.151 0.009 10 0 ACAERM Cc1cc(=O)n(-c2ccn(C)n2)[n-]1 1329631202 1170272011 /nfs/dbraw/zinc/27/20/11/1170272011.db2.gz CPSWWEGOLNVRJM-UHFFFAOYSA-N -1 0 178.195 0.533 10 0 ACAERM CCc1cc(=O)n(-c2nnc[nH]2)[n-]1 1332276176 1170302889 /nfs/dbraw/zinc/30/28/89/1170302889.db2.gz FCDYCZUFKIJTTL-UHFFFAOYSA-N -1 0 179.183 0.307 10 0 ACAERM CC(C)=CCOCc1nnn[n-]1 1332447090 1170307074 /nfs/dbraw/zinc/30/70/74/1170307074.db2.gz BRIBEJVHJPTGNQ-UHFFFAOYSA-N -1 0 168.200 0.683 10 0 ACAERM CCO[N-]C(=O)c1cn(C)ccc1=O 1332656737 1170311130 /nfs/dbraw/zinc/31/11/30/1170311130.db2.gz OBCDYDAHNBPMFT-UHFFFAOYSA-N -1 0 196.206 0.067 10 0 ACAERM C[C@H](O)[C@@H](NCc1ccoc1)C(=O)[O-] 1333188283 1170319612 /nfs/dbraw/zinc/31/96/12/1170319612.db2.gz SSBZXCDKAAEFDU-POYBYMJQSA-N -1 0 199.206 0.203 10 0 ACAERM O=C([O-])[C@@H](F)CNCc1ccoc1 1333187488 1170320785 /nfs/dbraw/zinc/32/07/85/1170320785.db2.gz NSOKRWJWJXOJKE-ZETCQYMHSA-N -1 0 187.170 0.792 10 0 ACAERM Cc1ncc(COCc2nnn[n-]2)o1 1333151222 1170320846 /nfs/dbraw/zinc/32/08/46/1170320846.db2.gz WBQLSOOCRWYUMX-UHFFFAOYSA-N -1 0 195.182 0.213 10 0 ACAERM CO[C@H]1C[C@@H](COCc2nnn[n-]2)C1 1334805756 1170343998 /nfs/dbraw/zinc/34/39/98/1170343998.db2.gz IJIYUJASVBAZDH-KNVOCYPGSA-N -1 0 198.226 0.141 10 0 ACAERM C[C@H](O)[C@H](NCc1ccoc1)C(=O)[O-] 1334845277 1170348951 /nfs/dbraw/zinc/34/89/51/1170348951.db2.gz SSBZXCDKAAEFDU-XPUUQOCRSA-N -1 0 199.206 0.203 10 0 ACAERM O=C(CC1CC1)N[C@H]1CC[C@H]1C(=O)[O-] 1339914059 1170422542 /nfs/dbraw/zinc/42/25/42/1170422542.db2.gz KZQJEOFKSLJVGY-SFYZADRCSA-N -1 0 197.234 0.766 10 0 ACAERM CC/C(C)=C\C(=O)OCc1nnn[n-]1 1343952432 1170459926 /nfs/dbraw/zinc/45/99/26/1170459926.db2.gz FWHAQEUDRJVRCP-XQRVVYSFSA-N -1 0 196.210 0.599 10 0 ACAERM CC/C(C)=C/C(=O)OCc1nnn[n-]1 1343952431 1170459987 /nfs/dbraw/zinc/45/99/87/1170459987.db2.gz FWHAQEUDRJVRCP-GQCTYLIASA-N -1 0 196.210 0.599 10 0 ACAERM C[C@@H](CC(=O)[O-])NC(=O)[C@H]1C[C@@H]1F 1344551930 1170464722 /nfs/dbraw/zinc/46/47/22/1170464722.db2.gz WVYOUGNGRFDMJE-ZLUOBGJFSA-N -1 0 189.186 0.324 10 0 ACAERM CC(=O)N1CC[C@H]([C@@H](F)C(=O)[O-])C1 1344532832 1170464775 /nfs/dbraw/zinc/46/47/75/1170464775.db2.gz HBJVAMCKQUHCBY-NKWVEPMBSA-N -1 0 189.186 0.278 10 0 ACAERM C[C@@H](CC(=O)[O-])NC(=O)[C@@H]1C[C@H]1F 1344551928 1170464968 /nfs/dbraw/zinc/46/49/68/1170464968.db2.gz WVYOUGNGRFDMJE-KVQBGUIXSA-N -1 0 189.186 0.324 10 0 ACAERM C[C@@H](CC(=O)[O-])NC(=O)[C@@H]1C[C@@H]1F 1344551927 1170465164 /nfs/dbraw/zinc/46/51/64/1170465164.db2.gz WVYOUGNGRFDMJE-JKUQZMGJSA-N -1 0 189.186 0.324 10 0 ACAERM CC(=O)N1CC[C@@H]([C@@H](F)C(=O)[O-])C1 1344532837 1170465259 /nfs/dbraw/zinc/46/52/59/1170465259.db2.gz HBJVAMCKQUHCBY-RNFRBKRXSA-N -1 0 189.186 0.278 10 0 ACAERM C[C@@H](CC(=O)[O-])NC(=O)[C@H]1C[C@H]1F 1344551924 1170465461 /nfs/dbraw/zinc/46/54/61/1170465461.db2.gz WVYOUGNGRFDMJE-HCWXCVPCSA-N -1 0 189.186 0.324 10 0 ACAERM CC(=O)N1CC[C@@H]([C@H](F)C(=O)[O-])C1 1344532839 1170465493 /nfs/dbraw/zinc/46/54/93/1170465493.db2.gz HBJVAMCKQUHCBY-RQJHMYQMSA-N -1 0 189.186 0.278 10 0 ACAERM CC(=O)N1CC[C@H]([C@H](F)C(=O)[O-])C1 1344532829 1170465508 /nfs/dbraw/zinc/46/55/08/1170465508.db2.gz HBJVAMCKQUHCBY-BQBZGAKWSA-N -1 0 189.186 0.278 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1 1344537130 1170465822 /nfs/dbraw/zinc/46/58/22/1170465822.db2.gz XWAMXMYOISTMHV-OOJXKGFFSA-N -1 0 197.234 0.622 10 0 ACAERM O=C(OCc1nnn[n-]1)[C@H]1CC12CC2 1348850130 1170505800 /nfs/dbraw/zinc/50/58/00/1170505800.db2.gz MUHJNMJRFILAKI-RXMQYKEDSA-N -1 0 194.194 0.043 10 0 ACAERM O=C(OCc1nnn[n-]1)[C@@H]1CC12CC2 1348850135 1170506942 /nfs/dbraw/zinc/50/69/42/1170506942.db2.gz MUHJNMJRFILAKI-YFKPBYRVSA-N -1 0 194.194 0.043 10 0 ACAERM CC1(C)C[C@H]1C(=O)OCc1nnn[n-]1 1348849758 1170507101 /nfs/dbraw/zinc/50/71/01/1170507101.db2.gz JOMCNNXNVVYUKC-YFKPBYRVSA-N -1 0 196.210 0.289 10 0 ACAERM CN(CCOCC(=O)[O-])CC(F)F 1349583709 1170510647 /nfs/dbraw/zinc/51/06/47/1170510647.db2.gz RCDMVCKRNQWTIC-UHFFFAOYSA-N -1 0 197.181 0.285 10 0 ACAERM O=C(NC1(C(=O)[O-])CC1)C12CC(C1)C2 1351728630 1170528273 /nfs/dbraw/zinc/52/82/73/1170528273.db2.gz HTIXIUURWUGNFJ-UHFFFAOYSA-N -1 0 195.218 0.520 10 0 ACAERM CCO[N-]C(=O)[C@H](F)CC 1353423668 1170538634 /nfs/dbraw/zinc/53/86/34/1170538634.db2.gz BOPRUJDZVNWZCA-RXMQYKEDSA-N -1 0 149.165 0.802 10 0 ACAERM CCO[N-]C(=O)[C@@H](F)CC 1353423672 1170540235 /nfs/dbraw/zinc/54/02/35/1170540235.db2.gz BOPRUJDZVNWZCA-YFKPBYRVSA-N -1 0 149.165 0.802 10 0 ACAERM CO[N-]C(=O)CSC1CC1 1441024616 1170566334 /nfs/dbraw/zinc/56/63/34/1170566334.db2.gz NKSMAAGSKHAAKR-UHFFFAOYSA-N -1 0 161.226 0.560 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@H]1F 1441029419 1170566928 /nfs/dbraw/zinc/56/69/28/1170566928.db2.gz ZESDORPMVWIJCE-QWWZWVQMSA-N -1 0 133.122 0.022 10 0 ACAERM CO[N-]C(=O)[C@H](C)c1ccccn1 1441028217 1170566943 /nfs/dbraw/zinc/56/69/43/1170566943.db2.gz VWFHEZLWXUYKSW-SSDOTTSWSA-N -1 0 180.207 0.863 10 0 ACAERM CO[N-]C(=O)[C@H]1C[C@@H]1F 1441029416 1170567246 /nfs/dbraw/zinc/56/72/46/1170567246.db2.gz ZESDORPMVWIJCE-IMJSIDKUSA-N -1 0 133.122 0.022 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@@H]1F 1441029406 1170567426 /nfs/dbraw/zinc/56/74/26/1170567426.db2.gz ZESDORPMVWIJCE-DMTCNVIQSA-N -1 0 133.122 0.022 10 0 ACAERM CO[N-]C(=O)[C@H]1C[C@H]1F 1441029418 1170567623 /nfs/dbraw/zinc/56/76/23/1170567623.db2.gz ZESDORPMVWIJCE-IUYQGCFVSA-N -1 0 133.122 0.022 10 0 ACAERM CO[N-]C(=O)[C@@H](C)c1ccccn1 1441028220 1170568257 /nfs/dbraw/zinc/56/82/57/1170568257.db2.gz VWFHEZLWXUYKSW-ZETCQYMHSA-N -1 0 180.207 0.863 10 0 ACAERM Cc1[nH]c[nH+]c1CC(=O)[N-]OC(C)C 1450267213 1170570117 /nfs/dbraw/zinc/57/01/17/1170570117.db2.gz AAFQOKJECKRILV-UHFFFAOYSA-N -1 0 197.238 0.717 10 0 ACAERM C[C@H](O)C(=O)[N-]Oc1ccc(F)cc1 1453036226 1170571537 /nfs/dbraw/zinc/57/15/37/1170571537.db2.gz RPROGUFKDALIOX-LURJTMIESA-N -1 0 199.181 0.617 10 0 ACAERM COCC(=O)[N-]Oc1ccccc1F 1455476215 1170571841 /nfs/dbraw/zinc/57/18/41/1170571841.db2.gz QQCWEVGTPXGGHG-UHFFFAOYSA-N -1 0 199.181 0.882 10 0 ACAERM CO[N-]C(=O)c1cc(F)c[nH]c1=O 1463995922 1170585949 /nfs/dbraw/zinc/58/59/49/1170585949.db2.gz OHOPZAIJDJPKTO-UHFFFAOYSA-N -1 0 186.142 0.218 10 0 ACAERM C[C@@H](O)C(=O)[N-]Oc1ccc(F)cc1 1469937957 1170591922 /nfs/dbraw/zinc/59/19/22/1170591922.db2.gz RPROGUFKDALIOX-ZCFIWIBFSA-N -1 0 199.181 0.617 10 0 ACAERM O=C(OCc1nnn[n-]1)C12CC(C1)C2 1515652088 1170613945 /nfs/dbraw/zinc/61/39/45/1170613945.db2.gz DXMPPLYTNKZNBY-UHFFFAOYSA-N -1 0 194.194 0.043 10 0 ACAERM CCNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1 1526676127 1170636863 /nfs/dbraw/zinc/63/68/63/1170636863.db2.gz GYMNIIUXKBZXGW-OLQVQODUSA-N -1 0 171.196 0.233 10 0 ACAERM CC(C)O[N-]C(=O)[C@@H]1C[C@H]1F 1528469050 1170638505 /nfs/dbraw/zinc/63/85/05/1170638505.db2.gz COUZRCKFIPEFQP-PHDIDXHHSA-N -1 0 161.176 0.801 10 0 ACAERM CC(C)O[N-]C(=O)[C@H]1C[C@H]1F 1528469035 1170639045 /nfs/dbraw/zinc/63/90/45/1170639045.db2.gz COUZRCKFIPEFQP-NTSWFWBYSA-N -1 0 161.176 0.801 10 0 ACAERM CC(C)O[N-]C(=O)[C@@H]1C[C@@H]1F 1528469052 1170639084 /nfs/dbraw/zinc/63/90/84/1170639084.db2.gz COUZRCKFIPEFQP-RITPCOANSA-N -1 0 161.176 0.801 10 0 ACAERM CC(C)O[N-]C(=O)[C@H]1C[C@@H]1F 1528469058 1170639205 /nfs/dbraw/zinc/63/92/05/1170639205.db2.gz COUZRCKFIPEFQP-WDSKDSINSA-N -1 0 161.176 0.801 10 0 ACAERM CCO[N-]C(=O)C1(C(=O)CC)CC1 1539913941 1170644222 /nfs/dbraw/zinc/64/42/22/1170644222.db2.gz NHCSZWWETGHBOT-UHFFFAOYSA-N -1 0 185.223 0.813 10 0 ACAERM CCO[N-]C(=O)[C@@H]1CCC=CO1 1540646076 1170646198 /nfs/dbraw/zinc/64/61/98/1170646198.db2.gz VVYKSBUBIIOYDD-ZETCQYMHSA-N -1 0 171.196 0.747 10 0 ACAERM CCO[N-]C(=O)[C@H]1CCC=CO1 1540646075 1170647309 /nfs/dbraw/zinc/64/73/09/1170647309.db2.gz VVYKSBUBIIOYDD-SSDOTTSWSA-N -1 0 171.196 0.747 10 0 ACAERM CO[N-]C(=O)C1(C(=O)C2CC2)CC1 1543180850 1170648601 /nfs/dbraw/zinc/64/86/01/1170648601.db2.gz JZLASBMDUXQJGO-UHFFFAOYSA-N -1 0 183.207 0.423 10 0 ACAERM CC(=O)N[C@H](C)c1nn(C)cc1[O-] 1558683222 1170653635 /nfs/dbraw/zinc/65/36/35/1170653635.db2.gz YBQPJQSHRRMCJG-RXMQYKEDSA-N -1 0 183.211 0.323 10 0 ACAERM CC(=O)N[C@@H](C)c1nn(C)cc1[O-] 1558683223 1170653657 /nfs/dbraw/zinc/65/36/57/1170653657.db2.gz YBQPJQSHRRMCJG-YFKPBYRVSA-N -1 0 183.211 0.323 10 0 ACAERM C[C@H](O)C(=O)[N-]Oc1ccccc1F 1558225289 1170653696 /nfs/dbraw/zinc/65/36/96/1170653696.db2.gz CYRBVSZOXGUXCH-LURJTMIESA-N -1 0 199.181 0.617 10 0 ACAERM CONC(=O)Cc1ccnc(F)c1 1588187441 1170767765 /nfs/dbraw/zinc/76/77/65/1170767765.db2.gz QAVIRALFDAGDSS-UHFFFAOYSA-N -1 0 184.170 0.441 10 0 ACAERM CONC(=O)c1cccc(O)c1F 1588187781 1170767848 /nfs/dbraw/zinc/76/78/48/1170767848.db2.gz VWPDGXBMTWPOKM-UHFFFAOYSA-N -1 0 185.154 0.823 10 0 ACAERM C=CC=CCC(=O)Nc1nn[nH]n1 1618458726 1170816973 /nfs/dbraw/zinc/81/69/73/1170816973.db2.gz BECXTEKMMUOQRE-ARJAWSKDSA-N -1 0 179.183 0.271 10 0 ACAERM C=CC=CCC(=O)Nc1nn[nH]n1 1618458727 1170819537 /nfs/dbraw/zinc/81/95/37/1170819537.db2.gz BECXTEKMMUOQRE-ONEGZZNKSA-N -1 0 179.183 0.271 10 0 ACAERM CC[C@@H](F)C(=O)[N-]OC 1624086177 1170832654 /nfs/dbraw/zinc/83/26/54/1170832654.db2.gz CBWTVHQBKLMOON-SCSAIBSYSA-N -1 0 135.138 0.412 10 0 ACAERM CC[C@H](F)C(=O)[N-]OC 1624086176 1170833007 /nfs/dbraw/zinc/83/30/07/1170833007.db2.gz CBWTVHQBKLMOON-BYPYZUCNSA-N -1 0 135.138 0.412 10 0 ACAERM CC(C)(CO)O[N-]C(=O)C(C)(F)F 1624404876 1170833254 /nfs/dbraw/zinc/83/32/54/1170833254.db2.gz ZPRVLSBIESNXGR-UHFFFAOYSA-N -1 0 197.181 0.460 10 0 ACAERM CO[N-]C(=O)[C@H]1CCC=CO1 1625151260 1170833380 /nfs/dbraw/zinc/83/33/80/1170833380.db2.gz FVKXAZLTXUOCEY-ZCFIWIBFSA-N -1 0 157.169 0.357 10 0 ACAERM CCC(=O)C1(C(=O)[N-]OC)CC1 1624086123 1170834076 /nfs/dbraw/zinc/83/40/76/1170834076.db2.gz ADWVYLBMWFULKN-UHFFFAOYSA-N -1 0 171.196 0.423 10 0 ACAERM CO[N-]C(=O)[C@@H]1CCC=CO1 1625151259 1170834099 /nfs/dbraw/zinc/83/40/99/1170834099.db2.gz FVKXAZLTXUOCEY-LURJTMIESA-N -1 0 157.169 0.357 10 0 ACAERM CO[N-]C(=O)Cc1cccc(OC)n1 1625151845 1170835242 /nfs/dbraw/zinc/83/52/42/1170835242.db2.gz SOEKQTUOKYXBNX-UHFFFAOYSA-N -1 0 196.206 0.310 10 0 ACAERM CO[N-]C(=O)COc1ccsn1 1625151820 1170836100 /nfs/dbraw/zinc/83/61/00/1170836100.db2.gz SFFJEJGCNMFVDO-UHFFFAOYSA-N -1 0 188.208 0.200 10 0 ACAERM O=C(c1c[n-]ncc1=O)N1CC=CC1 1625907302 1170837017 /nfs/dbraw/zinc/83/70/17/1170837017.db2.gz QQDKUPNBDIENAU-UHFFFAOYSA-N -1 0 191.190 0.194 10 0 ACAERM O=C(CO)[N-]Oc1ccc(F)cc1 1632409015 1170845264 /nfs/dbraw/zinc/84/52/64/1170845264.db2.gz STCNVXVZJNWGDD-UHFFFAOYSA-N -1 0 185.154 0.228 10 0 ACAERM O=C([N-]c1cnoc1)c1n[nH]cc1F 1632212291 1170845511 /nfs/dbraw/zinc/84/55/11/1170845511.db2.gz IGHJWMQIQHITHH-UHFFFAOYSA-N -1 0 196.141 0.789 10 0 ACAERM CC1CN(C(=O)c2ccc(O)cn2)C1 1635493656 1170850053 /nfs/dbraw/zinc/85/00/53/1170850053.db2.gz DQWGMNVNJYDVFM-UHFFFAOYSA-N -1 0 192.218 0.879 10 0 ACAERM CC(C)O[N-]C(=O)[C@]1(F)CCOC1 1641542286 1170858035 /nfs/dbraw/zinc/85/80/35/1170858035.db2.gz AAMIFFOKMOVWHD-QMMMGPOBSA-N -1 0 191.202 0.571 10 0 ACAERM CC(C)O[N-]C(=O)[C@@]1(F)CCOC1 1641542285 1170859652 /nfs/dbraw/zinc/85/96/52/1170859652.db2.gz AAMIFFOKMOVWHD-MRVPVSSYSA-N -1 0 191.202 0.571 10 0 ACAERM CCC=CCNC(=O)c1n[nH]c(=O)[n-]1 1648822797 1170888001 /nfs/dbraw/zinc/88/80/01/1170888001.db2.gz VWLPVBJHSDCRML-ARJAWSKDSA-N -1 0 196.210 0.206 10 0 ACAERM CCC=CCNC(=O)c1n[nH]c(=O)[n-]1 1648822798 1170888683 /nfs/dbraw/zinc/88/86/83/1170888683.db2.gz VWLPVBJHSDCRML-ONEGZZNKSA-N -1 0 196.210 0.206 10 0 ACAERM CC(=O)N(Cc1nnn[n-]1)CC(C)C 1651180425 1170890214 /nfs/dbraw/zinc/89/02/14/1170890214.db2.gz GFDDDZDTWGFYNR-UHFFFAOYSA-N -1 0 197.242 0.204 10 0 ACAERM CCC(=O)NC1(c2nnn[n-]2)CCC1 1651218783 1170891383 /nfs/dbraw/zinc/89/13/83/1170891383.db2.gz WWVFRUCPTDDWBC-UHFFFAOYSA-N -1 0 195.226 0.105 10 0 ACAERM CC(=O)C1(C(=O)[N-]OC(C)C)CC1 1654610232 1170919318 /nfs/dbraw/zinc/91/93/18/1170919318.db2.gz NSWIVEJCGJSPCJ-UHFFFAOYSA-N -1 0 185.223 0.812 10 0 ACAERM CCC1=C(C(=O)[O-])N2C(=O)C[C@@H]2O1 138747255 571672344 /nfs/dbraw/zinc/67/23/44/571672344.db2.gz QECPIDMVOFTCQN-LURJTMIESA-N -1 0 183.163 0.281 10 0 ACAERM Nc1cc2c(c(C(=O)[O-])c1)OCOC2 213821422 571672497 /nfs/dbraw/zinc/67/24/97/571672497.db2.gz VSBNRGLRLZSWRF-UHFFFAOYSA-N -1 0 195.174 0.834 10 0 ACAERM Nc1cc2c(c(C(=O)[O-])c1)COCO2 213821675 571672628 /nfs/dbraw/zinc/67/26/28/571672628.db2.gz JUYUJROOFHSEQP-UHFFFAOYSA-N -1 0 195.174 0.834 10 0 ACAERM Nc1cc2c(c(C(=O)[O-])c1O)COC2 213821856 571672757 /nfs/dbraw/zinc/67/27/57/571672757.db2.gz HEUZIXWHYFDRFP-UHFFFAOYSA-N -1 0 195.174 0.703 10 0 ACAERM Nc1cc(C(=O)[O-])cc2c1OCOC2 213821583 571672772 /nfs/dbraw/zinc/67/27/72/571672772.db2.gz JRIOSRPWZMCZDK-UHFFFAOYSA-N -1 0 195.174 0.834 10 0 ACAERM O=C([O-])c1cc(O)cc2[nH]c(=O)oc12 213819746 571673165 /nfs/dbraw/zinc/67/31/65/571673165.db2.gz CMRKGZXLVOOJAX-UHFFFAOYSA-N -1 0 195.130 0.525 10 0 ACAERM C[C@@](N)(C(=O)[O-])C(F)(F)Cl 38949679 571673551 /nfs/dbraw/zinc/67/35/51/571673551.db2.gz JILZZQHDWZNUTJ-GSVOUGTGSA-N -1 0 173.546 0.620 10 0 ACAERM COc1ncc(C(=O)[O-])c2c1CCO2 213821241 571673595 /nfs/dbraw/zinc/67/35/95/571673595.db2.gz RULKXLGTKWRIOO-UHFFFAOYSA-N -1 0 195.174 0.723 10 0 ACAERM CCC1=C(C(=O)[O-])N2C(=O)C[C@H]2O1 138747361 571673709 /nfs/dbraw/zinc/67/37/09/571673709.db2.gz QECPIDMVOFTCQN-ZCFIWIBFSA-N -1 0 183.163 0.281 10 0 ACAERM Nc1cc(C(=O)[O-])cc2c1COCO2 213821769 571673992 /nfs/dbraw/zinc/67/39/92/571673992.db2.gz VIEWICXSPOGPDQ-UHFFFAOYSA-N -1 0 195.174 0.834 10 0 ACAERM Nc1c(O)c(C(=O)[O-])cc2c1COC2 213821942 571674013 /nfs/dbraw/zinc/67/40/13/571674013.db2.gz JPZVDZLSTZNXHL-UHFFFAOYSA-N -1 0 195.174 0.703 10 0 ACAERM O=C([O-])CC/C=C\CO 90194511 571674284 /nfs/dbraw/zinc/67/42/84/571674284.db2.gz GMHRXXGPLXKTCN-IWQZZHSRSA-N -1 0 130.143 0.400 10 0 ACAERM C[C@](N)(C(=O)[O-])C(F)(F)Cl 38949681 571674527 /nfs/dbraw/zinc/67/45/27/571674527.db2.gz JILZZQHDWZNUTJ-VKHMYHEASA-N -1 0 173.546 0.620 10 0 ACAERM O=C([O-])CCc1cnnn1CC1CC1 213842854 571674568 /nfs/dbraw/zinc/67/45/68/571674568.db2.gz NTUMUCGEOYNLLB-UHFFFAOYSA-N -1 0 195.222 0.705 10 0 ACAERM CCc1nc(N)ncc1CCC(=O)[O-] 213841805 571674677 /nfs/dbraw/zinc/67/46/77/571674677.db2.gz MSLIUPXKTGTGJO-UHFFFAOYSA-N -1 0 195.222 0.638 10 0 ACAERM O=C([O-])C1(Cn2ccnn2)CCCC1 213840461 571674685 /nfs/dbraw/zinc/67/46/85/571674685.db2.gz JYKAZRNBCHJNCG-UHFFFAOYSA-N -1 0 195.222 0.923 10 0 ACAERM O=C([O-])Cc1ncnn1CC1CCC1 213843169 571675154 /nfs/dbraw/zinc/67/51/54/571675154.db2.gz VNGKYIRXMCAXDP-UHFFFAOYSA-N -1 0 195.222 0.705 10 0 ACAERM CC(C)Cc1c(N)ncnc1C(=O)[O-] 213843721 571674729 /nfs/dbraw/zinc/67/47/29/571674729.db2.gz PSNBOXOJMRIENJ-UHFFFAOYSA-N -1 0 195.222 0.956 10 0 ACAERM CCc1nc2n(c1C(=O)[O-])CCNC2 213842450 571674738 /nfs/dbraw/zinc/67/47/38/571674738.db2.gz DNZNOPAFDYPQJZ-UHFFFAOYSA-N -1 0 195.222 0.247 10 0 ACAERM C[C@@H](C(=O)[O-])c1nc(C2CC2)nn1C 213840794 571674894 /nfs/dbraw/zinc/67/48/94/571674894.db2.gz XMRATHBQAFOMIX-RXMQYKEDSA-N -1 0 195.222 0.881 10 0 ACAERM O=C([O-])CCc1ncnn1CC1CC1 213843251 571674936 /nfs/dbraw/zinc/67/49/36/571674936.db2.gz OFVSXBKBAFYWNZ-UHFFFAOYSA-N -1 0 195.222 0.705 10 0 ACAERM CCc1c(C(=O)[O-])nc2n1CCNC2 213842530 571674951 /nfs/dbraw/zinc/67/49/51/571674951.db2.gz XKSNGEKLCGKPLQ-UHFFFAOYSA-N -1 0 195.222 0.247 10 0 ACAERM Nc1cc(C(=O)[O-])cc2snnc12 213827666 571675017 /nfs/dbraw/zinc/67/50/17/571675017.db2.gz VZDDUPHYWCVTFM-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM C[C@H](C(=O)[O-])c1ncnn1CC1CC1 213843333 571675044 /nfs/dbraw/zinc/67/50/44/571675044.db2.gz KGBOWKPQEXUSHA-LURJTMIESA-N -1 0 195.222 0.876 10 0 ACAERM O=C([O-])/C=C(/SCCO)C(F)F 213824131 571675208 /nfs/dbraw/zinc/67/52/08/571675208.db2.gz PGAZGGFPDQYJHN-ONEGZZNKSA-N -1 0 198.190 0.946 10 0 ACAERM CNc1ncc(CCC(=O)[O-])c(C)n1 213841312 571675420 /nfs/dbraw/zinc/67/54/20/571675420.db2.gz CIAHYTUFOFKJHL-UHFFFAOYSA-N -1 0 195.222 0.844 10 0 ACAERM C[C@H](C(=O)[O-])c1cnnn1CC1CC1 213842942 571675455 /nfs/dbraw/zinc/67/54/55/571675455.db2.gz MWIMZTOCJAGFRF-LURJTMIESA-N -1 0 195.222 0.876 10 0 ACAERM C[C@H](C(=O)[O-])c1nc(C2CC2)nn1C 213840734 571675586 /nfs/dbraw/zinc/67/55/86/571675586.db2.gz XMRATHBQAFOMIX-YFKPBYRVSA-N -1 0 195.222 0.881 10 0 ACAERM NC(=O)Nc1c(N)cccc1C(=O)[O-] 213823257 571675621 /nfs/dbraw/zinc/67/56/21/571675621.db2.gz HJYFXYTYGFURKF-UHFFFAOYSA-N -1 0 195.178 0.458 10 0 ACAERM Cn1nc(C(=O)[O-])c(C2CCC2)c1N 213843804 571675632 /nfs/dbraw/zinc/67/56/32/571675632.db2.gz VPBUUJMBAREACG-UHFFFAOYSA-N -1 0 195.222 0.968 10 0 ACAERM O=C([O-])/C=C(\SCCO)C(F)F 213824061 571675658 /nfs/dbraw/zinc/67/56/58/571675658.db2.gz PGAZGGFPDQYJHN-ARJAWSKDSA-N -1 0 198.190 0.946 10 0 ACAERM Nc1cc(C(=O)[O-])cc2nnsc12 213827744 571675662 /nfs/dbraw/zinc/67/56/62/571675662.db2.gz UVNUDKHKTIOAOB-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM CC(C)(C)N(CC(=O)[O-])C1COC1 687715140 571675748 /nfs/dbraw/zinc/67/57/48/571675748.db2.gz JCXOZAIFYSVMNA-UHFFFAOYSA-N -1 0 187.239 0.570 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnnn1CC1CC1 213842999 571675756 /nfs/dbraw/zinc/67/57/56/571675756.db2.gz MWIMZTOCJAGFRF-ZCFIWIBFSA-N -1 0 195.222 0.876 10 0 ACAERM CCc1nc(NC)ncc1CC(=O)[O-] 213841644 571675851 /nfs/dbraw/zinc/67/58/51/571675851.db2.gz CLUFUZUSVQCQQU-UHFFFAOYSA-N -1 0 195.222 0.708 10 0 ACAERM C[C@@H](C(=O)[O-])c1ncnn1CC1CC1 213843392 571675924 /nfs/dbraw/zinc/67/59/24/571675924.db2.gz KGBOWKPQEXUSHA-ZCFIWIBFSA-N -1 0 195.222 0.876 10 0 ACAERM CCc1nc(N)c(CC)c(C(=O)[O-])n1 213840289 571676007 /nfs/dbraw/zinc/67/60/07/571676007.db2.gz FJUDSCKTQGANIJ-UHFFFAOYSA-N -1 0 195.222 0.882 10 0 ACAERM C[C@H](C(=O)[O-])c1nc(C2CC2)n(C)n1 213841028 571676023 /nfs/dbraw/zinc/67/60/23/571676023.db2.gz QECDYNFUKXIMFQ-YFKPBYRVSA-N -1 0 195.222 0.881 10 0 ACAERM O=C([O-])CCc1nnn2c1CCCC2 213839754 571676067 /nfs/dbraw/zinc/67/60/67/571676067.db2.gz SZBLEFNWKIKKAQ-UHFFFAOYSA-N -1 0 195.222 0.632 10 0 ACAERM Nc1n[nH]c(C2CCC2)c1CC(=O)[O-] 213841470 571676078 /nfs/dbraw/zinc/67/60/78/571676078.db2.gz GUZOMSVEIHFYOO-UHFFFAOYSA-N -1 0 195.222 0.887 10 0 ACAERM Cc1c(CCC(=O)[O-])nnn1C1CC1 213840129 571676154 /nfs/dbraw/zinc/67/61/54/571676154.db2.gz STOGUMJFPMYPCH-UHFFFAOYSA-N -1 0 195.222 0.939 10 0 ACAERM Cn1nc(C2CC2)c(CC(=O)[O-])c1N 213841390 571676196 /nfs/dbraw/zinc/67/61/96/571676196.db2.gz CIHAHWUCCYYRGI-UHFFFAOYSA-N -1 0 195.222 0.507 10 0 ACAERM Cc1cc(C(=O)[O-])oc(=O)c1 107440 571676249 /nfs/dbraw/zinc/67/62/49/571676249.db2.gz BZWWYZGKVNJUHN-UHFFFAOYSA-N -1 0 154.121 0.646 10 0 ACAERM O=C([O-])C1(Cn2cncn2)CCCC1 213840374 571676544 /nfs/dbraw/zinc/67/65/44/571676544.db2.gz YTKYMSFMUMRBOE-UHFFFAOYSA-N -1 0 195.222 0.923 10 0 ACAERM Nc1n[nH]c(C2CC2)c1CCC(=O)[O-] 213841552 571676582 /nfs/dbraw/zinc/67/65/82/571676582.db2.gz HZFCGJRNUDEOJR-UHFFFAOYSA-N -1 0 195.222 0.887 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCN(C)C1=O 213860565 571676931 /nfs/dbraw/zinc/67/69/31/571676931.db2.gz AWAVTSFNCFFWPF-PHDIDXHHSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CNC(=O)C1 213860661 571676959 /nfs/dbraw/zinc/67/69/59/571676959.db2.gz WKPIFJKYNPHNQX-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CCNC1=O 213860136 571676967 /nfs/dbraw/zinc/67/69/67/571676967.db2.gz LUIKEADWUMRCLW-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCNC1=O 213860241 571676990 /nfs/dbraw/zinc/67/69/90/571676990.db2.gz LUIKEADWUMRCLW-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCC(=O)N1C 213859945 571677471 /nfs/dbraw/zinc/67/74/71/571677471.db2.gz IBOSQAKVRCLCMJ-RITPCOANSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCC(=O)N1C 213860011 571677732 /nfs/dbraw/zinc/67/77/32/571677732.db2.gz IBOSQAKVRCLCMJ-NTSWFWBYSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CC(=O)N(C)C1 213861039 571677754 /nfs/dbraw/zinc/67/77/54/571677754.db2.gz ISHSMIUUCOLILL-WDSKDSINSA-N -1 0 171.196 0.185 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCC(=O)N1 213859688 571677923 /nfs/dbraw/zinc/67/79/23/571677923.db2.gz JELKYZQXVVLOOB-RITPCOANSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CNC(=O)C1 213860725 571678102 /nfs/dbraw/zinc/67/81/02/571678102.db2.gz WKPIFJKYNPHNQX-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCC(=O)N1 213859752 571678157 /nfs/dbraw/zinc/67/81/57/571678157.db2.gz JELKYZQXVVLOOB-NTSWFWBYSA-N -1 0 171.196 0.376 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCNC1=O 213860299 571678184 /nfs/dbraw/zinc/67/81/84/571678184.db2.gz LUIKEADWUMRCLW-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCC(=O)N1C 213860066 571678226 /nfs/dbraw/zinc/67/82/26/571678226.db2.gz IBOSQAKVRCLCMJ-PHDIDXHHSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CC(=O)N(C)C1 213861095 571678269 /nfs/dbraw/zinc/67/82/69/571678269.db2.gz ISHSMIUUCOLILL-RITPCOANSA-N -1 0 171.196 0.185 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])C1C[NH+](C)C1 213868073 571678295 /nfs/dbraw/zinc/67/82/95/571678295.db2.gz SVEPUHIXEIRKOC-MRVPVSSYSA-N -1 0 171.240 0.905 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CC(=O)N(C)C1 213860921 571678460 /nfs/dbraw/zinc/67/84/60/571678460.db2.gz ISHSMIUUCOLILL-NTSWFWBYSA-N -1 0 171.196 0.185 10 0 ACAERM CCOC(=O)[C@H]1C[C@@H](C(=O)[O-])C1 393377561 571678461 /nfs/dbraw/zinc/67/84/61/571678461.db2.gz YBWUGJCPFKYFBF-OLQVQODUSA-N -1 0 172.180 0.660 10 0 ACAERM CC(C)[C@H](C(=O)[O-])C1C[NH+](C)C1 213868012 571678597 /nfs/dbraw/zinc/67/85/97/571678597.db2.gz SVEPUHIXEIRKOC-QMMMGPOBSA-N -1 0 171.240 0.905 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCN(C)C1=O 213860510 571678659 /nfs/dbraw/zinc/67/86/59/571678659.db2.gz AWAVTSFNCFFWPF-NTSWFWBYSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCN(C)C1=O 213860456 571678749 /nfs/dbraw/zinc/67/87/49/571678749.db2.gz AWAVTSFNCFFWPF-RITPCOANSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CC(=O)N(C)C1 213860974 571678850 /nfs/dbraw/zinc/67/88/50/571678850.db2.gz ISHSMIUUCOLILL-PHDIDXHHSA-N -1 0 171.196 0.185 10 0 ACAERM CC(=O)N1CC[C@H]1[C@@H](C)C(=O)[O-] 213861234 571678910 /nfs/dbraw/zinc/67/89/10/571678910.db2.gz XTIKDLPBYWFIRO-VDTYLAMSSA-N -1 0 171.196 0.328 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCNC1=O 213860174 571678942 /nfs/dbraw/zinc/67/89/42/571678942.db2.gz LUIKEADWUMRCLW-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCC(=O)N1C 213859893 571678971 /nfs/dbraw/zinc/67/89/71/571678971.db2.gz IBOSQAKVRCLCMJ-WDSKDSINSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CNC(=O)C1 213860787 571679029 /nfs/dbraw/zinc/67/90/29/571679029.db2.gz WKPIFJKYNPHNQX-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])CCCCCn1cncn1 70595924 571679118 /nfs/dbraw/zinc/67/91/18/571679118.db2.gz HBHRGDCHIHHVCQ-UHFFFAOYSA-N -1 0 183.211 0.923 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCC(=O)N1 213859809 571679170 /nfs/dbraw/zinc/67/91/70/571679170.db2.gz JELKYZQXVVLOOB-PHDIDXHHSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCN(C)C1=O 213860390 571679176 /nfs/dbraw/zinc/67/91/76/571679176.db2.gz AWAVTSFNCFFWPF-WDSKDSINSA-N -1 0 171.196 0.185 10 0 ACAERM CC(=O)N1CC[C@@H]1[C@@H](C)C(=O)[O-] 213861347 571679200 /nfs/dbraw/zinc/67/92/00/571679200.db2.gz XTIKDLPBYWFIRO-IYSWYEEDSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CNC(=O)C1 213860845 571679249 /nfs/dbraw/zinc/67/92/49/571679249.db2.gz WKPIFJKYNPHNQX-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM CC(=O)N1CC[C@H]1[C@H](C)C(=O)[O-] 213861178 571679265 /nfs/dbraw/zinc/67/92/65/571679265.db2.gz XTIKDLPBYWFIRO-FSPLSTOPSA-N -1 0 171.196 0.328 10 0 ACAERM O=c1[n-]c(N2CCCCC2)n[nH]1 172777 571679901 /nfs/dbraw/zinc/67/99/01/571679901.db2.gz OMFWSKDFLZDMNB-UHFFFAOYSA-N -1 0 168.200 0.088 10 0 ACAERM CCO[C@](C)(COC)C(=O)[O-] 53198659 571681068 /nfs/dbraw/zinc/68/10/68/571681068.db2.gz IUGWRPKBNAXRAD-SSDOTTSWSA-N -1 0 162.185 0.513 10 0 ACAERM C/C=C(/C(=O)[O-])N1CCCC1=O 22005953 571681102 /nfs/dbraw/zinc/68/11/02/571681102.db2.gz RXUCNHRCDFWJOP-KXFIGUGUSA-N -1 0 169.180 0.597 10 0 in-vitro ACAERM CCc1cnc(CCC(=O)[O-])[nH]c1=O 213921978 571682533 /nfs/dbraw/zinc/68/25/33/571682533.db2.gz JWLFEEDUZSDCTD-UHFFFAOYSA-N -1 0 196.206 0.350 10 0 ACAERM CNc1ncc(CCC(=O)[O-])c(N)n1 213924651 571682855 /nfs/dbraw/zinc/68/28/55/571682855.db2.gz FHIMRQXZDQKKEH-UHFFFAOYSA-N -1 0 196.210 0.118 10 0 ACAERM CC(=O)NCc1ccc(C(=O)[O-])n1C 213920493 571682887 /nfs/dbraw/zinc/68/28/87/571682887.db2.gz NYGLOUDOTAQNSQ-UHFFFAOYSA-N -1 0 196.206 0.359 10 0 ACAERM O=C([O-])[C@@]1(Cn2cccn2)CCOC1 213921241 571683064 /nfs/dbraw/zinc/68/30/64/571683064.db2.gz ALKBIHQBYZWDBH-SECBINFHSA-N -1 0 196.206 0.374 10 0 ACAERM CCO[C@@](C)(COC)C(=O)[O-] 53198658 571683144 /nfs/dbraw/zinc/68/31/44/571683144.db2.gz IUGWRPKBNAXRAD-ZETCQYMHSA-N -1 0 162.185 0.513 10 0 ACAERM Cn1nc(OCC2CC2)cc1C(=O)[O-] 213923659 571683179 /nfs/dbraw/zinc/68/31/79/571683179.db2.gz CISWBNBFBODCEM-UHFFFAOYSA-N -1 0 196.206 0.907 10 0 ACAERM CCc1cc(=O)[nH]c([C@H](C)C(=O)[O-])n1 213922335 571683438 /nfs/dbraw/zinc/68/34/38/571683438.db2.gz IBYSFFMZHDXNAL-YFKPBYRVSA-N -1 0 196.206 0.520 10 0 ACAERM O=C([O-])C[C@]1(n2ccnc2)CCOC1 213921712 571683847 /nfs/dbraw/zinc/68/38/47/571683847.db2.gz MGBXLQKJDAJPOV-SECBINFHSA-N -1 0 196.206 0.473 10 0 ACAERM O=C([O-])C[C@@]1(n2ccnc2)CCOC1 213921654 571683682 /nfs/dbraw/zinc/68/36/82/571683682.db2.gz MGBXLQKJDAJPOV-VIFPVBQESA-N -1 0 196.206 0.473 10 0 ACAERM CC[P@@H](=O)[O-] 21993392 571683696 /nfs/dbraw/zinc/68/36/96/571683696.db2.gz ACBPPDYBJZVCTL-UHFFFAOYSA-N -1 0 94.050 0.473 10 0 ACAERM CCc1nc(=O)c2sc(N)nc2[n-]1 213939077 571683707 /nfs/dbraw/zinc/68/37/07/571683707.db2.gz VJDCMPRMLSFNSD-UHFFFAOYSA-N -1 0 196.235 0.524 10 0 ACAERM CCc1cnc([C@H](C)C(=O)[O-])[nH]c1=O 213922132 571683856 /nfs/dbraw/zinc/68/38/56/571683856.db2.gz ZBVXYKGCVJSVNV-YFKPBYRVSA-N -1 0 196.206 0.520 10 0 ACAERM CC(C)c1c(N)nc(N)nc1C(=O)[O-] 213925954 571684043 /nfs/dbraw/zinc/68/40/43/571684043.db2.gz GFPMPKIXUWDEMC-UHFFFAOYSA-N -1 0 196.210 0.463 10 0 ACAERM CC(C)(C)c1c(C(=O)[O-])nc[nH]c1=O 213920814 571684122 /nfs/dbraw/zinc/68/41/22/571684122.db2.gz OOVAYSJVDSPCEK-UHFFFAOYSA-N -1 0 196.206 0.766 10 0 ACAERM CCc1cnc([C@@H](C)C(=O)[O-])[nH]c1=O 213922068 571684229 /nfs/dbraw/zinc/68/42/29/571684229.db2.gz ZBVXYKGCVJSVNV-RXMQYKEDSA-N -1 0 196.206 0.520 10 0 ACAERM C[C@@H](C(=O)[O-])c1nnnn1CC1CC1 213925867 571684236 /nfs/dbraw/zinc/68/42/36/571684236.db2.gz GFEXGSLCUUGBRU-RXMQYKEDSA-N -1 0 196.210 0.271 10 0 ACAERM C[C@@H](Sc1nnco1)C(=O)[O-] 22202502 571692856 /nfs/dbraw/zinc/69/28/56/571692856.db2.gz VJYVWTGQFPISIM-GSVOUGTGSA-N -1 0 174.181 0.635 10 0 ACAERM O=C([O-])[C@]1(Cn2cccn2)CCOC1 213921295 571684357 /nfs/dbraw/zinc/68/43/57/571684357.db2.gz ALKBIHQBYZWDBH-VIFPVBQESA-N -1 0 196.206 0.374 10 0 ACAERM CC(C)(C)n1ncc(C(=O)[O-])cc1=O 213923570 571684396 /nfs/dbraw/zinc/68/43/96/571684396.db2.gz ULYAMHQLNIUIME-UHFFFAOYSA-N -1 0 196.206 0.697 10 0 ACAERM CCC(=O)NCc1c[nH]c(C(=O)[O-])c1 213920568 571684429 /nfs/dbraw/zinc/68/44/29/571684429.db2.gz GELAXGPDVHKZTK-UHFFFAOYSA-N -1 0 196.206 0.739 10 0 ACAERM CC(=O)NCc1cc(C(=O)[O-])n(C)c1 213920412 571684822 /nfs/dbraw/zinc/68/48/22/571684822.db2.gz PFVDCLGDGKBGRI-UHFFFAOYSA-N -1 0 196.206 0.359 10 0 ACAERM O=C([O-])c1nnnn1CC1CCCC1 213925568 571684853 /nfs/dbraw/zinc/68/48/53/571684853.db2.gz UDFNGKBUDIXVEX-UHFFFAOYSA-N -1 0 196.210 0.562 10 0 ACAERM CCc1cc(=O)[nH]c([C@@H](C)C(=O)[O-])n1 213922281 571684863 /nfs/dbraw/zinc/68/48/63/571684863.db2.gz IBYSFFMZHDXNAL-RXMQYKEDSA-N -1 0 196.206 0.520 10 0 ACAERM O=C([O-])Cc1nnnn1CC1CCC1 213925647 571684904 /nfs/dbraw/zinc/68/49/04/571684904.db2.gz KHPFQAHLTQMGQQ-UHFFFAOYSA-N -1 0 196.210 0.100 10 0 ACAERM O=C([O-])C[C@]1(n2cccn2)CCOC1 213921566 571684932 /nfs/dbraw/zinc/68/49/32/571684932.db2.gz RICRKRIJTJGRKZ-SECBINFHSA-N -1 0 196.206 0.473 10 0 ACAERM CCc1n[nH]nc1CCC(=O)[O-] 213940022 571684935 /nfs/dbraw/zinc/68/49/35/571684935.db2.gz DPOGKMRAYRDYDA-UHFFFAOYSA-N -1 0 169.184 0.384 10 0 ACAERM O=C([O-])C[C@@]1(n2cccn2)CCOC1 213921512 571684992 /nfs/dbraw/zinc/68/49/92/571684992.db2.gz RICRKRIJTJGRKZ-VIFPVBQESA-N -1 0 196.206 0.473 10 0 ACAERM CC(C)c1cnc(CC(=O)[O-])[nH]c1=O 213922201 571685018 /nfs/dbraw/zinc/68/50/18/571685018.db2.gz PURJTSFJVVQDIB-UHFFFAOYSA-N -1 0 196.206 0.520 10 0 ACAERM O=C([O-])CCc1cnn2c1OCCC2 213920249 571685027 /nfs/dbraw/zinc/68/50/27/571685027.db2.gz WLQUTJACWSIMJP-UHFFFAOYSA-N -1 0 196.206 0.683 10 0 ACAERM O=C([O-])[C@@]1(Cn2ccnc2)CCOC1 213921372 571685145 /nfs/dbraw/zinc/68/51/45/571685145.db2.gz DCYHNPLZGWPHDY-SECBINFHSA-N -1 0 196.206 0.374 10 0 ACAERM CCC(=O)NCc1ccc(C(=O)[O-])[nH]1 213920651 571685294 /nfs/dbraw/zinc/68/52/94/571685294.db2.gz UWYKSOCGOIHWAR-UHFFFAOYSA-N -1 0 196.206 0.739 10 0 ACAERM C[C@H](CCNC(N)=O)CCC(=O)[O-] 70609861 571687770 /nfs/dbraw/zinc/68/77/70/571687770.db2.gz NCIZJMBDJOWVKH-LURJTMIESA-N -1 0 188.227 0.546 10 0 ACAERM C[C@@H](CCNC=O)CCC(=O)[O-] 70609814 571688822 /nfs/dbraw/zinc/68/88/22/571688822.db2.gz FETKWGCQYREBGJ-SSDOTTSWSA-N -1 0 173.212 0.623 10 0 ACAERM Cc1ccc(N(C)CC(=O)[O-])nc1 22166031 571691235 /nfs/dbraw/zinc/69/12/35/571691235.db2.gz WYSCZVOITMNBLX-UHFFFAOYSA-N -1 0 180.207 0.911 10 0 ACAERM O=C([O-])[C@@H]1CC[N@@H+]1C[C@@H]1CCCO1 22204122 571689563 /nfs/dbraw/zinc/68/95/63/571689563.db2.gz WCNFWPLZPGKWQK-YUMQZZPRSA-N -1 0 185.223 0.324 10 0 ACAERM C[C@@H](CCNC(N)=O)CCC(=O)[O-] 70609862 571689511 /nfs/dbraw/zinc/68/95/11/571689511.db2.gz NCIZJMBDJOWVKH-ZCFIWIBFSA-N -1 0 188.227 0.546 10 0 ACAERM C[C@H](Sc1nnco1)C(=O)[O-] 22202506 571690028 /nfs/dbraw/zinc/69/00/28/571690028.db2.gz VJYVWTGQFPISIM-VKHMYHEASA-N -1 0 174.181 0.635 10 0 ACAERM CC[C@H]1OCC[C@H]1C(=O)[N-]C#N 234132494 571690368 /nfs/dbraw/zinc/69/03/68/571690368.db2.gz DNVRQPOARVYPFS-RNFRBKRXSA-N -1 0 168.196 0.399 10 0 ACAERM C[C@H](CCNC=O)CCC(=O)[O-] 70609813 571690546 /nfs/dbraw/zinc/69/05/46/571690546.db2.gz FETKWGCQYREBGJ-ZETCQYMHSA-N -1 0 173.212 0.623 10 0 ACAERM CC(=O)O[C@H](CCl)C(=O)[O-] 143901314 571691087 /nfs/dbraw/zinc/69/10/87/571691087.db2.gz HCLZDYHBXHECGA-SCSAIBSYSA-N -1 0 166.560 0.242 10 0 ACAERM O=C([O-])c1noc(CN2CCCC2)n1 22204070 571691261 /nfs/dbraw/zinc/69/12/61/571691261.db2.gz WEEKRZFYUMBWCE-UHFFFAOYSA-N -1 0 197.194 0.364 10 0 ACAERM O=C1[N-]C(=O)c2sccc21 334096 571691344 /nfs/dbraw/zinc/69/13/44/571691344.db2.gz OSEFDTSYKYIFNC-UHFFFAOYSA-N -1 0 153.162 0.632 10 0 ACAERM CCC[C@@H](C(=O)[O-])n1ccnc1CO 687716142 571691525 /nfs/dbraw/zinc/69/15/25/571691525.db2.gz DXDQPAWUERKNHG-ZETCQYMHSA-N -1 0 198.222 0.801 10 0 ACAERM CCC[C@H](C(=O)[O-])n1ccnc1CO 687716141 571692107 /nfs/dbraw/zinc/69/21/07/571692107.db2.gz DXDQPAWUERKNHG-SSDOTTSWSA-N -1 0 198.222 0.801 10 0 ACAERM CC(C)N(CC(=O)[O-])c1ncccn1 37994557 571692369 /nfs/dbraw/zinc/69/23/69/571692369.db2.gz PLBXAOACTAEEAB-UHFFFAOYSA-N -1 0 195.222 0.776 10 0 ACAERM CC(C)N(CC(=O)[O-])c1cnccn1 37994555 571692717 /nfs/dbraw/zinc/69/27/17/571692717.db2.gz UOEWYODFXAXFSM-UHFFFAOYSA-N -1 0 195.222 0.776 10 0 ACAERM CCOC(=O)N(CC(=O)[O-])C(C)C 37994329 571693324 /nfs/dbraw/zinc/69/33/24/571693324.db2.gz HBMCZQVPVVZHJO-UHFFFAOYSA-N -1 0 189.211 0.938 10 0 ACAERM COCc1cc(CC(=O)[O-])n(C)c1 108369889 571693663 /nfs/dbraw/zinc/69/36/63/571693663.db2.gz XJAUTNJSIONNTH-UHFFFAOYSA-N -1 0 183.207 0.799 10 0 ACAERM O=C([O-])[C@H]1CCN2C(=O)CC[C@@H]2C1 108369886 571694060 /nfs/dbraw/zinc/69/40/60/571694060.db2.gz TZLNALWJGTVOAI-NKWVEPMBSA-N -1 0 183.207 0.472 10 0 ACAERM CC[C@@H](C(=O)[O-])c1nc(C)no1 57353556 571694069 /nfs/dbraw/zinc/69/40/69/571694069.db2.gz CBLGRWDBNWQTAU-RXMQYKEDSA-N -1 0 170.168 0.956 10 0 ACAERM C[NH+](C)Cc1coc(CC(=O)[O-])c1 108369892 571694093 /nfs/dbraw/zinc/69/40/93/571694093.db2.gz GFAZQSVTKRDRJC-UHFFFAOYSA-N -1 0 183.207 0.968 10 0 ACAERM CC[C@H](C(=O)[O-])c1nc(C)no1 57353555 571694154 /nfs/dbraw/zinc/69/41/54/571694154.db2.gz CBLGRWDBNWQTAU-YFKPBYRVSA-N -1 0 170.168 0.956 10 0 ACAERM O=C([O-])[C@@H](C1CC1)[C@H]1CCNC1=O 213966726 571694413 /nfs/dbraw/zinc/69/44/13/571694413.db2.gz WQWQQDXSDMQUSO-RQJHMYQMSA-N -1 0 183.207 0.233 10 0 ACAERM CCc1nnc2n1[C@H](C(=O)[O-])CC2 57354421 571694490 /nfs/dbraw/zinc/69/44/90/571694490.db2.gz JMAGEPSRMIHOHR-YFKPBYRVSA-N -1 0 181.195 0.412 10 0 ACAERM O=C1C[C@H]([C@H](C(=O)[O-])C2CC2)CN1 213967057 571694778 /nfs/dbraw/zinc/69/47/78/571694778.db2.gz WAFORNHJFHCNNL-POYBYMJQSA-N -1 0 183.207 0.233 10 0 ACAERM Cc1noc([C@@H](N)C(=O)[O-])c1C 213963730 571694982 /nfs/dbraw/zinc/69/49/82/571694982.db2.gz MQCYOUMHFYRTTQ-RXMQYKEDSA-N -1 0 170.168 0.376 10 0 ACAERM O=C1C[C@@H]([C@@H](C(=O)[O-])C2CC2)CN1 213966873 571695064 /nfs/dbraw/zinc/69/50/64/571695064.db2.gz WAFORNHJFHCNNL-SVRRBLITSA-N -1 0 183.207 0.233 10 0 ACAERM O=C1NCC[C@@H]1[C@H](C(=O)[O-])C1CC1 213966780 571695100 /nfs/dbraw/zinc/69/51/00/571695100.db2.gz WQWQQDXSDMQUSO-RNFRBKRXSA-N -1 0 183.207 0.233 10 0 ACAERM O=C1CC[C@@H]([C@H](C(=O)[O-])C2CC2)N1 213966396 571695632 /nfs/dbraw/zinc/69/56/32/571695632.db2.gz GREMGXURASRUPK-POYBYMJQSA-N -1 0 183.207 0.376 10 0 ACAERM O=C1CC[C@H]([C@@H](C(=O)[O-])C2CC2)N1 213966437 571695910 /nfs/dbraw/zinc/69/59/10/571695910.db2.gz GREMGXURASRUPK-SVRRBLITSA-N -1 0 183.207 0.376 10 0 ACAERM O=C1NCC[C@H]1[C@@H](C(=O)[O-])C1CC1 213966595 571695963 /nfs/dbraw/zinc/69/59/63/571695963.db2.gz WQWQQDXSDMQUSO-BQBZGAKWSA-N -1 0 183.207 0.233 10 0 ACAERM O=C1C[C@@H]([C@H](C(=O)[O-])C2CC2)CN1 213966934 571696192 /nfs/dbraw/zinc/69/61/92/571696192.db2.gz WAFORNHJFHCNNL-HTRCEHHLSA-N -1 0 183.207 0.233 10 0 ACAERM O=C1CC[C@@H]([C@@H](C(=O)[O-])C2CC2)N1 213966339 571696281 /nfs/dbraw/zinc/69/62/81/571696281.db2.gz GREMGXURASRUPK-XPUUQOCRSA-N -1 0 183.207 0.376 10 0 ACAERM O=C1C[C@H]([C@@H](C(=O)[O-])C2CC2)CN1 213966995 571696616 /nfs/dbraw/zinc/69/66/16/571696616.db2.gz WAFORNHJFHCNNL-XPUUQOCRSA-N -1 0 183.207 0.233 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2C[C@@H]3[C@H](C2=O)[C@@H]31 389479 571696785 /nfs/dbraw/zinc/69/67/85/571696785.db2.gz YUOZAHBGIJALKD-SXUWKVJYSA-N -1 0 152.149 0.152 10 0 ACAERM O=C1NCC[C@H]1[C@H](C(=O)[O-])C1CC1 213966646 571696841 /nfs/dbraw/zinc/69/68/41/571696841.db2.gz WQWQQDXSDMQUSO-NKWVEPMBSA-N -1 0 183.207 0.233 10 0 ACAERM CC(C)(C)C1=NC[C@@H](C(=O)[O-])O1 213990536 571697185 /nfs/dbraw/zinc/69/71/85/571697185.db2.gz OIOSYCNXFZOMCY-YFKPBYRVSA-N -1 0 171.196 0.914 10 0 ACAERM CO[C@H]1C[C@H](C(=O)[O-])C[C@H]1OC 306577396 571704885 /nfs/dbraw/zinc/70/48/85/571704885.db2.gz LGZUQDMTAYPRPP-POBXSPIYSA-N -1 0 174.196 0.511 10 0 ACAERM CC(C)CC1=N[C@@H](C(=O)[O-])CO1 213990401 571697315 /nfs/dbraw/zinc/69/73/15/571697315.db2.gz RQWDVNHWJPXXAN-ZCFIWIBFSA-N -1 0 171.196 0.914 10 0 ACAERM COC[C@@H](Cc1cccnc1)C(=O)[O-] 11633031 571697453 /nfs/dbraw/zinc/69/74/53/571697453.db2.gz LDMXEDBKCPYQFI-SECBINFHSA-N -1 0 195.218 0.971 10 0 ACAERM COC(=O)c1nccc(C(=O)[O-])c1O 213993864 571697617 /nfs/dbraw/zinc/69/76/17/571697617.db2.gz LKVPIWDIJCQYST-UHFFFAOYSA-N -1 0 197.146 0.272 10 0 ACAERM O=C([O-])[C@H]1CCCN(O)C1 138779399 571697684 /nfs/dbraw/zinc/69/76/84/571697684.db2.gz JSWYCHRVYINBBY-YFKPBYRVSA-N -1 0 145.158 0.172 10 0 ACAERM O=C([O-])[C@@H]1CCCN(O)C1 138779518 571697781 /nfs/dbraw/zinc/69/77/81/571697781.db2.gz JSWYCHRVYINBBY-RXMQYKEDSA-N -1 0 145.158 0.172 10 0 ACAERM CCCNC(=O)N1CC(C(=O)[O-])C1 70569385 571698460 /nfs/dbraw/zinc/69/84/60/571698460.db2.gz WMRWERNIHFRHJD-UHFFFAOYSA-N -1 0 186.211 0.122 10 0 ACAERM COC[C@H](Cc1ccccn1)C(=O)[O-] 11633030 571697865 /nfs/dbraw/zinc/69/78/65/571697865.db2.gz OAAITMCJQZDGCH-QMMMGPOBSA-N -1 0 195.218 0.971 10 0 ACAERM CCOC(=O)C/C=C\C(=O)[O-] 213984693 571698307 /nfs/dbraw/zinc/69/83/07/571698307.db2.gz CKAAPMOYXYETDJ-ARJAWSKDSA-N -1 0 158.153 0.580 10 0 ACAERM COc1cncc(NCCC(=O)[O-])n1 70569921 571698319 /nfs/dbraw/zinc/69/83/19/571698319.db2.gz CDGUQWXWBDAMOE-UHFFFAOYSA-N -1 0 197.194 0.372 10 0 ACAERM COC[C@@H](Cc1ccccn1)C(=O)[O-] 11633029 571698573 /nfs/dbraw/zinc/69/85/73/571698573.db2.gz OAAITMCJQZDGCH-MRVPVSSYSA-N -1 0 195.218 0.971 10 0 ACAERM CC(C)(C)C1=NC[C@H](C(=O)[O-])O1 213990481 571698734 /nfs/dbraw/zinc/69/87/34/571698734.db2.gz OIOSYCNXFZOMCY-RXMQYKEDSA-N -1 0 171.196 0.914 10 0 ACAERM COc1cncc(N(C)CC(=O)[O-])n1 70569917 571698651 /nfs/dbraw/zinc/69/86/51/571698651.db2.gz HGNHBUGMCXGJSI-UHFFFAOYSA-N -1 0 197.194 0.006 10 0 ACAERM COC[C@H](Cc1cccnc1)C(=O)[O-] 11633032 571698861 /nfs/dbraw/zinc/69/88/61/571698861.db2.gz LDMXEDBKCPYQFI-VIFPVBQESA-N -1 0 195.218 0.971 10 0 ACAERM CC(C)c1[nH]c(=O)nc(N)c1C(=O)[O-] 214000109 571700347 /nfs/dbraw/zinc/70/03/47/571700347.db2.gz NXAMYZHTHPUEMR-UHFFFAOYSA-N -1 0 197.194 0.174 10 0 ACAERM NC(=O)N[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 70620476 571699136 /nfs/dbraw/zinc/69/91/36/571699136.db2.gz NLEPACPPOWIIAZ-BNHYGAARSA-N -1 0 198.222 0.154 10 0 ACAERM C[C@@H](O)[C@@H](C)OC1(C(=O)[O-])CCC1 235235433 571699158 /nfs/dbraw/zinc/69/91/58/571699158.db2.gz RFLWTZWJCNAYOC-RNFRBKRXSA-N -1 0 188.223 0.780 10 0 ACAERM CC(C)CC1=N[C@H](C(=O)[O-])CO1 213990345 571699167 /nfs/dbraw/zinc/69/91/67/571699167.db2.gz RQWDVNHWJPXXAN-LURJTMIESA-N -1 0 171.196 0.914 10 0 ACAERM C[C@@H](O)[C@@H](C)OC(C)(C)C(=O)[O-] 235234758 571699184 /nfs/dbraw/zinc/69/91/84/571699184.db2.gz FRMPLEYNOBTQRZ-PHDIDXHHSA-N -1 0 176.212 0.636 10 0 ACAERM CC(C)CC1=NC[C@@H](C(=O)[O-])O1 213990684 571699192 /nfs/dbraw/zinc/69/91/92/571699192.db2.gz SKQKYEJXPQLQIA-LURJTMIESA-N -1 0 171.196 0.914 10 0 ACAERM COC[C@H](Cc1ccncc1)C(=O)[O-] 11633034 571699275 /nfs/dbraw/zinc/69/92/75/571699275.db2.gz BNRDJDPSXXVIIU-VIFPVBQESA-N -1 0 195.218 0.971 10 0 ACAERM CCc1c(OC)nc(N)nc1C(=O)[O-] 214000806 571700360 /nfs/dbraw/zinc/70/03/60/571700360.db2.gz RHACBKMSARDGTO-UHFFFAOYSA-N -1 0 197.194 0.328 10 0 ACAERM CC(C)CC1=NC[C@H](C(=O)[O-])O1 213990626 571699605 /nfs/dbraw/zinc/69/96/05/571699605.db2.gz SKQKYEJXPQLQIA-ZCFIWIBFSA-N -1 0 171.196 0.914 10 0 ACAERM COc1c(N)cc(C(=O)[O-])c(O)c1C 213999146 571700252 /nfs/dbraw/zinc/70/02/52/571700252.db2.gz DUSAHESXUJOEFA-UHFFFAOYSA-N -1 0 197.190 0.990 10 0 ACAERM COc1ccnc(CC(=O)[O-])c1OC 213998599 571700364 /nfs/dbraw/zinc/70/03/64/571700364.db2.gz LZROXODHOHMRPS-UHFFFAOYSA-N -1 0 197.190 0.726 10 0 ACAERM Cc1[nH]ccc(=O)c1OCCC(=O)[O-] 213999452 571700642 /nfs/dbraw/zinc/70/06/42/571700642.db2.gz ICNAMLNYPKNENU-UHFFFAOYSA-N -1 0 197.190 0.537 10 0 ACAERM O=C([O-])[C@H]1CN=C(C2CC2)S1 214005119 571700668 /nfs/dbraw/zinc/70/06/68/571700668.db2.gz OTIVHBVOUAOALD-RXMQYKEDSA-N -1 0 171.221 0.995 10 0 ACAERM NC(=O)COc1cccc(C=O)c1O 214008434 571700706 /nfs/dbraw/zinc/70/07/06/571700706.db2.gz VJZFUEXJRPMUBC-UHFFFAOYSA-N -1 0 195.174 0.069 10 0 ACAERM Cn1ccc(=O)c(OCCC(=O)[O-])c1 213999532 571700859 /nfs/dbraw/zinc/70/08/59/571700859.db2.gz IKVAMTLALPKEOB-UHFFFAOYSA-N -1 0 197.190 0.239 10 0 ACAERM O=C([O-])CC(F)(F)c1nc[nH]n1 725374110 571700905 /nfs/dbraw/zinc/70/09/05/571700905.db2.gz HUIZPEQLBMIHDA-UHFFFAOYSA-N -1 0 177.110 0.371 10 0 ACAERM Cn1ncnc1C(F)(F)CC(=O)[O-] 725374589 571700913 /nfs/dbraw/zinc/70/09/13/571700913.db2.gz RGYDPZVRWJQYSI-UHFFFAOYSA-N -1 0 191.137 0.382 10 0 ACAERM CC(C)c1c(N)nc(=O)[nH]c1C(=O)[O-] 214000024 571701105 /nfs/dbraw/zinc/70/11/05/571701105.db2.gz FDMJQSUENOYXID-UHFFFAOYSA-N -1 0 197.194 0.174 10 0 ACAERM CNC(=O)NCc1c[nH]c(C(=O)[O-])c1 214000645 571701173 /nfs/dbraw/zinc/70/11/73/571701173.db2.gz WRHJSYBIYXCEPD-UHFFFAOYSA-N -1 0 197.194 0.142 10 0 ACAERM O=C([O-])C1([NH2+]C/C=C\Cl)CC1 214011414 571701232 /nfs/dbraw/zinc/70/12/32/571701232.db2.gz QLTYFNSACSBHNI-RJRFIUFISA-N -1 0 175.615 0.946 10 0 ACAERM CNC(=O)NCc1ccc(C(=O)[O-])[nH]1 214000725 571701932 /nfs/dbraw/zinc/70/19/32/571701932.db2.gz BMPVGMVRNNGCKK-UHFFFAOYSA-N -1 0 197.194 0.142 10 0 ACAERM O=C([O-])c1c[nH]c(=O)c2c1SCC2 214012337 571701950 /nfs/dbraw/zinc/70/19/50/571701950.db2.gz OVFIHIMAVHOBQU-UHFFFAOYSA-N -1 0 197.215 0.721 10 0 ACAERM COc1cc(CC(=O)[O-])c(OC)cn1 213998519 571702188 /nfs/dbraw/zinc/70/21/88/571702188.db2.gz GOVPZBNYKKYWAG-UHFFFAOYSA-N -1 0 197.190 0.726 10 0 ACAERM COc1c(C)cc(C(=O)[O-])c(O)c1N 213999378 571702410 /nfs/dbraw/zinc/70/24/10/571702410.db2.gz IPRMLPDPSCUNAR-UHFFFAOYSA-N -1 0 197.190 0.990 10 0 ACAERM O=C([O-])[C@@H]1CN=C(C2CC2)S1 214005180 571702553 /nfs/dbraw/zinc/70/25/53/571702553.db2.gz OTIVHBVOUAOALD-YFKPBYRVSA-N -1 0 171.221 0.995 10 0 ACAERM O=C([O-])CCc1c[nH]c(CF)n1 214021252 571702951 /nfs/dbraw/zinc/70/29/51/571702951.db2.gz JDXLTKYZGCQWAC-UHFFFAOYSA-N -1 0 172.159 0.896 10 0 ACAERM Cn1nc(C(=O)[O-])c(C(C)(C)C)c1N 214026885 571703254 /nfs/dbraw/zinc/70/32/54/571703254.db2.gz DNBGGFGQPFAWRD-UHFFFAOYSA-N -1 0 197.238 0.998 10 0 ACAERM CC(C)(C)c1[nH]nc(N)c1CC(=O)[O-] 214025347 571703475 /nfs/dbraw/zinc/70/34/75/571703475.db2.gz HUQJARKYPCHTHH-UHFFFAOYSA-N -1 0 197.238 0.917 10 0 ACAERM CC(C)(C)Cn1ncnc1CC(=O)[O-] 214026665 571703634 /nfs/dbraw/zinc/70/36/34/571703634.db2.gz OOGUPFLGVOJAKU-UHFFFAOYSA-N -1 0 197.238 0.951 10 0 ACAERM CS1(=O)=CC(=O)C(C(=O)[O-])=CN1 103578641 571704865 /nfs/dbraw/zinc/70/48/65/571704865.db2.gz BUMDWSTXBWQRFS-LBPRGKRZSA-N -1 0 189.192 0.466 10 0 ACAERM CCc1nn(C)c(N)c1CCC(=O)[O-] 214025428 571704192 /nfs/dbraw/zinc/70/41/92/571704192.db2.gz DHLAKFGZBIMDIY-UHFFFAOYSA-N -1 0 197.238 0.582 10 0 ACAERM CC(C)c1nn(C)c(N)c1CC(=O)[O-] 214025271 571704548 /nfs/dbraw/zinc/70/45/48/571704548.db2.gz MYWMKCCVQVVMQQ-UHFFFAOYSA-N -1 0 197.238 0.753 10 0 ACAERM CC(C)Cc1nc(CC(=O)[O-])nn1C 214024922 571704551 /nfs/dbraw/zinc/70/45/51/571704551.db2.gz XRLBRAPATCJTPK-UHFFFAOYSA-N -1 0 197.238 0.641 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCCN(C)C1=O 214040554 571705304 /nfs/dbraw/zinc/70/53/04/571705304.db2.gz OFDZWYYPNRGSRG-RQJHMYQMSA-N -1 0 185.223 0.576 10 0 ACAERM CC(=O)N1CCC[C@@H]1[C@@H](C)C(=O)[O-] 214043212 571705310 /nfs/dbraw/zinc/70/53/10/571705310.db2.gz XXGNWTJSIPRWJJ-HTRCEHHLSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)C(=O)N(C)C1CC1 235254698 571705332 /nfs/dbraw/zinc/70/53/32/571705332.db2.gz AKKJJIGGOCMPCE-RQJHMYQMSA-N -1 0 199.250 0.964 10 0 ACAERM CC(=O)N1CC[C@@H]([C@@H](C)C(=O)[O-])C1 214042708 571705389 /nfs/dbraw/zinc/70/53/89/571705389.db2.gz TXPLIJNLULTQQE-HTRCEHHLSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@@H]1CCC(=O)N1 214037703 571705398 /nfs/dbraw/zinc/70/53/98/571705398.db2.gz IXGBZGBYRQMFPM-BQBZGAKWSA-N -1 0 185.223 0.766 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CNC(=O)C1 214042166 571705401 /nfs/dbraw/zinc/70/54/01/571705401.db2.gz MHJAWRFHZHVAPV-POYBYMJQSA-N -1 0 185.223 0.479 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CC(=O)N(C)C1 214041648 571705424 /nfs/dbraw/zinc/70/54/24/571705424.db2.gz BAMOAHKDZMZWHJ-RQJHMYQMSA-N -1 0 185.223 0.576 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CCN1C(C)=O 214043427 571707083 /nfs/dbraw/zinc/70/70/83/571707083.db2.gz CIMSMWIQYOCAIX-YUMQZZPRSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CC(=O)N(C)C1 214041867 571705462 /nfs/dbraw/zinc/70/54/62/571705462.db2.gz MEKFCIYDMDBNBQ-BQBZGAKWSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@H]1CNC(=O)C1 214041041 571705497 /nfs/dbraw/zinc/70/54/97/571705497.db2.gz BKDPHWDGMSJECO-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CCNC(=O)C1 214039724 571705512 /nfs/dbraw/zinc/70/55/12/571705512.db2.gz BVIXAIHLGIZZFF-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CCC(=O)N1 214038774 571705534 /nfs/dbraw/zinc/70/55/34/571705534.db2.gz FEQYWKHKRAKIEY-POYBYMJQSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCN(C)C1=O 214039395 571705538 /nfs/dbraw/zinc/70/55/38/571705538.db2.gz MMNQHNZUNZICNZ-RNFRBKRXSA-N -1 0 185.223 0.576 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CNC(=O)C1 214042060 571705560 /nfs/dbraw/zinc/70/55/60/571705560.db2.gz MHJAWRFHZHVAPV-HTRCEHHLSA-N -1 0 185.223 0.479 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CC(=O)N(C)C1 214041743 571705605 /nfs/dbraw/zinc/70/56/05/571705605.db2.gz MEKFCIYDMDBNBQ-RQJHMYQMSA-N -1 0 185.223 0.576 10 0 ACAERM CC(=O)N1CCC[C@@H]1[C@H](C)C(=O)[O-] 214043158 571705673 /nfs/dbraw/zinc/70/56/73/571705673.db2.gz XXGNWTJSIPRWJJ-POYBYMJQSA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CNC(=O)C1 214042005 571705697 /nfs/dbraw/zinc/70/56/97/571705697.db2.gz MHJAWRFHZHVAPV-SVRRBLITSA-N -1 0 185.223 0.479 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@@H]1CNC(=O)C1 214041341 571705802 /nfs/dbraw/zinc/70/58/02/571705802.db2.gz AUMGDSAAYFHQKO-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM CC(=O)N1CC[C@@H]([C@H](C)C(=O)[O-])C1 214042654 571705886 /nfs/dbraw/zinc/70/58/86/571705886.db2.gz TXPLIJNLULTQQE-POYBYMJQSA-N -1 0 185.223 0.576 10 0 ACAERM CC(=O)N1CC[C@@H]1[C@H](C)CC(=O)[O-] 214043864 571705892 /nfs/dbraw/zinc/70/58/92/571705892.db2.gz DEHLZGWCNZQAEL-HTRCEHHLSA-N -1 0 185.223 0.718 10 0 ACAERM CC(=O)N1CCC[C@H]1[C@H](C)C(=O)[O-] 214043040 571705906 /nfs/dbraw/zinc/70/59/06/571705906.db2.gz XXGNWTJSIPRWJJ-XPUUQOCRSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CC(=O)N(C)C1 214041919 571707100 /nfs/dbraw/zinc/70/71/00/571707100.db2.gz MEKFCIYDMDBNBQ-NKWVEPMBSA-N -1 0 185.223 0.576 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCCNC1=O 214040409 571706194 /nfs/dbraw/zinc/70/61/94/571706194.db2.gz RQIOXVDYJUGADV-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@H]1CNC(=O)C1 214041285 571705978 /nfs/dbraw/zinc/70/59/78/571705978.db2.gz AUMGDSAAYFHQKO-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CCNC1=O 214039588 571705986 /nfs/dbraw/zinc/70/59/86/571705986.db2.gz QDNBJNHLQNEDDW-RQJHMYQMSA-N -1 0 185.223 0.479 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@H]1CCNC1=O 214039082 571706006 /nfs/dbraw/zinc/70/60/06/571706006.db2.gz MVPZXISHBJQVLA-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM CC(=O)N1CC[C@H]([C@@H](C)C(=O)[O-])C1 214042829 571706041 /nfs/dbraw/zinc/70/60/41/571706041.db2.gz TXPLIJNLULTQQE-SVRRBLITSA-N -1 0 185.223 0.576 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCC(=O)N1C 214038531 571706153 /nfs/dbraw/zinc/70/61/53/571706153.db2.gz BBZIPUXZGPHDKQ-RQJHMYQMSA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CCNC1=O 214039475 571706216 /nfs/dbraw/zinc/70/62/16/571706216.db2.gz QDNBJNHLQNEDDW-BQBZGAKWSA-N -1 0 185.223 0.479 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCC(=O)N1C 214038590 571706230 /nfs/dbraw/zinc/70/62/30/571706230.db2.gz BBZIPUXZGPHDKQ-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CC(=O)N(C)C1 214041538 571706240 /nfs/dbraw/zinc/70/62/40/571706240.db2.gz BAMOAHKDZMZWHJ-RNFRBKRXSA-N -1 0 185.223 0.576 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCCNC1=O 214040353 571706287 /nfs/dbraw/zinc/70/62/87/571706287.db2.gz RQIOXVDYJUGADV-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCC(=O)N1C 214038346 571706294 /nfs/dbraw/zinc/70/62/94/571706294.db2.gz KCJRUSROLJWSTG-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCCN(C)C1=O 214040501 571706305 /nfs/dbraw/zinc/70/63/05/571706305.db2.gz OFDZWYYPNRGSRG-BQBZGAKWSA-N -1 0 185.223 0.576 10 0 ACAERM CC(=O)N1CC[C@H]1[C@H](C)CC(=O)[O-] 214043749 571706338 /nfs/dbraw/zinc/70/63/38/571706338.db2.gz DEHLZGWCNZQAEL-SVRRBLITSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@H]1CCC(=O)N1 214038086 571706359 /nfs/dbraw/zinc/70/63/59/571706359.db2.gz PQIYXZLXWKDQKG-NKWVEPMBSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCC(=O)N1C 214038218 571706377 /nfs/dbraw/zinc/70/63/77/571706377.db2.gz KCJRUSROLJWSTG-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCN1C(C)=O 214043489 571706379 /nfs/dbraw/zinc/70/63/79/571706379.db2.gz CIMSMWIQYOCAIX-SFYZADRCSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@@H]1CCC(=O)N1 214037759 571706380 /nfs/dbraw/zinc/70/63/80/571706380.db2.gz IXGBZGBYRQMFPM-RQJHMYQMSA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@@H]1CCC(=O)N1 214037961 571706404 /nfs/dbraw/zinc/70/64/04/571706404.db2.gz PQIYXZLXWKDQKG-BQBZGAKWSA-N -1 0 185.223 0.766 10 0 ACAERM CCN1C[C@@H]([C@H](C)C(=O)[O-])CC1=O 214042430 571706406 /nfs/dbraw/zinc/70/64/06/571706406.db2.gz JOFUOVIWYPKGGI-BQBZGAKWSA-N -1 0 185.223 0.576 10 0 ACAERM CC(=O)N1CC([C@H](C)CC(=O)[O-])C1 214044391 571706474 /nfs/dbraw/zinc/70/64/74/571706474.db2.gz FZMNLHDTYGRDDG-ZCFIWIBFSA-N -1 0 185.223 0.576 10 0 ACAERM CC(=O)N1CC([C@@H](C)CC(=O)[O-])C1 214044332 571706487 /nfs/dbraw/zinc/70/64/87/571706487.db2.gz FZMNLHDTYGRDDG-LURJTMIESA-N -1 0 185.223 0.576 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CCC(=O)N1 214038721 571706566 /nfs/dbraw/zinc/70/65/66/571706566.db2.gz FEQYWKHKRAKIEY-XPUUQOCRSA-N -1 0 185.223 0.622 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@H]1CCC(=O)N1 214038138 571706570 /nfs/dbraw/zinc/70/65/70/571706570.db2.gz PQIYXZLXWKDQKG-RNFRBKRXSA-N -1 0 185.223 0.766 10 0 ACAERM CCN1C[C@H]([C@@H](C)C(=O)[O-])CC1=O 214042257 571706580 /nfs/dbraw/zinc/70/65/80/571706580.db2.gz JOFUOVIWYPKGGI-RNFRBKRXSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@H]1CCC(=O)N1 214037814 571707069 /nfs/dbraw/zinc/70/70/69/571707069.db2.gz IXGBZGBYRQMFPM-NKWVEPMBSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CC(=O)N(C)C1 214041600 571706725 /nfs/dbraw/zinc/70/67/25/571706725.db2.gz BAMOAHKDZMZWHJ-BQBZGAKWSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCN(C)C(=O)C1 214040091 571706730 /nfs/dbraw/zinc/70/67/30/571706730.db2.gz BFAQKGOTEORXAI-BQBZGAKWSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCCN(C)C1=O 214040606 571706778 /nfs/dbraw/zinc/70/67/78/571706778.db2.gz OFDZWYYPNRGSRG-NKWVEPMBSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@@H]1CNC(=O)C1 214041157 571706796 /nfs/dbraw/zinc/70/67/96/571706796.db2.gz BKDPHWDGMSJECO-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCN1C(C)=O 214043553 571706814 /nfs/dbraw/zinc/70/68/14/571706814.db2.gz CIMSMWIQYOCAIX-JGVFFNPUSA-N -1 0 185.223 0.718 10 0 ACAERM CC(=O)N1CC[C@@H]1[C@@H](C)CC(=O)[O-] 214043803 571706824 /nfs/dbraw/zinc/70/68/24/571706824.db2.gz DEHLZGWCNZQAEL-POYBYMJQSA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CCNC1=O 214039527 571706892 /nfs/dbraw/zinc/70/68/92/571706892.db2.gz QDNBJNHLQNEDDW-NKWVEPMBSA-N -1 0 185.223 0.479 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CCC(=O)N1 214038834 571706918 /nfs/dbraw/zinc/70/69/18/571706918.db2.gz FEQYWKHKRAKIEY-SVRRBLITSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCC(=O)N1C 214038398 571706849 /nfs/dbraw/zinc/70/68/49/571706849.db2.gz KCJRUSROLJWSTG-RNFRBKRXSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCCN(C)C1=O 214040657 571706857 /nfs/dbraw/zinc/70/68/57/571706857.db2.gz OFDZWYYPNRGSRG-RNFRBKRXSA-N -1 0 185.223 0.576 10 0 ACAERM CC(=O)N1CCC[C@H]1[C@@H](C)C(=O)[O-] 214043097 571706985 /nfs/dbraw/zinc/70/69/85/571706985.db2.gz XXGNWTJSIPRWJJ-SVRRBLITSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCNC(=O)C1 214039835 571706999 /nfs/dbraw/zinc/70/69/99/571706999.db2.gz BVIXAIHLGIZZFF-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CC(=O)N(C)C1 214041481 571707003 /nfs/dbraw/zinc/70/70/03/571707003.db2.gz BAMOAHKDZMZWHJ-NKWVEPMBSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@@H]1CCNC1=O 214039025 571706962 /nfs/dbraw/zinc/70/69/62/571706962.db2.gz MVPZXISHBJQVLA-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CCC(=O)N1 214038886 571707031 /nfs/dbraw/zinc/70/70/31/571707031.db2.gz FEQYWKHKRAKIEY-HTRCEHHLSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCN(C)C(=O)C1 214040032 571707048 /nfs/dbraw/zinc/70/70/48/571707048.db2.gz BFAQKGOTEORXAI-RNFRBKRXSA-N -1 0 185.223 0.576 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@@H]1CNC(=O)C1 214041402 571707058 /nfs/dbraw/zinc/70/70/58/571707058.db2.gz AUMGDSAAYFHQKO-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@H]1CNC(=O)C1 214041234 571707141 /nfs/dbraw/zinc/70/71/41/571707141.db2.gz AUMGDSAAYFHQKO-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@H]1CCC(=O)N1 214037876 571707145 /nfs/dbraw/zinc/70/71/45/571707145.db2.gz IXGBZGBYRQMFPM-RNFRBKRXSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@H]1CCNC1=O 214039136 571707156 /nfs/dbraw/zinc/70/71/56/571707156.db2.gz MVPZXISHBJQVLA-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@@H]1CCC(=O)N1 214038022 571707354 /nfs/dbraw/zinc/70/73/54/571707354.db2.gz PQIYXZLXWKDQKG-RQJHMYQMSA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCCNC1=O 214040294 571707385 /nfs/dbraw/zinc/70/73/85/571707385.db2.gz RQIOXVDYJUGADV-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCN(C)C1=O 214039214 571707491 /nfs/dbraw/zinc/70/74/91/571707491.db2.gz MMNQHNZUNZICNZ-BQBZGAKWSA-N -1 0 185.223 0.576 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CNC(=O)C1 214042113 571707513 /nfs/dbraw/zinc/70/75/13/571707513.db2.gz MHJAWRFHZHVAPV-XPUUQOCRSA-N -1 0 185.223 0.479 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCC(=O)N1C 214038639 571707566 /nfs/dbraw/zinc/70/75/66/571707566.db2.gz BBZIPUXZGPHDKQ-RNFRBKRXSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCNC(=O)C1 214039885 571707635 /nfs/dbraw/zinc/70/76/35/571707635.db2.gz BVIXAIHLGIZZFF-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM CC(=O)N1CC[C@H]([C@H](C)C(=O)[O-])C1 214042768 571707658 /nfs/dbraw/zinc/70/76/58/571707658.db2.gz TXPLIJNLULTQQE-XPUUQOCRSA-N -1 0 185.223 0.576 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CCC(=O)N1C 214038475 571707682 /nfs/dbraw/zinc/70/76/82/571707682.db2.gz BBZIPUXZGPHDKQ-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCN(C)C1=O 214039332 571707711 /nfs/dbraw/zinc/70/77/11/571707711.db2.gz MMNQHNZUNZICNZ-NKWVEPMBSA-N -1 0 185.223 0.576 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CCCNC1=O 214040231 571707756 /nfs/dbraw/zinc/70/77/56/571707756.db2.gz RQIOXVDYJUGADV-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM CCN1C[C@@H]([C@@H](C)C(=O)[O-])CC1=O 214042315 571707784 /nfs/dbraw/zinc/70/77/84/571707784.db2.gz JOFUOVIWYPKGGI-RQJHMYQMSA-N -1 0 185.223 0.576 10 0 ACAERM CC1=C[S@](C)(=O)=NC=C1C(=O)[O-] 103578588 571708024 /nfs/dbraw/zinc/70/80/24/571708024.db2.gz BNPTXIQEXJHHKF-LBPRGKRZSA-N -1 0 187.220 0.970 10 0 ACAERM CC[C@@]1(C(=O)[O-])COCC[C@@H]1O 214075196 571708400 /nfs/dbraw/zinc/70/84/00/571708400.db2.gz FFAVOTDPFXBXKV-POYBYMJQSA-N -1 0 174.196 0.249 10 0 ACAERM CC[C@]1(C(=O)[O-])COCC[C@H]1O 214075247 571709257 /nfs/dbraw/zinc/70/92/57/571709257.db2.gz FFAVOTDPFXBXKV-SVRRBLITSA-N -1 0 174.196 0.249 10 0 ACAERM CC[C@]1(C(=O)[O-])COCC[C@@H]1O 214075150 571709442 /nfs/dbraw/zinc/70/94/42/571709442.db2.gz FFAVOTDPFXBXKV-XPUUQOCRSA-N -1 0 174.196 0.249 10 0 ACAERM CC[C@@]1(C(=O)[O-])COCC[C@H]1O 214075294 571709572 /nfs/dbraw/zinc/70/95/72/571709572.db2.gz FFAVOTDPFXBXKV-HTRCEHHLSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@@H](CCC(=O)[O-])[NH2+][C@H](C)C(=O)[O-] 70633453 571709865 /nfs/dbraw/zinc/70/98/65/571709865.db2.gz PVEGJUJUJOEKRC-NTSWFWBYSA-N -1 0 189.211 0.302 10 0 ACAERM COC(=O)CN[C@H](C)CCC(=O)[O-] 70633112 571710171 /nfs/dbraw/zinc/71/01/71/571710171.db2.gz HHJHIZMLFWZPJH-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM C[C@@H](CCC(=O)[O-])[NH2+][C@@H](C)C(=O)[O-] 70633451 571710180 /nfs/dbraw/zinc/71/01/80/571710180.db2.gz PVEGJUJUJOEKRC-WDSKDSINSA-N -1 0 189.211 0.302 10 0 ACAERM C[C@H](CCC(=O)[O-])[NH2+][C@H](C)C(=O)[O-] 70633454 571710249 /nfs/dbraw/zinc/71/02/49/571710249.db2.gz PVEGJUJUJOEKRC-PHDIDXHHSA-N -1 0 189.211 0.302 10 0 ACAERM C[C@H]([NH2+][C@H](C)CCC(=O)[O-])C(=O)[O-] 70633452 571710278 /nfs/dbraw/zinc/71/02/78/571710278.db2.gz PVEGJUJUJOEKRC-RITPCOANSA-N -1 0 189.211 0.302 10 0 ACAERM C[C@H](CCC(=O)[O-])[NH2+]CCC(=O)[O-] 70633246 571710457 /nfs/dbraw/zinc/71/04/57/571710457.db2.gz VAIJCZDSINGQDC-ZCFIWIBFSA-N -1 0 189.211 0.304 10 0 ACAERM COC(=O)CN[C@@H](C)CCC(=O)[O-] 70633111 571710761 /nfs/dbraw/zinc/71/07/61/571710761.db2.gz HHJHIZMLFWZPJH-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM C[C@@H](CCC(=O)[O-])[NH2+]CCC(=O)[O-] 70633245 571711005 /nfs/dbraw/zinc/71/10/05/571711005.db2.gz VAIJCZDSINGQDC-LURJTMIESA-N -1 0 189.211 0.304 10 0 ACAERM Cc1c(C(=O)[O-])sc2nc(N)nn12 214086224 571711452 /nfs/dbraw/zinc/71/14/52/571711452.db2.gz YOYOVSJOFMYOBO-UHFFFAOYSA-N -1 0 198.207 0.380 10 0 ACAERM CC[C@]1(C(=O)[O-])CCOC[C@@H]1O 214075630 571711180 /nfs/dbraw/zinc/71/11/80/571711180.db2.gz CIRPQWRVXGUUQZ-XPUUQOCRSA-N -1 0 174.196 0.249 10 0 ACAERM CCCn1ncc(OC)c1C(=O)[O-] 122647003 571711492 /nfs/dbraw/zinc/71/14/92/571711492.db2.gz TXENULPWXGMMIR-UHFFFAOYSA-N -1 0 184.195 1.000 10 0 ACAERM COC(=O)NCc1c[nH]c(C(=O)[O-])c1 214077017 571711523 /nfs/dbraw/zinc/71/15/23/571711523.db2.gz SYAHQSMGHHTTCS-UHFFFAOYSA-N -1 0 198.178 0.569 10 0 ACAERM COC(=O)NCc1ccc(C(=O)[O-])[nH]1 214077095 571711962 /nfs/dbraw/zinc/71/19/62/571711962.db2.gz FANOOVXKNRFVNW-UHFFFAOYSA-N -1 0 198.178 0.569 10 0 ACAERM CCOC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 115690589 571711965 /nfs/dbraw/zinc/71/19/65/571711965.db2.gz QNVOIUHBTIEXDR-WDSKDSINSA-N -1 0 186.207 0.906 10 0 ACAERM CNC(=O)NCc1coc(C(=O)[O-])c1 214077184 571712593 /nfs/dbraw/zinc/71/25/93/571712593.db2.gz SBNQFMGOHVTIQZ-UHFFFAOYSA-N -1 0 198.178 0.407 10 0 ACAERM CC[C@]1(C(=O)[O-])CCOC[C@H]1O 214075739 571712785 /nfs/dbraw/zinc/71/27/85/571712785.db2.gz CIRPQWRVXGUUQZ-SVRRBLITSA-N -1 0 174.196 0.249 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCOC[C@@H]1O 214075685 571712966 /nfs/dbraw/zinc/71/29/66/571712966.db2.gz CIRPQWRVXGUUQZ-POYBYMJQSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])CCSO 212228910 571713328 /nfs/dbraw/zinc/71/33/28/571713328.db2.gz DCYPTIONEWSSRH-UHFFFAOYSA-N -1 0 121.137 0.540 10 0 ACAERM C[C@H](F)CS(=O)(=O)[C@H](C)C(=O)[O-] 214089857 571714113 /nfs/dbraw/zinc/71/41/13/571714113.db2.gz SLZFRUKGDSPQKO-CRCLSJGQSA-N -1 0 198.215 0.232 10 0 ACAERM NC(=O)/C=C\c1ccc(C(=O)[O-])cc1 115078890 571714343 /nfs/dbraw/zinc/71/43/43/571714343.db2.gz ULNSZQPQRBGYOZ-UTCJRWHESA-N -1 0 191.186 0.883 10 0 ACAERM CC(C)n1nnnc1[C@H](C)CC(=O)[O-] 214097764 571714381 /nfs/dbraw/zinc/71/43/81/571714381.db2.gz SZTWGJQFADDNPM-ZCFIWIBFSA-N -1 0 198.226 0.832 10 0 ACAERM CC(C)n1nnc([C@@H](C)CC(=O)[O-])n1 214097982 571714588 /nfs/dbraw/zinc/71/45/88/571714588.db2.gz PZWKTRPNCCRNTK-LURJTMIESA-N -1 0 198.226 0.832 10 0 ACAERM CC(C)n1nnnc1C[C@H](C)C(=O)[O-] 214097897 571714641 /nfs/dbraw/zinc/71/46/41/571714641.db2.gz TTYZNFNNBRJZSM-LURJTMIESA-N -1 0 198.226 0.517 10 0 ACAERM C[C@@H](F)CCS(=O)(=O)CC(=O)[O-] 214090074 571714725 /nfs/dbraw/zinc/71/47/25/571714725.db2.gz CLHAMOWHKRNARJ-RXMQYKEDSA-N -1 0 198.215 0.234 10 0 ACAERM CC(C)n1nnnc1C[C@@H](C)C(=O)[O-] 214097843 571714733 /nfs/dbraw/zinc/71/47/33/571714733.db2.gz TTYZNFNNBRJZSM-ZCFIWIBFSA-N -1 0 198.226 0.517 10 0 ACAERM C[C@@H](C(=O)[O-])S(=O)(=O)C[C@@H](C)F 214089803 571714784 /nfs/dbraw/zinc/71/47/84/571714784.db2.gz SLZFRUKGDSPQKO-UHNVWZDZSA-N -1 0 198.215 0.232 10 0 ACAERM C[C@H](F)CS(=O)(=O)[C@@H](C)C(=O)[O-] 214089750 571714804 /nfs/dbraw/zinc/71/48/04/571714804.db2.gz SLZFRUKGDSPQKO-WHFBIAKZSA-N -1 0 198.215 0.232 10 0 ACAERM CCOC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C 115690592 571714923 /nfs/dbraw/zinc/71/49/23/571714923.db2.gz QNVOIUHBTIEXDR-NTSWFWBYSA-N -1 0 186.207 0.906 10 0 ACAERM CC(C)Cn1nnnc1[C@H](C)C(=O)[O-] 214098386 571714934 /nfs/dbraw/zinc/71/49/34/571714934.db2.gz UZXWKVQFZMNJCQ-LURJTMIESA-N -1 0 198.226 0.517 10 0 ACAERM CC(C)(F)CS(=O)(=O)CC(=O)[O-] 214089971 571714966 /nfs/dbraw/zinc/71/49/66/571714966.db2.gz DRQOBKUHABQHAI-UHFFFAOYSA-N -1 0 198.215 0.234 10 0 ACAERM CC(C)n1nnnc1[C@@H](C)CC(=O)[O-] 214097706 571715068 /nfs/dbraw/zinc/71/50/68/571715068.db2.gz SZTWGJQFADDNPM-LURJTMIESA-N -1 0 198.226 0.832 10 0 ACAERM COC(=O)N1CC[C@@H]1[C@H](C)C(=O)[O-] 214096742 571715746 /nfs/dbraw/zinc/71/57/46/571715746.db2.gz NXEGNQGMDGKFII-NTSWFWBYSA-N -1 0 187.195 0.548 10 0 ACAERM COC(=O)N1CC[C@H]1[C@@H](C)C(=O)[O-] 214096687 571715167 /nfs/dbraw/zinc/71/51/67/571715167.db2.gz NXEGNQGMDGKFII-RITPCOANSA-N -1 0 187.195 0.548 10 0 ACAERM CC(C)n1nnc(C[C@@H](C)C(=O)[O-])n1 214098122 571715249 /nfs/dbraw/zinc/71/52/49/571715249.db2.gz XQAVIKZHKGNVMO-ZCFIWIBFSA-N -1 0 198.226 0.517 10 0 ACAERM CC(C)n1nnc([C@H](C)CC(=O)[O-])n1 214098037 571715264 /nfs/dbraw/zinc/71/52/64/571715264.db2.gz PZWKTRPNCCRNTK-ZCFIWIBFSA-N -1 0 198.226 0.832 10 0 ACAERM C[C@@H](F)CS(=O)(=O)CCC(=O)[O-] 214090187 571715371 /nfs/dbraw/zinc/71/53/71/571715371.db2.gz GOTCVTHKMUZELJ-RXMQYKEDSA-N -1 0 198.215 0.234 10 0 ACAERM C[C@@H](F)CS(=O)(=O)[C@H](C)C(=O)[O-] 214089913 571715397 /nfs/dbraw/zinc/71/53/97/571715397.db2.gz SLZFRUKGDSPQKO-RFZPGFLSSA-N -1 0 198.215 0.232 10 0 ACAERM CC(C)n1nnc(C[C@H](C)C(=O)[O-])n1 214098179 571715414 /nfs/dbraw/zinc/71/54/14/571715414.db2.gz XQAVIKZHKGNVMO-LURJTMIESA-N -1 0 198.226 0.517 10 0 ACAERM COC(=O)N1CC[C@@H]1[C@@H](C)C(=O)[O-] 214096804 571715433 /nfs/dbraw/zinc/71/54/33/571715433.db2.gz NXEGNQGMDGKFII-PHDIDXHHSA-N -1 0 187.195 0.548 10 0 ACAERM CCO[C@@](C)(C(=O)[O-])c1cnn(C)c1 214091223 571715544 /nfs/dbraw/zinc/71/55/44/571715544.db2.gz XBAFSRSZNQQCLR-SECBINFHSA-N -1 0 198.222 0.756 10 0 ACAERM C[C@H](F)CS(=O)(=O)CCC(=O)[O-] 214090139 571715721 /nfs/dbraw/zinc/71/57/21/571715721.db2.gz GOTCVTHKMUZELJ-YFKPBYRVSA-N -1 0 198.215 0.234 10 0 ACAERM CC(=O)N1CC[C@H](CCC(=O)[O-])C1 134382285 571715844 /nfs/dbraw/zinc/71/58/44/571715844.db2.gz WFRHLWPKYNUOJE-QMMMGPOBSA-N -1 0 185.223 0.720 10 0 ACAERM CC(C)(C)Cn1nnnc1CC(=O)[O-] 214098250 571715853 /nfs/dbraw/zinc/71/58/53/571715853.db2.gz NEYXFBYOTSHHIJ-UHFFFAOYSA-N -1 0 198.226 0.346 10 0 ACAERM CC(C)Cn1nnnc1[C@@H](C)C(=O)[O-] 214098330 571715891 /nfs/dbraw/zinc/71/58/91/571715891.db2.gz UZXWKVQFZMNJCQ-ZCFIWIBFSA-N -1 0 198.226 0.517 10 0 ACAERM CC[C@H](C)OC(=O)CC(=O)[O-] 113216312 571717693 /nfs/dbraw/zinc/71/76/93/571717693.db2.gz QLELIHDLCZJWBW-YFKPBYRVSA-N -1 0 160.169 0.803 10 0 ACAERM CN(C(=O)/C=C/C(=O)[O-])C1CCC1 135389805 571717709 /nfs/dbraw/zinc/71/77/09/571717709.db2.gz OLFZAEPMTTVJGM-AATRIKPKSA-N -1 0 183.207 0.638 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)C(=O)NCC1CC1 235279429 571717739 /nfs/dbraw/zinc/71/77/39/571717739.db2.gz LYSAPAUSMRVROB-RQJHMYQMSA-N -1 0 199.250 0.869 10 0 ACAERM Cn1[n-]c(-c2ccncc2)cc1=O 96300825 571718090 /nfs/dbraw/zinc/71/80/90/571718090.db2.gz YFWFFDMVASIGTN-UHFFFAOYSA-N -1 0 175.191 0.775 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)C(=O)NC1CC1 235276106 571718236 /nfs/dbraw/zinc/71/82/36/571718236.db2.gz JVZQQRQXONJCRX-RITPCOANSA-N -1 0 185.223 0.622 10 0 ACAERM CC[C@@H](C)OC(=O)CC(=O)[O-] 113216310 571718436 /nfs/dbraw/zinc/71/84/36/571718436.db2.gz QLELIHDLCZJWBW-RXMQYKEDSA-N -1 0 160.169 0.803 10 0 ACAERM C[C@H](C(=O)[O-])n1nncc1Cl 214117963 571718526 /nfs/dbraw/zinc/71/85/26/571718526.db2.gz YQTWFWZERRECAI-GSVOUGTGSA-N -1 0 175.575 0.577 10 0 ACAERM CO[C@H]1CSCC[C@@H]1C(=O)[O-] 214138045 571722239 /nfs/dbraw/zinc/72/22/39/571722239.db2.gz CGONXSNMXQPYST-WDSKDSINSA-N -1 0 176.237 0.839 10 0 ACAERM O=C([O-])CCn1nncc1Cl 214118055 571718897 /nfs/dbraw/zinc/71/88/97/571718897.db2.gz PREKWQUFECYYIW-UHFFFAOYSA-N -1 0 175.575 0.406 10 0 ACAERM NC(=O)N1CC[C@H](CCC(=O)[O-])C1 134435333 571718976 /nfs/dbraw/zinc/71/89/76/571718976.db2.gz MHPHNOUDHCSONS-LURJTMIESA-N -1 0 186.211 0.252 10 0 ACAERM CC(=O)N1CC[C@@H](CCC(=O)[O-])C1 134382306 571719452 /nfs/dbraw/zinc/71/94/52/571719452.db2.gz WFRHLWPKYNUOJE-MRVPVSSYSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCS1(=O)=O 214128649 571719804 /nfs/dbraw/zinc/71/98/04/571719804.db2.gz JCOFCONGYLKEJF-PHDIDXHHSA-N -1 0 192.236 0.284 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCCS1(=O)=O 214127949 571719813 /nfs/dbraw/zinc/71/98/13/571719813.db2.gz XVONKLUUYXJPCS-NTSWFWBYSA-N -1 0 192.236 0.284 10 0 ACAERM C[C@@H](CC(=O)[O-])C1CS(=O)(=O)C1 214128736 571719820 /nfs/dbraw/zinc/71/98/20/571719820.db2.gz HYZYXFZMOOEVBK-YFKPBYRVSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCCS1(=O)=O 214127834 571719858 /nfs/dbraw/zinc/71/98/58/571719858.db2.gz XVONKLUUYXJPCS-WDSKDSINSA-N -1 0 192.236 0.284 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CCS1(=O)=O 214128237 571719934 /nfs/dbraw/zinc/71/99/34/571719934.db2.gz ZMZOPDSQSKBPNY-WDSKDSINSA-N -1 0 192.236 0.284 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCS1(=O)=O 214128354 571719969 /nfs/dbraw/zinc/71/99/69/571719969.db2.gz ZMZOPDSQSKBPNY-NTSWFWBYSA-N -1 0 192.236 0.284 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCS1(=O)=O 214128293 571719996 /nfs/dbraw/zinc/71/99/96/571719996.db2.gz ZMZOPDSQSKBPNY-RITPCOANSA-N -1 0 192.236 0.284 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CCS1(=O)=O 214128548 571720080 /nfs/dbraw/zinc/72/00/80/571720080.db2.gz JCOFCONGYLKEJF-RITPCOANSA-N -1 0 192.236 0.284 10 0 ACAERM CCO[C@H](C(=O)[O-])[C@@H]1CCCOC1 160569612 571720122 /nfs/dbraw/zinc/72/01/22/571720122.db2.gz YLLNXBGQMAHOPL-SFYZADRCSA-N -1 0 188.223 0.903 10 0 ACAERM C[C@H](CC(=O)[O-])C1CS(=O)(=O)C1 214128793 571720367 /nfs/dbraw/zinc/72/03/67/571720367.db2.gz HYZYXFZMOOEVBK-RXMQYKEDSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCCS1(=O)=O 214127895 571720481 /nfs/dbraw/zinc/72/04/81/571720481.db2.gz XVONKLUUYXJPCS-RITPCOANSA-N -1 0 192.236 0.284 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCS1(=O)=O 214128602 571720516 /nfs/dbraw/zinc/72/05/16/571720516.db2.gz JCOFCONGYLKEJF-NTSWFWBYSA-N -1 0 192.236 0.284 10 0 ACAERM Cc1c2c(nn1C)CC[C@H](C(=O)[O-])C2 219834915 571722269 /nfs/dbraw/zinc/72/22/69/571722269.db2.gz QMMBYQRJMYQOSZ-ZETCQYMHSA-N -1 0 194.234 0.918 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCCS1(=O)=O 214128008 571721054 /nfs/dbraw/zinc/72/10/54/571721054.db2.gz XVONKLUUYXJPCS-PHDIDXHHSA-N -1 0 192.236 0.284 10 0 ACAERM CCn1cc(OCCC(=O)[O-])cn1 161973320 571721258 /nfs/dbraw/zinc/72/12/58/571721258.db2.gz UXKLOJGZZDOZRQ-UHFFFAOYSA-N -1 0 184.195 0.757 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCS1(=O)=O 214128413 571721385 /nfs/dbraw/zinc/72/13/85/571721385.db2.gz ZMZOPDSQSKBPNY-PHDIDXHHSA-N -1 0 192.236 0.284 10 0 ACAERM CC[C@H](OC)[C@H](OC)C(=O)[O-] 386458648 571721691 /nfs/dbraw/zinc/72/16/91/571721691.db2.gz OYNOATXWNIJWFZ-WDSKDSINSA-N -1 0 162.185 0.511 10 0 ACAERM CO[C@H]1CCSC[C@H]1C(=O)[O-] 214137891 571721817 /nfs/dbraw/zinc/72/18/17/571721817.db2.gz SXLPGPFZINIIRB-RITPCOANSA-N -1 0 176.237 0.839 10 0 ACAERM C[C@]1(C(=O)[O-])CCSC[C@@H]1O 214138638 571721925 /nfs/dbraw/zinc/72/19/25/571721925.db2.gz AEBNPKQPDMZGTQ-FSPLSTOPSA-N -1 0 176.237 0.575 10 0 ACAERM CCO[C@@H](C(=O)[O-])[C@@H]1CCCOC1 160569741 571722015 /nfs/dbraw/zinc/72/20/15/571722015.db2.gz YLLNXBGQMAHOPL-HTQZYQBOSA-N -1 0 188.223 0.903 10 0 ACAERM CO[C@@H]1CCSC[C@@H]1C(=O)[O-] 214137704 571722033 /nfs/dbraw/zinc/72/20/33/571722033.db2.gz SXLPGPFZINIIRB-NTSWFWBYSA-N -1 0 176.237 0.839 10 0 ACAERM C[C@@]1(C(=O)[O-])CCSC[C@@H]1O 214138694 571722038 /nfs/dbraw/zinc/72/20/38/571722038.db2.gz AEBNPKQPDMZGTQ-CAHLUQPWSA-N -1 0 176.237 0.575 10 0 ACAERM C[C@@]1(C(=O)[O-])CCSC[C@H]1O 214138811 571722211 /nfs/dbraw/zinc/72/22/11/571722211.db2.gz AEBNPKQPDMZGTQ-IYSWYEEDSA-N -1 0 176.237 0.575 10 0 ACAERM COC(=O)N1CC[C@]2(C[C@@H]2C(=O)[O-])C1 214151513 571722311 /nfs/dbraw/zinc/72/23/11/571722311.db2.gz DMLVIPHSRRFLFN-MUWHJKNJSA-N -1 0 199.206 0.549 10 0 ACAERM CCO[C@@H](C(=O)[O-])[C@H]1CCCOC1 160569973 571722402 /nfs/dbraw/zinc/72/24/02/571722402.db2.gz YLLNXBGQMAHOPL-JGVFFNPUSA-N -1 0 188.223 0.903 10 0 ACAERM COc1ncc(O)c(C(=O)[O-])c1OC 214140891 571722488 /nfs/dbraw/zinc/72/24/88/571722488.db2.gz IYCZYVQRHASGOJ-UHFFFAOYSA-N -1 0 199.162 0.503 10 0 ACAERM COC(=O)NCc1coc(C(=O)[O-])c1 214140973 571722566 /nfs/dbraw/zinc/72/25/66/571722566.db2.gz PPAUBUGHQHZPCF-UHFFFAOYSA-N -1 0 199.162 0.834 10 0 ACAERM CO[C@@H]1CSCC[C@H]1C(=O)[O-] 214138104 571722619 /nfs/dbraw/zinc/72/26/19/571722619.db2.gz CGONXSNMXQPYST-PHDIDXHHSA-N -1 0 176.237 0.839 10 0 ACAERM CC(C)(O)[C@@H]1C[C@@H]1C(=O)[O-] 214136409 571722675 /nfs/dbraw/zinc/72/26/75/571722675.db2.gz TZLQEZFNTVQBII-CRCLSJGQSA-N -1 0 144.170 0.478 10 0 ACAERM COC(=O)c1c[nH]c(C(=O)[O-])c1OC 214141140 571722695 /nfs/dbraw/zinc/72/26/95/571722695.db2.gz JGHRIKWOVCICLS-UHFFFAOYSA-N -1 0 199.162 0.508 10 0 ACAERM CCO[C@](C)(C(=O)[O-])c1n[nH]c(C)n1 214151994 571722730 /nfs/dbraw/zinc/72/27/30/571722730.db2.gz FFVPJTQOZSTYTK-QMMMGPOBSA-N -1 0 199.210 0.449 10 0 ACAERM O=C([O-])[C@@H](O)COc1ccccc1O 168470604 571722731 /nfs/dbraw/zinc/72/27/31/571722731.db2.gz SDBAJJLASGRMTP-ZETCQYMHSA-N -1 0 198.174 0.217 10 0 ACAERM C[C@@]1(C(=O)[O-])CSCC[C@@H]1O 214138443 571722838 /nfs/dbraw/zinc/72/28/38/571722838.db2.gz LIJJUOAWIHNGTK-CAHLUQPWSA-N -1 0 176.237 0.575 10 0 ACAERM COC(=O)c1[nH]cc(C(=O)[O-])c1OC 214141227 571722861 /nfs/dbraw/zinc/72/28/61/571722861.db2.gz ROVYZSDSAHRISW-UHFFFAOYSA-N -1 0 199.162 0.508 10 0 ACAERM CCO[C@H](C(=O)[O-])[C@H]1CCCOC1 160569848 571722874 /nfs/dbraw/zinc/72/28/74/571722874.db2.gz YLLNXBGQMAHOPL-YUMQZZPRSA-N -1 0 188.223 0.903 10 0 ACAERM C[C@]1(C(=O)[O-])CCSC[C@H]1O 214138749 571722942 /nfs/dbraw/zinc/72/29/42/571722942.db2.gz AEBNPKQPDMZGTQ-VDTYLAMSSA-N -1 0 176.237 0.575 10 0 ACAERM C[C@@]1(C(=O)[O-])CSCC[C@H]1O 214138551 571723015 /nfs/dbraw/zinc/72/30/15/571723015.db2.gz LIJJUOAWIHNGTK-IYSWYEEDSA-N -1 0 176.237 0.575 10 0 ACAERM CO[C@@H]1CSCC[C@@H]1C(=O)[O-] 214137980 571723046 /nfs/dbraw/zinc/72/30/46/571723046.db2.gz CGONXSNMXQPYST-NTSWFWBYSA-N -1 0 176.237 0.839 10 0 ACAERM COC(=O)N1CC[C@@]2(C[C@H]2C(=O)[O-])C1 214151682 571723157 /nfs/dbraw/zinc/72/31/57/571723157.db2.gz DMLVIPHSRRFLFN-IMTBSYHQSA-N -1 0 199.206 0.549 10 0 ACAERM C[C@]1(C(=O)[O-])CSCC[C@H]1O 214138495 571723210 /nfs/dbraw/zinc/72/32/10/571723210.db2.gz LIJJUOAWIHNGTK-VDTYLAMSSA-N -1 0 176.237 0.575 10 0 ACAERM COC(=O)N1CC[C@@]2(C[C@@H]2C(=O)[O-])C1 214151571 571723381 /nfs/dbraw/zinc/72/33/81/571723381.db2.gz DMLVIPHSRRFLFN-HZGVNTEJSA-N -1 0 199.206 0.549 10 0 ACAERM C[C@]1(C(=O)[O-])CSCC[C@@H]1O 214138385 571723492 /nfs/dbraw/zinc/72/34/92/571723492.db2.gz LIJJUOAWIHNGTK-FSPLSTOPSA-N -1 0 176.237 0.575 10 0 ACAERM CCO[C@@](C)(C(=O)[O-])c1n[nH]c(C)n1 214152049 571723675 /nfs/dbraw/zinc/72/36/75/571723675.db2.gz FFVPJTQOZSTYTK-MRVPVSSYSA-N -1 0 199.210 0.449 10 0 ACAERM COC(=O)N1CC[C@]2(C[C@H]2C(=O)[O-])C1 214151622 571723833 /nfs/dbraw/zinc/72/38/33/571723833.db2.gz DMLVIPHSRRFLFN-RCOVLWMOSA-N -1 0 199.206 0.549 10 0 ACAERM CO[C@H]1CCSC[C@@H]1C(=O)[O-] 214137772 571723843 /nfs/dbraw/zinc/72/38/43/571723843.db2.gz SXLPGPFZINIIRB-WDSKDSINSA-N -1 0 176.237 0.839 10 0 ACAERM CO[C@H]1CSCC[C@H]1C(=O)[O-] 214138155 571723862 /nfs/dbraw/zinc/72/38/62/571723862.db2.gz CGONXSNMXQPYST-RITPCOANSA-N -1 0 176.237 0.839 10 0 ACAERM CC(C)N1C[C@H](C(=O)[O-])N(C)C1=O 116736260 571724309 /nfs/dbraw/zinc/72/43/09/571724309.db2.gz FOHRDIXJVZXSSM-ZCFIWIBFSA-N -1 0 186.211 0.215 10 0 ACAERM C[NH+](C)CC/C(=C/C(=O)[O-])C(=O)[O-] 139687383 571724423 /nfs/dbraw/zinc/72/44/23/571724423.db2.gz HEYOXJDWXLEYPA-WAYWQWQTSA-N -1 0 187.195 0.034 10 0 ACAERM CCC(=O)Nc1cnn(C)c1C(=O)[O-] 139696932 571724700 /nfs/dbraw/zinc/72/47/00/571724700.db2.gz PRRIGYHDWCNQRY-UHFFFAOYSA-N -1 0 197.194 0.467 10 0 ACAERM CC[C@H](COC)NC(=O)CC(=O)[O-] 70659752 571724811 /nfs/dbraw/zinc/72/48/11/571724811.db2.gz AVEIDQCJOAZDCQ-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)C(=O)N(C)C1CC1 235289827 571724997 /nfs/dbraw/zinc/72/49/97/571724997.db2.gz AKKJJIGGOCMPCE-BQBZGAKWSA-N -1 0 199.250 0.964 10 0 ACAERM CC[C@@](COC)(NC(C)=O)C(=O)[O-] 70657109 571725483 /nfs/dbraw/zinc/72/54/83/571725483.db2.gz WKSVGYCSTMPLAA-QMMMGPOBSA-N -1 0 189.211 0.002 10 0 ACAERM CCC[C@H](COC)NC(=O)C(=O)[O-] 70659728 571725505 /nfs/dbraw/zinc/72/55/05/571725505.db2.gz NZWNMWCCEUUOMQ-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM CC(=O)Nc1cnn(C)c1C(=O)[O-] 139699518 571725534 /nfs/dbraw/zinc/72/55/34/571725534.db2.gz JFMFIXMLNQEXQJ-UHFFFAOYSA-N -1 0 183.167 0.077 10 0 ACAERM CC[C@H](COC)n1nn[n-]c1=S 70658984 571725671 /nfs/dbraw/zinc/72/56/71/571725671.db2.gz NWACPPLZYFSPLR-RXMQYKEDSA-N -1 0 188.256 0.559 10 0 ACAERM CCc1nc(CC(=O)C(=O)[O-])cs1 393400171 571725702 /nfs/dbraw/zinc/72/57/02/571725702.db2.gz WMEHDHMJAUDLCB-UHFFFAOYSA-N -1 0 199.231 0.902 10 0 ACAERM CC[C@@H](COC)NC(=O)CC(=O)[O-] 70659751 571725784 /nfs/dbraw/zinc/72/57/84/571725784.db2.gz AVEIDQCJOAZDCQ-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM CC[C@@H](COC)n1nn[n-]c1=S 70658983 571726038 /nfs/dbraw/zinc/72/60/38/571726038.db2.gz NWACPPLZYFSPLR-YFKPBYRVSA-N -1 0 188.256 0.559 10 0 ACAERM CC[C@](COC)(NC(C)=O)C(=O)[O-] 70657108 571726251 /nfs/dbraw/zinc/72/62/51/571726251.db2.gz WKSVGYCSTMPLAA-MRVPVSSYSA-N -1 0 189.211 0.002 10 0 ACAERM CCC[C@@H](COC)NC(=O)C(=O)[O-] 70659727 571726503 /nfs/dbraw/zinc/72/65/03/571726503.db2.gz NZWNMWCCEUUOMQ-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM O=C([O-])CC[C@H]1COCO1 140169830 571726671 /nfs/dbraw/zinc/72/66/71/571726671.db2.gz JIKKWDWOQGYLGH-YFKPBYRVSA-N -1 0 146.142 0.224 10 0 ACAERM O=C([O-])/C=C/N1CCCC1=O 140115710 571726830 /nfs/dbraw/zinc/72/68/30/571726830.db2.gz AETQTOQFSBPOAH-HWKANZROSA-N -1 0 155.153 0.207 10 0 ACAERM Nc1nc(=S)[nH]cc1CCC(=O)[O-] 214169049 571726932 /nfs/dbraw/zinc/72/69/32/571726932.db2.gz DNYVWTRSXAJKQP-UHFFFAOYSA-N -1 0 199.235 0.739 10 0 ACAERM C[C@@H]1CC(O)(S(=O)(=O)[O-])C[C@H]1C 140224769 571726951 /nfs/dbraw/zinc/72/69/51/571726951.db2.gz LWDUHWCHRIDWQA-PHDIDXHHSA-N -1 0 194.252 0.629 10 0 ACAERM CCN1C[C@@H](C(=O)[O-])C(C)(C)CC1=O 214177761 571728399 /nfs/dbraw/zinc/72/83/99/571728399.db2.gz TYDRFJNZIUCWPQ-ZETCQYMHSA-N -1 0 199.250 0.966 10 0 ACAERM O=C1CC[C@H]([C@@H](C(=O)[O-])C2CCC2)N1 214183888 571731297 /nfs/dbraw/zinc/73/12/97/571731297.db2.gz WWKKCTOZAOFCLO-APPZFPTMSA-N -1 0 197.234 0.766 10 0 ACAERM CN1C(=O)CC[C@@H]1[C@@H](C(=O)[O-])C1CC1 214184187 571731299 /nfs/dbraw/zinc/73/12/99/571731299.db2.gz YDTGNYOJQDMXBQ-APPZFPTMSA-N -1 0 197.234 0.718 10 0 ACAERM Cc1[nH]c(=S)nc(N)c1CC(=O)[O-] 214168974 571728805 /nfs/dbraw/zinc/72/88/05/571728805.db2.gz UAEFCDSELYEVKB-UHFFFAOYSA-N -1 0 199.235 0.657 10 0 ACAERM CCO[C@H](Cn1nccc1C)C(=O)[O-] 70687489 571731418 /nfs/dbraw/zinc/73/14/18/571731418.db2.gz ALFHXRZMFHAMDA-MRVPVSSYSA-N -1 0 198.222 0.681 10 0 ACAERM O=C1CC[C@@H]([C@@H](C(=O)[O-])C2CCC2)N1 214183769 571729534 /nfs/dbraw/zinc/72/95/34/571729534.db2.gz WWKKCTOZAOFCLO-CBAPKCEASA-N -1 0 197.234 0.766 10 0 ACAERM O=C1CC[C@@H]([C@H](C(=O)[O-])C2CCC2)N1 214183826 571729546 /nfs/dbraw/zinc/72/95/46/571729546.db2.gz WWKKCTOZAOFCLO-IONNQARKSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@@H]([C@@H](C(=O)[O-])C2CCC2)CN1 214185744 571729556 /nfs/dbraw/zinc/72/95/56/571729556.db2.gz XHEQXTOXMZQSLK-APPZFPTMSA-N -1 0 197.234 0.623 10 0 ACAERM O=C1C[C@@H]([C@@H](C(=O)[O-])C2CC2)CCN1 214185096 571729602 /nfs/dbraw/zinc/72/96/02/571729602.db2.gz TUZMRSSHLCEJNM-CBAPKCEASA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])C[C@H](C1CC1)[C@H]1CCNC1=O 214184391 571729647 /nfs/dbraw/zinc/72/96/47/571729647.db2.gz WNANCDAJUDBZQS-HTQZYQBOSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])C[C@H](C1CC1)[C@@H]1CCC(=O)N1 214183512 571729649 /nfs/dbraw/zinc/72/96/49/571729649.db2.gz MWVJTJJMFFMCQV-SFYZADRCSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@@H]([C@H](C(=O)[O-])C2CC2)CCN1 214185153 571729666 /nfs/dbraw/zinc/72/96/66/571729666.db2.gz TUZMRSSHLCEJNM-IONNQARKSA-N -1 0 197.234 0.623 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CC(=O)N(C2CC2)C1 214186249 571729676 /nfs/dbraw/zinc/72/96/76/571729676.db2.gz NATFAEZAOLIXMH-NKWVEPMBSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])C[C@H](C1CC1)[C@H]1CNC(=O)C1 214185485 571729686 /nfs/dbraw/zinc/72/96/86/571729686.db2.gz OZFQYTKTVZUOSG-HTQZYQBOSA-N -1 0 197.234 0.623 10 0 ACAERM CN1C(=O)CC[C@@H]1[C@H](C(=O)[O-])C1CC1 214184083 571729997 /nfs/dbraw/zinc/72/99/97/571729997.db2.gz YDTGNYOJQDMXBQ-VXNVDRBHSA-N -1 0 197.234 0.718 10 0 ACAERM CN1CC[C@@H]([C@@H](C(=O)[O-])C2CC2)C1=O 214184915 571730054 /nfs/dbraw/zinc/73/00/54/571730054.db2.gz QDHYZTNZPBIWFA-YUMQZZPRSA-N -1 0 197.234 0.576 10 0 ACAERM O=C1NCCC[C@@H]1[C@H](C(=O)[O-])C1CC1 214185240 571730079 /nfs/dbraw/zinc/73/00/79/571730079.db2.gz HYNIQWMBDAJEAH-HTQZYQBOSA-N -1 0 197.234 0.623 10 0 ACAERM CN1CC[C@H]([C@@H](C(=O)[O-])C2CC2)C1=O 214184865 571730091 /nfs/dbraw/zinc/73/00/91/571730091.db2.gz QDHYZTNZPBIWFA-SFYZADRCSA-N -1 0 197.234 0.576 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)[C@H]1CCNC1=O 214184449 571730109 /nfs/dbraw/zinc/73/01/09/571730109.db2.gz WNANCDAJUDBZQS-SFYZADRCSA-N -1 0 197.234 0.623 10 0 ACAERM O=C1NCCC[C@H]1[C@H](C(=O)[O-])C1CC1 214185297 571730137 /nfs/dbraw/zinc/73/01/37/571730137.db2.gz HYNIQWMBDAJEAH-JGVFFNPUSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)[C@@H]1CCC(=O)N1 214183570 571730227 /nfs/dbraw/zinc/73/02/27/571730227.db2.gz MWVJTJJMFFMCQV-YUMQZZPRSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1NCCC[C@H]1[C@@H](C(=O)[O-])C1CC1 214185408 571730251 /nfs/dbraw/zinc/73/02/51/571730251.db2.gz HYNIQWMBDAJEAH-YUMQZZPRSA-N -1 0 197.234 0.623 10 0 ACAERM O=C1C[C@@H]([C@H](C(=O)[O-])C2CCC2)CN1 214185799 571730288 /nfs/dbraw/zinc/73/02/88/571730288.db2.gz XHEQXTOXMZQSLK-VXNVDRBHSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)[C@@H]1CCNC1=O 214184328 571730366 /nfs/dbraw/zinc/73/03/66/571730366.db2.gz WNANCDAJUDBZQS-YUMQZZPRSA-N -1 0 197.234 0.623 10 0 ACAERM CN1C[C@H]([C@H](C(=O)[O-])C2CC2)CC1=O 214185995 571730390 /nfs/dbraw/zinc/73/03/90/571730390.db2.gz MOQLWMIRNDOHOZ-VXNVDRBHSA-N -1 0 197.234 0.576 10 0 ACAERM O=C1C[C@H]([C@@H](C(=O)[O-])C2CC2)CCN1 214184997 571730400 /nfs/dbraw/zinc/73/04/00/571730400.db2.gz TUZMRSSHLCEJNM-APPZFPTMSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])[C@@H](C1CC1)[C@H]1CCCNC1=O 214185352 571730427 /nfs/dbraw/zinc/73/04/27/571730427.db2.gz HYNIQWMBDAJEAH-SFYZADRCSA-N -1 0 197.234 0.623 10 0 ACAERM CC(=O)N1CC[C@@H]1[C@@H](C(=O)[O-])C1CC1 214187051 571730440 /nfs/dbraw/zinc/73/04/40/571730440.db2.gz MAFOGLVEJCLWPZ-BDAKNGLRSA-N -1 0 197.234 0.718 10 0 ACAERM O=C1NCC[C@@H]1[C@H](C(=O)[O-])C1CCC1 214184680 571730489 /nfs/dbraw/zinc/73/04/89/571730489.db2.gz BAGIHKDWVTTZME-HTQZYQBOSA-N -1 0 197.234 0.623 10 0 ACAERM CN1C[C@H]([C@@H](C(=O)[O-])C2CC2)CC1=O 214186112 571730500 /nfs/dbraw/zinc/73/05/00/571730500.db2.gz MOQLWMIRNDOHOZ-APPZFPTMSA-N -1 0 197.234 0.576 10 0 ACAERM CN1C[C@@H]([C@H](C(=O)[O-])C2CC2)CC1=O 214186057 571730506 /nfs/dbraw/zinc/73/05/06/571730506.db2.gz MOQLWMIRNDOHOZ-IONNQARKSA-N -1 0 197.234 0.576 10 0 ACAERM O=C1NCC[C@H]1[C@H](C(=O)[O-])C1CCC1 214184572 571730661 /nfs/dbraw/zinc/73/06/61/571730661.db2.gz BAGIHKDWVTTZME-JGVFFNPUSA-N -1 0 197.234 0.623 10 0 ACAERM CCO[C@H](Cn1ccc(C)n1)C(=O)[O-] 70687441 571730758 /nfs/dbraw/zinc/73/07/58/571730758.db2.gz GIEJZEMUHMUBMZ-MRVPVSSYSA-N -1 0 198.222 0.681 10 0 ACAERM CC(=O)N1CC[C@@H]1[C@H](C(=O)[O-])C1CC1 214186934 571731567 /nfs/dbraw/zinc/73/15/67/571731567.db2.gz MAFOGLVEJCLWPZ-RKDXNWHRSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)[C@H]1CNC(=O)C1 214185540 571731570 /nfs/dbraw/zinc/73/15/70/571731570.db2.gz OZFQYTKTVZUOSG-SFYZADRCSA-N -1 0 197.234 0.623 10 0 ACAERM CN1C(=O)CC[C@H]1[C@H](C(=O)[O-])C1CC1 214184021 571730848 /nfs/dbraw/zinc/73/08/48/571730848.db2.gz YDTGNYOJQDMXBQ-IONNQARKSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)[C@H]1CCC(=O)N1 214183686 571730884 /nfs/dbraw/zinc/73/08/84/571730884.db2.gz MWVJTJJMFFMCQV-JGVFFNPUSA-N -1 0 197.234 0.766 10 0 ACAERM CN1CC[C@H]([C@H](C(=O)[O-])C2CC2)C1=O 214184766 571730931 /nfs/dbraw/zinc/73/09/31/571730931.db2.gz QDHYZTNZPBIWFA-HTQZYQBOSA-N -1 0 197.234 0.576 10 0 ACAERM CC/C(=C/CNO)C(=O)[O-] 234133438 571730932 /nfs/dbraw/zinc/73/09/32/571730932.db2.gz MSOPEQYXURVQMH-HYXAFXHYSA-N -1 0 145.158 0.386 10 0 ACAERM CCO[C@@H](Cn1nccc1C)C(=O)[O-] 70687487 571730982 /nfs/dbraw/zinc/73/09/82/571730982.db2.gz ALFHXRZMFHAMDA-QMMMGPOBSA-N -1 0 198.222 0.681 10 0 ACAERM O=Cc1cc(CCC(=O)[O-])ccn1 214197600 571730999 /nfs/dbraw/zinc/73/09/99/571730999.db2.gz TYNZTPOWICYRNQ-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM CN1C[C@@H]([C@@H](C(=O)[O-])C2CC2)CC1=O 214186161 571731027 /nfs/dbraw/zinc/73/10/27/571731027.db2.gz MOQLWMIRNDOHOZ-CBAPKCEASA-N -1 0 197.234 0.576 10 0 ACAERM CC(=O)N1CC[C@H]1[C@@H](C(=O)[O-])C1CC1 214187112 571731044 /nfs/dbraw/zinc/73/10/44/571731044.db2.gz MAFOGLVEJCLWPZ-IUCAKERBSA-N -1 0 197.234 0.718 10 0 ACAERM CCO[C@@H](Cn1ccc(C)n1)C(=O)[O-] 70687437 571731065 /nfs/dbraw/zinc/73/10/65/571731065.db2.gz GIEJZEMUHMUBMZ-QMMMGPOBSA-N -1 0 198.222 0.681 10 0 ACAERM O=C1NCC[C@H]1[C@@H](C(=O)[O-])C1CCC1 214184537 571731103 /nfs/dbraw/zinc/73/11/03/571731103.db2.gz BAGIHKDWVTTZME-YUMQZZPRSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])[C@@H](C1CCC1)[C@H]1CCNC1=O 214184624 571731207 /nfs/dbraw/zinc/73/12/07/571731207.db2.gz BAGIHKDWVTTZME-SFYZADRCSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])C[C@H](C1CC1)[C@@H]1CCNC1=O 214184278 571731243 /nfs/dbraw/zinc/73/12/43/571731243.db2.gz WNANCDAJUDBZQS-JGVFFNPUSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)[C@@H]1CNC(=O)C1 214185662 571731276 /nfs/dbraw/zinc/73/12/76/571731276.db2.gz OZFQYTKTVZUOSG-YUMQZZPRSA-N -1 0 197.234 0.623 10 0 ACAERM O=C1C[C@H]([C@H](C(=O)[O-])C2CC2)CCN1 214185047 571731280 /nfs/dbraw/zinc/73/12/80/571731280.db2.gz TUZMRSSHLCEJNM-VXNVDRBHSA-N -1 0 197.234 0.623 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CC(=O)N(C2CC2)C1 214186428 571731454 /nfs/dbraw/zinc/73/14/54/571731454.db2.gz NATFAEZAOLIXMH-RQJHMYQMSA-N -1 0 197.234 0.718 10 0 ACAERM CC(=O)N1CC([C@@H](C(=O)[O-])C2CC2)C1 214186716 571731472 /nfs/dbraw/zinc/73/14/72/571731472.db2.gz PVYGXKZYVXRSLT-VIFPVBQESA-N -1 0 197.234 0.576 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CC(=O)N(C2CC2)C1 214186369 571731525 /nfs/dbraw/zinc/73/15/25/571731525.db2.gz NATFAEZAOLIXMH-BQBZGAKWSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])C[C@H](C1CC1)[C@H]1CCC(=O)N1 214183623 571731562 /nfs/dbraw/zinc/73/15/62/571731562.db2.gz MWVJTJJMFFMCQV-HTQZYQBOSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@H]([C@H](C(=O)[O-])C2CCC2)CN1 214185918 571731612 /nfs/dbraw/zinc/73/16/12/571731612.db2.gz XHEQXTOXMZQSLK-IONNQARKSA-N -1 0 197.234 0.623 10 0 ACAERM O=C1C[C@H]([C@@H](C(=O)[O-])C2CCC2)CN1 214185865 571731623 /nfs/dbraw/zinc/73/16/23/571731623.db2.gz XHEQXTOXMZQSLK-CBAPKCEASA-N -1 0 197.234 0.623 10 0 ACAERM CN1CC[C@@H]([C@H](C(=O)[O-])C2CC2)C1=O 214184815 571731671 /nfs/dbraw/zinc/73/16/71/571731671.db2.gz QDHYZTNZPBIWFA-JGVFFNPUSA-N -1 0 197.234 0.576 10 0 ACAERM CN1C(=O)CC[C@H]1[C@@H](C(=O)[O-])C1CC1 214184137 571731710 /nfs/dbraw/zinc/73/17/10/571731710.db2.gz YDTGNYOJQDMXBQ-CBAPKCEASA-N -1 0 197.234 0.718 10 0 ACAERM O=C1CC[C@H]([C@H](C(=O)[O-])C2CCC2)N1 214183949 571731781 /nfs/dbraw/zinc/73/17/81/571731781.db2.gz WWKKCTOZAOFCLO-VXNVDRBHSA-N -1 0 197.234 0.766 10 0 ACAERM CC(=O)N1CC([C@H](C(=O)[O-])C2CC2)C1 214186657 571731745 /nfs/dbraw/zinc/73/17/45/571731745.db2.gz PVYGXKZYVXRSLT-SECBINFHSA-N -1 0 197.234 0.576 10 0 ACAERM CCOC(=CC(=O)[O-])OCC 140248447 571731842 /nfs/dbraw/zinc/73/18/42/571731842.db2.gz GJSUCAPLQGTCMN-UHFFFAOYSA-N -1 0 160.169 0.985 10 0 ACAERM CC(=O)N1CC[C@H]1[C@H](C(=O)[O-])C1CC1 214186994 571731871 /nfs/dbraw/zinc/73/18/71/571731871.db2.gz MAFOGLVEJCLWPZ-DTWKUNHWSA-N -1 0 197.234 0.718 10 0 ACAERM CC(C)CCN1CC[C@H](C(=O)[O-])C1=O 11890825 571733612 /nfs/dbraw/zinc/73/36/12/571733612.db2.gz BTZYIKNMYSESMA-QMMMGPOBSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)CCN1CC[C@@H](C(=O)[O-])C1=O 11890821 571734399 /nfs/dbraw/zinc/73/43/99/571734399.db2.gz BTZYIKNMYSESMA-MRVPVSSYSA-N -1 0 199.250 0.966 10 0 ACAERM CN1Cc2cc(CC(=O)[O-])[nH]c2C1 214234516 571734987 /nfs/dbraw/zinc/73/49/87/571734987.db2.gz ZHLZVTHOEKQYPQ-UHFFFAOYSA-N -1 0 180.207 0.587 10 0 ACAERM CO[C@@H](COCC(=O)[O-])C1CC1 400206302 571735247 /nfs/dbraw/zinc/73/52/47/571735247.db2.gz HYUVDELQENOCEX-ZETCQYMHSA-N -1 0 174.196 0.513 10 0 ACAERM CC(=O)CCC(=O)[O-] 140538852 571735442 /nfs/dbraw/zinc/73/54/42/571735442.db2.gz FZBYZQPNENFBLV-DUXPYHPUSA-N -1 0 116.116 0.923 10 0 ACAERM O=C([O-])Cc1ccc(CCO)cc1 214233279 571735734 /nfs/dbraw/zinc/73/57/34/571735734.db2.gz MGNCOHFXPSEWPV-UHFFFAOYSA-N -1 0 180.203 0.849 10 0 ACAERM Cc1[nH]c2c(c1C(=O)[O-])CN(C)C2 214234214 571737175 /nfs/dbraw/zinc/73/71/75/571737175.db2.gz VQORSWSVTWOCBB-UHFFFAOYSA-N -1 0 180.207 0.967 10 0 ACAERM Cc1[nH]c2c(c1CC(=O)[O-])COC2 214257515 571737884 /nfs/dbraw/zinc/73/78/84/571737884.db2.gz LHDXLBJWKJNPSC-UHFFFAOYSA-N -1 0 181.191 0.980 10 0 ACAERM O=C([O-])CCc1ccnc(CO)c1 214259435 571738092 /nfs/dbraw/zinc/73/80/92/571738092.db2.gz QEWLTJUOSVYZKN-UHFFFAOYSA-N -1 0 181.191 0.591 10 0 ACAERM CCn1cc(C2(C(=O)[O-])CC2)nn1 214261120 571738152 /nfs/dbraw/zinc/73/81/52/571738152.db2.gz FVPMONJURQKIAY-UHFFFAOYSA-N -1 0 181.195 0.414 10 0 ACAERM C[Si](C)(C)[C@H]1C(=O)N[C@@H]1C(=O)[O-] 196062391 571738238 /nfs/dbraw/zinc/73/82/38/571738238.db2.gz PVWMBGFGHIQDOV-CRCLSJGQSA-N -1 0 187.271 0.278 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccnc(CO)c1 214259144 571738769 /nfs/dbraw/zinc/73/87/69/571738769.db2.gz XCXSVZFMHINCRM-ZCFIWIBFSA-N -1 0 181.191 0.762 10 0 ACAERM O=C([O-])Cc1cc2c([nH]1)COCC2 214257845 571739270 /nfs/dbraw/zinc/73/92/70/571739270.db2.gz DGOCGILFXLHEKT-UHFFFAOYSA-N -1 0 181.191 0.715 10 0 ACAERM C[C@H](C[C@H]([NH3+])C(=O)[O-])[P@@](C)(=O)[O-] 34984995 571739388 /nfs/dbraw/zinc/73/93/88/571739388.db2.gz LLSWVOXJHFIPIU-UHNVWZDZSA-N -1 0 195.155 0.077 10 0 in-vitro,metabolite ACAERM C[C@H](C(=O)[O-])c1ccnc(CO)c1 214259088 571739676 /nfs/dbraw/zinc/73/96/76/571739676.db2.gz XCXSVZFMHINCRM-LURJTMIESA-N -1 0 181.191 0.762 10 0 ACAERM Cc1cc(C(=O)CN)c(O)cc1O 214259230 571739963 /nfs/dbraw/zinc/73/99/63/571739963.db2.gz HFSGRAQXLUHQNG-UHFFFAOYSA-N -1 0 181.191 0.548 10 0 ACAERM CC[C@H](O)[C@H]1C[C@H](CC(=O)[O-])CO1 13406302 571742955 /nfs/dbraw/zinc/74/29/55/571742955.db2.gz IIIMOTPQTTVUFX-GJMOJQLCSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])c1cc2c([nH]1)CCOCC2 214257681 571740244 /nfs/dbraw/zinc/74/02/44/571740244.db2.gz XYTJCBNALNQWFK-UHFFFAOYSA-N -1 0 181.191 0.828 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@H]1CCN(C)C1=O 214270144 571741007 /nfs/dbraw/zinc/74/10/07/571741007.db2.gz KRLVFWCKZKMNNK-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CC([C@@H](C(=O)[O-])C(C)C)C1 214276875 571741010 /nfs/dbraw/zinc/74/10/10/571741010.db2.gz CQASDDZEYSRIEK-VIFPVBQESA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CCC(=O)N1C 214269111 571741013 /nfs/dbraw/zinc/74/10/13/571741013.db2.gz HQTBXCDJDOSDMU-VXNVDRBHSA-N -1 0 199.250 0.964 10 0 ACAERM C[Si](C)(C)[C@@H]1C(=O)N[C@H]1C(=O)[O-] 196062381 571740514 /nfs/dbraw/zinc/74/05/14/571740514.db2.gz PVWMBGFGHIQDOV-UHNVWZDZSA-N -1 0 187.271 0.278 10 0 ACAERM C[Si](C)(C)[C@@H]1C(=O)N[C@@H]1C(=O)[O-] 196062404 571740519 /nfs/dbraw/zinc/74/05/19/571740519.db2.gz PVWMBGFGHIQDOV-WHFBIAKZSA-N -1 0 187.271 0.278 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CCC(=O)N1C 214269052 571740608 /nfs/dbraw/zinc/74/06/08/571740608.db2.gz HQTBXCDJDOSDMU-APPZFPTMSA-N -1 0 199.250 0.964 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCCN(C)C1=O 214272439 571740755 /nfs/dbraw/zinc/74/07/55/571740755.db2.gz IRAPVQYPRIXYSO-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CCN1C[C@@H]([C@H](C)CC(=O)[O-])CC1=O 214274627 571740775 /nfs/dbraw/zinc/74/07/75/571740775.db2.gz NEECNUCKZWQWEC-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])[C@H]1CNC(=O)C1 214274227 571740789 /nfs/dbraw/zinc/74/07/89/571740789.db2.gz ZVZWXPQRJDTBDE-HTQZYQBOSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCN(C)C(=O)C1 214271230 571740816 /nfs/dbraw/zinc/74/08/16/571740816.db2.gz YTLXACXJDWFRBX-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCN(C(C)=O)C1 214276070 571740932 /nfs/dbraw/zinc/74/09/32/571740932.db2.gz PIOCBJPWXJLXCZ-RKDXNWHRSA-N -1 0 199.250 0.966 10 0 ACAERM C[Si](C)(C)[C@H]1C(=O)N[C@H]1C(=O)[O-] 196062367 571740969 /nfs/dbraw/zinc/74/09/69/571740969.db2.gz PVWMBGFGHIQDOV-RFZPGFLSSA-N -1 0 187.271 0.278 10 0 ACAERM CCN1C[C@H]([C@H](C)CC(=O)[O-])CC1=O 214274567 571741047 /nfs/dbraw/zinc/74/10/47/571741047.db2.gz NEECNUCKZWQWEC-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCN(C)C(=O)C1 214271415 571741074 /nfs/dbraw/zinc/74/10/74/571741074.db2.gz YTLXACXJDWFRBX-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCN(C)C(=O)C1 214271667 571741081 /nfs/dbraw/zinc/74/10/81/571741081.db2.gz VJUMBWDUDUWVJI-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])[C@H]1CCNC1=O 214270405 571741139 /nfs/dbraw/zinc/74/11/39/571741139.db2.gz PKZRMSHLTCHEPT-SFYZADRCSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)N1C[C@@H]([C@H](C)C(=O)[O-])CC1=O 214275381 571741183 /nfs/dbraw/zinc/74/11/83/571741183.db2.gz GPAUVDGIJSWVAV-YUMQZZPRSA-N -1 0 199.250 0.964 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@@H]1CCN(C)C1=O 214269774 571741188 /nfs/dbraw/zinc/74/11/88/571741188.db2.gz RYUQPAHPXNTKPP-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@@H](C(N)=O)n1ccc(C(=O)[O-])n1 70707537 571741200 /nfs/dbraw/zinc/74/12/00/571741200.db2.gz MJYSRMFZUMPWBO-LURJTMIESA-N -1 0 197.194 0.018 10 0 ACAERM CC(C)N1CC[C@H]([C@H](C)C(=O)[O-])C1=O 214270849 571741213 /nfs/dbraw/zinc/74/12/13/571741213.db2.gz ODJOUPSVRFAWHW-JGVFFNPUSA-N -1 0 199.250 0.964 10 0 ACAERM CCN1C[C@@H]([C@@H](C)CC(=O)[O-])CC1=O 214274513 571741219 /nfs/dbraw/zinc/74/12/19/571741219.db2.gz NEECNUCKZWQWEC-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CC(=O)N(C)C1 214275016 571741226 /nfs/dbraw/zinc/74/12/26/571741226.db2.gz ZZXYAELBLPXONM-VXNVDRBHSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)N1C[C@H]([C@H](C)C(=O)[O-])CC1=O 214275327 571741240 /nfs/dbraw/zinc/74/12/40/571741240.db2.gz GPAUVDGIJSWVAV-JGVFFNPUSA-N -1 0 199.250 0.964 10 0 ACAERM COC[C@@H](C)n1ccc(C(=O)[O-])n1 70707460 571741297 /nfs/dbraw/zinc/74/12/97/571741297.db2.gz GNXVEKFDQVBOPB-ZCFIWIBFSA-N -1 0 184.195 0.789 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@H]1CCN(C)C1=O 214270088 571741323 /nfs/dbraw/zinc/74/13/23/571741323.db2.gz KRLVFWCKZKMNNK-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)N1C[C@@H]([C@@H](C)C(=O)[O-])CC1=O 214275268 571741261 /nfs/dbraw/zinc/74/12/61/571741261.db2.gz GPAUVDGIJSWVAV-SFYZADRCSA-N -1 0 199.250 0.964 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CC(=O)N(CC)C1 214274703 571741275 /nfs/dbraw/zinc/74/12/75/571741275.db2.gz GVENQFCGKKDQSU-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM O=C([O-])c1ccn(CCCCO)n1 70707213 571741392 /nfs/dbraw/zinc/74/13/92/571741392.db2.gz ZCESMRATRXOOMZ-UHFFFAOYSA-N -1 0 184.195 0.354 10 0 ACAERM CC(C)N1C[C@H]([C@@H](C)C(=O)[O-])CC1=O 214275209 571741418 /nfs/dbraw/zinc/74/14/18/571741418.db2.gz GPAUVDGIJSWVAV-HTQZYQBOSA-N -1 0 199.250 0.964 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@@H]1CCN(C)C1=O 214270034 571741420 /nfs/dbraw/zinc/74/14/20/571741420.db2.gz KRLVFWCKZKMNNK-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@@H]1CC(=O)N(C)C1 214273989 571741503 /nfs/dbraw/zinc/74/15/03/571741503.db2.gz ASDZQCPGWSIIEX-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCN(C)C(=O)C1 214271616 571741570 /nfs/dbraw/zinc/74/15/70/571741570.db2.gz VJUMBWDUDUWVJI-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM O=CN[C@H](CCC(F)(F)F)C(=O)[O-] 70913630 571741577 /nfs/dbraw/zinc/74/15/77/571741577.db2.gz GEHRLDSSXLYVJX-SCSAIBSYSA-N -1 0 199.128 0.528 10 0 ACAERM O=S([O-])OF 725438052 571741585 /nfs/dbraw/zinc/74/15/85/571741585.db2.gz VCRIZHNWNQVDFQ-UHFFFAOYSA-N -1 0 100.070 0.024 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CC(=O)N(CC)C1 214274819 571741614 /nfs/dbraw/zinc/74/16/14/571741614.db2.gz GVENQFCGKKDQSU-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CC(=O)N(C)C1 214275073 571741644 /nfs/dbraw/zinc/74/16/44/571741644.db2.gz ZZXYAELBLPXONM-CBAPKCEASA-N -1 0 199.250 0.822 10 0 ACAERM C[C@H](C(=O)[O-])n1ccnc1CO 687798936 571741648 /nfs/dbraw/zinc/74/16/48/571741648.db2.gz DQSJVDXDRIXLLU-RXMQYKEDSA-N -1 0 170.168 0.021 10 0 ACAERM C[C@H](O)CC[C@@H](O)CCC(=O)[O-] 13336204 571741659 /nfs/dbraw/zinc/74/16/59/571741659.db2.gz AWGJZHDUIWLGAQ-NKWVEPMBSA-N -1 0 176.212 0.373 10 0 ACAERM COCCCn1cc(C(=O)[O-])c(C)n1 70706370 571741663 /nfs/dbraw/zinc/74/16/63/571741663.db2.gz QFNZQFMADINMML-UHFFFAOYSA-N -1 0 198.222 0.926 10 0 ACAERM CC(=O)N1CC[C@H]1[C@@H](C(=O)[O-])C(C)C 214277254 571741674 /nfs/dbraw/zinc/74/16/74/571741674.db2.gz WMYNINJZKSOCGC-IUCAKERBSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CCN(C)C1=O 214270654 571741675 /nfs/dbraw/zinc/74/16/75/571741675.db2.gz RIYJWDCUSDIDCB-HTQZYQBOSA-N -1 0 199.250 0.822 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCCN(C)C1=O 214272317 571741677 /nfs/dbraw/zinc/74/16/77/571741677.db2.gz IRAPVQYPRIXYSO-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H](O)CC[C@H](O)CCC(=O)[O-] 13336201 571741762 /nfs/dbraw/zinc/74/17/62/571741762.db2.gz AWGJZHDUIWLGAQ-BQBZGAKWSA-N -1 0 176.212 0.373 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@H]1CCN(C)C1=O 214269825 571741765 /nfs/dbraw/zinc/74/17/65/571741765.db2.gz RYUQPAHPXNTKPP-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CCCN(C)C1=O 214272257 571741767 /nfs/dbraw/zinc/74/17/67/571741767.db2.gz IRAPVQYPRIXYSO-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@H](O)[C@@H]1C[C@H](CC(=O)[O-])CO1 13406294 571741797 /nfs/dbraw/zinc/74/17/97/571741797.db2.gz IIIMOTPQTTVUFX-CSMHCCOUSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])C(=O)N[C@H]1C[C@H]2CC[C@@H]1C2 70711322 571741799 /nfs/dbraw/zinc/74/17/99/571741799.db2.gz GNCALTWCUJCESK-XVMARJQXSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@H]1CC(=O)N(C)C1 214273850 571741801 /nfs/dbraw/zinc/74/18/01/571741801.db2.gz YQEQHBMYQYWZGA-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@H]1CCN(C)C1=O 214269887 571741830 /nfs/dbraw/zinc/74/18/30/571741830.db2.gz RYUQPAHPXNTKPP-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@H]1CC(=O)N(C)C1 214274095 571741841 /nfs/dbraw/zinc/74/18/41/571741841.db2.gz ASDZQCPGWSIIEX-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM CCCC[C@@H](CN(O)C=O)C(=O)[O-] 12502374 571741844 /nfs/dbraw/zinc/74/18/44/571741844.db2.gz NOSUUIPGNMAALM-ZETCQYMHSA-N -1 0 189.211 0.725 10 0 in-vivo ACAERM O=C([O-])CC(=O)N[C@H]1C[C@H]2CC[C@@H]1C2 70711338 571741850 /nfs/dbraw/zinc/74/18/50/571741850.db2.gz DKZLYEVJISBVIO-RNJXMRFFSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@@H]1CCN(C)C1=O 214269712 571741859 /nfs/dbraw/zinc/74/18/59/571741859.db2.gz RYUQPAHPXNTKPP-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CC(=O)N(C)C1 214274963 571741880 /nfs/dbraw/zinc/74/18/80/571741880.db2.gz ZZXYAELBLPXONM-APPZFPTMSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)N1CC[C@@H]([C@H](C)C(=O)[O-])C1=O 214270912 571741883 /nfs/dbraw/zinc/74/18/83/571741883.db2.gz ODJOUPSVRFAWHW-YUMQZZPRSA-N -1 0 199.250 0.964 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CCN(C)C(=O)C1 214271305 571741889 /nfs/dbraw/zinc/74/18/89/571741889.db2.gz YTLXACXJDWFRBX-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CCCC[C@H](CN(O)C=O)C(=O)[O-] 12502376 571741891 /nfs/dbraw/zinc/74/18/91/571741891.db2.gz NOSUUIPGNMAALM-SSDOTTSWSA-N -1 0 189.211 0.725 10 0 in-vivo ACAERM CC(=O)N1CC([C@H](C(=O)[O-])C(C)C)C1 214276930 571741898 /nfs/dbraw/zinc/74/18/98/571741898.db2.gz CQASDDZEYSRIEK-SECBINFHSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CCC(=O)N1C 214268997 571741916 /nfs/dbraw/zinc/74/19/16/571741916.db2.gz HQTBXCDJDOSDMU-IONNQARKSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CCN(C)C1=O 214270543 571742012 /nfs/dbraw/zinc/74/20/12/571742012.db2.gz RIYJWDCUSDIDCB-JGVFFNPUSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])[C@@H]1CCNC1=O 214270228 571742020 /nfs/dbraw/zinc/74/20/20/571742020.db2.gz PKZRMSHLTCHEPT-JGVFFNPUSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)N(C)C1 214273789 571742067 /nfs/dbraw/zinc/74/20/67/571742067.db2.gz YQEQHBMYQYWZGA-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)N1CC[C@H]([C@@H](C)C(=O)[O-])C1=O 214270739 571742074 /nfs/dbraw/zinc/74/20/74/571742074.db2.gz ODJOUPSVRFAWHW-HTQZYQBOSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CCC(=O)N1C 214268935 571742108 /nfs/dbraw/zinc/74/21/08/571742108.db2.gz HQTBXCDJDOSDMU-CBAPKCEASA-N -1 0 199.250 0.964 10 0 ACAERM O=C([O-])c1ccn(CCCCCO)n1 70707527 571742152 /nfs/dbraw/zinc/74/21/52/571742152.db2.gz QSXPYXBSEFDKPM-UHFFFAOYSA-N -1 0 198.222 0.744 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@@H]1CC(=O)N(C)C1 214274044 571742178 /nfs/dbraw/zinc/74/21/78/571742178.db2.gz ASDZQCPGWSIIEX-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM O=C([O-])c1ccnn1CCCCO 70707724 571742225 /nfs/dbraw/zinc/74/22/25/571742225.db2.gz INUBGABSKRQJEE-UHFFFAOYSA-N -1 0 184.195 0.354 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@H]1CC(=O)N(C)C1 214273904 571742237 /nfs/dbraw/zinc/74/22/37/571742237.db2.gz YQEQHBMYQYWZGA-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CCN(C(C)=O)C1 214276012 571742242 /nfs/dbraw/zinc/74/22/42/571742242.db2.gz PIOCBJPWXJLXCZ-BDAKNGLRSA-N -1 0 199.250 0.966 10 0 ACAERM Cc1c(C(=O)[O-])cnn1CCCCO 70706854 571742286 /nfs/dbraw/zinc/74/22/86/571742286.db2.gz FGMYNSMWUZKEDQ-UHFFFAOYSA-N -1 0 198.222 0.662 10 0 ACAERM C[C@@H](O)CC[C@@H](O)CCC(=O)[O-] 13336205 571742305 /nfs/dbraw/zinc/74/23/05/571742305.db2.gz AWGJZHDUIWLGAQ-RNFRBKRXSA-N -1 0 176.212 0.373 10 0 ACAERM CCN1C[C@H]([C@@H](C)CC(=O)[O-])CC1=O 214274466 571742314 /nfs/dbraw/zinc/74/23/14/571742314.db2.gz NEECNUCKZWQWEC-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@@H]1CC(=O)N(C)C1 214273729 571742348 /nfs/dbraw/zinc/74/23/48/571742348.db2.gz YQEQHBMYQYWZGA-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CC[C@@H]1[C@@H](C(=O)[O-])C(C)C 214277356 571742391 /nfs/dbraw/zinc/74/23/91/571742391.db2.gz WMYNINJZKSOCGC-BDAKNGLRSA-N -1 0 199.250 0.964 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@H]1CC(=O)N(C)C1 214274144 571742401 /nfs/dbraw/zinc/74/24/01/571742401.db2.gz ASDZQCPGWSIIEX-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CCN(C)C1=O 214270604 571742419 /nfs/dbraw/zinc/74/24/19/571742419.db2.gz RIYJWDCUSDIDCB-SFYZADRCSA-N -1 0 199.250 0.822 10 0 ACAERM C[C@@H](O)CC[C@H](O)CCC(=O)[O-] 13336202 571742426 /nfs/dbraw/zinc/74/24/26/571742426.db2.gz AWGJZHDUIWLGAQ-RQJHMYQMSA-N -1 0 176.212 0.373 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CCN(C)C(=O)C1 214271562 571742438 /nfs/dbraw/zinc/74/24/38/571742438.db2.gz VJUMBWDUDUWVJI-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])[C@H]1CNC(=O)C1 214274278 571742443 /nfs/dbraw/zinc/74/24/43/571742443.db2.gz ZVZWXPQRJDTBDE-SFYZADRCSA-N -1 0 199.250 0.869 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CCN(C(C)=O)C1 214276180 571742376 /nfs/dbraw/zinc/74/23/76/571742376.db2.gz PIOCBJPWXJLXCZ-DTWKUNHWSA-N -1 0 199.250 0.966 10 0 ACAERM O=S(=O)([O-])C[C@H]1CC[C@@H](O)C1 196072530 571742520 /nfs/dbraw/zinc/74/25/20/571742520.db2.gz VQODWEMICSUVMD-NTSWFWBYSA-N -1 0 180.225 0.035 10 0 ACAERM CC(=O)N1CC[C@@H]1[C@H](C(=O)[O-])C(C)C 214277410 571742526 /nfs/dbraw/zinc/74/25/26/571742526.db2.gz WMYNINJZKSOCGC-RKDXNWHRSA-N -1 0 199.250 0.964 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CC(=O)N(CC)C1 214274871 571742528 /nfs/dbraw/zinc/74/25/28/571742528.db2.gz GVENQFCGKKDQSU-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CC(=O)N(C)C1 214275132 571742539 /nfs/dbraw/zinc/74/25/39/571742539.db2.gz ZZXYAELBLPXONM-IONNQARKSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])[C@@H]1CNC(=O)C1 214274330 571742550 /nfs/dbraw/zinc/74/25/50/571742550.db2.gz ZVZWXPQRJDTBDE-JGVFFNPUSA-N -1 0 199.250 0.869 10 0 ACAERM CCOCCn1ncc(C(=O)[O-])c1C 70706846 571742557 /nfs/dbraw/zinc/74/25/57/571742557.db2.gz LDEDMKMCVUHKHL-UHFFFAOYSA-N -1 0 198.222 0.926 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CC(=O)N(CC)C1 214274759 571742564 /nfs/dbraw/zinc/74/25/64/571742564.db2.gz GVENQFCGKKDQSU-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCN(C(C)=O)C1 214276125 571742589 /nfs/dbraw/zinc/74/25/89/571742589.db2.gz PIOCBJPWXJLXCZ-IUCAKERBSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CC[C@@H]([C@@H](C)CC(=O)[O-])C1 214278340 571742598 /nfs/dbraw/zinc/74/25/98/571742598.db2.gz SZSBHDGGIHELOF-IONNQARKSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCN(C)C(=O)C1 214271357 571742623 /nfs/dbraw/zinc/74/26/23/571742623.db2.gz YTLXACXJDWFRBX-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM COCCCn1ccc(C(=O)[O-])n1 70707288 571742638 /nfs/dbraw/zinc/74/26/38/571742638.db2.gz RNHAYOKELSRRJQ-UHFFFAOYSA-N -1 0 184.195 0.618 10 0 ACAERM CC(C)(C)OC[C@@](C)(O)C(=O)[O-] 70713145 571745077 /nfs/dbraw/zinc/74/50/77/571745077.db2.gz PFMVBOYCBIGJBN-MRVPVSSYSA-N -1 0 176.212 0.637 10 0 ACAERM CC[C@H](C(N)=O)n1ccc(C(=O)[O-])n1 70707539 571742664 /nfs/dbraw/zinc/74/26/64/571742664.db2.gz MJYSRMFZUMPWBO-ZCFIWIBFSA-N -1 0 197.194 0.018 10 0 ACAERM Cc1nn(CCCO)cc1C(=O)[O-] 70706390 571742695 /nfs/dbraw/zinc/74/26/95/571742695.db2.gz MCMFQZGMBNXTSY-UHFFFAOYSA-N -1 0 184.195 0.272 10 0 ACAERM Cc1nn(CCCCO)cc1C(=O)[O-] 70706463 571742705 /nfs/dbraw/zinc/74/27/05/571742705.db2.gz IMRKNYQSJVQSKX-UHFFFAOYSA-N -1 0 198.222 0.662 10 0 ACAERM CCOCCn1ccc(C(=O)[O-])n1 70707206 571742793 /nfs/dbraw/zinc/74/27/93/571742793.db2.gz XZOFTYPHLVNEDS-UHFFFAOYSA-N -1 0 184.195 0.618 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@@H]1CCN(C)C1=O 214269981 571742798 /nfs/dbraw/zinc/74/27/98/571742798.db2.gz KRLVFWCKZKMNNK-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])[C@@H]1CNC(=O)C1 214274386 571742819 /nfs/dbraw/zinc/74/28/19/571742819.db2.gz ZVZWXPQRJDTBDE-YUMQZZPRSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@](O)(COc1cccnc1)C(=O)[O-] 70713270 571744994 /nfs/dbraw/zinc/74/49/94/571744994.db2.gz POGCRGKPAXDGPI-SECBINFHSA-N -1 0 197.190 0.296 10 0 ACAERM CO[C@H](C)[C@@](O)(C(=O)[O-])C(C)C 13329068 571742859 /nfs/dbraw/zinc/74/28/59/571742859.db2.gz ZRQIPAUWGAYLLW-HTRCEHHLSA-N -1 0 176.212 0.493 10 0 ACAERM COCCCn1ncc(C(=O)[O-])c1C 70706735 571742869 /nfs/dbraw/zinc/74/28/69/571742869.db2.gz VTXGCFOMPZNNBB-UHFFFAOYSA-N -1 0 198.222 0.926 10 0 ACAERM CC(=O)N1CC[C@H]1[C@H](C(=O)[O-])C(C)C 214277303 571742912 /nfs/dbraw/zinc/74/29/12/571742912.db2.gz WMYNINJZKSOCGC-DTWKUNHWSA-N -1 0 199.250 0.964 10 0 ACAERM COCCCn1nccc1C(=O)[O-] 70707746 571742840 /nfs/dbraw/zinc/74/28/40/571742840.db2.gz YORKLPLKWMGGGN-UHFFFAOYSA-N -1 0 184.195 0.618 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CCN(C)C1=O 214270483 571742998 /nfs/dbraw/zinc/74/29/98/571742998.db2.gz RIYJWDCUSDIDCB-YUMQZZPRSA-N -1 0 199.250 0.822 10 0 ACAERM CO[C@@H](C)[C@@](O)(C(=O)[O-])C(C)C 13329070 571743013 /nfs/dbraw/zinc/74/30/13/571743013.db2.gz ZRQIPAUWGAYLLW-POYBYMJQSA-N -1 0 176.212 0.493 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CCCN(C)C1=O 214272378 571743025 /nfs/dbraw/zinc/74/30/25/571743025.db2.gz IRAPVQYPRIXYSO-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])[C@H]1CCNC1=O 214270347 571743029 /nfs/dbraw/zinc/74/30/29/571743029.db2.gz PKZRMSHLTCHEPT-HTQZYQBOSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)N1CC[C@@H]([C@@H](C)C(=O)[O-])C1=O 214270795 571743087 /nfs/dbraw/zinc/74/30/87/571743087.db2.gz ODJOUPSVRFAWHW-SFYZADRCSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])[C@@H]1CCNC1=O 214270289 571743111 /nfs/dbraw/zinc/74/31/11/571743111.db2.gz PKZRMSHLTCHEPT-YUMQZZPRSA-N -1 0 199.250 0.869 10 0 ACAERM O=C([O-])c1ccnn1CCCCCO 70707829 571743131 /nfs/dbraw/zinc/74/31/31/571743131.db2.gz GIWYPCSOUPRWHE-UHFFFAOYSA-N -1 0 198.222 0.744 10 0 ACAERM O=S(=O)([O-])C[C@H]1CC[C@H](O)C1 196072519 571743239 /nfs/dbraw/zinc/74/32/39/571743239.db2.gz VQODWEMICSUVMD-WDSKDSINSA-N -1 0 180.225 0.035 10 0 ACAERM C[C@@H](C(=O)[O-])n1ccnc1CO 687798937 571743283 /nfs/dbraw/zinc/74/32/83/571743283.db2.gz DQSJVDXDRIXLLU-YFKPBYRVSA-N -1 0 170.168 0.021 10 0 ACAERM O=CN[C@@H](CCC(F)(F)F)C(=O)[O-] 70913626 571743442 /nfs/dbraw/zinc/74/34/42/571743442.db2.gz GEHRLDSSXLYVJX-BYPYZUCNSA-N -1 0 199.128 0.528 10 0 ACAERM C[C@H](CCC(=O)[O-])C[C@H]([NH3+])C(=O)[O-] 13355030 571743519 /nfs/dbraw/zinc/74/35/19/571743519.db2.gz ZTLDTRZYHPXXPS-RITPCOANSA-N -1 0 189.211 0.289 10 0 ACAERM CCOCCn1cc(C(=O)[O-])c(C)n1 70706461 571743592 /nfs/dbraw/zinc/74/35/92/571743592.db2.gz CKIYANJFTQTFKO-UHFFFAOYSA-N -1 0 198.222 0.926 10 0 ACAERM CC(=O)N1CC[C@H]([C@@H](C)CC(=O)[O-])C1 214278457 571743607 /nfs/dbraw/zinc/74/36/07/571743607.db2.gz SZSBHDGGIHELOF-CBAPKCEASA-N -1 0 199.250 0.966 10 0 ACAERM C[C@@H](CCC(=O)[O-])C[C@@H]([NH3+])C(=O)[O-] 13355034 571743696 /nfs/dbraw/zinc/74/36/96/571743696.db2.gz ZTLDTRZYHPXXPS-NTSWFWBYSA-N -1 0 189.211 0.289 10 0 ACAERM CC(=O)N1CC[C@H]([C@H](C)CC(=O)[O-])C1 214278513 571743705 /nfs/dbraw/zinc/74/37/05/571743705.db2.gz SZSBHDGGIHELOF-APPZFPTMSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CC[C@@H]([C@H](C)CC(=O)[O-])C1 214278396 571743718 /nfs/dbraw/zinc/74/37/18/571743718.db2.gz SZSBHDGGIHELOF-VXNVDRBHSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H](CCC(=O)[O-])C[C@@H]([NH3+])C(=O)[O-] 13355038 571743777 /nfs/dbraw/zinc/74/37/77/571743777.db2.gz ZTLDTRZYHPXXPS-PHDIDXHHSA-N -1 0 189.211 0.289 10 0 ACAERM C[C@@H](CCC(=O)[O-])C[C@H]([NH3+])C(=O)[O-] 13355026 571743797 /nfs/dbraw/zinc/74/37/97/571743797.db2.gz ZTLDTRZYHPXXPS-WDSKDSINSA-N -1 0 189.211 0.289 10 0 ACAERM CCCOC[C@@](C)(O)C(=O)[O-] 70713217 571743974 /nfs/dbraw/zinc/74/39/74/571743974.db2.gz KNJNXJKHLVWYPN-SSDOTTSWSA-N -1 0 162.185 0.249 10 0 ACAERM CC(C)CCOC[C@](C)(O)C(=O)[O-] 70713076 571744001 /nfs/dbraw/zinc/74/40/01/571744001.db2.gz ABIUQLBYSZLLAM-VIFPVBQESA-N -1 0 190.239 0.885 10 0 ACAERM O=C([O-])Cc1cc2c(o1)COCC2 214292999 571744028 /nfs/dbraw/zinc/74/40/28/571744028.db2.gz LYYKQZNLWJDYCV-UHFFFAOYSA-N -1 0 182.175 0.979 10 0 ACAERM COc1cnc(CCC(=O)[O-])nc1 214293447 571744058 /nfs/dbraw/zinc/74/40/58/571744058.db2.gz VOYANIKQKZUYED-UHFFFAOYSA-N -1 0 182.179 0.502 10 0 ACAERM C[C@@](O)(COc1ccccc1)C(=O)[O-] 70712998 571744346 /nfs/dbraw/zinc/74/43/46/571744346.db2.gz FNBJZFRWBKJXHY-SNVBAGLBSA-N -1 0 196.202 0.901 10 0 ACAERM CC(C)(C)OC[C@](C)(O)C(=O)[O-] 70713144 571744362 /nfs/dbraw/zinc/74/43/62/571744362.db2.gz PFMVBOYCBIGJBN-QMMMGPOBSA-N -1 0 176.212 0.637 10 0 ACAERM C[C@@](O)(COC1CCCC1)C(=O)[O-] 70713048 571744368 /nfs/dbraw/zinc/74/43/68/571744368.db2.gz AWGXKENCYPNVPF-SECBINFHSA-N -1 0 188.223 0.781 10 0 ACAERM O=C([O-])c1conc1C(=O)NC1CC1 204992804 571748186 /nfs/dbraw/zinc/74/81/86/571748186.db2.gz GXWPSZUGSCXQTH-UHFFFAOYSA-N -1 0 196.162 0.265 10 0 ACAERM C[C@](O)(COc1cccnc1)C(=O)[O-] 70713271 571744517 /nfs/dbraw/zinc/74/45/17/571744517.db2.gz POGCRGKPAXDGPI-VIFPVBQESA-N -1 0 197.190 0.296 10 0 ACAERM C[C@H]([NH3+])[P@@](=O)([O-])CCC(=O)[O-] 25109081 571744533 /nfs/dbraw/zinc/74/45/33/571744533.db2.gz CXDZNCNRYCJVBG-SCSAIBSYSA-N -1 0 181.128 0.036 10 0 ACAERM C[C@](O)(COC1CCCC1)C(=O)[O-] 70713049 571744856 /nfs/dbraw/zinc/74/48/56/571744856.db2.gz AWGXKENCYPNVPF-VIFPVBQESA-N -1 0 188.223 0.781 10 0 ACAERM CC(C)COC[C@@](C)(O)C(=O)[O-] 70713089 571744950 /nfs/dbraw/zinc/74/49/50/571744950.db2.gz YXGFHJKICAJNDO-MRVPVSSYSA-N -1 0 176.212 0.495 10 0 ACAERM O=C([O-])CC(=O)N(CC1CC1)C1CC1 70737030 571744969 /nfs/dbraw/zinc/74/49/69/571744969.db2.gz SXBQOAGYNHODOO-UHFFFAOYSA-N -1 0 197.234 0.862 10 0 ACAERM CC(C)[C@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 214294009 571745108 /nfs/dbraw/zinc/74/51/08/571745108.db2.gz KPRDXJJAACANAI-NTSWFWBYSA-N -1 0 189.211 0.145 10 0 ACAERM C/C=C/COC[C@@](C)(O)C(=O)[O-] 70713279 571745117 /nfs/dbraw/zinc/74/51/17/571745117.db2.gz LVCIULXLHXUREE-MPJRPATESA-N -1 0 174.196 0.415 10 0 ACAERM O=C([O-])C(=O)N(CC1CC1)C1CC1 70736838 571745125 /nfs/dbraw/zinc/74/51/25/571745125.db2.gz ZYKHOJIUZKCNPO-UHFFFAOYSA-N -1 0 183.207 0.472 10 0 ACAERM Cc1ncccc1[C@H](O)C(=O)[O-] 140858304 571745152 /nfs/dbraw/zinc/74/51/52/571745152.db2.gz GJFYDGUYHNXKJR-ZETCQYMHSA-N -1 0 167.164 0.508 10 0 ACAERM CCc1nccn1C[C@@](C)(O)C(=O)[O-] 70713867 571745613 /nfs/dbraw/zinc/74/56/13/571745613.db2.gz AWAJFRAAOLQHMR-SECBINFHSA-N -1 0 198.222 0.281 10 0 ACAERM CC(C)COC[C@](C)(O)C(=O)[O-] 70713088 571745373 /nfs/dbraw/zinc/74/53/73/571745373.db2.gz YXGFHJKICAJNDO-QMMMGPOBSA-N -1 0 176.212 0.495 10 0 ACAERM CCCOC[C@](C)(O)C(=O)[O-] 70713216 571745376 /nfs/dbraw/zinc/74/53/76/571745376.db2.gz KNJNXJKHLVWYPN-ZETCQYMHSA-N -1 0 162.185 0.249 10 0 ACAERM C/C=C/COC[C@](C)(O)C(=O)[O-] 70713278 571745418 /nfs/dbraw/zinc/74/54/18/571745418.db2.gz LVCIULXLHXUREE-RTMURIBGSA-N -1 0 174.196 0.415 10 0 ACAERM O=C([O-])C(=O)CCc1ccc(O)cc1 13540427 571745554 /nfs/dbraw/zinc/74/55/54/571745554.db2.gz OZEGCCCPLQVTEE-UHFFFAOYSA-N -1 0 194.186 0.979 10 0 ACAERM CCCCOC[C@](C)(O)C(=O)[O-] 70713220 571745654 /nfs/dbraw/zinc/74/56/54/571745654.db2.gz PETVVYQCHGATOB-QMMMGPOBSA-N -1 0 176.212 0.639 10 0 ACAERM C[C@](O)(COCC1CC1)C(=O)[O-] 70713127 571745840 /nfs/dbraw/zinc/74/58/40/571745840.db2.gz QWIWGTUVYKIBIG-QMMMGPOBSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@@](O)(COCC1CC1)C(=O)[O-] 70713126 571746010 /nfs/dbraw/zinc/74/60/10/571746010.db2.gz QWIWGTUVYKIBIG-MRVPVSSYSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@](O)(COc1ccccc1)C(=O)[O-] 70712999 571746064 /nfs/dbraw/zinc/74/60/64/571746064.db2.gz FNBJZFRWBKJXHY-JTQLQIEISA-N -1 0 196.202 0.901 10 0 ACAERM CCCCOC[C@@](C)(O)C(=O)[O-] 70713221 571746117 /nfs/dbraw/zinc/74/61/17/571746117.db2.gz PETVVYQCHGATOB-MRVPVSSYSA-N -1 0 176.212 0.639 10 0 ACAERM COCCSC[C@@](C)(O)C(=O)[O-] 70713464 571746124 /nfs/dbraw/zinc/74/61/24/571746124.db2.gz MMRFGKJZFUUEHF-SSDOTTSWSA-N -1 0 194.252 0.202 10 0 ACAERM COc1cnc([C@@H](C)C(=O)[O-])nc1 214293226 571746345 /nfs/dbraw/zinc/74/63/45/571746345.db2.gz KNYFFCDYESSDTC-RXMQYKEDSA-N -1 0 182.179 0.673 10 0 ACAERM C[C@](O)(COC1CCC1)C(=O)[O-] 70713275 571746364 /nfs/dbraw/zinc/74/63/64/571746364.db2.gz ALOZEZVFIKNFEU-QMMMGPOBSA-N -1 0 174.196 0.391 10 0 ACAERM COc1cnc([C@H](C)C(=O)[O-])nc1 214293170 571746459 /nfs/dbraw/zinc/74/64/59/571746459.db2.gz KNYFFCDYESSDTC-YFKPBYRVSA-N -1 0 182.179 0.673 10 0 ACAERM CCc1nccn1C[C@](C)(O)C(=O)[O-] 70713866 571746473 /nfs/dbraw/zinc/74/64/73/571746473.db2.gz AWAJFRAAOLQHMR-VIFPVBQESA-N -1 0 198.222 0.281 10 0 ACAERM CC(C)CCOC[C@@](C)(O)C(=O)[O-] 70713077 571746498 /nfs/dbraw/zinc/74/64/98/571746498.db2.gz ABIUQLBYSZLLAM-SECBINFHSA-N -1 0 190.239 0.885 10 0 ACAERM COCCSC[C@](C)(O)C(=O)[O-] 70713465 571746502 /nfs/dbraw/zinc/74/65/02/571746502.db2.gz MMRFGKJZFUUEHF-ZETCQYMHSA-N -1 0 194.252 0.202 10 0 ACAERM C[C@@](O)(COC1CCC1)C(=O)[O-] 70713274 571746555 /nfs/dbraw/zinc/74/65/55/571746555.db2.gz ALOZEZVFIKNFEU-MRVPVSSYSA-N -1 0 174.196 0.391 10 0 ACAERM CC(C)(C)OC(=O)[C@@H](O)CC(=O)[O-] 13551310 571746649 /nfs/dbraw/zinc/74/66/49/571746649.db2.gz YKFDZMSGGDGCTQ-YFKPBYRVSA-N -1 0 190.195 0.164 10 0 ACAERM CC(C)[C@@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 214293959 571746715 /nfs/dbraw/zinc/74/67/15/571746715.db2.gz KPRDXJJAACANAI-PHDIDXHHSA-N -1 0 189.211 0.145 10 0 ACAERM CCn1cc([C@@H](C)CC(=O)[O-])nn1 214329720 571748195 /nfs/dbraw/zinc/74/81/95/571748195.db2.gz PEHNZOUZVRVPHT-LURJTMIESA-N -1 0 183.211 0.876 10 0 ACAERM CC[C@@H](C)[C@@](C)(O)S(=O)(=O)[O-] 233852852 571747154 /nfs/dbraw/zinc/74/71/54/571747154.db2.gz OHDHZXSLAMZZFZ-RITPCOANSA-N -1 0 182.241 0.629 10 0 ACAERM CCc1n[nH]nc1[C@H](C)CC(=O)[O-] 214329641 571747337 /nfs/dbraw/zinc/74/73/37/571747337.db2.gz IZZSJKRXTVSRRZ-RXMQYKEDSA-N -1 0 183.211 0.945 10 0 ACAERM CC[C@H](CC(=O)C(=O)[O-])OC 141003242 571747356 /nfs/dbraw/zinc/74/73/56/571747356.db2.gz QAUAGNZTXAQAOS-RXMQYKEDSA-N -1 0 160.169 0.455 10 0 ACAERM CCn1cc(C[C@H](C)C(=O)[O-])nn1 214329501 571747399 /nfs/dbraw/zinc/74/73/99/571747399.db2.gz NOVWPYYRDMTGTJ-LURJTMIESA-N -1 0 183.211 0.561 10 0 ACAERM CCn1cc(C[C@@H](C)C(=O)[O-])nn1 214329444 571747417 /nfs/dbraw/zinc/74/74/17/571747417.db2.gz NOVWPYYRDMTGTJ-ZCFIWIBFSA-N -1 0 183.211 0.561 10 0 ACAERM CCc1nn[nH]c1[C@H](CC)C(=O)[O-] 214329909 571747592 /nfs/dbraw/zinc/74/75/92/571747592.db2.gz NKBFAXVVLDEXIX-YFKPBYRVSA-N -1 0 183.211 0.945 10 0 ACAERM CC(C)(C(=O)[O-])N1C[C@@H]2C[C@@H]2C1=O 214328443 571747639 /nfs/dbraw/zinc/74/76/39/571747639.db2.gz ONHUNZIJXDLHML-WDSKDSINSA-N -1 0 183.207 0.328 10 0 ACAERM CC(C)(C(=O)[O-])N1C(=O)C2CC1C2 214328362 571747812 /nfs/dbraw/zinc/74/78/12/571747812.db2.gz XOCWTCPNYHDCGK-UHFFFAOYSA-N -1 0 183.207 0.470 10 0 ACAERM CC(C)(C(=O)[O-])N1C[C@H]2C[C@H]2C1=O 214328619 571748002 /nfs/dbraw/zinc/74/80/02/571748002.db2.gz ONHUNZIJXDLHML-PHDIDXHHSA-N -1 0 183.207 0.328 10 0 ACAERM CCc1n[nH]nc1C[C@H](C)C(=O)[O-] 214329368 571748240 /nfs/dbraw/zinc/74/82/40/571748240.db2.gz ZZXIWUCADDLSDE-YFKPBYRVSA-N -1 0 183.211 0.630 10 0 ACAERM CC(C)c1nn[nH]c1CCC(=O)[O-] 214331418 571748438 /nfs/dbraw/zinc/74/84/38/571748438.db2.gz FNQPNJIWWKTKRQ-UHFFFAOYSA-N -1 0 183.211 0.945 10 0 ACAERM CCn1cc([C@H](C)CC(=O)[O-])nn1 214329780 571748631 /nfs/dbraw/zinc/74/86/31/571748631.db2.gz PEHNZOUZVRVPHT-ZCFIWIBFSA-N -1 0 183.211 0.876 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cn(CC)nn1 214330055 571748644 /nfs/dbraw/zinc/74/86/44/571748644.db2.gz RFJXINUSPTURFJ-ZCFIWIBFSA-N -1 0 183.211 0.876 10 0 ACAERM Cc1cc(C(=O)[O-])c(O)c(N)c1O 214322608 571748763 /nfs/dbraw/zinc/74/87/63/571748763.db2.gz IXVPLWCBAUSBMO-UHFFFAOYSA-N -1 0 183.163 0.687 10 0 ACAERM CCc1nn[nH]c1[C@@H](CC)C(=O)[O-] 214329857 571748833 /nfs/dbraw/zinc/74/88/33/571748833.db2.gz NKBFAXVVLDEXIX-RXMQYKEDSA-N -1 0 183.211 0.945 10 0 ACAERM CCn1nnc([C@@H](C)C(=O)[O-])c1C 214330272 571748875 /nfs/dbraw/zinc/74/88/75/571748875.db2.gz YBRUZNBNZZBNLN-RXMQYKEDSA-N -1 0 183.211 0.795 10 0 ACAERM C[C@H](CN1C(=O)C2CC1C2)C(=O)[O-] 214328283 571749056 /nfs/dbraw/zinc/74/90/56/571749056.db2.gz AWJCIJMKCLHADG-GRQBKTHUSA-N -1 0 183.207 0.328 10 0 ACAERM CC[C@H](C(=O)[O-])c1cn(CC)nn1 214330004 571749090 /nfs/dbraw/zinc/74/90/90/571749090.db2.gz RFJXINUSPTURFJ-LURJTMIESA-N -1 0 183.211 0.876 10 0 ACAERM CCc1n[nH]nc1[C@@H](C)CC(=O)[O-] 214329586 571749429 /nfs/dbraw/zinc/74/94/29/571749429.db2.gz IZZSJKRXTVSRRZ-YFKPBYRVSA-N -1 0 183.211 0.945 10 0 ACAERM CCn1nnc([C@H](C)C(=O)[O-])c1C 214330329 571749673 /nfs/dbraw/zinc/74/96/73/571749673.db2.gz YBRUZNBNZZBNLN-YFKPBYRVSA-N -1 0 183.211 0.795 10 0 ACAERM C[C@@H](CN1C(=O)C2CC1C2)C(=O)[O-] 214328228 571749703 /nfs/dbraw/zinc/74/97/03/571749703.db2.gz AWJCIJMKCLHADG-VTSJMVTISA-N -1 0 183.207 0.328 10 0 ACAERM OCCCc1n[n-]c(=S)o1 214368526 571750994 /nfs/dbraw/zinc/75/09/94/571750994.db2.gz YJCQDMDHLYJAMW-UHFFFAOYSA-N -1 0 160.198 0.657 10 0 ACAERM CCCn1nnc([C@@H](C)C(=O)[O-])n1 214371810 571751001 /nfs/dbraw/zinc/75/10/01/571751001.db2.gz NMARZXYXJJBTJC-RXMQYKEDSA-N -1 0 184.199 0.271 10 0 ACAERM O=C([O-])[C@H]1CN(C2CCC2)C(=O)O1 214399127 571751089 /nfs/dbraw/zinc/75/10/89/571751089.db2.gz RXJCLQAAYPYROF-ZCFIWIBFSA-N -1 0 185.179 0.444 10 0 ACAERM CCCn1nnc([C@H](C)C(=O)[O-])n1 214371868 571751101 /nfs/dbraw/zinc/75/11/01/571751101.db2.gz NMARZXYXJJBTJC-YFKPBYRVSA-N -1 0 184.199 0.271 10 0 ACAERM O=c1[n-]n(C2CCCCC2)c(=O)[nH]1 25490791 571751033 /nfs/dbraw/zinc/75/10/33/571751033.db2.gz FTVHZRFUYQZCDZ-UHFFFAOYSA-N -1 0 183.211 0.370 10 0 ACAERM CC[C@@H](C(=O)[O-])c1nnn(CC)n1 214371728 571751271 /nfs/dbraw/zinc/75/12/71/571751271.db2.gz QIXUFRPCOJBFIU-RXMQYKEDSA-N -1 0 184.199 0.271 10 0 ACAERM O=C([O-])[C@@H]1CN(C2CCC2)C(=O)O1 214399179 571751304 /nfs/dbraw/zinc/75/13/04/571751304.db2.gz RXJCLQAAYPYROF-LURJTMIESA-N -1 0 185.179 0.444 10 0 ACAERM C[C@H](C(=O)[O-])N1CCCN(C)C1=O 214445524 571751472 /nfs/dbraw/zinc/75/14/72/571751472.db2.gz JPHCCIQVWDMLJE-ZCFIWIBFSA-N -1 0 186.211 0.217 10 0 ACAERM O=S(=O)([O-])CCCn1ccnc1 38350610 571754000 /nfs/dbraw/zinc/75/40/00/571754000.db2.gz PDMQZFQHDGEACR-UHFFFAOYSA-N -1 0 190.224 0.161 10 0 ACAERM CCn1nnc([C@H](C)CC(=O)[O-])n1 214371589 571752089 /nfs/dbraw/zinc/75/20/89/571752089.db2.gz NFTSXGPZEOPXOR-RXMQYKEDSA-N -1 0 184.199 0.271 10 0 ACAERM O=C([O-])[C@@H]1COC(=O)N1C1CCC1 214399259 571752214 /nfs/dbraw/zinc/75/22/14/571752214.db2.gz PILAAOAATVIJHQ-LURJTMIESA-N -1 0 185.179 0.444 10 0 ACAERM CCn1nnc([C@@H](C)CC(=O)[O-])n1 214371535 571752278 /nfs/dbraw/zinc/75/22/78/571752278.db2.gz NFTSXGPZEOPXOR-YFKPBYRVSA-N -1 0 184.199 0.271 10 0 ACAERM CO[C@H](CN/C=C/C(=O)[O-])C1CC1 393426846 571752734 /nfs/dbraw/zinc/75/27/34/571752734.db2.gz GORDZRLVBUUBIW-WTSVBCDHSA-N -1 0 185.223 0.599 10 0 ACAERM CN(C)NC(=S)[S-] 1082405 571752821 /nfs/dbraw/zinc/75/28/21/571752821.db2.gz CTLUAFMRPLCLBT-UHFFFAOYSA-N -1 0 136.245 0.267 10 0 ACAERM Cn1c(CF)cnc1CCC(=O)[O-] 214441087 571754581 /nfs/dbraw/zinc/75/45/81/571754581.db2.gz ZGPAYPYCOASVGG-UHFFFAOYSA-N -1 0 186.186 0.907 10 0 ACAERM O=C([O-])[C@H]1COC(=O)N1C1CCC1 214399315 571753288 /nfs/dbraw/zinc/75/32/88/571753288.db2.gz PILAAOAATVIJHQ-ZCFIWIBFSA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])C(=S)CS 141437521 571753334 /nfs/dbraw/zinc/75/33/34/571753334.db2.gz WCVXZAYTJKZYNN-OWOJBTEDSA-N -1 0 136.197 0.772 10 0 ACAERM CO[C@@H](CN/C=C/C(=O)[O-])C1CC1 393426848 571753591 /nfs/dbraw/zinc/75/35/91/571753591.db2.gz GORDZRLVBUUBIW-ZJELKQJVSA-N -1 0 185.223 0.599 10 0 ACAERM Cn1[n-]c(-c2ccccc2)c(N)c1=O 141234759 571753683 /nfs/dbraw/zinc/75/36/83/571753683.db2.gz YBRCTPDVLSUQHC-UHFFFAOYSA-N -1 0 189.218 0.963 10 0 ACAERM Cn1c(CCC(=O)[O-])cnc1CF 214441575 571753707 /nfs/dbraw/zinc/75/37/07/571753707.db2.gz QPIHVKLBXIXOBQ-UHFFFAOYSA-N -1 0 186.186 0.907 10 0 ACAERM O=COCc1cccc(O)c1C=O 14455095 571753769 /nfs/dbraw/zinc/75/37/69/571753769.db2.gz ZQLOGGFKEUYKJR-UHFFFAOYSA-N -1 0 180.159 0.878 10 0 ACAERM Cc1c([O-])c(=O)[nH]c2ncccc12 138847804 571753932 /nfs/dbraw/zinc/75/39/32/571753932.db2.gz RFSIJKAMMFJDED-UHFFFAOYSA-N -1 0 176.175 0.937 10 0 ACAERM O=c1[nH]c2oc(F)cc2cc1[O-] 138857193 571754021 /nfs/dbraw/zinc/75/40/21/571754021.db2.gz SKHMUNBWLRCSCU-UHFFFAOYSA-N -1 0 169.111 0.966 10 0 ACAERM O=c1[nH]c2scnc2cc1[O-] 138857041 571754054 /nfs/dbraw/zinc/75/40/54/571754054.db2.gz IDVLFPWFAFWAJF-UHFFFAOYSA-N -1 0 168.177 0.690 10 0 ACAERM CSCCC(=NNO)C(=O)[O-] 214421174 571754133 /nfs/dbraw/zinc/75/41/33/571754133.db2.gz PHUYMDPLEJFXSJ-SCSAIBSYSA-N -1 0 178.213 0.464 10 0 ACAERM O=c1[nH]c2ncoc2cc1[O-] 138853076 571754169 /nfs/dbraw/zinc/75/41/69/571754169.db2.gz IPQAXKARFJYHIJ-UHFFFAOYSA-N -1 0 152.109 0.222 10 0 ACAERM Cc1cc(/C=C\C(=O)[O-])nn1C 141352491 571754223 /nfs/dbraw/zinc/75/42/23/571754223.db2.gz XMPSEZCXHKJDBF-ARJAWSKDSA-N -1 0 166.180 0.826 10 0 ACAERM COC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)[O-] 25721358 571754308 /nfs/dbraw/zinc/75/43/08/571754308.db2.gz JYZKYCYHXBQTCY-OSMVPFSASA-N -1 0 196.202 0.682 10 0 ACAERM CC[C@H](O)C1(C(=O)[O-])CC1 113235347 571754431 /nfs/dbraw/zinc/75/44/31/571754431.db2.gz SMJBKRBHYQQRQH-YFKPBYRVSA-N -1 0 144.170 0.622 10 0 ACAERM CC(C)C[C@](O)(C(=O)[O-])[C@@H](C)O 14455034 571754472 /nfs/dbraw/zinc/75/44/72/571754472.db2.gz PMKMKKQUJDGCNG-HTRCEHHLSA-N -1 0 176.212 0.229 10 0 ACAERM C[C@@H](O)c1cncc(C(=O)[O-])c1 14451362 571754479 /nfs/dbraw/zinc/75/44/79/571754479.db2.gz UBXWGUIKBUCQBG-RXMQYKEDSA-N -1 0 167.164 0.833 10 0 ACAERM O=c1[nH]c2c(F)cncc2cc1[O-] 138861686 571754483 /nfs/dbraw/zinc/75/44/83/571754483.db2.gz ALZBOHSFWHGDRC-UHFFFAOYSA-N -1 0 180.138 0.768 10 0 ACAERM CS[C@@H]1C[C@@H]1C(=O)[O-] 214403501 571754505 /nfs/dbraw/zinc/75/45/05/571754505.db2.gz RTEBTDTXFFELRL-IUYQGCFVSA-N -1 0 132.184 0.823 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)NCC1CC1 70800964 571755500 /nfs/dbraw/zinc/75/55/00/571755500.db2.gz ADZVCGFKNJALCO-SREVYHEPSA-N -1 0 197.234 0.934 10 0 ACAERM C[C@H](O)c1cncc(C(=O)[O-])c1 14451364 571754801 /nfs/dbraw/zinc/75/48/01/571754801.db2.gz UBXWGUIKBUCQBG-YFKPBYRVSA-N -1 0 167.164 0.833 10 0 ACAERM O=C1OCC[C@H]2C=CC[C@@H](C(=O)[O-])[C@@H]12 138847908 571754870 /nfs/dbraw/zinc/75/48/70/571754870.db2.gz WZEOJUJSIQOPDY-PRJMDXOYSA-N -1 0 196.202 0.826 10 0 ACAERM O=Cc1c(O)cccc1CO 14455094 571754927 /nfs/dbraw/zinc/75/49/27/571754927.db2.gz GXBUCELRWXTKAP-UHFFFAOYSA-N -1 0 152.149 0.697 10 0 ACAERM CCN1CCN([C@H](C)C(=O)[O-])C1=O 214445602 571755113 /nfs/dbraw/zinc/75/51/13/571755113.db2.gz PFINSAOERPXYRQ-ZCFIWIBFSA-N -1 0 186.211 0.217 10 0 ACAERM C[C@]([NH3+])(CC[P@@](C)(=O)[O-])C(=O)[O-] 38293064 571755156 /nfs/dbraw/zinc/75/51/56/571755156.db2.gz BGDOUYCSLAVFRE-LURJTMIESA-N -1 0 195.155 0.079 10 0 in-vitro,metabolite ACAERM O=c1[nH]c2cc(F)oc2cc1[O-] 138857333 571755235 /nfs/dbraw/zinc/75/52/35/571755235.db2.gz MXOMMPYWLKKPBY-UHFFFAOYSA-N -1 0 169.111 0.966 10 0 ACAERM O=c1[nH]c2nccc(F)c2c(F)c1[O-] 138849313 571755356 /nfs/dbraw/zinc/75/53/56/571755356.db2.gz PQGWRZUYRFCHQD-UHFFFAOYSA-N -1 0 198.128 0.907 10 0 ACAERM O=c1[nH]c2ccncc2c(F)c1[O-] 138848470 571755376 /nfs/dbraw/zinc/75/53/76/571755376.db2.gz BMHPSMDXWRTSAO-UHFFFAOYSA-N -1 0 180.138 0.768 10 0 ACAERM CO[C@@H](CN/C=C\C(=O)[O-])C1CC1 393426840 571755450 /nfs/dbraw/zinc/75/54/50/571755450.db2.gz GORDZRLVBUUBIW-LGYSABEFSA-N -1 0 185.223 0.599 10 0 ACAERM Cc1nc2cc([O-])c(=O)[nH]c2o1 138853810 571755502 /nfs/dbraw/zinc/75/55/02/571755502.db2.gz AIYCYGWJHXGZOK-UHFFFAOYSA-N -1 0 166.136 0.530 10 0 ACAERM O=c1[nH]c2ocnc2cc1[O-] 138853203 571755542 /nfs/dbraw/zinc/75/55/42/571755542.db2.gz PWNCSDGGGZLBEX-UHFFFAOYSA-N -1 0 152.109 0.222 10 0 ACAERM Cc1nc2[nH]c(=O)c([O-])cc2o1 138853569 571755776 /nfs/dbraw/zinc/75/57/76/571755776.db2.gz FNBYJROTSRNEHB-UHFFFAOYSA-N -1 0 166.136 0.530 10 0 ACAERM O=c1[nH]c2c(F)cncc2c(F)c1[O-] 138849420 571755782 /nfs/dbraw/zinc/75/57/82/571755782.db2.gz RRRWYJYEAGCYQH-UHFFFAOYSA-N -1 0 198.128 0.907 10 0 ACAERM CC(C)C[C@@](O)(C(=O)[O-])[C@@H](C)O 14455035 571755788 /nfs/dbraw/zinc/75/57/88/571755788.db2.gz PMKMKKQUJDGCNG-SVRRBLITSA-N -1 0 176.212 0.229 10 0 ACAERM COC(=O)NC1(CC(=O)[O-])CC1 398237729 571758266 /nfs/dbraw/zinc/75/82/66/571758266.db2.gz BCLQTXZTRNTJSW-UHFFFAOYSA-N -1 0 173.168 0.350 10 0 ACAERM CC(C)C[C@@](O)(C(=O)[O-])[C@H](C)O 14455037 571756011 /nfs/dbraw/zinc/75/60/11/571756011.db2.gz PMKMKKQUJDGCNG-XPUUQOCRSA-N -1 0 176.212 0.229 10 0 ACAERM CON(C)C(=O)/C(C)=C(/C)C(=O)[O-] 70801021 571756274 /nfs/dbraw/zinc/75/62/74/571756274.db2.gz GDUINGUDCIOVLX-WAYWQWQTSA-N -1 0 187.195 0.427 10 0 ACAERM CC(C)(C(=O)[O-])n1ccsc1=O 687799048 571756745 /nfs/dbraw/zinc/75/67/45/571756745.db2.gz AIKQPGWHTAMYSY-UHFFFAOYSA-N -1 0 187.220 0.730 10 0 ACAERM CCN(C)C(=O)/C(C)=C(/C)C(=O)[O-] 70800829 571756767 /nfs/dbraw/zinc/75/67/67/571756767.db2.gz VDRCPGPROITLOD-SREVYHEPSA-N -1 0 185.223 0.886 10 0 ACAERM O=C([O-])c1c(O)ccc2c1OCO2 14775656 571756790 /nfs/dbraw/zinc/75/67/90/571756790.db2.gz ZTBLPPHAWZBZLY-UHFFFAOYSA-N -1 0 182.131 0.819 10 0 ACAERM COCCCC[C@H](O)C(=O)[O-] 141481518 571756837 /nfs/dbraw/zinc/75/68/37/571756837.db2.gz BHYJXMPCKJFAPT-LURJTMIESA-N -1 0 162.185 0.249 10 0 ACAERM Nc1cccnc1/C=C\C(=O)[O-] 141446410 571757164 /nfs/dbraw/zinc/75/71/64/571757164.db2.gz UHQLGEDWLRAHEN-ARJAWSKDSA-N -1 0 164.164 0.762 10 0 ACAERM O=C([O-])Cc1c(O)cc(O)cc1O 14817730 571757520 /nfs/dbraw/zinc/75/75/20/571757520.db2.gz ODPKPOKWWYCUNO-UHFFFAOYSA-N -1 0 184.147 0.431 10 0 ACAERM COc1nocc1C(=O)[O-] 14980367 571757692 /nfs/dbraw/zinc/75/76/92/571757692.db2.gz XKKWVCCBPIBJKS-UHFFFAOYSA-N -1 0 143.098 0.381 10 0 ACAERM CC[C@H](O)[C@H]1C[C@@H](CC(=O)[O-])CO1 14929737 571757991 /nfs/dbraw/zinc/75/79/91/571757991.db2.gz IIIMOTPQTTVUFX-BIIVOSGPSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)C(=O)NC1CC1 235305857 571758073 /nfs/dbraw/zinc/75/80/73/571758073.db2.gz JVZQQRQXONJCRX-WDSKDSINSA-N -1 0 185.223 0.622 10 0 ACAERM CC[C@@H](C)[C@H](O)S(=O)(=O)[O-] 233864960 571758383 /nfs/dbraw/zinc/75/83/83/571758383.db2.gz NBFVUMJRVJTAGY-RFZPGFLSSA-N -1 0 168.214 0.239 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)C(=O)NCC1CC1 235308410 571758445 /nfs/dbraw/zinc/75/84/45/571758445.db2.gz LYSAPAUSMRVROB-BQBZGAKWSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)[C@H](NN1CCCC1)C(=O)[O-] 141666084 571759663 /nfs/dbraw/zinc/75/96/63/571759663.db2.gz ZOEFWNPOXMRZTG-QMMMGPOBSA-N -1 0 186.255 0.696 10 0 ACAERM CC(C)C(F)(F)[C@@H](N)C(=O)[O-] 17483675 571761043 /nfs/dbraw/zinc/76/10/43/571761043.db2.gz XXVSVJMOOGHOQD-BYPYZUCNSA-N -1 0 167.155 0.690 10 0 ACAERM CN(CC(=O)[O-])CC(C)(F)F 17409120 571761425 /nfs/dbraw/zinc/76/14/25/571761425.db2.gz YBDYRZOOSVTLRH-UHFFFAOYSA-N -1 0 167.155 0.658 10 0 ACAERM CC[C@@H](C)NC(=O)/C=C(/C)C(=O)[O-] 141692347 571761554 /nfs/dbraw/zinc/76/15/54/571761554.db2.gz HXUOJBVLLAKVGO-KXTMECRCSA-N -1 0 185.223 0.932 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnc2ccnn2c1 214623639 571762175 /nfs/dbraw/zinc/76/21/75/571762175.db2.gz RIEDJPJACWSQTE-ZCFIWIBFSA-N -1 0 191.190 0.917 10 0 ACAERM COC(=O)CC(F)(F)C(=O)[O-] 17536938 571762198 /nfs/dbraw/zinc/76/21/98/571762198.db2.gz CVTSNODBBAVVSP-UHFFFAOYSA-N -1 0 168.095 0.269 10 0 ACAERM CN(C)CC(F)(F)CC(=O)[O-] 17412523 571762529 /nfs/dbraw/zinc/76/25/29/571762529.db2.gz LOLMGDVETSVGMV-UHFFFAOYSA-N -1 0 167.155 0.658 10 0 ACAERM CC(C)C(F)(F)[C@H](N)C(=O)[O-] 17483677 571762909 /nfs/dbraw/zinc/76/29/09/571762909.db2.gz XXVSVJMOOGHOQD-SCSAIBSYSA-N -1 0 167.155 0.690 10 0 ACAERM O=[P@]([O-])(O)[C@H](O)c1ccccn1 26276999 571763679 /nfs/dbraw/zinc/76/36/79/571763679.db2.gz YSMGCYDOGVFHTQ-LURJTMIESA-N -1 0 189.107 0.250 10 0 ACAERM O=[P@]([O-])(O)[C@@H](O)c1ccccn1 26276992 571763984 /nfs/dbraw/zinc/76/39/84/571763984.db2.gz YSMGCYDOGVFHTQ-ZCFIWIBFSA-N -1 0 189.107 0.250 10 0 ACAERM Cc1nnc(C)c(C(=O)[O-])n1 26466452 571767046 /nfs/dbraw/zinc/76/70/46/571767046.db2.gz ZQRQZOFTZKDCLB-UHFFFAOYSA-N -1 0 153.141 0.187 10 0 ACAERM COC(C)(C)COCC(=O)[O-] 17622020 571764118 /nfs/dbraw/zinc/76/41/18/571764118.db2.gz NKGMSFQSUCAEDM-UHFFFAOYSA-N -1 0 162.185 0.513 10 0 ACAERM CC(C)(CO)COCC(=O)[O-] 17621632 571764193 /nfs/dbraw/zinc/76/41/93/571764193.db2.gz WLNLPKSINXXEAY-UHFFFAOYSA-N -1 0 162.185 0.106 10 0 ACAERM O=C([O-])/C(F)=C\F 141957714 571765735 /nfs/dbraw/zinc/76/57/35/571765735.db2.gz LLCKXLBGFBTDHO-OWOJBTEDSA-N -1 0 108.043 0.851 10 0 ACAERM C[C@H](C(=O)[O-])c1cnc2ccnn2c1 214623585 571766137 /nfs/dbraw/zinc/76/61/37/571766137.db2.gz RIEDJPJACWSQTE-LURJTMIESA-N -1 0 191.190 0.917 10 0 ACAERM NNC1CCC(C(=O)[O-])CC1 113247846 571766264 /nfs/dbraw/zinc/76/62/64/571766264.db2.gz XVQGAUBVPPJWJJ-UHFFFAOYSA-N -1 0 158.201 0.093 10 0 ACAERM Cn1nc(C(=O)[O-])c2c(N)cccc21 214624791 571766312 /nfs/dbraw/zinc/76/63/12/571766312.db2.gz OZINVFMTUUMHTJ-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM C[C@H](Oc1ccc[n+]([O-])c1)C(=O)[O-] 142133599 571766816 /nfs/dbraw/zinc/76/68/16/571766816.db2.gz QOKNNSNCEKYGNP-LURJTMIESA-N -1 0 183.163 0.172 10 0 ACAERM Cc1nc(CF)c(F)c(=O)[n-]1 26466534 571767087 /nfs/dbraw/zinc/76/70/87/571767087.db2.gz XKUDKZLYJZKDOH-UHFFFAOYSA-N -1 0 160.123 0.687 10 0 ACAERM O=c1[n-]c(=O)c(F)c(CF)[nH]1 26466567 571767544 /nfs/dbraw/zinc/76/75/44/571767544.db2.gz MVDSNXZCZJOLPB-UHFFFAOYSA-N -1 0 162.095 0.084 10 0 ACAERM Cn1[n-]c2c(c1=O)CCC2 18414669 571768059 /nfs/dbraw/zinc/76/80/59/571768059.db2.gz GRDFVXLQZYYCFG-UHFFFAOYSA-N -1 0 138.170 0.202 10 0 ACAERM O=C([O-])CC12CCC(CC1)OC2=O 1571681 571773823 /nfs/dbraw/zinc/77/38/23/571773823.db2.gz FGYPHAGTLFYFGD-UHFFFAOYSA-N -1 0 184.191 0.947 10 0 ACAERM O=C([O-])C[NH2+]Cc1ccc(C(=O)[O-])o1 70946575 571768132 /nfs/dbraw/zinc/76/81/32/571768132.db2.gz RDGYBIJCMQNRQQ-UHFFFAOYSA-N -1 0 199.162 0.152 10 0 ACAERM CCOC(=O)c1nc(C(F)F)n[n-]1 71049033 571769629 /nfs/dbraw/zinc/76/96/29/571769629.db2.gz LELWKMOPYYIVCA-UHFFFAOYSA-N -1 0 191.137 0.919 10 0 ACAERM Cc1ccc(/C=C2\NC(=O)[N-]C2=O)o1 26470137 571770057 /nfs/dbraw/zinc/77/00/57/571770057.db2.gz SVKZXKKTIHBLDS-DAXSKMNVSA-N -1 0 192.174 0.768 10 0 ACAERM O=C([O-])CC(F)(F)C1COC1 18678053 571770210 /nfs/dbraw/zinc/77/02/10/571770210.db2.gz VRVCNAWJLUTBTP-UHFFFAOYSA-N -1 0 166.123 0.743 10 0 ACAERM Cc1c([O-])nc2ncccn2c1=O 26542671 571770385 /nfs/dbraw/zinc/77/03/85/571770385.db2.gz MIFKVOCGXFFEHB-UHFFFAOYSA-N -1 0 177.163 0.104 10 0 ACAERM CCOC(=O)c1nc(C(C)(C)O)n[n-]1 71049092 571770663 /nfs/dbraw/zinc/77/06/63/571770663.db2.gz YEGBPVAPYKNBSG-UHFFFAOYSA-N -1 0 199.210 0.209 10 0 ACAERM N#CCOc1ccc(C(=O)[O-])cc1N 37289395 571770747 /nfs/dbraw/zinc/77/07/47/571770747.db2.gz CCWSOTQEIMLHQC-UHFFFAOYSA-N -1 0 192.174 0.869 10 0 ACAERM Nc1cc(C(=O)[O-])cc2n[nH]nc12 1471206 571771631 /nfs/dbraw/zinc/77/16/31/571771631.db2.gz VURYEPHLLVLMAB-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM C[C@@H](O)[C@@H](O)c1ccc(C(=O)[O-])nc1 1490083 571772381 /nfs/dbraw/zinc/77/23/81/571772381.db2.gz KCLPESZVWHJGHN-SVGQVSJJSA-N -1 0 197.190 0.194 10 0 ACAERM Cc1cccc(=O)n1C/C=C\C(=O)[O-] 220619324 571772623 /nfs/dbraw/zinc/77/26/23/571772623.db2.gz KMVGIMHOJZFXNB-UTCJRWHESA-N -1 0 193.202 0.798 10 0 ACAERM CNC(=O)Cc1[nH]ccc1C(=O)[O-] 1566194 571773702 /nfs/dbraw/zinc/77/37/02/571773702.db2.gz APGSQWJLIZSAJA-UHFFFAOYSA-N -1 0 182.179 0.001 10 0 ACAERM C[C@H]1C[C@@](C)(C(=O)[O-])C(=O)O1 1556974 571773804 /nfs/dbraw/zinc/77/38/04/571773804.db2.gz MKJUBRNVSKXXFX-FFWSUHOLSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@H]1C[C@](C)(C(=O)[O-])C(=O)O1 1556972 571773957 /nfs/dbraw/zinc/77/39/57/571773957.db2.gz MKJUBRNVSKXXFX-MHTLYPKNSA-N -1 0 158.153 0.413 10 0 ACAERM O=c1cc(CO)[n-]n1-c1ccccc1 1491837 571773975 /nfs/dbraw/zinc/77/39/75/571773975.db2.gz QIMPUUHZJZDPCA-UHFFFAOYSA-N -1 0 190.202 0.772 10 0 ACAERM O=C([O-])c1ccc(O)c(=O)cc1 1567828 571774907 /nfs/dbraw/zinc/77/49/07/571774907.db2.gz SIGZPDBFIPIXRJ-UHFFFAOYSA-N -1 0 166.132 0.451 10 0 ACAERM O=C([O-])[C@H](O)C[C@@H]1CCCCO1 142583478 571774970 /nfs/dbraw/zinc/77/49/70/571774970.db2.gz FYXCMKKOSFQIQE-NKWVEPMBSA-N -1 0 174.196 0.391 10 0 ACAERM Nc1ncnc2c(C(=O)[O-])c[nH]c12 1569462 571775006 /nfs/dbraw/zinc/77/50/06/571775006.db2.gz RFQLYFHCARVPMK-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM Cc1nc(N)c(C)c(C(=O)[O-])n1 1557023 571775092 /nfs/dbraw/zinc/77/50/92/571775092.db2.gz SAEYBQJRWFOTJE-UHFFFAOYSA-N -1 0 167.168 0.374 10 0 ACAERM CC[C@H](C(=O)[O-])S(=O)(=O)CC 37374254 571775473 /nfs/dbraw/zinc/77/54/73/571775473.db2.gz DOHBETOXCDHEQW-RXMQYKEDSA-N -1 0 180.225 0.284 10 0 ACAERM CC[C@@H](C(=O)[O-])S(=O)(=O)CC 37374252 571775733 /nfs/dbraw/zinc/77/57/33/571775733.db2.gz DOHBETOXCDHEQW-YFKPBYRVSA-N -1 0 180.225 0.284 10 0 ACAERM CNc1ccccc1C(=O)C(=O)[O-] 1558926 571775789 /nfs/dbraw/zinc/77/57/89/571775789.db2.gz HUXDHUBJQUUGBS-UHFFFAOYSA-N -1 0 179.175 0.996 10 0 ACAERM O=C([O-])CNc1nc(F)cc(F)n1 1505689 571775794 /nfs/dbraw/zinc/77/57/94/571775794.db2.gz YERZYNDGIQFQSG-UHFFFAOYSA-N -1 0 189.121 0.251 10 0 ACAERM CC[C@@H](C)[C@](C)(O)S(=O)(=O)[O-] 233882831 571775853 /nfs/dbraw/zinc/77/58/53/571775853.db2.gz OHDHZXSLAMZZFZ-PHDIDXHHSA-N -1 0 182.241 0.629 10 0 ACAERM O=c1c([O-])c(-c2ccccc2)c1=O 1580406 571776348 /nfs/dbraw/zinc/77/63/48/571776348.db2.gz YSWWAKJDYMKMGU-UHFFFAOYSA-N -1 0 174.155 0.655 10 0 ACAERM Cc1c(C(=O)[O-])nc(N)[nH]c1=S 1643827 571776398 /nfs/dbraw/zinc/77/63/98/571776398.db2.gz RZOIKTYQVQOUOZ-UHFFFAOYSA-N -1 0 185.208 0.728 10 0 ACAERM COC(=O)C[C@@H]1C[C@@H]1C(=O)[O-] 142610829 571776446 /nfs/dbraw/zinc/77/64/46/571776446.db2.gz BMWQBZHPBIWCKK-WHFBIAKZSA-N -1 0 158.153 0.270 10 0 ACAERM COC(=O)C[C@H]1C[C@@H]1C(=O)[O-] 142611056 571776450 /nfs/dbraw/zinc/77/64/50/571776450.db2.gz BMWQBZHPBIWCKK-UHNVWZDZSA-N -1 0 158.153 0.270 10 0 ACAERM CCc1nc(CCC(=O)[O-])no1 19682290 571778284 /nfs/dbraw/zinc/77/82/84/571778284.db2.gz HQTPLBHYDICYQH-UHFFFAOYSA-N -1 0 170.168 0.649 10 0 ACAERM CC(C)(CS(=O)(=O)CF)C(=O)[O-] 219897549 571776915 /nfs/dbraw/zinc/77/69/15/571776915.db2.gz XPNRGIRZDNDQJV-UHFFFAOYSA-N -1 0 198.215 0.439 10 0 ACAERM O=C([O-])[C@H](O)C[C@H]1CCCCO1 142583874 571777101 /nfs/dbraw/zinc/77/71/01/571777101.db2.gz FYXCMKKOSFQIQE-RNFRBKRXSA-N -1 0 174.196 0.391 10 0 ACAERM O=C([O-])CCCNc1cccc[n+]1[O-] 142699877 571777218 /nfs/dbraw/zinc/77/72/18/571777218.db2.gz FWTCPIUJIWEGSV-UHFFFAOYSA-N -1 0 196.206 0.597 10 0 ACAERM CCOC(=O)N[C@@]1(C(=O)[O-])C[C@@H]1F 39083658 571780165 /nfs/dbraw/zinc/78/01/65/571780165.db2.gz AWPALHYKPRZXPW-FFWSUHOLSA-N -1 0 191.158 0.298 10 0 ACAERM O=C([O-])CCc1noc(C2CC2)n1 19682295 571777496 /nfs/dbraw/zinc/77/74/96/571777496.db2.gz UFCQBCLVLILTHK-UHFFFAOYSA-N -1 0 182.179 0.964 10 0 ACAERM O=C([O-])/C=C/Cc1cccc(=O)[nH]1 1583274 571777876 /nfs/dbraw/zinc/77/78/76/571777876.db2.gz NBDBVFGCQSKVCS-QHHAFSJGSA-N -1 0 179.175 0.558 10 0 ACAERM O=C([N-]N1CCC1)C(F)(F)F 142969004 571778512 /nfs/dbraw/zinc/77/85/12/571778512.db2.gz LGADHEPPUWMTHK-UHFFFAOYSA-N -1 0 168.118 0.286 10 0 ACAERM O=C([O-])COc1ccccc1CCO 169053955 571778930 /nfs/dbraw/zinc/77/89/30/571778930.db2.gz UFOUDQCUQNLPIZ-UHFFFAOYSA-N -1 0 196.202 0.685 10 0 ACAERM CC[C@H]1C[C@H]1n1c([O-])cc(=O)[nH]c1=O 234145378 571778994 /nfs/dbraw/zinc/77/89/94/571778994.db2.gz LMWKZXHBWKXFTK-NTSWFWBYSA-N -1 0 196.206 0.213 10 0 ACAERM CC[C@H]1OCC[C@H]1C(=O)[N-]OC 234141388 571781498 /nfs/dbraw/zinc/78/14/98/571781498.db2.gz GUXIPNBPZMZTFM-RNFRBKRXSA-N -1 0 173.212 0.479 10 0 ACAERM Cc1c(O)cc(O)c(C(=O)[O-])c1O 1600955 571779458 /nfs/dbraw/zinc/77/94/58/571779458.db2.gz KUZMGSVKYDYRHJ-UHFFFAOYSA-N -1 0 184.147 0.810 10 0 ACAERM O=C1NC[C@]2(CC[C@H](C(=O)[O-])C2)O1 116809243 571779963 /nfs/dbraw/zinc/77/99/63/571779963.db2.gz JOJQGCRSFIUBNG-YLWLKBPMSA-N -1 0 185.179 0.350 10 0 ACAERM O=C1NC[C@@]2(CC[C@@H](C(=O)[O-])C2)O1 116809237 571780070 /nfs/dbraw/zinc/78/00/70/571780070.db2.gz JOJQGCRSFIUBNG-XRGYYRRGSA-N -1 0 185.179 0.350 10 0 ACAERM C[C@H](CC(=O)[O-])N1CCOC1=O 37461744 571780138 /nfs/dbraw/zinc/78/01/38/571780138.db2.gz VZXVURQDESACHG-RXMQYKEDSA-N -1 0 173.168 0.302 10 0 ACAERM O=C1NCC[C@]2(CC[C@H](C(=O)[O-])C2)N1 116810513 571780266 /nfs/dbraw/zinc/78/02/66/571780266.db2.gz XXVNVFRLZUTDKB-RCOVLWMOSA-N -1 0 198.222 0.313 10 0 ACAERM O=C1NCC[C@]2(CC[C@@H](C(=O)[O-])C2)N1 116809465 571780296 /nfs/dbraw/zinc/78/02/96/571780296.db2.gz XXVNVFRLZUTDKB-MUWHJKNJSA-N -1 0 198.222 0.313 10 0 ACAERM O=C1NCC[C@@]2(CC[C@H](C(=O)[O-])C2)N1 116810515 571780585 /nfs/dbraw/zinc/78/05/85/571780585.db2.gz XXVNVFRLZUTDKB-IMTBSYHQSA-N -1 0 198.222 0.313 10 0 ACAERM O=C1NC[C@]2(CC[C@@H](C(=O)[O-])C2)O1 116809241 571781073 /nfs/dbraw/zinc/78/10/73/571781073.db2.gz JOJQGCRSFIUBNG-SVGQVSJJSA-N -1 0 185.179 0.350 10 0 ACAERM O=C1NCC[C@@]2(CC[C@@H](C(=O)[O-])C2)O1 116808110 571781269 /nfs/dbraw/zinc/78/12/69/571781269.db2.gz LTOWNJLCEHZMQV-HZGVNTEJSA-N -1 0 199.206 0.740 10 0 ACAERM CCn1cc([O-])nn1 116853250 571781347 /nfs/dbraw/zinc/78/13/47/571781347.db2.gz OFZRSDXZXSNSPX-UHFFFAOYSA-N -1 0 113.120 0.004 10 0 ACAERM O=C1NCC[C@@]2(CC[C@H](C(=O)[O-])C2)O1 116810076 571781365 /nfs/dbraw/zinc/78/13/65/571781365.db2.gz LTOWNJLCEHZMQV-IMTBSYHQSA-N -1 0 199.206 0.740 10 0 ACAERM O=C1NC[C@@]2(CC[C@H](C(=O)[O-])C2)O1 116809239 571781436 /nfs/dbraw/zinc/78/14/36/571781436.db2.gz JOJQGCRSFIUBNG-XNCJUZBTSA-N -1 0 185.179 0.350 10 0 ACAERM O=C1NCC[C@]2(CC[C@H](C(=O)[O-])C2)O1 116810074 571781780 /nfs/dbraw/zinc/78/17/80/571781780.db2.gz LTOWNJLCEHZMQV-RCOVLWMOSA-N -1 0 199.206 0.740 10 0 ACAERM O=c1[n-]c(=S)nc2[nH]snc1-2 1672331 571781931 /nfs/dbraw/zinc/78/19/31/571781931.db2.gz TYWXAAVMADTYLB-UHFFFAOYSA-N -1 0 186.221 0.389 10 0 ACAERM O=C1NCC[C@@]2(CC[C@@H](C(=O)[O-])C2)N1 116809467 571781991 /nfs/dbraw/zinc/78/19/91/571781991.db2.gz XXVNVFRLZUTDKB-HZGVNTEJSA-N -1 0 198.222 0.313 10 0 ACAERM O=S(=O)([O-])[C@H]1CCCC[C@@H]1O 1764616 571783352 /nfs/dbraw/zinc/78/33/52/571783352.db2.gz QBRYGDSLFHXJOD-WDSKDSINSA-N -1 0 180.225 0.178 10 0 ACAERM Cc1c(O)c(=O)ccn1CCC(=O)[O-] 1663484 571782090 /nfs/dbraw/zinc/78/20/90/571782090.db2.gz DCJAWPYJSRHQRN-UHFFFAOYSA-N -1 0 197.190 0.337 10 0 ACAERM Cc1cc(C(=O)C(=O)[O-])ccc1O 27329130 571782256 /nfs/dbraw/zinc/78/22/56/571782256.db2.gz SBZLJDKAHWMJMJ-UHFFFAOYSA-N -1 0 180.159 0.968 10 0 ACAERM CCn1nc2c(n1)[C@@H](C(=O)[O-])CCC2 219847457 571783371 /nfs/dbraw/zinc/78/33/71/571783371.db2.gz QESMEJLHSJUPHP-LURJTMIESA-N -1 0 195.222 0.803 10 0 ACAERM C[C@H]1OC(C)(C)O[C@H]1C(=O)[O-] 1762918 571782601 /nfs/dbraw/zinc/78/26/01/571782601.db2.gz HNLGBHQJNORDKW-RFZPGFLSSA-N -1 0 160.169 0.611 10 0 ACAERM CCCC[C@@H](C(N)=O)C(=O)[O-] 39135456 571782647 /nfs/dbraw/zinc/78/26/47/571782647.db2.gz USQLFLIKXFHSBZ-YFKPBYRVSA-N -1 0 159.185 0.363 10 0 ACAERM CCn1nc2c(n1)[C@H](C(=O)[O-])CCC2 219847406 571782811 /nfs/dbraw/zinc/78/28/11/571782811.db2.gz QESMEJLHSJUPHP-ZCFIWIBFSA-N -1 0 195.222 0.803 10 0 ACAERM O=C([O-])COn1cccc1 143070302 571782866 /nfs/dbraw/zinc/78/28/66/571782866.db2.gz AZSAIZHFRZNUJD-UHFFFAOYSA-N -1 0 141.126 0.001 10 0 ACAERM COCC(=O)C[C@@H](C)C(=O)[O-] 143082660 571782918 /nfs/dbraw/zinc/78/29/18/571782918.db2.gz DIOXWEPOAPBUFH-RXMQYKEDSA-N -1 0 160.169 0.313 10 0 ACAERM CC(=O)N[C@@H](CC(=O)[O-])C(F)F 143108162 571783301 /nfs/dbraw/zinc/78/33/01/571783301.db2.gz MAGMUORXJXDXBQ-BYPYZUCNSA-N -1 0 181.138 0.231 10 0 ACAERM CC[C@H]1C[C@@H]1n1c([O-])cc(=O)[nH]c1=O 234160700 571783188 /nfs/dbraw/zinc/78/31/88/571783188.db2.gz LMWKZXHBWKXFTK-WDSKDSINSA-N -1 0 196.206 0.213 10 0 ACAERM O=S(=O)([O-])[C@@H]1CCCC[C@H]1O 1764614 571783263 /nfs/dbraw/zinc/78/32/63/571783263.db2.gz QBRYGDSLFHXJOD-PHDIDXHHSA-N -1 0 180.225 0.178 10 0 ACAERM O=S(=O)([O-])[C@H]1CCCC[C@H]1O 1764618 571783421 /nfs/dbraw/zinc/78/34/21/571783421.db2.gz QBRYGDSLFHXJOD-RITPCOANSA-N -1 0 180.225 0.178 10 0 ACAERM CC(C)CNC(=S)NCC(=O)[O-] 242820045 571784400 /nfs/dbraw/zinc/78/44/00/571784400.db2.gz FKGZLXTUZPFMCW-UHFFFAOYSA-N -1 0 190.268 0.191 10 0 ACAERM Cn1nc2c(n1)C[C@H](CC(=O)[O-])CC2 219847736 571784462 /nfs/dbraw/zinc/78/44/62/571784462.db2.gz DQYFVVIYKKKADK-ZCFIWIBFSA-N -1 0 195.222 0.395 10 0 ACAERM Cc1nc2ccccc2[n+]([O-])c1[O-] 1756602 571784614 /nfs/dbraw/zinc/78/46/14/571784614.db2.gz OSBCKLZJJHDKSZ-UHFFFAOYSA-N -1 0 176.175 0.882 10 0 ACAERM O=[P@@H]([O-])OCC(F)(F)F 140115089 571784810 /nfs/dbraw/zinc/78/48/10/571784810.db2.gz GHMLRMZCDDYJBK-UHFFFAOYSA-N -1 0 164.019 0.947 10 0 ACAERM O=S(=O)([O-])[C@@H]1CCCC[C@@H]1O 1764613 571784995 /nfs/dbraw/zinc/78/49/95/571784995.db2.gz QBRYGDSLFHXJOD-NTSWFWBYSA-N -1 0 180.225 0.178 10 0 ACAERM O=C([O-])c1cc(=N[N+](=O)[O-])cc[nH]1 143149878 571785038 /nfs/dbraw/zinc/78/50/38/571785038.db2.gz FOQOUZOCAVOXDE-UHFFFAOYSA-N -1 0 183.123 0.383 10 0 ACAERM O=CNc1ccoc1CC(=O)[O-] 140158958 571785872 /nfs/dbraw/zinc/78/58/72/571785872.db2.gz NCGPIMRBNUIYJM-UHFFFAOYSA-N -1 0 169.136 0.475 10 0 ACAERM CCC[C@]1(C(=O)[O-])COCC[C@@H]1O 214516622 571785914 /nfs/dbraw/zinc/78/59/14/571785914.db2.gz PYJMTGGJFBAQIE-CBAPKCEASA-N -1 0 188.223 0.639 10 0 ACAERM CCC[C@@]1(C(=O)[O-])CCOC[C@@H]1O 214517180 571786590 /nfs/dbraw/zinc/78/65/90/571786590.db2.gz UBMSEVAZKVLOBQ-IONNQARKSA-N -1 0 188.223 0.639 10 0 ACAERM CC(C)C[C@@H](O)[P@@](=O)([O-])O 1863485 571786663 /nfs/dbraw/zinc/78/66/63/571786663.db2.gz AIJCQEYSBDDMHQ-YFKPBYRVSA-N -1 0 168.129 0.529 10 0 ACAERM CCC[C@@]1(C(=O)[O-])COCC[C@H]1O 214516786 571787037 /nfs/dbraw/zinc/78/70/37/571787037.db2.gz PYJMTGGJFBAQIE-VXNVDRBHSA-N -1 0 188.223 0.639 10 0 ACAERM Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)CO 37624388 571788417 /nfs/dbraw/zinc/78/84/17/571788417.db2.gz LMXWSNWTONNMHR-UHFFFAOYSA-N -1 0 197.190 0.505 10 0 ACAERM O=C([O-])c1ccccc(=O)c1O 2009967 571788494 /nfs/dbraw/zinc/78/84/94/571788494.db2.gz XSQOERZXJVUACX-UHFFFAOYSA-N -1 0 166.132 0.451 10 0 ACAERM C[C@@]1(CC(=O)[O-])CC[C@@H](C(=O)[O-])[NH2+]1 140224757 571788856 /nfs/dbraw/zinc/78/88/56/571788856.db2.gz JNTFSQIEECBPBO-XNCJUZBTSA-N -1 0 187.195 0.056 10 0 ACAERM O=C([O-])C(=O)[C@@H]1CC=CCC1 2004198 571788939 /nfs/dbraw/zinc/78/89/39/571788939.db2.gz XJVDGWZMESEVTD-ZCFIWIBFSA-N -1 0 154.165 0.996 10 0 ACAERM CCc1nc(=O)[n-]n1-c1cccnn1 234162524 571789169 /nfs/dbraw/zinc/78/91/69/571789169.db2.gz RANXWPHSMMNBRP-UHFFFAOYSA-N -1 0 191.194 0.325 10 0 ACAERM C[C@@H](CCC(=O)[O-])[C@@H](C)O 140231959 571790247 /nfs/dbraw/zinc/79/02/47/571790247.db2.gz SBBKRBOBPXADPI-NTSWFWBYSA-N -1 0 146.186 0.868 10 0 ACAERM Cc1cc(C)c(C(=O)C(=O)[O-])[nH]1 37624698 571789624 /nfs/dbraw/zinc/78/96/24/571789624.db2.gz BWWGZXAHEPEWRI-UHFFFAOYSA-N -1 0 167.164 0.899 10 0 ACAERM C[C@@]1(C(=O)[O-])CC[C@@H](CC(=O)[O-])[NH2+]1 140226618 571789888 /nfs/dbraw/zinc/78/98/88/571789888.db2.gz RNCMEHTXTFFBQW-XNCJUZBTSA-N -1 0 187.195 0.056 10 0 ACAERM [NH3+]C1CCC(C(=O)[O-])(C(=O)[O-])CC1 140213462 571789999 /nfs/dbraw/zinc/78/99/99/571789999.db2.gz WLEHEWWMHHJASO-UHFFFAOYSA-N -1 0 187.195 0.043 10 0 ACAERM C[C@@H](O)[C@H](C)CCC(=O)[O-] 140232255 571790027 /nfs/dbraw/zinc/79/00/27/571790027.db2.gz SBBKRBOBPXADPI-PHDIDXHHSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@]1(CC(=O)[O-])CC[C@@H](C(=O)[O-])[NH2+]1 140224609 571790401 /nfs/dbraw/zinc/79/04/01/571790401.db2.gz JNTFSQIEECBPBO-YLWLKBPMSA-N -1 0 187.195 0.056 10 0 ACAERM O=c1cc(CO)[nH]cc1[S-] 140206887 571790572 /nfs/dbraw/zinc/79/05/72/571790572.db2.gz ZUMUBCINSCIPEZ-UHFFFAOYSA-N -1 0 157.194 0.156 10 0 ACAERM C=COC(=O)C[N-]C(=O)C(F)(F)F 2031425 571790638 /nfs/dbraw/zinc/79/06/38/571790638.db2.gz YWUZNDFFHYVXOH-UHFFFAOYSA-N -1 0 197.112 0.352 10 0 ACAERM C[C@@H]1OC(=O)CC[C@@H]1C(=O)[O-] 37638268 571790728 /nfs/dbraw/zinc/79/07/28/571790728.db2.gz HLMWNUZNUHNFIW-WHFBIAKZSA-N -1 0 158.153 0.413 10 0 ACAERM O=C([O-])C[C@H]1C=CC[C@@H](O)C1 140232629 571790788 /nfs/dbraw/zinc/79/07/88/571790788.db2.gz MWWBNTAPQFYNPM-NKWVEPMBSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@H]1OC(=O)CC[C@@H]1C(=O)[O-] 37638267 571790800 /nfs/dbraw/zinc/79/08/00/571790800.db2.gz HLMWNUZNUHNFIW-UHNVWZDZSA-N -1 0 158.153 0.413 10 0 ACAERM CC(C)CCOS(=O)(=O)[O-] 2030967 571791009 /nfs/dbraw/zinc/79/10/09/571791009.db2.gz WUVFMWOVTWSINJ-UHFFFAOYSA-N -1 0 168.214 0.852 10 0 ACAERM C[C@H](CO)C[C@@H](C)C(=O)[O-] 140231440 571791272 /nfs/dbraw/zinc/79/12/72/571791272.db2.gz UVTCMBXPJIUSFK-NTSWFWBYSA-N -1 0 146.186 0.726 10 0 ACAERM C[C@H](CO)C[C@H](C)C(=O)[O-] 140231607 571791292 /nfs/dbraw/zinc/79/12/92/571791292.db2.gz UVTCMBXPJIUSFK-WDSKDSINSA-N -1 0 146.186 0.726 10 0 ACAERM C[C@@H]1OC(=O)CC[C@H]1C(=O)[O-] 37638266 571791674 /nfs/dbraw/zinc/79/16/74/571791674.db2.gz HLMWNUZNUHNFIW-CRCLSJGQSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@H]1OC(=O)CC[C@H]1C(=O)[O-] 37638265 571792098 /nfs/dbraw/zinc/79/20/98/571792098.db2.gz HLMWNUZNUHNFIW-RFZPGFLSSA-N -1 0 158.153 0.413 10 0 ACAERM Cc1nc2nc(Cl)[n-]c2c(=O)[nH]1 37637648 571792124 /nfs/dbraw/zinc/79/21/24/571792124.db2.gz ILJWLMMXMFTZSN-UHFFFAOYSA-N -1 0 184.586 0.608 10 0 ACAERM CC(=O)N[C@@H](C(C)C)[P@@](=O)([O-])O 2105543 571792634 /nfs/dbraw/zinc/79/26/34/571792634.db2.gz VOUDFCVKLIBCJJ-ZCFIWIBFSA-N -1 0 195.155 0.282 10 0 ACAERM C/C=C\C(=O)NC[C@@H](C)CC(=O)[O-] 143281013 571793139 /nfs/dbraw/zinc/79/31/39/571793139.db2.gz FUNIXJSBPVFNNG-AVALRIAPSA-N -1 0 185.223 0.790 10 0 ACAERM O=C([O-])c1ccc(COCCO)o1 19870481 571793207 /nfs/dbraw/zinc/79/32/07/571793207.db2.gz PFLYOGIOVSUKSC-UHFFFAOYSA-N -1 0 186.163 0.487 10 0 ACAERM CC(C)[C@@H](OCCO)C(=O)[O-] 19870485 571793348 /nfs/dbraw/zinc/79/33/48/571793348.db2.gz PPJKIKDPKJYMIG-ZCFIWIBFSA-N -1 0 162.185 0.105 10 0 ACAERM CC(C)[C@H](OCCO)C(=O)[O-] 19870486 571793437 /nfs/dbraw/zinc/79/34/37/571793437.db2.gz PPJKIKDPKJYMIG-LURJTMIESA-N -1 0 162.185 0.105 10 0 ACAERM CC(=O)N[C@H](C(C)C)[P@@](=O)([O-])O 2105542 571794460 /nfs/dbraw/zinc/79/44/60/571794460.db2.gz VOUDFCVKLIBCJJ-LURJTMIESA-N -1 0 195.155 0.282 10 0 ACAERM Cc1[nH][nH]c(=O)c1C(=O)[O-] 20216468 571795952 /nfs/dbraw/zinc/79/59/52/571795952.db2.gz AJLZXFZTPFYIBR-UHFFFAOYSA-N -1 0 142.114 0.122 10 0 ACAERM O=c1[nH][n-]c2c1CCOC2 25949899 571796554 /nfs/dbraw/zinc/79/65/54/571796554.db2.gz RASUQNKPNJQOTH-UHFFFAOYSA-N -1 0 140.142 0.188 10 0 ACAERM O=c1cc([O-])n2ccsc2n1 2341299 571797693 /nfs/dbraw/zinc/79/76/93/571797693.db2.gz FTYVPNSUGFAQBJ-UHFFFAOYSA-N -1 0 168.177 0.462 10 0 ACAERM CC(C)Cc1nnc(CC(=O)[O-])o1 20222890 571797988 /nfs/dbraw/zinc/79/79/88/571797988.db2.gz ALXOZETZFZPFTL-UHFFFAOYSA-N -1 0 184.195 0.895 10 0 ACAERM C[C@H](CCN1CCCC1=O)C(=O)[O-] 39310875 571798491 /nfs/dbraw/zinc/79/84/91/571798491.db2.gz RYRHURNOXKADGK-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM O=CN/C(=C/c1ccccc1)C(=O)[O-] 143367433 571799212 /nfs/dbraw/zinc/79/92/12/571799212.db2.gz XOCMVMSTBYWGJF-RMKNXTFCSA-N -1 0 191.186 0.858 10 0 ACAERM Nc1cnccc1/C=C\C(=O)[O-] 143319183 571799460 /nfs/dbraw/zinc/79/94/60/571799460.db2.gz FVRMQFWVZJQPSC-UPHRSURJSA-N -1 0 164.164 0.762 10 0 ACAERM O=C([O-])c1cc(N2CCCC2)[nH]n1 107250259 571800593 /nfs/dbraw/zinc/80/05/93/571800593.db2.gz DSRXQKZEQJMPGP-UHFFFAOYSA-N -1 0 181.195 0.708 10 0 ACAERM CCOC(=O)C=C(N)C(=O)[O-] 22113071 571800858 /nfs/dbraw/zinc/80/08/58/571800858.db2.gz UEBOCLSMHBHFOZ-UHFFFAOYSA-N -1 0 159.141 0.044 10 0 ACAERM Cc1cc(O[C@H](C)C(=O)[O-])n(C)n1 72226192 571800886 /nfs/dbraw/zinc/80/08/86/571800886.db2.gz YAHFGHQDUIRKDA-ZCFIWIBFSA-N -1 0 184.195 0.580 10 0 ACAERM Cc1cc2nc(C(=O)[O-])cn2o1 20580646 571800941 /nfs/dbraw/zinc/80/09/41/571800941.db2.gz IQFFHJVLFQIBBN-UHFFFAOYSA-N -1 0 166.136 0.934 10 0 ACAERM C[C@@H](CCN1CCCC1=O)C(=O)[O-] 39310874 571801013 /nfs/dbraw/zinc/80/10/13/571801013.db2.gz RYRHURNOXKADGK-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@@H](Oc1ccnn1C)C(=O)[O-] 72226195 571801061 /nfs/dbraw/zinc/80/10/61/571801061.db2.gz XHJQPIJSTOVNDU-RXMQYKEDSA-N -1 0 170.168 0.272 10 0 ACAERM C[C@@H]1C=C[C@H](CC(=O)[O-])O1 2578008 571801144 /nfs/dbraw/zinc/80/11/44/571801144.db2.gz HBHQEAXKXCLMPF-PHDIDXHHSA-N -1 0 142.154 0.805 10 0 ACAERM Cn1cc([C@@H](O)CCCC(=O)[O-])cn1 20476937 571803753 /nfs/dbraw/zinc/80/37/53/571803753.db2.gz BKXHXKBCMOVBTC-QMMMGPOBSA-N -1 0 198.222 0.708 10 0 ACAERM Cc1cc(O[C@@H](C)C(=O)[O-])n(C)n1 72226191 571802969 /nfs/dbraw/zinc/80/29/69/571802969.db2.gz YAHFGHQDUIRKDA-LURJTMIESA-N -1 0 184.195 0.580 10 0 ACAERM Cn1cc(C(=O)CCCC(=O)[O-])cn1 20476722 571801996 /nfs/dbraw/zinc/80/19/96/571801996.db2.gz FNMMIABHUNBTOK-UHFFFAOYSA-N -1 0 196.206 0.858 10 0 ACAERM C[C@H](Oc1ccnn1C)C(=O)[O-] 72226194 571802053 /nfs/dbraw/zinc/80/20/53/571802053.db2.gz XHJQPIJSTOVNDU-YFKPBYRVSA-N -1 0 170.168 0.272 10 0 ACAERM COC(=O)O[C@H](C(=O)[O-])C(C)C 113287321 571802433 /nfs/dbraw/zinc/80/24/33/571802433.db2.gz INZKCHAYNALBKU-YFKPBYRVSA-N -1 0 176.168 0.879 10 0 ACAERM C/C(=C\C(=O)[O-])CNCC(F)F 235723097 571802445 /nfs/dbraw/zinc/80/24/45/571802445.db2.gz HMCRRSSFRHNPIW-GORDUTHDSA-N -1 0 179.166 0.872 10 0 ACAERM COC(=O)C=C([O-])c1ccn(C)n1 20447154 571802482 /nfs/dbraw/zinc/80/24/82/571802482.db2.gz FBILKNDSYQTTJQ-UHFFFAOYSA-N -1 0 182.179 0.166 10 0 ACAERM CCN(CC)c1cc(C(=O)[O-])n[nH]1 107305645 571802656 /nfs/dbraw/zinc/80/26/56/571802656.db2.gz KKBSEYKFEICZIV-UHFFFAOYSA-N -1 0 183.211 0.954 10 0 ACAERM Cn1cc([C@H](O)CCCC(=O)[O-])cn1 20476939 571802671 /nfs/dbraw/zinc/80/26/71/571802671.db2.gz BKXHXKBCMOVBTC-MRVPVSSYSA-N -1 0 198.222 0.708 10 0 ACAERM O=C1C[C@@H]2[C@@H](Cl)C[C@H]1[C@H]2C(=O)[O-] 2584607 571802890 /nfs/dbraw/zinc/80/28/90/571802890.db2.gz GITMDXBNYPOUCJ-CXXDYQFHSA-N -1 0 188.610 0.904 10 0 ACAERM CNc1cc(C(=O)[O-])n[nH]1 107305580 571802910 /nfs/dbraw/zinc/80/29/10/571802910.db2.gz AXOGPSKBYJIASJ-UHFFFAOYSA-N -1 0 141.130 0.150 10 0 ACAERM COC(=O)C=C([O-])c1cc(C)no1 20447286 571803138 /nfs/dbraw/zinc/80/31/38/571803138.db2.gz JSBHBOADKYNGLD-UHFFFAOYSA-N -1 0 183.163 0.729 10 0 ACAERM Cc1cc(OCCC(=O)[O-])n(C)n1 72226197 571803310 /nfs/dbraw/zinc/80/33/10/571803310.db2.gz ROJKQQGQNZGDCC-UHFFFAOYSA-N -1 0 184.195 0.582 10 0 ACAERM CCc1cc(OCCC(=O)[O-])n(C)n1 72226198 571803316 /nfs/dbraw/zinc/80/33/16/571803316.db2.gz RIFIXNIOSGANJR-UHFFFAOYSA-N -1 0 198.222 0.836 10 0 ACAERM COC(=O)C=C([O-])c1cn(C)cn1 20447164 571803858 /nfs/dbraw/zinc/80/38/58/571803858.db2.gz XPCZBCQYAYJBMR-UHFFFAOYSA-N -1 0 182.179 0.166 10 0 ACAERM CCC[C@]1(C(=O)[O-])CCOC[C@@H]1O 214517123 571810077 /nfs/dbraw/zinc/81/00/77/571810077.db2.gz UBMSEVAZKVLOBQ-CBAPKCEASA-N -1 0 188.223 0.639 10 0 ACAERM COC(=O)O[C@@H](C(=O)[O-])C(C)C 113287323 571806470 /nfs/dbraw/zinc/80/64/70/571806470.db2.gz INZKCHAYNALBKU-RXMQYKEDSA-N -1 0 176.168 0.879 10 0 ACAERM CCC[C@]1(C(=O)[O-])CCOC[C@H]1O 214517234 571806750 /nfs/dbraw/zinc/80/67/50/571806750.db2.gz UBMSEVAZKVLOBQ-APPZFPTMSA-N -1 0 188.223 0.639 10 0 ACAERM CC(C)n1ccn(CCC(=O)[O-])c1=O 74238419 571807066 /nfs/dbraw/zinc/80/70/66/571807066.db2.gz VOLGYXKXRRMMSR-UHFFFAOYSA-N -1 0 198.222 0.705 10 0 ACAERM CC(C)(C)O[N-]C(=O)[C@@]12COC[C@@H]1C2 689183155 571807325 /nfs/dbraw/zinc/80/73/25/571807325.db2.gz UKFDKTGSNFAGCB-XVKPBYJWSA-N -1 0 199.250 0.869 10 0 ACAERM CCn1c([O-])nc2cc(C)[nH]c2c1=O 73665611 571807340 /nfs/dbraw/zinc/80/73/40/571807340.db2.gz SPJIXZJKPRLXDI-UHFFFAOYSA-N -1 0 193.206 0.759 10 0 ACAERM C=CC(=O)OCC(C)(C)C(=O)[O-] 34768611 571807923 /nfs/dbraw/zinc/80/79/23/571807923.db2.gz KESYDLFTNABWNW-UHFFFAOYSA-N -1 0 172.180 0.826 10 0 ACAERM CC(C)(C)O[N-]C(=O)[C@]12COC[C@H]1C2 689183149 571808090 /nfs/dbraw/zinc/80/80/90/571808090.db2.gz UKFDKTGSNFAGCB-GMSGAONNSA-N -1 0 199.250 0.869 10 0 ACAERM Cc1c(C(=O)CCC(=O)[O-])cnn1C 74242617 571808395 /nfs/dbraw/zinc/80/83/95/571808395.db2.gz LUWCGSGUCDOWAI-UHFFFAOYSA-N -1 0 196.206 0.776 10 0 ACAERM CCC[C@]1(C(=O)[O-])COCC[C@H]1O 214516729 571808483 /nfs/dbraw/zinc/80/84/83/571808483.db2.gz PYJMTGGJFBAQIE-APPZFPTMSA-N -1 0 188.223 0.639 10 0 ACAERM CCC[C@@]1(C(=O)[O-])CCOC[C@H]1O 214517290 571809167 /nfs/dbraw/zinc/80/91/67/571809167.db2.gz UBMSEVAZKVLOBQ-VXNVDRBHSA-N -1 0 188.223 0.639 10 0 ACAERM CCC[C@@]1(C(=O)[O-])COCC[C@@H]1O 214516676 571809567 /nfs/dbraw/zinc/80/95/67/571809567.db2.gz PYJMTGGJFBAQIE-IONNQARKSA-N -1 0 188.223 0.639 10 0 ACAERM COCc1nc(CC(=O)[O-])ns1 74278035 571810171 /nfs/dbraw/zinc/81/01/71/571810171.db2.gz QWYZDOKFRSDJPA-UHFFFAOYSA-N -1 0 188.208 0.312 10 0 ACAERM C[C@H](C[C@H](O)[C@H]1CCOC1)C(=O)[O-] 251516425 571810856 /nfs/dbraw/zinc/81/08/56/571810856.db2.gz IYVRIXLRUYKOFV-CSMHCCOUSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@H](C[C@@H](O)[C@H]1CCOC1)C(=O)[O-] 251516427 571811099 /nfs/dbraw/zinc/81/10/99/571811099.db2.gz IYVRIXLRUYKOFV-GJMOJQLCSA-N -1 0 188.223 0.495 10 0 ACAERM COCC(=O)C=C([O-])c1ccnn1C 234601421 571811312 /nfs/dbraw/zinc/81/13/12/571811312.db2.gz GTLFNXLXQFZQJV-UHFFFAOYSA-N -1 0 196.206 0.208 10 0 ACAERM C[C@H]1CO[C@@](C)(C(=O)[O-])C1 143465187 571811338 /nfs/dbraw/zinc/81/13/38/571811338.db2.gz PNNGPPBZXXPBSU-IYSWYEEDSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@H]1CO[C@](C)(C(=O)[O-])C1 143464781 571811388 /nfs/dbraw/zinc/81/13/88/571811388.db2.gz PNNGPPBZXXPBSU-VDTYLAMSSA-N -1 0 144.170 0.886 10 0 ACAERM Cc1cccc([S-])[n+]1[O-] 3593288 571812076 /nfs/dbraw/zinc/81/20/76/571812076.db2.gz OHNOZSBBYIOINT-UHFFFAOYSA-N -1 0 141.195 0.917 10 0 ACAERM Cn1ccn(CCCC(=O)[O-])c1=O 74284091 571812186 /nfs/dbraw/zinc/81/21/86/571812186.db2.gz XOWZDHZSLGFVOP-UHFFFAOYSA-N -1 0 184.195 0.052 10 0 ACAERM COCC(=O)c1ccc(C(=O)[O-])o1 234595230 571812774 /nfs/dbraw/zinc/81/27/74/571812774.db2.gz YIYWTTOPGQURHC-UHFFFAOYSA-N -1 0 184.147 0.807 10 0 ACAERM COC(C)(C)C[C@@H](NC=O)C(=O)[O-] 234595833 571812823 /nfs/dbraw/zinc/81/28/23/571812823.db2.gz GNMKDLPGUAZWRP-ZCFIWIBFSA-N -1 0 189.211 0.001 10 0 ACAERM COCC(C)(C)N/C=C/C(=O)[O-] 234596942 571812861 /nfs/dbraw/zinc/81/28/61/571812861.db2.gz MOWGDOZMZNMWMK-SNAWJCMRSA-N -1 0 173.212 0.599 10 0 ACAERM CCCn1ccn(CC(=O)[O-])c1=O 74284092 571813378 /nfs/dbraw/zinc/81/33/78/571813378.db2.gz SKNXUZSPIJBSTF-UHFFFAOYSA-N -1 0 184.195 0.144 10 0 ACAERM COC(C)(C)C[C@@H](O)S(=O)(=O)[O-] 234603603 571813124 /nfs/dbraw/zinc/81/31/24/571813124.db2.gz FCGLVMZWQLJJEI-YFKPBYRVSA-N -1 0 198.240 0.008 10 0 ACAERM CCn1ccn(CCC(=O)[O-])c1=O 74284084 571813134 /nfs/dbraw/zinc/81/31/34/571813134.db2.gz OYKLHKWBUNNEEZ-UHFFFAOYSA-N -1 0 184.195 0.144 10 0 ACAERM COC1(CN/C=C/C(=O)[O-])CCC1 234602553 571813137 /nfs/dbraw/zinc/81/31/37/571813137.db2.gz RKIDVTXAANUROU-ZZXKWVIFSA-N -1 0 185.223 0.743 10 0 ACAERM Cc1nccc(C(=O)CCC(=O)[O-])n1 74247181 571813175 /nfs/dbraw/zinc/81/31/75/571813175.db2.gz DYULFVZMWNHTRP-UHFFFAOYSA-N -1 0 194.190 0.833 10 0 ACAERM CC[C@@H]1C(=O)OC[C@H]1C(=O)[O-] 3604318 571813374 /nfs/dbraw/zinc/81/33/74/571813374.db2.gz ZJVCDGMQVPAOQV-CRCLSJGQSA-N -1 0 158.153 0.270 10 0 ACAERM O=C([O-])CCC(=O)c1ccncn1 74304275 571813427 /nfs/dbraw/zinc/81/34/27/571813427.db2.gz YQZGCSSWOGGZQG-UHFFFAOYSA-N -1 0 180.163 0.524 10 0 ACAERM CC1(C)O[P@@](=O)([O-])CC1=O 3593247 571813820 /nfs/dbraw/zinc/81/38/20/571813820.db2.gz YMWWFXIUOJXEFF-UHFFFAOYSA-N -1 0 164.097 0.550 10 0 ACAERM C[C@H](C(=O)[O-])[S@](=O)CC1CC1 37922740 571814751 /nfs/dbraw/zinc/81/47/51/571814751.db2.gz AOTHIAOXIKCODX-GCXOYZPQSA-N -1 0 176.237 0.618 10 0 ACAERM Cc1cc2oc(=O)cc([O-])c2c(=O)[nH]1 3947347 571817609 /nfs/dbraw/zinc/81/76/09/571817609.db2.gz XPLMTXAFHYIHSA-UHFFFAOYSA-N -1 0 193.158 0.495 10 0 ACAERM CC(C)[S@](=O)CCC(=O)[O-] 37921902 571815129 /nfs/dbraw/zinc/81/51/29/571815129.db2.gz ZNJGXFYNYMEXOH-JTQLQIEISA-N -1 0 164.226 0.618 10 0 ACAERM CC[C@H](C)[S@@](=O)CC(=O)[O-] 37921690 571815738 /nfs/dbraw/zinc/81/57/38/571815738.db2.gz BRHITDOAVYJFOB-XUOSJQGZSA-N -1 0 164.226 0.618 10 0 ACAERM CC(C)C[S@](=O)CC(=O)[O-] 37921636 571815781 /nfs/dbraw/zinc/81/57/81/571815781.db2.gz HVUDXCXXNSKYET-SNVBAGLBSA-N -1 0 164.226 0.476 10 0 ACAERM CC(C)[S@@](=O)CCC(=O)[O-] 37921901 571815814 /nfs/dbraw/zinc/81/58/14/571815814.db2.gz ZNJGXFYNYMEXOH-SNVBAGLBSA-N -1 0 164.226 0.618 10 0 ACAERM C[C@H]1CCCN1C(=O)/C=C/C(=O)[O-] 37910580 571816336 /nfs/dbraw/zinc/81/63/36/571816336.db2.gz WCEIQKZCHCCHRP-KPJROHGDSA-N -1 0 183.207 0.638 10 0 ACAERM CC[C@H](C)[S@](=O)CC(=O)[O-] 37921692 571816482 /nfs/dbraw/zinc/81/64/82/571816482.db2.gz BRHITDOAVYJFOB-RRAGMBSWSA-N -1 0 164.226 0.618 10 0 ACAERM CC[C@@H](C)[S@@](=O)CC(=O)[O-] 37921689 571817317 /nfs/dbraw/zinc/81/73/17/571817317.db2.gz BRHITDOAVYJFOB-GPXNAGAYSA-N -1 0 164.226 0.618 10 0 ACAERM C[C@@H]1CCCN1C(=O)/C=C/C(=O)[O-] 37910579 571817377 /nfs/dbraw/zinc/81/73/77/571817377.db2.gz WCEIQKZCHCCHRP-SMMXGFFBSA-N -1 0 183.207 0.638 10 0 ACAERM CC(C)C[S@](=O)[C@@H](C)C(=O)[O-] 37922382 571817393 /nfs/dbraw/zinc/81/73/93/571817393.db2.gz ZUNYDRUWLMRQMG-UPONEAKYSA-N -1 0 178.253 0.864 10 0 ACAERM C[C@H](C(=O)[O-])[S@@](=O)CC1CC1 37922738 571817733 /nfs/dbraw/zinc/81/77/33/571817733.db2.gz AOTHIAOXIKCODX-BLTYZCFWSA-N -1 0 176.237 0.618 10 0 ACAERM CC1COP(=O)([O-])OC1 3817682 571818060 /nfs/dbraw/zinc/81/80/60/571818060.db2.gz VOUKCLIJLCHUNH-UHFFFAOYSA-N -1 0 152.086 0.770 10 0 ACAERM CC(C)C[S@@](=O)[C@H](C)C(=O)[O-] 37922383 571818062 /nfs/dbraw/zinc/81/80/62/571818062.db2.gz ZUNYDRUWLMRQMG-KBUNVGBDSA-N -1 0 178.253 0.864 10 0 ACAERM O=P1([O-])CSC1 3957139 571821528 /nfs/dbraw/zinc/82/15/28/571821528.db2.gz DZNCHORQQWFQFG-UHFFFAOYSA-N -1 0 124.101 0.919 10 0 ACAERM C[C@H](C(=O)[O-])[S@@](=O)CC(F)F 37922102 571818297 /nfs/dbraw/zinc/81/82/97/571818297.db2.gz ODYKOQPDPOCSAP-HOKCGOGBSA-N -1 0 186.179 0.473 10 0 ACAERM CC[C@@H](C)[S@](=O)CC(=O)[O-] 37921691 571818346 /nfs/dbraw/zinc/81/83/46/571818346.db2.gz BRHITDOAVYJFOB-FWOIEVBISA-N -1 0 164.226 0.618 10 0 ACAERM CC(C)C[S@@](=O)[C@@H](C)C(=O)[O-] 37922381 571818387 /nfs/dbraw/zinc/81/83/87/571818387.db2.gz ZUNYDRUWLMRQMG-KGFZYKRKSA-N -1 0 178.253 0.864 10 0 ACAERM CC(C)C[S@](=O)[C@H](C)C(=O)[O-] 37922384 571818424 /nfs/dbraw/zinc/81/84/24/571818424.db2.gz ZUNYDRUWLMRQMG-KSBSHMNSSA-N -1 0 178.253 0.864 10 0 ACAERM C[C@H](C(=O)[O-])[S@](=O)CC(F)F 37922104 571818548 /nfs/dbraw/zinc/81/85/48/571818548.db2.gz ODYKOQPDPOCSAP-WQCBKAMWSA-N -1 0 186.179 0.473 10 0 ACAERM CC(C)C[S@@](=O)CC(=O)[O-] 37921635 571818715 /nfs/dbraw/zinc/81/87/15/571818715.db2.gz HVUDXCXXNSKYET-JTQLQIEISA-N -1 0 164.226 0.476 10 0 ACAERM COCCC[S@@](=O)[C@@H](C)C(=O)[O-] 37922099 571818733 /nfs/dbraw/zinc/81/87/33/571818733.db2.gz PHPCIEWJLONTKC-QTTZVWFDSA-N -1 0 194.252 0.245 10 0 ACAERM CC[C@H](CN1CCCC1=O)C(=O)[O-] 75576861 571821649 /nfs/dbraw/zinc/82/16/49/571821649.db2.gz BQBPOYRPQDMJSF-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM O=Cc1ccn(CC(=O)[O-])c1 39057647 571819245 /nfs/dbraw/zinc/81/92/45/571819245.db2.gz CLFMFIUAVMAHOU-UHFFFAOYSA-N -1 0 153.137 0.385 10 0 ACAERM O=c1cc([O-])cnn1-c1ccccc1 3958460 571819331 /nfs/dbraw/zinc/81/93/31/571819331.db2.gz ATRCTIBBBCKDET-UHFFFAOYSA-N -1 0 188.186 0.938 10 0 ACAERM CC[C@@](NC(C)=O)(C(=O)[O-])C1CC1 84877400 571819692 /nfs/dbraw/zinc/81/96/92/571819692.db2.gz RIRSMNPQDLNCKZ-VIFPVBQESA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@@](C(=O)[O-])(C1CC1)N(C)C=O 84877429 571819988 /nfs/dbraw/zinc/81/99/88/571819988.db2.gz FTTFPUIGFBKNSA-VIFPVBQESA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@H](C)CNC(=O)[C@H]1C[C@H]1C(=O)[O-] 251732781 571820535 /nfs/dbraw/zinc/82/05/35/571820535.db2.gz FRPKEWJPIYKIAB-BIIVOSGPSA-N -1 0 199.250 0.869 10 0 ACAERM CCc1[nH]c(C)nc1C(=O)[O-] 39057700 571820716 /nfs/dbraw/zinc/82/07/16/571820716.db2.gz IZRNFZUMZPPRGJ-UHFFFAOYSA-N -1 0 154.169 0.979 10 0 ACAERM Cc1cc(CNC/C=C/C(=O)[O-])no1 235756720 571820805 /nfs/dbraw/zinc/82/08/05/571820805.db2.gz LFVRCNWJBFNCTI-NSCUHMNNSA-N -1 0 196.206 0.713 10 0 ACAERM CC[C@@H](CN1CCCC1=O)C(=O)[O-] 75576859 571821147 /nfs/dbraw/zinc/82/11/47/571821147.db2.gz BQBPOYRPQDMJSF-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H](O)[C@H]1CCOC1 251699864 571821185 /nfs/dbraw/zinc/82/11/85/571821185.db2.gz XFUOYGKMBLYKTE-BKPPORCPSA-N -1 0 188.223 0.495 10 0 ACAERM CC[C@H](C)CNC(=O)[C@@H]1C[C@H]1C(=O)[O-] 251732783 571821295 /nfs/dbraw/zinc/82/12/95/571821295.db2.gz FRPKEWJPIYKIAB-XLPZGREQSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H](O)[C@H]1CCOC1 251699868 571821301 /nfs/dbraw/zinc/82/13/01/571821301.db2.gz XFUOYGKMBLYKTE-FJXKBIBVSA-N -1 0 188.223 0.495 10 0 ACAERM CC[C@](C(=O)[O-])(C1CC1)N(C)C=O 84877427 571821430 /nfs/dbraw/zinc/82/14/30/571821430.db2.gz FTTFPUIGFBKNSA-SECBINFHSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@](NC(C)=O)(C(=O)[O-])C1CC1 84877398 571821504 /nfs/dbraw/zinc/82/15/04/571821504.db2.gz RIRSMNPQDLNCKZ-SECBINFHSA-N -1 0 185.223 0.766 10 0 ACAERM C=CCN(CC=C)C(=O)/C=C\C(=O)[O-] 143548173 571822326 /nfs/dbraw/zinc/82/23/26/571822326.db2.gz YYJMGOUKOXZJPD-WAYWQWQTSA-N -1 0 195.218 0.828 10 0 ACAERM CCn1cnc(C)c1C(=O)[O-] 39057768 571822484 /nfs/dbraw/zinc/82/24/84/571822484.db2.gz IVRLKXWMRLCMPV-UHFFFAOYSA-N -1 0 154.169 0.910 10 0 ACAERM C[C@H]1CCN(N=O)[C@@H]1C(=O)[O-] 39058028 571822939 /nfs/dbraw/zinc/82/29/39/571822939.db2.gz UWQAMJWKWOFWEG-WHFBIAKZSA-N -1 0 158.157 0.463 10 0 ACAERM CCCC1=CC=C(C(=O)[O-])[C@@H](O)[C@H]1O 4262123 571823083 /nfs/dbraw/zinc/82/30/83/571823083.db2.gz IVDTWAWVLYDSAB-DTWKUNHWSA-N -1 0 198.218 0.459 10 0 ACAERM CN(CC(=O)[O-])N1CCCC1 39058067 571823417 /nfs/dbraw/zinc/82/34/17/571823417.db2.gz XEVAOKIHARBRAN-UHFFFAOYSA-N -1 0 158.201 0.014 10 0 ACAERM CC[P@@](=O)([O-])OC 4352613 571823734 /nfs/dbraw/zinc/82/37/34/571823734.db2.gz SMNZHEHSKZSQLM-UHFFFAOYSA-N -1 0 124.076 0.838 10 0 ACAERM C[C@]12CC=C(C(=O)[O-])N1C(=O)C2 39058563 571824011 /nfs/dbraw/zinc/82/40/11/571824011.db2.gz GKCZMRVGWQKVGD-MRVPVSSYSA-N -1 0 167.164 0.350 10 0 ACAERM CC(C)[C@H](SCC(N)=O)C(=O)[O-] 77008689 571824583 /nfs/dbraw/zinc/82/45/83/571824583.db2.gz TULLGMVYTALTMM-LURJTMIESA-N -1 0 191.252 0.314 10 0 ACAERM CC(C)(O)c1c[nH]nc1C(=O)[O-] 39058827 571824602 /nfs/dbraw/zinc/82/46/02/571824602.db2.gz RRBPPZGEFJVIDW-UHFFFAOYSA-N -1 0 170.168 0.335 10 0 ACAERM Cc1cnc(C(=O)[O-])c(N)c1C 39058513 571824678 /nfs/dbraw/zinc/82/46/78/571824678.db2.gz DHZBRLCYBDMIKS-UHFFFAOYSA-N -1 0 166.180 0.979 10 0 ACAERM C[C@@H]1CCN(N=O)[C@@H]1C(=O)[O-] 39058027 571824898 /nfs/dbraw/zinc/82/48/98/571824898.db2.gz UWQAMJWKWOFWEG-UHNVWZDZSA-N -1 0 158.157 0.463 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N(O)N=O 39058265 571825305 /nfs/dbraw/zinc/82/53/05/571825305.db2.gz FLPFGARZSLPXHD-BYPYZUCNSA-N -1 0 162.145 0.468 10 0 ACAERM C[C@@]12CC=C(C(=O)[O-])N1C(=O)C2 39058562 571825346 /nfs/dbraw/zinc/82/53/46/571825346.db2.gz GKCZMRVGWQKVGD-QMMMGPOBSA-N -1 0 167.164 0.350 10 0 ACAERM CN(Br)CC(=O)[O-] 39058701 571825432 /nfs/dbraw/zinc/82/54/32/571825432.db2.gz ZPGAQMYKMUKMOV-UHFFFAOYSA-N -1 0 167.990 0.313 10 0 ACAERM C/C(=C/CNCc1ccon1)C(=O)[O-] 235756954 571825614 /nfs/dbraw/zinc/82/56/14/571825614.db2.gz RRRNMPHEIGFODU-UQCOIBPSSA-N -1 0 196.206 0.795 10 0 ACAERM CC[C@H](CO)CC(=O)[O-] 27998470 571837435 /nfs/dbraw/zinc/83/74/35/571837435.db2.gz LWORUNAJLBJFRG-YFKPBYRVSA-N -1 0 132.159 0.480 10 0 ACAERM Cn1cc(CCCCC(=O)[O-])nn1 78276678 571827244 /nfs/dbraw/zinc/82/72/44/571827244.db2.gz GRRDNOPINFTOHQ-UHFFFAOYSA-N -1 0 183.211 0.613 10 0 ACAERM COC[C@H](C)[N@H+](C)[C@@H](C)c1nnn[n-]1 687802618 571827337 /nfs/dbraw/zinc/82/73/37/571827337.db2.gz GCJSDDLPYDRNMC-BQBZGAKWSA-N -1 0 199.258 0.227 10 0 ACAERM Cc1cc(C(=O)[O-])c(C=O)[nH]1 39062381 571827913 /nfs/dbraw/zinc/82/79/13/571827913.db2.gz JEUYKFMMPUCIIO-UHFFFAOYSA-N -1 0 153.137 0.834 10 0 ACAERM C[C@H](NN1CCCC1)C(=O)[O-] 113708376 571832941 /nfs/dbraw/zinc/83/29/41/571832941.db2.gz WTYDPHLGAWMABS-LURJTMIESA-N -1 0 158.201 0.060 10 0 ACAERM C/C(=C/[P@@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-] 38154642 571832948 /nfs/dbraw/zinc/83/29/48/571832948.db2.gz VLBMUGTZQKDAFN-CLBPYYFESA-N -1 0 193.139 0.550 10 0 ACAERM CCOC[C@@H](C)O[C@@H](C)C(=O)[O-] 78071881 571829887 /nfs/dbraw/zinc/82/98/87/571829887.db2.gz WFTUSQMKPKQNQT-RQJHMYQMSA-N -1 0 176.212 0.901 10 0 ACAERM COP([O-])(=NC(N)=O)OC 4930413 571829966 /nfs/dbraw/zinc/82/99/66/571829966.db2.gz FXHWJKMUMNGYEN-UHFFFAOYSA-N -1 0 168.089 0.056 10 0 ACAERM CC[C@@H](O[C@@H](C)COC)C(=O)[O-] 78521052 571830169 /nfs/dbraw/zinc/83/01/69/571830169.db2.gz OKBQYVSYLHCHIP-NKWVEPMBSA-N -1 0 176.212 0.901 10 0 ACAERM CC[C@H](O[C@@H](C)COC)C(=O)[O-] 78521050 571830470 /nfs/dbraw/zinc/83/04/70/571830470.db2.gz OKBQYVSYLHCHIP-BQBZGAKWSA-N -1 0 176.212 0.901 10 0 ACAERM CC[C@H](O[C@H](C)COC)C(=O)[O-] 78521055 571831655 /nfs/dbraw/zinc/83/16/55/571831655.db2.gz OKBQYVSYLHCHIP-RQJHMYQMSA-N -1 0 176.212 0.901 10 0 ACAERM O=C([O-])/C=C/C=C/CO 5112519 571833213 /nfs/dbraw/zinc/83/32/13/571833213.db2.gz ARNIBUCBGMDXPN-ZPUQHVIOSA-N -1 0 128.127 0.176 10 0 ACAERM CNC(=S)SC 5132974 571832000 /nfs/dbraw/zinc/83/20/00/571832000.db2.gz VSTJXOLPHDGBPA-UHFFFAOYSA-N -1 0 121.230 0.854 10 0 ACAERM O=C1C=C(O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]12 5114081 571832340 /nfs/dbraw/zinc/83/23/40/571832340.db2.gz UITACZFIINUHQR-SPJNRGJMSA-N -1 0 166.176 0.322 10 0 ACAERM Cn1nnnc1C1=C(C(=O)[O-])CCC1 687834216 571832358 /nfs/dbraw/zinc/83/23/58/571832358.db2.gz LONICSMWDNHWDQ-UHFFFAOYSA-N -1 0 194.194 0.232 10 0 ACAERM O=S(=O)([O-])CCCF 5113372 571832422 /nfs/dbraw/zinc/83/24/22/571832422.db2.gz JHODGINZNYIFEH-UHFFFAOYSA-N -1 0 142.151 0.234 10 0 ACAERM O=C([O-])C1(c2ccccc2)OCCO1 5064372 571832543 /nfs/dbraw/zinc/83/25/43/571832543.db2.gz XCXKGPJZGLCUNG-UHFFFAOYSA-N -1 0 194.186 0.971 10 0 ACAERM O=C([O-])C(F)(F)OC(F)F 5131686 571832768 /nfs/dbraw/zinc/83/27/68/571832768.db2.gz ULBQFKMBPFATJA-UHFFFAOYSA-N -1 0 162.038 0.903 10 0 ACAERM CC(C)(O)[C@H](F)C(=O)[O-] 78749551 571833165 /nfs/dbraw/zinc/83/31/65/571833165.db2.gz BPAVPWCRWRTHOJ-GSVOUGTGSA-N -1 0 136.122 0.180 10 0 ACAERM O=NSCC(=O)[O-] 5112773 571833895 /nfs/dbraw/zinc/83/38/95/571833895.db2.gz GWLFFJKFPZWJKP-UHFFFAOYSA-N -1 0 121.117 0.486 10 0 ACAERM CCCn1cncc1CC(=O)[O-] 78675768 571834153 /nfs/dbraw/zinc/83/41/53/571834153.db2.gz BICHGCLJNYSNED-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM CCOC(=O)C1N=NC(CC)=C1[O-] 5159404 571834286 /nfs/dbraw/zinc/83/42/86/571834286.db2.gz KLOBVTDDPASBBQ-UHFFFAOYSA-N -1 0 184.195 0.854 10 0 ACAERM C[C@@H](NN1CCCC1)C(=O)[O-] 113708375 571834425 /nfs/dbraw/zinc/83/44/25/571834425.db2.gz WTYDPHLGAWMABS-ZCFIWIBFSA-N -1 0 158.201 0.060 10 0 ACAERM [O-]c1nnn2ccccc12 26049870 571834650 /nfs/dbraw/zinc/83/46/50/571834650.db2.gz PCLRPWQARBMWHX-UHFFFAOYSA-N -1 0 135.126 0.435 10 0 ACAERM CC(C)[C@@H](CO)CC(=O)[O-] 27998951 571834858 /nfs/dbraw/zinc/83/48/58/571834858.db2.gz HANLPTNWOHPPBT-ZCFIWIBFSA-N -1 0 146.186 0.726 10 0 ACAERM CCn1cncc1CCC(=O)[O-] 84887985 571834978 /nfs/dbraw/zinc/83/49/78/571834978.db2.gz NSPAQXSTCRTHSA-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM C/C(=C/[P@@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-] 38154641 571834996 /nfs/dbraw/zinc/83/49/96/571834996.db2.gz VLBMUGTZQKDAFN-XUELKZDXSA-N -1 0 193.139 0.550 10 0 ACAERM CC[C@H](C)N1C(=O)CC[C@H]1C(=O)[O-] 5184967 571835031 /nfs/dbraw/zinc/83/50/31/571835031.db2.gz AZAFZSZKCMUKBI-BQBZGAKWSA-N -1 0 185.223 0.861 10 0 ACAERM C[C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 214557636 571835714 /nfs/dbraw/zinc/83/57/14/571835714.db2.gz IJSSIWVKSLAJCJ-PHDIDXHHSA-N -1 0 189.211 0.289 10 0 ACAERM C[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 214557581 571835830 /nfs/dbraw/zinc/83/58/30/571835830.db2.gz IJSSIWVKSLAJCJ-NTSWFWBYSA-N -1 0 189.211 0.289 10 0 ACAERM CC(C)[C@H](CO)CC(=O)[O-] 27998956 571836944 /nfs/dbraw/zinc/83/69/44/571836944.db2.gz HANLPTNWOHPPBT-LURJTMIESA-N -1 0 146.186 0.726 10 0 ACAERM CC1=CCO[C@]1(C)C(=O)[O-] 38233925 571837360 /nfs/dbraw/zinc/83/73/60/571837360.db2.gz ZLNUFKGXWCRINS-ZETCQYMHSA-N -1 0 142.154 0.806 10 0 ACAERM O=C([S-])c1c[nH]cn1 38233841 571837921 /nfs/dbraw/zinc/83/79/21/571837921.db2.gz UUKFQKOPXUZHHW-UHFFFAOYSA-N -1 0 128.156 0.480 10 0 ACAERM CO[P@@](=O)([O-])CC(C)=O 5369191 571837945 /nfs/dbraw/zinc/83/79/45/571837945.db2.gz LAAZIZCOBOBXHQ-UHFFFAOYSA-N -1 0 152.086 0.407 10 0 ACAERM C=C(NC(=O)c1ccccn1)C(=O)[O-] 38234906 571838318 /nfs/dbraw/zinc/83/83/18/571838318.db2.gz XWAMIYVUBVHYKQ-UHFFFAOYSA-N -1 0 192.174 0.410 10 0 ACAERM CC(C)[C@@H]1O[C@H]1C(=O)[O-] 38265199 571838710 /nfs/dbraw/zinc/83/87/10/571838710.db2.gz MDYNFDNMBSYTPZ-CRCLSJGQSA-N -1 0 130.143 0.494 10 0 ACAERM CNC(=S)S/C=C/C(=O)[O-] 5353611 571838733 /nfs/dbraw/zinc/83/87/33/571838733.db2.gz WRCGVYDOIDAXLM-NSCUHMNNSA-N -1 0 177.250 0.822 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](O)[C@@H]1CCCCO1 143750843 571838889 /nfs/dbraw/zinc/83/88/89/571838889.db2.gz QQILSLRMIRAGME-FXQIFTODSA-N -1 0 188.223 0.637 10 0 ACAERM CO[C@@](F)(C(=O)[O-])C(F)(F)F 38251328 571838980 /nfs/dbraw/zinc/83/89/80/571838980.db2.gz FVFNJRUHXHUZRC-VKHMYHEASA-N -1 0 176.065 0.946 10 0 ACAERM CC(C)[C@H]1O[C@@H]1C(=O)[O-] 38265201 571839147 /nfs/dbraw/zinc/83/91/47/571839147.db2.gz MDYNFDNMBSYTPZ-UHNVWZDZSA-N -1 0 130.143 0.494 10 0 ACAERM CC(C)[C@@H]1O[C@@H]1C(=O)[O-] 38265203 571839245 /nfs/dbraw/zinc/83/92/45/571839245.db2.gz MDYNFDNMBSYTPZ-WHFBIAKZSA-N -1 0 130.143 0.494 10 0 ACAERM O=C([O-])C[C@H]1CC=C[C@H]1CO 38292767 571842167 /nfs/dbraw/zinc/84/21/67/571842167.db2.gz GYZLELXIQDELFA-RQJHMYQMSA-N -1 0 156.181 0.646 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCCNC1=O 38251493 571839574 /nfs/dbraw/zinc/83/95/74/571839574.db2.gz WLRCLFKGLPOIKI-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H]1CC(=O)O[C@]1(C)C(=O)[O-] 38251060 571839879 /nfs/dbraw/zinc/83/98/79/571839879.db2.gz YZSAAFPSSTZXMN-FFWSUHOLSA-N -1 0 158.153 0.413 10 0 ACAERM CCc1n[n-]c(=NN)s1 5599584 571840025 /nfs/dbraw/zinc/84/00/25/571840025.db2.gz XVDDGCIIUDCQMW-UHFFFAOYSA-N -1 0 144.203 0.386 10 0 ACAERM O=c1cc(CC2CC2)[n-]nc1O 206407464 571840029 /nfs/dbraw/zinc/84/00/29/571840029.db2.gz WEPLZOHZMRRBOD-UHFFFAOYSA-N -1 0 166.180 0.016 10 0 ACAERM CO[C@](F)(C(=O)[O-])C(F)(F)F 38251329 571840081 /nfs/dbraw/zinc/84/00/81/571840081.db2.gz FVFNJRUHXHUZRC-GSVOUGTGSA-N -1 0 176.065 0.946 10 0 ACAERM CC(C)[C@H]1O[C@H]1C(=O)[O-] 38265197 571840187 /nfs/dbraw/zinc/84/01/87/571840187.db2.gz MDYNFDNMBSYTPZ-RFZPGFLSSA-N -1 0 130.143 0.494 10 0 ACAERM CCOC(=O)C(C(=O)[O-])=C(C)C 34589174 571840562 /nfs/dbraw/zinc/84/05/62/571840562.db2.gz FUZUXNBLGKOOTQ-UHFFFAOYSA-N -1 0 172.180 0.971 10 0 ACAERM O=c1[n-]c(=O)c(-c2cccs2)n[nH]1 5594875 571840840 /nfs/dbraw/zinc/84/08/40/571840840.db2.gz DMLJWAKNASIKEM-UHFFFAOYSA-N -1 0 195.203 0.599 10 0 ACAERM O=C([O-])CCC1=CCCNC1=O 38312319 571841017 /nfs/dbraw/zinc/84/10/17/571841017.db2.gz AHWGHXGIIVAZOK-UHFFFAOYSA-N -1 0 169.180 0.298 10 0 ACAERM C[C@@H]1C=C[C@@H]2COC(=O)[C@@H]2[C@@H]1C(=O)[O-] 38338185 571844187 /nfs/dbraw/zinc/84/41/87/571844187.db2.gz RWDXHRNUDNBBLT-XUTVFYLZSA-N -1 0 196.202 0.682 10 0 ACAERM CCCCC1=C([O-])COC1=O 5510556 571841498 /nfs/dbraw/zinc/84/14/98/571841498.db2.gz QROZYNGGDFZDRU-LURJTMIESA-N -1 0 156.181 0.919 10 0 ACAERM CCCCc1c([O-])[nH]c(=O)[nH]c1=O 5467957 571841506 /nfs/dbraw/zinc/84/15/06/571841506.db2.gz BRJLJKRCUICTCM-UHFFFAOYSA-N -1 0 184.195 0.111 10 0 ACAERM NC(=O)CCn1cccc1C(=O)[O-] 84888479 571841794 /nfs/dbraw/zinc/84/17/94/571841794.db2.gz NEVXGUOJNBEWJA-UHFFFAOYSA-N -1 0 182.179 0.062 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(O)CCCOC1 70018231 571845259 /nfs/dbraw/zinc/84/52/59/571845259.db2.gz DIBOUINIHSHFMB-HTRCEHHLSA-N -1 0 174.196 0.249 10 0 ACAERM COC(C)(C)C[C@H](NC=O)C(=O)[O-] 234642840 571845295 /nfs/dbraw/zinc/84/52/95/571845295.db2.gz GNMKDLPGUAZWRP-LURJTMIESA-N -1 0 189.211 0.001 10 0 ACAERM O=C([O-])c1cccn1CCCO 84888459 571842049 /nfs/dbraw/zinc/84/20/49/571842049.db2.gz ZFMAVYRVVVTXGK-UHFFFAOYSA-N -1 0 169.180 0.569 10 0 ACAERM CN(C)C(=O)c1cccn1CC(=O)[O-] 84888531 571842136 /nfs/dbraw/zinc/84/21/36/571842136.db2.gz SOBIKLNILIHPMV-UHFFFAOYSA-N -1 0 196.206 0.275 10 0 ACAERM COC(=O)[C@H]1CCC=C1C(=O)[O-] 38282316 571842232 /nfs/dbraw/zinc/84/22/32/571842232.db2.gz WQQCQAXUVIPLKS-LURJTMIESA-N -1 0 170.164 0.580 10 0 ACAERM NC(=O)C=C([O-])c1cccs1 38301601 571842313 /nfs/dbraw/zinc/84/23/13/571842313.db2.gz ODMPKWOWCNJWBP-UHFFFAOYSA-N -1 0 169.205 0.806 10 0 ACAERM CC(C)(C(=O)[O-])[C@@]1(O)CCCOC1 70018254 571842517 /nfs/dbraw/zinc/84/25/17/571842517.db2.gz CMJLFKHDMXJKOK-SECBINFHSA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])[C@@]1(CO)CCCc2ccoc21 38293069 571842606 /nfs/dbraw/zinc/84/26/06/571842606.db2.gz BYWTVZKPUTXESR-SNVBAGLBSA-N -1 0 196.202 0.931 10 0 ACAERM CO[C@@H](C(C)C)[C@H](O)C(=O)[O-] 38338425 571843022 /nfs/dbraw/zinc/84/30/22/571843022.db2.gz MHXYEQWGXREZIA-WDSKDSINSA-N -1 0 162.185 0.103 10 0 ACAERM Cc1csc2[nH]c(=O)n([O-])c(=O)c12 28351648 571843591 /nfs/dbraw/zinc/84/35/91/571843591.db2.gz VCPLNXWOFQOPTD-UHFFFAOYSA-N -1 0 198.203 0.297 10 0 ACAERM O=C([O-])C(F)(F)[C@@]1(O)CCCOC1 70018246 571843656 /nfs/dbraw/zinc/84/36/56/571843656.db2.gz XUTOMFLWEVCONX-ZCFIWIBFSA-N -1 0 196.149 0.248 10 0 ACAERM Cn1nnnc1[C@@H]1CCC[C@@H]1C(=O)[O-] 687852127 571843658 /nfs/dbraw/zinc/84/36/58/571843658.db2.gz OZPGKNJAGASKDD-RITPCOANSA-N -1 0 196.210 0.178 10 0 ACAERM CC(C)(C(=O)[O-])[C@]1(O)CCCOC1 70018251 571843883 /nfs/dbraw/zinc/84/38/83/571843883.db2.gz CMJLFKHDMXJKOK-VIFPVBQESA-N -1 0 188.223 0.639 10 0 ACAERM CC(=O)N[C@@H]1C[C@H](C(=O)[O-])C1(C)C 38338756 571843949 /nfs/dbraw/zinc/84/39/49/571843949.db2.gz IBTGEOTZZQDPGQ-RNFRBKRXSA-N -1 0 185.223 0.622 10 0 ACAERM CC[C@@H]1CCN(C(C)=O)[C@H]1C(=O)[O-] 38325093 571843988 /nfs/dbraw/zinc/84/39/88/571843988.db2.gz RXNOBVYEOYSCSU-HTQZYQBOSA-N -1 0 185.223 0.718 10 0 ACAERM O=C([O-])C[C@H]1CCCC(=O)O1 38324853 571843994 /nfs/dbraw/zinc/84/39/94/571843994.db2.gz BNIGQMJUDQGVBJ-RXMQYKEDSA-N -1 0 158.153 0.557 10 0 ACAERM Cn1nnnc1[C@H]1CCC[C@H]1C(=O)[O-] 687852113 571844021 /nfs/dbraw/zinc/84/40/21/571844021.db2.gz OZPGKNJAGASKDD-NTSWFWBYSA-N -1 0 196.210 0.178 10 0 ACAERM Cc1cnc(=O)n2c(C)n[n-]c12 38324877 571844131 /nfs/dbraw/zinc/84/41/31/571844131.db2.gz CIRRIEOABGRXMW-UHFFFAOYSA-N -1 0 164.168 0.447 10 0 ACAERM CCCC[C@@H](C(=O)[O-])c1nnnn1C 687852271 571844417 /nfs/dbraw/zinc/84/44/17/571844417.db2.gz PVUHURAHSSAGEP-ZCFIWIBFSA-N -1 0 198.226 0.569 10 0 ACAERM C[C@@H](C(=O)[O-])[C@]1(O)CCCOC1 70018225 571845120 /nfs/dbraw/zinc/84/51/20/571845120.db2.gz DIBOUINIHSHFMB-XPUUQOCRSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@]1(O)CCCOC1 70018230 571845364 /nfs/dbraw/zinc/84/53/64/571845364.db2.gz DIBOUINIHSHFMB-POYBYMJQSA-N -1 0 174.196 0.249 10 0 ACAERM CCCC[C@H](C(=O)[O-])c1nnnn1C 687852269 571845415 /nfs/dbraw/zinc/84/54/15/571845415.db2.gz PVUHURAHSSAGEP-LURJTMIESA-N -1 0 198.226 0.569 10 0 ACAERM Cn1nnnc1[C@@H]1CCC[C@H]1C(=O)[O-] 687852121 571845448 /nfs/dbraw/zinc/84/54/48/571845448.db2.gz OZPGKNJAGASKDD-PHDIDXHHSA-N -1 0 196.210 0.178 10 0 ACAERM CC[C@H](CCO)C(=O)[O-] 38433657 571845604 /nfs/dbraw/zinc/84/56/04/571845604.db2.gz QFZLUQQCLPDEIL-RXMQYKEDSA-N -1 0 132.159 0.480 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)CCCOC1 70018228 571845674 /nfs/dbraw/zinc/84/56/74/571845674.db2.gz DIBOUINIHSHFMB-SVRRBLITSA-N -1 0 174.196 0.249 10 0 ACAERM CN(C(=O)C(=O)[O-])c1cccc(O)c1 234229681 571845680 /nfs/dbraw/zinc/84/56/80/571845680.db2.gz CXAVJZYRLHDZHG-UHFFFAOYSA-N -1 0 195.174 0.440 10 0 ACAERM Cn1nnnc1[C@H]1CCC[C@@H]1C(=O)[O-] 687852131 571845684 /nfs/dbraw/zinc/84/56/84/571845684.db2.gz OZPGKNJAGASKDD-WDSKDSINSA-N -1 0 196.210 0.178 10 0 ACAERM C[C@H](C(=O)[O-])N1OCCCC1=O 38392021 571845779 /nfs/dbraw/zinc/84/57/79/571845779.db2.gz AWKWYOIYBIGRRR-RXMQYKEDSA-N -1 0 173.168 0.014 10 0 ACAERM O=C([O-])[C@@H]1[NH2+]CCCc2c1o[n-]c2=O 38416627 571845821 /nfs/dbraw/zinc/84/58/21/571845821.db2.gz UPDCUBRAXUVPSE-RXMQYKEDSA-N -1 0 198.178 0.042 10 0 ACAERM O=C([O-])[C@H]1[C@H]2CCC(=O)[C@H]21 38391897 571845829 /nfs/dbraw/zinc/84/58/29/571845829.db2.gz JUIOQBDYJXJVSZ-FUTKDDECSA-N -1 0 140.138 0.296 10 0 ACAERM CC(C)[C@H](F)C(=O)C(=O)[O-] 38433738 571845838 /nfs/dbraw/zinc/84/58/38/571845838.db2.gz MTDHDYOSFBLIQD-BYPYZUCNSA-N -1 0 148.133 0.634 10 0 ACAERM CC(C)Cc1c([O-])c(=O)c1=O 38415843 571845901 /nfs/dbraw/zinc/84/59/01/571845901.db2.gz DDTFLOFQZYMEMO-UHFFFAOYSA-N -1 0 154.165 0.187 10 0 ACAERM CN(C(=O)C(=O)[O-])c1ccc(O)cc1 234229630 571845980 /nfs/dbraw/zinc/84/59/80/571845980.db2.gz QDRJJBDOQCTJPZ-UHFFFAOYSA-N -1 0 195.174 0.440 10 0 ACAERM O=C([O-])C(F)(F)[C@]1(O)CCCOC1 70018249 571846004 /nfs/dbraw/zinc/84/60/04/571846004.db2.gz XUTOMFLWEVCONX-LURJTMIESA-N -1 0 196.149 0.248 10 0 ACAERM CC(C)[C@@H](F)C(=O)C(=O)[O-] 38433739 571846084 /nfs/dbraw/zinc/84/60/84/571846084.db2.gz MTDHDYOSFBLIQD-SCSAIBSYSA-N -1 0 148.133 0.634 10 0 ACAERM CC[C@@H](CCO)C(=O)[O-] 38433656 571846480 /nfs/dbraw/zinc/84/64/80/571846480.db2.gz QFZLUQQCLPDEIL-YFKPBYRVSA-N -1 0 132.159 0.480 10 0 ACAERM CN1C(=O)c2c(N)ccc(O)c2C1=O 38416459 571846666 /nfs/dbraw/zinc/84/66/66/571846666.db2.gz AZDSEFWBGLLYNU-UHFFFAOYSA-N -1 0 192.174 0.200 10 0 ACAERM C[C@H]1O[C@H]1/C=C/C(=O)[O-] 5763963 571846968 /nfs/dbraw/zinc/84/69/68/571846968.db2.gz BCLFGOVHRPDSPY-ZRUBAPSRSA-N -1 0 128.127 0.415 10 0 ACAERM CN(C(=O)C(=O)[O-])c1ccncc1 234229730 571847154 /nfs/dbraw/zinc/84/71/54/571847154.db2.gz PUMPHRSSGQNKJE-UHFFFAOYSA-N -1 0 180.163 0.129 10 0 ACAERM O=C([O-])[C@H]1[NH2+]CCCc2c1o[n-]c2=O 38416628 571847486 /nfs/dbraw/zinc/84/74/86/571847486.db2.gz UPDCUBRAXUVPSE-YFKPBYRVSA-N -1 0 198.178 0.042 10 0 ACAERM CC(C)[C@H]1OCC[C@H](C(=O)[O-])O1 28535726 571847680 /nfs/dbraw/zinc/84/76/80/571847680.db2.gz YISVORXJNBFEMJ-SVRRBLITSA-N -1 0 174.196 0.859 10 0 ACAERM C/C(=C/CNN(C)C)C(=O)[O-] 234235022 571847693 /nfs/dbraw/zinc/84/76/93/571847693.db2.gz CHEOGNBXZBMUHE-XQRVVYSFSA-N -1 0 158.201 0.084 10 0 ACAERM CC(C)[C@H]1OCC[C@@H](C(=O)[O-])O1 28535721 571848837 /nfs/dbraw/zinc/84/88/37/571848837.db2.gz YISVORXJNBFEMJ-XPUUQOCRSA-N -1 0 174.196 0.859 10 0 ACAERM C/C(=C\C(=O)[O-])CNN(C)C 234235901 571849471 /nfs/dbraw/zinc/84/94/71/571849471.db2.gz LNPYAOIYOARWCI-GQCTYLIASA-N -1 0 158.201 0.084 10 0 ACAERM O=[P@@]1([O-])CC[C@@H](O)C1 38522601 571849490 /nfs/dbraw/zinc/84/94/90/571849490.db2.gz LZPKLCRHKFGGRH-SCSAIBSYSA-N -1 0 136.087 0.021 10 0 ACAERM O=[P@@]1([O-])CC[C@H](O)C1 38522603 571849632 /nfs/dbraw/zinc/84/96/32/571849632.db2.gz LZPKLCRHKFGGRH-BYPYZUCNSA-N -1 0 136.087 0.021 10 0 ACAERM CC(C)[C@@H]1OCC[C@@H](C(=O)[O-])O1 28535718 571850168 /nfs/dbraw/zinc/85/01/68/571850168.db2.gz YISVORXJNBFEMJ-POYBYMJQSA-N -1 0 174.196 0.859 10 0 ACAERM CC(C)[C@@H]1OCC[C@H](C(=O)[O-])O1 28535723 571850253 /nfs/dbraw/zinc/85/02/53/571850253.db2.gz YISVORXJNBFEMJ-HTRCEHHLSA-N -1 0 174.196 0.859 10 0 ACAERM CC[C@@H]1C[C@H]1n1c([O-])cc(=O)[nH]c1=O 233922491 571852021 /nfs/dbraw/zinc/85/20/21/571852021.db2.gz LMWKZXHBWKXFTK-PHDIDXHHSA-N -1 0 196.206 0.213 10 0 ACAERM O=C([O-])CCn1cccc(O)c1=O 38434408 571850410 /nfs/dbraw/zinc/85/04/10/571850410.db2.gz CXWMOVBTGQUVHZ-UHFFFAOYSA-N -1 0 183.163 0.029 10 0 ACAERM CC1=CSC2=NC(=O)[N-]NC2=N1 38434371 571850479 /nfs/dbraw/zinc/85/04/79/571850479.db2.gz XETMLLMRYKXXHH-UHFFFAOYSA-N -1 0 182.208 0.619 10 0 ACAERM COC(=O)CCn1cnc(C(=O)[O-])c1 234647029 571850630 /nfs/dbraw/zinc/85/06/30/571850630.db2.gz OPCBSIJVECZDML-UHFFFAOYSA-N -1 0 198.178 0.144 10 0 ACAERM C[C@@H]1C[C@H](O)SC(=S)[N-]1 196102054 571859926 /nfs/dbraw/zinc/85/99/26/571859926.db2.gz VUNRKVNHXQAXRN-QWWZWVQMSA-N -1 0 163.267 0.705 10 0 ACAERM CCCCOC(=O)CC(=O)[O-] 113328116 571861625 /nfs/dbraw/zinc/86/16/25/571861625.db2.gz GVISTWYZTBOUJA-UHFFFAOYSA-N -1 0 160.169 0.804 10 0 ACAERM Cn1nccc1C(=O)C=CO 379315311 571850769 /nfs/dbraw/zinc/85/07/69/571850769.db2.gz AROCNSNCRHMDCM-HYXAFXHYSA-N -1 0 152.153 0.675 10 0 ACAERM CC[C@@H]1C[C@@H]1n1c([O-])cc(=O)[nH]c1=O 233924803 571850776 /nfs/dbraw/zinc/85/07/76/571850776.db2.gz LMWKZXHBWKXFTK-RITPCOANSA-N -1 0 196.206 0.213 10 0 ACAERM C[C@@H](CC(N)=O)n1cnc(C(=O)[O-])c1 300720629 571850909 /nfs/dbraw/zinc/85/09/09/571850909.db2.gz CFHNJCDQFHTEFK-YFKPBYRVSA-N -1 0 197.194 0.018 10 0 ACAERM O=S(=O)([O-])N[C@H]1CCCSC1 5898236 571851237 /nfs/dbraw/zinc/85/12/37/571851237.db2.gz GREIWJODZCGLLG-YFKPBYRVSA-N -1 0 197.281 0.274 10 0 ACAERM CCc1[nH]oc(=O)c1CCC(=O)[O-] 250141524 571851283 /nfs/dbraw/zinc/85/12/83/571851283.db2.gz UTIOLSDUIOXXSS-UHFFFAOYSA-N -1 0 185.179 0.960 10 0 ACAERM O=C([O-])C[C@@H]1CCCC(=O)O1 38582627 571851331 /nfs/dbraw/zinc/85/13/31/571851331.db2.gz BNIGQMJUDQGVBJ-YFKPBYRVSA-N -1 0 158.153 0.557 10 0 ACAERM O=C([O-])CCN1CC2CC(C2)C1=O 108336046 571851412 /nfs/dbraw/zinc/85/14/12/571851412.db2.gz JUXVJQUORKIYPG-UHFFFAOYSA-N -1 0 183.207 0.330 10 0 ACAERM CCc1oncc1CC(=O)[O-] 38582500 571851518 /nfs/dbraw/zinc/85/15/18/571851518.db2.gz KKYPEWPVHZCNJK-UHFFFAOYSA-N -1 0 155.153 0.864 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]2O[C@H]2C1 38665198 571851622 /nfs/dbraw/zinc/85/16/22/571851622.db2.gz OXQXGKNECHBVMO-JKUQZMGJSA-N -1 0 142.154 0.639 10 0 ACAERM O=P([O-])([O-])OC[C@@H]1CCCO1 5849638 571851678 /nfs/dbraw/zinc/85/16/78/571851678.db2.gz UICJTXWOLHIBBO-YFKPBYRVSA-N -1 0 182.112 0.275 10 0 ACAERM O=c1cc(Br)ccn1[O-] 38584064 571851690 /nfs/dbraw/zinc/85/16/90/571851690.db2.gz JKFHYQMFYCGEHF-UHFFFAOYSA-N -1 0 189.996 0.848 10 0 ACAERM COC(C)(C)C[C@H](O)S(=O)(=O)[O-] 234648582 571851781 /nfs/dbraw/zinc/85/17/81/571851781.db2.gz FCGLVMZWQLJJEI-RXMQYKEDSA-N -1 0 198.240 0.008 10 0 ACAERM O=C([O-])c1cc(CO)ns1 38540786 571851844 /nfs/dbraw/zinc/85/18/44/571851844.db2.gz QBPWTMKTJMXENY-UHFFFAOYSA-N -1 0 159.166 0.334 10 0 ACAERM CC(C)c1ncn(CCC(=O)[O-])n1 108336214 571852047 /nfs/dbraw/zinc/85/20/47/571852047.db2.gz ZRZDAHBTDDSENU-UHFFFAOYSA-N -1 0 183.211 0.876 10 0 ACAERM O=C([O-])CC(=O)N1CC[C@H](C2CC2)C1 400022773 571855005 /nfs/dbraw/zinc/85/50/05/571855005.db2.gz DECOMNOTHCJXBL-QMMMGPOBSA-N -1 0 197.234 0.720 10 0 ACAERM CC(F)(F)C(=O)C(=O)[O-] 38582235 571852169 /nfs/dbraw/zinc/85/21/69/571852169.db2.gz IMPNZVQVPHFWLY-UHFFFAOYSA-N -1 0 138.069 0.295 10 0 ACAERM O=C([O-])C[C@H]1C=CC[C@H]1CO 38582533 571852557 /nfs/dbraw/zinc/85/25/57/571852557.db2.gz COGSDMZNZUIQPX-RQJHMYQMSA-N -1 0 156.181 0.646 10 0 ACAERM C=COC(=O)C/C=C/C(=O)[O-] 113319953 571852619 /nfs/dbraw/zinc/85/26/19/571852619.db2.gz VQDOHHQQJAZYAQ-ONEGZZNKSA-N -1 0 156.137 0.704 10 0 ACAERM CCO[C@H](CC(=O)[O-])Cn1cnnc1 301040984 571852682 /nfs/dbraw/zinc/85/26/82/571852682.db2.gz ZEZQHKWCLPLFLA-SSDOTTSWSA-N -1 0 199.210 0.158 10 0 ACAERM CC[C@@H]1CCC[C@]1(O)S(=O)(=O)[O-] 233920250 571852838 /nfs/dbraw/zinc/85/28/38/571852838.db2.gz UYZBBAJBOCZISM-RQJHMYQMSA-N -1 0 194.252 0.773 10 0 ACAERM CC(C)(F)C(=O)C(=O)[O-] 38582222 571852880 /nfs/dbraw/zinc/85/28/80/571852880.db2.gz DMRUBVAMBIDWIA-UHFFFAOYSA-N -1 0 134.106 0.388 10 0 ACAERM CCO[C@@H](CC(=O)[O-])Cn1cnnc1 301040985 571853002 /nfs/dbraw/zinc/85/30/02/571853002.db2.gz ZEZQHKWCLPLFLA-ZETCQYMHSA-N -1 0 199.210 0.158 10 0 ACAERM C[C@H](CC(N)=O)n1cnc(C(=O)[O-])c1 300720628 571853034 /nfs/dbraw/zinc/85/30/34/571853034.db2.gz CFHNJCDQFHTEFK-RXMQYKEDSA-N -1 0 197.194 0.018 10 0 ACAERM CC[P@@](C)(=O)[O-] 5955504 571853231 /nfs/dbraw/zinc/85/32/31/571853231.db2.gz NXHKQBCTZHECQF-UHFFFAOYSA-N -1 0 108.077 0.907 10 0 ACAERM C[C@]1(C(=O)[O-])CCCCS1(=O)=O 214690931 571853289 /nfs/dbraw/zinc/85/32/89/571853289.db2.gz ZHPNNQZJTFFKHW-SSDOTTSWSA-N -1 0 192.236 0.428 10 0 ACAERM CCO[C@@H](CC(=O)[O-])C[NH+]1CC=CC1 301041014 571853435 /nfs/dbraw/zinc/85/34/35/571853435.db2.gz ZFPUFKYYQSBGMN-VIFPVBQESA-N -1 0 199.250 0.738 10 0 ACAERM Cc1c([O-])c(C=O)c(O)c(C=O)c1O 28641591 571853566 /nfs/dbraw/zinc/85/35/66/571853566.db2.gz OHHGMFYKHOCZJZ-UHFFFAOYSA-N -1 0 196.158 0.737 10 0 ACAERM CC[C@H]1C(=O)OC[C@@H]1CC(=O)[O-] 5923521 571853688 /nfs/dbraw/zinc/85/36/88/571853688.db2.gz AQARPLAIJXEEPY-NTSWFWBYSA-N -1 0 172.180 0.660 10 0 ACAERM Cc1cc(O)c([O-])[nH]c1=O 38788652 571853911 /nfs/dbraw/zinc/85/39/11/571853911.db2.gz FRJPMPHSBXEJSF-UHFFFAOYSA-N -1 0 141.126 0.095 10 0 in-vitro ACAERM CC(C)C(CO)=C1OC([O-])=NC1=O 38761149 571854059 /nfs/dbraw/zinc/85/40/59/571854059.db2.gz XNAVYZIDOMUZIG-AATRIKPKSA-N -1 0 185.179 0.155 10 0 ACAERM COC(C)(C)[C@H](C)[C@@](C)(O)C(=O)[O-] 301042019 571854243 /nfs/dbraw/zinc/85/42/43/571854243.db2.gz ZQOBPOGUDQPKRH-IMTBSYHQSA-N -1 0 190.239 0.883 10 0 ACAERM CCO[C@@H](CNC(C)=O)CC(=O)[O-] 301042666 571854425 /nfs/dbraw/zinc/85/44/25/571854425.db2.gz ZZXBCSHCYVRBTM-SSDOTTSWSA-N -1 0 189.211 0.002 10 0 ACAERM CNC(=O)c1cccc(C(=O)[O-])c1N 38761623 571854461 /nfs/dbraw/zinc/85/44/61/571854461.db2.gz JBZRTQFQIJUNLM-UHFFFAOYSA-N -1 0 194.190 0.327 10 0 ACAERM CC[C@@H]1C[C@@H]1N1C[C@@H](C(=O)[O-])CC1=O 233930087 571854462 /nfs/dbraw/zinc/85/44/62/571854462.db2.gz QWYKHFWBMDWMHH-CSMHCCOUSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])CC(=O)N1CC[C@@H](C2CC2)C1 400022772 571854683 /nfs/dbraw/zinc/85/46/83/571854683.db2.gz DECOMNOTHCJXBL-MRVPVSSYSA-N -1 0 197.234 0.720 10 0 ACAERM CC(C)C[C@H](O)[P@@](=O)([O-])O 5962835 571854825 /nfs/dbraw/zinc/85/48/25/571854825.db2.gz AIJCQEYSBDDMHQ-RXMQYKEDSA-N -1 0 168.129 0.529 10 0 ACAERM COC(C)(C)[C@@H](C)[C@@](C)(O)C(=O)[O-] 301042018 571854999 /nfs/dbraw/zinc/85/49/99/571854999.db2.gz ZQOBPOGUDQPKRH-HZGVNTEJSA-N -1 0 190.239 0.883 10 0 ACAERM N[C@H](C(=O)[O-])c1cc(Cl)no1 38671738 571854966 /nfs/dbraw/zinc/85/49/66/571854966.db2.gz HDMGARRNSQCIBQ-BYPYZUCNSA-N -1 0 176.559 0.412 10 0 ACAERM CSc1nnsc1C(=O)[O-] 5919132 571855268 /nfs/dbraw/zinc/85/52/68/571855268.db2.gz LAMAGZSYXNFTIO-UHFFFAOYSA-N -1 0 176.222 0.958 10 0 ACAERM CC[C@@H]1CCC[C@@]1(O)S(=O)(=O)[O-] 233926384 571855395 /nfs/dbraw/zinc/85/53/95/571855395.db2.gz UYZBBAJBOCZISM-RNFRBKRXSA-N -1 0 194.252 0.773 10 0 ACAERM COC(C)(C)[C@@H](C)[C@](C)(O)C(=O)[O-] 301042020 571855466 /nfs/dbraw/zinc/85/54/66/571855466.db2.gz ZQOBPOGUDQPKRH-MUWHJKNJSA-N -1 0 190.239 0.883 10 0 ACAERM N[C@@H](C(=O)[O-])c1cc(Cl)no1 38671741 571855502 /nfs/dbraw/zinc/85/55/02/571855502.db2.gz HDMGARRNSQCIBQ-SCSAIBSYSA-N -1 0 176.559 0.412 10 0 ACAERM COC(C)(C)[C@H](C)[C@](C)(O)C(=O)[O-] 301042021 571855701 /nfs/dbraw/zinc/85/57/01/571855701.db2.gz ZQOBPOGUDQPKRH-RCOVLWMOSA-N -1 0 190.239 0.883 10 0 ACAERM CC[C@@H]1C[C@@H]1n1c([O-])cc(=O)[nH]c1=O 233928901 571855721 /nfs/dbraw/zinc/85/57/21/571855721.db2.gz OHJWUDXZKIRAIQ-RITPCOANSA-N -1 0 196.206 0.253 10 0 ACAERM CCO[C@H](CNC(C)=O)CC(=O)[O-] 301042667 571855887 /nfs/dbraw/zinc/85/58/87/571855887.db2.gz ZZXBCSHCYVRBTM-ZETCQYMHSA-N -1 0 189.211 0.002 10 0 ACAERM Cc1ncc(/C=C(\N)C(=O)[O-])s1 687863819 571856284 /nfs/dbraw/zinc/85/62/84/571856284.db2.gz QKKFIAJFKBNUQY-KXFIGUGUSA-N -1 0 184.220 0.836 10 0 ACAERM CC(C)c1c([O-])c(=O)c1=O 38809901 571856551 /nfs/dbraw/zinc/85/65/51/571856551.db2.gz RMANDMMQUFAWSX-UHFFFAOYSA-N -1 0 140.138 0.112 10 0 ACAERM C[C@H]1OCc2c(C(=O)[O-])n[nH]c21 28948757 571856789 /nfs/dbraw/zinc/85/67/89/571856789.db2.gz MCHKCWAUKAOUQC-GSVOUGTGSA-N -1 0 168.152 0.699 10 0 ACAERM O=C([O-])Cc1cn2nccc2[nH]c1=O 250158111 571856801 /nfs/dbraw/zinc/85/68/01/571856801.db2.gz FRPTUSYZMKGHSS-UHFFFAOYSA-N -1 0 193.162 0.062 10 0 ACAERM CS(=O)(=O)c1cc(O)ccc1[O-] 38845993 571857132 /nfs/dbraw/zinc/85/71/32/571857132.db2.gz MBRMYZHVEXFNCU-UHFFFAOYSA-N -1 0 188.204 0.501 10 0 ACAERM Cc1nn(C)c(C)c1N[C@@H](C)C(=O)[O-] 6068825 571857432 /nfs/dbraw/zinc/85/74/32/571857432.db2.gz DUIJZZQKCXIQSH-LURJTMIESA-N -1 0 197.238 0.922 10 0 ACAERM O=C([O-])[C@@H]1CC=CC[C@H]1CO 196117276 571857925 /nfs/dbraw/zinc/85/79/25/571857925.db2.gz LJEMETTWYBQBGE-NKWVEPMBSA-N -1 0 156.181 0.646 10 0 ACAERM O=c1nc[n-]c2c1sc1nc[nH]c12 38811977 571858367 /nfs/dbraw/zinc/85/83/67/571858367.db2.gz BJKWTASGLCRGDX-UHFFFAOYSA-N -1 0 192.203 0.861 10 0 ACAERM O=C([O-])[C@@H]1CC=CC[C@@H]1CO 196117289 571858606 /nfs/dbraw/zinc/85/86/06/571858606.db2.gz LJEMETTWYBQBGE-RNFRBKRXSA-N -1 0 156.181 0.646 10 0 ACAERM O=C([O-])[C@H]1CC=CC[C@H]1CO 196117270 571858613 /nfs/dbraw/zinc/85/86/13/571858613.db2.gz LJEMETTWYBQBGE-BQBZGAKWSA-N -1 0 156.181 0.646 10 0 ACAERM C[Si](C)(C)[C@H](O)C(=O)[O-] 196104026 571858664 /nfs/dbraw/zinc/85/86/64/571858664.db2.gz WPJLGJJXQRYSJZ-YFKPBYRVSA-N -1 0 148.234 0.309 10 0 ACAERM C[Si](C)(C)[C@@H](O)C(=O)[O-] 196104033 571858715 /nfs/dbraw/zinc/85/87/15/571858715.db2.gz WPJLGJJXQRYSJZ-RXMQYKEDSA-N -1 0 148.234 0.309 10 0 ACAERM CN1C(=O)CCSC[C@@H]1C(=O)[O-] 214562186 571858838 /nfs/dbraw/zinc/85/88/38/571858838.db2.gz HLAYUXWPEGRCKH-RXMQYKEDSA-N -1 0 189.236 0.035 10 0 ACAERM CCO[P@@](=O)([O-])OCCO 196108088 571858887 /nfs/dbraw/zinc/85/88/87/571858887.db2.gz NOSWYJWHPRQNQX-UHFFFAOYSA-N -1 0 170.101 0.132 10 0 ACAERM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1CO 196117331 571859029 /nfs/dbraw/zinc/85/90/29/571859029.db2.gz AJRZFZKKKGRKLQ-CWKFCGSDSA-N -1 0 168.192 0.502 10 0 ACAERM O=C([O-])[C@H]1CC=CC[C@@H]1CO 196117283 571859002 /nfs/dbraw/zinc/85/90/02/571859002.db2.gz LJEMETTWYBQBGE-RQJHMYQMSA-N -1 0 156.181 0.646 10 0 ACAERM C[C@@H]1C[C@@H](O)[N-]C(=S)S1 196102026 571859088 /nfs/dbraw/zinc/85/90/88/571859088.db2.gz CQTOQNXQBPDEQP-QWWZWVQMSA-N -1 0 163.267 0.705 10 0 ACAERM C[C@@H]1C[C@H](O)[N-]C(=S)S1 196102014 571859120 /nfs/dbraw/zinc/85/91/20/571859120.db2.gz CQTOQNXQBPDEQP-DMTCNVIQSA-N -1 0 163.267 0.705 10 0 ACAERM CC[C@@H]1OCC[C@@H]1C(=O)[N-]C#N 233936684 571859221 /nfs/dbraw/zinc/85/92/21/571859221.db2.gz DNVRQPOARVYPFS-BQBZGAKWSA-N -1 0 168.196 0.399 10 0 ACAERM Nc1ccc(CCC(=O)[O-])cc1O 38863383 571859623 /nfs/dbraw/zinc/85/96/23/571859623.db2.gz DRTPTSXMFXHULX-UHFFFAOYSA-N -1 0 181.191 0.992 10 0 ACAERM CN1C[C@H](C(=O)[O-])SCCC1=O 214562271 571859676 /nfs/dbraw/zinc/85/96/76/571859676.db2.gz KFVLUNZLPNVLFG-RXMQYKEDSA-N -1 0 189.236 0.035 10 0 ACAERM C[C@@H]1C[C@@H](O)SC(=S)[N-]1 196102069 571859758 /nfs/dbraw/zinc/85/97/58/571859758.db2.gz VUNRKVNHXQAXRN-DMTCNVIQSA-N -1 0 163.267 0.705 10 0 ACAERM C[C@]1(C(=O)[O-])C=CCO1 38886589 571860081 /nfs/dbraw/zinc/86/00/81/571860081.db2.gz MYIFNLUWMKJMDY-ZCFIWIBFSA-N -1 0 128.127 0.416 10 0 ACAERM C[C@H]1CSc2c1[nH]c(=O)[nH]c2=O 38870490 571860148 /nfs/dbraw/zinc/86/01/48/571860148.db2.gz GGNNODHPIYFMNX-VKHMYHEASA-N -1 0 184.220 0.272 10 0 ACAERM CCCC(=O)NC[P@@](=O)([O-])O 38875294 571860331 /nfs/dbraw/zinc/86/03/31/571860331.db2.gz TYOSWVAWOIBHHD-UHFFFAOYSA-N -1 0 181.128 0.038 10 0 ACAERM C[C@@]1(C(=O)[O-])C=CCO1 38886591 571860344 /nfs/dbraw/zinc/86/03/44/571860344.db2.gz MYIFNLUWMKJMDY-LURJTMIESA-N -1 0 128.127 0.416 10 0 ACAERM O=S(=O)([O-])CN1CCCCC1 38865542 571860412 /nfs/dbraw/zinc/86/04/12/571860412.db2.gz XPZWNIXACVBLAK-UHFFFAOYSA-N -1 0 179.241 0.318 10 0 ACAERM Cc1noc(=NN(C)C)[n-]1 234248632 571860438 /nfs/dbraw/zinc/86/04/38/571860438.db2.gz BMEPNWPBPXHPSR-UHFFFAOYSA-N -1 0 142.162 0.267 10 0 ACAERM C[C@@H]1CSc2c1[nH]c(=O)[nH]c2=O 38870489 571860533 /nfs/dbraw/zinc/86/05/33/571860533.db2.gz GGNNODHPIYFMNX-GSVOUGTGSA-N -1 0 184.220 0.272 10 0 ACAERM CN1C(=O)c2cc(N)c(O)cc2C1=O 38866148 571860554 /nfs/dbraw/zinc/86/05/54/571860554.db2.gz ICCSYLMANLHWLE-UHFFFAOYSA-N -1 0 192.174 0.200 10 0 ACAERM O=S(=O)([O-])c1ccc2nccn2c1 6184625 571860817 /nfs/dbraw/zinc/86/08/17/571860817.db2.gz LWMSBEGKABUUHS-UHFFFAOYSA-N -1 0 198.203 0.581 10 0 ACAERM CN1C(=O)CCSC[C@H]1C(=O)[O-] 214562134 571861241 /nfs/dbraw/zinc/86/12/41/571861241.db2.gz HLAYUXWPEGRCKH-YFKPBYRVSA-N -1 0 189.236 0.035 10 0 ACAERM CN(N=O)c1nc2ncnc-2c(O)[n-]1 38890852 571861912 /nfs/dbraw/zinc/86/19/12/571861912.db2.gz ZVDGRXZBAUHUII-UHFFFAOYSA-N -1 0 194.154 0.176 10 0 ACAERM C[C@@H](O)[C@@H](C)OC(=O)CCC(=O)[O-] 144626825 571862597 /nfs/dbraw/zinc/86/25/97/571862597.db2.gz WVMURRCWDZPUCY-PHDIDXHHSA-N -1 0 190.195 0.164 10 0 ACAERM CC[C@@H]1C[C@H]1n1c([O-])cc(=O)[nH]c1=O 233934363 571862600 /nfs/dbraw/zinc/86/26/00/571862600.db2.gz OHJWUDXZKIRAIQ-PHDIDXHHSA-N -1 0 196.206 0.253 10 0 ACAERM C[C@@H]1C[C@H](NS(=O)(=O)[O-])CS1 6250729 571862952 /nfs/dbraw/zinc/86/29/52/571862952.db2.gz LWAGUMMFHBDGKQ-UHNVWZDZSA-N -1 0 197.281 0.273 10 0 ACAERM C[C@H]1C[C@@H](NS(=O)(=O)[O-])CS1 6253824 571863217 /nfs/dbraw/zinc/86/32/17/571863217.db2.gz LWAGUMMFHBDGKQ-CRCLSJGQSA-N -1 0 197.281 0.273 10 0 ACAERM O=C([O-])[C@@H](CO)c1ccc(O)cc1 144704230 571863247 /nfs/dbraw/zinc/86/32/47/571863247.db2.gz KDNVHMPPUPGRQS-QMMMGPOBSA-N -1 0 182.175 0.553 10 0 ACAERM Cc1cc(C)n(C(=O)/C=C/C(=O)[O-])n1 6203122 571863568 /nfs/dbraw/zinc/86/35/68/571863568.db2.gz TUBOYDSWJDGXHB-ONEGZZNKSA-N -1 0 194.190 0.781 10 0 ACAERM CCOCCCC(=O)C(=O)[O-] 144812686 571863740 /nfs/dbraw/zinc/86/37/40/571863740.db2.gz BVURCUSSBRHNQY-UHFFFAOYSA-N -1 0 160.169 0.457 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](F)[C@@H](O)C1 38916075 571863796 /nfs/dbraw/zinc/86/37/96/571863796.db2.gz KLBVOVIWDIORQL-SRQIZXRXSA-N -1 0 162.160 0.570 10 0 ACAERM O=C([O-])Cn1ncc2ccc(O)cc21 250186460 571863900 /nfs/dbraw/zinc/86/39/00/571863900.db2.gz GVRRKFKIBOCKSW-UHFFFAOYSA-N -1 0 192.174 0.827 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2CN(c3ccon3)C[C@H]21 250184665 571864100 /nfs/dbraw/zinc/86/41/00/571864100.db2.gz SHUGDMWBZQAZAO-BDINMYNLSA-N -1 0 194.190 0.441 10 0 ACAERM C[C@H]1C[C@H](NS(=O)(=O)[O-])CS1 6253795 571864631 /nfs/dbraw/zinc/86/46/31/571864631.db2.gz LWAGUMMFHBDGKQ-WHFBIAKZSA-N -1 0 197.281 0.273 10 0 ACAERM CCCCN/C=C/C(=O)[O-] 138970390 571865106 /nfs/dbraw/zinc/86/51/06/571865106.db2.gz SOPNERMWBOJFTQ-GQCTYLIASA-N -1 0 143.186 0.974 10 0 ACAERM Cc1c(N)cccc1S(=O)(=O)[O-] 2379279 571865028 /nfs/dbraw/zinc/86/50/28/571865028.db2.gz KEISVHMIDOVJRP-UHFFFAOYSA-N -1 0 187.220 0.824 10 0 ACAERM O=C([O-])c1cc2ncnn2nc1Cl 38951057 571865400 /nfs/dbraw/zinc/86/54/00/571865400.db2.gz JZDQUXWPHUHOFW-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM O=c1c(CO)coc2cc([O-])ccc12 38973856 571865894 /nfs/dbraw/zinc/86/58/94/571865894.db2.gz ULOIMQNXRZOTAX-UHFFFAOYSA-N -1 0 192.170 0.991 10 0 ACAERM COCCONCCCCC(=O)[O-] 234667302 571866130 /nfs/dbraw/zinc/86/61/30/571866130.db2.gz KAOSNUKQAZXZSZ-UHFFFAOYSA-N -1 0 191.227 0.409 10 0 ACAERM COCCONC/C=C(/C)C(=O)[O-] 234666124 571866139 /nfs/dbraw/zinc/86/61/39/571866139.db2.gz DEJIPELGMNYUDJ-CLTKARDFSA-N -1 0 189.211 0.185 10 0 ACAERM [O-]C1=NNC(c2ccccc2)=CN1 6344122 571866193 /nfs/dbraw/zinc/86/61/93/571866193.db2.gz ZAUNGROEAKMPNS-UHFFFAOYSA-N -1 0 175.191 0.802 10 0 ACAERM C[C@H](O)Cc1n[n-]c(=S)o1 139032430 571866516 /nfs/dbraw/zinc/86/65/16/571866516.db2.gz CSIVCBUJDUWMNI-VKHMYHEASA-N -1 0 160.198 0.655 10 0 ACAERM Cc1ccnn2cc(C(=O)[O-])nc12 38949814 571866577 /nfs/dbraw/zinc/86/65/77/571866577.db2.gz QNKCAJBMSUQOAX-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM COCCONC/C(C)=C/C(=O)[O-] 234666772 571866776 /nfs/dbraw/zinc/86/67/76/571866776.db2.gz QJRVAUNCZBRZAY-FNORWQNLSA-N -1 0 189.211 0.185 10 0 ACAERM C/C=C\[C@](C)(O)CC(=O)[O-] 205599013 571866797 /nfs/dbraw/zinc/86/67/97/571866797.db2.gz FAJDUXRZYHSZDJ-AVALRIAPSA-N -1 0 144.170 0.788 10 0 ACAERM NC(=O)CS[C@H]1CC[C@H]1C(=O)[O-] 300741936 571866805 /nfs/dbraw/zinc/86/68/05/571866805.db2.gz BAFKDIDPAWIVRO-UHNVWZDZSA-N -1 0 189.236 0.068 10 0 ACAERM NC(=O)CS[C@@H]1CC[C@H]1C(=O)[O-] 300741935 571866847 /nfs/dbraw/zinc/86/68/47/571866847.db2.gz BAFKDIDPAWIVRO-RFZPGFLSSA-N -1 0 189.236 0.068 10 0 ACAERM C/C=C\[C@@](C)(O)CC(=O)[O-] 205599034 571866903 /nfs/dbraw/zinc/86/69/03/571866903.db2.gz FAJDUXRZYHSZDJ-KFOINNEUSA-N -1 0 144.170 0.788 10 0 ACAERM C[C@]12CCO[C@@H]1[C@@H](C(=O)[O-])C2 713127589 571867052 /nfs/dbraw/zinc/86/70/52/571867052.db2.gz JNHSLTLDKDDYFN-SHYZEUOFSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@]12CCO[C@H]1[C@H](C(=O)[O-])C2 713127587 571867312 /nfs/dbraw/zinc/86/73/12/571867312.db2.gz JNHSLTLDKDDYFN-GKROBHDKSA-N -1 0 156.181 0.886 10 0 ACAERM CC(C)(C)S[C@@H](CO)C(=O)[O-] 139059173 571867391 /nfs/dbraw/zinc/86/73/91/571867391.db2.gz SHELSFJZVQHOJO-YFKPBYRVSA-N -1 0 178.253 0.964 10 0 ACAERM CC(C)N1C=C(C(=O)[O-])CCC1=O 38996181 571867399 /nfs/dbraw/zinc/86/73/99/571867399.db2.gz JNVDPXWLOYCSNM-UHFFFAOYSA-N -1 0 183.207 0.986 10 0 ACAERM NC(=O)CS[C@H]1CC[C@@H]1C(=O)[O-] 300741937 571867441 /nfs/dbraw/zinc/86/74/41/571867441.db2.gz BAFKDIDPAWIVRO-WHFBIAKZSA-N -1 0 189.236 0.068 10 0 ACAERM C[C@]12CCO[C@@H]1[C@H](C(=O)[O-])C2 713127583 571867474 /nfs/dbraw/zinc/86/74/74/571867474.db2.gz JNHSLTLDKDDYFN-ATRFCDNQSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@H]1CSC(=S)[N-][C@@H]1O 196121848 571870078 /nfs/dbraw/zinc/87/00/78/571870078.db2.gz WKRMIUNUDGSROC-IUYQGCFVSA-N -1 0 163.267 0.562 10 0 ACAERM C[C@@H]1CC[C@@H](O)[C@H](C(=O)[O-])C1 6488422 571870085 /nfs/dbraw/zinc/87/00/85/571870085.db2.gz RTKVUEGGVXTJTB-FSDSQADBSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])[C@H]1CC=CC[C@H]2CC(=O)N21 39017764 571870090 /nfs/dbraw/zinc/87/00/90/571870090.db2.gz NXHWBJSGGRUMJT-NKWVEPMBSA-N -1 0 181.191 0.391 10 0 ACAERM O=[P@]([O-])(O)/C=C/CCO 29403327 571867810 /nfs/dbraw/zinc/86/78/10/571867810.db2.gz BPBYQBMBVVDOEI-DUXPYHPUSA-N -1 0 152.086 0.060 10 0 ACAERM C[C@@H](O)Cc1n[n-]c(=S)o1 139032546 571867820 /nfs/dbraw/zinc/86/78/20/571867820.db2.gz CSIVCBUJDUWMNI-GSVOUGTGSA-N -1 0 160.198 0.655 10 0 ACAERM O=C([O-])[C@@H]1Oc2ccccc2[S@]1=O 139062554 571867886 /nfs/dbraw/zinc/86/78/86/571867886.db2.gz MLFLRJRPOLFPDK-OQPBUACISA-N -1 0 198.199 0.597 10 0 ACAERM CC(C)(ON1CCOCC1)C(=O)[O-] 38996363 571868217 /nfs/dbraw/zinc/86/82/17/571868217.db2.gz JHYADAUWJCQNPF-UHFFFAOYSA-N -1 0 189.211 0.113 10 0 ACAERM Cc1c(CO)c[n+]([O-])c(C)c1[O-] 687806413 571868412 /nfs/dbraw/zinc/86/84/12/571868412.db2.gz LYVDEHJEGASRJI-UHFFFAOYSA-N -1 0 169.180 0.135 10 0 ACAERM CCCCNc1ccn([O-])c(=O)n1 38996182 571868485 /nfs/dbraw/zinc/86/84/85/571868485.db2.gz QXNKASXOZMVHKV-UHFFFAOYSA-N -1 0 183.211 0.693 10 0 ACAERM COCC[C@H](C)N/C=C/C(=O)[O-] 234665218 571868542 /nfs/dbraw/zinc/86/85/42/571868542.db2.gz DGOXVPCQLCMSQT-MZTFZBDOSA-N -1 0 173.212 0.599 10 0 ACAERM C[C@@H](O)CC(C)(C)S(=O)(=O)[O-] 6491588 571872153 /nfs/dbraw/zinc/87/21/53/571872153.db2.gz JDNAULWEMJJGOW-RXMQYKEDSA-N -1 0 182.241 0.424 10 0 ACAERM O=C([O-])[C@@H]1Oc2ccccc2[S@@]1=O 139062667 571868691 /nfs/dbraw/zinc/86/86/91/571868691.db2.gz MLFLRJRPOLFPDK-AMIZOPFISA-N -1 0 198.199 0.597 10 0 ACAERM O=C([O-])c1csc(F)n1 139071653 571872161 /nfs/dbraw/zinc/87/21/61/571872161.db2.gz ALHCIGPKWPNDNF-UHFFFAOYSA-N -1 0 147.130 0.980 10 0 ACAERM NC(=O)CS[C@@H]1CC[C@@H]1C(=O)[O-] 300741934 571869046 /nfs/dbraw/zinc/86/90/46/571869046.db2.gz BAFKDIDPAWIVRO-CRCLSJGQSA-N -1 0 189.236 0.068 10 0 ACAERM C[C@]12CCO[C@H]1[C@@H](C(=O)[O-])C2 713127591 571869181 /nfs/dbraw/zinc/86/91/81/571869181.db2.gz JNHSLTLDKDDYFN-VMHSAVOQSA-N -1 0 156.181 0.886 10 0 ACAERM Cc1ccc(Cc2n[nH]c(=O)[n-]2)cc1 6522525 571869423 /nfs/dbraw/zinc/86/94/23/571869423.db2.gz RXGQWFHUPPCICS-UHFFFAOYSA-N -1 0 189.218 0.997 10 0 ACAERM O=C([O-])c1c(O)cncc1O 6524172 571869937 /nfs/dbraw/zinc/86/99/37/571869937.db2.gz PJXTUHUVFKNZEM-UHFFFAOYSA-N -1 0 155.109 0.191 10 0 ACAERM C[C@@H]1CSC(=S)[N-][C@H]1O 196121854 571869983 /nfs/dbraw/zinc/86/99/83/571869983.db2.gz WKRMIUNUDGSROC-DMTCNVIQSA-N -1 0 163.267 0.562 10 0 ACAERM CSC(=S)N[C@H](C)C(=O)[O-] 39017726 571869998 /nfs/dbraw/zinc/86/99/98/571869998.db2.gz HMGRQYDFKKGIGH-GSVOUGTGSA-N -1 0 179.266 0.697 10 0 ACAERM O=c1cc([O-])c2ccncc2o1 6584996 571870234 /nfs/dbraw/zinc/87/02/34/571870234.db2.gz WXCIAPJITMHGEG-UHFFFAOYSA-N -1 0 163.132 0.894 10 0 ACAERM O=C([O-])[C@@H]1CC=CC[C@@H]2CC(=O)N12 39017767 571870372 /nfs/dbraw/zinc/87/03/72/571870372.db2.gz NXHWBJSGGRUMJT-RQJHMYQMSA-N -1 0 181.191 0.391 10 0 ACAERM COCCCc1ncc(CO)c(=O)[nH]1 300740068 571870449 /nfs/dbraw/zinc/87/04/49/571870449.db2.gz MXRFRHJAUCDWHQ-UHFFFAOYSA-N -1 0 198.222 0.254 10 0 ACAERM O=C([O-])[C@@H]1CC=CC[C@H]2CC(=O)N21 39017765 571870533 /nfs/dbraw/zinc/87/05/33/571870533.db2.gz NXHWBJSGGRUMJT-BQBZGAKWSA-N -1 0 181.191 0.391 10 0 ACAERM CCNC(=O)CS[C@@H](F)C(=O)[O-] 300742392 571870588 /nfs/dbraw/zinc/87/05/88/571870588.db2.gz BFBPGMZOLSQWKY-RXMQYKEDSA-N -1 0 195.215 0.236 10 0 ACAERM C[C@]1(C(=O)[O-])CC=CC[S@@]1=O 39017614 571870751 /nfs/dbraw/zinc/87/07/51/571870751.db2.gz QUEILYLQFDYCIN-RDDDGLTNSA-N -1 0 174.221 0.538 10 0 ACAERM CC1=C(C)C[S@](=O)[C@@H](C(=O)[O-])C1 39039012 571870790 /nfs/dbraw/zinc/87/07/90/571870790.db2.gz UUXFCTURVCLONT-JMCQJSRRSA-N -1 0 188.248 0.928 10 0 ACAERM C[C@]1(O)CCSC(=S)[N-]1 196121899 571870842 /nfs/dbraw/zinc/87/08/42/571870842.db2.gz FOHZGTCHXUWEHD-YFKPBYRVSA-N -1 0 163.267 0.706 10 0 ACAERM CCNC(=O)CS[C@H](F)C(=O)[O-] 300742393 571870892 /nfs/dbraw/zinc/87/08/92/571870892.db2.gz BFBPGMZOLSQWKY-YFKPBYRVSA-N -1 0 195.215 0.236 10 0 ACAERM C[C@H]1OC(C)(C(=O)[O-])O[C@@H]1C 6488831 571870905 /nfs/dbraw/zinc/87/09/05/571870905.db2.gz SWNQQEKUBGWZBA-RFZPGFLSSA-N -1 0 160.169 0.611 10 0 ACAERM O=C([O-])[C@H]1CC=CC[C@@H]2CC(=O)N21 39017766 571871227 /nfs/dbraw/zinc/87/12/27/571871227.db2.gz NXHWBJSGGRUMJT-RNFRBKRXSA-N -1 0 181.191 0.391 10 0 ACAERM C[C@]1(CCCF)OC(=O)[N-]C1=O 6499724 571871562 /nfs/dbraw/zinc/87/15/62/571871562.db2.gz GMVPOZTZYFWLHF-SSDOTTSWSA-N -1 0 175.159 0.761 10 0 ACAERM C[C@@H]1CSC(=S)[N-][C@@H]1O 196121840 571871592 /nfs/dbraw/zinc/87/15/92/571871592.db2.gz WKRMIUNUDGSROC-QWWZWVQMSA-N -1 0 163.267 0.562 10 0 ACAERM C[C@@H]1OC(C)(C(=O)[O-])O[C@H]1C 6495384 571871662 /nfs/dbraw/zinc/87/16/62/571871662.db2.gz SWNQQEKUBGWZBA-WHFBIAKZSA-N -1 0 160.169 0.611 10 0 ACAERM C[S@](=O)C=C([O-])c1cnccn1 6519924 571871809 /nfs/dbraw/zinc/87/18/09/571871809.db2.gz JZWHDWGNBKDTRV-GFCCVEGCSA-N -1 0 184.220 0.038 10 0 ACAERM C[C@H]1CSC(=S)[N-][C@H]1O 196121858 571871852 /nfs/dbraw/zinc/87/18/52/571871852.db2.gz WKRMIUNUDGSROC-IMJSIDKUSA-N -1 0 163.267 0.562 10 0 ACAERM COCC[C@@H](C)N/C=C/C(=O)[O-] 234670469 571871874 /nfs/dbraw/zinc/87/18/74/571871874.db2.gz DGOXVPCQLCMSQT-OHCKJTPYSA-N -1 0 173.212 0.599 10 0 ACAERM O=C([O-])C12CC(C[C@@H]1O)C2 139085391 571872006 /nfs/dbraw/zinc/87/20/06/571872006.db2.gz ATMANCXNHDMURX-DGLNKRQFSA-N -1 0 142.154 0.232 10 0 ACAERM C[C@@H]1CC[C@H](O)[C@H](C(=O)[O-])C1 6488386 571872232 /nfs/dbraw/zinc/87/22/32/571872232.db2.gz RTKVUEGGVXTJTB-QYNIQEEDSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@]1(CCCF)OC(=O)[N-]C1=O 6491066 571872395 /nfs/dbraw/zinc/87/23/95/571872395.db2.gz GMVPOZTZYFWLHF-ZETCQYMHSA-N -1 0 175.159 0.761 10 0 ACAERM O=NN1C[C@@H](F)C[C@H]1C(=O)[O-] 39058320 571872420 /nfs/dbraw/zinc/87/24/20/571872420.db2.gz SFZQBHXPXLGKFM-IMJSIDKUSA-N -1 0 162.120 0.165 10 0 ACAERM O=NN1C[C@H](F)C[C@H]1C(=O)[O-] 39058321 571872583 /nfs/dbraw/zinc/87/25/83/571872583.db2.gz SFZQBHXPXLGKFM-DMTCNVIQSA-N -1 0 162.120 0.165 10 0 ACAERM C=C(NC(=O)C(F)(F)F)C(=O)[O-] 139070096 571872594 /nfs/dbraw/zinc/87/25/94/571872594.db2.gz HDJNMBFPAALTIW-UHFFFAOYSA-N -1 0 183.085 0.263 10 0 ACAERM C[C@@]1(O)CCSC(=S)[N-]1 196121904 571872311 /nfs/dbraw/zinc/87/23/11/571872311.db2.gz FOHZGTCHXUWEHD-RXMQYKEDSA-N -1 0 163.267 0.706 10 0 ACAERM CC(C)(C(=O)[O-])n1nncc1Cl 214580553 571872318 /nfs/dbraw/zinc/87/23/18/571872318.db2.gz ZAWSHFZTBXCLEQ-UHFFFAOYSA-N -1 0 189.602 0.751 10 0 ACAERM CN(C)C(=O)CS[C@@H](F)C(=O)[O-] 300747739 571872884 /nfs/dbraw/zinc/87/28/84/571872884.db2.gz DMQNAJZXSVZSFX-RXMQYKEDSA-N -1 0 195.215 0.188 10 0 ACAERM Cc1nn2nc(C(=O)[O-])cc2[nH]1 39058515 571873182 /nfs/dbraw/zinc/87/31/82/571873182.db2.gz POHNYKNNWZWDBH-UHFFFAOYSA-N -1 0 166.140 0.064 10 0 ACAERM CN(C)NCc1ncccc1C(=O)[O-] 300748712 571873212 /nfs/dbraw/zinc/87/32/12/571873212.db2.gz JPJIVCHYVGCRFF-UHFFFAOYSA-N -1 0 195.222 0.346 10 0 ACAERM COC[C@@H](C)O[C@H](C)CC(=O)[O-] 234672377 571873388 /nfs/dbraw/zinc/87/33/88/571873388.db2.gz BYUZYALNVSMVOP-RNFRBKRXSA-N -1 0 176.212 0.901 10 0 ACAERM Cc1cnc(=O)[n-]c1F 39052139 571873489 /nfs/dbraw/zinc/87/34/89/571873489.db2.gz VETNVRMLXCOWKZ-UHFFFAOYSA-N -1 0 128.106 0.217 10 0 ACAERM C[C@H](SCC(N)=O)[C@H](C)C(=O)[O-] 300748788 571874128 /nfs/dbraw/zinc/87/41/28/571874128.db2.gz FHDVWSLCAAEHNO-WHFBIAKZSA-N -1 0 191.252 0.314 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)SCC(N)=O 300748785 571874234 /nfs/dbraw/zinc/87/42/34/571874234.db2.gz FHDVWSLCAAEHNO-RFZPGFLSSA-N -1 0 191.252 0.314 10 0 ACAERM C[C@@](C/C=C/Cl)(C(N)=O)C(=O)[O-] 235394191 571874246 /nfs/dbraw/zinc/87/42/46/571874246.db2.gz GNPUUGILIDVAHP-NUOXCJHRSA-N -1 0 191.614 0.705 10 0 ACAERM CN(C)C(=O)CS[C@H](F)C(=O)[O-] 300747741 571874487 /nfs/dbraw/zinc/87/44/87/571874487.db2.gz DMQNAJZXSVZSFX-YFKPBYRVSA-N -1 0 195.215 0.188 10 0 ACAERM COCC(=O)CCCC(=O)[O-] 68735395 571874493 /nfs/dbraw/zinc/87/44/93/571874493.db2.gz OCXDOZLXZIHWDG-UHFFFAOYSA-N -1 0 160.169 0.457 10 0 ACAERM C/C(=C\CSCC(N)=O)C(=O)[O-] 300741307 571874501 /nfs/dbraw/zinc/87/45/01/571874501.db2.gz APLBDCNAKFJXDT-GORDUTHDSA-N -1 0 189.236 0.236 10 0 ACAERM Cc1n[nH]c2cc(C(=O)[O-])nn12 39058514 571874587 /nfs/dbraw/zinc/87/45/87/571874587.db2.gz FYZWVXOSZJQJTQ-UHFFFAOYSA-N -1 0 166.140 0.064 10 0 ACAERM Cc1c(N)c(C(=O)[O-])n(C)c1C 39058653 571874619 /nfs/dbraw/zinc/87/46/19/571874619.db2.gz DXHHDMSNYDEELP-UHFFFAOYSA-N -1 0 168.196 0.922 10 0 ACAERM CCSCC[C@@H]1OC(=O)[N-]C1=O 301047078 571874788 /nfs/dbraw/zinc/87/47/88/571874788.db2.gz YRRQSQNVRNCIQL-YFKPBYRVSA-N -1 0 189.236 0.765 10 0 ACAERM CCc1ncc(F)c(=O)[n-]1 39052474 571874802 /nfs/dbraw/zinc/87/48/02/571874802.db2.gz LLUXOSQJIACHOJ-UHFFFAOYSA-N -1 0 142.133 0.471 10 0 ACAERM CCC(=S)N[C@@H](C)C(=O)[O-] 39058224 571874821 /nfs/dbraw/zinc/87/48/21/571874821.db2.gz WGZASLDDSBVRPT-BYPYZUCNSA-N -1 0 161.226 0.787 10 0 ACAERM C[C@@H](SCC(N)=O)[C@H](C)C(=O)[O-] 300748783 571874842 /nfs/dbraw/zinc/87/48/42/571874842.db2.gz FHDVWSLCAAEHNO-CRCLSJGQSA-N -1 0 191.252 0.314 10 0 ACAERM OCc1ncccc1[S-] 39050020 571874935 /nfs/dbraw/zinc/87/49/35/571874935.db2.gz JWLMCEGFIJBZQH-UHFFFAOYSA-N -1 0 141.195 0.863 10 0 ACAERM COCC(C)(C)n1cnc(C(=O)[O-])c1 300749773 571874952 /nfs/dbraw/zinc/87/49/52/571874952.db2.gz QVBKUXNNGRJZOA-UHFFFAOYSA-N -1 0 198.222 0.963 10 0 ACAERM COC[C@@H](C)O[C@@H](C)CC(=O)[O-] 234671740 571875011 /nfs/dbraw/zinc/87/50/11/571875011.db2.gz BYUZYALNVSMVOP-NKWVEPMBSA-N -1 0 176.212 0.901 10 0 ACAERM COCCON[C@@H]1CC[C@H]1C(=O)[O-] 234677446 571875546 /nfs/dbraw/zinc/87/55/46/571875546.db2.gz NDNKNBDBITUJBO-RNFRBKRXSA-N -1 0 189.211 0.017 10 0 ACAERM COCCON[C@@H](C(=O)[O-])C1CC1 234678792 571875535 /nfs/dbraw/zinc/87/55/35/571875535.db2.gz MJIXHZYBBLSKLD-SSDOTTSWSA-N -1 0 189.211 0.017 10 0 ACAERM COCCON[C@@H]1CC[C@@H]1C(=O)[O-] 234677408 571876341 /nfs/dbraw/zinc/87/63/41/571876341.db2.gz NDNKNBDBITUJBO-NKWVEPMBSA-N -1 0 189.211 0.017 10 0 ACAERM O=Cc1nc2cc(=O)ccc-2c(O)[n-]1 214586163 571876538 /nfs/dbraw/zinc/87/65/38/571876538.db2.gz VCSRFYSSNHZKKH-UHFFFAOYSA-N -1 0 190.158 0.441 10 0 ACAERM COCCCCCN/C=C/C(=O)[O-] 234680461 571876583 /nfs/dbraw/zinc/87/65/83/571876583.db2.gz OLPVQNOVVBGNDR-FNORWQNLSA-N -1 0 187.239 0.991 10 0 ACAERM NC(=O)CS[C@H](C(=O)[O-])C1CC1 300746679 571876785 /nfs/dbraw/zinc/87/67/85/571876785.db2.gz DANDUOMHUNLOMK-LURJTMIESA-N -1 0 189.236 0.068 10 0 ACAERM O=C([O-])CCOCCCCCO 300752527 571876802 /nfs/dbraw/zinc/87/68/02/571876802.db2.gz HWYGMZCESWYAIN-UHFFFAOYSA-N -1 0 176.212 0.640 10 0 ACAERM O=Cc1[nH]ccc1CC(=O)[O-] 39062367 571876900 /nfs/dbraw/zinc/87/69/00/571876900.db2.gz PKVNNGSALDGTAG-UHFFFAOYSA-N -1 0 153.137 0.454 10 0 ACAERM Cn1nncc1SCCC(=O)[O-] 300745577 571876913 /nfs/dbraw/zinc/87/69/13/571876913.db2.gz CONZANLBPSBCHA-UHFFFAOYSA-N -1 0 187.224 0.382 10 0 ACAERM O=Cc1cc(C=O)c([O-])o1 39060621 571877148 /nfs/dbraw/zinc/87/71/48/571877148.db2.gz SUMMVXXVEWWYHR-UHFFFAOYSA-N -1 0 140.094 0.610 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)[C@H](C)[C@@H](C)C(=O)[O-] 300040511 571881108 /nfs/dbraw/zinc/88/11/08/571881108.db2.gz RDOBZPBRXXFPRN-XUTVFYLZSA-N -1 0 199.250 0.868 10 0 ACAERM O=C([O-])CCn1nc2ccccc2n1 6865016 571877679 /nfs/dbraw/zinc/87/76/79/571877679.db2.gz SKMSYDOSTNDCNQ-UHFFFAOYSA-N -1 0 191.190 0.906 10 0 ACAERM COCCON[C@@H](C(=O)[O-])C(C)C 234677751 571878123 /nfs/dbraw/zinc/87/81/23/571878123.db2.gz HNUCPLVZBPZWEU-SSDOTTSWSA-N -1 0 191.227 0.263 10 0 ACAERM CC[C@@]1(C)OC[C@@H](C(=O)[O-])O1 39066886 571878291 /nfs/dbraw/zinc/87/82/91/571878291.db2.gz UVURHMAYUZWTJM-FSPLSTOPSA-N -1 0 160.169 0.613 10 0 ACAERM CC1(C)[C@@H](CO)C[C@H]1C(=O)[O-] 39066732 571878374 /nfs/dbraw/zinc/87/83/74/571878374.db2.gz UVNHICQQCWWSMK-RITPCOANSA-N -1 0 158.197 0.726 10 0 ACAERM CC[C@]1(C)OC[C@H](C(=O)[O-])O1 39066880 571878464 /nfs/dbraw/zinc/87/84/64/571878464.db2.gz UVURHMAYUZWTJM-IYSWYEEDSA-N -1 0 160.169 0.613 10 0 ACAERM COCCON[C@H]1CC[C@H]1C(=O)[O-] 234679458 571878709 /nfs/dbraw/zinc/87/87/09/571878709.db2.gz NDNKNBDBITUJBO-RQJHMYQMSA-N -1 0 189.211 0.017 10 0 ACAERM CC[C@]1(C)OC[C@@H](C(=O)[O-])O1 39066884 571878831 /nfs/dbraw/zinc/87/88/31/571878831.db2.gz UVURHMAYUZWTJM-CAHLUQPWSA-N -1 0 160.169 0.613 10 0 ACAERM C[C@H]1O[C@H](C(=O)[O-])CS1 39065989 571878864 /nfs/dbraw/zinc/87/88/64/571878864.db2.gz HQLOYTAODDGJRH-IMJSIDKUSA-N -1 0 148.183 0.549 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])[C@@H](O)C1 39066738 571878879 /nfs/dbraw/zinc/87/88/79/571878879.db2.gz LCPRDXDBYWFDSF-QYNIQEEDSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)(NC=S)C(=O)[O-] 39072889 571878982 /nfs/dbraw/zinc/87/89/82/571878982.db2.gz AXKJUKWDOOCMED-UHFFFAOYSA-N -1 0 147.199 0.396 10 0 ACAERM COc1ccc(C(=O)[O-])c(N)c1O 206701898 571879235 /nfs/dbraw/zinc/87/92/35/571879235.db2.gz OSSRGSGJPZRCSV-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM CC(C)CNC(=O)N[C@@H](C)C(=O)[O-] 19978557 571879476 /nfs/dbraw/zinc/87/94/76/571879476.db2.gz XBWUXVHKSNIVPT-LURJTMIESA-N -1 0 188.227 0.415 10 0 ACAERM O=c1[nH]cccc1[S-] 39074010 571879747 /nfs/dbraw/zinc/87/97/47/571879747.db2.gz CFQVMMFFPCCTPS-UHFFFAOYSA-N -1 0 127.168 0.664 10 0 ACAERM C/C(Cl)=C/[C@@](C)(ON)C(=O)[O-] 144995646 571879779 /nfs/dbraw/zinc/87/97/79/571879779.db2.gz AJHZTNVWHJANMA-KGJQDRRLSA-N -1 0 179.603 0.863 10 0 ACAERM CC[C@@H](C)NC(=O)N[C@@H](C)C(=O)[O-] 19978560 571880325 /nfs/dbraw/zinc/88/03/25/571880325.db2.gz STNVTVWJIFHMJK-RITPCOANSA-N -1 0 188.227 0.557 10 0 ACAERM C[C@@H](CCCC(=O)[O-])O[N+](=O)[O-] 113734634 571880328 /nfs/dbraw/zinc/88/03/28/571880328.db2.gz WCJMWGWSDDVBOJ-YFKPBYRVSA-N -1 0 177.156 0.838 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]2C(=O)CO[C@@H]2C1 39074744 571880448 /nfs/dbraw/zinc/88/04/48/571880448.db2.gz PWMTUPFKLYYOGO-SHYZEUOFSA-N -1 0 184.191 0.455 10 0 ACAERM O=C1CO[C@@H]2C[C@H](C(=O)[O-])CC[C@H]12 39074745 571880933 /nfs/dbraw/zinc/88/09/33/571880933.db2.gz PWMTUPFKLYYOGO-ATRFCDNQSA-N -1 0 184.191 0.455 10 0 ACAERM CNC(=O)CSC(F)(F)C(=O)[O-] 300754709 571881352 /nfs/dbraw/zinc/88/13/52/571881352.db2.gz JEEPKDJVQKBHDX-UHFFFAOYSA-N -1 0 199.178 0.143 10 0 ACAERM C[C@H](C(=O)N[C@H]1C[C@H]1C)[C@@H](C)C(=O)[O-] 300040508 571881414 /nfs/dbraw/zinc/88/14/14/571881414.db2.gz RDOBZPBRXXFPRN-CWKFCGSDSA-N -1 0 199.250 0.868 10 0 ACAERM CC(C)[C@H]1COC(=O)N1CC(=O)[O-] 39074831 571881754 /nfs/dbraw/zinc/88/17/54/571881754.db2.gz HMVKXTVQZXVJHE-ZCFIWIBFSA-N -1 0 187.195 0.548 10 0 ACAERM CC(C)NC(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 300039650 571882544 /nfs/dbraw/zinc/88/25/44/571882544.db2.gz NARVWKIPHKPCBS-NKWVEPMBSA-N -1 0 187.239 0.868 10 0 ACAERM CC[C@@H]1OCC[C@@H]1C(=O)[N-]OC 233941783 571882592 /nfs/dbraw/zinc/88/25/92/571882592.db2.gz GUXIPNBPZMZTFM-BQBZGAKWSA-N -1 0 173.212 0.479 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)C(=O)N[C@H]1C[C@H]1C 300040510 571882874 /nfs/dbraw/zinc/88/28/74/571882874.db2.gz RDOBZPBRXXFPRN-NGJRWZKOSA-N -1 0 199.250 0.868 10 0 ACAERM CC(C)NC(=O)[C@@H](C)[C@H](C)C(=O)[O-] 300039649 571883011 /nfs/dbraw/zinc/88/30/11/571883011.db2.gz NARVWKIPHKPCBS-BQBZGAKWSA-N -1 0 187.239 0.868 10 0 ACAERM C[C@]1(C(=O)[O-])CC[C@@]([NH3+])(C(=O)[O-])C1 39083247 571883422 /nfs/dbraw/zinc/88/34/22/571883422.db2.gz YRYVQXINPRUUBR-YUMQZZPRSA-N -1 0 187.195 0.043 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)C(=O)N[C@H]1C[C@H]1C 300040509 571883545 /nfs/dbraw/zinc/88/35/45/571883545.db2.gz RDOBZPBRXXFPRN-KVPKETBZSA-N -1 0 199.250 0.868 10 0 ACAERM C[C@@]1(C(=O)[O-])CC[C@]([NH3+])(C(=O)[O-])C1 39083245 571883713 /nfs/dbraw/zinc/88/37/13/571883713.db2.gz YRYVQXINPRUUBR-HTQZYQBOSA-N -1 0 187.195 0.043 10 0 ACAERM Cc1[nH+]c(N)c(C(=O)[O-])cc1C(=O)[O-] 39084283 571884767 /nfs/dbraw/zinc/88/47/67/571884767.db2.gz ATCPTUNUICJVSU-UHFFFAOYSA-N -1 0 196.162 0.369 10 0 ACAERM CN(C)c1n[n-]c(=NC#N)o1 38312202 571885097 /nfs/dbraw/zinc/88/50/97/571885097.db2.gz IIOMQOYMHUQHAK-UHFFFAOYSA-N -1 0 153.145 0.029 10 0 ACAERM O=C([O-])[C@@H](O)CCCC(F)F 687875363 571885131 /nfs/dbraw/zinc/88/51/31/571885131.db2.gz DNLJLLYECNDSFK-BYPYZUCNSA-N -1 0 168.139 0.867 10 0 ACAERM C[C@@]1(C(=O)[O-])CC[C@@]([NH3+])(C(=O)[O-])C1 39083249 571885176 /nfs/dbraw/zinc/88/51/76/571885176.db2.gz YRYVQXINPRUUBR-SFYZADRCSA-N -1 0 187.195 0.043 10 0 ACAERM CCc1nc(N)c(F)c(=O)[n-]1 39088737 571885357 /nfs/dbraw/zinc/88/53/57/571885357.db2.gz SXWPYCZYFUWXTN-UHFFFAOYSA-N -1 0 157.148 0.054 10 0 ACAERM O=C([O-])[C@@H]1CCSC1=O 39065810 571887056 /nfs/dbraw/zinc/88/70/56/571887056.db2.gz JKAKOESBBJMHMZ-VKHMYHEASA-N -1 0 146.167 0.351 10 0 ACAERM CCC1(C)NC(=O)[N-]C(=O)N1 39095315 571886468 /nfs/dbraw/zinc/88/64/68/571886468.db2.gz NHPIHMBPADKCTO-UHFFFAOYSA-N -1 0 157.173 0.135 10 0 ACAERM O=C([O-])[C@H](O)CCCC(F)F 687875369 571886503 /nfs/dbraw/zinc/88/65/03/571886503.db2.gz DNLJLLYECNDSFK-SCSAIBSYSA-N -1 0 168.139 0.867 10 0 ACAERM O=C([O-])[C@H]1CCSC1=O 39065812 571886859 /nfs/dbraw/zinc/88/68/59/571886859.db2.gz JKAKOESBBJMHMZ-GSVOUGTGSA-N -1 0 146.167 0.351 10 0 ACAERM CC(C)[C@H]1[N-]C(=S)OC1=O 39103655 571887374 /nfs/dbraw/zinc/88/73/74/571887374.db2.gz DNCKKQATXWZDHI-SCSAIBSYSA-N -1 0 159.210 0.442 10 0 ACAERM CC(C)[C@@H]1[N-]C(=S)OC1=O 39103656 571887585 /nfs/dbraw/zinc/88/75/85/571887585.db2.gz DNCKKQATXWZDHI-BYPYZUCNSA-N -1 0 159.210 0.442 10 0 ACAERM C[C@@]1(C(=O)[O-])CCOCO1 39065821 571887609 /nfs/dbraw/zinc/88/76/09/571887609.db2.gz GEBXVMZBIGOEDO-LURJTMIESA-N -1 0 146.142 0.224 10 0 ACAERM C[C@@]1(CCF)OC(=O)[N-]C1=O 39094262 571887681 /nfs/dbraw/zinc/88/76/81/571887681.db2.gz GVEWGWPOAKCEOY-LURJTMIESA-N -1 0 161.132 0.371 10 0 ACAERM CCC(C)(C)NC(=O)/C=C\C(=O)[O-] 100273304 571887685 /nfs/dbraw/zinc/88/76/85/571887685.db2.gz HSCHIQLJESIBBI-WAYWQWQTSA-N -1 0 185.223 0.932 10 0 ACAERM CCC1OCC(C(=O)[O-])CO1 39066905 571887791 /nfs/dbraw/zinc/88/77/91/571887791.db2.gz COASYSCQNULMNL-UHFFFAOYSA-N -1 0 160.169 0.470 10 0 ACAERM CC1OCC(C(=O)[O-])CO1 39065833 571887917 /nfs/dbraw/zinc/88/79/17/571887917.db2.gz ATHRQFYDHJBUIM-UHFFFAOYSA-N -1 0 146.142 0.080 10 0 ACAERM C[C@]1(CCF)OC(=O)[N-]C1=O 39094263 571888199 /nfs/dbraw/zinc/88/81/99/571888199.db2.gz GVEWGWPOAKCEOY-ZCFIWIBFSA-N -1 0 161.132 0.371 10 0 ACAERM CC(C)ONC[C@H](C)C(=O)[O-] 393336490 571888302 /nfs/dbraw/zinc/88/83/02/571888302.db2.gz TWQUXRSAMUHNGB-LURJTMIESA-N -1 0 161.201 0.637 10 0 ACAERM C[C@]1(C(=O)[O-])CCOCO1 39065819 571888425 /nfs/dbraw/zinc/88/84/25/571888425.db2.gz GEBXVMZBIGOEDO-ZCFIWIBFSA-N -1 0 146.142 0.224 10 0 ACAERM CC1COC(C(=O)[O-])OC1 39065794 571888441 /nfs/dbraw/zinc/88/84/41/571888441.db2.gz FWNLNOGJCQWZDE-UHFFFAOYSA-N -1 0 146.142 0.080 10 0 ACAERM O=C([O-])CC[C@H](O)C1CC1 43372983 571888760 /nfs/dbraw/zinc/88/87/60/571888760.db2.gz KADUHWWQSRFDJM-LURJTMIESA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@H]1SC[C@@H](C(=O)[O-])C1=O 39066947 571888773 /nfs/dbraw/zinc/88/87/73/571888773.db2.gz OBONHXMGQCRBEB-IUYQGCFVSA-N -1 0 160.194 0.392 10 0 ACAERM C[C@H]1SC[C@H](C(=O)[O-])C1=O 39066949 571889223 /nfs/dbraw/zinc/88/92/23/571889223.db2.gz OBONHXMGQCRBEB-DMTCNVIQSA-N -1 0 160.194 0.392 10 0 ACAERM C[C@@H]1SC[C@H](C(=O)[O-])C1=O 39066951 571889363 /nfs/dbraw/zinc/88/93/63/571889363.db2.gz OBONHXMGQCRBEB-IMJSIDKUSA-N -1 0 160.194 0.392 10 0 ACAERM C[C@H]1SC[C@@H](C(=O)[O-])C1=O 39066946 571889712 /nfs/dbraw/zinc/88/97/12/571889712.db2.gz OBONHXMGQCRBEB-QWWZWVQMSA-N -1 0 160.194 0.392 10 0 ACAERM CSC(=S)OCC(=O)[O-] 196382133 571890016 /nfs/dbraw/zinc/89/00/16/571890016.db2.gz VRCOWAWQNUDLJO-UHFFFAOYSA-N -1 0 166.223 0.736 10 0 ACAERM Cc1c(C(=O)[O-])ccc[n+]1[O-] 39066309 571890197 /nfs/dbraw/zinc/89/01/97/571890197.db2.gz QKKZCIBRTCZSHE-UHFFFAOYSA-N -1 0 153.137 0.327 10 0 ACAERM Cc1cc(=O)c(C(=O)[O-])co1 39066410 571890406 /nfs/dbraw/zinc/89/04/06/571890406.db2.gz JAGJLAZOEUICNT-UHFFFAOYSA-N -1 0 154.121 0.646 10 0 ACAERM CC(C)ONC[C@@H](C)C(=O)[O-] 393336501 571890566 /nfs/dbraw/zinc/89/05/66/571890566.db2.gz TWQUXRSAMUHNGB-ZCFIWIBFSA-N -1 0 161.201 0.637 10 0 ACAERM C[C@@](O)(C(=O)[O-])[Si](C)(C)C 196389940 571890700 /nfs/dbraw/zinc/89/07/00/571890700.db2.gz UEGVGLHJWNWIJI-LURJTMIESA-N -1 0 162.261 0.699 10 0 ACAERM C[C@](O)(C(=O)[O-])[Si](C)(C)C 196389932 571890804 /nfs/dbraw/zinc/89/08/04/571890804.db2.gz UEGVGLHJWNWIJI-ZCFIWIBFSA-N -1 0 162.261 0.699 10 0 ACAERM CN(C)C(=O)Cc1cc(=O)[n-]o1 39113357 571891458 /nfs/dbraw/zinc/89/14/58/571891458.db2.gz VDNBLGRNDKLRBX-UHFFFAOYSA-N -1 0 170.168 0.011 10 0 ACAERM O=C([O-])c1cn(C2CC2)ccc1=O 39116801 571892659 /nfs/dbraw/zinc/89/26/59/571892659.db2.gz QLUOAKZZERAOTJ-UHFFFAOYSA-N -1 0 179.175 0.881 10 0 ACAERM CCc1cc[n+]([O-])cc1C(=O)[O-] 687727699 571891923 /nfs/dbraw/zinc/89/19/23/571891923.db2.gz VKLTVJVADLYIEX-UHFFFAOYSA-N -1 0 167.164 0.581 10 0 ACAERM C[C@H](CCC(=O)[O-])SCC(N)=O 300761928 571892362 /nfs/dbraw/zinc/89/23/62/571892362.db2.gz MVQZMSLHPQLXMW-RXMQYKEDSA-N -1 0 191.252 0.458 10 0 ACAERM Cc1cc[n+]([O-])c(CC(=O)[O-])c1 687727683 571892467 /nfs/dbraw/zinc/89/24/67/571892467.db2.gz AMVYOTJAEQYZOW-UHFFFAOYSA-N -1 0 167.164 0.256 10 0 ACAERM O=S(=O)([O-])C[C@@H]1CC[C@H](O)C1 39111951 571892494 /nfs/dbraw/zinc/89/24/94/571892494.db2.gz VQODWEMICSUVMD-RITPCOANSA-N -1 0 180.225 0.035 10 0 ACAERM Cc1c([O-])ccc[n+]1[O-] 39116661 571892571 /nfs/dbraw/zinc/89/25/71/571892571.db2.gz CEUPZRKIDLWOFD-UHFFFAOYSA-N -1 0 125.127 0.334 10 0 ACAERM C[C@H](CC(=O)[O-])Nc1cccc[n+]1[O-] 687727422 571892589 /nfs/dbraw/zinc/89/25/89/571892589.db2.gz QQZJHKNWLDTTKO-SSDOTTSWSA-N -1 0 196.206 0.595 10 0 ACAERM C[C@H]1C(=O)O[C@](C)(C(=O)[O-])[C@@H]1C 139105633 571892672 /nfs/dbraw/zinc/89/26/72/571892672.db2.gz UGQBNMAKLWMQBK-LRMHIPNDSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@@H]1C(=O)O[C@](C)(C(=O)[O-])[C@@H]1C 139105745 571892692 /nfs/dbraw/zinc/89/26/92/571892692.db2.gz UGQBNMAKLWMQBK-UUEMRFSQSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@@H](CCC(=O)[O-])SCC(N)=O 300761931 571892840 /nfs/dbraw/zinc/89/28/40/571892840.db2.gz MVQZMSLHPQLXMW-YFKPBYRVSA-N -1 0 191.252 0.458 10 0 ACAERM COC[C@@H](N/C=C/C(=O)[O-])C(C)C 234698703 571896468 /nfs/dbraw/zinc/89/64/68/571896468.db2.gz FJALDCGKJVOZNB-WTSVBCDHSA-N -1 0 187.239 0.845 10 0 ACAERM C[C@@H](CC(=O)[O-])Nc1cccc[n+]1[O-] 687727423 571893115 /nfs/dbraw/zinc/89/31/15/571893115.db2.gz QQZJHKNWLDTTKO-ZETCQYMHSA-N -1 0 196.206 0.595 10 0 ACAERM C[C@H](CCO)CN/C=C/C(=O)[O-] 235419674 571897809 /nfs/dbraw/zinc/89/78/09/571897809.db2.gz LYVAHWGGZGCUNL-NUOXCJHRSA-N -1 0 173.212 0.193 10 0 ACAERM O=c1cc(O[C@@H]2CCCO2)cc([O-])[nH]1 39117163 571893968 /nfs/dbraw/zinc/89/39/68/571893968.db2.gz HAMDZOSEANAWTO-SECBINFHSA-N -1 0 197.190 0.596 10 0 ACAERM CC(C)[C@@]1(C=O)C[C@@H]1C(=O)[O-] 39062961 571894077 /nfs/dbraw/zinc/89/40/77/571894077.db2.gz ZRPOGGZJDNXJIC-SVRRBLITSA-N -1 0 156.181 0.932 10 0 ACAERM CCOC(=O)N[C@]1(C(=O)[O-])C[C@H]1F 39083660 571894257 /nfs/dbraw/zinc/89/42/57/571894257.db2.gz AWPALHYKPRZXPW-CLZZGJSISA-N -1 0 191.158 0.298 10 0 ACAERM C[C@H]1C=C[C@H](O)C[C@@H]1C(=O)[O-] 39066626 571894295 /nfs/dbraw/zinc/89/42/95/571894295.db2.gz PYZMXPJVTMFNCO-ACZMJKKPSA-N -1 0 156.181 0.644 10 0 ACAERM CC(C)OC(=O)NC1(C(=O)[O-])CC1 39083257 571894410 /nfs/dbraw/zinc/89/44/10/571894410.db2.gz XORDSWOXKMFSNG-UHFFFAOYSA-N -1 0 187.195 0.738 10 0 ACAERM Cc1nn(CCC(=O)[O-])cc1C=O 8548548 571899494 /nfs/dbraw/zinc/89/94/94/571899494.db2.gz GDQOIWSYJDEZAL-UHFFFAOYSA-N -1 0 182.179 0.479 10 0 ACAERM O=C1CCC(=O)[C@@H](C(=O)[O-])C1 39066572 571894581 /nfs/dbraw/zinc/89/45/81/571894581.db2.gz GMHPIZGOSZIGNU-YFKPBYRVSA-N -1 0 156.137 0.009 10 0 ACAERM O=c1cc(O[C@H]2CCCO2)cc([O-])[nH]1 39117161 571894611 /nfs/dbraw/zinc/89/46/11/571894611.db2.gz HAMDZOSEANAWTO-VIFPVBQESA-N -1 0 197.190 0.596 10 0 ACAERM O=C1CCC(=O)[C@H](C(=O)[O-])C1 39066570 571894635 /nfs/dbraw/zinc/89/46/35/571894635.db2.gz GMHPIZGOSZIGNU-RXMQYKEDSA-N -1 0 156.137 0.009 10 0 ACAERM COC[C@@H](C)CN/C=C/C(=O)[O-] 234693091 571894854 /nfs/dbraw/zinc/89/48/54/571894854.db2.gz JJUKWWFCNFXQBP-SDLBARTOSA-N -1 0 173.212 0.457 10 0 ACAERM O=C([O-])[C@@H]1C[C@@]12CCCC2=O 39066365 571894863 /nfs/dbraw/zinc/89/48/63/571894863.db2.gz LKJSNXCDPCUMFF-XNCJUZBTSA-N -1 0 154.165 0.830 10 0 ACAERM C[C@H](Nc1c[nH]cn1)C(=O)[O-] 39072904 571895148 /nfs/dbraw/zinc/89/51/48/571895148.db2.gz UWVASQFNBWGEJU-BYPYZUCNSA-N -1 0 155.157 0.295 10 0 ACAERM CC(C)Oc1nc(O)cc(=O)[n-]1 39122892 571895150 /nfs/dbraw/zinc/89/51/50/571895150.db2.gz PHGCGDQLCANUKU-UHFFFAOYSA-N -1 0 170.168 0.263 10 0 ACAERM CCOC(=O)N[C@]1(C(=O)[O-])C[C@@H]1F 39083657 571895154 /nfs/dbraw/zinc/89/51/54/571895154.db2.gz AWPALHYKPRZXPW-MHTLYPKNSA-N -1 0 191.158 0.298 10 0 ACAERM CC/C=C\[S@@](=O)C[C@H]([NH3+])C(=O)[O-] 687727502 571895205 /nfs/dbraw/zinc/89/52/05/571895205.db2.gz SNXJMSVHWSIWAN-AVEVWGRHSA-N -1 0 191.252 0.071 10 0 ACAERM CC(C)[C@]1(C=O)C[C@H]1C(=O)[O-] 39062963 571895255 /nfs/dbraw/zinc/89/52/55/571895255.db2.gz ZRPOGGZJDNXJIC-POYBYMJQSA-N -1 0 156.181 0.932 10 0 ACAERM CNC(=S)NCC(C)(C)C(=O)[O-] 196396233 571895462 /nfs/dbraw/zinc/89/54/62/571895462.db2.gz FPHDOSLDWGMXPR-UHFFFAOYSA-N -1 0 190.268 0.191 10 0 ACAERM O=C([O-])CCCCCCN[N+](=O)[O-] 687727486 571895617 /nfs/dbraw/zinc/89/56/17/571895617.db2.gz DGCHMWWWHOKAQY-UHFFFAOYSA-N -1 0 190.199 0.803 10 0 ACAERM CCOC(=O)N[C@@]1(C(=O)[O-])C[C@H]1F 39083661 571895746 /nfs/dbraw/zinc/89/57/46/571895746.db2.gz AWPALHYKPRZXPW-FBCQKBJTSA-N -1 0 191.158 0.298 10 0 ACAERM O=C([O-])[C@@H]1C[C@]12CCCC2=O 39066366 571895757 /nfs/dbraw/zinc/89/57/57/571895757.db2.gz LKJSNXCDPCUMFF-YLWLKBPMSA-N -1 0 154.165 0.830 10 0 ACAERM O=C([O-])[C@H]1C[C@@]12CCCC2=O 39066363 571895785 /nfs/dbraw/zinc/89/57/85/571895785.db2.gz LKJSNXCDPCUMFF-XRGYYRRGSA-N -1 0 154.165 0.830 10 0 ACAERM O=C([O-])/C=C\n1ccnc1 39078444 571895797 /nfs/dbraw/zinc/89/57/97/571895797.db2.gz ABPNGTQNTVBRTP-IWQZZHSRSA-N -1 0 138.126 0.438 10 0 ACAERM O=C([O-])[C@H]1C[C@]12CCCC2=O 39066364 571895828 /nfs/dbraw/zinc/89/58/28/571895828.db2.gz LKJSNXCDPCUMFF-SVGQVSJJSA-N -1 0 154.165 0.830 10 0 ACAERM Cn1cc(F)c(=O)[nH]c1=S 39088839 571895852 /nfs/dbraw/zinc/89/58/52/571895852.db2.gz IJXUJBJURITKIN-UHFFFAOYSA-N -1 0 160.173 0.582 10 0 ACAERM O=C([O-])C(=S)N1CCCCC1 39124609 571895853 /nfs/dbraw/zinc/89/58/53/571895853.db2.gz GEICMFNQXMADGG-UHFFFAOYSA-N -1 0 173.237 0.884 10 0 ACAERM Oc1[n-]cnc2cc3nnnc3cc12 39117006 571896234 /nfs/dbraw/zinc/89/62/34/571896234.db2.gz KUYJFHLKFOMIBB-UHFFFAOYSA-N -1 0 187.162 0.607 10 0 ACAERM CC[C@@H](C)ON[C@@H](C)C(=O)[O-] 39072956 571896330 /nfs/dbraw/zinc/89/63/30/571896330.db2.gz KAUJOHKDYPGTSC-RITPCOANSA-N -1 0 161.201 0.779 10 0 ACAERM CC[C@H](C)ON[C@@H](C)C(=O)[O-] 39072957 571896440 /nfs/dbraw/zinc/89/64/40/571896440.db2.gz KAUJOHKDYPGTSC-WDSKDSINSA-N -1 0 161.201 0.779 10 0 ACAERM CCc1c(OC)nc(=O)[n-]c1OC 39121150 571896531 /nfs/dbraw/zinc/89/65/31/571896531.db2.gz RENGYVTXCUBFKQ-UHFFFAOYSA-N -1 0 184.195 0.350 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])n1cccc1 39125808 571896991 /nfs/dbraw/zinc/89/69/91/571896991.db2.gz AGSBRDOKIXRFFK-ZETCQYMHSA-N -1 0 182.179 0.207 10 0 ACAERM CCC(=O)N[C@@H](C)[P@@](=O)([O-])O 39125987 571897013 /nfs/dbraw/zinc/89/70/13/571897013.db2.gz LUCXCJWOBGNHSF-SCSAIBSYSA-N -1 0 181.128 0.036 10 0 ACAERM C[C@H](CC(=O)[O-])O[C@H]1CCOC1 235421366 571897122 /nfs/dbraw/zinc/89/71/22/571897122.db2.gz DCJDXRGKXVBXGL-RQJHMYQMSA-N -1 0 174.196 0.655 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])n1cccc1 39125807 571897317 /nfs/dbraw/zinc/89/73/17/571897317.db2.gz AGSBRDOKIXRFFK-SSDOTTSWSA-N -1 0 182.179 0.207 10 0 ACAERM O=C([O-])[C@H](O)/C(Cl)=C/Cl 39128404 571897491 /nfs/dbraw/zinc/89/74/91/571897491.db2.gz SGEZVXAKCXABOI-PWFNBVKNSA-N -1 0 170.979 0.751 10 0 ACAERM C[C@H](CCNC(=O)C(F)F)C(=O)[O-] 235422352 571897523 /nfs/dbraw/zinc/89/75/23/571897523.db2.gz GOYVTAZITKQBDL-SCSAIBSYSA-N -1 0 195.165 0.479 10 0 ACAERM CCC(=O)c1c(C(=O)[O-])ccc[n+]1[O-] 687727328 571897828 /nfs/dbraw/zinc/89/78/28/571897828.db2.gz ZQVKVKLCYULLNW-UHFFFAOYSA-N -1 0 195.174 0.611 10 0 ACAERM O=C([O-])[C@@H](O)/C(Cl)=C/Cl 39128402 571897941 /nfs/dbraw/zinc/89/79/41/571897941.db2.gz SGEZVXAKCXABOI-HTZFQVBLSA-N -1 0 170.979 0.751 10 0 ACAERM Cc1cc(C(=O)[O-])c2no[n+]([O-])c2c1 687727317 571897950 /nfs/dbraw/zinc/89/79/50/571897950.db2.gz WQTXGNKSNQKFIX-UHFFFAOYSA-N -1 0 194.146 0.468 10 0 ACAERM C[C@H](CC(=O)[O-])O[C@@H]1CCOC1 235421096 571898007 /nfs/dbraw/zinc/89/80/07/571898007.db2.gz DCJDXRGKXVBXGL-RNFRBKRXSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]2O[C@H]21 39131838 571898210 /nfs/dbraw/zinc/89/82/10/571898210.db2.gz QWNDOKYLUAYAGF-PBXRRBTRSA-N -1 0 142.154 0.639 10 0 ACAERM CCc1oc(=O)oc1C(=O)[O-] 39066800 571898424 /nfs/dbraw/zinc/89/84/24/571898424.db2.gz UTSRHRYKAQBZLQ-UHFFFAOYSA-N -1 0 158.109 0.493 10 0 ACAERM CC(C)(C)NC(=O)S(=O)(=O)[O-] 39126098 571898490 /nfs/dbraw/zinc/89/84/90/571898490.db2.gz YCPFCVMDLMAUGI-UHFFFAOYSA-N -1 0 181.213 0.382 10 0 ACAERM CCOC([O-])=S 8227981 571898566 /nfs/dbraw/zinc/89/85/66/571898566.db2.gz MYXNWWDJRWCURH-UHFFFAOYSA-N -1 0 106.146 0.866 10 0 ACAERM CCC(=O)N[C@H](C)[P@@](=O)([O-])O 39125988 571898734 /nfs/dbraw/zinc/89/87/34/571898734.db2.gz LUCXCJWOBGNHSF-BYPYZUCNSA-N -1 0 181.128 0.036 10 0 ACAERM CNc1cc[n+]([O-])cc1C(=O)[O-] 687727881 571898992 /nfs/dbraw/zinc/89/89/92/571898992.db2.gz CVRJYNTVMNSNTN-UHFFFAOYSA-N -1 0 168.152 0.060 10 0 ACAERM COC[C@@H](Nn1cccc1)C(=O)[O-] 234705813 571899603 /nfs/dbraw/zinc/89/96/03/571899603.db2.gz CQADVWREHZAFIZ-SSDOTTSWSA-N -1 0 184.195 0.131 10 0 ACAERM Cc1[n-]n(C)c(=S)c1C=O 39133771 571899624 /nfs/dbraw/zinc/89/96/24/571899624.db2.gz GHMSXJWLIWWHMN-UHFFFAOYSA-N -1 0 156.210 0.830 10 0 ACAERM CNC(=O)n1[n-]c(C)cc1=O 39133999 571899791 /nfs/dbraw/zinc/89/97/91/571899791.db2.gz YJYWVEYHPDAWJV-UHFFFAOYSA-N -1 0 155.157 0.085 10 0 ACAERM [O-]C1=CC(=S)N=C2N=CN=C12 39133203 571899980 /nfs/dbraw/zinc/89/99/80/571899980.db2.gz OYCDQEWVSAUTKH-UHFFFAOYSA-N -1 0 165.177 0.651 10 0 ACAERM Nc1cscc1CC(=O)[O-] 39135291 571900342 /nfs/dbraw/zinc/90/03/42/571900342.db2.gz ARFYFEQALUKNBX-UHFFFAOYSA-N -1 0 157.194 0.957 10 0 ACAERM CC[C@H](C)[C@@H](C(N)=O)C(=O)[O-] 39135448 571900915 /nfs/dbraw/zinc/90/09/15/571900915.db2.gz SCLDPSHCFIMQPE-WHFBIAKZSA-N -1 0 159.185 0.219 10 0 ACAERM C[C@H](CC(=O)[O-])Oc1cnn(C)c1 235424212 571900996 /nfs/dbraw/zinc/90/09/96/571900996.db2.gz KOKAIEOAHYCWBL-ZCFIWIBFSA-N -1 0 184.195 0.662 10 0 ACAERM CC[C@@H](C)[C@@H](C(N)=O)C(=O)[O-] 39135447 571901158 /nfs/dbraw/zinc/90/11/58/571901158.db2.gz SCLDPSHCFIMQPE-UHNVWZDZSA-N -1 0 159.185 0.219 10 0 ACAERM COC[C@H](N/C=C/C(=O)[O-])C(C)C 234705337 571901338 /nfs/dbraw/zinc/90/13/38/571901338.db2.gz FJALDCGKJVOZNB-ZJELKQJVSA-N -1 0 187.239 0.845 10 0 ACAERM CNC(=O)CSC/C=C/C(=O)[O-] 300765192 571901395 /nfs/dbraw/zinc/90/13/95/571901395.db2.gz OEUPDTBECPPJNZ-NSCUHMNNSA-N -1 0 189.236 0.106 10 0 ACAERM CC[C@H](C)[C@H](C(N)=O)C(=O)[O-] 39135450 571901771 /nfs/dbraw/zinc/90/17/71/571901771.db2.gz SCLDPSHCFIMQPE-CRCLSJGQSA-N -1 0 159.185 0.219 10 0 ACAERM COCCCCN/C=C/C(=O)[O-] 234703918 571901885 /nfs/dbraw/zinc/90/18/85/571901885.db2.gz NLNBGICHEBKXOB-GQCTYLIASA-N -1 0 173.212 0.601 10 0 ACAERM COC[C@@H](O)c1ccc(C(=O)[O-])o1 234703044 571902089 /nfs/dbraw/zinc/90/20/89/571902089.db2.gz DTWONZWPAWAXHG-RXMQYKEDSA-N -1 0 186.163 0.658 10 0 ACAERM CC[C@H](OC)c1ncc(CO)c(=O)[nH]1 300764432 571902184 /nfs/dbraw/zinc/90/21/84/571902184.db2.gz XRBIABUCVAHSMW-ZETCQYMHSA-N -1 0 198.222 0.772 10 0 ACAERM CC[C@@H](OC)c1ncc(CO)c(=O)[nH]1 300764431 571902258 /nfs/dbraw/zinc/90/22/58/571902258.db2.gz XRBIABUCVAHSMW-SSDOTTSWSA-N -1 0 198.222 0.772 10 0 ACAERM CCOC(=O)[N-]c1nc(=O)o[nH]1 39139125 571902355 /nfs/dbraw/zinc/90/23/55/571902355.db2.gz XRVBWCRZBPKQEJ-UHFFFAOYSA-N -1 0 173.128 0.344 10 0 ACAERM CC(C)c1cnc(C(=O)[O-])c[n+]1[O-] 687728164 571902437 /nfs/dbraw/zinc/90/24/37/571902437.db2.gz RLSIOPUTOIYJBL-UHFFFAOYSA-N -1 0 182.179 0.537 10 0 ACAERM OCCCCNC(=S)[S-] 39147642 571903359 /nfs/dbraw/zinc/90/33/59/571903359.db2.gz BDRQNGIQWMDXOT-UHFFFAOYSA-N -1 0 165.283 0.563 10 0 ACAERM COC[C@H](NOCC(C)C)C(=O)[O-] 234713083 571903378 /nfs/dbraw/zinc/90/33/78/571903378.db2.gz IVOMNNXQVPIJML-ZETCQYMHSA-N -1 0 191.227 0.263 10 0 ACAERM Nc1cc(C(=O)[O-])ccc1CCO 39147973 571903391 /nfs/dbraw/zinc/90/33/91/571903391.db2.gz SDMNFZFPAVZDSA-UHFFFAOYSA-N -1 0 181.191 0.502 10 0 ACAERM C[C@H](C(=O)[O-])c1nnc(N)s1 8726862 571903682 /nfs/dbraw/zinc/90/36/82/571903682.db2.gz NFRUJQJJVGVZJG-REOHCLBHSA-N -1 0 173.197 0.308 10 0 ACAERM CCCN(CCC(=O)[O-])[N+](=O)[O-] 687728706 571904086 /nfs/dbraw/zinc/90/40/86/571904086.db2.gz VNRVHBNHMUECIS-UHFFFAOYSA-N -1 0 176.172 0.365 10 0 ACAERM CC1=C(CC(=O)[O-])NC(=O)[C@@H](C)C1 39148050 571904190 /nfs/dbraw/zinc/90/41/90/571904190.db2.gz YTPTUELRIBAIRI-LURJTMIESA-N -1 0 183.207 0.891 10 0 ACAERM CC1=C(CC(=O)[O-])NC(=O)[C@H](C)C1 39148049 571904380 /nfs/dbraw/zinc/90/43/80/571904380.db2.gz YTPTUELRIBAIRI-ZCFIWIBFSA-N -1 0 183.207 0.891 10 0 ACAERM Cc1c(Cl)ncc(C(=O)[O-])[n+]1[O-] 687728162 571904524 /nfs/dbraw/zinc/90/45/24/571904524.db2.gz QGZHNQOSLYTFFQ-UHFFFAOYSA-N -1 0 188.570 0.375 10 0 ACAERM CN(O)N=Nc1ccc(C(=O)[O-])cc1 687728016 571904565 /nfs/dbraw/zinc/90/45/65/571904565.db2.gz YQEGBLZLIBMRPD-UHFFFAOYSA-O -1 0 196.186 0.625 10 0 ACAERM CC[C@]1(Cl)C(=O)[N-]C(=O)NC1=O 8729051 571904737 /nfs/dbraw/zinc/90/47/37/571904737.db2.gz PYUHJRLTZLLBSO-UHFFFAOYSA-N -1 0 190.586 0.580 10 0 ACAERM O=S(=O)([O-])CCn1cccc1 39168463 571904861 /nfs/dbraw/zinc/90/48/61/571904861.db2.gz QOMCJVSEANHRBX-UHFFFAOYSA-N -1 0 175.209 0.376 10 0 ACAERM COC[C@H](O)c1ccc(C(=O)[O-])o1 234711067 571905174 /nfs/dbraw/zinc/90/51/74/571905174.db2.gz DTWONZWPAWAXHG-YFKPBYRVSA-N -1 0 186.163 0.658 10 0 ACAERM O=C([O-])CC(=O)Nc1cccnc1F 401434231 571905480 /nfs/dbraw/zinc/90/54/80/571905480.db2.gz QCJUUVWIKYPFIG-UHFFFAOYSA-N -1 0 198.153 0.634 10 0 ACAERM COC[C@H](NOC(C)(C)C)C(=O)[O-] 234712762 571905557 /nfs/dbraw/zinc/90/55/57/571905557.db2.gz UNAJJLUGKXETOH-LURJTMIESA-N -1 0 191.227 0.406 10 0 ACAERM CCCNC(=O)/C(C)=C(/C)C(=O)[O-] 33421122 571905607 /nfs/dbraw/zinc/90/56/07/571905607.db2.gz DBRDWBKHKSEVPL-SREVYHEPSA-N -1 0 185.223 0.934 10 0 ACAERM CC1=NO[C@@H](CC(=O)[O-])C1 39184621 571905656 /nfs/dbraw/zinc/90/56/56/571905656.db2.gz OJUOWKQQEXAMCD-RXMQYKEDSA-N -1 0 143.142 0.626 10 0 ACAERM Cc1nc(NC=O)sc1C(=O)[O-] 39168694 571905719 /nfs/dbraw/zinc/90/57/19/571905719.db2.gz MFLQMNDOPWUCSR-UHFFFAOYSA-N -1 0 186.192 0.718 10 0 ACAERM O=C([O-])/C=C\[C@H]1OCCC[C@H]1O 687728841 571905902 /nfs/dbraw/zinc/90/59/02/571905902.db2.gz HCDLKQOZQJXGFA-MLTUQKMXSA-N -1 0 172.180 0.167 10 0 ACAERM COC(=O)c1c(C(=O)[O-])noc1C 39168667 571905969 /nfs/dbraw/zinc/90/59/69/571905969.db2.gz WOQFLEVVZLNJHE-UHFFFAOYSA-N -1 0 185.135 0.468 10 0 ACAERM CCONCc1ncccc1C(=O)[O-] 300768294 571906067 /nfs/dbraw/zinc/90/60/67/571906067.db2.gz PDAHKNRLRRTQHR-UHFFFAOYSA-N -1 0 196.206 0.821 10 0 ACAERM CC1=NO[C@H](CC(=O)[O-])C1 39184620 571906096 /nfs/dbraw/zinc/90/60/96/571906096.db2.gz OJUOWKQQEXAMCD-YFKPBYRVSA-N -1 0 143.142 0.626 10 0 ACAERM CC(C)(C)c1cnc(C(=O)[O-])c[n+]1[O-] 687728412 571906295 /nfs/dbraw/zinc/90/62/95/571906295.db2.gz NOITYHIXGMELER-UHFFFAOYSA-N -1 0 196.206 0.711 10 0 ACAERM CCC[NH2+]CC[P@@](=O)([O-])O 39168291 571906338 /nfs/dbraw/zinc/90/63/38/571906338.db2.gz UAUIZDHXVLJMPU-UHFFFAOYSA-N -1 0 167.145 0.164 10 0 ACAERM CC1=CC(=O)O[C@H](C)[C@H]1C(=O)[O-] 687728980 571908509 /nfs/dbraw/zinc/90/85/09/571908509.db2.gz VCMWPUSKMMUHBM-VDTYLAMSSA-N -1 0 170.164 0.579 10 0 ACAERM C[C@H](CCC(=O)[O-])NC(=O)C(F)F 235435319 571906435 /nfs/dbraw/zinc/90/64/35/571906435.db2.gz IRZGAVQBEGXNOE-SCSAIBSYSA-N -1 0 195.165 0.621 10 0 ACAERM O=c1cnc2c(n1[O-])CCCCC2 39114260 571906443 /nfs/dbraw/zinc/90/64/43/571906443.db2.gz GIODJODNWPSIDB-UHFFFAOYSA-N -1 0 180.207 0.750 10 0 ACAERM O=C([O-])/C=C\NN1CCCCC1 379320195 571906527 /nfs/dbraw/zinc/90/65/27/571906527.db2.gz VEHJNXGDIAKZSJ-PLNGDYQASA-N -1 0 170.212 0.575 10 0 ACAERM CC1(C)S[C@H]1C(=O)[O-] 39200141 571907498 /nfs/dbraw/zinc/90/74/98/571907498.db2.gz HYUQPYGZEOFNNY-VKHMYHEASA-N -1 0 132.184 0.965 10 0 ACAERM Cn1cc(N=CCC(=O)[O-])cn1 379318269 571907288 /nfs/dbraw/zinc/90/72/88/571907288.db2.gz KDISLIMDAPGART-IHWYPQMZSA-N -1 0 167.168 0.430 10 0 ACAERM CCNc1c(N)noc1C(=O)[O-] 39184914 571907409 /nfs/dbraw/zinc/90/74/09/571907409.db2.gz LJHYHLTVOWMOHK-UHFFFAOYSA-N -1 0 171.156 0.387 10 0 ACAERM COc1cc(=O)[n-]c(OC)n1 39192816 571907419 /nfs/dbraw/zinc/90/74/19/571907419.db2.gz QLWSZPOUFUHKDF-UHFFFAOYSA-N -1 0 156.141 0.199 10 0 ACAERM O=C([O-])c1ccccc1CN[N+](=O)[O-] 687728641 571907772 /nfs/dbraw/zinc/90/77/72/571907772.db2.gz UTPQOCIJLSDFAA-UHFFFAOYSA-N -1 0 196.162 0.666 10 0 ACAERM Cc1cccc(S(=O)(=O)[O-])c1N 39194022 571907850 /nfs/dbraw/zinc/90/78/50/571907850.db2.gz WZLXCJRMZVZVTB-UHFFFAOYSA-N -1 0 187.220 0.824 10 0 ACAERM COC[C@@H](NOC(C)(C)C)C(=O)[O-] 234727854 571907867 /nfs/dbraw/zinc/90/78/67/571907867.db2.gz UNAJJLUGKXETOH-ZCFIWIBFSA-N -1 0 191.227 0.406 10 0 ACAERM CC1=CC(=O)O[C@@H](C)[C@@H]1C(=O)[O-] 687728977 571907895 /nfs/dbraw/zinc/90/78/95/571907895.db2.gz VCMWPUSKMMUHBM-CAHLUQPWSA-N -1 0 170.164 0.579 10 0 ACAERM CCOC([O-])=NC(=O)OC 39203227 571908048 /nfs/dbraw/zinc/90/80/48/571908048.db2.gz OVQHPTDODDUNCB-UHFFFAOYSA-N -1 0 147.130 0.499 10 0 ACAERM CC1=CC(=O)O[C@H](C)[C@@H]1C(=O)[O-] 687728979 571908172 /nfs/dbraw/zinc/90/81/72/571908172.db2.gz VCMWPUSKMMUHBM-IYSWYEEDSA-N -1 0 170.164 0.579 10 0 ACAERM COC[C@@H](NOCC(C)C)C(=O)[O-] 234728079 571908277 /nfs/dbraw/zinc/90/82/77/571908277.db2.gz IVOMNNXQVPIJML-SSDOTTSWSA-N -1 0 191.227 0.263 10 0 ACAERM C[C@H](CC(=O)[O-])Cc1cn(C)nn1 235438097 571908793 /nfs/dbraw/zinc/90/87/93/571908793.db2.gz AHIUCGDPFKWLCX-LURJTMIESA-N -1 0 183.211 0.468 10 0 ACAERM CC1(C)S[C@@H]1C(=O)[O-] 39200142 571908487 /nfs/dbraw/zinc/90/84/87/571908487.db2.gz HYUQPYGZEOFNNY-GSVOUGTGSA-N -1 0 132.184 0.965 10 0 ACAERM O=C([O-])CCC(=O)c1ccc[n+]([O-])c1 687728637 571908735 /nfs/dbraw/zinc/90/87/35/571908735.db2.gz OMWRFZVLPAGITP-UHFFFAOYSA-N -1 0 195.174 0.368 10 0 ACAERM Cc1cc(C(=O)[O-])c[n+]([O-])c1 687728631 571909118 /nfs/dbraw/zinc/90/91/18/571909118.db2.gz FFVSUVFJBOVKKL-UHFFFAOYSA-N -1 0 153.137 0.327 10 0 ACAERM CC(C)(C)N1C(=O)C[C@H]1CC(=O)[O-] 145386916 571909333 /nfs/dbraw/zinc/90/93/33/571909333.db2.gz OZSZUQRQZWEDIH-LURJTMIESA-N -1 0 185.223 0.861 10 0 ACAERM CC1=CC(=O)O[C@@H](C)[C@H]1C(=O)[O-] 687728978 571909561 /nfs/dbraw/zinc/90/95/61/571909561.db2.gz VCMWPUSKMMUHBM-FSPLSTOPSA-N -1 0 170.164 0.579 10 0 ACAERM O=c1[n-]nnn1C1CCCCC1 39207474 571909595 /nfs/dbraw/zinc/90/95/95/571909595.db2.gz RFGMNHVXOIHQPZ-UHFFFAOYSA-N -1 0 168.200 0.884 10 0 ACAERM CN(N)[C@H](C(=O)[O-])c1ccccc1 39204941 571909520 /nfs/dbraw/zinc/90/95/20/571909520.db2.gz XWTONXVEMBHNAF-QMMMGPOBSA-N -1 0 180.207 0.618 10 0 ACAERM Cc1nc(CNCC(=O)[O-])n(C)c1C 22862233 571910117 /nfs/dbraw/zinc/91/01/17/571910117.db2.gz AFZQWOFOLLLPOQ-UHFFFAOYSA-N -1 0 197.238 0.211 10 0 ACAERM C[C@H](CCCO)N/C=C/C(=O)[O-] 235442509 571909875 /nfs/dbraw/zinc/90/98/75/571909875.db2.gz DLCKEXCTTHTIPV-SMMXGFFBSA-N -1 0 173.212 0.335 10 0 ACAERM O=C([O-])C/C=C1\CCOC1 687677932 571910016 /nfs/dbraw/zinc/91/00/16/571910016.db2.gz AFMUGFFCIUYKOU-LZCJLJQNSA-N -1 0 142.154 0.808 10 0 ACAERM O=C([O-])Cc1cc(=O)[nH]nc1Cl 39207662 571910771 /nfs/dbraw/zinc/91/07/71/571910771.db2.gz BGNYFTXSELAESD-UHFFFAOYSA-N -1 0 188.570 0.463 10 0 ACAERM C[C@@H]1CS(=O)(=O)CC[C@H]1C(=O)[O-] 214691636 571911180 /nfs/dbraw/zinc/91/11/80/571911180.db2.gz ASGQAOPEQQENQX-PHDIDXHHSA-N -1 0 192.236 0.142 10 0 ACAERM COC(=O)/C=C1/C[C@@H]1C(=O)[O-] 687678207 571911953 /nfs/dbraw/zinc/91/19/53/571911953.db2.gz IGQUBHQYZAXGOS-XUELKZDXSA-N -1 0 156.137 0.190 10 0 ACAERM COC(=O)/C=C1/C[C@H]1C(=O)[O-] 687678206 571911890 /nfs/dbraw/zinc/91/18/90/571911890.db2.gz IGQUBHQYZAXGOS-CLBPYYFESA-N -1 0 156.137 0.190 10 0 ACAERM Cc1c(COCC(=O)[O-])cnn1C 2537906 571912820 /nfs/dbraw/zinc/91/28/20/571912820.db2.gz LJTJUBSRNIQCCB-UHFFFAOYSA-N -1 0 184.195 0.330 10 0 ACAERM CC[C@@H](O)C[C@@H](C)C(=O)[O-] 39221800 571912283 /nfs/dbraw/zinc/91/22/83/571912283.db2.gz IEKOVOZDWRKMKM-PHDIDXHHSA-N -1 0 146.186 0.868 10 0 ACAERM CC[C@H](O)C[C@H](C)C(=O)[O-] 39221802 571912442 /nfs/dbraw/zinc/91/24/42/571912442.db2.gz IEKOVOZDWRKMKM-WDSKDSINSA-N -1 0 146.186 0.868 10 0 ACAERM CCC(=O)c1cnncc1C(=O)[O-] 39236155 571912457 /nfs/dbraw/zinc/91/24/57/571912457.db2.gz HLDGWQZHOKZOPK-UHFFFAOYSA-N -1 0 180.163 0.768 10 0 ACAERM C[C@H](CN(C)C(=O)C(F)F)C(=O)[O-] 235448663 571912935 /nfs/dbraw/zinc/91/29/35/571912935.db2.gz BNVSCZYQXQNUNC-SCSAIBSYSA-N -1 0 195.165 0.431 10 0 ACAERM CC[C@@H](COC)C(=O)[O-] 39238367 571913192 /nfs/dbraw/zinc/91/31/92/571913192.db2.gz WFZMSGKKLBCPRL-YFKPBYRVSA-N -1 0 132.159 0.744 10 0 ACAERM Cc1ccc(-n2[nH]c(=O)[n-]c2=O)cc1 39225493 571913225 /nfs/dbraw/zinc/91/32/25/571913225.db2.gz QSKPQYVBBGCKQZ-UHFFFAOYSA-N -1 0 191.190 0.987 10 0 ACAERM CC[C@@H](O)C[C@H](C)C(=O)[O-] 39221804 571913562 /nfs/dbraw/zinc/91/35/62/571913562.db2.gz IEKOVOZDWRKMKM-NTSWFWBYSA-N -1 0 146.186 0.868 10 0 ACAERM Cc1cccc(C(=O)[O-])c1C(N)=O 39218980 571913492 /nfs/dbraw/zinc/91/34/92/571913492.db2.gz CNGRXEGLSOHJAI-UHFFFAOYSA-N -1 0 179.175 0.792 10 0 ACAERM CC[C@@](C)(NO)C(=O)[O-] 39072768 571913499 /nfs/dbraw/zinc/91/34/99/571913499.db2.gz WHNKOPSGZQZYPU-RXMQYKEDSA-N -1 0 133.147 0.219 10 0 ACAERM CC[C@H](O)C[C@@H](C)C(=O)[O-] 39221798 571913571 /nfs/dbraw/zinc/91/35/71/571913571.db2.gz IEKOVOZDWRKMKM-RITPCOANSA-N -1 0 146.186 0.868 10 0 ACAERM O=C([O-])Cc1ccccc(=O)c1O 39246565 571914212 /nfs/dbraw/zinc/91/42/12/571914212.db2.gz DGLQAXAPAGQJPU-UHFFFAOYSA-N -1 0 180.159 0.380 10 0 ACAERM COc1ccc(-c2nc(=O)o[n-]2)nn1 39243947 571914435 /nfs/dbraw/zinc/91/44/35/571914435.db2.gz HOPWAGGSYAVCFH-UHFFFAOYSA-N -1 0 194.150 0.241 10 0 ACAERM CC[C@H](O)C(C)(C)C(=O)[O-] 39248337 571914829 /nfs/dbraw/zinc/91/48/29/571914829.db2.gz DDUKNAMAZYSXNR-YFKPBYRVSA-N -1 0 146.186 0.868 10 0 ACAERM CSc1nc(=O)s[n-]1 39250747 571914836 /nfs/dbraw/zinc/91/48/36/571914836.db2.gz HHYZZHKIBLNHEX-UHFFFAOYSA-N -1 0 148.212 0.966 10 0 ACAERM CO[P@@](=O)([O-])N(C)C 39239056 571914844 /nfs/dbraw/zinc/91/48/44/571914844.db2.gz RDJBBFMINVMXLX-UHFFFAOYSA-N -1 0 139.091 0.295 10 0 ACAERM CONC(=O)[C@H](C)[C@@H](C)C(=O)[O-] 234733812 571914937 /nfs/dbraw/zinc/91/49/37/571914937.db2.gz INFQPOQRUXRFCJ-RFZPGFLSSA-N -1 0 175.184 0.021 10 0 ACAERM CONC(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 234732844 571915047 /nfs/dbraw/zinc/91/50/47/571915047.db2.gz INFQPOQRUXRFCJ-CRCLSJGQSA-N -1 0 175.184 0.021 10 0 ACAERM CCS[C@H](O)C(=O)[O-] 39241302 571915192 /nfs/dbraw/zinc/91/51/92/571915192.db2.gz XYQMTNXGCTYGBJ-BYPYZUCNSA-N -1 0 136.172 0.143 10 0 ACAERM Cc1nn(C)cc1COCC(=O)[O-] 2537905 571915299 /nfs/dbraw/zinc/91/52/99/571915299.db2.gz HUVPTBWFZADCAA-UHFFFAOYSA-N -1 0 184.195 0.330 10 0 ACAERM CCS[C@@H](O)C(=O)[O-] 39241303 571915547 /nfs/dbraw/zinc/91/55/47/571915547.db2.gz XYQMTNXGCTYGBJ-SCSAIBSYSA-N -1 0 136.172 0.143 10 0 ACAERM CONC(=O)[C@@H](C)[C@H](C)C(=O)[O-] 234732879 571915613 /nfs/dbraw/zinc/91/56/13/571915613.db2.gz INFQPOQRUXRFCJ-WHFBIAKZSA-N -1 0 175.184 0.021 10 0 ACAERM O=C([O-])CCC1=NC(=O)N=C1 39252588 571916095 /nfs/dbraw/zinc/91/60/95/571916095.db2.gz HXDKQIRNIHOPOF-UHFFFAOYSA-N -1 0 154.125 0.497 10 0 ACAERM COC1CC([NH2+][C@@H](C)c2nnn[n-]2)C1 234734443 571916124 /nfs/dbraw/zinc/91/61/24/571916124.db2.gz OIZJOCFVEPYEJF-VTSJMVTISA-N -1 0 197.242 0.028 10 0 ACAERM O=[S@@]([O-])[C@@H](O)c1ccccc1 39255250 571916220 /nfs/dbraw/zinc/91/62/20/571916220.db2.gz AVTHVGGRMOXBFF-SSDOTTSWSA-N -1 0 172.205 0.899 10 0 ACAERM C[C@H]1ON=C(C(=O)[O-])[C@H]1C 39390858 571926660 /nfs/dbraw/zinc/92/66/60/571926660.db2.gz PPZHWALLWQJEGM-IUYQGCFVSA-N -1 0 143.142 0.482 10 0 ACAERM C[C@H](C[NH2+]Cc1ccncn1)C(=O)[O-] 235458412 571916529 /nfs/dbraw/zinc/91/65/29/571916529.db2.gz DENMGTUWNRDSEL-SSDOTTSWSA-N -1 0 195.222 0.287 10 0 ACAERM C[C@H](C[NH+]1CCCC1)N/C=C/C(=O)[O-] 235460562 571916972 /nfs/dbraw/zinc/91/69/72/571916972.db2.gz ZBANEWCUERUXAI-XNPJLODASA-N -1 0 198.266 0.659 10 0 ACAERM C[C@H](CNC(=O)C(F)F)C(=O)[O-] 235461458 571917241 /nfs/dbraw/zinc/91/72/41/571917241.db2.gz QTRRLJJXJUVSAE-GSVOUGTGSA-N -1 0 181.138 0.088 10 0 ACAERM O=[P@@]([O-])(O)Cc1ccco1 39253645 571917272 /nfs/dbraw/zinc/91/72/72/571917272.db2.gz JYHDDHZWHPYNIV-UHFFFAOYSA-N -1 0 162.081 0.957 10 0 ACAERM O=[S@@]([O-])[C@H](O)c1ccccc1 39255249 571917594 /nfs/dbraw/zinc/91/75/94/571917594.db2.gz AVTHVGGRMOXBFF-ZETCQYMHSA-N -1 0 172.205 0.899 10 0 ACAERM CCn1cc(C)c(=O)c(C(=O)[O-])c1 39255841 571917606 /nfs/dbraw/zinc/91/76/06/571917606.db2.gz PQWUKRSAKRRTQW-UHFFFAOYSA-N -1 0 181.191 0.875 10 0 ACAERM CC1(C)C[C@H](O)[C@@H](C(=O)[O-])C1 39270156 571918458 /nfs/dbraw/zinc/91/84/58/571918458.db2.gz XDLFPGJYWNZJDN-WDSKDSINSA-N -1 0 158.197 0.868 10 0 ACAERM O=C1c2cccc(O)c2C[C@@H]1O 139304066 571918047 /nfs/dbraw/zinc/91/80/47/571918047.db2.gz UPCJGOVCWPQBCT-QMMMGPOBSA-N -1 0 164.160 0.492 10 0 ACAERM CC(C)COC(=O)C(=O)[O-] 39268227 571919259 /nfs/dbraw/zinc/91/92/59/571919259.db2.gz VMPGLVWHLGOGIQ-UHFFFAOYSA-N -1 0 146.142 0.270 10 0 ACAERM O=C1c2cccc(O)c2C[C@H]1O 139304192 571918448 /nfs/dbraw/zinc/91/84/48/571918448.db2.gz UPCJGOVCWPQBCT-MRVPVSSYSA-N -1 0 164.160 0.492 10 0 ACAERM CCOC([O-])=NC(=S)OC 39274836 571919030 /nfs/dbraw/zinc/91/90/30/571919030.db2.gz IPMIHFSNHAJCOI-UHFFFAOYSA-N -1 0 163.198 0.664 10 0 ACAERM CC1(C)C[C@@H](O)[C@H](C(=O)[O-])C1 39270155 571919810 /nfs/dbraw/zinc/91/98/10/571919810.db2.gz XDLFPGJYWNZJDN-PHDIDXHHSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)[C@@H](O)[P@@](=O)([O-])O 39275103 571919850 /nfs/dbraw/zinc/91/98/50/571919850.db2.gz NCSVFERDDBHVCB-BYPYZUCNSA-N -1 0 154.102 0.139 10 0 ACAERM CC1(C)C[C@H](C(=O)[O-])[C@H](O)C1 39270154 571920068 /nfs/dbraw/zinc/92/00/68/571920068.db2.gz XDLFPGJYWNZJDN-NTSWFWBYSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)CNCS(=O)(=O)[O-] 39275335 571920233 /nfs/dbraw/zinc/92/02/33/571920233.db2.gz GGLDZFVHFMLYRQ-UHFFFAOYSA-N -1 0 167.230 0.077 10 0 ACAERM CCC([NH3+])(CC)P(=O)([O-])[O-] 39262993 571920303 /nfs/dbraw/zinc/92/03/03/571920303.db2.gz VDBJTIRVVAWFCY-UHFFFAOYSA-N -1 0 167.145 0.639 10 0 ACAERM CONC[C@@H](C(=O)[O-])C(F)(F)F 234738557 571920305 /nfs/dbraw/zinc/92/03/05/571920305.db2.gz BRCGOWURNHZSCN-VKHMYHEASA-N -1 0 187.117 0.401 10 0 ACAERM CC1(C)C[C@H](O)[C@H](C(=O)[O-])C1 39270157 571920320 /nfs/dbraw/zinc/92/03/20/571920320.db2.gz XDLFPGJYWNZJDN-RITPCOANSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)[C@H](O)[P@@](=O)([O-])O 39275104 571920485 /nfs/dbraw/zinc/92/04/85/571920485.db2.gz NCSVFERDDBHVCB-SCSAIBSYSA-N -1 0 154.102 0.139 10 0 ACAERM O=C([O-])C=Cc1n[nH]c2c1CCC2 687679653 571920574 /nfs/dbraw/zinc/92/05/74/571920574.db2.gz YPFMHGOUCLZRGC-PLNGDYQASA-N -1 0 178.191 0.996 10 0 ACAERM C[C@H]1OP(=O)([O-])O[C@@H]1C 39335561 571921005 /nfs/dbraw/zinc/92/10/05/571921005.db2.gz PNPRZLHZFYSHIE-QWWZWVQMSA-N -1 0 152.086 0.911 10 0 ACAERM CONCc1cc(C(=O)[O-])no1 234740633 571921052 /nfs/dbraw/zinc/92/10/52/571921052.db2.gz PGDCBOUMHKKLFZ-UHFFFAOYSA-N -1 0 172.140 0.024 10 0 ACAERM N1=NC([N-]c2nn[nH]n2)N=N1 39324680 571921179 /nfs/dbraw/zinc/92/11/79/571921179.db2.gz PHHNQABLOGMNAA-UHFFFAOYSA-N -1 0 153.109 0.809 10 0 ACAERM CONCc1cc(C(=O)[O-])oc1C 234740682 571921267 /nfs/dbraw/zinc/92/12/67/571921267.db2.gz IBWNSHHLGMHPQO-UHFFFAOYSA-N -1 0 185.179 0.937 10 0 ACAERM O=C([O-])C[C@@H]1C=CC(F)(F)[C@@H]1O 39317451 571921327 /nfs/dbraw/zinc/92/13/27/571921327.db2.gz JOFBYRHFWSCMLV-UJURSFKZSA-N -1 0 178.134 0.643 10 0 ACAERM O=Cc1ccccc1C(=O)C(=O)[O-] 139369321 571921396 /nfs/dbraw/zinc/92/13/96/571921396.db2.gz KHYCMJILUCJFJL-UHFFFAOYSA-N -1 0 178.143 0.766 10 0 ACAERM CONC[C@H](C(=O)[O-])C(F)(F)F 234739539 571921755 /nfs/dbraw/zinc/92/17/55/571921755.db2.gz BRCGOWURNHZSCN-GSVOUGTGSA-N -1 0 187.117 0.401 10 0 ACAERM CONCc1cc(C)c(C(=O)[O-])o1 234740784 571921625 /nfs/dbraw/zinc/92/16/25/571921625.db2.gz FMNNTOYMTAEGNJ-UHFFFAOYSA-N -1 0 185.179 0.937 10 0 ACAERM COCCCCS(=O)(=O)[O-] 39317992 571922088 /nfs/dbraw/zinc/92/20/88/571922088.db2.gz NOVPUEUJDUZKBM-UHFFFAOYSA-N -1 0 168.214 0.301 10 0 ACAERM C[C@@H]1O[P@](=O)([O-])O[C@@H]1C 39335555 571922368 /nfs/dbraw/zinc/92/23/68/571922368.db2.gz PNPRZLHZFYSHIE-ZXZARUISSA-N -1 0 152.086 0.911 10 0 ACAERM O=C([O-])C[C@H]1C=CC(F)(F)[C@H]1O 39317454 571922378 /nfs/dbraw/zinc/92/23/78/571922378.db2.gz JOFBYRHFWSCMLV-XINAWCOVSA-N -1 0 178.134 0.643 10 0 ACAERM CONCc1cccc(C(=O)[O-])n1 234741853 571922491 /nfs/dbraw/zinc/92/24/91/571922491.db2.gz WNFNAVLBLZTFBX-UHFFFAOYSA-N -1 0 182.179 0.431 10 0 ACAERM C[C@H](Cn1cccn1)N/C=C/C(=O)[O-] 235476688 571922658 /nfs/dbraw/zinc/92/26/58/571922658.db2.gz ANMWVTAVKFZCGF-RYEJSQLPSA-N -1 0 195.222 0.460 10 0 ACAERM C[C@@H]1OP(=O)([O-])O[C@H]1C 39335558 571922681 /nfs/dbraw/zinc/92/26/81/571922681.db2.gz PNPRZLHZFYSHIE-IMJSIDKUSA-N -1 0 152.086 0.911 10 0 ACAERM CONCc1ccoc1C(=O)[O-] 234742161 571922718 /nfs/dbraw/zinc/92/27/18/571922718.db2.gz XWLLHYSZFFYNCY-UHFFFAOYSA-N -1 0 171.152 0.629 10 0 ACAERM C[C@H](CO)[C@@H](C)N/C=C/C(=O)[O-] 235479934 571923240 /nfs/dbraw/zinc/92/32/40/571923240.db2.gz GXAHVUBLXKHOFI-KYNVUQBWSA-N -1 0 173.212 0.191 10 0 ACAERM CCNC(=O)CS/C=C/C(=O)[O-] 300781612 571923354 /nfs/dbraw/zinc/92/33/54/571923354.db2.gz VCSTYTYQCHEVKR-ONEGZZNKSA-N -1 0 189.236 0.454 10 0 ACAERM COc1ccoc1[C@@H]1OC(=O)[N-]C1=O 39350310 571923358 /nfs/dbraw/zinc/92/33/58/571923358.db2.gz JQVQSVMYSSVHSS-LURJTMIESA-N -1 0 197.146 0.596 10 0 ACAERM O=C1[N-]C(=O)[C@H](c2ccco2)O1 39350253 571923636 /nfs/dbraw/zinc/92/36/36/571923636.db2.gz KDWBOVODCFQSBA-YFKPBYRVSA-N -1 0 167.120 0.587 10 0 ACAERM CCn1cccc1[C@@H]1OC(=O)[N-]C1=O 39382375 571923571 /nfs/dbraw/zinc/92/35/71/571923571.db2.gz MMMKJJVYGJZEKK-ZETCQYMHSA-N -1 0 194.190 0.816 10 0 ACAERM CONCc1csc(C(=O)[O-])n1 234742528 571923644 /nfs/dbraw/zinc/92/36/44/571923644.db2.gz UGUHNROXALNRDU-UHFFFAOYSA-N -1 0 188.208 0.492 10 0 ACAERM CONCc1ccc(CC(=O)[O-])cc1 234741389 571923657 /nfs/dbraw/zinc/92/36/57/571923657.db2.gz JYUWLDSOLXCTPQ-UHFFFAOYSA-N -1 0 195.218 0.965 10 0 ACAERM COc1nccc(/C=C\C(=O)[O-])n1 687680023 571923799 /nfs/dbraw/zinc/92/37/99/571923799.db2.gz DEVMISDGUQTESQ-IHWYPQMZSA-N -1 0 180.163 0.583 10 0 ACAERM Cc1ccc([C@@H]2OC(=O)[N-]C2=O)o1 39350316 571924339 /nfs/dbraw/zinc/92/43/39/571924339.db2.gz NWGZZMVJNSHLJU-LURJTMIESA-N -1 0 181.147 0.896 10 0 ACAERM Nc1ccc2c(c1)OS(=O)(=O)[N-]2 39351375 571924527 /nfs/dbraw/zinc/92/45/27/571924527.db2.gz BHBBJYCEIJDRCN-UHFFFAOYSA-N -1 0 186.192 0.318 10 0 ACAERM CONCc1cc(C(=O)[O-])c(C)o1 234740576 571924166 /nfs/dbraw/zinc/92/41/66/571924166.db2.gz VXXDARFBEMOMMD-UHFFFAOYSA-N -1 0 185.179 0.937 10 0 ACAERM COC[C@@H]1[C@@H](C(=O)[O-])C1(C)C 39383458 571924186 /nfs/dbraw/zinc/92/41/86/571924186.db2.gz RFIBAKPNIKECNC-RITPCOANSA-N -1 0 158.197 0.990 10 0 ACAERM Cc1cc([C@@H]2OC(=O)[N-]C2=O)on1 39382386 571924266 /nfs/dbraw/zinc/92/42/66/571924266.db2.gz IKIGHEVZWCLYHB-YFKPBYRVSA-N -1 0 182.135 0.291 10 0 ACAERM COC[C@H]1[C@H](C(=O)[O-])C1(C)C 39383457 571925163 /nfs/dbraw/zinc/92/51/63/571925163.db2.gz RFIBAKPNIKECNC-NTSWFWBYSA-N -1 0 158.197 0.990 10 0 ACAERM O=C([O-])CCn1sccc1=O 39372239 571925334 /nfs/dbraw/zinc/92/53/34/571925334.db2.gz TYLPSQGERCNAEF-UHFFFAOYSA-N -1 0 173.193 0.385 10 0 ACAERM COC[C@H]1[C@@H](C(=O)[O-])C1(C)C 39383459 571925423 /nfs/dbraw/zinc/92/54/23/571925423.db2.gz RFIBAKPNIKECNC-WDSKDSINSA-N -1 0 158.197 0.990 10 0 ACAERM O=C1[N-]C(=O)[C@H](c2ccoc2)O1 39350241 571925616 /nfs/dbraw/zinc/92/56/16/571925616.db2.gz WHNCQNLFZNRFLR-YFKPBYRVSA-N -1 0 167.120 0.587 10 0 ACAERM COC[C@@H]1[C@H](C(=O)[O-])C1(C)C 39383456 571925628 /nfs/dbraw/zinc/92/56/28/571925628.db2.gz RFIBAKPNIKECNC-PHDIDXHHSA-N -1 0 158.197 0.990 10 0 ACAERM CC(=O)NCS[C@@H](C)C(=O)[O-] 196146266 571925960 /nfs/dbraw/zinc/92/59/60/571925960.db2.gz DMRRCPADKPYVKS-BYPYZUCNSA-N -1 0 177.225 0.286 10 0 ACAERM CC(=O)NCS[C@H](C)C(=O)[O-] 196146276 571926046 /nfs/dbraw/zinc/92/60/46/571926046.db2.gz DMRRCPADKPYVKS-SCSAIBSYSA-N -1 0 177.225 0.286 10 0 ACAERM O=C([O-])/C=C/[C@@H]1CCCS1(=O)=O 687681053 571926165 /nfs/dbraw/zinc/92/61/65/571926165.db2.gz WVRTZDCHDMKCCG-YUDCMIJISA-N -1 0 190.220 0.204 10 0 ACAERM CONCc1occc1C(=O)[O-] 234742797 571926278 /nfs/dbraw/zinc/92/62/78/571926278.db2.gz JYXFSIAWXFBGFA-UHFFFAOYSA-N -1 0 171.152 0.629 10 0 ACAERM O=C([O-])/C=C/c1nnn2ccccc12 687680859 571926357 /nfs/dbraw/zinc/92/63/57/571926357.db2.gz VWLIOXJIWITZDL-SNAWJCMRSA-N -1 0 189.174 0.827 10 0 ACAERM O=C1[N-]C(=O)N2CCCC=C12 39409753 571926573 /nfs/dbraw/zinc/92/65/73/571926573.db2.gz RRYMBFYMQVTYEA-UHFFFAOYSA-N -1 0 152.153 0.216 10 0 ACAERM O=S(=O)([O-])C/C=C1/CCCOC1 687681362 571927203 /nfs/dbraw/zinc/92/72/03/571927203.db2.gz GSMFFDSVUIANEL-CLTKARDFSA-N -1 0 192.236 0.611 10 0 ACAERM C[C@@H]1ON=C(C(=O)[O-])[C@H]1C 39390856 571927207 /nfs/dbraw/zinc/92/72/07/571927207.db2.gz PPZHWALLWQJEGM-IMJSIDKUSA-N -1 0 143.142 0.482 10 0 ACAERM O=C([O-])/C=C/[C@H]1CCCS1(=O)=O 687681052 571927279 /nfs/dbraw/zinc/92/72/79/571927279.db2.gz WVRTZDCHDMKCCG-FCJGRKLLSA-N -1 0 190.220 0.204 10 0 ACAERM O=C([O-])/C=C/[C@H]1CCS(=O)(=O)C1 687681046 571927508 /nfs/dbraw/zinc/92/75/08/571927508.db2.gz HMKVRSOVSRPCAT-IPWVHJGXSA-N -1 0 190.220 0.062 10 0 ACAERM CC(C)(C)C(=O)c1cn([O-])nn1 39398273 571927670 /nfs/dbraw/zinc/92/76/70/571927670.db2.gz GSJCQVRQZRXLAK-UHFFFAOYSA-N -1 0 169.184 0.744 10 0 ACAERM Nc1ccc([O-])c2c1cc[nH][n+]2=O 687808239 571927932 /nfs/dbraw/zinc/92/79/32/571927932.db2.gz KNRZCKAXDUEQET-UHFFFAOYSA-O -1 0 178.171 0.370 10 0 ACAERM C[C@@H]1ON=C(C(=O)[O-])[C@@H]1C 39390855 571927902 /nfs/dbraw/zinc/92/79/02/571927902.db2.gz PPZHWALLWQJEGM-DMTCNVIQSA-N -1 0 143.142 0.482 10 0 ACAERM C[C@H]1CC(=O)O[C@@]1(C)C(=O)[O-] 39386349 571927966 /nfs/dbraw/zinc/92/79/66/571927966.db2.gz YZSAAFPSSTZXMN-MHTLYPKNSA-N -1 0 158.153 0.413 10 0 ACAERM O=C([O-])/C=C/[C@@H]1CCS(=O)(=O)C1 687681047 571927975 /nfs/dbraw/zinc/92/79/75/571927975.db2.gz HMKVRSOVSRPCAT-UGQQDIOTSA-N -1 0 190.220 0.062 10 0 ACAERM CC(=O)N[C@H]1C[C@H](C(=O)[O-])C1(C)C 39476633 571929082 /nfs/dbraw/zinc/92/90/82/571929082.db2.gz IBTGEOTZZQDPGQ-RQJHMYQMSA-N -1 0 185.223 0.622 10 0 ACAERM CC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1(C)C 39476637 571929432 /nfs/dbraw/zinc/92/94/32/571929432.db2.gz IBTGEOTZZQDPGQ-BQBZGAKWSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@]12C[C@@]1(C(=O)[O-])N1C(=O)C[C@H]1S2 39414633 571929443 /nfs/dbraw/zinc/92/94/43/571929443.db2.gz ABYWHWXNGXXRGX-DTLFHODZSA-N -1 0 199.231 0.277 10 0 ACAERM COc1ncc(/C=C\C(=O)[O-])c(C)n1 687681578 571930706 /nfs/dbraw/zinc/93/07/06/571930706.db2.gz DMGKPLSZZGBKGH-ARJAWSKDSA-N -1 0 194.190 0.891 10 0 ACAERM C[C@H](Cn1ccnc1)N/C=C/C(=O)[O-] 235492397 571930918 /nfs/dbraw/zinc/93/09/18/571930918.db2.gz ZXDDYHVFZPKOIS-UFUPEUMYSA-N -1 0 195.222 0.460 10 0 ACAERM CC(=O)N[C@@H]1C[C@@H](C(=O)[O-])C1(C)C 39476635 571931126 /nfs/dbraw/zinc/93/11/26/571931126.db2.gz IBTGEOTZZQDPGQ-NKWVEPMBSA-N -1 0 185.223 0.622 10 0 ACAERM CCOC(=O)Cn1[n-]c(CC)cc1=O 70824797 571931328 /nfs/dbraw/zinc/93/13/28/571931328.db2.gz LBVBBEDPRQCRNH-UHFFFAOYSA-N -1 0 198.222 0.302 10 0 ACAERM CC[C@@](F)(C(=O)[O-])C(=O)OC 39616769 571931404 /nfs/dbraw/zinc/93/14/04/571931404.db2.gz ZXVDURWNSWCPQQ-ZCFIWIBFSA-N -1 0 164.132 0.362 10 0 ACAERM CO[C@@H](CC(C)(C)OC)C(=O)[O-] 234746645 571931569 /nfs/dbraw/zinc/93/15/69/571931569.db2.gz VSMDSJDXGJQGFI-LURJTMIESA-N -1 0 176.212 0.901 10 0 ACAERM CO[C@@H](C)Cn1cnc(C(=O)[O-])c1 234751663 571931913 /nfs/dbraw/zinc/93/19/13/571931913.db2.gz XLWLQLHHMZHVSC-LURJTMIESA-N -1 0 184.195 0.616 10 0 ACAERM COCCOC/C=C(\C)C(=O)[O-] 214614318 571932104 /nfs/dbraw/zinc/93/21/04/571932104.db2.gz VNEMGBVIZNZUEG-XVNBXDOJSA-N -1 0 174.196 0.680 10 0 ACAERM CCCn1c(C(=O)[O-])cn(CC)c1=O 711256081 571932200 /nfs/dbraw/zinc/93/22/00/571932200.db2.gz KBWSJMYATMNTBV-UHFFFAOYSA-N -1 0 198.222 0.778 10 0 ACAERM COC(=O)C(=O)[PH](C)(C)[O-] 39594070 571932318 /nfs/dbraw/zinc/93/23/18/571932318.db2.gz ZTJBOUVGFGBXIW-RXMQYKEDSA-N -1 0 166.113 0.101 10 0 ACAERM CCOC(=O)[C@@](C)(F)C(=O)[O-] 39616762 571933848 /nfs/dbraw/zinc/93/38/48/571933848.db2.gz OWFHJVJZEQPHJK-LURJTMIESA-N -1 0 164.132 0.362 10 0 ACAERM CCO[P@@](=O)([O-])OC 39598789 571932945 /nfs/dbraw/zinc/93/29/45/571932945.db2.gz XMNQCSOOUOJOLR-UHFFFAOYSA-N -1 0 140.075 0.770 10 0 ACAERM O=C1NC(=S)NC[C@H]1C(F)(F)F 39596191 571933117 /nfs/dbraw/zinc/93/31/17/571933117.db2.gz VMNPUVKBPHVBMS-UWTATZPHSA-N -1 0 198.169 0.169 10 0 ACAERM O=C1NC(=S)NC[C@@H]1C(F)(F)F 39596188 571933155 /nfs/dbraw/zinc/93/31/55/571933155.db2.gz VMNPUVKBPHVBMS-REOHCLBHSA-N -1 0 198.169 0.169 10 0 ACAERM CC[C@](F)(C(=O)[O-])C(=O)OC 39616770 571933348 /nfs/dbraw/zinc/93/33/48/571933348.db2.gz ZXVDURWNSWCPQQ-LURJTMIESA-N -1 0 164.132 0.362 10 0 ACAERM COC(=O)C(=O)[PH](C)(C)[O-] 39594067 571933384 /nfs/dbraw/zinc/93/33/84/571933384.db2.gz ZTJBOUVGFGBXIW-YFKPBYRVSA-N -1 0 166.113 0.101 10 0 ACAERM C[C@H](Cc1cn(C)nn1)[C@@H](C)C(=O)[O-] 235493232 571933777 /nfs/dbraw/zinc/93/37/77/571933777.db2.gz KRNOTJOPANPGJI-RNFRBKRXSA-N -1 0 197.238 0.714 10 0 ACAERM C[C@@](C(N)=O)(C(=O)[O-])c1ccccc1 39643275 571937245 /nfs/dbraw/zinc/93/72/45/571937245.db2.gz SXKIGECDFBHOEO-SNVBAGLBSA-N -1 0 193.202 0.514 10 0 ACAERM Cc1ccc(C)n1CC[C@@H](O)C(=O)[O-] 235777956 571934073 /nfs/dbraw/zinc/93/40/73/571934073.db2.gz UHLUEALMIXNIMA-SECBINFHSA-N -1 0 197.234 0.941 10 0 ACAERM Cc1ccc(C)n1CC[C@H](O)C(=O)[O-] 235778041 571934368 /nfs/dbraw/zinc/93/43/68/571934368.db2.gz UHLUEALMIXNIMA-VIFPVBQESA-N -1 0 197.234 0.941 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)Cc1cn(C)nn1 235493300 571934556 /nfs/dbraw/zinc/93/45/56/571934556.db2.gz KRNOTJOPANPGJI-RQJHMYQMSA-N -1 0 197.238 0.714 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)Cc1nnn(C)n1 235495637 571934581 /nfs/dbraw/zinc/93/45/81/571934581.db2.gz KKGOJDGBEFZQPX-RITPCOANSA-N -1 0 198.226 0.109 10 0 ACAERM CCOC(=O)[C@](C)(F)C(=O)[O-] 39616761 571934669 /nfs/dbraw/zinc/93/46/69/571934669.db2.gz OWFHJVJZEQPHJK-ZCFIWIBFSA-N -1 0 164.132 0.362 10 0 ACAERM C[C@H](Cc1nnn(C)n1)[C@@H](C)C(=O)[O-] 235495562 571934703 /nfs/dbraw/zinc/93/47/03/571934703.db2.gz KKGOJDGBEFZQPX-PHDIDXHHSA-N -1 0 198.226 0.109 10 0 ACAERM CCCC1OCC(C(=O)[O-])CO1 39630775 571934810 /nfs/dbraw/zinc/93/48/10/571934810.db2.gz YEWPRDJGQYUNEI-UHFFFAOYSA-N -1 0 174.196 0.860 10 0 ACAERM O=C([O-])CS[C@@H]1CCCO1 225909261 571935209 /nfs/dbraw/zinc/93/52/09/571935209.db2.gz DEZHPWHCVMQFIM-ZCFIWIBFSA-N -1 0 162.210 0.941 10 0 ACAERM CN(CCCO)c1ccc(C(=O)[O-])o1 300802142 571935569 /nfs/dbraw/zinc/93/55/69/571935569.db2.gz JGZFSUTVVWXEAI-UHFFFAOYSA-N -1 0 199.206 0.796 10 0 ACAERM CC(=O)OC[C@@H]1C[C@@]1(F)C(=O)[O-] 169415353 571935712 /nfs/dbraw/zinc/93/57/12/571935712.db2.gz VCHTXODVBJCUJL-FSPLSTOPSA-N -1 0 176.143 0.362 10 0 ACAERM C[C@@H]1CC[C@H](C(=O)[O-])C[C@@H]1O 39643900 571935868 /nfs/dbraw/zinc/93/58/68/571935868.db2.gz ITWPOLXATSJTPL-VQVTYTSYSA-N -1 0 158.197 0.868 10 0 ACAERM CSc1nc(NC=O)n[nH]1 39648894 571936218 /nfs/dbraw/zinc/93/62/18/571936218.db2.gz MKVJQUYLQWTCPG-UHFFFAOYSA-N -1 0 158.186 0.095 10 0 ACAERM C/C=C(\C(=O)[O-])[C@@H](O)CC 39646513 571936311 /nfs/dbraw/zinc/93/63/11/571936311.db2.gz VUJLBRFZDBDFLP-LMXCLXGDSA-N -1 0 144.170 0.788 10 0 ACAERM C/C(=C\CN1CCN(C)C1=O)C(=O)[O-] 214651952 571936335 /nfs/dbraw/zinc/93/63/35/571936335.db2.gz XFXAGYVTNGVQKL-XVNBXDOJSA-N -1 0 198.222 0.385 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])C[C@@H]1O 39643902 571936806 /nfs/dbraw/zinc/93/68/06/571936806.db2.gz ITWPOLXATSJTPL-QYNIQEEDSA-N -1 0 158.197 0.868 10 0 ACAERM CCC[C@H](SCC(N)=O)C(=O)[O-] 167806928 571937755 /nfs/dbraw/zinc/93/77/55/571937755.db2.gz SSQZJCNMADIYQO-YFKPBYRVSA-N -1 0 191.252 0.458 10 0 ACAERM O=C([O-])CSO 79374175 571938022 /nfs/dbraw/zinc/93/80/22/571938022.db2.gz WQDDLTLTPDBLEG-UHFFFAOYSA-N -1 0 108.118 0.277 10 0 ACAERM C/C(=C/Cn1nc(C)nc1C)C(=O)[O-] 214626434 571938160 /nfs/dbraw/zinc/93/81/60/571938160.db2.gz INMCBTPQVUXJEJ-XQRVVYSFSA-N -1 0 195.222 0.926 10 0 ACAERM COc1nc(C)nc(NC(=O)[O-])n1 39126283 571938749 /nfs/dbraw/zinc/93/87/49/571938749.db2.gz WEAHDCKRWCXVPC-UHFFFAOYSA-N -1 0 184.155 0.279 10 0 ACAERM O=C([O-])NC(=O)N[C@@H]1CCCCO1 39126014 571938893 /nfs/dbraw/zinc/93/88/93/571938893.db2.gz KFNGXUNEUZPZEA-YFKPBYRVSA-N -1 0 188.183 0.490 10 0 ACAERM C/C(=C\c1ccn(C)n1)C(=O)[O-] 394805662 571939025 /nfs/dbraw/zinc/93/90/25/571939025.db2.gz VWXICZVIVZUTTO-AATRIKPKSA-N -1 0 166.180 0.908 10 0 ACAERM CCC[C@@H](SCC(N)=O)C(=O)[O-] 167806828 571939070 /nfs/dbraw/zinc/93/90/70/571939070.db2.gz SSQZJCNMADIYQO-RXMQYKEDSA-N -1 0 191.252 0.458 10 0 ACAERM COCCC1(CN/C=C/C(=O)[O-])CC1 234756171 571939076 /nfs/dbraw/zinc/93/90/76/571939076.db2.gz CMUWLJNQIZUXIN-QHHAFSJGSA-N -1 0 199.250 0.991 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@]1(O)CC(=O)[O-] 687812831 571939206 /nfs/dbraw/zinc/93/92/06/571939206.db2.gz QICXLBBWXDWNQT-CHKWXVPMSA-N -1 0 174.196 0.390 10 0 ACAERM O=C([O-])[C@H]1[C@@H]2C=CC[C@@H]21 100968275 571939579 /nfs/dbraw/zinc/93/95/79/571939579.db2.gz KAUUWVPNBGEFOG-SRQIZXRXSA-N -1 0 124.139 0.893 10 0 ACAERM CN(CC(=O)[O-])c1ccc(N)c(N)c1 234281899 571939993 /nfs/dbraw/zinc/93/99/93/571939993.db2.gz UMTLZFFTPGVWQW-UHFFFAOYSA-N -1 0 195.222 0.372 10 0 ACAERM O=C1C=C([O-])CC(=O)O1 39120736 571940216 /nfs/dbraw/zinc/94/02/16/571940216.db2.gz KPPYCPMVWIKHHK-UHFFFAOYSA-N -1 0 128.083 0.051 10 0 ACAERM O=C([O-])NC(=O)N[C@H]1CCCCO1 39126015 571940233 /nfs/dbraw/zinc/94/02/33/571940233.db2.gz KFNGXUNEUZPZEA-RXMQYKEDSA-N -1 0 188.183 0.490 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@]1(O)CC(=O)[O-] 687812832 571940423 /nfs/dbraw/zinc/94/04/23/571940423.db2.gz QICXLBBWXDWNQT-GKROBHDKSA-N -1 0 174.196 0.390 10 0 ACAERM CCC(=O)[N-]P(=O)(OC)OC 39126194 571940474 /nfs/dbraw/zinc/94/04/74/571940474.db2.gz HZYXVJSIPKQSHO-UHFFFAOYSA-N -1 0 181.128 0.914 10 0 ACAERM C/C=C/NC(=O)NCCCC(=O)[O-] 218334819 571940506 /nfs/dbraw/zinc/94/05/06/571940506.db2.gz PNJATMUPNXBOJW-GORDUTHDSA-N -1 0 186.211 0.684 10 0 ACAERM C[C@@H]1C[C@](O)(CC(=O)[O-])[C@@H](C)O1 687812833 571940523 /nfs/dbraw/zinc/94/05/23/571940523.db2.gz QICXLBBWXDWNQT-JKMUOGBPSA-N -1 0 174.196 0.390 10 0 ACAERM C[C@@H]1C[C@@](O)(CC(=O)[O-])[C@@H](C)O1 687812830 571940825 /nfs/dbraw/zinc/94/08/25/571940825.db2.gz QICXLBBWXDWNQT-ATRFCDNQSA-N -1 0 174.196 0.390 10 0 ACAERM CCC[C@@H](O)[C@@](O)(CC)C(=O)[O-] 113849392 571941807 /nfs/dbraw/zinc/94/18/07/571941807.db2.gz QQQPTDHLZREJOV-SVRRBLITSA-N -1 0 176.212 0.373 10 0 ACAERM C[C@H]1NC(=S)N[C@@H]1C([O-])=S 39132940 571941897 /nfs/dbraw/zinc/94/18/97/571941897.db2.gz VAEITMYOVXGJNN-GBXIJSLDSA-N -1 0 176.266 0.107 10 0 ACAERM O=C([O-])c1cc2n(c1)CC[C@@H](O)C2 687749931 571942078 /nfs/dbraw/zinc/94/20/78/571942078.db2.gz QCYSXVQKIURHMR-MRVPVSSYSA-N -1 0 181.191 0.493 10 0 ACAERM CCC[C@@H](O)[C@](O)(CC)C(=O)[O-] 113849397 571942314 /nfs/dbraw/zinc/94/23/14/571942314.db2.gz QQQPTDHLZREJOV-HTRCEHHLSA-N -1 0 176.212 0.373 10 0 ACAERM C[C@H]1NC(=S)N[C@H]1C([O-])=S 39132938 571943043 /nfs/dbraw/zinc/94/30/43/571943043.db2.gz VAEITMYOVXGJNN-PWNYCUMCSA-N -1 0 176.266 0.107 10 0 ACAERM COC[C@H](Nn1cccc1)C(=O)[O-] 234774027 571943222 /nfs/dbraw/zinc/94/32/22/571943222.db2.gz CQADVWREHZAFIZ-ZETCQYMHSA-N -1 0 184.195 0.131 10 0 ACAERM CCC[C@H](O)[C@](O)(CC)C(=O)[O-] 113849399 571943492 /nfs/dbraw/zinc/94/34/92/571943492.db2.gz QQQPTDHLZREJOV-POYBYMJQSA-N -1 0 176.212 0.373 10 0 ACAERM CO[C@@H](Cc1c[nH]cn1)C(=O)[O-] 39132907 571943677 /nfs/dbraw/zinc/94/36/77/571943677.db2.gz XBOOTKYLELSOTO-LURJTMIESA-N -1 0 170.168 0.052 10 0 ACAERM CO[C@H](Cc1c[nH]cn1)C(=O)[O-] 39132908 571943702 /nfs/dbraw/zinc/94/37/02/571943702.db2.gz XBOOTKYLELSOTO-ZCFIWIBFSA-N -1 0 170.168 0.052 10 0 ACAERM O=C([O-])c1cc2n(c1)C[C@@H](O)CC2 687749910 571943824 /nfs/dbraw/zinc/94/38/24/571943824.db2.gz JUHFUBUVSNJBIL-QMMMGPOBSA-N -1 0 181.191 0.493 10 0 ACAERM CCON(CC)C(=O)CC(=O)[O-] 401436403 571944195 /nfs/dbraw/zinc/94/41/95/571944195.db2.gz WSOOTZSWIBQFDW-UHFFFAOYSA-N -1 0 175.184 0.261 10 0 ACAERM O=C([O-])c1cc2n(c1)C[C@H](O)CC2 687749909 571944229 /nfs/dbraw/zinc/94/42/29/571944229.db2.gz JUHFUBUVSNJBIL-MRVPVSSYSA-N -1 0 181.191 0.493 10 0 ACAERM CC[C@@](O)(C1CC1)S(=O)(=O)[O-] 233974301 571944859 /nfs/dbraw/zinc/94/48/59/571944859.db2.gz BEXDNKWWOKEEOT-LURJTMIESA-N -1 0 180.225 0.383 10 0 ACAERM Cc1cncc2nc(CC(=O)[O-])cn12 140514964 571949407 /nfs/dbraw/zinc/94/94/07/571949407.db2.gz VWFKATSUEVVSCS-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM CC(=O)C=C([O-])c1cccnn1 140533955 571949792 /nfs/dbraw/zinc/94/97/92/571949792.db2.gz KMGAFWLBMNGMKY-UHFFFAOYSA-N -1 0 164.164 0.638 10 0 ACAERM C/C(=C/CN1C(=O)CCC1=O)C(=O)[O-] 214729906 571945832 /nfs/dbraw/zinc/94/58/32/571945832.db2.gz ABNUSJBTTHRUBC-XQRVVYSFSA-N -1 0 197.190 0.166 10 0 ACAERM Nc1cc(N)c([S-])cc1O 39135285 571946572 /nfs/dbraw/zinc/94/65/72/571946572.db2.gz DUJGFRLVVBTPEX-UHFFFAOYSA-N -1 0 156.210 0.845 10 0 ACAERM CCCC[C@H](C(N)=O)C(=O)[O-] 39135457 571946707 /nfs/dbraw/zinc/94/67/07/571946707.db2.gz USQLFLIKXFHSBZ-RXMQYKEDSA-N -1 0 159.185 0.363 10 0 ACAERM CCN(C)c1cc(C(=O)[O-])c(N)cn1 233976221 571946910 /nfs/dbraw/zinc/94/69/10/571946910.db2.gz HVWJAGBYNHMBNB-UHFFFAOYSA-N -1 0 195.222 0.818 10 0 ACAERM CN(CC(=O)[O-])c1ccc(N)cn1 11568729 571947152 /nfs/dbraw/zinc/94/71/52/571947152.db2.gz JBCVEXDMTWCMSH-UHFFFAOYSA-N -1 0 181.195 0.185 10 0 ACAERM COC[C@@H](C)C1(O)CC(C(=O)[O-])C1 687686909 571947170 /nfs/dbraw/zinc/94/71/70/571947170.db2.gz AIXYMVHNQTWLIU-SXJRXYEXSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@](O)(Oc1ccccc1)C(=O)[O-] 139507279 571951418 /nfs/dbraw/zinc/95/14/18/571951418.db2.gz GXEMMZPHKGLVPF-SECBINFHSA-N -1 0 182.175 0.859 10 0 ACAERM COC[C@H](C)C1(O)CC(C(=O)[O-])C1 687686908 571948763 /nfs/dbraw/zinc/94/87/63/571948763.db2.gz AIXYMVHNQTWLIU-PTNSZRNDSA-N -1 0 188.223 0.495 10 0 ACAERM CC[C@@H](NCl)C(=O)[O-] 31393678 571948829 /nfs/dbraw/zinc/94/88/29/571948829.db2.gz AZWATAMGZFKYHZ-GSVOUGTGSA-N -1 0 137.566 0.593 10 0 ACAERM O=C([O-])[C@H](O)/C=C\c1ccco1 221326433 571949068 /nfs/dbraw/zinc/94/90/68/571949068.db2.gz POOOYOKNSNBMIL-KFOINNEUSA-N -1 0 168.148 0.738 10 0 ACAERM [NH3+]C(C(=O)[O-])(C(=O)[O-])c1ccccc1 31518966 571949329 /nfs/dbraw/zinc/94/93/29/571949329.db2.gz WSCHSEUVLAUWSY-UHFFFAOYSA-N -1 0 195.174 0.010 10 0 ACAERM COc1nc2c(c(=O)[n-]1)CSCC2 140536841 571949826 /nfs/dbraw/zinc/94/98/26/571949826.db2.gz MIMDUIATGVWDPN-UHFFFAOYSA-N -1 0 198.247 0.568 10 0 ACAERM C[C@](O)(Oc1ccccc1)C(=O)[O-] 139507401 571950471 /nfs/dbraw/zinc/95/04/71/571950471.db2.gz GXEMMZPHKGLVPF-VIFPVBQESA-N -1 0 182.175 0.859 10 0 ACAERM CCC(=O)C([O-])(O)C(F)(F)F 139510351 571951558 /nfs/dbraw/zinc/95/15/58/571951558.db2.gz OQOLGDOIVGKQHB-UHFFFAOYSA-N -1 0 172.102 0.209 10 0 ACAERM S=C([S-])N1CC=NC1 39079517 571951569 /nfs/dbraw/zinc/95/15/69/571951569.db2.gz WQWZWMKHTIMZAR-UHFFFAOYSA-N -1 0 146.240 0.545 10 0 ACAERM O=C([O-])[C@H]1CNc2ccccc2[C@H]1O 40442441 571951791 /nfs/dbraw/zinc/95/17/91/571951791.db2.gz NMCDTGNHEMQIPA-IONNQARKSA-N -1 0 193.202 0.846 10 0 ACAERM CC(=O)C(=O)N1CCCC[C@@H]1C(=O)[O-] 140578785 571952540 /nfs/dbraw/zinc/95/25/40/571952540.db2.gz QNLHFABIOXCHCX-SSDOTTSWSA-N -1 0 199.206 0.041 10 0 ACAERM O=C([O-])[C@H]1CNc2ccccc2[C@@H]1O 40442440 571952563 /nfs/dbraw/zinc/95/25/63/571952563.db2.gz NMCDTGNHEMQIPA-CBAPKCEASA-N -1 0 193.202 0.846 10 0 ACAERM COC(=O)C(C)(C)N[C@@H](C)C(=O)[O-] 79619650 571952999 /nfs/dbraw/zinc/95/29/99/571952999.db2.gz FFEPWJKFSKTUSE-YFKPBYRVSA-N -1 0 189.211 0.001 10 0 ACAERM O=C([O-])C1CCS(=O)CC1 139678349 571953677 /nfs/dbraw/zinc/95/36/77/571953677.db2.gz GMNLDRKSMPFJRH-UHFFFAOYSA-N -1 0 162.210 0.230 10 0 ACAERM Nc1c(F)cccc1S(=O)(=O)[O-] 139689613 571953740 /nfs/dbraw/zinc/95/37/40/571953740.db2.gz XOICIEWYTICBRE-UHFFFAOYSA-N -1 0 191.183 0.655 10 0 ACAERM O=C([O-])[C@@H]1CNc2ccccc2[C@H]1O 40442439 571953743 /nfs/dbraw/zinc/95/37/43/571953743.db2.gz NMCDTGNHEMQIPA-VXNVDRBHSA-N -1 0 193.202 0.846 10 0 ACAERM O=C([O-])[C@H]1c2ccccc2C[C@@H]1O 139672896 571954114 /nfs/dbraw/zinc/95/41/14/571954114.db2.gz HLYJBRIRRUNJAC-IUCAKERBSA-N -1 0 178.187 0.772 10 0 ACAERM Cc1cc(N)n(CCC(=O)[O-])n1 139664737 571954124 /nfs/dbraw/zinc/95/41/24/571954124.db2.gz MKVQUVOJXMVDII-UHFFFAOYSA-N -1 0 169.184 0.248 10 0 ACAERM CC(=O)C(=O)N1CCCC[C@H]1C(=O)[O-] 140578969 571954219 /nfs/dbraw/zinc/95/42/19/571954219.db2.gz QNLHFABIOXCHCX-ZETCQYMHSA-N -1 0 199.206 0.041 10 0 ACAERM CC1=C(C(=O)[O-])CC(C)N=N1 11729634 571954887 /nfs/dbraw/zinc/95/48/87/571954887.db2.gz DAMIMTBGZRIKNM-ZCFIWIBFSA-N -1 0 154.169 0.928 10 0 ACAERM COC(=O)C(C)(C)N[C@H](C)C(=O)[O-] 79619652 571954582 /nfs/dbraw/zinc/95/45/82/571954582.db2.gz FFEPWJKFSKTUSE-RXMQYKEDSA-N -1 0 189.211 0.001 10 0 ACAERM CCC[C@@H]1C[C@@H](C(=O)[O-])OC1=O 139659719 571955077 /nfs/dbraw/zinc/95/50/77/571955077.db2.gz ASSIFAYKDCCSNM-RITPCOANSA-N -1 0 172.180 0.803 10 0 ACAERM CCCN1CC[C@H](C(=O)[O-])C1=O 11890509 571956687 /nfs/dbraw/zinc/95/66/87/571956687.db2.gz CJWSRQQJEKSIFF-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM O=C([O-])[C@@H]1c2ccccc2C[C@H]1O 139672749 571955596 /nfs/dbraw/zinc/95/55/96/571955596.db2.gz HLYJBRIRRUNJAC-RKDXNWHRSA-N -1 0 178.187 0.772 10 0 ACAERM CCC[C@H]1C[C@H](C(=O)[O-])OC1=O 139659561 571955782 /nfs/dbraw/zinc/95/57/82/571955782.db2.gz ASSIFAYKDCCSNM-NTSWFWBYSA-N -1 0 172.180 0.803 10 0 ACAERM CC(=O)c1nccnc1C(=O)[O-] 140633245 571956488 /nfs/dbraw/zinc/95/64/88/571956488.db2.gz ZJXAXGIARLKKDL-UHFFFAOYSA-N -1 0 166.136 0.377 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N(C)N=O 31717359 571956537 /nfs/dbraw/zinc/95/65/37/571956537.db2.gz RHFMCUQTSKMCTD-RXMQYKEDSA-N -1 0 160.173 0.709 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N(C)N=O 31717361 571956613 /nfs/dbraw/zinc/95/66/13/571956613.db2.gz RHFMCUQTSKMCTD-YFKPBYRVSA-N -1 0 160.173 0.709 10 0 ACAERM O=Cc1c([O-])n2ccccc2nc1=O 11920119 571956629 /nfs/dbraw/zinc/95/66/29/571956629.db2.gz PACUTBLNXIPGHX-UHFFFAOYSA-N -1 0 190.158 0.213 10 0 ACAERM CCC[S@](=O)N[C@@H](CC)C(=O)[O-] 385747121 571956734 /nfs/dbraw/zinc/95/67/34/571956734.db2.gz WUFKFBWSVUKHOP-QTTZVWFDSA-N -1 0 193.268 0.513 10 0 ACAERM CNC(=O)N[C@@H](C(=O)[O-])C(C)(C)C 40530298 571956919 /nfs/dbraw/zinc/95/69/19/571956919.db2.gz LCGQDYTWRMEODA-YFKPBYRVSA-N -1 0 188.227 0.415 10 0 ACAERM CC(=O)c1ncncc1C(=O)[O-] 140636731 571956991 /nfs/dbraw/zinc/95/69/91/571956991.db2.gz BEKHDCGVJLBQSK-UHFFFAOYSA-N -1 0 166.136 0.377 10 0 ACAERM C=COC(=O)N[C@H](C)C(=O)[O-] 31671603 571957011 /nfs/dbraw/zinc/95/70/11/571957011.db2.gz TZJSRVJKJPOOQV-SCSAIBSYSA-N -1 0 159.141 0.329 10 0 ACAERM CC1(C)CC(=O)N[C@H]1CC(=O)[O-] 76598466 571957177 /nfs/dbraw/zinc/95/71/77/571957177.db2.gz VONZYAABGZOXRO-YFKPBYRVSA-N -1 0 171.196 0.376 10 0 ACAERM CNC(=O)N[C@H](C(=O)[O-])C(C)(C)C 40530296 571957293 /nfs/dbraw/zinc/95/72/93/571957293.db2.gz LCGQDYTWRMEODA-RXMQYKEDSA-N -1 0 188.227 0.415 10 0 ACAERM CC(C)CN1CC[C@@H](C(=O)[O-])C1=O 11890536 571957373 /nfs/dbraw/zinc/95/73/73/571957373.db2.gz OIGPCBOGIPVOLQ-SSDOTTSWSA-N -1 0 185.223 0.576 10 0 ACAERM CCC(=O)NCC[C@H](OC)C(=O)[O-] 401558736 571957653 /nfs/dbraw/zinc/95/76/53/571957653.db2.gz MLHNJNSQANGUQX-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM CCCN1CC[C@@H](C(=O)[O-])C1=O 11890506 571957902 /nfs/dbraw/zinc/95/79/02/571957902.db2.gz CJWSRQQJEKSIFF-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM CC[S@@](=O)NCC[C@@H](C)C(=O)[O-] 385724405 571957923 /nfs/dbraw/zinc/95/79/23/571957923.db2.gz SZSVVBXLNUFUSX-SREIQFSDSA-N -1 0 193.268 0.370 10 0 ACAERM CSCCC[C@H](O)C(=O)[O-] 140692425 571957993 /nfs/dbraw/zinc/95/79/93/571957993.db2.gz XBTSFQMGBRXXCK-YFKPBYRVSA-N -1 0 164.226 0.575 10 0 ACAERM CC(C)N1CC[C@H](C(=O)[O-])C1=O 11890517 571958155 /nfs/dbraw/zinc/95/81/55/571958155.db2.gz AYLTVCQGTFCDRH-LURJTMIESA-N -1 0 171.196 0.328 10 0 ACAERM O=C([O-])[C@H]1C[C@H](O[N+](=O)[O-])[C@H](F)C1 687759106 571960128 /nfs/dbraw/zinc/96/01/28/571960128.db2.gz NLHXJJIHGVVPIP-WDCZJNDASA-N -1 0 193.130 0.396 10 0 ACAERM C[C@H](C(=O)[O-])n1ccc(=O)cc1 31892610 571958471 /nfs/dbraw/zinc/95/84/71/571958471.db2.gz BSMRDIRHALQMAC-ZCFIWIBFSA-N -1 0 167.164 0.494 10 0 ACAERM CC(C)CN1CC[C@H](C(=O)[O-])C1=O 11890539 571958692 /nfs/dbraw/zinc/95/86/92/571958692.db2.gz OIGPCBOGIPVOLQ-ZETCQYMHSA-N -1 0 185.223 0.576 10 0 ACAERM CC(C)N1CC[C@@H](C(=O)[O-])C1=O 11890513 571959156 /nfs/dbraw/zinc/95/91/56/571959156.db2.gz AYLTVCQGTFCDRH-ZCFIWIBFSA-N -1 0 171.196 0.328 10 0 ACAERM O=C([O-])[C@]1(O)CCc2ccccc21 40733730 571959665 /nfs/dbraw/zinc/95/96/65/571959665.db2.gz YLZHTYOUFZYYMX-JTQLQIEISA-N -1 0 178.187 0.905 10 0 ACAERM [O-][n+]1[n-]c(=S)nc2ccccc21 687758508 571959735 /nfs/dbraw/zinc/95/97/35/571959735.db2.gz CHYJLYODDKOZIU-UHFFFAOYSA-O -1 0 180.212 0.766 10 0 ACAERM CC(C)(Cc1cc[n+]([O-])cc1)C(=O)[O-] 687758507 571960556 /nfs/dbraw/zinc/96/05/56/571960556.db2.gz BEARVEGUPIRXCF-UHFFFAOYSA-N -1 0 195.218 0.973 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](CCO)[C@@H](O)C1 12153462 571960322 /nfs/dbraw/zinc/96/03/22/571960322.db2.gz KGKIAOCPNHYBAM-RQJHMYQMSA-N -1 0 186.207 0.151 10 0 ACAERM C[C@@H]1CCN(C(=O)/C=C/C(=O)[O-])C1 40718389 571960440 /nfs/dbraw/zinc/96/04/40/571960440.db2.gz ASWLDJKGOWVPDC-TYWZFMJISA-N -1 0 183.207 0.496 10 0 ACAERM Cc1cnn(CCCC(=O)[O-])c(=O)c1 235801162 571960828 /nfs/dbraw/zinc/96/08/28/571960828.db2.gz UDOMTYQLEVWNNP-UHFFFAOYSA-N -1 0 196.206 0.417 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](CCO)[C@@H](O)C1 12153461 571961295 /nfs/dbraw/zinc/96/12/95/571961295.db2.gz KGKIAOCPNHYBAM-BQBZGAKWSA-N -1 0 186.207 0.151 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2ccccc21 40733727 571961413 /nfs/dbraw/zinc/96/14/13/571961413.db2.gz YLZHTYOUFZYYMX-SNVBAGLBSA-N -1 0 178.187 0.905 10 0 ACAERM C[C@H]1CCN(C(=O)/C=C/C(=O)[O-])C1 40718390 571961736 /nfs/dbraw/zinc/96/17/36/571961736.db2.gz ASWLDJKGOWVPDC-AIYRYJHASA-N -1 0 183.207 0.496 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](CCO)[C@H](O)C1 12153464 571961740 /nfs/dbraw/zinc/96/17/40/571961740.db2.gz KGKIAOCPNHYBAM-RNFRBKRXSA-N -1 0 186.207 0.151 10 0 ACAERM CC1=CCN(C(=O)C(C)C)[C@@H]1C(=O)[O-] 32009477 571961941 /nfs/dbraw/zinc/96/19/41/571961941.db2.gz JXHNKQJDSGHGGE-QMMMGPOBSA-N -1 0 197.234 0.884 10 0 ACAERM CCCCNc1nc[nH]c(=O)c1N 40706671 571962075 /nfs/dbraw/zinc/96/20/75/571962075.db2.gz BZYOOBYETUSNQT-UHFFFAOYSA-N -1 0 182.227 0.564 10 0 ACAERM CCC(=O)N1CC=C(C)[C@H]1C(=O)[O-] 32007649 571962162 /nfs/dbraw/zinc/96/21/62/571962162.db2.gz MQSVRXCMZUSQLA-QMMMGPOBSA-N -1 0 183.207 0.638 10 0 ACAERM O=c1[nH]c2cnccc2cc1[O-] 40836109 571962279 /nfs/dbraw/zinc/96/22/79/571962279.db2.gz MFIALBVUWLNEGU-UHFFFAOYSA-N -1 0 162.148 0.629 10 0 ACAERM CC1=CCN(C(=O)C2CC2)[C@H]1C(=O)[O-] 32009139 571962129 /nfs/dbraw/zinc/96/21/29/571962129.db2.gz QJHFJODRMADKQU-MRVPVSSYSA-N -1 0 195.218 0.638 10 0 ACAERM O=C([O-])C(=O)[C@H](O)c1ccccc1 12494217 571962667 /nfs/dbraw/zinc/96/26/67/571962667.db2.gz ZHLWCBHWYUISFY-SSDOTTSWSA-N -1 0 180.159 0.374 10 0 in-vivo,metabolite ACAERM C[C@H](O)C[C@@H](C)N/C=C/C(=O)[O-] 235534570 571962817 /nfs/dbraw/zinc/96/28/17/571962817.db2.gz YIIXRHJJGILGQC-OHUBKANTSA-N -1 0 173.212 0.334 10 0 ACAERM CC1=CCN(C(=O)C2CC2)[C@@H]1C(=O)[O-] 32009138 571962900 /nfs/dbraw/zinc/96/29/00/571962900.db2.gz QJHFJODRMADKQU-QMMMGPOBSA-N -1 0 195.218 0.638 10 0 ACAERM Cc1noc(CNC/C=C/C(=O)[O-])n1 235802324 571962956 /nfs/dbraw/zinc/96/29/56/571962956.db2.gz FTMKYYYBJXKOPA-NSCUHMNNSA-N -1 0 197.194 0.108 10 0 ACAERM CC[C@H](C)n1nc(C(=O)[O-])ccc1=O 40930745 571963066 /nfs/dbraw/zinc/96/30/66/571963066.db2.gz DKHJOTBVAFRZLP-LURJTMIESA-N -1 0 196.206 0.913 10 0 ACAERM CO[C@H](C)Cn1cnc(C(=O)[O-])c1 234792997 571963180 /nfs/dbraw/zinc/96/31/80/571963180.db2.gz XLWLQLHHMZHVSC-ZCFIWIBFSA-N -1 0 184.195 0.616 10 0 ACAERM CC[S@](=O)C[C@@H](C)C(=O)[O-] 40957567 571963537 /nfs/dbraw/zinc/96/35/37/571963537.db2.gz ZKSNJBYJIXOMCZ-GPXNAGAYSA-N -1 0 164.226 0.476 10 0 ACAERM CC1=CCN(C(=O)C(C)C)[C@H]1C(=O)[O-] 32009476 571963449 /nfs/dbraw/zinc/96/34/49/571963449.db2.gz JXHNKQJDSGHGGE-MRVPVSSYSA-N -1 0 197.234 0.884 10 0 ACAERM CC[C@@H](Nc1ccncn1)C(=O)[O-] 40862639 571963513 /nfs/dbraw/zinc/96/35/13/571963513.db2.gz BNVFJPMHWFVXGZ-ZCFIWIBFSA-N -1 0 181.195 0.752 10 0 ACAERM C[C@H](O)[C@@H](C)O[C@@H](C(=O)[O-])C1CC1 235534152 571963584 /nfs/dbraw/zinc/96/35/84/571963584.db2.gz KHMJSMKLERYXKT-SHYZEUOFSA-N -1 0 188.223 0.636 10 0 ACAERM O=C([O-])C(=O)[C@@H](O)c1ccccc1 12494222 571963654 /nfs/dbraw/zinc/96/36/54/571963654.db2.gz ZHLWCBHWYUISFY-ZETCQYMHSA-N -1 0 180.159 0.374 10 0 in-vivo,metabolite ACAERM CC[S@](=O)CCCC(=O)[O-] 40957489 571963679 /nfs/dbraw/zinc/96/36/79/571963679.db2.gz YRWUUKHYTDSKJT-SNVBAGLBSA-N -1 0 164.226 0.620 10 0 ACAERM CC(C)C[C@H](C)[C@H](O)S(=O)(=O)[O-] 300824203 571963852 /nfs/dbraw/zinc/96/38/52/571963852.db2.gz BIDZOSQCVDGPIE-NKWVEPMBSA-N -1 0 196.268 0.875 10 0 ACAERM CC[S@@](=O)CCCC(=O)[O-] 40957486 571963895 /nfs/dbraw/zinc/96/38/95/571963895.db2.gz YRWUUKHYTDSKJT-JTQLQIEISA-N -1 0 164.226 0.620 10 0 ACAERM C[S@](=O)Cc1ccoc1C(=O)[O-] 40960317 571963972 /nfs/dbraw/zinc/96/39/72/571963972.db2.gz WNTRTQLURMLLED-GFCCVEGCSA-N -1 0 188.204 0.856 10 0 ACAERM CC[S@](=O)[C@H](C(=O)[O-])C(C)C 40957438 571963981 /nfs/dbraw/zinc/96/39/81/571963981.db2.gz ZMQMEQZZXBBWED-UPONEAKYSA-N -1 0 178.253 0.864 10 0 ACAERM CC[S@](=O)[C@@H](C(=O)[O-])C(C)C 40957444 571964041 /nfs/dbraw/zinc/96/40/41/571964041.db2.gz ZMQMEQZZXBBWED-KSBSHMNSSA-N -1 0 178.253 0.864 10 0 ACAERM CC[S@](=O)C[C@H](C)C(=O)[O-] 40957573 571964138 /nfs/dbraw/zinc/96/41/38/571964138.db2.gz ZKSNJBYJIXOMCZ-XUOSJQGZSA-N -1 0 164.226 0.476 10 0 ACAERM CC(C)C[C@H](C)[C@@H](O)S(=O)(=O)[O-] 300824202 571964190 /nfs/dbraw/zinc/96/41/90/571964190.db2.gz BIDZOSQCVDGPIE-BQBZGAKWSA-N -1 0 196.268 0.875 10 0 ACAERM CC[C@H](Nc1ccncn1)C(=O)[O-] 40862637 571964983 /nfs/dbraw/zinc/96/49/83/571964983.db2.gz BNVFJPMHWFVXGZ-LURJTMIESA-N -1 0 181.195 0.752 10 0 ACAERM CCn1nncc1[C@H](C)CC(=O)[O-] 300823333 571964612 /nfs/dbraw/zinc/96/46/12/571964612.db2.gz HIMZHOAQBRVVQY-ZCFIWIBFSA-N -1 0 183.211 0.876 10 0 ACAERM CC[S@@](=O)[C@H](C(=O)[O-])C(C)C 40957435 571964825 /nfs/dbraw/zinc/96/48/25/571964825.db2.gz ZMQMEQZZXBBWED-KGFZYKRKSA-N -1 0 178.253 0.864 10 0 ACAERM CC(C)[S@@](=O)C[C@@H](C)C(=O)[O-] 40960246 571964851 /nfs/dbraw/zinc/96/48/51/571964851.db2.gz ICTSBIGIOHRRFN-KSBSHMNSSA-N -1 0 178.253 0.864 10 0 ACAERM CC[S@@](=O)C[C@@H](C)C(=O)[O-] 40957564 571964916 /nfs/dbraw/zinc/96/49/16/571964916.db2.gz ZKSNJBYJIXOMCZ-FWOIEVBISA-N -1 0 164.226 0.476 10 0 ACAERM Cc1ccoc1[C@H](N)C(=O)[O-] 32135218 571964917 /nfs/dbraw/zinc/96/49/17/571964917.db2.gz CXICEBVIGAMEBY-YFKPBYRVSA-N -1 0 155.153 0.672 10 0 ACAERM CC[C@@](C)(OC)C(=O)[N-]C#N 233981379 571965039 /nfs/dbraw/zinc/96/50/39/571965039.db2.gz DIEXWNSUOFOUSP-SSDOTTSWSA-N -1 0 156.185 0.399 10 0 ACAERM CC(C)[S@](=O)C[C@H](C)C(=O)[O-] 40960254 571965091 /nfs/dbraw/zinc/96/50/91/571965091.db2.gz ICTSBIGIOHRRFN-KGFZYKRKSA-N -1 0 178.253 0.864 10 0 ACAERM C[C@@H]1CC[C@@H](O)[C@@H](C(=O)[O-])C1 32061469 571965821 /nfs/dbraw/zinc/96/58/21/571965821.db2.gz RTKVUEGGVXTJTB-DSYKOEDSSA-N -1 0 158.197 0.868 10 0 ACAERM Cc1ccc(C(=O)[O-])oc1=O 32134794 571965285 /nfs/dbraw/zinc/96/52/85/571965285.db2.gz SSDYRJYVRNYBBJ-UHFFFAOYSA-N -1 0 154.121 0.646 10 0 ACAERM CC(C)[S@@](=O)C[C@H](C)C(=O)[O-] 40960251 571965288 /nfs/dbraw/zinc/96/52/88/571965288.db2.gz ICTSBIGIOHRRFN-UPONEAKYSA-N -1 0 178.253 0.864 10 0 ACAERM C[C@@]12C=CC[C@@H](OC1=O)[C@@]2(C)C(=O)[O-] 32133621 571965351 /nfs/dbraw/zinc/96/53/51/571965351.db2.gz YTFMHCXARQOBRZ-DRTBCBBWSA-N -1 0 196.202 0.969 10 0 ACAERM CC(C)C[C@@H](C)[C@@H](O)S(=O)(=O)[O-] 300824207 571965394 /nfs/dbraw/zinc/96/53/94/571965394.db2.gz BIDZOSQCVDGPIE-RQJHMYQMSA-N -1 0 196.268 0.875 10 0 ACAERM CC[S@@](=O)[C@@H](C(=O)[O-])C(C)C 40957441 571965402 /nfs/dbraw/zinc/96/54/02/571965402.db2.gz ZMQMEQZZXBBWED-KBUNVGBDSA-N -1 0 178.253 0.864 10 0 ACAERM CCN1C(=O)CSC[C@H]1C(=O)[O-] 219306069 571965476 /nfs/dbraw/zinc/96/54/76/571965476.db2.gz HGGRMBWEPSBZMY-YFKPBYRVSA-N -1 0 189.236 0.035 10 0 ACAERM C[C@@H]1CC[C@H](O)[C@@H](C(=O)[O-])C1 32061472 571965513 /nfs/dbraw/zinc/96/55/13/571965513.db2.gz RTKVUEGGVXTJTB-VQVTYTSYSA-N -1 0 158.197 0.868 10 0 ACAERM CCc1cc(=O)n2nc(CC)[n-]c2n1 229925666 571965621 /nfs/dbraw/zinc/96/56/21/571965621.db2.gz RIWHDVGFTFKQDP-UHFFFAOYSA-N -1 0 192.222 0.542 10 0 ACAERM CN(CCC(=O)[O-])c1ccncn1 40862701 571965883 /nfs/dbraw/zinc/96/58/83/571965883.db2.gz WUSFFBAHJHRHMP-UHFFFAOYSA-N -1 0 181.195 0.388 10 0 ACAERM C[C@H]1CC[C@H](O)[C@@H](C(=O)[O-])C1 32061474 571965887 /nfs/dbraw/zinc/96/58/87/571965887.db2.gz RTKVUEGGVXTJTB-ACZMJKKPSA-N -1 0 158.197 0.868 10 0 ACAERM C/C=C\C(=O)[N-]C#N 80542235 571965908 /nfs/dbraw/zinc/96/59/08/571965908.db2.gz GNYXBLYGRKKYOL-IHWYPQMZSA-N -1 0 110.116 0.160 10 0 ACAERM CC[S@@](=O)C[C@H](C)C(=O)[O-] 40957570 571965927 /nfs/dbraw/zinc/96/59/27/571965927.db2.gz ZKSNJBYJIXOMCZ-RRAGMBSWSA-N -1 0 164.226 0.476 10 0 ACAERM CC(C)C[C@@H](C)[C@H](O)S(=O)(=O)[O-] 300824205 571965972 /nfs/dbraw/zinc/96/59/72/571965972.db2.gz BIDZOSQCVDGPIE-RNFRBKRXSA-N -1 0 196.268 0.875 10 0 ACAERM CCCO[C@@]1(C(=O)[O-])CCOC1 687691040 571966101 /nfs/dbraw/zinc/96/61/01/571966101.db2.gz SENZKIXMCCYRPS-QMMMGPOBSA-N -1 0 174.196 0.657 10 0 ACAERM CCCO[C@]1(C(=O)[O-])CCOC1 687691039 571966478 /nfs/dbraw/zinc/96/64/78/571966478.db2.gz SENZKIXMCCYRPS-MRVPVSSYSA-N -1 0 174.196 0.657 10 0 ACAERM CCc1ccc([C@H](N)C(=O)[O-])o1 32149897 571966507 /nfs/dbraw/zinc/96/65/07/571966507.db2.gz KXEQCDZPCUCGCW-ZETCQYMHSA-N -1 0 169.180 0.926 10 0 ACAERM CCOC(=O)c1cnc(F)[n-]1 32136253 571966835 /nfs/dbraw/zinc/96/68/35/571966835.db2.gz UXHRPGZSBPWCBE-UHFFFAOYSA-N -1 0 158.132 0.726 10 0 ACAERM CC(C)(C)C[C@](C)(C(N)=O)C(=O)[O-] 713165915 571966810 /nfs/dbraw/zinc/96/68/10/571966810.db2.gz NKORVNSWLKEYPQ-SECBINFHSA-N -1 0 187.239 0.999 10 0 ACAERM CCN1C[C@H](C(=O)[O-])SCC1=O 219306143 571967141 /nfs/dbraw/zinc/96/71/41/571967141.db2.gz NBCIWUIEKAWYCK-RXMQYKEDSA-N -1 0 189.236 0.035 10 0 ACAERM CC(C)(C)C[C@@](C)(C(N)=O)C(=O)[O-] 713165916 571967167 /nfs/dbraw/zinc/96/71/67/571967167.db2.gz NKORVNSWLKEYPQ-VIFPVBQESA-N -1 0 187.239 0.999 10 0 ACAERM CC(C)NC(=O)c1cc(=O)[n-]o1 32136299 571967245 /nfs/dbraw/zinc/96/72/45/571967245.db2.gz HOBBHFPXZJUPFV-UHFFFAOYSA-N -1 0 170.168 0.106 10 0 ACAERM Cc1nccnc1-c1cc(=O)n(C)[n-]1 234327842 571967318 /nfs/dbraw/zinc/96/73/18/571967318.db2.gz GVJPLAHTFVEWFQ-UHFFFAOYSA-N -1 0 190.206 0.351 10 0 ACAERM CCCO[C@H](C(=O)[O-])c1cn(C)cn1 687692936 571967584 /nfs/dbraw/zinc/96/75/84/571967584.db2.gz BBKGMNLGNYBOAO-QMMMGPOBSA-N -1 0 198.222 0.972 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@@H]1C(C)C 32137085 571967559 /nfs/dbraw/zinc/96/75/59/571967559.db2.gz KCCFKATXYGTEBQ-ACZMJKKPSA-N -1 0 158.197 0.988 10 0 ACAERM CCCO[C@@H](C(=O)[O-])c1cn(C)cn1 687692935 571967704 /nfs/dbraw/zinc/96/77/04/571967704.db2.gz BBKGMNLGNYBOAO-MRVPVSSYSA-N -1 0 198.222 0.972 10 0 ACAERM CC(C)CSC[C@@H](O)C(=O)[O-] 80686697 571968023 /nfs/dbraw/zinc/96/80/23/571968023.db2.gz VOWZOPLHNBZPAL-ZCFIWIBFSA-N -1 0 178.253 0.821 10 0 ACAERM Cn1[n-]c(-c2cncc(F)c2)cc1=O 234327796 571968378 /nfs/dbraw/zinc/96/83/78/571968378.db2.gz AOPBMWIURLEKKA-UHFFFAOYSA-N -1 0 193.181 0.787 10 0 ACAERM O=C([O-])c1cnnn1Cc1ccco1 219364877 571968321 /nfs/dbraw/zinc/96/83/21/571968321.db2.gz MOQUUHGIDMZDDG-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM CCn1cc(C(=O)[O-])cc(OC)c1=O 39090622 571968296 /nfs/dbraw/zinc/96/82/96/571968296.db2.gz JWLGUHFAAKKJEE-UHFFFAOYSA-N -1 0 197.190 0.575 10 0 ACAERM O=C([O-])Cc1cccc(O)c(=O)c1 32174478 571968425 /nfs/dbraw/zinc/96/84/25/571968425.db2.gz FLJRRBFSWWPQFQ-UHFFFAOYSA-N -1 0 180.159 0.380 10 0 ACAERM CCOC(=O)C/C=C(\C)C(=O)[O-] 80777308 571969077 /nfs/dbraw/zinc/96/90/77/571969077.db2.gz HXCFWXYABANYLI-GQCTYLIASA-N -1 0 172.180 0.971 10 0 ACAERM CCCO[C@H](C(=O)[O-])c1cnn(C)n1 687692952 571969354 /nfs/dbraw/zinc/96/93/54/571969354.db2.gz CZWQVNLTXUWDSP-ZETCQYMHSA-N -1 0 199.210 0.367 10 0 ACAERM CC(C)[C@@H]1[C@@H](C(=O)[O-])CS1(=O)=O 219343309 571969419 /nfs/dbraw/zinc/96/94/19/571969419.db2.gz VJUSUSUBVLUMMJ-NTSWFWBYSA-N -1 0 192.236 0.140 10 0 ACAERM CCCO[C@@H](C(=O)[O-])c1cnn(C)n1 687692951 571969557 /nfs/dbraw/zinc/96/95/57/571969557.db2.gz CZWQVNLTXUWDSP-SSDOTTSWSA-N -1 0 199.210 0.367 10 0 ACAERM O=C([O-])c1nc[nH]c1F 32158753 571970000 /nfs/dbraw/zinc/97/00/00/571970000.db2.gz BKPMWUILLTUJIG-UHFFFAOYSA-N -1 0 130.078 0.247 10 0 ACAERM COc1ccc([C@@H](CO)C(=O)[O-])cc1 113944237 571970015 /nfs/dbraw/zinc/97/00/15/571970015.db2.gz YDSLUGFQUIFUAZ-SECBINFHSA-N -1 0 196.202 0.856 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1c1nnc(C2CC2)[nH]1 41062976 571970995 /nfs/dbraw/zinc/97/09/95/571970995.db2.gz SVRADMQZZMVFMQ-WDSKDSINSA-N -1 0 193.206 0.870 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1c1nnc(C2CC2)[nH]1 41062978 571971516 /nfs/dbraw/zinc/97/15/16/571971516.db2.gz SVRADMQZZMVFMQ-NTSWFWBYSA-N -1 0 193.206 0.870 10 0 ACAERM CSCC[C@H](ON)C(=O)[O-] 32212864 571971693 /nfs/dbraw/zinc/97/16/93/571971693.db2.gz HPLQZHNLNSWRLR-BYPYZUCNSA-N -1 0 165.214 0.083 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1c1nnc(C2CC2)[nH]1 41062975 571971948 /nfs/dbraw/zinc/97/19/48/571971948.db2.gz SVRADMQZZMVFMQ-RITPCOANSA-N -1 0 193.206 0.870 10 0 ACAERM CCN/C(C)=C\C(=O)[O-] 113942644 571972139 /nfs/dbraw/zinc/97/21/39/571972139.db2.gz TZTADYBXPPAGNG-PLNGDYQASA-N -1 0 129.159 0.584 10 0 ACAERM CSCC[C@@H](ON)C(=O)[O-] 32212860 571972224 /nfs/dbraw/zinc/97/22/24/571972224.db2.gz HPLQZHNLNSWRLR-SCSAIBSYSA-N -1 0 165.214 0.083 10 0 ACAERM CC(C)=C(NC=O)C(=O)[O-] 32214835 571972328 /nfs/dbraw/zinc/97/23/28/571972328.db2.gz LBGUBRABSSIEBD-UHFFFAOYSA-N -1 0 143.142 0.111 10 0 ACAERM O=C([O-])CCC(=O)Nc1ncc[nH]1 32227174 571973116 /nfs/dbraw/zinc/97/31/16/571973116.db2.gz OFVUEBWAKNBAEL-UHFFFAOYSA-N -1 0 183.167 0.213 10 0 ACAERM O=C1CCCc2cc(=O)[nH]c([O-])c21 32221200 571973791 /nfs/dbraw/zinc/97/37/91/571973791.db2.gz VJKJPPQJZHGUQP-UHFFFAOYSA-N -1 0 179.175 0.600 10 0 ACAERM [O-][n+]1cccc([S-])c1 32224891 571973657 /nfs/dbraw/zinc/97/36/57/571973657.db2.gz OWRGGSFLEDFZOU-UHFFFAOYSA-N -1 0 127.168 0.609 10 0 ACAERM CC(C)n1cc([O-])nn1 139740161 571974073 /nfs/dbraw/zinc/97/40/73/571974073.db2.gz MKPIDLJPNBQFPO-UHFFFAOYSA-N -1 0 127.147 0.565 10 0 ACAERM CC(C)[C@@H](C)CNC(=O)CC(=O)[O-] 81114666 571974305 /nfs/dbraw/zinc/97/43/05/571974305.db2.gz IAWYATGMWZOKIF-ZETCQYMHSA-N -1 0 187.239 0.869 10 0 ACAERM CC[C@@H]1[C@@H](OC)[C@@H]1C(=O)[O-] 32227929 571974435 /nfs/dbraw/zinc/97/44/35/571974435.db2.gz PEJNVLSPSRHOAR-KVQBGUIXSA-N -1 0 144.170 0.742 10 0 ACAERM Cc1cc(C(=O)[O-])cnc1OCCO 687694412 571974445 /nfs/dbraw/zinc/97/44/45/571974445.db2.gz MZNDWZNCDNSEBP-UHFFFAOYSA-N -1 0 197.190 0.459 10 0 ACAERM O=C([O-])CCn1ccc(=O)c(O)c1 139815464 571974611 /nfs/dbraw/zinc/97/46/11/571974611.db2.gz JTILMXHGORWEQZ-UHFFFAOYSA-N -1 0 183.163 0.029 10 0 ACAERM O=C([O-])CCc1[nH]cnc1F 32250321 571975170 /nfs/dbraw/zinc/97/51/70/571975170.db2.gz XQGZGMWEUSTJFT-UHFFFAOYSA-N -1 0 158.132 0.566 10 0 ACAERM CCN(C)c1ncc(N)cc1C(=O)[O-] 233990897 571975278 /nfs/dbraw/zinc/97/52/78/571975278.db2.gz YBZYRYYVYCFDFQ-UHFFFAOYSA-N -1 0 195.222 0.818 10 0 ACAERM COc1ccc(N)cc1[S@@](=O)[O-] 139780635 571975574 /nfs/dbraw/zinc/97/55/74/571975574.db2.gz MVGKRFKNUOLZAE-UHFFFAOYSA-N -1 0 187.220 0.858 10 0 ACAERM CSc1nn2c(C)cc(=O)nc2[n-]1 32302271 571975651 /nfs/dbraw/zinc/97/56/51/571975651.db2.gz IWEMVCYMNIZAKR-UHFFFAOYSA-N -1 0 196.235 0.860 10 0 ACAERM CNc1ccc2n[n-]c(=S)n2n1 139836318 571975741 /nfs/dbraw/zinc/97/57/41/571975741.db2.gz PLKVXXIVFOXMMQ-UHFFFAOYSA-N -1 0 181.224 0.455 10 0 ACAERM CCOC(=O)[C@@H]1CC(=O)C=C1[O-] 139799845 571975757 /nfs/dbraw/zinc/97/57/57/571975757.db2.gz FMESKHXZDRZUSB-ZCFIWIBFSA-N -1 0 170.164 0.098 10 0 ACAERM Nc1nccc(F)c1C(=O)[O-] 139829139 571975766 /nfs/dbraw/zinc/97/57/66/571975766.db2.gz UDNABMOMQQMQNN-UHFFFAOYSA-N -1 0 156.116 0.501 10 0 ACAERM CC(=O)O[C@@]1(C(=O)[O-])CC1(C)C 196423172 571975847 /nfs/dbraw/zinc/97/58/47/571975847.db2.gz YXWFSSIBRIZBCM-MRVPVSSYSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])C1=NCC=C1 139754911 571976116 /nfs/dbraw/zinc/97/61/16/571976116.db2.gz SWWYOPOMTQZPDP-UHFFFAOYSA-N -1 0 111.100 0.082 10 0 ACAERM CCOC(=O)[C@H]1CC(=O)C=C1[O-] 139799970 571976393 /nfs/dbraw/zinc/97/63/93/571976393.db2.gz FMESKHXZDRZUSB-LURJTMIESA-N -1 0 170.164 0.098 10 0 ACAERM CC(=O)O[C@]1(C(=O)[O-])CC1(C)C 196423164 571976591 /nfs/dbraw/zinc/97/65/91/571976591.db2.gz YXWFSSIBRIZBCM-QMMMGPOBSA-N -1 0 172.180 0.803 10 0 ACAERM CC[C@H](C)Oc1nc[nH]c(=O)c1N 233988077 571976841 /nfs/dbraw/zinc/97/68/41/571976841.db2.gz UOJXYVUWDWOVEP-YFKPBYRVSA-N -1 0 183.211 0.529 10 0 ACAERM [O-]n1nncc1Cl 32299754 571977044 /nfs/dbraw/zinc/97/70/44/571977044.db2.gz PIJUKNMCRGCJAQ-UHFFFAOYSA-N -1 0 119.511 0.169 10 0 ACAERM O=C([O-])c1cccc(O)c(=O)c1 139865089 571977078 /nfs/dbraw/zinc/97/70/78/571977078.db2.gz ZAVOSVSKRQDBON-UHFFFAOYSA-N -1 0 166.132 0.451 10 0 ACAERM COCC(C)(C)[C@H](O)C(=O)[O-] 139881699 571977560 /nfs/dbraw/zinc/97/75/60/571977560.db2.gz KAOALKAVGBEJIS-RXMQYKEDSA-N -1 0 162.185 0.105 10 0 ACAERM [O-]c1coc2ncncc12 25924392 571977561 /nfs/dbraw/zinc/97/75/61/571977561.db2.gz MJVPLSYFZPACRY-UHFFFAOYSA-N -1 0 136.110 0.052 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@H]1C=CCC1 13347749 571978557 /nfs/dbraw/zinc/97/85/57/571978557.db2.gz ZTERIMPUZYYTBP-YUMQZZPRSA-N -1 0 183.207 0.542 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@H]1C=CCC1 13347750 571978592 /nfs/dbraw/zinc/97/85/92/571978592.db2.gz ZTERIMPUZYYTBP-JGVFFNPUSA-N -1 0 183.207 0.542 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@@H]1C=CCC1 13347754 571978595 /nfs/dbraw/zinc/97/85/95/571978595.db2.gz ZTERIMPUZYYTBP-SFYZADRCSA-N -1 0 183.207 0.542 10 0 ACAERM COC[C@@H](C)n1cnc(C(=O)[O-])c1 300832640 571978782 /nfs/dbraw/zinc/97/87/82/571978782.db2.gz CFJXYCRFLRCAHR-ZCFIWIBFSA-N -1 0 184.195 0.789 10 0 ACAERM O=Cc1c(O)cc([O-])cc1CO 13327876 571978969 /nfs/dbraw/zinc/97/89/69/571978969.db2.gz QCDFFGWKIQHYBT-UHFFFAOYSA-N -1 0 168.148 0.403 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@@H]1C=CCC1 13347758 571979723 /nfs/dbraw/zinc/97/97/23/571979723.db2.gz ZTERIMPUZYYTBP-HTQZYQBOSA-N -1 0 183.207 0.542 10 0 ACAERM CC[C@H](C)[C@@H](O)S(=O)(=O)[O-] 233992712 571979615 /nfs/dbraw/zinc/97/96/15/571979615.db2.gz NBFVUMJRVJTAGY-WHFBIAKZSA-N -1 0 168.214 0.239 10 0 ACAERM COC[C@H](C)n1cnc(C(=O)[O-])c1 300832638 571979683 /nfs/dbraw/zinc/97/96/83/571979683.db2.gz CFJXYCRFLRCAHR-LURJTMIESA-N -1 0 184.195 0.789 10 0 ACAERM O=C([O-])CCCCCCC(O)O 81139579 571980252 /nfs/dbraw/zinc/98/02/52/571980252.db2.gz RCGFXVNWSQWGNV-UHFFFAOYSA-N -1 0 176.212 0.722 10 0 ACAERM C=C(/C=C(/C)C(=O)[O-])C(=O)OC 113481691 571980426 /nfs/dbraw/zinc/98/04/26/571980426.db2.gz NTBIODODBXFFTF-PLNGDYQASA-N -1 0 170.164 0.747 10 0 ACAERM C[C@](O)(Cc1ccc(O)cc1)C(=O)[O-] 200380325 571980941 /nfs/dbraw/zinc/98/09/41/571980941.db2.gz JKYANPIXTMZNDK-JTQLQIEISA-N -1 0 196.202 0.770 10 0 ACAERM O=C([O-])[C@H](O)CCc1cccnc1 34538842 571981722 /nfs/dbraw/zinc/98/17/22/571981722.db2.gz VRTKRZGQGLFTSA-MRVPVSSYSA-N -1 0 181.191 0.460 10 0 ACAERM C=C(/C=C(\C)C(=O)[O-])C(=O)OC 113481690 571981876 /nfs/dbraw/zinc/98/18/76/571981876.db2.gz NTBIODODBXFFTF-SNAWJCMRSA-N -1 0 170.164 0.747 10 0 ACAERM Cc1nn2cc(CCC(=O)[O-])nc2[nH]1 219424099 571981899 /nfs/dbraw/zinc/98/18/99/571981899.db2.gz VACAIBXSMWEADW-UHFFFAOYSA-N -1 0 194.194 0.383 10 0 ACAERM C[C@@](O)(Cc1ccc(O)cc1)C(=O)[O-] 200380289 571982491 /nfs/dbraw/zinc/98/24/91/571982491.db2.gz JKYANPIXTMZNDK-SNVBAGLBSA-N -1 0 196.202 0.770 10 0 ACAERM O=C([O-])[C@@]12CCOC[C@@H]1C2 687767424 571983553 /nfs/dbraw/zinc/98/35/53/571983553.db2.gz BFEJYBAOLMBLCT-CAHLUQPWSA-N -1 0 142.154 0.498 10 0 ACAERM O=C1C2=C(O)[C@@H]3CC(C2)C[C@H]13 196433184 571983554 /nfs/dbraw/zinc/98/35/54/571983554.db2.gz FMDMGDVVUNELMV-ICQZWEGKSA-N -1 0 150.177 0.801 10 0 ACAERM CS[C@H](C)C(=O)C(=O)[O-] 13517150 571983517 /nfs/dbraw/zinc/98/35/17/571983517.db2.gz IBAVCTDEMUWOLM-GSVOUGTGSA-N -1 0 148.183 0.392 10 0 ACAERM CS[C@@H](C)C(=O)C(=O)[O-] 13517147 571983748 /nfs/dbraw/zinc/98/37/48/571983748.db2.gz IBAVCTDEMUWOLM-VKHMYHEASA-N -1 0 148.183 0.392 10 0 ACAERM O=C([O-])[C@]12CCOC[C@H]1C2 687767427 571984614 /nfs/dbraw/zinc/98/46/14/571984614.db2.gz BFEJYBAOLMBLCT-VDTYLAMSSA-N -1 0 142.154 0.498 10 0 ACAERM CCSCCC(=O)C(=O)[O-] 13511359 571984657 /nfs/dbraw/zinc/98/46/57/571984657.db2.gz NGPOXPZQRGMRIZ-UHFFFAOYSA-N -1 0 162.210 0.783 10 0 ACAERM CCCC[C@@H](NO)C(=O)[O-] 13515311 571985057 /nfs/dbraw/zinc/98/50/57/571985057.db2.gz DIRXHKZJBMAKPX-RXMQYKEDSA-N -1 0 147.174 0.609 10 0 ACAERM CCCC[C@H](NO)C(=O)[O-] 13515312 571985082 /nfs/dbraw/zinc/98/50/82/571985082.db2.gz DIRXHKZJBMAKPX-YFKPBYRVSA-N -1 0 147.174 0.609 10 0 ACAERM COC[C@H](C)O[C@@H](C)CC(=O)[O-] 234883694 571985151 /nfs/dbraw/zinc/98/51/51/571985151.db2.gz BYUZYALNVSMVOP-BQBZGAKWSA-N -1 0 176.212 0.901 10 0 ACAERM CC(C)[C@@H]1ON1CCC(=O)[O-] 39103613 571985223 /nfs/dbraw/zinc/98/52/23/571985223.db2.gz DEZXYJMBDLUIED-JAMMHHFISA-N -1 0 159.185 0.690 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)C(=O)N(C)C1CC1 235553053 571985263 /nfs/dbraw/zinc/98/52/63/571985263.db2.gz AKKJJIGGOCMPCE-RNFRBKRXSA-N -1 0 199.250 0.964 10 0 ACAERM Cc1[n-][nH]c(=O)c1N=O 39095938 571985384 /nfs/dbraw/zinc/98/53/84/571985384.db2.gz WGZDTSGMRXBPAC-GBXIJSLDSA-N -1 0 127.103 0.502 10 0 ACAERM CCC(=O)C=C(O)C(=O)[O-] 13526263 571985430 /nfs/dbraw/zinc/98/54/30/571985430.db2.gz NHHNHTOJLYTZLF-UHFFFAOYSA-N -1 0 144.126 0.009 10 0 ACAERM Cc1[n-][nH]c(=O)c1N=O 39095939 571985793 /nfs/dbraw/zinc/98/57/93/571985793.db2.gz WGZDTSGMRXBPAC-HRFVKAFMSA-N -1 0 127.103 0.502 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])[C@@H]1c1c[nH]cn1 13649159 571986159 /nfs/dbraw/zinc/98/61/59/571986159.db2.gz KPAOCEDZOXNNER-QTSITTDLSA-N -1 0 166.180 0.844 10 0 ACAERM Cc1[n-][nH]c(=O)c1N=O 39095941 571986428 /nfs/dbraw/zinc/98/64/28/571986428.db2.gz WGZDTSGMRXBPAC-PWNYCUMCSA-N -1 0 127.103 0.502 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])[C@@H]1c1c[nH]cn1 13649157 571986666 /nfs/dbraw/zinc/98/66/66/571986666.db2.gz KPAOCEDZOXNNER-PIYBLCFFSA-N -1 0 166.180 0.844 10 0 ACAERM C[NH+](C)C[C@H](C(=O)[O-])c1cccnc1 219441599 571987232 /nfs/dbraw/zinc/98/72/32/571987232.db2.gz WNJXRUINEAOBNG-VIFPVBQESA-N -1 0 194.234 0.811 10 0 ACAERM CCCCCNS(=O)(=O)[O-] 13550067 571987326 /nfs/dbraw/zinc/98/73/26/571987326.db2.gz GFSRVPZFCVZPDK-UHFFFAOYSA-N -1 0 167.230 0.569 10 0 ACAERM CC(=O)CSCCC(=O)[O-] 13545761 571987375 /nfs/dbraw/zinc/98/73/75/571987375.db2.gz RQIBFQVTLNUIQO-UHFFFAOYSA-N -1 0 162.210 0.783 10 0 ACAERM O=C([O-])c1cc(O)cc(F)c1O 13542360 571987880 /nfs/dbraw/zinc/98/78/80/571987880.db2.gz VELDMHKYCMWCOB-UHFFFAOYSA-N -1 0 172.111 0.935 10 0 ACAERM Nc1cc(CC(=O)C(=O)[O-])ccc1O 13541946 571987893 /nfs/dbraw/zinc/98/78/93/571987893.db2.gz TVUJQWCRQVGJAN-UHFFFAOYSA-N -1 0 195.174 0.171 10 0 ACAERM CC1(C)SC(=O)N[C@H]1C(=O)[O-] 13546729 571988008 /nfs/dbraw/zinc/98/80/08/571988008.db2.gz FDLWNABUNDRNIM-VKHMYHEASA-N -1 0 175.209 0.675 10 0 ACAERM CC1(C)SC(=O)N[C@@H]1C(=O)[O-] 13546727 571988167 /nfs/dbraw/zinc/98/81/67/571988167.db2.gz FDLWNABUNDRNIM-GSVOUGTGSA-N -1 0 175.209 0.675 10 0 ACAERM COc1cccc(CC(=O)C(=O)[O-])n1 234888296 571988798 /nfs/dbraw/zinc/98/87/98/571988798.db2.gz FJLPBRGLAGPSSL-UHFFFAOYSA-N -1 0 195.174 0.286 10 0 ACAERM NC(=O)[C@@]12CCC[C@]1(C(=O)[O-])C2 139936075 571989472 /nfs/dbraw/zinc/98/94/72/571989472.db2.gz VTIYLPOQQIDHJE-JGVFFNPUSA-N -1 0 169.180 0.117 10 0 ACAERM O=C([O-])C1=CS[C@@H]2CC(=O)[C@H]12 139949966 571989484 /nfs/dbraw/zinc/98/94/84/571989484.db2.gz WPWBKHDPGHXPRP-RITPCOANSA-N -1 0 170.189 0.659 10 0 ACAERM O=CC(=O)c1cccc(C(=O)[O-])c1 139905643 571989510 /nfs/dbraw/zinc/98/95/10/571989510.db2.gz ZFOCSCYEBFCSDS-UHFFFAOYSA-N -1 0 178.143 0.766 10 0 ACAERM C[C@H](OCOCC1CC1)C(=O)[O-] 235556807 571989522 /nfs/dbraw/zinc/98/95/22/571989522.db2.gz MROMSUKCQMXUPU-LURJTMIESA-N -1 0 174.196 0.860 10 0 ACAERM CC(C)C[C@@H](C)[C@H](NC=O)C(=O)[O-] 300854685 571989620 /nfs/dbraw/zinc/98/96/20/571989620.db2.gz FTHBJARCONTJMQ-SFYZADRCSA-N -1 0 187.239 0.868 10 0 ACAERM CCc1ccnc(N(C)CC(=O)[O-])n1 219472178 571989657 /nfs/dbraw/zinc/98/96/57/571989657.db2.gz RYOLSNBYQPVESO-UHFFFAOYSA-N -1 0 195.222 0.560 10 0 ACAERM CC(C)C[C@H](C)[C@H](NC=O)C(=O)[O-] 300854686 571989993 /nfs/dbraw/zinc/98/99/93/571989993.db2.gz FTHBJARCONTJMQ-YUMQZZPRSA-N -1 0 187.239 0.868 10 0 ACAERM O=C1CCCc2c1noc2C(=O)[O-] 114025049 571990072 /nfs/dbraw/zinc/99/00/72/571990072.db2.gz COBXBCZUPAFQFE-UHFFFAOYSA-N -1 0 181.147 0.892 10 0 ACAERM C[S@@](=O)C1(C(=O)[O-])CCC1 139904099 571990127 /nfs/dbraw/zinc/99/01/27/571990127.db2.gz HKKAUPQVNRLAGQ-JTQLQIEISA-N -1 0 162.210 0.372 10 0 ACAERM COC(=O)[C@@]12CCC[C@]1(C(=O)[O-])C2 139935161 571990259 /nfs/dbraw/zinc/99/02/59/571990259.db2.gz AHQQVZSBPREFJH-BDAKNGLRSA-N -1 0 184.191 0.804 10 0 ACAERM O=C([O-])CC1CN(Cc2ccno2)C1 81744293 571990916 /nfs/dbraw/zinc/99/09/16/571990916.db2.gz ZDRBEYWYWSGWQW-UHFFFAOYSA-N -1 0 196.206 0.581 10 0 ACAERM C[C@@H](CCC(=O)[O-])OCCO 687695988 571990919 /nfs/dbraw/zinc/99/09/19/571990919.db2.gz JBHKGXHWENFESV-LURJTMIESA-N -1 0 162.185 0.249 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)N1CC(CC(=O)[O-])C1 81736429 571990383 /nfs/dbraw/zinc/99/03/83/571990383.db2.gz JRBHHIITQBAXHT-HTRCEHHLSA-N -1 0 197.234 0.576 10 0 ACAERM COCC[C@H](C)NC(=O)CC(=O)[O-] 81735581 571990669 /nfs/dbraw/zinc/99/06/69/571990669.db2.gz BTANVZQMDOONKS-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM CCCc1ccnc(NCC(=O)[O-])n1 219472065 571990699 /nfs/dbraw/zinc/99/06/99/571990699.db2.gz TYJFXEVZESXERD-UHFFFAOYSA-N -1 0 195.222 0.926 10 0 ACAERM COCC[C@H](C)n1nn[n-]c1=S 81718965 571991091 /nfs/dbraw/zinc/99/10/91/571991091.db2.gz LNZUKMVQZGIEST-YFKPBYRVSA-N -1 0 188.256 0.559 10 0 ACAERM C[C@H]1C[C@@H]1C(=O)N1CC(CC(=O)[O-])C1 81736427 571991379 /nfs/dbraw/zinc/99/13/79/571991379.db2.gz JRBHHIITQBAXHT-XPUUQOCRSA-N -1 0 197.234 0.576 10 0 ACAERM O=C1C=C([O-])C2(CCCC2)OC1 139954776 571991514 /nfs/dbraw/zinc/99/15/14/571991514.db2.gz XTCQROICRQIXNU-UHFFFAOYSA-N -1 0 168.192 0.858 10 0 ACAERM O=C([O-])CC1CN(CC(F)F)C1 81744046 571991522 /nfs/dbraw/zinc/99/15/22/571991522.db2.gz UGIYBXJYXMDBLN-UHFFFAOYSA-N -1 0 179.166 0.658 10 0 ACAERM C[C@H]1C[C@H]1C(=O)N1CC(CC(=O)[O-])C1 81736430 571991625 /nfs/dbraw/zinc/99/16/25/571991625.db2.gz JRBHHIITQBAXHT-POYBYMJQSA-N -1 0 197.234 0.576 10 0 ACAERM C[C@H](CCC(=O)[O-])OCCO 687695989 571991626 /nfs/dbraw/zinc/99/16/26/571991626.db2.gz JBHKGXHWENFESV-ZCFIWIBFSA-N -1 0 162.185 0.249 10 0 ACAERM CC(C)(C)NCS(=O)(=O)[O-] 77945986 571991666 /nfs/dbraw/zinc/99/16/66/571991666.db2.gz CAQONOAOEKYWEJ-UHFFFAOYSA-N -1 0 167.230 0.220 10 0 ACAERM Cc1c[nH]nc1CC(=O)[O-] 77950836 571991705 /nfs/dbraw/zinc/99/17/05/571991705.db2.gz QIMXCBAPRRGNDT-UHFFFAOYSA-N -1 0 140.142 0.345 10 0 ACAERM C[S@](=O)C1(C(=O)[O-])CCC1 139904236 571991709 /nfs/dbraw/zinc/99/17/09/571991709.db2.gz HKKAUPQVNRLAGQ-SNVBAGLBSA-N -1 0 162.210 0.372 10 0 ACAERM CC[C@@H](C)C(=O)N1CC(CC(=O)[O-])C1 81736210 571992059 /nfs/dbraw/zinc/99/20/59/571992059.db2.gz GTNPVFZJQNDKST-SSDOTTSWSA-N -1 0 199.250 0.966 10 0 ACAERM CCC(=O)N1CC(CC(=O)[O-])C1 81736480 571992232 /nfs/dbraw/zinc/99/22/32/571992232.db2.gz QOEOPNNTLRUARI-UHFFFAOYSA-N -1 0 171.196 0.330 10 0 ACAERM COC[C@H](Nc1ccccn1)C(=O)[O-] 687696315 571992234 /nfs/dbraw/zinc/99/22/34/571992234.db2.gz VUYYZLOFGINJJY-ZETCQYMHSA-N -1 0 196.206 0.593 10 0 ACAERM C[C@@H](OC(=S)N(C)C)C(=O)[O-] 140020015 571992123 /nfs/dbraw/zinc/99/21/23/571992123.db2.gz KFEIZXFOLXOVFU-SCSAIBSYSA-N -1 0 177.225 0.323 10 0 ACAERM CO[C@@H](CN=c1[n-]ncs1)C1CC1 393444874 571992364 /nfs/dbraw/zinc/99/23/64/571992364.db2.gz RIJXISAQRLAZRJ-ZETCQYMHSA-N -1 0 199.279 0.797 10 0 ACAERM CC[C@H](C)C(=O)N1CC(CC(=O)[O-])C1 81736211 571992384 /nfs/dbraw/zinc/99/23/84/571992384.db2.gz GTNPVFZJQNDKST-ZETCQYMHSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@@H](O)[C@H](Nc1ccccc1)C(=O)[O-] 140024949 571992550 /nfs/dbraw/zinc/99/25/50/571992550.db2.gz WGSBBUARHFQRMJ-APPZFPTMSA-N -1 0 195.218 0.933 10 0 ACAERM CC[C@@H]1C[C@@H](C(=O)[O-])OC1=O 139981980 571992587 /nfs/dbraw/zinc/99/25/87/571992587.db2.gz OBLMQQILZPKJFE-UHNVWZDZSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@H]1CNc2onc(C(=O)[O-])c2N1C 74240571 571992774 /nfs/dbraw/zinc/99/27/74/571992774.db2.gz DMCWTPDQJMWPEN-BYPYZUCNSA-N -1 0 197.194 0.623 10 0 ACAERM COCc1cnc(CCC(=O)[O-])cn1 74242574 571992808 /nfs/dbraw/zinc/99/28/08/571992808.db2.gz FBRUGKKAPULOEK-UHFFFAOYSA-N -1 0 196.206 0.640 10 0 ACAERM CO[C@H](CN=c1[n-]ncs1)C1CC1 393444872 571993262 /nfs/dbraw/zinc/99/32/62/571993262.db2.gz RIJXISAQRLAZRJ-SSDOTTSWSA-N -1 0 199.279 0.797 10 0 ACAERM C[C@H](OC(=S)N(C)C)C(=O)[O-] 140019892 571993448 /nfs/dbraw/zinc/99/34/48/571993448.db2.gz KFEIZXFOLXOVFU-BYPYZUCNSA-N -1 0 177.225 0.323 10 0 ACAERM C[C@H](O)[C@H](C)OC(C)(C)C(=O)[O-] 235563146 571993745 /nfs/dbraw/zinc/99/37/45/571993745.db2.gz FRMPLEYNOBTQRZ-WDSKDSINSA-N -1 0 176.212 0.636 10 0 ACAERM C[C@H](O)C[C@H](C)N/C=C/C(=O)[O-] 235566230 571993747 /nfs/dbraw/zinc/99/37/47/571993747.db2.gz YIIXRHJJGILGQC-FWDZIHJBSA-N -1 0 173.212 0.334 10 0 ACAERM CC(C)=CC(=O)N1CC(CC(=O)[O-])C1 81737555 571993818 /nfs/dbraw/zinc/99/38/18/571993818.db2.gz OPIXFKIVIVNGAW-UHFFFAOYSA-N -1 0 197.234 0.886 10 0 ACAERM COCCc1c[nH]cc1CC(=O)[O-] 74299732 571995287 /nfs/dbraw/zinc/99/52/87/571995287.db2.gz IBDFTYFYAFCCJM-UHFFFAOYSA-N -1 0 183.207 0.831 10 0 ACAERM CCOC(=O)N1CC(CC(=O)[O-])C1 81739540 571994571 /nfs/dbraw/zinc/99/45/71/571994571.db2.gz VHFCIVRKOPJDPF-UHFFFAOYSA-N -1 0 187.195 0.549 10 0 ACAERM O=C([O-])CC1CN(C(=O)NC2CC2)C1 81739188 571994616 /nfs/dbraw/zinc/99/46/16/571994616.db2.gz IYVGOWZCSMYOOH-UHFFFAOYSA-N -1 0 198.222 0.265 10 0 ACAERM Cc1noc(-c2ncc(C=O)[n-]2)n1 74306678 571994699 /nfs/dbraw/zinc/99/46/99/571994699.db2.gz IFIPQJVYWWUAIC-UHFFFAOYSA-N -1 0 178.151 0.581 10 0 ACAERM Cn1cc(-c2c[nH]c(C(=O)[O-])n2)cn1 74270882 571994933 /nfs/dbraw/zinc/99/49/33/571994933.db2.gz KYWGQLDHLQZVIQ-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM O=C([O-])CC1CN(C(=O)CC2CC2)C1 81737650 571994939 /nfs/dbraw/zinc/99/49/39/571994939.db2.gz HOLWDCWWCUHCCR-UHFFFAOYSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])CC1CN(C(=O)C2CCC2)C1 81737478 571994972 /nfs/dbraw/zinc/99/49/72/571994972.db2.gz GKMUFMWOGOZYEY-UHFFFAOYSA-N -1 0 197.234 0.720 10 0 ACAERM CCn1ccc(NCCC(=O)[O-])n1 300866369 571995563 /nfs/dbraw/zinc/99/55/63/571995563.db2.gz JXCVYKDDUOKHJC-UHFFFAOYSA-N -1 0 183.211 0.790 10 0 ACAERM COc1ccccc1[C@H](CO)C(=O)[O-] 219528653 571995579 /nfs/dbraw/zinc/99/55/79/571995579.db2.gz VDIMDFUTWCKMLO-QMMMGPOBSA-N -1 0 196.202 0.856 10 0 ACAERM C[S@](=O)Cc1cc(=O)[n-]o1 39113089 571995811 /nfs/dbraw/zinc/99/58/11/571995811.db2.gz YDMNSPWEXKDFMF-SNVBAGLBSA-N -1 0 161.182 0.259 10 0 ACAERM C[C@@H]1C(=O)OC(C)(C)[C@@H]1C(=O)[O-] 207029879 571995820 /nfs/dbraw/zinc/99/58/20/571995820.db2.gz SMCUYDOUISCASE-WHFBIAKZSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@H]1CN(N=O)C[C@H](C)N1C(=O)[O-] 39115246 571995822 /nfs/dbraw/zinc/99/58/22/571995822.db2.gz VECIDGAEULVMDW-WDSKDSINSA-N -1 0 187.199 0.740 10 0 ACAERM CCOc1cc(C(=O)[O-])c(N)cn1 233767348 571995854 /nfs/dbraw/zinc/99/58/54/571995854.db2.gz CWSOTQZQZASNBO-UHFFFAOYSA-N -1 0 182.179 0.761 10 0 ACAERM CCOC(=O)/C(C)=C\C(=O)[O-] 114079180 571996270 /nfs/dbraw/zinc/99/62/70/571996270.db2.gz HWQBUJSWKVPMFY-PLNGDYQASA-N -1 0 158.153 0.580 10 0 ACAERM O=NN1CCN(C(=S)[S-])CC1 39115443 571996279 /nfs/dbraw/zinc/99/62/79/571996279.db2.gz XSVMTVPLKSCFIC-UHFFFAOYSA-N -1 0 191.281 0.500 10 0 ACAERM COC(=O)C=C([O-])c1ncccn1 34581493 571996584 /nfs/dbraw/zinc/99/65/84/571996584.db2.gz FZKDMKRZPKHCNO-UHFFFAOYSA-N -1 0 180.163 0.222 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])N(O)C1(C)C 39116153 571996852 /nfs/dbraw/zinc/99/68/52/571996852.db2.gz RYXFPAAOXFRRPW-RITPCOANSA-N -1 0 173.212 0.949 10 0 ACAERM Cc1c[nH]nc1-c1c[nH]c(C(=O)[O-])n1 74270884 571996859 /nfs/dbraw/zinc/99/68/59/571996859.db2.gz WGUZDGPXABYKSS-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM C[C@@H](O)[C@H](O)c1ccc(C(=O)[O-])nc1 13913616 571996893 /nfs/dbraw/zinc/99/68/93/571996893.db2.gz KCLPESZVWHJGHN-XRGYYRRGSA-N -1 0 197.190 0.194 10 0 ACAERM CC/C(=C/CN1CCNC1=O)C(=O)[O-] 687696511 571997087 /nfs/dbraw/zinc/99/70/87/571997087.db2.gz DPWKLNHJGQAEKF-CLTKARDFSA-N -1 0 198.222 0.433 10 0 ACAERM COc1ccccc1[C@@H](CO)C(=O)[O-] 219528566 571997140 /nfs/dbraw/zinc/99/71/40/571997140.db2.gz VDIMDFUTWCKMLO-MRVPVSSYSA-N -1 0 196.202 0.856 10 0 ACAERM [O-]C1=Nc2nncn2C(=S)C1 39124688 571997409 /nfs/dbraw/zinc/99/74/09/571997409.db2.gz ZABQMGSTLNUABV-UHFFFAOYSA-N -1 0 168.181 0.119 10 0 ACAERM CC[C@H](C)[C@@](C)(O)S(=O)(=O)[O-] 234016397 571997730 /nfs/dbraw/zinc/99/77/30/571997730.db2.gz OHDHZXSLAMZZFZ-WDSKDSINSA-N -1 0 182.241 0.629 10 0 ACAERM C=CC(=O)Nc1c(C(=O)[O-])cnn1C 687696840 571998281 /nfs/dbraw/zinc/99/82/81/571998281.db2.gz NQKQQHWOBAGZLU-UHFFFAOYSA-N -1 0 195.178 0.243 10 0 ACAERM O=C([O-])c1cncnc1OCC1CC1 300873652 571998642 /nfs/dbraw/zinc/99/86/42/571998642.db2.gz KKASAZHSNDLAQX-UHFFFAOYSA-N -1 0 194.190 0.964 10 0 ACAERM C[C@](C(=O)[O-])(C1CC1)N1CCOC1=O 41907723 571998890 /nfs/dbraw/zinc/99/88/90/571998890.db2.gz AQKZZYRYRZKOCL-SECBINFHSA-N -1 0 199.206 0.692 10 0 ACAERM CC[C@H](C)[C@](C)(O)S(=O)(=O)[O-] 234017863 571999077 /nfs/dbraw/zinc/99/90/77/571999077.db2.gz OHDHZXSLAMZZFZ-NTSWFWBYSA-N -1 0 182.241 0.629 10 0 ACAERM CCONC/C=C/C(=O)[O-] 233773380 571999216 /nfs/dbraw/zinc/99/92/16/571999216.db2.gz GLAZYPGAFMUOLC-ONEGZZNKSA-N -1 0 145.158 0.168 10 0 ACAERM CCC1=C([O-])COCC1=O 39213907 571999571 /nfs/dbraw/zinc/99/95/71/571999571.db2.gz REMGZYJOQJSBCF-UHFFFAOYSA-N -1 0 142.154 0.181 10 0 ACAERM CCO[N-]C(=O)c1c[nH]ccc1=O 233771450 571999599 /nfs/dbraw/zinc/99/95/99/571999599.db2.gz ZRFICKDOZLZCSY-UHFFFAOYSA-N -1 0 182.179 0.056 10 0 ACAERM O=C1C=C(C(=O)[O-])[C@H]2CCC[C@@H]2N1 219581565 571999773 /nfs/dbraw/zinc/99/97/73/571999773.db2.gz CPEIAEOFNHDTID-VDTYLAMSSA-N -1 0 181.191 0.296 10 0 ACAERM CC1(C)[N-]C(=S)SC1=O 39204523 571999835 /nfs/dbraw/zinc/99/98/35/571999835.db2.gz YGUBSVNNZJLDIC-UHFFFAOYSA-N -1 0 161.251 0.913 10 0 ACAERM CCc1nc2s[n-]nc-2c(=O)n1 39206916 571999860 /nfs/dbraw/zinc/99/98/60/571999860.db2.gz COUZDXWEUBROIO-UHFFFAOYSA-N -1 0 182.208 0.749 10 0 ACAERM COc1nc(C(=O)[O-])c(C)cc1N 219609308 572000832 /nfs/dbraw/zinc/00/08/32/572000832.db2.gz BJDZIAJPYUAAFD-UHFFFAOYSA-N -1 0 182.179 0.679 10 0 ACAERM O=C([O-])C[C@@H]1CCN(C2CC2)C(=O)C1 219589137 572000837 /nfs/dbraw/zinc/00/08/37/572000837.db2.gz CPLWNYYHLDXABK-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM CC(C)[C@H](O)Cn1cc(C(=O)[O-])cn1 300879934 572000842 /nfs/dbraw/zinc/00/08/42/572000842.db2.gz MODSBKMNRWYSMY-MRVPVSSYSA-N -1 0 198.222 0.598 10 0 ACAERM O=CNC12CCC(C(=O)[O-])(CC1)CC2 404232784 572002505 /nfs/dbraw/zinc/00/25/05/572002505.db2.gz IISQGPLAEOEPIU-UHFFFAOYSA-N -1 0 197.234 0.910 10 0 ACAERM O=C([O-])C[C@H]1CCN(C2CC2)C(=O)C1 219589066 572002814 /nfs/dbraw/zinc/00/28/14/572002814.db2.gz CPLWNYYHLDXABK-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM CC(C)(SCCO)C(=O)[O-] 41986201 572003006 /nfs/dbraw/zinc/00/30/06/572003006.db2.gz OXAWKYOQKDGDHL-UHFFFAOYSA-N -1 0 164.226 0.575 10 0 ACAERM O=c1cc(OCCCCCO)nc[nH]1 300880433 572003726 /nfs/dbraw/zinc/00/37/26/572003726.db2.gz LJMNZUPTSVATKQ-UHFFFAOYSA-N -1 0 198.222 0.724 10 0 ACAERM CCO[C@H](C)CC(=O)[O-] 14444644 572004152 /nfs/dbraw/zinc/00/41/52/572004152.db2.gz OPXOAENGHZNGBT-RXMQYKEDSA-N -1 0 132.159 0.886 10 0 ACAERM CCN(CC1CC1)C(=O)/C=C/C(=O)[O-] 68946394 572004903 /nfs/dbraw/zinc/00/49/03/572004903.db2.gz LKNMDBYEXAFSPB-AATRIKPKSA-N -1 0 197.234 0.886 10 0 ACAERM O=C([O-])C=C1CCC(O)CC1 14447356 572004984 /nfs/dbraw/zinc/00/49/84/572004984.db2.gz CJJUGMJFCMTVOY-UHFFFAOYSA-N -1 0 156.181 0.932 10 0 ACAERM CC[C@H](O)/C=C/C(=O)[O-] 14454744 572004992 /nfs/dbraw/zinc/00/49/92/572004992.db2.gz ZYIDCTGWYIVEER-BHYDHMSTSA-N -1 0 130.143 0.398 10 0 ACAERM CC(=O)OC/C(C)=C/C(=O)[O-] 14489160 572005193 /nfs/dbraw/zinc/00/51/93/572005193.db2.gz CHRAOTZDMAXDKI-HWKANZROSA-N -1 0 158.153 0.580 10 0 ACAERM O=C([O-])CC[C@@H]1CSCC[C@@H]1O 76634571 572005295 /nfs/dbraw/zinc/00/52/95/572005295.db2.gz WRDATQYZPZOXSX-RQJHMYQMSA-N -1 0 190.264 0.965 10 0 ACAERM CCO[C@@H](C)CC(=O)[O-] 14444642 572005402 /nfs/dbraw/zinc/00/54/02/572005402.db2.gz OPXOAENGHZNGBT-YFKPBYRVSA-N -1 0 132.159 0.886 10 0 ACAERM CC1(C)C[C@H](O)[C@H](CC(=O)[O-])CO1 76632921 572005716 /nfs/dbraw/zinc/00/57/16/572005716.db2.gz SPLCGJAIIZSXTI-RQJHMYQMSA-N -1 0 188.223 0.637 10 0 ACAERM CCOC(=S)NCCC(=O)[O-] 71261543 572006259 /nfs/dbraw/zinc/00/62/59/572006259.db2.gz YCGMJIDMRSMQFQ-UHFFFAOYSA-N -1 0 177.225 0.372 10 0 ACAERM CON[C@H](Cc1ccccc1)C(=O)[O-] 114186049 572007821 /nfs/dbraw/zinc/00/78/21/572007821.db2.gz BDODTYCIJQSFMA-SECBINFHSA-N -1 0 195.218 0.833 10 0 ACAERM CON[C@@H](Cc1ccccc1)C(=O)[O-] 114186047 572008888 /nfs/dbraw/zinc/00/88/88/572008888.db2.gz BDODTYCIJQSFMA-VIFPVBQESA-N -1 0 195.218 0.833 10 0 ACAERM CN1CCc2c[nH]c(C(=O)[O-])c2C1=O 14585441 572008883 /nfs/dbraw/zinc/00/88/83/572008883.db2.gz PTBJVLGXDFOMFM-UHFFFAOYSA-N -1 0 194.190 0.341 10 0 ACAERM O=C([O-])[C@@]12C=CC=C[C@@H]1O2 14618934 572009303 /nfs/dbraw/zinc/00/93/03/572009303.db2.gz SJVYVJKDDPZSEK-CAHLUQPWSA-N -1 0 138.122 0.335 10 0 ACAERM Cc1ccc(OCCC(=O)[O-])c(N)n1 68959314 572009948 /nfs/dbraw/zinc/00/99/48/572009948.db2.gz NPCHMQYHRNZFHU-UHFFFAOYSA-N -1 0 196.206 0.826 10 0 ACAERM CNC(=O)[C@H](C)SCCC(=O)[O-] 34937337 572010129 /nfs/dbraw/zinc/01/01/29/572010129.db2.gz MSVNERYNNPUMSP-YFKPBYRVSA-N -1 0 191.252 0.329 10 0 ACAERM CNC(=O)[C@@H](C)SCCC(=O)[O-] 34937338 572011024 /nfs/dbraw/zinc/01/10/24/572011024.db2.gz MSVNERYNNPUMSP-RXMQYKEDSA-N -1 0 191.252 0.329 10 0 ACAERM O=C([O-])[C@]12C=CC=C[C@H]1O2 14618933 572011056 /nfs/dbraw/zinc/01/10/56/572011056.db2.gz SJVYVJKDDPZSEK-VDTYLAMSSA-N -1 0 138.122 0.335 10 0 ACAERM C[C@H](OC1CCOCC1)C(=O)[O-] 42288911 572011124 /nfs/dbraw/zinc/01/11/24/572011124.db2.gz AVKWYCXTWMOPTJ-LURJTMIESA-N -1 0 174.196 0.655 10 0 ACAERM C[C@@H](OC1CCOCC1)C(=O)[O-] 42288913 572011672 /nfs/dbraw/zinc/01/16/72/572011672.db2.gz AVKWYCXTWMOPTJ-ZCFIWIBFSA-N -1 0 174.196 0.655 10 0 ACAERM CN1C(=O)N(C2CC2)C[C@@H]1CC(=O)[O-] 219649117 572011828 /nfs/dbraw/zinc/01/18/28/572011828.db2.gz WNCUDJGQJJWIQY-ZETCQYMHSA-N -1 0 198.222 0.360 10 0 ACAERM CC(C)(C)[C@]1(C(=O)[O-])CNC(=O)C1 219649035 572011892 /nfs/dbraw/zinc/01/18/92/572011892.db2.gz XCOYXHIESKEHGN-VIFPVBQESA-N -1 0 185.223 0.623 10 0 ACAERM CN1C[C@@H](CC(=O)[O-])N(C2CC2)C1=O 219649468 572012063 /nfs/dbraw/zinc/01/20/63/572012063.db2.gz VEQJRFTWUQIWBH-SSDOTTSWSA-N -1 0 198.222 0.360 10 0 ACAERM O=C([O-])CC[C@@H]1CNC(=O)N1C1CC1 219649752 572012453 /nfs/dbraw/zinc/01/24/53/572012453.db2.gz VOKYHTQBRQGPFQ-SSDOTTSWSA-N -1 0 198.222 0.407 10 0 ACAERM COCCOCc1n[n-]c(=S)o1 234973023 572013373 /nfs/dbraw/zinc/01/33/73/572013373.db2.gz OVCQFDGZEIFLLR-UHFFFAOYSA-N -1 0 190.224 0.521 10 0 ACAERM O=C([O-])[C@H](O)Cn1cc(C2CC2)cn1 402080473 572012747 /nfs/dbraw/zinc/01/27/47/572012747.db2.gz WLNFYYQRBMIHBN-MRVPVSSYSA-N -1 0 196.206 0.206 10 0 ACAERM CN1C(=O)N(C2CC2)C[C@H]1CC(=O)[O-] 219649045 572012961 /nfs/dbraw/zinc/01/29/61/572012961.db2.gz WNCUDJGQJJWIQY-SSDOTTSWSA-N -1 0 198.222 0.360 10 0 ACAERM CC(C)(C)[C@@]1(C(=O)[O-])CNC(=O)C1 219648969 572013159 /nfs/dbraw/zinc/01/31/59/572013159.db2.gz XCOYXHIESKEHGN-SECBINFHSA-N -1 0 185.223 0.623 10 0 ACAERM CCC(C[NH+](C)C)(C(=O)[O-])C(=O)[O-] 25490639 572014624 /nfs/dbraw/zinc/01/46/24/572014624.db2.gz HFNNOSALIHSMMJ-UHFFFAOYSA-N -1 0 189.211 0.114 10 0 ACAERM CN1C[C@H](CC(=O)[O-])N(C2CC2)C1=O 219649401 572013480 /nfs/dbraw/zinc/01/34/80/572013480.db2.gz VEQJRFTWUQIWBH-ZETCQYMHSA-N -1 0 198.222 0.360 10 0 ACAERM O=C([O-])[C@@H](O)Cn1cc(C2CC2)cn1 402080475 572013906 /nfs/dbraw/zinc/01/39/06/572013906.db2.gz WLNFYYQRBMIHBN-QMMMGPOBSA-N -1 0 196.206 0.206 10 0 ACAERM O=C([O-])[C@@H]1CNC(=O)N1C1CCCC1 219647789 572013920 /nfs/dbraw/zinc/01/39/20/572013920.db2.gz ZJDCRCHQLYEXGE-ZETCQYMHSA-N -1 0 198.222 0.407 10 0 ACAERM O=C([O-])c1cc(OCCCO)ccn1 34974057 572014034 /nfs/dbraw/zinc/01/40/34/572014034.db2.gz YGYOQLMWKAPFAK-UHFFFAOYSA-N -1 0 197.190 0.541 10 0 ACAERM O=C([O-])[C@@](O)(CO)Cc1ccccc1 25490659 572014608 /nfs/dbraw/zinc/01/46/08/572014608.db2.gz GDOZOLMPJXPWPX-JTQLQIEISA-N -1 0 196.202 0.037 10 0 ACAERM O=C([O-])[C@](O)(CO)Cc1ccccc1 25490663 572014906 /nfs/dbraw/zinc/01/49/06/572014906.db2.gz GDOZOLMPJXPWPX-SNVBAGLBSA-N -1 0 196.202 0.037 10 0 ACAERM COC(=O)c1cc[nH]c1C(=O)[O-] 14684349 572014923 /nfs/dbraw/zinc/01/49/23/572014923.db2.gz RCIFQOMIBWYBPE-UHFFFAOYSA-N -1 0 169.136 0.500 10 0 ACAERM CO[C@@H](C)C(=O)CCC(=O)[O-] 82140251 572015422 /nfs/dbraw/zinc/01/54/22/572015422.db2.gz WPOZLDZWLHGGPE-YFKPBYRVSA-N -1 0 160.169 0.455 10 0 ACAERM O=C([O-])CC[C@@H]1CN(C2CC2)C(=O)N1 219650205 572015460 /nfs/dbraw/zinc/01/54/60/572015460.db2.gz DCKCMCZBYXXRDR-ZCFIWIBFSA-N -1 0 198.222 0.407 10 0 ACAERM C[C@H](C(=O)N(C)C1CC1)[C@@H](C)C(=O)[O-] 235578977 572015678 /nfs/dbraw/zinc/01/56/78/572015678.db2.gz AKKJJIGGOCMPCE-NKWVEPMBSA-N -1 0 199.250 0.964 10 0 ACAERM COC(=O)CCS[C@@H](C)C(=O)[O-] 35160079 572016244 /nfs/dbraw/zinc/01/62/44/572016244.db2.gz OWRXYMKMJUJMQB-YFKPBYRVSA-N -1 0 192.236 0.756 10 0 ACAERM CO[C@H](C)C(=O)CCC(=O)[O-] 82140254 572016349 /nfs/dbraw/zinc/01/63/49/572016349.db2.gz WPOZLDZWLHGGPE-RXMQYKEDSA-N -1 0 160.169 0.455 10 0 ACAERM CCCCCNc1n[nH]c(=O)[n-]c1=O 35179886 572016798 /nfs/dbraw/zinc/01/67/98/572016798.db2.gz XUXAHAQJFDUOOH-UHFFFAOYSA-N -1 0 198.226 0.060 10 0 ACAERM O=C([O-])CC[C@H]1CN(C2CC2)C(=O)N1 219650119 572017045 /nfs/dbraw/zinc/01/70/45/572017045.db2.gz DCKCMCZBYXXRDR-LURJTMIESA-N -1 0 198.222 0.407 10 0 ACAERM CCOC(=O)[C@H]1CSC(=S)[N-]1 14766500 572017280 /nfs/dbraw/zinc/01/72/80/572017280.db2.gz NSLUYZQRKIKEHY-SCSAIBSYSA-N -1 0 191.277 0.539 10 0 ACAERM CC(C)C[C@H](C(=O)[O-])N(C)C=O 82243923 572017631 /nfs/dbraw/zinc/01/76/31/572017631.db2.gz XUYDFFRPYIVZQB-SSDOTTSWSA-N -1 0 173.212 0.574 10 0 ACAERM Cc1cnoc1C(=O)N(C)CC(=O)[O-] 82245296 572017666 /nfs/dbraw/zinc/01/76/66/572017666.db2.gz ZHQCYBMXIKGFPE-UHFFFAOYSA-N -1 0 198.178 0.140 10 0 ACAERM Cc1nnc2scc(CC(=O)[O-])n12 33503341 572017954 /nfs/dbraw/zinc/01/79/54/572017954.db2.gz PQMWHDVXHWPAPR-UHFFFAOYSA-N -1 0 197.219 0.726 10 0 ACAERM O=C([O-])c1n[nH]c2c1CC=C2 42437806 572019020 /nfs/dbraw/zinc/01/90/20/572019020.db2.gz LYTOORLVUVBTDZ-UHFFFAOYSA-N -1 0 150.137 0.677 10 0 ACAERM Cc1cnoc1C(=O)NCCC(=O)[O-] 82245323 572019067 /nfs/dbraw/zinc/01/90/67/572019067.db2.gz YVPZCGSLXXCVCP-UHFFFAOYSA-N -1 0 198.178 0.188 10 0 ACAERM Cc1ccc(=O)n(CCC(=O)[O-])c1 33513288 572019425 /nfs/dbraw/zinc/01/94/25/572019425.db2.gz PFLYCTGWXYGAGP-UHFFFAOYSA-N -1 0 181.191 0.631 10 0 ACAERM COC(C)(CC(=O)[O-])OC 60050271 572019507 /nfs/dbraw/zinc/01/95/07/572019507.db2.gz HVJULBGOQOKFKF-UHFFFAOYSA-N -1 0 148.158 0.470 10 0 ACAERM CCOC(=O)[C@@H]1CSC(=S)[N-]1 14766498 572019572 /nfs/dbraw/zinc/01/95/72/572019572.db2.gz NSLUYZQRKIKEHY-BYPYZUCNSA-N -1 0 191.277 0.539 10 0 ACAERM Cc1ccc(=O)n(C(C)(C)C(=O)[O-])c1 33513342 572020042 /nfs/dbraw/zinc/02/00/42/572020042.db2.gz XPZWFQKCLYZMCD-UHFFFAOYSA-N -1 0 195.218 0.976 10 0 ACAERM CCCC[C@@H](O)S(=O)(=O)[O-] 33506672 572020046 /nfs/dbraw/zinc/02/00/46/572020046.db2.gz HMNSMIMSYANZNA-YFKPBYRVSA-N -1 0 168.214 0.383 10 0 ACAERM O=C([O-])c1nccn1-c1ccon1 75394802 572020135 /nfs/dbraw/zinc/02/01/35/572020135.db2.gz HTNBQBOGVSDBNP-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM CC(C)[C@@H](O[C@@H]1CCOC1)C(=O)[O-] 82452468 572020211 /nfs/dbraw/zinc/02/02/11/572020211.db2.gz SCHZUDIABSGNLA-HTQZYQBOSA-N -1 0 188.223 0.901 10 0 ACAERM CC(C)c1noc(CNCC(=O)[O-])n1 35384766 572020524 /nfs/dbraw/zinc/02/05/24/572020524.db2.gz FUCWOSRMZBYGTG-UHFFFAOYSA-N -1 0 199.210 0.367 10 0 ACAERM CC[C@@H](O[C@H]1CCOC1)C(=O)[O-] 82452540 572020473 /nfs/dbraw/zinc/02/04/73/572020473.db2.gz ZDYGWHFQCQPALN-NKWVEPMBSA-N -1 0 174.196 0.655 10 0 ACAERM CC(C)[C@H](O[C@@H]1CCOC1)C(=O)[O-] 82452467 572020354 /nfs/dbraw/zinc/02/03/54/572020354.db2.gz SCHZUDIABSGNLA-SFYZADRCSA-N -1 0 188.223 0.901 10 0 ACAERM CC(C)[C@H](O[C@H]1CCOC1)C(=O)[O-] 82452470 572020608 /nfs/dbraw/zinc/02/06/08/572020608.db2.gz SCHZUDIABSGNLA-YUMQZZPRSA-N -1 0 188.223 0.901 10 0 ACAERM CC[C@@H](C)N(CC)C(=O)C(=O)[O-] 35320699 572020621 /nfs/dbraw/zinc/02/06/21/572020621.db2.gz DRCLWIFPKZSOQC-ZCFIWIBFSA-N -1 0 173.212 0.718 10 0 ACAERM CCc1c(CCC(=O)[O-])cnn1C 26547079 572020706 /nfs/dbraw/zinc/02/07/06/572020706.db2.gz OUNRVJMTYZJVBD-UHFFFAOYSA-N -1 0 182.223 1.000 10 0 ACAERM O=C([O-])/C=C/CO[C@@H]1CCOC1 82452542 572020718 /nfs/dbraw/zinc/02/07/18/572020718.db2.gz VGPKBWOXVARKRX-QOHHWTFISA-N -1 0 172.180 0.433 10 0 ACAERM CCC(C)(C)N(C)C(=O)C(=O)[O-] 69016469 572021014 /nfs/dbraw/zinc/02/10/14/572021014.db2.gz NYOPUBUPYYWURV-UHFFFAOYSA-N -1 0 173.212 0.718 10 0 ACAERM Cc1cc(CNCC(=O)[O-])no1 35385870 572021103 /nfs/dbraw/zinc/02/11/03/572021103.db2.gz NWEGTIDGPBXTPM-UHFFFAOYSA-N -1 0 170.168 0.157 10 0 ACAERM CCCN(CC)C(=O)NCC(=O)[O-] 35321444 572021142 /nfs/dbraw/zinc/02/11/42/572021142.db2.gz LXNIKRUXOSMOIF-UHFFFAOYSA-N -1 0 188.227 0.513 10 0 ACAERM CC(C)[C@@H](O[C@H]1CCOC1)C(=O)[O-] 82452472 572021262 /nfs/dbraw/zinc/02/12/62/572021262.db2.gz SCHZUDIABSGNLA-JGVFFNPUSA-N -1 0 188.223 0.901 10 0 ACAERM O=C([O-])CCCO[C@H]1CCOC1 82452512 572021338 /nfs/dbraw/zinc/02/13/38/572021338.db2.gz BBELBWBETVDLDQ-ZETCQYMHSA-N -1 0 174.196 0.657 10 0 ACAERM CC[C@@H](O[C@@H]1CCOC1)C(=O)[O-] 82452537 572021534 /nfs/dbraw/zinc/02/15/34/572021534.db2.gz ZDYGWHFQCQPALN-RNFRBKRXSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])/C=C/CO[C@H]1CCOC1 82452543 572021941 /nfs/dbraw/zinc/02/19/41/572021941.db2.gz VGPKBWOXVARKRX-HIXXPVPXSA-N -1 0 172.180 0.433 10 0 ACAERM O=C([O-])CCCO[C@@H]1CCOC1 82452510 572021641 /nfs/dbraw/zinc/02/16/41/572021641.db2.gz BBELBWBETVDLDQ-SSDOTTSWSA-N -1 0 174.196 0.657 10 0 ACAERM CC[C@H](O[C@H]1CCOC1)C(=O)[O-] 82452539 572021733 /nfs/dbraw/zinc/02/17/33/572021733.db2.gz ZDYGWHFQCQPALN-BQBZGAKWSA-N -1 0 174.196 0.655 10 0 ACAERM CCC(CC)NC(=O)NCC(=O)[O-] 35321504 572021809 /nfs/dbraw/zinc/02/18/09/572021809.db2.gz TTXVQEJJYJXZIJ-UHFFFAOYSA-N -1 0 188.227 0.559 10 0 ACAERM CCCc1noc(CNCC(=O)[O-])n1 35384933 572021850 /nfs/dbraw/zinc/02/18/50/572021850.db2.gz CSTZXOKGVRUEIQ-UHFFFAOYSA-N -1 0 199.210 0.196 10 0 ACAERM CCC(C)(C)NC(=O)NCC(=O)[O-] 35321499 572022402 /nfs/dbraw/zinc/02/24/02/572022402.db2.gz VUYXOYKWBQWMAN-UHFFFAOYSA-N -1 0 188.227 0.559 10 0 ACAERM CCS(=O)(=O)[C@@H](C(=O)[O-])C(C)C 35319909 572022515 /nfs/dbraw/zinc/02/25/15/572022515.db2.gz DAENICLCGHYMKZ-ZCFIWIBFSA-N -1 0 194.252 0.530 10 0 ACAERM O=C([O-])c1cc(-c2ncc[nH]2)no1 75405710 572023325 /nfs/dbraw/zinc/02/33/25/572023325.db2.gz QCVUHEVQAXWFJQ-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM CCC(CC)(NC(=O)NC)C(=O)[O-] 82390046 572023585 /nfs/dbraw/zinc/02/35/85/572023585.db2.gz GYYURLDRIMNYDU-UHFFFAOYSA-N -1 0 188.227 0.559 10 0 ACAERM CCc1noc(CN[C@H](C)C(=O)[O-])n1 35389077 572024090 /nfs/dbraw/zinc/02/40/90/572024090.db2.gz OIYVARXOZFXWRG-RXMQYKEDSA-N -1 0 199.210 0.195 10 0 ACAERM O=C([O-])CCCNCc1ncon1 35415530 572024103 /nfs/dbraw/zinc/02/41/03/572024103.db2.gz MNJAKADUJFQUPN-UHFFFAOYSA-N -1 0 185.183 0.024 10 0 ACAERM CC(C)[C@H](NCc1ncon1)C(=O)[O-] 35391121 572024478 /nfs/dbraw/zinc/02/44/78/572024478.db2.gz LAEKYCOQXRBDBP-ZETCQYMHSA-N -1 0 199.210 0.268 10 0 ACAERM CCCn1nccc1CC(=O)[O-] 69023934 572024724 /nfs/dbraw/zinc/02/47/24/572024724.db2.gz WBLHEZNYGGSQNS-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM COC[C@H](O)CSCCC(=O)[O-] 69053332 572026104 /nfs/dbraw/zinc/02/61/04/572026104.db2.gz JDBCKMSFOFLIGT-LURJTMIESA-N -1 0 194.252 0.202 10 0 ACAERM CP(C)(=O)C[P@@](=O)([O-])O 33606152 572024997 /nfs/dbraw/zinc/02/49/97/572024997.db2.gz OPQAGLVVRDQXPB-UHFFFAOYSA-N -1 0 172.057 0.744 10 0 ACAERM CC(C)[C@@H](NCc1ncon1)C(=O)[O-] 35391122 572025097 /nfs/dbraw/zinc/02/50/97/572025097.db2.gz LAEKYCOQXRBDBP-SSDOTTSWSA-N -1 0 199.210 0.268 10 0 ACAERM Cc1cc(CN[C@@H](C)C(=O)[O-])on1 35389080 572025113 /nfs/dbraw/zinc/02/51/13/572025113.db2.gz RTWGTAUDCRVUDZ-LURJTMIESA-N -1 0 184.195 0.546 10 0 ACAERM C[C@H](NCc1ccno1)C(=O)[O-] 35389098 572025173 /nfs/dbraw/zinc/02/51/73/572025173.db2.gz HEEJFJRHHJWCMR-YFKPBYRVSA-N -1 0 170.168 0.237 10 0 ACAERM CC(=O)Nc1ccc(C(=O)[O-])nc1N 14944679 572025341 /nfs/dbraw/zinc/02/53/41/572025341.db2.gz KPAKLTBYPQSGHN-UHFFFAOYSA-N -1 0 195.178 0.320 10 0 ACAERM COC[C@@H](O)CSCCC(=O)[O-] 69053333 572025404 /nfs/dbraw/zinc/02/54/04/572025404.db2.gz JDBCKMSFOFLIGT-ZCFIWIBFSA-N -1 0 194.252 0.202 10 0 ACAERM CCc1noc(CN[C@@H](C)C(=O)[O-])n1 35389076 572025465 /nfs/dbraw/zinc/02/54/65/572025465.db2.gz OIYVARXOZFXWRG-YFKPBYRVSA-N -1 0 199.210 0.195 10 0 ACAERM CCc1nnc(CN[C@H](C)C(=O)[O-])o1 35389087 572025819 /nfs/dbraw/zinc/02/58/19/572025819.db2.gz IQMOBTYMVZNZOO-RXMQYKEDSA-N -1 0 199.210 0.195 10 0 ACAERM CCc1noc(CNCCC(=O)[O-])n1 35386962 572025975 /nfs/dbraw/zinc/02/59/75/572025975.db2.gz ZZHRCTNMKQJJNN-UHFFFAOYSA-N -1 0 199.210 0.196 10 0 ACAERM O=C([O-])c1c(O)cc(CO)cc1O 33610225 572026019 /nfs/dbraw/zinc/02/60/19/572026019.db2.gz YNXCONKSDCFRFV-UHFFFAOYSA-N -1 0 184.147 0.288 10 0 ACAERM CN1CC(=O)Nc2c[nH]c(C(=O)[O-])c21 75527698 572026974 /nfs/dbraw/zinc/02/69/74/572026974.db2.gz NPRYEUSWFFICIH-UHFFFAOYSA-N -1 0 195.178 0.101 10 0 ACAERM CC[C@H](C)OC(=O)NC(N)=O 33640877 572028104 /nfs/dbraw/zinc/02/81/04/572028104.db2.gz YBZCHIQKCGXINI-BYPYZUCNSA-N -1 0 160.173 0.590 10 0 ACAERM CC(C)[C@@H](C)OC(=O)NC(N)=O 33640860 572028505 /nfs/dbraw/zinc/02/85/05/572028505.db2.gz UHLZVWQRBSITQP-RXMQYKEDSA-N -1 0 174.200 0.836 10 0 ACAERM C[C@H]1Nc2oc(C(=O)[O-])cc2NC1=O 75593347 572029267 /nfs/dbraw/zinc/02/92/67/572029267.db2.gz NBEDTRDLUNNPGM-GSVOUGTGSA-N -1 0 196.162 0.730 10 0 ACAERM CC(C)COC(=O)NC(N)=O 33640878 572028641 /nfs/dbraw/zinc/02/86/41/572028641.db2.gz RIZQWXCJGUCOKE-UHFFFAOYSA-N -1 0 160.173 0.447 10 0 ACAERM CC[C@@H](C)OC(=O)NC(N)=O 33640876 572028741 /nfs/dbraw/zinc/02/87/41/572028741.db2.gz YBZCHIQKCGXINI-SCSAIBSYSA-N -1 0 160.173 0.590 10 0 ACAERM CNc1ccc(P(=O)([O-])[O-])cc1 33639115 572029281 /nfs/dbraw/zinc/02/92/81/572029281.db2.gz QCYXQNFMQMWMQF-UHFFFAOYSA-N -1 0 187.135 0.531 10 0 ACAERM CSCCCN(C)C(=O)C(=O)[O-] 300896256 572029042 /nfs/dbraw/zinc/02/90/42/572029042.db2.gz VFPOMNPPQVAYJO-UHFFFAOYSA-N -1 0 191.252 0.283 10 0 ACAERM CC(C)[C@H](C)OC(=O)NC(N)=O 33640861 572029113 /nfs/dbraw/zinc/02/91/13/572029113.db2.gz UHLZVWQRBSITQP-YFKPBYRVSA-N -1 0 174.200 0.836 10 0 ACAERM Cc1noc(C)c1-c1n[nH]nc1C=O 75617459 572029437 /nfs/dbraw/zinc/02/94/37/572029437.db2.gz TYWAVWGTKWLFSN-UHFFFAOYSA-N -1 0 192.178 0.889 10 0 ACAERM Cc1c[nH]nc1-c1n[nH]nc1C=O 75617138 572029813 /nfs/dbraw/zinc/02/98/13/572029813.db2.gz SNFNCKWOIVGXHR-UHFFFAOYSA-N -1 0 177.167 0.316 10 0 ACAERM Cc1oncc1-c1noc(C(=O)[O-])n1 75623668 572029868 /nfs/dbraw/zinc/02/98/68/572029868.db2.gz PUGPZGIXZVLWAB-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CC(=O)c1n[nH]nc1-c1n[nH]nc1C 75615633 572029936 /nfs/dbraw/zinc/02/99/36/572029936.db2.gz SPBZWIBTSKTQEM-UHFFFAOYSA-N -1 0 192.182 0.101 10 0 ACAERM C[C@H](NC(=O)NCC(=O)[O-])C1CC1 35734226 572030368 /nfs/dbraw/zinc/03/03/68/572030368.db2.gz KULRVJJQEQKAQY-YFKPBYRVSA-N -1 0 186.211 0.169 10 0 ACAERM O=c1ccnc(SCCCO)[nH]1 35650323 572030378 /nfs/dbraw/zinc/03/03/78/572030378.db2.gz JETKHTOFSVGMOP-UHFFFAOYSA-N -1 0 186.236 0.244 10 0 ACAERM C[C@@H]1CC[C@H](C(=O)[O-])S1(=O)=O 33708247 572030733 /nfs/dbraw/zinc/03/07/33/572030733.db2.gz BNPHCCXSBHYNFP-RFZPGFLSSA-N -1 0 178.209 0.037 10 0 ACAERM CC(=O)[C@H](C)[S@@](=O)[C@H](C)C(=O)[O-] 526848495 572030889 /nfs/dbraw/zinc/03/08/89/572030889.db2.gz MVEWZKAONWRJEX-DFEJBLNRSA-N -1 0 192.236 0.186 10 0 ACAERM CC(=O)CC[S@](=O)[C@@H](C)C(=O)[O-] 526848880 572030939 /nfs/dbraw/zinc/03/09/39/572030939.db2.gz QVRVVLGBYUNNAK-QTTZVWFDSA-N -1 0 192.236 0.187 10 0 ACAERM CC(=O)[C@H](C)[S@@](=O)[C@@H](C)C(=O)[O-] 526848494 572030974 /nfs/dbraw/zinc/03/09/74/572030974.db2.gz MVEWZKAONWRJEX-AWXIBCPOSA-N -1 0 192.236 0.186 10 0 ACAERM CC(=O)CC[S@@](=O)[C@@H](C)C(=O)[O-] 526848879 572031107 /nfs/dbraw/zinc/03/11/07/572031107.db2.gz QVRVVLGBYUNNAK-PWCHPLFNSA-N -1 0 192.236 0.187 10 0 ACAERM O=C1COc2cc(C(=O)[O-])sc2N1 75591411 572031131 /nfs/dbraw/zinc/03/11/31/572031131.db2.gz KYQHPYMWEDJZTQ-UHFFFAOYSA-N -1 0 199.187 0.777 10 0 ACAERM CCS([O-])=C(C(C)=O)C(C)=O 526870130 572031165 /nfs/dbraw/zinc/03/11/65/572031165.db2.gz AIDYCQZAQPAIAZ-LLVKDONJSA-N -1 0 176.237 0.302 10 0 ACAERM C[C@H]1CC[C@@H](C(=O)[O-])S1(=O)=O 33708252 572031312 /nfs/dbraw/zinc/03/13/12/572031312.db2.gz BNPHCCXSBHYNFP-WHFBIAKZSA-N -1 0 178.209 0.037 10 0 ACAERM C[C@H]1CC[C@H](C(=O)[O-])S1(=O)=O 33708249 572032202 /nfs/dbraw/zinc/03/22/02/572032202.db2.gz BNPHCCXSBHYNFP-CRCLSJGQSA-N -1 0 178.209 0.037 10 0 ACAERM C[C@H](NC(=O)/C=C/C(=O)[O-])C1CC1 35733494 572031534 /nfs/dbraw/zinc/03/15/34/572031534.db2.gz CSGNWBPHOPJFSI-OVCGOVNKSA-N -1 0 183.207 0.542 10 0 ACAERM COC[S@](=O)CCCC(=O)[O-] 526871136 572031549 /nfs/dbraw/zinc/03/15/49/572031549.db2.gz CGFADMLJFPFMEQ-LLVKDONJSA-N -1 0 180.225 0.204 10 0 ACAERM CC(=O)CC[S@](=O)[C@H](C)C(=O)[O-] 526848877 572031627 /nfs/dbraw/zinc/03/16/27/572031627.db2.gz QVRVVLGBYUNNAK-INWYIAFRSA-N -1 0 192.236 0.187 10 0 ACAERM CCS([O-])=C(C(C)=O)C(C)=O 526870131 572031884 /nfs/dbraw/zinc/03/18/84/572031884.db2.gz AIDYCQZAQPAIAZ-NSHDSACASA-N -1 0 176.237 0.302 10 0 ACAERM CCCS(=O)(=O)[C@@H](C)CC(=O)[O-] 35747386 572031896 /nfs/dbraw/zinc/03/18/96/572031896.db2.gz IAPZXDZTZSTRAR-LURJTMIESA-N -1 0 194.252 0.674 10 0 ACAERM Cc1c[nH]nc1-c1noc(C(=O)[O-])n1 75624046 572031959 /nfs/dbraw/zinc/03/19/59/572031959.db2.gz OYZOFMPXMRCNQZ-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM CC(=O)CC[S@@](=O)[C@H](C)C(=O)[O-] 526848881 572032003 /nfs/dbraw/zinc/03/20/03/572032003.db2.gz QVRVVLGBYUNNAK-SREIQFSDSA-N -1 0 192.236 0.187 10 0 ACAERM C[C@H](SO)C(=O)[O-] 526846372 572032029 /nfs/dbraw/zinc/03/20/29/572032029.db2.gz BWXIHVQHNQLJQV-REOHCLBHSA-N -1 0 121.137 0.538 10 0 ACAERM CC(=O)C(C(C)=O)=S([O-])C(C)C 526869560 572032172 /nfs/dbraw/zinc/03/21/72/572032172.db2.gz PHZXTAXAWFJRMM-LBPRGKRZSA-N -1 0 190.264 0.690 10 0 ACAERM CC(=O)[C@H](C)[S@](=O)[C@@H](C)C(=O)[O-] 526848497 572032247 /nfs/dbraw/zinc/03/22/47/572032247.db2.gz MVEWZKAONWRJEX-WPOIXZHQSA-N -1 0 192.236 0.186 10 0 ACAERM C[C@@H](SO)C(=O)[O-] 526846381 572032271 /nfs/dbraw/zinc/03/22/71/572032271.db2.gz BWXIHVQHNQLJQV-UWTATZPHSA-N -1 0 121.137 0.538 10 0 ACAERM C[C@@H](NNCc1ccccc1)C(=O)[O-] 207169009 572032280 /nfs/dbraw/zinc/03/22/80/572032280.db2.gz USQSJFPSIGZNLE-MRVPVSSYSA-N -1 0 194.234 0.754 10 0 ACAERM COC[S@@](=O)CCCC(=O)[O-] 526871147 572032326 /nfs/dbraw/zinc/03/23/26/572032326.db2.gz CGFADMLJFPFMEQ-NSHDSACASA-N -1 0 180.225 0.204 10 0 ACAERM CC(=O)C(C(C)=O)=S([O-])C(C)C 526869559 572032341 /nfs/dbraw/zinc/03/23/41/572032341.db2.gz PHZXTAXAWFJRMM-GFCCVEGCSA-N -1 0 190.264 0.690 10 0 ACAERM CC(=O)[C@H](C)[S@](=O)[C@H](C)C(=O)[O-] 526848496 572032360 /nfs/dbraw/zinc/03/23/60/572032360.db2.gz MVEWZKAONWRJEX-MQNJHXBQSA-N -1 0 192.236 0.186 10 0 ACAERM O=C([O-])CSO 526844929 572032381 /nfs/dbraw/zinc/03/23/81/572032381.db2.gz ANQOTVGLYLNDDW-UHFFFAOYSA-N -1 0 107.110 0.150 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])S1(=O)=O 33708251 572032614 /nfs/dbraw/zinc/03/26/14/572032614.db2.gz BNPHCCXSBHYNFP-UHNVWZDZSA-N -1 0 178.209 0.037 10 0 ACAERM CC(C)CCNC(=O)/C=C/C(=O)[O-] 35721390 572032915 /nfs/dbraw/zinc/03/29/15/572032915.db2.gz TZPHNYNBMNJYEE-ONEGZZNKSA-N -1 0 185.223 0.790 10 0 ACAERM CCC[C@@H](C)NC(=O)/C=C/C(=O)[O-] 35721265 572033123 /nfs/dbraw/zinc/03/31/23/572033123.db2.gz GSQKEJNIIHNQRN-WEWAHIQMSA-N -1 0 185.223 0.932 10 0 ACAERM CC[C@H](C(=O)[O-])c1cnnn1CC 300899500 572033322 /nfs/dbraw/zinc/03/33/22/572033322.db2.gz QRJHSKPCIPUMTB-LURJTMIESA-N -1 0 183.211 0.876 10 0 ACAERM CC(C)[C@](C)(CC(N)=O)C(=O)[O-] 35721660 572033788 /nfs/dbraw/zinc/03/37/88/572033788.db2.gz NITAZTVQUCLUPA-QMMMGPOBSA-N -1 0 173.212 0.609 10 0 ACAERM CC(C)[C@H](O)CO[C@@H](C)C(=O)[O-] 300898005 572033802 /nfs/dbraw/zinc/03/38/02/572033802.db2.gz PRPBJMBTLVUFAD-NKWVEPMBSA-N -1 0 176.212 0.493 10 0 ACAERM CCCOCc1nc(O)cc(=O)[nH]1 82473667 572033824 /nfs/dbraw/zinc/03/38/24/572033824.db2.gz RWZIKLWSYJYRKN-UHFFFAOYSA-N -1 0 184.195 0.402 10 0 ACAERM CC(C)[C@@](C)(CC(N)=O)C(=O)[O-] 35721659 572033873 /nfs/dbraw/zinc/03/38/73/572033873.db2.gz NITAZTVQUCLUPA-MRVPVSSYSA-N -1 0 173.212 0.609 10 0 ACAERM CC(C)[C@H](O)CO[C@H](C)C(=O)[O-] 300898007 572033938 /nfs/dbraw/zinc/03/39/38/572033938.db2.gz PRPBJMBTLVUFAD-RNFRBKRXSA-N -1 0 176.212 0.493 10 0 ACAERM CCC[C@H](C)NC(=O)/C=C/C(=O)[O-] 35721266 572034016 /nfs/dbraw/zinc/03/40/16/572034016.db2.gz GSQKEJNIIHNQRN-XPPMVYLVSA-N -1 0 185.223 0.932 10 0 ACAERM CC(C)[C@@H](O)CO[C@@H](C)C(=O)[O-] 300898004 572034109 /nfs/dbraw/zinc/03/41/09/572034109.db2.gz PRPBJMBTLVUFAD-BQBZGAKWSA-N -1 0 176.212 0.493 10 0 ACAERM CCC(CC)(CC(N)=O)C(=O)[O-] 35721661 572034138 /nfs/dbraw/zinc/03/41/38/572034138.db2.gz LSZKSQQAONMYHZ-UHFFFAOYSA-N -1 0 173.212 0.753 10 0 ACAERM CCC(CC)NC(=O)/C=C/C(=O)[O-] 35721137 572034214 /nfs/dbraw/zinc/03/42/14/572034214.db2.gz BNCBGBRSIWBRLS-AATRIKPKSA-N -1 0 185.223 0.932 10 0 ACAERM S=C1[N-]CCNC(=S)S1 33753850 572034361 /nfs/dbraw/zinc/03/43/61/572034361.db2.gz HHBOUFYYHJJTNU-UHFFFAOYSA-N -1 0 178.307 0.482 10 0 ACAERM CC(C)[C@@H](O)CO[C@H](C)C(=O)[O-] 300898008 572034451 /nfs/dbraw/zinc/03/44/51/572034451.db2.gz PRPBJMBTLVUFAD-RQJHMYQMSA-N -1 0 176.212 0.493 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cnnn1CC 300899503 572034772 /nfs/dbraw/zinc/03/47/72/572034772.db2.gz QRJHSKPCIPUMTB-ZCFIWIBFSA-N -1 0 183.211 0.876 10 0 ACAERM CC(=O)N[C@@H](CC(=O)[O-])c1ccoc1 82502716 572035294 /nfs/dbraw/zinc/03/52/94/572035294.db2.gz DMEXSELEOCHZQH-QMMMGPOBSA-N -1 0 197.190 0.932 10 0 ACAERM CNC(=O)C[C@](C)(C(=O)[O-])C(C)C 35721143 572035381 /nfs/dbraw/zinc/03/53/81/572035381.db2.gz SPSNDICLPSYTQN-VIFPVBQESA-N -1 0 187.239 0.869 10 0 ACAERM CC(=O)N[C@H](CC(=O)[O-])c1ccoc1 82502708 572035392 /nfs/dbraw/zinc/03/53/92/572035392.db2.gz DMEXSELEOCHZQH-MRVPVSSYSA-N -1 0 197.190 0.932 10 0 ACAERM CCCc1c(O)nc(COC)[nH]c1=O 82473839 572035511 /nfs/dbraw/zinc/03/55/11/572035511.db2.gz ROVGCIHPMFXGMF-UHFFFAOYSA-N -1 0 198.222 0.574 10 0 ACAERM Cc1ccc(CN(C)C(=O)C(=O)[O-])o1 35700373 572035643 /nfs/dbraw/zinc/03/56/43/572035643.db2.gz MQZXQTHEDNKJPV-UHFFFAOYSA-N -1 0 197.190 0.631 10 0 ACAERM CCOc1nc(OCC)[n-]c(=O)n1 114275584 572035748 /nfs/dbraw/zinc/03/57/48/572035748.db2.gz UYOPTJREJWOZDO-UHFFFAOYSA-N -1 0 185.183 0.375 10 0 ACAERM CCCOCc1nc(O)c(C)c(=O)[nH]1 82473790 572035976 /nfs/dbraw/zinc/03/59/76/572035976.db2.gz VGZKEMUXMZGTMF-UHFFFAOYSA-N -1 0 198.222 0.711 10 0 ACAERM CCCS(=O)(=O)C[C@@H](C)C(=O)[O-] 35757321 572036802 /nfs/dbraw/zinc/03/68/02/572036802.db2.gz WESCVYLETSHZRA-ZCFIWIBFSA-N -1 0 194.252 0.532 10 0 ACAERM COC(=O)c1c(C)noc1C(=O)[O-] 33836264 572036934 /nfs/dbraw/zinc/03/69/34/572036934.db2.gz ZJUBWBUSRLCUKY-UHFFFAOYSA-N -1 0 185.135 0.468 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])C[C@H]1O 33822598 572036957 /nfs/dbraw/zinc/03/69/57/572036957.db2.gz LBXGBQDKZKMWJO-NGJCXOISSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H](CNCC(F)(F)F)C(=O)[O-] 35758282 572036984 /nfs/dbraw/zinc/03/69/84/572036984.db2.gz UQXGGYZWQBKSRB-SCSAIBSYSA-N -1 0 185.145 0.859 10 0 ACAERM C[C@@H](O)/C=C/[C@@H](C)C(=O)[O-] 33839866 572037105 /nfs/dbraw/zinc/03/71/05/572037105.db2.gz SQUOZVNDNZXWDR-BYVKAKODSA-N -1 0 144.170 0.644 10 0 ACAERM C[C@H](O)/C=C/[C@@H](C)C(=O)[O-] 33839868 572037169 /nfs/dbraw/zinc/03/71/69/572037169.db2.gz SQUOZVNDNZXWDR-ZRKSVAJOSA-N -1 0 144.170 0.644 10 0 ACAERM C[C@@H](/C=C/[C@@H](C)O)C(=O)[O-] 33839865 572037440 /nfs/dbraw/zinc/03/74/40/572037440.db2.gz SQUOZVNDNZXWDR-NBZFHMRBSA-N -1 0 144.170 0.644 10 0 ACAERM C[C@H](O)/C=C/[C@H](C)C(=O)[O-] 33839867 572037444 /nfs/dbraw/zinc/03/74/44/572037444.db2.gz SQUOZVNDNZXWDR-WFYOFFIASA-N -1 0 144.170 0.644 10 0 ACAERM Nc1ccc(-c2n[n-]c(=O)o2)c(O)c1 33839054 572037479 /nfs/dbraw/zinc/03/74/79/572037479.db2.gz WQJPRBWJPRENOJ-UHFFFAOYSA-N -1 0 193.162 0.318 10 0 ACAERM C[C@@H](CNCC(F)(F)F)C(=O)[O-] 35758280 572037751 /nfs/dbraw/zinc/03/77/51/572037751.db2.gz UQXGGYZWQBKSRB-BYPYZUCNSA-N -1 0 185.145 0.859 10 0 ACAERM CC(C)C(=O)C=C(O)C(=O)[O-] 33815197 572037817 /nfs/dbraw/zinc/03/78/17/572037817.db2.gz DDVNLDWIMXVLQP-UHFFFAOYSA-N -1 0 158.153 0.255 10 0 ACAERM C[C@H](C(=O)NCC1CC1)[C@@H](C)C(=O)[O-] 235589510 572038006 /nfs/dbraw/zinc/03/80/06/572038006.db2.gz LYSAPAUSMRVROB-NKWVEPMBSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H](CSc1nc[nH]n1)C(=O)[O-] 35756542 572038084 /nfs/dbraw/zinc/03/80/84/572038084.db2.gz UZFGQZFJGZSDFU-SCSAIBSYSA-N -1 0 187.224 0.618 10 0 ACAERM CCCS(=O)(=O)C[C@H](C)C(=O)[O-] 35757322 572038487 /nfs/dbraw/zinc/03/84/87/572038487.db2.gz WESCVYLETSHZRA-LURJTMIESA-N -1 0 194.252 0.532 10 0 ACAERM S=c1[n-]nnn1CCc1ccco1 42592289 572038511 /nfs/dbraw/zinc/03/85/11/572038511.db2.gz NORGDCPBXBNBIO-UHFFFAOYSA-N -1 0 196.235 0.798 10 0 ACAERM CC(C)[C@@H](O[N+](=O)[O-])C(=O)[O-] 114286314 572038532 /nfs/dbraw/zinc/03/85/32/572038532.db2.gz CCKPHGGNTPAJHG-SCSAIBSYSA-N -1 0 163.129 0.304 10 0 ACAERM C[C@H](O)C/C=C/C(=O)[O-] 33842597 572038828 /nfs/dbraw/zinc/03/88/28/572038828.db2.gz XQOCAGXQSXUMHJ-FYTLMZHYSA-N -1 0 130.143 0.398 10 0 ACAERM O=C([O-])C[C@H]1CCC2=C1[C@@H](O)OC2 15253234 572039164 /nfs/dbraw/zinc/03/91/64/572039164.db2.gz KWBASGHXHPTPGU-ANLVUFKYSA-N -1 0 184.191 0.516 10 0 endogenous,in-man ACAERM C[C@@H](/C=C1/CC[C@H]1O)C(=O)[O-] 33843153 572039757 /nfs/dbraw/zinc/03/97/57/572039757.db2.gz OQEYAWOJIQEKQN-ZKLKHFGNSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])C[C@@H]1CCC2=C1[C@@H](O)OC2 15253239 572040284 /nfs/dbraw/zinc/04/02/84/572040284.db2.gz KWBASGHXHPTPGU-CDUCUWFYSA-N -1 0 184.191 0.516 10 0 endogenous,in-man ACAERM C[C@@H](/C=C1/CC[C@@H]1O)C(=O)[O-] 33843151 572040291 /nfs/dbraw/zinc/04/02/91/572040291.db2.gz OQEYAWOJIQEKQN-MBZKLQCLSA-N -1 0 156.181 0.788 10 0 ACAERM Cc1ccc(=NOCC(=O)[O-])[nH]n1 687777352 572040003 /nfs/dbraw/zinc/04/00/03/572040003.db2.gz GRQFBQWIORPUSQ-UHFFFAOYSA-N -1 0 183.167 0.213 10 0 ACAERM CC(C)(C)[C@@H](O[N+](=O)[O-])C(=O)[O-] 114286036 572040094 /nfs/dbraw/zinc/04/00/94/572040094.db2.gz JLPVCGDVJZHIJE-BYPYZUCNSA-N -1 0 177.156 0.694 10 0 ACAERM CC(C)[C@H](O[N+](=O)[O-])C(=O)[O-] 114286312 572040300 /nfs/dbraw/zinc/04/03/00/572040300.db2.gz CCKPHGGNTPAJHG-BYPYZUCNSA-N -1 0 163.129 0.304 10 0 ACAERM C[C@H](/C=C1/CC[C@H]1O)C(=O)[O-] 33843154 572040487 /nfs/dbraw/zinc/04/04/87/572040487.db2.gz OQEYAWOJIQEKQN-NRMOTYEGSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H](c2ccccn2)NN1 206452930 572040662 /nfs/dbraw/zinc/04/06/62/572040662.db2.gz MSVJWRHTRURHHA-YUMQZZPRSA-N -1 0 193.206 0.074 10 0 ACAERM CCc1cc(C(=O)[O-])oc(=O)c1 15205408 572040788 /nfs/dbraw/zinc/04/07/88/572040788.db2.gz MLQUXOCAFOIUKM-UHFFFAOYSA-N -1 0 168.148 0.900 10 0 ACAERM C[C@H](/C=C1/CC[C@@H]1O)C(=O)[O-] 33843152 572040932 /nfs/dbraw/zinc/04/09/32/572040932.db2.gz OQEYAWOJIQEKQN-PILOXKEJSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])C[C@@H]1CCC2=C1[C@H](O)OC2 15253236 572041409 /nfs/dbraw/zinc/04/14/09/572041409.db2.gz KWBASGHXHPTPGU-SSDLBLMSSA-N -1 0 184.191 0.516 10 0 endogenous,in-man ACAERM CCCN(C=O)C(C)(C)C(=O)[O-] 82526710 572041252 /nfs/dbraw/zinc/04/12/52/572041252.db2.gz WPUFADUFKGYEAH-UHFFFAOYSA-N -1 0 173.212 0.718 10 0 ACAERM CC(C)C[C@](C)(C(=O)[O-])N(C)C=O 82526409 572041270 /nfs/dbraw/zinc/04/12/70/572041270.db2.gz HEMSMGGPMLXXDA-SECBINFHSA-N -1 0 187.239 0.964 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])c1ccsc1 82526532 572041282 /nfs/dbraw/zinc/04/12/82/572041282.db2.gz UCEXQEIKWVHQME-ZETCQYMHSA-N -1 0 199.231 0.962 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C=O)C(C)C 82526087 572041321 /nfs/dbraw/zinc/04/13/21/572041321.db2.gz QFCPMYKGJLTKAX-ZETCQYMHSA-N -1 0 173.212 0.716 10 0 ACAERM CC(=O)N(C1CC1)[C@H](C(=O)[O-])C1CC1 82525664 572041344 /nfs/dbraw/zinc/04/13/44/572041344.db2.gz IYYHOXICYKWXIM-VIFPVBQESA-N -1 0 197.234 0.861 10 0 ACAERM CCN(C=O)[C@@H](C(=O)[O-])C(C)(C)C 82526202 572041368 /nfs/dbraw/zinc/04/13/68/572041368.db2.gz LFBIXAODHGFIEG-ZETCQYMHSA-N -1 0 187.239 0.964 10 0 ACAERM COCC[C@](C)(NC(C)=O)C(=O)[O-] 82525622 572041609 /nfs/dbraw/zinc/04/16/09/572041609.db2.gz REIJBQNTNVDKSK-QMMMGPOBSA-N -1 0 189.211 0.002 10 0 ACAERM CCCC[C@@H](C(=O)[O-])N(C)C=O 82526400 572041529 /nfs/dbraw/zinc/04/15/29/572041529.db2.gz JDTBIJUBJMPSIY-ZETCQYMHSA-N -1 0 173.212 0.718 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])C(C)(C)C 82526402 572041578 /nfs/dbraw/zinc/04/15/78/572041578.db2.gz NRLMTUOSRYXRDU-ZCFIWIBFSA-N -1 0 173.212 0.574 10 0 ACAERM CC[C@H](C(=O)[O-])N(C=O)C(C)C 82526088 572041773 /nfs/dbraw/zinc/04/17/73/572041773.db2.gz QFCPMYKGJLTKAX-SSDOTTSWSA-N -1 0 173.212 0.716 10 0 ACAERM CCCC[C@H](C(=O)[O-])N(C)C=O 82526401 572041749 /nfs/dbraw/zinc/04/17/49/572041749.db2.gz JDTBIJUBJMPSIY-SSDOTTSWSA-N -1 0 173.212 0.718 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C=O)C1CC1 82526745 572041720 /nfs/dbraw/zinc/04/17/20/572041720.db2.gz JGJFMFWVDZIYNM-ZETCQYMHSA-N -1 0 171.196 0.470 10 0 ACAERM CSCC[C@H](C(=O)[O-])N(C)C=O 82526463 572041741 /nfs/dbraw/zinc/04/17/41/572041741.db2.gz WWGTYMHANRMMSE-ZCFIWIBFSA-N -1 0 191.252 0.281 10 0 ACAERM CCCCC[C@H](NC=O)C(=O)[O-] 82527051 572041756 /nfs/dbraw/zinc/04/17/56/572041756.db2.gz KWJUNDLTYFAYIU-ZETCQYMHSA-N -1 0 173.212 0.766 10 0 ACAERM CSCC[C@@H](C(=O)[O-])N(C)C=O 82526462 572041781 /nfs/dbraw/zinc/04/17/81/572041781.db2.gz WWGTYMHANRMMSE-LURJTMIESA-N -1 0 191.252 0.281 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N(C=O)C(C)C 82526078 572041786 /nfs/dbraw/zinc/04/17/86/572041786.db2.gz USXPLTDARAFYRJ-QMMMGPOBSA-N -1 0 187.239 0.962 10 0 ACAERM CCN(C=O)[C@@](C)(C(=O)[O-])C1CC1 82526185 572041790 /nfs/dbraw/zinc/04/17/90/572041790.db2.gz CNFMRPPBZLZPFC-SECBINFHSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@H](C)[C@@H](C(=O)[O-])N(C=O)CC 82526267 572041794 /nfs/dbraw/zinc/04/17/94/572041794.db2.gz WYGGIHKQCDUWLB-YUMQZZPRSA-N -1 0 187.239 0.964 10 0 ACAERM CCCN(C=O)C1(C(=O)[O-])CCC1 82526711 572041959 /nfs/dbraw/zinc/04/19/59/572041959.db2.gz PYPLAXHALGZIEK-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM CC(C)N(C=O)C1(C(=O)[O-])CCC1 82526165 572041964 /nfs/dbraw/zinc/04/19/64/572041964.db2.gz QHUUVBQOOMSUTB-UHFFFAOYSA-N -1 0 185.223 0.861 10 0 ACAERM CC[C@H](C)[C@@H](C(=O)[O-])N(C)C=O 82526507 572041985 /nfs/dbraw/zinc/04/19/85/572041985.db2.gz MKNZDUGWQNLLAJ-BQBZGAKWSA-N -1 0 173.212 0.574 10 0 ACAERM CCN(C(C)=O)[C@@H](C(=O)[O-])C(C)C 82525908 572042001 /nfs/dbraw/zinc/04/20/01/572042001.db2.gz BZIFKMFHCHCQCN-MRVPVSSYSA-N -1 0 187.239 0.964 10 0 ACAERM CCC[C@](C)(C(=O)[O-])N(C)C=O 82526342 572042007 /nfs/dbraw/zinc/04/20/07/572042007.db2.gz NWQZKTONMXUHCD-MRVPVSSYSA-N -1 0 173.212 0.718 10 0 ACAERM CCCN(C=O)[C@H](C)C(=O)[O-] 82526687 572042015 /nfs/dbraw/zinc/04/20/15/572042015.db2.gz AOBOILHOLKWKHM-ZCFIWIBFSA-N -1 0 159.185 0.328 10 0 ACAERM CC(C)N(C=O)[C@@H](C(=O)[O-])C1CC1 82526122 572042081 /nfs/dbraw/zinc/04/20/81/572042081.db2.gz OAEWETNMFZDILF-MRVPVSSYSA-N -1 0 185.223 0.716 10 0 ACAERM CCC[C@H](C(=O)[O-])N(C=O)C1CC1 82526761 572042085 /nfs/dbraw/zinc/04/20/85/572042085.db2.gz GCLZFJOIHNRROD-MRVPVSSYSA-N -1 0 185.223 0.861 10 0 ACAERM CCC[C@@H](C(=O)[O-])N(C=O)CC 82526238 572042114 /nfs/dbraw/zinc/04/21/14/572042114.db2.gz CXGOIECCHWWEFL-ZETCQYMHSA-N -1 0 173.212 0.718 10 0 ACAERM CC[C@H](C(=O)[O-])N(C=O)CC 82526214 572042121 /nfs/dbraw/zinc/04/21/21/572042121.db2.gz BHUFBOVLUGTRDX-ZCFIWIBFSA-N -1 0 159.185 0.328 10 0 ACAERM CCN(C(C)=O)[C@@H](C(=O)[O-])C1CC1 82525951 572042160 /nfs/dbraw/zinc/04/21/60/572042160.db2.gz HPJDIWDBFXVPKH-MRVPVSSYSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@@H](C)[C@@H](C(=O)[O-])N(C=O)CC 82526266 572042184 /nfs/dbraw/zinc/04/21/84/572042184.db2.gz WYGGIHKQCDUWLB-SFYZADRCSA-N -1 0 187.239 0.964 10 0 ACAERM CCC[C@@H](C)[C@@H](C(=O)[O-])N(C)C=O 82526371 572042222 /nfs/dbraw/zinc/04/22/22/572042222.db2.gz PUXZYJKQRYGLKM-SFYZADRCSA-N -1 0 187.239 0.964 10 0 ACAERM CCN(C=O)[C@@H](C(=O)[O-])C1CC1 82526271 572042232 /nfs/dbraw/zinc/04/22/32/572042232.db2.gz ZQRJJZPLLQKEGS-SSDOTTSWSA-N -1 0 171.196 0.328 10 0 ACAERM CCC[C@@H](C)[C@H](NC=O)C(=O)[O-] 82526852 572042290 /nfs/dbraw/zinc/04/22/90/572042290.db2.gz VFLXVVCIDJFCKO-RQJHMYQMSA-N -1 0 173.212 0.622 10 0 ACAERM CC(C)N(C=O)[C@H](C(=O)[O-])C1CC1 82526121 572042292 /nfs/dbraw/zinc/04/22/92/572042292.db2.gz OAEWETNMFZDILF-QMMMGPOBSA-N -1 0 185.223 0.716 10 0 ACAERM CCCN(C=O)[C@H](C(=O)[O-])C(C)C 82526624 572042295 /nfs/dbraw/zinc/04/22/95/572042295.db2.gz FOWVDNOXWCOAEK-QMMMGPOBSA-N -1 0 187.239 0.964 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])[C@H]1CC=CCC1 82526567 572042399 /nfs/dbraw/zinc/04/23/99/572042399.db2.gz XKHJWLKMWXCUCJ-DTWKUNHWSA-N -1 0 197.234 0.884 10 0 ACAERM CCC(CC)[C@H](NC=O)C(=O)[O-] 82527081 572042404 /nfs/dbraw/zinc/04/24/04/572042404.db2.gz KRUXEXPFTDDOOF-ZETCQYMHSA-N -1 0 173.212 0.622 10 0 ACAERM C[C@@](C(=O)[O-])(C1CC1)N(C=O)C1CC1 82526725 572042423 /nfs/dbraw/zinc/04/24/23/572042423.db2.gz GOXQCSKEURFLMM-JTQLQIEISA-N -1 0 197.234 0.861 10 0 ACAERM CC[C@H](C(=O)[O-])N(CC)C(C)=O 82525917 572042426 /nfs/dbraw/zinc/04/24/26/572042426.db2.gz JPMYFYUOUKIJCL-SSDOTTSWSA-N -1 0 173.212 0.718 10 0 ACAERM CCN(C=O)[C@H](C(=O)[O-])C(C)C 82526200 572042441 /nfs/dbraw/zinc/04/24/41/572042441.db2.gz SITLQLGKQQIYNH-ZETCQYMHSA-N -1 0 173.212 0.574 10 0 ACAERM CCN(C=O)[C@](C)(C(=O)[O-])C1CC1 82526184 572042455 /nfs/dbraw/zinc/04/24/55/572042455.db2.gz CNFMRPPBZLZPFC-VIFPVBQESA-N -1 0 185.223 0.718 10 0 ACAERM CCC[C@@H](C)[C@@H](NC=O)C(=O)[O-] 82526854 572042460 /nfs/dbraw/zinc/04/24/60/572042460.db2.gz VFLXVVCIDJFCKO-RNFRBKRXSA-N -1 0 173.212 0.622 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])[C@@H]1CC=CCC1 82526568 572042465 /nfs/dbraw/zinc/04/24/65/572042465.db2.gz XKHJWLKMWXCUCJ-BDAKNGLRSA-N -1 0 197.234 0.884 10 0 ACAERM CCC(CC)[C@H](C(=O)[O-])N(C)C=O 82526577 572042775 /nfs/dbraw/zinc/04/27/75/572042775.db2.gz LQMWYWNQGLESNL-MRVPVSSYSA-N -1 0 187.239 0.964 10 0 ACAERM CCC[C@H](C(=O)[O-])N(C)C=O 82526460 572042494 /nfs/dbraw/zinc/04/24/94/572042494.db2.gz MWILZMLMIFGRIM-ZCFIWIBFSA-N -1 0 159.185 0.328 10 0 ACAERM CCC(CC)[C@@H](NC=O)C(=O)[O-] 82527082 572042502 /nfs/dbraw/zinc/04/25/02/572042502.db2.gz KRUXEXPFTDDOOF-SSDOTTSWSA-N -1 0 173.212 0.622 10 0 ACAERM CCN(C=O)[C@@H](CC(C)C)C(=O)[O-] 82526258 572042511 /nfs/dbraw/zinc/04/25/11/572042511.db2.gz VZFCQDNXVBZMCT-QMMMGPOBSA-N -1 0 187.239 0.964 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])c1cccnc1 82526389 572042533 /nfs/dbraw/zinc/04/25/33/572042533.db2.gz CDLKDSNQIWMSKK-QMMMGPOBSA-N -1 0 194.190 0.296 10 0 ACAERM CCN(C=O)[C@](C)(CC)C(=O)[O-] 82526224 572042546 /nfs/dbraw/zinc/04/25/46/572042546.db2.gz UBYRPHCDQXOCDR-MRVPVSSYSA-N -1 0 173.212 0.718 10 0 ACAERM O=C([O-])C(=O)NC[C@H]1C[C@H]2CC[C@@H]1C2 82528104 572042550 /nfs/dbraw/zinc/04/25/50/572042550.db2.gz LGYISTZOGFNKFN-XLPZGREQSA-N -1 0 197.234 0.623 10 0 ACAERM CCC[C@H](C)[C@H](C(=O)[O-])N(C)C=O 82526374 572042791 /nfs/dbraw/zinc/04/27/91/572042791.db2.gz PUXZYJKQRYGLKM-JGVFFNPUSA-N -1 0 187.239 0.964 10 0 ACAERM CCCOCCOCC(=O)[O-] 82528146 572042587 /nfs/dbraw/zinc/04/25/87/572042587.db2.gz ZHBMRWPFBZGOII-UHFFFAOYSA-N -1 0 162.185 0.514 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])[C@@H]1CC=CCC1 82526569 572042615 /nfs/dbraw/zinc/04/26/15/572042615.db2.gz XKHJWLKMWXCUCJ-RKDXNWHRSA-N -1 0 197.234 0.884 10 0 ACAERM CCC[C@H](C)[C@H](NC=O)C(=O)[O-] 82526853 572042800 /nfs/dbraw/zinc/04/28/00/572042800.db2.gz VFLXVVCIDJFCKO-BQBZGAKWSA-N -1 0 173.212 0.622 10 0 ACAERM CCN(C(C)=O)C1(C(=O)[O-])CCC1 82525993 572042644 /nfs/dbraw/zinc/04/26/44/572042644.db2.gz OQKPMBXYSPRDTK-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM CCCN(C=O)[C@@H](CC)C(=O)[O-] 82526633 572042663 /nfs/dbraw/zinc/04/26/63/572042663.db2.gz KXXIFBBCRYJNOB-ZETCQYMHSA-N -1 0 173.212 0.718 10 0 ACAERM CC(=O)N(C1CC1)[C@@H](C(=O)[O-])C1CC1 82525665 572042678 /nfs/dbraw/zinc/04/26/78/572042678.db2.gz IYYHOXICYKWXIM-SECBINFHSA-N -1 0 197.234 0.861 10 0 ACAERM CCC[C@H](C(=O)[O-])N(C=O)CC 82526239 572042708 /nfs/dbraw/zinc/04/27/08/572042708.db2.gz CXGOIECCHWWEFL-SSDOTTSWSA-N -1 0 173.212 0.718 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])c1cccnc1 82526390 572042724 /nfs/dbraw/zinc/04/27/24/572042724.db2.gz CDLKDSNQIWMSKK-MRVPVSSYSA-N -1 0 194.190 0.296 10 0 ACAERM CC[C@@H](C(=O)[O-])N(CC)C(C)=O 82525916 572042777 /nfs/dbraw/zinc/04/27/77/572042777.db2.gz JPMYFYUOUKIJCL-ZETCQYMHSA-N -1 0 173.212 0.718 10 0 ACAERM CCN(C(C)=O)[C@H](C(=O)[O-])C1CC1 82525950 572042759 /nfs/dbraw/zinc/04/27/59/572042759.db2.gz HPJDIWDBFXVPKH-QMMMGPOBSA-N -1 0 185.223 0.718 10 0 ACAERM CSC1(CNC(=O)C(=O)[O-])CC1 235054187 572042760 /nfs/dbraw/zinc/04/27/60/572042760.db2.gz FGHCAOPBUYNJPP-UHFFFAOYSA-N -1 0 189.236 0.083 10 0 ACAERM CCCOCCO[C@@H](C)C(=O)[O-] 82528149 572042781 /nfs/dbraw/zinc/04/27/81/572042781.db2.gz NLUUOFKWCQRADJ-ZETCQYMHSA-N -1 0 176.212 0.903 10 0 ACAERM C[C@H](C(=O)[O-])C1CN(C2COC2)C1 687777171 572043107 /nfs/dbraw/zinc/04/31/07/572043107.db2.gz YERZJZOREGMTNA-LURJTMIESA-N -1 0 185.223 0.038 10 0 ACAERM CC[C@H](C)[C@H](C(=O)[O-])N(C)C=O 82526509 572042935 /nfs/dbraw/zinc/04/29/35/572042935.db2.gz MKNZDUGWQNLLAJ-NKWVEPMBSA-N -1 0 173.212 0.574 10 0 ACAERM O=CN(C1CC1)C1(C(=O)[O-])CCC1 82526813 572042938 /nfs/dbraw/zinc/04/29/38/572042938.db2.gz LYVAHLKWMSECFG-UHFFFAOYSA-N -1 0 183.207 0.615 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C=O)CC 82526213 572042944 /nfs/dbraw/zinc/04/29/44/572042944.db2.gz BHUFBOVLUGTRDX-LURJTMIESA-N -1 0 159.185 0.328 10 0 ACAERM C[C@@H](C(=O)[O-])C1CN(C2COC2)C1 687777172 572042953 /nfs/dbraw/zinc/04/29/53/572042953.db2.gz YERZJZOREGMTNA-ZCFIWIBFSA-N -1 0 185.223 0.038 10 0 ACAERM CN(C=O)[C@H](CC(C)(C)C)C(=O)[O-] 82526515 572042978 /nfs/dbraw/zinc/04/29/78/572042978.db2.gz FZIDZWZLXDYAJE-SSDOTTSWSA-N -1 0 187.239 0.964 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])c1ccccc1 82526446 572043025 /nfs/dbraw/zinc/04/30/25/572043025.db2.gz BSQITQJHFUGXHP-SECBINFHSA-N -1 0 193.202 0.901 10 0 ACAERM CSCCn1cnc(C(=O)[O-])c1 235046437 572043624 /nfs/dbraw/zinc/04/36/24/572043624.db2.gz YDKULNDHQYYWCW-UHFFFAOYSA-N -1 0 186.236 0.944 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])c1cccs1 82526396 572043050 /nfs/dbraw/zinc/04/30/50/572043050.db2.gz HOOWBRASKNHTMA-ZETCQYMHSA-N -1 0 199.231 0.962 10 0 ACAERM CC[C@@](C)(C(=O)[O-])N(C=O)C1CC1 82526755 572043095 /nfs/dbraw/zinc/04/30/95/572043095.db2.gz JWGWEODQMCQNFC-VIFPVBQESA-N -1 0 185.223 0.861 10 0 ACAERM CCC(CC)[C@@H](C(=O)[O-])N(C)C=O 82526576 572043119 /nfs/dbraw/zinc/04/31/19/572043119.db2.gz LQMWYWNQGLESNL-QMMMGPOBSA-N -1 0 187.239 0.964 10 0 ACAERM CC(C)C[C@@](C)(C(=O)[O-])N(C)C=O 82526408 572043140 /nfs/dbraw/zinc/04/31/40/572043140.db2.gz HEMSMGGPMLXXDA-VIFPVBQESA-N -1 0 187.239 0.964 10 0 ACAERM CCN(C=O)[C@@](C)(CC)C(=O)[O-] 82526223 572043145 /nfs/dbraw/zinc/04/31/45/572043145.db2.gz UBYRPHCDQXOCDR-QMMMGPOBSA-N -1 0 173.212 0.718 10 0 ACAERM CCN(C=O)[C@H](C(=O)[O-])C1CC1 82526270 572043170 /nfs/dbraw/zinc/04/31/70/572043170.db2.gz ZQRJJZPLLQKEGS-ZETCQYMHSA-N -1 0 171.196 0.328 10 0 ACAERM CCCN(C=O)[C@@H](C(=O)[O-])C1CC1 82526668 572043191 /nfs/dbraw/zinc/04/31/91/572043191.db2.gz IWLFJVJEEKANLO-MRVPVSSYSA-N -1 0 185.223 0.718 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])c1ccccc1 82526445 572043200 /nfs/dbraw/zinc/04/32/00/572043200.db2.gz BSQITQJHFUGXHP-VIFPVBQESA-N -1 0 193.202 0.901 10 0 ACAERM CCN(C=O)[C@@H](C(=O)[O-])C(C)C 82526201 572043222 /nfs/dbraw/zinc/04/32/22/572043222.db2.gz SITLQLGKQQIYNH-SSDOTTSWSA-N -1 0 173.212 0.574 10 0 ACAERM CC(C)N(C=O)C(C)(C)C(=O)[O-] 82526164 572043239 /nfs/dbraw/zinc/04/32/39/572043239.db2.gz LJXPLSGEPCKICI-UHFFFAOYSA-N -1 0 173.212 0.716 10 0 ACAERM CCN(C=O)[C@](C)(C(=O)[O-])C(C)C 82526192 572043248 /nfs/dbraw/zinc/04/32/48/572043248.db2.gz ZRVIOSPKVPEQAN-VIFPVBQESA-N -1 0 187.239 0.964 10 0 ACAERM C[C@H](Cn1ccccc1=N)C(=O)[O-] 334138499 572043289 /nfs/dbraw/zinc/04/32/89/572043289.db2.gz JFVPHOIGYNKXGK-SSDOTTSWSA-N -1 0 180.207 0.688 10 0 ACAERM CCC[C@@H](C(=O)[O-])N(C=O)C1CC1 82526760 572043290 /nfs/dbraw/zinc/04/32/90/572043290.db2.gz GCLZFJOIHNRROD-QMMMGPOBSA-N -1 0 185.223 0.861 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])C1CCCC1 82526570 572043297 /nfs/dbraw/zinc/04/32/97/572043297.db2.gz FLUQHEKEFXTIOM-QMMMGPOBSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@H](C)[C@H](C(=O)[O-])N(C=O)CC 82526269 572043303 /nfs/dbraw/zinc/04/33/03/572043303.db2.gz WYGGIHKQCDUWLB-JGVFFNPUSA-N -1 0 187.239 0.964 10 0 ACAERM C[C@](C(=O)[O-])(C1CC1)N(C=O)C1CC1 82526724 572043306 /nfs/dbraw/zinc/04/33/06/572043306.db2.gz GOXQCSKEURFLMM-SNVBAGLBSA-N -1 0 197.234 0.861 10 0 ACAERM CCCN(C=O)[C@H](CC)C(=O)[O-] 82526634 572043308 /nfs/dbraw/zinc/04/33/08/572043308.db2.gz KXXIFBBCRYJNOB-SSDOTTSWSA-N -1 0 173.212 0.718 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])C1CCCC1 82526571 572043309 /nfs/dbraw/zinc/04/33/09/572043309.db2.gz FLUQHEKEFXTIOM-MRVPVSSYSA-N -1 0 185.223 0.718 10 0 ACAERM CCCCC[C@@H](NC=O)C(=O)[O-] 82527052 572043312 /nfs/dbraw/zinc/04/33/12/572043312.db2.gz KWJUNDLTYFAYIU-SSDOTTSWSA-N -1 0 173.212 0.766 10 0 ACAERM CCN(C(C)=O)[C@H](C(=O)[O-])C(C)C 82525907 572043352 /nfs/dbraw/zinc/04/33/52/572043352.db2.gz BZIFKMFHCHCQCN-QMMMGPOBSA-N -1 0 187.239 0.964 10 0 ACAERM CC[C@@H](C)[C@@H](C(=O)[O-])N(C)C=O 82526506 572043356 /nfs/dbraw/zinc/04/33/56/572043356.db2.gz MKNZDUGWQNLLAJ-RQJHMYQMSA-N -1 0 173.212 0.574 10 0 ACAERM CCC(CC)(C(=O)[O-])N(C)C=O 82526351 572043373 /nfs/dbraw/zinc/04/33/73/572043373.db2.gz HRQNSALXHORVJQ-UHFFFAOYSA-N -1 0 173.212 0.718 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N(C=O)C(C)C 82526079 572043405 /nfs/dbraw/zinc/04/34/05/572043405.db2.gz USXPLTDARAFYRJ-MRVPVSSYSA-N -1 0 187.239 0.962 10 0 ACAERM CCCN(C=O)[C@@H](C)C(=O)[O-] 82526686 572043485 /nfs/dbraw/zinc/04/34/85/572043485.db2.gz AOBOILHOLKWKHM-LURJTMIESA-N -1 0 159.185 0.328 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N(C=O)C1CC1 82526736 572043511 /nfs/dbraw/zinc/04/35/11/572043511.db2.gz UJMXFENLNSOPBH-QMMMGPOBSA-N -1 0 185.223 0.716 10 0 ACAERM CCC[C@H](C)[C@@H](NC=O)C(=O)[O-] 82526855 572043539 /nfs/dbraw/zinc/04/35/39/572043539.db2.gz VFLXVVCIDJFCKO-NKWVEPMBSA-N -1 0 173.212 0.622 10 0 ACAERM CC(=O)N(C1CC1)C(C)(C)C(=O)[O-] 82525681 572043569 /nfs/dbraw/zinc/04/35/69/572043569.db2.gz ABUSUYOUIHQZQA-UHFFFAOYSA-N -1 0 185.223 0.861 10 0 ACAERM CCC[C@@H](C(=O)[O-])N(C)C=O 82526459 572043585 /nfs/dbraw/zinc/04/35/85/572043585.db2.gz MWILZMLMIFGRIM-LURJTMIESA-N -1 0 159.185 0.328 10 0 ACAERM CN(C)C=c1ccc(=CC(=O)[O-])[nH]1 334138485 572043811 /nfs/dbraw/zinc/04/38/11/572043811.db2.gz XVGONBUTBMZAFW-VURMDHGXSA-N -1 0 180.207 0.875 10 0 ACAERM COC[C@@H](C)Cn1cnc(C(=O)[O-])c1 300915982 572045040 /nfs/dbraw/zinc/04/50/40/572045040.db2.gz MJRFCMRMIULUST-ZETCQYMHSA-N -1 0 198.222 0.864 10 0 ACAERM CC1=C/C(=C\C(=O)[O-])OC1=O 33955451 572043997 /nfs/dbraw/zinc/04/39/97/572043997.db2.gz HXXINAAENBITMD-HWKANZROSA-N -1 0 154.121 0.458 10 0 in-vitro ACAERM O=CN[C@@H](C[C@H]1CC=CCC1)C(=O)[O-] 402174606 572044290 /nfs/dbraw/zinc/04/42/90/572044290.db2.gz CLGJETOOHUITFJ-IUCAKERBSA-N -1 0 197.234 0.932 10 0 ACAERM COC[C@H](C)Cn1cnc(C(=O)[O-])c1 300915980 572044559 /nfs/dbraw/zinc/04/45/59/572044559.db2.gz MJRFCMRMIULUST-SSDOTTSWSA-N -1 0 198.222 0.864 10 0 ACAERM CN(C)C=c1ccc(=CC(=O)[O-])[nH]1 334138484 572044726 /nfs/dbraw/zinc/04/47/26/572044726.db2.gz XVGONBUTBMZAFW-SOFGYWHQSA-N -1 0 180.207 0.875 10 0 ACAERM Cc1ccn(CCC(=O)[O-])c(=N)c1 334138363 572044866 /nfs/dbraw/zinc/04/48/66/572044866.db2.gz DODXSZOBYSPPRW-UHFFFAOYSA-N -1 0 180.207 0.751 10 0 ACAERM Cc1cc(SCC(=O)[O-])c(N)nn1 33940793 572046041 /nfs/dbraw/zinc/04/60/41/572046041.db2.gz KHBUBCCHKWJDGB-UHFFFAOYSA-N -1 0 199.235 0.544 10 0 ACAERM C[C@@H](CC(=O)[O-])O[C@@H]1CCOC1 235066821 572046504 /nfs/dbraw/zinc/04/65/04/572046504.db2.gz DCJDXRGKXVBXGL-NKWVEPMBSA-N -1 0 174.196 0.655 10 0 ACAERM [NH3+][C@@H](C(=O)[O-])C1(C(=O)[O-])CCCC1 33978561 572046581 /nfs/dbraw/zinc/04/65/81/572046581.db2.gz VFXFSRZDPBGGSR-YFKPBYRVSA-N -1 0 187.195 0.043 10 0 ACAERM O=C([O-])C(=O)CCCC1OCCO1 33978570 572046950 /nfs/dbraw/zinc/04/69/50/572046950.db2.gz XSVZRFJEIGUDES-UHFFFAOYSA-N -1 0 188.179 0.183 10 0 ACAERM O=c1[n-]cnn1-c1ccccc1 34016819 572047573 /nfs/dbraw/zinc/04/75/73/572047573.db2.gz FMCSQSRRTBWAFT-UHFFFAOYSA-N -1 0 161.164 0.561 10 0 ACAERM C[C@@H](CC(=O)[O-])O[C@H]1CCOC1 235067141 572047761 /nfs/dbraw/zinc/04/77/61/572047761.db2.gz DCJDXRGKXVBXGL-BQBZGAKWSA-N -1 0 174.196 0.655 10 0 ACAERM CNC(=O)c1ccc(O)c(C(C)=O)c1 34061214 572049179 /nfs/dbraw/zinc/04/91/79/572049179.db2.gz NQEJLYYBRYPTJK-UHFFFAOYSA-N -1 0 193.202 0.954 10 0 ACAERM C[C@@H](CC(=O)[O-])Oc1cnn(C)c1 235071332 572049448 /nfs/dbraw/zinc/04/94/48/572049448.db2.gz KOKAIEOAHYCWBL-LURJTMIESA-N -1 0 184.195 0.662 10 0 ACAERM CC[C@@H](CO)N[P@@](C)(=O)[O-] 34060649 572049560 /nfs/dbraw/zinc/04/95/60/572049560.db2.gz LVEZDNUAGAKSLN-YFKPBYRVSA-N -1 0 167.145 0.162 10 0 ACAERM O=P([O-])([O-])c1cccs1 15771054 572049985 /nfs/dbraw/zinc/04/99/85/572049985.db2.gz IFQMTQSXPWHEEG-UHFFFAOYSA-N -1 0 164.122 0.551 10 0 ACAERM CC1(C)O[C@@H]2C[C@@H](C(=O)[O-])O[C@@H]2O1 34061044 572050553 /nfs/dbraw/zinc/05/05/53/572050553.db2.gz YCBCOSFVWUHSQS-HBPOCXIASA-N -1 0 188.179 0.338 10 0 ACAERM C[C@@H](CCC(=O)[O-])NC(=O)C(F)F 235073483 572050748 /nfs/dbraw/zinc/05/07/48/572050748.db2.gz IRZGAVQBEGXNOE-BYPYZUCNSA-N -1 0 195.165 0.621 10 0 ACAERM O=C([O-])c1nc(Cl)nc(Cl)n1 34027509 572050885 /nfs/dbraw/zinc/05/08/85/572050885.db2.gz DYORXYGCTYIKOL-UHFFFAOYSA-N -1 0 193.977 0.877 10 0 ACAERM CSc1nnc(Cl)c(=O)[n-]1 34068579 572050981 /nfs/dbraw/zinc/05/09/81/572050981.db2.gz BRGQDXXIGSRESZ-UHFFFAOYSA-N -1 0 177.616 0.953 10 0 ACAERM O=C([O-])C[C@H]1CCCOC1=O 34060530 572051012 /nfs/dbraw/zinc/05/10/12/572051012.db2.gz QJEZUAFCRBFNPD-RXMQYKEDSA-N -1 0 158.153 0.414 10 0 ACAERM O=C([O-])C[C@@H]1CCCOC1=O 34060531 572051313 /nfs/dbraw/zinc/05/13/13/572051313.db2.gz QJEZUAFCRBFNPD-YFKPBYRVSA-N -1 0 158.153 0.414 10 0 ACAERM CC[C@H](CO)N[P@@](C)(=O)[O-] 34060650 572051421 /nfs/dbraw/zinc/05/14/21/572051421.db2.gz LVEZDNUAGAKSLN-RXMQYKEDSA-N -1 0 167.145 0.162 10 0 ACAERM CCC(=O)N1CCC(=O)C[C@H]1C(=O)[O-] 219741554 572051479 /nfs/dbraw/zinc/05/14/79/572051479.db2.gz FKPMILYAIZXEJO-ZETCQYMHSA-N -1 0 199.206 0.041 10 0 ACAERM O=C([O-])c1c[nH]c2ncnn2c1=S 34090055 572051931 /nfs/dbraw/zinc/05/19/31/572051931.db2.gz ZLAPNKAUGLHLSB-UHFFFAOYSA-N -1 0 196.191 0.111 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@@H]1CCCCC1=O 34077748 572052307 /nfs/dbraw/zinc/05/23/07/572052307.db2.gz FMYBMFYDCCGIIA-MUWHJKNJSA-N -1 0 186.207 0.581 10 0 ACAERM O=C([O-])C[C@@H]1CC[C@H]2CC(=O)N[C@@H]12 34084943 572052374 /nfs/dbraw/zinc/05/23/74/572052374.db2.gz OAGUUVUQUZGMKJ-ATVXKPNKSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H](CC(=O)[O-])Cc1cn(C)nn1 235080647 572052714 /nfs/dbraw/zinc/05/27/14/572052714.db2.gz AHIUCGDPFKWLCX-ZCFIWIBFSA-N -1 0 183.211 0.468 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@H]1CCCCC1=O 34077750 572052720 /nfs/dbraw/zinc/05/27/20/572052720.db2.gz FMYBMFYDCCGIIA-RCOVLWMOSA-N -1 0 186.207 0.581 10 0 ACAERM CCCc1nc2c(=O)[nH]cnc2[nH]1 34075924 572052842 /nfs/dbraw/zinc/05/28/42/572052842.db2.gz STNCJKFZQQKRQB-UHFFFAOYSA-N -1 0 178.195 0.599 10 0 ACAERM O=C([O-])c1cc(=S)n2nc[nH]c2n1 34090058 572052959 /nfs/dbraw/zinc/05/29/59/572052959.db2.gz RZQHBUSARZHLPH-UHFFFAOYSA-N -1 0 196.191 0.111 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@@H]1CCCCC1=O 34077747 572053209 /nfs/dbraw/zinc/05/32/09/572053209.db2.gz FMYBMFYDCCGIIA-HZGVNTEJSA-N -1 0 186.207 0.581 10 0 ACAERM C[C@H](O)c1nc(C(=O)[O-])cs1 34075832 572053808 /nfs/dbraw/zinc/05/38/08/572053808.db2.gz UPXGWDLZLXSLIK-VKHMYHEASA-N -1 0 173.193 0.895 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@H]1CCCCC1=O 34077749 572053833 /nfs/dbraw/zinc/05/38/33/572053833.db2.gz FMYBMFYDCCGIIA-IMTBSYHQSA-N -1 0 186.207 0.581 10 0 ACAERM C[C@H](CCO)CC(=O)[O-] 34101912 572054570 /nfs/dbraw/zinc/05/45/70/572054570.db2.gz MLYKGFBBFUYWHJ-RXMQYKEDSA-N -1 0 132.159 0.480 10 0 ACAERM CCO[C@@H]1CC(=O)C[C@H](C(=O)[O-])C1 206624015 572054780 /nfs/dbraw/zinc/05/47/80/572054780.db2.gz RIAZMBRKKLDEPN-XPUUQOCRSA-N -1 0 186.207 0.845 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2CC[C@H]1[C@H](O)C2 16124966 572054750 /nfs/dbraw/zinc/05/47/50/572054750.db2.gz BJTBIPDUJVASJY-FKSUSPILSA-N -1 0 170.208 0.868 10 0 ACAERM CC/C=C(/CC(=O)[O-])C(=O)OC 200350638 572054871 /nfs/dbraw/zinc/05/48/71/572054871.db2.gz CHUPMYPYPFYYRY-XQRVVYSFSA-N -1 0 172.180 0.971 10 0 ACAERM N#CC(F)(F)C(F)(F)C(=O)[O-] 34099482 572054936 /nfs/dbraw/zinc/05/49/36/572054936.db2.gz CFVCBZAWVIBPPX-UHFFFAOYSA-N -1 0 171.049 0.865 10 0 ACAERM C[C@@H](CCc1cn(C)nn1)C(=O)[O-] 235089107 572055805 /nfs/dbraw/zinc/05/58/05/572055805.db2.gz PQQBTDICKXEEAJ-LURJTMIESA-N -1 0 183.211 0.468 10 0 ACAERM CCO[C@H]1CC(=O)C[C@@H](C(=O)[O-])C1 206623890 572056064 /nfs/dbraw/zinc/05/60/64/572056064.db2.gz RIAZMBRKKLDEPN-HTRCEHHLSA-N -1 0 186.207 0.845 10 0 ACAERM O=Cc1cc(CO)cc(C(=O)[O-])c1 16051497 572056724 /nfs/dbraw/zinc/05/67/24/572056724.db2.gz KNATXUTYSRCJIP-UHFFFAOYSA-N -1 0 180.159 0.690 10 0 ACAERM CCCC[C@H](NN)C(=O)[O-] 34121905 572057298 /nfs/dbraw/zinc/05/72/98/572057298.db2.gz XHXRVPVNPLMWGI-YFKPBYRVSA-N -1 0 146.190 0.093 10 0 ACAERM CC[C@H](P)C(=O)[O-] 34123426 572057346 /nfs/dbraw/zinc/05/73/46/572057346.db2.gz IOEYQTIEZNROGM-VKHMYHEASA-N -1 0 120.088 0.725 10 0 ACAERM C[C@H](NOC(C)(C)C)C(=O)[O-] 34131808 572057779 /nfs/dbraw/zinc/05/77/79/572057779.db2.gz OVGJPFXCBHGLNH-YFKPBYRVSA-N -1 0 161.201 0.779 10 0 ACAERM NN1c2ccccc2C[C@@H]1C(=O)[O-] 34115671 572057913 /nfs/dbraw/zinc/05/79/13/572057913.db2.gz DCRCVIADEOOVBF-MRVPVSSYSA-N -1 0 178.191 0.376 10 0 ACAERM NN1c2ccccc2C[C@H]1C(=O)[O-] 34115672 572058167 /nfs/dbraw/zinc/05/81/67/572058167.db2.gz DCRCVIADEOOVBF-QMMMGPOBSA-N -1 0 178.191 0.376 10 0 ACAERM CC[C@@H](P)C(=O)[O-] 34123428 572058261 /nfs/dbraw/zinc/05/82/61/572058261.db2.gz IOEYQTIEZNROGM-GSVOUGTGSA-N -1 0 120.088 0.725 10 0 ACAERM O=C([O-])CCCCSCCO 36335893 572058313 /nfs/dbraw/zinc/05/83/13/572058313.db2.gz SKRNETDZNZLWQC-UHFFFAOYSA-N -1 0 178.253 0.967 10 0 ACAERM CC(C)[C@H](SCCO)C(=O)[O-] 36335885 572058814 /nfs/dbraw/zinc/05/88/14/572058814.db2.gz ZXADQZHTFWEXCK-LURJTMIESA-N -1 0 178.253 0.821 10 0 ACAERM CC(C)[C@@H](SCCO)C(=O)[O-] 36335886 572059189 /nfs/dbraw/zinc/05/91/89/572059189.db2.gz ZXADQZHTFWEXCK-ZCFIWIBFSA-N -1 0 178.253 0.821 10 0 ACAERM CC(C)C[NH2+]CP(=O)([O-])[O-] 34164211 572059351 /nfs/dbraw/zinc/05/93/51/572059351.db2.gz GPYLWKMYVPRKSH-UHFFFAOYSA-N -1 0 167.145 0.367 10 0 ACAERM C[P@@]1(=O)CC[C@H](C(=O)[O-])N1 196453798 572059647 /nfs/dbraw/zinc/05/96/47/572059647.db2.gz RQFVFPPONUMMMR-PHNJOPHVSA-N -1 0 163.113 0.341 10 0 ACAERM Cc1ccc(C(=O)[O-])c(N)c1N 34156120 572060416 /nfs/dbraw/zinc/06/04/16/572060416.db2.gz UDSMKEWYHBEOAJ-UHFFFAOYSA-N -1 0 166.180 0.858 10 0 ACAERM O=C([O-])CCC(=O)[C@H]1CCCOC1 82580757 572061061 /nfs/dbraw/zinc/06/10/61/572061061.db2.gz LRBSANDDRQPVHP-ZETCQYMHSA-N -1 0 186.207 0.847 10 0 ACAERM Cc1c(C(=O)[O-])c2n(c1C)CC(=O)N2 34160508 572060542 /nfs/dbraw/zinc/06/05/42/572060542.db2.gz VQSZKJSHVBFGOZ-UHFFFAOYSA-N -1 0 194.190 0.755 10 0 ACAERM O=C([O-])CCC(=O)[C@@H]1CCCOC1 82580758 572061450 /nfs/dbraw/zinc/06/14/50/572061450.db2.gz LRBSANDDRQPVHP-SSDOTTSWSA-N -1 0 186.207 0.847 10 0 ACAERM CC[C@@H](C)NC(=O)N(C)CC(=O)[O-] 36724216 572061589 /nfs/dbraw/zinc/06/15/89/572061589.db2.gz NFNBNFPDKHXLGA-ZCFIWIBFSA-N -1 0 188.227 0.511 10 0 ACAERM O=CNc1ncc(CC(=O)[O-])s1 34198788 572061981 /nfs/dbraw/zinc/06/19/81/572061981.db2.gz VAPBURACQFWGAA-UHFFFAOYSA-N -1 0 186.192 0.339 10 0 ACAERM CC(C)C[C@@H](ON)C(=O)[O-] 34194257 572062800 /nfs/dbraw/zinc/06/28/00/572062800.db2.gz FOLNEXIKZNWGRI-RXMQYKEDSA-N -1 0 147.174 0.376 10 0 ACAERM COC(=O)N1CC(C(=O)[O-])=C[C@@H](C)C1 34180409 572062841 /nfs/dbraw/zinc/06/28/41/572062841.db2.gz WSDIYJXGHFWGIY-ZCFIWIBFSA-N -1 0 199.206 0.716 10 0 ACAERM CC(C)C[C@H](ON)C(=O)[O-] 34194255 572063111 /nfs/dbraw/zinc/06/31/11/572063111.db2.gz FOLNEXIKZNWGRI-YFKPBYRVSA-N -1 0 147.174 0.376 10 0 ACAERM COC(=O)C(F)(F)CC(=O)[O-] 34192761 572063205 /nfs/dbraw/zinc/06/32/05/572063205.db2.gz ZTVIXFMGCKOHED-UHFFFAOYSA-N -1 0 168.095 0.269 10 0 ACAERM O=C([O-])Cc1n[nH]c2cccc(O)c12 250222349 572063226 /nfs/dbraw/zinc/06/32/26/572063226.db2.gz TYLMJPSHUIDHHA-UHFFFAOYSA-N -1 0 192.174 0.896 10 0 ACAERM C/C(=C\C(=O)[O-])CO[C@H]1CCOC1 82603939 572063443 /nfs/dbraw/zinc/06/34/43/572063443.db2.gz KJURGXXUWYBDDP-IPWDFOCMSA-N -1 0 186.207 0.823 10 0 ACAERM CC[C@H](C)NC(=O)N(C)CC(=O)[O-] 36724218 572063507 /nfs/dbraw/zinc/06/35/07/572063507.db2.gz NFNBNFPDKHXLGA-LURJTMIESA-N -1 0 188.227 0.511 10 0 ACAERM C[C@@H]1N[C@@H](c2ccccc2O)NC1=O 42803047 572063568 /nfs/dbraw/zinc/06/35/68/572063568.db2.gz NWIPHNNRWGMDNZ-IMTBSYHQSA-N -1 0 192.218 0.499 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1ccccc1=O 82604155 572064156 /nfs/dbraw/zinc/06/41/56/572064156.db2.gz HRTNRSSKUONUJI-SOFGYWHQSA-N -1 0 193.202 0.879 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1ccsc1=O 82604274 572063578 /nfs/dbraw/zinc/06/35/78/572063578.db2.gz IRUYLTVNLAYNHP-GQCTYLIASA-N -1 0 199.231 0.941 10 0 ACAERM C/C(=C\C(=O)[O-])CO[C@@H]1CCOC1 82603937 572063583 /nfs/dbraw/zinc/06/35/83/572063583.db2.gz KJURGXXUWYBDDP-RXLGXGPVSA-N -1 0 186.207 0.823 10 0 ACAERM CC(C)CNC(=O)N(C)CC(=O)[O-] 36724222 572063659 /nfs/dbraw/zinc/06/36/59/572063659.db2.gz LQIYPJMAOJMFQV-UHFFFAOYSA-N -1 0 188.227 0.368 10 0 ACAERM C[C@H]1N[C@H](c2ccccc2O)NC1=O 42803051 572063666 /nfs/dbraw/zinc/06/36/66/572063666.db2.gz NWIPHNNRWGMDNZ-MUWHJKNJSA-N -1 0 192.218 0.499 10 0 ACAERM O=C([O-])CCCCn1cnccc1=O 82598693 572064252 /nfs/dbraw/zinc/06/42/52/572064252.db2.gz DQYIIMPJVYPDJR-UHFFFAOYSA-N -1 0 196.206 0.498 10 0 ACAERM CC1(C)SCC(=O)N[C@@H]1C(=O)[O-] 34212990 572064265 /nfs/dbraw/zinc/06/42/65/572064265.db2.gz BWBSSMBCOJPCKE-RXMQYKEDSA-N -1 0 189.236 0.081 10 0 ACAERM O=S(=O)([O-])c1cc(O)cc(O)c1 34226877 572064411 /nfs/dbraw/zinc/06/44/11/572064411.db2.gz KYBQHRJTFDLLFL-UHFFFAOYSA-N -1 0 190.176 0.345 10 0 in-vitro ACAERM O=C([O-])c1cccnc1C1=NCCN1 34225390 572064498 /nfs/dbraw/zinc/06/44/98/572064498.db2.gz CGMJIXLCLAOYLR-UHFFFAOYSA-N -1 0 191.190 0.130 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1cnccc1=O 82604282 572064505 /nfs/dbraw/zinc/06/45/05/572064505.db2.gz IAVGLORLWLUBCP-QPJJXVBHSA-N -1 0 194.190 0.274 10 0 ACAERM C/C(=C/C(=O)[O-])CSCCO 82604028 572064526 /nfs/dbraw/zinc/06/45/26/572064526.db2.gz UDFRSIKRYALDAZ-XQRVVYSFSA-N -1 0 176.237 0.743 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1ncccc1=O 82604253 572064550 /nfs/dbraw/zinc/06/45/50/572064550.db2.gz CTGBYZPIQFYDPZ-FNORWQNLSA-N -1 0 194.190 0.274 10 0 ACAERM O=C([O-])c1cc(O)c(O)c(CO)c1 220683549 572064680 /nfs/dbraw/zinc/06/46/80/572064680.db2.gz KFNRADARVJSKES-UHFFFAOYSA-N -1 0 184.147 0.288 10 0 ACAERM CC1([C@@H](O)C(=O)[O-])CCC1 145702090 572064682 /nfs/dbraw/zinc/06/46/82/572064682.db2.gz XKZPLWUVHDERBS-YFKPBYRVSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H](C1CC1)N(C)C(=O)/C=C/C(=O)[O-] 36783332 572065672 /nfs/dbraw/zinc/06/56/72/572065672.db2.gz VQKJXIMMROVRAC-WEWAHIQMSA-N -1 0 197.234 0.884 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1cccn1 82604157 572065202 /nfs/dbraw/zinc/06/52/02/572065202.db2.gz UUNZVMDCUQLELX-FNORWQNLSA-N -1 0 166.180 0.914 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1ccc(=O)cc1 82604255 572065205 /nfs/dbraw/zinc/06/52/05/572065205.db2.gz QEYKDTDILHCPMJ-SOFGYWHQSA-N -1 0 193.202 0.879 10 0 ACAERM O=S(=O)([O-])Cc1ccc(O)cc1 34201731 572065313 /nfs/dbraw/zinc/06/53/13/572065313.db2.gz VRYLXDRQGIZWOU-UHFFFAOYSA-N -1 0 188.204 0.780 10 0 ACAERM O=CNCCc1cccc(C(=O)[O-])c1 82599492 572065321 /nfs/dbraw/zinc/06/53/21/572065321.db2.gz GRTFJVXWIXZYBI-UHFFFAOYSA-N -1 0 193.202 0.673 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1ccnc1 82604161 572065398 /nfs/dbraw/zinc/06/53/98/572065398.db2.gz UAAHWEKKZXAQIF-QPJJXVBHSA-N -1 0 166.180 0.914 10 0 ACAERM O=S(=O)([O-])c1ccc(O)cc1F 34204619 572065635 /nfs/dbraw/zinc/06/56/35/572065635.db2.gz DFMCGHHBSSGWQN-UHFFFAOYSA-N -1 0 192.167 0.778 10 0 ACAERM Cc1[n-]n(C)c(=S)c1C(N)=O 34257942 572065930 /nfs/dbraw/zinc/06/59/30/572065930.db2.gz HAIYHIKFZGBBQV-UHFFFAOYSA-N -1 0 171.225 0.116 10 0 ACAERM C[C@H](C(=O)[O-])S(=O)(=O)CC1CC1 36765369 572066014 /nfs/dbraw/zinc/06/60/14/572066014.db2.gz LFQDOKAXRPNOIY-RXMQYKEDSA-N -1 0 192.236 0.284 10 0 ACAERM COc1ccncc1NCC(=O)[O-] 34260158 572066165 /nfs/dbraw/zinc/06/61/65/572066165.db2.gz ZJPSCKCNUOYFEB-UHFFFAOYSA-N -1 0 182.179 0.587 10 0 ACAERM Cc1c([O-])[nH]c2nc(N)ccc2c1=O 34246570 572066172 /nfs/dbraw/zinc/06/61/72/572066172.db2.gz GDNBLJZCPUJBFT-UHFFFAOYSA-N -1 0 191.190 0.519 10 0 ACAERM C[C@@H]1C[C@@H]1CN(C)C(=O)CCC(=O)[O-] 82648381 572066176 /nfs/dbraw/zinc/06/61/76/572066176.db2.gz FTIRKZHOHFOLSW-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM O=C([O-])CCS(=O)(=O)CC1CC1 36765370 572066637 /nfs/dbraw/zinc/06/66/37/572066637.db2.gz ZTUKVJPBSVIMSC-UHFFFAOYSA-N -1 0 192.236 0.286 10 0 ACAERM C[C@H]1C[C@H]1CN(C)C(=O)CCC(=O)[O-] 82648384 572067072 /nfs/dbraw/zinc/06/70/72/572067072.db2.gz FTIRKZHOHFOLSW-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H]1C[C@@H]1CN(C)C(=O)/C=C/C(=O)[O-] 82648348 572067773 /nfs/dbraw/zinc/06/77/73/572067773.db2.gz CRLAIVNJGHOMPN-XMYQNILUSA-N -1 0 197.234 0.742 10 0 ACAERM C[C@@H]1C[C@H]1CN(C)C(=O)/C=C/C(=O)[O-] 82648349 572067669 /nfs/dbraw/zinc/06/76/69/572067669.db2.gz CRLAIVNJGHOMPN-ZGNIKFQOSA-N -1 0 197.234 0.742 10 0 ACAERM CNc1nnc(C(C)(C)C)c(=O)[n-]1 34241354 572068197 /nfs/dbraw/zinc/06/81/97/572068197.db2.gz YAQOFWPSQAWNJK-UHFFFAOYSA-N -1 0 182.227 0.504 10 0 ACAERM C[C@@H]1C[C@@H]1CN(C)C(=O)/C=C/C(=O)[O-] 82648347 572068353 /nfs/dbraw/zinc/06/83/53/572068353.db2.gz CRLAIVNJGHOMPN-ATXJSMISSA-N -1 0 197.234 0.742 10 0 ACAERM CCC[C@H](NCc1ncon1)C(=O)[O-] 36839177 572068378 /nfs/dbraw/zinc/06/83/78/572068378.db2.gz NYLHMWWGQWOBGD-LURJTMIESA-N -1 0 199.210 0.413 10 0 ACAERM C[S@](=O)C=C([O-])c1ccccc1N 34278182 572068576 /nfs/dbraw/zinc/06/85/76/572068576.db2.gz IBACENMHJHCXAE-CYBMUJFWSA-N -1 0 197.259 0.830 10 0 ACAERM CCOC([O-])=NC(=O)C(F)F 34287647 572068688 /nfs/dbraw/zinc/06/86/88/572068688.db2.gz KQSKJPHNNJNLPT-UHFFFAOYSA-N -1 0 167.111 0.524 10 0 ACAERM C/C=C/C(=O)N[C@@H](CCC)C(=O)[O-] 36831845 572068693 /nfs/dbraw/zinc/06/86/93/572068693.db2.gz HZDVSGDUZZBXSW-KNIZRNDPSA-N -1 0 185.223 0.932 10 0 ACAERM CC(C)(C)[C@H]1C[C@]1(O)C(=O)[O-] 34273183 572068723 /nfs/dbraw/zinc/06/87/23/572068723.db2.gz WSYWQYCSCRUBFD-SVGQVSJJSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H]1C[C@@H]1CN(C)C(=O)CCC(=O)[O-] 82648382 572068740 /nfs/dbraw/zinc/06/87/40/572068740.db2.gz FTIRKZHOHFOLSW-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@@H]1C[C@H]1CN(C)C(=O)CCC(=O)[O-] 82648383 572068793 /nfs/dbraw/zinc/06/87/93/572068793.db2.gz FTIRKZHOHFOLSW-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM O=S(=O)([O-])c1ccc(F)c(O)c1 34273131 572068961 /nfs/dbraw/zinc/06/89/61/572068961.db2.gz NXOMBMHBJGMCQV-UHFFFAOYSA-N -1 0 192.167 0.778 10 0 ACAERM CCC(CC)N(C)C(=O)C(=O)[O-] 36789621 572069162 /nfs/dbraw/zinc/06/91/62/572069162.db2.gz QVZJGVJKZOJSKM-UHFFFAOYSA-N -1 0 173.212 0.718 10 0 ACAERM CC(C)(C)[C@@H]1C[C@@]1(O)C(=O)[O-] 34273184 572069445 /nfs/dbraw/zinc/06/94/45/572069445.db2.gz WSYWQYCSCRUBFD-XNCJUZBTSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)(C)[C@@H]1C[C@]1(O)C(=O)[O-] 34273182 572069577 /nfs/dbraw/zinc/06/95/77/572069577.db2.gz WSYWQYCSCRUBFD-YLWLKBPMSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)(C)[C@H]1C[C@@]1(O)C(=O)[O-] 34273185 572069586 /nfs/dbraw/zinc/06/95/86/572069586.db2.gz WSYWQYCSCRUBFD-XRGYYRRGSA-N -1 0 158.197 0.868 10 0 ACAERM CCc1nc2nnnc-2c(O)[n-]1 34293969 572069602 /nfs/dbraw/zinc/06/96/02/572069602.db2.gz PKBPFHYBMSGWFD-UHFFFAOYSA-N -1 0 165.156 0.016 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)C[C@@H]2C1 34274730 572069891 /nfs/dbraw/zinc/06/98/91/572069891.db2.gz RNYSYSXUCVOYRH-YFKPBYRVSA-N -1 0 167.164 0.350 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)C[C@H]2C1 34274731 572070138 /nfs/dbraw/zinc/07/01/38/572070138.db2.gz RNYSYSXUCVOYRH-RXMQYKEDSA-N -1 0 167.164 0.350 10 0 ACAERM CCC[C@H](NC(=O)OCC)C(=O)[O-] 36837955 572070023 /nfs/dbraw/zinc/07/00/23/572070023.db2.gz GASYZCCGZHDEEC-LURJTMIESA-N -1 0 189.211 0.986 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[C@H]1O 34286232 572070244 /nfs/dbraw/zinc/07/02/44/572070244.db2.gz CXTIHRQTCGOZRS-VDTYLAMSSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[C@H]1O 34286233 572070369 /nfs/dbraw/zinc/07/03/69/572070369.db2.gz CXTIHRQTCGOZRS-IYSWYEEDSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[C@@H]1O 34286231 572070665 /nfs/dbraw/zinc/07/06/65/572070665.db2.gz CXTIHRQTCGOZRS-CAHLUQPWSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@H](CC(=O)[O-])[NH2+]Cc1ccncn1 235101067 572070869 /nfs/dbraw/zinc/07/08/69/572070869.db2.gz CLOWKNHZKPNTTC-ZETCQYMHSA-N -1 0 195.222 0.429 10 0 ACAERM O=C([O-])CC[C@H]1CO1 34303647 572071313 /nfs/dbraw/zinc/07/13/13/572071313.db2.gz PPABWZVICOTUPJ-BYPYZUCNSA-N -1 0 116.116 0.250 10 0 ACAERM CCC[C@@H](NC(=O)OCC)C(=O)[O-] 36837957 572071506 /nfs/dbraw/zinc/07/15/06/572071506.db2.gz GASYZCCGZHDEEC-ZCFIWIBFSA-N -1 0 189.211 0.986 10 0 ACAERM CCC[C@@H](NCc1ncon1)C(=O)[O-] 36839179 572072088 /nfs/dbraw/zinc/07/20/88/572072088.db2.gz NYLHMWWGQWOBGD-ZCFIWIBFSA-N -1 0 199.210 0.413 10 0 ACAERM C[C@@H](CC(=O)[O-])[NH2+]Cc1cccnn1 235101011 572072129 /nfs/dbraw/zinc/07/21/29/572072129.db2.gz FVQGQHWUTMILHY-ZETCQYMHSA-N -1 0 195.222 0.429 10 0 ACAERM C[C@@H](Oc1cccccc1=O)C(=O)[O-] 34302146 572072138 /nfs/dbraw/zinc/07/21/38/572072138.db2.gz FYXNINSQCULXDQ-SSDOTTSWSA-N -1 0 194.186 0.899 10 0 ACAERM CC(=O)C(O)=C([O-])c1ccncc1 34316319 572072303 /nfs/dbraw/zinc/07/23/03/572072303.db2.gz YDZDZYBQAJTMQQ-MRVPVSSYSA-N -1 0 179.175 0.214 10 0 ACAERM C[C@H]1C[C@H]1CN(C)C(=O)CC(=O)[O-] 82657513 572072311 /nfs/dbraw/zinc/07/23/11/572072311.db2.gz UFVCNCUEUCLRAF-BQBZGAKWSA-N -1 0 185.223 0.576 10 0 ACAERM NC(=O)c1ccc(C(=O)[O-])c(N)c1 34303564 572072383 /nfs/dbraw/zinc/07/23/83/572072383.db2.gz OLNLRPSGYYHOAY-UHFFFAOYSA-N -1 0 180.163 0.066 10 0 ACAERM C[C@@H]1C[C@H]1CN(C)C(=O)CC(=O)[O-] 82657512 572072415 /nfs/dbraw/zinc/07/24/15/572072415.db2.gz UFVCNCUEUCLRAF-RQJHMYQMSA-N -1 0 185.223 0.576 10 0 ACAERM C[C@@H](CCNC(=O)C(F)F)C(=O)[O-] 235103202 572072884 /nfs/dbraw/zinc/07/28/84/572072884.db2.gz GOYVTAZITKQBDL-BYPYZUCNSA-N -1 0 195.165 0.479 10 0 ACAERM CCn1[n-]c(C(N)=O)c(N=O)c1=O 34311367 572072515 /nfs/dbraw/zinc/07/25/15/572072515.db2.gz SCQRBBZFHCKMTL-UHFFFAOYSA-N -1 0 184.155 0.105 10 0 ACAERM COCCOC(F)(F)C(=O)[O-] 36878365 572072560 /nfs/dbraw/zinc/07/25/60/572072560.db2.gz MTPXUPVQXGKBAX-UHFFFAOYSA-N -1 0 170.111 0.327 10 0 ACAERM C[C@H]1C[C@@H]1CN(C)C(=O)CC(=O)[O-] 82657511 572072658 /nfs/dbraw/zinc/07/26/58/572072658.db2.gz UFVCNCUEUCLRAF-NKWVEPMBSA-N -1 0 185.223 0.576 10 0 ACAERM C/C=C/C(=O)N(CC(=O)[O-])CC1CC1 36884215 572073043 /nfs/dbraw/zinc/07/30/43/572073043.db2.gz ZBEUREDHHZTBES-NSCUHMNNSA-N -1 0 197.234 0.886 10 0 ACAERM O[C@@H]1CCSC(=S)[N-]1 34464254 572084013 /nfs/dbraw/zinc/08/40/13/572084013.db2.gz LVZFYHZSTNKURM-GSVOUGTGSA-N -1 0 149.240 0.316 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)C[C@@H]2SC1 34304990 572073219 /nfs/dbraw/zinc/07/32/19/572073219.db2.gz NLZHNYNXJJFHRW-LURJTMIESA-N -1 0 199.231 0.650 10 0 ACAERM [O-]C(F)(F)C(F)F 34310601 572073266 /nfs/dbraw/zinc/07/32/66/572073266.db2.gz KGUDSELBPWEAKU-UHFFFAOYSA-N -1 0 118.029 0.837 10 0 ACAERM C[C@@H](CCO)CN/C=C/C(=O)[O-] 235103322 572073331 /nfs/dbraw/zinc/07/33/31/572073331.db2.gz LYVAHWGGZGCUNL-XBBYQOBLSA-N -1 0 173.212 0.193 10 0 ACAERM CC(C)(C)C1C(=O)NC(=O)N=C1[O-] 34329719 572073687 /nfs/dbraw/zinc/07/36/87/572073687.db2.gz QSZGWRTXSPGYDU-UHFFFAOYSA-N -1 0 184.195 0.479 10 0 ACAERM COCc1nc(C)ncc1C(=O)[O-] 34333222 572073710 /nfs/dbraw/zinc/07/37/10/572073710.db2.gz IMAYEXJSOGRCSK-UHFFFAOYSA-N -1 0 182.179 0.630 10 0 ACAERM CC(C)[C@H](O)Cn1nccc1C(=O)[O-] 300928525 572073808 /nfs/dbraw/zinc/07/38/08/572073808.db2.gz VNCGMVPVAWCNCF-MRVPVSSYSA-N -1 0 198.222 0.598 10 0 ACAERM Cc1nn2c(=S)nc(N)cc2[nH]1 34343140 572074423 /nfs/dbraw/zinc/07/44/23/572074423.db2.gz GWIOTDDYUMJICE-UHFFFAOYSA-N -1 0 181.224 0.304 10 0 ACAERM C=CC(=O)N(CC(=O)[O-])CC1CC1 36884959 572074563 /nfs/dbraw/zinc/07/45/63/572074563.db2.gz PGWJVEYATXGTCU-UHFFFAOYSA-N -1 0 183.207 0.496 10 0 ACAERM COC(CNC(=S)[S-])OC 34489351 572085247 /nfs/dbraw/zinc/08/52/47/572085247.db2.gz FKSZAUQNBPEMQG-UHFFFAOYSA-N -1 0 181.282 0.410 10 0 ACAERM CCCn1cc(C(=O)C(=O)[O-])cn1 82615700 572075134 /nfs/dbraw/zinc/07/51/34/572075134.db2.gz PVPMSKXWQXJZSZ-UHFFFAOYSA-N -1 0 182.179 0.560 10 0 ACAERM CC(C)[C@@H](O)Cn1nccc1C(=O)[O-] 300928528 572075263 /nfs/dbraw/zinc/07/52/63/572075263.db2.gz VNCGMVPVAWCNCF-QMMMGPOBSA-N -1 0 198.222 0.598 10 0 ACAERM C/C=C/C(=O)N(C)CCCC(=O)[O-] 36925002 572075732 /nfs/dbraw/zinc/07/57/32/572075732.db2.gz KOIIWHFLKANLPZ-HWKANZROSA-N -1 0 185.223 0.886 10 0 ACAERM CCOCCOC(F)(F)C(=O)[O-] 36878359 572075681 /nfs/dbraw/zinc/07/56/81/572075681.db2.gz LEAPDDFBGMAUKC-UHFFFAOYSA-N -1 0 184.138 0.717 10 0 ACAERM CC[C@H]1C(=O)NC[C@H]1CC(=O)[O-] 34380741 572075984 /nfs/dbraw/zinc/07/59/84/572075984.db2.gz RUFGDFFFETZDLB-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])c1cccnc1OCCCO 36925299 572076334 /nfs/dbraw/zinc/07/63/34/572076334.db2.gz VIFBYQQKQDNTSO-UHFFFAOYSA-N -1 0 197.190 0.541 10 0 ACAERM O=C([O-])c1cc2[nH]cnn2c(=S)n1 34383786 572076359 /nfs/dbraw/zinc/07/63/59/572076359.db2.gz RWUWXYYQKHQXIU-UHFFFAOYSA-N -1 0 196.191 0.111 10 0 ACAERM O=C([O-])c1ccnc(OCCCO)c1 36925298 572076370 /nfs/dbraw/zinc/07/63/70/572076370.db2.gz QRSLNFHAWOPIFJ-UHFFFAOYSA-N -1 0 197.190 0.541 10 0 ACAERM O=C([O-])c1ccc(OCCCO)nc1 36925301 572076414 /nfs/dbraw/zinc/07/64/14/572076414.db2.gz SFVCMEFLDXDGGW-UHFFFAOYSA-N -1 0 197.190 0.541 10 0 ACAERM CC[C@@H]1C(=O)NC[C@@H]1CC(=O)[O-] 34380746 572076824 /nfs/dbraw/zinc/07/68/24/572076824.db2.gz RUFGDFFFETZDLB-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@]1(P(=O)([O-])[O-])CCC[NH2+]1 34364718 572076846 /nfs/dbraw/zinc/07/68/46/572076846.db2.gz XUPCSFCHBAROLI-YFKPBYRVSA-N -1 0 165.129 0.264 10 0 ACAERM CC1=N[C@H](C)[C@@H](C(=O)[O-])C(=O)N1 16857654 572077462 /nfs/dbraw/zinc/07/74/62/572077462.db2.gz GRHSYYTYOYYJJB-NQXXGFSBSA-N -1 0 170.168 0.464 10 0 ACAERM C[C@@]1(P(=O)([O-])[O-])CCC[NH2+]1 34364719 572077484 /nfs/dbraw/zinc/07/74/84/572077484.db2.gz XUPCSFCHBAROLI-RXMQYKEDSA-N -1 0 165.129 0.264 10 0 ACAERM CC[C@H]1C(=O)NC[C@@H]1CC(=O)[O-] 34380744 572077537 /nfs/dbraw/zinc/07/75/37/572077537.db2.gz RUFGDFFFETZDLB-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM CC[C@@H]1C(=O)NC[C@H]1CC(=O)[O-] 34380742 572077543 /nfs/dbraw/zinc/07/75/43/572077543.db2.gz RUFGDFFFETZDLB-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])c1cnn2c(=S)cc[nH]c12 34384470 572078014 /nfs/dbraw/zinc/07/80/14/572078014.db2.gz GRAKNVHPMLZAOD-UHFFFAOYSA-N -1 0 195.203 0.716 10 0 ACAERM Cc1nc(C)c(C(=O)[O-])c(=O)[nH]1 16857699 572078587 /nfs/dbraw/zinc/07/85/87/572078587.db2.gz MDDOHFJMSVWYQQ-UHFFFAOYSA-N -1 0 168.152 0.085 10 0 ACAERM CC(=O)N[C@@](C)(C(=O)[O-])c1ccco1 34414401 572078622 /nfs/dbraw/zinc/07/86/22/572078622.db2.gz DICQNUKPFDBPOR-SECBINFHSA-N -1 0 197.190 0.716 10 0 ACAERM CC1=N[C@@H](C)[C@H](C(=O)[O-])C(=O)N1 16857655 572078803 /nfs/dbraw/zinc/07/88/03/572078803.db2.gz GRHSYYTYOYYJJB-UCORVYFPSA-N -1 0 170.168 0.464 10 0 ACAERM CC1=N[C@@H](C)[C@@H](C(=O)[O-])C(=O)N1 16857653 572079029 /nfs/dbraw/zinc/07/90/29/572079029.db2.gz GRHSYYTYOYYJJB-WVZVXSGGSA-N -1 0 170.168 0.464 10 0 ACAERM CC1=N[C@H](C)[C@H](C(=O)[O-])C(=O)N1 16857656 572079317 /nfs/dbraw/zinc/07/93/17/572079317.db2.gz GRHSYYTYOYYJJB-WUJLRWPWSA-N -1 0 170.168 0.464 10 0 ACAERM O=Nc1c([O-])[nH]c(=S)[nH]c1=O 16857803 572079667 /nfs/dbraw/zinc/07/96/67/572079667.db2.gz BCAXKZVVLBILDT-UHFFFAOYSA-N -1 0 173.153 0.536 10 0 ACAERM CC(=O)N[C@](C)(C(=O)[O-])c1ccco1 34414399 572079889 /nfs/dbraw/zinc/07/98/89/572079889.db2.gz DICQNUKPFDBPOR-VIFPVBQESA-N -1 0 197.190 0.716 10 0 ACAERM C[C@@H](O)COc1cncc(C(=O)[O-])c1 82644057 572079911 /nfs/dbraw/zinc/07/99/11/572079911.db2.gz IGWKHEBVADTHKD-ZCFIWIBFSA-N -1 0 197.190 0.539 10 0 ACAERM O=C([O-])c1cncc(OCCO)c1 82644078 572080043 /nfs/dbraw/zinc/08/00/43/572080043.db2.gz CVIGLITXKNFDCC-UHFFFAOYSA-N -1 0 183.163 0.151 10 0 ACAERM [NH3+][C@@H](c1ccccn1)P(=O)([O-])[O-] 34416336 572080128 /nfs/dbraw/zinc/08/01/28/572080128.db2.gz FEXNAIDZMFZBMY-ZCFIWIBFSA-N -1 0 188.123 0.217 10 0 ACAERM O=C([O-])[C@H]1CCCN1Cl 34410689 572080164 /nfs/dbraw/zinc/08/01/64/572080164.db2.gz OBRKOYNVXRUADL-SCSAIBSYSA-N -1 0 149.577 0.689 10 0 ACAERM CCNC(=O)SCC(=O)[O-] 34437025 572080432 /nfs/dbraw/zinc/08/04/32/572080432.db2.gz YAAUFKRMZFRGJH-UHFFFAOYSA-N -1 0 163.198 0.534 10 0 ACAERM [NH3+][C@H](c1ccncc1)P(=O)([O-])[O-] 34431952 572080905 /nfs/dbraw/zinc/08/09/05/572080905.db2.gz OJAZUOJLEWIDNZ-LURJTMIESA-N -1 0 188.123 0.217 10 0 ACAERM OCCCCCNC(=S)[S-] 34449436 572080959 /nfs/dbraw/zinc/08/09/59/572080959.db2.gz XCOAWNQHCSFXCA-UHFFFAOYSA-N -1 0 179.310 0.953 10 0 ACAERM C[C@H](O)COc1cncc(C(=O)[O-])c1 82644055 572081001 /nfs/dbraw/zinc/08/10/01/572081001.db2.gz IGWKHEBVADTHKD-LURJTMIESA-N -1 0 197.190 0.539 10 0 ACAERM O=c1[n-]cnn1-c1ccc(F)cc1 34449413 572081134 /nfs/dbraw/zinc/08/11/34/572081134.db2.gz PWOCHDDIRWYRRD-UHFFFAOYSA-N -1 0 179.154 0.700 10 0 ACAERM [NH3+][C@@H](c1ccncc1)P(=O)([O-])[O-] 34431953 572081336 /nfs/dbraw/zinc/08/13/36/572081336.db2.gz OJAZUOJLEWIDNZ-ZCFIWIBFSA-N -1 0 188.123 0.217 10 0 ACAERM O=C([O-])[C@H]1[C@H]2C=CC[C@H]21 16920635 572081379 /nfs/dbraw/zinc/08/13/79/572081379.db2.gz KAUUWVPNBGEFOG-JKUQZMGJSA-N -1 0 124.139 0.893 10 0 ACAERM CC(C)c1n[nH]c(=O)[n-]c1=O 16887346 572081861 /nfs/dbraw/zinc/08/18/61/572081861.db2.gz ADASAVQKCZWRFH-UHFFFAOYSA-N -1 0 155.157 0.406 10 0 ACAERM COC(=O)[C@@]1(C(=O)[O-])CC12CC2 34449007 572081874 /nfs/dbraw/zinc/08/18/74/572081874.db2.gz PQVRAZUBHOAPBL-QMMMGPOBSA-N -1 0 170.164 0.414 10 0 ACAERM O=C([O-])CCCNN1CCCCC1 214889601 572081983 /nfs/dbraw/zinc/08/19/83/572081983.db2.gz MSLNEGIHQJNDAA-UHFFFAOYSA-N -1 0 186.255 0.842 10 0 ACAERM C[C@@H]1O[C@H](CC#N)C[C@H](CC(=O)[O-])O1 34441181 572082362 /nfs/dbraw/zinc/08/23/62/572082362.db2.gz LXQWFQLMAYHPEC-BWZBUEFSSA-N -1 0 199.206 0.895 10 0 ACAERM CO[C@@H]1C(=O)CCC[C@@H]1C(=O)[O-] 34449117 572082377 /nfs/dbraw/zinc/08/23/77/572082377.db2.gz XPUIPTIBRAPOLE-FSPLSTOPSA-N -1 0 172.180 0.455 10 0 ACAERM COC(=O)[C@]1(C(=O)[O-])CC12CC2 34449005 572082387 /nfs/dbraw/zinc/08/23/87/572082387.db2.gz PQVRAZUBHOAPBL-MRVPVSSYSA-N -1 0 170.164 0.414 10 0 ACAERM Cc1[nH]n2cnnc2c1C(=O)[O-] 34441008 572082460 /nfs/dbraw/zinc/08/24/60/572082460.db2.gz ZZZWIPVCBDEDAW-UHFFFAOYSA-N -1 0 166.140 0.064 10 0 ACAERM CN(C)[C@H](C(=O)[O-])c1ccco1 16873060 572082574 /nfs/dbraw/zinc/08/25/74/572082574.db2.gz JPBSUGOTTNWCDL-ZETCQYMHSA-N -1 0 169.180 0.967 10 0 ACAERM CCCN(CC)C(=O)/C=C/C(=O)[O-] 37094592 572082691 /nfs/dbraw/zinc/08/26/91/572082691.db2.gz CBPJQXYKKCLTSD-AATRIKPKSA-N -1 0 185.223 0.886 10 0 ACAERM O=C([O-])c1cc(COCCO)ccn1 82669305 572083903 /nfs/dbraw/zinc/08/39/03/572083903.db2.gz PGQCIPIVWNQWRQ-UHFFFAOYSA-N -1 0 197.190 0.289 10 0 ACAERM O=c1[nH][n-]c2c(=O)ccccc12 34451931 572084477 /nfs/dbraw/zinc/08/44/77/572084477.db2.gz RFLQABJMLHGUJR-UHFFFAOYSA-N -1 0 162.148 0.629 10 0 ACAERM c1cnc([N-]c2nccnn2)cn1 34455014 572084481 /nfs/dbraw/zinc/08/44/81/572084481.db2.gz DDTXGXZBWZZDFW-UHFFFAOYSA-N -1 0 174.167 0.405 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)C[C@@H]2S1 39304957 572084575 /nfs/dbraw/zinc/08/45/75/572084575.db2.gz MNVCCKVPSGWSCN-YFKPBYRVSA-N -1 0 185.204 0.608 10 0 ACAERM O[C@H]1CCSC(=S)[N-]1 34464255 572084621 /nfs/dbraw/zinc/08/46/21/572084621.db2.gz LVZFYHZSTNKURM-VKHMYHEASA-N -1 0 149.240 0.316 10 0 ACAERM CCCOC(=O)c1cc([O-])[nH]c(=O)c1 82699481 572084744 /nfs/dbraw/zinc/08/47/44/572084744.db2.gz UUMAIHPKSXYWGG-UHFFFAOYSA-N -1 0 197.190 0.647 10 0 ACAERM O=C1O[C@@H]2CCC[C@H]1[C@@H]2C(=O)[O-] 34496678 572084997 /nfs/dbraw/zinc/08/49/97/572084997.db2.gz NDOPZEDQNMAARK-JKUQZMGJSA-N -1 0 170.164 0.413 10 0 ACAERM CCO[P@@](=O)([O-])CO 34478568 572085396 /nfs/dbraw/zinc/08/53/96/572085396.db2.gz ZFILKYGNWOWIMG-UHFFFAOYSA-N -1 0 140.075 0.158 10 0 ACAERM CO[C@H]1[C@@H](C(=O)[O-])CCC[C@H]1O 34479388 572085638 /nfs/dbraw/zinc/08/56/38/572085638.db2.gz CJOXKNLPFZJPMY-XVMARJQXSA-N -1 0 174.196 0.247 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)C[C@H]2S1 39304960 572086402 /nfs/dbraw/zinc/08/64/02/572086402.db2.gz MNVCCKVPSGWSCN-RXMQYKEDSA-N -1 0 185.204 0.608 10 0 ACAERM O=C1O[C@@H]2CCC[C@H]1[C@H]2C(=O)[O-] 34496679 572087092 /nfs/dbraw/zinc/08/70/92/572087092.db2.gz NDOPZEDQNMAARK-KVQBGUIXSA-N -1 0 170.164 0.413 10 0 ACAERM CCOC[C@@H](O)CSCC(=O)[O-] 69274510 572087989 /nfs/dbraw/zinc/08/79/89/572087989.db2.gz LKUZXKLCLXRYJA-ZCFIWIBFSA-N -1 0 194.252 0.202 10 0 ACAERM C[C@@](F)(Cl)C(=O)[O-] 34518807 572088433 /nfs/dbraw/zinc/08/84/33/572088433.db2.gz FAGZYUKVQKTQDU-VKHMYHEASA-N -1 0 126.514 0.996 10 0 ACAERM CC[C@@H]1O[C@H]1CC(=O)[O-] 34498147 572088748 /nfs/dbraw/zinc/08/87/48/572088748.db2.gz YSFYXWPJNHBADG-WHFBIAKZSA-N -1 0 130.143 0.639 10 0 ACAERM O=P1([O-])CCC(CO)CC1 34514641 572088754 /nfs/dbraw/zinc/08/87/54/572088754.db2.gz MTGBUHOKJHPJOU-UHFFFAOYSA-N -1 0 164.141 0.659 10 0 ACAERM CC[C@H]1O[C@@H]1CC(=O)[O-] 34498148 572089047 /nfs/dbraw/zinc/08/90/47/572089047.db2.gz YSFYXWPJNHBADG-RFZPGFLSSA-N -1 0 130.143 0.639 10 0 ACAERM N[C@@H](c1ccco1)C(F)(F)C(=O)[O-] 34505624 572089255 /nfs/dbraw/zinc/08/92/55/572089255.db2.gz RAHKKHOJLLSXGC-YFKPBYRVSA-N -1 0 191.133 0.999 10 0 ACAERM CC[C@H]1O[C@H]1CC(=O)[O-] 34498146 572089411 /nfs/dbraw/zinc/08/94/11/572089411.db2.gz YSFYXWPJNHBADG-UHNVWZDZSA-N -1 0 130.143 0.639 10 0 ACAERM C[C@@]1(CC(=O)[O-])CC(=O)O1 34539896 572091739 /nfs/dbraw/zinc/09/17/39/572091739.db2.gz PHZCXNJPLGGDFW-ZCFIWIBFSA-N -1 0 144.126 0.167 10 0 ACAERM CCCN(C)C(=O)/C=C/C(=O)[O-] 37097966 572092187 /nfs/dbraw/zinc/09/21/87/572092187.db2.gz OWBGVRFVDAGKRM-SNAWJCMRSA-N -1 0 171.196 0.496 10 0 ACAERM CC[C@H](C)Cc1c(N)[nH]c(N)nc1=O 17039918 572092814 /nfs/dbraw/zinc/09/28/14/572092814.db2.gz JQARGSASOXNLMD-YFKPBYRVSA-N -1 0 196.254 0.523 10 0 ACAERM CC(=O)Cc1cc(=O)[nH]c(=S)[nH]1 17060186 572093168 /nfs/dbraw/zinc/09/31/68/572093168.db2.gz YUOHGFAOPVTETJ-UHFFFAOYSA-N -1 0 184.220 0.602 10 0 ACAERM CC[C@H](C)N(C)C(=O)/C=C/C(=O)[O-] 37109639 572093565 /nfs/dbraw/zinc/09/35/65/572093565.db2.gz LRKINFBZERPKQK-XPPMVYLVSA-N -1 0 185.223 0.884 10 0 ACAERM CC[C@@H](C)Cc1c(N)[nH]c(N)nc1=O 17039916 572093788 /nfs/dbraw/zinc/09/37/88/572093788.db2.gz JQARGSASOXNLMD-RXMQYKEDSA-N -1 0 196.254 0.523 10 0 ACAERM CC(C)CN(C)C(=O)/C=C/C(=O)[O-] 37108130 572094237 /nfs/dbraw/zinc/09/42/37/572094237.db2.gz VHTPPUPTFNGVNL-SNAWJCMRSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H](CN(C)C(=O)C(F)F)C(=O)[O-] 235124603 572094636 /nfs/dbraw/zinc/09/46/36/572094636.db2.gz BNVSCZYQXQNUNC-BYPYZUCNSA-N -1 0 195.165 0.431 10 0 ACAERM S=c1[n-]nc(-c2cnns2)o1 17108151 572095577 /nfs/dbraw/zinc/09/55/77/572095577.db2.gz JUCDUWMQSYSBOV-UHFFFAOYSA-N -1 0 186.221 0.877 10 0 ACAERM C[C@@H](CO)[NH2+]Cc1occc1C(=O)[O-] 235129637 572095652 /nfs/dbraw/zinc/09/56/52/572095652.db2.gz KLFHBSMIAATOMU-LURJTMIESA-N -1 0 199.206 0.448 10 0 ACAERM CCOC(=O)/C(C)=C/C(=O)[O-] 34580699 572095893 /nfs/dbraw/zinc/09/58/93/572095893.db2.gz HWQBUJSWKVPMFY-SNAWJCMRSA-N -1 0 158.153 0.580 10 0 ACAERM O=S(=O)([O-])c1cc(F)ccc1O 34583307 572096002 /nfs/dbraw/zinc/09/60/02/572096002.db2.gz XEZXLXYRVOPMIO-UHFFFAOYSA-N -1 0 192.167 0.778 10 0 ACAERM O=C1CC2(CCCC2)[C@H](C(=O)[O-])O1 34567989 572096423 /nfs/dbraw/zinc/09/64/23/572096423.db2.gz HCCOPXQAONQJBJ-ZETCQYMHSA-N -1 0 184.191 0.947 10 0 ACAERM CC1(C)C[C@](C)(C(=O)[O-])C(=O)O1 34596584 572097442 /nfs/dbraw/zinc/09/74/42/572097442.db2.gz UBRMJYVZFIXZDR-MRVPVSSYSA-N -1 0 172.180 0.803 10 0 ACAERM CC[C@@H](Oc1cccnc1N)C(=O)[O-] 82757573 572097426 /nfs/dbraw/zinc/09/74/26/572097426.db2.gz DWFLBDPFXPFFPL-ZCFIWIBFSA-N -1 0 196.206 0.906 10 0 ACAERM CC[C@H](N[C@H](C)C(=O)OC)C(=O)[O-] 82758370 572097465 /nfs/dbraw/zinc/09/74/65/572097465.db2.gz XBYRASYVAMIWHA-RITPCOANSA-N -1 0 189.211 0.001 10 0 ACAERM CCOC(=O)CN[C@H](CC)C(=O)[O-] 82758055 572097474 /nfs/dbraw/zinc/09/74/74/572097474.db2.gz AORQOCMBYOCCNV-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM CO[P@@](=O)([O-])O[C@H](C)CO 34596551 572097703 /nfs/dbraw/zinc/09/77/03/572097703.db2.gz UWLXNMBXVMPHRA-SCSAIBSYSA-N -1 0 170.101 0.131 10 0 ACAERM CC[C@@H](N[C@@H](C)C(=O)OC)C(=O)[O-] 82758369 572097795 /nfs/dbraw/zinc/09/77/95/572097795.db2.gz XBYRASYVAMIWHA-NTSWFWBYSA-N -1 0 189.211 0.001 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCNC1=O 34589130 572097809 /nfs/dbraw/zinc/09/78/09/572097809.db2.gz XIAGWXYYGQCZLM-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM COc1cc(C=O)c(O)c(OC)c1[O-] 34585841 572097944 /nfs/dbraw/zinc/09/79/44/572097944.db2.gz BZKIXGPNWZSBMV-UHFFFAOYSA-N -1 0 198.174 0.928 10 0 ACAERM CC[C@@H](N[C@H](C)C(=O)OC)C(=O)[O-] 82758371 572097991 /nfs/dbraw/zinc/09/79/91/572097991.db2.gz XBYRASYVAMIWHA-PHDIDXHHSA-N -1 0 189.211 0.001 10 0 ACAERM CCOC(=O)CN[C@@H](CC)C(=O)[O-] 82758054 572098276 /nfs/dbraw/zinc/09/82/76/572098276.db2.gz AORQOCMBYOCCNV-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM Nc1ccc(S(=O)(=O)[O-])cc1F 34589242 572098365 /nfs/dbraw/zinc/09/83/65/572098365.db2.gz RIBJIKMOCULTTG-UHFFFAOYSA-N -1 0 191.183 0.655 10 0 ACAERM S=c1ncnc2s[n-]nc1-2 34596559 572098457 /nfs/dbraw/zinc/09/84/57/572098457.db2.gz QDWNJRQRRXZEHI-UHFFFAOYSA-N -1 0 170.222 0.770 10 0 ACAERM C[C@@H]1CC(=O)C[C@@H]1C(=O)[O-] 34596257 572098486 /nfs/dbraw/zinc/09/84/86/572098486.db2.gz IKCRKYGDJYISMR-XINAWCOVSA-N -1 0 142.154 0.686 10 0 ACAERM CC[C@@H](NCc1nc(C)no1)C(=O)[O-] 82758119 572098750 /nfs/dbraw/zinc/09/87/50/572098750.db2.gz GAPXZNPWUIQDNL-ZCFIWIBFSA-N -1 0 199.210 0.331 10 0 ACAERM CNc1ccccc1S(=O)(=O)[O-] 34589358 572098788 /nfs/dbraw/zinc/09/87/88/572098788.db2.gz BDHNZWFPUYTGGS-UHFFFAOYSA-N -1 0 187.220 0.975 10 0 ACAERM CC1(C)C[C@@](C)(C(=O)[O-])C(=O)O1 34596583 572098981 /nfs/dbraw/zinc/09/89/81/572098981.db2.gz UBRMJYVZFIXZDR-QMMMGPOBSA-N -1 0 172.180 0.803 10 0 ACAERM CC[C@H](Oc1cccnc1N)C(=O)[O-] 82757572 572098999 /nfs/dbraw/zinc/09/89/99/572098999.db2.gz DWFLBDPFXPFFPL-LURJTMIESA-N -1 0 196.206 0.906 10 0 ACAERM CC[C@H](N[C@@H](C)C(=O)OC)C(=O)[O-] 82758368 572099040 /nfs/dbraw/zinc/09/90/40/572099040.db2.gz XBYRASYVAMIWHA-WDSKDSINSA-N -1 0 189.211 0.001 10 0 ACAERM CC[C@@H](NCc1cc(C)no1)C(=O)[O-] 82758555 572099187 /nfs/dbraw/zinc/09/91/87/572099187.db2.gz BQBDKWQYIRFMJX-MRVPVSSYSA-N -1 0 198.222 0.936 10 0 ACAERM CC[C@H](NCc1nc(C)no1)C(=O)[O-] 82758118 572099389 /nfs/dbraw/zinc/09/93/89/572099389.db2.gz GAPXZNPWUIQDNL-LURJTMIESA-N -1 0 199.210 0.331 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CCCCC1=O 34599262 572099507 /nfs/dbraw/zinc/09/95/07/572099507.db2.gz DCUDYXKQZWYTED-VDTYLAMSSA-N -1 0 172.180 0.191 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CCCCC1=O 34599263 572099843 /nfs/dbraw/zinc/09/98/43/572099843.db2.gz DCUDYXKQZWYTED-FSPLSTOPSA-N -1 0 172.180 0.191 10 0 ACAERM O=C1CCCC[C@H]1[C@@H](O)C(=O)[O-] 34599264 572100042 /nfs/dbraw/zinc/10/00/42/572100042.db2.gz DCUDYXKQZWYTED-IYSWYEEDSA-N -1 0 172.180 0.191 10 0 ACAERM O=c1nc2[nH]ccn2c(=S)[n-]1 34599193 572100739 /nfs/dbraw/zinc/10/07/39/572100739.db2.gz NIFXXJOQVIEKIJ-UHFFFAOYSA-N -1 0 168.181 0.492 10 0 ACAERM O=c1[n-]c(=O)n(-c2ccccc2)o1 34612246 572101393 /nfs/dbraw/zinc/10/13/93/572101393.db2.gz UTFARDXIQZNFGA-UHFFFAOYSA-N -1 0 178.147 0.531 10 0 ACAERM CC1(C)[C@@H](CO)[C@H]1C(=O)[O-] 34638630 572101700 /nfs/dbraw/zinc/10/17/00/572101700.db2.gz GZVJRUASQZSDKH-WHFBIAKZSA-N -1 0 144.170 0.336 10 0 ACAERM Cc1cc(=S)n2nc(CO)[n-]c2n1 34626363 572101781 /nfs/dbraw/zinc/10/17/81/572101781.db2.gz FJIAEEYQCYHCRS-UHFFFAOYSA-N -1 0 196.235 0.214 10 0 ACAERM CNC(=O)n1nc(C(C)(C)C)[n-]c1=O 34626166 572102088 /nfs/dbraw/zinc/10/20/88/572102088.db2.gz RCRUYRFLHAXJIY-UHFFFAOYSA-N -1 0 198.226 0.056 10 0 ACAERM C[C@@]12CC[C@@](C)(O1)[C@@](O)(C(=O)[O-])C2 34618602 572102269 /nfs/dbraw/zinc/10/22/69/572102269.db2.gz FILOFVBUWUMIJO-YIZRAAEISA-N -1 0 186.207 0.534 10 0 ACAERM CC(=O)[C@@H](C)[C@](C)(O)C(=O)[O-] 17487306 572106350 /nfs/dbraw/zinc/10/63/50/572106350.db2.gz DCSVXWAVJSIJTC-FBCQKBJTSA-N -1 0 160.169 0.047 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])[C@H]1CO 34638627 572102487 /nfs/dbraw/zinc/10/24/87/572102487.db2.gz GZVJRUASQZSDKH-RFZPGFLSSA-N -1 0 144.170 0.336 10 0 ACAERM CC(=O)[C@@H](O)C(C)(C)C(=O)[O-] 17486296 572106726 /nfs/dbraw/zinc/10/67/26/572106726.db2.gz BAVXLVZQTQJCLV-RXMQYKEDSA-N -1 0 160.169 0.047 10 0 ACAERM Cc1nn2c(=S)cc(CO)nc2[n-]1 34626373 572102837 /nfs/dbraw/zinc/10/28/37/572102837.db2.gz YIOKJTVDUCGIHE-UHFFFAOYSA-N -1 0 196.235 0.214 10 0 ACAERM O=[S@]([O-])c1ccccc1CO 34622616 572102960 /nfs/dbraw/zinc/10/29/60/572102960.db2.gz ZEOYFDDBKJMIGC-UHFFFAOYSA-N -1 0 172.205 0.760 10 0 ACAERM C[C@H](CSCCC(=O)[O-])C(N)=O 37226710 572107456 /nfs/dbraw/zinc/10/74/56/572107456.db2.gz ZXQUVMCFKJFZGS-RXMQYKEDSA-N -1 0 191.252 0.316 10 0 ACAERM CC(C)Cc1n[n-]c(=NN)o1 34633400 572103127 /nfs/dbraw/zinc/10/31/27/572103127.db2.gz FMXDFOANFIWDEY-UHFFFAOYSA-N -1 0 156.189 0.554 10 0 ACAERM O=C([O-])[C@@H]1COCCS1 80169023 572103748 /nfs/dbraw/zinc/10/37/48/572103748.db2.gz SAAGUQGDMPZNLB-BYPYZUCNSA-N -1 0 148.183 0.203 10 0 ACAERM Cc1oc(=O)cc([O-])c1CO 34621763 572103861 /nfs/dbraw/zinc/10/38/61/572103861.db2.gz CDCCPOVAESKZEN-UHFFFAOYSA-N -1 0 156.137 0.146 10 0 ACAERM COC(=O)/C=C/CCCC(=O)[O-] 207461112 572104563 /nfs/dbraw/zinc/10/45/63/572104563.db2.gz LXBQEPZOKNNBQF-GQCTYLIASA-N -1 0 172.180 0.971 10 0 ACAERM CC[C@H]1CCC[C@]1(O)S(=O)(=O)[O-] 234049449 572105421 /nfs/dbraw/zinc/10/54/21/572105421.db2.gz UYZBBAJBOCZISM-BQBZGAKWSA-N -1 0 194.252 0.773 10 0 ACAERM CC(=O)[C@@H](C)[C@@](C)(O)C(=O)[O-] 17487302 572105869 /nfs/dbraw/zinc/10/58/69/572105869.db2.gz DCSVXWAVJSIJTC-CLZZGJSISA-N -1 0 160.169 0.047 10 0 ACAERM CC(=O)[C@H](C)[C@](C)(O)C(=O)[O-] 17487304 572105960 /nfs/dbraw/zinc/10/59/60/572105960.db2.gz DCSVXWAVJSIJTC-FFWSUHOLSA-N -1 0 160.169 0.047 10 0 ACAERM CC(C)(C(=O)[O-])[C@@H](O)C(F)F 17484498 572106183 /nfs/dbraw/zinc/10/61/83/572106183.db2.gz FMOIBEPAUFBDLF-VKHMYHEASA-N -1 0 168.139 0.723 10 0 ACAERM CC(=O)[C@H](C)[C@@](C)(O)C(=O)[O-] 17487300 572106495 /nfs/dbraw/zinc/10/64/95/572106495.db2.gz DCSVXWAVJSIJTC-MHTLYPKNSA-N -1 0 160.169 0.047 10 0 ACAERM N[C@H](C(F)F)C(F)(F)C(=O)[O-] 17485849 572106532 /nfs/dbraw/zinc/10/65/32/572106532.db2.gz GUJDRNUDXSWPDL-PVQJCKRUSA-N -1 0 175.081 0.299 10 0 ACAERM CC(=O)[C@H](O)C(C)(C)C(=O)[O-] 17486297 572106600 /nfs/dbraw/zinc/10/66/00/572106600.db2.gz BAVXLVZQTQJCLV-YFKPBYRVSA-N -1 0 160.169 0.047 10 0 ACAERM N[C@@H](C(F)F)C(F)(F)C(=O)[O-] 17485848 572106624 /nfs/dbraw/zinc/10/66/24/572106624.db2.gz GUJDRNUDXSWPDL-SFOWXEAESA-N -1 0 175.081 0.299 10 0 ACAERM C[C@@H](C(=O)[O-])C(C)(C)C(N)=O 17486154 572106642 /nfs/dbraw/zinc/10/66/42/572106642.db2.gz QGOCQOVQWPWTBJ-BYPYZUCNSA-N -1 0 159.185 0.219 10 0 ACAERM C[C@H](C(=O)[O-])C(C)(C)C(N)=O 17486155 572106708 /nfs/dbraw/zinc/10/67/08/572106708.db2.gz QGOCQOVQWPWTBJ-SCSAIBSYSA-N -1 0 159.185 0.219 10 0 ACAERM CC(C)(C(=O)[O-])[C@H](O)C(F)F 17484499 572106710 /nfs/dbraw/zinc/10/67/10/572106710.db2.gz FMOIBEPAUFBDLF-GSVOUGTGSA-N -1 0 168.139 0.723 10 0 ACAERM CC[C@H]1C[C@H]1n1c([O-])cc(=O)[nH]c1=O 234053916 572106990 /nfs/dbraw/zinc/10/69/90/572106990.db2.gz OHJWUDXZKIRAIQ-NTSWFWBYSA-N -1 0 196.206 0.253 10 0 ACAERM CCC(=O)C[C@](C)(O)C(=O)[O-] 17536061 572107111 /nfs/dbraw/zinc/10/71/11/572107111.db2.gz FZMBNMCZXPWFQM-ZETCQYMHSA-N -1 0 160.169 0.191 10 0 ACAERM CCC(=O)OC(C)(C)C(=O)[O-] 17537192 572107188 /nfs/dbraw/zinc/10/71/88/572107188.db2.gz QSYMAHGZTBDGHH-UHFFFAOYSA-N -1 0 160.169 0.803 10 0 ACAERM C[C@@H](CSCCC(=O)[O-])C(N)=O 37226709 572107538 /nfs/dbraw/zinc/10/75/38/572107538.db2.gz ZXQUVMCFKJFZGS-YFKPBYRVSA-N -1 0 191.252 0.316 10 0 ACAERM CC(C)(COC(N)=O)C(=O)[O-] 17551159 572108146 /nfs/dbraw/zinc/10/81/46/572108146.db2.gz DHQHUIUSPUWBPQ-UHFFFAOYSA-N -1 0 161.157 0.193 10 0 ACAERM CCC(=O)C[C@@](C)(O)C(=O)[O-] 17536059 572107920 /nfs/dbraw/zinc/10/79/20/572107920.db2.gz FZMBNMCZXPWFQM-SSDOTTSWSA-N -1 0 160.169 0.191 10 0 ACAERM CNC(=O)OC(C)(C)C(=O)[O-] 17537265 572108043 /nfs/dbraw/zinc/10/80/43/572108043.db2.gz HLORYGQGYQFXIK-UHFFFAOYSA-N -1 0 161.157 0.206 10 0 ACAERM CC(C)(CCC(=O)[O-])C(N)=O 17550312 572108117 /nfs/dbraw/zinc/10/81/17/572108117.db2.gz RNQKQMCDVIBJMV-UHFFFAOYSA-N -1 0 159.185 0.363 10 0 ACAERM CO[C@@H](C(=O)[O-])C(C)(C)OC 17577782 572108340 /nfs/dbraw/zinc/10/83/40/572108340.db2.gz DMOXWQULGPHEEN-YFKPBYRVSA-N -1 0 162.185 0.511 10 0 ACAERM C=C1OCC[S@@](=O)C1C(=O)[O-] 34773646 572108535 /nfs/dbraw/zinc/10/85/35/572108535.db2.gz ZATLARIPIANZMO-NSHDSACASA-N -1 0 176.193 0.081 10 0 ACAERM C[C@H](SC[C@H](C)C(N)=O)C(=O)[O-] 37226705 572108664 /nfs/dbraw/zinc/10/86/64/572108664.db2.gz QAJZEPRRRTXJBM-WHFBIAKZSA-N -1 0 191.252 0.314 10 0 ACAERM CC(C)(NCC(F)F)C(=O)[O-] 17550068 572108680 /nfs/dbraw/zinc/10/86/80/572108680.db2.gz ZXVMSKYWLMZIES-UHFFFAOYSA-N -1 0 167.155 0.704 10 0 ACAERM C[C@@H](CS[C@H](C)C(=O)[O-])C(N)=O 37226707 572108719 /nfs/dbraw/zinc/10/87/19/572108719.db2.gz QAJZEPRRRTXJBM-CRCLSJGQSA-N -1 0 191.252 0.314 10 0 ACAERM Cc1ccc(NS(=O)(=O)[O-])nc1 34770695 572108918 /nfs/dbraw/zinc/10/89/18/572108918.db2.gz UTBZKYYKSJOVLL-UHFFFAOYSA-N -1 0 188.208 0.605 10 0 ACAERM C=C1OCC[S@](=O)C1C(=O)[O-] 34773644 572108852 /nfs/dbraw/zinc/10/88/52/572108852.db2.gz ZATLARIPIANZMO-LLVKDONJSA-N -1 0 176.193 0.081 10 0 ACAERM CC(C)OC[C@@](C)(O)C(=O)[O-] 17549950 572109300 /nfs/dbraw/zinc/10/93/00/572109300.db2.gz DCXVUURBGQDNKB-SSDOTTSWSA-N -1 0 162.185 0.247 10 0 ACAERM C[C@H](CS[C@H](C)C(=O)[O-])C(N)=O 37226708 572109352 /nfs/dbraw/zinc/10/93/52/572109352.db2.gz QAJZEPRRRTXJBM-RFZPGFLSSA-N -1 0 191.252 0.314 10 0 ACAERM CC(=O)OC[C@](C)(F)C(=O)[O-] 17551410 572109807 /nfs/dbraw/zinc/10/98/07/572109807.db2.gz SIQFGHBGOLGBOI-LURJTMIESA-N -1 0 164.132 0.362 10 0 ACAERM C[C@H](CS[C@@H](C)C(=O)[O-])C(N)=O 37226706 572109873 /nfs/dbraw/zinc/10/98/73/572109873.db2.gz QAJZEPRRRTXJBM-UHNVWZDZSA-N -1 0 191.252 0.314 10 0 ACAERM CC(=O)OC[C@@](C)(F)C(=O)[O-] 17551408 572110048 /nfs/dbraw/zinc/11/00/48/572110048.db2.gz SIQFGHBGOLGBOI-ZCFIWIBFSA-N -1 0 164.132 0.362 10 0 ACAERM C[C@@H]1CC=NN1CCC(=O)[O-] 34925046 572110416 /nfs/dbraw/zinc/11/04/16/572110416.db2.gz UCFAKBNZRZZHJK-ZCFIWIBFSA-N -1 0 156.185 0.541 10 0 ACAERM CC(C)[C@@H](O)COCC(=O)[O-] 300940523 572110924 /nfs/dbraw/zinc/11/09/24/572110924.db2.gz XRNLRDGMNIKOAQ-LURJTMIESA-N -1 0 162.185 0.105 10 0 ACAERM C[C@H]1CC=NN1CCC(=O)[O-] 34925047 572111362 /nfs/dbraw/zinc/11/13/62/572111362.db2.gz UCFAKBNZRZZHJK-LURJTMIESA-N -1 0 156.185 0.541 10 0 ACAERM C[C@H]1CC=NN1CC(=O)[O-] 34925045 572111843 /nfs/dbraw/zinc/11/18/43/572111843.db2.gz AMOYIVWYLRNKRP-YFKPBYRVSA-N -1 0 142.158 0.151 10 0 ACAERM CC(=O)CCSc1nccc(=O)[nH]1 37315292 572112408 /nfs/dbraw/zinc/11/24/08/572112408.db2.gz OQEUQONYURTGHJ-UHFFFAOYSA-N -1 0 198.247 0.841 10 0 ACAERM COC(=O)C/C=C(\C)CC(=O)[O-] 215009349 572113391 /nfs/dbraw/zinc/11/33/91/572113391.db2.gz YGFLLBSCZQXQDL-ZZXKWVIFSA-N -1 0 172.180 0.971 10 0 ACAERM C[C@@]([NH3+])(CC[P@@](C)(=O)[O-])C(=O)[O-] 34985120 572113916 /nfs/dbraw/zinc/11/39/16/572113916.db2.gz BGDOUYCSLAVFRE-ZCFIWIBFSA-N -1 0 195.155 0.079 10 0 in-vitro,metabolite ACAERM CC(C)CCN1C(=O)[N-]C(=O)C1=O 34958930 572114778 /nfs/dbraw/zinc/11/47/78/572114778.db2.gz DQFNWNZRDWMTCK-UHFFFAOYSA-N -1 0 184.195 0.111 10 0 ACAERM NOc1ccccc1C(=O)[O-] 34950401 572115174 /nfs/dbraw/zinc/11/51/74/572115174.db2.gz NBGAYCYFNGPNPV-UHFFFAOYSA-N -1 0 153.137 0.637 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N1CCOC1=O 34958982 572115306 /nfs/dbraw/zinc/11/53/06/572115306.db2.gz JXCVERSAALCMAZ-LURJTMIESA-N -1 0 187.195 0.548 10 0 ACAERM O=C([O-])[C@@H](C1CC1)C1COC1 17760446 572115644 /nfs/dbraw/zinc/11/56/44/572115644.db2.gz CJEFTGFGZJGEQY-ZETCQYMHSA-N -1 0 156.181 0.744 10 0 ACAERM C[C@@H](Cc1cn(C)nn1)[C@@H](C)C(=O)[O-] 235144356 572116587 /nfs/dbraw/zinc/11/65/87/572116587.db2.gz KRNOTJOPANPGJI-NKWVEPMBSA-N -1 0 197.238 0.714 10 0 ACAERM C[C@@H](Cc1cn(C)nn1)[C@H](C)C(=O)[O-] 235144644 572116737 /nfs/dbraw/zinc/11/67/37/572116737.db2.gz KRNOTJOPANPGJI-BQBZGAKWSA-N -1 0 197.238 0.714 10 0 ACAERM O=CN[C@H](Cc1ccsc1)C(=O)[O-] 69552897 572117130 /nfs/dbraw/zinc/11/71/30/572117130.db2.gz KKUSXDCMDBFZML-SSDOTTSWSA-N -1 0 199.231 0.490 10 0 ACAERM CN/C(C)=C\C(=O)[O-] 113610672 572117240 /nfs/dbraw/zinc/11/72/40/572117240.db2.gz HWMJTSDZYMEXDM-ARJAWSKDSA-N -1 0 115.132 0.194 10 0 ACAERM CC[C@H](C)C[C@H](NC=O)C(=O)[O-] 69552982 572117258 /nfs/dbraw/zinc/11/72/58/572117258.db2.gz JBBHRJFAUYEPKB-BQBZGAKWSA-N -1 0 173.212 0.622 10 0 ACAERM O=C([O-])CNC(=O)OCCCl 238607535 572117420 /nfs/dbraw/zinc/11/74/20/572117420.db2.gz GYVGLJAQBNYGJU-UHFFFAOYSA-N -1 0 181.575 0.036 10 0 ACAERM O=CN[C@@H](Cc1ccsc1)C(=O)[O-] 69552895 572117687 /nfs/dbraw/zinc/11/76/87/572117687.db2.gz KKUSXDCMDBFZML-ZETCQYMHSA-N -1 0 199.231 0.490 10 0 ACAERM CC[C@@H](C)C[C@@H](NC=O)C(=O)[O-] 69552983 572117844 /nfs/dbraw/zinc/11/78/44/572117844.db2.gz JBBHRJFAUYEPKB-RNFRBKRXSA-N -1 0 173.212 0.622 10 0 ACAERM CC[C@@H](C)C[C@H](NC=O)C(=O)[O-] 69552978 572117872 /nfs/dbraw/zinc/11/78/72/572117872.db2.gz JBBHRJFAUYEPKB-RQJHMYQMSA-N -1 0 173.212 0.622 10 0 ACAERM Cn1nnc2c(=S)nc([O-])n(C)c21 35075857 572118200 /nfs/dbraw/zinc/11/82/00/572118200.db2.gz XQMLOLBNDZEAOB-UHFFFAOYSA-N -1 0 197.223 0.137 10 0 ACAERM CC[C@H](C)C[C@@H](NC=O)C(=O)[O-] 69552984 572118245 /nfs/dbraw/zinc/11/82/45/572118245.db2.gz JBBHRJFAUYEPKB-NKWVEPMBSA-N -1 0 173.212 0.622 10 0 ACAERM Nc1ccc(C(=O)[O-])c(OCCO)c1 69515852 572118392 /nfs/dbraw/zinc/11/83/92/572118392.db2.gz CBZVQRUHENUACL-UHFFFAOYSA-N -1 0 197.190 0.338 10 0 ACAERM C[C@@H](Cc1nnn(C)n1)[C@H](C)C(=O)[O-] 235147748 572118431 /nfs/dbraw/zinc/11/84/31/572118431.db2.gz KKGOJDGBEFZQPX-WDSKDSINSA-N -1 0 198.226 0.109 10 0 ACAERM CC(C)Cc1n[nH]c(=O)[n-]1 17920449 572119413 /nfs/dbraw/zinc/11/94/13/572119413.db2.gz MIVVBTYQPSDLIX-UHFFFAOYSA-N -1 0 141.174 0.297 10 0 ACAERM C[C@@H](CNC(=O)C(F)F)C(=O)[O-] 235149513 572119564 /nfs/dbraw/zinc/11/95/64/572119564.db2.gz QTRRLJJXJUVSAE-VKHMYHEASA-N -1 0 181.138 0.088 10 0 ACAERM CC[C@@H](NOC(C)C)C(=O)[O-] 393340259 572119682 /nfs/dbraw/zinc/11/96/82/572119682.db2.gz WPWLOMJOELCFCZ-ZCFIWIBFSA-N -1 0 161.201 0.779 10 0 ACAERM O=C([O-])/C=C\CO[C@H]1CCOC1 215076786 572119794 /nfs/dbraw/zinc/11/97/94/572119794.db2.gz VGPKBWOXVARKRX-XRHZSYRXSA-N -1 0 172.180 0.433 10 0 ACAERM CCOC(=O)NC(C)(C)CC(=O)[O-] 82770988 572120034 /nfs/dbraw/zinc/12/00/34/572120034.db2.gz WEORKPJNOOPMQV-UHFFFAOYSA-N -1 0 189.211 0.986 10 0 ACAERM CC[C@H](NOC(C)C)C(=O)[O-] 393340258 572120545 /nfs/dbraw/zinc/12/05/45/572120545.db2.gz WPWLOMJOELCFCZ-LURJTMIESA-N -1 0 161.201 0.779 10 0 ACAERM O=C([O-])c1cnn(CCOC2CC2)c1 711786933 572120682 /nfs/dbraw/zinc/12/06/82/572120682.db2.gz QQBVGQRWTNCUGF-UHFFFAOYSA-N -1 0 196.206 0.760 10 0 ACAERM CCc1nc(CCC(=O)[O-])c[nH]1 71494012 572121255 /nfs/dbraw/zinc/12/12/55/572121255.db2.gz FWXXFVVABHHEEX-UHFFFAOYSA-N -1 0 168.196 0.989 10 0 ACAERM O=C([O-])c1ccn(CCOC2CC2)n1 711787676 572121316 /nfs/dbraw/zinc/12/13/16/572121316.db2.gz VKXIJFSVOMXGMH-UHFFFAOYSA-N -1 0 196.206 0.760 10 0 ACAERM O=C([O-])c1ccnn1CCOC1CC1 711787688 572121511 /nfs/dbraw/zinc/12/15/11/572121511.db2.gz VMGPLSCVISNXCA-UHFFFAOYSA-N -1 0 196.206 0.760 10 0 ACAERM CNCc1nc(CC(=O)[O-])co1 71494464 572121859 /nfs/dbraw/zinc/12/18/59/572121859.db2.gz TUTKPRSLDAGCHL-UHFFFAOYSA-N -1 0 170.168 0.021 10 0 ACAERM CC[C@@]1(C(=O)[O-])CSCC[C@@H]1O 214609098 572122060 /nfs/dbraw/zinc/12/20/60/572122060.db2.gz KMYVDFHZWFCVDF-POYBYMJQSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])c1ncn(CCOC2CC2)n1 711785072 572123884 /nfs/dbraw/zinc/12/38/84/572123884.db2.gz GTQBVKCBSNXZFU-UHFFFAOYSA-N -1 0 197.194 0.155 10 0 ACAERM CC[C@H](C)[C@@H](CC(=O)[O-])NC=O 69603442 572122153 /nfs/dbraw/zinc/12/21/53/572122153.db2.gz FCSDAJLDOKVBMP-NKWVEPMBSA-N -1 0 173.212 0.622 10 0 ACAERM CC[C@@H](C)[C@@H](CC(=O)[O-])NC=O 69603439 572122217 /nfs/dbraw/zinc/12/22/17/572122217.db2.gz FCSDAJLDOKVBMP-RNFRBKRXSA-N -1 0 173.212 0.622 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])c1cccnc1 69603160 572122305 /nfs/dbraw/zinc/12/23/05/572122305.db2.gz WYFGFSWGKSLIAJ-QMMMGPOBSA-N -1 0 194.190 0.343 10 0 ACAERM O=CN[C@@H](CCC(=O)[O-])CC(F)F 69605212 572122336 /nfs/dbraw/zinc/12/23/36/572122336.db2.gz OGXHADGMYCDMAO-YFKPBYRVSA-N -1 0 195.165 0.621 10 0 ACAERM CC(C)ON[C@@H]1CC[C@H]1C(=O)[O-] 393342045 572122370 /nfs/dbraw/zinc/12/23/70/572122370.db2.gz ZHRJKXVAPMHPKB-RNFRBKRXSA-N -1 0 173.212 0.779 10 0 ACAERM Cc1ccc([C@@H](CC(=O)[O-])NC=O)o1 69603079 572122399 /nfs/dbraw/zinc/12/23/99/572122399.db2.gz JPACOQOXMMGQHG-SSDOTTSWSA-N -1 0 197.190 0.850 10 0 ACAERM CC[C@]1(C(=O)[O-])CSCC[C@H]1O 214609155 572122426 /nfs/dbraw/zinc/12/24/26/572122426.db2.gz KMYVDFHZWFCVDF-SVRRBLITSA-N -1 0 190.264 0.965 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])c1ccccn1 69602946 572122577 /nfs/dbraw/zinc/12/25/77/572122577.db2.gz YYBKBBJBXOWQPN-QMMMGPOBSA-N -1 0 194.190 0.343 10 0 ACAERM CC(C)ON[C@@H]1CC[C@@H]1C(=O)[O-] 393342044 572122717 /nfs/dbraw/zinc/12/27/17/572122717.db2.gz ZHRJKXVAPMHPKB-NKWVEPMBSA-N -1 0 173.212 0.779 10 0 ACAERM O=CN[C@H](CC(=O)[O-])c1ccoc1 69603467 572122787 /nfs/dbraw/zinc/12/27/87/572122787.db2.gz JBUUZUJNFYXDDQ-SSDOTTSWSA-N -1 0 183.163 0.541 10 0 ACAERM CC(C)ON[C@H]1CC[C@H]1C(=O)[O-] 393342046 572122828 /nfs/dbraw/zinc/12/28/28/572122828.db2.gz ZHRJKXVAPMHPKB-RQJHMYQMSA-N -1 0 173.212 0.779 10 0 ACAERM O=CN[C@H](CC(=O)[O-])c1ccco1 69602961 572122928 /nfs/dbraw/zinc/12/29/28/572122928.db2.gz OZWZDGZQNCXUEX-ZCFIWIBFSA-N -1 0 183.163 0.541 10 0 ACAERM Cc1ccc([C@H](CC(=O)[O-])NC=O)o1 69603083 572122962 /nfs/dbraw/zinc/12/29/62/572122962.db2.gz JPACOQOXMMGQHG-ZETCQYMHSA-N -1 0 197.190 0.850 10 0 ACAERM CC[C@H](C)[C@H](CC(=O)[O-])NC=O 69603445 572123081 /nfs/dbraw/zinc/12/30/81/572123081.db2.gz FCSDAJLDOKVBMP-BQBZGAKWSA-N -1 0 173.212 0.622 10 0 ACAERM CCc1ccc(C(=O)NCC(=O)[O-])o1 37433567 572123149 /nfs/dbraw/zinc/12/31/49/572123149.db2.gz HADOEAJJGASJLC-UHFFFAOYSA-N -1 0 197.190 0.656 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])C1CCCC1 69603448 572123318 /nfs/dbraw/zinc/12/33/18/572123318.db2.gz VRBAELJSIVWUFM-QMMMGPOBSA-N -1 0 185.223 0.766 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])c1ccoc1 69603499 572123323 /nfs/dbraw/zinc/12/33/23/572123323.db2.gz JBUUZUJNFYXDDQ-ZETCQYMHSA-N -1 0 183.163 0.541 10 0 ACAERM CC(=O)N[C@@H](Cc1ccc[nH]1)C(=O)[O-] 69603680 572123341 /nfs/dbraw/zinc/12/33/41/572123341.db2.gz MIYBIDHDYUWDPE-QMMMGPOBSA-N -1 0 196.206 0.147 10 0 ACAERM O=CN[C@H](CC(=O)[O-])c1cccnc1 69603317 572123352 /nfs/dbraw/zinc/12/33/52/572123352.db2.gz WYFGFSWGKSLIAJ-MRVPVSSYSA-N -1 0 194.190 0.343 10 0 ACAERM O=CN[C@H](CCC(=O)[O-])CC(F)F 69605213 572123363 /nfs/dbraw/zinc/12/33/63/572123363.db2.gz OGXHADGMYCDMAO-RXMQYKEDSA-N -1 0 195.165 0.621 10 0 ACAERM O=CN[C@H](CCC(=O)[O-])CC1CC1 69604905 572123425 /nfs/dbraw/zinc/12/34/25/572123425.db2.gz FYEMTERFBBRGDX-MRVPVSSYSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)N[C@H](Cc1ccc[nH]1)C(=O)[O-] 69603684 572123461 /nfs/dbraw/zinc/12/34/61/572123461.db2.gz MIYBIDHDYUWDPE-MRVPVSSYSA-N -1 0 196.206 0.147 10 0 ACAERM CC(C)ON[C@H]1CC[C@@H]1C(=O)[O-] 393342043 572123667 /nfs/dbraw/zinc/12/36/67/572123667.db2.gz ZHRJKXVAPMHPKB-BQBZGAKWSA-N -1 0 173.212 0.779 10 0 ACAERM CC(C)SC[C@H](NC=O)C(=O)[O-] 69559581 572125504 /nfs/dbraw/zinc/12/55/04/572125504.db2.gz PHPKAMDIJRSOBW-LURJTMIESA-N -1 0 191.252 0.327 10 0 ACAERM O=CN[C@H](CC(=O)[O-])C1CCCC1 69603447 572123753 /nfs/dbraw/zinc/12/37/53/572123753.db2.gz VRBAELJSIVWUFM-MRVPVSSYSA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCSC[C@H]1O 214609692 572123825 /nfs/dbraw/zinc/12/38/25/572123825.db2.gz BSIZDVDVXJHCCT-HTRCEHHLSA-N -1 0 190.264 0.965 10 0 ACAERM CC[C@@H](C)[C@H](CC(=O)[O-])NC=O 69603443 572123863 /nfs/dbraw/zinc/12/38/63/572123863.db2.gz FCSDAJLDOKVBMP-RQJHMYQMSA-N -1 0 173.212 0.622 10 0 ACAERM O=CN[C@@H](CCC(=O)[O-])CC1CC1 69604906 572124053 /nfs/dbraw/zinc/12/40/53/572124053.db2.gz FYEMTERFBBRGDX-QMMMGPOBSA-N -1 0 185.223 0.766 10 0 ACAERM O=CN[C@H](CC(=O)[O-])c1ccccn1 69602945 572124132 /nfs/dbraw/zinc/12/41/32/572124132.db2.gz YYBKBBJBXOWQPN-MRVPVSSYSA-N -1 0 194.190 0.343 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])c1ccncc1 69603352 572124178 /nfs/dbraw/zinc/12/41/78/572124178.db2.gz ZYQQVRKILORSLT-QMMMGPOBSA-N -1 0 194.190 0.343 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])c1ccco1 69602962 572124214 /nfs/dbraw/zinc/12/42/14/572124214.db2.gz OZWZDGZQNCXUEX-LURJTMIESA-N -1 0 183.163 0.541 10 0 ACAERM CC[C@]1(C(=O)[O-])CCSC[C@@H]1O 214609528 572124384 /nfs/dbraw/zinc/12/43/84/572124384.db2.gz BSIZDVDVXJHCCT-XPUUQOCRSA-N -1 0 190.264 0.965 10 0 ACAERM O=CN[C@H](CC(=O)[O-])c1ccncc1 69603350 572124434 /nfs/dbraw/zinc/12/44/34/572124434.db2.gz ZYQQVRKILORSLT-MRVPVSSYSA-N -1 0 194.190 0.343 10 0 ACAERM CCOC(=O)NN=C(C)C(=O)[O-] 327836353 572125641 /nfs/dbraw/zinc/12/56/41/572125641.db2.gz CKKZLIXPFOUFDC-UHFFFAOYSA-N -1 0 174.156 0.193 10 0 ACAERM O=CN[C@@H](CSC(F)F)C(=O)[O-] 69557757 572125748 /nfs/dbraw/zinc/12/57/48/572125748.db2.gz DJERPHYQEKZMOY-VKHMYHEASA-N -1 0 199.178 0.141 10 0 ACAERM CCCSC[C@H](NC=O)C(=O)[O-] 69560528 572125759 /nfs/dbraw/zinc/12/57/59/572125759.db2.gz DFRGPPIENJBWDF-LURJTMIESA-N -1 0 191.252 0.329 10 0 ACAERM O=CN[C@@H](Cc1ccco1)C(=O)[O-] 69554578 572126023 /nfs/dbraw/zinc/12/60/23/572126023.db2.gz WOYHGZRCFLDTCU-ZETCQYMHSA-N -1 0 183.163 0.021 10 0 ACAERM O=CN[C@H](Cc1ccco1)C(=O)[O-] 69554580 572126050 /nfs/dbraw/zinc/12/60/50/572126050.db2.gz WOYHGZRCFLDTCU-SSDOTTSWSA-N -1 0 183.163 0.021 10 0 ACAERM CON(C)C/C=C/C(=O)[O-] 81117984 572127537 /nfs/dbraw/zinc/12/75/37/572127537.db2.gz DLDCSLGOTGLHDY-ONEGZZNKSA-N -1 0 145.158 0.120 10 0 ACAERM O=CN[C@H](CSC(F)F)C(=O)[O-] 69557761 572126570 /nfs/dbraw/zinc/12/65/70/572126570.db2.gz DJERPHYQEKZMOY-GSVOUGTGSA-N -1 0 199.178 0.141 10 0 ACAERM CC(C)SC[C@@H](NC=O)C(=O)[O-] 69559583 572126679 /nfs/dbraw/zinc/12/66/79/572126679.db2.gz PHPKAMDIJRSOBW-ZCFIWIBFSA-N -1 0 191.252 0.327 10 0 ACAERM CON(C)C/C=C\C(=O)[O-] 81117981 572127043 /nfs/dbraw/zinc/12/70/43/572127043.db2.gz DLDCSLGOTGLHDY-ARJAWSKDSA-N -1 0 145.158 0.120 10 0 ACAERM COC[C@@H](C)OCCC(=O)[O-] 69734758 572138749 /nfs/dbraw/zinc/13/87/49/572138749.db2.gz SZTXBAWSRFJSNO-ZCFIWIBFSA-N -1 0 162.185 0.513 10 0 ACAERM CCC[C@@H](C)[C@@](C)(C(N)=O)C(=O)[O-] 300347967 572127208 /nfs/dbraw/zinc/12/72/08/572127208.db2.gz MQEILWMYAFCWRL-MUWHJKNJSA-N -1 0 187.239 0.999 10 0 ACAERM CCCSC[C@@H](NC=O)C(=O)[O-] 69560532 572127402 /nfs/dbraw/zinc/12/74/02/572127402.db2.gz DFRGPPIENJBWDF-ZCFIWIBFSA-N -1 0 191.252 0.329 10 0 ACAERM COC(=O)C=C([O-])c1cc[nH]c1 71496121 572127457 /nfs/dbraw/zinc/12/74/57/572127457.db2.gz VUOWKXQFCVXRGJ-UHFFFAOYSA-N -1 0 167.164 0.761 10 0 ACAERM C[C@H](CC1CC1)NC(=O)/C=C/C(=O)[O-] 69664287 572127903 /nfs/dbraw/zinc/12/79/03/572127903.db2.gz IFRFEZHJKOBLRT-SMMXGFFBSA-N -1 0 197.234 0.932 10 0 ACAERM COC(=O)C(C)=C([O-])c1ccncn1 69639900 572127964 /nfs/dbraw/zinc/12/79/64/572127964.db2.gz QSACQILVEUKNJU-ZCFIWIBFSA-N -1 0 194.190 0.468 10 0 ACAERM C[C@@H](CC1CC1)NC(=O)/C=C/C(=O)[O-] 69664284 572129318 /nfs/dbraw/zinc/12/93/18/572129318.db2.gz IFRFEZHJKOBLRT-KPJROHGDSA-N -1 0 197.234 0.932 10 0 ACAERM COC(=O)C(C)=C([O-])c1ccncn1 69639898 572129476 /nfs/dbraw/zinc/12/94/76/572129476.db2.gz QSACQILVEUKNJU-LURJTMIESA-N -1 0 194.190 0.468 10 0 ACAERM CCC1=C([O-])[C@H](C)OC1=O 18125288 572130003 /nfs/dbraw/zinc/13/00/03/572130003.db2.gz HKIDQWVWVFPWSS-WHFBIAKZSA-N -1 0 142.154 0.527 10 0 ACAERM C[C@H](CC(=O)[O-])N1CCCNC1=O 43323388 572130803 /nfs/dbraw/zinc/13/08/03/572130803.db2.gz XUCYWXMXHBTWJB-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM COCCOc1ccc(C(=O)[O-])nn1 37461753 572131514 /nfs/dbraw/zinc/13/15/14/572131514.db2.gz GYRLSLBSSJWUDT-UHFFFAOYSA-N -1 0 198.178 0.200 10 0 ACAERM CC[C@@H](CC1CC1)NC(=O)C(=O)[O-] 69673988 572133320 /nfs/dbraw/zinc/13/33/20/572133320.db2.gz LXOUVJKEYRKIJV-ZETCQYMHSA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@H](CC1CC1)NC(=O)C(=O)[O-] 69673991 572133396 /nfs/dbraw/zinc/13/33/96/572133396.db2.gz LXOUVJKEYRKIJV-SSDOTTSWSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](CC1CC1)NC(=O)CC(=O)[O-] 69674108 572133752 /nfs/dbraw/zinc/13/37/52/572133752.db2.gz RSISMPIXUXBTRM-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H](CC1CC1)NC(=O)CC(=O)[O-] 69674110 572133972 /nfs/dbraw/zinc/13/39/72/572133972.db2.gz RSISMPIXUXBTRM-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H](CC1CC1)NC(=O)C(=O)[O-] 69673971 572134248 /nfs/dbraw/zinc/13/42/48/572134248.db2.gz VPIBTNAZVQULNK-RXMQYKEDSA-N -1 0 171.196 0.376 10 0 ACAERM CCOC(=O)Cn1cccc1C(=O)[O-] 37472748 572135555 /nfs/dbraw/zinc/13/55/55/572135555.db2.gz VEKDCZGRAAOLMA-UHFFFAOYSA-N -1 0 197.190 0.749 10 0 ACAERM O=C([O-])CCCCn1cnnc1 69732143 572135688 /nfs/dbraw/zinc/13/56/88/572135688.db2.gz JRYHNQJHCAICGI-UHFFFAOYSA-N -1 0 169.184 0.533 10 0 ACAERM CC[C@@H]1C[C@@H]1NC(=O)[C@H](C)C(=O)[O-] 300377027 572136347 /nfs/dbraw/zinc/13/63/47/572136347.db2.gz FFOCRCWOLGUUNC-XVMARJQXSA-N -1 0 185.223 0.622 10 0 ACAERM O=C([O-])CCCCN1CCNC1=O 69731772 572137310 /nfs/dbraw/zinc/13/73/10/572137310.db2.gz YUYQMUSHROUGPP-UHFFFAOYSA-N -1 0 186.211 0.267 10 0 ACAERM COC[C@@H](C)OC(F)(F)C(=O)[O-] 69734763 572139481 /nfs/dbraw/zinc/13/94/81/572139481.db2.gz ZICDFGFCXVKJGQ-SCSAIBSYSA-N -1 0 184.138 0.715 10 0 ACAERM CC(C)N(CCC(=O)[O-])C(N)=O 37473931 572138588 /nfs/dbraw/zinc/13/85/88/572138588.db2.gz AOPAILNMZLXNSX-UHFFFAOYSA-N -1 0 174.200 0.250 10 0 ACAERM COC[C@@H](C)OC/C=C/C(=O)[O-] 69734789 572138812 /nfs/dbraw/zinc/13/88/12/572138812.db2.gz SYUJSONAOTWDIU-KGGZQZJCSA-N -1 0 174.196 0.679 10 0 ACAERM COC[C@H](C)OC(F)(F)C(=O)[O-] 69734761 572139393 /nfs/dbraw/zinc/13/93/93/572139393.db2.gz ZICDFGFCXVKJGQ-BYPYZUCNSA-N -1 0 184.138 0.715 10 0 ACAERM C=CC(=O)N(CC(=O)[O-])[C@H](C)CC 37473858 572139429 /nfs/dbraw/zinc/13/94/29/572139429.db2.gz UGUYCSKALCLTDV-SSDOTTSWSA-N -1 0 185.223 0.884 10 0 ACAERM CCOC(=O)N(CC(=O)[O-])C1CC1 37473961 572140224 /nfs/dbraw/zinc/14/02/24/572140224.db2.gz PBDGUIUCTSOIKK-UHFFFAOYSA-N -1 0 187.195 0.692 10 0 ACAERM COC[C@H](C)OCCC(=O)[O-] 69734755 572140286 /nfs/dbraw/zinc/14/02/86/572140286.db2.gz SZTXBAWSRFJSNO-LURJTMIESA-N -1 0 162.185 0.513 10 0 ACAERM CC[C@@H]1OCC[C@H]1CN/C=C/C(=O)[O-] 300369305 572140437 /nfs/dbraw/zinc/14/04/37/572140437.db2.gz CHYRZPRKVLJEAL-KRALRXKRSA-N -1 0 199.250 0.989 10 0 ACAERM CC[C@@H](C)N(CC(=O)[O-])C(N)=O 37473876 572140662 /nfs/dbraw/zinc/14/06/62/572140662.db2.gz NNKGDLCWDBJSAQ-RXMQYKEDSA-N -1 0 174.200 0.250 10 0 ACAERM C=CC(=O)N(CCC(=O)[O-])C1CC1 37473537 572140830 /nfs/dbraw/zinc/14/08/30/572140830.db2.gz WSIPICAWEJPBAB-UHFFFAOYSA-N -1 0 183.207 0.638 10 0 ACAERM Cc1c([C@H]([NH3+])C(=O)[O-])s[n-]c1=O 35241679 572141263 /nfs/dbraw/zinc/14/12/63/572141263.db2.gz ULEHVEKAYGJNKA-VKHMYHEASA-N -1 0 188.208 0.242 10 0 ACAERM Cc1c([C@@H]([NH3+])C(=O)[O-])s[n-]c1=O 35241681 572141615 /nfs/dbraw/zinc/14/16/15/572141615.db2.gz ULEHVEKAYGJNKA-GSVOUGTGSA-N -1 0 188.208 0.242 10 0 ACAERM CC[C@H](CN(C)Cc1nn[n-]n1)OC 687822207 572144572 /nfs/dbraw/zinc/14/45/72/572144572.db2.gz YLRYANRBACYRSN-SSDOTTSWSA-N -1 0 199.258 0.057 10 0 ACAERM CCOC(=O)CN[C@@H](C)CC(=O)[O-] 37472624 572145032 /nfs/dbraw/zinc/14/50/32/572145032.db2.gz IYELQVWNFVLFGJ-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM CC[C@@H]1C[C@@H]1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] 300380451 572145233 /nfs/dbraw/zinc/14/52/33/572145233.db2.gz MOWSJOCLZBQQGD-XUTVFYLZSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@H](CCC(=O)[O-])N1CCNC1=O 69838527 572145598 /nfs/dbraw/zinc/14/55/98/572145598.db2.gz SRZZVLAWEKYOCU-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM CNC(=O)N[C@@H](C)CCC(=O)[O-] 69838057 572145924 /nfs/dbraw/zinc/14/59/24/572145924.db2.gz INGSXROBIIAWRR-YFKPBYRVSA-N -1 0 174.200 0.169 10 0 ACAERM CNC(=O)N[C@H](C)CCC(=O)[O-] 69838058 572146060 /nfs/dbraw/zinc/14/60/60/572146060.db2.gz INGSXROBIIAWRR-RXMQYKEDSA-N -1 0 174.200 0.169 10 0 ACAERM C[C@@H](CCC(=O)[O-])N1C(=O)C=CC1=O 69838107 572146085 /nfs/dbraw/zinc/14/60/85/572146085.db2.gz ZGRZTZYOOPHGOZ-LURJTMIESA-N -1 0 197.190 0.165 10 0 ACAERM C[C@@H](CCC(=O)[O-])N1CCNC1=O 69838526 572146115 /nfs/dbraw/zinc/14/61/15/572146115.db2.gz SRZZVLAWEKYOCU-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM C[C@H](CCC(=O)[O-])N1C(=O)C=CC1=O 69838108 572146134 /nfs/dbraw/zinc/14/61/34/572146134.db2.gz ZGRZTZYOOPHGOZ-ZCFIWIBFSA-N -1 0 197.190 0.165 10 0 ACAERM C/C=C/C(=O)N[C@@H](C)CCC(=O)[O-] 69837618 572146483 /nfs/dbraw/zinc/14/64/83/572146483.db2.gz RQUZUNJGJSROIR-SDLBARTOSA-N -1 0 185.223 0.932 10 0 ACAERM CC[C@@H]1C[C@@H]1NC(=O)[C@H]1C[C@H]1C(=O)[O-] 300380449 572146587 /nfs/dbraw/zinc/14/65/87/572146587.db2.gz MOWSJOCLZBQQGD-CWKFCGSDSA-N -1 0 197.234 0.622 10 0 ACAERM CCOC(=O)CNCCCC(=O)[O-] 37472620 572146651 /nfs/dbraw/zinc/14/66/51/572146651.db2.gz ZEJPYNDKVQYCSS-UHFFFAOYSA-N -1 0 189.211 0.004 10 0 ACAERM O=C([O-])[C@H]1C[C@@H](c2ccccc2)NN1 26505232 572147589 /nfs/dbraw/zinc/14/75/89/572147589.db2.gz CJULKCJOLXMTOY-DTWKUNHWSA-N -1 0 192.218 0.679 10 0 ACAERM CC[C@@H]1C[C@@H]1NC(=O)[C@H]1C[C@@H]1C(=O)[O-] 300380450 572146850 /nfs/dbraw/zinc/14/68/50/572146850.db2.gz MOWSJOCLZBQQGD-KVPKETBZSA-N -1 0 197.234 0.622 10 0 ACAERM CCOC(=O)CN[C@H](C)CC(=O)[O-] 37472625 572146911 /nfs/dbraw/zinc/14/69/11/572146911.db2.gz IYELQVWNFVLFGJ-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM C=CC(=O)N[C@H](C)CCC(=O)[O-] 69837790 572147049 /nfs/dbraw/zinc/14/70/49/572147049.db2.gz OXLNZZZZOSLWKS-ZCFIWIBFSA-N -1 0 171.196 0.542 10 0 ACAERM CCOC(=O)N[C@@H](C)CCC(=O)[O-] 69837954 572147071 /nfs/dbraw/zinc/14/70/71/572147071.db2.gz IHTOKTBLGXZCDD-LURJTMIESA-N -1 0 189.211 0.986 10 0 ACAERM C/C=C/C(=O)N[C@H](C)CCC(=O)[O-] 69837619 572147077 /nfs/dbraw/zinc/14/70/77/572147077.db2.gz RQUZUNJGJSROIR-KGGZQZJCSA-N -1 0 185.223 0.932 10 0 ACAERM C=CC(=O)N[C@@H](C)CCC(=O)[O-] 69837788 572147416 /nfs/dbraw/zinc/14/74/16/572147416.db2.gz OXLNZZZZOSLWKS-LURJTMIESA-N -1 0 171.196 0.542 10 0 ACAERM O=C([O-])[C@@H]1C[C@H](c2ccccc2)NN1 26505237 572147522 /nfs/dbraw/zinc/14/75/22/572147522.db2.gz CJULKCJOLXMTOY-BDAKNGLRSA-N -1 0 192.218 0.679 10 0 ACAERM CCOC(=O)N[C@H](C)CCC(=O)[O-] 69837956 572147560 /nfs/dbraw/zinc/14/75/60/572147560.db2.gz IHTOKTBLGXZCDD-ZCFIWIBFSA-N -1 0 189.211 0.986 10 0 ACAERM O=C1O[C@@H](c2ccccc2)C([O-])=C1O 18269564 572147758 /nfs/dbraw/zinc/14/77/58/572147758.db2.gz NHZUUAGWPBPANW-IUCAKERBSA-N -1 0 192.170 0.215 10 0 ACAERM CC[C@@H](C)N(CC#N)CC(=O)[O-] 37474781 572147918 /nfs/dbraw/zinc/14/79/18/572147918.db2.gz JNMJFDKKGHDEQD-SSDOTTSWSA-N -1 0 170.212 0.695 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H](c2ccccc2)NN1 26505228 572148045 /nfs/dbraw/zinc/14/80/45/572148045.db2.gz CJULKCJOLXMTOY-IUCAKERBSA-N -1 0 192.218 0.679 10 0 ACAERM C[C@@H](CCC(=O)[O-])n1cnnc1 69838642 572149963 /nfs/dbraw/zinc/14/99/63/572149963.db2.gz FVWDFAFKVVOECH-LURJTMIESA-N -1 0 169.184 0.704 10 0 ACAERM C[C@H](CCC(=O)[O-])n1cnnc1 69838643 572150042 /nfs/dbraw/zinc/15/00/42/572150042.db2.gz FVWDFAFKVVOECH-ZCFIWIBFSA-N -1 0 169.184 0.704 10 0 ACAERM Cc1[nH]c(=O)c(C)cc1C(=O)[O-] 35288066 572150136 /nfs/dbraw/zinc/15/01/36/572150136.db2.gz XJJDXKPTNUJWMP-UHFFFAOYSA-N -1 0 167.164 0.690 10 0 ACAERM CC[C@@H](O)[C@H](C)CC(=O)[O-] 43369627 572151926 /nfs/dbraw/zinc/15/19/26/572151926.db2.gz LRKNMEKWQUMQQP-PHDIDXHHSA-N -1 0 146.186 0.868 10 0 ACAERM CC[C@H](O)[C@H](C)CC(=O)[O-] 43369626 572152087 /nfs/dbraw/zinc/15/20/87/572152087.db2.gz LRKNMEKWQUMQQP-RITPCOANSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H](O)C1CC1 43369993 572154055 /nfs/dbraw/zinc/15/40/55/572154055.db2.gz CXNBABWPRBCIBA-XRGYYRRGSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@H](O)[C@@H](C)CC(=O)[O-] 43369624 572152859 /nfs/dbraw/zinc/15/28/59/572152859.db2.gz LRKNMEKWQUMQQP-WDSKDSINSA-N -1 0 146.186 0.868 10 0 ACAERM Cc1nc([C@H](C)CC(=O)[O-])no1 82854837 572153728 /nfs/dbraw/zinc/15/37/28/572153728.db2.gz PFCNDLGWWTYYLL-SCSAIBSYSA-N -1 0 170.168 0.956 10 0 ACAERM Cc1nc([C@@H](C)CC(=O)[O-])no1 82854836 572153992 /nfs/dbraw/zinc/15/39/92/572153992.db2.gz PFCNDLGWWTYYLL-BYPYZUCNSA-N -1 0 170.168 0.956 10 0 ACAERM C[C@H](C[C@H](O)C1CC1)C(=O)[O-] 43371058 572154884 /nfs/dbraw/zinc/15/48/84/572154884.db2.gz QGAZBMQBOGGQCR-VDTYLAMSSA-N -1 0 158.197 0.868 10 0 ACAERM COC(=O)C=C([O-])c1ccn(C)c1 71498591 572154946 /nfs/dbraw/zinc/15/49/46/572154946.db2.gz JXTYEQNHIJPTQV-UHFFFAOYSA-N -1 0 181.191 0.771 10 0 ACAERM COC[C@H](C)n1cc(C(=O)[O-])cn1 69902751 572154997 /nfs/dbraw/zinc/15/49/97/572154997.db2.gz VAWRAAVWTHAPPV-LURJTMIESA-N -1 0 184.195 0.789 10 0 ACAERM COC[C@@H](C)n1cc(C(=O)[O-])cn1 69902752 572155191 /nfs/dbraw/zinc/15/51/91/572155191.db2.gz VAWRAAVWTHAPPV-ZCFIWIBFSA-N -1 0 184.195 0.789 10 0 ACAERM C[C@H](C[C@@H](O)C1CC1)C(=O)[O-] 43371062 572156431 /nfs/dbraw/zinc/15/64/31/572156431.db2.gz QGAZBMQBOGGQCR-IYSWYEEDSA-N -1 0 158.197 0.868 10 0 ACAERM COC[C@H](C)[S@@](=O)[C@@H](C)C(=O)[O-] 69905926 572157059 /nfs/dbraw/zinc/15/70/59/572157059.db2.gz REMCZUIGHQQUIJ-WPOIXZHQSA-N -1 0 194.252 0.243 10 0 ACAERM COC[C@H](C)[S@](=O)CCC(=O)[O-] 69905922 572157358 /nfs/dbraw/zinc/15/73/58/572157358.db2.gz AHRCWQISOVLUMB-QTTZVWFDSA-N -1 0 194.252 0.245 10 0 ACAERM COC[C@@H](C)n1nnc(C(=O)[O-])c1C 69906096 572158557 /nfs/dbraw/zinc/15/85/57/572158557.db2.gz JIVRMQXGCKQRFM-RXMQYKEDSA-N -1 0 199.210 0.492 10 0 ACAERM COC[C@H](C)[S@@](=O)CCC(=O)[O-] 69905918 572158684 /nfs/dbraw/zinc/15/86/84/572158684.db2.gz AHRCWQISOVLUMB-PWCHPLFNSA-N -1 0 194.252 0.245 10 0 ACAERM COC[C@@H](C)[S@](=O)CCC(=O)[O-] 69905924 572158835 /nfs/dbraw/zinc/15/88/35/572158835.db2.gz AHRCWQISOVLUMB-INWYIAFRSA-N -1 0 194.252 0.245 10 0 ACAERM COC[C@@H](C)[S@@](=O)[C@@H](C)C(=O)[O-] 69905927 572158838 /nfs/dbraw/zinc/15/88/38/572158838.db2.gz REMCZUIGHQQUIJ-JPOPXJHUSA-N -1 0 194.252 0.243 10 0 ACAERM COC[C@H](C)n1nnc(C(=O)[O-])c1C 69906095 572158893 /nfs/dbraw/zinc/15/88/93/572158893.db2.gz JIVRMQXGCKQRFM-YFKPBYRVSA-N -1 0 199.210 0.492 10 0 ACAERM CN(C(=O)C(=O)[O-])c1ccccn1 35320633 572159016 /nfs/dbraw/zinc/15/90/16/572159016.db2.gz GKHQYZRFCCVRSQ-UHFFFAOYSA-N -1 0 180.163 0.129 10 0 ACAERM CC[C@@H](C(=O)[O-])n1ccc(C(N)=O)n1 82877884 572160175 /nfs/dbraw/zinc/16/01/75/572160175.db2.gz KYDFALAYMCCWIA-LURJTMIESA-N -1 0 197.194 0.018 10 0 ACAERM CCc1cc(C(=O)[O-])n(CCOC)n1 71507689 572160989 /nfs/dbraw/zinc/16/09/89/572160989.db2.gz MERJQQKEWBYAJZ-UHFFFAOYSA-N -1 0 198.222 0.790 10 0 ACAERM CCc1cc(CCC(=O)[O-])n(C)n1 82874783 572161006 /nfs/dbraw/zinc/16/10/06/572161006.db2.gz AZOSCELLQSWCHO-UHFFFAOYSA-N -1 0 182.223 1.000 10 0 ACAERM C[C@@H](CC(=O)[O-])n1ccc(C(N)=O)n1 82877931 572161608 /nfs/dbraw/zinc/16/16/08/572161608.db2.gz DJOZTDGVKMULML-YFKPBYRVSA-N -1 0 197.194 0.018 10 0 ACAERM C[C@H](CC(=O)[O-])n1ccc(C(N)=O)n1 82877933 572161611 /nfs/dbraw/zinc/16/16/11/572161611.db2.gz DJOZTDGVKMULML-RXMQYKEDSA-N -1 0 197.194 0.018 10 0 ACAERM CC[C@H](C(=O)[O-])n1ccc(C(N)=O)n1 82877886 572161981 /nfs/dbraw/zinc/16/19/81/572161981.db2.gz KYDFALAYMCCWIA-ZCFIWIBFSA-N -1 0 197.194 0.018 10 0 ACAERM CCN(CC(=O)[O-])c1nncs1 69965079 572162364 /nfs/dbraw/zinc/16/23/64/572162364.db2.gz OFFPEUDZMFFSKU-UHFFFAOYSA-N -1 0 187.224 0.449 10 0 ACAERM Oc1ccc2onnc2c1 18617294 572162970 /nfs/dbraw/zinc/16/29/70/572162970.db2.gz GAKQRYVEZWMWOT-UHFFFAOYSA-N -1 0 136.110 0.928 10 0 ACAERM CC(C)CC[C@@H](NC=O)C(=O)[O-] 69947528 572162990 /nfs/dbraw/zinc/16/29/90/572162990.db2.gz LRXAOSANSICFJB-SSDOTTSWSA-N -1 0 173.212 0.622 10 0 ACAERM CCc1cc(C(=O)[O-])nn1CCOC 71507690 572163316 /nfs/dbraw/zinc/16/33/16/572163316.db2.gz GEMUVSCQMXEPDG-UHFFFAOYSA-N -1 0 198.222 0.790 10 0 ACAERM O=C([O-])CNC(=O)OCc1ccco1 71507783 572163461 /nfs/dbraw/zinc/16/34/61/572163461.db2.gz CKWPQCKNTBGYHZ-UHFFFAOYSA-N -1 0 199.162 0.590 10 0 ACAERM Oc1ccc2nnoc2c1 18615201 572163858 /nfs/dbraw/zinc/16/38/58/572163858.db2.gz NZASMCFENVOBFK-UHFFFAOYSA-N -1 0 136.110 0.928 10 0 ACAERM CC(C)CC[C@H](NC=O)C(=O)[O-] 69947527 572163981 /nfs/dbraw/zinc/16/39/81/572163981.db2.gz LRXAOSANSICFJB-ZETCQYMHSA-N -1 0 173.212 0.622 10 0 ACAERM O=C([O-])CN(c1nncs1)C1CC1 69965066 572164434 /nfs/dbraw/zinc/16/44/34/572164434.db2.gz LNXAVJULSLXOEJ-UHFFFAOYSA-N -1 0 199.235 0.592 10 0 ACAERM CC[C@](C)(OC(C)=O)C(=O)[O-] 18684828 572165755 /nfs/dbraw/zinc/16/57/55/572165755.db2.gz IWLSSGJGHVYXTK-ZETCQYMHSA-N -1 0 160.169 0.803 10 0 ACAERM CC[C@@](O)(CC(C)=O)C(=O)[O-] 18683293 572165902 /nfs/dbraw/zinc/16/59/02/572165902.db2.gz VAEWBAYSDGGYSG-SSDOTTSWSA-N -1 0 160.169 0.191 10 0 ACAERM CCn1cc(CCCC(=O)[O-])nn1 82018190 572166956 /nfs/dbraw/zinc/16/69/56/572166956.db2.gz CDIUYXOHRGAZEI-UHFFFAOYSA-N -1 0 183.211 0.705 10 0 ACAERM O=c1nc([C@@H]2C[C@H]3CC[C@@H]2O3)[n-]o1 69975814 572167005 /nfs/dbraw/zinc/16/70/05/572167005.db2.gz CIRMXONJQISYEE-PBXRRBTRSA-N -1 0 182.179 0.810 10 0 ACAERM NN=c1[n-]c([C@H]2C[C@H]3CC[C@@H]2O3)no1 69976172 572167166 /nfs/dbraw/zinc/16/71/66/572167166.db2.gz FWWZTBJYKYXFJN-SRQIZXRXSA-N -1 0 196.210 0.390 10 0 ACAERM CC[C@](O)(CC(C)=O)C(=O)[O-] 18683295 572167537 /nfs/dbraw/zinc/16/75/37/572167537.db2.gz VAEWBAYSDGGYSG-ZETCQYMHSA-N -1 0 160.169 0.191 10 0 ACAERM CC[C@@](C)(OC(C)=O)C(=O)[O-] 18684826 572167539 /nfs/dbraw/zinc/16/75/39/572167539.db2.gz IWLSSGJGHVYXTK-SSDOTTSWSA-N -1 0 160.169 0.803 10 0 ACAERM NN=c1[n-]c([C@@H]2C[C@H]3CC[C@@H]2O3)no1 69976168 572167675 /nfs/dbraw/zinc/16/76/75/572167675.db2.gz FWWZTBJYKYXFJN-PBXRRBTRSA-N -1 0 196.210 0.390 10 0 ACAERM O=c1nc([C@H]2C[C@H]3CC[C@@H]2O3)[n-]o1 69975817 572167736 /nfs/dbraw/zinc/16/77/36/572167736.db2.gz CIRMXONJQISYEE-SRQIZXRXSA-N -1 0 182.179 0.810 10 0 ACAERM CC[C@@H](C)[C@](C)(NC=O)C(=O)[O-] 393346326 572168231 /nfs/dbraw/zinc/16/82/31/572168231.db2.gz CRGWTSRABYVKOV-SVRRBLITSA-N -1 0 173.212 0.622 10 0 ACAERM C[C@H](NCC(=O)[O-])c1nccn1C 70007530 572170027 /nfs/dbraw/zinc/17/00/27/572170027.db2.gz VEUGPINPFVRYAU-LURJTMIESA-N -1 0 183.211 0.155 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CCOC1=O 35411568 572168581 /nfs/dbraw/zinc/16/85/81/572168581.db2.gz YAKCUZQWYNJLDB-YFKPBYRVSA-N -1 0 173.168 0.302 10 0 ACAERM CC[C@H](C)[C@](C)(NC=O)C(=O)[O-] 393346327 572168835 /nfs/dbraw/zinc/16/88/35/572168835.db2.gz CRGWTSRABYVKOV-XPUUQOCRSA-N -1 0 173.212 0.622 10 0 ACAERM COCCOCC[C@H](C)C(=O)[O-] 70028263 572168921 /nfs/dbraw/zinc/16/89/21/572168921.db2.gz BRWTUJARJVNQNW-ZETCQYMHSA-N -1 0 176.212 0.760 10 0 ACAERM COCCOCC[C@@H](C)C(=O)[O-] 70028267 572169282 /nfs/dbraw/zinc/16/92/82/572169282.db2.gz BRWTUJARJVNQNW-SSDOTTSWSA-N -1 0 176.212 0.760 10 0 ACAERM CCCOCCc1n[n-]c(=O)o1 70030745 572169441 /nfs/dbraw/zinc/16/94/41/572169441.db2.gz HTJUTYCWDHMQMW-UHFFFAOYSA-N -1 0 172.184 0.332 10 0 ACAERM CC[C@H](C)[C@@](C)(NC=O)C(=O)[O-] 393346324 572169461 /nfs/dbraw/zinc/16/94/61/572169461.db2.gz CRGWTSRABYVKOV-POYBYMJQSA-N -1 0 173.212 0.622 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CCCCC1=O 35411562 572169788 /nfs/dbraw/zinc/16/97/88/572169788.db2.gz MLSDXFYOVWDZFI-ZETCQYMHSA-N -1 0 185.223 0.862 10 0 ACAERM C[C@@H](NCC(=O)[O-])c1nccn1C 70007533 572169991 /nfs/dbraw/zinc/16/99/91/572169991.db2.gz VEUGPINPFVRYAU-ZCFIWIBFSA-N -1 0 183.211 0.155 10 0 ACAERM C[C@H](NCC(F)(F)F)C(=O)[O-] 35389114 572170498 /nfs/dbraw/zinc/17/04/98/572170498.db2.gz QEBFYKNPRUONRX-VKHMYHEASA-N -1 0 171.118 0.611 10 0 ACAERM CC[C@H](C(=O)[O-])N1CCCCC1=O 35411563 572170662 /nfs/dbraw/zinc/17/06/62/572170662.db2.gz MLSDXFYOVWDZFI-SSDOTTSWSA-N -1 0 185.223 0.862 10 0 ACAERM C[C@H](N[C@@H](C)c1nccn1C)C(=O)[O-] 70008051 572170949 /nfs/dbraw/zinc/17/09/49/572170949.db2.gz NTGGLWFYZVWSIS-BQBZGAKWSA-N -1 0 197.238 0.544 10 0 ACAERM COc1cc(NCCC(=O)[O-])nn1C 300960379 572171376 /nfs/dbraw/zinc/17/13/76/572171376.db2.gz NLHWUTLBKSSUMB-UHFFFAOYSA-N -1 0 199.210 0.315 10 0 ACAERM C[C@@H](N[C@H](C)c1nccn1C)C(=O)[O-] 70008057 572171667 /nfs/dbraw/zinc/17/16/67/572171667.db2.gz NTGGLWFYZVWSIS-RNFRBKRXSA-N -1 0 197.238 0.544 10 0 ACAERM C[C@H](N[C@H](C)c1nccn1C)C(=O)[O-] 70008053 572172812 /nfs/dbraw/zinc/17/28/12/572172812.db2.gz NTGGLWFYZVWSIS-RQJHMYQMSA-N -1 0 197.238 0.544 10 0 ACAERM O=C([O-])CS(=O)(=O)CCCCF 393346450 572172839 /nfs/dbraw/zinc/17/28/39/572172839.db2.gz DWWUSLFMGPVYGP-UHFFFAOYSA-N -1 0 198.215 0.236 10 0 ACAERM Cn1nncc1CCCCC(=O)[O-] 82951886 572172881 /nfs/dbraw/zinc/17/28/81/572172881.db2.gz PCKREIQPQDKUEO-UHFFFAOYSA-N -1 0 183.211 0.613 10 0 ACAERM C[C@H](N[C@H](C)C(=O)[O-])c1nccn1C 70008056 572173410 /nfs/dbraw/zinc/17/34/10/572173410.db2.gz NTGGLWFYZVWSIS-NKWVEPMBSA-N -1 0 197.238 0.544 10 0 ACAERM C[C@H](c1ccnn1C)N(C)CC(=O)[O-] 235160757 572173481 /nfs/dbraw/zinc/17/34/81/572173481.db2.gz GSQZUYVYEGTKLW-SSDOTTSWSA-N -1 0 197.238 0.498 10 0 ACAERM CCC[C@@H](C)CN1CC(=O)NC1=O 70064670 572174855 /nfs/dbraw/zinc/17/48/55/572174855.db2.gz NIAAAPVMGWTZBB-SSDOTTSWSA-N -1 0 184.239 0.974 10 0 ACAERM CCc1c(C[NH3+])o[n-]c1=O 19048480 572174571 /nfs/dbraw/zinc/17/45/71/572174571.db2.gz DIDDMONHKBKTJX-UHFFFAOYSA-N -1 0 142.158 0.401 10 0 ACAERM CC[C@H](C(=O)[O-])S(=O)(=O)C(C)C 37684803 572174684 /nfs/dbraw/zinc/17/46/84/572174684.db2.gz ZLSAICNOYUQDGF-ZCFIWIBFSA-N -1 0 194.252 0.673 10 0 ACAERM CC[C@H](O)CSCCC(=O)[O-] 37688283 572175388 /nfs/dbraw/zinc/17/53/88/572175388.db2.gz JCHCLZLSYHNCJP-LURJTMIESA-N -1 0 178.253 0.965 10 0 ACAERM CCCCCN1CC(=O)NC1=O 70064645 572175593 /nfs/dbraw/zinc/17/55/93/572175593.db2.gz WKRNEHHARBORLF-UHFFFAOYSA-N -1 0 170.212 0.728 10 0 ACAERM O=C([O-])C(=O)N(CC1CC1)CC1CC1 70064524 572175752 /nfs/dbraw/zinc/17/57/52/572175752.db2.gz DZUUHPGNRNKNLG-UHFFFAOYSA-N -1 0 197.234 0.720 10 0 ACAERM CCC[C@H](C)CN1CC(=O)NC1=O 70064671 572175690 /nfs/dbraw/zinc/17/56/90/572175690.db2.gz NIAAAPVMGWTZBB-ZETCQYMHSA-N -1 0 184.239 0.974 10 0 ACAERM CC(C)S(=O)(=O)[C@H](C)CC(=O)[O-] 37684785 572175865 /nfs/dbraw/zinc/17/58/65/572175865.db2.gz SMHKEWKMASXFFP-ZCFIWIBFSA-N -1 0 194.252 0.673 10 0 ACAERM CC(C)S(=O)(=O)[C@@H](C)CC(=O)[O-] 37684783 572176436 /nfs/dbraw/zinc/17/64/36/572176436.db2.gz SMHKEWKMASXFFP-LURJTMIESA-N -1 0 194.252 0.673 10 0 ACAERM CC[C@@H](O)CSCCC(=O)[O-] 37688284 572176658 /nfs/dbraw/zinc/17/66/58/572176658.db2.gz JCHCLZLSYHNCJP-ZCFIWIBFSA-N -1 0 178.253 0.965 10 0 ACAERM COC(C)(C)CCNC(=O)C(=O)[O-] 711883285 572176744 /nfs/dbraw/zinc/17/67/44/572176744.db2.gz GEAQNJDZTIOHOS-UHFFFAOYSA-N -1 0 189.211 0.002 10 0 ACAERM CC(C)(O)CSCCC(=O)[O-] 37692155 572177733 /nfs/dbraw/zinc/17/77/33/572177733.db2.gz CPUOZTFFYAUWAH-UHFFFAOYSA-N -1 0 178.253 0.965 10 0 ACAERM O=C([O-])c1cncc(OCCCO)c1 70074487 572178957 /nfs/dbraw/zinc/17/89/57/572178957.db2.gz MKFYAJFWWCNEFM-UHFFFAOYSA-N -1 0 197.190 0.541 10 0 ACAERM [S-]c1cocn1 35530573 572179120 /nfs/dbraw/zinc/17/91/20/572179120.db2.gz YSMPHGFIYKJCBK-UHFFFAOYSA-N -1 0 101.130 0.963 10 0 ACAERM CC(C)[S@](=O)CC(=O)[O-] 19092139 572179337 /nfs/dbraw/zinc/17/93/37/572179337.db2.gz PUQXMHMJYYAKOM-VIFPVBQESA-N -1 0 150.199 0.228 10 0 ACAERM CC(C)[S@@](=O)CC(=O)[O-] 19092135 572179947 /nfs/dbraw/zinc/17/99/47/572179947.db2.gz PUQXMHMJYYAKOM-SECBINFHSA-N -1 0 150.199 0.228 10 0 ACAERM Nc1nc(O)c(C(=O)[O-])s1 19201738 572180560 /nfs/dbraw/zinc/18/05/60/572180560.db2.gz JAPBVMFFTSCJDD-UHFFFAOYSA-N -1 0 160.154 0.129 10 0 ACAERM COCC(COC)O[C@@H](F)C(=O)[O-] 388667059 572181219 /nfs/dbraw/zinc/18/12/19/572181219.db2.gz WXPJSIMNAFICCW-ZCFIWIBFSA-N -1 0 196.174 0.045 10 0 ACAERM CC(C)[C@@H](Nc1ccncn1)C(=O)[O-] 43441563 572181525 /nfs/dbraw/zinc/18/15/25/572181525.db2.gz FADNCXXUDSQNRK-MRVPVSSYSA-N -1 0 195.222 0.998 10 0 ACAERM O=C([O-])c1ocnc1Cc1cocn1 84260041 572181526 /nfs/dbraw/zinc/18/15/26/572181526.db2.gz GWRXHRGIXUIPAU-UHFFFAOYSA-N -1 0 194.146 0.952 10 0 ACAERM CC1(C)OCCC1=NOCC(=O)[O-] 328452437 572181703 /nfs/dbraw/zinc/18/17/03/572181703.db2.gz LRDAUKALCVWEBC-UHFFFAOYSA-N -1 0 187.195 0.643 10 0 ACAERM O=C([O-])[C@]1(O)CNc2sccc2C1 84256038 572181938 /nfs/dbraw/zinc/18/19/38/572181938.db2.gz YSSIOCVBRUUBLX-MRVPVSSYSA-N -1 0 199.231 0.532 10 0 ACAERM CC(C)[C@H](Nc1ccncn1)C(=O)[O-] 43441562 572182206 /nfs/dbraw/zinc/18/22/06/572182206.db2.gz FADNCXXUDSQNRK-QMMMGPOBSA-N -1 0 195.222 0.998 10 0 ACAERM CNC(=O)N[C@@](C)(C(=O)[O-])C1CC1 19260068 572182343 /nfs/dbraw/zinc/18/23/43/572182343.db2.gz JYMJVESUNYJMGZ-MRVPVSSYSA-N -1 0 186.211 0.169 10 0 ACAERM O=C([O-])c1nc[nH]c1-c1cccnn1 84260520 572183047 /nfs/dbraw/zinc/18/30/47/572183047.db2.gz YGJBFFDYKBNNFG-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM Nc1sc(C(=O)[O-])c2c1OCO2 84227581 572183064 /nfs/dbraw/zinc/18/30/64/572183064.db2.gz CUJCUPOOVMALGV-UHFFFAOYSA-N -1 0 187.176 0.757 10 0 ACAERM O=C([O-])[C@@]1(O)CNc2sccc2C1 84256041 572183124 /nfs/dbraw/zinc/18/31/24/572183124.db2.gz YSSIOCVBRUUBLX-QMMMGPOBSA-N -1 0 199.231 0.532 10 0 ACAERM NC(=O)CC1(C(=O)[O-])CCCC1 35721663 572183345 /nfs/dbraw/zinc/18/33/45/572183345.db2.gz DCUMCNMDXPYGEN-UHFFFAOYSA-N -1 0 171.196 0.507 10 0 ACAERM C[C@H](NC(=O)C(=O)[O-])c1ccco1 35739912 572183432 /nfs/dbraw/zinc/18/34/32/572183432.db2.gz HOVHBHUZAQZEBA-YFKPBYRVSA-N -1 0 183.163 0.541 10 0 ACAERM CC(C)(CCl)C(=O)NCC(=O)[O-] 146062280 572183484 /nfs/dbraw/zinc/18/34/84/572183484.db2.gz GNDQIVKXJRVQJG-UHFFFAOYSA-N -1 0 193.630 0.452 10 0 ACAERM COC(=O)N=C([O-])OC 35904525 572185949 /nfs/dbraw/zinc/18/59/49/572185949.db2.gz UYXGDZUDCPCVLN-UHFFFAOYSA-N -1 0 133.103 0.109 10 0 ACAERM CCC(C)(C)NC(=O)/C=C/C(=O)[O-] 35721045 572184267 /nfs/dbraw/zinc/18/42/67/572184267.db2.gz HSCHIQLJESIBBI-AATRIKPKSA-N -1 0 185.223 0.932 10 0 ACAERM CC[C@H](OCCCOC)C(=O)[O-] 37746787 572185649 /nfs/dbraw/zinc/18/56/49/572185649.db2.gz HJMCMMIBYVLLLN-ZETCQYMHSA-N -1 0 176.212 0.903 10 0 ACAERM O=C([O-])c1n[nH]c2c1[C@H]1C[C@H]1C2 35874386 572186217 /nfs/dbraw/zinc/18/62/17/572186217.db2.gz UKQFEWRNKWDNBW-IMJSIDKUSA-N -1 0 164.164 0.768 10 0 ACAERM C=CSC[C@H](NC(C)=O)C(=O)[O-] 205601040 572186462 /nfs/dbraw/zinc/18/64/62/572186462.db2.gz BXMHDORXONLAIO-LURJTMIESA-N -1 0 189.236 0.452 10 0 ACAERM CCC[C@H]1C(=O)O[C@H]1C(=O)[O-] 35904552 572186723 /nfs/dbraw/zinc/18/67/23/572186723.db2.gz ZVLIAUCPYASOBX-RFZPGFLSSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@]([NH3+])(C(=O)[O-])c1cccc(O)c1 19485673 572186769 /nfs/dbraw/zinc/18/67/69/572186769.db2.gz SWQQBBFUZXFEDV-SECBINFHSA-N -1 0 181.191 0.651 10 0 ACAERM COC(=O)[C@H](CCC(F)F)C(=O)[O-] 219875266 572186825 /nfs/dbraw/zinc/18/68/25/572186825.db2.gz DUZHRAQKBQRKMX-SCSAIBSYSA-N -1 0 196.149 0.906 10 0 ACAERM COCCCO[C@H](C)C(=O)[O-] 37746749 572186830 /nfs/dbraw/zinc/18/68/30/572186830.db2.gz KDXJMDNWIJRSRO-ZCFIWIBFSA-N -1 0 162.185 0.513 10 0 ACAERM O=C([O-])c1n[nH]c2c1[C@@H]1C[C@@H]1C2 35874385 572187037 /nfs/dbraw/zinc/18/70/37/572187037.db2.gz UKQFEWRNKWDNBW-QWWZWVQMSA-N -1 0 164.164 0.768 10 0 ACAERM COCCCO[C@@H](C)C(=O)[O-] 37746748 572187540 /nfs/dbraw/zinc/18/75/40/572187540.db2.gz KDXJMDNWIJRSRO-LURJTMIESA-N -1 0 162.185 0.513 10 0 ACAERM CC[C@H](NN1CCCCC1)C(=O)[O-] 213928863 572188122 /nfs/dbraw/zinc/18/81/22/572188122.db2.gz YRQADSSWCRGACL-QMMMGPOBSA-N -1 0 186.255 0.840 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1cccc(O)c1 19485671 572187695 /nfs/dbraw/zinc/18/76/95/572187695.db2.gz SWQQBBFUZXFEDV-VIFPVBQESA-N -1 0 181.191 0.651 10 0 ACAERM CC[C@@H](OCCCOC)C(=O)[O-] 37746788 572188127 /nfs/dbraw/zinc/18/81/27/572188127.db2.gz HJMCMMIBYVLLLN-SSDOTTSWSA-N -1 0 176.212 0.903 10 0 ACAERM C[C@@H]1CC(=O)O[C@@]1(C)C(=O)[O-] 35986265 572188256 /nfs/dbraw/zinc/18/82/56/572188256.db2.gz YZSAAFPSSTZXMN-CLZZGJSISA-N -1 0 158.153 0.413 10 0 ACAERM COCCCOCCCC(=O)[O-] 37746752 572188270 /nfs/dbraw/zinc/18/82/70/572188270.db2.gz NOPYXXWIGSJVLV-UHFFFAOYSA-N -1 0 176.212 0.904 10 0 ACAERM C[C@H](C[S@](=O)CC1CC1)C(=O)[O-] 83051901 572188413 /nfs/dbraw/zinc/18/84/13/572188413.db2.gz DGZJZONPCNETRG-SREIQFSDSA-N -1 0 190.264 0.866 10 0 ACAERM CC1=C[C@H](O)[C@H](C(=O)[O-])CC1 35977127 572188442 /nfs/dbraw/zinc/18/84/42/572188442.db2.gz WKFAIVQQAFPEGP-RQJHMYQMSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@@H](C[S@@](=O)CC1CC1)C(=O)[O-] 83051898 572188552 /nfs/dbraw/zinc/18/85/52/572188552.db2.gz DGZJZONPCNETRG-QTTZVWFDSA-N -1 0 190.264 0.866 10 0 ACAERM O=C1CC[C@]2(C(=O)[O-])CCC[C@@H]2O1 35940078 572188681 /nfs/dbraw/zinc/18/86/81/572188681.db2.gz OMFGTHIGZWCRQE-IMTBSYHQSA-N -1 0 184.191 0.947 10 0 ACAERM C[C@H](C[S@@](=O)CC1CC1)C(=O)[O-] 83051899 572188958 /nfs/dbraw/zinc/18/89/58/572188958.db2.gz DGZJZONPCNETRG-INWYIAFRSA-N -1 0 190.264 0.866 10 0 ACAERM C[C@H]1CC[C@@H](NC(=O)C(=O)[O-])[C@@H]1C 83046249 572189264 /nfs/dbraw/zinc/18/92/64/572189264.db2.gz AVHFPZOGRKIEDZ-RRKCRQDMSA-N -1 0 185.223 0.622 10 0 ACAERM CC[C@H]1OCC[C@@H]1C(=O)[N-]C#N 234085585 572189772 /nfs/dbraw/zinc/18/97/72/572189772.db2.gz DNVRQPOARVYPFS-NKWVEPMBSA-N -1 0 168.196 0.399 10 0 ACAERM CON=C/C(=C/C=C\N)C(=O)[O-] 393350006 572189791 /nfs/dbraw/zinc/18/97/91/572189791.db2.gz UJPWEOGXKIVHKN-DUTHAONXSA-N -1 0 170.168 0.102 10 0 ACAERM CCC[C@@H]1C(=O)O[C@H]1C(=O)[O-] 35962215 572190143 /nfs/dbraw/zinc/19/01/43/572190143.db2.gz ZVLIAUCPYASOBX-CRCLSJGQSA-N -1 0 158.153 0.413 10 0 ACAERM CC[C@@](NC=O)(C(=O)[O-])C1CC1 83057903 572190952 /nfs/dbraw/zinc/19/09/52/572190952.db2.gz BDHLKVVITLIEHZ-QMMMGPOBSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H]1CC[C@H](NC(=O)C(=O)[O-])[C@@H]1C 83046246 572190393 /nfs/dbraw/zinc/19/03/93/572190393.db2.gz AVHFPZOGRKIEDZ-XVMARJQXSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@H](C[S@](=O)CC1CC1)C(=O)[O-] 83051900 572190421 /nfs/dbraw/zinc/19/04/21/572190421.db2.gz DGZJZONPCNETRG-PWCHPLFNSA-N -1 0 190.264 0.866 10 0 ACAERM O=C([O-])CONC(=O)C1CCCC1 70184232 572190815 /nfs/dbraw/zinc/19/08/15/572190815.db2.gz PQKPMRWQHYJUFO-UHFFFAOYSA-N -1 0 187.195 0.309 10 0 ACAERM CCCCCC(=O)NOCC(=O)[O-] 70184666 572191014 /nfs/dbraw/zinc/19/10/14/572191014.db2.gz DXHXIJNURVVYFY-UHFFFAOYSA-N -1 0 189.211 0.699 10 0 ACAERM O=C([O-])CONC(=O)[C@@H]1CC=CCC1 70184290 572191543 /nfs/dbraw/zinc/19/15/43/572191543.db2.gz YMWISWLPJITKLC-SSDOTTSWSA-N -1 0 199.206 0.475 10 0 ACAERM CCCCC(=O)NOCC(=O)[O-] 70184665 572191625 /nfs/dbraw/zinc/19/16/25/572191625.db2.gz UFPVUELXJGGXEY-UHFFFAOYSA-N -1 0 175.184 0.309 10 0 ACAERM C=C(/C=C\C(=O)[O-])C(=O)OC 112980708 572191834 /nfs/dbraw/zinc/19/18/34/572191834.db2.gz XDSLRTZKMNSLNV-ARJAWSKDSA-N -1 0 156.137 0.356 10 0 ACAERM CC(C)CC(=O)NOCC(=O)[O-] 70185620 572191941 /nfs/dbraw/zinc/19/19/41/572191941.db2.gz YSICPZXDCHRRBW-UHFFFAOYSA-N -1 0 175.184 0.165 10 0 ACAERM CC(C)(C)C(=O)NOCC(=O)[O-] 70184195 572192580 /nfs/dbraw/zinc/19/25/80/572192580.db2.gz HRYVNFKWCHJKHU-UHFFFAOYSA-N -1 0 175.184 0.165 10 0 ACAERM O=C([O-])CONC(=O)[C@H]1CC=CCC1 70184291 572193067 /nfs/dbraw/zinc/19/30/67/572193067.db2.gz YMWISWLPJITKLC-ZETCQYMHSA-N -1 0 199.206 0.475 10 0 ACAERM CC[C@](NC=O)(C(=O)[O-])C1CC1 83057902 572193096 /nfs/dbraw/zinc/19/30/96/572193096.db2.gz BDHLKVVITLIEHZ-MRVPVSSYSA-N -1 0 171.196 0.376 10 0 ACAERM Cc1nc(CCC(=O)[O-])no1 19682288 572193172 /nfs/dbraw/zinc/19/31/72/572193172.db2.gz GPEGTLAQUKYKNR-UHFFFAOYSA-N -1 0 156.141 0.395 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C[C@@H](C1)C(=O)O2 78196600 572193262 /nfs/dbraw/zinc/19/32/62/572193262.db2.gz NUVGDUNJOUNYEQ-PBXRRBTRSA-N -1 0 170.164 0.413 10 0 ACAERM Cc1ccc(C(=O)NOCC(=O)[O-])o1 70184266 572193314 /nfs/dbraw/zinc/19/33/14/572193314.db2.gz KSDDPMXLMMKXJB-UHFFFAOYSA-N -1 0 199.162 0.334 10 0 ACAERM O=C([O-])CONC(=O)c1ccco1 70184204 572193338 /nfs/dbraw/zinc/19/33/38/572193338.db2.gz IIAUCHPDZSOTJM-UHFFFAOYSA-N -1 0 185.135 0.026 10 0 ACAERM CONCCCCCC(=O)[O-] 83099471 572193790 /nfs/dbraw/zinc/19/37/90/572193790.db2.gz MWZUQGMUMURCJI-UHFFFAOYSA-N -1 0 161.201 0.782 10 0 ACAERM C[C@@H](CCC(=O)[O-])N1C(=O)CCC1=O 70191514 572193881 /nfs/dbraw/zinc/19/38/81/572193881.db2.gz PCUKOQDCOSAXMP-LURJTMIESA-N -1 0 199.206 0.389 10 0 ACAERM C[C@@H](CCC(=O)[O-])N1CCOC1=O 70191519 572194039 /nfs/dbraw/zinc/19/40/39/572194039.db2.gz FBMOIXBFQWIQDN-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM C[C@H](CCC(=O)[O-])N1CCCC1=O 70191512 572194100 /nfs/dbraw/zinc/19/41/00/572194100.db2.gz FGAZECBCZFMUQD-SSDOTTSWSA-N -1 0 185.223 0.862 10 0 ACAERM C[C@H](CCC(=O)[O-])N1C(=O)CCC1=O 70191516 572194109 /nfs/dbraw/zinc/19/41/09/572194109.db2.gz PCUKOQDCOSAXMP-ZCFIWIBFSA-N -1 0 199.206 0.389 10 0 ACAERM CONC(=O)C[C@H](C)CC(=O)[O-] 83099211 572194267 /nfs/dbraw/zinc/19/42/67/572194267.db2.gz MWLCLYPUFCGWHL-YFKPBYRVSA-N -1 0 175.184 0.165 10 0 ACAERM COC[C@@H](C)O[C@@H](C)C(=O)[O-] 70204093 572194697 /nfs/dbraw/zinc/19/46/97/572194697.db2.gz ZUTDFFRCHGNSPG-RITPCOANSA-N -1 0 162.185 0.511 10 0 ACAERM COC[C@H](C)O[C@H](C)C(=O)[O-] 70204095 572194700 /nfs/dbraw/zinc/19/47/00/572194700.db2.gz ZUTDFFRCHGNSPG-NTSWFWBYSA-N -1 0 162.185 0.511 10 0 ACAERM CONC(=O)CC(C)(C)CC(=O)[O-] 83099186 572194827 /nfs/dbraw/zinc/19/48/27/572194827.db2.gz RFBLCWCGHGKKPX-UHFFFAOYSA-N -1 0 189.211 0.555 10 0 ACAERM CONC(=O)CCCCC(=O)[O-] 83099210 572194854 /nfs/dbraw/zinc/19/48/54/572194854.db2.gz CADXOHVGOLGWRT-UHFFFAOYSA-N -1 0 175.184 0.309 10 0 ACAERM CONC(=O)C[C@@H](C)CC(=O)[O-] 83099212 572195152 /nfs/dbraw/zinc/19/51/52/572195152.db2.gz MWLCLYPUFCGWHL-RXMQYKEDSA-N -1 0 175.184 0.165 10 0 ACAERM COC[C@@H](C)OCCCC(=O)[O-] 70204084 572195487 /nfs/dbraw/zinc/19/54/87/572195487.db2.gz ZGBMENGKTNPZQB-SSDOTTSWSA-N -1 0 176.212 0.903 10 0 ACAERM C[C@@H](CCC(=O)[O-])N1CCCC1=O 70191510 572195614 /nfs/dbraw/zinc/19/56/14/572195614.db2.gz FGAZECBCZFMUQD-ZETCQYMHSA-N -1 0 185.223 0.862 10 0 ACAERM CC[C@](O)(C1CC1)S(=O)(=O)[O-] 234089778 572195775 /nfs/dbraw/zinc/19/57/75/572195775.db2.gz BEXDNKWWOKEEOT-ZCFIWIBFSA-N -1 0 180.225 0.383 10 0 ACAERM COC[C@H](C)OCCCC(=O)[O-] 70204082 572195862 /nfs/dbraw/zinc/19/58/62/572195862.db2.gz ZGBMENGKTNPZQB-ZETCQYMHSA-N -1 0 176.212 0.903 10 0 ACAERM COC[C@@H](C)O[C@H](C)C(=O)[O-] 70204097 572195874 /nfs/dbraw/zinc/19/58/74/572195874.db2.gz ZUTDFFRCHGNSPG-PHDIDXHHSA-N -1 0 162.185 0.511 10 0 ACAERM CC(C)=CCNC(=O)[C@H]1C[C@@H]1C(=O)[O-] 228993424 572195949 /nfs/dbraw/zinc/19/59/49/572195949.db2.gz FNAHZXRDEPAFOP-YUMQZZPRSA-N -1 0 197.234 0.790 10 0 ACAERM C[C@H](CCC(=O)[O-])N1CCOC1=O 70191520 572196120 /nfs/dbraw/zinc/19/61/20/572196120.db2.gz FBMOIXBFQWIQDN-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM COC[C@H](C)O[C@@H](C)C(=O)[O-] 70204091 572196287 /nfs/dbraw/zinc/19/62/87/572196287.db2.gz ZUTDFFRCHGNSPG-WDSKDSINSA-N -1 0 162.185 0.511 10 0 ACAERM Cc1cc2[nH]c(C(=O)[O-])cc2c(=O)[nH]1 19772544 572197169 /nfs/dbraw/zinc/19/71/69/572197169.db2.gz QVGPFTJRXFHGRW-UHFFFAOYSA-N -1 0 192.174 0.863 10 0 ACAERM CCOCCn1nccc1C(=O)[O-] 70210962 572197670 /nfs/dbraw/zinc/19/76/70/572197670.db2.gz OLDQNPAXOCJGLI-UHFFFAOYSA-N -1 0 184.195 0.618 10 0 ACAERM CC(=O)C1(C(=O)[O-])CCC1 38861087 572197810 /nfs/dbraw/zinc/19/78/10/572197810.db2.gz UEGRELUVIIQPMJ-UHFFFAOYSA-N -1 0 142.154 0.830 10 0 ACAERM C[C@H](NC(=O)C(=O)[O-])c1ccncc1 43531635 572198503 /nfs/dbraw/zinc/19/85/03/572198503.db2.gz SKXIHSZQPHHZQM-LURJTMIESA-N -1 0 194.190 0.343 10 0 ACAERM CC1=CN(CC(=O)[O-])C(=O)CS1 36220421 572198670 /nfs/dbraw/zinc/19/86/70/572198670.db2.gz RGIQRHQWHZNPDE-UHFFFAOYSA-N -1 0 187.220 0.508 10 0 ACAERM CC1=CSCC(=O)N1CC(=O)[O-] 36220418 572199174 /nfs/dbraw/zinc/19/91/74/572199174.db2.gz GRPPYERSFSPOCT-UHFFFAOYSA-N -1 0 187.220 0.508 10 0 ACAERM CCc1nnc(CCC(=O)[O-])o1 19780297 572200148 /nfs/dbraw/zinc/20/01/48/572200148.db2.gz GRSZOCZYFBAMSJ-UHFFFAOYSA-N -1 0 170.168 0.649 10 0 ACAERM O=C([O-])c1cc2ncoc2[nH]1 140320907 572200527 /nfs/dbraw/zinc/20/05/27/572200527.db2.gz KIOVMBXILNWHIY-UHFFFAOYSA-N -1 0 152.109 0.854 10 0 ACAERM O=C([O-])C[C@H](O)[C@@H]1CCSC1 83272567 572202264 /nfs/dbraw/zinc/20/22/64/572202264.db2.gz YPPCKBOTOZSUPS-RITPCOANSA-N -1 0 176.237 0.575 10 0 ACAERM CC[C@H]1OCC[C@@H]1C(=O)[N-]OC 234094848 572203137 /nfs/dbraw/zinc/20/31/37/572203137.db2.gz GUXIPNBPZMZTFM-NKWVEPMBSA-N -1 0 173.212 0.479 10 0 ACAERM C/C=C\C[C@@](C)(C(=O)[O-])C(=O)NC 393351289 572203854 /nfs/dbraw/zinc/20/38/54/572203854.db2.gz UNIWXCHXYGERMM-XRVBUDJMSA-N -1 0 185.223 0.790 10 0 ACAERM C[C@@H](Oc1cccnc1N)C(=O)[O-] 43623517 572206192 /nfs/dbraw/zinc/20/61/92/572206192.db2.gz QULQWLJOANPIAF-RXMQYKEDSA-N -1 0 182.179 0.516 10 0 ACAERM C[C@H](Oc1cccnc1N)C(=O)[O-] 43623515 572204734 /nfs/dbraw/zinc/20/47/34/572204734.db2.gz QULQWLJOANPIAF-YFKPBYRVSA-N -1 0 182.179 0.516 10 0 ACAERM C/C=C\C[C@](C)(C(=O)[O-])C(=O)NC 393351288 572205051 /nfs/dbraw/zinc/20/50/51/572205051.db2.gz UNIWXCHXYGERMM-WBSSQXGSSA-N -1 0 185.223 0.790 10 0 ACAERM CN(CC(=O)[O-])c1ccc(N)nc1 19952599 572206720 /nfs/dbraw/zinc/20/67/20/572206720.db2.gz FKNUXIKSPOMLNE-UHFFFAOYSA-N -1 0 181.195 0.185 10 0 ACAERM C[C@H]1[C@@H]2CC(=O)[C@@H](C2)[C@@H]1C(=O)[O-] 36404294 572206764 /nfs/dbraw/zinc/20/67/64/572206764.db2.gz ZPXJBAQVSQWOSW-LZCNBPATSA-N -1 0 168.192 0.932 10 0 ACAERM C[C@@](CN(F)F)(C(=O)[O-])N(F)F 393353765 572207223 /nfs/dbraw/zinc/20/72/23/572207223.db2.gz DXPDBGHDURSIDJ-SCSAIBSYSA-N -1 0 190.096 0.972 10 0 ACAERM C[NH2+][C@H](c1ccc[nH]1)P(=O)([O-])[O-] 36404647 572207184 /nfs/dbraw/zinc/20/71/84/572207184.db2.gz IJTSFDZTJFYQLZ-LURJTMIESA-N -1 0 190.139 0.410 10 0 ACAERM O=CNc1nc(/C=C\C(=O)[O-])cs1 36404822 572207488 /nfs/dbraw/zinc/20/74/88/572207488.db2.gz NARIRPIRHOVBPK-UPHRSURJSA-N -1 0 198.203 0.809 10 0 ACAERM CCONC(=O)/C(C)=C(\C)C(=O)[O-] 212887479 572207555 /nfs/dbraw/zinc/20/75/55/572207555.db2.gz BBFKLOLUWAWWEW-AATRIKPKSA-N -1 0 187.195 0.475 10 0 ACAERM O=C([O-])N1CC[C@H](F)C1 146854852 572207709 /nfs/dbraw/zinc/20/77/09/572207709.db2.gz YCWSUIJJEJMNJP-BYPYZUCNSA-N -1 0 133.122 0.708 10 0 ACAERM C[C@H](NC(=O)NC(C)(C)C)C(=O)[O-] 19978677 572208777 /nfs/dbraw/zinc/20/87/77/572208777.db2.gz MVQFJXNTGILWCG-YFKPBYRVSA-N -1 0 188.227 0.557 10 0 ACAERM C=C1C(=O)[N-]C(=O)N1C(C)=O 36436808 572208979 /nfs/dbraw/zinc/20/89/79/572208979.db2.gz FSSOJKWGBBFRIE-UHFFFAOYSA-N -1 0 154.125 0.439 10 0 ACAERM CO[P@@](=O)([O-])OC[C@H](C)O 36438012 572209491 /nfs/dbraw/zinc/20/94/91/572209491.db2.gz MMCNKVKULNVOEA-BYPYZUCNSA-N -1 0 170.101 0.131 10 0 ACAERM CC(C)Cc1oc(=O)[nH]c1C(=O)[O-] 36438285 572209565 /nfs/dbraw/zinc/20/95/65/572209565.db2.gz BQOWIVIOLMQZRI-UHFFFAOYSA-N -1 0 185.179 0.865 10 0 ACAERM [NH3+][C@H](C(=O)[O-])C1(C(=O)[O-])CCCC1 36439205 572209667 /nfs/dbraw/zinc/20/96/67/572209667.db2.gz VFXFSRZDPBGGSR-RXMQYKEDSA-N -1 0 187.195 0.043 10 0 ACAERM CC1=NN(CC(=O)[O-])C(=O)CC1 20217985 572210288 /nfs/dbraw/zinc/21/02/88/572210288.db2.gz JGANTPYLXICDCN-UHFFFAOYSA-N -1 0 170.168 0.069 10 0 ACAERM O=C1NNC(=S)Nc2ncccc21 36459370 572210335 /nfs/dbraw/zinc/21/03/35/572210335.db2.gz AIOZRJDQAXVFNK-UHFFFAOYSA-N -1 0 194.219 0.026 10 0 ACAERM Cc1cnnc(C)c1C(=O)[O-] 113642730 572211268 /nfs/dbraw/zinc/21/12/68/572211268.db2.gz PTDHSYXCXUGZEH-UHFFFAOYSA-N -1 0 152.153 0.792 10 0 ACAERM Nn1cc(Cl)c(=S)[nH]c1=O 36459005 572211077 /nfs/dbraw/zinc/21/10/77/572211077.db2.gz LEDUOXUQAVMUBH-UHFFFAOYSA-N -1 0 177.616 0.685 10 0 ACAERM CO[N-]C(=O)COc1cccc(F)c1 70268069 572211563 /nfs/dbraw/zinc/21/15/63/572211563.db2.gz WHPJGKJALJSYRX-UHFFFAOYSA-N -1 0 199.181 0.882 10 0 ACAERM C[C@H](C(=O)[O-])N(C)Cc1ccncn1 83406947 572211609 /nfs/dbraw/zinc/21/16/09/572211609.db2.gz QSEFIFSOPFDXCP-SSDOTTSWSA-N -1 0 195.222 0.382 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)Cc1ccncn1 83406945 572211944 /nfs/dbraw/zinc/21/19/44/572211944.db2.gz QSEFIFSOPFDXCP-ZETCQYMHSA-N -1 0 195.222 0.382 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@@H]2C=C[C@H](O)[C@@H]21 36458798 572212020 /nfs/dbraw/zinc/21/20/20/572212020.db2.gz OPYFVFXSQGSEFQ-NGJRWZKOSA-N -1 0 166.176 0.420 10 0 ACAERM [O-]n1nc2c(n1)CCCC2 36455623 572212273 /nfs/dbraw/zinc/21/22/73/572212273.db2.gz KVIZGFCUUIDMQF-UHFFFAOYSA-N -1 0 139.158 0.394 10 0 ACAERM CC(C)c1nnc(CC(=O)[O-])o1 20222888 572212306 /nfs/dbraw/zinc/21/23/06/572212306.db2.gz OGGMZMOWPMIFON-UHFFFAOYSA-N -1 0 170.168 0.820 10 0 ACAERM C[C@@H]1[C@@H](O)CCC[C@@H]1C(=O)[O-] 196460769 572212695 /nfs/dbraw/zinc/21/26/95/572212695.db2.gz XCFNMYYCIQANNW-ACZMJKKPSA-N -1 0 158.197 0.868 10 0 ACAERM O=NN1CCSC[C@H]1C(=O)[O-] 36472812 572213001 /nfs/dbraw/zinc/21/30/01/572213001.db2.gz LMWRIZCWHDQLQP-BYPYZUCNSA-N -1 0 176.197 0.170 10 0 ACAERM C[C@H]1[C@@H](O)CCC[C@@H]1C(=O)[O-] 196460757 572213649 /nfs/dbraw/zinc/21/36/49/572213649.db2.gz XCFNMYYCIQANNW-VQVTYTSYSA-N -1 0 158.197 0.868 10 0 ACAERM O=NN1CCSC[C@@H]1C(=O)[O-] 36472811 572213775 /nfs/dbraw/zinc/21/37/75/572213775.db2.gz LMWRIZCWHDQLQP-SCSAIBSYSA-N -1 0 176.197 0.170 10 0 ACAERM CCO[N-]C(=O)Cn1nc(C)cc1C 70267291 572214607 /nfs/dbraw/zinc/21/46/07/572214607.db2.gz BLNUDZVKYJWPNK-UHFFFAOYSA-N -1 0 197.238 0.568 10 0 ACAERM C[C@]12C[C@@]1(C(=O)[O-])N1C(=O)C[C@@H]1S2 196474518 572215116 /nfs/dbraw/zinc/21/51/16/572215116.db2.gz ABYWHWXNGXXRGX-GEVIPFJHSA-N -1 0 199.231 0.277 10 0 ACAERM COCCSCC(=O)[N-]OC 70268372 572215182 /nfs/dbraw/zinc/21/51/82/572215182.db2.gz WIBDXPZVLICKTM-UHFFFAOYSA-N -1 0 179.241 0.044 10 0 ACAERM CCO[N-]C(=O)CSCCOC 70268362 572215737 /nfs/dbraw/zinc/21/57/37/572215737.db2.gz LORKTQONKMZLNP-UHFFFAOYSA-N -1 0 193.268 0.434 10 0 ACAERM Cc1cc(=O)c(NCC(=O)[O-])co1 196475168 572216001 /nfs/dbraw/zinc/21/60/01/572216001.db2.gz LLLDJIUNDFBITP-UHFFFAOYSA-N -1 0 183.163 0.445 10 0 ACAERM CCN(CC(=O)[O-])Cc1ccncn1 83411059 572216686 /nfs/dbraw/zinc/21/66/86/572216686.db2.gz SRRZWWOONJZDRJ-UHFFFAOYSA-N -1 0 195.222 0.383 10 0 ACAERM COCCCc1nc(C(=O)[O-])c[nH]1 83440755 572217907 /nfs/dbraw/zinc/21/79/07/572217907.db2.gz RZQONGXEJBGCRG-UHFFFAOYSA-N -1 0 184.195 0.687 10 0 ACAERM CN(CC1CC1)C(=O)/C=C/C(=O)[O-] 37833441 572217954 /nfs/dbraw/zinc/21/79/54/572217954.db2.gz UGLCCKFQOBVSRK-SNAWJCMRSA-N -1 0 183.207 0.496 10 0 ACAERM O=C([O-])CN1CC(OCC(F)F)C1 687922896 572217995 /nfs/dbraw/zinc/21/79/95/572217995.db2.gz PPKJCEKEGYZCSA-UHFFFAOYSA-N -1 0 195.165 0.037 10 0 ACAERM O=C([O-])c1cc(-c2cnco2)[nH]n1 20418290 572218787 /nfs/dbraw/zinc/21/87/87/572218787.db2.gz GBBKLBLEYHEUBZ-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM CCc1ncc(OCC(=O)[O-])cn1 20417296 572218446 /nfs/dbraw/zinc/21/84/46/572218446.db2.gz QQFPTAMBHBQDAH-UHFFFAOYSA-N -1 0 182.179 0.502 10 0 ACAERM Cc1cc(=O)cc(CC(=O)[O-])o1 20417264 572218584 /nfs/dbraw/zinc/21/85/84/572218584.db2.gz SOCCDHRWAXPVOJ-UHFFFAOYSA-N -1 0 168.148 0.575 10 0 ACAERM Cc1ncncc1CC(=O)[O-] 20417536 572218592 /nfs/dbraw/zinc/21/85/92/572218592.db2.gz KEXZOLTVPWZCTQ-UHFFFAOYSA-N -1 0 152.153 0.412 10 0 ACAERM COCCCc1ncc(C(=O)[O-])cn1 83440848 572218624 /nfs/dbraw/zinc/21/86/24/572218624.db2.gz RJVLOEFYOMVUHD-UHFFFAOYSA-N -1 0 196.206 0.754 10 0 ACAERM C=Cn1cc(C(=O)[O-])nn1 687796475 572218830 /nfs/dbraw/zinc/21/88/30/572218830.db2.gz VELUNUWBCVRLQG-UHFFFAOYSA-N -1 0 139.114 0.077 10 0 ACAERM CC(C)Cn1nc(N)cc1C(=O)[O-] 20313991 572219863 /nfs/dbraw/zinc/21/98/63/572219863.db2.gz KJSPXUAWWCFTPK-UHFFFAOYSA-N -1 0 183.211 0.820 10 0 ACAERM CC[C@@H](C)CS(=O)(=O)[O-] 113105048 572220103 /nfs/dbraw/zinc/22/01/03/572220103.db2.gz DPXABRZASYWNOE-RXMQYKEDSA-N -1 0 152.215 0.920 10 0 ACAERM Cn1cc(NC2(C(=O)[O-])CC2)cn1 687822420 572220643 /nfs/dbraw/zinc/22/06/43/572220643.db2.gz JYHOJMVTKANPDC-UHFFFAOYSA-N -1 0 181.195 0.449 10 0 ACAERM O=C([O-])c1n[nH]c(-c2cccnc2)n1 20439980 572221188 /nfs/dbraw/zinc/22/11/88/572221188.db2.gz PLPUKTJHNCGNNG-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1conc1-c1ccncn1 20440916 572221229 /nfs/dbraw/zinc/22/12/29/572221229.db2.gz IVJROFPIACEUFU-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM O=C([O-])CN1CCCCO1 20440281 572221727 /nfs/dbraw/zinc/22/17/27/572221727.db2.gz RFZZINMIBBLFFR-UHFFFAOYSA-N -1 0 145.158 0.098 10 0 ACAERM O=C([O-])c1nonc1-c1ccncc1 20440999 572221730 /nfs/dbraw/zinc/22/17/30/572221730.db2.gz ZGJUBKXRQTUPMX-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM CN(C)Cc1csc(C(=O)[O-])n1 20439911 572221534 /nfs/dbraw/zinc/22/15/34/572221534.db2.gz CMOSAMHFJVPCBF-UHFFFAOYSA-N -1 0 186.236 0.903 10 0 ACAERM O=C([O-])c1nonc1-c1ncccn1 20441015 572223165 /nfs/dbraw/zinc/22/31/65/572223165.db2.gz AEYCSSLAQVROOU-UHFFFAOYSA-N -1 0 192.134 0.225 10 0 ACAERM O=C([O-])c1n[nH]c(-c2ccncc2)n1 20438808 572221649 /nfs/dbraw/zinc/22/16/49/572221649.db2.gz IQJLGMOKXGHQPD-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1nonc1-c1cnccn1 20441019 572221711 /nfs/dbraw/zinc/22/17/11/572221711.db2.gz IDQOHBXTWHCOKZ-UHFFFAOYSA-N -1 0 192.134 0.225 10 0 ACAERM CN(C)c1nc(CC(=O)[O-])cs1 20439852 572221788 /nfs/dbraw/zinc/22/17/88/572221788.db2.gz GLSBCLIRXWIXQC-UHFFFAOYSA-N -1 0 186.236 0.836 10 0 ACAERM O=C([O-])c1conc1-c1ncccn1 20440925 572221824 /nfs/dbraw/zinc/22/18/24/572221824.db2.gz OPBWTFOADPUKTO-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM Cc1nn(C)c(N(C)C)c1C(=O)[O-] 20445933 572221834 /nfs/dbraw/zinc/22/18/34/572221834.db2.gz XIJLPGYALMXRMP-UHFFFAOYSA-N -1 0 183.211 0.493 10 0 ACAERM CN1CCC[C@](C)(C(=O)[O-])C1=O 20441364 572221928 /nfs/dbraw/zinc/22/19/28/572221928.db2.gz OZFDGMYHEFHBCW-QMMMGPOBSA-N -1 0 171.196 0.330 10 0 ACAERM CN1Cc2occ(C(=O)[O-])c2C1=O 20439361 572221983 /nfs/dbraw/zinc/22/19/83/572221983.db2.gz SFLQYQWTAMDTMO-UHFFFAOYSA-N -1 0 181.147 0.563 10 0 ACAERM O=C([O-])c1nonc1C1CC1 20440969 572222004 /nfs/dbraw/zinc/22/20/04/572222004.db2.gz PNTOGNKUHMFXAH-UHFFFAOYSA-N -1 0 154.125 0.645 10 0 ACAERM O=C([O-])c1conc1-c1cccnn1 20440880 572222025 /nfs/dbraw/zinc/22/20/25/572222025.db2.gz HLNCNGKNLGOERD-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM CN(C)Cc1cc(C(=O)[O-])n[nH]1 20441749 572222134 /nfs/dbraw/zinc/22/21/34/572222134.db2.gz VGZQFWYFWPUJPJ-UHFFFAOYSA-N -1 0 169.184 0.170 10 0 ACAERM COc1ocnc1C(=O)[O-] 20441065 572222143 /nfs/dbraw/zinc/22/21/43/572222143.db2.gz JZFBDRVSEKZFPH-UHFFFAOYSA-N -1 0 143.098 0.381 10 0 ACAERM O=C([O-])c1conc1-c1ccnnc1 20440910 572222328 /nfs/dbraw/zinc/22/23/28/572222328.db2.gz YQKUQQNMZXVXJM-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM CN1CCC[C@@](C)(C(=O)[O-])C1=O 20441360 572222342 /nfs/dbraw/zinc/22/23/42/572222342.db2.gz OZFDGMYHEFHBCW-MRVPVSSYSA-N -1 0 171.196 0.330 10 0 ACAERM Cc1ncc(CCC(=O)[O-])cn1 20442362 572222474 /nfs/dbraw/zinc/22/24/74/572222474.db2.gz GFTPBMIRAXDYEZ-UHFFFAOYSA-N -1 0 166.180 0.802 10 0 ACAERM O=C([O-])c1nonc1-c1ccnnc1 20441007 572222501 /nfs/dbraw/zinc/22/25/01/572222501.db2.gz ZIXCTQRUQOVZMH-UHFFFAOYSA-N -1 0 192.134 0.225 10 0 ACAERM CN1C(=O)c2coc(C(=O)[O-])c2C1=O 20439317 572222592 /nfs/dbraw/zinc/22/25/92/572222592.db2.gz KHYICQDBWKJGNH-UHFFFAOYSA-N -1 0 195.130 0.204 10 0 ACAERM O=C([O-])Cc1noc(C(F)(F)F)n1 20439976 572222605 /nfs/dbraw/zinc/22/26/05/572222605.db2.gz GGYSOVUOBNTACU-UHFFFAOYSA-N -1 0 196.084 0.716 10 0 ACAERM CC[C@]1(C(=O)[O-])CCCN(C)C1=O 20441397 572222664 /nfs/dbraw/zinc/22/26/64/572222664.db2.gz PVMOKFQLKOJZJP-VIFPVBQESA-N -1 0 185.223 0.720 10 0 ACAERM O=C([O-])c1nonc1-c1ccncn1 20441011 572222729 /nfs/dbraw/zinc/22/27/29/572222729.db2.gz KOHYSFBRUHRLRY-UHFFFAOYSA-N -1 0 192.134 0.225 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCCN(C)C1=O 20441392 572222741 /nfs/dbraw/zinc/22/27/41/572222741.db2.gz PVMOKFQLKOJZJP-SECBINFHSA-N -1 0 185.223 0.720 10 0 ACAERM Cc1cc(=O)occ1C(=O)[O-] 20439602 572222762 /nfs/dbraw/zinc/22/27/62/572222762.db2.gz ADGUXXZKYBZCPM-UHFFFAOYSA-N -1 0 154.121 0.646 10 0 ACAERM Cc1ncc(CCC(=O)[O-])n1C 20446313 572222797 /nfs/dbraw/zinc/22/27/97/572222797.db2.gz RLZLZUKHCCTFGE-UHFFFAOYSA-N -1 0 168.196 0.746 10 0 ACAERM CCn1c(CC(=O)[O-])cnc1C 20446378 572222825 /nfs/dbraw/zinc/22/28/25/572222825.db2.gz YYLJZLGZNUVKPM-UHFFFAOYSA-N -1 0 168.196 0.839 10 0 ACAERM O=C([O-])c1nonc1-c1cccnc1 20440996 572222866 /nfs/dbraw/zinc/22/28/66/572222866.db2.gz SKNTYYCKBHJLQN-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM CC1(C)CO[C@@H]1C(=O)[O-] 20442895 572222884 /nfs/dbraw/zinc/22/28/84/572222884.db2.gz NRYCURAFKYIHOV-SCSAIBSYSA-N -1 0 130.143 0.496 10 0 ACAERM CC[C@](C)(OC)C(=O)[N-]C#N 234111273 572222899 /nfs/dbraw/zinc/22/28/99/572222899.db2.gz DIEXWNSUOFOUSP-ZETCQYMHSA-N -1 0 156.185 0.399 10 0 ACAERM CCOc1c(C(=O)[O-])c(C)nn1C 20446188 572222909 /nfs/dbraw/zinc/22/29/09/572222909.db2.gz ANVOUTYRTUYEPM-UHFFFAOYSA-N -1 0 184.195 0.825 10 0 ACAERM O=C([O-])c1conc1-c1cnccn1 20440933 572222926 /nfs/dbraw/zinc/22/29/26/572222926.db2.gz SEOICYQMVLOPBG-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM CC[C@]1(C(=O)[O-])CCCNC1=O 20441406 572222937 /nfs/dbraw/zinc/22/29/37/572222937.db2.gz NZAMLHOBSXEVNZ-QMMMGPOBSA-N -1 0 171.196 0.377 10 0 ACAERM Nc1ncc(CCC(=O)[O-])cn1 20442387 572222953 /nfs/dbraw/zinc/22/29/53/572222953.db2.gz HQKPDWMFQNOCLN-UHFFFAOYSA-N -1 0 167.168 0.076 10 0 ACAERM CCc1nnc2ccc(C(=O)[O-])nn12 20439321 572223145 /nfs/dbraw/zinc/22/31/45/572223145.db2.gz NVERSBGPGJXSEB-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM CC(C)c1nonc1C(=O)[O-] 20440837 572223333 /nfs/dbraw/zinc/22/33/33/572223333.db2.gz MLCLWQCPOLLNDQ-UHFFFAOYSA-N -1 0 156.141 0.891 10 0 ACAERM O=C([O-])c1coc2c1C(=O)NC2 20439357 572223339 /nfs/dbraw/zinc/22/33/39/572223339.db2.gz IXSIJAXMPIQRFR-UHFFFAOYSA-N -1 0 167.120 0.221 10 0 ACAERM O=C([O-])c1nonc1-c1cccnn1 20441003 572223467 /nfs/dbraw/zinc/22/34/67/572223467.db2.gz LYSNHWCZYQZUFC-UHFFFAOYSA-N -1 0 192.134 0.225 10 0 ACAERM Cn1ncc2occ(C(=O)[O-])c2c1=O 20439304 572223477 /nfs/dbraw/zinc/22/34/77/572223477.db2.gz AZVJZDMFWJYKDS-UHFFFAOYSA-N -1 0 194.146 0.225 10 0 ACAERM CCn1nncc1SCC(=O)[O-] 300988396 572224371 /nfs/dbraw/zinc/22/43/71/572224371.db2.gz TVWFAROJWCDOGJ-UHFFFAOYSA-N -1 0 187.224 0.475 10 0 ACAERM COCCOc1ncncc1C(=O)[O-] 300987712 572225287 /nfs/dbraw/zinc/22/52/87/572225287.db2.gz ZQMQBXHGTCPAKB-UHFFFAOYSA-N -1 0 198.178 0.200 10 0 ACAERM CCCSCc1noc(=NN)[n-]1 83487993 572225809 /nfs/dbraw/zinc/22/58/09/572225809.db2.gz XGACHAPZVBJIJP-UHFFFAOYSA-N -1 0 188.256 0.998 10 0 ACAERM S=c1[n-]nnn1Cc1ccccn1 20587750 572227713 /nfs/dbraw/zinc/22/77/13/572227713.db2.gz TYBZYEFBUPFSGV-UHFFFAOYSA-N -1 0 193.235 0.405 10 0 ACAERM S=c1[n-]nnn1Cc1cccnc1 20587813 572227728 /nfs/dbraw/zinc/22/77/28/572227728.db2.gz CCZOLBAOTPWXJP-UHFFFAOYSA-N -1 0 193.235 0.405 10 0 ACAERM S=c1[n-]nnn1Cc1ccncc1 20587815 572228420 /nfs/dbraw/zinc/22/84/20/572228420.db2.gz YSLKHWWSSSKCCG-UHFFFAOYSA-N -1 0 193.235 0.405 10 0 ACAERM S=c1[n-]nnn1CC1CC1 20587567 572229082 /nfs/dbraw/zinc/22/90/82/572229082.db2.gz AKWMJCJQKREFSX-UHFFFAOYSA-N -1 0 156.214 0.372 10 0 ACAERM COC(C)(C)[C@@H](C)[C@@H](O)C(=O)[O-] 300992937 572230051 /nfs/dbraw/zinc/23/00/51/572230051.db2.gz LWNWRYLWOUTWQD-NTSWFWBYSA-N -1 0 176.212 0.493 10 0 ACAERM Cc1cc(N2C(=O)[N-]C(=O)C2=O)no1 36924160 572230693 /nfs/dbraw/zinc/23/06/93/572230693.db2.gz CUXGEJJVVFONSW-UHFFFAOYSA-N -1 0 195.134 0.406 10 0 ACAERM COC(C)(C)[C@H](C)[C@H](O)C(=O)[O-] 300992943 572230987 /nfs/dbraw/zinc/23/09/87/572230987.db2.gz LWNWRYLWOUTWQD-RITPCOANSA-N -1 0 176.212 0.493 10 0 ACAERM COC(C)(C)[C@H](C)[C@@H](O)C(=O)[O-] 300992940 572231811 /nfs/dbraw/zinc/23/18/11/572231811.db2.gz LWNWRYLWOUTWQD-PHDIDXHHSA-N -1 0 176.212 0.493 10 0 ACAERM CCOC(=O)N/C=C\C(=O)[O-] 113186733 572231577 /nfs/dbraw/zinc/23/15/77/572231577.db2.gz BIVUSXFBYRODHH-ARJAWSKDSA-N -1 0 159.141 0.331 10 0 ACAERM COC[C@H](C)n1cc(C(=O)[O-])nn1 70378447 572231704 /nfs/dbraw/zinc/23/17/04/572231704.db2.gz ADMJMROMRAWDAK-YFKPBYRVSA-N -1 0 185.183 0.184 10 0 ACAERM COC(C)(C)[C@@H](C)[C@H](O)C(=O)[O-] 300992945 572232313 /nfs/dbraw/zinc/23/23/13/572232313.db2.gz LWNWRYLWOUTWQD-WDSKDSINSA-N -1 0 176.212 0.493 10 0 ACAERM C[C@@H](Cn1cccn1)N/C=C/C(=O)[O-] 235204620 572232881 /nfs/dbraw/zinc/23/28/81/572232881.db2.gz ANMWVTAVKFZCGF-WGAJWPLOSA-N -1 0 195.222 0.460 10 0 ACAERM C[C@](C/C=C/Cl)(C(N)=O)C(=O)[O-] 235691873 572233751 /nfs/dbraw/zinc/23/37/51/572233751.db2.gz GNPUUGILIDVAHP-XBBYQOBLSA-N -1 0 191.614 0.705 10 0 ACAERM O=CNCCc1ccccc1C(=O)[O-] 70532984 572234878 /nfs/dbraw/zinc/23/48/78/572234878.db2.gz KEODGDIDVGPWFG-UHFFFAOYSA-N -1 0 193.202 0.673 10 0 ACAERM CCCNS(=O)(=O)C(F)F 37064518 572234950 /nfs/dbraw/zinc/23/49/50/572234950.db2.gz MVEUVBWJGIJRNF-UHFFFAOYSA-N -1 0 173.184 0.538 10 0 ACAERM COC(=O)CSC(C)(C)C(=O)[O-] 41985396 572235010 /nfs/dbraw/zinc/23/50/10/572235010.db2.gz UJMVMBCTSVGEIW-UHFFFAOYSA-N -1 0 192.236 0.756 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)NC(=O)C(F)F 235209379 572235958 /nfs/dbraw/zinc/23/59/58/572235958.db2.gz NTPUOBJQALKMFB-IUYQGCFVSA-N -1 0 195.165 0.477 10 0 ACAERM C[C@@H](NC(=O)C(F)F)[C@@H](C)C(=O)[O-] 235209161 572236153 /nfs/dbraw/zinc/23/61/53/572236153.db2.gz NTPUOBJQALKMFB-QWWZWVQMSA-N -1 0 195.165 0.477 10 0 ACAERM O=c1[n-]c([C@@H]2C[C@H]3CC[C@@H]2O3)n[nH]1 70584101 572237494 /nfs/dbraw/zinc/23/74/94/572237494.db2.gz VSQGKGNQNXYZIZ-PBXRRBTRSA-N -1 0 181.195 0.133 10 0 ACAERM O=C([O-])C[S@](=O)Cc1ccccn1 37921661 572240115 /nfs/dbraw/zinc/24/01/15/572240115.db2.gz LDHZXJVFVTZBIO-ZDUSSCGKSA-N -1 0 199.231 0.415 10 0 ACAERM COCCC[S@](=O)CCC(=O)[O-] 37921796 572240259 /nfs/dbraw/zinc/24/02/59/572240259.db2.gz HOWSFARVYBFJIN-GFCCVEGCSA-N -1 0 194.252 0.246 10 0 ACAERM O=C([O-])CC[S@@](=O)CC(F)F 37921797 572241018 /nfs/dbraw/zinc/24/10/18/572241018.db2.gz FDGFYYGIAVEUAT-NSHDSACASA-N -1 0 186.179 0.475 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]2O[C@@H]21 21065252 572241227 /nfs/dbraw/zinc/24/12/27/572241227.db2.gz QWNDOKYLUAYAGF-NGJCXOISSA-N -1 0 142.154 0.639 10 0 ACAERM O=C([O-])C1=CC[C@H]2O[C@H]2C1 21161431 572242068 /nfs/dbraw/zinc/24/20/68/572242068.db2.gz AXSSLRJGZXDIRA-RITPCOANSA-N -1 0 140.138 0.559 10 0 ACAERM CCOCC[S@@](=O)CCC(=O)[O-] 37922067 572241316 /nfs/dbraw/zinc/24/13/16/572241316.db2.gz CCQZPPFCFCHSAH-GFCCVEGCSA-N -1 0 194.252 0.246 10 0 ACAERM O=C([O-])C1=CC[C@@H]2O[C@@H]2C1 21161427 572241534 /nfs/dbraw/zinc/24/15/34/572241534.db2.gz AXSSLRJGZXDIRA-NTSWFWBYSA-N -1 0 140.138 0.559 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]2O[C@@H]21 21065255 572241594 /nfs/dbraw/zinc/24/15/94/572241594.db2.gz QWNDOKYLUAYAGF-HCWXCVPCSA-N -1 0 142.154 0.639 10 0 ACAERM CN(CC1CC1)C(=O)NCC(=O)[O-] 37926252 572243271 /nfs/dbraw/zinc/24/32/71/572243271.db2.gz DKDFCSWBCKFDFY-UHFFFAOYSA-N -1 0 186.211 0.122 10 0 ACAERM COCC[C@](C)(OC)C(=O)[O-] 45039523 572245224 /nfs/dbraw/zinc/24/52/24/572245224.db2.gz ACBCAYKAFYZPRV-ZETCQYMHSA-N -1 0 162.185 0.513 10 0 ACAERM CCc1c(C(=O)[O-])nn(C)c1OC 45929969 572244627 /nfs/dbraw/zinc/24/46/27/572244627.db2.gz UYMHTJMSPUKFLA-UHFFFAOYSA-N -1 0 184.195 0.689 10 0 ACAERM Cc1nn(C)c2cc(C(=O)[O-])[nH]c12 45929675 572244656 /nfs/dbraw/zinc/24/46/56/572244656.db2.gz YRNKEGYUWQCRFH-UHFFFAOYSA-N -1 0 179.179 0.908 10 0 ACAERM COCC[C@@](C)(OC)C(=O)[O-] 45039520 572244828 /nfs/dbraw/zinc/24/48/28/572244828.db2.gz ACBCAYKAFYZPRV-SSDOTTSWSA-N -1 0 162.185 0.513 10 0 ACAERM C/C=C\C(=O)Nc1ncc(C(=O)[O-])o1 725343746 572244990 /nfs/dbraw/zinc/24/49/90/572244990.db2.gz JQYDJKXGKZMLAS-IHWYPQMZSA-N -1 0 196.162 0.887 10 0 ACAERM Cc1nn(C)c2cn(CC(=O)[O-])nc12 45921206 572245137 /nfs/dbraw/zinc/24/51/37/572245137.db2.gz ZQKQEFSKVNDKRZ-UHFFFAOYSA-N -1 0 194.194 0.163 10 0 ACAERM CCO[C@@](C)(CCOC)C(=O)[O-] 45039528 572245443 /nfs/dbraw/zinc/24/54/43/572245443.db2.gz QKLCGUWTENYSOW-QMMMGPOBSA-N -1 0 176.212 0.903 10 0 ACAERM CCc1cnc(N(C)CC(=O)[O-])nc1 45817367 572245452 /nfs/dbraw/zinc/24/54/52/572245452.db2.gz CUWBPFQVTFZMOE-UHFFFAOYSA-N -1 0 195.222 0.560 10 0 ACAERM CCO[C@](C)(CCOC)C(=O)[O-] 45039531 572246056 /nfs/dbraw/zinc/24/60/56/572246056.db2.gz QKLCGUWTENYSOW-MRVPVSSYSA-N -1 0 176.212 0.903 10 0 ACAERM CCOc1c(C)c(C(=O)[O-])nn1C 45929955 572246262 /nfs/dbraw/zinc/24/62/62/572246262.db2.gz QPGXRFXHUQIGCC-UHFFFAOYSA-N -1 0 184.195 0.825 10 0 ACAERM Cc1cc(OCCC(=O)[O-])ncn1 45950529 572247270 /nfs/dbraw/zinc/24/72/70/572247270.db2.gz UVLVRVBAYGBONS-UHFFFAOYSA-N -1 0 182.179 0.639 10 0 ACAERM COCc1cnc(CO)c(C(=O)[O-])c1 725348065 572247681 /nfs/dbraw/zinc/24/76/81/572247681.db2.gz FOBKBWVNCSTUHE-UHFFFAOYSA-N -1 0 197.190 0.419 10 0 ACAERM Nc1cc(C(F)F)nn1CC(=O)[O-] 725350147 572249474 /nfs/dbraw/zinc/24/94/74/572249474.db2.gz NDAXYQOVWGYELG-UHFFFAOYSA-N -1 0 191.137 0.488 10 0 ACAERM Cn1ncc2cc(C(=O)[O-])ncc21 200366376 572250460 /nfs/dbraw/zinc/25/04/60/572250460.db2.gz VTSJEEIGHFREIS-UHFFFAOYSA-N -1 0 177.163 0.667 10 0 ACAERM CC(C)[C@H](C)OC[C@](C)(O)C(=O)[O-] 687715079 572250965 /nfs/dbraw/zinc/25/09/65/572250965.db2.gz NONUCMCBMTXWQY-CBAPKCEASA-N -1 0 190.239 0.883 10 0 ACAERM Cn1ccnc1-c1cc(=N)n(C)[n-]1 687715077 572251459 /nfs/dbraw/zinc/25/14/59/572251459.db2.gz LPGAAFACEPGKBZ-UHFFFAOYSA-N -1 0 177.211 0.233 10 0 ACAERM O=C([O-])N1CCC[C@@H](CO)C1 90161068 572251889 /nfs/dbraw/zinc/25/18/89/572251889.db2.gz GIYNSTWNEVPSJT-ZCFIWIBFSA-N -1 0 159.185 0.369 10 0 ACAERM CC(C)[C@@H](C)OC[C@](C)(O)C(=O)[O-] 687715078 572252018 /nfs/dbraw/zinc/25/20/18/572252018.db2.gz NONUCMCBMTXWQY-APPZFPTMSA-N -1 0 190.239 0.883 10 0 ACAERM CC(C)[C@@H](C)OC[C@@](C)(O)C(=O)[O-] 687715081 572252340 /nfs/dbraw/zinc/25/23/40/572252340.db2.gz NONUCMCBMTXWQY-VXNVDRBHSA-N -1 0 190.239 0.883 10 0 ACAERM CC(C)[C@H](C)OC[C@@](C)(O)C(=O)[O-] 687715080 572252389 /nfs/dbraw/zinc/25/23/89/572252389.db2.gz NONUCMCBMTXWQY-IONNQARKSA-N -1 0 190.239 0.883 10 0 ACAERM CC[C@H](C)S(=O)(=O)/C=C\C(=O)[O-] 307975545 572326355 /nfs/dbraw/zinc/32/63/55/572326355.db2.gz GQLXKRNXYYBFIE-XSIKTDMUSA-N -1 0 192.236 0.798 10 0 ACAERM CCC(=O)CCC[C@H](O)C(=O)[O-] 238196823 572327307 /nfs/dbraw/zinc/32/73/07/572327307.db2.gz NGISQGQRSHUDAD-ZETCQYMHSA-N -1 0 174.196 0.581 10 0 ACAERM CC(C)[C@@](C)(CC(N)=O)CC(=O)[O-] 238193844 572327350 /nfs/dbraw/zinc/32/73/50/572327350.db2.gz QOLDKMTZNYRRDP-VIFPVBQESA-N -1 0 187.239 0.999 10 0 ACAERM CCC(=O)CCC(C(=O)[O-])C(=O)[O-] 238195821 572327391 /nfs/dbraw/zinc/32/73/91/572327391.db2.gz JXTKUVAPKWNQOL-UHFFFAOYSA-N -1 0 188.179 0.531 10 0 ACAERM CCCCCO[C@@H](CO)C(=O)[O-] 238196059 572328052 /nfs/dbraw/zinc/32/80/52/572328052.db2.gz XPWVUONWRAFQKE-ZETCQYMHSA-N -1 0 176.212 0.639 10 0 ACAERM CC(C)C[C@H](NC(=O)NO)C(=O)[O-] 238196028 572328398 /nfs/dbraw/zinc/32/83/98/572328398.db2.gz XFTPENMGFJQKSZ-YFKPBYRVSA-N -1 0 190.199 0.174 10 0 ACAERM CC[C@@H](C)S(=O)(=O)/C=C\C(=O)[O-] 307975544 572326387 /nfs/dbraw/zinc/32/63/87/572326387.db2.gz GQLXKRNXYYBFIE-WWVFMHICSA-N -1 0 192.236 0.798 10 0 ACAERM O=C1C=C([O-])CC(=O)CC1 59759712 572326795 /nfs/dbraw/zinc/32/67/95/572326795.db2.gz YKQFTYSRQFALRH-UHFFFAOYSA-N -1 0 140.138 0.268 10 0 ACAERM CC(C)NN[C@@H](C)CC(=O)[O-] 238197753 572326989 /nfs/dbraw/zinc/32/69/89/572326989.db2.gz KGWDGTHWNMYDQX-LURJTMIESA-N -1 0 160.217 0.352 10 0 ACAERM CCCCN(C=O)CC(=O)[O-] 238197559 572328103 /nfs/dbraw/zinc/32/81/03/572328103.db2.gz PDNJFDNXXRJPBX-UHFFFAOYSA-N -1 0 159.185 0.330 10 0 ACAERM CC(C)NN[C@H](C)CC(=O)[O-] 238197777 572328135 /nfs/dbraw/zinc/32/81/35/572328135.db2.gz KGWDGTHWNMYDQX-ZCFIWIBFSA-N -1 0 160.217 0.352 10 0 ACAERM CCC(=O)CCC[C@@H](O)C(=O)[O-] 238196723 572328141 /nfs/dbraw/zinc/32/81/41/572328141.db2.gz NGISQGQRSHUDAD-SSDOTTSWSA-N -1 0 174.196 0.581 10 0 ACAERM NC(=O)[C@H](CC(=O)[O-])c1ccncc1 77278594 572328585 /nfs/dbraw/zinc/32/85/85/572328585.db2.gz IESZOWOEXHRHRG-SSDOTTSWSA-N -1 0 194.190 0.125 10 0 ACAERM CCCCCO[C@H](CO)C(=O)[O-] 238197137 572328861 /nfs/dbraw/zinc/32/88/61/572328861.db2.gz XPWVUONWRAFQKE-SSDOTTSWSA-N -1 0 176.212 0.639 10 0 ACAERM CC1(C)C[C@@H]1N/C=C\C(=O)[O-] 393666973 572329167 /nfs/dbraw/zinc/32/91/67/572329167.db2.gz GNCIHEKPTKUNSP-SYDCGGLASA-N -1 0 155.197 0.973 10 0 ACAERM NC(=O)[C@@H](CC(=O)[O-])c1ccncc1 77278598 572329501 /nfs/dbraw/zinc/32/95/01/572329501.db2.gz IESZOWOEXHRHRG-ZETCQYMHSA-N -1 0 194.190 0.125 10 0 ACAERM COC[C@H](C)OCC(=O)[O-] 60008678 572329770 /nfs/dbraw/zinc/32/97/70/572329770.db2.gz YFFWONKYNSJNQQ-YFKPBYRVSA-N -1 0 148.158 0.123 10 0 ACAERM CC(C)O[P@@](=O)([O-])OCCO 238205127 572334879 /nfs/dbraw/zinc/33/48/79/572334879.db2.gz HGOVUKXEPFYVQG-UHFFFAOYSA-N -1 0 184.128 0.521 10 0 ACAERM O=C([O-])CCCC1=C(O)CCC1=O 238622238 572330138 /nfs/dbraw/zinc/33/01/38/572330138.db2.gz LEQBBYLYMQBTFQ-UHFFFAOYSA-N -1 0 184.191 0.790 10 0 ACAERM O=C([O-])CN(Cl)Cl 60020959 572330394 /nfs/dbraw/zinc/33/03/94/572330394.db2.gz JGSJELBDCSJYKS-UHFFFAOYSA-N -1 0 143.957 0.681 10 0 ACAERM CO[C@@H](C)COCC(=O)[O-] 60008675 572330461 /nfs/dbraw/zinc/33/04/61/572330461.db2.gz ORNMFYLBXDZKLL-YFKPBYRVSA-N -1 0 148.158 0.123 10 0 ACAERM CC(C)[C@@]1(CC(=O)[O-])C[C@@H]1C(N)=O 238204675 572330483 /nfs/dbraw/zinc/33/04/83/572330483.db2.gz LRLOCWMSDSCSTR-MUWHJKNJSA-N -1 0 185.223 0.609 10 0 ACAERM NC(=O)[C@H](CC(=O)[O-])c1cccnc1 77278586 572330672 /nfs/dbraw/zinc/33/06/72/572330672.db2.gz MECIJUOYYVBZKB-SSDOTTSWSA-N -1 0 194.190 0.125 10 0 ACAERM O=C([O-])CCCCCc1c[nH]c(=O)[nH]1 238626478 572330721 /nfs/dbraw/zinc/33/07/21/572330721.db2.gz NIAIDVGYLVZALR-UHFFFAOYSA-N -1 0 198.222 0.891 10 0 ACAERM NC(=O)[C@@H](CC(=O)[O-])c1cccnc1 77278590 572330749 /nfs/dbraw/zinc/33/07/49/572330749.db2.gz MECIJUOYYVBZKB-ZETCQYMHSA-N -1 0 194.190 0.125 10 0 ACAERM CC(C)[C@](C)(CC(N)=O)CC(=O)[O-] 238202997 572330830 /nfs/dbraw/zinc/33/08/30/572330830.db2.gz QOLDKMTZNYRRDP-SECBINFHSA-N -1 0 187.239 0.999 10 0 ACAERM Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1N 60001735 572331309 /nfs/dbraw/zinc/33/13/09/572331309.db2.gz SHWBYZSPXZURGH-UHFFFAOYSA-N -1 0 197.150 0.457 10 0 ACAERM CO[C@H](C)COCC(=O)[O-] 60008676 572331438 /nfs/dbraw/zinc/33/14/38/572331438.db2.gz ORNMFYLBXDZKLL-RXMQYKEDSA-N -1 0 148.158 0.123 10 0 ACAERM O=C([O-])CCCC1=NNC(=O)CC1 238622204 572331688 /nfs/dbraw/zinc/33/16/88/572331688.db2.gz XSDALKHNNWSLRV-UHFFFAOYSA-N -1 0 184.195 0.507 10 0 ACAERM CCOCCC[C@H](NC=O)C(=O)[O-] 83551411 572331844 /nfs/dbraw/zinc/33/18/44/572331844.db2.gz GIDYXLDPNRNYHC-ZETCQYMHSA-N -1 0 189.211 0.002 10 0 ACAERM Cc1cc(-n2cnc(C(=O)[O-])c2)no1 59999803 572331872 /nfs/dbraw/zinc/33/18/72/572331872.db2.gz WZMNCLWMOSCWCS-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM O=C([O-])CCCc1ccnnc1 238634757 572332208 /nfs/dbraw/zinc/33/22/08/572332208.db2.gz DFJHFKKYCMKVKQ-UHFFFAOYSA-N -1 0 166.180 0.884 10 0 ACAERM CCC(CC(=O)[O-])(OC)OC 238201055 572332690 /nfs/dbraw/zinc/33/26/90/572332690.db2.gz LOCUJNHHIJBWJP-UHFFFAOYSA-N -1 0 162.185 0.860 10 0 ACAERM CCOCCC[C@@H](NC=O)C(=O)[O-] 83551413 572332762 /nfs/dbraw/zinc/33/27/62/572332762.db2.gz GIDYXLDPNRNYHC-SSDOTTSWSA-N -1 0 189.211 0.002 10 0 ACAERM CC(C)[C@@]1(CC(=O)[O-])C[C@H]1C(N)=O 238204793 572332775 /nfs/dbraw/zinc/33/27/75/572332775.db2.gz LRLOCWMSDSCSTR-RCOVLWMOSA-N -1 0 185.223 0.609 10 0 ACAERM CCOCCC[S@](=O)CC(=O)[O-] 83552550 572333192 /nfs/dbraw/zinc/33/31/92/572333192.db2.gz AUWGZBDCWQIDMG-GFCCVEGCSA-N -1 0 194.252 0.246 10 0 ACAERM COC[C@@H](C)OCC(=O)[O-] 60008680 572332942 /nfs/dbraw/zinc/33/29/42/572332942.db2.gz YFFWONKYNSJNQQ-RXMQYKEDSA-N -1 0 148.158 0.123 10 0 ACAERM O=C([O-])CCC[C@H]1COCCO1 238633801 572333039 /nfs/dbraw/zinc/33/30/39/572333039.db2.gz UHBMTGZHPUCRJE-ZETCQYMHSA-N -1 0 174.196 0.657 10 0 ACAERM O=C([O-])CCC[C@H]1COC(=O)C1 238633773 572333423 /nfs/dbraw/zinc/33/34/23/572333423.db2.gz YZSXZPGMNASCHF-ZCFIWIBFSA-N -1 0 172.180 0.804 10 0 ACAERM O=C([O-])CCC[C@H]1CCCNC1=O 238633425 572333493 /nfs/dbraw/zinc/33/34/93/572333493.db2.gz PMHIDRUFCWABCY-ZETCQYMHSA-N -1 0 185.223 0.768 10 0 ACAERM CCOC(=O)CS/C=C/C(=O)[O-] 86896794 572333590 /nfs/dbraw/zinc/33/35/90/572333590.db2.gz CBBIOBWOGAILMN-ONEGZZNKSA-N -1 0 190.220 0.881 10 0 ACAERM CCOCCCn1cc(C(=O)[O-])nn1 83552979 572333633 /nfs/dbraw/zinc/33/36/33/572333633.db2.gz JEFRAFZZJBBCHX-UHFFFAOYSA-N -1 0 199.210 0.403 10 0 ACAERM CCOCCC[S@@](=O)CC(=O)[O-] 83552548 572333638 /nfs/dbraw/zinc/33/36/38/572333638.db2.gz AUWGZBDCWQIDMG-LBPRGKRZSA-N -1 0 194.252 0.246 10 0 ACAERM O=C([O-])CCC[C@@H]1COCCO1 238632330 572333757 /nfs/dbraw/zinc/33/37/57/572333757.db2.gz UHBMTGZHPUCRJE-SSDOTTSWSA-N -1 0 174.196 0.657 10 0 ACAERM C=C/C=C/[C@@H](CC(=O)[O-])OC=O 238624685 572333762 /nfs/dbraw/zinc/33/37/62/572333762.db2.gz GWTMIQYCEKLQPU-SDLBARTOSA-N -1 0 170.164 0.745 10 0 ACAERM CCN(CC)C(=O)/C(C)=C\C(=O)[O-] 307980900 572333823 /nfs/dbraw/zinc/33/38/23/572333823.db2.gz FIKQBIANAVEXLC-SREVYHEPSA-N -1 0 185.223 0.886 10 0 ACAERM C[C@H](CO)CS/C=C/C(=O)[O-] 86897188 572334203 /nfs/dbraw/zinc/33/42/03/572334203.db2.gz TZVGEDANHHZRJR-YRFDSLTASA-N -1 0 176.237 0.946 10 0 ACAERM C[C@@H](CO)CS/C=C/C(=O)[O-] 86897185 572334272 /nfs/dbraw/zinc/33/42/72/572334272.db2.gz TZVGEDANHHZRJR-SZKDQXIBSA-N -1 0 176.237 0.946 10 0 ACAERM COC1CC([C@@](C)(O)C(=O)[O-])C1 234675207 572334337 /nfs/dbraw/zinc/33/43/37/572334337.db2.gz PHHQPPYAGGEIOF-NPWHJSNTSA-N -1 0 174.196 0.247 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@H](C)C(C)C 238205341 572334496 /nfs/dbraw/zinc/33/44/96/572334496.db2.gz BRPSFGRDQLYSEQ-HTRCEHHLSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)O[P@@](=O)([O-])OC[C@H](C)O 238205159 572334546 /nfs/dbraw/zinc/33/45/46/572334546.db2.gz LUBRSDLALORDHQ-LURJTMIESA-N -1 0 198.155 0.909 10 0 ACAERM CC(C)O[P@@](=O)([O-])OC[C@@H](C)O 238205144 572334725 /nfs/dbraw/zinc/33/47/25/572334725.db2.gz LUBRSDLALORDHQ-ZCFIWIBFSA-N -1 0 198.155 0.909 10 0 ACAERM Nc1cccn2cnc(C(=O)[O-])c12 107165428 572334858 /nfs/dbraw/zinc/33/48/58/572334858.db2.gz XLCGDDCNEQCMEY-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@H](C)C(C)C 238205702 572335058 /nfs/dbraw/zinc/33/50/58/572335058.db2.gz BRPSFGRDQLYSEQ-SVRRBLITSA-N -1 0 187.239 0.868 10 0 ACAERM C=Cc1cnnn1CCCC(=O)[O-] 238635314 572335083 /nfs/dbraw/zinc/33/50/83/572335083.db2.gz VOZBSFKTHIIJPS-UHFFFAOYSA-N -1 0 181.195 0.786 10 0 ACAERM COC(=O)CS/C=C/C(=O)[O-] 86896789 572335187 /nfs/dbraw/zinc/33/51/87/572335187.db2.gz ZUTSAMJKVNQTKI-NSCUHMNNSA-N -1 0 176.193 0.491 10 0 ACAERM CN(CC(=O)[O-])c1cc(F)ccc1N 52122160 572335399 /nfs/dbraw/zinc/33/53/99/572335399.db2.gz DJXTWJIGHMAPJE-UHFFFAOYSA-N -1 0 198.197 0.929 10 0 ACAERM O=S(=O)([O-])CC1CC1 60129816 572335403 /nfs/dbraw/zinc/33/54/03/572335403.db2.gz BYZXVOFSEZLDSY-UHFFFAOYSA-N -1 0 136.172 0.284 10 0 ACAERM C[C@@H](CCCO)C(=O)[O-] 60155085 572335846 /nfs/dbraw/zinc/33/58/46/572335846.db2.gz YUCINKYUVOIMER-YFKPBYRVSA-N -1 0 132.159 0.480 10 0 ACAERM CC(=O)N(C)[C@H](C(=O)[O-])c1ccco1 77296173 572335848 /nfs/dbraw/zinc/33/58/48/572335848.db2.gz MDJKLNGMEWAHTA-QMMMGPOBSA-N -1 0 197.190 0.884 10 0 ACAERM CC(C)[C@@H](CC(=O)[C@H](C)[NH3+])C(=O)[O-] 238207930 572335905 /nfs/dbraw/zinc/33/59/05/572335905.db2.gz RCFIVWNHIUESEW-NKWVEPMBSA-N -1 0 187.239 0.650 10 0 ACAERM C[C@H](C(=O)[O-])[C@@](C)(O)C1CC1 52258175 572335934 /nfs/dbraw/zinc/33/59/34/572335934.db2.gz YOHHRALAWDWWAT-SVGQVSJJSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@]1(O)CCSC1 52260249 572336175 /nfs/dbraw/zinc/33/61/75/572336175.db2.gz DCKVHAPQJKHQHW-XPUUQOCRSA-N -1 0 190.264 0.965 10 0 ACAERM CCc1nc[nH]c(=O)c1CCC(=O)[O-] 77295952 572336415 /nfs/dbraw/zinc/33/64/15/572336415.db2.gz OFOULSSIDFUCTF-UHFFFAOYSA-N -1 0 196.206 0.350 10 0 ACAERM C[C@H](C(=O)[O-])C1(O)CCOCC1 52259624 572336448 /nfs/dbraw/zinc/33/64/48/572336448.db2.gz BIIKQILECSGSOM-ZCFIWIBFSA-N -1 0 174.196 0.249 10 0 ACAERM CCCc1nc[nH]c(=O)c1CC(=O)[O-] 77295948 572336449 /nfs/dbraw/zinc/33/64/49/572336449.db2.gz PFDMCJUQRCZIED-UHFFFAOYSA-N -1 0 196.206 0.350 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)/C=C/C(=O)[O-] 52275715 572336514 /nfs/dbraw/zinc/33/65/14/572336514.db2.gz FCVREZGQHVNQCE-QQTLEDFYSA-N -1 0 169.180 0.152 10 0 ACAERM CC(C)[C@@H](CC(=O)[C@@H](C)[NH3+])C(=O)[O-] 238207903 572336578 /nfs/dbraw/zinc/33/65/78/572336578.db2.gz RCFIVWNHIUESEW-RNFRBKRXSA-N -1 0 187.239 0.650 10 0 ACAERM CN(C(=O)CCC(=O)[O-])c1ccc[nH]1 77295946 572336601 /nfs/dbraw/zinc/33/66/01/572336601.db2.gz SCTHMKAKDWGXCS-UHFFFAOYSA-N -1 0 196.206 0.842 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)CCSC1 52257647 572337150 /nfs/dbraw/zinc/33/71/50/572337150.db2.gz WYVRNMNNHHNBGJ-VDTYLAMSSA-N -1 0 176.237 0.575 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 52275859 572337160 /nfs/dbraw/zinc/33/71/60/572337160.db2.gz ICIFZXKTLJUNOW-BNHYGAARSA-N -1 0 183.207 0.232 10 0 ACAERM O=C([O-])CCNC(=O)Nc1cc[nH]c1 77296181 572337184 /nfs/dbraw/zinc/33/71/84/572337184.db2.gz VJUBXVWTWAFMRN-UHFFFAOYSA-N -1 0 197.194 0.611 10 0 ACAERM CCC(C(=O)[O-])(C(=O)[O-])[C@@H](C)OC 238208873 572337327 /nfs/dbraw/zinc/33/73/27/572337327.db2.gz DJMWKPJFELEMAA-RXMQYKEDSA-N -1 0 190.195 0.587 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 52275852 572337346 /nfs/dbraw/zinc/33/73/46/572337346.db2.gz ICIFZXKTLJUNOW-VZFHVOOUSA-N -1 0 183.207 0.232 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(O)CCSC1 52257654 572337632 /nfs/dbraw/zinc/33/76/32/572337632.db2.gz WYVRNMNNHHNBGJ-IYSWYEEDSA-N -1 0 176.237 0.575 10 0 ACAERM CC(=O)N(C)[C@@H](C(=O)[O-])c1ccco1 77296174 572337740 /nfs/dbraw/zinc/33/77/40/572337740.db2.gz MDJKLNGMEWAHTA-MRVPVSSYSA-N -1 0 197.190 0.884 10 0 ACAERM CN(C(=O)CCC(=O)[O-])c1cc[nH]c1 77295947 572337790 /nfs/dbraw/zinc/33/77/90/572337790.db2.gz ZXQAJDSGOBATEM-UHFFFAOYSA-N -1 0 196.206 0.842 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)/C=C/C(=O)[O-] 52275717 572337868 /nfs/dbraw/zinc/33/78/68/572337868.db2.gz FCVREZGQHVNQCE-KXQHVCLCSA-N -1 0 169.180 0.152 10 0 ACAERM CCCc1ccc(=O)n(CC(=O)[O-])n1 77295943 572337886 /nfs/dbraw/zinc/33/78/86/572337886.db2.gz WCEWXTSADLSGBY-UHFFFAOYSA-N -1 0 196.206 0.280 10 0 ACAERM O=C([O-])CCNC(=O)Nc1ccc[nH]1 77296180 572337996 /nfs/dbraw/zinc/33/79/96/572337996.db2.gz KFTJFXBGGYZWFI-UHFFFAOYSA-N -1 0 197.194 0.611 10 0 ACAERM CC([NH3+])(CCC(=O)[O-])CCC(=O)[O-] 238208405 572338167 /nfs/dbraw/zinc/33/81/67/572338167.db2.gz JYRIGMMKOHSUIA-UHFFFAOYSA-N -1 0 189.211 0.433 10 0 ACAERM C[C@H](CCCO)C(=O)[O-] 60155087 572338280 /nfs/dbraw/zinc/33/82/80/572338280.db2.gz YUCINKYUVOIMER-RXMQYKEDSA-N -1 0 132.159 0.480 10 0 ACAERM CC[C@H](C(=O)[O-])[C@]1(O)CCSC1 52260251 572338376 /nfs/dbraw/zinc/33/83/76/572338376.db2.gz DCKVHAPQJKHQHW-SVRRBLITSA-N -1 0 190.264 0.965 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])C(=O)CO 238208355 572338426 /nfs/dbraw/zinc/33/84/26/572338426.db2.gz HIEKIXPSDXVNOS-ZCFIWIBFSA-N -1 0 174.196 0.295 10 0 ACAERM Cn1cccc1NC(=O)CCC(=O)[O-] 77295945 572338486 /nfs/dbraw/zinc/33/84/86/572338486.db2.gz LRBDRKPUISKPGX-UHFFFAOYSA-N -1 0 196.206 0.828 10 0 ACAERM C[C@H](C(=O)[O-])[C@](C)(O)C1CC1 52258170 572338603 /nfs/dbraw/zinc/33/86/03/572338603.db2.gz YOHHRALAWDWWAT-XRGYYRRGSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](C(=O)[O-])C1(O)CCSCC1 52259887 572338729 /nfs/dbraw/zinc/33/87/29/572338729.db2.gz BLBIEMHRKCVBKK-ZCFIWIBFSA-N -1 0 190.264 0.965 10 0 ACAERM CCC(CC)(CO)[C@H](O)C(=O)[O-] 238212997 572338954 /nfs/dbraw/zinc/33/89/54/572338954.db2.gz YIFIYYZDTMMTSA-ZCFIWIBFSA-N -1 0 176.212 0.231 10 0 ACAERM CCC(CC)(COC(N)=O)C(=O)[O-] 238213094 572338992 /nfs/dbraw/zinc/33/89/92/572338992.db2.gz GTGDBOYMYVHZIX-UHFFFAOYSA-N -1 0 189.211 0.973 10 0 ACAERM NC(=O)[C@@H](CC(=O)[O-])c1cccs1 77296549 572339112 /nfs/dbraw/zinc/33/91/12/572339112.db2.gz ZAVSPSDUQJNEBS-YFKPBYRVSA-N -1 0 199.231 0.792 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)/C=C/C(=O)[O-] 52275723 572339043 /nfs/dbraw/zinc/33/90/43/572339043.db2.gz FCVREZGQHVNQCE-KFBNRENSSA-N -1 0 169.180 0.152 10 0 ACAERM CCC(CC)(CO)[C@@H](O)C(=O)[O-] 238212970 572339081 /nfs/dbraw/zinc/33/90/81/572339081.db2.gz YIFIYYZDTMMTSA-LURJTMIESA-N -1 0 176.212 0.231 10 0 ACAERM O=C([O-])CC[C@H]1CC(=O)N(C2CC2)C1 77296227 572339088 /nfs/dbraw/zinc/33/90/88/572339088.db2.gz NYGDDAYNWOOSCX-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)/C=C/C(=O)[O-] 52275720 572339194 /nfs/dbraw/zinc/33/91/94/572339194.db2.gz FCVREZGQHVNQCE-SRGUAZEISA-N -1 0 169.180 0.152 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@]1(O)CCSC1 52260254 572339208 /nfs/dbraw/zinc/33/92/08/572339208.db2.gz DCKVHAPQJKHQHW-POYBYMJQSA-N -1 0 190.264 0.965 10 0 ACAERM O=C(CC1(C(=O)[O-])CC1)N1CCCC1 77296225 572339500 /nfs/dbraw/zinc/33/95/00/572339500.db2.gz ACUSFSZSZDBBGG-UHFFFAOYSA-N -1 0 197.234 0.864 10 0 ACAERM O=C([O-])CC1(C(=O)N2CCCC2)CC1 77296224 572339543 /nfs/dbraw/zinc/33/95/43/572339543.db2.gz GFAPYBDJZBUTON-UHFFFAOYSA-N -1 0 197.234 0.864 10 0 ACAERM CC[C@H](CNc1ccncn1)C(=O)[O-] 83603470 572339677 /nfs/dbraw/zinc/33/96/77/572339677.db2.gz SQSPTEQVAZNAQB-SSDOTTSWSA-N -1 0 195.222 0.999 10 0 ACAERM Cc1cc(SCC(=O)[O-])n(C)n1 52307188 572339702 /nfs/dbraw/zinc/33/97/02/572339702.db2.gz QZMSLHUFFDBMSU-UHFFFAOYSA-N -1 0 186.236 0.905 10 0 ACAERM CC[C@H](CN1C(=O)CCC1=O)C(=O)[O-] 83603094 572339758 /nfs/dbraw/zinc/33/97/58/572339758.db2.gz UHSLQTXODZNPMT-ZCFIWIBFSA-N -1 0 199.206 0.246 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)N[C@H](C)C(=O)[O-] 52297611 572339832 /nfs/dbraw/zinc/33/98/32/572339832.db2.gz CFDXFVNWKDSDPA-JKUQZMGJSA-N -1 0 186.211 0.167 10 0 ACAERM COC(=O)C(C)=C([O-])c1ccn(C)n1 83574433 572339845 /nfs/dbraw/zinc/33/98/45/572339845.db2.gz QRGAQRNYFIZYRF-ZCFIWIBFSA-N -1 0 196.206 0.412 10 0 ACAERM O=C([O-])CC[C@@H]1CC(=O)N(C2CC2)C1 77296226 572339866 /nfs/dbraw/zinc/33/98/66/572339866.db2.gz NYGDDAYNWOOSCX-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM COC(=O)C(C)=C([O-])c1ccn(C)n1 83574430 572339883 /nfs/dbraw/zinc/33/98/83/572339883.db2.gz QRGAQRNYFIZYRF-LURJTMIESA-N -1 0 196.206 0.412 10 0 ACAERM CCC[C@H](Cn1cnnc1)C(=O)[O-] 83603534 572339942 /nfs/dbraw/zinc/33/99/42/572339942.db2.gz AUVJIYANPSPVGA-SSDOTTSWSA-N -1 0 183.211 0.779 10 0 ACAERM CC[C@H](CN1C(=O)C=CC1=O)C(=O)[O-] 83603114 572339982 /nfs/dbraw/zinc/33/99/82/572339982.db2.gz DSNGEJSLQMUNHD-ZCFIWIBFSA-N -1 0 197.190 0.022 10 0 ACAERM CC(C)Cc1nnn(CCC(=O)[O-])n1 77296334 572339985 /nfs/dbraw/zinc/33/99/85/572339985.db2.gz PHGGZKNBGBPEKU-UHFFFAOYSA-N -1 0 198.226 0.346 10 0 ACAERM CC(=S)N[C@H](C)C(=O)[O-] 196603158 572340021 /nfs/dbraw/zinc/34/00/21/572340021.db2.gz AIMLTBNLLGDUHU-GSVOUGTGSA-N -1 0 147.199 0.396 10 0 ACAERM C[C@@H](NC(=O)N[C@@H]1C[C@H]1C)C(=O)[O-] 52297614 572340115 /nfs/dbraw/zinc/34/01/15/572340115.db2.gz CFDXFVNWKDSDPA-HSUXUTPPSA-N -1 0 186.211 0.167 10 0 ACAERM CCC[C@H](CNC=O)C(=O)[O-] 83602440 572340159 /nfs/dbraw/zinc/34/01/59/572340159.db2.gz SICHSKPECIOLAO-ZCFIWIBFSA-N -1 0 159.185 0.233 10 0 ACAERM C[C@@H](NC(=O)N[C@H]1C[C@H]1C)C(=O)[O-] 52297609 572340226 /nfs/dbraw/zinc/34/02/26/572340226.db2.gz CFDXFVNWKDSDPA-PBXRRBTRSA-N -1 0 186.211 0.167 10 0 ACAERM CCC[C@@H](CNC(N)=O)C(=O)[O-] 83602153 572340289 /nfs/dbraw/zinc/34/02/89/572340289.db2.gz ZGYBWPHHIGQILD-YFKPBYRVSA-N -1 0 174.200 0.156 10 0 ACAERM CCC[C@@H](CNC=O)C(=O)[O-] 83602439 572340320 /nfs/dbraw/zinc/34/03/20/572340320.db2.gz SICHSKPECIOLAO-LURJTMIESA-N -1 0 159.185 0.233 10 0 ACAERM O=C([O-])CCN1CCN(C2CC2)C1=O 77296326 572340401 /nfs/dbraw/zinc/34/04/01/572340401.db2.gz CZALFDJCLQOHGI-UHFFFAOYSA-N -1 0 198.222 0.361 10 0 ACAERM NC(=O)[C@H](CC(=O)[O-])c1cccs1 77296548 572340534 /nfs/dbraw/zinc/34/05/34/572340534.db2.gz ZAVSPSDUQJNEBS-RXMQYKEDSA-N -1 0 199.231 0.792 10 0 ACAERM COC(=O)C(C)=C([O-])c1cnn(C)c1 83574462 572340575 /nfs/dbraw/zinc/34/05/75/572340575.db2.gz AVOPEYQVWNQUCC-LURJTMIESA-N -1 0 196.206 0.412 10 0 ACAERM CC[C@@H](CN1C(=O)CCC1=O)C(=O)[O-] 83603093 572340673 /nfs/dbraw/zinc/34/06/73/572340673.db2.gz UHSLQTXODZNPMT-LURJTMIESA-N -1 0 199.206 0.246 10 0 ACAERM COC(=O)C(C)=C([O-])c1cnn(C)c1 83574465 572340680 /nfs/dbraw/zinc/34/06/80/572340680.db2.gz AVOPEYQVWNQUCC-ZCFIWIBFSA-N -1 0 196.206 0.412 10 0 ACAERM CCC[C@H](CNC(C)=O)C(=O)[O-] 83602276 572340750 /nfs/dbraw/zinc/34/07/50/572340750.db2.gz LMGWBRBIQNVOPM-SSDOTTSWSA-N -1 0 173.212 0.623 10 0 ACAERM C[C@@H]1C[C@H]1N1C[C@H](C(=O)[O-])CCC1=O 52299951 572340773 /nfs/dbraw/zinc/34/07/73/572340773.db2.gz LSIWUBPYTYZQEX-BWZBUEFSSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])CC[C@@H]1CN(C2CC2)C(=O)O1 77296537 572340902 /nfs/dbraw/zinc/34/09/02/572340902.db2.gz RIAKAXZXWCCKBE-SSDOTTSWSA-N -1 0 199.206 0.834 10 0 ACAERM O=C([O-])CC[C@H]1CN(C2CC2)C(=O)O1 77296536 572340981 /nfs/dbraw/zinc/34/09/81/572340981.db2.gz RIAKAXZXWCCKBE-ZETCQYMHSA-N -1 0 199.206 0.834 10 0 ACAERM CC(C)[C@H](Cn1cnnc1)C(=O)[O-] 83603528 572341088 /nfs/dbraw/zinc/34/10/88/572341088.db2.gz CEOMWAUITCKDCO-ZETCQYMHSA-N -1 0 183.211 0.635 10 0 ACAERM C[C@@H]1C[C@@H]1N1C[C@H](C(=O)[O-])CCC1=O 52299946 572341148 /nfs/dbraw/zinc/34/11/48/572341148.db2.gz LSIWUBPYTYZQEX-PRJMDXOYSA-N -1 0 197.234 0.718 10 0 ACAERM CC(C)[C@@H](Cn1cnnc1)C(=O)[O-] 83603527 572341222 /nfs/dbraw/zinc/34/12/22/572341222.db2.gz CEOMWAUITCKDCO-SSDOTTSWSA-N -1 0 183.211 0.635 10 0 ACAERM CCC[C@@H](CNC(=O)NC)C(=O)[O-] 83602079 572342054 /nfs/dbraw/zinc/34/20/54/572342054.db2.gz MQQXWMVRTPPOGW-LURJTMIESA-N -1 0 188.227 0.416 10 0 ACAERM CC[C@H](CNC(=O)NC)C(=O)[O-] 83602078 572341355 /nfs/dbraw/zinc/34/13/55/572341355.db2.gz MBQWSYROFFKAEC-RXMQYKEDSA-N -1 0 174.200 0.026 10 0 ACAERM CCCC[C@@H](C(=O)[O-])N(C)N 238216053 572341475 /nfs/dbraw/zinc/34/14/75/572341475.db2.gz BNOBJGGWQRHOHY-LURJTMIESA-N -1 0 160.217 0.435 10 0 ACAERM CCOC(=O)NC[C@@H](CC)C(=O)[O-] 83602514 572341675 /nfs/dbraw/zinc/34/16/75/572341675.db2.gz AXIBKNWFHZIZLW-ZCFIWIBFSA-N -1 0 189.211 0.843 10 0 ACAERM CCOC(=O)NC[C@H](CC)C(=O)[O-] 83602513 572341769 /nfs/dbraw/zinc/34/17/69/572341769.db2.gz AXIBKNWFHZIZLW-LURJTMIESA-N -1 0 189.211 0.843 10 0 ACAERM C=CC(=O)NC[C@H](CCC)C(=O)[O-] 83602375 572341773 /nfs/dbraw/zinc/34/17/73/572341773.db2.gz FQDVFOHVQVYFJV-ZETCQYMHSA-N -1 0 185.223 0.790 10 0 ACAERM CCC[C@@H](CNC(C)=O)C(=O)[O-] 83602275 572341779 /nfs/dbraw/zinc/34/17/79/572341779.db2.gz LMGWBRBIQNVOPM-ZETCQYMHSA-N -1 0 173.212 0.623 10 0 ACAERM CC[C@H](Cn1cnnc1)C(=O)[O-] 83603530 572341852 /nfs/dbraw/zinc/34/18/52/572341852.db2.gz JWBBFEGKPLVMFN-ZCFIWIBFSA-N -1 0 169.184 0.389 10 0 ACAERM CC[C@@H](CNC(=O)NC)C(=O)[O-] 83602077 572341910 /nfs/dbraw/zinc/34/19/10/572341910.db2.gz MBQWSYROFFKAEC-YFKPBYRVSA-N -1 0 174.200 0.026 10 0 ACAERM CCCCC[C@@H](O)CC(=O)C(=O)[O-] 238214921 572341924 /nfs/dbraw/zinc/34/19/24/572341924.db2.gz PHPFAAUOXYUJRR-SSDOTTSWSA-N -1 0 188.223 0.971 10 0 ACAERM C=CC(=O)NC[C@@H](CCC)C(=O)[O-] 83602376 572341986 /nfs/dbraw/zinc/34/19/86/572341986.db2.gz FQDVFOHVQVYFJV-SSDOTTSWSA-N -1 0 185.223 0.790 10 0 ACAERM CCC[C@H](CNC(=O)OC)C(=O)[O-] 83602518 572341999 /nfs/dbraw/zinc/34/19/99/572341999.db2.gz MQBHJRCSYUSMDE-ZCFIWIBFSA-N -1 0 189.211 0.843 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)N[C@H](C)C(=O)[O-] 52297616 572342021 /nfs/dbraw/zinc/34/20/21/572342021.db2.gz CFDXFVNWKDSDPA-KVQBGUIXSA-N -1 0 186.211 0.167 10 0 ACAERM CCC[C@@H](CNC(=O)OC)C(=O)[O-] 83602517 572342115 /nfs/dbraw/zinc/34/21/15/572342115.db2.gz MQBHJRCSYUSMDE-LURJTMIESA-N -1 0 189.211 0.843 10 0 ACAERM CCC[C@@H](Cn1cnnc1)C(=O)[O-] 83603533 572342264 /nfs/dbraw/zinc/34/22/64/572342264.db2.gz AUVJIYANPSPVGA-ZETCQYMHSA-N -1 0 183.211 0.779 10 0 ACAERM CC[C@@H](CN1C(=O)C=CC1=O)C(=O)[O-] 83603113 572342270 /nfs/dbraw/zinc/34/22/70/572342270.db2.gz DSNGEJSLQMUNHD-LURJTMIESA-N -1 0 197.190 0.022 10 0 ACAERM CC[C@@H](Cn1cnnc1)C(=O)[O-] 83603529 572342303 /nfs/dbraw/zinc/34/23/03/572342303.db2.gz JWBBFEGKPLVMFN-LURJTMIESA-N -1 0 169.184 0.389 10 0 ACAERM CCC[C@H](CNC(N)=O)C(=O)[O-] 83602154 572342341 /nfs/dbraw/zinc/34/23/41/572342341.db2.gz ZGYBWPHHIGQILD-RXMQYKEDSA-N -1 0 174.200 0.156 10 0 ACAERM CCC[C@H](CNC(=O)NC)C(=O)[O-] 83602080 572342528 /nfs/dbraw/zinc/34/25/28/572342528.db2.gz MQQXWMVRTPPOGW-ZCFIWIBFSA-N -1 0 188.227 0.416 10 0 ACAERM CC[C@@H](CNc1ccncn1)C(=O)[O-] 83603469 572342646 /nfs/dbraw/zinc/34/26/46/572342646.db2.gz SQSPTEQVAZNAQB-ZETCQYMHSA-N -1 0 195.222 0.999 10 0 ACAERM O=C([O-])CCS[C@H]1CCC(=O)N1 238640321 572342869 /nfs/dbraw/zinc/34/28/69/572342869.db2.gz OYOOAANDTRIUGS-LURJTMIESA-N -1 0 189.236 0.430 10 0 ACAERM O=C([O-])CCS[C@@H]1CCC(=O)N1 238640271 572342915 /nfs/dbraw/zinc/34/29/15/572342915.db2.gz OYOOAANDTRIUGS-ZCFIWIBFSA-N -1 0 189.236 0.430 10 0 ACAERM CC[C@H](O)C(=O)[N-]OCC(F)F 307980154 572342930 /nfs/dbraw/zinc/34/29/30/572342930.db2.gz OFAUQINNGHTTEV-BYPYZUCNSA-N -1 0 183.154 0.070 10 0 ACAERM O=C([O-])CCOc1ccncc1 238639469 572342936 /nfs/dbraw/zinc/34/29/36/572342936.db2.gz YZNJNQKXGJDBLY-UHFFFAOYSA-N -1 0 167.164 0.935 10 0 ACAERM CC[C@@H](O)C(=O)[N-]OCC(F)F 307980155 572343509 /nfs/dbraw/zinc/34/35/09/572343509.db2.gz OFAUQINNGHTTEV-SCSAIBSYSA-N -1 0 183.154 0.070 10 0 ACAERM CC(C)[C@H](C(=O)[O-])n1cc(C[NH3+])nn1 238215971 572343710 /nfs/dbraw/zinc/34/37/10/572343710.db2.gz RZMPDIMDHZNOFI-SSDOTTSWSA-N -1 0 198.226 0.019 10 0 ACAERM CCCCC[C@@H](O)[C@@H](O)CC(=O)[O-] 238216013 572344488 /nfs/dbraw/zinc/34/44/88/572344488.db2.gz UTYQPAPWKIDCJZ-SFYZADRCSA-N -1 0 190.239 0.763 10 0 ACAERM CCCCC[C@@H](O)[C@H](O)CC(=O)[O-] 238216901 572344520 /nfs/dbraw/zinc/34/45/20/572344520.db2.gz UTYQPAPWKIDCJZ-HTQZYQBOSA-N -1 0 190.239 0.763 10 0 ACAERM CCC(CC)(C(N)=O)[C@@H](C)C(=O)[O-] 238218705 572346360 /nfs/dbraw/zinc/34/63/60/572346360.db2.gz PGVOQRSOUXBJQE-LURJTMIESA-N -1 0 187.239 0.999 10 0 ACAERM CC(C)[C@H](O)[C@@H](O)CCCC(=O)[O-] 238216660 572345040 /nfs/dbraw/zinc/34/50/40/572345040.db2.gz IJINEKCKUOEFSG-CBAPKCEASA-N -1 0 190.239 0.619 10 0 ACAERM CCn1c(C(=O)[O-])c[nH]c1=S 117002605 572345188 /nfs/dbraw/zinc/34/51/88/572345188.db2.gz ODFNTFNMFHWLFF-UHFFFAOYSA-N -1 0 172.209 0.890 10 0 ACAERM CCCCS[C@H](O)C(=O)[O-] 60274174 572345348 /nfs/dbraw/zinc/34/53/48/572345348.db2.gz OPUXXHFNAHGVRW-LURJTMIESA-N -1 0 164.226 0.923 10 0 ACAERM COC(=O)C[N-]C(=S)SC 196613190 572346640 /nfs/dbraw/zinc/34/66/40/572346640.db2.gz RODCORVYHAEDHA-UHFFFAOYSA-N -1 0 179.266 0.397 10 0 ACAERM CC(C)[C@H](O)[C@H](O)CCCC(=O)[O-] 238218931 572348366 /nfs/dbraw/zinc/34/83/66/572348366.db2.gz IJINEKCKUOEFSG-APPZFPTMSA-N -1 0 190.239 0.619 10 0 ACAERM COc1cccnc1[C@@H](O)C(=O)[O-] 235009135 572347979 /nfs/dbraw/zinc/34/79/79/572347979.db2.gz YEPIEDZYDSGBEZ-SSDOTTSWSA-N -1 0 183.163 0.208 10 0 ACAERM CCC(CC)(C(N)=O)[C@H](C)C(=O)[O-] 238218994 572348144 /nfs/dbraw/zinc/34/81/44/572348144.db2.gz PGVOQRSOUXBJQE-ZCFIWIBFSA-N -1 0 187.239 0.999 10 0 ACAERM CO[N-]C(=O)CSc1ncco1 307984922 572348205 /nfs/dbraw/zinc/34/82/05/572348205.db2.gz QUTDMIZZQXJVDG-UHFFFAOYSA-N -1 0 188.208 0.444 10 0 ACAERM CCC[C@@H](C[C@@H](C)O)S(=O)(=O)[O-] 238218272 572348634 /nfs/dbraw/zinc/34/86/34/572348634.db2.gz NOYNQAZWGRCKDM-RQJHMYQMSA-N -1 0 196.268 0.814 10 0 ACAERM Cc1ccc(C(=O)[O-])c(Cl)[n+]1[O-] 196817382 572349995 /nfs/dbraw/zinc/34/99/95/572349995.db2.gz QKTMHYSKHMCZOK-UHFFFAOYSA-N -1 0 187.582 0.980 10 0 ACAERM C/C(=C/C(=O)NCC(C)C)C(=O)[O-] 307986366 572350189 /nfs/dbraw/zinc/35/01/89/572350189.db2.gz KBUXJUQAIQZDHR-DAXSKMNVSA-N -1 0 185.223 0.790 10 0 ACAERM CO[C@@H]1[C@H](C(=O)[O-])C12CC2 76575230 572351241 /nfs/dbraw/zinc/35/12/41/572351241.db2.gz PNLPCIRAKCFLEU-RFZPGFLSSA-N -1 0 142.154 0.496 10 0 ACAERM O=C([O-])[C@H]1COC[C@H]1F 76573280 572351478 /nfs/dbraw/zinc/35/14/78/572351478.db2.gz SGMXGNVDKCRUNA-IUYQGCFVSA-N -1 0 134.106 0.056 10 0 ACAERM O=C([O-])CC[C@H]1CCC1=O 76575252 572351724 /nfs/dbraw/zinc/35/17/24/572351724.db2.gz KACZUWMOCCALHC-RXMQYKEDSA-N -1 0 142.154 0.830 10 0 ACAERM O=C([O-])CC[C@H]1C[C@@H]1O 76572788 572351782 /nfs/dbraw/zinc/35/17/82/572351782.db2.gz KULPCTHLDPWXDD-WHFBIAKZSA-N -1 0 130.143 0.232 10 0 ACAERM O=C([O-])CC[C@@H]1CCC1=O 76575247 572351803 /nfs/dbraw/zinc/35/18/03/572351803.db2.gz KACZUWMOCCALHC-YFKPBYRVSA-N -1 0 142.154 0.830 10 0 ACAERM CC[C@H](C)NC(=O)/C(C)=C\C(=O)[O-] 307986415 572351900 /nfs/dbraw/zinc/35/19/00/572351900.db2.gz KDXOMCOCYFUSOU-RBSILHGTSA-N -1 0 185.223 0.932 10 0 ACAERM O=C([O-])CC[C@@H]1C[C@H]1O 76572782 572351905 /nfs/dbraw/zinc/35/19/05/572351905.db2.gz KULPCTHLDPWXDD-RFZPGFLSSA-N -1 0 130.143 0.232 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2CO[C@@H]2C1 76575260 572351933 /nfs/dbraw/zinc/35/19/33/572351933.db2.gz WDIBGNFEBDRGIQ-NGJCXOISSA-N -1 0 142.154 0.496 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2CO[C@H]2C1 76575264 572352167 /nfs/dbraw/zinc/35/21/67/572352167.db2.gz WDIBGNFEBDRGIQ-SRQIZXRXSA-N -1 0 142.154 0.496 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])C12COC2 76575215 572352207 /nfs/dbraw/zinc/35/22/07/572352207.db2.gz MGORSQKTTAUZMQ-CRCLSJGQSA-N -1 0 142.154 0.354 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])C12CC2 76575240 572352252 /nfs/dbraw/zinc/35/22/52/572352252.db2.gz PNLPCIRAKCFLEU-CRCLSJGQSA-N -1 0 142.154 0.496 10 0 ACAERM O=C([O-])[C@H]1COC[C@@H]1F 76573286 572352306 /nfs/dbraw/zinc/35/23/06/572352306.db2.gz SGMXGNVDKCRUNA-IMJSIDKUSA-N -1 0 134.106 0.056 10 0 ACAERM O=C([O-])CC[C@H]1C[C@H]1O 76572778 572352363 /nfs/dbraw/zinc/35/23/63/572352363.db2.gz KULPCTHLDPWXDD-CRCLSJGQSA-N -1 0 130.143 0.232 10 0 ACAERM CO[C@H]1[C@@H](C(=O)[O-])C12CC2 76575243 572352561 /nfs/dbraw/zinc/35/25/61/572352561.db2.gz PNLPCIRAKCFLEU-WHFBIAKZSA-N -1 0 142.154 0.496 10 0 ACAERM [NH3+][C@H](C(=O)[O-])C12CC(CC(=O)[O-])(C1)C2 238643373 572352692 /nfs/dbraw/zinc/35/26/92/572352692.db2.gz BXEJQFDDVMCVLN-KXNKJCORSA-N -1 0 199.206 0.043 10 0 ACAERM O=C([O-])[C@@H]1COC[C@@H]1F 76573290 572352700 /nfs/dbraw/zinc/35/27/00/572352700.db2.gz SGMXGNVDKCRUNA-DMTCNVIQSA-N -1 0 134.106 0.056 10 0 ACAERM O=C([O-])C[C@@H]1CCS1 76573144 572352760 /nfs/dbraw/zinc/35/27/60/572352760.db2.gz ISBDVSNAGKBELK-BYPYZUCNSA-N -1 0 132.184 0.967 10 0 ACAERM O=C([O-])C[C@@H]1CCC1=O 76571978 572352939 /nfs/dbraw/zinc/35/29/39/572352939.db2.gz WECRIHZJRUOINY-BYPYZUCNSA-N -1 0 128.127 0.440 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])C12COC2 76575223 572353174 /nfs/dbraw/zinc/35/31/74/572353174.db2.gz MGORSQKTTAUZMQ-WHFBIAKZSA-N -1 0 142.154 0.354 10 0 ACAERM Cc1o[n-]c(=O)c1C=O 76571471 572353296 /nfs/dbraw/zinc/35/32/96/572353296.db2.gz BKVOECNYSHPYIS-UHFFFAOYSA-N -1 0 127.099 0.501 10 0 ACAERM CNC(=O)[C@@H](C)CCC(=O)[O-] 76579861 572355293 /nfs/dbraw/zinc/35/52/93/572355293.db2.gz PRPKPXPLWHZRMA-YFKPBYRVSA-N -1 0 159.185 0.233 10 0 ACAERM O=C([O-])[C@H]1CC2(CC2)CO1 687824890 572353468 /nfs/dbraw/zinc/35/34/68/572353468.db2.gz XTNAJIDFUNLCHY-RXMQYKEDSA-N -1 0 142.154 0.640 10 0 ACAERM O=C([O-])[C@@H]1COC[C@H]1F 76573283 572353556 /nfs/dbraw/zinc/35/35/56/572353556.db2.gz SGMXGNVDKCRUNA-QWWZWVQMSA-N -1 0 134.106 0.056 10 0 ACAERM CO[C@H]1[C@H](C(=O)[O-])C12CC2 76575236 572353561 /nfs/dbraw/zinc/35/35/61/572353561.db2.gz PNLPCIRAKCFLEU-UHNVWZDZSA-N -1 0 142.154 0.496 10 0 ACAERM CCNC(=O)[C@@H](CC)CC(=O)[O-] 76580329 572356102 /nfs/dbraw/zinc/35/61/02/572356102.db2.gz PYOYAADFUCKKKI-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM C=C/C=C/[C@H](CC(=O)[O-])OC=O 238644938 572353850 /nfs/dbraw/zinc/35/38/50/572353850.db2.gz GWTMIQYCEKLQPU-KGGZQZJCSA-N -1 0 170.164 0.745 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])C12COC2 76575211 572353671 /nfs/dbraw/zinc/35/36/71/572353671.db2.gz MGORSQKTTAUZMQ-RFZPGFLSSA-N -1 0 142.154 0.354 10 0 ACAERM O=C([O-])CC[C@@]1(C(=O)[O-])CCC[NH2+]1 238644668 572353771 /nfs/dbraw/zinc/35/37/71/572353771.db2.gz SVGBLCCOFZQKQQ-MRVPVSSYSA-N -1 0 187.195 0.058 10 0 ACAERM O=C([O-])C[C@H]1CCC1=O 76571982 572353828 /nfs/dbraw/zinc/35/38/28/572353828.db2.gz WECRIHZJRUOINY-SCSAIBSYSA-N -1 0 128.127 0.440 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])C12COC2 76575219 572353934 /nfs/dbraw/zinc/35/39/34/572353934.db2.gz MGORSQKTTAUZMQ-UHNVWZDZSA-N -1 0 142.154 0.354 10 0 ACAERM O=C([O-])c1cc(OCCO)ccc1O 238647568 572354002 /nfs/dbraw/zinc/35/40/02/572354002.db2.gz KIZVDHLZIAJSET-UHFFFAOYSA-N -1 0 198.174 0.462 10 0 ACAERM CC[C@@H](CCC(=O)NC)C(=O)[O-] 76580367 572355851 /nfs/dbraw/zinc/35/58/51/572355851.db2.gz VCHRMMHLWDOCIX-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM Cc1cc(CC(=O)[O-])c(C=O)[nH]1 140943682 572355854 /nfs/dbraw/zinc/35/58/54/572355854.db2.gz FJGBTEMKNSAWRR-UHFFFAOYSA-N -1 0 167.164 0.763 10 0 ACAERM C[C@H](CCC(=O)[O-])C(=O)N(C)C 76580364 572356007 /nfs/dbraw/zinc/35/60/07/572356007.db2.gz QJMVGDCHVQZJHS-ZCFIWIBFSA-N -1 0 173.212 0.576 10 0 ACAERM O=C([O-])CC[C@H]1CC[C@@H]1O 76576586 572354536 /nfs/dbraw/zinc/35/45/36/572354536.db2.gz MECUFXSTMGXQLK-RITPCOANSA-N -1 0 144.170 0.622 10 0 ACAERM CCC[C@@H](CC(=O)NC)C(=O)[O-] 76580340 572354600 /nfs/dbraw/zinc/35/46/00/572354600.db2.gz QNAQNNVIYWCYRG-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM CCNC(=O)CC[C@H](C)C(=O)[O-] 76580374 572354626 /nfs/dbraw/zinc/35/46/26/572354626.db2.gz BDJMTAVHZSOKLL-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM CCNC(=O)[C@@H](C)CCC(=O)[O-] 76580355 572354693 /nfs/dbraw/zinc/35/46/93/572354693.db2.gz ZZNKITLBKICKBE-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM NN(N=O)[C@@H](C(=O)[O-])c1ccccc1 238647619 572354851 /nfs/dbraw/zinc/35/48/51/572354851.db2.gz UGUBUMKDCKMXSE-SSDOTTSWSA-N -1 0 195.178 0.669 10 0 ACAERM C[C@H](CCC(=O)N(C)C)C(=O)[O-] 76580378 572354853 /nfs/dbraw/zinc/35/48/53/572354853.db2.gz KPXYOOSTHMRYFN-ZCFIWIBFSA-N -1 0 173.212 0.576 10 0 ACAERM O=C([O-])CC[C@H]1CC[C@H]1O 76576589 572354883 /nfs/dbraw/zinc/35/48/83/572354883.db2.gz MECUFXSTMGXQLK-PHDIDXHHSA-N -1 0 144.170 0.622 10 0 ACAERM O=C([O-])[C@@H]1COCC[C@@H]1F 76577672 572354974 /nfs/dbraw/zinc/35/49/74/572354974.db2.gz VBOPEBJJRQVXFW-UHNVWZDZSA-N -1 0 148.133 0.446 10 0 ACAERM CC[C@H](CC(=O)[O-])C(=O)NC 76579857 572355174 /nfs/dbraw/zinc/35/51/74/572355174.db2.gz PQLJYPQVWANCRO-RXMQYKEDSA-N -1 0 159.185 0.233 10 0 ACAERM CC[C@H](CC(=O)[O-])C(=O)N(C)C 76580337 572355200 /nfs/dbraw/zinc/35/52/00/572355200.db2.gz SGXSAJRUPMHRSR-ZCFIWIBFSA-N -1 0 173.212 0.576 10 0 ACAERM O=C([O-])CCCCC(=O)CCCO 238647837 572355214 /nfs/dbraw/zinc/35/52/14/572355214.db2.gz ZBDFVHMCHVBABX-UHFFFAOYSA-N -1 0 188.223 0.973 10 0 ACAERM CCC[C@@H](CC(=O)[O-])C(=O)NC 76580324 572355264 /nfs/dbraw/zinc/35/52/64/572355264.db2.gz MSPQKDPPZKNRIB-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM NN(N=O)[C@H](C(=O)[O-])c1ccccc1 238647640 572355304 /nfs/dbraw/zinc/35/53/04/572355304.db2.gz UGUBUMKDCKMXSE-ZETCQYMHSA-N -1 0 195.178 0.669 10 0 ACAERM O=C([O-])CCC(=O)CCCO 238647790 572355390 /nfs/dbraw/zinc/35/53/90/572355390.db2.gz SUSHVNYUYLBYRF-UHFFFAOYSA-N -1 0 160.169 0.193 10 0 ACAERM CCNC(=O)C[C@H](CC)C(=O)[O-] 76580344 572355490 /nfs/dbraw/zinc/35/54/90/572355490.db2.gz FCMHXGGRKWBORG-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])CC[C@@H]1CC[C@@H]1O 76576579 572355508 /nfs/dbraw/zinc/35/55/08/572355508.db2.gz MECUFXSTMGXQLK-WDSKDSINSA-N -1 0 144.170 0.622 10 0 ACAERM O=C([O-])[C@@H]1CSC[C@@H]1F 76577984 572355634 /nfs/dbraw/zinc/35/56/34/572355634.db2.gz SBSHGWJUWZRDPR-DMTCNVIQSA-N -1 0 150.174 0.772 10 0 ACAERM CC[C@@H](CC(=O)NC)C(=O)[O-] 76579858 572355718 /nfs/dbraw/zinc/35/57/18/572355718.db2.gz BZBACAOILYBRSK-YFKPBYRVSA-N -1 0 159.185 0.233 10 0 ACAERM CC[C@@H](CCC(=O)[O-])C(=O)NC 76580349 572355748 /nfs/dbraw/zinc/35/57/48/572355748.db2.gz OFIIJLVLMAUKFR-LURJTMIESA-N -1 0 173.212 0.623 10 0 ACAERM CCNC(=O)C[C@@H](CC)C(=O)[O-] 76580347 572355769 /nfs/dbraw/zinc/35/57/69/572355769.db2.gz FCMHXGGRKWBORG-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM CCC[C@H](CC(=O)NC)C(=O)[O-] 76580342 572355822 /nfs/dbraw/zinc/35/58/22/572355822.db2.gz QNAQNNVIYWCYRG-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])[C@@H]1CSC[C@H]1F 76577976 572355842 /nfs/dbraw/zinc/35/58/42/572355842.db2.gz SBSHGWJUWZRDPR-QWWZWVQMSA-N -1 0 150.174 0.772 10 0 ACAERM CNC(=O)CC[C@H](C)C(=O)[O-] 76579863 572355891 /nfs/dbraw/zinc/35/58/91/572355891.db2.gz XNRCSSAZPTVAKK-YFKPBYRVSA-N -1 0 159.185 0.233 10 0 ACAERM O=C([O-])[C@H]1CSC[C@@H]1F 76577981 572355985 /nfs/dbraw/zinc/35/59/85/572355985.db2.gz SBSHGWJUWZRDPR-IMJSIDKUSA-N -1 0 150.174 0.772 10 0 ACAERM O=C([O-])[C@@H]1COCC[C@H]1F 76577667 572356165 /nfs/dbraw/zinc/35/61/65/572356165.db2.gz VBOPEBJJRQVXFW-RFZPGFLSSA-N -1 0 148.133 0.446 10 0 ACAERM O=C([O-])[C@@H]1CC2(CC2)CO1 687824891 572356168 /nfs/dbraw/zinc/35/61/68/572356168.db2.gz XTNAJIDFUNLCHY-YFKPBYRVSA-N -1 0 142.154 0.640 10 0 ACAERM C[C@@H](CCC(=O)[O-])C(=O)N(C)C 76580361 572356252 /nfs/dbraw/zinc/35/62/52/572356252.db2.gz QJMVGDCHVQZJHS-LURJTMIESA-N -1 0 173.212 0.576 10 0 ACAERM CNC(=O)[C@H](C)CCC(=O)[O-] 76579862 572356305 /nfs/dbraw/zinc/35/63/05/572356305.db2.gz PRPKPXPLWHZRMA-RXMQYKEDSA-N -1 0 159.185 0.233 10 0 ACAERM CCC[C@H](CC(=O)[O-])C(=O)NC 76580326 572356412 /nfs/dbraw/zinc/35/64/12/572356412.db2.gz MSPQKDPPZKNRIB-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])[C@H]1COCC[C@@H]1F 76577670 572356448 /nfs/dbraw/zinc/35/64/48/572356448.db2.gz VBOPEBJJRQVXFW-WHFBIAKZSA-N -1 0 148.133 0.446 10 0 ACAERM CC[C@H](CCC(=O)[O-])C(=O)NC 76580352 572356571 /nfs/dbraw/zinc/35/65/71/572356571.db2.gz OFIIJLVLMAUKFR-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])[C@H]1CSC[C@H]1F 76577974 572356682 /nfs/dbraw/zinc/35/66/82/572356682.db2.gz SBSHGWJUWZRDPR-IUYQGCFVSA-N -1 0 150.174 0.772 10 0 ACAERM CNC(=O)CC[C@@H](C)C(=O)[O-] 76579864 572356657 /nfs/dbraw/zinc/35/66/57/572356657.db2.gz XNRCSSAZPTVAKK-RXMQYKEDSA-N -1 0 159.185 0.233 10 0 ACAERM CCNC(=O)CC[C@@H](C)C(=O)[O-] 76580371 572356703 /nfs/dbraw/zinc/35/67/03/572356703.db2.gz BDJMTAVHZSOKLL-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])[C@H]1COCC[C@H]1F 76577666 572356711 /nfs/dbraw/zinc/35/67/11/572356711.db2.gz VBOPEBJJRQVXFW-CRCLSJGQSA-N -1 0 148.133 0.446 10 0 ACAERM CCNC(=O)[C@H](C)CCC(=O)[O-] 76580358 572356774 /nfs/dbraw/zinc/35/67/74/572356774.db2.gz ZZNKITLBKICKBE-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])CC1(CCO)CC1 76576495 572356780 /nfs/dbraw/zinc/35/67/80/572356780.db2.gz JXWNTPBABKWCPF-UHFFFAOYSA-N -1 0 144.170 0.624 10 0 ACAERM CC[C@H](CCC(=O)NC)C(=O)[O-] 76580368 572356917 /nfs/dbraw/zinc/35/69/17/572356917.db2.gz VCHRMMHLWDOCIX-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])[C@@H](O)CCCc1ccccn1 238669232 572357022 /nfs/dbraw/zinc/35/70/22/572357022.db2.gz ARPQMAOBIJCPCT-VIFPVBQESA-N -1 0 195.218 0.850 10 0 ACAERM CC[C@@H](CC(=O)[O-])C(=O)N(C)C 76580333 572357068 /nfs/dbraw/zinc/35/70/68/572357068.db2.gz SGXSAJRUPMHRSR-LURJTMIESA-N -1 0 173.212 0.576 10 0 ACAERM O=C([O-])CC[C@@H]1CC[C@H]1O 76576582 572357082 /nfs/dbraw/zinc/35/70/82/572357082.db2.gz MECUFXSTMGXQLK-NTSWFWBYSA-N -1 0 144.170 0.622 10 0 ACAERM CC[C@H](CC(=O)NC)C(=O)[O-] 76579860 572357097 /nfs/dbraw/zinc/35/70/97/572357097.db2.gz BZBACAOILYBRSK-RXMQYKEDSA-N -1 0 159.185 0.233 10 0 ACAERM C[C@@H](CCC(=O)N(C)C)C(=O)[O-] 76580375 572357137 /nfs/dbraw/zinc/35/71/37/572357137.db2.gz KPXYOOSTHMRYFN-LURJTMIESA-N -1 0 173.212 0.576 10 0 ACAERM CCNC(=O)[C@H](CC)CC(=O)[O-] 76580331 572357160 /nfs/dbraw/zinc/35/71/60/572357160.db2.gz PYOYAADFUCKKKI-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](CCCCO)O1 238665518 572357407 /nfs/dbraw/zinc/35/74/07/572357407.db2.gz IYJXDYGEXOFPAZ-JGVFFNPUSA-N -1 0 188.223 0.781 10 0 ACAERM Cn1cc(C=O)cc1CC(=O)[O-] 76595741 572357601 /nfs/dbraw/zinc/35/76/01/572357601.db2.gz KNMADHRETNUBNO-UHFFFAOYSA-N -1 0 167.164 0.465 10 0 ACAERM O=C([O-])C1=NO[C@@H](CCCCO)C1 238665153 572357703 /nfs/dbraw/zinc/35/77/03/572357703.db2.gz CHWXZMDOTPOFKT-LURJTMIESA-N -1 0 187.195 0.379 10 0 ACAERM O=C([O-])C(=O)CC(=O)N1CCCCC1 238667263 572357737 /nfs/dbraw/zinc/35/77/37/572357737.db2.gz LXCUQMMTUOQHQI-UHFFFAOYSA-N -1 0 199.206 0.043 10 0 ACAERM CCC[C@@H](CC(=O)[O-])C(=O)N(C)C 76581148 572357857 /nfs/dbraw/zinc/35/78/57/572357857.db2.gz QJQNVTAWYLVRNZ-ZETCQYMHSA-N -1 0 187.239 0.966 10 0 ACAERM CNC(=O)[C@@H](CCC(=O)[O-])C(C)C 76581197 572357956 /nfs/dbraw/zinc/35/79/56/572357956.db2.gz ADAZFYWLADXWIR-ZETCQYMHSA-N -1 0 187.239 0.869 10 0 ACAERM CC[C@@H](CCC(=O)N(C)C)C(=O)[O-] 76581252 572358131 /nfs/dbraw/zinc/35/81/31/572358131.db2.gz FEIDTMFAPYDQML-ZETCQYMHSA-N -1 0 187.239 0.966 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](CCCCO)O1 238665489 572358199 /nfs/dbraw/zinc/35/81/99/572358199.db2.gz IYJXDYGEXOFPAZ-YUMQZZPRSA-N -1 0 188.223 0.781 10 0 ACAERM Cc1c(C=O)cn(C)c1C(=O)[O-] 76595730 572358547 /nfs/dbraw/zinc/35/85/47/572358547.db2.gz GARFZSHKDLFTKM-UHFFFAOYSA-N -1 0 167.164 0.844 10 0 ACAERM O=C1CCc2c(o[n-]c2=O)C1 76589453 572358575 /nfs/dbraw/zinc/35/85/75/572358575.db2.gz DNUPHYOZQHIHLT-UHFFFAOYSA-N -1 0 153.137 0.438 10 0 ACAERM CC(C)[C@H](CN1CCCC1=O)C(=O)[O-] 83593469 572358644 /nfs/dbraw/zinc/35/86/44/572358644.db2.gz TZJMIZRHGFOCAA-QMMMGPOBSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@@H](CCC(=O)NC1CC1)C(=O)[O-] 76580862 572358686 /nfs/dbraw/zinc/35/86/86/572358686.db2.gz PBPWPENIZUNAAQ-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM CC(C)(CCOCCO)C(=O)[O-] 83638751 572358702 /nfs/dbraw/zinc/35/87/02/572358702.db2.gz OHDDJAOXDBWFPA-UHFFFAOYSA-N -1 0 176.212 0.496 10 0 ACAERM CCC[C@H](CC(=O)[O-])C(=O)N(C)C 76581153 572358781 /nfs/dbraw/zinc/35/87/81/572358781.db2.gz QJQNVTAWYLVRNZ-SSDOTTSWSA-N -1 0 187.239 0.966 10 0 ACAERM CC[C@H](CCC(=O)N(C)C)C(=O)[O-] 76581255 572358800 /nfs/dbraw/zinc/35/88/00/572358800.db2.gz FEIDTMFAPYDQML-SSDOTTSWSA-N -1 0 187.239 0.966 10 0 ACAERM C[C@H](CCC(=O)[O-])C(=O)NC1CC1 76580853 572358831 /nfs/dbraw/zinc/35/88/31/572358831.db2.gz OMYOQGWGDAAIMW-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM CCn1cnc(C(=O)[O-])c1C 76589993 572358909 /nfs/dbraw/zinc/35/89/09/572358909.db2.gz FFTUTTMSCWVZMF-UHFFFAOYSA-N -1 0 154.169 0.910 10 0 ACAERM CC(C)(CCOCCCO)C(=O)[O-] 83638757 572361264 /nfs/dbraw/zinc/36/12/64/572361264.db2.gz UWMPXFFXHDAYHM-UHFFFAOYSA-N -1 0 190.239 0.886 10 0 ACAERM CNC(=O)CC[C@H](C(=O)[O-])C(C)C 76581237 572359037 /nfs/dbraw/zinc/35/90/37/572359037.db2.gz OAFDKPUKRBDTJH-ZETCQYMHSA-N -1 0 187.239 0.869 10 0 ACAERM Cc1ccn(C)c1C(=O)C(=O)[O-] 76595736 572359069 /nfs/dbraw/zinc/35/90/69/572359069.db2.gz QCLYBPVYHHKCHY-UHFFFAOYSA-N -1 0 167.164 0.601 10 0 ACAERM CNC(=O)CC[C@@H](C(=O)[O-])C(C)C 76581234 572359196 /nfs/dbraw/zinc/35/91/96/572359196.db2.gz OAFDKPUKRBDTJH-SSDOTTSWSA-N -1 0 187.239 0.869 10 0 ACAERM Cc1c(C(=O)[O-])c(O)cn1C 76590471 572359255 /nfs/dbraw/zinc/35/92/55/572359255.db2.gz KOLJTIKQNGOTEC-UHFFFAOYSA-N -1 0 155.153 0.737 10 0 ACAERM CC[C@H](CCC(=O)[O-])C(=O)N(C)C 76581219 572359281 /nfs/dbraw/zinc/35/92/81/572359281.db2.gz WHKVVNPPSWIWPH-SSDOTTSWSA-N -1 0 187.239 0.966 10 0 ACAERM O=C1COCc2o[n-]c(=O)c21 76590460 572359356 /nfs/dbraw/zinc/35/93/56/572359356.db2.gz QBYZWSUCXYMXKH-UHFFFAOYSA-N -1 0 155.109 0.093 10 0 ACAERM CNC(=O)[C@H](CCC(=O)[O-])C(C)C 76581193 572359509 /nfs/dbraw/zinc/35/95/09/572359509.db2.gz ADAZFYWLADXWIR-SSDOTTSWSA-N -1 0 187.239 0.869 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2OC[C@H]2C1 76591523 572361285 /nfs/dbraw/zinc/36/12/85/572361285.db2.gz AFFJOXHWIKEORB-FSDSQADBSA-N -1 0 156.181 0.886 10 0 ACAERM CC[C@@H](CC(=O)[O-])C(=O)NC1CC1 76580836 572359799 /nfs/dbraw/zinc/35/97/99/572359799.db2.gz SEOINZXTCJECRQ-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])[C@@H](O)CCc1ccco1 238672245 572359820 /nfs/dbraw/zinc/35/98/20/572359820.db2.gz KPGZCSKUQGXPOY-ZETCQYMHSA-N -1 0 170.164 0.658 10 0 ACAERM C=Cc1nnc([C@H](N)CCC(=O)[O-])o1 238656568 572359824 /nfs/dbraw/zinc/35/98/24/572359824.db2.gz IBNWLHVIYVTGOT-RXMQYKEDSA-N -1 0 197.194 0.577 10 0 ACAERM O=C([O-])CC[C@H]1OCCC1=O 76592937 572361294 /nfs/dbraw/zinc/36/12/94/572361294.db2.gz SJUOFIVVVXVDFA-ZCFIWIBFSA-N -1 0 158.153 0.209 10 0 ACAERM Cn1c(C(=O)[O-])cc2c1CCO2 76595738 572360056 /nfs/dbraw/zinc/36/00/56/572360056.db2.gz FQBWJUWPQWMAFJ-UHFFFAOYSA-N -1 0 167.164 0.658 10 0 ACAERM C[C@H](CCC(=O)NC1CC1)C(=O)[O-] 76580863 572360075 /nfs/dbraw/zinc/36/00/75/572360075.db2.gz PBPWPENIZUNAAQ-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM CO[N-]C(=O)CSC[C@H](C)CO 307998393 572360083 /nfs/dbraw/zinc/36/00/83/572360083.db2.gz XTKLAJSJFZUPMZ-ZCFIWIBFSA-N -1 0 193.268 0.026 10 0 ACAERM CC[C@@H](CN1CCNC1=O)C(=O)[O-] 83593529 572360104 /nfs/dbraw/zinc/36/01/04/572360104.db2.gz OATJFIOGZACMBH-LURJTMIESA-N -1 0 186.211 0.122 10 0 ACAERM CC[C@H](CC(=O)[O-])C(=O)NC1CC1 76580839 572360396 /nfs/dbraw/zinc/36/03/96/572360396.db2.gz SEOINZXTCJECRQ-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](CCC(=O)[O-])C(=O)NC1CC1 76580852 572360449 /nfs/dbraw/zinc/36/04/49/572360449.db2.gz OMYOQGWGDAAIMW-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM CC(C)(CCn1cncn1)C(=O)[O-] 83638617 572360606 /nfs/dbraw/zinc/36/06/06/572360606.db2.gz LZYLBAFTLUWMLP-UHFFFAOYSA-N -1 0 183.211 0.779 10 0 ACAERM CC[C@H](CN1CCNC1=O)C(=O)[O-] 83593531 572360619 /nfs/dbraw/zinc/36/06/19/572360619.db2.gz OATJFIOGZACMBH-ZCFIWIBFSA-N -1 0 186.211 0.122 10 0 ACAERM CC(C)[C@@H](CN1CCCC1=O)C(=O)[O-] 83593467 572360749 /nfs/dbraw/zinc/36/07/49/572360749.db2.gz TZJMIZRHGFOCAA-MRVPVSSYSA-N -1 0 199.250 0.966 10 0 ACAERM CO[C@@H]1[C@H](C(=O)[O-])C12CCC2 76591478 572360987 /nfs/dbraw/zinc/36/09/87/572360987.db2.gz WZXDXYDAQSNNCW-PHDIDXHHSA-N -1 0 156.181 0.886 10 0 ACAERM CC[C@@H](CN1CCOC1=O)C(=O)[O-] 83593520 572361338 /nfs/dbraw/zinc/36/13/38/572361338.db2.gz DXVKCICARQJXBW-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])C12CCC2 76591484 572361507 /nfs/dbraw/zinc/36/15/07/572361507.db2.gz WZXDXYDAQSNNCW-NTSWFWBYSA-N -1 0 156.181 0.886 10 0 ACAERM CC[C@H](CN1CCOC1=O)C(=O)[O-] 83593521 572361576 /nfs/dbraw/zinc/36/15/76/572361576.db2.gz DXVKCICARQJXBW-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM CO[C@H]1[C@@H](C(=O)[O-])C12CCC2 76591487 572361704 /nfs/dbraw/zinc/36/17/04/572361704.db2.gz WZXDXYDAQSNNCW-WDSKDSINSA-N -1 0 156.181 0.886 10 0 ACAERM O=C([O-])[C@H]1[C@H](O)C12CCCC2 76591433 572361808 /nfs/dbraw/zinc/36/18/08/572361808.db2.gz SLFVBAZFCKIEDC-RITPCOANSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@H]1[C@@H](O)C12CCCC2 76591460 572362019 /nfs/dbraw/zinc/36/20/19/572362019.db2.gz SLFVBAZFCKIEDC-PHDIDXHHSA-N -1 0 156.181 0.622 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@@H]1C1CC1 76591515 572362029 /nfs/dbraw/zinc/36/20/29/572362029.db2.gz MJFLCQJFXMOGCC-ACZMJKKPSA-N -1 0 156.181 0.742 10 0 ACAERM O=C([O-])C1C[C@H]2COC[C@@H]2C1 76591542 572362161 /nfs/dbraw/zinc/36/21/61/572362161.db2.gz USBNQIQBWXCNPI-BQBZGAKWSA-N -1 0 156.181 0.744 10 0 ACAERM O=C([O-])CC[C@H]1COCC1=O 76592942 572362320 /nfs/dbraw/zinc/36/23/20/572362320.db2.gz DKHYWDDMMTZWGC-YFKPBYRVSA-N -1 0 158.153 0.067 10 0 ACAERM O=C([O-])C1=NO[C@H](CCCCO)C1 238663192 572362388 /nfs/dbraw/zinc/36/23/88/572362388.db2.gz CHWXZMDOTPOFKT-ZCFIWIBFSA-N -1 0 187.195 0.379 10 0 ACAERM O=C([O-])CC[C@@H]1OCCC1=O 76592938 572362425 /nfs/dbraw/zinc/36/24/25/572362425.db2.gz SJUOFIVVVXVDFA-LURJTMIESA-N -1 0 158.153 0.209 10 0 ACAERM O=C([O-])[C@@H]1[C@H](O)C12CCCC2 76591431 572362453 /nfs/dbraw/zinc/36/24/53/572362453.db2.gz SLFVBAZFCKIEDC-WDSKDSINSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2OC[C@@H]2C1 76591516 572362564 /nfs/dbraw/zinc/36/25/64/572362564.db2.gz AFFJOXHWIKEORB-DSYKOEDSSA-N -1 0 156.181 0.886 10 0 ACAERM CO[C@H]1[C@H](C(=O)[O-])C12CCC2 76591482 572362588 /nfs/dbraw/zinc/36/25/88/572362588.db2.gz WZXDXYDAQSNNCW-RITPCOANSA-N -1 0 156.181 0.886 10 0 ACAERM O=[S@@]([O-])Nc1ccccc1O 141028385 572362610 /nfs/dbraw/zinc/36/26/10/572362610.db2.gz MXHMYVXUQHDUPB-UHFFFAOYSA-N -1 0 173.193 0.941 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2OC[C@H]2C1 76591526 572362818 /nfs/dbraw/zinc/36/28/18/572362818.db2.gz AFFJOXHWIKEORB-QYNIQEEDSA-N -1 0 156.181 0.886 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@H]1C1CC1 76591507 572363049 /nfs/dbraw/zinc/36/30/49/572363049.db2.gz MJFLCQJFXMOGCC-VQVTYTSYSA-N -1 0 156.181 0.742 10 0 ACAERM O=C([O-])CC[C@@H]1COCC1=O 76592945 572363101 /nfs/dbraw/zinc/36/31/01/572363101.db2.gz DKHYWDDMMTZWGC-RXMQYKEDSA-N -1 0 158.153 0.067 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2OC[C@@H]2C1 76591520 572363138 /nfs/dbraw/zinc/36/31/38/572363138.db2.gz AFFJOXHWIKEORB-VQVTYTSYSA-N -1 0 156.181 0.886 10 0 ACAERM O=C([O-])[C@@H]1[C@@H](O)C12CCCC2 76591438 572363320 /nfs/dbraw/zinc/36/33/20/572363320.db2.gz SLFVBAZFCKIEDC-NTSWFWBYSA-N -1 0 156.181 0.622 10 0 ACAERM Cc1noc(CC(=O)[O-])c1N 76591406 572363387 /nfs/dbraw/zinc/36/33/87/572363387.db2.gz CHRVXMLIOBXKTG-UHFFFAOYSA-N -1 0 156.141 0.192 10 0 ACAERM CCCN(OC)C(=O)CC(=O)[O-] 307999461 572363984 /nfs/dbraw/zinc/36/39/84/572363984.db2.gz FWPUMTARNBSNEB-UHFFFAOYSA-N -1 0 175.184 0.261 10 0 ACAERM O=C([O-])c1n[nH]c(CCF)c1F 141006529 572364131 /nfs/dbraw/zinc/36/41/31/572364131.db2.gz ZJJPFMFRYJJOGU-UHFFFAOYSA-N -1 0 176.122 0.759 10 0 ACAERM O=C([O-])C[C@@H]1CSCC1=O 76593684 572364488 /nfs/dbraw/zinc/36/44/88/572364488.db2.gz VIOJDBWWSXZWGC-SCSAIBSYSA-N -1 0 160.194 0.393 10 0 ACAERM O=C([O-])C[C@H]1CC[S@](=O)C1 76594359 572364534 /nfs/dbraw/zinc/36/45/34/572364534.db2.gz YBLQXKILKYJZIS-GPXNAGAYSA-N -1 0 162.210 0.230 10 0 ACAERM O=C([O-])CC[C@@H]1SC[C@@H]1O 76594328 572364624 /nfs/dbraw/zinc/36/46/24/572364624.db2.gz BOBRKCSRAHIGDJ-WHFBIAKZSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])[C@H]1SCCC[C@@H]1O 76594300 572364757 /nfs/dbraw/zinc/36/47/57/572364757.db2.gz AFAMZJUDTXRMFG-WHFBIAKZSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])C[C@@H]1CC[S@@](=O)C1 76594352 572364798 /nfs/dbraw/zinc/36/47/98/572364798.db2.gz YBLQXKILKYJZIS-RRAGMBSWSA-N -1 0 162.210 0.230 10 0 ACAERM O=C([O-])C[C@H]1CC[S@@](=O)C1 76594358 572364842 /nfs/dbraw/zinc/36/48/42/572364842.db2.gz YBLQXKILKYJZIS-FWOIEVBISA-N -1 0 162.210 0.230 10 0 ACAERM O=C([O-])[C@@H]1SCCC[C@H]1O 76594298 572364896 /nfs/dbraw/zinc/36/48/96/572364896.db2.gz AFAMZJUDTXRMFG-RFZPGFLSSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])C[C@H]1SCCC1=O 76593677 572364935 /nfs/dbraw/zinc/36/49/35/572364935.db2.gz QWARAPJKQRBEHJ-RXMQYKEDSA-N -1 0 160.194 0.536 10 0 ACAERM CN(CCC(=O)[O-])c1ncns1 83650541 572365020 /nfs/dbraw/zinc/36/50/20/572365020.db2.gz NMQDNGXCYNFFCS-UHFFFAOYSA-N -1 0 187.224 0.449 10 0 ACAERM C[C@H](OCCSCCO)C(=O)[O-] 307998590 572365026 /nfs/dbraw/zinc/36/50/26/572365026.db2.gz FDQUFBAWLPPYHT-LURJTMIESA-N -1 0 194.252 0.202 10 0 ACAERM CO[N-]C(=O)CS[C@@H](C)CCO 307999225 572365045 /nfs/dbraw/zinc/36/50/45/572365045.db2.gz YGRFUNPYCWZAAN-LURJTMIESA-N -1 0 193.268 0.168 10 0 ACAERM O=C([O-])C[C@@H]1CSC[C@H]1O 76594320 572365007 /nfs/dbraw/zinc/36/50/07/572365007.db2.gz JZBIJHJDBIGJQC-RFZPGFLSSA-N -1 0 162.210 0.185 10 0 ACAERM O=C([O-])C[C@H]1SCC[C@@H]1O 76594312 572365274 /nfs/dbraw/zinc/36/52/74/572365274.db2.gz VOUWNRWNEYIYBT-CRCLSJGQSA-N -1 0 162.210 0.328 10 0 ACAERM CO[N-]C(=O)CS[C@H](C)CCO 307999226 572365313 /nfs/dbraw/zinc/36/53/13/572365313.db2.gz YGRFUNPYCWZAAN-ZCFIWIBFSA-N -1 0 193.268 0.168 10 0 ACAERM O=C([O-])CC[C@H]1SC[C@@H]1O 76594333 572365352 /nfs/dbraw/zinc/36/53/52/572365352.db2.gz BOBRKCSRAHIGDJ-CRCLSJGQSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])[C@@H]1SCCC[C@@H]1O 76594295 572365423 /nfs/dbraw/zinc/36/54/23/572365423.db2.gz AFAMZJUDTXRMFG-CRCLSJGQSA-N -1 0 162.210 0.328 10 0 ACAERM CCn1ncnc1/C=C\C(=O)[O-] 307998609 572365677 /nfs/dbraw/zinc/36/56/77/572365677.db2.gz FFJFPSVKDCEPKE-ARJAWSKDSA-N -1 0 167.168 0.396 10 0 ACAERM O=C([O-])C[C@H]1CSCC1=O 76593681 572365960 /nfs/dbraw/zinc/36/59/60/572365960.db2.gz VIOJDBWWSXZWGC-BYPYZUCNSA-N -1 0 160.194 0.393 10 0 ACAERM O=C([O-])C[C@@H]1SCC[C@@H]1O 76594316 572366106 /nfs/dbraw/zinc/36/61/06/572366106.db2.gz VOUWNRWNEYIYBT-WHFBIAKZSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])C[C@H]1SCC[C@H]1O 76594305 572366109 /nfs/dbraw/zinc/36/61/09/572366109.db2.gz VOUWNRWNEYIYBT-RFZPGFLSSA-N -1 0 162.210 0.328 10 0 ACAERM C[C@@H](OCCSCCO)C(=O)[O-] 307998591 572366144 /nfs/dbraw/zinc/36/61/44/572366144.db2.gz FDQUFBAWLPPYHT-ZCFIWIBFSA-N -1 0 194.252 0.202 10 0 ACAERM Nc1ncc(/C=C/C(=O)[O-])s1 44214422 572366291 /nfs/dbraw/zinc/36/62/91/572366291.db2.gz KWQIJEYMXFQASO-OWOJBTEDSA-N -1 0 170.193 0.823 10 0 ACAERM O=C([O-])C[C@@H]1SCC[C@H]1O 76594308 572366330 /nfs/dbraw/zinc/36/63/30/572366330.db2.gz VOUWNRWNEYIYBT-UHNVWZDZSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])[C@@H]1CCC[S@@](=O)C1 76594347 572366399 /nfs/dbraw/zinc/36/63/99/572366399.db2.gz VIEQBJKEJDKJKX-FWOIEVBISA-N -1 0 162.210 0.230 10 0 ACAERM C[C@@H]1SC[C@@H](C(=O)[O-])[C@@H]1O 76594293 572366471 /nfs/dbraw/zinc/36/64/71/572366471.db2.gz WMFARTKOLJPZEU-VPENINKCSA-N -1 0 162.210 0.183 10 0 ACAERM O=C([O-])[C@H]1SCCC[C@H]1O 76594302 572366486 /nfs/dbraw/zinc/36/64/86/572366486.db2.gz AFAMZJUDTXRMFG-UHNVWZDZSA-N -1 0 162.210 0.328 10 0 ACAERM O=Cc1cnn2c([O-])cccc12 76594176 572366688 /nfs/dbraw/zinc/36/66/88/572366688.db2.gz JMQXDVUJFBWQGU-UHFFFAOYSA-N -1 0 162.148 0.852 10 0 ACAERM Cn1cc(C(=O)[O-])nc1Cl 76593839 572366722 /nfs/dbraw/zinc/36/67/22/572366722.db2.gz BPUSFTGQUUPULP-UHFFFAOYSA-N -1 0 160.560 0.772 10 0 ACAERM O=C([O-])[C@H]1CCC[S@](=O)C1 76594339 572366875 /nfs/dbraw/zinc/36/68/75/572366875.db2.gz VIEQBJKEJDKJKX-XUOSJQGZSA-N -1 0 162.210 0.230 10 0 ACAERM O=C([O-])CN(c1ncns1)C1CC1 83650521 572366903 /nfs/dbraw/zinc/36/69/03/572366903.db2.gz AHYBEGWWJIOASB-UHFFFAOYSA-N -1 0 199.235 0.592 10 0 ACAERM O=C([O-])CC[C@H]1SCC1=O 76593688 572366925 /nfs/dbraw/zinc/36/69/25/572366925.db2.gz IYTUNPDCGAKHTN-RXMQYKEDSA-N -1 0 160.194 0.536 10 0 ACAERM O=C([O-])C[C@@H]1SCCC1=O 76593680 572366992 /nfs/dbraw/zinc/36/69/92/572366992.db2.gz QWARAPJKQRBEHJ-YFKPBYRVSA-N -1 0 160.194 0.536 10 0 ACAERM O=C([O-])[C@@H]1CCC[S@](=O)C1 76594341 572367071 /nfs/dbraw/zinc/36/70/71/572367071.db2.gz VIEQBJKEJDKJKX-GPXNAGAYSA-N -1 0 162.210 0.230 10 0 ACAERM O=C([O-])CC[C@@H]1SCC1=O 76593686 572367106 /nfs/dbraw/zinc/36/71/06/572367106.db2.gz IYTUNPDCGAKHTN-YFKPBYRVSA-N -1 0 160.194 0.536 10 0 ACAERM O=C([O-])C[C@@H]1CC[S@](=O)C1 76594356 572367226 /nfs/dbraw/zinc/36/72/26/572367226.db2.gz YBLQXKILKYJZIS-XUOSJQGZSA-N -1 0 162.210 0.230 10 0 ACAERM O=C([O-])CC[C@@H]1SC[C@H]1O 76594331 572367517 /nfs/dbraw/zinc/36/75/17/572367517.db2.gz BOBRKCSRAHIGDJ-UHNVWZDZSA-N -1 0 162.210 0.328 10 0 ACAERM CCN(CC(=O)[O-])c1ncns1 83650552 572367658 /nfs/dbraw/zinc/36/76/58/572367658.db2.gz YKPWSBOLCGCVSE-UHFFFAOYSA-N -1 0 187.224 0.449 10 0 ACAERM O=C([O-])CCCNc1ncns1 83650340 572367990 /nfs/dbraw/zinc/36/79/90/572367990.db2.gz VSPDTHRVFVJYMF-UHFFFAOYSA-N -1 0 187.224 0.815 10 0 ACAERM CCC[C@@](C(N)=O)(C(=O)[O-])C(C)C 238222566 572368702 /nfs/dbraw/zinc/36/87/02/572368702.db2.gz PQELWJPLCXNZDX-SECBINFHSA-N -1 0 187.239 0.999 10 0 ACAERM COCc1cc(C)[nH]c(=O)c1C(=O)[O-] 44224678 572369195 /nfs/dbraw/zinc/36/91/95/572369195.db2.gz ANRGWLIGPOVQLM-UHFFFAOYSA-N -1 0 197.190 0.940 10 0 ACAERM Cn1c(C(=O)[O-])cc2n[nH]cc21 76594990 572369257 /nfs/dbraw/zinc/36/92/57/572369257.db2.gz MMBVAQPIIZNJPC-UHFFFAOYSA-N -1 0 165.152 0.600 10 0 ACAERM O=C([O-])[C@H]1COCc2nc[nH]c21 76596389 572369330 /nfs/dbraw/zinc/36/93/30/572369330.db2.gz WHLYKMXXYFJLBZ-BYPYZUCNSA-N -1 0 168.152 0.108 10 0 ACAERM C/C(=C\c1cc[n+]([O-])cc1)C(=O)[O-] 44222252 572369349 /nfs/dbraw/zinc/36/93/49/572369349.db2.gz RNNWPNRXSOVRHL-VOTSOKGWSA-N -1 0 179.175 0.808 10 0 ACAERM O=C([O-])[C@@H]1COCc2nc[nH]c21 76596387 572369381 /nfs/dbraw/zinc/36/93/81/572369381.db2.gz WHLYKMXXYFJLBZ-SCSAIBSYSA-N -1 0 168.152 0.108 10 0 ACAERM CCc1c(N)cc(C(=O)[O-])n1C 76596440 572369786 /nfs/dbraw/zinc/36/97/86/572369786.db2.gz HCPAEMQWKFSRJS-UHFFFAOYSA-N -1 0 168.196 0.868 10 0 ACAERM O=C([O-])c1nccc2nonc12 76594969 572369848 /nfs/dbraw/zinc/36/98/48/572369848.db2.gz ODLUSEONVKLHOE-UHFFFAOYSA-N -1 0 165.108 0.316 10 0 ACAERM O=C([O-])C1(c2ccco2)COC1 76596376 572370703 /nfs/dbraw/zinc/37/07/03/572370703.db2.gz FINMESIVCVBIJW-UHFFFAOYSA-N -1 0 168.148 0.632 10 0 ACAERM O=C([O-])Cn1ccc2oncc21 76595315 572370909 /nfs/dbraw/zinc/37/09/09/572370909.db2.gz FJYOENAQFSXMAO-UHFFFAOYSA-N -1 0 166.136 0.714 10 0 ACAERM Cn1c(C(=O)[O-])cc2ocnc21 76595321 572370916 /nfs/dbraw/zinc/37/09/16/572370916.db2.gz GNJJPMMGYIZSLG-UHFFFAOYSA-N -1 0 166.136 0.865 10 0 ACAERM Cc1cc(C)n(C(=O)CC(=O)[O-])n1 44227301 572371988 /nfs/dbraw/zinc/37/19/88/572371988.db2.gz DMDKWLXTTFXAOX-UHFFFAOYSA-N -1 0 182.179 0.615 10 0 ACAERM CCCCOC(=S)NCC(=O)[O-] 238221603 572372101 /nfs/dbraw/zinc/37/21/01/572372101.db2.gz SVLCQVQZFMFDGN-UHFFFAOYSA-N -1 0 191.252 0.762 10 0 ACAERM Cn1ccc([C@@](C)(O)C(=O)[O-])c1 76597189 572372539 /nfs/dbraw/zinc/37/25/39/572372539.db2.gz MYWIZYXAUHYAPJ-MRVPVSSYSA-N -1 0 169.180 0.317 10 0 ACAERM O=C([O-])[C@@H]1COCc2ocnc21 76597136 572372863 /nfs/dbraw/zinc/37/28/63/572372863.db2.gz QYMVTZSEBGTOII-SCSAIBSYSA-N -1 0 169.136 0.373 10 0 ACAERM C[N@@H+]1CCCC1=C(C(=O)[O-])C(=O)[O-] 44226202 572373563 /nfs/dbraw/zinc/37/35/63/572373563.db2.gz SUHSAUHCRXRYCZ-UHFFFAOYSA-N -1 0 185.179 0.135 10 0 ACAERM Cn1ccc([C@](C)(O)C(=O)[O-])c1 76597192 572373567 /nfs/dbraw/zinc/37/35/67/572373567.db2.gz MYWIZYXAUHYAPJ-QMMMGPOBSA-N -1 0 169.180 0.317 10 0 ACAERM CCC[C@H](C(=O)[O-])N(O)N=O 238221988 572373876 /nfs/dbraw/zinc/37/38/76/572373876.db2.gz WQMOSINWAFECKO-SCSAIBSYSA-N -1 0 162.145 0.612 10 0 ACAERM CCCCOC(=O)c1nc[nH]c1CO 238221225 572374712 /nfs/dbraw/zinc/37/47/12/572374712.db2.gz RQDZBJYDFYITQG-UHFFFAOYSA-N -1 0 198.222 0.859 10 0 ACAERM NC(=O)C=C([O-])c1cccnc1 208583851 572374732 /nfs/dbraw/zinc/37/47/32/572374732.db2.gz RVQOCWRJMWYYHO-QPJJXVBHSA-N -1 0 164.164 0.466 10 0 ACAERM CCCCOc1nc(O)cc(=O)[n-]1 238222061 572375005 /nfs/dbraw/zinc/37/50/05/572375005.db2.gz KCWOFCVGAREUAN-UHFFFAOYSA-N -1 0 184.195 0.206 10 0 ACAERM O=C([O-])[C@H]1COCc2ocnc21 76597134 572375028 /nfs/dbraw/zinc/37/50/28/572375028.db2.gz QYMVTZSEBGTOII-BYPYZUCNSA-N -1 0 169.136 0.373 10 0 ACAERM CC[C@@H](NC(=O)OC(C)C)C(=O)[O-] 44239187 572375631 /nfs/dbraw/zinc/37/56/31/572375631.db2.gz XBXYGQQFQMGISD-ZCFIWIBFSA-N -1 0 189.211 0.984 10 0 ACAERM O=C([O-])c1cnc(OCCO)s1 308003046 572376756 /nfs/dbraw/zinc/37/67/56/572376756.db2.gz BUZKWQRUAXQSJV-UHFFFAOYSA-N -1 0 189.192 0.212 10 0 ACAERM COc1ccc(C(=O)C(=O)[O-])cc1O 79786019 572376233 /nfs/dbraw/zinc/37/62/33/572376233.db2.gz GOAVXGOWJWGMPP-UHFFFAOYSA-N -1 0 196.158 0.668 10 0 ACAERM CON(C)C(=O)CC(C)(C)C(=O)[O-] 83686680 572376568 /nfs/dbraw/zinc/37/65/68/572376568.db2.gz PXHDSUPHYXNFMS-UHFFFAOYSA-N -1 0 189.211 0.507 10 0 ACAERM C[C@H]1C[C@H]1CC(=O)NOCCO 308003468 572376768 /nfs/dbraw/zinc/37/67/68/572376768.db2.gz BXPRTANXRLDTCM-BQBZGAKWSA-N -1 0 173.212 0.073 10 0 ACAERM C/C=C\C[C@@](C)(O)C(=O)[O-] 206709902 572377363 /nfs/dbraw/zinc/37/73/63/572377363.db2.gz WVIAHOXZOQRJFN-KFOINNEUSA-N -1 0 144.170 0.788 10 0 ACAERM CC(C)OC(=O)NCC(=O)[O-] 44238873 572377588 /nfs/dbraw/zinc/37/75/88/572377588.db2.gz QCVIPDPUYMMCRY-UHFFFAOYSA-N -1 0 161.157 0.206 10 0 ACAERM C[C@H]1C[C@@H]1CC(=O)NOCCO 308003469 572377590 /nfs/dbraw/zinc/37/75/90/572377590.db2.gz BXPRTANXRLDTCM-NKWVEPMBSA-N -1 0 173.212 0.073 10 0 ACAERM C[C@H](O)c1ncc(C(=O)[O-])o1 687825249 572377611 /nfs/dbraw/zinc/37/76/11/572377611.db2.gz URTHWSINBPJWCN-VKHMYHEASA-N -1 0 157.125 0.426 10 0 ACAERM CCONC(=O)CC(C)(C)C(=O)[O-] 83686989 572377952 /nfs/dbraw/zinc/37/79/52/572377952.db2.gz NHACBHFGFDNIAN-UHFFFAOYSA-N -1 0 189.211 0.555 10 0 ACAERM C[C@H](OC(C)(C)C)[C@@H](O)C(=O)[O-] 308002860 572377787 /nfs/dbraw/zinc/37/77/87/572377787.db2.gz IVIZIOMPDUVWLK-NTSWFWBYSA-N -1 0 176.212 0.636 10 0 ACAERM CONC(=O)CC(C)(C)C(=O)[O-] 83686988 572378273 /nfs/dbraw/zinc/37/82/73/572378273.db2.gz KRLQHFAYJKGKLO-UHFFFAOYSA-N -1 0 175.184 0.165 10 0 ACAERM C[C@@H](O)c1ncc(C(=O)[O-])o1 687825248 572378338 /nfs/dbraw/zinc/37/83/38/572378338.db2.gz URTHWSINBPJWCN-GSVOUGTGSA-N -1 0 157.125 0.426 10 0 ACAERM O=c1ccoc([O-])c1O 141083360 572378422 /nfs/dbraw/zinc/37/84/22/572378422.db2.gz BEKXVBVRYJUKPQ-UHFFFAOYSA-N -1 0 128.083 0.051 10 0 ACAERM COC(=O)/C=C/CCC(=O)C(=O)[O-] 308003335 572378469 /nfs/dbraw/zinc/37/84/69/572378469.db2.gz XTBONZPDNQVKBL-HWKANZROSA-N -1 0 186.163 0.150 10 0 ACAERM C[C@H](OC(C)(C)C)[C@H](O)C(=O)[O-] 308002863 572378674 /nfs/dbraw/zinc/37/86/74/572378674.db2.gz IVIZIOMPDUVWLK-WDSKDSINSA-N -1 0 176.212 0.636 10 0 ACAERM C[C@@H](OC(C)(C)C)[C@@H](O)C(=O)[O-] 308002861 572378965 /nfs/dbraw/zinc/37/89/65/572378965.db2.gz IVIZIOMPDUVWLK-PHDIDXHHSA-N -1 0 176.212 0.636 10 0 ACAERM CC(=O)O[C@H]([C@H](C)O)[C@H](C)C(=O)[O-] 308005825 572379908 /nfs/dbraw/zinc/37/99/08/572379908.db2.gz BEGDJYZPWFJUAP-VPLCAKHXSA-N -1 0 190.195 0.020 10 0 ACAERM CC(=O)O[C@@H]([C@H](C)C(=O)[O-])[C@@H](C)O 308005821 572379352 /nfs/dbraw/zinc/37/93/52/572379352.db2.gz BEGDJYZPWFJUAP-BFHQHQDPSA-N -1 0 190.195 0.020 10 0 ACAERM O=C([O-])C(=O)[C@H]1CCCCC[NH2+]1 76598448 572379444 /nfs/dbraw/zinc/37/94/44/572379444.db2.gz FNXCVYRCFFOMPM-ZCFIWIBFSA-N -1 0 171.196 0.172 10 0 ACAERM O=C1CSCc2o[n-]c(=O)c21 76598437 572379488 /nfs/dbraw/zinc/37/94/88/572379488.db2.gz UEPCWEMNOYHUSX-UHFFFAOYSA-N -1 0 171.177 0.810 10 0 ACAERM Cn1nc(C(=O)[O-])c2c1CCS2 687823411 572380111 /nfs/dbraw/zinc/38/01/11/572380111.db2.gz RVHIEZBAJBAOBD-UHFFFAOYSA-N -1 0 184.220 0.767 10 0 ACAERM CCCc1cn(O)nc1[C@@H](N)C(=O)[O-] 238223211 572381754 /nfs/dbraw/zinc/38/17/54/572381754.db2.gz QDOKAGVKWJASGD-ZCFIWIBFSA-N -1 0 199.210 0.157 10 0 ACAERM O=C([O-])C(=O)[C@@H]1CCCCC[NH2+]1 76598451 572382119 /nfs/dbraw/zinc/38/21/19/572382119.db2.gz FNXCVYRCFFOMPM-LURJTMIESA-N -1 0 171.196 0.172 10 0 ACAERM CCC(CC)S(=O)(=O)CC(=O)[O-] 87157366 572382384 /nfs/dbraw/zinc/38/23/84/572382384.db2.gz LCGBMGFTFPYLAW-UHFFFAOYSA-N -1 0 194.252 0.674 10 0 ACAERM CC1(C)CC(=O)N[C@@H]1CC(=O)[O-] 76598464 572382408 /nfs/dbraw/zinc/38/24/08/572382408.db2.gz VONZYAABGZOXRO-RXMQYKEDSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@H](CO)n1cncc1C(=O)[O-] 76597859 572383616 /nfs/dbraw/zinc/38/36/16/572383616.db2.gz XITCVBRCWTWVCQ-YFKPBYRVSA-N -1 0 170.168 0.135 10 0 ACAERM C=Cc1cncc(C(=O)[O-])c1CCO 238681165 572383820 /nfs/dbraw/zinc/38/38/20/572383820.db2.gz LDECHVDNXMZABE-UHFFFAOYSA-N -1 0 193.202 0.958 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@@H](C)C(C)C 238225188 572384164 /nfs/dbraw/zinc/38/41/64/572384164.db2.gz BRPSFGRDQLYSEQ-XPUUQOCRSA-N -1 0 187.239 0.868 10 0 ACAERM Cc1noc(CCC(=O)[O-])c1N 76597850 572385109 /nfs/dbraw/zinc/38/51/09/572385109.db2.gz LSPCWSWOYCTJGU-UHFFFAOYSA-N -1 0 170.168 0.582 10 0 ACAERM CCCc1cn(O)nc1[C@H](N)C(=O)[O-] 238223228 572385447 /nfs/dbraw/zinc/38/54/47/572385447.db2.gz QDOKAGVKWJASGD-LURJTMIESA-N -1 0 199.210 0.157 10 0 ACAERM O=C([N-]C(=O)OCCF)OCCF 238682862 572385453 /nfs/dbraw/zinc/38/54/53/572385453.db2.gz PJLHIJQNWSSXME-UHFFFAOYSA-N -1 0 197.137 0.788 10 0 ACAERM CCC[C@@](C)(COC(N)=O)C(=O)[O-] 238225909 572385612 /nfs/dbraw/zinc/38/56/12/572385612.db2.gz XDCZQGVVEODHJB-QMMMGPOBSA-N -1 0 189.211 0.973 10 0 ACAERM C[C@H](CO)n1cncc1C(=O)[O-] 76597861 572385980 /nfs/dbraw/zinc/38/59/80/572385980.db2.gz XITCVBRCWTWVCQ-RXMQYKEDSA-N -1 0 170.168 0.135 10 0 ACAERM O=C([O-])C[S@@](=O)CCCCCF 308005961 572386090 /nfs/dbraw/zinc/38/60/90/572386090.db2.gz LSBWVLZYESKZPH-LBPRGKRZSA-N -1 0 196.243 0.960 10 0 ACAERM C[C@@H](CO)n1cnc(C(=O)[O-])c1 76597866 572386395 /nfs/dbraw/zinc/38/63/95/572386395.db2.gz GNDKXQDFLBLOLI-YFKPBYRVSA-N -1 0 170.168 0.135 10 0 ACAERM O=C([O-])CC[C@@H]1OCCC[C@H]1O 76600239 572387169 /nfs/dbraw/zinc/38/71/69/572387169.db2.gz OGZMBGAOISFDOV-RQJHMYQMSA-N -1 0 174.196 0.391 10 0 ACAERM O=C([O-])C[S@](=O)CCCCCF 308005960 572387033 /nfs/dbraw/zinc/38/70/33/572387033.db2.gz LSBWVLZYESKZPH-GFCCVEGCSA-N -1 0 196.243 0.960 10 0 ACAERM C[C@@H]1CC(=O)[C@@H](CC(=O)[O-])CO1 76599062 572387495 /nfs/dbraw/zinc/38/74/95/572387495.db2.gz VBDKZQHZACRUJB-RITPCOANSA-N -1 0 172.180 0.455 10 0 ACAERM C[C@@H]1OCCC(=O)[C@@H]1CC(=O)[O-] 76599070 572387521 /nfs/dbraw/zinc/38/75/21/572387521.db2.gz XAJBSIQKFQRLLZ-NTSWFWBYSA-N -1 0 172.180 0.455 10 0 ACAERM O=C([O-])CC[C@@H]1COCC[C@@H]1O 76600234 572387766 /nfs/dbraw/zinc/38/77/66/572387766.db2.gz JDANMOUBLNIJOC-RQJHMYQMSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])[C@@H](O)C[C@H](O)c1ccccc1 238692000 572387928 /nfs/dbraw/zinc/38/79/28/572387928.db2.gz GUPLFFRMEOWYLI-IUCAKERBSA-N -1 0 196.202 0.556 10 0 ACAERM C[C@@H]1CC(=O)[C@H](CC(=O)[O-])CO1 76599059 572387935 /nfs/dbraw/zinc/38/79/35/572387935.db2.gz VBDKZQHZACRUJB-PHDIDXHHSA-N -1 0 172.180 0.455 10 0 ACAERM O=C([O-])CC[C@@H]1CCOC[C@@H]1O 76600246 572388083 /nfs/dbraw/zinc/38/80/83/572388083.db2.gz NCIHYBUYMAAMAT-RQJHMYQMSA-N -1 0 174.196 0.249 10 0 ACAERM CCOCn1ccc(C(=O)[O-])n1 83756277 572388126 /nfs/dbraw/zinc/38/81/26/572388126.db2.gz OJNLDFPEPDCTGM-UHFFFAOYSA-N -1 0 170.168 0.575 10 0 ACAERM CC(C)[C@H](CC(=O)CO)C(=O)[O-] 238226432 572388165 /nfs/dbraw/zinc/38/81/65/572388165.db2.gz GAGGDWZGXFPAFH-ZETCQYMHSA-N -1 0 174.196 0.295 10 0 ACAERM C[C@H]1OCCC(=O)[C@H]1CC(=O)[O-] 76599065 572388710 /nfs/dbraw/zinc/38/87/10/572388710.db2.gz XAJBSIQKFQRLLZ-RITPCOANSA-N -1 0 172.180 0.455 10 0 ACAERM O=C([O-])CC[C@@H]1OCCCC1=O 76599072 572388453 /nfs/dbraw/zinc/38/84/53/572388453.db2.gz WPJCVIPHJGETDW-ZETCQYMHSA-N -1 0 172.180 0.599 10 0 ACAERM C[C@H]1OCCC(=O)[C@@H]1CC(=O)[O-] 76599068 572388560 /nfs/dbraw/zinc/38/85/60/572388560.db2.gz XAJBSIQKFQRLLZ-PHDIDXHHSA-N -1 0 172.180 0.455 10 0 ACAERM O=C([O-])CC[C@H]1COCC[C@@H]1O 76600230 572388637 /nfs/dbraw/zinc/38/86/37/572388637.db2.gz JDANMOUBLNIJOC-BQBZGAKWSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])CC[C@H]1OCCC[C@H]1O 76600245 572388671 /nfs/dbraw/zinc/38/86/71/572388671.db2.gz OGZMBGAOISFDOV-RNFRBKRXSA-N -1 0 174.196 0.391 10 0 ACAERM CCOCn1cc(C(=O)[O-])c(C)n1 83756276 572388673 /nfs/dbraw/zinc/38/86/73/572388673.db2.gz OCDQUPJSNYPEIR-UHFFFAOYSA-N -1 0 184.195 0.884 10 0 ACAERM C[C@H]1CC(=O)[C@@H](CC(=O)[O-])CO1 76599064 572388867 /nfs/dbraw/zinc/38/88/67/572388867.db2.gz VBDKZQHZACRUJB-WDSKDSINSA-N -1 0 172.180 0.455 10 0 ACAERM COCOc1cncc(C(=O)[O-])c1 83748433 572389128 /nfs/dbraw/zinc/38/91/28/572389128.db2.gz SUFJONYFPIGYDL-UHFFFAOYSA-N -1 0 183.163 0.763 10 0 ACAERM O=C([O-])CC[C@@H]1CCOC[C@H]1O 76600249 572389153 /nfs/dbraw/zinc/38/91/53/572389153.db2.gz NCIHYBUYMAAMAT-RNFRBKRXSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])CC[C@H]1CCOC[C@@H]1O 76600251 572389506 /nfs/dbraw/zinc/38/95/06/572389506.db2.gz NCIHYBUYMAAMAT-BQBZGAKWSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@H]1CC(=O)[C@H](CC(=O)[O-])CO1 76599060 572389529 /nfs/dbraw/zinc/38/95/29/572389529.db2.gz VBDKZQHZACRUJB-NTSWFWBYSA-N -1 0 172.180 0.455 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@@H](C)C(C)C 238224934 572389665 /nfs/dbraw/zinc/38/96/65/572389665.db2.gz BRPSFGRDQLYSEQ-POYBYMJQSA-N -1 0 187.239 0.868 10 0 ACAERM C[C@@H]1OCCC(=O)[C@H]1CC(=O)[O-] 76599067 572389679 /nfs/dbraw/zinc/38/96/79/572389679.db2.gz XAJBSIQKFQRLLZ-WDSKDSINSA-N -1 0 172.180 0.455 10 0 ACAERM O=C([O-])CC[C@@H]1OCCC[C@@H]1O 76600236 572389775 /nfs/dbraw/zinc/38/97/75/572389775.db2.gz OGZMBGAOISFDOV-BQBZGAKWSA-N -1 0 174.196 0.391 10 0 ACAERM O=C([O-])c1ccn2c(=O)cc[nH]c12 238684763 572389830 /nfs/dbraw/zinc/38/98/30/572389830.db2.gz DWHSGBBLPMWBRV-UHFFFAOYSA-N -1 0 178.147 0.326 10 0 ACAERM COCOc1ccc(N)cc1C(=O)[O-] 83749183 572389873 /nfs/dbraw/zinc/38/98/73/572389873.db2.gz FMSNQAFOKNBDAD-UHFFFAOYSA-N -1 0 197.190 0.950 10 0 ACAERM O=C([O-])/C=C/c1ccncc1CCO 238684502 572389944 /nfs/dbraw/zinc/38/99/44/572389944.db2.gz RHSPIZKXVVHIAT-OWOJBTEDSA-N -1 0 193.202 0.714 10 0 ACAERM O=C([O-])CC[C@H]1OCCCC1=O 76599074 572390037 /nfs/dbraw/zinc/39/00/37/572390037.db2.gz WPJCVIPHJGETDW-SSDOTTSWSA-N -1 0 172.180 0.599 10 0 ACAERM COCn1nc(C)c(CC(=O)[O-])c1C 83749108 572390619 /nfs/dbraw/zinc/39/06/19/572390619.db2.gz LDEVZWTUKXCOIJ-UHFFFAOYSA-N -1 0 198.222 0.731 10 0 ACAERM CC(C)C[C@@H](Cn1cnnn1)C(=O)[O-] 87188705 572390495 /nfs/dbraw/zinc/39/04/95/572390495.db2.gz ZEENYJRPIWPHOR-ZETCQYMHSA-N -1 0 198.226 0.420 10 0 ACAERM CCOCn1cc(C(=O)[O-])cn1 83756272 572390538 /nfs/dbraw/zinc/39/05/38/572390538.db2.gz UOBUOMJYJIVHCI-UHFFFAOYSA-N -1 0 170.168 0.575 10 0 ACAERM O=C([O-])C[C@H]1SCCCC1=O 76600363 572390681 /nfs/dbraw/zinc/39/06/81/572390681.db2.gz MEUNSSJYOCQAHU-ZCFIWIBFSA-N -1 0 174.221 0.926 10 0 ACAERM O=C([O-])c1ccc(CNC2COC2)o1 87194548 572391031 /nfs/dbraw/zinc/39/10/31/572391031.db2.gz XCFKMRBRQPVCNC-UHFFFAOYSA-N -1 0 197.190 0.466 10 0 ACAERM CC(C)C[C@@H](CNC=O)C(=O)[O-] 87187876 572391063 /nfs/dbraw/zinc/39/10/63/572391063.db2.gz KCGNUYUUDYFYPG-ZETCQYMHSA-N -1 0 173.212 0.479 10 0 ACAERM C[C@@H]1SC[C@H](CC(=O)[O-])C1=O 76600358 572391155 /nfs/dbraw/zinc/39/11/55/572391155.db2.gz KWFISMUANHLCGN-WHFBIAKZSA-N -1 0 174.221 0.782 10 0 ACAERM C[C@H](O)C[C@@H](O)C/C=C\C(=O)[O-] 308007343 572391218 /nfs/dbraw/zinc/39/12/18/572391218.db2.gz NDCOWLXRKBZLOY-OATOMUHZSA-N -1 0 174.196 0.149 10 0 ACAERM C[C@H]1SC[C@@H](CC(=O)[O-])C1=O 76600347 572391313 /nfs/dbraw/zinc/39/13/13/572391313.db2.gz KWFISMUANHLCGN-RFZPGFLSSA-N -1 0 174.221 0.782 10 0 ACAERM C[C@H](O)C[C@@H](O)C/C=C/C(=O)[O-] 308007342 572391547 /nfs/dbraw/zinc/39/15/47/572391547.db2.gz NDCOWLXRKBZLOY-DBWDCJMFSA-N -1 0 174.196 0.149 10 0 ACAERM CC(C)C[C@H](Cn1cnnn1)C(=O)[O-] 87188707 572391681 /nfs/dbraw/zinc/39/16/81/572391681.db2.gz ZEENYJRPIWPHOR-SSDOTTSWSA-N -1 0 198.226 0.420 10 0 ACAERM COCOc1cc(C(=O)[O-])ccc1N 83749182 572391876 /nfs/dbraw/zinc/39/18/76/572391876.db2.gz QSIWPEWJVOAHMK-UHFFFAOYSA-N -1 0 197.190 0.950 10 0 ACAERM COCOc1ccc(C(=O)[O-])cc1N 83749181 572392081 /nfs/dbraw/zinc/39/20/81/572392081.db2.gz LFUOUZQTWFNSAG-UHFFFAOYSA-N -1 0 197.190 0.950 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1CNC(=O)C1 117068784 572392414 /nfs/dbraw/zinc/39/24/14/572392414.db2.gz DOLNWFAINRKPHJ-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])CC[C@@H]1CSCC1=O 76600379 572392589 /nfs/dbraw/zinc/39/25/89/572392589.db2.gz YCYWUDDBMVEMBE-RXMQYKEDSA-N -1 0 174.221 0.783 10 0 ACAERM O=C([O-])C[C@@H]1SCCCC1=O 76600360 572392987 /nfs/dbraw/zinc/39/29/87/572392987.db2.gz MEUNSSJYOCQAHU-LURJTMIESA-N -1 0 174.221 0.926 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CNC(=O)C1 117068788 572392889 /nfs/dbraw/zinc/39/28/89/572392889.db2.gz DOLNWFAINRKPHJ-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@@H]1SC[C@@H](CC(=O)[O-])C1=O 76600350 572392902 /nfs/dbraw/zinc/39/29/02/572392902.db2.gz KWFISMUANHLCGN-CRCLSJGQSA-N -1 0 174.221 0.782 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1CNC(=O)C1 117068790 572392921 /nfs/dbraw/zinc/39/29/21/572392921.db2.gz DOLNWFAINRKPHJ-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])CC[C@H]1CCOC[C@H]1O 76600252 572393197 /nfs/dbraw/zinc/39/31/97/572393197.db2.gz NCIHYBUYMAAMAT-NKWVEPMBSA-N -1 0 174.196 0.249 10 0 ACAERM CC[C@@H](C)C1=C([O-])COC1=O 78690803 572393297 /nfs/dbraw/zinc/39/32/97/572393297.db2.gz ATWFBRUUYDHARA-VDTYLAMSSA-N -1 0 156.181 0.775 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H](O)[C@@H]1C(=O)[O-] 76600170 572394528 /nfs/dbraw/zinc/39/45/28/572394528.db2.gz ZFAQOZNWKRFBFY-XZBKPIIZSA-N -1 0 174.196 0.245 10 0 ACAERM CC(C)C[C@H](CNC=O)C(=O)[O-] 87187878 572393727 /nfs/dbraw/zinc/39/37/27/572393727.db2.gz KCGNUYUUDYFYPG-SSDOTTSWSA-N -1 0 173.212 0.479 10 0 ACAERM O=C([O-])CC[C@H]1CSCC1=O 76600376 572393787 /nfs/dbraw/zinc/39/37/87/572393787.db2.gz YCYWUDDBMVEMBE-YFKPBYRVSA-N -1 0 174.221 0.783 10 0 ACAERM CCN(OC)C(=O)/C=C\C(=O)[O-] 308006877 572393949 /nfs/dbraw/zinc/39/39/49/572393949.db2.gz MMVQNQUJWZGTDV-PLNGDYQASA-N -1 0 173.168 0.037 10 0 ACAERM CCN(OC)C(=O)/C=C/C(=O)[O-] 308006878 572393972 /nfs/dbraw/zinc/39/39/72/572393972.db2.gz MMVQNQUJWZGTDV-SNAWJCMRSA-N -1 0 173.168 0.037 10 0 ACAERM C[C@H]1SC[C@H](CC(=O)[O-])C1=O 76600351 572393976 /nfs/dbraw/zinc/39/39/76/572393976.db2.gz KWFISMUANHLCGN-UHNVWZDZSA-N -1 0 174.221 0.782 10 0 ACAERM CCCCC(=O)c1nc[nH]c(=O)c1N 238229858 572394496 /nfs/dbraw/zinc/39/44/96/572394496.db2.gz SEXQEFIANCKMNR-UHFFFAOYSA-N -1 0 195.222 0.725 10 0 ACAERM CCN(CC)C(=O)CC(=O)C(=O)[O-] 308007531 572394411 /nfs/dbraw/zinc/39/44/11/572394411.db2.gz DCYUDJSMXFFGCJ-WAYWQWQTSA-N -1 0 187.195 0.381 10 0 ACAERM O=C([O-])C[C@@H]1SCCC[C@@H]1O 76601524 572394630 /nfs/dbraw/zinc/39/46/30/572394630.db2.gz VXZVALGFRDNYLA-WDSKDSINSA-N -1 0 176.237 0.718 10 0 ACAERM O=C([O-])CC[C@@H]1COCC[C@H]1O 76600227 572395157 /nfs/dbraw/zinc/39/51/57/572395157.db2.gz JDANMOUBLNIJOC-RNFRBKRXSA-N -1 0 174.196 0.249 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])C(=O)CO 238226810 572394649 /nfs/dbraw/zinc/39/46/49/572394649.db2.gz HIEKIXPSDXVNOS-LURJTMIESA-N -1 0 174.196 0.295 10 0 ACAERM O=C([O-])C[C@H]1CCC[S@](=O)C1 76601552 572394692 /nfs/dbraw/zinc/39/46/92/572394692.db2.gz XOMQIICBGREJMU-KSBSHMNSSA-N -1 0 176.237 0.620 10 0 ACAERM O=C([O-])C[C@@H]1CCC[S@@](=O)C1 76601560 572394750 /nfs/dbraw/zinc/39/47/50/572394750.db2.gz XOMQIICBGREJMU-KGFZYKRKSA-N -1 0 176.237 0.620 10 0 ACAERM CCC[C@](C)(O[N+](=O)[O-])C(=O)[O-] 206817859 572394825 /nfs/dbraw/zinc/39/48/25/572394825.db2.gz AJAQAXAQBMNRCA-LURJTMIESA-N -1 0 177.156 0.838 10 0 ACAERM CC[C@@H]1OCC[C@@H](O)[C@@H]1C(=O)[O-] 76600166 572394896 /nfs/dbraw/zinc/39/48/96/572394896.db2.gz MUMVVBWVELZQCA-VQVTYTSYSA-N -1 0 174.196 0.247 10 0 ACAERM CC1(C)OCC[C@H](O)[C@H]1C(=O)[O-] 76600200 572394905 /nfs/dbraw/zinc/39/49/05/572394905.db2.gz ZWVRLIOJDUQTTG-WDSKDSINSA-N -1 0 174.196 0.247 10 0 ACAERM Nc1cc2ccc(C(=O)[O-])cn2n1 76601801 572394958 /nfs/dbraw/zinc/39/49/58/572394958.db2.gz AJEABHSCQMSKDD-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM O=C([O-])CC[C@@H]1CC[S@](=O)C1 76601565 572395007 /nfs/dbraw/zinc/39/50/07/572395007.db2.gz MCCIGBNLBBMWPZ-KSBSHMNSSA-N -1 0 176.237 0.620 10 0 ACAERM CC[C@H](C)C1=C([O-])COC1=O 78690807 572395043 /nfs/dbraw/zinc/39/50/43/572395043.db2.gz ATWFBRUUYDHARA-FSPLSTOPSA-N -1 0 156.181 0.775 10 0 ACAERM Nc1cc2cc(C(=O)[O-])ccn2n1 76601809 572395090 /nfs/dbraw/zinc/39/50/90/572395090.db2.gz GHECXNXGLYFMSX-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM C[C@@H]1C[C@@H](O)[C@H](CC(=O)[O-])CO1 76600212 572395295 /nfs/dbraw/zinc/39/52/95/572395295.db2.gz DGGZGBJAKVVJAH-FSDSQADBSA-N -1 0 174.196 0.247 10 0 ACAERM CC1(C)C[C@H](O)[C@H](C(=O)[O-])CO1 76600178 572395456 /nfs/dbraw/zinc/39/54/56/572395456.db2.gz BBFABSNQZSDSIP-RITPCOANSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])[C@@H]1CCC[S@](=O)CC1 76601578 572395488 /nfs/dbraw/zinc/39/54/88/572395488.db2.gz MSFGSNNIRSELRM-KSBSHMNSSA-N -1 0 176.237 0.620 10 0 ACAERM CC1(C)OCC[C@@H](O)[C@H]1C(=O)[O-] 76600194 572395528 /nfs/dbraw/zinc/39/55/28/572395528.db2.gz ZWVRLIOJDUQTTG-RITPCOANSA-N -1 0 174.196 0.247 10 0 ACAERM CCC[C@H]1C[C@@]1(NC=O)C(=O)[O-] 238229190 572395785 /nfs/dbraw/zinc/39/57/85/572395785.db2.gz OHQLWOFKDWUHGY-XPUUQOCRSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H](O)[C@H]1C(=O)[O-] 76600176 572395964 /nfs/dbraw/zinc/39/59/64/572395964.db2.gz ZFAQOZNWKRFBFY-UCROKIRRSA-N -1 0 174.196 0.245 10 0 ACAERM Nc1cnn2c(C(=O)[O-])cccc12 76601812 572396060 /nfs/dbraw/zinc/39/60/60/572396060.db2.gz KJIKWQUTWJNLPC-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM Nc1cccc2c(C(=O)[O-])n[nH]c12 76601830 572396067 /nfs/dbraw/zinc/39/60/67/572396067.db2.gz OHFPXPMMMPUEPO-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C([O-])C[C@H]1SCCC[C@H]1O 76601531 572396354 /nfs/dbraw/zinc/39/63/54/572396354.db2.gz VXZVALGFRDNYLA-PHDIDXHHSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@@H]1SC[C@@H](CC(=O)[O-])[C@@H]1O 76601522 572396384 /nfs/dbraw/zinc/39/63/84/572396384.db2.gz FDUZJXKITIOQNI-HBPOCXIASA-N -1 0 176.237 0.574 10 0 ACAERM O=C([O-])CC[C@H]1CSC[C@H]1O 76601543 572396393 /nfs/dbraw/zinc/39/63/93/572396393.db2.gz XPNBENCSJGZPSI-NTSWFWBYSA-N -1 0 176.237 0.575 10 0 ACAERM CC1(C)C[C@@H](O)[C@@H](C(=O)[O-])CO1 76600192 572396482 /nfs/dbraw/zinc/39/64/82/572396482.db2.gz BBFABSNQZSDSIP-NTSWFWBYSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])[C@H]1CCC[S@](=O)CC1 76601574 572396611 /nfs/dbraw/zinc/39/66/11/572396611.db2.gz MSFGSNNIRSELRM-UPONEAKYSA-N -1 0 176.237 0.620 10 0 ACAERM O=C([O-])C[C@@H]1SCCC[C@H]1O 76601526 572396617 /nfs/dbraw/zinc/39/66/17/572396617.db2.gz VXZVALGFRDNYLA-RITPCOANSA-N -1 0 176.237 0.718 10 0 ACAERM CC1(C)OCC[C@@H](O)[C@@H]1C(=O)[O-] 76600195 572396761 /nfs/dbraw/zinc/39/67/61/572396761.db2.gz ZWVRLIOJDUQTTG-PHDIDXHHSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])[C@@H]1CCC[S@@](=O)CC1 76601582 572396809 /nfs/dbraw/zinc/39/68/09/572396809.db2.gz MSFGSNNIRSELRM-KBUNVGBDSA-N -1 0 176.237 0.620 10 0 ACAERM Cc1nc(C2CC2)[nH]c(=O)c1C=O 76602522 572398939 /nfs/dbraw/zinc/39/89/39/572398939.db2.gz CTXNZORKHXQMRC-UHFFFAOYSA-N -1 0 178.191 0.768 10 0 ACAERM C[C@@H]1OCC[C@@H](O)[C@H]1CC(=O)[O-] 76600218 572396915 /nfs/dbraw/zinc/39/69/15/572396915.db2.gz IWPTWSZHIWLODB-LYFYHCNISA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])CC[C@@H]1SCC[C@H]1O 76601537 572397309 /nfs/dbraw/zinc/39/73/09/572397309.db2.gz SBQKTUJBRRUCIT-RITPCOANSA-N -1 0 176.237 0.718 10 0 ACAERM CCCC(=O)NC/C=C\C(=O)[O-] 308009447 572397069 /nfs/dbraw/zinc/39/70/69/572397069.db2.gz OJWGTFVTJBUHEV-HYXAFXHYSA-N -1 0 171.196 0.544 10 0 ACAERM O=C([O-])CC[C@@H]1CSC[C@H]1O 76601546 572397078 /nfs/dbraw/zinc/39/70/78/572397078.db2.gz XPNBENCSJGZPSI-PHDIDXHHSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])CC[C@H]1CSC[C@@H]1O 76601549 572397174 /nfs/dbraw/zinc/39/71/74/572397174.db2.gz XPNBENCSJGZPSI-WDSKDSINSA-N -1 0 176.237 0.575 10 0 ACAERM CC1(C)OCC[C@H](O)[C@@H]1C(=O)[O-] 76600203 572397181 /nfs/dbraw/zinc/39/71/81/572397181.db2.gz ZWVRLIOJDUQTTG-NTSWFWBYSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])C[C@H]1CCC[S@@](=O)C1 76601557 572397203 /nfs/dbraw/zinc/39/72/03/572397203.db2.gz XOMQIICBGREJMU-KBUNVGBDSA-N -1 0 176.237 0.620 10 0 ACAERM O=C([O-])CC[C@H]1SCC[C@H]1O 76601534 572397250 /nfs/dbraw/zinc/39/72/50/572397250.db2.gz SBQKTUJBRRUCIT-PHDIDXHHSA-N -1 0 176.237 0.718 10 0 ACAERM CC1(C)C[C@@H](O)[C@H](C(=O)[O-])CO1 76600183 572397275 /nfs/dbraw/zinc/39/72/75/572397275.db2.gz BBFABSNQZSDSIP-PHDIDXHHSA-N -1 0 174.196 0.247 10 0 ACAERM CCCC(=O)NC/C=C/C(=O)[O-] 308009444 572397315 /nfs/dbraw/zinc/39/73/15/572397315.db2.gz OJWGTFVTJBUHEV-HWKANZROSA-N -1 0 171.196 0.544 10 0 ACAERM O=C([O-])CC[C@H]1CC[S@@](=O)C1 76601568 572397832 /nfs/dbraw/zinc/39/78/32/572397832.db2.gz MCCIGBNLBBMWPZ-KGFZYKRKSA-N -1 0 176.237 0.620 10 0 ACAERM O=C([O-])Cn1cc2cnccc2n1 76601821 572397371 /nfs/dbraw/zinc/39/73/71/572397371.db2.gz VMIBXUPBRZNKFH-UHFFFAOYSA-N -1 0 177.163 0.516 10 0 ACAERM O=C([O-])CC[C@H]1CC[S@](=O)C1 76601572 572397395 /nfs/dbraw/zinc/39/73/95/572397395.db2.gz MCCIGBNLBBMWPZ-UPONEAKYSA-N -1 0 176.237 0.620 10 0 ACAERM COCCOCSCCC(=O)[O-] 308009453 572397412 /nfs/dbraw/zinc/39/74/12/572397412.db2.gz FLXIGOQGYKAGAF-UHFFFAOYSA-N -1 0 194.252 0.815 10 0 ACAERM O=C([O-])CC[C@@H]1CSC[C@@H]1O 76601550 572397426 /nfs/dbraw/zinc/39/74/26/572397426.db2.gz XPNBENCSJGZPSI-RITPCOANSA-N -1 0 176.237 0.575 10 0 ACAERM CC1(C)C[C@H](O)[C@@H](C(=O)[O-])CO1 76600184 572397468 /nfs/dbraw/zinc/39/74/68/572397468.db2.gz BBFABSNQZSDSIP-WDSKDSINSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])C[C@@H]1CCC[S@](=O)C1 76601555 572397617 /nfs/dbraw/zinc/39/76/17/572397617.db2.gz XOMQIICBGREJMU-UPONEAKYSA-N -1 0 176.237 0.620 10 0 ACAERM O=C([O-])CC[C@H]1COCC[C@H]1O 76600224 572397888 /nfs/dbraw/zinc/39/78/88/572397888.db2.gz JDANMOUBLNIJOC-NKWVEPMBSA-N -1 0 174.196 0.249 10 0 ACAERM Nc1cc2cccc(C(=O)[O-])n2n1 76601807 572397931 /nfs/dbraw/zinc/39/79/31/572397931.db2.gz HBMHDRBQMQBARI-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM C[C@@H]1OCC[C@@H](O)[C@@H]1CC(=O)[O-] 76600222 572398011 /nfs/dbraw/zinc/39/80/11/572398011.db2.gz IWPTWSZHIWLODB-RRKCRQDMSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1SC[C@@H](CC(=O)[O-])[C@H]1O 76601515 572398016 /nfs/dbraw/zinc/39/80/16/572398016.db2.gz FDUZJXKITIOQNI-BFHQHQDPSA-N -1 0 176.237 0.574 10 0 ACAERM CCOC(=O)/C(=C/C(=O)[O-])CC 114429206 572398058 /nfs/dbraw/zinc/39/80/58/572398058.db2.gz NTYASVXVHAPPTP-AATRIKPKSA-N -1 0 172.180 0.971 10 0 ACAERM O=C([O-])[C@H](O)CCCc1ccccn1 238702408 572398185 /nfs/dbraw/zinc/39/81/85/572398185.db2.gz ARPQMAOBIJCPCT-SECBINFHSA-N -1 0 195.218 0.850 10 0 ACAERM O=C([O-])[C@H](c1ccccc1)[C@H](O)CO 238708572 572398315 /nfs/dbraw/zinc/39/83/15/572398315.db2.gz ZKNQHBVBHZVYBH-RKDXNWHRSA-N -1 0 196.202 0.208 10 0 ACAERM Cc1nc2c(c(=O)[nH]1)CCC(=O)C2 76602496 572398502 /nfs/dbraw/zinc/39/85/02/572398502.db2.gz QIDXJWMULGPQRY-UHFFFAOYSA-N -1 0 178.191 0.136 10 0 ACAERM Cc1n[nH]c2cc(C(=O)[O-])n(C)c12 76603023 572398587 /nfs/dbraw/zinc/39/85/87/572398587.db2.gz HDRFUQQUZYJSQS-UHFFFAOYSA-N -1 0 179.179 0.908 10 0 ACAERM O=C([O-])c1ccc(=O)n2cc[nH]c12 76602430 572398950 /nfs/dbraw/zinc/39/89/50/572398950.db2.gz XSMKKVHVPDEMKC-UHFFFAOYSA-N -1 0 178.147 0.326 10 0 ACAERM Cn1ccc2[nH]nc(CC(=O)[O-])c21 76603036 572398976 /nfs/dbraw/zinc/39/89/76/572398976.db2.gz HYUBNKJJFFCPMG-UHFFFAOYSA-N -1 0 179.179 0.529 10 0 ACAERM CCCCO[N-]C(=O)CC(C)=O 238231691 572399002 /nfs/dbraw/zinc/39/90/02/572399002.db2.gz IXSLHJFSEDYPTB-UHFFFAOYSA-N -1 0 173.212 0.813 10 0 ACAERM Cn1ccc2c(CC(=O)[O-])n[nH]c21 76603039 572399054 /nfs/dbraw/zinc/39/90/54/572399054.db2.gz KZALWCFWQMTZKS-UHFFFAOYSA-N -1 0 179.179 0.529 10 0 ACAERM CCCCO[N-]C(=O)C(C)(C)CO 238231675 572399173 /nfs/dbraw/zinc/39/91/73/572399173.db2.gz YOZAOSZNNVYJFS-UHFFFAOYSA-N -1 0 189.255 0.853 10 0 ACAERM O=C([O-])[C@H]1[C@@H](c2ccccc2)[C@H]1O 76602471 572399732 /nfs/dbraw/zinc/39/97/32/572399732.db2.gz FNXKGOQTXJYONE-HRDYMLBCSA-N -1 0 178.187 0.846 10 0 ACAERM CCOCC(=O)C(F)(F)C(=O)[O-] 308012981 572399879 /nfs/dbraw/zinc/39/98/79/572399879.db2.gz QANYBTUUKQARMK-UHFFFAOYSA-N -1 0 182.122 0.312 10 0 ACAERM CC(=O)O/C=C(\OC(C)=O)C(=O)[O-] 308014425 572399938 /nfs/dbraw/zinc/39/99/38/572399938.db2.gz KAZPRJDJIXILJC-UTCJRWHESA-N -1 0 188.135 0.039 10 0 ACAERM Cn1cnc2c1cc(C(=O)[O-])n2C 76603031 572400107 /nfs/dbraw/zinc/40/01/07/572400107.db2.gz MKNFECKZIRMXPB-UHFFFAOYSA-N -1 0 179.179 0.610 10 0 ACAERM Cn1ncc2c1ccn2CC(=O)[O-] 76603053 572400178 /nfs/dbraw/zinc/40/01/78/572400178.db2.gz FPNIDPJWXAEKRK-UHFFFAOYSA-N -1 0 179.179 0.459 10 0 ACAERM Cn1ccc2c1cnn2CC(=O)[O-] 76603041 572400856 /nfs/dbraw/zinc/40/08/56/572400856.db2.gz SCAMYEWUOJYQTJ-UHFFFAOYSA-N -1 0 179.179 0.459 10 0 ACAERM CCC[C@@](CC)(C(N)=O)C(=O)[O-] 238231874 572401566 /nfs/dbraw/zinc/40/15/66/572401566.db2.gz NJGXAERVTKOASX-QMMMGPOBSA-N -1 0 173.212 0.753 10 0 ACAERM O=C([O-])c1ccn2ncc([O-])c2c1 76602426 572401824 /nfs/dbraw/zinc/40/18/24/572401824.db2.gz NRXSKIJWONQSIW-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM O=C([O-])[C@@H]1[C@H](O)[C@H]1c1ccccc1 76602474 572401862 /nfs/dbraw/zinc/40/18/62/572401862.db2.gz FNXKGOQTXJYONE-XHNCKOQMSA-N -1 0 178.187 0.846 10 0 ACAERM O=C([O-])/C=C/C(=O)NCCCF 308012979 572402867 /nfs/dbraw/zinc/40/28/67/572402867.db2.gz QAIKZKGYJORQED-NSCUHMNNSA-N -1 0 175.159 0.103 10 0 ACAERM Cc1c([C@@H](O)C(=O)[O-])cn(C)c1C 76607785 572403935 /nfs/dbraw/zinc/40/39/35/572403935.db2.gz ZDHLZERMPZFQLE-MRVPVSSYSA-N -1 0 183.207 0.760 10 0 ACAERM COC(=O)/C(=C/C=C/C(=O)[O-])OC 308015440 572404031 /nfs/dbraw/zinc/40/40/31/572404031.db2.gz LAQPVLIRLCQTJB-UZNMPDEFSA-N -1 0 186.163 0.331 10 0 ACAERM CCc1c(N)cc(CC(=O)[O-])n1C 76606625 572404101 /nfs/dbraw/zinc/40/41/01/572404101.db2.gz XZGCRHUBDXPNHQ-UHFFFAOYSA-N -1 0 182.223 0.797 10 0 ACAERM Cc1ccc(C2(C(=O)[O-])COC2)o1 76606388 572404192 /nfs/dbraw/zinc/40/41/92/572404192.db2.gz LTRQPOBURFOBOL-UHFFFAOYSA-N -1 0 182.175 0.941 10 0 ACAERM Cc1nc2c(o1)COC[C@H]2C(=O)[O-] 76607728 572404216 /nfs/dbraw/zinc/40/42/16/572404216.db2.gz VBBGSHDDRYPVKM-RXMQYKEDSA-N -1 0 183.163 0.681 10 0 ACAERM CN(C)c1cc(CC(=O)[O-])n(C)c1 76606621 572404448 /nfs/dbraw/zinc/40/44/48/572404448.db2.gz DGGGCDMIMGPITG-UHFFFAOYSA-N -1 0 182.223 0.718 10 0 ACAERM Cc1cc(C(=O)[O-])n(C2COC2)n1 76606392 572404493 /nfs/dbraw/zinc/40/44/93/572404493.db2.gz HXZRAWBWRKBZHB-UHFFFAOYSA-N -1 0 182.179 0.461 10 0 ACAERM C[C@@H](C(=O)[O-])n1cccc(O)c1=O 76607718 572404500 /nfs/dbraw/zinc/40/45/00/572404500.db2.gz IABHZCLBJKDVDJ-YFKPBYRVSA-N -1 0 183.163 0.200 10 0 ACAERM C[C@H](C(=O)[O-])n1cccc(O)c1=O 76607721 572404623 /nfs/dbraw/zinc/40/46/23/572404623.db2.gz IABHZCLBJKDVDJ-RXMQYKEDSA-N -1 0 183.163 0.200 10 0 ACAERM COC(=O)/C(=C/C=C\C(=O)[O-])OC 308015439 572404722 /nfs/dbraw/zinc/40/47/22/572404722.db2.gz LAQPVLIRLCQTJB-GLIMQPGKSA-N -1 0 186.163 0.331 10 0 ACAERM CCONCc1ccc(C(=O)[O-])cn1 87223838 572404792 /nfs/dbraw/zinc/40/47/92/572404792.db2.gz HMUQXSGXRTTXCB-UHFFFAOYSA-N -1 0 196.206 0.821 10 0 ACAERM O=C([O-])c1cc2c(o1)COCC2=O 76606331 572405014 /nfs/dbraw/zinc/40/50/14/572405014.db2.gz DFUYTISGEWJQEV-UHFFFAOYSA-N -1 0 182.131 0.691 10 0 ACAERM CCOC(=O)CCC(=O)CC(=O)[O-] 308015447 572405111 /nfs/dbraw/zinc/40/51/11/572405111.db2.gz LCUCJIRWVNTBQJ-WAYWQWQTSA-N -1 0 188.179 0.856 10 0 ACAERM CCC[C@H](C[C@H](C)O)S(=O)(=O)[O-] 238233684 572405183 /nfs/dbraw/zinc/40/51/83/572405183.db2.gz NOYNQAZWGRCKDM-NKWVEPMBSA-N -1 0 196.268 0.814 10 0 ACAERM CONCc1ccc(C(=O)[O-])cn1 87223834 572405314 /nfs/dbraw/zinc/40/53/14/572405314.db2.gz BGSPXZKVQORDLX-UHFFFAOYSA-N -1 0 182.179 0.431 10 0 ACAERM Cc1c([C@H](O)C(=O)[O-])cn(C)c1C 76607782 572405604 /nfs/dbraw/zinc/40/56/04/572405604.db2.gz ZDHLZERMPZFQLE-QMMMGPOBSA-N -1 0 183.207 0.760 10 0 ACAERM Cc1nc2c(o1)COC[C@@H]2C(=O)[O-] 76607724 572405737 /nfs/dbraw/zinc/40/57/37/572405737.db2.gz VBBGSHDDRYPVKM-YFKPBYRVSA-N -1 0 183.163 0.681 10 0 ACAERM Cn1cc(C(=O)[O-])c2snnc21 76607779 572405821 /nfs/dbraw/zinc/40/58/21/572405821.db2.gz NQKLSMMLNHUJLY-UHFFFAOYSA-N -1 0 183.192 0.728 10 0 ACAERM Cc1nc2c([nH]1)[C@@H](C(=O)[O-])COC2 76606411 572406106 /nfs/dbraw/zinc/40/61/06/572406106.db2.gz PKYHMIQVDZGABF-YFKPBYRVSA-N -1 0 182.179 0.417 10 0 ACAERM O=C([O-])c1noc2c1C(=O)COC2 76607698 572406357 /nfs/dbraw/zinc/40/63/57/572406357.db2.gz MDHLSKSAVKJMGK-UHFFFAOYSA-N -1 0 183.119 0.086 10 0 ACAERM Cc1nc2c([nH]1)[C@H](C(=O)[O-])COC2 76606408 572406360 /nfs/dbraw/zinc/40/63/60/572406360.db2.gz PKYHMIQVDZGABF-RXMQYKEDSA-N -1 0 182.179 0.417 10 0 ACAERM Cn1cnc2c1COC[C@@H]2C(=O)[O-] 76606415 572406664 /nfs/dbraw/zinc/40/66/64/572406664.db2.gz FHSDEPRNXIEPFK-YFKPBYRVSA-N -1 0 182.179 0.119 10 0 ACAERM Cn1cnc2c1COC[C@H]2C(=O)[O-] 76606419 572406818 /nfs/dbraw/zinc/40/68/18/572406818.db2.gz FHSDEPRNXIEPFK-RXMQYKEDSA-N -1 0 182.179 0.119 10 0 ACAERM CC(C)[C@@H]([NH3+])c1ncc(CC(=O)[O-])o1 238791956 572407264 /nfs/dbraw/zinc/40/72/64/572407264.db2.gz ZBCVMULHJIUXOY-MRVPVSSYSA-N -1 0 198.222 0.958 10 0 ACAERM CC(C)[C@@H](O)[C@@H](O)CCCC(=O)[O-] 238792714 572407507 /nfs/dbraw/zinc/40/75/07/572407507.db2.gz IJINEKCKUOEFSG-IONNQARKSA-N -1 0 190.239 0.619 10 0 ACAERM CC(C)[C@@H](N)c1nnc(CC(=O)[O-])o1 238791971 572407712 /nfs/dbraw/zinc/40/77/12/572407712.db2.gz DSTMGRLIARCXRK-SSDOTTSWSA-N -1 0 199.210 0.353 10 0 ACAERM CCN(CC(=O)[O-])c1ccc(C)nn1 44375728 572407761 /nfs/dbraw/zinc/40/77/61/572407761.db2.gz QGZJCADOFAEKAC-UHFFFAOYSA-N -1 0 195.222 0.696 10 0 ACAERM COC(=O)C[C@@H](C)[C@H](O)CC(=O)[O-] 238784335 572407834 /nfs/dbraw/zinc/40/78/34/572407834.db2.gz VTIAFAZVSGEYJS-PHDIDXHHSA-N -1 0 190.195 0.021 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)n2ccnc21 76603699 572408143 /nfs/dbraw/zinc/40/81/43/572408143.db2.gz XNQLKAXSQWHDJO-RXMQYKEDSA-N -1 0 180.163 0.485 10 0 ACAERM CCN(CC)C(=O)[C@H]1CC[C@@H]1C(=O)[O-] 238232413 572408435 /nfs/dbraw/zinc/40/84/35/572408435.db2.gz LKDBBICTAJAEHJ-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H](CO)c1ccccc1 238715517 572408547 /nfs/dbraw/zinc/40/85/47/572408547.db2.gz AYTZDNUEWNLXMM-IUCAKERBSA-N -1 0 196.202 0.208 10 0 ACAERM CCCC[C@H](C(=O)[O-])N(C)N 238792950 572411829 /nfs/dbraw/zinc/41/18/29/572411829.db2.gz BNOBJGGWQRHOHY-ZCFIWIBFSA-N -1 0 160.217 0.435 10 0 ACAERM CCC[C@@]([NH3+])(CC(=O)[O-])C(=O)[O-] 238232632 572408769 /nfs/dbraw/zinc/40/87/69/572408769.db2.gz VFNLDRUEHVFAAW-SSDOTTSWSA-N -1 0 175.184 0.043 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)n2ccnc21 76603700 572409596 /nfs/dbraw/zinc/40/95/96/572409596.db2.gz XNQLKAXSQWHDJO-YFKPBYRVSA-N -1 0 180.163 0.485 10 0 ACAERM CCC[C@@](CC)(NC(N)=O)C(=O)[O-] 238232089 572409729 /nfs/dbraw/zinc/40/97/29/572409729.db2.gz UYPMUKYWLRKLFW-MRVPVSSYSA-N -1 0 188.227 0.688 10 0 ACAERM Cc1cc(=O)oc2c1c([O-])nn2C 76603697 572409971 /nfs/dbraw/zinc/40/99/71/572409971.db2.gz KVOMOHCLFSKYBW-UHFFFAOYSA-N -1 0 180.163 0.541 10 0 ACAERM O=C([O-])c1cnc2o[nH]cc-2c1=O 76603650 572410347 /nfs/dbraw/zinc/41/03/47/572410347.db2.gz LUCLUBPZORTVHI-UHFFFAOYSA-N -1 0 180.119 0.627 10 0 ACAERM C[C@]1(C(=O)CCC(=O)[O-])CCCO1 87229087 572410412 /nfs/dbraw/zinc/41/04/12/572410412.db2.gz OXCYWQXALMNQGD-SECBINFHSA-N -1 0 186.207 0.989 10 0 ACAERM Cn1ccc2onc(CC(=O)[O-])c21 76603676 572410480 /nfs/dbraw/zinc/41/04/80/572410480.db2.gz PFOOWAULVMHSCI-UHFFFAOYSA-N -1 0 180.163 0.793 10 0 ACAERM CCOC(=O)[C@@H]1C=C(C(=O)[O-])N[C@H]1C 238795386 572410982 /nfs/dbraw/zinc/41/09/82/572410982.db2.gz OUWCGTFIXYQOBR-NTSWFWBYSA-N -1 0 199.206 0.126 10 0 ACAERM C[C@@]1(C(=O)CCC(=O)[O-])CCCO1 87229088 572410993 /nfs/dbraw/zinc/41/09/93/572410993.db2.gz OXCYWQXALMNQGD-VIFPVBQESA-N -1 0 186.207 0.989 10 0 ACAERM CO[C@@H](CC(=O)[O-])c1ccnn1C 107171962 572413819 /nfs/dbraw/zinc/41/38/19/572413819.db2.gz XSPMRSCAXNKQDG-ZETCQYMHSA-N -1 0 184.195 0.582 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2CN(c3cc[nH]n3)C[C@H]21 250234316 572411137 /nfs/dbraw/zinc/41/11/37/572411137.db2.gz DHQVMSPEAFKRFI-BDINMYNLSA-N -1 0 193.206 0.177 10 0 ACAERM CCCC[C@@H](O)[C@H](O)CCC(=O)[O-] 238794369 572413829 /nfs/dbraw/zinc/41/38/29/572413829.db2.gz IQQDDYBXFVUWEG-HTQZYQBOSA-N -1 0 190.239 0.763 10 0 ACAERM CCCC[C@@](C)(NC=O)C(=O)[O-] 238795953 572413846 /nfs/dbraw/zinc/41/38/46/572413846.db2.gz ZNVHSLXDGLMKBC-MRVPVSSYSA-N -1 0 173.212 0.766 10 0 ACAERM CSc1nnc(C(=O)[O-])c(C)n1 107172556 572411536 /nfs/dbraw/zinc/41/15/36/572411536.db2.gz CJTVOGKLZCCFKX-UHFFFAOYSA-N -1 0 185.208 0.600 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2CN(c3ncc[nH]3)C[C@H]21 250235483 572411568 /nfs/dbraw/zinc/41/15/68/572411568.db2.gz DVRJXRJLUKOGMF-ZMONIFLSSA-N -1 0 193.206 0.177 10 0 ACAERM CCOC(=O)[C@@H]1C=C(C(=O)[O-])N[C@@H]1C 238795385 572411705 /nfs/dbraw/zinc/41/17/05/572411705.db2.gz OUWCGTFIXYQOBR-PHDIDXHHSA-N -1 0 199.206 0.126 10 0 ACAERM O=C([O-])[C@H](O)[C@@H](CO)c1ccccc1 238715472 572411736 /nfs/dbraw/zinc/41/17/36/572411736.db2.gz AYTZDNUEWNLXMM-DTWKUNHWSA-N -1 0 196.202 0.208 10 0 ACAERM CO[C@H]1[C@@H](C(F)(F)F)[C@H]1C(=O)[O-] 76609019 572411880 /nfs/dbraw/zinc/41/18/80/572411880.db2.gz GEPYEOYQDCCAGY-FLRLBIABSA-N -1 0 184.113 0.894 10 0 ACAERM Cn1cc2c(c1C(=O)[O-])CCOC2 76604775 572412404 /nfs/dbraw/zinc/41/24/04/572412404.db2.gz LGQSUZQSNZREIC-UHFFFAOYSA-N -1 0 181.191 0.796 10 0 ACAERM CCCC[C@@H](O)[C@@H](O)CCC(=O)[O-] 238794284 572412619 /nfs/dbraw/zinc/41/26/19/572412619.db2.gz IQQDDYBXFVUWEG-SFYZADRCSA-N -1 0 190.239 0.763 10 0 ACAERM O=C([O-])c1nc(=O)cc2[nH]onc1-2 76604728 572413078 /nfs/dbraw/zinc/41/30/78/572413078.db2.gz WHNGMOGQMJXSOH-UHFFFAOYSA-N -1 0 181.107 0.022 10 0 ACAERM CCCC[C@H](O)CC(=O)C(=O)[O-] 238233093 572413101 /nfs/dbraw/zinc/41/31/01/572413101.db2.gz QDXJQNIRIVKJCB-LURJTMIESA-N -1 0 174.196 0.581 10 0 ACAERM O=C([O-])c1cc2c(o1)COC[C@@H]2O 76609038 572413221 /nfs/dbraw/zinc/41/32/21/572413221.db2.gz GLHJBJGMEMMSFK-YFKPBYRVSA-N -1 0 184.147 0.541 10 0 ACAERM CCCC[C@H](O)[C@@H](O)CCC(=O)[O-] 238235140 572413317 /nfs/dbraw/zinc/41/33/17/572413317.db2.gz IQQDDYBXFVUWEG-YUMQZZPRSA-N -1 0 190.239 0.763 10 0 ACAERM CSC1([C@H](NC=O)C(=O)[O-])CC1 308017537 572413557 /nfs/dbraw/zinc/41/35/57/572413557.db2.gz SMAHMTMZICRMIK-RXMQYKEDSA-N -1 0 189.236 0.081 10 0 ACAERM CC(C)[C@@H](O)[C@H](O)CCCC(=O)[O-] 238793005 572413644 /nfs/dbraw/zinc/41/36/44/572413644.db2.gz IJINEKCKUOEFSG-VXNVDRBHSA-N -1 0 190.239 0.619 10 0 ACAERM CCCC[C@@H](O)CC(=O)C(=O)[O-] 238794159 572413706 /nfs/dbraw/zinc/41/37/06/572413706.db2.gz QDXJQNIRIVKJCB-ZCFIWIBFSA-N -1 0 174.196 0.581 10 0 ACAERM O=C([O-])c1cc2c(o1)COC[C@H]2O 76609042 572413792 /nfs/dbraw/zinc/41/37/92/572413792.db2.gz GLHJBJGMEMMSFK-RXMQYKEDSA-N -1 0 184.147 0.541 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@@H]1C(F)(F)F 76609025 572413962 /nfs/dbraw/zinc/41/39/62/572413962.db2.gz GEPYEOYQDCCAGY-YVZJFKFKSA-N -1 0 184.113 0.894 10 0 ACAERM CC(=O)C(=O)O[C@@H](C(=O)[O-])C(C)C 238793265 572414013 /nfs/dbraw/zinc/41/40/13/572414013.db2.gz YINBXYBMFZGHTJ-ZCFIWIBFSA-N -1 0 188.179 0.228 10 0 ACAERM C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H]2CCC[C@@H]21 44420493 572415784 /nfs/dbraw/zinc/41/57/84/572415784.db2.gz QCBZOEOALRYLFO-VGMNWLOBSA-N -1 0 199.250 0.713 10 0 ACAERM COc1nc(-c2ccco2)nc(=O)[n-]1 235039286 572416000 /nfs/dbraw/zinc/41/60/00/572416000.db2.gz KSYDTNHYIKWUQT-UHFFFAOYSA-N -1 0 193.162 0.434 10 0 ACAERM CCC[C@@H](C(=O)[O-])N(O)N=O 238236595 572416196 /nfs/dbraw/zinc/41/61/96/572416196.db2.gz WQMOSINWAFECKO-BYPYZUCNSA-N -1 0 162.145 0.612 10 0 ACAERM O=C([O-])c1ccn(CO)c1 687827015 572416517 /nfs/dbraw/zinc/41/65/17/572416517.db2.gz GFWNKOJGNDTGGU-UHFFFAOYSA-N -1 0 141.126 0.136 10 0 ACAERM COc1nc(-c2ccc[nH]2)nc(=O)[n-]1 235038837 572416902 /nfs/dbraw/zinc/41/69/02/572416902.db2.gz OPUPOCFBENMIRN-UHFFFAOYSA-N -1 0 192.178 0.169 10 0 ACAERM CCCCC[C@H](O)CC(=O)C(=O)[O-] 238237207 572417952 /nfs/dbraw/zinc/41/79/52/572417952.db2.gz PHPFAAUOXYUJRR-ZETCQYMHSA-N -1 0 188.223 0.971 10 0 ACAERM CCNC(=O)Cc1[nH]ccc1C(=O)[O-] 238237150 572417974 /nfs/dbraw/zinc/41/79/74/572417974.db2.gz LIXYMLZFZAQRNU-UHFFFAOYSA-N -1 0 196.206 0.392 10 0 ACAERM CCCCNC(=O)c1n[n-][nH]c1=O 238235259 572418019 /nfs/dbraw/zinc/41/80/19/572418019.db2.gz BLXRRUMZKIBHNI-UHFFFAOYSA-N -1 0 184.199 0.040 10 0 ACAERM CCCC[C@H](O)[C@H](O)CCC(=O)[O-] 238236266 572418069 /nfs/dbraw/zinc/41/80/69/572418069.db2.gz IQQDDYBXFVUWEG-JGVFFNPUSA-N -1 0 190.239 0.763 10 0 ACAERM O=C([O-])[C@H]1CSCc2[nH]cnc21 76628415 572418730 /nfs/dbraw/zinc/41/87/30/572418730.db2.gz JORKSGWNGPFKMX-BYPYZUCNSA-N -1 0 184.220 0.825 10 0 ACAERM CCCC[C@@H](ONC)C(=O)[O-] 238794498 572418475 /nfs/dbraw/zinc/41/84/75/572418475.db2.gz ZPIAWERVFLBQEY-ZCFIWIBFSA-N -1 0 161.201 0.781 10 0 ACAERM O=C([O-])[C@@H]1CSCc2[nH]cnc21 76628409 572419395 /nfs/dbraw/zinc/41/93/95/572419395.db2.gz JORKSGWNGPFKMX-SCSAIBSYSA-N -1 0 184.220 0.825 10 0 ACAERM CO[C@@](C)(C(=O)[O-])c1ncns1 107173719 572419423 /nfs/dbraw/zinc/41/94/23/572419423.db2.gz WHAPOXDMWMFKDF-ZCFIWIBFSA-N -1 0 188.208 0.484 10 0 ACAERM O=C([O-])c1noc2c1C[S@](=O)C2 76632111 572419531 /nfs/dbraw/zinc/41/95/31/572419531.db2.gz LZOKCTVCBZEGSY-GFCCVEGCSA-N -1 0 187.176 0.135 10 0 ACAERM Cc1c(F)c(CO)n(C)c1C(=O)[O-] 76632106 572419926 /nfs/dbraw/zinc/41/99/26/572419926.db2.gz COZUGMJGCJAOIW-UHFFFAOYSA-N -1 0 187.170 0.663 10 0 ACAERM O=C([O-])c1noc2c1C[S@@](=O)C2 76632108 572420265 /nfs/dbraw/zinc/42/02/65/572420265.db2.gz LZOKCTVCBZEGSY-LBPRGKRZSA-N -1 0 187.176 0.135 10 0 ACAERM CCOC(=O)[C@]1(C(=O)[O-])C=CCC1 238797614 572420374 /nfs/dbraw/zinc/42/03/74/572420374.db2.gz XQHBCIIYFAPTTI-SECBINFHSA-N -1 0 184.191 0.971 10 0 ACAERM CO[C@](C)(C(=O)[O-])c1ncns1 107173721 572420621 /nfs/dbraw/zinc/42/06/21/572420621.db2.gz WHAPOXDMWMFKDF-LURJTMIESA-N -1 0 188.208 0.484 10 0 ACAERM COC(=O)c1cc(CC(=O)[O-])on1 76629857 572420734 /nfs/dbraw/zinc/42/07/34/572420734.db2.gz DMZWWHZXGNLEEF-UHFFFAOYSA-N -1 0 185.135 0.088 10 0 ACAERM CCCCC[C@H](O)[C@@H](O)CC(=O)[O-] 238238312 572420975 /nfs/dbraw/zinc/42/09/75/572420975.db2.gz UTYQPAPWKIDCJZ-YUMQZZPRSA-N -1 0 190.239 0.763 10 0 ACAERM CC[C@@H](C)[C@@](CC)(C(N)=O)C(=O)[O-] 238797293 572421210 /nfs/dbraw/zinc/42/12/10/572421210.db2.gz ACBVCSUXOLXDIZ-MUWHJKNJSA-N -1 0 187.239 0.999 10 0 ACAERM CCOC(=O)[C@@]1(C(=O)[O-])[C@H]2CC=C[C@H]21 238797973 572421553 /nfs/dbraw/zinc/42/15/53/572421553.db2.gz LGDUAWAUZGPUNA-MATHAZKKSA-N -1 0 196.202 0.826 10 0 ACAERM CC[C@@H]1OCC[C@@H](O)[C@H]1CC(=O)[O-] 76632908 572423934 /nfs/dbraw/zinc/42/39/34/572423934.db2.gz KEUREENTPUWRRU-PRJMDXOYSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H](O)[C@H]1CC(=O)[O-] 76632919 572422377 /nfs/dbraw/zinc/42/23/77/572422377.db2.gz FWSWJNPUFIKKEU-VGRMVHKJSA-N -1 0 188.223 0.636 10 0 ACAERM CC[C@@H](C)[C@](CC)(C(N)=O)C(=O)[O-] 238798452 572422548 /nfs/dbraw/zinc/42/25/48/572422548.db2.gz ACBVCSUXOLXDIZ-HZGVNTEJSA-N -1 0 187.239 0.999 10 0 ACAERM CC[C@@H]1OCC[C@@H](O)[C@@H]1CC(=O)[O-] 76632911 572422591 /nfs/dbraw/zinc/42/25/91/572422591.db2.gz KEUREENTPUWRRU-RNJXMRFFSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1OCC[C@@H](O)[C@H]1CCC(=O)[O-] 76632948 572422596 /nfs/dbraw/zinc/42/25/96/572422596.db2.gz SPIIPZLRGRJHEW-BIIVOSGPSA-N -1 0 188.223 0.637 10 0 ACAERM CCOC(=O)[C@@H](C(=O)[O-])C1CC1 238798401 572422624 /nfs/dbraw/zinc/42/26/24/572422624.db2.gz NDLFUWGBXTWTFR-ZCFIWIBFSA-N -1 0 172.180 0.660 10 0 ACAERM CC1(C)OCC[C@@H](O)[C@@H]1CC(=O)[O-] 76632931 572422671 /nfs/dbraw/zinc/42/26/71/572422671.db2.gz SZEVCBRUZUXTLV-NKWVEPMBSA-N -1 0 188.223 0.637 10 0 ACAERM CC[C@@H]1C[C@@H](O)[C@H](CC(=O)[O-])CO1 76632901 572422682 /nfs/dbraw/zinc/42/26/82/572422682.db2.gz SWLRFBATBWFPDO-BWZBUEFSSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H](O)[C@@H]1CC(=O)[O-] 76632914 572422913 /nfs/dbraw/zinc/42/29/13/572422913.db2.gz FWSWJNPUFIKKEU-ULAWRXDQSA-N -1 0 188.223 0.636 10 0 ACAERM CC1(C)C[C@@H](O)[C@H](CC(=O)[O-])CO1 76632923 572422986 /nfs/dbraw/zinc/42/29/86/572422986.db2.gz SPLCGJAIIZSXTI-RNFRBKRXSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)OCC[C@H](O)[C@@H]1CC(=O)[O-] 76632936 572423001 /nfs/dbraw/zinc/42/30/01/572423001.db2.gz SZEVCBRUZUXTLV-BQBZGAKWSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)OCC[C@@H](O)[C@H]1CC(=O)[O-] 76632929 572423106 /nfs/dbraw/zinc/42/31/06/572423106.db2.gz SZEVCBRUZUXTLV-RNFRBKRXSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])[C@@H]1C[S@](=O)CCC12CC2 76633127 572423245 /nfs/dbraw/zinc/42/32/45/572423245.db2.gz CIMOQKDTDPLQPL-QTTZVWFDSA-N -1 0 188.248 0.620 10 0 ACAERM CC[C@H]1C[C@]1([NH3+])P(=O)([O-])[O-] 196630750 572423604 /nfs/dbraw/zinc/42/36/04/572423604.db2.gz QPMURZPKFCLPJE-WHFBIAKZSA-N -1 0 165.129 0.249 10 0 ACAERM CC1(C)OCC=C1C(=O)[O-] 687827586 572423847 /nfs/dbraw/zinc/42/38/47/572423847.db2.gz BAOJMHJXGGCRDG-UHFFFAOYSA-N -1 0 142.154 0.806 10 0 ACAERM C[C@@H]1OCC[C@@H](O)[C@@H]1CCC(=O)[O-] 76632951 572424007 /nfs/dbraw/zinc/42/40/07/572424007.db2.gz SPIIPZLRGRJHEW-XLPZGREQSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@H](O)[C@H]1CC(=O)[O-] 76632918 572424177 /nfs/dbraw/zinc/42/41/77/572424177.db2.gz FWSWJNPUFIKKEU-KVPKETBZSA-N -1 0 188.223 0.636 10 0 ACAERM CC[C@@H]1C[C@@]1([NH3+])P(=O)([O-])[O-] 196630715 572424334 /nfs/dbraw/zinc/42/43/34/572424334.db2.gz QPMURZPKFCLPJE-RFZPGFLSSA-N -1 0 165.129 0.249 10 0 ACAERM CC1(C)OCC[C@H](O)[C@H]1CC(=O)[O-] 76632934 572424368 /nfs/dbraw/zinc/42/43/68/572424368.db2.gz SZEVCBRUZUXTLV-RQJHMYQMSA-N -1 0 188.223 0.637 10 0 ACAERM CCCC[C@@](C)(O)C(=O)C(=O)[O-] 238795972 572424383 /nfs/dbraw/zinc/42/43/83/572424383.db2.gz HCXQLCPSUSDWSC-MRVPVSSYSA-N -1 0 174.196 0.581 10 0 ACAERM CN(C)C(=O)CC/C=C\C(=O)[O-] 207056338 572424461 /nfs/dbraw/zinc/42/44/61/572424461.db2.gz ANJHNYDGYYMKPA-XQRVVYSFSA-N -1 0 171.196 0.496 10 0 ACAERM O=C([O-])[C@H]1CC[S@](=O)CC12CC2 76633102 572424538 /nfs/dbraw/zinc/42/45/38/572424538.db2.gz DKMYPABYJOMLQJ-SREIQFSDSA-N -1 0 188.248 0.620 10 0 ACAERM O=C([O-])[C@@H]1CC[S@](=O)CC12CC2 76633098 572424630 /nfs/dbraw/zinc/42/46/30/572424630.db2.gz DKMYPABYJOMLQJ-PWCHPLFNSA-N -1 0 188.248 0.620 10 0 ACAERM [NH3+][C@@H]1C=C([P@@](=O)([O-])O)CC1 196626385 572424749 /nfs/dbraw/zinc/42/47/49/572424749.db2.gz LSPUOIMHTXGDPQ-BYPYZUCNSA-N -1 0 163.113 0.169 10 0 ACAERM CCCNC(=O)NC(=O)OCC 238238483 572424882 /nfs/dbraw/zinc/42/48/82/572424882.db2.gz WWAKCXAKKWJJHA-UHFFFAOYSA-N -1 0 174.200 0.852 10 0 ACAERM CC[C@@H](C)[C@H](NC(C)=O)C(=O)[S-] 238798151 572424909 /nfs/dbraw/zinc/42/49/09/572424909.db2.gz HPGIJLPTYVNTDU-VDTYLAMSSA-N -1 0 189.280 0.994 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@H](O)[C@@H]1CC(=O)[O-] 76632912 572424936 /nfs/dbraw/zinc/42/49/36/572424936.db2.gz FWSWJNPUFIKKEU-CWKFCGSDSA-N -1 0 188.223 0.636 10 0 ACAERM O=C([O-])[C@@H]1CC[S@@](=O)CC12CC2 76633096 572424982 /nfs/dbraw/zinc/42/49/82/572424982.db2.gz DKMYPABYJOMLQJ-QTTZVWFDSA-N -1 0 188.248 0.620 10 0 ACAERM C[C@@H]1C[C@H](O)[C@H](CCC(=O)[O-])CO1 76632938 572425020 /nfs/dbraw/zinc/42/50/20/572425020.db2.gz RCRQHALOTMOERS-PRJMDXOYSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1C[C@@H](O)[C@H](CCC(=O)[O-])CO1 76632942 572425299 /nfs/dbraw/zinc/42/52/99/572425299.db2.gz RCRQHALOTMOERS-BWZBUEFSSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])[C@H]1CC[S@@](=O)CC12CC2 76633099 572425247 /nfs/dbraw/zinc/42/52/47/572425247.db2.gz DKMYPABYJOMLQJ-INWYIAFRSA-N -1 0 188.248 0.620 10 0 ACAERM CC1(C)C[C@@H](O)[C@@H](CC(=O)[O-])CO1 76632927 572425307 /nfs/dbraw/zinc/42/53/07/572425307.db2.gz SPLCGJAIIZSXTI-NKWVEPMBSA-N -1 0 188.223 0.637 10 0 ACAERM CC[C@@H]1C[C@H](O)[C@H](CC(=O)[O-])CO1 76632898 572425386 /nfs/dbraw/zinc/42/53/86/572425386.db2.gz SWLRFBATBWFPDO-PRJMDXOYSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])[C@@H]1C[S@@](=O)CCC12CC2 76633130 572425503 /nfs/dbraw/zinc/42/55/03/572425503.db2.gz CIMOQKDTDPLQPL-PWCHPLFNSA-N -1 0 188.248 0.620 10 0 ACAERM CC(C)OC[C@@H](O)CC(=O)[O-] 83811802 572425504 /nfs/dbraw/zinc/42/55/04/572425504.db2.gz YBROHMXFBJZMLI-LURJTMIESA-N -1 0 162.185 0.247 10 0 ACAERM CC1(C)C[C@H](O)[C@@H](CC(=O)[O-])CO1 76632925 572425506 /nfs/dbraw/zinc/42/55/06/572425506.db2.gz SPLCGJAIIZSXTI-BQBZGAKWSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])[C@H]1C[S@](=O)CCC12CC2 76633123 572425524 /nfs/dbraw/zinc/42/55/24/572425524.db2.gz CIMOQKDTDPLQPL-INWYIAFRSA-N -1 0 188.248 0.620 10 0 ACAERM O=C([O-])[C@@H](NO)c1ccccc1 196630630 572426001 /nfs/dbraw/zinc/42/60/01/572426001.db2.gz JJVODHIRRAFJDE-ZETCQYMHSA-N -1 0 167.164 0.791 10 0 ACAERM CN1C(=O)N[C@@H]2CC[C@@H](C(=O)[O-])C[C@@H]21 687827599 572428187 /nfs/dbraw/zinc/42/81/87/572428187.db2.gz LMPOUKYEYJKBSG-QYNIQEEDSA-N -1 0 198.222 0.263 10 0 ACAERM CC[C@H]1C[C@@]1([NH3+])P(=O)([O-])[O-] 196630728 572426094 /nfs/dbraw/zinc/42/60/94/572426094.db2.gz QPMURZPKFCLPJE-CRCLSJGQSA-N -1 0 165.129 0.249 10 0 ACAERM C[C@@H]1[C@H](CC(=O)[O-])C(=O)CCN1C 76630146 572426209 /nfs/dbraw/zinc/42/62/09/572426209.db2.gz DMDIBFPLEDCWPP-RQJHMYQMSA-N -1 0 185.223 0.370 10 0 ACAERM C[C@H]1CC(=O)[C@@H](CCC(=O)[O-])CO1 76631333 572426160 /nfs/dbraw/zinc/42/61/60/572426160.db2.gz NFOJDMOTWMNCHY-BQBZGAKWSA-N -1 0 186.207 0.845 10 0 ACAERM C[C@@H]1[C@@H](CC(=O)[O-])C(=O)CCN1C 76630152 572426248 /nfs/dbraw/zinc/42/62/48/572426248.db2.gz DMDIBFPLEDCWPP-RNFRBKRXSA-N -1 0 185.223 0.370 10 0 ACAERM CC[C@H]1OCCC(=O)[C@@H]1CC(=O)[O-] 76631312 572426270 /nfs/dbraw/zinc/42/62/70/572426270.db2.gz YMMMNJINZCEVEV-POYBYMJQSA-N -1 0 186.207 0.845 10 0 ACAERM CC1(C)OCCC(=O)[C@H]1CC(=O)[O-] 76631320 572426321 /nfs/dbraw/zinc/42/63/21/572426321.db2.gz HDMUKWVJHFJNPB-ZCFIWIBFSA-N -1 0 186.207 0.845 10 0 ACAERM CN1CCC(=O)[C@H](CC(=O)[O-])CC1 76630120 572426328 /nfs/dbraw/zinc/42/63/28/572426328.db2.gz YJGKDCHIFUJISU-ZETCQYMHSA-N -1 0 185.223 0.372 10 0 ACAERM C[C@@H]1CC(=O)[C@@H](CC(=O)[O-])CN1C 76630135 572426346 /nfs/dbraw/zinc/42/63/46/572426346.db2.gz YPGMJJYPKUCLJN-RQJHMYQMSA-N -1 0 185.223 0.370 10 0 ACAERM C[C@H](O)CC/C=C\C(=O)[O-] 207077586 572428201 /nfs/dbraw/zinc/42/82/01/572428201.db2.gz GFPZLKGSTFJNHK-LMXCLXGDSA-N -1 0 144.170 0.788 10 0 ACAERM C[C@H]1OCCC(=O)[C@H]1CCC(=O)[O-] 76631337 572426388 /nfs/dbraw/zinc/42/63/88/572426388.db2.gz KUJRUBKOHHJMPM-RQJHMYQMSA-N -1 0 186.207 0.845 10 0 ACAERM O=C([O-])[C@H](NO)c1ccccc1 196630642 572426407 /nfs/dbraw/zinc/42/64/07/572426407.db2.gz JJVODHIRRAFJDE-SSDOTTSWSA-N -1 0 167.164 0.791 10 0 ACAERM C[C@H]1[C@@H](CC(=O)[O-])C(=O)CCN1C 76630155 572426426 /nfs/dbraw/zinc/42/64/26/572426426.db2.gz DMDIBFPLEDCWPP-NKWVEPMBSA-N -1 0 185.223 0.370 10 0 ACAERM CC[C@@H]1C[C@]1([NH3+])P(=O)([O-])[O-] 196630737 572426435 /nfs/dbraw/zinc/42/64/35/572426435.db2.gz QPMURZPKFCLPJE-UHNVWZDZSA-N -1 0 165.129 0.249 10 0 ACAERM CC(C)C[C@@]1(C(=O)[O-])CCC(=O)N1 76630168 572426482 /nfs/dbraw/zinc/42/64/82/572426482.db2.gz AEMNHGWODGOMLZ-SECBINFHSA-N -1 0 185.223 0.766 10 0 ACAERM [NH3+][C@H]1C=C([P@@](=O)([O-])O)CC1 196626373 572426489 /nfs/dbraw/zinc/42/64/89/572426489.db2.gz LSPUOIMHTXGDPQ-SCSAIBSYSA-N -1 0 163.113 0.169 10 0 ACAERM C[C@H]1CC(=O)[C@H](CC(=O)[O-])CN1C 76630130 572426531 /nfs/dbraw/zinc/42/65/31/572426531.db2.gz YPGMJJYPKUCLJN-NKWVEPMBSA-N -1 0 185.223 0.370 10 0 ACAERM CCOCC(=O)CCC(=O)[O-] 83823284 572426623 /nfs/dbraw/zinc/42/66/23/572426623.db2.gz AFKKWAKPZUAZHT-UHFFFAOYSA-N -1 0 160.169 0.457 10 0 ACAERM O=C([O-])c1cnccc1SCCO 83822840 572426798 /nfs/dbraw/zinc/42/67/98/572426798.db2.gz BPMALNUEPFWANU-UHFFFAOYSA-N -1 0 199.231 0.864 10 0 ACAERM CCCC[C@H](ONC)C(=O)[O-] 238238147 572427045 /nfs/dbraw/zinc/42/70/45/572427045.db2.gz ZPIAWERVFLBQEY-LURJTMIESA-N -1 0 161.201 0.781 10 0 ACAERM CC(=O)c1nsc(C(=O)[O-])c1N 76631276 572427098 /nfs/dbraw/zinc/42/70/98/572427098.db2.gz HYWJEOLCXFWJJQ-UHFFFAOYSA-N -1 0 186.192 0.626 10 0 ACAERM CCc1ccc(C[C@H](O)C(=O)[O-])nc1 83822821 572427254 /nfs/dbraw/zinc/42/72/54/572427254.db2.gz WSVDPRJUGUEMQW-VIFPVBQESA-N -1 0 195.218 0.632 10 0 ACAERM CC(=O)N(CC(=O)[O-])C(C)(C)C 83823218 572427340 /nfs/dbraw/zinc/42/73/40/572427340.db2.gz NHDHIPSAZDSJHB-UHFFFAOYSA-N -1 0 173.212 0.718 10 0 ACAERM CN1CCCCC(=O)[C@H]1CC(=O)[O-] 76630091 572427341 /nfs/dbraw/zinc/42/73/41/572427341.db2.gz QUVLDIFQGPZAEV-SSDOTTSWSA-N -1 0 185.223 0.515 10 0 ACAERM CCc1ccc(C[C@@H](O)C(=O)[O-])nc1 83822823 572427375 /nfs/dbraw/zinc/42/73/75/572427375.db2.gz WSVDPRJUGUEMQW-SECBINFHSA-N -1 0 195.218 0.632 10 0 ACAERM CN1CCCC(=O)[C@@H]1CCC(=O)[O-] 76630158 572427540 /nfs/dbraw/zinc/42/75/40/572427540.db2.gz BVZHIIDYIKFWMH-ZETCQYMHSA-N -1 0 185.223 0.515 10 0 ACAERM C[C@@H]1O[C@H](C)CC(=O)[C@@H]1CC(=O)[O-] 76631316 572427634 /nfs/dbraw/zinc/42/76/34/572427634.db2.gz HZDRUZASKMTEPM-DSYKOEDSSA-N -1 0 186.207 0.844 10 0 ACAERM CC(C)C[C@]1(C(=O)[O-])CCC(=O)N1 76630164 572427642 /nfs/dbraw/zinc/42/76/42/572427642.db2.gz AEMNHGWODGOMLZ-VIFPVBQESA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1CC(=O)[C@@H](CCC(=O)[O-])CO1 76631331 572427663 /nfs/dbraw/zinc/42/76/63/572427663.db2.gz NFOJDMOTWMNCHY-RQJHMYQMSA-N -1 0 186.207 0.845 10 0 ACAERM CC1(C)OCCC(=O)[C@@H]1CC(=O)[O-] 76631324 572427704 /nfs/dbraw/zinc/42/77/04/572427704.db2.gz HDMUKWVJHFJNPB-LURJTMIESA-N -1 0 186.207 0.845 10 0 ACAERM C[C@H]1[C@H](CC(=O)[O-])C(=O)CCN1C 76630149 572427776 /nfs/dbraw/zinc/42/77/76/572427776.db2.gz DMDIBFPLEDCWPP-BQBZGAKWSA-N -1 0 185.223 0.370 10 0 ACAERM C[C@@H]1OCCC(=O)[C@H]1CCC(=O)[O-] 76631340 572427790 /nfs/dbraw/zinc/42/77/90/572427790.db2.gz KUJRUBKOHHJMPM-BQBZGAKWSA-N -1 0 186.207 0.845 10 0 ACAERM CC[C@@H]1OCCC(=O)[C@H]1CC(=O)[O-] 76631309 572427843 /nfs/dbraw/zinc/42/78/43/572427843.db2.gz YMMMNJINZCEVEV-SVRRBLITSA-N -1 0 186.207 0.845 10 0 ACAERM CC(C)(C)CNC(=O)/C=C\C(=O)[O-] 88347634 572427930 /nfs/dbraw/zinc/42/79/30/572427930.db2.gz QRNINUNBAWGUOW-PLNGDYQASA-N -1 0 185.223 0.790 10 0 ACAERM CC(C)OC[C@H](O)CC(=O)[O-] 83811801 572428057 /nfs/dbraw/zinc/42/80/57/572428057.db2.gz YBROHMXFBJZMLI-ZCFIWIBFSA-N -1 0 162.185 0.247 10 0 ACAERM CN1C(=O)N[C@@H]2CC[C@H](C(=O)[O-])C[C@@H]21 687827601 572428326 /nfs/dbraw/zinc/42/83/26/572428326.db2.gz LMPOUKYEYJKBSG-XVMARJQXSA-N -1 0 198.222 0.263 10 0 ACAERM CN1CCCCC(=O)[C@@H]1CC(=O)[O-] 76630083 572428310 /nfs/dbraw/zinc/42/83/10/572428310.db2.gz QUVLDIFQGPZAEV-ZETCQYMHSA-N -1 0 185.223 0.515 10 0 ACAERM CN1CCC(=O)[C@@H](CC(=O)[O-])CC1 76630113 572428365 /nfs/dbraw/zinc/42/83/65/572428365.db2.gz YJGKDCHIFUJISU-SSDOTTSWSA-N -1 0 185.223 0.372 10 0 ACAERM CN1C(=O)N[C@@H]2CC[C@H](C(=O)[O-])C[C@H]21 687827600 572428387 /nfs/dbraw/zinc/42/83/87/572428387.db2.gz LMPOUKYEYJKBSG-RRKCRQDMSA-N -1 0 198.222 0.263 10 0 ACAERM CN1C(=O)N[C@@H]2CC[C@@H](C(=O)[O-])C[C@H]21 687827598 572429043 /nfs/dbraw/zinc/42/90/43/572429043.db2.gz LMPOUKYEYJKBSG-FSDSQADBSA-N -1 0 198.222 0.263 10 0 ACAERM CC[C@H]1OCCC(=O)[C@H]1CC(=O)[O-] 76631307 572428522 /nfs/dbraw/zinc/42/85/22/572428522.db2.gz YMMMNJINZCEVEV-HTRCEHHLSA-N -1 0 186.207 0.845 10 0 ACAERM O=C([O-])[C@@H]1CSCc2n[nH]nc21 76630015 572429001 /nfs/dbraw/zinc/42/90/01/572429001.db2.gz NCJCTCCKCIMERR-GSVOUGTGSA-N -1 0 185.208 0.220 10 0 ACAERM C[C@H]1CC(=O)[C@H](CCC(=O)[O-])CO1 76631328 572429095 /nfs/dbraw/zinc/42/90/95/572429095.db2.gz NFOJDMOTWMNCHY-NKWVEPMBSA-N -1 0 186.207 0.845 10 0 ACAERM CN1CCC[C@H](CC(=O)[O-])C(=O)C1 76630096 572429182 /nfs/dbraw/zinc/42/91/82/572429182.db2.gz RSLHKNZXFPPVJE-SSDOTTSWSA-N -1 0 185.223 0.372 10 0 ACAERM C[C@H]1CC(=O)[C@@H](CC(=O)[O-])CN1C 76630141 572429226 /nfs/dbraw/zinc/42/92/26/572429226.db2.gz YPGMJJYPKUCLJN-BQBZGAKWSA-N -1 0 185.223 0.370 10 0 ACAERM Cn1c(=S)cc(C(=O)[O-])[nH]c1=O 687827717 572429249 /nfs/dbraw/zinc/42/92/49/572429249.db2.gz VGUVUMZKAGAAFU-UHFFFAOYSA-N -1 0 186.192 0.553 10 0 ACAERM CC[C@@H]1OCCC(=O)[C@@H]1CC(=O)[O-] 76631314 572429296 /nfs/dbraw/zinc/42/92/96/572429296.db2.gz YMMMNJINZCEVEV-XPUUQOCRSA-N -1 0 186.207 0.845 10 0 ACAERM C[C@@H]1O[C@H](C)CC(=O)[C@H]1CC(=O)[O-] 76631318 572429301 /nfs/dbraw/zinc/42/93/01/572429301.db2.gz HZDRUZASKMTEPM-VQVTYTSYSA-N -1 0 186.207 0.844 10 0 ACAERM O=C([O-])[C@H]1CSCc2n[nH]nc21 76630020 572429306 /nfs/dbraw/zinc/42/93/06/572429306.db2.gz NCJCTCCKCIMERR-VKHMYHEASA-N -1 0 185.208 0.220 10 0 ACAERM CCc1cnnc(C(=O)[O-])c1 197306787 572429333 /nfs/dbraw/zinc/42/93/33/572429333.db2.gz JMJQJZADKFRQLI-UHFFFAOYSA-N -1 0 152.153 0.737 10 0 ACAERM C[C@H]1OCCC(=O)[C@@H]1CCC(=O)[O-] 76631343 572429350 /nfs/dbraw/zinc/42/93/50/572429350.db2.gz KUJRUBKOHHJMPM-RNFRBKRXSA-N -1 0 186.207 0.845 10 0 ACAERM CCCNC(=O)OC(C)(C)C(=O)[O-] 238239388 572429360 /nfs/dbraw/zinc/42/93/60/572429360.db2.gz UOFYSWXWXWFVNL-UHFFFAOYSA-N -1 0 189.211 0.986 10 0 ACAERM CN1CCCC(=O)[C@H]1CCC(=O)[O-] 76630162 572429379 /nfs/dbraw/zinc/42/93/79/572429379.db2.gz BVZHIIDYIKFWMH-SSDOTTSWSA-N -1 0 185.223 0.515 10 0 ACAERM C[C@@H]1OCCC(=O)[C@@H]1CCC(=O)[O-] 76631346 572429531 /nfs/dbraw/zinc/42/95/31/572429531.db2.gz KUJRUBKOHHJMPM-NKWVEPMBSA-N -1 0 186.207 0.845 10 0 ACAERM CN1CCC[C@@H](CC(=O)[O-])C(=O)C1 76630098 572429559 /nfs/dbraw/zinc/42/95/59/572429559.db2.gz RSLHKNZXFPPVJE-ZETCQYMHSA-N -1 0 185.223 0.372 10 0 ACAERM C[C@@H]1CC(=O)[C@H](CC(=O)[O-])CN1C 76630125 572429686 /nfs/dbraw/zinc/42/96/86/572429686.db2.gz YPGMJJYPKUCLJN-RNFRBKRXSA-N -1 0 185.223 0.370 10 0 ACAERM C[C@@H]1CC(=O)[C@H](CCC(=O)[O-])CO1 76631327 572429701 /nfs/dbraw/zinc/42/97/01/572429701.db2.gz NFOJDMOTWMNCHY-RNFRBKRXSA-N -1 0 186.207 0.845 10 0 ACAERM CCCOC[C@H](NC(C)=O)C(=O)[O-] 83831024 572429826 /nfs/dbraw/zinc/42/98/26/572429826.db2.gz ZDPCSRCRTMTUAH-ZETCQYMHSA-N -1 0 189.211 0.002 10 0 ACAERM CC1(C)C[NH+](C/C=C\C(=O)[O-])C1 308020520 572430069 /nfs/dbraw/zinc/43/00/69/572430069.db2.gz UJCGTTRWWXMCCG-ARJAWSKDSA-N -1 0 169.224 0.969 10 0 ACAERM COC(=O)CC[C@@H](O)CCC(=O)[O-] 76634044 572432671 /nfs/dbraw/zinc/43/26/71/572432671.db2.gz KWJSFDKMDFFZKF-LURJTMIESA-N -1 0 190.195 0.165 10 0 ACAERM C[C@H](C(=O)[O-])C1CCS(=O)CC1 76634597 572430309 /nfs/dbraw/zinc/43/03/09/572430309.db2.gz NDXLWNGLAMKBSW-IUWAKFPWSA-N -1 0 190.264 0.866 10 0 ACAERM CCCOC[C@@H](NC(C)=O)C(=O)[O-] 83831026 572431157 /nfs/dbraw/zinc/43/11/57/572431157.db2.gz ZDPCSRCRTMTUAH-SSDOTTSWSA-N -1 0 189.211 0.002 10 0 ACAERM O=C([O-])CC[C@H]1CCSC[C@H]1O 76634588 572430641 /nfs/dbraw/zinc/43/06/41/572430641.db2.gz NKPDZEVUTVHGJU-NKWVEPMBSA-N -1 0 190.264 0.965 10 0 ACAERM C[C@@H](C(=O)[O-])C1CCS(=O)CC1 76634599 572430645 /nfs/dbraw/zinc/43/06/45/572430645.db2.gz NDXLWNGLAMKBSW-VZZNTGOHSA-N -1 0 190.264 0.866 10 0 ACAERM Cn1c(C=O)ccc1/C=C/C(=O)[O-] 687824116 572430741 /nfs/dbraw/zinc/43/07/41/572430741.db2.gz SFLWLCSTNITSAI-SNAWJCMRSA-N -1 0 179.175 0.935 10 0 ACAERM O=C([O-])CC[C@H]1CSCC[C@H]1O 76634566 572430846 /nfs/dbraw/zinc/43/08/46/572430846.db2.gz WRDATQYZPZOXSX-NKWVEPMBSA-N -1 0 190.264 0.965 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCC[S@@](=O)C1 76634593 572430952 /nfs/dbraw/zinc/43/09/52/572430952.db2.gz YRUYTGZURQLNDI-WSFZALMZSA-N -1 0 190.264 0.866 10 0 ACAERM O=C([O-])c1cncn1-c1cncnc1 76634032 572431017 /nfs/dbraw/zinc/43/10/17/572431017.db2.gz GPIVIMBHOVWAKO-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM Cn1c(C=O)ccc1/C=C\C(=O)[O-] 687824113 572431044 /nfs/dbraw/zinc/43/10/44/572431044.db2.gz SFLWLCSTNITSAI-PLNGDYQASA-N -1 0 179.175 0.935 10 0 ACAERM CN(c1nccn1C)C(C)(C)C(=O)[O-] 61171104 572431250 /nfs/dbraw/zinc/43/12/50/572431250.db2.gz PPYZYDOTWVQABT-UHFFFAOYSA-N -1 0 197.238 0.720 10 0 ACAERM CC[N@H+](C)[C@H](CCC(=O)[O-])C(=O)[O-] 238239518 572431423 /nfs/dbraw/zinc/43/14/23/572431423.db2.gz RTJZKUDFMSLYMP-ZCFIWIBFSA-N -1 0 189.211 0.256 10 0 ACAERM O=C([O-])CC[C@H]1CSCC[C@@H]1O 76634570 572431574 /nfs/dbraw/zinc/43/15/74/572431574.db2.gz WRDATQYZPZOXSX-BQBZGAKWSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])CC[C@@H]1CSCC[C@H]1O 76634568 572431910 /nfs/dbraw/zinc/43/19/10/572431910.db2.gz WRDATQYZPZOXSX-RNFRBKRXSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])CC1(CSCCO)CC1 83827770 572432077 /nfs/dbraw/zinc/43/20/77/572432077.db2.gz HXLMRBVYXIMXMO-UHFFFAOYSA-N -1 0 190.264 0.967 10 0 ACAERM O=C([O-])CC[C@@H]1CCSC[C@@H]1O 76634582 572432748 /nfs/dbraw/zinc/43/27/48/572432748.db2.gz NKPDZEVUTVHGJU-RQJHMYQMSA-N -1 0 190.264 0.965 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H](C)[C@H]([NH3+])C(=O)[O-] 308022577 572432259 /nfs/dbraw/zinc/43/22/59/572432259.db2.gz KNKWDLQQFZPSJH-SRQIZXRXSA-N -1 0 189.211 0.145 10 0 ACAERM COC(=O)CC[C@H](O)CCC(=O)[O-] 76634042 572432764 /nfs/dbraw/zinc/43/27/64/572432764.db2.gz KWJSFDKMDFFZKF-ZCFIWIBFSA-N -1 0 190.195 0.165 10 0 ACAERM O=C([O-])CC[C@@H]1CCSC[C@H]1O 76634584 572432445 /nfs/dbraw/zinc/43/24/45/572432445.db2.gz NKPDZEVUTVHGJU-RNFRBKRXSA-N -1 0 190.264 0.965 10 0 ACAERM C[C@@H]1SC[C@@H](CCC(=O)[O-])[C@H]1O 76634558 572432463 /nfs/dbraw/zinc/43/24/63/572432463.db2.gz AYJHQVGLJDXPNO-BBVRLYRLSA-N -1 0 190.264 0.964 10 0 ACAERM O=C([O-])CC[C@H]1CCSC[C@@H]1O 76634586 572432583 /nfs/dbraw/zinc/43/25/83/572432583.db2.gz NKPDZEVUTVHGJU-BQBZGAKWSA-N -1 0 190.264 0.965 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H](C)[C@H]([NH3+])C(=O)[O-] 308022578 572432632 /nfs/dbraw/zinc/43/26/32/572432632.db2.gz KNKWDLQQFZPSJH-ZLUOBGJFSA-N -1 0 189.211 0.145 10 0 ACAERM CN(c1ncccn1)C(C)(C)C(=O)[O-] 61171342 572432648 /nfs/dbraw/zinc/43/26/48/572432648.db2.gz RXCCZNZGCGQTGT-UHFFFAOYSA-N -1 0 195.222 0.776 10 0 ACAERM CN(c1cccnn1)C(C)(C)C(=O)[O-] 61171134 572432848 /nfs/dbraw/zinc/43/28/48/572432848.db2.gz GNWJKYWDXMDOMP-UHFFFAOYSA-N -1 0 195.222 0.776 10 0 ACAERM C[C@@H]1SC[C@@H](CCC(=O)[O-])[C@@H]1O 76634564 572433023 /nfs/dbraw/zinc/43/30/23/572433023.db2.gz AYJHQVGLJDXPNO-SHYZEUOFSA-N -1 0 190.264 0.964 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCC[S@@](=O)C1 76634590 572433108 /nfs/dbraw/zinc/43/31/08/572433108.db2.gz YRUYTGZURQLNDI-KJNMHVQDSA-N -1 0 190.264 0.866 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CC[S@@](=O)C1 76634601 572433183 /nfs/dbraw/zinc/43/31/83/572433183.db2.gz YORFFYRASJESGI-LTMDPNIMSA-N -1 0 190.264 0.866 10 0 ACAERM O=C([O-])c1cn(CCO)c(Cl)n1 76634817 572433375 /nfs/dbraw/zinc/43/33/75/572433375.db2.gz VKDDKNSPPOOYRB-UHFFFAOYSA-N -1 0 190.586 0.227 10 0 ACAERM O=C([O-])c1c[nH]c(=O)c2nccnc12 76634824 572433387 /nfs/dbraw/zinc/43/33/87/572433387.db2.gz MBKGXSXKHYOARK-UHFFFAOYSA-N -1 0 191.146 0.016 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CC[S@@](=O)C1 76634605 572433419 /nfs/dbraw/zinc/43/34/19/572433419.db2.gz YORFFYRASJESGI-WSFZALMZSA-N -1 0 190.264 0.866 10 0 ACAERM O=C([O-])c1cnc(Cl)n1CCO 76634814 572433431 /nfs/dbraw/zinc/43/34/31/572433431.db2.gz QQUXPFKCGOCZQM-UHFFFAOYSA-N -1 0 190.586 0.227 10 0 ACAERM O=CN[C@H](CC1CCC1)C(=O)[O-] 83839149 572433596 /nfs/dbraw/zinc/43/35/96/572433596.db2.gz BSBRDTLFBQGISD-SSDOTTSWSA-N -1 0 171.196 0.376 10 0 ACAERM COC(=O)[C@](C)(OC)[C@@H](C)C(=O)[O-] 238799722 572434152 /nfs/dbraw/zinc/43/41/52/572434152.db2.gz BYHDUHXEURZGIG-YLWLKBPMSA-N -1 0 190.195 0.285 10 0 ACAERM O=C([O-])CS(=O)(=O)CC1CCC1 83839077 572434223 /nfs/dbraw/zinc/43/42/23/572434223.db2.gz CDSUTYNLZDVXTI-UHFFFAOYSA-N -1 0 192.236 0.286 10 0 ACAERM Cc1cc(-n2cncc2C(=O)[O-])[nH]n1 76635295 572434374 /nfs/dbraw/zinc/43/43/74/572434374.db2.gz ZGLPSJKMHPYLNN-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM Cn1ccc(-c2n[nH]nc2C(=O)[O-])c1 76635300 572434410 /nfs/dbraw/zinc/43/44/10/572434410.db2.gz WQAYLDQEHAVMQJ-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM O=C([O-])Cc1cc(=O)nc2[nH]ccn12 76635626 572434459 /nfs/dbraw/zinc/43/44/59/572434459.db2.gz CARLFRAWLQKHDH-UHFFFAOYSA-N -1 0 193.162 0.062 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@@H]1c1cccnc1 76635664 572434464 /nfs/dbraw/zinc/43/44/64/572434464.db2.gz HYUQVSRLABWWSL-CIUDSAMLSA-N -1 0 193.202 0.895 10 0 ACAERM C/C(=C\CC(=O)[O-])CC(=O)N(C)C 308025487 572434650 /nfs/dbraw/zinc/43/46/50/572434650.db2.gz WSDWOTPYLFQDNF-QPJJXVBHSA-N -1 0 185.223 0.886 10 0 ACAERM Cc1nn(C)c2ccn(CC(=O)[O-])c12 76635668 572434741 /nfs/dbraw/zinc/43/47/41/572434741.db2.gz AIVFHPGZOWKWBE-UHFFFAOYSA-N -1 0 193.206 0.768 10 0 ACAERM COC(=O)c1cnc2occc2c1O 76635609 572434932 /nfs/dbraw/zinc/43/49/32/572434932.db2.gz QZBNLUPZUHQRCD-UHFFFAOYSA-N -1 0 193.158 0.908 10 0 ACAERM C/C=C\C=C/C(=O)N[C@@H](C)C(=O)[O-] 88342036 572434948 /nfs/dbraw/zinc/43/49/48/572434948.db2.gz MIPGPGMDSFXXIF-GYKOWJNVSA-N -1 0 183.207 0.708 10 0 ACAERM O=CN[C@@H](CC1CCC1)C(=O)[O-] 83839147 572435106 /nfs/dbraw/zinc/43/51/06/572435106.db2.gz BSBRDTLFBQGISD-ZETCQYMHSA-N -1 0 171.196 0.376 10 0 ACAERM C/C=C\C=C\C(=O)N[C@@H](C)C(=O)[O-] 88342038 572435137 /nfs/dbraw/zinc/43/51/37/572435137.db2.gz MIPGPGMDSFXXIF-SYOUXRMSSA-N -1 0 183.207 0.708 10 0 ACAERM Cc1cc(=O)n2c(c1C(=O)[O-])CCC2 76635638 572435205 /nfs/dbraw/zinc/43/52/05/572435205.db2.gz GZIALJVTUMZLLT-UHFFFAOYSA-N -1 0 193.202 0.801 10 0 ACAERM CO[N-]C(=O)C(F)(F)C(F)(F)F 234731649 572435303 /nfs/dbraw/zinc/43/53/03/572435303.db2.gz FQBLSJKSCJHPPG-UHFFFAOYSA-N -1 0 193.071 0.862 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@@H]1c1ccccn1 76635654 572435350 /nfs/dbraw/zinc/43/53/50/572435350.db2.gz IMQXJOUGHQAQDV-CIUDSAMLSA-N -1 0 193.202 0.895 10 0 ACAERM Cc1coc(-n2cnc(C(=O)[O-])c2)n1 76635615 572435527 /nfs/dbraw/zinc/43/55/27/572435527.db2.gz DAXVPYODEZOICT-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM Cc1c(C(=O)[O-])ncn1-c1cc[nH]n1 76635298 572435840 /nfs/dbraw/zinc/43/58/40/572435840.db2.gz BSRHQTKKRVZCEC-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM Cc1nc2[nH]ccn2c(=O)c1C(=O)[O-] 76635613 572435899 /nfs/dbraw/zinc/43/58/99/572435899.db2.gz OODAYLVOFAVJKS-UHFFFAOYSA-N -1 0 193.162 0.029 10 0 ACAERM CCOc1ocnc1C(=O)[O-] 687827980 572435994 /nfs/dbraw/zinc/43/59/94/572435994.db2.gz STKZYCZIBZGCFX-UHFFFAOYSA-N -1 0 157.125 0.772 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@H]1c1cccnc1 76635658 572436052 /nfs/dbraw/zinc/43/60/52/572436052.db2.gz HYUQVSRLABWWSL-VGMNWLOBSA-N -1 0 193.202 0.895 10 0 ACAERM Cc1cn2c(=O)ccc(C(=O)[O-])c2[nH]1 76635280 572436150 /nfs/dbraw/zinc/43/61/50/572436150.db2.gz ZTLNPAPVHJOTGN-UHFFFAOYSA-N -1 0 192.174 0.634 10 0 ACAERM CONC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C1 234733218 572436233 /nfs/dbraw/zinc/43/62/33/572436233.db2.gz FFTQAHDDGWRKFM-PHDIDXHHSA-N -1 0 187.195 0.165 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@H]1c1ccccn1 76635650 572436239 /nfs/dbraw/zinc/43/62/39/572436239.db2.gz IMQXJOUGHQAQDV-VGMNWLOBSA-N -1 0 193.202 0.895 10 0 ACAERM Cc1nc2cc[n-]n2c(=O)c1C(=O)[O-] 76635610 572436247 /nfs/dbraw/zinc/43/62/47/572436247.db2.gz VNMZWHJTRXELKI-UHFFFAOYSA-N -1 0 193.162 0.029 10 0 ACAERM CCCOCC[C@@H]1NC(=O)NC1=O 238240399 572436593 /nfs/dbraw/zinc/43/65/93/572436593.db2.gz AYENTZNZVDSRNJ-LURJTMIESA-N -1 0 186.211 0.011 10 0 ACAERM COC(=O)[C@](C)(OC)[C@H](C)C(=O)[O-] 238799724 572436666 /nfs/dbraw/zinc/43/66/66/572436666.db2.gz BYHDUHXEURZGIG-SVGQVSJJSA-N -1 0 190.195 0.285 10 0 ACAERM O=C([O-])Cn1nnc2c1CCCS2 74236101 572436720 /nfs/dbraw/zinc/43/67/20/572436720.db2.gz ZQXPVVADDKKJTG-UHFFFAOYSA-N -1 0 199.235 0.401 10 0 ACAERM CCCOCC[C@@](C)(O)C(=O)[O-] 238240435 572436773 /nfs/dbraw/zinc/43/67/73/572436773.db2.gz UQQVNCBPHCOULY-MRVPVSSYSA-N -1 0 176.212 0.639 10 0 ACAERM CCC[C@@H]([NH3+])c1[n-][nH]c(=O)c1C(=O)[O-] 74236414 572436932 /nfs/dbraw/zinc/43/69/32/572436932.db2.gz QMLRHDCDHVCNNQ-SCSAIBSYSA-N -1 0 199.210 0.613 10 0 ACAERM C[C@@H]1CCC(=O)[C@H](N(C)CC(=O)[O-])C1 74236058 572437049 /nfs/dbraw/zinc/43/70/49/572437049.db2.gz PNLHEDPWNQGQMJ-HTQZYQBOSA-N -1 0 199.250 0.761 10 0 ACAERM Cc1c(C(=O)[O-])ncn1-c1ncco1 76635621 572437084 /nfs/dbraw/zinc/43/70/84/572437084.db2.gz RQWHULSJGHZGOM-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM Cn1ncc2c1ccn2CCC(=O)[O-] 76635666 572437164 /nfs/dbraw/zinc/43/71/64/572437164.db2.gz MHEFYOLZQSYMGH-UHFFFAOYSA-N -1 0 193.206 0.850 10 0 ACAERM Nc1cccc2c1ON=C(C(=O)[O-])C2 76635282 572437190 /nfs/dbraw/zinc/43/71/90/572437190.db2.gz SNYLJHCNYBBUMU-UHFFFAOYSA-N -1 0 192.174 0.644 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@H]1c1ccncc1 76635642 572437233 /nfs/dbraw/zinc/43/72/33/572437233.db2.gz RJAYKFFJICLAIE-VGMNWLOBSA-N -1 0 193.202 0.895 10 0 ACAERM CCCCC[C@H](O)[C@H](O)CC(=O)[O-] 238239185 572437433 /nfs/dbraw/zinc/43/74/33/572437433.db2.gz UTYQPAPWKIDCJZ-JGVFFNPUSA-N -1 0 190.239 0.763 10 0 ACAERM CC[N@H+](C)[C@@H](CCC(=O)[O-])C(=O)[O-] 238239069 572437532 /nfs/dbraw/zinc/43/75/32/572437532.db2.gz RTJZKUDFMSLYMP-LURJTMIESA-N -1 0 189.211 0.256 10 0 ACAERM O=C([O-])Cn1nnc2c1CSCC2 74236102 572437602 /nfs/dbraw/zinc/43/76/02/572437602.db2.gz ALPOHWHODYLIKU-UHFFFAOYSA-N -1 0 199.235 0.152 10 0 ACAERM COC[C@@H](CC(=O)[O-])c1nnc(C)[nH]1 74236408 572437708 /nfs/dbraw/zinc/43/77/08/572437708.db2.gz YFEZIGMRDUFAQQ-ZCFIWIBFSA-N -1 0 199.210 0.318 10 0 ACAERM CC(C)[C@H]([NH3+])c1[n-][nH]c(=O)c1C(=O)[O-] 74236410 572437848 /nfs/dbraw/zinc/43/78/48/572437848.db2.gz PKYCEFYBWDPXKS-YFKPBYRVSA-N -1 0 199.210 0.057 10 0 ACAERM Cc1cc(C2(C(=O)[O-])COC2)sn1 74236123 572437893 /nfs/dbraw/zinc/43/78/93/572437893.db2.gz REQFETIPYVNGKT-UHFFFAOYSA-N -1 0 199.231 0.804 10 0 ACAERM C[C@@H]1CCC(=O)[C@@H](N(C)CC(=O)[O-])C1 74236062 572438260 /nfs/dbraw/zinc/43/82/60/572438260.db2.gz PNLHEDPWNQGQMJ-SFYZADRCSA-N -1 0 199.250 0.761 10 0 ACAERM COC(=O)/C=C(/C)CCC(=O)[O-] 238801693 572438347 /nfs/dbraw/zinc/43/83/47/572438347.db2.gz RAINULREJUIOIW-WAYWQWQTSA-N -1 0 172.180 0.971 10 0 ACAERM Cc1nc2ccon2c(=O)c1C(=O)[O-] 76635974 572440566 /nfs/dbraw/zinc/44/05/66/572440566.db2.gz SSDWQVYOFCTRIP-UHFFFAOYSA-N -1 0 194.146 0.294 10 0 ACAERM O=C([O-])Cn1nnc2c1CCSC2 74236098 572438694 /nfs/dbraw/zinc/43/86/94/572438694.db2.gz CISOWDQIIIKWFI-UHFFFAOYSA-N -1 0 199.235 0.152 10 0 ACAERM CCC[C@H]([NH3+])c1[n-][nH]c(=O)c1C(=O)[O-] 74236412 572438778 /nfs/dbraw/zinc/43/87/78/572438778.db2.gz QMLRHDCDHVCNNQ-BYPYZUCNSA-N -1 0 199.210 0.613 10 0 ACAERM CN(CC(=O)[O-])[C@H]1CCCCCC1=O 74236057 572438859 /nfs/dbraw/zinc/43/88/59/572438859.db2.gz AAWRNPAZWBVXFN-QMMMGPOBSA-N -1 0 199.250 0.905 10 0 ACAERM Cc1cn2c(n1)[C@@H](C(=O)[O-])CCC2=O 76635992 572438875 /nfs/dbraw/zinc/43/88/75/572438875.db2.gz QVJZJOYHHSSJDS-LURJTMIESA-N -1 0 194.190 0.794 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N(CCC2CC2)C1 83893221 572439141 /nfs/dbraw/zinc/43/91/41/572439141.db2.gz SXEHZXJLJBXLDT-QMMMGPOBSA-N -1 0 197.234 0.720 10 0 ACAERM COC(=O)/C=C/C/C=C/C(=O)[O-] 238801904 572439290 /nfs/dbraw/zinc/43/92/90/572439290.db2.gz OXCQFVYVBINZDZ-GGWOSOGESA-N -1 0 170.164 0.747 10 0 ACAERM COC(=O)c1[nH]c(C)cc1CC(=O)[O-] 238802162 572439319 /nfs/dbraw/zinc/43/93/19/572439319.db2.gz OKMQJXBOJYOSOP-UHFFFAOYSA-N -1 0 197.190 0.737 10 0 ACAERM Cc1sc(=O)[nH]c1C1(C(=O)[O-])CC1 74236125 572439471 /nfs/dbraw/zinc/43/94/71/572439471.db2.gz LKHZGPSGJZKZBZ-UHFFFAOYSA-N -1 0 199.231 0.861 10 0 ACAERM CONC/C=C(/C)C(=O)[O-] 234736857 572439476 /nfs/dbraw/zinc/43/94/76/572439476.db2.gz BNYKWBJWFMYUOQ-HYXAFXHYSA-N -1 0 145.158 0.168 10 0 ACAERM C[C@H]1CCC(=O)[C@@H](N(C)CC(=O)[O-])C1 74236066 572439575 /nfs/dbraw/zinc/43/95/75/572439575.db2.gz PNLHEDPWNQGQMJ-YUMQZZPRSA-N -1 0 199.250 0.761 10 0 ACAERM CN(CC(=O)[O-])[C@@H]1CCCCCC1=O 74236055 572439589 /nfs/dbraw/zinc/43/95/89/572439589.db2.gz AAWRNPAZWBVXFN-MRVPVSSYSA-N -1 0 199.250 0.905 10 0 ACAERM O=C([O-])C[C@@H]1NC(=O)CC12CCCC2 76637196 572441222 /nfs/dbraw/zinc/44/12/22/572441222.db2.gz QKYOGDZBHQSRER-ZETCQYMHSA-N -1 0 197.234 0.910 10 0 ACAERM CC(=O)C1(N(C)CC(=O)[O-])CCCC1 74236053 572439605 /nfs/dbraw/zinc/43/96/05/572439605.db2.gz XKNGGOLXBWULDL-UHFFFAOYSA-N -1 0 199.250 0.905 10 0 ACAERM C[NH2+][C@H](CO)c1cccc(C(=O)[O-])n1 238801694 572439920 /nfs/dbraw/zinc/43/99/20/572439920.db2.gz LSYTXOKJZVAATO-MRVPVSSYSA-N -1 0 196.206 0.033 10 0 ACAERM C[C@H]1CCC(=O)[C@H](N(C)CC(=O)[O-])C1 74236061 572440051 /nfs/dbraw/zinc/44/00/51/572440051.db2.gz PNLHEDPWNQGQMJ-JGVFFNPUSA-N -1 0 199.250 0.761 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N(CCC2CC2)C1 83893220 572440103 /nfs/dbraw/zinc/44/01/03/572440103.db2.gz SXEHZXJLJBXLDT-MRVPVSSYSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])C1(c2csc(=O)[nH]2)CCC1 74236131 572440162 /nfs/dbraw/zinc/44/01/62/572440162.db2.gz KRQUHOMJLNSKAB-UHFFFAOYSA-N -1 0 199.231 0.943 10 0 ACAERM O=C([O-])/C=C/C(=O)NCCC1CC1 83893775 572440182 /nfs/dbraw/zinc/44/01/82/572440182.db2.gz DZRZKMMCTAMEDN-ONEGZZNKSA-N -1 0 183.207 0.544 10 0 ACAERM O=C([O-])C1(c2cccc(O)c2)COC1 76635983 572441180 /nfs/dbraw/zinc/44/11/80/572441180.db2.gz XPLXGCIHXOWHFW-UHFFFAOYSA-N -1 0 194.186 0.745 10 0 ACAERM COc1cc2nonc2c(C(=O)[O-])n1 76636292 572440554 /nfs/dbraw/zinc/44/05/54/572440554.db2.gz PTORQFCLJDAULG-UHFFFAOYSA-N -1 0 195.134 0.325 10 0 ACAERM CCOC(=O)Cn1nc(C)c([O-])c1C 83893200 572440645 /nfs/dbraw/zinc/44/06/45/572440645.db2.gz DYUVTQRNNFOBRJ-UHFFFAOYSA-N -1 0 198.222 0.769 10 0 ACAERM Cc1nn(C)c(C)c1OCCC(=O)[O-] 83892939 572440885 /nfs/dbraw/zinc/44/08/85/572440885.db2.gz UAQUMNWOVOWJNM-UHFFFAOYSA-N -1 0 198.222 0.890 10 0 ACAERM Cc1snc2c1[C@@H](C(=O)[O-])CNC2 74238048 572440890 /nfs/dbraw/zinc/44/08/90/572440890.db2.gz AXUVVOYNBCMJBV-YFKPBYRVSA-N -1 0 198.247 0.723 10 0 ACAERM CONC/C(C)=C/C(=O)[O-] 234737499 572441026 /nfs/dbraw/zinc/44/10/26/572441026.db2.gz VWTWAJJJEYHXSB-HWKANZROSA-N -1 0 145.158 0.168 10 0 ACAERM Cc1cn2c(n1)[C@H](C(=O)[O-])CCC2=O 76635991 572441510 /nfs/dbraw/zinc/44/15/10/572441510.db2.gz QVJZJOYHHSSJDS-ZCFIWIBFSA-N -1 0 194.190 0.794 10 0 ACAERM O=C([O-])C[C@H]1NC(=O)CC12CCCC2 76637193 572441568 /nfs/dbraw/zinc/44/15/68/572441568.db2.gz QKYOGDZBHQSRER-SSDOTTSWSA-N -1 0 197.234 0.910 10 0 ACAERM CC(C)c1c(N)c(C(=O)[O-])nn1C 31886928 572441620 /nfs/dbraw/zinc/44/16/20/572441620.db2.gz QFMHRZFWHHUYOP-UHFFFAOYSA-N -1 0 183.211 0.824 10 0 ACAERM CN1Cc2scnc2[C@H](C(=O)[O-])C1 74238070 572441740 /nfs/dbraw/zinc/44/17/40/572441740.db2.gz ZBQITXHHWIXZSK-RXMQYKEDSA-N -1 0 198.247 0.757 10 0 ACAERM CN1Cc2scnc2[C@@H](C(=O)[O-])C1 74238072 572441992 /nfs/dbraw/zinc/44/19/92/572441992.db2.gz ZBQITXHHWIXZSK-YFKPBYRVSA-N -1 0 198.247 0.757 10 0 ACAERM CN1CCc2scnc2[C@H]1C(=O)[O-] 74238076 572442646 /nfs/dbraw/zinc/44/26/46/572442646.db2.gz RCZIUCCZIYNXLI-ZETCQYMHSA-N -1 0 198.247 0.757 10 0 ACAERM Cc1snc2c1[C@H](C(=O)[O-])CNC2 74238050 572442775 /nfs/dbraw/zinc/44/27/75/572442775.db2.gz AXUVVOYNBCMJBV-RXMQYKEDSA-N -1 0 198.247 0.723 10 0 ACAERM Cn1cnc2c1CSC[C@@H]2C(=O)[O-] 76637517 572442915 /nfs/dbraw/zinc/44/29/15/572442915.db2.gz KSVWNDZBSRHEOQ-YFKPBYRVSA-N -1 0 198.247 0.835 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)CCCSC1 61590987 572443448 /nfs/dbraw/zinc/44/34/48/572443448.db2.gz JFOQODPFEDKBHN-SVRRBLITSA-N -1 0 190.264 0.965 10 0 ACAERM COc1ncc(C(=O)[O-])c(OC)c1N 76637475 572443963 /nfs/dbraw/zinc/44/39/63/572443963.db2.gz QMTUOLTXOSRIQS-UHFFFAOYSA-N -1 0 198.178 0.379 10 0 ACAERM Cn1cnc2c1CSC[C@H]2C(=O)[O-] 76637520 572444313 /nfs/dbraw/zinc/44/43/13/572444313.db2.gz KSVWNDZBSRHEOQ-RXMQYKEDSA-N -1 0 198.247 0.835 10 0 ACAERM COC[C@H](CC(=O)[O-])c1cnn(C)c1 74238463 572444391 /nfs/dbraw/zinc/44/43/91/572444391.db2.gz BUCPPGKERXBFNY-ZETCQYMHSA-N -1 0 198.222 0.625 10 0 ACAERM O=C([O-])[C@@H](O)c1cnn2ccsc12 74238522 572444590 /nfs/dbraw/zinc/44/45/90/572444590.db2.gz ZRNZJWCXOGELAT-YFKPBYRVSA-N -1 0 198.203 0.514 10 0 ACAERM O=C([O-])[C@H](O)c1ncc2sccn12 74238530 572444623 /nfs/dbraw/zinc/44/46/23/572444623.db2.gz DDFFCICYKDQZNK-RXMQYKEDSA-N -1 0 198.203 0.514 10 0 ACAERM Cn1ccc(CC[C@@](C)(O)C(=O)[O-])n1 74238485 572444656 /nfs/dbraw/zinc/44/46/56/572444656.db2.gz CAUMDBMMFLBCEQ-SECBINFHSA-N -1 0 198.222 0.188 10 0 ACAERM COC[C@H](CC(=O)[O-])c1c[nH]nc1C 74238467 572444897 /nfs/dbraw/zinc/44/48/97/572444897.db2.gz FMPPXSPGGYHAQC-ZETCQYMHSA-N -1 0 198.222 0.923 10 0 ACAERM Cc1[nH]c(=O)[nH]c1[C@@H](C)[C@@H](C)C(=O)[O-] 74238448 572444997 /nfs/dbraw/zinc/44/49/97/572444997.db2.gz WVEUUJUAWCYTJA-CRCLSJGQSA-N -1 0 198.222 0.836 10 0 ACAERM O=C([O-])c1nonc1C1CCOCC1 74238584 572445063 /nfs/dbraw/zinc/44/50/63/572445063.db2.gz ALKBLRYFTDRGJN-UHFFFAOYSA-N -1 0 198.178 0.662 10 0 ACAERM Cn1ccc(CC[C@](C)(O)C(=O)[O-])n1 74238487 572445086 /nfs/dbraw/zinc/44/50/86/572445086.db2.gz CAUMDBMMFLBCEQ-VIFPVBQESA-N -1 0 198.222 0.188 10 0 ACAERM CC[C@H]1COc2c(noc2C(=O)[O-])N1 74238595 572445182 /nfs/dbraw/zinc/44/51/82/572445182.db2.gz GZYZLPNRUALPSB-BYPYZUCNSA-N -1 0 198.178 0.956 10 0 ACAERM COCCOCC1(CC(=O)[O-])CC1 83855004 572445306 /nfs/dbraw/zinc/44/53/06/572445306.db2.gz XGRNXMUFSOSSOY-UHFFFAOYSA-N -1 0 188.223 0.904 10 0 ACAERM Cc1nn[nH]c1[C@H](C)N(C)CC(=O)[O-] 74238244 572445342 /nfs/dbraw/zinc/44/53/42/572445342.db2.gz MPDOFVWHNNTSLL-LURJTMIESA-N -1 0 198.226 0.191 10 0 ACAERM O=C([O-])c1nonc1[C@@H]1CCCOC1 74238587 572445390 /nfs/dbraw/zinc/44/53/90/572445390.db2.gz RXGULZLPNMTLJI-RXMQYKEDSA-N -1 0 198.178 0.662 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])n1ccn(C)c1=O 74238430 572445422 /nfs/dbraw/zinc/44/54/22/572445422.db2.gz QHCMDDBGEUJJEP-ZETCQYMHSA-N -1 0 198.222 0.469 10 0 ACAERM Cc1c([C@@H](O)CCC(=O)[O-])cnn1C 74238459 572445431 /nfs/dbraw/zinc/44/54/31/572445431.db2.gz CQNFHPKAVRORDI-QMMMGPOBSA-N -1 0 198.222 0.627 10 0 ACAERM O=C([O-])[C@@H](O)c1cnc2sccn12 74238519 572445530 /nfs/dbraw/zinc/44/55/30/572445530.db2.gz SZLNSQPLUZTJDO-YFKPBYRVSA-N -1 0 198.203 0.514 10 0 ACAERM O=C([O-])[C@H](O)c1cn2ccsc2n1 74238527 572445599 /nfs/dbraw/zinc/44/55/99/572445599.db2.gz YKNFOTGTDMQXMH-RXMQYKEDSA-N -1 0 198.203 0.514 10 0 ACAERM O=C([O-])c1noc2c1C(=O)CSC2 76637726 572445685 /nfs/dbraw/zinc/44/56/85/572445685.db2.gz BIUIHTPOQKIMBK-UHFFFAOYSA-N -1 0 199.187 0.802 10 0 ACAERM CC(C)n1ccn([C@@H](C)C(=O)[O-])c1=O 74238432 572445784 /nfs/dbraw/zinc/44/57/84/572445784.db2.gz XCURBXSWPAWFBO-ZETCQYMHSA-N -1 0 198.222 0.876 10 0 ACAERM O=C([O-])CC1(Cn2cncn2)CC1 83854856 572445908 /nfs/dbraw/zinc/44/59/08/572445908.db2.gz SEPMQIQDADJJIW-UHFFFAOYSA-N -1 0 181.195 0.533 10 0 ACAERM O=C([O-])CC1(COCCCO)CC1 83855023 572446008 /nfs/dbraw/zinc/44/60/08/572446008.db2.gz ZDCQOCLJFGYHGD-UHFFFAOYSA-N -1 0 188.223 0.640 10 0 ACAERM Cc1[nH]c(=O)[nH]c1[C@@H](C)[C@H](C)C(=O)[O-] 74238451 572446068 /nfs/dbraw/zinc/44/60/68/572446068.db2.gz WVEUUJUAWCYTJA-WHFBIAKZSA-N -1 0 198.222 0.836 10 0 ACAERM CC(C)(C)c1cn(CC(=O)[O-])c(=O)[nH]1 74238478 572446121 /nfs/dbraw/zinc/44/61/21/572446121.db2.gz MNUWEOLKZWTHKF-UHFFFAOYSA-N -1 0 198.222 0.559 10 0 ACAERM O=C([O-])COc1nonc1C1CCC1 74238600 572446261 /nfs/dbraw/zinc/44/62/61/572446261.db2.gz UNFYQAPDIMEMLN-UHFFFAOYSA-N -1 0 198.178 0.801 10 0 ACAERM Nc1sc2c(c1C(=O)[O-])CNC2=O 74238513 572446371 /nfs/dbraw/zinc/44/63/71/572446371.db2.gz HHYKSEHKWNUYAT-UHFFFAOYSA-N -1 0 198.203 0.272 10 0 ACAERM O=C([O-])c1nonc1-c1ncns1 74238625 572446408 /nfs/dbraw/zinc/44/64/08/572446408.db2.gz NUCPUTJKXVXSDA-UHFFFAOYSA-N -1 0 198.163 0.286 10 0 ACAERM C[C@@H]1CC(=O)[C@@H](CCC(=O)[O-])CN1C 76637815 572448620 /nfs/dbraw/zinc/44/86/20/572448620.db2.gz NJZJXJUHJLNLQW-SFYZADRCSA-N -1 0 199.250 0.761 10 0 ACAERM Cc1noc(C)c1[C@@H](C(=O)[O-])N(C)C 74238361 572446460 /nfs/dbraw/zinc/44/64/60/572446460.db2.gz LEDBYTPJTOUVSI-QMMMGPOBSA-N -1 0 198.222 0.979 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@H]1c1cncs1 76637781 572446594 /nfs/dbraw/zinc/44/65/94/572446594.db2.gz KYQXTODURJMAFC-VQVTYTSYSA-N -1 0 199.231 0.956 10 0 ACAERM NC(=O)c1cccc(/C=C\C(=O)[O-])c1 88435143 572446718 /nfs/dbraw/zinc/44/67/18/572446718.db2.gz KTWYONPLEQMLCM-PLNGDYQASA-N -1 0 191.186 0.883 10 0 ACAERM Cc1cc(CC[C@@](C)(O)C(=O)[O-])[nH]n1 74238490 572446752 /nfs/dbraw/zinc/44/67/52/572446752.db2.gz QJEXPRHHQAYAIM-SECBINFHSA-N -1 0 198.222 0.486 10 0 ACAERM O=C([O-])c1nonc1[C@H]1CCCOC1 74238586 572446767 /nfs/dbraw/zinc/44/67/67/572446767.db2.gz RXGULZLPNMTLJI-YFKPBYRVSA-N -1 0 198.178 0.662 10 0 ACAERM Cc1[nH]c(=O)[nH]c1[C@H](C)[C@H](C)C(=O)[O-] 74238453 572446812 /nfs/dbraw/zinc/44/68/12/572446812.db2.gz WVEUUJUAWCYTJA-UHNVWZDZSA-N -1 0 198.222 0.836 10 0 ACAERM Cc1[nH]c(=O)[nH]c1[C@H](C)[C@@H](C)C(=O)[O-] 74238449 572446815 /nfs/dbraw/zinc/44/68/15/572446815.db2.gz WVEUUJUAWCYTJA-RFZPGFLSSA-N -1 0 198.222 0.836 10 0 ACAERM O=C([O-])c1[nH]c(=S)nc2c1OCC2 74238517 572446824 /nfs/dbraw/zinc/44/68/24/572446824.db2.gz IGKISZFMTGJUTQ-UHFFFAOYSA-N -1 0 198.203 0.772 10 0 ACAERM Cc1cn([C@H](C(=O)[O-])C(C)C)c(=O)[nH]1 74238480 572446830 /nfs/dbraw/zinc/44/68/30/572446830.db2.gz MAIALYZWWOOPEU-ZETCQYMHSA-N -1 0 198.222 0.767 10 0 ACAERM C[C@H]1CC(=O)[C@H](CCC(=O)[O-])CN1C 76637813 572446905 /nfs/dbraw/zinc/44/69/05/572446905.db2.gz NJZJXJUHJLNLQW-JGVFFNPUSA-N -1 0 199.250 0.761 10 0 ACAERM Cc1cc(CC[C@](C)(O)C(=O)[O-])[nH]n1 74238488 572446994 /nfs/dbraw/zinc/44/69/94/572446994.db2.gz QJEXPRHHQAYAIM-VIFPVBQESA-N -1 0 198.222 0.486 10 0 ACAERM O=C([O-])[C@H](O)c1cnc2sccn12 74238520 572447015 /nfs/dbraw/zinc/44/70/15/572447015.db2.gz SZLNSQPLUZTJDO-RXMQYKEDSA-N -1 0 198.203 0.514 10 0 ACAERM O=C([O-])[C@@H](O)c1ncc2sccn12 74238528 572447021 /nfs/dbraw/zinc/44/70/21/572447021.db2.gz DDFFCICYKDQZNK-YFKPBYRVSA-N -1 0 198.203 0.514 10 0 ACAERM Cc1c([C@H](O)CCC(=O)[O-])cnn1C 74238457 572447026 /nfs/dbraw/zinc/44/70/26/572447026.db2.gz CQNFHPKAVRORDI-MRVPVSSYSA-N -1 0 198.222 0.627 10 0 ACAERM COC[C@@H](CC(=O)[O-])c1c[nH]nc1C 74238469 572447189 /nfs/dbraw/zinc/44/71/89/572447189.db2.gz FMPPXSPGGYHAQC-SSDOTTSWSA-N -1 0 198.222 0.923 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])Cc2snnc21 74238512 572447430 /nfs/dbraw/zinc/44/74/30/572447430.db2.gz YDQROABTSFQOFG-GSVOUGTGSA-N -1 0 198.203 0.368 10 0 ACAERM O=C([O-])c1nonc1-c1ncsn1 74238623 572447484 /nfs/dbraw/zinc/44/74/84/572447484.db2.gz USIAQNNAHIIMTG-UHFFFAOYSA-N -1 0 198.163 0.286 10 0 ACAERM O=C1C[C@H](C(=O)[O-])Cc2snnc21 74238510 572447744 /nfs/dbraw/zinc/44/77/44/572447744.db2.gz YDQROABTSFQOFG-VKHMYHEASA-N -1 0 198.203 0.368 10 0 ACAERM Cc1nn[nH]c1[C@@H](C)N(C)CC(=O)[O-] 74238241 572447688 /nfs/dbraw/zinc/44/76/88/572447688.db2.gz MPDOFVWHNNTSLL-ZCFIWIBFSA-N -1 0 198.226 0.191 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@@H]1c1cncs1 76637785 572447909 /nfs/dbraw/zinc/44/79/09/572447909.db2.gz KYQXTODURJMAFC-ACZMJKKPSA-N -1 0 199.231 0.956 10 0 ACAERM COC[C@@H](CC(=O)[O-])c1cnn(C)c1 74238465 572447794 /nfs/dbraw/zinc/44/77/94/572447794.db2.gz BUCPPGKERXBFNY-SSDOTTSWSA-N -1 0 198.222 0.625 10 0 ACAERM NC(=O)c1cncc(/C=C\C(=O)[O-])c1 88435322 572447810 /nfs/dbraw/zinc/44/78/10/572447810.db2.gz ITEDNLOFCUWDLI-UPHRSURJSA-N -1 0 192.174 0.278 10 0 ACAERM O=C([O-])[C@@H](O)c1cn2ccsc2n1 74238525 572447911 /nfs/dbraw/zinc/44/79/11/572447911.db2.gz YKNFOTGTDMQXMH-YFKPBYRVSA-N -1 0 198.203 0.514 10 0 ACAERM C[C@H]1CC(=O)[C@@H](CCC(=O)[O-])CN1C 76637817 572447928 /nfs/dbraw/zinc/44/79/28/572447928.db2.gz NJZJXJUHJLNLQW-YUMQZZPRSA-N -1 0 199.250 0.761 10 0 ACAERM Cc1nnc2cccc(CC(=O)[O-])n12 107176224 572448083 /nfs/dbraw/zinc/44/80/83/572448083.db2.gz DQTSFWWERLEWFP-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM O=C([O-])[C@H]1CCCN1Br 208924219 572448244 /nfs/dbraw/zinc/44/82/44/572448244.db2.gz DAOCALJTTFNUIY-SCSAIBSYSA-N -1 0 194.028 0.845 10 0 ACAERM CSC[C@H](C)N/C=C/C(=O)[O-] 235048653 572448372 /nfs/dbraw/zinc/44/83/72/572448372.db2.gz ZAPKYXBHEXQKML-YUDCMIJISA-N -1 0 175.253 0.926 10 0 ACAERM C[C@@H]1CC(=O)[C@H](CCC(=O)[O-])CN1C 76637811 572448404 /nfs/dbraw/zinc/44/84/04/572448404.db2.gz NJZJXJUHJLNLQW-HTQZYQBOSA-N -1 0 199.250 0.761 10 0 ACAERM CC(C)C[C@@H](CNC=O)CC(=O)[O-] 83862664 572448686 /nfs/dbraw/zinc/44/86/86/572448686.db2.gz LXIKBPIUPDQDBK-MRVPVSSYSA-N -1 0 187.239 0.869 10 0 ACAERM CC/C=C(/C)C(=O)NOCC(=O)[O-] 68892748 572450230 /nfs/dbraw/zinc/45/02/30/572450230.db2.gz FFBRJZKLPRBZCC-XQRVVYSFSA-N -1 0 187.195 0.475 10 0 ACAERM O=C([O-])c1ccc(N2CC(O)C2)s1 76637787 572449435 /nfs/dbraw/zinc/44/94/35/572449435.db2.gz FKWNKUAMIPKMCZ-UHFFFAOYSA-N -1 0 199.231 0.627 10 0 ACAERM CC(C)C[C@H](CNC=O)CC(=O)[O-] 83862640 572450032 /nfs/dbraw/zinc/45/00/32/572450032.db2.gz LXIKBPIUPDQDBK-QMMMGPOBSA-N -1 0 187.239 0.869 10 0 ACAERM Cc1cc(CC(=O)CCC(=O)[O-])no1 74240639 572450882 /nfs/dbraw/zinc/45/08/82/572450882.db2.gz UTXCJMAPMKOJAP-UHFFFAOYSA-N -1 0 197.190 0.959 10 0 ACAERM CC[C@H]1COc2c(n[nH]c2C(=O)[O-])N1 74240576 572451042 /nfs/dbraw/zinc/45/10/42/572451042.db2.gz MMOAPRMTOAQKIZ-BYPYZUCNSA-N -1 0 197.194 0.691 10 0 ACAERM CCc1cc(C2(C(=O)[O-])COC2)on1 74240666 572451056 /nfs/dbraw/zinc/45/10/56/572451056.db2.gz UPLJPDYMHLYKDP-UHFFFAOYSA-N -1 0 197.190 0.590 10 0 ACAERM O=C([O-])C[S@@](=O)CCC1CC1 83939533 572451156 /nfs/dbraw/zinc/45/11/56/572451156.db2.gz OFGAGGXQMJMXLE-LLVKDONJSA-N -1 0 176.237 0.620 10 0 ACAERM Cc1[nH]c(=O)oc1[C@@H](C(=O)[O-])C1CC1 74240621 572451320 /nfs/dbraw/zinc/45/13/20/572451320.db2.gz CQJOFMZJCYLJIG-LURJTMIESA-N -1 0 197.190 0.855 10 0 ACAERM Cc1nocc1CC(=O)CCC(=O)[O-] 74240637 572451443 /nfs/dbraw/zinc/45/14/43/572451443.db2.gz MVQFDWYZQCZSIM-UHFFFAOYSA-N -1 0 197.190 0.959 10 0 ACAERM CCCCCC(=O)C[C@@H](O)C(=O)[O-] 238248064 572451977 /nfs/dbraw/zinc/45/19/77/572451977.db2.gz FVDCNQJWLVWQCQ-MRVPVSSYSA-N -1 0 188.223 0.971 10 0 ACAERM C[C@@H]1COc2c(nn(C)c2C(=O)[O-])N1 74240579 572452084 /nfs/dbraw/zinc/45/20/84/572452084.db2.gz UQMWYQPCFVXYJY-SCSAIBSYSA-N -1 0 197.194 0.311 10 0 ACAERM C#C[C@@H](C)NC(=O)N(CC)CC(=O)[O-] 123829764 572452108 /nfs/dbraw/zinc/45/21/08/572452108.db2.gz SRXSSGWXBPOUPY-SSDOTTSWSA-N -1 0 198.222 0.124 10 0 ACAERM C[C@H]1CNc2noc(C(=O)[O-])c2N1C 74240577 572452179 /nfs/dbraw/zinc/45/21/79/572452179.db2.gz CXJURQAAOSACFJ-BYPYZUCNSA-N -1 0 197.194 0.623 10 0 ACAERM C[C@H](C(=O)[O-])n1cc(N)ccc1=O 33512574 572453476 /nfs/dbraw/zinc/45/34/76/572453476.db2.gz MJOQIDMOHAQIHK-RXMQYKEDSA-N -1 0 182.179 0.076 10 0 ACAERM C[C@H]1COc2c(C(=O)[O-])nn(C)c2N1 74240584 572452244 /nfs/dbraw/zinc/45/22/44/572452244.db2.gz LLPPQNVTHDZHER-BYPYZUCNSA-N -1 0 197.194 0.311 10 0 ACAERM O=C([O-])C[S@](=O)CCC1CC1 83939530 572452300 /nfs/dbraw/zinc/45/23/00/572452300.db2.gz OFGAGGXQMJMXLE-NSHDSACASA-N -1 0 176.237 0.620 10 0 ACAERM C[C@H]1COc2c(c(C(=O)[O-])nn2C)N1 74240581 572452371 /nfs/dbraw/zinc/45/23/71/572452371.db2.gz IVUPZLAHMURMQU-BYPYZUCNSA-N -1 0 197.194 0.311 10 0 ACAERM CCCCCC(=O)C[C@H](O)C(=O)[O-] 238248118 572452466 /nfs/dbraw/zinc/45/24/66/572452466.db2.gz FVDCNQJWLVWQCQ-QMMMGPOBSA-N -1 0 188.223 0.971 10 0 ACAERM C[C@H]1COc2nn(C)c(C(=O)[O-])c2N1 74240586 572453795 /nfs/dbraw/zinc/45/37/95/572453795.db2.gz CAJZYFBOJOCNTO-BYPYZUCNSA-N -1 0 197.194 0.311 10 0 ACAERM Cc1[nH]c(=O)oc1[C@H](C(=O)[O-])C1CC1 74240620 572452598 /nfs/dbraw/zinc/45/25/98/572452598.db2.gz CQJOFMZJCYLJIG-ZCFIWIBFSA-N -1 0 197.190 0.855 10 0 ACAERM O=C([O-])c1nc(-c2ncco2)ns1 74240675 572453052 /nfs/dbraw/zinc/45/30/52/572453052.db2.gz BOMBLCRCOZWGIK-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM CCC[C@@H](NC(C)=O)[P@@](=O)([O-])O 238247759 572453142 /nfs/dbraw/zinc/45/31/42/572453142.db2.gz IXQOFLQKYRIBCV-LURJTMIESA-N -1 0 195.155 0.426 10 0 ACAERM C#C[C@H](C)NC(=O)N(CC)CC(=O)[O-] 123829539 572453217 /nfs/dbraw/zinc/45/32/17/572453217.db2.gz SRXSSGWXBPOUPY-ZETCQYMHSA-N -1 0 198.222 0.124 10 0 ACAERM CCOC(=O)C1CC(C(=O)[O-])C1 238249998 572453278 /nfs/dbraw/zinc/45/32/78/572453278.db2.gz YBWUGJCPFKYFBF-UHFFFAOYSA-N -1 0 172.180 0.660 10 0 ACAERM O=C([O-])c1nonc1-c1ccns1 74240684 572453498 /nfs/dbraw/zinc/45/34/98/572453498.db2.gz QQLWFUKQBLLMSY-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM O=C([O-])c1nonc1-c1ccsn1 74240682 572453704 /nfs/dbraw/zinc/45/37/04/572453704.db2.gz IIBUJQFSHUEATB-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM Cc1cnc(CC(=O)CCC(=O)[O-])o1 74240634 572453716 /nfs/dbraw/zinc/45/37/16/572453716.db2.gz YWTXTYKZPFTUPO-UHFFFAOYSA-N -1 0 197.190 0.959 10 0 ACAERM Cn1nc(C(=O)[O-])cc1-n1cccc1 32500704 572453788 /nfs/dbraw/zinc/45/37/88/572453788.db2.gz NXCARKYESLODDP-UHFFFAOYSA-N -1 0 191.190 0.909 10 0 ACAERM O=CN[C@@H](CCCCF)C(=O)[O-] 308027634 572453759 /nfs/dbraw/zinc/45/37/59/572453759.db2.gz HUDLTRGHUKQJOG-LURJTMIESA-N -1 0 177.175 0.325 10 0 ACAERM O=C([O-])c1nonc1-c1nccs1 74240678 572453856 /nfs/dbraw/zinc/45/38/56/572453856.db2.gz LQAFMDWRCSPNTE-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM CC[C@H](C(=O)[O-])n1cc(N)ccc1=O 33512576 572453912 /nfs/dbraw/zinc/45/39/12/572453912.db2.gz ZONQHJDFIXRDOL-SSDOTTSWSA-N -1 0 196.206 0.466 10 0 ACAERM O=C([O-])c1nonc1-c1cscn1 74240681 572454041 /nfs/dbraw/zinc/45/40/41/572454041.db2.gz AYEUSRGVEQHNGG-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM O=C([O-])c1nonc1-c1cnsc1 74240677 572454200 /nfs/dbraw/zinc/45/42/00/572454200.db2.gz DUMDCEGPDIGJLQ-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM C[C@@H](C(=O)[O-])n1cc(N)ccc1=O 33512573 572454219 /nfs/dbraw/zinc/45/42/19/572454219.db2.gz MJOQIDMOHAQIHK-YFKPBYRVSA-N -1 0 182.179 0.076 10 0 ACAERM CC[C@@H](C(=O)[O-])n1cc(N)ccc1=O 33512575 572454257 /nfs/dbraw/zinc/45/42/57/572454257.db2.gz ZONQHJDFIXRDOL-ZETCQYMHSA-N -1 0 196.206 0.466 10 0 ACAERM CC(=O)N[C@H](CCC1CC1)C(=O)[O-] 83926800 572454425 /nfs/dbraw/zinc/45/44/25/572454425.db2.gz BYNJTZRCGMNUBH-MRVPVSSYSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1COc2c(C(=O)[O-])nn(C)c2N1 74240583 572454570 /nfs/dbraw/zinc/45/45/70/572454570.db2.gz LLPPQNVTHDZHER-SCSAIBSYSA-N -1 0 197.194 0.311 10 0 ACAERM O=CN[C@H](CCC1CC1)C(=O)[O-] 83926802 572454650 /nfs/dbraw/zinc/45/46/50/572454650.db2.gz UMTFHQMUGLCVRO-SSDOTTSWSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H]1COc2c(nn(C)c2C(=O)[O-])N1 74240580 572454686 /nfs/dbraw/zinc/45/46/86/572454686.db2.gz UQMWYQPCFVXYJY-BYPYZUCNSA-N -1 0 197.194 0.311 10 0 ACAERM O=CN[C@H](CCCCF)C(=O)[O-] 308027635 572454995 /nfs/dbraw/zinc/45/49/95/572454995.db2.gz HUDLTRGHUKQJOG-ZCFIWIBFSA-N -1 0 177.175 0.325 10 0 ACAERM Cc1noc2c1C[C@H](C)N[C@H]2C(=O)[O-] 74242549 572455032 /nfs/dbraw/zinc/45/50/32/572455032.db2.gz DGZYKJLDSLMQII-MHTLYPKNSA-N -1 0 196.206 0.643 10 0 ACAERM CC(=O)N[C@@H](CCC1CC1)C(=O)[O-] 83926799 572455317 /nfs/dbraw/zinc/45/53/17/572455317.db2.gz BYNJTZRCGMNUBH-QMMMGPOBSA-N -1 0 185.223 0.766 10 0 ACAERM CC(C)(C(=O)[O-])c1cn2c(n1)OCC2 74242771 572455323 /nfs/dbraw/zinc/45/53/23/572455323.db2.gz VRFZVOYVRUHOJC-UHFFFAOYSA-N -1 0 196.206 0.638 10 0 ACAERM O=C([O-])CCCn1cnc2c1OCC2 74242700 572455379 /nfs/dbraw/zinc/45/53/79/572455379.db2.gz PCMBZJQSXOERQO-UHFFFAOYSA-N -1 0 196.206 0.683 10 0 ACAERM O=C([O-])CS(=O)(=O)CCC1CC1 83926757 572455450 /nfs/dbraw/zinc/45/54/50/572455450.db2.gz RTIBUNLKEJAGRM-UHFFFAOYSA-N -1 0 192.236 0.286 10 0 ACAERM Cc1n[nH]c(C)c1CCC(=O)C(=O)[O-] 74242572 572455460 /nfs/dbraw/zinc/45/54/60/572455460.db2.gz NECOAVFYBBAYNL-UHFFFAOYSA-N -1 0 196.206 0.613 10 0 ACAERM O=C([O-])c1c[nH]c(-c2ncsn2)n1 74242839 572455469 /nfs/dbraw/zinc/45/54/69/572455469.db2.gz KTEQJJUKEDNSJH-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM CC1=NN[C@](C)(C(=O)[O-])CC1 207708144 572455488 /nfs/dbraw/zinc/45/54/88/572455488.db2.gz ZYUHJLCMBWGRPB-ZETCQYMHSA-N -1 0 156.185 0.589 10 0 ACAERM O=CN[C@@H](CCC1CC1)C(=O)[O-] 83926801 572455514 /nfs/dbraw/zinc/45/55/14/572455514.db2.gz UMTFHQMUGLCVRO-ZETCQYMHSA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])CCCc1[nH]nc2c1OCC2 74242542 572455589 /nfs/dbraw/zinc/45/55/89/572455589.db2.gz SZIMHEACEBQETP-UHFFFAOYSA-N -1 0 196.206 0.752 10 0 ACAERM CC(C)(C(=O)[O-])c1cnc2n1CCO2 74242466 572455668 /nfs/dbraw/zinc/45/56/68/572455668.db2.gz NOMPXSOVOOHNGA-UHFFFAOYSA-N -1 0 196.206 0.638 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cc(=O)[nH]c(C)n1 74242783 572455685 /nfs/dbraw/zinc/45/56/85/572455685.db2.gz MQBFOYXICOKLSK-ZCFIWIBFSA-N -1 0 196.206 0.657 10 0 ACAERM CC1=NN[C@@](C)(C(=O)[O-])CC1 207708105 572455692 /nfs/dbraw/zinc/45/56/92/572455692.db2.gz ZYUHJLCMBWGRPB-SSDOTTSWSA-N -1 0 156.185 0.589 10 0 ACAERM Cc1c([C@H](O)C(=O)[O-])nc2n1CCC2 74242740 572455699 /nfs/dbraw/zinc/45/56/99/572455699.db2.gz MDHZPNZLRLWJOE-QMMMGPOBSA-N -1 0 196.206 0.256 10 0 ACAERM O=Cc1nn(C[C@H]2CCCO2)cc1[O-] 74242719 572455722 /nfs/dbraw/zinc/45/57/22/572455722.db2.gz ZHMOXMNTCRUNGS-SSDOTTSWSA-N -1 0 196.206 0.580 10 0 ACAERM Cn1cc2c(n1)[C@@](O)(C(=O)[O-])CCC2 74242705 572455862 /nfs/dbraw/zinc/45/58/62/572455862.db2.gz YQZGCVXARUUELF-SECBINFHSA-N -1 0 196.206 0.029 10 0 ACAERM Cc1noc2c1C[C@H](C)N[C@@H]2C(=O)[O-] 74242551 572455914 /nfs/dbraw/zinc/45/59/14/572455914.db2.gz DGZYKJLDSLMQII-FFWSUHOLSA-N -1 0 196.206 0.643 10 0 ACAERM O=Cc1c([O-])cnn1C[C@H]1CCCO1 74242713 572455980 /nfs/dbraw/zinc/45/59/80/572455980.db2.gz ZDBKPKDLOHYQKF-SSDOTTSWSA-N -1 0 196.206 0.580 10 0 ACAERM CCCc1ncc(CC(=O)[O-])[nH]c1=O 74242468 572456013 /nfs/dbraw/zinc/45/60/13/572456013.db2.gz ZIQKYZFXWGTNMU-UHFFFAOYSA-N -1 0 196.206 0.350 10 0 ACAERM COCc1cc(CC(=O)[O-])nc(C)n1 74242470 572456077 /nfs/dbraw/zinc/45/60/77/572456077.db2.gz FQWAGEHNSSNZAM-UHFFFAOYSA-N -1 0 196.206 0.559 10 0 ACAERM Cn1cc2c(n1)[C@](O)(C(=O)[O-])CCC2 74242703 572456111 /nfs/dbraw/zinc/45/61/11/572456111.db2.gz YQZGCVXARUUELF-VIFPVBQESA-N -1 0 196.206 0.029 10 0 ACAERM Cc1noc2c1C[C@@H](C)N[C@@H]2C(=O)[O-] 74242548 572456132 /nfs/dbraw/zinc/45/61/32/572456132.db2.gz DGZYKJLDSLMQII-FBCQKBJTSA-N -1 0 196.206 0.643 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCN1c1ncco1 74242571 572456157 /nfs/dbraw/zinc/45/61/57/572456157.db2.gz ALLOLHSHWFPEKD-RQJHMYQMSA-N -1 0 196.206 0.974 10 0 ACAERM O=C([O-])c1cnc(CN2CCCC2)o1 74242537 572456161 /nfs/dbraw/zinc/45/61/61/572456161.db2.gz STSJEOARJHLUEL-UHFFFAOYSA-N -1 0 196.206 0.969 10 0 ACAERM O=Cc1nn(C[C@@H]2CCCO2)cc1[O-] 74242717 572456227 /nfs/dbraw/zinc/45/62/27/572456227.db2.gz ZHMOXMNTCRUNGS-ZETCQYMHSA-N -1 0 196.206 0.580 10 0 ACAERM CCc1nc(C2(C(=O)[O-])COC2)c[nH]1 74242576 572456291 /nfs/dbraw/zinc/45/62/91/572456291.db2.gz KYJHTGFBWNJBRU-UHFFFAOYSA-N -1 0 196.206 0.325 10 0 ACAERM O=C([O-])c1nc(-c2cc[nH]n2)ns1 74242837 572456430 /nfs/dbraw/zinc/45/64/30/572456430.db2.gz IYYQBDSLYRKYLD-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM Cc1noc2c1C[C@@H](C)N[C@H]2C(=O)[O-] 74242545 572456447 /nfs/dbraw/zinc/45/64/47/572456447.db2.gz DGZYKJLDSLMQII-CLZZGJSISA-N -1 0 196.206 0.643 10 0 ACAERM Cc1c(C(C)C)nc(C(=O)[O-])[nH]c1=O 74242663 572456477 /nfs/dbraw/zinc/45/64/77/572456477.db2.gz CIMFLPNTGQRAEZ-UHFFFAOYSA-N -1 0 196.206 0.900 10 0 ACAERM Cc1cn(C)c(C2(C(=O)[O-])COC2)n1 74242477 572456550 /nfs/dbraw/zinc/45/65/50/572456550.db2.gz OTDTULHZRUOSGI-UHFFFAOYSA-N -1 0 196.206 0.081 10 0 ACAERM O=C([O-])CC(=O)NCCC1CC1 83912483 572456581 /nfs/dbraw/zinc/45/65/81/572456581.db2.gz WZBLKSCJAHDKEP-UHFFFAOYSA-N -1 0 171.196 0.377 10 0 ACAERM Cc1c(CCCC(=O)[O-])nc[nH]c1=O 74242668 572456779 /nfs/dbraw/zinc/45/67/79/572456779.db2.gz BUUGSUKTCUTDME-UHFFFAOYSA-N -1 0 196.206 0.486 10 0 ACAERM Cc1nc(C2(C(=O)[O-])COC2)[nH]c1C 74242478 572456915 /nfs/dbraw/zinc/45/69/15/572456915.db2.gz LBISDPBGLSZHQQ-UHFFFAOYSA-N -1 0 196.206 0.379 10 0 ACAERM CC[C@H](C(=O)[O-])c1cc(=O)[nH]c(C)n1 74242781 572456923 /nfs/dbraw/zinc/45/69/23/572456923.db2.gz MQBFOYXICOKLSK-LURJTMIESA-N -1 0 196.206 0.657 10 0 ACAERM CCc1nc2c(o1)[C@@H](C(=O)[O-])N(C)C2 74242592 572456932 /nfs/dbraw/zinc/45/69/32/572456932.db2.gz HXHIMUJFHSNYQP-ZETCQYMHSA-N -1 0 196.206 0.808 10 0 ACAERM O=C([O-])c1ncnc2c1CSCC2 74242295 572456999 /nfs/dbraw/zinc/45/69/99/572456999.db2.gz NVXLVWYLRZMHOT-UHFFFAOYSA-N -1 0 196.231 0.964 10 0 ACAERM O=C([O-])C(=O)c1ncc2sccn12 74242840 572457097 /nfs/dbraw/zinc/45/70/97/572457097.db2.gz AVRAIABGWKTXGT-UHFFFAOYSA-N -1 0 196.187 0.663 10 0 ACAERM Cc1cn(C)nc1C(=O)CCC(=O)[O-] 74242621 572457353 /nfs/dbraw/zinc/45/73/53/572457353.db2.gz UYQMQCYGNYNZNM-UHFFFAOYSA-N -1 0 196.206 0.776 10 0 ACAERM O=C([O-])C1(c2cc(=O)[nH][nH]2)CCCC1 74242565 572457621 /nfs/dbraw/zinc/45/76/21/572457621.db2.gz MPPRCUFVRGVANA-UHFFFAOYSA-N -1 0 196.206 0.599 10 0 ACAERM COc1ncc(CC(=O)[O-])n1C1CC1 74242469 572457641 /nfs/dbraw/zinc/45/76/41/572457641.db2.gz RTWXDEPEMNDWOQ-UHFFFAOYSA-N -1 0 196.206 0.854 10 0 ACAERM CCOC(=O)[C@H](CC(=O)[O-])OCC 238255377 572457779 /nfs/dbraw/zinc/45/77/79/572457779.db2.gz VXIVCXXDWNSMMF-LURJTMIESA-N -1 0 190.195 0.429 10 0 ACAERM C[C@H](OCc1cn[nH]c1)C(=O)[O-] 308028302 572457852 /nfs/dbraw/zinc/45/78/52/572457852.db2.gz HYXURKKILZBKQG-YFKPBYRVSA-N -1 0 170.168 0.399 10 0 ACAERM CC1CC(=O)N(CCC(=O)[O-])C(=O)C1 61828541 572457887 /nfs/dbraw/zinc/45/78/87/572457887.db2.gz GVLNOAKNMGRGEP-UHFFFAOYSA-N -1 0 199.206 0.246 10 0 ACAERM O=C([O-])c1cnc2c(n1)CCSC2 74242304 572458109 /nfs/dbraw/zinc/45/81/09/572458109.db2.gz PBKKJNWLKZDRJK-UHFFFAOYSA-N -1 0 196.231 0.964 10 0 ACAERM C[C@H](Cn1cnc2c1OCC2)C(=O)[O-] 74242464 572458150 /nfs/dbraw/zinc/45/81/50/572458150.db2.gz NVHJFYPBSWIDLF-ZCFIWIBFSA-N -1 0 196.206 0.539 10 0 ACAERM Cn1nccc1C(=O)CCCC(=O)[O-] 74242708 572458195 /nfs/dbraw/zinc/45/81/95/572458195.db2.gz WOOUYYXKTXANNI-UHFFFAOYSA-N -1 0 196.206 0.858 10 0 ACAERM Cc1cnn(C)c1C(=O)CCC(=O)[O-] 74242707 572458246 /nfs/dbraw/zinc/45/82/46/572458246.db2.gz WNCLSSJUDVQLAY-UHFFFAOYSA-N -1 0 196.206 0.776 10 0 ACAERM Cc1nc([C@@H](O)C(=O)[O-])c2n1CCC2 74242745 572458261 /nfs/dbraw/zinc/45/82/61/572458261.db2.gz ODQSODCMENWSFK-MRVPVSSYSA-N -1 0 196.206 0.256 10 0 ACAERM Cc1n[nH]c(C2(C(=O)[O-])COC2)c1C 74242475 572458414 /nfs/dbraw/zinc/45/84/14/572458414.db2.gz JTFVFBJHQLXKOV-UHFFFAOYSA-N -1 0 196.206 0.379 10 0 ACAERM Cc1c([C@@H](O)C(=O)[O-])nc2n1CCC2 74242742 572458423 /nfs/dbraw/zinc/45/84/23/572458423.db2.gz MDHZPNZLRLWJOE-MRVPVSSYSA-N -1 0 196.206 0.256 10 0 ACAERM CCc1nc2c(o1)[C@H](C(=O)[O-])N(C)C2 74242590 572458498 /nfs/dbraw/zinc/45/84/98/572458498.db2.gz HXHIMUJFHSNYQP-SSDOTTSWSA-N -1 0 196.206 0.808 10 0 ACAERM C[C@@H](Cn1cnc2c1OCC2)C(=O)[O-] 74242462 572458499 /nfs/dbraw/zinc/45/84/99/572458499.db2.gz NVHJFYPBSWIDLF-LURJTMIESA-N -1 0 196.206 0.539 10 0 ACAERM O=Cc1c([O-])cnn1C[C@@H]1CCCO1 74242711 572458533 /nfs/dbraw/zinc/45/85/33/572458533.db2.gz ZDBKPKDLOHYQKF-ZETCQYMHSA-N -1 0 196.206 0.580 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])c1cc(=O)[nH]cn1 74242786 572458538 /nfs/dbraw/zinc/45/85/38/572458538.db2.gz ISLDQJOUGQHPJI-MRVPVSSYSA-N -1 0 196.206 0.594 10 0 ACAERM Cc1nc([C@H](O)C(=O)[O-])c2n1CCC2 74242743 572458547 /nfs/dbraw/zinc/45/85/47/572458547.db2.gz ODQSODCMENWSFK-QMMMGPOBSA-N -1 0 196.206 0.256 10 0 ACAERM C[C@@H](OCc1cn[nH]c1)C(=O)[O-] 308028301 572458611 /nfs/dbraw/zinc/45/86/11/572458611.db2.gz HYXURKKILZBKQG-RXMQYKEDSA-N -1 0 170.168 0.399 10 0 ACAERM CC/C=C\C(=O)NCCC(=O)[O-] 308033176 572458904 /nfs/dbraw/zinc/45/89/04/572458904.db2.gz JPPALYKMXPLHLL-ARJAWSKDSA-N -1 0 171.196 0.544 10 0 ACAERM CCC[C@@H](O)CCCS(=O)(=O)[O-] 238255273 572459116 /nfs/dbraw/zinc/45/91/16/572459116.db2.gz OZDXQGZDHLSGMN-SSDOTTSWSA-N -1 0 196.268 0.815 10 0 ACAERM Cc1nnc(-c2nonc2C(=O)[O-])o1 74242930 572459996 /nfs/dbraw/zinc/45/99/96/572459996.db2.gz RNGHXLZPNBVGNA-UHFFFAOYSA-N -1 0 196.122 0.126 10 0 ACAERM CC(=O)[C@@H]1C[C@H]1CC(=O)[O-] 205081363 572460033 /nfs/dbraw/zinc/46/00/33/572460033.db2.gz QSJJVLQRXNENQI-WDSKDSINSA-N -1 0 142.154 0.686 10 0 ACAERM Cc1c([C@H](O)C(=O)[O-])oc2nccn12 74242899 572460725 /nfs/dbraw/zinc/46/07/25/572460725.db2.gz ZLPKWFWAKXXCMI-YFKPBYRVSA-N -1 0 196.162 0.354 10 0 ACAERM C/C=C(\CC)CC(=O)NCC(=O)[O-] 308030125 572461036 /nfs/dbraw/zinc/46/10/36/572461036.db2.gz SBWUVHZDTUGOQA-XVNBXDOJSA-N -1 0 185.223 0.934 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N1CCC1CC1 83927047 572461378 /nfs/dbraw/zinc/46/13/78/572461378.db2.gz PCXIVVLPXADZSB-QMMMGPOBSA-N -1 0 197.234 0.862 10 0 ACAERM CSCCCn1nn[n-]c1=S 69014559 572461778 /nfs/dbraw/zinc/46/17/78/572461778.db2.gz UANVBVRYKBQLJN-UHFFFAOYSA-N -1 0 190.297 0.715 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N1CCC1CC1 83927048 572461812 /nfs/dbraw/zinc/46/18/12/572461812.db2.gz PCXIVVLPXADZSB-MRVPVSSYSA-N -1 0 197.234 0.862 10 0 ACAERM Cc1cnc2oc([C@@H](O)C(=O)[O-])cn12 74242898 572462004 /nfs/dbraw/zinc/46/20/04/572462004.db2.gz ODUATKXJRBYPSH-ZCFIWIBFSA-N -1 0 196.162 0.354 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)Cc1ncno1 44621491 572462143 /nfs/dbraw/zinc/46/21/43/572462143.db2.gz FULQOHAWNYKGPF-LURJTMIESA-N -1 0 199.210 0.365 10 0 ACAERM CC1=C[C@H]1CNC(=O)CCCC(=O)[O-] 238254519 572462411 /nfs/dbraw/zinc/46/24/11/572462411.db2.gz ZMROAEZEZBQZTI-QMMMGPOBSA-N -1 0 197.234 0.934 10 0 ACAERM C/C(=C/CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 308035050 572462779 /nfs/dbraw/zinc/46/27/79/572462779.db2.gz UUQHAAFVPRTYNU-LMXCLXGDSA-N -1 0 187.195 0.209 10 0 ACAERM Cc1cnc2oc([C@H](O)C(=O)[O-])cn12 74242897 572462811 /nfs/dbraw/zinc/46/28/11/572462811.db2.gz ODUATKXJRBYPSH-LURJTMIESA-N -1 0 196.162 0.354 10 0 ACAERM Cc1c([C@@H](O)C(=O)[O-])oc2nccn12 74242901 572462839 /nfs/dbraw/zinc/46/28/39/572462839.db2.gz ZLPKWFWAKXXCMI-RXMQYKEDSA-N -1 0 196.162 0.354 10 0 ACAERM CCCO[P@](=O)(N=C(N)O)OC 238254422 572463046 /nfs/dbraw/zinc/46/30/46/572463046.db2.gz VFYPZUCBYWGPMJ-LBPRGKRZSA-N -1 0 196.143 0.836 10 0 ACAERM CSC[C@@H](C)N/C=C/C(=O)[O-] 235064873 572463079 /nfs/dbraw/zinc/46/30/79/572463079.db2.gz ZAPKYXBHEXQKML-FCJGRKLLSA-N -1 0 175.253 0.926 10 0 ACAERM C/C(=C/CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 308035049 572463320 /nfs/dbraw/zinc/46/33/20/572463320.db2.gz UUQHAAFVPRTYNU-CWVDAHFDSA-N -1 0 187.195 0.209 10 0 ACAERM Cc1ccc(CN(C)CC(=O)[O-])nn1 74244708 572463340 /nfs/dbraw/zinc/46/33/40/572463340.db2.gz YSIXQUIKHTTYSQ-UHFFFAOYSA-N -1 0 195.222 0.301 10 0 ACAERM Cc1ccn(C/C=C/C(=O)[O-])c(=O)c1 61895414 572466103 /nfs/dbraw/zinc/46/61/03/572466103.db2.gz DSYSLIWRXJWZBF-NSCUHMNNSA-N -1 0 193.202 0.798 10 0 ACAERM CCC[C@H](NC(C)=O)[P@@](=O)([O-])O 238255059 572466175 /nfs/dbraw/zinc/46/61/75/572466175.db2.gz IXQOFLQKYRIBCV-ZCFIWIBFSA-N -1 0 195.155 0.426 10 0 ACAERM CCC[C@@H](C)OC(=O)NCC(=O)[O-] 238257361 572466305 /nfs/dbraw/zinc/46/63/05/572466305.db2.gz QKAJWAIVUOIOSR-ZCFIWIBFSA-N -1 0 189.211 0.986 10 0 ACAERM CCOC(=O)C=C([O-])c1ccnnc1 238256135 572466387 /nfs/dbraw/zinc/46/63/87/572466387.db2.gz NGYWLWFKXLSZIH-UHFFFAOYSA-N -1 0 194.190 0.613 10 0 ACAERM CCC[C@]([NH3+])(CC(=O)[O-])C(=O)[O-] 238258095 572466930 /nfs/dbraw/zinc/46/69/30/572466930.db2.gz VFNLDRUEHVFAAW-ZETCQYMHSA-N -1 0 175.184 0.043 10 0 ACAERM Cc1conc1-c1noc(C(=O)[O-])n1 74245555 572466977 /nfs/dbraw/zinc/46/69/77/572466977.db2.gz FWZTZGOUDKSMNS-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CCOc1ccc(NCC(=O)[O-])cn1 87399504 572467058 /nfs/dbraw/zinc/46/70/58/572467058.db2.gz LYRFKNKZIUSKGL-UHFFFAOYSA-N -1 0 196.206 0.977 10 0 ACAERM Cc1cnc(-c2nonc2C(=O)[O-])o1 74245560 572467106 /nfs/dbraw/zinc/46/71/06/572467106.db2.gz PWONZDYQWPCPQK-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CS[C@@H](C)CN/C=C/C(=O)[O-] 235068705 572467524 /nfs/dbraw/zinc/46/75/24/572467524.db2.gz GGNRVQDZJIBSHN-YUDCMIJISA-N -1 0 175.253 0.926 10 0 ACAERM CCC1=C(C)/C(=C/C(=O)[O-])NC1=O 308036396 572467697 /nfs/dbraw/zinc/46/76/97/572467697.db2.gz WJLFWGHKGMDRNN-DAXSKMNVSA-N -1 0 181.191 0.811 10 0 ACAERM CC(C)(C(=O)[O-])c1nc2n(n1)CCC2 74244706 572467970 /nfs/dbraw/zinc/46/79/70/572467970.db2.gz BWNDGOWOMWNGNT-UHFFFAOYSA-N -1 0 195.222 0.587 10 0 ACAERM Cc1cnoc1-c1noc(C(=O)[O-])n1 74245551 572467977 /nfs/dbraw/zinc/46/79/77/572467977.db2.gz KTBRGIASTWZPME-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Cc1nc2c(o1)C(=O)C[C@H](C(=O)[O-])C2 74245484 572468043 /nfs/dbraw/zinc/46/80/43/572468043.db2.gz WKMKDKPZXJLAJE-RXMQYKEDSA-N -1 0 195.174 0.813 10 0 ACAERM O=C([O-])[C@@H](O)c1nccc2c1CCO2 74245494 572468052 /nfs/dbraw/zinc/46/80/52/572468052.db2.gz VZHIIXCSOHSCNO-QMMMGPOBSA-N -1 0 195.174 0.135 10 0 ACAERM Cc1ncoc1-c1nonc1C(=O)[O-] 74245562 572468076 /nfs/dbraw/zinc/46/80/76/572468076.db2.gz JAJSLHINJXAWIE-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CCC[C@@H](C)[C@@H](NO)C(=O)[O-] 238258501 572468182 /nfs/dbraw/zinc/46/81/82/572468182.db2.gz KKXFATWHOSHCBO-PHDIDXHHSA-N -1 0 161.201 0.855 10 0 ACAERM Cc1c[nH]nc1[C@H](C)N(C)CC(=O)[O-] 74239915 572468188 /nfs/dbraw/zinc/46/81/88/572468188.db2.gz JRAJJDQPMHTCKK-ZETCQYMHSA-N -1 0 197.238 0.796 10 0 ACAERM O=C([O-])c1nc(Cc2ccon2)no1 74245553 572468261 /nfs/dbraw/zinc/46/82/61/572468261.db2.gz RBXPLXMQCPPHBT-UHFFFAOYSA-N -1 0 195.134 0.347 10 0 ACAERM CCN(CC)[C@H](C(=O)[O-])c1cc[nH]n1 74239979 572468368 /nfs/dbraw/zinc/46/83/68/572468368.db2.gz LUBHVNCIXMCRAB-QMMMGPOBSA-N -1 0 197.238 0.877 10 0 ACAERM CN(C)c1cc(C(C)(C)C(=O)[O-])[nH]n1 74240201 572468481 /nfs/dbraw/zinc/46/84/81/572468481.db2.gz IGVOIIGCFNOPMD-UHFFFAOYSA-N -1 0 197.238 0.838 10 0 ACAERM COCc1cccc([C@H](O)C(=O)[O-])c1 83968771 572468643 /nfs/dbraw/zinc/46/86/43/572468643.db2.gz KRENTRXCFNLIMR-VIFPVBQESA-N -1 0 196.202 0.951 10 0 ACAERM CC[C@@H](Cc1ncnn1C)C(=O)[O-] 83972450 572468651 /nfs/dbraw/zinc/46/86/51/572468651.db2.gz VQYIPYABFGBXMG-LURJTMIESA-N -1 0 183.211 0.468 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@](C)(CC)C(N)=O 238257284 572468657 /nfs/dbraw/zinc/46/86/57/572468657.db2.gz MSQGSHLPQIROBR-RCOVLWMOSA-N -1 0 187.239 0.999 10 0 ACAERM Nc1onc(-c2cocn2)c1C(=O)[O-] 74245566 572468673 /nfs/dbraw/zinc/46/86/73/572468673.db2.gz MGZUIOCYMJXKGC-UHFFFAOYSA-N -1 0 195.134 0.610 10 0 ACAERM Cc1noc(-c2cc(C(=O)[O-])no2)n1 74245557 572468754 /nfs/dbraw/zinc/46/87/54/572468754.db2.gz GQVGSUVQNUIDPX-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CCC[C@@H](Cc1ncnn1C)C(=O)[O-] 83972453 572468762 /nfs/dbraw/zinc/46/87/62/572468762.db2.gz AVLGMZYQAJDXND-ZETCQYMHSA-N -1 0 197.238 0.859 10 0 ACAERM CN(C)c1nc(C2(C(=O)[O-])CC2)c[nH]1 74244700 572468793 /nfs/dbraw/zinc/46/87/93/572468793.db2.gz VESKSZXKPPICBH-UHFFFAOYSA-N -1 0 195.222 0.592 10 0 ACAERM Cc1oncc1-c1nonc1C(=O)[O-] 74245561 572468949 /nfs/dbraw/zinc/46/89/49/572468949.db2.gz WNXZPJZZHNUPFC-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Cc1cc([C@H](C(=O)[O-])N(C)C)nn1C 74239975 572469002 /nfs/dbraw/zinc/46/90/02/572469002.db2.gz HZIDRFDIJPTQLI-MRVPVSSYSA-N -1 0 197.238 0.416 10 0 ACAERM CCOC(=O)[C@H](O)[C@@H](CC)C(=O)[O-] 238258662 572471237 /nfs/dbraw/zinc/47/12/37/572471237.db2.gz YBVXRAOXHJKPCQ-PHDIDXHHSA-N -1 0 190.195 0.021 10 0 ACAERM Cc1cn(C)c([C@@H](C(=O)[O-])N(C)C)n1 74239982 572469156 /nfs/dbraw/zinc/46/91/56/572469156.db2.gz GSINOBZPJOJPBB-ZETCQYMHSA-N -1 0 197.238 0.416 10 0 ACAERM CCOC(=O)CC=CC(=O)C(=O)[O-] 308037464 572469163 /nfs/dbraw/zinc/46/91/63/572469163.db2.gz YCSQVLGVRGVROM-HYXAFXHYSA-N -1 0 186.163 0.150 10 0 ACAERM CCOC(=O)[C@@H](O)[C@@H](CC)C(=O)[O-] 238258290 572469170 /nfs/dbraw/zinc/46/91/70/572469170.db2.gz YBVXRAOXHJKPCQ-RITPCOANSA-N -1 0 190.195 0.021 10 0 ACAERM Nc1onc(-c2cnco2)c1C(=O)[O-] 74245564 572469425 /nfs/dbraw/zinc/46/94/25/572469425.db2.gz NVLWSRMNIUPMKP-UHFFFAOYSA-N -1 0 195.134 0.610 10 0 ACAERM CCC[C@H](C)[C@@H](NO)C(=O)[O-] 238258343 572469449 /nfs/dbraw/zinc/46/94/49/572469449.db2.gz KKXFATWHOSHCBO-NTSWFWBYSA-N -1 0 161.201 0.855 10 0 ACAERM COCc1ccccc1[C@@H](O)C(=O)[O-] 83969218 572469523 /nfs/dbraw/zinc/46/95/23/572469523.db2.gz YDKRFKRFVDHECJ-SECBINFHSA-N -1 0 196.202 0.951 10 0 ACAERM CC(C)[C@H](Cc1ncnn1C)C(=O)[O-] 83972464 572469528 /nfs/dbraw/zinc/46/95/28/572469528.db2.gz CUWLSRJGXSURQT-ZETCQYMHSA-N -1 0 197.238 0.714 10 0 ACAERM Cc1nocc1-c1nonc1C(=O)[O-] 74245563 572469645 /nfs/dbraw/zinc/46/96/45/572469645.db2.gz KYQSAEXRXMMEJL-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CCN(CC)[C@@H](C(=O)[O-])c1cc[nH]n1 74239981 572469675 /nfs/dbraw/zinc/46/96/75/572469675.db2.gz LUBHVNCIXMCRAB-MRVPVSSYSA-N -1 0 197.238 0.877 10 0 ACAERM Cc1cc(-c2nonc2C(=O)[O-])on1 74245558 572469718 /nfs/dbraw/zinc/46/97/18/572469718.db2.gz UJVPLSFDGVCKQX-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Cc1c[nH]nc1[C@@H](C)N(C)CC(=O)[O-] 74239912 572469816 /nfs/dbraw/zinc/46/98/16/572469816.db2.gz JRAJJDQPMHTCKK-SSDOTTSWSA-N -1 0 197.238 0.796 10 0 ACAERM CO[C@@H](C(=O)[O-])c1csc(N)n1 34069887 572469919 /nfs/dbraw/zinc/46/99/19/572469919.db2.gz RYSNAPCFBLXTMV-SCSAIBSYSA-N -1 0 188.208 0.497 10 0 ACAERM CC[C@](C)(Cc1ncnn1C)C(=O)[O-] 83972484 572469961 /nfs/dbraw/zinc/46/99/61/572469961.db2.gz QYDYSOWMGAMDQJ-SECBINFHSA-N -1 0 197.238 0.859 10 0 ACAERM CC[C@H](Cc1ncnn1C)C(=O)[O-] 83972452 572469994 /nfs/dbraw/zinc/46/99/94/572469994.db2.gz VQYIPYABFGBXMG-ZCFIWIBFSA-N -1 0 183.211 0.468 10 0 ACAERM CC(C)c1nnc(CCC(=O)[O-])n1C 74240053 572470122 /nfs/dbraw/zinc/47/01/22/572470122.db2.gz PWGCHDWJONVAPB-UHFFFAOYSA-N -1 0 197.238 0.956 10 0 ACAERM CCC[C@H](Cc1ncnn1C)C(=O)[O-] 83972457 572470192 /nfs/dbraw/zinc/47/01/92/572470192.db2.gz AVLGMZYQAJDXND-SSDOTTSWSA-N -1 0 197.238 0.859 10 0 ACAERM CCN(CC)c1cc(CC(=O)[O-])[nH]n1 74240203 572470223 /nfs/dbraw/zinc/47/02/23/572470223.db2.gz IHXLBIGZDSBBQW-UHFFFAOYSA-N -1 0 197.238 0.883 10 0 ACAERM Cc1cn(C)c([C@H](C(=O)[O-])N(C)C)n1 74239983 572470238 /nfs/dbraw/zinc/47/02/38/572470238.db2.gz GSINOBZPJOJPBB-SSDOTTSWSA-N -1 0 197.238 0.416 10 0 ACAERM CC(C)[C@@H](Cc1ncnn1C)C(=O)[O-] 83972461 572470277 /nfs/dbraw/zinc/47/02/77/572470277.db2.gz CUWLSRJGXSURQT-SSDOTTSWSA-N -1 0 197.238 0.714 10 0 ACAERM CC[C@@](C)(Cc1ncnn1C)C(=O)[O-] 83972478 572470341 /nfs/dbraw/zinc/47/03/41/572470341.db2.gz QYDYSOWMGAMDQJ-VIFPVBQESA-N -1 0 197.238 0.859 10 0 ACAERM Cc1cc([C@@H](C(=O)[O-])N(C)C)nn1C 74239973 572470359 /nfs/dbraw/zinc/47/03/59/572470359.db2.gz HZIDRFDIJPTQLI-QMMMGPOBSA-N -1 0 197.238 0.416 10 0 ACAERM CCCn1ncnc1CC(=O)[O-] 83978460 572475022 /nfs/dbraw/zinc/47/50/22/572475022.db2.gz ZJIABZQMQMDGCR-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM Cc1c2c([nH]c(=O)c1C(=O)[O-])CCO2 74245499 572470584 /nfs/dbraw/zinc/47/05/84/572470584.db2.gz JOLWGBHNBHTBPS-UHFFFAOYSA-N -1 0 195.174 0.316 10 0 ACAERM COCc1ccccc1[C@H](O)C(=O)[O-] 83969217 572470612 /nfs/dbraw/zinc/47/06/12/572470612.db2.gz YDKRFKRFVDHECJ-VIFPVBQESA-N -1 0 196.202 0.951 10 0 ACAERM CN(C)c1cc(CCCC(=O)[O-])[nH]n1 74240205 572470644 /nfs/dbraw/zinc/47/06/44/572470644.db2.gz NFNIWRUBMAISBQ-UHFFFAOYSA-N -1 0 197.238 0.883 10 0 ACAERM CCC[C@@H](O)[C@@H](O)CCCC(=O)[O-] 238257865 572470894 /nfs/dbraw/zinc/47/08/94/572470894.db2.gz FMNDCLIMAUKZBM-SFYZADRCSA-N -1 0 190.239 0.763 10 0 ACAERM CCC[C@](CC)(NC(N)=O)C(=O)[O-] 238257763 572470906 /nfs/dbraw/zinc/47/09/06/572470906.db2.gz UYPMUKYWLRKLFW-QMMMGPOBSA-N -1 0 188.227 0.688 10 0 ACAERM CC(C)c1nnc2n1[C@H](C(=O)[O-])CC2 74244956 572471047 /nfs/dbraw/zinc/47/10/47/572471047.db2.gz TXBZEIBTBJRDAM-LURJTMIESA-N -1 0 195.222 0.973 10 0 ACAERM CCOC(=O)[C@@H](O)CCCC(=O)[O-] 238257671 572471056 /nfs/dbraw/zinc/47/10/56/572471056.db2.gz PRKFNZLYXFLDLB-LURJTMIESA-N -1 0 190.195 0.165 10 0 ACAERM COCc1ccc([C@@H](O)C(=O)[O-])cc1 83969783 572471086 /nfs/dbraw/zinc/47/10/86/572471086.db2.gz OFSYSGLNZXLRSA-SECBINFHSA-N -1 0 196.202 0.951 10 0 ACAERM COCc1ccc([C@H](O)C(=O)[O-])cc1 83969781 572471136 /nfs/dbraw/zinc/47/11/36/572471136.db2.gz OFSYSGLNZXLRSA-VIFPVBQESA-N -1 0 196.202 0.951 10 0 ACAERM CCOC(=O)[C@H](O)CCCC(=O)[O-] 238258211 572471138 /nfs/dbraw/zinc/47/11/38/572471138.db2.gz PRKFNZLYXFLDLB-ZCFIWIBFSA-N -1 0 190.195 0.165 10 0 ACAERM CCC[C@](CC)(C(N)=O)C(=O)[O-] 238257647 572471153 /nfs/dbraw/zinc/47/11/53/572471153.db2.gz NJGXAERVTKOASX-MRVPVSSYSA-N -1 0 173.212 0.753 10 0 ACAERM CS[C@H](C)CN/C=C/C(=O)[O-] 235068915 572471231 /nfs/dbraw/zinc/47/12/31/572471231.db2.gz GGNRVQDZJIBSHN-FCJGRKLLSA-N -1 0 175.253 0.926 10 0 ACAERM Nc1cn([C@@H]2CCC[C@@H]2C(=O)[O-])cn1 74244889 572471360 /nfs/dbraw/zinc/47/13/60/572471360.db2.gz NCXJITKIIALYTM-NKWVEPMBSA-N -1 0 195.222 0.891 10 0 ACAERM CCc1nnc2n1[C@@H](C(=O)[O-])CCC2 74244954 572471373 /nfs/dbraw/zinc/47/13/73/572471373.db2.gz YKWJFXRWRBTLAH-ZCFIWIBFSA-N -1 0 195.222 0.803 10 0 ACAERM CCC[C@@H](O)[C@@H](SC)C(=O)[O-] 238258079 572471497 /nfs/dbraw/zinc/47/14/97/572471497.db2.gz JVGCELSATPHXMS-PHDIDXHHSA-N -1 0 178.253 0.964 10 0 ACAERM COCc1cccc([C@@H](O)C(=O)[O-])c1 83968772 572471539 /nfs/dbraw/zinc/47/15/39/572471539.db2.gz KRENTRXCFNLIMR-SECBINFHSA-N -1 0 196.202 0.951 10 0 ACAERM CC(C)c1nnc2n1[C@@H](C(=O)[O-])CC2 74244958 572471569 /nfs/dbraw/zinc/47/15/69/572471569.db2.gz TXBZEIBTBJRDAM-ZCFIWIBFSA-N -1 0 195.222 0.973 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCN1c1cc[nH]n1 74244813 572471669 /nfs/dbraw/zinc/47/16/69/572471669.db2.gz UVOGFZHTGHNGIF-RQJHMYQMSA-N -1 0 195.222 0.709 10 0 ACAERM CC(C)c1nc2c([nH]1)CN[C@@H]2C(=O)[O-] 74244848 572471722 /nfs/dbraw/zinc/47/17/22/572471722.db2.gz QSLCYELIELLZQG-ZETCQYMHSA-N -1 0 195.222 0.762 10 0 ACAERM C[C@@](O)(CCc1cccnc1)C(=O)[O-] 74245188 572471733 /nfs/dbraw/zinc/47/17/33/572471733.db2.gz NVGWQZQFFBESJC-SNVBAGLBSA-N -1 0 195.218 0.850 10 0 ACAERM Cc1[nH]cc2c1[C@](O)(C(=O)[O-])CCC2 74245187 572471739 /nfs/dbraw/zinc/47/17/39/572471739.db2.gz SEENHMXWWSXBHO-JTQLQIEISA-N -1 0 195.218 0.932 10 0 ACAERM CC(C)c1nc2c([nH]1)CN[C@H]2C(=O)[O-] 74244850 572471794 /nfs/dbraw/zinc/47/17/94/572471794.db2.gz QSLCYELIELLZQG-SSDOTTSWSA-N -1 0 195.222 0.762 10 0 ACAERM CCCn1ncnc1C[C@H](C)C(=O)[O-] 83980255 572475056 /nfs/dbraw/zinc/47/50/56/572475056.db2.gz CLFMBUPUAZJHSJ-ZETCQYMHSA-N -1 0 197.238 0.951 10 0 ACAERM Cc1[nH+]c(N)[nH]c1[C@H](C(=O)[O-])C1CC1 74244835 572471806 /nfs/dbraw/zinc/47/18/06/572471806.db2.gz SDBRVIOMOYZBGG-ZCFIWIBFSA-N -1 0 195.222 0.879 10 0 ACAERM O=Cc1c([O-])cnn1-c1nccs1 74245309 572471824 /nfs/dbraw/zinc/47/18/24/572471824.db2.gz QIXJCDOTVWAHNS-UHFFFAOYSA-N -1 0 195.203 0.847 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCN1c1ncc[nH]1 74244815 572471856 /nfs/dbraw/zinc/47/18/56/572471856.db2.gz OXEGYDFQUPPSHS-RQJHMYQMSA-N -1 0 195.222 0.709 10 0 ACAERM Cn1ccc2c1CCC[C@@]2(O)C(=O)[O-] 74245195 572471860 /nfs/dbraw/zinc/47/18/60/572471860.db2.gz RTFFUASOUXCUTO-JTQLQIEISA-N -1 0 195.218 0.634 10 0 ACAERM Cc1cnc([C@H](C(=O)[O-])N(C)C)cn1 74244726 572471862 /nfs/dbraw/zinc/47/18/62/572471862.db2.gz OOBFQTSYDFQJCT-MRVPVSSYSA-N -1 0 195.222 0.472 10 0 ACAERM Cc1nc2c([nH]1)[C@H](C(=O)[O-])[N@H+](C)CC2 74244847 572471866 /nfs/dbraw/zinc/47/18/66/572471866.db2.gz IGZHMRMMYRKDLU-MRVPVSSYSA-N -1 0 195.222 0.332 10 0 ACAERM Cc1[nH]cc2c1[C@@](O)(C(=O)[O-])CCC2 74245185 572471909 /nfs/dbraw/zinc/47/19/09/572471909.db2.gz SEENHMXWWSXBHO-SNVBAGLBSA-N -1 0 195.218 0.932 10 0 ACAERM O=C([O-])CCCc1[nH]nc2c1NCC2 74244792 572471967 /nfs/dbraw/zinc/47/19/67/572471967.db2.gz GVEXVBHWIWKSEL-UHFFFAOYSA-N -1 0 195.222 0.785 10 0 ACAERM Cc1cccn(/C=C\C(=O)[O-])c1=O 308038755 572472063 /nfs/dbraw/zinc/47/20/63/572472063.db2.gz YEXXTJRRRMIQRV-XQRVVYSFSA-N -1 0 179.175 0.712 10 0 ACAERM Cc1nc2c(n1C)[C@@H](C(=O)[O-])N(C)C2 74244840 572472106 /nfs/dbraw/zinc/47/21/06/572472106.db2.gz DIBFKTBFLVRVEJ-QMMMGPOBSA-N -1 0 195.222 0.300 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2n1CCCC2 74245232 572472394 /nfs/dbraw/zinc/47/23/94/572472394.db2.gz MLUINWUJNLSSQK-VIFPVBQESA-N -1 0 195.218 0.942 10 0 ACAERM CCOCCCC(=O)[N-]C#N 87436317 572472467 /nfs/dbraw/zinc/47/24/67/572472467.db2.gz KRNLVRVYXAHFCE-UHFFFAOYSA-N -1 0 156.185 0.400 10 0 ACAERM CCCn1ncnc1C[C@@H](C)C(=O)[O-] 83980251 572472619 /nfs/dbraw/zinc/47/26/19/572472619.db2.gz CLFMBUPUAZJHSJ-SSDOTTSWSA-N -1 0 197.238 0.951 10 0 ACAERM CC[C@@H](Cc1ncnn1CC)C(=O)[O-] 83980266 572472702 /nfs/dbraw/zinc/47/27/02/572472702.db2.gz KSROVWWZWJVNDX-ZETCQYMHSA-N -1 0 197.238 0.951 10 0 ACAERM CCc1ccc(C2(C(=O)[O-])COC2)[nH]1 74245004 572472711 /nfs/dbraw/zinc/47/27/11/572472711.db2.gz AACIMBUFMGVMFL-UHFFFAOYSA-N -1 0 195.218 0.930 10 0 ACAERM Cn1cc([C@H](O)C(=O)[O-])c2c1CCC2 74245229 572472718 /nfs/dbraw/zinc/47/27/18/572472718.db2.gz LFVUICQQOLCGGY-VIFPVBQESA-N -1 0 195.218 0.632 10 0 ACAERM CCC[C@@H](O)[C@H](SC)C(=O)[O-] 238259998 572472720 /nfs/dbraw/zinc/47/27/20/572472720.db2.gz JVGCELSATPHXMS-RITPCOANSA-N -1 0 178.253 0.964 10 0 ACAERM CC(C)Cc1cc(N)nc(C(=O)[O-])n1 74244818 572472909 /nfs/dbraw/zinc/47/29/09/572472909.db2.gz ZYECCZMHNUCIMR-UHFFFAOYSA-N -1 0 195.222 0.956 10 0 ACAERM Cc1nc2c(n1C)[C@H](C(=O)[O-])N(C)C2 74244838 572472930 /nfs/dbraw/zinc/47/29/30/572472930.db2.gz DIBFKTBFLVRVEJ-MRVPVSSYSA-N -1 0 195.222 0.300 10 0 ACAERM CC(C)Cn1ncnc1CC(=O)[O-] 83978464 572472944 /nfs/dbraw/zinc/47/29/44/572472944.db2.gz USMGGIMQHFYFLK-UHFFFAOYSA-N -1 0 183.211 0.561 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2n1CCCC2 74245233 572472985 /nfs/dbraw/zinc/47/29/85/572472985.db2.gz MLUINWUJNLSSQK-SECBINFHSA-N -1 0 195.218 0.942 10 0 ACAERM C[C@@H](C(=O)[O-])c1nnc2n1CCCC2 74244962 572472990 /nfs/dbraw/zinc/47/29/90/572472990.db2.gz MHEAWRSWFCQYCJ-ZCFIWIBFSA-N -1 0 195.222 0.803 10 0 ACAERM CCn1ncnc1C[C@@H](C)C(=O)[O-] 83980237 572475158 /nfs/dbraw/zinc/47/51/58/572475158.db2.gz UHVAEDRPLDOXPN-ZCFIWIBFSA-N -1 0 183.211 0.561 10 0 ACAERM C[C@](O)(CCc1cccnc1)C(=O)[O-] 74245192 572473202 /nfs/dbraw/zinc/47/32/02/572473202.db2.gz NVGWQZQFFBESJC-JTQLQIEISA-N -1 0 195.218 0.850 10 0 ACAERM O=C([O-])[C@@H](O)c1ccn2c1CCCC2 74245235 572473340 /nfs/dbraw/zinc/47/33/40/572473340.db2.gz RTDPMXSPSKCKIH-VIFPVBQESA-N -1 0 195.218 0.942 10 0 ACAERM CC(C)Cn1ncnc1CCC(=O)[O-] 83980228 572473461 /nfs/dbraw/zinc/47/34/61/572473461.db2.gz FAYNCGNACUIWOH-UHFFFAOYSA-N -1 0 197.238 0.951 10 0 ACAERM CCOC(=O)[C@H]1C=C(C(=O)[O-])N[C@@H]1C 238260548 572473513 /nfs/dbraw/zinc/47/35/13/572473513.db2.gz OUWCGTFIXYQOBR-RITPCOANSA-N -1 0 199.206 0.126 10 0 ACAERM CCn1ncnc1C[C@H](C)C(=O)[O-] 83980238 572473520 /nfs/dbraw/zinc/47/35/20/572473520.db2.gz UHVAEDRPLDOXPN-LURJTMIESA-N -1 0 183.211 0.561 10 0 ACAERM CC(C)[C@H](C(=O)[O-])c1ccnc(N)n1 74244999 572473529 /nfs/dbraw/zinc/47/35/29/572473529.db2.gz NRWZUKOIVZDDTF-ZETCQYMHSA-N -1 0 195.222 0.883 10 0 ACAERM Cn1ccc2c1CCC[C@]2(O)C(=O)[O-] 74245194 572473643 /nfs/dbraw/zinc/47/36/43/572473643.db2.gz RTFFUASOUXCUTO-SNVBAGLBSA-N -1 0 195.218 0.634 10 0 ACAERM CC(C)n1ncnc1CNCC(=O)[O-] 83980046 572473664 /nfs/dbraw/zinc/47/36/64/572473664.db2.gz UAWPQDKSBDABLP-UHFFFAOYSA-N -1 0 198.226 0.033 10 0 ACAERM C[C@H](C(=O)[O-])c1nnc2n1CCCC2 74244960 572473999 /nfs/dbraw/zinc/47/39/99/572473999.db2.gz MHEAWRSWFCQYCJ-LURJTMIESA-N -1 0 195.222 0.803 10 0 ACAERM Cc1cnc([C@@H](C(=O)[O-])N(C)C)cn1 74244724 572474121 /nfs/dbraw/zinc/47/41/21/572474121.db2.gz OOBFQTSYDFQJCT-QMMMGPOBSA-N -1 0 195.222 0.472 10 0 ACAERM Nc1cn([C@@H]2CCC[C@H]2C(=O)[O-])cn1 74244892 572474129 /nfs/dbraw/zinc/47/41/29/572474129.db2.gz NCXJITKIIALYTM-RNFRBKRXSA-N -1 0 195.222 0.891 10 0 ACAERM CCOC(=O)[C@@H](O)[C@H](CC)C(=O)[O-] 238258842 572474165 /nfs/dbraw/zinc/47/41/65/572474165.db2.gz YBVXRAOXHJKPCQ-WDSKDSINSA-N -1 0 190.195 0.021 10 0 ACAERM O=C([O-])[C@@H](c1cc[nH]n1)N1CCCC1 74244722 572474205 /nfs/dbraw/zinc/47/42/05/572474205.db2.gz VAOQMCHARIDDQL-MRVPVSSYSA-N -1 0 195.222 0.631 10 0 ACAERM CCOC(=O)[C@H]1C=C(C(=O)[O-])N[C@H]1C 238260556 572474278 /nfs/dbraw/zinc/47/42/78/572474278.db2.gz OUWCGTFIXYQOBR-WDSKDSINSA-N -1 0 199.206 0.126 10 0 ACAERM CN1N=N[C@@H]2CC[C@@H](C(=O)[O-])C[C@@H]21 250556146 572474349 /nfs/dbraw/zinc/47/43/49/572474349.db2.gz BDJCHSAFEDCNIV-QYNIQEEDSA-N -1 0 183.211 0.921 10 0 ACAERM CC[C@H](Cc1ncnn1CC)C(=O)[O-] 83980268 572474352 /nfs/dbraw/zinc/47/43/52/572474352.db2.gz KSROVWWZWJVNDX-SSDOTTSWSA-N -1 0 197.238 0.951 10 0 ACAERM CCn1ncnc1CC(C)(C)C(=O)[O-] 83980334 572474386 /nfs/dbraw/zinc/47/43/86/572474386.db2.gz LBCWRMLFVAWBCK-UHFFFAOYSA-N -1 0 197.238 0.951 10 0 ACAERM CC(C)n1ncnc1CCC(=O)[O-] 83980225 572474394 /nfs/dbraw/zinc/47/43/94/572474394.db2.gz QENJDOLUQBDBGC-UHFFFAOYSA-N -1 0 183.211 0.876 10 0 ACAERM O=C([O-])[C@H](c1cc[nH]n1)N1CCCC1 74244721 572474420 /nfs/dbraw/zinc/47/44/20/572474420.db2.gz VAOQMCHARIDDQL-QMMMGPOBSA-N -1 0 195.222 0.631 10 0 ACAERM CCc1nnc2n1[C@H](C(=O)[O-])CCC2 74244953 572474654 /nfs/dbraw/zinc/47/46/54/572474654.db2.gz YKWJFXRWRBTLAH-LURJTMIESA-N -1 0 195.222 0.803 10 0 ACAERM Cc1[nH+]c(N)[nH]c1[C@@H](C(=O)[O-])C1CC1 74244836 572474660 /nfs/dbraw/zinc/47/46/60/572474660.db2.gz SDBRVIOMOYZBGG-LURJTMIESA-N -1 0 195.222 0.879 10 0 ACAERM CCOC(=O)[C@@](C)(Cl)C(=O)[O-] 34101842 572474672 /nfs/dbraw/zinc/47/46/72/572474672.db2.gz NDRQHYAYHBJKGE-LURJTMIESA-N -1 0 180.587 0.632 10 0 ACAERM CCCn1ncnc1CCC(=O)[O-] 83980232 572474713 /nfs/dbraw/zinc/47/47/13/572474713.db2.gz GBRYGSZWZHSMKS-UHFFFAOYSA-N -1 0 183.211 0.705 10 0 ACAERM CCOC(=O)[C@H](O)[C@H](CC)C(=O)[O-] 238259135 572474729 /nfs/dbraw/zinc/47/47/29/572474729.db2.gz YBVXRAOXHJKPCQ-NTSWFWBYSA-N -1 0 190.195 0.021 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])c1ccnc(N)n1 74245001 572474748 /nfs/dbraw/zinc/47/47/48/572474748.db2.gz NRWZUKOIVZDDTF-SSDOTTSWSA-N -1 0 195.222 0.883 10 0 ACAERM O=C([O-])[C@H](O)c1ccn2c1CCCC2 74245238 572474841 /nfs/dbraw/zinc/47/48/41/572474841.db2.gz RTDPMXSPSKCKIH-SECBINFHSA-N -1 0 195.218 0.942 10 0 ACAERM CCOC(=O)[C@](C)(Cl)C(=O)[O-] 34101841 572474919 /nfs/dbraw/zinc/47/49/19/572474919.db2.gz NDRQHYAYHBJKGE-ZCFIWIBFSA-N -1 0 180.587 0.632 10 0 ACAERM C[NH2+]CC(=O)c1nc(C)c(C)c(=O)[n-]1 74244750 572474995 /nfs/dbraw/zinc/47/49/95/572474995.db2.gz BLABNVUDHKLSSC-UHFFFAOYSA-N -1 0 195.222 0.201 10 0 ACAERM Cc1c([C@H](O)C(=O)[O-])nc2[nH]ccn12 74245466 572475311 /nfs/dbraw/zinc/47/53/11/572475311.db2.gz JNJXGKIKWVLQDA-LURJTMIESA-N -1 0 195.178 0.089 10 0 ACAERM CC(=O)N1CCc2[nH]c(C(=O)[O-])nc21 74245472 572478489 /nfs/dbraw/zinc/47/84/89/572478489.db2.gz WIPWJPOCTLCQBK-UHFFFAOYSA-N -1 0 195.178 0.017 10 0 ACAERM C[C@@H]1Nc2ccc(C(=O)[O-])n2NC1=O 74245427 572475863 /nfs/dbraw/zinc/47/58/63/572475863.db2.gz BLTVWOPWPYLDRT-BYPYZUCNSA-N -1 0 195.178 0.070 10 0 ACAERM CN1N=N[C@@H]2CC[C@@H](C(=O)[O-])C[C@H]21 250556143 572476097 /nfs/dbraw/zinc/47/60/97/572476097.db2.gz BDJCHSAFEDCNIV-FSDSQADBSA-N -1 0 183.211 0.921 10 0 ACAERM CN1CC(C)(C)S[C@H]1C(=O)[O-] 34120367 572476206 /nfs/dbraw/zinc/47/62/06/572476206.db2.gz FGMYFYJICOEFOK-YFKPBYRVSA-N -1 0 175.253 0.854 10 0 ACAERM CCOC(=O)c1cc(=O)cc(CO)[n-]1 238259517 572476330 /nfs/dbraw/zinc/47/63/30/572476330.db2.gz NAYFGXJUEYFQMY-UHFFFAOYSA-N -1 0 197.190 0.456 10 0 ACAERM CC[C@@H](CCCC(=O)[O-])C(N)=O 238261342 572476580 /nfs/dbraw/zinc/47/65/80/572476580.db2.gz TVRCRRIIVMYBFY-LURJTMIESA-N -1 0 173.212 0.753 10 0 ACAERM COCCNc1ccc(C(=O)[O-])nc1 83983308 572476633 /nfs/dbraw/zinc/47/66/33/572476633.db2.gz XZOWTHKNYZXDON-UHFFFAOYSA-N -1 0 196.206 0.838 10 0 ACAERM CN1CC(C)(C)S[C@@H]1C(=O)[O-] 34120368 572476753 /nfs/dbraw/zinc/47/67/53/572476753.db2.gz FGMYFYJICOEFOK-RXMQYKEDSA-N -1 0 175.253 0.854 10 0 ACAERM CN1N=N[C@@H]2CC[C@H](C(=O)[O-])C[C@@H]21 250556149 572476964 /nfs/dbraw/zinc/47/69/64/572476964.db2.gz BDJCHSAFEDCNIV-XVMARJQXSA-N -1 0 183.211 0.921 10 0 ACAERM O=C([O-])CCCc1nc2c[nH]oc-2n1 74245434 572478956 /nfs/dbraw/zinc/47/89/56/572478956.db2.gz LUSXILZFAHMFOB-UHFFFAOYSA-N -1 0 195.178 0.958 10 0 ACAERM CC[C@@H](CCC(=O)[O-])CC(N)=O 238260844 572477017 /nfs/dbraw/zinc/47/70/17/572477017.db2.gz BSLUNOTVHFEGRH-LURJTMIESA-N -1 0 173.212 0.753 10 0 ACAERM CC(C)[C@H]1CC(=O)N(CCC(=O)[O-])C1 83983800 572477285 /nfs/dbraw/zinc/47/72/85/572477285.db2.gz RWIMVQWELIENPG-QMMMGPOBSA-N -1 0 199.250 0.966 10 0 ACAERM Cc1cc(Cn2nn[n-]c2=S)no1 44726765 572477648 /nfs/dbraw/zinc/47/76/48/572477648.db2.gz NREIONDQDPOKLT-UHFFFAOYSA-N -1 0 197.223 0.307 10 0 ACAERM CC(C)[C@@H]1CC(=O)N(CCC(=O)[O-])C1 83983799 572477832 /nfs/dbraw/zinc/47/78/32/572477832.db2.gz RWIMVQWELIENPG-MRVPVSSYSA-N -1 0 199.250 0.966 10 0 ACAERM CN1N=N[C@@H]2CC[C@H](C(=O)[O-])C[C@H]21 250556147 572478101 /nfs/dbraw/zinc/47/81/01/572478101.db2.gz BDJCHSAFEDCNIV-RRKCRQDMSA-N -1 0 183.211 0.921 10 0 ACAERM COc1[nH]n(C)c2nc(C(=O)[O-])cc1-2 74245458 572478201 /nfs/dbraw/zinc/47/82/01/572478201.db2.gz HROHHWDIZFWHMZ-UHFFFAOYSA-N -1 0 195.178 0.608 10 0 ACAERM CC(=O)N1CCc2[nH]nc(C(=O)[O-])c21 74245464 572478250 /nfs/dbraw/zinc/47/82/50/572478250.db2.gz CKUOEXKWVUYHIH-UHFFFAOYSA-N -1 0 195.178 0.017 10 0 ACAERM Cc1c([C@@H](O)C(=O)[O-])nc2[nH]ccn12 74245467 572478565 /nfs/dbraw/zinc/47/85/65/572478565.db2.gz JNJXGKIKWVLQDA-ZCFIWIBFSA-N -1 0 195.178 0.089 10 0 ACAERM C[C@H]1Nc2ccc(C(=O)[O-])n2NC1=O 74245426 572479069 /nfs/dbraw/zinc/47/90/69/572479069.db2.gz BLTVWOPWPYLDRT-SCSAIBSYSA-N -1 0 195.178 0.070 10 0 ACAERM Cc1ccc2c(c1)C(=O)[N-]C(=O)CO2 141478610 572479097 /nfs/dbraw/zinc/47/90/97/572479097.db2.gz OLAZAMDYAXVFOR-UHFFFAOYSA-N -1 0 191.186 0.644 10 0 ACAERM O=C([O-])CNNc1ccccc1 141431441 572479387 /nfs/dbraw/zinc/47/93/87/572479387.db2.gz BJBJOJOOSCOIJG-UHFFFAOYSA-N -1 0 166.180 0.688 10 0 ACAERM CCC[C@H](O)[C@@H](SC)C(=O)[O-] 238263847 572482360 /nfs/dbraw/zinc/48/23/60/572482360.db2.gz JVGCELSATPHXMS-NTSWFWBYSA-N -1 0 178.253 0.964 10 0 ACAERM COC[C@H](C)Cc1n[n-]c(=O)o1 87438961 572480542 /nfs/dbraw/zinc/48/05/42/572480542.db2.gz HJWUPEOZYORRFF-RXMQYKEDSA-N -1 0 172.184 0.188 10 0 ACAERM CO[C@H]1CCCN1C(=O)[O-] 118877236 572481343 /nfs/dbraw/zinc/48/13/43/572481343.db2.gz JPSMHTINHFWJTJ-YFKPBYRVSA-N -1 0 145.158 0.733 10 0 ACAERM CON[C@@H](C(=O)[O-])C1CC1 234749361 572482136 /nfs/dbraw/zinc/48/21/36/572482136.db2.gz MUBOCANSYJYIPD-RXMQYKEDSA-N -1 0 145.158 0.001 10 0 ACAERM O=C([O-])COc1coccc1=O 141302074 572482199 /nfs/dbraw/zinc/48/21/99/572482199.db2.gz KXWVZZCGKGDQLN-UHFFFAOYSA-N -1 0 170.120 0.103 10 0 ACAERM CCC[C@H](O)[C@@H](O)CCCC(=O)[O-] 238263729 572482423 /nfs/dbraw/zinc/48/24/23/572482423.db2.gz FMNDCLIMAUKZBM-YUMQZZPRSA-N -1 0 190.239 0.763 10 0 ACAERM CCC[C@H](O)CC(=O)C(=O)[O-] 238261448 572482536 /nfs/dbraw/zinc/48/25/36/572482536.db2.gz CXVPLYZTFFPNOU-YFKPBYRVSA-N -1 0 160.169 0.191 10 0 ACAERM COC(=O)N=c1[n-]nc(N)s1 141344346 572482583 /nfs/dbraw/zinc/48/25/83/572482583.db2.gz KQIBXYPPKGLFCY-UHFFFAOYSA-N -1 0 174.185 0.299 10 0 ACAERM CCO[C@H](C(=O)[O-])[C@@H]1CCC(=O)O1 238261614 572482947 /nfs/dbraw/zinc/48/29/47/572482947.db2.gz VQRDEXXMTFMSQF-FSPLSTOPSA-N -1 0 188.179 0.182 10 0 ACAERM COCCCc1ocnc1C(=O)[O-] 87438311 572482975 /nfs/dbraw/zinc/48/29/75/572482975.db2.gz NIUGEHNEHBTEEE-UHFFFAOYSA-N -1 0 185.179 0.952 10 0 ACAERM COCCCc1nc(C(=O)[O-])co1 87438504 572483135 /nfs/dbraw/zinc/48/31/35/572483135.db2.gz UDIFYIJMCQZXSE-UHFFFAOYSA-N -1 0 185.179 0.952 10 0 ACAERM COC[C@@H](C)Cc1n[n-]c(=O)o1 87438959 572483455 /nfs/dbraw/zinc/48/34/55/572483455.db2.gz HJWUPEOZYORRFF-YFKPBYRVSA-N -1 0 172.184 0.188 10 0 ACAERM Nc1ccccc1-c1nncn1O 141362699 572483501 /nfs/dbraw/zinc/48/35/01/572483501.db2.gz CWLZVWCWIXSCKD-UHFFFAOYSA-N -1 0 176.179 0.765 10 0 ACAERM CCO[C@H](C(=O)[O-])[C@H]1CCC(=O)O1 238261794 572483609 /nfs/dbraw/zinc/48/36/09/572483609.db2.gz VQRDEXXMTFMSQF-VDTYLAMSSA-N -1 0 188.179 0.182 10 0 ACAERM CCCSCC[C@H](O)C(=O)[O-] 114458282 572483757 /nfs/dbraw/zinc/48/37/57/572483757.db2.gz GTLFTWXBAIDDSM-LURJTMIESA-N -1 0 178.253 0.965 10 0 ACAERM CO[C@@H]1CCCN1C(=O)[O-] 118877234 572483816 /nfs/dbraw/zinc/48/38/16/572483816.db2.gz JPSMHTINHFWJTJ-RXMQYKEDSA-N -1 0 145.158 0.733 10 0 ACAERM CCN(C)C(=O)c1[nH]cnc1C(=O)[O-] 84021706 572484021 /nfs/dbraw/zinc/48/40/21/572484021.db2.gz WFXJBNFHNNHIHV-UHFFFAOYSA-N -1 0 197.194 0.200 10 0 ACAERM O=c1[nH]c2cnoc2cc1[O-] 141476883 572484045 /nfs/dbraw/zinc/48/40/45/572484045.db2.gz LSPHMXIFQAMBEP-UHFFFAOYSA-N -1 0 152.109 0.222 10 0 ACAERM CCOCC(C)(C(=O)[O-])C(=O)[O-] 238261543 572484294 /nfs/dbraw/zinc/48/42/94/572484294.db2.gz RREXRSGZLDLPLH-UHFFFAOYSA-N -1 0 176.168 0.198 10 0 ACAERM C[C@H]1CC(=O)O[C@H]1CC(=O)[O-] 141327586 572484346 /nfs/dbraw/zinc/48/43/46/572484346.db2.gz AKAAIVYNFKTNKY-WHFBIAKZSA-N -1 0 158.153 0.413 10 0 ACAERM CCOCCCCC(=O)C(=O)[O-] 238264047 572484542 /nfs/dbraw/zinc/48/45/42/572484542.db2.gz GFMVIKFKGHKOOM-UHFFFAOYSA-N -1 0 174.196 0.847 10 0 ACAERM COCCOCS[C@@H](C)C(=O)[O-] 308040746 572485120 /nfs/dbraw/zinc/48/51/20/572485120.db2.gz NHMNYLFUHDVHTK-LURJTMIESA-N -1 0 194.252 0.813 10 0 ACAERM CN1C(=O)C[C@@H]2C[C@@H](C(=O)[O-])CC[C@@H]21 250581036 572485316 /nfs/dbraw/zinc/48/53/16/572485316.db2.gz FZROKSVBJBCMPH-FXQIFTODSA-N -1 0 197.234 0.718 10 0 ACAERM COC(=O)CNCCCCC(=O)[O-] 90514343 572486109 /nfs/dbraw/zinc/48/61/09/572486109.db2.gz COQADEQOEAARDF-UHFFFAOYSA-N -1 0 189.211 0.004 10 0 ACAERM CN1N=N[C@@H]2C[C@@H](C(=O)[O-])CC[C@@H]21 250592239 572486174 /nfs/dbraw/zinc/48/61/74/572486174.db2.gz HSTQDHWIDBVXLH-XVMARJQXSA-N -1 0 183.211 0.921 10 0 ACAERM CN1C(=O)C[C@@H]2C[C@@H](C(=O)[O-])CC[C@H]21 250581031 572486178 /nfs/dbraw/zinc/48/61/78/572486178.db2.gz FZROKSVBJBCMPH-BIIVOSGPSA-N -1 0 197.234 0.718 10 0 ACAERM CN1N=N[C@@H]2C[C@@H](C(=O)[O-])CC[C@H]21 250592238 572486184 /nfs/dbraw/zinc/48/61/84/572486184.db2.gz HSTQDHWIDBVXLH-RRKCRQDMSA-N -1 0 183.211 0.921 10 0 ACAERM CN1N=N[C@@H]2C[C@H](C(=O)[O-])CC[C@H]21 250592236 572486421 /nfs/dbraw/zinc/48/64/21/572486421.db2.gz HSTQDHWIDBVXLH-FSDSQADBSA-N -1 0 183.211 0.921 10 0 ACAERM CCOCc1noc(CC(=O)[O-])n1 84062542 572486481 /nfs/dbraw/zinc/48/64/81/572486481.db2.gz OCDXXNGQZWEFIO-UHFFFAOYSA-N -1 0 186.167 0.233 10 0 ACAERM CCOCCCC[C@@H](O)C(=O)[O-] 238264598 572486715 /nfs/dbraw/zinc/48/67/15/572486715.db2.gz LHWCOILCJKKULS-SSDOTTSWSA-N -1 0 176.212 0.639 10 0 ACAERM CCOCCCC[C@H](O)C(=O)[O-] 238264653 572486724 /nfs/dbraw/zinc/48/67/24/572486724.db2.gz LHWCOILCJKKULS-ZETCQYMHSA-N -1 0 176.212 0.639 10 0 ACAERM CCC[C@H](O)[C@H](O)CCCC(=O)[O-] 238264835 572486860 /nfs/dbraw/zinc/48/68/60/572486860.db2.gz FMNDCLIMAUKZBM-JGVFFNPUSA-N -1 0 190.239 0.763 10 0 ACAERM CCC[C@H](O)CCCS(=O)(=O)[O-] 238262074 572487094 /nfs/dbraw/zinc/48/70/94/572487094.db2.gz OZDXQGZDHLSGMN-ZETCQYMHSA-N -1 0 196.268 0.815 10 0 ACAERM CN1C(=O)C[C@@H]2C[C@H](C(=O)[O-])CC[C@@H]21 250581034 572487166 /nfs/dbraw/zinc/48/71/66/572487166.db2.gz FZROKSVBJBCMPH-CSMHCCOUSA-N -1 0 197.234 0.718 10 0 ACAERM CN1N=N[C@@H]2C[C@H](C(=O)[O-])CC[C@@H]21 250592237 572487609 /nfs/dbraw/zinc/48/76/09/572487609.db2.gz HSTQDHWIDBVXLH-QYNIQEEDSA-N -1 0 183.211 0.921 10 0 ACAERM COCCOCS[C@H](C)C(=O)[O-] 308040747 572487786 /nfs/dbraw/zinc/48/77/86/572487786.db2.gz NHMNYLFUHDVHTK-ZCFIWIBFSA-N -1 0 194.252 0.813 10 0 ACAERM CCC[C@H](O)[C@H](SC)C(=O)[O-] 238264927 572487894 /nfs/dbraw/zinc/48/78/94/572487894.db2.gz JVGCELSATPHXMS-WDSKDSINSA-N -1 0 178.253 0.964 10 0 ACAERM CN1C(=O)C[C@@H]2C[C@H](C(=O)[O-])CC[C@H]21 250581040 572487940 /nfs/dbraw/zinc/48/79/40/572487940.db2.gz FZROKSVBJBCMPH-GJMOJQLCSA-N -1 0 197.234 0.718 10 0 ACAERM CCCCc1cc(=O)n(C(N)=O)[n-]1 238261843 572488572 /nfs/dbraw/zinc/48/85/72/572488572.db2.gz WLHRMJBPNYWJSU-UHFFFAOYSA-N -1 0 183.211 0.446 10 0 ACAERM CCOc1cc(CC(=O)[O-])on1 238264347 572488716 /nfs/dbraw/zinc/48/87/16/572488716.db2.gz CEPWCFHFXYSIDP-UHFFFAOYSA-N -1 0 171.152 0.700 10 0 ACAERM CCc1nc(CC)n(CC(=O)[O-])n1 84065570 572488855 /nfs/dbraw/zinc/48/88/55/572488855.db2.gz HLDTTXGITVUWES-UHFFFAOYSA-N -1 0 183.211 0.488 10 0 ACAERM CC[C@H]1C[C@]1(C(=O)[O-])C(=O)OC 238267418 572489097 /nfs/dbraw/zinc/48/90/97/572489097.db2.gz PJSZLFVJKMKLIZ-XNCJUZBTSA-N -1 0 172.180 0.660 10 0 ACAERM CC(C)Cn1nncc1C(=O)[O-] 62300465 572490160 /nfs/dbraw/zinc/49/01/60/572490160.db2.gz KZDFCUDIZJHDFO-UHFFFAOYSA-N -1 0 169.184 0.632 10 0 ACAERM COC[C@H](C(=O)[O-])[S@@](=O)C(C)C 232395354 572490370 /nfs/dbraw/zinc/49/03/70/572490370.db2.gz JENILPJRRQWQHZ-INWYIAFRSA-N -1 0 194.252 0.243 10 0 ACAERM COc1cccnc1[C@H](O)C(=O)[O-] 235084706 572490521 /nfs/dbraw/zinc/49/05/21/572490521.db2.gz YEPIEDZYDSGBEZ-ZETCQYMHSA-N -1 0 183.163 0.208 10 0 ACAERM CON[C@H](C(=O)[O-])C1CC1 234746310 572491238 /nfs/dbraw/zinc/49/12/38/572491238.db2.gz MUBOCANSYJYIPD-YFKPBYRVSA-N -1 0 145.158 0.001 10 0 ACAERM CCOCc1nc(C(=O)[O-])c[nH]1 84065135 572491498 /nfs/dbraw/zinc/49/14/98/572491498.db2.gz XKCANJVUZHTKLT-UHFFFAOYSA-N -1 0 170.168 0.644 10 0 ACAERM CCc1nc(CC)n(CCC(=O)[O-])n1 84065568 572491560 /nfs/dbraw/zinc/49/15/60/572491560.db2.gz YPJAYVFPHOHFPQ-UHFFFAOYSA-N -1 0 197.238 0.878 10 0 ACAERM O=C([O-])CCCc1nc2c[nH][nH]c-2n1 74247049 572491579 /nfs/dbraw/zinc/49/15/79/572491579.db2.gz SREOPZNASIXGRN-UHFFFAOYSA-N -1 0 194.194 0.693 10 0 ACAERM O=C([O-])C1(c2[nH]nnc2C2CC2)CC1 74248535 572491604 /nfs/dbraw/zinc/49/16/04/572491604.db2.gz CLEZQKMXWKUOSB-UHFFFAOYSA-N -1 0 193.206 0.798 10 0 ACAERM CCOC(=O)N1CC=C[C@@H](C(=O)[O-])C1 238266007 572491671 /nfs/dbraw/zinc/49/16/71/572491671.db2.gz XNOJYLKZSLVZNX-SSDOTTSWSA-N -1 0 199.206 0.716 10 0 ACAERM Cn1cnc2c1C(=O)C[C@H](C(=O)[O-])C2 74247167 572492383 /nfs/dbraw/zinc/49/23/83/572492383.db2.gz KAGZWMDHKPSMAP-RXMQYKEDSA-N -1 0 194.190 0.250 10 0 ACAERM O=C([O-])[C@H](SCCO)C1CC1 84090966 572492507 /nfs/dbraw/zinc/49/25/07/572492507.db2.gz JBQIIPMYXUGKQJ-ZCFIWIBFSA-N -1 0 176.237 0.575 10 0 ACAERM Cc1nc2c([nH]1)C[C@@H](C(=O)[O-])CC2=O 74247170 572492803 /nfs/dbraw/zinc/49/28/03/572492803.db2.gz IEHFDTWBMROUPI-RXMQYKEDSA-N -1 0 194.190 0.548 10 0 ACAERM Cc1nc2c([nH]1)C[C@H](C(=O)[O-])CC2=O 74247169 572492905 /nfs/dbraw/zinc/49/29/05/572492905.db2.gz IEHFDTWBMROUPI-YFKPBYRVSA-N -1 0 194.190 0.548 10 0 ACAERM Cn1cnc2c1C(=O)C[C@@H](C(=O)[O-])C2 74247168 572492917 /nfs/dbraw/zinc/49/29/17/572492917.db2.gz KAGZWMDHKPSMAP-YFKPBYRVSA-N -1 0 194.190 0.250 10 0 ACAERM COC[C@@H](C)O[C@@H](C(=O)[O-])C1CC1 84090457 572493252 /nfs/dbraw/zinc/49/32/52/572493252.db2.gz HQIKGFHXAOILFK-HTRCEHHLSA-N -1 0 188.223 0.901 10 0 ACAERM COCCCO[C@@H](C(=O)[O-])C1CC1 84090131 572493389 /nfs/dbraw/zinc/49/33/89/572493389.db2.gz RAKOFGCQLKVNMM-MRVPVSSYSA-N -1 0 188.223 0.903 10 0 ACAERM COC[C@@H](C(=O)[O-])[S@](=O)C(C)C 232395356 572493690 /nfs/dbraw/zinc/49/36/90/572493690.db2.gz JENILPJRRQWQHZ-PWCHPLFNSA-N -1 0 194.252 0.243 10 0 ACAERM Cc1cncnc1C1(C(=O)[O-])COC1 74247130 572493452 /nfs/dbraw/zinc/49/34/52/572493452.db2.gz YNWIVTZHKICSEB-UHFFFAOYSA-N -1 0 194.190 0.138 10 0 ACAERM O=C([O-])[C@H](O[C@H]1CCOC1)C1CC1 84090384 572493693 /nfs/dbraw/zinc/49/36/93/572493693.db2.gz QKKHLHPIOHVKLQ-JGVFFNPUSA-N -1 0 186.207 0.655 10 0 ACAERM COCCCO[C@H](C(=O)[O-])C1CC1 84090127 572493849 /nfs/dbraw/zinc/49/38/49/572493849.db2.gz RAKOFGCQLKVNMM-QMMMGPOBSA-N -1 0 188.223 0.903 10 0 ACAERM Cc1cc(C(=O)CCC(=O)[O-])ncn1 74247183 572494454 /nfs/dbraw/zinc/49/44/54/572494454.db2.gz OIQWBEIRYKKUGO-UHFFFAOYSA-N -1 0 194.190 0.833 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2c(c1)COC2 74247228 572494501 /nfs/dbraw/zinc/49/45/01/572494501.db2.gz XYTOBMXYGZXQSA-SECBINFHSA-N -1 0 194.186 0.835 10 0 ACAERM Cc1cnnc(C(=O)CCC(=O)[O-])c1 74247179 572494525 /nfs/dbraw/zinc/49/45/25/572494525.db2.gz DWFHEFSZZOOUNW-UHFFFAOYSA-N -1 0 194.190 0.833 10 0 ACAERM COC[C@@H](C)O[C@H](C(=O)[O-])C1CC1 84090450 572494582 /nfs/dbraw/zinc/49/45/82/572494582.db2.gz HQIKGFHXAOILFK-SVRRBLITSA-N -1 0 188.223 0.901 10 0 ACAERM Cc1cc(-n2nncc2C(=O)[O-])no1 74247268 572494705 /nfs/dbraw/zinc/49/47/05/572494705.db2.gz BXNYSIJMSSQQJJ-UHFFFAOYSA-N -1 0 194.150 0.262 10 0 ACAERM O=C([O-])c1cc(C2CCC2)nc(=O)[nH]1 74247201 572494906 /nfs/dbraw/zinc/49/49/06/572494906.db2.gz BQKJGQKJXUYUBJ-UHFFFAOYSA-N -1 0 194.190 0.736 10 0 ACAERM Cc1noc(-c2cc(C(=O)[O-])n[nH]2)n1 74247273 572494999 /nfs/dbraw/zinc/49/49/99/572494999.db2.gz GNSFLRSYJDOKIG-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM COC[C@H](C)O[C@H](C(=O)[O-])C1CC1 84090448 572494946 /nfs/dbraw/zinc/49/49/46/572494946.db2.gz HQIKGFHXAOILFK-XPUUQOCRSA-N -1 0 188.223 0.901 10 0 ACAERM COC[C@H](C)O[C@@H](C(=O)[O-])C1CC1 84090453 572494951 /nfs/dbraw/zinc/49/49/51/572494951.db2.gz HQIKGFHXAOILFK-POYBYMJQSA-N -1 0 188.223 0.901 10 0 ACAERM Cn1cncc1-c1nonc1C(=O)[O-] 74247284 572494971 /nfs/dbraw/zinc/49/49/71/572494971.db2.gz GLROHTXSTZNOOF-UHFFFAOYSA-N -1 0 194.150 0.168 10 0 ACAERM CCOCCO[C@@H](C(=O)[O-])C1CC1 84089600 572494976 /nfs/dbraw/zinc/49/49/76/572494976.db2.gz OWCSYALRDVEAGT-MRVPVSSYSA-N -1 0 188.223 0.903 10 0 ACAERM O=C([O-])[C@H](O[C@@H]1CCOC1)C1CC1 84090380 572495041 /nfs/dbraw/zinc/49/50/41/572495041.db2.gz QKKHLHPIOHVKLQ-HTQZYQBOSA-N -1 0 186.207 0.655 10 0 ACAERM O=C([O-])[C@@H](SCCO)C1CC1 84090963 572495094 /nfs/dbraw/zinc/49/50/94/572495094.db2.gz JBQIIPMYXUGKQJ-LURJTMIESA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])[C@@H](O[C@H]1CCOC1)C1CC1 84090381 572495275 /nfs/dbraw/zinc/49/52/75/572495275.db2.gz QKKHLHPIOHVKLQ-YUMQZZPRSA-N -1 0 186.207 0.655 10 0 ACAERM Nc1cc(C(=O)[O-])nn1-c1ncco1 74247270 572495325 /nfs/dbraw/zinc/49/53/25/572495325.db2.gz VJYOUKNLTJMTHB-UHFFFAOYSA-N -1 0 194.150 0.141 10 0 ACAERM CCOCCO[C@H](C(=O)[O-])C1CC1 84089597 572495391 /nfs/dbraw/zinc/49/53/91/572495391.db2.gz OWCSYALRDVEAGT-QMMMGPOBSA-N -1 0 188.223 0.903 10 0 ACAERM Cc1ncncc1C(=O)CCC(=O)[O-] 74247180 572495544 /nfs/dbraw/zinc/49/55/44/572495544.db2.gz WNZNHSKJVALBKH-UHFFFAOYSA-N -1 0 194.190 0.833 10 0 ACAERM CONC/C=C(\C)C(=O)[O-] 307777588 572495617 /nfs/dbraw/zinc/49/56/17/572495617.db2.gz BNYKWBJWFMYUOQ-HWKANZROSA-N -1 0 145.158 0.168 10 0 ACAERM Cc1ccc(C(=O)CCC(=O)[O-])nn1 74247182 572495656 /nfs/dbraw/zinc/49/56/56/572495656.db2.gz KYZYAYQOGHBCKU-UHFFFAOYSA-N -1 0 194.190 0.833 10 0 ACAERM O=C([O-])[C@H](O)c1cc2ncncc2o1 74247340 572495843 /nfs/dbraw/zinc/49/58/43/572495843.db2.gz DLKVNQONNOEJRM-SSDOTTSWSA-N -1 0 194.146 0.341 10 0 ACAERM O=C([O-])[C@H](O)c1nc2ccncc2o1 74247336 572495887 /nfs/dbraw/zinc/49/58/87/572495887.db2.gz DEQIRVUGYGMADC-ZCFIWIBFSA-N -1 0 194.146 0.341 10 0 ACAERM Cn1cnc(-c2nonc2C(=O)[O-])c1 74247282 572496445 /nfs/dbraw/zinc/49/64/45/572496445.db2.gz LAEMCXQYSHTDAR-UHFFFAOYSA-N -1 0 194.150 0.168 10 0 ACAERM Cc1nc2c(c(=O)[nH]1)[C@@H](C(=O)[O-])CC2 74247200 572495889 /nfs/dbraw/zinc/49/58/89/572495889.db2.gz GXHGPHQBMVUZET-YFKPBYRVSA-N -1 0 194.190 0.193 10 0 ACAERM O=C([O-])[C@@H](O[C@@H]1CCOC1)C1CC1 84090376 572495952 /nfs/dbraw/zinc/49/59/52/572495952.db2.gz QKKHLHPIOHVKLQ-SFYZADRCSA-N -1 0 186.207 0.655 10 0 ACAERM COCCO[C@@H](C(=O)[O-])C1CC1 84089644 572496049 /nfs/dbraw/zinc/49/60/49/572496049.db2.gz RNRMSSDOTQRUJX-SSDOTTSWSA-N -1 0 174.196 0.513 10 0 ACAERM Cc1nc2c(c(C(=O)[O-])n1)CCOC2 74247186 572496167 /nfs/dbraw/zinc/49/61/67/572496167.db2.gz VEZYJGUQTMLFQC-UHFFFAOYSA-N -1 0 194.190 0.556 10 0 ACAERM CO[C@H](C)CN/C=C/C(=O)[O-] 234759971 572496205 /nfs/dbraw/zinc/49/62/05/572496205.db2.gz YKDWWRDPSOCJND-FCJGRKLLSA-N -1 0 159.185 0.209 10 0 ACAERM Cc1noc(-c2c[nH]c(C(=O)[O-])n2)n1 74247286 572496232 /nfs/dbraw/zinc/49/62/32/572496232.db2.gz PBEVBSVDFFPRCE-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1n[nH]nc1-c1cc(C(=O)[O-])no1 74247274 572496254 /nfs/dbraw/zinc/49/62/54/572496254.db2.gz SFCHIQZCGAOESC-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])[C@H](O)c1nc2cccnc2o1 74247342 572496345 /nfs/dbraw/zinc/49/63/45/572496345.db2.gz GXCWUBXAOJREQV-RXMQYKEDSA-N -1 0 194.146 0.341 10 0 ACAERM Cc1nc2c(c(=O)[nH]1)[C@H](C(=O)[O-])CC2 74247199 572496378 /nfs/dbraw/zinc/49/63/78/572496378.db2.gz GXHGPHQBMVUZET-RXMQYKEDSA-N -1 0 194.190 0.193 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2c(c1)COC2 74247227 572496440 /nfs/dbraw/zinc/49/64/40/572496440.db2.gz XYTOBMXYGZXQSA-VIFPVBQESA-N -1 0 194.186 0.835 10 0 ACAERM CN1Cc2[nH]c(=O)cc(C(=O)[O-])c2C1 74247204 572496450 /nfs/dbraw/zinc/49/64/50/572496450.db2.gz YOBIONASFATVMH-UHFFFAOYSA-N -1 0 194.190 0.019 10 0 ACAERM Cc1cnc(-n2nncc2C(=O)[O-])o1 74247267 572496504 /nfs/dbraw/zinc/49/65/04/572496504.db2.gz BVMLQLXSJVVXGS-UHFFFAOYSA-N -1 0 194.150 0.262 10 0 ACAERM O=C([O-])[C@H](O)c1cccc2c1CCO2 74247232 572496531 /nfs/dbraw/zinc/49/65/31/572496531.db2.gz QLWJTZQFJSYXDE-SECBINFHSA-N -1 0 194.186 0.740 10 0 ACAERM Nc1cc(C(=O)[O-])nn1-c1ccon1 74247269 572496576 /nfs/dbraw/zinc/49/65/76/572496576.db2.gz CSLZWTGZJPPAMQ-UHFFFAOYSA-N -1 0 194.150 0.141 10 0 ACAERM Cc1n[nH]cc1-c1noc(C(=O)[O-])n1 74247265 572496582 /nfs/dbraw/zinc/49/65/82/572496582.db2.gz GFYXZKQMKPECBL-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])Cn1ccc2oncc2c1=O 74247310 572496693 /nfs/dbraw/zinc/49/66/93/572496693.db2.gz VDVDUUGUYNLQAW-UHFFFAOYSA-N -1 0 194.146 0.074 10 0 ACAERM O=C([O-])[C@@H](O)c1nc2cccnc2o1 74247341 572496783 /nfs/dbraw/zinc/49/67/83/572496783.db2.gz GXCWUBXAOJREQV-YFKPBYRVSA-N -1 0 194.146 0.341 10 0 ACAERM Cc1nc(-c2cc(C(=O)[O-])no2)n[nH]1 74247275 572496947 /nfs/dbraw/zinc/49/69/47/572496947.db2.gz ONCAXQZWBSVZTL-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1cnc(C2(C(=O)[O-])COC2)cn1 74247177 572497028 /nfs/dbraw/zinc/49/70/28/572497028.db2.gz UAZIZMWIHIDZJV-UHFFFAOYSA-N -1 0 194.190 0.138 10 0 ACAERM Cn1nc(C(=O)[O-])c(-c2cc[nH]c2)n1 250621515 572497105 /nfs/dbraw/zinc/49/71/05/572497105.db2.gz OFVVCCDJYLNZGX-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cc1n[nH]cc1-c1nonc1C(=O)[O-] 74247281 572497135 /nfs/dbraw/zinc/49/71/35/572497135.db2.gz AZSHGHZJJIYYOL-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1cnoc1Cc1ncco1 74247313 572497335 /nfs/dbraw/zinc/49/73/35/572497335.db2.gz JYJKUXDEJFJAJH-UHFFFAOYSA-N -1 0 194.146 0.952 10 0 ACAERM Cc1c[nH]nc1-c1nonc1C(=O)[O-] 74247280 572497426 /nfs/dbraw/zinc/49/74/26/572497426.db2.gz CIYLNCRMSNOWGA-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1nnc(-c2nc(C(=O)[O-])c[nH]2)o1 74247261 572497474 /nfs/dbraw/zinc/49/74/74/572497474.db2.gz ORJGLQPBEYSQBP-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1cc(-c2nonc2C(=O)[O-])n[nH]1 74247285 572497484 /nfs/dbraw/zinc/49/74/84/572497484.db2.gz WLUCUYVEGOYWQJ-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1cnn([C@@H](C)CC(=O)[O-])c(=O)c1 235092962 572498143 /nfs/dbraw/zinc/49/81/43/572498143.db2.gz QNRLZWQCLIQKCJ-ZETCQYMHSA-N -1 0 196.206 0.587 10 0 ACAERM Cc1coc(-n2nncc2C(=O)[O-])n1 74247266 572497613 /nfs/dbraw/zinc/49/76/13/572497613.db2.gz GUVPQKBZIHBGJM-UHFFFAOYSA-N -1 0 194.150 0.262 10 0 ACAERM O=C([O-])[C@H](O)c1nc2cnccc2o1 74247338 572497702 /nfs/dbraw/zinc/49/77/02/572497702.db2.gz KQKXCHKPPNSHMZ-ZCFIWIBFSA-N -1 0 194.146 0.341 10 0 ACAERM O=C([O-])[C@@H](O)c1nc2cnccc2o1 74247337 572497714 /nfs/dbraw/zinc/49/77/14/572497714.db2.gz KQKXCHKPPNSHMZ-LURJTMIESA-N -1 0 194.146 0.341 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc2c1CCO2 74247231 572497920 /nfs/dbraw/zinc/49/79/20/572497920.db2.gz QLWJTZQFJSYXDE-VIFPVBQESA-N -1 0 194.186 0.740 10 0 ACAERM CC[C@@H](C)[C@@H](NC(C)=O)C(=O)[S-] 238271176 572497941 /nfs/dbraw/zinc/49/79/41/572497941.db2.gz HPGIJLPTYVNTDU-IYSWYEEDSA-N -1 0 189.280 0.994 10 0 ACAERM CCOC([O-])=NC(=O)OCC(C)=O 238271482 572497978 /nfs/dbraw/zinc/49/79/78/572497978.db2.gz JPPJXZZCBLKYEL-UHFFFAOYSA-N -1 0 189.167 0.458 10 0 ACAERM CCS(=O)(=O)[C@@H](C(=O)[O-])C1CC1 84091764 572498120 /nfs/dbraw/zinc/49/81/20/572498120.db2.gz FBNOJGVSVPMXDT-ZCFIWIBFSA-N -1 0 192.236 0.284 10 0 ACAERM Cn1nc(C(=O)[O-])c(-c2ccc[nH]2)n1 250628057 572498581 /nfs/dbraw/zinc/49/85/81/572498581.db2.gz ZAERZHNPURZWFB-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM COc1ccc(S(=O)(=O)[O-])cn1 78770783 572500307 /nfs/dbraw/zinc/50/03/07/572500307.db2.gz UTIFDECOEBNRHS-UHFFFAOYSA-N -1 0 189.192 0.337 10 0 ACAERM CC1(N/C=C\C(=O)[O-])CC1 307776690 572500087 /nfs/dbraw/zinc/50/00/87/572500087.db2.gz ANLFHEVENHLABJ-DJWKRKHSSA-N -1 0 141.170 0.727 10 0 ACAERM CO[C@H](C)OCCOCC(=O)[O-] 117246950 572500472 /nfs/dbraw/zinc/50/04/72/572500472.db2.gz UMAMAZDRZZVDGY-LURJTMIESA-N -1 0 178.184 0.097 10 0 ACAERM Cn1nnnc1-c1ccc(F)cc1[O-] 687941619 572501086 /nfs/dbraw/zinc/50/10/86/572501086.db2.gz YQTLNMVUOWQXIV-UHFFFAOYSA-N -1 0 194.169 0.722 10 0 ACAERM CO[C@@H](C)OCCOCC(=O)[O-] 117246947 572501278 /nfs/dbraw/zinc/50/12/78/572501278.db2.gz UMAMAZDRZZVDGY-ZCFIWIBFSA-N -1 0 178.184 0.097 10 0 ACAERM COC(OC)/C(C)=C\C(=O)[O-] 307776850 572502978 /nfs/dbraw/zinc/50/29/78/572502978.db2.gz QXYFGGJHUJREHP-PLNGDYQASA-N -1 0 160.169 0.636 10 0 ACAERM COCCc1nc(C)c(C(=O)[O-])o1 84122709 572503637 /nfs/dbraw/zinc/50/36/37/572503637.db2.gz DFPUNFHWSCYTDI-UHFFFAOYSA-N -1 0 185.179 0.870 10 0 ACAERM COCC[C@@](C)(C(=O)[O-])n1ccnc1 45038315 572504116 /nfs/dbraw/zinc/50/41/16/572504116.db2.gz CHEUDBCQYCDZLZ-VIFPVBQESA-N -1 0 198.222 0.719 10 0 ACAERM CC[C@@H](O)[NH2+][C@@H](C(=O)[O-])C(C)C 238273367 572504230 /nfs/dbraw/zinc/50/42/30/572504230.db2.gz BARSDVYINPACSO-RNFRBKRXSA-N -1 0 175.228 0.414 10 0 ACAERM CCOC(=O)/C=C\CCC(=O)[O-] 207708547 572504343 /nfs/dbraw/zinc/50/43/43/572504343.db2.gz ROSKPBNEMSMJAC-XQRVVYSFSA-N -1 0 172.180 0.971 10 0 ACAERM CCC[C@@H]1C[C@]1(NC=O)C(=O)[O-] 238276232 572505546 /nfs/dbraw/zinc/50/55/46/572505546.db2.gz OHQLWOFKDWUHGY-HTRCEHHLSA-N -1 0 171.196 0.376 10 0 ACAERM Cc1cc(Cn2nn[n-]c2=S)on1 45006022 572505604 /nfs/dbraw/zinc/50/56/04/572505604.db2.gz XUXNWLNJGRNTAI-UHFFFAOYSA-N -1 0 197.223 0.307 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H](C)C(=O)OC 238275680 572505637 /nfs/dbraw/zinc/50/56/37/572505637.db2.gz KVTGYGRLXFJIGM-PHDIDXHHSA-N -1 0 174.196 0.906 10 0 ACAERM CCO[C@@](O)(C(=O)[O-])C(F)(F)F 238276825 572505996 /nfs/dbraw/zinc/50/59/96/572505996.db2.gz FMLWNJCVDZDWTL-BYPYZUCNSA-N -1 0 188.101 0.358 10 0 ACAERM CCSC(=O)N(C)CC(=O)[O-] 238275453 572506440 /nfs/dbraw/zinc/50/64/40/572506440.db2.gz YMFZUWYBBSJZFD-UHFFFAOYSA-N -1 0 177.225 0.876 10 0 ACAERM CC(=O)CC/C=C/C(=O)[O-] 62715465 572506452 /nfs/dbraw/zinc/50/64/52/572506452.db2.gz SPBQWHPKNVUQLO-HWKANZROSA-N -1 0 142.154 0.996 10 0 ACAERM CC[C@H](C)[C@](CC)(C(N)=O)C(=O)[O-] 238276657 572506876 /nfs/dbraw/zinc/50/68/76/572506876.db2.gz ACBVCSUXOLXDIZ-IMTBSYHQSA-N -1 0 187.239 0.999 10 0 ACAERM CC1(C)C(=O)O[C@@H]1C(=O)[O-] 62715503 572506941 /nfs/dbraw/zinc/50/69/41/572506941.db2.gz DKZPGRSLLXYEMK-GSVOUGTGSA-N -1 0 144.126 0.023 10 0 ACAERM CCOCCOc1nc(C)cc(=O)[n-]1 238277593 572507014 /nfs/dbraw/zinc/50/70/14/572507014.db2.gz BSPKQHQKVFSBID-UHFFFAOYSA-N -1 0 198.222 0.494 10 0 ACAERM CC[C@](C)(CC(N)=O)CC(=O)[O-] 238276285 572507089 /nfs/dbraw/zinc/50/70/89/572507089.db2.gz DHVOXBRDZHJNKU-MRVPVSSYSA-N -1 0 173.212 0.753 10 0 ACAERM CC/C(=C\C[N@@H+]1CC[C@@H](O)C1)C(=O)[O-] 84211327 572507379 /nfs/dbraw/zinc/50/73/79/572507379.db2.gz NHTACOBMRUJZAF-QZGLAHODSA-N -1 0 199.250 0.474 10 0 ACAERM Cn1cncc1-c1c[nH]c(C(=O)[O-])n1 74270876 572509976 /nfs/dbraw/zinc/50/99/76/572509976.db2.gz CYLDKJKVWKLPKU-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM CC[C@@]1(CCC(=O)[O-])CCO[C@H]1O 238276478 572507765 /nfs/dbraw/zinc/50/77/65/572507765.db2.gz WLMICLUFQUNNIQ-RKDXNWHRSA-N -1 0 188.223 0.986 10 0 ACAERM CCOC(=O)NO[C@H](C)C(=O)[O-] 238278002 572508550 /nfs/dbraw/zinc/50/85/50/572508550.db2.gz YHMMCALOPHSXOF-SCSAIBSYSA-N -1 0 177.156 0.137 10 0 ACAERM O=C([O-])Cn1cnc(-c2cc[nH]n2)c1 74270834 572510393 /nfs/dbraw/zinc/51/03/93/572510393.db2.gz UOAOBZCONKXGQD-UHFFFAOYSA-N -1 0 192.178 0.358 10 0 ACAERM CC/C(=C\C[N@@H+]1CC[C@H](O)C1)C(=O)[O-] 84211326 572509029 /nfs/dbraw/zinc/50/90/29/572509029.db2.gz NHTACOBMRUJZAF-IPQKIJNHSA-N -1 0 199.250 0.474 10 0 ACAERM CCOC(=O)c1n[nH]c(C)c1C(=O)[O-] 238278106 572509135 /nfs/dbraw/zinc/50/91/35/572509135.db2.gz MCUDJFHTKIIMJC-UHFFFAOYSA-N -1 0 198.178 0.593 10 0 ACAERM Cc1nc(C(=O)[O-])[nH]c1-n1ccnc1 74270804 572509223 /nfs/dbraw/zinc/50/92/23/572509223.db2.gz JWKAIIOYYMTDDL-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM CCOC(=O)NCc1cc(=O)[n-]o1 238276988 572509259 /nfs/dbraw/zinc/50/92/59/572509259.db2.gz HSTQEBGBTQZUIS-UHFFFAOYSA-N -1 0 186.167 0.626 10 0 ACAERM CC[C@@H](CC(=O)[O-])SCCO 62766153 572509349 /nfs/dbraw/zinc/50/93/49/572509349.db2.gz VDQXDQDLPFUWGM-LURJTMIESA-N -1 0 178.253 0.965 10 0 ACAERM CC/C(=C\C[N@H+](C)CCO)C(=O)[O-] 84211177 572509378 /nfs/dbraw/zinc/50/93/78/572509378.db2.gz JOXHDGZDMDIROM-XBXARRHUSA-N -1 0 187.239 0.332 10 0 ACAERM CCO[C@@H](CSC)C(=O)[O-] 62766703 572509410 /nfs/dbraw/zinc/50/94/10/572509410.db2.gz MPFIBEQGVFAMEF-YFKPBYRVSA-N -1 0 164.226 0.839 10 0 ACAERM Cn1nccc1-c1c[nH]c(C(=O)[O-])n1 74270874 572509520 /nfs/dbraw/zinc/50/95/20/572509520.db2.gz CBQTUJRCGNDUJO-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cc1n[nH]cc1-c1c[nH]c(C(=O)[O-])n1 74270761 572509543 /nfs/dbraw/zinc/50/95/43/572509543.db2.gz RIFAOWAVGBQLIO-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cc1c[nH]c(-c2c[nH]c(C(=O)[O-])n2)n1 74270878 572509590 /nfs/dbraw/zinc/50/95/90/572509590.db2.gz BDMNSWRTNZVQGV-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cc1ncncc1-c1o[nH]c(=O)c1N 74270806 572509650 /nfs/dbraw/zinc/50/96/50/572509650.db2.gz OVHORAMNKJYOAK-UHFFFAOYSA-N -1 0 192.178 0.728 10 0 ACAERM CCCCn1nnc(CC(=O)[O-])n1 238277933 572509687 /nfs/dbraw/zinc/50/96/87/572509687.db2.gz SEZXZRTUDLVDQU-UHFFFAOYSA-N -1 0 184.199 0.100 10 0 ACAERM Cc1c([O-])c(C=O)nn1-c1cn[nH]c1 74270860 572509916 /nfs/dbraw/zinc/50/99/16/572509916.db2.gz KFRFDYSFNTUXJF-UHFFFAOYSA-N -1 0 192.178 0.422 10 0 ACAERM Cc1cc(-n2[n-]c(C=O)cc2=O)n[nH]1 74270908 572509748 /nfs/dbraw/zinc/50/97/48/572509748.db2.gz QQSDBUDCNSQIGQ-UHFFFAOYSA-N -1 0 192.178 0.010 10 0 ACAERM Cc1cc(-c2n[nH]cc2C(=O)[O-])n[nH]1 74270775 572509810 /nfs/dbraw/zinc/50/98/10/572509810.db2.gz UYHRDXMQFSEEOE-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])[C@H](O)c1c[nH]c2ncccc12 74271047 572509951 /nfs/dbraw/zinc/50/99/51/572509951.db2.gz SLFNIMITGROMKP-SSDOTTSWSA-N -1 0 192.174 0.681 10 0 ACAERM Cc1cc(-c2o[nH]c(=O)c2N)ncn1 74270808 572512243 /nfs/dbraw/zinc/51/22/43/572512243.db2.gz CNVRSNUBSUEKDY-UHFFFAOYSA-N -1 0 192.178 0.728 10 0 ACAERM CCOC(=O)NO[C@@H](C)C(=O)[O-] 238277924 572510200 /nfs/dbraw/zinc/51/02/00/572510200.db2.gz YHMMCALOPHSXOF-BYPYZUCNSA-N -1 0 177.156 0.137 10 0 ACAERM Cc1cc(-n2ncc([O-])c2C=O)n[nH]1 74270857 572510305 /nfs/dbraw/zinc/51/03/05/572510305.db2.gz RNQRWOMMKYZWKS-UHFFFAOYSA-N -1 0 192.178 0.422 10 0 ACAERM Cc1cc2nnc(C)n2c(C(=O)[O-])n1 74270736 572510475 /nfs/dbraw/zinc/51/04/75/572510475.db2.gz ZQBHPJPUJUOWQB-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM Cn1ccnc1-c1c[nH]c(C(=O)[O-])n1 74270879 572510533 /nfs/dbraw/zinc/51/05/33/572510533.db2.gz HMLUGCNNAUYVFL-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cn1cc(C(=O)[O-])c(-c2cn[nH]c2)n1 74270869 572510734 /nfs/dbraw/zinc/51/07/34/572510734.db2.gz BFJVACQKTQDQGN-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM O=C([O-])[C@H](O)c1c[nH]c2cccnc12 74270978 572510762 /nfs/dbraw/zinc/51/07/62/572510762.db2.gz FPBAYXZMFPGKCE-MRVPVSSYSA-N -1 0 192.174 0.681 10 0 ACAERM Cc1n[nH]cc1-n1[n-]c(C=O)cc1=O 74270906 572510788 /nfs/dbraw/zinc/51/07/88/572510788.db2.gz IRHSOEFDRQGFAA-UHFFFAOYSA-N -1 0 192.178 0.010 10 0 ACAERM CC(C)CN(CC(=O)[O-])C(N)=O 62742394 572510834 /nfs/dbraw/zinc/51/08/34/572510834.db2.gz LSHBYMUBLWGPFU-UHFFFAOYSA-N -1 0 174.200 0.108 10 0 ACAERM CCO[C@@H](CCOC)C(=O)[O-] 62759158 572510837 /nfs/dbraw/zinc/51/08/37/572510837.db2.gz ZTPWGXUDSCAQIT-LURJTMIESA-N -1 0 162.185 0.513 10 0 ACAERM CCOC(=O)c1ncc(C=O)[n-]1 238279676 572512999 /nfs/dbraw/zinc/51/29/99/572512999.db2.gz IWVTXSLVZUMVHA-UHFFFAOYSA-N -1 0 168.152 0.399 10 0 ACAERM Cc1n[nH]cc1-n1ncc([O-])c1C=O 74270855 572510899 /nfs/dbraw/zinc/51/08/99/572510899.db2.gz JUHCGFXOKFYJMV-UHFFFAOYSA-N -1 0 192.178 0.422 10 0 ACAERM Cc1c(C(=O)[O-])cnn1-c1cn[nH]c1 74270842 572510932 /nfs/dbraw/zinc/51/09/32/572510932.db2.gz YUYRXOYOHSJVCU-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM CCO[C@H](CSC)C(=O)[O-] 62766704 572510938 /nfs/dbraw/zinc/51/09/38/572510938.db2.gz MPFIBEQGVFAMEF-RXMQYKEDSA-N -1 0 164.226 0.839 10 0 ACAERM Cc1n[nH]cc1-c1n[nH]cc1C(=O)[O-] 74270777 572510994 /nfs/dbraw/zinc/51/09/94/572510994.db2.gz JFUBTVURXWECFN-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cn1ccc(-n2cc([O-])c(C=O)n2)n1 74270863 572511006 /nfs/dbraw/zinc/51/10/06/572511006.db2.gz WBXIHQIZUMJDQY-UHFFFAOYSA-N -1 0 192.178 0.124 10 0 ACAERM Cc1ccn(-c2nc(C(=O)[O-])c[nH]2)n1 74270852 572511015 /nfs/dbraw/zinc/51/10/15/572511015.db2.gz MXNDSRQJLAUTFN-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM CCOCC[C@H](COC)C(=O)[O-] 238280165 572511096 /nfs/dbraw/zinc/51/10/96/572511096.db2.gz KOZAHWVTHXCYPH-SSDOTTSWSA-N -1 0 176.212 0.760 10 0 ACAERM O=C([O-])Cn1cnc(-c2cn[nH]c2)c1 74270832 572511149 /nfs/dbraw/zinc/51/11/49/572511149.db2.gz FWFMAIDNKRULCI-UHFFFAOYSA-N -1 0 192.178 0.358 10 0 ACAERM Cn1nccc1-n1ncc([O-])c1C=O 74270859 572511166 /nfs/dbraw/zinc/51/11/66/572511166.db2.gz OUMZWGRUHIYIDC-UHFFFAOYSA-N -1 0 192.178 0.124 10 0 ACAERM O=C([O-])[C@@H](O)c1c[nH]c2cccnc12 74270977 572511177 /nfs/dbraw/zinc/51/11/77/572511177.db2.gz FPBAYXZMFPGKCE-QMMMGPOBSA-N -1 0 192.174 0.681 10 0 ACAERM Cc1ccn(-c2c[nH]c(C(=O)[O-])n2)n1 74270909 572511212 /nfs/dbraw/zinc/51/12/12/572511212.db2.gz IRTUXLPEVILHCA-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM Cc1ccc(-c2o[nH]c(=O)c2N)nn1 74270810 572511248 /nfs/dbraw/zinc/51/12/48/572511248.db2.gz JFDCECLNNKJXSB-UHFFFAOYSA-N -1 0 192.178 0.728 10 0 ACAERM O=C([O-])[C@H](O)c1cc2cccnc2[nH]1 74271031 572511256 /nfs/dbraw/zinc/51/12/56/572511256.db2.gz GYSYFSTXMRJQDL-SSDOTTSWSA-N -1 0 192.174 0.681 10 0 ACAERM Cc1nc(C(=O)[O-])[nH]c1-n1cccn1 74270844 572511262 /nfs/dbraw/zinc/51/12/62/572511262.db2.gz AEPOHCNAEQAMFJ-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])C(=O)OC1(C)C 62718436 572511289 /nfs/dbraw/zinc/51/12/89/572511289.db2.gz WOLUVNUZLTXKNW-UHNVWZDZSA-N -1 0 172.180 0.659 10 0 ACAERM CCO[C@@H](COCC1CC1)C(=O)[O-] 62762044 572511363 /nfs/dbraw/zinc/51/13/63/572511363.db2.gz DLJDQLZRVUVWGY-QMMMGPOBSA-N -1 0 188.223 0.903 10 0 ACAERM O=C([O-])[C@@H](O)c1cc2cccnc2[nH]1 74271029 572511621 /nfs/dbraw/zinc/51/16/21/572511621.db2.gz GYSYFSTXMRJQDL-ZETCQYMHSA-N -1 0 192.174 0.681 10 0 ACAERM Cn1ccc(-n2ncc([O-])c2C=O)n1 74270854 572511785 /nfs/dbraw/zinc/51/17/85/572511785.db2.gz ATSSMHVIVWGGPD-UHFFFAOYSA-N -1 0 192.178 0.124 10 0 ACAERM C/C=C/C=C\C(=O)[N-]S(C)(=O)=O 308044730 572511846 /nfs/dbraw/zinc/51/18/46/572511846.db2.gz OXTDOWKXWFTROO-ICWBMWKASA-N -1 0 189.236 0.195 10 0 ACAERM Cc1c[nH]nc1-c1n[nH]cc1C(=O)[O-] 74270772 572511865 /nfs/dbraw/zinc/51/18/65/572511865.db2.gz FUXKFPSIXMLTSV-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnc2nnccn12 74270713 572511945 /nfs/dbraw/zinc/51/19/45/572511945.db2.gz YMPKUBWIKYWNFV-RXMQYKEDSA-N -1 0 192.178 0.312 10 0 ACAERM Cc1c(-c2cnoc2)nc(N)[nH]c1=O 74270794 572511971 /nfs/dbraw/zinc/51/19/71/572511971.db2.gz HWDMACIHIWSENN-UHFFFAOYSA-N -1 0 192.178 0.316 10 0 ACAERM O=C([O-])[C@H](O)c1c[nH]c2cnccc12 74270975 572511989 /nfs/dbraw/zinc/51/19/89/572511989.db2.gz MERHOFCLTWWWKX-MRVPVSSYSA-N -1 0 192.174 0.681 10 0 ACAERM C[C@H](C(=O)[O-])c1cnc2nnccn12 74270711 572512043 /nfs/dbraw/zinc/51/20/43/572512043.db2.gz YMPKUBWIKYWNFV-YFKPBYRVSA-N -1 0 192.178 0.312 10 0 ACAERM Cc1c[nH]nc1-c1cc(C(=O)[O-])n[nH]1 74270754 572512047 /nfs/dbraw/zinc/51/20/47/572512047.db2.gz DMPKLHYCVTVXDJ-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cc1cnc2c(n1)[C@H](C(=O)[O-])C[NH2+]C2 74267680 572513086 /nfs/dbraw/zinc/51/30/86/572513086.db2.gz JPHFEJIVWMMIHM-ZCFIWIBFSA-N -1 0 193.206 0.056 10 0 ACAERM Nc1ccc2c(c1)OC[C@H](C(=O)[O-])C2 74267761 572513093 /nfs/dbraw/zinc/51/30/93/572513093.db2.gz BWVWPCLVSIJHLG-SSDOTTSWSA-N -1 0 193.202 0.905 10 0 ACAERM Cc1nc(-c2cc[nH]c2C(=O)[O-])n[nH]1 74270888 572512136 /nfs/dbraw/zinc/51/21/36/572512136.db2.gz JSBLKDJOYYKRIF-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])c1cc(-c2cncnn2)on1 74271125 572512179 /nfs/dbraw/zinc/51/21/79/572512179.db2.gz KCODNTCQVREIEY-UHFFFAOYSA-N -1 0 192.134 0.225 10 0 ACAERM CCc1cnc2nc(C(=O)[O-])nn2c1 74270749 572512187 /nfs/dbraw/zinc/51/21/87/572512187.db2.gz WXIUBMNKUHJJLY-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM Cn1cc(C(=O)[O-])c(-c2c[nH]cn2)n1 74270867 572512195 /nfs/dbraw/zinc/51/21/95/572512195.db2.gz WSGDIZUEAGFCSN-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM O=C([O-])[C@@H](O)c1ccn2cnccc12 74271040 572512205 /nfs/dbraw/zinc/51/22/05/572512205.db2.gz MMLRCTFUHDJQTD-QMMMGPOBSA-N -1 0 192.174 0.452 10 0 ACAERM O=C([O-])[C@H](O)c1ccn2cnccc12 74271043 572512292 /nfs/dbraw/zinc/51/22/92/572512292.db2.gz MMLRCTFUHDJQTD-MRVPVSSYSA-N -1 0 192.174 0.452 10 0 ACAERM CC1(C)C[C@@H]1NC(=O)[C@H]1C[C@@H]1C(=O)[O-] 45119380 572513941 /nfs/dbraw/zinc/51/39/41/572513941.db2.gz NAIQJGCWFKVDFF-ACZMJKKPSA-N -1 0 197.234 0.622 10 0 ACAERM CCOCC[C@@](C)(O)C(=O)[O-] 238279809 572512580 /nfs/dbraw/zinc/51/25/80/572512580.db2.gz GWWYASFBAJUSEL-SSDOTTSWSA-N -1 0 162.185 0.249 10 0 ACAERM CC[C@H](C(=O)NC)[C@@H](CC)C(=O)[O-] 238280195 572512649 /nfs/dbraw/zinc/51/26/49/572512649.db2.gz MDRYCMZTGFQMJP-NKWVEPMBSA-N -1 0 187.239 0.869 10 0 ACAERM Cc1cnc2c(n1)[C@@H](C(=O)[O-])C[NH2+]C2 74267683 572512793 /nfs/dbraw/zinc/51/27/93/572512793.db2.gz JPHFEJIVWMMIHM-LURJTMIESA-N -1 0 193.206 0.056 10 0 ACAERM C[C@H]1CC(=O)N(C/C=C/C(=O)[O-])C1 62816066 572512828 /nfs/dbraw/zinc/51/28/28/572512828.db2.gz BFNAMKFPKPXHRR-AIYRYJHASA-N -1 0 183.207 0.496 10 0 ACAERM O=C([O-])C[C@H]1C[C@@H]1F 196488779 572512940 /nfs/dbraw/zinc/51/29/40/572512940.db2.gz ZPXAHTIQEUCDFS-DMTCNVIQSA-N -1 0 118.107 0.819 10 0 ACAERM C/C=C(/CC)CC(=O)NCC(=O)[O-] 238279698 572513160 /nfs/dbraw/zinc/51/31/60/572513160.db2.gz SBWUVHZDTUGOQA-CLTKARDFSA-N -1 0 185.223 0.934 10 0 ACAERM Cc1nn[nH]c1-c1cc(C(=O)[O-])n[nH]1 74267938 572513322 /nfs/dbraw/zinc/51/33/22/572513322.db2.gz JFCGRIYPJFJKEZ-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM Cc1ncnc2c1CC[NH2+][C@@H]2C(=O)[O-] 74267624 572515518 /nfs/dbraw/zinc/51/55/18/572515518.db2.gz QXJSKKARWMIEAY-QMMMGPOBSA-N -1 0 193.206 0.056 10 0 ACAERM Cc1ncc2c(n1)[C@H](C(=O)[O-])C[NH2+]C2 74267686 572513563 /nfs/dbraw/zinc/51/35/63/572513563.db2.gz OSUFQNGBPMJZPL-SSDOTTSWSA-N -1 0 193.206 0.056 10 0 ACAERM CC1(C)C[C@@H]1n1nn[n-]c1=S 45136134 572513625 /nfs/dbraw/zinc/51/36/25/572513625.db2.gz CTHUAVXSZMKRLS-BYPYZUCNSA-N -1 0 170.241 0.933 10 0 ACAERM CCOCC[C@@H](COC)C(=O)[O-] 238279334 572513788 /nfs/dbraw/zinc/51/37/88/572513788.db2.gz KOZAHWVTHXCYPH-ZETCQYMHSA-N -1 0 176.212 0.760 10 0 ACAERM CC1(C)C[C@H]1n1nn[n-]c1=S 45136135 572513957 /nfs/dbraw/zinc/51/39/57/572513957.db2.gz CTHUAVXSZMKRLS-SCSAIBSYSA-N -1 0 170.241 0.933 10 0 ACAERM C[C@H](C(=O)[O-])c1nnc2n1C[C@@H]1C[C@H]21 74267724 572513976 /nfs/dbraw/zinc/51/39/76/572513976.db2.gz XBELTDIHTQTFBI-ZLUOBGJFSA-N -1 0 193.206 0.583 10 0 ACAERM Cc1ncc2c(n1)CC[NH2+][C@@H]2C(=O)[O-] 74267620 572514382 /nfs/dbraw/zinc/51/43/82/572514382.db2.gz YURKWDNJMXUGSE-QMMMGPOBSA-N -1 0 193.206 0.056 10 0 ACAERM CN1CCCc2ncnc(C(=O)[O-])c21 74267709 572514628 /nfs/dbraw/zinc/51/46/28/572514628.db2.gz MTZIYBVADDTZDJ-UHFFFAOYSA-N -1 0 193.206 0.557 10 0 ACAERM O=C([O-])CCc1ncc(C2CC2)nn1 74267720 572514717 /nfs/dbraw/zinc/51/47/17/572514717.db2.gz NNEYQYDGSDJNIY-UHFFFAOYSA-N -1 0 193.206 0.766 10 0 ACAERM C[C@@H]1CC(=O)N(C/C=C/C(=O)[O-])C1 62816065 572514819 /nfs/dbraw/zinc/51/48/19/572514819.db2.gz BFNAMKFPKPXHRR-TYWZFMJISA-N -1 0 183.207 0.496 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H](C)C(=O)OC 238279535 572515493 /nfs/dbraw/zinc/51/54/93/572515493.db2.gz KVTGYGRLXFJIGM-NTSWFWBYSA-N -1 0 174.196 0.906 10 0 ACAERM Cc1ncccc1C1(C(=O)[O-])COC1 74267748 572515603 /nfs/dbraw/zinc/51/56/03/572515603.db2.gz HYDQMNCRDIWNGB-UHFFFAOYSA-N -1 0 193.202 0.743 10 0 ACAERM Cc1ncc2c(n1)CC[NH2+][C@H]2C(=O)[O-] 74267621 572515703 /nfs/dbraw/zinc/51/57/03/572515703.db2.gz YURKWDNJMXUGSE-MRVPVSSYSA-N -1 0 193.206 0.056 10 0 ACAERM O=C([O-])[C@H]1CCn2c(C3CC3)nnc21 74267721 572515924 /nfs/dbraw/zinc/51/59/24/572515924.db2.gz HXONHEDEBQWNCK-LURJTMIESA-N -1 0 193.206 0.727 10 0 ACAERM Cc1ncc2c(n1)[C@@H](C(=O)[O-])C[NH2+]C2 74267687 572516188 /nfs/dbraw/zinc/51/61/88/572516188.db2.gz OSUFQNGBPMJZPL-ZETCQYMHSA-N -1 0 193.206 0.056 10 0 ACAERM O=C([O-])C[C@]1(O)CC[C@@H]2C[C@@H]21 250684180 572516095 /nfs/dbraw/zinc/51/60/95/572516095.db2.gz ZUHNUBNDCWWDEN-GKROBHDKSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@@H]1CCn2c(C3CC3)nnc21 74267722 572516115 /nfs/dbraw/zinc/51/61/15/572516115.db2.gz HXONHEDEBQWNCK-ZCFIWIBFSA-N -1 0 193.206 0.727 10 0 ACAERM Cc1ncnc2c1CC[NH2+][C@H]2C(=O)[O-] 74267622 572516172 /nfs/dbraw/zinc/51/61/72/572516172.db2.gz QXJSKKARWMIEAY-MRVPVSSYSA-N -1 0 193.206 0.056 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2COC[C@@H]2C1 250671056 572516282 /nfs/dbraw/zinc/51/62/82/572516282.db2.gz USBNQIQBWXCNPI-KVSKUHBBSA-N -1 0 156.181 0.744 10 0 ACAERM Cc1nc(C(=O)[O-])nc2c1CCN2C 74267717 572516336 /nfs/dbraw/zinc/51/63/36/572516336.db2.gz QCNAHYORODLGLQ-UHFFFAOYSA-N -1 0 193.206 0.476 10 0 ACAERM Cc1nc2c(c(C(=O)[O-])n1)N(C)CC2 74267710 572516358 /nfs/dbraw/zinc/51/63/58/572516358.db2.gz XKIRSSYNBDJBDQ-UHFFFAOYSA-N -1 0 193.206 0.476 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2OC[C@H]2C1 250674152 572516359 /nfs/dbraw/zinc/51/63/59/572516359.db2.gz WDIBGNFEBDRGIQ-PBXRRBTRSA-N -1 0 142.154 0.496 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCCN(C=O)C1 62870104 572516377 /nfs/dbraw/zinc/51/63/77/572516377.db2.gz LHKLPPALJFDZAB-SECBINFHSA-N -1 0 185.223 0.720 10 0 ACAERM CCSCC[C@H]([NH3+])P(=O)([O-])[O-] 238283538 572516386 /nfs/dbraw/zinc/51/63/86/572516386.db2.gz IEIVCKPZZIASLB-RXMQYKEDSA-N -1 0 199.212 0.592 10 0 ACAERM CC[C@]1(C(=O)[O-])CCCN(C=O)C1 62870103 572516491 /nfs/dbraw/zinc/51/64/91/572516491.db2.gz LHKLPPALJFDZAB-VIFPVBQESA-N -1 0 185.223 0.720 10 0 ACAERM Nc1ccc2c(c1)OC[C@@H](C(=O)[O-])C2 74267762 572516534 /nfs/dbraw/zinc/51/65/34/572516534.db2.gz BWVWPCLVSIJHLG-ZETCQYMHSA-N -1 0 193.202 0.905 10 0 ACAERM O=C([O-])[C@H](O)/C=C\c1cccnc1 308047369 572516730 /nfs/dbraw/zinc/51/67/30/572516730.db2.gz CLQPPXOIIPROOO-TUUFMJSCSA-N -1 0 179.175 0.540 10 0 ACAERM CC[C@@H](O)[C@@H](C(=O)[O-])[C@@H]1CCCO1 238279950 572517103 /nfs/dbraw/zinc/51/71/03/572517103.db2.gz QLBDJHSKWFXEHK-GJMOJQLCSA-N -1 0 188.223 0.637 10 0 ACAERM Cc1coc(-n2cc([O-])c(C=O)n2)n1 74268206 572517042 /nfs/dbraw/zinc/51/70/42/572517042.db2.gz ALLITBFDAOEFPI-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM Cc1nnc(-c2c[nH]c(C(=O)[O-])n2)[nH]1 74267961 572517365 /nfs/dbraw/zinc/51/73/65/572517365.db2.gz WXVQECQCMWLAQF-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM CCOCO[C@H](C)CC(=O)[O-] 238283523 572517438 /nfs/dbraw/zinc/51/74/38/572517438.db2.gz GOFWJVBOLOHJNH-ZCFIWIBFSA-N -1 0 162.185 0.860 10 0 ACAERM Cc1cc2[nH]c(C(=O)[O-])cn2c(=O)n1 74268008 572517494 /nfs/dbraw/zinc/51/74/94/572517494.db2.gz HAGFFBBIEPQRPU-UHFFFAOYSA-N -1 0 193.162 0.442 10 0 ACAERM CC[C@@H]1C[C@@]1(C(=O)[O-])C(=O)OC 238280990 572517547 /nfs/dbraw/zinc/51/75/47/572517547.db2.gz PJSZLFVJKMKLIZ-SVGQVSJJSA-N -1 0 172.180 0.660 10 0 ACAERM CCO[C@H](C)C[C@H](O)C(=O)[O-] 238280755 572517764 /nfs/dbraw/zinc/51/77/64/572517764.db2.gz YUFDQPZZLJVWRF-RITPCOANSA-N -1 0 162.185 0.247 10 0 ACAERM O=C([O-])[C@H](O)c1cc2ccncc2o1 74268320 572517789 /nfs/dbraw/zinc/51/77/89/572517789.db2.gz NWTGTVDUKVYISB-MRVPVSSYSA-N -1 0 193.158 0.946 10 0 ACAERM Cc1cnc(-n2[n-]c(C=O)cc2=O)o1 74268257 572518050 /nfs/dbraw/zinc/51/80/50/572518050.db2.gz LBNAVWOUBKDQLN-UHFFFAOYSA-N -1 0 193.162 0.275 10 0 ACAERM CCO[C@H](C)C[C@@H](O)C(=O)[O-] 238280539 572518090 /nfs/dbraw/zinc/51/80/90/572518090.db2.gz YUFDQPZZLJVWRF-PHDIDXHHSA-N -1 0 162.185 0.247 10 0 ACAERM Cc1nc(-n2ccnc2)oc1C(=O)[O-] 74268141 572518133 /nfs/dbraw/zinc/51/81/33/572518133.db2.gz MBYHOCPQNALYRC-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM Cc1c(C(=O)[O-])cnn1-c1cnco1 74268176 572518175 /nfs/dbraw/zinc/51/81/75/572518175.db2.gz UNXJIWKFKYAQHO-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM Cc1c[n-]n2c(=O)c(C(=O)[O-])cnc12 84248157 572518178 /nfs/dbraw/zinc/51/81/78/572518178.db2.gz QYKONCSAOQYIJV-UHFFFAOYSA-N -1 0 193.162 0.029 10 0 ACAERM CCOCC[C@](C)(O)C(=O)[O-] 238280660 572518260 /nfs/dbraw/zinc/51/82/60/572518260.db2.gz GWWYASFBAJUSEL-ZETCQYMHSA-N -1 0 162.185 0.249 10 0 ACAERM O=C1CC(C(=O)[O-])=C(c2ccco2)N1 74268265 572518265 /nfs/dbraw/zinc/51/82/65/572518265.db2.gz LSMGMSGELMJYDU-UHFFFAOYSA-N -1 0 193.158 0.595 10 0 ACAERM Cc1c([O-])c(C=O)nn1-c1cnco1 74268202 572518339 /nfs/dbraw/zinc/51/83/39/572518339.db2.gz CJVQSMFNNKSUKY-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM Cc1c(C(=O)[O-])cnn1-c1ncco1 74268178 572518393 /nfs/dbraw/zinc/51/83/93/572518393.db2.gz WSAUIYYSVWWDMR-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM COCC[C@@H](C)O[C@@H](C)C(=O)[O-] 162321583 572518444 /nfs/dbraw/zinc/51/84/44/572518444.db2.gz IUAIORWTXSJRTG-RQJHMYQMSA-N -1 0 176.212 0.901 10 0 ACAERM O=C([O-])[C@@H](O)c1onc2ccccc12 74268309 572518663 /nfs/dbraw/zinc/51/86/63/572518663.db2.gz WYRNWGMUKIZNPH-ZETCQYMHSA-N -1 0 193.158 0.946 10 0 ACAERM Cn1cncc1-c1cc(C(=O)[O-])no1 74268212 572518521 /nfs/dbraw/zinc/51/85/21/572518521.db2.gz CLUCZZZTGIOZQM-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Nc1cc(-c2cn[nH]c2)oc1C(=O)[O-] 74268155 572518555 /nfs/dbraw/zinc/51/85/55/572518555.db2.gz CXRFETKEKZWRDM-UHFFFAOYSA-N -1 0 193.162 0.950 10 0 ACAERM O=C([O-])[C@H](O)c1c[nH]c2ncncc12 74268105 572519699 /nfs/dbraw/zinc/51/96/99/572519699.db2.gz ZYEQPEDKZZTFRR-ZCFIWIBFSA-N -1 0 193.162 0.076 10 0 ACAERM Cc1coc(-n2ncc([O-])c2C=O)n1 74268195 572519712 /nfs/dbraw/zinc/51/97/12/572519712.db2.gz SYEXORRDMOPSPD-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM Cc1cnc(-n2cc([O-])c(C=O)n2)o1 74268203 572518960 /nfs/dbraw/zinc/51/89/60/572518960.db2.gz DKWZOXXYTWZYCK-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM O=C([O-])[C@H](O)c1cccc2ncoc12 74268317 572519057 /nfs/dbraw/zinc/51/90/57/572519057.db2.gz HYNJPVMWPQPSLA-SSDOTTSWSA-N -1 0 193.158 0.946 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCC[C@@H]1F 68246276 572519103 /nfs/dbraw/zinc/51/91/03/572519103.db2.gz FGMOLHMIOXUKET-UJURSFKZSA-N -1 0 147.149 0.291 10 0 ACAERM Cc1ccnn1-c1ncc(C(=O)[O-])o1 74268193 572519190 /nfs/dbraw/zinc/51/91/90/572519190.db2.gz GXERKPFZALREFC-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM O=C([O-])[C@H](O)c1c[nH]c2nccnc12 74268109 572519219 /nfs/dbraw/zinc/51/92/19/572519219.db2.gz RDTFGRGOYYCENY-ZCFIWIBFSA-N -1 0 193.162 0.076 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc2ncoc12 74268314 572519404 /nfs/dbraw/zinc/51/94/04/572519404.db2.gz HYNJPVMWPQPSLA-ZETCQYMHSA-N -1 0 193.158 0.946 10 0 ACAERM Cc1c(C(=O)[O-])cnn1-c1ccon1 74268225 572519469 /nfs/dbraw/zinc/51/94/69/572519469.db2.gz LOJXQSARMHBDHO-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM O=C([O-])c1cc2nc3n(c2[nH]1)CCO3 74268170 572519496 /nfs/dbraw/zinc/51/94/96/572519496.db2.gz OWWKTVJOYMPJCV-UHFFFAOYSA-N -1 0 193.162 0.455 10 0 ACAERM Cc1cc(-n2ncc([O-])c2C=O)no1 74268197 572519512 /nfs/dbraw/zinc/51/95/12/572519512.db2.gz IYHMOQNFHQDBGZ-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM O=C([O-])[C@@H](O)c1cc2ccncc2o1 74268318 572519540 /nfs/dbraw/zinc/51/95/40/572519540.db2.gz NWTGTVDUKVYISB-QMMMGPOBSA-N -1 0 193.158 0.946 10 0 ACAERM O=C([O-])[C@@H](O)c1c[nH]c2ncncc12 74268102 572519667 /nfs/dbraw/zinc/51/96/67/572519667.db2.gz ZYEQPEDKZZTFRR-LURJTMIESA-N -1 0 193.162 0.076 10 0 ACAERM Cn1cccc1-c1nonc1C(=O)[O-] 74268238 572519766 /nfs/dbraw/zinc/51/97/66/572519766.db2.gz FPOOYEMDLYEHHB-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM O=C([O-])[C@H](O)c1cnc2[nH]cnc2c1 74268237 572519835 /nfs/dbraw/zinc/51/98/35/572519835.db2.gz DLHXHVNBNCYMEB-ZCFIWIBFSA-N -1 0 193.162 0.076 10 0 ACAERM O=C([O-])[C@@H](O)c1cnc2[nH]cnc2c1 74268233 572519860 /nfs/dbraw/zinc/51/98/60/572519860.db2.gz DLHXHVNBNCYMEB-LURJTMIESA-N -1 0 193.162 0.076 10 0 ACAERM O=C([O-])[C@@H](O)c1c[nH]c2cncnc12 74268098 572519889 /nfs/dbraw/zinc/51/98/89/572519889.db2.gz VMNJDQBOMYFSQM-ZETCQYMHSA-N -1 0 193.162 0.076 10 0 ACAERM Nc1cc(C(=O)[O-])[nH]c1-c1cnco1 74268247 572519936 /nfs/dbraw/zinc/51/99/36/572519936.db2.gz OVGHNUYKVVDTEG-UHFFFAOYSA-N -1 0 193.162 0.950 10 0 ACAERM Cc1ccn(-c2ncc(C(=O)[O-])o2)n1 74268260 572519975 /nfs/dbraw/zinc/51/99/75/572519975.db2.gz BJSGEQRRQHOIAJ-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM O=C([O-])[C@H](O)c1c[nH]c2cncnc12 74268101 572520013 /nfs/dbraw/zinc/52/00/13/572520013.db2.gz VMNJDQBOMYFSQM-SSDOTTSWSA-N -1 0 193.162 0.076 10 0 ACAERM O=C([O-])[C@H](O)c1onc2ccccc12 74268311 572520175 /nfs/dbraw/zinc/52/01/75/572520175.db2.gz WYRNWGMUKIZNPH-SSDOTTSWSA-N -1 0 193.158 0.946 10 0 ACAERM CC[C@H](O[C@@H]1C=C[C@H](O)C1)C(=O)[O-] 308050249 572520538 /nfs/dbraw/zinc/52/05/38/572520538.db2.gz GIEFOFCXZZKGRP-RNJXMRFFSA-N -1 0 186.207 0.556 10 0 ACAERM O=C([O-])c1ncc(-c2cc[nH]c2)nn1 74275280 572520686 /nfs/dbraw/zinc/52/06/86/572520686.db2.gz ZTHRDQMBGVDCRO-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM Cc1ncc2c(n1)C[C@H](C(=O)[O-])CC2 74270199 572521335 /nfs/dbraw/zinc/52/13/35/572521335.db2.gz JKTQOFSIIPQPKZ-SSDOTTSWSA-N -1 0 192.218 0.975 10 0 ACAERM O=C([O-])[C@H]1[C@@H]2CSC[C@@H]21 250664608 572521088 /nfs/dbraw/zinc/52/10/88/572521088.db2.gz RKXHEQTXTUKECA-SCDXWVJYSA-N -1 0 144.195 0.680 10 0 ACAERM CCS[C@@H](C)C(=O)NCC(=O)[O-] 238287947 572521097 /nfs/dbraw/zinc/52/10/97/572521097.db2.gz WIULZQZXTUGJQU-YFKPBYRVSA-N -1 0 191.252 0.329 10 0 ACAERM O=C([O-])[C@@H](CO)[C@@H]1CCCOC1 107124717 572521150 /nfs/dbraw/zinc/52/11/50/572521150.db2.gz VRCKEEPIJAZCRV-RQJHMYQMSA-N -1 0 174.196 0.106 10 0 ACAERM O=C([O-])c1cncc(-c2cc[nH]n2)n1 74275284 572521364 /nfs/dbraw/zinc/52/13/64/572521364.db2.gz RPSWYWZTFIXAOZ-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=Cc1c([O-])cnn1-c1cncnc1 74275274 572521600 /nfs/dbraw/zinc/52/16/00/572521600.db2.gz GWRYWLDHEWGHEZ-UHFFFAOYSA-N -1 0 190.162 0.180 10 0 ACAERM O=C([O-])c1cnncc1-c1c[nH]cn1 74275237 572521765 /nfs/dbraw/zinc/52/17/65/572521765.db2.gz CMFLMRSAFHQPCF-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM CCOC(=O)[C@@]1(C(=O)[O-])C=CCC1 238284550 572521772 /nfs/dbraw/zinc/52/17/72/572521772.db2.gz XQHBCIIYFAPTTI-VIFPVBQESA-N -1 0 184.191 0.971 10 0 ACAERM O=C([O-])c1cnncc1-c1ncc[nH]1 74275238 572521925 /nfs/dbraw/zinc/52/19/25/572521925.db2.gz HGEODPTUUMGNSX-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1cnncc1-c1cc[nH]n1 74275235 572522072 /nfs/dbraw/zinc/52/20/72/572522072.db2.gz QWKCPZYBEMESKD-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1ccc(-c2cn[nH]n2)nc1 74275278 572522291 /nfs/dbraw/zinc/52/22/91/572522291.db2.gz WUXMFSKPBCZFKF-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM CC[C@@](C)(CC(N)=O)CC(=O)[O-] 238287710 572522601 /nfs/dbraw/zinc/52/26/01/572522601.db2.gz DHVOXBRDZHJNKU-QMMMGPOBSA-N -1 0 173.212 0.753 10 0 ACAERM Cc1ncc2c(n1)C[C@@H](C(=O)[O-])CC2 74270201 572522534 /nfs/dbraw/zinc/52/25/34/572522534.db2.gz JKTQOFSIIPQPKZ-ZETCQYMHSA-N -1 0 192.218 0.975 10 0 ACAERM O=C([O-])c1cnnc(-c2cc[nH]n2)c1 74275286 572522866 /nfs/dbraw/zinc/52/28/66/572522866.db2.gz ZSFCYQKYTFZBNK-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])[C@H]1[C@H]2[C@@H](C(F)(F)F)NC[C@H]21 250665368 572522889 /nfs/dbraw/zinc/52/28/89/572522889.db2.gz RPVHCRZKLMFWMJ-LECHCGJUSA-N -1 0 195.140 0.467 10 0 ACAERM O=C([O-])c1cc(-c2cn[nH]c2)ncn1 74275277 572523032 /nfs/dbraw/zinc/52/30/32/572523032.db2.gz ARWVMMREVFPASB-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1cnc(-c2c[nH]cn2)cn1 74275285 572523220 /nfs/dbraw/zinc/52/32/20/572523220.db2.gz ZZDCPTITIPQUIL-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=Cc1nn(-c2ccncn2)cc1[O-] 74275275 572523248 /nfs/dbraw/zinc/52/32/48/572523248.db2.gz OJCSBPZAYBTICM-UHFFFAOYSA-N -1 0 190.162 0.180 10 0 ACAERM O=Cc1c([O-])cnn1-c1ccncn1 74275272 572524066 /nfs/dbraw/zinc/52/40/66/572524066.db2.gz VCAHWWCRKCLITG-UHFFFAOYSA-N -1 0 190.162 0.180 10 0 ACAERM C=CC(=O)NC[C@H]1CCC[C@@H]1C(=O)[O-] 84304062 572524323 /nfs/dbraw/zinc/52/43/23/572524323.db2.gz OPHMECAGVDLVDL-SFYZADRCSA-N -1 0 197.234 0.790 10 0 ACAERM C=CC(=O)NC[C@@H]1CCC[C@@H]1C(=O)[O-] 84304057 572524491 /nfs/dbraw/zinc/52/44/91/572524491.db2.gz OPHMECAGVDLVDL-YUMQZZPRSA-N -1 0 197.234 0.790 10 0 ACAERM CC[C@H](C)O[C@H](C)[C@@H]([NH3+])C(=O)[O-] 238287382 572524996 /nfs/dbraw/zinc/52/49/96/572524996.db2.gz SNJHAFLMGWUQDR-RRKCRQDMSA-N -1 0 175.228 0.602 10 0 ACAERM C=CC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-] 84304068 572525161 /nfs/dbraw/zinc/52/51/61/572525161.db2.gz OPHMECAGVDLVDL-HTQZYQBOSA-N -1 0 197.234 0.790 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2CCO[C@@H]2C1 250858148 572525868 /nfs/dbraw/zinc/52/58/68/572525868.db2.gz PTGUILXCFULMNU-FSDSQADBSA-N -1 0 156.181 0.886 10 0 ACAERM O=C([O-])[C@@H]1C(=O)NC[C@@H]2CCCC[C@@H]12 250855051 572525508 /nfs/dbraw/zinc/52/55/08/572525508.db2.gz PCISISMCOARXPC-RNJXMRFFSA-N -1 0 197.234 0.623 10 0 ACAERM Cc1cc(=O)n(-c2ncccc2N)[n-]1 250872051 572525560 /nfs/dbraw/zinc/52/55/60/572525560.db2.gz DMXOHKWIGFBCQM-UHFFFAOYSA-N -1 0 190.206 0.864 10 0 ACAERM CC[C@@H](OC)C(C)(C(=O)[O-])C(=O)[O-] 238287327 572525610 /nfs/dbraw/zinc/52/56/10/572525610.db2.gz JYAFGLWZORHNAA-RXMQYKEDSA-N -1 0 190.195 0.587 10 0 ACAERM O=C([O-])[C@@H]1C(=O)NC[C@H]2CCCC[C@H]21 250855048 572525756 /nfs/dbraw/zinc/52/57/56/572525756.db2.gz PCISISMCOARXPC-PRJMDXOYSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])[C@@H]1C(=O)NC[C@H]2CCCC[C@@H]21 250855041 572526096 /nfs/dbraw/zinc/52/60/96/572526096.db2.gz PCISISMCOARXPC-CSMHCCOUSA-N -1 0 197.234 0.623 10 0 ACAERM CCO[C@H](CC)[C@H]([NH3+])C(=O)[O-] 238287080 572525953 /nfs/dbraw/zinc/52/59/53/572525953.db2.gz KTVOXJVMKBCFMG-RITPCOANSA-N -1 0 161.201 0.213 10 0 ACAERM O=C([O-])[C@@H]1C(=O)NC[C@@H]2CCCC[C@H]12 250855044 572526311 /nfs/dbraw/zinc/52/63/11/572526311.db2.gz PCISISMCOARXPC-FXQIFTODSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2CCO[C@@H]2C1 250858155 572526322 /nfs/dbraw/zinc/52/63/22/572526322.db2.gz PTGUILXCFULMNU-RRKCRQDMSA-N -1 0 156.181 0.886 10 0 ACAERM C=CC(=O)NC[C@@H]1CCC[C@H]1C(=O)[O-] 84304063 572526473 /nfs/dbraw/zinc/52/64/73/572526473.db2.gz OPHMECAGVDLVDL-JGVFFNPUSA-N -1 0 197.234 0.790 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2CCO[C@H]2C1 250858151 572526522 /nfs/dbraw/zinc/52/65/22/572526522.db2.gz PTGUILXCFULMNU-QYNIQEEDSA-N -1 0 156.181 0.886 10 0 ACAERM Cc1cc(=O)n(-c2ncc(N)cn2)[n-]1 250873005 572526635 /nfs/dbraw/zinc/52/66/35/572526635.db2.gz FQTJQGMEZSGAMV-UHFFFAOYSA-N -1 0 191.194 0.259 10 0 ACAERM Cn1nc2cc(O)ccc2c1C(=O)[O-] 250811822 572527171 /nfs/dbraw/zinc/52/71/71/572527171.db2.gz YZCPJFABIPDSNK-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM Cc1cnc(=O)n(CCC(=O)[O-])c1 63049673 572527187 /nfs/dbraw/zinc/52/71/87/572527187.db2.gz PQOACQHODOPUSU-UHFFFAOYSA-N -1 0 182.179 0.026 10 0 ACAERM Cc1cnc(=O)n(C/C=C/C(=O)[O-])c1 63049700 572527611 /nfs/dbraw/zinc/52/76/11/572527611.db2.gz SVNSGTWIIUOWAX-NSCUHMNNSA-N -1 0 194.190 0.193 10 0 ACAERM Cc1cnc(=O)n(C[C@H](C)C(=O)[O-])c1 63049697 572527703 /nfs/dbraw/zinc/52/77/03/572527703.db2.gz HENZBZZDLIIZHM-ZETCQYMHSA-N -1 0 196.206 0.272 10 0 ACAERM Cc1cnc(=O)n(C[C@@H](C)C(=O)[O-])c1 63049696 572527799 /nfs/dbraw/zinc/52/77/99/572527799.db2.gz HENZBZZDLIIZHM-SSDOTTSWSA-N -1 0 196.206 0.272 10 0 ACAERM O=C([O-])[C@H](CO)c1ccco1 197646290 572527976 /nfs/dbraw/zinc/52/79/76/572527976.db2.gz QEXXGYRWCSPKTC-RXMQYKEDSA-N -1 0 156.137 0.440 10 0 ACAERM CN(N)c1ccc(OCC(=O)[O-])cc1 238291673 572528062 /nfs/dbraw/zinc/52/80/62/572528062.db2.gz DQHHLFOGMFHAIU-UHFFFAOYSA-N -1 0 196.206 0.460 10 0 ACAERM Cc1cc(=O)n(-c2ccc(N)cn2)[n-]1 250872064 572528111 /nfs/dbraw/zinc/52/81/11/572528111.db2.gz DRSMMYRGPFHWRW-UHFFFAOYSA-N -1 0 190.206 0.864 10 0 ACAERM CCOC[C@@]1(CC)NC(=O)NC1=O 238289714 572528230 /nfs/dbraw/zinc/52/82/30/572528230.db2.gz XQSIYTIMIYLDET-MRVPVSSYSA-N -1 0 186.211 0.011 10 0 ACAERM C[C@H](C(=O)[O-])c1ccn2cnnc2c1 74273281 572528333 /nfs/dbraw/zinc/52/83/33/572528333.db2.gz XELONJWLUCWXLZ-LURJTMIESA-N -1 0 191.190 0.917 10 0 ACAERM CCS[C@H]1CC(=O)N1CC(=O)[O-] 238291582 572528335 /nfs/dbraw/zinc/52/83/35/572528335.db2.gz CYMQDFCOTIXZCF-LURJTMIESA-N -1 0 189.236 0.383 10 0 ACAERM COC[C@H](C1CC1)[C@@H](O)C(=O)[O-] 87501689 572537377 /nfs/dbraw/zinc/53/73/77/572537377.db2.gz NNDTTZBYZFMHOO-RNFRBKRXSA-N -1 0 174.196 0.105 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2OCC[C@H]2C1 250858159 572528992 /nfs/dbraw/zinc/52/89/92/572528992.db2.gz PTGUILXCFULMNU-XVMARJQXSA-N -1 0 156.181 0.886 10 0 ACAERM O=Cc1oc2c(c1[O-])C(=O)CCO2 250816605 572529026 /nfs/dbraw/zinc/52/90/26/572529026.db2.gz FITGYOUOJKSXPD-UHFFFAOYSA-N -1 0 182.131 0.763 10 0 ACAERM O=C([O-])/C=C\NCC(F)F 307789398 572529188 /nfs/dbraw/zinc/52/91/88/572529188.db2.gz HRJOAXMSLGKQDJ-UPHRSURJSA-N -1 0 151.112 0.439 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H](C)C(=O)OC 238291888 572529489 /nfs/dbraw/zinc/52/94/89/572529489.db2.gz KVTGYGRLXFJIGM-RITPCOANSA-N -1 0 174.196 0.906 10 0 ACAERM C[C@H](C(=O)[O-])c1cnc2ccncn12 74273271 572530112 /nfs/dbraw/zinc/53/01/12/572530112.db2.gz VMIBWKJRZFDYGY-LURJTMIESA-N -1 0 191.190 0.917 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H](CC)C(=O)NC 238292489 572530218 /nfs/dbraw/zinc/53/02/18/572530218.db2.gz MDRYCMZTGFQMJP-RQJHMYQMSA-N -1 0 187.239 0.869 10 0 ACAERM CC(=O)N(C)C(=O)C(C)(C)C(=O)[O-] 238292337 572530267 /nfs/dbraw/zinc/53/02/67/572530267.db2.gz SHWLMLPGWOAHHC-UHFFFAOYSA-N -1 0 187.195 0.102 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnc2ccncn12 74273275 572530406 /nfs/dbraw/zinc/53/04/06/572530406.db2.gz VMIBWKJRZFDYGY-ZCFIWIBFSA-N -1 0 191.190 0.917 10 0 ACAERM CCO[C@@H](C(=O)[O-])[C@H]1CCC(=O)O1 238292425 572530453 /nfs/dbraw/zinc/53/04/53/572530453.db2.gz VQRDEXXMTFMSQF-IYSWYEEDSA-N -1 0 188.179 0.182 10 0 ACAERM Nc1cc(=O)n2nc(C3CC3)[n-]c2n1 250764589 572530466 /nfs/dbraw/zinc/53/04/66/572530466.db2.gz JTJAIRANTIQGTA-UHFFFAOYSA-N -1 0 191.194 0.290 10 0 ACAERM CC[C@@](C)(COC(N)=O)C(=O)[O-] 238291543 572530636 /nfs/dbraw/zinc/53/06/36/572530636.db2.gz CJMUCJOTIYUPHH-ZETCQYMHSA-N -1 0 175.184 0.583 10 0 ACAERM O=C([O-])c1cnc(OC2CC2)nc1 713277080 572530817 /nfs/dbraw/zinc/53/08/17/572530817.db2.gz MEFVERBRAJBHNY-UHFFFAOYSA-N -1 0 180.163 0.716 10 0 ACAERM Cc1cc(=O)n(-c2cncnc2N)[n-]1 250874410 572531215 /nfs/dbraw/zinc/53/12/15/572531215.db2.gz HVTVZGMUBXYFST-UHFFFAOYSA-N -1 0 191.194 0.259 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccn2cnnc2c1 74273284 572531242 /nfs/dbraw/zinc/53/12/42/572531242.db2.gz XELONJWLUCWXLZ-ZCFIWIBFSA-N -1 0 191.190 0.917 10 0 ACAERM CCOC(=O)CNc1nccc(=O)[nH]1 238290694 572531504 /nfs/dbraw/zinc/53/15/04/572531504.db2.gz HCHKLXXKYGXRBZ-UHFFFAOYSA-N -1 0 197.194 0.157 10 0 ACAERM O=C([O-])CC(=O)NCc1ccsc1 63151953 572531822 /nfs/dbraw/zinc/53/18/22/572531822.db2.gz JDPYUZFPTBQBHK-UHFFFAOYSA-N -1 0 199.231 0.839 10 0 ACAERM CCc1nnc([C@H](N)CCC(=O)[O-])o1 238291146 572532052 /nfs/dbraw/zinc/53/20/52/572532052.db2.gz ICUAQERSYWSTAT-RXMQYKEDSA-N -1 0 199.210 0.497 10 0 ACAERM O=C([O-])c1ncoc1-c1cccnn1 74273741 572532314 /nfs/dbraw/zinc/53/23/14/572532314.db2.gz PYODEZXBPYFNLH-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM O=C([O-])C(=O)c1c[nH]c2ncncc12 74273759 572532559 /nfs/dbraw/zinc/53/25/59/572532559.db2.gz CHHKJGWFQTUVOW-UHFFFAOYSA-N -1 0 191.146 0.225 10 0 ACAERM O=C([O-])c1ccc(OC2CC2)nn1 713277948 572533008 /nfs/dbraw/zinc/53/30/08/572533008.db2.gz YCRJCIKJJJIXET-UHFFFAOYSA-N -1 0 180.163 0.716 10 0 ACAERM O=C1C[C@H](C(=O)[O-])Cc2ncccc21 74273594 572533124 /nfs/dbraw/zinc/53/31/24/572533124.db2.gz FNUXNUHZSKCTRT-ZCFIWIBFSA-N -1 0 191.186 0.911 10 0 ACAERM O=Cc1c([O-])cnn1-c1ccccn1 74276642 572533131 /nfs/dbraw/zinc/53/31/31/572533131.db2.gz JNJLLQZCTNMUAW-UHFFFAOYSA-N -1 0 189.174 0.785 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])Cc2ncccc21 74273591 572533278 /nfs/dbraw/zinc/53/32/78/572533278.db2.gz FNUXNUHZSKCTRT-LURJTMIESA-N -1 0 191.186 0.911 10 0 ACAERM CCOC[C@H](CC(C)=O)C(=O)[O-] 238291053 572533371 /nfs/dbraw/zinc/53/33/71/572533371.db2.gz ROFVHAXFXUEYIJ-ZETCQYMHSA-N -1 0 174.196 0.703 10 0 ACAERM CSC/C=C\C(=O)[O-] 90131753 572533522 /nfs/dbraw/zinc/53/35/22/572533522.db2.gz GBPDISIWPKOYEX-IHWYPQMZSA-N -1 0 132.184 0.990 10 0 ACAERM O=Cc1c([O-])cnn1-c1cccnc1 74276638 572533524 /nfs/dbraw/zinc/53/35/24/572533524.db2.gz HDIXVMLXRRPEAK-UHFFFAOYSA-N -1 0 189.174 0.785 10 0 ACAERM Cn1nc(C(=O)[O-])c2c(O)cccc21 250804139 572533561 /nfs/dbraw/zinc/53/35/61/572533561.db2.gz LGQJMIKGQKTJPQ-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H](C)[C@@H]([NH3+])C(=O)[O-] 238294560 572534445 /nfs/dbraw/zinc/53/44/45/572534445.db2.gz KNKWDLQQFZPSJH-HCWXCVPCSA-N -1 0 189.211 0.145 10 0 ACAERM O=C([O-])C[C@@H]1CCN(C(=O)C2CC2)C1 84379706 572534474 /nfs/dbraw/zinc/53/44/74/572534474.db2.gz HOTFARBOVZRMIQ-ZETCQYMHSA-N -1 0 197.234 0.720 10 0 ACAERM CC(C)C(=O)N1CC[C@@H](CC(=O)[O-])C1 84379720 572534649 /nfs/dbraw/zinc/53/46/49/572534649.db2.gz WTKDALSNUAQYCL-QMMMGPOBSA-N -1 0 199.250 0.966 10 0 ACAERM O=C([O-])[C@@H](O)CCC[C@@H]1CCCO1 84379409 572534707 /nfs/dbraw/zinc/53/47/07/572534707.db2.gz NCUOBCIRRICXMA-SFYZADRCSA-N -1 0 188.223 0.781 10 0 ACAERM Cn1nc(C(=O)[O-])c2ccc(O)cc21 250799159 572534890 /nfs/dbraw/zinc/53/48/90/572534890.db2.gz AYNLJXFJUHUDFK-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM CCCn1ccnc1[C@@H](O)C(=O)[O-] 84379292 572534901 /nfs/dbraw/zinc/53/49/01/572534901.db2.gz DMCIHRDOFMVEDQ-ZCFIWIBFSA-N -1 0 184.195 0.411 10 0 ACAERM C/C=C/C(=O)N1CC[C@@H](CC(=O)[O-])C1 84379668 572534906 /nfs/dbraw/zinc/53/49/06/572534906.db2.gz HGPJZKISGMKQLX-SGJFDWMWSA-N -1 0 197.234 0.886 10 0 ACAERM CCCn1ccnc1[C@H](O)C(=O)[O-] 84379291 572534944 /nfs/dbraw/zinc/53/49/44/572534944.db2.gz DMCIHRDOFMVEDQ-LURJTMIESA-N -1 0 184.195 0.411 10 0 ACAERM O=C([O-])[C@H](O)CC[C@H]1CCCO1 84379463 572535016 /nfs/dbraw/zinc/53/50/16/572535016.db2.gz IGOBDJGEGOHGCB-RNFRBKRXSA-N -1 0 174.196 0.391 10 0 ACAERM CCOC(=O)/C=C/O[C@@H](C)C(=O)[O-] 238294276 572535268 /nfs/dbraw/zinc/53/52/68/572535268.db2.gz YKECGBKPRHHUOK-OVCGOVNKSA-N -1 0 188.179 0.553 10 0 ACAERM Cn1nc2cccc(O)c2c1C(=O)[O-] 250810373 572535131 /nfs/dbraw/zinc/53/51/31/572535131.db2.gz VUCYMTWBTUNUQK-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM O=C([O-])[C@H](O)CCC[C@H]1CCCO1 84379410 572535142 /nfs/dbraw/zinc/53/51/42/572535142.db2.gz NCUOBCIRRICXMA-JGVFFNPUSA-N -1 0 188.223 0.781 10 0 ACAERM COC[C@H](C(C)C)[C@H](O)C(=O)[O-] 87501691 572535153 /nfs/dbraw/zinc/53/51/53/572535153.db2.gz GBZQCSNNKPIYKO-RQJHMYQMSA-N -1 0 176.212 0.351 10 0 ACAERM CCCn1cc([C@@H](O)C(=O)[O-])cn1 84379344 572535180 /nfs/dbraw/zinc/53/51/80/572535180.db2.gz OTRPAGAQBLSXNP-SSDOTTSWSA-N -1 0 184.195 0.411 10 0 ACAERM O=C([O-])[C@H](O)CC[C@@H]1CCCO1 84379464 572535375 /nfs/dbraw/zinc/53/53/75/572535375.db2.gz IGOBDJGEGOHGCB-NKWVEPMBSA-N -1 0 174.196 0.391 10 0 ACAERM COC[C@@H](C1CC1)[C@](C)(O)C(=O)[O-] 87501765 572535382 /nfs/dbraw/zinc/53/53/82/572535382.db2.gz XUXXCSLIUFBGAC-CBAPKCEASA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])C[C@H]1CCN(C(=O)C2CC2)C1 84379705 572535443 /nfs/dbraw/zinc/53/54/43/572535443.db2.gz HOTFARBOVZRMIQ-SSDOTTSWSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])[C@@H]1[C@@H](O)[C@@H]1c1ccccc1 250801780 572535568 /nfs/dbraw/zinc/53/55/68/572535568.db2.gz FNXKGOQTXJYONE-VGMNWLOBSA-N -1 0 178.187 0.846 10 0 ACAERM CCC(=O)N1CC[C@@H](CC(=O)[O-])C1 84379672 572536605 /nfs/dbraw/zinc/53/66/05/572536605.db2.gz NEUVMRWWOIQCJN-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM CCn1nc(C)cc1C[C@@H](O)C(=O)[O-] 84379466 572535694 /nfs/dbraw/zinc/53/56/94/572535694.db2.gz GBHFSMQTYHUSOE-MRVPVSSYSA-N -1 0 198.222 0.199 10 0 ACAERM O=C([O-])[C@H](O)CCC[C@@H]1CCCO1 84379411 572535870 /nfs/dbraw/zinc/53/58/70/572535870.db2.gz NCUOBCIRRICXMA-HTQZYQBOSA-N -1 0 188.223 0.781 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2CN(c3cnco3)C[C@H]21 250772343 572535878 /nfs/dbraw/zinc/53/58/78/572535878.db2.gz NNODSZTUHIXWKP-BDINMYNLSA-N -1 0 194.190 0.441 10 0 ACAERM CCOCc1cnc(CC)[nH]c1=O 238296595 572535924 /nfs/dbraw/zinc/53/59/24/572535924.db2.gz GFTFSBRZZQNCPB-UHFFFAOYSA-N -1 0 182.223 0.869 10 0 ACAERM CC(C)C(=O)N1CC[C@H](CC(=O)[O-])C1 84379719 572535932 /nfs/dbraw/zinc/53/59/32/572535932.db2.gz WTKDALSNUAQYCL-MRVPVSSYSA-N -1 0 199.250 0.966 10 0 ACAERM CCCn1nccc1[C@@H](O)C(=O)[O-] 84379294 572535939 /nfs/dbraw/zinc/53/59/39/572535939.db2.gz YPJVQPPSXRAYST-SSDOTTSWSA-N -1 0 184.195 0.411 10 0 ACAERM O=Cc1nn(-c2ccccn2)cc1[O-] 74276644 572535949 /nfs/dbraw/zinc/53/59/49/572535949.db2.gz CJRVSGWNOLKVNE-UHFFFAOYSA-N -1 0 189.174 0.785 10 0 ACAERM O=C([O-])[C@@H]1[C@@H](O)[C@H]1c1ccccc1 250801776 572536020 /nfs/dbraw/zinc/53/60/20/572536020.db2.gz FNXKGOQTXJYONE-CIUDSAMLSA-N -1 0 178.187 0.846 10 0 ACAERM NN=c1[n-]c(Cc2ccccn2)no1 53751292 572536046 /nfs/dbraw/zinc/53/60/46/572536046.db2.gz KLUMKTQQTRDWFZ-UHFFFAOYSA-N -1 0 191.194 0.341 10 0 ACAERM CCC(=O)[C@H](CC)[NH2+][C@H](C)C(=O)[O-] 238296494 572536108 /nfs/dbraw/zinc/53/61/08/572536108.db2.gz BBADSLSIAGNWCE-RQJHMYQMSA-N -1 0 187.239 0.807 10 0 ACAERM O=C([O-])[C@H]1CCSC2(COC2)C1 74277009 572536153 /nfs/dbraw/zinc/53/61/53/572536153.db2.gz CKOQMRSKZVQECH-LURJTMIESA-N -1 0 188.248 0.983 10 0 ACAERM COC[C@H](C(C)C)[C@](C)(O)C(=O)[O-] 87501772 572536157 /nfs/dbraw/zinc/53/61/57/572536157.db2.gz SZXLBRDIMNQDPG-APPZFPTMSA-N -1 0 190.239 0.741 10 0 ACAERM COC[C@@H](C1CC1)[C@@](C)(O)C(=O)[O-] 87501763 572536224 /nfs/dbraw/zinc/53/62/24/572536224.db2.gz XUXXCSLIUFBGAC-IONNQARKSA-N -1 0 188.223 0.495 10 0 ACAERM C=CC(=O)N1CC[C@@H](CC(=O)[O-])C1 84379662 572536230 /nfs/dbraw/zinc/53/62/30/572536230.db2.gz YEKPEBJYKUMKAG-ZETCQYMHSA-N -1 0 183.207 0.496 10 0 ACAERM CCCn1nccc1[C@H](O)C(=O)[O-] 84379293 572536245 /nfs/dbraw/zinc/53/62/45/572536245.db2.gz YPJVQPPSXRAYST-ZETCQYMHSA-N -1 0 184.195 0.411 10 0 ACAERM C[C@@H](CO)Nc1ccc(C(=O)[O-])o1 63221159 572536507 /nfs/dbraw/zinc/53/65/07/572536507.db2.gz JFBFAQOFKVZKPX-YFKPBYRVSA-N -1 0 185.179 0.771 10 0 ACAERM O=C([O-])[C@@H](O)CCC[C@H]1CCCO1 84379408 572536516 /nfs/dbraw/zinc/53/65/16/572536516.db2.gz NCUOBCIRRICXMA-YUMQZZPRSA-N -1 0 188.223 0.781 10 0 ACAERM CCCn1cc([C@H](O)C(=O)[O-])cn1 84379343 572536579 /nfs/dbraw/zinc/53/65/79/572536579.db2.gz OTRPAGAQBLSXNP-ZETCQYMHSA-N -1 0 184.195 0.411 10 0 ACAERM O=C1CSC(C(=O)[O-])=N1 84327942 572536629 /nfs/dbraw/zinc/53/66/29/572536629.db2.gz RBIUPYPRDAXVBJ-UHFFFAOYSA-N -1 0 145.139 0.547 10 0 ACAERM CCOC(=O)/C=C/O[C@H](C)C(=O)[O-] 238294286 572536635 /nfs/dbraw/zinc/53/66/35/572536635.db2.gz YKECGBKPRHHUOK-BMMSZFGTSA-N -1 0 188.179 0.553 10 0 ACAERM CCn1nc(C)cc1C[C@H](O)C(=O)[O-] 84379465 572536653 /nfs/dbraw/zinc/53/66/53/572536653.db2.gz GBHFSMQTYHUSOE-QMMMGPOBSA-N -1 0 198.222 0.199 10 0 ACAERM COC[C@H](C(C)C)[C@@H](O)C(=O)[O-] 87501696 572536693 /nfs/dbraw/zinc/53/66/93/572536693.db2.gz GBZQCSNNKPIYKO-RNFRBKRXSA-N -1 0 176.212 0.351 10 0 ACAERM COC[C@@H](C(C)C)[C@](C)(O)C(=O)[O-] 87501775 572536704 /nfs/dbraw/zinc/53/67/04/572536704.db2.gz SZXLBRDIMNQDPG-CBAPKCEASA-N -1 0 190.239 0.741 10 0 ACAERM CC(C)n1ccc(C[C@@H](O)C(=O)[O-])n1 84379379 572536709 /nfs/dbraw/zinc/53/67/09/572536709.db2.gz PHIKGFVXKUHCLF-MRVPVSSYSA-N -1 0 198.222 0.452 10 0 ACAERM COC[C@@H](C1CC1)[C@H](O)C(=O)[O-] 87501679 572536732 /nfs/dbraw/zinc/53/67/32/572536732.db2.gz NNDTTZBYZFMHOO-BQBZGAKWSA-N -1 0 174.196 0.105 10 0 ACAERM CC(C)n1ccc(C[C@H](O)C(=O)[O-])n1 84379378 572536798 /nfs/dbraw/zinc/53/67/98/572536798.db2.gz PHIKGFVXKUHCLF-QMMMGPOBSA-N -1 0 198.222 0.452 10 0 ACAERM O=C([O-])[C@@H](O)CC[C@@H]1CCCO1 84379462 572536804 /nfs/dbraw/zinc/53/68/04/572536804.db2.gz IGOBDJGEGOHGCB-BQBZGAKWSA-N -1 0 174.196 0.391 10 0 ACAERM CCOC(=O)C(C)(C)C(=O)C(=O)[O-] 238293759 572536824 /nfs/dbraw/zinc/53/68/24/572536824.db2.gz IQSBWQIKGZSWIP-UHFFFAOYSA-N -1 0 188.179 0.229 10 0 ACAERM COC[C@H](C(C)C)[C@@](C)(O)C(=O)[O-] 87501777 572536844 /nfs/dbraw/zinc/53/68/44/572536844.db2.gz SZXLBRDIMNQDPG-VXNVDRBHSA-N -1 0 190.239 0.741 10 0 ACAERM C/C=C/C(=O)N1CC[C@H](CC(=O)[O-])C1 84379667 572536918 /nfs/dbraw/zinc/53/69/18/572536918.db2.gz HGPJZKISGMKQLX-UFUPEUMYSA-N -1 0 197.234 0.886 10 0 ACAERM COC[C@H](C1CC1)[C@](C)(O)C(=O)[O-] 87501770 572537029 /nfs/dbraw/zinc/53/70/29/572537029.db2.gz XUXXCSLIUFBGAC-APPZFPTMSA-N -1 0 188.223 0.495 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H](CC)C(=O)NC 238294651 572536950 /nfs/dbraw/zinc/53/69/50/572536950.db2.gz MDRYCMZTGFQMJP-BQBZGAKWSA-N -1 0 187.239 0.869 10 0 ACAERM O=C([O-])[C@@H]1CCSC2(COC2)C1 74277004 572537269 /nfs/dbraw/zinc/53/72/69/572537269.db2.gz CKOQMRSKZVQECH-ZCFIWIBFSA-N -1 0 188.248 0.983 10 0 ACAERM COC[C@H](C1CC1)[C@H](O)C(=O)[O-] 87501681 572537281 /nfs/dbraw/zinc/53/72/81/572537281.db2.gz NNDTTZBYZFMHOO-RQJHMYQMSA-N -1 0 174.196 0.105 10 0 ACAERM COC[C@@H](C(C)C)[C@@H](O)C(=O)[O-] 87501699 572537450 /nfs/dbraw/zinc/53/74/50/572537450.db2.gz GBZQCSNNKPIYKO-NKWVEPMBSA-N -1 0 176.212 0.351 10 0 ACAERM COC[C@@H](C1CC1)[C@@H](O)C(=O)[O-] 87501685 572537546 /nfs/dbraw/zinc/53/75/46/572537546.db2.gz NNDTTZBYZFMHOO-NKWVEPMBSA-N -1 0 174.196 0.105 10 0 ACAERM COC[C@@H](C(C)C)[C@@](C)(O)C(=O)[O-] 87501778 572537636 /nfs/dbraw/zinc/53/76/36/572537636.db2.gz SZXLBRDIMNQDPG-IONNQARKSA-N -1 0 190.239 0.741 10 0 ACAERM CCCOCc1nc(=O)o[n-]1 53751231 572537748 /nfs/dbraw/zinc/53/77/48/572537748.db2.gz IBAXATMQDUAMOF-UHFFFAOYSA-N -1 0 158.157 0.702 10 0 ACAERM COC[C@H](C1CC1)[C@@](C)(O)C(=O)[O-] 87501769 572537884 /nfs/dbraw/zinc/53/78/84/572537884.db2.gz XUXXCSLIUFBGAC-VXNVDRBHSA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])CC[C@@H](O)c1ncns1 74278060 572538473 /nfs/dbraw/zinc/53/84/73/572538473.db2.gz QNIWIKCCDLMZLH-SCSAIBSYSA-N -1 0 188.208 0.436 10 0 ACAERM O=C([O-])CC[C@H](O)c1ncns1 74278063 572538845 /nfs/dbraw/zinc/53/88/45/572538845.db2.gz QNIWIKCCDLMZLH-BYPYZUCNSA-N -1 0 188.208 0.436 10 0 ACAERM CC(C)N/C=C\C(=O)[O-] 207836675 572538946 /nfs/dbraw/zinc/53/89/46/572538946.db2.gz RJUHFSLJGRPULP-ARJAWSKDSA-N -1 0 129.159 0.583 10 0 ACAERM Cc1noc([N-]c2ccn(C)n2)n1 235968216 572539269 /nfs/dbraw/zinc/53/92/69/572539269.db2.gz BBEVNSKGNQOXOO-UHFFFAOYSA-N -1 0 179.183 0.855 10 0 ACAERM Cc1ccn2nnc(C(=O)[O-])c2c1 107125693 572539322 /nfs/dbraw/zinc/53/93/22/572539322.db2.gz XICSVNXWOKSZQZ-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CCOC(=O)C[C@@H](F)C(=O)[O-] 238297853 572539510 /nfs/dbraw/zinc/53/95/10/572539510.db2.gz ZHOIAPQJVQTSHF-SCSAIBSYSA-N -1 0 164.132 0.362 10 0 ACAERM Cc1nc(N)nc(C(=O)[O-])c1Cl 74278404 572539526 /nfs/dbraw/zinc/53/95/26/572539526.db2.gz UNYSRKFJRPTFHX-UHFFFAOYSA-N -1 0 187.586 0.719 10 0 ACAERM C[C@H](CN1C[C@H]2C[C@H]2C1=O)C(=O)[O-] 251066292 572540170 /nfs/dbraw/zinc/54/01/70/572540170.db2.gz DIYLHDVTZWQOMP-FSDSQADBSA-N -1 0 183.207 0.185 10 0 ACAERM CC[C@H](CCC(=O)[O-])CC(N)=O 238298051 572540533 /nfs/dbraw/zinc/54/05/33/572540533.db2.gz BSLUNOTVHFEGRH-ZCFIWIBFSA-N -1 0 173.212 0.753 10 0 ACAERM Cc1cccc2c(C(=O)[O-])nnn12 107125697 572540878 /nfs/dbraw/zinc/54/08/78/572540878.db2.gz QPMYCQNPDLGMEE-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1cccn2nnc(C(=O)[O-])c12 107125689 572541433 /nfs/dbraw/zinc/54/14/33/572541433.db2.gz KVNWEMREVPCEPJ-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM O=C([O-])[C@H](CCO)c1ncsn1 74278066 572540963 /nfs/dbraw/zinc/54/09/63/572540963.db2.gz PPAVYDIUEMCNIL-SCSAIBSYSA-N -1 0 188.208 0.089 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CC(O)(C2CC2)C1 84377151 572541252 /nfs/dbraw/zinc/54/12/52/572541252.db2.gz RETHCGNLQMLRSN-QMMMGPOBSA-N -1 0 199.250 0.306 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CC(O)(CC)C1 84360185 572541321 /nfs/dbraw/zinc/54/13/21/572541321.db2.gz IEMQEIPOJSATOG-ZETCQYMHSA-N -1 0 187.239 0.306 10 0 ACAERM O=C([O-])Cc1ccn2nncc2c1 107125686 572541348 /nfs/dbraw/zinc/54/13/48/572541348.db2.gz ILHWMXQHIPXECC-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM CC[C@H](C)[C@@H](NC(C)=O)C(=O)[S-] 238298059 572541539 /nfs/dbraw/zinc/54/15/39/572541539.db2.gz HPGIJLPTYVNTDU-CAHLUQPWSA-N -1 0 189.280 0.994 10 0 ACAERM CCCC1(O)CN([C@@H](C)C(=O)[O-])C1 84374718 572541637 /nfs/dbraw/zinc/54/16/37/572541637.db2.gz QOPRVLJCPLSTJI-ZETCQYMHSA-N -1 0 187.239 0.306 10 0 ACAERM O=C([O-])[C@@H](CCO)c1ncsn1 74278069 572541702 /nfs/dbraw/zinc/54/17/02/572541702.db2.gz PPAVYDIUEMCNIL-BYPYZUCNSA-N -1 0 188.208 0.089 10 0 ACAERM CCOC(=O)c1c(C(=O)[O-])n[nH]c1C 238298146 572541922 /nfs/dbraw/zinc/54/19/22/572541922.db2.gz VGNJZGKPPVZDLM-UHFFFAOYSA-N -1 0 198.178 0.593 10 0 ACAERM C[C@H](CN1CC[C@H]2C[C@H]2C1=O)C(=O)[O-] 251150924 572542168 /nfs/dbraw/zinc/54/21/68/572542168.db2.gz YFCKTYQMGYDYTR-GJMOJQLCSA-N -1 0 197.234 0.576 10 0 ACAERM CC[C@H](C(=O)[O-])N1CC(O)(C2CC2)C1 84377152 572542442 /nfs/dbraw/zinc/54/24/42/572542442.db2.gz RETHCGNLQMLRSN-MRVPVSSYSA-N -1 0 199.250 0.306 10 0 ACAERM CC[C@H](CCCC(=O)[O-])C(N)=O 238298496 572543376 /nfs/dbraw/zinc/54/33/76/572543376.db2.gz TVRCRRIIVMYBFY-ZCFIWIBFSA-N -1 0 173.212 0.753 10 0 ACAERM CCOC(=O)[C@@H](C)OCC(=O)[O-] 238299664 572543382 /nfs/dbraw/zinc/54/33/82/572543382.db2.gz SKYWJCJLNNZIAO-RXMQYKEDSA-N -1 0 176.168 0.039 10 0 ACAERM CCCC1(O)CN([C@H](C)C(=O)[O-])C1 84374719 572543700 /nfs/dbraw/zinc/54/37/00/572543700.db2.gz QOPRVLJCPLSTJI-SSDOTTSWSA-N -1 0 187.239 0.306 10 0 ACAERM CC[C@H](C(=O)[O-])N1CC(O)(CC)C1 84360188 572543827 /nfs/dbraw/zinc/54/38/27/572543827.db2.gz IEMQEIPOJSATOG-SSDOTTSWSA-N -1 0 187.239 0.306 10 0 ACAERM CCOC(=O)n1cc(N)c(C(=O)[O-])n1 238300992 572543889 /nfs/dbraw/zinc/54/38/89/572543889.db2.gz APLJADKYCCRBSU-UHFFFAOYSA-N -1 0 199.166 0.168 10 0 ACAERM O=C([O-])c1cnsc1-n1nccn1 584907485 572543989 /nfs/dbraw/zinc/54/39/89/572543989.db2.gz WEPBXGYRFVUGOL-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM CCOC(=O)n1nc(C(=O)[O-])cc1C 238301349 572544565 /nfs/dbraw/zinc/54/45/65/572544565.db2.gz XGMJMMGUEPFMCP-UHFFFAOYSA-N -1 0 198.178 0.894 10 0 ACAERM CN1CC2(C[C@H](C(=O)[O-])CCO2)C1 74281603 572544231 /nfs/dbraw/zinc/54/42/31/572544231.db2.gz CQIQUJJTZPMXHP-SSDOTTSWSA-N -1 0 185.223 0.182 10 0 ACAERM CC[C@]1(C(=O)OC)C[C@H]1C(=O)[O-] 238301150 572544236 /nfs/dbraw/zinc/54/42/36/572544236.db2.gz ITLAOINAPIACSD-XNCJUZBTSA-N -1 0 172.180 0.660 10 0 ACAERM CC[S@@](=O)/C=C\C(=O)[O-] 307797386 572544289 /nfs/dbraw/zinc/54/42/89/572544289.db2.gz DNYCFOWGUPPYQX-ZBJFTSOASA-N -1 0 148.183 0.353 10 0 ACAERM CNC(=O)O[P@@](=O)([O-])OC(C)C 238300430 572544360 /nfs/dbraw/zinc/54/43/60/572544360.db2.gz QYVFRTFSSNLLBM-UHFFFAOYSA-N -1 0 197.127 0.868 10 0 ACAERM CC[C@]1(C(=O)OC)C[C@@H]1C(=O)[O-] 238301116 572544463 /nfs/dbraw/zinc/54/44/63/572544463.db2.gz ITLAOINAPIACSD-XRGYYRRGSA-N -1 0 172.180 0.660 10 0 ACAERM O=C([O-])C(=O)CCc1nccs1 74281693 572544520 /nfs/dbraw/zinc/54/45/20/572544520.db2.gz IDIGRIMACJYWSS-UHFFFAOYSA-N -1 0 185.204 0.729 10 0 ACAERM CC[C@@](CC(C)C)(C(N)=O)C(=O)[O-] 238300809 572544639 /nfs/dbraw/zinc/54/46/39/572544639.db2.gz SCLHAVLPEVJFMA-SECBINFHSA-N -1 0 187.239 0.999 10 0 ACAERM CCOC(=S)N(C)CC(=O)[O-] 238301528 572544670 /nfs/dbraw/zinc/54/46/70/572544670.db2.gz BPODLKHIEVMFSX-UHFFFAOYSA-N -1 0 177.225 0.324 10 0 ACAERM CCOC(=O)n1cc(C)c(C(=O)[O-])n1 238300921 572544739 /nfs/dbraw/zinc/54/47/39/572544739.db2.gz UVNJGKIUMGGUDG-UHFFFAOYSA-N -1 0 198.178 0.894 10 0 ACAERM CC(C)N1C(=O)C[C@H](C(=O)[O-])[C@H]1C 74281598 572544841 /nfs/dbraw/zinc/54/48/41/572544841.db2.gz WFYMQEJPDRHPRJ-RQJHMYQMSA-N -1 0 185.223 0.716 10 0 ACAERM O=C([O-])[C@@H]1CCOC[C@]12CCOC2 74280680 572544852 /nfs/dbraw/zinc/54/48/52/572544852.db2.gz IAAPZKPUGUEMJZ-CBAPKCEASA-N -1 0 186.207 0.514 10 0 ACAERM O=C([O-])c1nnc2n1CCSC2 74281678 572544912 /nfs/dbraw/zinc/54/49/12/572544912.db2.gz BSIVNRNJVDUVGY-UHFFFAOYSA-N -1 0 185.208 0.223 10 0 ACAERM CCCN1CCN(CC(=O)[O-])C1=O 74280654 572545082 /nfs/dbraw/zinc/54/50/82/572545082.db2.gz VTHKNDCFUILWBB-UHFFFAOYSA-N -1 0 186.211 0.219 10 0 ACAERM CN(C)[C@H](C(=O)[O-])c1ccsn1 74280447 572545097 /nfs/dbraw/zinc/54/50/97/572545097.db2.gz XCPAWCFIAUJHHA-LURJTMIESA-N -1 0 186.236 0.830 10 0 ACAERM CN(C)[C@@H](C(=O)[O-])c1ccsn1 74280448 572545117 /nfs/dbraw/zinc/54/51/17/572545117.db2.gz XCPAWCFIAUJHHA-ZCFIWIBFSA-N -1 0 186.236 0.830 10 0 ACAERM C[C@H](O)c1nc(CCC(=O)[O-])no1 74280751 572545139 /nfs/dbraw/zinc/54/51/39/572545139.db2.gz KOUPXRUDRVDLHH-BYPYZUCNSA-N -1 0 186.167 0.140 10 0 ACAERM O=C([O-])[C@H]1CCOC[C@@]12CCOC2 74280688 572545217 /nfs/dbraw/zinc/54/52/17/572545217.db2.gz IAAPZKPUGUEMJZ-VXNVDRBHSA-N -1 0 186.207 0.514 10 0 ACAERM COc1nonc1CCCC(=O)[O-] 74280748 572545292 /nfs/dbraw/zinc/54/52/92/572545292.db2.gz IXFZNESQAVYESF-UHFFFAOYSA-N -1 0 186.167 0.486 10 0 ACAERM CCN1CCN([C@@H](C)C(=O)[O-])C1=O 74280646 572545557 /nfs/dbraw/zinc/54/55/57/572545557.db2.gz PFINSAOERPXYRQ-LURJTMIESA-N -1 0 186.211 0.217 10 0 ACAERM CC[C@H](C(=O)[O-])C(C)(C)C(N)=O 238303746 572545593 /nfs/dbraw/zinc/54/55/93/572545593.db2.gz CMYXHPCSDUAMHH-RXMQYKEDSA-N -1 0 173.212 0.609 10 0 ACAERM CN1CC2(C[C@@H](C(=O)[O-])CCO2)C1 74281607 572545627 /nfs/dbraw/zinc/54/56/27/572545627.db2.gz CQIQUJJTZPMXHP-ZETCQYMHSA-N -1 0 185.223 0.182 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCCN(C)C1=O 74280666 572545895 /nfs/dbraw/zinc/54/58/95/572545895.db2.gz JPHCCIQVWDMLJE-LURJTMIESA-N -1 0 186.211 0.217 10 0 ACAERM CN(CC(=O)[O-])[C@@H]1CCCCC1=O 74281642 572546038 /nfs/dbraw/zinc/54/60/38/572546038.db2.gz FQABPOAXXYIGLL-SSDOTTSWSA-N -1 0 185.223 0.515 10 0 ACAERM CNO[C@@H](CC(C)C)C(=O)[O-] 238310008 572547655 /nfs/dbraw/zinc/54/76/55/572547655.db2.gz CDQRUXRYOVZPAQ-LURJTMIESA-N -1 0 161.201 0.637 10 0 ACAERM CN(CC(=O)[O-])Cc1ccsn1 74280444 572546262 /nfs/dbraw/zinc/54/62/62/572546262.db2.gz KGSJDCHONCQXHF-UHFFFAOYSA-N -1 0 186.236 0.660 10 0 ACAERM O=C([O-])C1(c2cnsc2)COC1 74281685 572546366 /nfs/dbraw/zinc/54/63/66/572546366.db2.gz GDCGECDQYCUIPK-UHFFFAOYSA-N -1 0 185.204 0.496 10 0 ACAERM CNN[C@H](CC(=O)[O-])c1ccccc1 238309611 572547665 /nfs/dbraw/zinc/54/76/65/572547665.db2.gz RFWLKUMXXBKHGR-SECBINFHSA-N -1 0 194.234 0.926 10 0 ACAERM C[C@@H](O)c1nc(CCC(=O)[O-])no1 74280752 572546514 /nfs/dbraw/zinc/54/65/14/572546514.db2.gz KOUPXRUDRVDLHH-SCSAIBSYSA-N -1 0 186.167 0.140 10 0 ACAERM O=C([O-])[C@H]1CCOC[C@]12CCOC2 74280684 572546604 /nfs/dbraw/zinc/54/66/04/572546604.db2.gz IAAPZKPUGUEMJZ-APPZFPTMSA-N -1 0 186.207 0.514 10 0 ACAERM CC[C@]1(CCC(=O)[O-])CCO[C@@H]1O 238309583 572546637 /nfs/dbraw/zinc/54/66/37/572546637.db2.gz WLMICLUFQUNNIQ-IUCAKERBSA-N -1 0 188.223 0.986 10 0 ACAERM CC[C@@]1(C(=O)OC)C[C@@H]1C(=O)[O-] 238306135 572546822 /nfs/dbraw/zinc/54/68/22/572546822.db2.gz ITLAOINAPIACSD-SVGQVSJJSA-N -1 0 172.180 0.660 10 0 ACAERM CCO[P@@](=O)([O-])OC[C@@H](C)O 238310225 572546824 /nfs/dbraw/zinc/54/68/24/572546824.db2.gz ITEHELXVBHIKBY-RXMQYKEDSA-N -1 0 184.128 0.521 10 0 ACAERM CCN1CCN(CCC(=O)[O-])C1=O 74280657 572546875 /nfs/dbraw/zinc/54/68/75/572546875.db2.gz LRCLHGRWBSTXRQ-UHFFFAOYSA-N -1 0 186.211 0.219 10 0 ACAERM CCO[P@@](C)(=O)NCC(=O)[O-] 238309080 572547238 /nfs/dbraw/zinc/54/72/38/572547238.db2.gz GAWISMRKBCWPGS-LLVKDONJSA-N -1 0 181.128 0.520 10 0 ACAERM CN(C(=O)N1CC(C(=O)[O-])C1)C1CC1 84407688 572547280 /nfs/dbraw/zinc/54/72/80/572547280.db2.gz XQCVEKKYFQDCMJ-UHFFFAOYSA-N -1 0 198.222 0.217 10 0 ACAERM CNO[C@H](CC(C)C)C(=O)[O-] 238310056 572547438 /nfs/dbraw/zinc/54/74/38/572547438.db2.gz CDQRUXRYOVZPAQ-ZCFIWIBFSA-N -1 0 161.201 0.637 10 0 ACAERM C[C@](O)(CCc1ccon1)C(=O)[O-] 74281985 572547461 /nfs/dbraw/zinc/54/74/61/572547461.db2.gz VCCQYPFNTOWKSZ-QMMMGPOBSA-N -1 0 185.179 0.443 10 0 ACAERM CCO[C@@H](C)C[C@H](O)C(=O)[O-] 238305788 572547463 /nfs/dbraw/zinc/54/74/63/572547463.db2.gz YUFDQPZZLJVWRF-WDSKDSINSA-N -1 0 162.185 0.247 10 0 ACAERM Cc1ncoc1[C@@H](O)CCC(=O)[O-] 74281972 572547497 /nfs/dbraw/zinc/54/74/97/572547497.db2.gz DPYKDKNCNDZJIP-LURJTMIESA-N -1 0 185.179 0.881 10 0 ACAERM CCO[C@](O)(C(=O)[O-])C(F)(F)F 238306170 572547677 /nfs/dbraw/zinc/54/76/77/572547677.db2.gz FMLWNJCVDZDWTL-SCSAIBSYSA-N -1 0 188.101 0.358 10 0 ACAERM COCc1nc(C)c(CC(=O)[O-])o1 74281940 572547512 /nfs/dbraw/zinc/54/75/12/572547512.db2.gz GTKASVYHLDHVKE-UHFFFAOYSA-N -1 0 185.179 0.757 10 0 ACAERM CNN[C@@H](CC(=O)[O-])c1ccccc1 238309593 572547543 /nfs/dbraw/zinc/54/75/43/572547543.db2.gz RFWLKUMXXBKHGR-VIFPVBQESA-N -1 0 194.234 0.926 10 0 ACAERM Cc1nc([C@H](O)CCC(=O)[O-])n[nH]1 74281910 572549176 /nfs/dbraw/zinc/54/91/76/572549176.db2.gz UYPZBXNCWJTGAF-RXMQYKEDSA-N -1 0 185.183 0.011 10 0 ACAERM CC[C@]1(CCC(=O)[O-])CCO[C@H]1O 238309586 572547595 /nfs/dbraw/zinc/54/75/95/572547595.db2.gz WLMICLUFQUNNIQ-BDAKNGLRSA-N -1 0 188.223 0.986 10 0 ACAERM CC[C@H](O)[C@@H](C(=O)[O-])[C@@H]1CCCO1 238314687 572549936 /nfs/dbraw/zinc/54/99/36/572549936.db2.gz QLBDJHSKWFXEHK-BIIVOSGPSA-N -1 0 188.223 0.637 10 0 ACAERM Cc1ncoc1[C@H](O)CCC(=O)[O-] 74281971 572548150 /nfs/dbraw/zinc/54/81/50/572548150.db2.gz DPYKDKNCNDZJIP-ZCFIWIBFSA-N -1 0 185.179 0.881 10 0 ACAERM Cc1oncc1[C@H](O)CCC(=O)[O-] 74281974 572548301 /nfs/dbraw/zinc/54/83/01/572548301.db2.gz HNKQXFFDAHKKQK-SSDOTTSWSA-N -1 0 185.179 0.881 10 0 ACAERM CCO[P@@](=O)([O-])OC[C@H](C)O 238310235 572548315 /nfs/dbraw/zinc/54/83/15/572548315.db2.gz ITEHELXVBHIKBY-YFKPBYRVSA-N -1 0 184.128 0.521 10 0 ACAERM CNO[C@@H](C(=O)[O-])c1ccccc1 238309988 572548336 /nfs/dbraw/zinc/54/83/36/572548336.db2.gz MPIPFYOROADUDX-MRVPVSSYSA-N -1 0 181.191 0.963 10 0 ACAERM CCO[P@@](=O)([O-])CCCCO 238309901 572548395 /nfs/dbraw/zinc/54/83/95/572548395.db2.gz BHMSYJGAFVNWEY-UHFFFAOYSA-N -1 0 182.156 0.981 10 0 ACAERM C[C@H](NCc1cnco1)C(=O)[O-] 84414605 572548492 /nfs/dbraw/zinc/54/84/92/572548492.db2.gz JHXKJMHVLZTWSF-YFKPBYRVSA-N -1 0 170.168 0.237 10 0 ACAERM Cc1cnc([C@@H](O)CCC(=O)[O-])o1 74281970 572548652 /nfs/dbraw/zinc/54/86/52/572548652.db2.gz BLOIFPPJSRPNHK-LURJTMIESA-N -1 0 185.179 0.881 10 0 ACAERM CCO[C@@H](C)C[C@@H](O)C(=O)[O-] 238305662 572548748 /nfs/dbraw/zinc/54/87/48/572548748.db2.gz YUFDQPZZLJVWRF-NTSWFWBYSA-N -1 0 162.185 0.247 10 0 ACAERM CNO[C@H](C(=O)[O-])c1ccccc1 238310039 572548976 /nfs/dbraw/zinc/54/89/76/572548976.db2.gz MPIPFYOROADUDX-QMMMGPOBSA-N -1 0 181.191 0.963 10 0 ACAERM Cc1nc([C@@H](O)CCC(=O)[O-])n[nH]1 74281914 572548978 /nfs/dbraw/zinc/54/89/78/572548978.db2.gz UYPZBXNCWJTGAF-YFKPBYRVSA-N -1 0 185.183 0.011 10 0 ACAERM CNNC(=S)SCCC(=O)[O-] 238309193 572548985 /nfs/dbraw/zinc/54/89/85/572548985.db2.gz QNOUDSITBSKXAE-UHFFFAOYSA-N -1 0 194.281 0.203 10 0 ACAERM CCO[P@@](=O)([O-])OC(=O)[C@@H](C)N 238310144 572549041 /nfs/dbraw/zinc/54/90/41/572549041.db2.gz GXTSVHYJTIBRQM-SCSAIBSYSA-N -1 0 197.127 0.014 10 0 ACAERM Cc1cnc([C@H](O)CCC(=O)[O-])o1 74281966 572549250 /nfs/dbraw/zinc/54/92/50/572549250.db2.gz BLOIFPPJSRPNHK-ZCFIWIBFSA-N -1 0 185.179 0.881 10 0 ACAERM CC(C)[C@@H]1[C@@H](C(=O)[O-])CC(=O)N1C 74281595 572549414 /nfs/dbraw/zinc/54/94/14/572549414.db2.gz ZIFBJITWESHJDT-POYBYMJQSA-N -1 0 185.223 0.574 10 0 ACAERM CC(C)[C@H](NCc1cnco1)C(=O)[O-] 84414696 572549559 /nfs/dbraw/zinc/54/95/59/572549559.db2.gz CQINYQXCCDVSTJ-QMMMGPOBSA-N -1 0 198.222 0.873 10 0 ACAERM CCc1oc(CC(=O)[O-])nc1OC 74281950 572549623 /nfs/dbraw/zinc/54/96/23/572549623.db2.gz BSVGFQJHMFZXJE-UHFFFAOYSA-N -1 0 185.179 0.873 10 0 ACAERM CN[C@@H](C(=O)[O-])P(=O)(OC)OC 238314698 572549666 /nfs/dbraw/zinc/54/96/66/572549666.db2.gz BGNOTYJIBTZCNV-SCSAIBSYSA-N -1 0 197.127 0.102 10 0 ACAERM C[C@@](O)(CCc1ccon1)C(=O)[O-] 74281982 572549760 /nfs/dbraw/zinc/54/97/60/572549760.db2.gz VCCQYPFNTOWKSZ-MRVPVSSYSA-N -1 0 185.179 0.443 10 0 ACAERM COC(=O)NCc1occc1C(=O)[O-] 238314654 572549797 /nfs/dbraw/zinc/54/97/97/572549797.db2.gz VDIMPGUWUJRALV-UHFFFAOYSA-N -1 0 199.162 0.834 10 0 ACAERM Cc1oncc1[C@@H](O)CCC(=O)[O-] 74281977 572550108 /nfs/dbraw/zinc/55/01/08/572550108.db2.gz HNKQXFFDAHKKQK-ZETCQYMHSA-N -1 0 185.179 0.881 10 0 ACAERM C[C@@H](NCc1cnco1)C(=O)[O-] 84414608 572550009 /nfs/dbraw/zinc/55/00/09/572550009.db2.gz JHXKJMHVLZTWSF-RXMQYKEDSA-N -1 0 170.168 0.237 10 0 ACAERM CC[C@H](O)[C@H](C(=O)[O-])[C@@H]1CCCO1 238311445 572550173 /nfs/dbraw/zinc/55/01/73/572550173.db2.gz QLBDJHSKWFXEHK-FXQIFTODSA-N -1 0 188.223 0.637 10 0 ACAERM CCOC(OCC)c1cc(=O)[nH][n-]1 238310811 572550282 /nfs/dbraw/zinc/55/02/82/572550282.db2.gz OACUTXBTUIMPSN-UHFFFAOYSA-N -1 0 186.211 0.261 10 0 ACAERM CCO[P@](C)(=O)NCC(=O)[O-] 238312225 572550412 /nfs/dbraw/zinc/55/04/12/572550412.db2.gz GAWISMRKBCWPGS-NSHDSACASA-N -1 0 181.128 0.520 10 0 ACAERM COC(=O)NC[C@](C)(F)C(=O)[O-] 238314310 572550615 /nfs/dbraw/zinc/55/06/15/572550615.db2.gz QJXNMKFQSNWUTN-LURJTMIESA-N -1 0 179.147 0.155 10 0 ACAERM C[C@H]1COc2noc(C(=O)[O-])c2N1 74284229 572550638 /nfs/dbraw/zinc/55/06/38/572550638.db2.gz QARHIUYLKPCZGS-VKHMYHEASA-N -1 0 184.151 0.566 10 0 ACAERM Cc1nc(C)n(C)c1[C@H](O)C(=O)[O-] 74284182 572550943 /nfs/dbraw/zinc/55/09/43/572550943.db2.gz OBCCEJUHPWQJIB-ZETCQYMHSA-N -1 0 184.195 0.155 10 0 ACAERM Cc1nc([C@@H](O)C(=O)[O-])n(C)c1C 74284175 572551191 /nfs/dbraw/zinc/55/11/91/572551191.db2.gz KSMFCUJTLNYEGW-ZCFIWIBFSA-N -1 0 184.195 0.155 10 0 ACAERM COc1c(CCC(=O)[O-])cnn1C 74284146 572551460 /nfs/dbraw/zinc/55/14/60/572551460.db2.gz VJVDYLLGJRZJGF-UHFFFAOYSA-N -1 0 184.195 0.446 10 0 ACAERM COC[C@@H](CC(=O)[O-])c1cn[nH]c1 74284127 572551597 /nfs/dbraw/zinc/55/15/97/572551597.db2.gz NXDKLYVNVKWRQZ-ZCFIWIBFSA-N -1 0 184.195 0.614 10 0 ACAERM CC(C)[C@@H](NCc1cnco1)C(=O)[O-] 84414702 572551797 /nfs/dbraw/zinc/55/17/97/572551797.db2.gz CQINYQXCCDVSTJ-MRVPVSSYSA-N -1 0 198.222 0.873 10 0 ACAERM C[C@@H]1COc2c(noc2C(=O)[O-])N1 74284233 572551804 /nfs/dbraw/zinc/55/18/04/572551804.db2.gz VKNHQGSQJIOQSY-GSVOUGTGSA-N -1 0 184.151 0.566 10 0 ACAERM Cc1nn(C)cc1[C@](C)(O)C(=O)[O-] 74284166 572551836 /nfs/dbraw/zinc/55/18/36/572551836.db2.gz VAWBFMKPUJMIHG-QMMMGPOBSA-N -1 0 184.195 0.021 10 0 ACAERM O=C([O-])[C@H]1CC(c2ccncn2)=NO1 69638193 572552002 /nfs/dbraw/zinc/55/20/02/572552002.db2.gz DHVQTVZYTHDFNM-SSDOTTSWSA-N -1 0 193.162 0.054 10 0 ACAERM Cc1cnn(C)c1[C@](C)(O)C(=O)[O-] 74284162 572552348 /nfs/dbraw/zinc/55/23/48/572552348.db2.gz MIDDDNKGJKADHX-QMMMGPOBSA-N -1 0 184.195 0.021 10 0 ACAERM Cc1c([C@](C)(O)C(=O)[O-])cnn1C 74284154 572552618 /nfs/dbraw/zinc/55/26/18/572552618.db2.gz PKADPCGANXIIOH-QMMMGPOBSA-N -1 0 184.195 0.021 10 0 ACAERM Cc1nn(C)c([C@H](O)C(=O)[O-])c1C 74284178 572552663 /nfs/dbraw/zinc/55/26/63/572552663.db2.gz SKHXBXMDSZGURW-ZETCQYMHSA-N -1 0 184.195 0.155 10 0 ACAERM Cc1c([C@H](O)CC(=O)[O-])cnn1C 74284136 572552948 /nfs/dbraw/zinc/55/29/48/572552948.db2.gz FICQHVJOVLIKEC-SSDOTTSWSA-N -1 0 184.195 0.237 10 0 ACAERM Cc1nn(C)cc1[C@@](C)(O)C(=O)[O-] 74284169 572553046 /nfs/dbraw/zinc/55/30/46/572553046.db2.gz VAWBFMKPUJMIHG-MRVPVSSYSA-N -1 0 184.195 0.021 10 0 ACAERM CC[C@H](C(=O)[O-])n1c(C)c[nH]c1=O 74284152 572553134 /nfs/dbraw/zinc/55/31/34/572553134.db2.gz QAXOHFWPGRQGLO-ZCFIWIBFSA-N -1 0 184.195 0.521 10 0 ACAERM Cc1nn(C)c([C@@H](O)C(=O)[O-])c1C 74284180 572553165 /nfs/dbraw/zinc/55/31/65/572553165.db2.gz SKHXBXMDSZGURW-SSDOTTSWSA-N -1 0 184.195 0.155 10 0 ACAERM CC[C@@H](C(=O)[O-])n1c(C)c[nH]c1=O 74284150 572553223 /nfs/dbraw/zinc/55/32/23/572553223.db2.gz QAXOHFWPGRQGLO-LURJTMIESA-N -1 0 184.195 0.521 10 0 ACAERM Cc1cn(CCCC(=O)[O-])c(=O)[nH]1 74284148 572553518 /nfs/dbraw/zinc/55/35/18/572553518.db2.gz QVYFUBHUPOSPLW-UHFFFAOYSA-N -1 0 184.195 0.350 10 0 ACAERM Cc1cnn(C)c1[C@@](C)(O)C(=O)[O-] 74284165 572553538 /nfs/dbraw/zinc/55/35/38/572553538.db2.gz MIDDDNKGJKADHX-MRVPVSSYSA-N -1 0 184.195 0.021 10 0 ACAERM Cc1c([C@@H](O)CC(=O)[O-])cnn1C 74284139 572553716 /nfs/dbraw/zinc/55/37/16/572553716.db2.gz FICQHVJOVLIKEC-ZETCQYMHSA-N -1 0 184.195 0.237 10 0 ACAERM CN1CCOc2onc(C(=O)[O-])c21 74284230 572553748 /nfs/dbraw/zinc/55/37/48/572553748.db2.gz ROAIQHLJTJDXJJ-UHFFFAOYSA-N -1 0 184.151 0.201 10 0 ACAERM O=C([O-])[C@@H]1CC(c2ccncn2)=NO1 69638191 572553762 /nfs/dbraw/zinc/55/37/62/572553762.db2.gz DHVQTVZYTHDFNM-ZETCQYMHSA-N -1 0 193.162 0.054 10 0 ACAERM Cc1c(CCCC(=O)[O-])[nH][nH]c1=O 74284130 572553906 /nfs/dbraw/zinc/55/39/06/572553906.db2.gz BDQIFSMPIKPPRU-UHFFFAOYSA-N -1 0 184.195 0.831 10 0 ACAERM Cc1n[nH]cc1[C@@H](O)CCC(=O)[O-] 74284118 572553917 /nfs/dbraw/zinc/55/39/17/572553917.db2.gz VDWJXSYUAYCMNC-ZETCQYMHSA-N -1 0 184.195 0.616 10 0 ACAERM C[C@H](CCN1C[C@H]2C[C@H]2C1=O)C(=O)[O-] 251205718 572555097 /nfs/dbraw/zinc/55/50/97/572555097.db2.gz LOLZDCLIBHXVGS-BWZBUEFSSA-N -1 0 197.234 0.576 10 0 ACAERM Cc1[nH]c(=O)[nH]c1CCCC(=O)[O-] 74284124 572554334 /nfs/dbraw/zinc/55/43/34/572554334.db2.gz ZOHIWGQVXPUFIK-UHFFFAOYSA-N -1 0 184.195 0.419 10 0 ACAERM Cc1nc(C)c([C@@](C)(O)C(=O)[O-])[nH]1 74284161 572554527 /nfs/dbraw/zinc/55/45/27/572554527.db2.gz JHIWVNMZJLQOSG-MRVPVSSYSA-N -1 0 184.195 0.319 10 0 ACAERM Cc1c([C@@](C)(O)C(=O)[O-])cnn1C 74284157 572554542 /nfs/dbraw/zinc/55/45/42/572554542.db2.gz PKADPCGANXIIOH-MRVPVSSYSA-N -1 0 184.195 0.021 10 0 ACAERM Cc1nc(C)n(C)c1[C@@H](O)C(=O)[O-] 74284184 572554611 /nfs/dbraw/zinc/55/46/11/572554611.db2.gz OBCCEJUHPWQJIB-SSDOTTSWSA-N -1 0 184.195 0.155 10 0 ACAERM COC(=O)NC[C@@](C)(F)C(=O)[O-] 238313834 572555252 /nfs/dbraw/zinc/55/52/52/572555252.db2.gz QJXNMKFQSNWUTN-ZCFIWIBFSA-N -1 0 179.147 0.155 10 0 ACAERM C[C@H](N)c1nc(/C=C\C(=O)[O-])co1 308061581 572556380 /nfs/dbraw/zinc/55/63/80/572556380.db2.gz HYAHHDGPRFFSNH-KQLGLEPJSA-N -1 0 182.179 0.792 10 0 ACAERM CN(CC(=O)[O-])[C@@H](O)c1ccncc1 238318733 572557877 /nfs/dbraw/zinc/55/78/77/572557877.db2.gz CNZBBBBTQSMDMI-VIFPVBQESA-N -1 0 196.206 0.089 10 0 ACAERM C[C@@H](N)c1nc(/C=C\C(=O)[O-])co1 308061583 572557949 /nfs/dbraw/zinc/55/79/49/572557949.db2.gz HYAHHDGPRFFSNH-RLUJCOFPSA-N -1 0 182.179 0.792 10 0 ACAERM CN(CC(=O)[O-])[C@H](O)c1ccncc1 238318786 572558592 /nfs/dbraw/zinc/55/85/92/572558592.db2.gz CNZBBBBTQSMDMI-SECBINFHSA-N -1 0 196.206 0.089 10 0 ACAERM O=C([O-])/C=C\NCCF 307809596 572558654 /nfs/dbraw/zinc/55/86/54/572558654.db2.gz MRCGCKUXTXGULM-IWQZZHSRSA-N -1 0 133.122 0.144 10 0 ACAERM C[C@H](c1cnn(C)c1)N(O)C(N)=O 74283918 572558921 /nfs/dbraw/zinc/55/89/21/572558921.db2.gz UBRYXDQFHWUUKB-RXMQYKEDSA-N -1 0 184.199 0.251 10 0 ACAERM C[C@@H](c1cnn(C)c1)N(O)C(N)=O 74283916 572559100 /nfs/dbraw/zinc/55/91/00/572559100.db2.gz UBRYXDQFHWUUKB-YFKPBYRVSA-N -1 0 184.199 0.251 10 0 ACAERM Cc1n[nH]cc1[C@H](C)N(O)C(N)=O 74283934 572559273 /nfs/dbraw/zinc/55/92/73/572559273.db2.gz PCSIGKWDNUSFLR-YFKPBYRVSA-N -1 0 184.199 0.549 10 0 ACAERM O=C([O-])[C@@H]1C(=O)NC[C@@H]2CCC[C@H]12 251277129 572559303 /nfs/dbraw/zinc/55/93/03/572559303.db2.gz MKKCITLQZWXZNT-ACZMJKKPSA-N -1 0 183.207 0.233 10 0 ACAERM O=C([O-])[C@H]1CNCc2nscc21 74283800 572559347 /nfs/dbraw/zinc/55/93/47/572559347.db2.gz UGYDFFGCSVWEOY-BYPYZUCNSA-N -1 0 184.220 0.415 10 0 ACAERM CC[C@H]1C[C@@]1(OC(C)=O)C(=O)[O-] 238323028 572559507 /nfs/dbraw/zinc/55/95/07/572559507.db2.gz VMUPHZCKTXBKGZ-XPUUQOCRSA-N -1 0 172.180 0.803 10 0 ACAERM Cc1oncc1[C@@H](C(=O)[O-])N(C)C 74284007 572559576 /nfs/dbraw/zinc/55/95/76/572559576.db2.gz KADNWOFDGDJELQ-ZETCQYMHSA-N -1 0 184.195 0.670 10 0 ACAERM O=C([O-])[C@@H]1C(=O)NC[C@H]2CCC[C@@H]21 251277133 572559768 /nfs/dbraw/zinc/55/97/68/572559768.db2.gz MKKCITLQZWXZNT-VQVTYTSYSA-N -1 0 183.207 0.233 10 0 ACAERM CN(C)Cc1cnc(CC(=O)[O-])o1 74284022 572559873 /nfs/dbraw/zinc/55/98/73/572559873.db2.gz VUEAOYJAGIKTKN-UHFFFAOYSA-N -1 0 184.195 0.363 10 0 ACAERM COc1nc(C)cn1CCC(=O)[O-] 74283973 572560014 /nfs/dbraw/zinc/56/00/14/572560014.db2.gz YTFQGFYPMGHKJV-UHFFFAOYSA-N -1 0 184.195 0.675 10 0 ACAERM CN(Cc1nc(C(=O)[O-])co1)C1CC1 238325294 572560031 /nfs/dbraw/zinc/56/00/31/572560031.db2.gz FHBIQTSAUDFUHS-UHFFFAOYSA-N -1 0 196.206 0.967 10 0 ACAERM Cc1oncc1[C@H](C(=O)[O-])N(C)C 74284010 572560093 /nfs/dbraw/zinc/56/00/93/572560093.db2.gz KADNWOFDGDJELQ-SSDOTTSWSA-N -1 0 184.195 0.670 10 0 ACAERM COCC[C@H](C)C(=O)C(=O)[O-] 238325191 572560201 /nfs/dbraw/zinc/56/02/01/572560201.db2.gz BENJIBCXNMZMML-YFKPBYRVSA-N -1 0 160.169 0.313 10 0 ACAERM CCc1cn([C@@H](C)C(=O)[O-])c(=O)[nH]1 74284029 572560257 /nfs/dbraw/zinc/56/02/57/572560257.db2.gz MDERNDQISSUXSB-YFKPBYRVSA-N -1 0 184.195 0.384 10 0 ACAERM Cc1n[nH]cc1[C@@H](C)N(O)C(N)=O 74283931 572560263 /nfs/dbraw/zinc/56/02/63/572560263.db2.gz PCSIGKWDNUSFLR-RXMQYKEDSA-N -1 0 184.199 0.549 10 0 ACAERM COC(=O)C[C@@H](CF)C(=O)[O-] 238327098 572560480 /nfs/dbraw/zinc/56/04/80/572560480.db2.gz WIJUEOKCABPTMH-BYPYZUCNSA-N -1 0 164.132 0.220 10 0 ACAERM Cc1ncoc1[C@@H](C(=O)[O-])N(C)C 74284003 572560504 /nfs/dbraw/zinc/56/05/04/572560504.db2.gz YGZRKDKMYRZVFA-LURJTMIESA-N -1 0 184.195 0.670 10 0 ACAERM Cc1ncoc1[C@H](C(=O)[O-])N(C)C 74284006 572560527 /nfs/dbraw/zinc/56/05/27/572560527.db2.gz YGZRKDKMYRZVFA-ZCFIWIBFSA-N -1 0 184.195 0.670 10 0 ACAERM COC(=S)N[C@@H](C(=O)[O-])C(C)C 238326121 572560536 /nfs/dbraw/zinc/56/05/36/572560536.db2.gz KAOSFDJIUQBSMB-RXMQYKEDSA-N -1 0 191.252 0.617 10 0 ACAERM CN1C=CC=CC[C@@H](C(=O)[O-])C1=O 238326633 572560641 /nfs/dbraw/zinc/56/06/41/572560641.db2.gz LKYJHZCZQJCIGP-SSDOTTSWSA-N -1 0 181.191 0.619 10 0 ACAERM COC(=S)N[C@H](C(=O)[O-])C(C)C 238326076 572560643 /nfs/dbraw/zinc/56/06/43/572560643.db2.gz KAOSFDJIUQBSMB-YFKPBYRVSA-N -1 0 191.252 0.617 10 0 ACAERM O=C([O-])[C@@H]1CNCc2nscc21 74283803 572560743 /nfs/dbraw/zinc/56/07/43/572560743.db2.gz UGYDFFGCSVWEOY-SCSAIBSYSA-N -1 0 184.220 0.415 10 0 ACAERM COC(=O)C[C@@H](CF)CC(=O)[O-] 238327119 572560749 /nfs/dbraw/zinc/56/07/49/572560749.db2.gz JEKQNPQTFTUPHF-YFKPBYRVSA-N -1 0 178.159 0.610 10 0 ACAERM COC(=O)C[C@@H](C)[C@H](C)C(=O)[O-] 238325810 572560882 /nfs/dbraw/zinc/56/08/82/572560882.db2.gz ANRJLMXSBDONMX-RITPCOANSA-N -1 0 174.196 0.906 10 0 ACAERM COC(=O)c1ccoc1[C@@H](N)C(=O)[O-] 238325518 572560910 /nfs/dbraw/zinc/56/09/10/572560910.db2.gz HANWCAWQQDZVQW-RXMQYKEDSA-N -1 0 199.162 0.151 10 0 ACAERM COCC[C@H](CC(=O)[O-])OC 238327064 572561064 /nfs/dbraw/zinc/56/10/64/572561064.db2.gz KPVKVWNEJOZAHI-ZCFIWIBFSA-N -1 0 162.185 0.513 10 0 ACAERM CO[C@H]1C[C@@H](N/C=C/C(=O)[O-])C1(C)C 234766335 572561318 /nfs/dbraw/zinc/56/13/18/572561318.db2.gz ZYGWACYIJVOFMZ-VWFQECGMSA-N -1 0 199.250 0.988 10 0 ACAERM C/C=C\C(=O)N[C@@H](CC)CC(=O)[O-] 308063788 572561404 /nfs/dbraw/zinc/56/14/04/572561404.db2.gz HWYHMLGGFLJFKR-GLCRXLCDSA-N -1 0 185.223 0.932 10 0 ACAERM COCC(=CC(=O)[O-])COC 238325612 572561732 /nfs/dbraw/zinc/56/17/32/572561732.db2.gz CSORWGXIRHEUMZ-UHFFFAOYSA-N -1 0 160.169 0.290 10 0 ACAERM C[C@H](C(=O)[O-])c1nnc2n1C[C@H]1C[C@@H]21 251295543 572561873 /nfs/dbraw/zinc/56/18/73/572561873.db2.gz XBELTDIHTQTFBI-KVQBGUIXSA-N -1 0 193.206 0.583 10 0 ACAERM Cc1cc([C@H](C(=O)[O-])N(C)C)no1 74284002 572561878 /nfs/dbraw/zinc/56/18/78/572561878.db2.gz MUMKKXKTQQNYPR-SSDOTTSWSA-N -1 0 184.195 0.670 10 0 ACAERM O=C([O-])Cn1cnc2c1CSC2 74283813 572561912 /nfs/dbraw/zinc/56/19/12/572561912.db2.gz OUIVGLGSHHPYRP-UHFFFAOYSA-N -1 0 184.220 0.715 10 0 ACAERM CC(C)c1cn(CC(=O)[O-])c(=O)[nH]1 74284031 572561954 /nfs/dbraw/zinc/56/19/54/572561954.db2.gz XPERSKIRNOGWNS-UHFFFAOYSA-N -1 0 184.195 0.384 10 0 ACAERM Cc1cc([C@@H](C(=O)[O-])N(C)C)no1 74283999 572562003 /nfs/dbraw/zinc/56/20/03/572562003.db2.gz MUMKKXKTQQNYPR-ZETCQYMHSA-N -1 0 184.195 0.670 10 0 ACAERM COC(=O)C[C@@H](C)[C@@H](C)C(=O)[O-] 238325629 572562139 /nfs/dbraw/zinc/56/21/39/572562139.db2.gz ANRJLMXSBDONMX-PHDIDXHHSA-N -1 0 174.196 0.906 10 0 ACAERM CN1Cc2nc(C(=O)[O-])sc2C1 114494898 572562276 /nfs/dbraw/zinc/56/22/76/572562276.db2.gz VJXGJZMANVGEOG-UHFFFAOYSA-N -1 0 184.220 0.787 10 0 ACAERM C/C=C\C(=O)N[C@H](CC)CC(=O)[O-] 308063789 572562359 /nfs/dbraw/zinc/56/23/59/572562359.db2.gz HWYHMLGGFLJFKR-YSCPKTQFSA-N -1 0 185.223 0.932 10 0 ACAERM COCc1c[nH]c(CCC(=O)[O-])n1 74284068 572562480 /nfs/dbraw/zinc/56/24/80/572562480.db2.gz ANWCJOAQEVQLOY-UHFFFAOYSA-N -1 0 184.195 0.573 10 0 ACAERM Nc1ccc2c(ccc([O-])[n+]2[O-])c1 114496473 572562687 /nfs/dbraw/zinc/56/26/87/572562687.db2.gz CPUMMDCUPXDGQD-UHFFFAOYSA-N -1 0 176.175 0.761 10 0 ACAERM CC(C)[C@H](C(=O)[O-])c1cc(=O)[nH][nH]1 74284033 572563098 /nfs/dbraw/zinc/56/30/98/572563098.db2.gz FFSOANLCARBUTD-ZETCQYMHSA-N -1 0 184.195 0.527 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])c1cc(=O)[nH][nH]1 74284036 572564158 /nfs/dbraw/zinc/56/41/58/572564158.db2.gz FFSOANLCARBUTD-SSDOTTSWSA-N -1 0 184.195 0.527 10 0 ACAERM C[C@@H](N)c1nnc(/C=C\C(=O)[O-])o1 308065390 572564719 /nfs/dbraw/zinc/56/47/19/572564719.db2.gz WQYGOZXMXAGWDW-BLDZNJJUSA-N -1 0 183.167 0.187 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H](N)C(F)(F)F 71606157 572567123 /nfs/dbraw/zinc/56/71/23/572567123.db2.gz GPBZNVAFQNKDNP-DMTCNVIQSA-N -1 0 185.145 0.987 10 0 ACAERM CCc1nc(C(=O)[O-])c(COC)[nH]1 74284041 572564955 /nfs/dbraw/zinc/56/49/55/572564955.db2.gz CBEJVAHQCLZMTC-UHFFFAOYSA-N -1 0 184.195 0.817 10 0 ACAERM Cc1n[nH]cc1[C@H](O)CCC(=O)[O-] 74284115 572565277 /nfs/dbraw/zinc/56/52/77/572565277.db2.gz VDWJXSYUAYCMNC-SSDOTTSWSA-N -1 0 184.195 0.616 10 0 ACAERM CC(=O)OCc1nc(C(=O)[O-])co1 114494276 572565498 /nfs/dbraw/zinc/56/54/98/572565498.db2.gz JPHBNENZBWPMGA-UHFFFAOYSA-N -1 0 185.135 0.436 10 0 ACAERM COC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]1C(C)C 251361864 572565777 /nfs/dbraw/zinc/56/57/77/572565777.db2.gz VOMZMEDTBKIIPS-VQVTYTSYSA-N -1 0 186.207 0.762 10 0 ACAERM COC(=O)[C@@H]1[C@H](C(=O)[O-])[C@H]1C(C)C 251361861 572565873 /nfs/dbraw/zinc/56/58/73/572565873.db2.gz VOMZMEDTBKIIPS-QYNIQEEDSA-N -1 0 186.207 0.762 10 0 ACAERM COC(=O)[C@H]1[C@@H](C(C)C)[C@H]1C(=O)[O-] 251361867 572566056 /nfs/dbraw/zinc/56/60/56/572566056.db2.gz VOMZMEDTBKIIPS-XVMARJQXSA-N -1 0 186.207 0.762 10 0 ACAERM CC[C@@H](C(=O)[O-])N1C(=O)N=NC1=O 208572065 572566126 /nfs/dbraw/zinc/56/61/26/572566126.db2.gz VYHNSSFIRUNRSL-VKHMYHEASA-N -1 0 185.139 0.857 10 0 ACAERM CCCNC(=O)[C@H](C)[C@@H](C)C(=O)[O-] 114544518 572566969 /nfs/dbraw/zinc/56/69/69/572566969.db2.gz CHAFZNHZDMEJBG-RNFRBKRXSA-N -1 0 187.239 0.869 10 0 ACAERM C[C@H](N)c1nnc(/C=C\C(=O)[O-])o1 308065392 572566986 /nfs/dbraw/zinc/56/69/86/572566986.db2.gz WQYGOZXMXAGWDW-SWOZAWMQSA-N -1 0 183.167 0.187 10 0 ACAERM O=c1[n-]nc(C2C[C@@H]3C[C@@H]3C2)o1 87566905 572569766 /nfs/dbraw/zinc/56/97/66/572569766.db2.gz JBURPQKSYUWHQP-XEAPYIEGSA-N -1 0 166.180 0.876 10 0 ACAERM CC1=C[C@H](C(=O)[O-])C[C@@H]1O 45815068 572567491 /nfs/dbraw/zinc/56/74/91/572567491.db2.gz HFCNIILCCNPHDL-WDSKDSINSA-N -1 0 142.154 0.398 10 0 ACAERM N#C[N-]C(=O)C1C[C@@H]2C[C@@H]2C1 87564749 572567509 /nfs/dbraw/zinc/56/75/09/572567509.db2.gz VNJFXRIHNVHWEG-MEKDEQNOSA-N -1 0 150.181 0.630 10 0 ACAERM COC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]1C(C)C 251361858 572568047 /nfs/dbraw/zinc/56/80/47/572568047.db2.gz VOMZMEDTBKIIPS-ACZMJKKPSA-N -1 0 186.207 0.762 10 0 ACAERM Cc1[nH]c(=O)[n-]c(=S)c1F 45802876 572568388 /nfs/dbraw/zinc/56/83/88/572568388.db2.gz UXAKMRLFBSGAPH-UHFFFAOYSA-N -1 0 160.173 0.880 10 0 ACAERM O=C([O-])C1(CCO)C[C@@H]2C[C@@H]2C1 87564781 572568619 /nfs/dbraw/zinc/56/86/19/572568619.db2.gz MWXQKNLTDBHXCV-AVSFMBPQSA-N -1 0 170.208 0.870 10 0 ACAERM CC(=O)OCC1=C[C@H]1C(=O)[O-] 45795838 572568874 /nfs/dbraw/zinc/56/88/74/572568874.db2.gz WHIJZCQRKQRVHG-ZCFIWIBFSA-N -1 0 156.137 0.190 10 0 ACAERM CCCNC(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 114544516 572569109 /nfs/dbraw/zinc/56/91/09/572569109.db2.gz CHAFZNHZDMEJBG-NKWVEPMBSA-N -1 0 187.239 0.869 10 0 ACAERM CC[C@H]1[C@H](C(=O)OC)[C@@H]1C(=O)[O-] 251527029 572569267 /nfs/dbraw/zinc/56/92/67/572569267.db2.gz GRIQIYKIORRHNT-PBXRRBTRSA-N -1 0 172.180 0.516 10 0 ACAERM COc1c(C)[n-][nH]c1=O 45803054 572569434 /nfs/dbraw/zinc/56/94/34/572569434.db2.gz FUZBYARJZMKSNU-UHFFFAOYSA-N -1 0 128.131 0.432 10 0 ACAERM CC(C)=C(CC(N)=O)C(=O)[O-] 45823737 572569580 /nfs/dbraw/zinc/56/95/80/572569580.db2.gz QVAUWAJYGSYWBD-UHFFFAOYSA-N -1 0 157.169 0.283 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H](N)C(F)(F)F 71606155 572569796 /nfs/dbraw/zinc/56/97/96/572569796.db2.gz GPBZNVAFQNKDNP-IMJSIDKUSA-N -1 0 185.145 0.987 10 0 ACAERM CC[C@@H]1[C@H](C(=O)[O-])[C@H]1C(=O)OC 251527042 572570085 /nfs/dbraw/zinc/57/00/85/572570085.db2.gz GRIQIYKIORRHNT-SRQIZXRXSA-N -1 0 172.180 0.516 10 0 ACAERM CCCNC(=O)[C@@H](C)[C@H](C)C(=O)[O-] 114544520 572570337 /nfs/dbraw/zinc/57/03/37/572570337.db2.gz CHAFZNHZDMEJBG-BQBZGAKWSA-N -1 0 187.239 0.869 10 0 ACAERM CC(=O)OCC1=C[C@@H]1C(=O)[O-] 45795837 572570338 /nfs/dbraw/zinc/57/03/38/572570338.db2.gz WHIJZCQRKQRVHG-LURJTMIESA-N -1 0 156.137 0.190 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@H](C)CCO 238335712 572570405 /nfs/dbraw/zinc/57/04/05/572570405.db2.gz DMQXZESBFKGAHQ-PHDIDXHHSA-N -1 0 162.185 0.105 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H](N)C(F)(F)F 71606159 572570422 /nfs/dbraw/zinc/57/04/22/572570422.db2.gz GPBZNVAFQNKDNP-IUYQGCFVSA-N -1 0 185.145 0.987 10 0 ACAERM CCCOc1nn(C)cc1C(=O)[O-] 584906079 572571031 /nfs/dbraw/zinc/57/10/31/572571031.db2.gz UPDCJOASGAESNC-UHFFFAOYSA-N -1 0 184.195 0.907 10 0 ACAERM O=CN(C1CC1)[C@@H](C(=O)[O-])C1CC1 84703825 572571737 /nfs/dbraw/zinc/57/17/37/572571737.db2.gz ZOWKQJYEHYFSOA-MRVPVSSYSA-N -1 0 183.207 0.470 10 0 ACAERM CO/C=C\C(=O)[O-] 71618948 572571966 /nfs/dbraw/zinc/57/19/66/572571966.db2.gz VFUQDUGKYYDRMT-IHWYPQMZSA-N -1 0 102.089 0.231 10 0 ACAERM O=C([O-])CC[C@H](O)COC1CC1 713290885 572572605 /nfs/dbraw/zinc/57/26/05/572572605.db2.gz MGVSGLYNVSLBEP-LURJTMIESA-N -1 0 174.196 0.391 10 0 ACAERM Cn1ccc2c1c(C(=O)[O-])nn2C 45929734 572572837 /nfs/dbraw/zinc/57/28/37/572572837.db2.gz GEEIOQWGLDVMDP-UHFFFAOYSA-N -1 0 179.179 0.610 10 0 ACAERM O=C([O-])C[C@H](O)Oc1ccccc1 71624865 572573077 /nfs/dbraw/zinc/57/30/77/572573077.db2.gz FXDLTBPZFHXWPG-SECBINFHSA-N -1 0 182.175 0.859 10 0 ACAERM O=CN(C1CC1)[C@H](C(=O)[O-])C1CC1 84703823 572573329 /nfs/dbraw/zinc/57/33/29/572573329.db2.gz ZOWKQJYEHYFSOA-QMMMGPOBSA-N -1 0 183.207 0.470 10 0 ACAERM O=C([O-])C[C@@H](O)Oc1ccccc1 71624862 572573761 /nfs/dbraw/zinc/57/37/61/572573761.db2.gz FXDLTBPZFHXWPG-VIFPVBQESA-N -1 0 182.175 0.859 10 0 ACAERM Cc1c(N)ccc(C(=O)[O-])c1O 114066153 572573770 /nfs/dbraw/zinc/57/37/70/572573770.db2.gz KXYAWCODLSACEP-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM Cn1cc(C(=O)[O-])c(OCC2CC2)n1 584906056 572574261 /nfs/dbraw/zinc/57/42/61/572574261.db2.gz NLGAVXRGOTWVLI-UHFFFAOYSA-N -1 0 196.206 0.907 10 0 ACAERM O=C([O-])CC[C@@H](O)COC1CC1 713290888 572574277 /nfs/dbraw/zinc/57/42/77/572574277.db2.gz MGVSGLYNVSLBEP-ZCFIWIBFSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@H](CC(=O)[O-])N1C[C@H]2C[C@H]2C1=O 251500941 572574288 /nfs/dbraw/zinc/57/42/88/572574288.db2.gz HNAGASGLWFKMCS-FSDSQADBSA-N -1 0 183.207 0.328 10 0 ACAERM O=C([O-])c1cncnc1COC1CC1 713297221 572574380 /nfs/dbraw/zinc/57/43/80/572574380.db2.gz VGLNYAVLTFJRRT-UHFFFAOYSA-N -1 0 194.190 0.854 10 0 ACAERM C[C@H](CC(=O)[O-])N1C[C@@H]2CC[C@H]2C1=O 251484254 572574783 /nfs/dbraw/zinc/57/47/83/572574783.db2.gz FWYUYGYEJXJLNC-GJMOJQLCSA-N -1 0 197.234 0.718 10 0 ACAERM C/C=C\Cn1nc(SC)[n-]c1=O 308068824 572574839 /nfs/dbraw/zinc/57/48/39/572574839.db2.gz AFMCZJJZGBGPRP-ARJAWSKDSA-N -1 0 185.252 0.869 10 0 ACAERM O=C([O-])Cc1nc(CC2CC2)no1 87580452 572575376 /nfs/dbraw/zinc/57/53/76/572575376.db2.gz KZPDEUIDUHJCKY-UHFFFAOYSA-N -1 0 182.179 0.649 10 0 ACAERM C[C@H](CC(=O)[O-])N1C[C@H]2CC[C@H]2C1=O 251484252 572575467 /nfs/dbraw/zinc/57/54/67/572575467.db2.gz FWYUYGYEJXJLNC-BWZBUEFSSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])CCNC(=O)C1C[C@@H]2C[C@@H]2C1 87563596 572575795 /nfs/dbraw/zinc/57/57/95/572575795.db2.gz NKSOSYCBMUXLRD-DHBOJHSNSA-N -1 0 197.234 0.623 10 0 ACAERM C[C@@H](NC(=O)C1C[C@@H]2C[C@@H]2C1)C(=O)[O-] 87563603 572575822 /nfs/dbraw/zinc/57/58/22/572575822.db2.gz VHVMNNQTKKYODU-HBFKVTOISA-N -1 0 197.234 0.622 10 0 ACAERM O=C([O-])CNC(=O)C1C[C@@H]2C[C@@H]2C1 87563594 572575832 /nfs/dbraw/zinc/57/58/32/572575832.db2.gz MWNFCWIUWRSYBA-MEKDEQNOSA-N -1 0 183.207 0.233 10 0 ACAERM O=C([O-])CONC(=O)C1C[C@@H]2C[C@@H]2C1 87563679 572576357 /nfs/dbraw/zinc/57/63/57/572576357.db2.gz YLPUXLXQLLDZLB-MEKDEQNOSA-N -1 0 199.206 0.165 10 0 ACAERM CN(C(=O)C(=O)[O-])c1cccnc1 69764233 572576597 /nfs/dbraw/zinc/57/65/97/572576597.db2.gz JGEAWQJADSQCIJ-UHFFFAOYSA-N -1 0 180.163 0.129 10 0 ACAERM C[C@H](NC(=O)C1C[C@@H]2C[C@@H]2C1)C(=O)[O-] 87563601 572576873 /nfs/dbraw/zinc/57/68/73/572576873.db2.gz VHVMNNQTKKYODU-QBARFFCXSA-N -1 0 197.234 0.622 10 0 ACAERM CCCN(C[C@@H](C)C(=O)[O-])C(C)=O 71727776 572581921 /nfs/dbraw/zinc/58/19/21/572581921.db2.gz YMANEVCNHNBMCT-SSDOTTSWSA-N -1 0 187.239 0.966 10 0 ACAERM CN(CC(=O)[O-])C(=O)C1C[C@@H]2C[C@@H]2C1 87563609 572577517 /nfs/dbraw/zinc/57/75/17/572577517.db2.gz RNVRTIPOYJXINB-DHBOJHSNSA-N -1 0 197.234 0.576 10 0 ACAERM C[C@@H](C(=O)[O-])c1c[nH]c(N(C)C)n1 74299532 572577959 /nfs/dbraw/zinc/57/79/59/572577959.db2.gz KTNPAPONZHHCQA-RXMQYKEDSA-N -1 0 183.211 0.664 10 0 ACAERM CC1C[NH+](C[C@@H]2C[C@H](C(=O)[O-])CO2)C1 714082499 572578152 /nfs/dbraw/zinc/57/81/52/572578152.db2.gz LGKXUSOOEHCALK-IUCAKERBSA-N -1 0 199.250 0.428 10 0 ACAERM CC[N@@H+](CC(=O)[O-])C[C@@H](C)C(=O)[O-] 71738261 572578252 /nfs/dbraw/zinc/57/82/52/572578252.db2.gz DWJVISAZCHCBPD-ZCFIWIBFSA-N -1 0 189.211 0.114 10 0 ACAERM COCOC[C@@H](C(=O)[O-])C(C)C 238344020 572578416 /nfs/dbraw/zinc/57/84/16/572578416.db2.gz ORRJTLIJSXZPKH-SSDOTTSWSA-N -1 0 176.212 0.964 10 0 ACAERM C[C@H](c1cc[nH]n1)N(C)CC(=O)[O-] 74299539 572578573 /nfs/dbraw/zinc/57/85/73/572578573.db2.gz PWTPXMAKYVDACQ-ZCFIWIBFSA-N -1 0 183.211 0.487 10 0 ACAERM CC[N@@H+](CC(=O)[O-])C[C@H](C)C(=O)[O-] 71738262 572578861 /nfs/dbraw/zinc/57/88/61/572578861.db2.gz DWJVISAZCHCBPD-LURJTMIESA-N -1 0 189.211 0.114 10 0 ACAERM C[C@@H](c1c[nH]cn1)N(C)CC(=O)[O-] 74299541 572579149 /nfs/dbraw/zinc/57/91/49/572579149.db2.gz HHISSCFPZRSZQK-LURJTMIESA-N -1 0 183.211 0.487 10 0 ACAERM Cc1nc(C(C)(C)C(=O)[O-])n(C)n1 74299543 572579374 /nfs/dbraw/zinc/57/93/74/572579374.db2.gz DHDPUPMARSMUSN-UHFFFAOYSA-N -1 0 183.211 0.486 10 0 ACAERM CC1C[NH+](C[C@H]2C[C@H](C(=O)[O-])CO2)C1 714082497 572579434 /nfs/dbraw/zinc/57/94/34/572579434.db2.gz LGKXUSOOEHCALK-DTWKUNHWSA-N -1 0 199.250 0.428 10 0 ACAERM COCOC[C@H](C(=O)[O-])C(C)C 238342488 572579588 /nfs/dbraw/zinc/57/95/88/572579588.db2.gz ORRJTLIJSXZPKH-ZETCQYMHSA-N -1 0 176.212 0.964 10 0 ACAERM COCOC[C@@H](C)OCC(=O)[O-] 238342569 572579766 /nfs/dbraw/zinc/57/97/66/572579766.db2.gz QSUNXOPFMGKWBO-ZCFIWIBFSA-N -1 0 178.184 0.097 10 0 ACAERM O=C([O-])CC[N@H+](CC(=O)[O-])C1CC1 71735919 572579943 /nfs/dbraw/zinc/57/99/43/572579943.db2.gz KIWKZQGMEZOMJL-UHFFFAOYSA-N -1 0 187.195 0.010 10 0 ACAERM CCCN(CCC(=O)[O-])C(C)=O 71727694 572580092 /nfs/dbraw/zinc/58/00/92/572580092.db2.gz SZZYWFODTZPVMU-UHFFFAOYSA-N -1 0 173.212 0.720 10 0 ACAERM CC1C[NH+](C[C@@H]2C[C@@H](C(=O)[O-])CO2)C1 714082489 572580727 /nfs/dbraw/zinc/58/07/27/572580727.db2.gz LGKXUSOOEHCALK-BDAKNGLRSA-N -1 0 199.250 0.428 10 0 ACAERM Cc1nc(CN(C)CC(=O)[O-])c[nH]1 74299548 572581098 /nfs/dbraw/zinc/58/10/98/572581098.db2.gz STXRKNSJQJZHRA-UHFFFAOYSA-N -1 0 183.211 0.235 10 0 ACAERM CC(=O)N(C[C@@H](C)C(=O)[O-])C(C)C 71727788 572581168 /nfs/dbraw/zinc/58/11/68/572581168.db2.gz BUAJTBXGUFOOHG-SSDOTTSWSA-N -1 0 187.239 0.964 10 0 ACAERM C[C@H](C(=O)[O-])c1c[nH]c(N(C)C)n1 74299531 572581351 /nfs/dbraw/zinc/58/13/51/572581351.db2.gz KTNPAPONZHHCQA-YFKPBYRVSA-N -1 0 183.211 0.664 10 0 ACAERM CCCN(C[C@H](C)C(=O)[O-])C(C)=O 71727777 572581452 /nfs/dbraw/zinc/58/14/52/572581452.db2.gz YMANEVCNHNBMCT-ZETCQYMHSA-N -1 0 187.239 0.966 10 0 ACAERM CC(=O)N(C[C@H](C)C(=O)[O-])C(C)C 71727789 572581845 /nfs/dbraw/zinc/58/18/45/572581845.db2.gz BUAJTBXGUFOOHG-ZETCQYMHSA-N -1 0 187.239 0.964 10 0 ACAERM COC(=O)/C=C/C=C(/OC)C(=O)[O-] 238344948 572581901 /nfs/dbraw/zinc/58/19/01/572581901.db2.gz ZPNVAXURQBQFJR-GGWOSOGESA-N -1 0 186.163 0.331 10 0 ACAERM O=C([O-])[C@@H]1COc2cccnc2N1 107127220 572582290 /nfs/dbraw/zinc/58/22/90/572582290.db2.gz GDTXTHWHSSDTCL-YFKPBYRVSA-N -1 0 180.163 0.339 10 0 ACAERM Cc1nc2ncc(CC(=O)[O-])cn2n1 214674920 572582904 /nfs/dbraw/zinc/58/29/04/572582904.db2.gz OKQFTGNAIXOEFJ-UHFFFAOYSA-N -1 0 192.178 0.060 10 0 ACAERM O=C([O-])[C@H]1COc2cccnc2N1 107127222 572583067 /nfs/dbraw/zinc/58/30/67/572583067.db2.gz GDTXTHWHSSDTCL-RXMQYKEDSA-N -1 0 180.163 0.339 10 0 ACAERM Cc1ccc([C@](C)(O)C(=O)[O-])n1C 74299809 572583125 /nfs/dbraw/zinc/58/31/25/572583125.db2.gz RJMWKHPJVGNPFN-VIFPVBQESA-N -1 0 183.207 0.626 10 0 ACAERM N[C@@H](C(=O)[O-])c1cc2cnccc2o1 214672357 572583130 /nfs/dbraw/zinc/58/31/30/572583130.db2.gz NCEBDOOAFMNCQP-MRVPVSSYSA-N -1 0 192.174 0.912 10 0 ACAERM COCc1c(C(=O)[O-])c[nH]c1C=O 74299941 572583363 /nfs/dbraw/zinc/58/33/63/572583363.db2.gz WYMIAAMUFCVORK-UHFFFAOYSA-N -1 0 183.163 0.672 10 0 ACAERM CCCn1cnc(N)c1CC(=O)[O-] 74299598 572583683 /nfs/dbraw/zinc/58/36/83/572583683.db2.gz UTTUZHGZKJMZCT-UHFFFAOYSA-N -1 0 183.211 0.502 10 0 ACAERM O=C([O-])CCC(=O)Cc1ccon1 74299948 572583816 /nfs/dbraw/zinc/58/38/16/572583816.db2.gz PPFWJMMBRJKDHV-UHFFFAOYSA-N -1 0 183.163 0.651 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])n1cnc(N)c1 74299681 572583966 /nfs/dbraw/zinc/58/39/66/572583966.db2.gz AWAQYBWEBHDBQG-ZETCQYMHSA-N -1 0 183.211 0.747 10 0 ACAERM Cc1nc(N)cn1CCCC(=O)[O-] 74299679 572584062 /nfs/dbraw/zinc/58/40/62/572584062.db2.gz XJCTXFMKPILZLG-UHFFFAOYSA-N -1 0 183.211 0.639 10 0 ACAERM CC(=O)OCC/C=C\C(=O)[O-] 114733900 572584113 /nfs/dbraw/zinc/58/41/13/572584113.db2.gz ILHZPXWIUWEACT-RQOWECAXSA-N -1 0 158.153 0.580 10 0 ACAERM O=C([O-])Cn1cnc2cccc(O)c21 214673492 572584119 /nfs/dbraw/zinc/58/41/19/572584119.db2.gz OHWWHWVWTWQHQB-UHFFFAOYSA-N -1 0 192.174 0.827 10 0 ACAERM Cc1c[nH]c([C@@](C)(O)C(=O)[O-])c1C 74299814 572584273 /nfs/dbraw/zinc/58/42/73/572584273.db2.gz HPLUFLPANJHJPM-SECBINFHSA-N -1 0 183.207 0.924 10 0 ACAERM CCC(=O)Cc1nocc1C(=O)[O-] 74299936 572584300 /nfs/dbraw/zinc/58/43/00/572584300.db2.gz YRXGNUWFJYJYJG-UHFFFAOYSA-N -1 0 183.163 0.894 10 0 ACAERM COc1[n-]c(=O)nc2ccc(O)cc12 214672974 572584409 /nfs/dbraw/zinc/58/44/09/572584409.db2.gz WGQMICJKQDHTHL-UHFFFAOYSA-N -1 0 192.174 0.637 10 0 ACAERM Cc1ocnc1C1(C(=O)[O-])COC1 74299923 572584785 /nfs/dbraw/zinc/58/47/85/572584785.db2.gz SMGJMZHZEOJKGG-UHFFFAOYSA-N -1 0 183.163 0.336 10 0 ACAERM CCc1cnnn1[C@@H](C)CC(=O)[O-] 74299600 572584844 /nfs/dbraw/zinc/58/48/44/572584844.db2.gz UZXNUEKWZPUQEO-LURJTMIESA-N -1 0 183.211 0.876 10 0 ACAERM N[C@H](C(=O)[O-])c1cc2ncccc2o1 214672437 572584858 /nfs/dbraw/zinc/58/48/58/572584858.db2.gz LZUGAIHWJRLJLV-QMMMGPOBSA-N -1 0 192.174 0.912 10 0 ACAERM CC(=O)OCC/C=C/C(=O)[O-] 114733902 572585041 /nfs/dbraw/zinc/58/50/41/572585041.db2.gz ILHZPXWIUWEACT-DUXPYHPUSA-N -1 0 158.153 0.580 10 0 ACAERM O=C([O-])Cn1cnc2ccc(O)cc21 214673568 572585061 /nfs/dbraw/zinc/58/50/61/572585061.db2.gz XGCDBJATLRBMSP-UHFFFAOYSA-N -1 0 192.174 0.827 10 0 ACAERM C[C@H](C(=O)[O-])c1noc2c1OCC2 74299917 572585127 /nfs/dbraw/zinc/58/51/27/572585127.db2.gz NFXLQEPKMZQPTD-BYPYZUCNSA-N -1 0 183.163 0.798 10 0 ACAERM CPN(SC)[C@H](CO)C(=O)[O-] 393477102 572585205 /nfs/dbraw/zinc/58/52/05/572585205.db2.gz CBCPFHMXDHIZCS-SCSAIBSYSA-N -1 0 197.196 0.235 10 0 ACAERM CCOC(=O)C/C=C/CC(=O)[O-] 114738135 572585210 /nfs/dbraw/zinc/58/52/10/572585210.db2.gz IEYJWOYCUKZJSR-ONEGZZNKSA-N -1 0 172.180 0.971 10 0 ACAERM Cc1cnc(CCC(=O)C(=O)[O-])o1 74299934 572585219 /nfs/dbraw/zinc/58/52/19/572585219.db2.gz KAGHBIQUHJNQST-UHFFFAOYSA-N -1 0 183.163 0.569 10 0 ACAERM O=C([O-])c1csc2c1CNC2=O 74299840 572585222 /nfs/dbraw/zinc/58/52/22/572585222.db2.gz YAXARNTXUZQGNL-UHFFFAOYSA-N -1 0 183.188 0.690 10 0 ACAERM NCC(=O)c1ccc2ncoc2c1[O-] 214671605 572585367 /nfs/dbraw/zinc/58/53/67/572585367.db2.gz VVCBDNHQFNVYIA-UHFFFAOYSA-N -1 0 192.174 0.675 10 0 ACAERM N[C@@H](C(=O)[O-])c1cc2ncccc2o1 214672490 572585406 /nfs/dbraw/zinc/58/54/06/572585406.db2.gz LZUGAIHWJRLJLV-MRVPVSSYSA-N -1 0 192.174 0.912 10 0 ACAERM Cc1c[nH]c([C@](C)(O)C(=O)[O-])c1C 74299812 572585514 /nfs/dbraw/zinc/58/55/14/572585514.db2.gz HPLUFLPANJHJPM-VIFPVBQESA-N -1 0 183.207 0.924 10 0 ACAERM Cc1ccn(C)c1[C@@](C)(O)C(=O)[O-] 74299818 572585542 /nfs/dbraw/zinc/58/55/42/572585542.db2.gz NCIVBBSNHDJAQR-SECBINFHSA-N -1 0 183.207 0.626 10 0 ACAERM COCO[C@@H](CCSC)C(=O)[O-] 238347419 572585606 /nfs/dbraw/zinc/58/56/06/572585606.db2.gz IVZOXFMFOYBAAA-LURJTMIESA-N -1 0 194.252 0.813 10 0 ACAERM Cc1ccc([C@@](C)(O)C(=O)[O-])n1C 74299810 572585610 /nfs/dbraw/zinc/58/56/10/572585610.db2.gz RJMWKHPJVGNPFN-SECBINFHSA-N -1 0 183.207 0.626 10 0 ACAERM CCc1cnnn1[C@H](C)CC(=O)[O-] 74299601 572585762 /nfs/dbraw/zinc/58/57/62/572585762.db2.gz UZXNUEKWZPUQEO-ZCFIWIBFSA-N -1 0 183.211 0.876 10 0 ACAERM O=C([O-])CCc1cnc2ncnn2c1 214674847 572585763 /nfs/dbraw/zinc/58/57/63/572585763.db2.gz WZOBIYBBVGPRTD-UHFFFAOYSA-N -1 0 192.178 0.142 10 0 ACAERM C[C@@H](C(=O)[O-])c1noc2c1OCC2 74299920 572585840 /nfs/dbraw/zinc/58/58/40/572585840.db2.gz NFXLQEPKMZQPTD-SCSAIBSYSA-N -1 0 183.163 0.798 10 0 ACAERM Cc1cc(CCC(=O)C(=O)[O-])no1 74299932 572585940 /nfs/dbraw/zinc/58/59/40/572585940.db2.gz YZIHQIARHVVUAL-UHFFFAOYSA-N -1 0 183.163 0.569 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnc2ncnn2c1 214674650 572585980 /nfs/dbraw/zinc/58/59/80/572585980.db2.gz YFCXPXFVCFZEKA-RXMQYKEDSA-N -1 0 192.178 0.312 10 0 ACAERM NCC(=O)c1ccc2ocnc2c1[O-] 214671536 572586042 /nfs/dbraw/zinc/58/60/42/572586042.db2.gz JZYXKXFWPQKGKZ-UHFFFAOYSA-N -1 0 192.174 0.675 10 0 ACAERM O=C([O-])CCC(=O)Cc1cocn1 74299955 572586081 /nfs/dbraw/zinc/58/60/81/572586081.db2.gz PCOOTPSOBXPBIY-UHFFFAOYSA-N -1 0 183.163 0.651 10 0 ACAERM C[C@H]1CCN(C)CC(=O)[C@H]1CC(=O)[O-] 251551297 572586181 /nfs/dbraw/zinc/58/61/81/572586181.db2.gz CBOUKICWVVNWMR-YUMQZZPRSA-N -1 0 199.250 0.618 10 0 ACAERM C[C@H](C(=O)[O-])c1cnc2ncnn2c1 214674598 572586110 /nfs/dbraw/zinc/58/61/10/572586110.db2.gz YFCXPXFVCFZEKA-YFKPBYRVSA-N -1 0 192.178 0.312 10 0 ACAERM COC(=O)[C@@H](C)n1cnc(C(=O)[O-])c1 234555695 572586171 /nfs/dbraw/zinc/58/61/71/572586171.db2.gz UCIGZTDKPSKPOV-RXMQYKEDSA-N -1 0 198.178 0.315 10 0 ACAERM Cc1ccn(C)c1[C@](C)(O)C(=O)[O-] 74299816 572586222 /nfs/dbraw/zinc/58/62/22/572586222.db2.gz NCIVBBSNHDJAQR-VIFPVBQESA-N -1 0 183.207 0.626 10 0 ACAERM COC(=O)C(C)(C)CS(=O)(=O)[O-] 71777429 572586363 /nfs/dbraw/zinc/58/63/63/572586363.db2.gz GBHKKLDLEQZZHK-UHFFFAOYSA-N -1 0 196.224 0.073 10 0 ACAERM O=C([O-])Cn1cnc2c(O)cccc21 214673642 572586532 /nfs/dbraw/zinc/58/65/32/572586532.db2.gz QBAPRTUQOCLKIG-UHFFFAOYSA-N -1 0 192.174 0.827 10 0 ACAERM CCOC(=O)C/C=C\CC(=O)[O-] 114738133 572587437 /nfs/dbraw/zinc/58/74/37/572587437.db2.gz IEYJWOYCUKZJSR-ARJAWSKDSA-N -1 0 172.180 0.971 10 0 ACAERM COc1[n-]c(=O)nc2c(O)cccc12 214673114 572586750 /nfs/dbraw/zinc/58/67/50/572586750.db2.gz NZQBSYAYBFVLRI-UHFFFAOYSA-N -1 0 192.174 0.637 10 0 ACAERM C[C@@H]1CCN(C)CC(=O)[C@H]1CC(=O)[O-] 251551291 572587118 /nfs/dbraw/zinc/58/71/18/572587118.db2.gz CBOUKICWVVNWMR-SFYZADRCSA-N -1 0 199.250 0.618 10 0 ACAERM CCOC(=O)[C@@H](OCC)C(=O)[O-] 114717134 572587230 /nfs/dbraw/zinc/58/72/30/572587230.db2.gz WBTZDFMLKDSAFA-YFKPBYRVSA-N -1 0 176.168 0.039 10 0 ACAERM CC(=O)N[C@@H](CC(=O)[O-])C1CCC1 87585534 572587418 /nfs/dbraw/zinc/58/74/18/572587418.db2.gz FPAZRDNFIAIADA-QMMMGPOBSA-N -1 0 185.223 0.766 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])C1CCC1 87585537 572587656 /nfs/dbraw/zinc/58/76/56/572587656.db2.gz CMPWHUAYDYPFFQ-ZETCQYMHSA-N -1 0 171.196 0.376 10 0 ACAERM O=CN(C1CC1)[C@H](C(=O)[O-])C1CCC1 87585502 572587806 /nfs/dbraw/zinc/58/78/06/572587806.db2.gz JZTOOKFIFQZNSS-VIFPVBQESA-N -1 0 197.234 0.861 10 0 ACAERM CCN(C=O)[C@H](C(=O)[O-])C1CCC1 87585496 572587936 /nfs/dbraw/zinc/58/79/36/572587936.db2.gz MDEQIIAFSZTMFP-QMMMGPOBSA-N -1 0 185.223 0.718 10 0 ACAERM O=CN[C@H](CC(=O)[O-])C1CCC1 87585536 572587985 /nfs/dbraw/zinc/58/79/85/572587985.db2.gz CMPWHUAYDYPFFQ-SSDOTTSWSA-N -1 0 171.196 0.376 10 0 ACAERM CC(=O)N[C@H](CC(=O)[O-])C1CCC1 87585535 572588127 /nfs/dbraw/zinc/58/81/27/572588127.db2.gz FPAZRDNFIAIADA-MRVPVSSYSA-N -1 0 185.223 0.766 10 0 ACAERM CCOC[C@H]1CC(C(=O)[O-])=NO1 114793041 572588221 /nfs/dbraw/zinc/58/82/21/572588221.db2.gz XTKWPPBEBAXSBB-RXMQYKEDSA-N -1 0 173.168 0.252 10 0 ACAERM COC(=O)[C@H](C)n1cnc(C(=O)[O-])c1 234558692 572588291 /nfs/dbraw/zinc/58/82/91/572588291.db2.gz UCIGZTDKPSKPOV-YFKPBYRVSA-N -1 0 198.178 0.315 10 0 ACAERM CC(=O)N(C)[C@H](C(=O)[O-])C1CCC1 87585488 572588913 /nfs/dbraw/zinc/58/89/13/572588913.db2.gz MBPGLNQLGOIPSR-QMMMGPOBSA-N -1 0 185.223 0.718 10 0 ACAERM O=CN(C1CC1)[C@@H](C(=O)[O-])C1CCC1 87585503 572588942 /nfs/dbraw/zinc/58/89/42/572588942.db2.gz JZTOOKFIFQZNSS-SECBINFHSA-N -1 0 197.234 0.861 10 0 ACAERM CN1CCc2c[nH]nc2[C@H]1C(=O)[O-] 74302680 572596078 /nfs/dbraw/zinc/59/60/78/572596078.db2.gz LSOZOSKXDHJFHW-ZETCQYMHSA-N -1 0 181.195 0.023 10 0 ACAERM CCN(C=O)[C@@H](C(=O)[O-])C1CCC1 87585497 572589376 /nfs/dbraw/zinc/58/93/76/572589376.db2.gz MDEQIIAFSZTMFP-MRVPVSSYSA-N -1 0 185.223 0.718 10 0 ACAERM CN(C=O)[C@H](C(=O)[O-])C1CCC1 87585498 572589400 /nfs/dbraw/zinc/58/94/00/572589400.db2.gz POFSVXXLFZPJBI-ZETCQYMHSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N(C)[C@@H](C(=O)[O-])C1CCC1 87585489 572589451 /nfs/dbraw/zinc/58/94/51/572589451.db2.gz MBPGLNQLGOIPSR-MRVPVSSYSA-N -1 0 185.223 0.718 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])C1CCC1 87585499 572589489 /nfs/dbraw/zinc/58/94/89/572589489.db2.gz POFSVXXLFZPJBI-SSDOTTSWSA-N -1 0 171.196 0.328 10 0 ACAERM CC[C@H](C)c1nnnn1CC(=O)[O-] 85017640 572589552 /nfs/dbraw/zinc/58/95/52/572589552.db2.gz MUSHGMVQZRLPMI-YFKPBYRVSA-N -1 0 184.199 0.271 10 0 ACAERM CC[C@@H](C)c1nnnn1CC(=O)[O-] 85017638 572590113 /nfs/dbraw/zinc/59/01/13/572590113.db2.gz MUSHGMVQZRLPMI-RXMQYKEDSA-N -1 0 184.199 0.271 10 0 ACAERM C[C@H](C(=O)[O-])c1ccc[nH]c1=O 114822675 572590241 /nfs/dbraw/zinc/59/02/41/572590241.db2.gz PTSMOBHWCLTGQF-YFKPBYRVSA-N -1 0 167.164 0.563 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccc[nH]c1=O 114822673 572590390 /nfs/dbraw/zinc/59/03/90/572590390.db2.gz PTSMOBHWCLTGQF-RXMQYKEDSA-N -1 0 167.164 0.563 10 0 ACAERM C[C@H](O)[C@@H](C)/C=C\C(=O)[O-] 307833557 572590687 /nfs/dbraw/zinc/59/06/87/572590687.db2.gz RYNHARGJLCFBSO-CREQNIJZSA-N -1 0 144.170 0.644 10 0 ACAERM CCCc1nn(C)cc1C(=O)C(=O)[O-] 85017852 572590808 /nfs/dbraw/zinc/59/08/08/572590808.db2.gz YKNAIXVTZUFHQD-UHFFFAOYSA-N -1 0 196.206 0.640 10 0 ACAERM COCC(C)(COC)C(=O)[O-] 114788568 572590987 /nfs/dbraw/zinc/59/09/87/572590987.db2.gz GHAPWJHHEAMCMF-UHFFFAOYSA-N -1 0 162.185 0.370 10 0 ACAERM CCCCCC(=O)C[C@H]([NH3+])C(=O)[O-] 114806606 572591013 /nfs/dbraw/zinc/59/10/13/572591013.db2.gz LSWPEQUBPCYRNZ-QMMMGPOBSA-N -1 0 187.239 0.938 10 0 ACAERM CCCc1nn(C)cc1CC(=O)[O-] 85017893 572591032 /nfs/dbraw/zinc/59/10/32/572591032.db2.gz YALOYVQPQOKFFW-UHFFFAOYSA-N -1 0 182.223 1.000 10 0 ACAERM CCCOCCOC(=O)[N-]C#N 308072662 572591934 /nfs/dbraw/zinc/59/19/34/572591934.db2.gz CLVLTNAFVBQWFY-UHFFFAOYSA-N -1 0 172.184 0.620 10 0 ACAERM O=C([O-])C1SNN=C1c1ccco1 527058710 572591947 /nfs/dbraw/zinc/59/19/47/572591947.db2.gz WLLDKJRTJYDTJH-UHFFFAOYSA-N -1 0 197.195 0.852 10 0 ACAERM CCOC[C@@H]1CC(C(=O)[O-])=NO1 114793039 572592396 /nfs/dbraw/zinc/59/23/96/572592396.db2.gz XTKWPPBEBAXSBB-YFKPBYRVSA-N -1 0 173.168 0.252 10 0 ACAERM CCC[C@@H](CN/C=C/C(=O)[O-])OC 393482305 572593216 /nfs/dbraw/zinc/59/32/16/572593216.db2.gz VNONOQLUPXEENG-GJIOHYHPSA-N -1 0 187.239 0.989 10 0 ACAERM C[C@H](O)[C@H](C)/C=C\C(=O)[O-] 307833558 572593311 /nfs/dbraw/zinc/59/33/11/572593311.db2.gz RYNHARGJLCFBSO-KJGOGWGYSA-N -1 0 144.170 0.644 10 0 ACAERM CCCc1ccn(CC(=O)[O-])n1 85020538 572594156 /nfs/dbraw/zinc/59/41/56/572594156.db2.gz VPNVXZVIJMJVIB-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM COCc1ccn(CC(=O)[O-])n1 85020545 572594709 /nfs/dbraw/zinc/59/47/09/572594709.db2.gz CBNUDVGGBMVCLG-UHFFFAOYSA-N -1 0 170.168 0.114 10 0 ACAERM COCCC(C)(C)C(=O)NOC 308070469 572595325 /nfs/dbraw/zinc/59/53/25/572595325.db2.gz ASMWUXPKCMASJD-UHFFFAOYSA-N -1 0 175.228 0.727 10 0 ACAERM C/C=C/C=C\[C@@H](O)CC(=O)[O-] 115002106 572595829 /nfs/dbraw/zinc/59/58/29/572595829.db2.gz PUQBMOSUDAFZDM-NRFBBEHASA-N -1 0 156.181 0.954 10 0 ACAERM COC(=O)Cc1cn(C)cc1C(=O)[O-] 114943306 572595963 /nfs/dbraw/zinc/59/59/63/572595963.db2.gz SYEVJQAAAFFSFK-UHFFFAOYSA-N -1 0 197.190 0.439 10 0 ACAERM O=C([O-])[C@]1(O)CCCc2c[nH]cc21 74302793 572596029 /nfs/dbraw/zinc/59/60/29/572596029.db2.gz RKYUECZAOWPVNU-VIFPVBQESA-N -1 0 181.191 0.623 10 0 ACAERM CC(C)[S@@](=O)/C=C\C(=O)[O-] 307837561 572596110 /nfs/dbraw/zinc/59/61/10/572596110.db2.gz RKEYXHZZKTXYLQ-XOULXFPDSA-N -1 0 162.210 0.742 10 0 ACAERM O=C([O-])c1cc(=O)[nH]c2c1OCC2 74302874 572596399 /nfs/dbraw/zinc/59/63/99/572596399.db2.gz LWVHUCRXKZTUET-UHFFFAOYSA-N -1 0 181.147 0.008 10 0 ACAERM CC(C)(C)[NH2+][C@@H](CC(=O)[O-])C(=O)[O-] 114952333 572596412 /nfs/dbraw/zinc/59/64/12/572596412.db2.gz YZERVNLVMDDUJH-YFKPBYRVSA-N -1 0 189.211 0.302 10 0 ACAERM Cc1cc([C@@H](O)C(=O)[O-])cc(C)n1 74302817 572596422 /nfs/dbraw/zinc/59/64/22/572596422.db2.gz WIGYVEPEUJFTRJ-MRVPVSSYSA-N -1 0 181.191 0.816 10 0 ACAERM CN1CCCc2[nH]nc(C(=O)[O-])c21 74302689 572596539 /nfs/dbraw/zinc/59/65/39/572596539.db2.gz SKZRNEAOCJAEFE-UHFFFAOYSA-N -1 0 181.195 0.490 10 0 ACAERM O=C([O-])[C@@H](O)c1cc2n(c1)CCC2 74302809 572596629 /nfs/dbraw/zinc/59/66/29/572596629.db2.gz PGAQMQOGXFADKR-QMMMGPOBSA-N -1 0 181.191 0.552 10 0 ACAERM Cc1nn[nH]c1[C@@H](C(=O)[O-])C1CC1 74302596 572596651 /nfs/dbraw/zinc/59/66/51/572596651.db2.gz KNZVTJIMZJWTQT-LURJTMIESA-N -1 0 181.195 0.691 10 0 ACAERM C[C@@H](C(=O)[O-])n1cnc2c1CNC2 74302683 572596671 /nfs/dbraw/zinc/59/66/71/572596671.db2.gz ZKYDZDPHUIRSIB-YFKPBYRVSA-N -1 0 181.195 0.132 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])cc(C)n1 74302815 572596677 /nfs/dbraw/zinc/59/66/77/572596677.db2.gz WIGYVEPEUJFTRJ-QMMMGPOBSA-N -1 0 181.191 0.816 10 0 ACAERM CCC[C@H](CN/C=C\C(=O)[O-])OC 393482310 572596761 /nfs/dbraw/zinc/59/67/61/572596761.db2.gz VNONOQLUPXEENG-RPSMYOMKSA-N -1 0 187.239 0.989 10 0 ACAERM C[C@H]1CC[C@]1(OCCO)C(=O)[O-] 308069896 572596786 /nfs/dbraw/zinc/59/67/86/572596786.db2.gz AXMUBBHQMXXAQJ-POYBYMJQSA-N -1 0 174.196 0.249 10 0 ACAERM Cc1ncc(C(C)(C)C(=O)[O-])nn1 74302548 572596819 /nfs/dbraw/zinc/59/68/19/572596819.db2.gz AOKKHRPICTUHMZ-UHFFFAOYSA-N -1 0 181.195 0.542 10 0 ACAERM C[C@H]1CC[C@@]1(OCCO)C(=O)[O-] 308069928 572597021 /nfs/dbraw/zinc/59/70/21/572597021.db2.gz AXMUBBHQMXXAQJ-XPUUQOCRSA-N -1 0 174.196 0.249 10 0 ACAERM CCn1cc(C(=O)[O-])[nH]c1=S 114999901 572597125 /nfs/dbraw/zinc/59/71/25/572597125.db2.gz LYDYUXQKMRTCKT-UHFFFAOYSA-N -1 0 172.209 0.890 10 0 ACAERM CCc1[nH]c(=O)cc(C(=O)[O-])c1C 74302819 572597220 /nfs/dbraw/zinc/59/72/20/572597220.db2.gz QNLZQUDXKUTTHS-UHFFFAOYSA-N -1 0 181.191 0.944 10 0 ACAERM Cc1nc2c([nH]1)CN(C)[C@H]2C(=O)[O-] 74302611 572597359 /nfs/dbraw/zinc/59/73/59/572597359.db2.gz HDOHPIVLEABVDA-SSDOTTSWSA-N -1 0 181.195 0.289 10 0 ACAERM CCC[C@@H](CN/C=C\C(=O)[O-])OC 393482313 572597497 /nfs/dbraw/zinc/59/74/97/572597497.db2.gz VNONOQLUPXEENG-SLGIHZDVSA-N -1 0 187.239 0.989 10 0 ACAERM Cc1nc2c([nH]1)CN(C)[C@@H]2C(=O)[O-] 74302609 572597563 /nfs/dbraw/zinc/59/75/63/572597563.db2.gz HDOHPIVLEABVDA-ZETCQYMHSA-N -1 0 181.195 0.289 10 0 ACAERM CCc1c(C(=O)[O-])[nH]c(=S)n1C 115004503 572597596 /nfs/dbraw/zinc/59/75/96/572597596.db2.gz SXXIJOHLKBVKMX-UHFFFAOYSA-N -1 0 186.236 0.969 10 0 ACAERM C[C@@H]1CC[C@]1(OCCO)C(=O)[O-] 308069895 572597640 /nfs/dbraw/zinc/59/76/40/572597640.db2.gz AXMUBBHQMXXAQJ-HTRCEHHLSA-N -1 0 174.196 0.249 10 0 ACAERM Cc1nncc(C(C)(C)C(=O)[O-])n1 74302547 572597890 /nfs/dbraw/zinc/59/78/90/572597890.db2.gz PTIQEEYYIDPZRI-UHFFFAOYSA-N -1 0 181.195 0.542 10 0 ACAERM C[C@H](CC(=O)[O-])CN1C[C@H]2C[C@H]2C1=O 251623274 572599281 /nfs/dbraw/zinc/59/92/81/572599281.db2.gz QOWOEFOBINSIIK-BWZBUEFSSA-N -1 0 197.234 0.576 10 0 ACAERM Cn1ccc2c1CC[C@]2(O)C(=O)[O-] 74302796 572599282 /nfs/dbraw/zinc/59/92/82/572599282.db2.gz BVFXVLLWKFTPGZ-SECBINFHSA-N -1 0 181.191 0.244 10 0 ACAERM C/C=C/C(=O)OCCC(=O)[O-] 114941429 572598022 /nfs/dbraw/zinc/59/80/22/572598022.db2.gz HRXUZPWEKBBSDI-NSCUHMNNSA-N -1 0 158.153 0.580 10 0 ACAERM C[C@H](C(=O)[O-])c1[nH]nnc1C1CC1 74302540 572598061 /nfs/dbraw/zinc/59/80/61/572598061.db2.gz SZBIDKGFEVGYRD-BYPYZUCNSA-N -1 0 181.195 0.870 10 0 ACAERM O=C([O-])Cc1c[nH]oc1=O 83267797 572598082 /nfs/dbraw/zinc/59/80/82/572598082.db2.gz KPYYUXRCQOOCAM-UHFFFAOYSA-N -1 0 143.098 0.007 10 0 ACAERM O=C([O-])CC[C@H](O)c1ccncc1 74302786 572598189 /nfs/dbraw/zinc/59/81/89/572598189.db2.gz UEYOZGWYELYKNO-QMMMGPOBSA-N -1 0 181.191 0.980 10 0 ACAERM O=C([O-])[C@H](O)c1cc2n(c1)CCC2 74302810 572598237 /nfs/dbraw/zinc/59/82/37/572598237.db2.gz PGAQMQOGXFADKR-MRVPVSSYSA-N -1 0 181.191 0.552 10 0 ACAERM CCc1nc2c([nH]1)CN[C@H]2C(=O)[O-] 74302607 572598300 /nfs/dbraw/zinc/59/83/00/572598300.db2.gz LHLJACXNEWLVIZ-SSDOTTSWSA-N -1 0 181.195 0.201 10 0 ACAERM COC(=O)c1cc(C=O)[nH]c1C(=O)[O-] 238353932 572598309 /nfs/dbraw/zinc/59/83/09/572598309.db2.gz JQPRVXQDKYWKSU-UHFFFAOYSA-N -1 0 197.146 0.312 10 0 ACAERM COC(=O)NCC(F)(F)C(=O)[O-] 308070868 572598334 /nfs/dbraw/zinc/59/83/34/572598334.db2.gz BJMRARLHWGMXJE-UHFFFAOYSA-N -1 0 183.110 0.062 10 0 ACAERM C[C@@H]1CC[C@@]1(OCCO)C(=O)[O-] 308069897 572598479 /nfs/dbraw/zinc/59/84/79/572598479.db2.gz AXMUBBHQMXXAQJ-SVRRBLITSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@@H](C(=O)[O-])c1[nH]nnc1C1CC1 74302541 572598504 /nfs/dbraw/zinc/59/85/04/572598504.db2.gz SZBIDKGFEVGYRD-SCSAIBSYSA-N -1 0 181.195 0.870 10 0 ACAERM CCc1nc(N)nc(C(=O)[O-])c1C 74302687 572598724 /nfs/dbraw/zinc/59/87/24/572598724.db2.gz LDICHZNTFUMOKQ-UHFFFAOYSA-N -1 0 181.195 0.628 10 0 ACAERM CCc1nc2c([nH]1)CN[C@@H]2C(=O)[O-] 74302605 572598883 /nfs/dbraw/zinc/59/88/83/572598883.db2.gz LHLJACXNEWLVIZ-ZETCQYMHSA-N -1 0 181.195 0.201 10 0 ACAERM Cc1nn[nH]c1[C@H](C(=O)[O-])C1CC1 74302595 572598894 /nfs/dbraw/zinc/59/88/94/572598894.db2.gz KNZVTJIMZJWTQT-ZCFIWIBFSA-N -1 0 181.195 0.691 10 0 ACAERM CN1CCc2c[nH]nc2[C@@H]1C(=O)[O-] 74302678 572598902 /nfs/dbraw/zinc/59/89/02/572598902.db2.gz LSOZOSKXDHJFHW-SSDOTTSWSA-N -1 0 181.195 0.023 10 0 ACAERM O=C([O-])CC[C@@H](O)c1ccccn1 74302781 572599029 /nfs/dbraw/zinc/59/90/29/572599029.db2.gz HQQJIGAKVLXFBQ-MRVPVSSYSA-N -1 0 181.191 0.980 10 0 ACAERM Cn1ccc2c1CC[C@@]2(O)C(=O)[O-] 74302798 572599157 /nfs/dbraw/zinc/59/91/57/572599157.db2.gz BVFXVLLWKFTPGZ-VIFPVBQESA-N -1 0 181.191 0.244 10 0 ACAERM Cc1ccc([C@@H](O)C(=O)[O-])c(C)n1 74302814 572599202 /nfs/dbraw/zinc/59/92/02/572599202.db2.gz FSQSDJNVKPEZAZ-MRVPVSSYSA-N -1 0 181.191 0.816 10 0 ACAERM Cc1nnc([C@H](C(=O)[O-])C2CC2)[nH]1 74302598 572599236 /nfs/dbraw/zinc/59/92/36/572599236.db2.gz QVFHRLBOBWVCTF-ZCFIWIBFSA-N -1 0 181.195 0.691 10 0 ACAERM CN(C)C(=O)N1CC=C(C(=O)[O-])CC1 403490115 572599286 /nfs/dbraw/zinc/59/92/86/572599286.db2.gz AWZHKUNLYHULAK-UHFFFAOYSA-N -1 0 198.222 0.385 10 0 ACAERM CN(C)[C@H](C(=O)[O-])c1cnccn1 74302550 572599356 /nfs/dbraw/zinc/59/93/56/572599356.db2.gz IZEGTVRJTAXTHQ-ZETCQYMHSA-N -1 0 181.195 0.164 10 0 ACAERM Cn1cc(CC(C)(C)CC(=O)[O-])nn1 236068137 572599424 /nfs/dbraw/zinc/59/94/24/572599424.db2.gz IYCLFAHDEOKESY-UHFFFAOYSA-N -1 0 197.238 0.859 10 0 ACAERM Cc1nnc([C@@H](C(=O)[O-])C2CC2)[nH]1 74302599 572599505 /nfs/dbraw/zinc/59/95/05/572599505.db2.gz QVFHRLBOBWVCTF-LURJTMIESA-N -1 0 181.195 0.691 10 0 ACAERM O=C([O-])CC1CN(c2ccccn2)C1 115058521 572599511 /nfs/dbraw/zinc/59/95/11/572599511.db2.gz VBFWPLXNEMXLQJ-UHFFFAOYSA-N -1 0 192.218 0.993 10 0 ACAERM O=C([O-])[C@@H](Cc1ccc(O)cc1)NF 115020440 572599614 /nfs/dbraw/zinc/59/96/14/572599614.db2.gz CWJVOJLSSAJVAZ-MRVPVSSYSA-N -1 0 199.181 0.862 10 0 ACAERM O=C([O-])CC[C@@H](O)c1ccncc1 74302785 572599946 /nfs/dbraw/zinc/59/99/46/572599946.db2.gz UEYOZGWYELYKNO-MRVPVSSYSA-N -1 0 181.191 0.980 10 0 ACAERM CN(C)[C@@H](C(=O)[O-])c1cnccn1 74302552 572599956 /nfs/dbraw/zinc/59/99/56/572599956.db2.gz IZEGTVRJTAXTHQ-SSDOTTSWSA-N -1 0 181.195 0.164 10 0 ACAERM O=C([O-])CC[C@H](O)c1ccccn1 74302783 572600007 /nfs/dbraw/zinc/60/00/07/572600007.db2.gz HQQJIGAKVLXFBQ-QMMMGPOBSA-N -1 0 181.191 0.980 10 0 ACAERM O=C([O-])[C@H](Cc1ccc(O)cc1)NF 115020443 572600075 /nfs/dbraw/zinc/60/00/75/572600075.db2.gz CWJVOJLSSAJVAZ-QMMMGPOBSA-N -1 0 199.181 0.862 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])Cc2ncoc21 74302871 572600087 /nfs/dbraw/zinc/60/00/87/572600087.db2.gz LQESHBZZSPBUFZ-BYPYZUCNSA-N -1 0 181.147 0.504 10 0 ACAERM CCC[C@H](CN/C=C/C(=O)[O-])OC 393482308 572600118 /nfs/dbraw/zinc/60/01/18/572600118.db2.gz VNONOQLUPXEENG-HQZHTGGTSA-N -1 0 187.239 0.989 10 0 ACAERM CC1(C)[C@H]2COC(=O)[C@]21C(=O)[O-] 196502870 572600225 /nfs/dbraw/zinc/60/02/25/572600225.db2.gz OSVUUPHOXKZAMB-SPGJFGJESA-N -1 0 170.164 0.270 10 0 ACAERM O=C1C[C@H](C(=O)[O-])Cc2ncoc21 74302869 572600259 /nfs/dbraw/zinc/60/02/59/572600259.db2.gz LQESHBZZSPBUFZ-SCSAIBSYSA-N -1 0 181.147 0.504 10 0 ACAERM C[Si](C)(C)n1cnc(CC(=O)[O-])n1 196502579 572600577 /nfs/dbraw/zinc/60/05/77/572600577.db2.gz QRZCMFOTCUCKSP-UHFFFAOYSA-N -1 0 199.286 0.588 10 0 ACAERM Cn1cc(CCN/C=C/C(=O)[O-])cn1 236068998 572600794 /nfs/dbraw/zinc/60/07/94/572600794.db2.gz GLFLYTDJWMLZGS-HWKANZROSA-N -1 0 195.222 0.151 10 0 ACAERM Cc1ncn(C)c1C1(C(=O)[O-])CC1 74303795 572600925 /nfs/dbraw/zinc/60/09/25/572600925.db2.gz QUMLHDKBZPCBIC-UHFFFAOYSA-N -1 0 180.207 0.845 10 0 ACAERM COC(=O)C[C@H](C)[C@@H](C)C(=O)[O-] 238354902 572601320 /nfs/dbraw/zinc/60/13/20/572601320.db2.gz ANRJLMXSBDONMX-NTSWFWBYSA-N -1 0 174.196 0.906 10 0 ACAERM C[C@@H]1CCS(=O)(=O)C[C@@H]1C(=O)[O-] 214691309 572601371 /nfs/dbraw/zinc/60/13/71/572601371.db2.gz IAWXOPZITSUPNW-RITPCOANSA-N -1 0 192.236 0.142 10 0 ACAERM COC(=O)C[C@H](C)[C@H](C)C(=O)[O-] 238355131 572601514 /nfs/dbraw/zinc/60/15/14/572601514.db2.gz ANRJLMXSBDONMX-WDSKDSINSA-N -1 0 174.196 0.906 10 0 ACAERM Cn1nccc1[C@@H](C(=O)[O-])C1CC1 74303943 572601579 /nfs/dbraw/zinc/60/15/79/572601579.db2.gz TUSOGRFOWNHYGN-QMMMGPOBSA-N -1 0 180.207 0.998 10 0 ACAERM CON[C@@H](C(=O)[O-])c1ccco1 238355262 572601675 /nfs/dbraw/zinc/60/16/75/572601675.db2.gz CKMWGWMAWSICDD-ZCFIWIBFSA-N -1 0 171.152 0.556 10 0 ACAERM CCC[S@@](=O)/C=C\C(=O)[O-] 307843221 572601765 /nfs/dbraw/zinc/60/17/65/572601765.db2.gz ZDNNMXCRMWOHAL-TZGMSPROSA-N -1 0 162.210 0.743 10 0 ACAERM Cc1ncn2c1C[C@@H](C(=O)[O-])CC2 74303868 572602004 /nfs/dbraw/zinc/60/20/04/572602004.db2.gz SOVTUNRLNZOQNV-ZETCQYMHSA-N -1 0 180.207 0.839 10 0 ACAERM Cn1nccc1[C@H](C(=O)[O-])C1CC1 74303941 572602383 /nfs/dbraw/zinc/60/23/83/572602383.db2.gz TUSOGRFOWNHYGN-MRVPVSSYSA-N -1 0 180.207 0.998 10 0 ACAERM CC[C@H]1CS(=O)(=O)C[C@@H]1C(=O)[O-] 214690634 572602441 /nfs/dbraw/zinc/60/24/41/572602441.db2.gz IJXXOHCGUYLUJX-WDSKDSINSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCS(=O)(=O)C1 214690853 572602667 /nfs/dbraw/zinc/60/26/67/572602667.db2.gz SHYCNVSNNYPYGF-SSDOTTSWSA-N -1 0 192.236 0.286 10 0 ACAERM CC[C@@H]1CS(=O)(=O)C[C@H]1C(=O)[O-] 214690688 572602949 /nfs/dbraw/zinc/60/29/49/572602949.db2.gz IJXXOHCGUYLUJX-PHDIDXHHSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@H]1CCS(=O)(=O)C[C@@H]1C(=O)[O-] 214691358 572602965 /nfs/dbraw/zinc/60/29/65/572602965.db2.gz IAWXOPZITSUPNW-WDSKDSINSA-N -1 0 192.236 0.142 10 0 ACAERM Nc1cc2c(c(C(=O)[O-])c1)C(=O)CO2 714106510 572603156 /nfs/dbraw/zinc/60/31/56/572603156.db2.gz QZZJXYXGRLZTSQ-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM CC[C@H]1CS(=O)(=O)C[C@H]1C(=O)[O-] 214690743 572603388 /nfs/dbraw/zinc/60/33/88/572603388.db2.gz IJXXOHCGUYLUJX-NTSWFWBYSA-N -1 0 192.236 0.142 10 0 ACAERM Cc1ncn2c1C[C@H](C(=O)[O-])CC2 74303870 572603400 /nfs/dbraw/zinc/60/34/00/572603400.db2.gz SOVTUNRLNZOQNV-SSDOTTSWSA-N -1 0 180.207 0.839 10 0 ACAERM COCCCSC[C@@H](O)C(=O)[O-] 308072178 572603597 /nfs/dbraw/zinc/60/35/97/572603597.db2.gz BYWOICUBGVWTSO-ZCFIWIBFSA-N -1 0 194.252 0.202 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCCS1(=O)=O 214690977 572603677 /nfs/dbraw/zinc/60/36/77/572603677.db2.gz ZHPNNQZJTFFKHW-ZETCQYMHSA-N -1 0 192.236 0.428 10 0 ACAERM CCO[N-]C(=O)C1(COC)CC1 308072006 572603710 /nfs/dbraw/zinc/60/37/10/572603710.db2.gz BDBIGOMNMWEWQC-UHFFFAOYSA-N -1 0 173.212 0.481 10 0 ACAERM C[C@]1(C(=O)[O-])CCCS(=O)(=O)C1 214690804 572603712 /nfs/dbraw/zinc/60/37/12/572603712.db2.gz SHYCNVSNNYPYGF-ZETCQYMHSA-N -1 0 192.236 0.286 10 0 ACAERM CO[C@@H]1CCC[C@H]1N/C=C/C(=O)[O-] 234772446 572603882 /nfs/dbraw/zinc/60/38/82/572603882.db2.gz NWSCKTYEJMDKFO-ZZTMBZGHSA-N -1 0 185.223 0.742 10 0 ACAERM [O-]c1coc2c(O)ccc(O)c12 714105976 572603968 /nfs/dbraw/zinc/60/39/68/572603968.db2.gz ZLFFCXJHGPICME-UHFFFAOYSA-N -1 0 166.132 0.673 10 0 ACAERM CCC[C@@H]1C[C@@](O)(C(=O)[O-])CCO1 69898241 572604000 /nfs/dbraw/zinc/60/40/00/572604000.db2.gz LWTMLWDSHSTESP-VXNVDRBHSA-N -1 0 188.223 0.781 10 0 ACAERM CCC[C@@]([NH3+])(CC(=O)OC)C(=O)[O-] 714105024 572604075 /nfs/dbraw/zinc/60/40/75/572604075.db2.gz DTLDXPYQZRSNDL-MRVPVSSYSA-N -1 0 189.211 0.132 10 0 ACAERM C[C@@H]1C[C@](O)([C@@H](C)C(=O)[O-])CCO1 69899308 572604426 /nfs/dbraw/zinc/60/44/26/572604426.db2.gz ROHVCPNXIKXGDZ-FJXKBIBVSA-N -1 0 188.223 0.637 10 0 ACAERM CCC[C@H]1C[C@@](O)(C(=O)[O-])CCO1 69898243 572604500 /nfs/dbraw/zinc/60/45/00/572604500.db2.gz LWTMLWDSHSTESP-IONNQARKSA-N -1 0 188.223 0.781 10 0 ACAERM CC[C@H](O)C/C=C\C(=O)[O-] 115034735 572604688 /nfs/dbraw/zinc/60/46/88/572604688.db2.gz VYCAAGBUEXGDSW-LMXCLXGDSA-N -1 0 144.170 0.788 10 0 ACAERM C[C@@H]1CCS(=O)(=O)C[C@H]1C(=O)[O-] 214691410 572604754 /nfs/dbraw/zinc/60/47/54/572604754.db2.gz IAWXOPZITSUPNW-PHDIDXHHSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@H]1CCS(=O)(=O)C[C@H]1C(=O)[O-] 214691458 572604858 /nfs/dbraw/zinc/60/48/58/572604858.db2.gz IAWXOPZITSUPNW-NTSWFWBYSA-N -1 0 192.236 0.142 10 0 ACAERM O=C([O-])c1cc(O)c2c(c1)OCC2=O 714106512 572605296 /nfs/dbraw/zinc/60/52/96/572605296.db2.gz RDHVZMNRRRYZCA-UHFFFAOYSA-N -1 0 194.142 0.666 10 0 ACAERM CC[C@@H]1CS(=O)(=O)C[C@@H]1C(=O)[O-] 214690587 572605405 /nfs/dbraw/zinc/60/54/05/572605405.db2.gz IJXXOHCGUYLUJX-RITPCOANSA-N -1 0 192.236 0.142 10 0 ACAERM CCC[C@H]1C[C@](O)(C(=O)[O-])CCO1 69898239 572605549 /nfs/dbraw/zinc/60/55/49/572605549.db2.gz LWTMLWDSHSTESP-CBAPKCEASA-N -1 0 188.223 0.781 10 0 ACAERM Nc1cc(C(=O)[O-])cc2c1C(=O)CO2 714106012 572605716 /nfs/dbraw/zinc/60/57/16/572605716.db2.gz AIBLMJFPAGVIHM-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM CCC[C@]([NH3+])(CC(=O)OC)C(=O)[O-] 714105026 572605956 /nfs/dbraw/zinc/60/59/56/572605956.db2.gz DTLDXPYQZRSNDL-QMMMGPOBSA-N -1 0 189.211 0.132 10 0 ACAERM COCCCSC[C@H](O)C(=O)[O-] 308072177 572606410 /nfs/dbraw/zinc/60/64/10/572606410.db2.gz BYWOICUBGVWTSO-LURJTMIESA-N -1 0 194.252 0.202 10 0 ACAERM O=C([O-])c1nonc1-c1cc[nH]n1 74304311 572606452 /nfs/dbraw/zinc/60/64/52/572606452.db2.gz MXHHWHDJEHKIQI-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM CCC[C@@H]1C[C@](O)(C(=O)[O-])CCO1 69898235 572606814 /nfs/dbraw/zinc/60/68/14/572606814.db2.gz LWTMLWDSHSTESP-APPZFPTMSA-N -1 0 188.223 0.781 10 0 ACAERM O=C([O-])CCC(=O)c1cncnc1 74304274 572606930 /nfs/dbraw/zinc/60/69/30/572606930.db2.gz WYHIJCUBIBIDHO-UHFFFAOYSA-N -1 0 180.163 0.524 10 0 ACAERM O=C([O-])c1cc(=O)[nH]c2c1NCC2 74304287 572607049 /nfs/dbraw/zinc/60/70/49/572607049.db2.gz YVRMMZHBGPWVKM-UHFFFAOYSA-N -1 0 180.163 0.041 10 0 ACAERM COC(=O)C[C@H](CF)CC(=O)[O-] 238356771 572607285 /nfs/dbraw/zinc/60/72/85/572607285.db2.gz JEKQNPQTFTUPHF-RXMQYKEDSA-N -1 0 178.159 0.610 10 0 ACAERM Cc1nc(C(=O)[O-])nc2c1CCO2 74304277 572607346 /nfs/dbraw/zinc/60/73/46/572607346.db2.gz VRRJLNLARSSTLF-UHFFFAOYSA-N -1 0 180.163 0.418 10 0 ACAERM O=C([O-])C(=O)C(F)(F)C(F)(F)F 115184530 572607423 /nfs/dbraw/zinc/60/74/23/572607423.db2.gz DMGGSYRRTJEZKL-UHFFFAOYSA-N -1 0 192.039 0.838 10 0 ACAERM NC(=O)c1c([O-])ccc2c1CCC2=O 714107369 572608207 /nfs/dbraw/zinc/60/82/07/572608207.db2.gz WSAWRMUKIGZBBO-UHFFFAOYSA-N -1 0 191.186 0.620 10 0 ACAERM COC(=O)C[C@H](CF)C(=O)[O-] 238356745 572607974 /nfs/dbraw/zinc/60/79/74/572607974.db2.gz WIJUEOKCABPTMH-SCSAIBSYSA-N -1 0 164.132 0.220 10 0 ACAERM O=C([O-])c1c[nH]nc1-c1cnco1 74305647 572608113 /nfs/dbraw/zinc/60/81/13/572608113.db2.gz UBDZPROVXBOBGY-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM O=C([O-])c1c[nH]nc1-c1ncco1 74305644 572608489 /nfs/dbraw/zinc/60/84/89/572608489.db2.gz NRODWKKXNACINN-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM O=C([O-])c1ncc(-c2c[nH]cn2)o1 74305642 572608505 /nfs/dbraw/zinc/60/85/05/572608505.db2.gz MFDVPZILCWYOFC-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM CC1(C)[N-]C(=S)OC1=O 140775808 572608577 /nfs/dbraw/zinc/60/85/77/572608577.db2.gz VIOJTZIVVGIQLW-UHFFFAOYSA-N -1 0 145.183 0.196 10 0 ACAERM C/C=C\[C@H](C)[C@@H](O)C(=O)[O-] 307847625 572608695 /nfs/dbraw/zinc/60/86/95/572608695.db2.gz VYGYCLUTRUQTQN-MDQSYURESA-N -1 0 144.170 0.644 10 0 ACAERM CC(C)[C@H]1CC(C(=O)[O-])=NO1 115215698 572608768 /nfs/dbraw/zinc/60/87/68/572608768.db2.gz UYWXDAXRTMYJEB-ZCFIWIBFSA-N -1 0 157.169 0.872 10 0 ACAERM COCCOc1nnccc1C(=O)[O-] 87616288 572608820 /nfs/dbraw/zinc/60/88/20/572608820.db2.gz GUUBCFQWHKVEJI-UHFFFAOYSA-N -1 0 198.178 0.200 10 0 ACAERM CN1Cc2ncc(C(=O)[O-])nc2C1 74305600 572608887 /nfs/dbraw/zinc/60/88/87/572608887.db2.gz BUYKOCYAOCQRQP-UHFFFAOYSA-N -1 0 179.179 0.120 10 0 ACAERM O=C([O-])C(O)=CC(=O)C1CCCC1 308073189 572609298 /nfs/dbraw/zinc/60/92/98/572609298.db2.gz SJDLDZJFMSSDHG-UHFFFAOYSA-N -1 0 184.191 0.790 10 0 ACAERM CCO[N-]C(=O)Cc1ccon1 308073733 572609368 /nfs/dbraw/zinc/60/93/68/572609368.db2.gz BXUIKYVIZVDZGN-UHFFFAOYSA-N -1 0 170.168 0.285 10 0 ACAERM O=C([O-])c1ccnnc1OCC1CC1 87616299 572609421 /nfs/dbraw/zinc/60/94/21/572609421.db2.gz AIEWVVSTLVVQFX-UHFFFAOYSA-N -1 0 194.190 0.964 10 0 ACAERM O=C([O-])c1c[nH]nc1-c1cnoc1 74305645 572609674 /nfs/dbraw/zinc/60/96/74/572609674.db2.gz HWSVPAHWKPFXRM-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM O=C([O-])c1cnc(-n2ccnc2)o1 74305651 572609896 /nfs/dbraw/zinc/60/98/96/572609896.db2.gz XLMDNRJJEJOXKW-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM CCc1[nH]n2ccnc2c1C(=O)[O-] 74305599 572609980 /nfs/dbraw/zinc/60/99/80/572609980.db2.gz FHHUKZWSNDAHNZ-UHFFFAOYSA-N -1 0 179.179 0.923 10 0 ACAERM COCCNc1nnccc1C(=O)[O-] 87615816 572610034 /nfs/dbraw/zinc/61/00/34/572610034.db2.gz JHTYJMCEJKMVIL-UHFFFAOYSA-N -1 0 197.194 0.233 10 0 ACAERM CCCOc1nnccc1C(=O)[O-] 87616303 572610052 /nfs/dbraw/zinc/61/00/52/572610052.db2.gz UZOXKNXKZUHFAM-UHFFFAOYSA-N -1 0 182.179 0.964 10 0 ACAERM CCc1cc2nc(C(=O)[O-])cn2[nH]1 74305596 572610226 /nfs/dbraw/zinc/61/02/26/572610226.db2.gz CNXMOSVQZXTJMC-UHFFFAOYSA-N -1 0 179.179 0.923 10 0 ACAERM CN1CCc2ncc(C(=O)[O-])nc21 74305602 572610477 /nfs/dbraw/zinc/61/04/77/572610477.db2.gz VRTUTUIYLNSXFL-UHFFFAOYSA-N -1 0 179.179 0.167 10 0 ACAERM CC(=O)CCCCS(=O)(=O)[O-] 115260841 572610552 /nfs/dbraw/zinc/61/05/52/572610552.db2.gz AOYQNWHMGWSJHT-UHFFFAOYSA-N -1 0 180.225 0.634 10 0 ACAERM CC1(C)[C@@H]2COC(=O)[C@@]21C(=O)[O-] 140823304 572610584 /nfs/dbraw/zinc/61/05/84/572610584.db2.gz OSVUUPHOXKZAMB-NVNXEXLPSA-N -1 0 170.164 0.270 10 0 ACAERM C[C@H](Nc1ccc(O)cn1)C(=O)[O-] 140830531 572610672 /nfs/dbraw/zinc/61/06/72/572610672.db2.gz QFSZOKJXVNOVPH-YFKPBYRVSA-N -1 0 182.179 0.672 10 0 ACAERM O=C([O-])[C@H]1CC=CC[S@@]1=O 140838674 572611019 /nfs/dbraw/zinc/61/10/19/572611019.db2.gz RMTVNMJMNLFHRL-GPXNAGAYSA-N -1 0 160.194 0.148 10 0 ACAERM O=C([O-])c1c[nH]c(-c2ccon2)n1 74305653 572611100 /nfs/dbraw/zinc/61/11/00/572611100.db2.gz DGMCPLFJNFGYIB-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM O=Cc1nn(-c2ncco2)cc1[O-] 74305655 572611242 /nfs/dbraw/zinc/61/12/42/572611242.db2.gz MWDRXDCIBPPBPI-UHFFFAOYSA-N -1 0 179.135 0.378 10 0 ACAERM O=c1[n-][nH]c(=O)c2[nH]c(=S)[nH]c12 140878889 572611727 /nfs/dbraw/zinc/61/17/27/572611727.db2.gz QYCMIPBUOXITHP-UHFFFAOYSA-N -1 0 184.180 0.053 10 0 ACAERM Cc1cc(CCC(=O)C(=O)[O-])[nH]n1 74301116 572616408 /nfs/dbraw/zinc/61/64/08/572616408.db2.gz VISPJSQAXDNMSL-UHFFFAOYSA-N -1 0 182.179 0.304 10 0 ACAERM O=C([O-])c1nc(-n2cccn2)c[nH]1 74306689 572612395 /nfs/dbraw/zinc/61/23/95/572612395.db2.gz IPVQXFVHFRTLRA-UHFFFAOYSA-N -1 0 178.151 0.294 10 0 ACAERM O=C([O-])c1ccc(O)c2c1OCC2=O 714110182 572612578 /nfs/dbraw/zinc/61/25/78/572612578.db2.gz OKIIMRXNHRMMIV-UHFFFAOYSA-N -1 0 194.142 0.666 10 0 ACAERM C[C@@H](Nc1ccc(O)cn1)C(=O)[O-] 140830326 572612815 /nfs/dbraw/zinc/61/28/15/572612815.db2.gz QFSZOKJXVNOVPH-RXMQYKEDSA-N -1 0 182.179 0.672 10 0 ACAERM O=C([O-])c1c[nH]nc1-c1cn[nH]c1 74306684 572612892 /nfs/dbraw/zinc/61/28/92/572612892.db2.gz LUYRIMFJFIKBTM-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM C[C@H](CC(=O)[O-])N1CC[C@H]2C[C@H]2C1=O 251701877 572612913 /nfs/dbraw/zinc/61/29/13/572612913.db2.gz XJKCKUNSWFTXGT-GJMOJQLCSA-N -1 0 197.234 0.718 10 0 ACAERM Cc1ccoc1C1(C(=O)[O-])COC1 74301228 572617481 /nfs/dbraw/zinc/61/74/81/572617481.db2.gz LDYMGHIEYLGJOP-UHFFFAOYSA-N -1 0 182.175 0.941 10 0 ACAERM CCc1nc2c(o1)[C@@H](C(=O)[O-])NC2 74301129 572617488 /nfs/dbraw/zinc/61/74/88/572617488.db2.gz CTZZQVPAXUXOOI-LURJTMIESA-N -1 0 182.179 0.466 10 0 ACAERM Cn1nccc1C(=O)CCC(=O)[O-] 74301193 572617490 /nfs/dbraw/zinc/61/74/90/572617490.db2.gz MOIKDWSNPWJSTJ-UHFFFAOYSA-N -1 0 182.179 0.468 10 0 ACAERM Cc1ncc2c(n1)[C@H](C(=O)[O-])CC2 74306568 572613886 /nfs/dbraw/zinc/61/38/86/572613886.db2.gz FMYQVVORZCCGRF-SSDOTTSWSA-N -1 0 178.191 0.899 10 0 ACAERM O=C([O-])c1nc(-c2cc[nH]n2)c[nH]1 74306694 572613953 /nfs/dbraw/zinc/61/39/53/572613953.db2.gz JZIMJTVYCKUNOY-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N1OCC=CC1=O 140890699 572613967 /nfs/dbraw/zinc/61/39/67/572613967.db2.gz KSPSMRGRTURPQN-QMMMGPOBSA-N -1 0 199.206 0.426 10 0 ACAERM Cc1nc(-c2ncc(C=O)[n-]2)no1 74306682 572613973 /nfs/dbraw/zinc/61/39/73/572613973.db2.gz XQZNPKGWDDPWAN-UHFFFAOYSA-N -1 0 178.151 0.581 10 0 ACAERM Cc1ncc2c(n1)[C@@H](C(=O)[O-])CC2 74306571 572614035 /nfs/dbraw/zinc/61/40/35/572614035.db2.gz FMYQVVORZCCGRF-ZETCQYMHSA-N -1 0 178.191 0.899 10 0 ACAERM Cc1ncc2c(n1)C[C@H](C(=O)[O-])C2 74306592 572614041 /nfs/dbraw/zinc/61/40/41/572614041.db2.gz NPMCEXMFQFTCAK-ZCFIWIBFSA-N -1 0 178.191 0.584 10 0 ACAERM Cc1ncc2c(n1)C[C@@H](C(=O)[O-])C2 74306595 572614152 /nfs/dbraw/zinc/61/41/52/572614152.db2.gz NPMCEXMFQFTCAK-LURJTMIESA-N -1 0 178.191 0.584 10 0 ACAERM COC(=O)C(=O)c1occc1C(=O)[O-] 238360948 572614199 /nfs/dbraw/zinc/61/41/99/572614199.db2.gz NGWWNHZMWFKSSP-UHFFFAOYSA-N -1 0 198.130 0.334 10 0 ACAERM O=C([O-])[C@H]1CNc2ccc(O)cc21 115366475 572614221 /nfs/dbraw/zinc/61/42/21/572614221.db2.gz CRSRFEKERKEUQR-ZETCQYMHSA-N -1 0 179.175 0.986 10 0 ACAERM COP(=O)(OC)[C@](C)(O)C(=O)[O-] 238361178 572614277 /nfs/dbraw/zinc/61/42/77/572614277.db2.gz PDPAUDPNJRTBCT-YFKPBYRVSA-N -1 0 198.111 0.265 10 0 ACAERM Cc1c(N)nc(-c2ccoc2)[nH]c1=O 69946098 572614339 /nfs/dbraw/zinc/61/43/39/572614339.db2.gz AAQJQXCZPOLMLH-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM Nc1nc(C(=O)[O-])nn2cccc12 74306676 572614697 /nfs/dbraw/zinc/61/46/97/572614697.db2.gz HZXQQWKHTRKJLI-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM CCOC[C@@H](C)OCC(=O)[O-] 115389533 572615056 /nfs/dbraw/zinc/61/50/56/572615056.db2.gz AFPUMZVFNSWMHG-ZCFIWIBFSA-N -1 0 162.185 0.513 10 0 ACAERM O=c1cc(-c2ccncn2)nc[nH]1 115301254 572614951 /nfs/dbraw/zinc/61/49/51/572614951.db2.gz ZIPAVCNJGNCTNM-UHFFFAOYSA-N -1 0 174.163 0.227 10 0 ACAERM O=C([O-])c1c[nH]c(-n2ccnc2)n1 74306686 572615021 /nfs/dbraw/zinc/61/50/21/572615021.db2.gz JJVJBYAURMQJHY-UHFFFAOYSA-N -1 0 178.151 0.294 10 0 ACAERM Cc1noc([C@H](C(=O)[O-])C2CC2)n1 74301118 572617494 /nfs/dbraw/zinc/61/74/94/572617494.db2.gz GQLGLULAWHYKSW-ZCFIWIBFSA-N -1 0 182.179 0.956 10 0 ACAERM CCC[C@@H](O)CS(=O)(=O)[O-] 115318317 572615370 /nfs/dbraw/zinc/61/53/70/572615370.db2.gz RIYJUQDMHMUBMK-RXMQYKEDSA-N -1 0 168.214 0.035 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N1OCC=CC1=O 140890877 572615528 /nfs/dbraw/zinc/61/55/28/572615528.db2.gz KSPSMRGRTURPQN-MRVPVSSYSA-N -1 0 199.206 0.426 10 0 ACAERM CCCCOC(=O)NCCC(=O)[O-] 115366231 572615722 /nfs/dbraw/zinc/61/57/22/572615722.db2.gz BAIRYLCZWZOXAL-UHFFFAOYSA-N -1 0 189.211 0.987 10 0 ACAERM O=C([O-])[C@@H](O)c1cnn2ccoc12 74301276 572615755 /nfs/dbraw/zinc/61/57/55/572615755.db2.gz FUZUTOUDOJOCBM-YFKPBYRVSA-N -1 0 182.135 0.045 10 0 ACAERM CC[C@H](C(=O)[O-])c1cncc(=O)[nH]1 74301083 572615791 /nfs/dbraw/zinc/61/57/91/572615791.db2.gz YPHQMJSNTSLTGF-YFKPBYRVSA-N -1 0 182.179 0.348 10 0 ACAERM CN1Cc2cnoc2[C@H](C(=O)[O-])C1 74301167 572615814 /nfs/dbraw/zinc/61/58/14/572615814.db2.gz KQIBEMHINWICGC-ZCFIWIBFSA-N -1 0 182.179 0.288 10 0 ACAERM CCC[C@H](O)CS(=O)(=O)[O-] 115318320 572615900 /nfs/dbraw/zinc/61/59/00/572615900.db2.gz RIYJUQDMHMUBMK-YFKPBYRVSA-N -1 0 168.214 0.035 10 0 ACAERM CC/C=C\C(=O)N[C@H](C)C(=O)[O-] 308075005 572615932 /nfs/dbraw/zinc/61/59/32/572615932.db2.gz DYTNZRGFMAOYPU-WWVFMHICSA-N -1 0 171.196 0.542 10 0 ACAERM CN1CCCc2onc(C(=O)[O-])c21 74301206 572616079 /nfs/dbraw/zinc/61/60/79/572616079.db2.gz GUWSRGOIWHBZNX-UHFFFAOYSA-N -1 0 182.179 0.755 10 0 ACAERM CC(C)(C(=O)[O-])c1cc(=O)[nH]cn1 74301112 572616169 /nfs/dbraw/zinc/61/61/69/572616169.db2.gz LSUALDZJTBRGKY-UHFFFAOYSA-N -1 0 182.179 0.132 10 0 ACAERM Cc1cc([C@@H](O)C(=O)[O-])nc(C)n1 74301217 572616230 /nfs/dbraw/zinc/61/62/30/572616230.db2.gz ZKFBFVXHIXKRPL-SSDOTTSWSA-N -1 0 182.179 0.211 10 0 ACAERM Cc1nc2c(o1)[C@H](C(=O)[O-])N(C)C2 74301124 572616240 /nfs/dbraw/zinc/61/62/40/572616240.db2.gz UKOFOTBBVKVHPK-ZCFIWIBFSA-N -1 0 182.179 0.554 10 0 ACAERM Cc1onc2c1CCN[C@@H]2C(=O)[O-] 74301133 572616397 /nfs/dbraw/zinc/61/63/97/572616397.db2.gz URNYAGUXZHBNIZ-ZETCQYMHSA-N -1 0 182.179 0.254 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])nc(C)n1 74301215 572616473 /nfs/dbraw/zinc/61/64/73/572616473.db2.gz ZKFBFVXHIXKRPL-ZETCQYMHSA-N -1 0 182.179 0.211 10 0 ACAERM CC[C@H](Nc1nncs1)C(=O)[O-] 69965021 572616500 /nfs/dbraw/zinc/61/65/00/572616500.db2.gz ITJSURFPHGPFTD-BYPYZUCNSA-N -1 0 187.224 0.813 10 0 ACAERM Cc1nc2c(o1)[C@@H](C(=O)[O-])N(C)C2 74301126 572616556 /nfs/dbraw/zinc/61/65/56/572616556.db2.gz UKOFOTBBVKVHPK-LURJTMIESA-N -1 0 182.179 0.554 10 0 ACAERM O=C([O-])[C@]1(O)CCCc2cocc21 74301249 572616576 /nfs/dbraw/zinc/61/65/76/572616576.db2.gz UKHGQVBXEKKVNB-VIFPVBQESA-N -1 0 182.175 0.888 10 0 ACAERM O=C([O-])[C@@H]1CNc2ccc(O)cc21 115366473 572616600 /nfs/dbraw/zinc/61/66/00/572616600.db2.gz CRSRFEKERKEUQR-SSDOTTSWSA-N -1 0 179.175 0.986 10 0 ACAERM Cc1cc2c(o1)CC[C@]2(O)C(=O)[O-] 74301243 572616621 /nfs/dbraw/zinc/61/66/21/572616621.db2.gz JLYQPOPSRPKGOL-SECBINFHSA-N -1 0 182.175 0.806 10 0 ACAERM CCOC[C@H](C)OCC(=O)[O-] 115389535 572616763 /nfs/dbraw/zinc/61/67/63/572616763.db2.gz AFPUMZVFNSWMHG-LURJTMIESA-N -1 0 162.185 0.513 10 0 ACAERM O=C([O-])[C@]1(O)CCCc2occc21 74301247 572616846 /nfs/dbraw/zinc/61/68/46/572616846.db2.gz CWCBMOPIAZHPFP-VIFPVBQESA-N -1 0 182.175 0.888 10 0 ACAERM CCc1nc2c(o1)[C@H](C(=O)[O-])NC2 74301127 572616875 /nfs/dbraw/zinc/61/68/75/572616875.db2.gz CTZZQVPAXUXOOI-ZCFIWIBFSA-N -1 0 182.179 0.466 10 0 ACAERM Cc1cc2c(o1)CC[C@@]2(O)C(=O)[O-] 74301245 572616882 /nfs/dbraw/zinc/61/68/82/572616882.db2.gz JLYQPOPSRPKGOL-VIFPVBQESA-N -1 0 182.175 0.806 10 0 ACAERM COP(=O)(OC)[C@@](C)(O)C(=O)[O-] 238360437 572616929 /nfs/dbraw/zinc/61/69/29/572616929.db2.gz PDPAUDPNJRTBCT-RXMQYKEDSA-N -1 0 198.111 0.265 10 0 ACAERM C[C@@H](C(=O)[O-])n1cnc2c1OCC2 74301185 572617042 /nfs/dbraw/zinc/61/70/42/572617042.db2.gz GMWSSEDTBGBKIT-YFKPBYRVSA-N -1 0 182.179 0.464 10 0 ACAERM CN1Cc2cnoc2[C@@H](C(=O)[O-])C1 74301168 572617594 /nfs/dbraw/zinc/61/75/94/572617594.db2.gz KQIBEMHINWICGC-LURJTMIESA-N -1 0 182.179 0.288 10 0 ACAERM O=C([O-])c1cnc2c(n1)SCC2 74301057 572617337 /nfs/dbraw/zinc/61/73/37/572617337.db2.gz OAIFZXMTCWWYLL-UHFFFAOYSA-N -1 0 182.204 0.823 10 0 ACAERM O=C([O-])[C@@]1(O)CCCc2c[nH]nc21 74301191 572617364 /nfs/dbraw/zinc/61/73/64/572617364.db2.gz PAIKFEHSYAXWFY-MRVPVSSYSA-N -1 0 182.179 0.018 10 0 ACAERM O=C([O-])[C@]1(O)CCCc2c[nH]nc21 74301190 572617388 /nfs/dbraw/zinc/61/73/88/572617388.db2.gz PAIKFEHSYAXWFY-QMMMGPOBSA-N -1 0 182.179 0.018 10 0 ACAERM C[C@@H](C(=O)[O-])n1cnc2c1COC2 74301187 572617393 /nfs/dbraw/zinc/61/73/93/572617393.db2.gz VNZMNEBFOUBYEB-YFKPBYRVSA-N -1 0 182.179 0.559 10 0 ACAERM O=C([O-])[C@H](O)c1cc2c(o1)CCC2 74301254 572617411 /nfs/dbraw/zinc/61/74/11/572617411.db2.gz XZOIRDTYWFAAPN-MRVPVSSYSA-N -1 0 182.175 0.886 10 0 ACAERM CCn1cc(C(=O)[O-])c(C(C)=O)n1 74301150 572617431 /nfs/dbraw/zinc/61/74/31/572617431.db2.gz JASGZMRMSXKHRH-UHFFFAOYSA-N -1 0 182.179 0.804 10 0 ACAERM O=C([O-])[C@@]1(O)CCCc2occc21 74301248 572617438 /nfs/dbraw/zinc/61/74/38/572617438.db2.gz CWCBMOPIAZHPFP-SECBINFHSA-N -1 0 182.175 0.888 10 0 ACAERM O=C([O-])C1(c2cc(=O)[nH][nH]2)CCC1 74301222 572617743 /nfs/dbraw/zinc/61/77/43/572617743.db2.gz NOEULUFDBPXPIC-UHFFFAOYSA-N -1 0 182.179 0.622 10 0 ACAERM O=C([O-])[C@@]1(O)CCCc2cocc21 74301251 572617849 /nfs/dbraw/zinc/61/78/49/572617849.db2.gz UKHGQVBXEKKVNB-SECBINFHSA-N -1 0 182.175 0.888 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cncc(=O)[nH]1 74301084 572618021 /nfs/dbraw/zinc/61/80/21/572618021.db2.gz YPHQMJSNTSLTGF-RXMQYKEDSA-N -1 0 182.179 0.348 10 0 ACAERM Cc1onc2c1[C@H](C(=O)[O-])CNC2 74301159 572618088 /nfs/dbraw/zinc/61/80/88/572618088.db2.gz ZCYFSVTXLWLGKW-RXMQYKEDSA-N -1 0 182.179 0.254 10 0 ACAERM Cc1c[nH]nc1C(=O)CCC(=O)[O-] 74301149 572618104 /nfs/dbraw/zinc/61/81/04/572618104.db2.gz RJZMIWCPIBSFMG-UHFFFAOYSA-N -1 0 182.179 0.766 10 0 ACAERM Cc1cc(C(=O)CCC(=O)[O-])n[nH]1 74301147 572618222 /nfs/dbraw/zinc/61/82/22/572618222.db2.gz JYBRGFWOCDEJMY-UHFFFAOYSA-N -1 0 182.179 0.766 10 0 ACAERM Cc1nc2c(o1)CCN[C@@H]2C(=O)[O-] 74301139 572618234 /nfs/dbraw/zinc/61/82/34/572618234.db2.gz OPKJBYJQZDFRTI-ZETCQYMHSA-N -1 0 182.179 0.254 10 0 ACAERM CC[C@@H](Nc1nncs1)C(=O)[O-] 69965024 572618284 /nfs/dbraw/zinc/61/82/84/572618284.db2.gz ITJSURFPHGPFTD-SCSAIBSYSA-N -1 0 187.224 0.813 10 0 ACAERM O=C([O-])[C@H](O)c1cnn2ccoc12 74301277 572618423 /nfs/dbraw/zinc/61/84/23/572618423.db2.gz FUZUTOUDOJOCBM-RXMQYKEDSA-N -1 0 182.135 0.045 10 0 ACAERM O=C([O-])CCCc1ccnc(=O)[nH]1 74301226 572618522 /nfs/dbraw/zinc/61/85/22/572618522.db2.gz SROFRPATJXLYHZ-UHFFFAOYSA-N -1 0 182.179 0.177 10 0 ACAERM O=C([O-])[C@H](O)c1cn2ccnc2o1 74301274 572618577 /nfs/dbraw/zinc/61/85/77/572618577.db2.gz BDWCTODBEXYCON-RXMQYKEDSA-N -1 0 182.135 0.045 10 0 ACAERM Cc1onc2c1CCN[C@H]2C(=O)[O-] 74301132 572618838 /nfs/dbraw/zinc/61/88/38/572618838.db2.gz URNYAGUXZHBNIZ-SSDOTTSWSA-N -1 0 182.179 0.254 10 0 ACAERM Cc1[nH]c(=O)n(C2CC2)c1C(=O)[O-] 74301184 572618678 /nfs/dbraw/zinc/61/86/78/572618678.db2.gz KWCMSYAZEUJGSH-UHFFFAOYSA-N -1 0 182.179 0.518 10 0 ACAERM COCCOCCC1(C(=O)[O-])CC1 85033552 572619029 /nfs/dbraw/zinc/61/90/29/572619029.db2.gz GWPPHEBQOSRESY-UHFFFAOYSA-N -1 0 188.223 0.904 10 0 ACAERM Cc1nc2c(o1)[C@@H](C(=O)[O-])NCC2 74301145 572618854 /nfs/dbraw/zinc/61/88/54/572618854.db2.gz IGHMEJSMOCHQKV-LURJTMIESA-N -1 0 182.179 0.254 10 0 ACAERM COC(=O)[C@@H]1C[C@H](C(=O)[O-])S1 83272479 572619169 /nfs/dbraw/zinc/61/91/69/572619169.db2.gz WXTZDNXCKFTAEV-DMTCNVIQSA-N -1 0 176.193 0.118 10 0 ACAERM C[C@@H](O)CC/C=C\C(=O)[O-] 115436755 572619286 /nfs/dbraw/zinc/61/92/86/572619286.db2.gz GFPZLKGSTFJNHK-CWVDAHFDSA-N -1 0 144.170 0.788 10 0 ACAERM C[C@H](C(=O)[O-])N(C)c1nccn1C 54054544 572619289 /nfs/dbraw/zinc/61/92/89/572619289.db2.gz JIUUHMXGQALHBY-ZCFIWIBFSA-N -1 0 183.211 0.329 10 0 ACAERM CC(=O)N1C(=S)CC[C@@H]1C(=O)[O-] 196653457 572619463 /nfs/dbraw/zinc/61/94/63/572619463.db2.gz OYSLFYZFADGJQA-RXMQYKEDSA-N -1 0 187.220 0.409 10 0 ACAERM COC(=O)[C@H]1C[C@@H](C(=O)[O-])S1 83272482 572619846 /nfs/dbraw/zinc/61/98/46/572619846.db2.gz WXTZDNXCKFTAEV-IUYQGCFVSA-N -1 0 176.193 0.118 10 0 ACAERM CCn1ncnc1CC1(C(=O)[O-])CC1 85033480 572619630 /nfs/dbraw/zinc/61/96/30/572619630.db2.gz UIZFUKHKKVEDPI-UHFFFAOYSA-N -1 0 195.222 0.705 10 0 ACAERM CSCC[C@@H](C(=O)[O-])N(O)N=O 238362661 572619960 /nfs/dbraw/zinc/61/99/60/572619960.db2.gz KTQXKEIXXIVTJO-BYPYZUCNSA-N -1 0 194.212 0.565 10 0 ACAERM C[C@H]1CS(=O)(=O)CC[C@H]1C(=O)[O-] 214691686 572620259 /nfs/dbraw/zinc/62/02/59/572620259.db2.gz ASGQAOPEQQENQX-NTSWFWBYSA-N -1 0 192.236 0.142 10 0 ACAERM NC(=O)c1cc2c(cc1[O-])OCC2=O 714113050 572620273 /nfs/dbraw/zinc/62/02/73/572620273.db2.gz HARXWXZDYSGBBT-UHFFFAOYSA-N -1 0 193.158 0.066 10 0 ACAERM CO[C@@H]1CCC[C@H]([C@@H](O)C(=O)[O-])C1 234771992 572620946 /nfs/dbraw/zinc/62/09/46/572620946.db2.gz VZQCYFRTSDLPCB-XLPZGREQSA-N -1 0 188.223 0.637 10 0 ACAERM CSCC[C@@](C)(O)CC(=O)[O-] 238361813 572620954 /nfs/dbraw/zinc/62/09/54/572620954.db2.gz SHNIPYCBHFDDBH-SSDOTTSWSA-N -1 0 178.253 0.965 10 0 ACAERM C[C@@H]1CS(=O)(=O)CC[C@@H]1C(=O)[O-] 214691536 572621094 /nfs/dbraw/zinc/62/10/94/572621094.db2.gz ASGQAOPEQQENQX-RITPCOANSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@H]1CS(=O)(=O)CC[C@@H]1C(=O)[O-] 214691589 572621284 /nfs/dbraw/zinc/62/12/84/572621284.db2.gz ASGQAOPEQQENQX-WDSKDSINSA-N -1 0 192.236 0.142 10 0 ACAERM O=C([O-])C12OC3CC(CC(C3)O1)O2 196647986 572621307 /nfs/dbraw/zinc/62/13/07/572621307.db2.gz JEDNQRHTJPGKHX-UHFFFAOYSA-N -1 0 186.163 0.092 10 0 ACAERM COC(=O)[C@H]1C[C@H](C(=O)[O-])S1 83272480 572622056 /nfs/dbraw/zinc/62/20/56/572622056.db2.gz WXTZDNXCKFTAEV-QWWZWVQMSA-N -1 0 176.193 0.118 10 0 ACAERM COC(=O)[C@@H]1C[C@@H](C(=O)[O-])S1 83272481 572621853 /nfs/dbraw/zinc/62/18/53/572621853.db2.gz WXTZDNXCKFTAEV-IMJSIDKUSA-N -1 0 176.193 0.118 10 0 ACAERM NC(=O)c1c([O-])ccc2c1OCC2=O 714113177 572622587 /nfs/dbraw/zinc/62/25/87/572622587.db2.gz QRLCMAMNNWXZBV-UHFFFAOYSA-N -1 0 193.158 0.066 10 0 ACAERM CC(=O)N1C(=S)CC[C@H]1C(=O)[O-] 196653448 572621944 /nfs/dbraw/zinc/62/19/44/572621944.db2.gz OYSLFYZFADGJQA-YFKPBYRVSA-N -1 0 187.220 0.409 10 0 ACAERM Nc1cc2c(cc1C(=O)[O-])C(=O)CO2 714113068 572621975 /nfs/dbraw/zinc/62/19/75/572621975.db2.gz IGOGWUAMFUMESI-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM Nc1ccc2c(c1C(=O)[O-])OCC2=O 714113078 572622574 /nfs/dbraw/zinc/62/25/74/572622574.db2.gz JGULCAAXZHBHTH-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM Cc1cc([C@@H](O)C(=O)[O-])ns1 74309746 572622608 /nfs/dbraw/zinc/62/26/08/572622608.db2.gz KDEUJUOCGWCJMM-RXMQYKEDSA-N -1 0 173.193 0.570 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cncs1 74309723 572622902 /nfs/dbraw/zinc/62/29/02/572622902.db2.gz DLYHMSPJNZWPRS-ZCFIWIBFSA-N -1 0 173.193 0.435 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1ccns1 74309722 572623160 /nfs/dbraw/zinc/62/31/60/572623160.db2.gz LLXUOKSICQQKEK-LURJTMIESA-N -1 0 173.193 0.435 10 0 ACAERM Cc1ncoc1[C@](C)(O)C(=O)[O-] 74310619 572623200 /nfs/dbraw/zinc/62/32/00/572623200.db2.gz ALVMBCFUKFDSNR-ZETCQYMHSA-N -1 0 171.152 0.275 10 0 ACAERM Cc1nscc1[C@H](O)C(=O)[O-] 74309733 572624955 /nfs/dbraw/zinc/62/49/55/572624955.db2.gz MJSYAFBASIKARH-YFKPBYRVSA-N -1 0 173.193 0.570 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])ns1 74309744 572623296 /nfs/dbraw/zinc/62/32/96/572623296.db2.gz KDEUJUOCGWCJMM-YFKPBYRVSA-N -1 0 173.193 0.570 10 0 ACAERM C[C@@H](C(=O)[O-])c1csc(=O)[nH]1 74309728 572623505 /nfs/dbraw/zinc/62/35/05/572623505.db2.gz RREPDKXUMWOFTK-GSVOUGTGSA-N -1 0 173.193 0.625 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cscn1 74309717 572623630 /nfs/dbraw/zinc/62/36/30/572623630.db2.gz KJXWBLBAUFDCPO-ZCFIWIBFSA-N -1 0 173.193 0.435 10 0 ACAERM Cc1nsc(C(=O)C(=O)[O-])n1 74310203 572623654 /nfs/dbraw/zinc/62/36/54/572623654.db2.gz IRRLORJPPVLZRJ-UHFFFAOYSA-N -1 0 172.165 0.114 10 0 ACAERM Cc1ncoc1[C@@](C)(O)C(=O)[O-] 74310620 572623722 /nfs/dbraw/zinc/62/37/22/572623722.db2.gz ALVMBCFUKFDSNR-SSDOTTSWSA-N -1 0 171.152 0.275 10 0 ACAERM Cc1cnoc1[C@](C)(O)C(=O)[O-] 74310621 572623755 /nfs/dbraw/zinc/62/37/55/572623755.db2.gz BPFNAVGYTTTYGU-ZETCQYMHSA-N -1 0 171.152 0.275 10 0 ACAERM Cc1cc([C@@](C)(O)C(=O)[O-])on1 74310625 572624004 /nfs/dbraw/zinc/62/40/04/572624004.db2.gz TUZHHVSTOKDCJV-SSDOTTSWSA-N -1 0 171.152 0.275 10 0 ACAERM CCOc1cnc(CC(=O)[O-])o1 74310597 572624194 /nfs/dbraw/zinc/62/41/94/572624194.db2.gz MTPZDVGFKKRTOG-UHFFFAOYSA-N -1 0 171.152 0.700 10 0 ACAERM Cc1cc([C@](C)(O)C(=O)[O-])on1 74310624 572624317 /nfs/dbraw/zinc/62/43/17/572624317.db2.gz TUZHHVSTOKDCJV-ZETCQYMHSA-N -1 0 171.152 0.275 10 0 ACAERM O=C([O-])Cc1cc(CCO)cs1 115648249 572624274 /nfs/dbraw/zinc/62/42/74/572624274.db2.gz LKNAOIQPBITUFU-UHFFFAOYSA-N -1 0 186.232 0.910 10 0 ACAERM CCc1oc(C(=O)[O-])nc1OC 74310604 572624441 /nfs/dbraw/zinc/62/44/41/572624441.db2.gz DAOGPRZLIUEQKU-UHFFFAOYSA-N -1 0 171.152 0.944 10 0 ACAERM C[C@H](CCn1cnnc1)C(=O)[O-] 87634845 572627388 /nfs/dbraw/zinc/62/73/88/572627388.db2.gz ZJAZMMVBWVPFDY-ZCFIWIBFSA-N -1 0 169.184 0.389 10 0 ACAERM Cc1cnoc1[C@@](C)(O)C(=O)[O-] 74310623 572624711 /nfs/dbraw/zinc/62/47/11/572624711.db2.gz BPFNAVGYTTTYGU-SSDOTTSWSA-N -1 0 171.152 0.275 10 0 ACAERM Nc1noc(CCCC(=O)[O-])n1 74310588 572624773 /nfs/dbraw/zinc/62/47/73/572624773.db2.gz IPLMUASLTDHKIV-UHFFFAOYSA-N -1 0 171.156 0.059 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cncs1 74309725 572624889 /nfs/dbraw/zinc/62/48/89/572624889.db2.gz DLYHMSPJNZWPRS-LURJTMIESA-N -1 0 173.193 0.435 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cscn1 74309719 572624923 /nfs/dbraw/zinc/62/49/23/572624923.db2.gz KJXWBLBAUFDCPO-LURJTMIESA-N -1 0 173.193 0.435 10 0 ACAERM C[C@](O)(C(=O)[O-])c1ccns1 74309720 572625218 /nfs/dbraw/zinc/62/52/18/572625218.db2.gz LLXUOKSICQQKEK-ZCFIWIBFSA-N -1 0 173.193 0.435 10 0 ACAERM Cc1nscc1[C@@H](O)C(=O)[O-] 74309735 572625446 /nfs/dbraw/zinc/62/54/46/572625446.db2.gz MJSYAFBASIKARH-RXMQYKEDSA-N -1 0 173.193 0.570 10 0 ACAERM C[C@H](CCN1CCOC1=O)C(=O)[O-] 87634196 572627475 /nfs/dbraw/zinc/62/74/75/572627475.db2.gz CAGJBTQEOJIHNX-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM Cn1nccc1C([O-])=CC(=O)C1CC1 236099966 572625665 /nfs/dbraw/zinc/62/56/65/572625665.db2.gz UALNDTCUQLWFGB-UHFFFAOYSA-N -1 0 192.218 0.972 10 0 ACAERM C[C@H](C(=O)[O-])c1csc(=O)[nH]1 74309726 572625772 /nfs/dbraw/zinc/62/57/72/572625772.db2.gz RREPDKXUMWOFTK-VKHMYHEASA-N -1 0 173.193 0.625 10 0 ACAERM CC(=O)C(C)(C)N(C)CC(=O)[O-] 74309704 572625843 /nfs/dbraw/zinc/62/58/43/572625843.db2.gz NDYZMPDJJPDFFY-UHFFFAOYSA-N -1 0 173.212 0.370 10 0 ACAERM CC=C=C(C)[C@@H](O)C(=O)[O-] 196850147 572625993 /nfs/dbraw/zinc/62/59/93/572625993.db2.gz SKOXDOYUGZSUPE-BAFYGKSASA-N -1 0 142.154 0.553 10 0 ACAERM CCOC(=O)[C@H](N)CCCC(=O)[O-] 115795753 572627441 /nfs/dbraw/zinc/62/74/41/572627441.db2.gz GIAPJCXSKMCTML-ZCFIWIBFSA-N -1 0 189.211 0.132 10 0 ACAERM C[C@H](CCNC(=O)C1CC1)C(=O)[O-] 87632670 572626303 /nfs/dbraw/zinc/62/63/03/572626303.db2.gz UVGNKSHIBHIIRK-ZCFIWIBFSA-N -1 0 185.223 0.623 10 0 ACAERM [O-]c1cc(O)cc2c(O)coc12 714114173 572627486 /nfs/dbraw/zinc/62/74/86/572627486.db2.gz KAVBQGKBUOJDGB-UHFFFAOYSA-N -1 0 166.132 0.673 10 0 ACAERM C[C@H](CCN1CCNC1=O)C(=O)[O-] 87634194 572626494 /nfs/dbraw/zinc/62/64/94/572626494.db2.gz GKNIWYPTBVLABT-ZCFIWIBFSA-N -1 0 186.211 0.122 10 0 ACAERM CNC(=O)NCC[C@H](C)C(=O)[O-] 87634535 572626615 /nfs/dbraw/zinc/62/66/15/572626615.db2.gz PKBBMXGHQASCGX-YFKPBYRVSA-N -1 0 174.200 0.026 10 0 ACAERM CC(C)C(=O)NCC[C@H](C)C(=O)[O-] 87632564 572626673 /nfs/dbraw/zinc/62/66/73/572626673.db2.gz QBTYVEUYHYTXQM-ZETCQYMHSA-N -1 0 187.239 0.869 10 0 ACAERM C[C@H](CCNC(=O)N(C)C)C(=O)[O-] 87633129 572626679 /nfs/dbraw/zinc/62/66/79/572626679.db2.gz DANSVTNAJLXVQN-ZCFIWIBFSA-N -1 0 188.227 0.368 10 0 ACAERM CCc1nnnn1CC[C@H](C)C(=O)[O-] 87634875 572626690 /nfs/dbraw/zinc/62/66/90/572626690.db2.gz PGUYHNVOCBPFCH-LURJTMIESA-N -1 0 198.226 0.346 10 0 ACAERM C/C=C/C(=O)NCC[C@@H](C)C(=O)[O-] 87633022 572626763 /nfs/dbraw/zinc/62/67/63/572626763.db2.gz WQBSJPYLYBTPRQ-KGGZQZJCSA-N -1 0 185.223 0.790 10 0 ACAERM C[C@@H](CCN1C(=O)C=CC1=O)C(=O)[O-] 87633344 572626908 /nfs/dbraw/zinc/62/69/08/572626908.db2.gz CMAAPNIPFOZUPF-LURJTMIESA-N -1 0 197.190 0.022 10 0 ACAERM Cc1nnnn1CC[C@H](C)C(=O)[O-] 87634867 572627150 /nfs/dbraw/zinc/62/71/50/572627150.db2.gz LNWNPAGOIVMKCL-YFKPBYRVSA-N -1 0 184.199 0.092 10 0 ACAERM C=CC(=O)NCC[C@H](C)C(=O)[O-] 87632724 572627161 /nfs/dbraw/zinc/62/71/61/572627161.db2.gz KMKXZNXDOLABGW-LURJTMIESA-N -1 0 171.196 0.399 10 0 ACAERM C/C=C/C(=O)NCC[C@H](C)C(=O)[O-] 87633025 572627181 /nfs/dbraw/zinc/62/71/81/572627181.db2.gz WQBSJPYLYBTPRQ-SDLBARTOSA-N -1 0 185.223 0.790 10 0 ACAERM C[C@H]1C[C@@H]1C(=O)NCC[C@@H](C)C(=O)[O-] 87632485 572627218 /nfs/dbraw/zinc/62/72/18/572627218.db2.gz FPUAFFQWHHBEHT-CSMHCCOUSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H]1C[C@H]1C(=O)NCC[C@@H](C)C(=O)[O-] 87632489 572627255 /nfs/dbraw/zinc/62/72/55/572627255.db2.gz FPUAFFQWHHBEHT-GJMOJQLCSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H](CCNc1ccncn1)C(=O)[O-] 87633455 572627299 /nfs/dbraw/zinc/62/72/99/572627299.db2.gz FKGGNQKWMUPDOL-ZETCQYMHSA-N -1 0 195.222 0.999 10 0 ACAERM CNC(=O)NCC[C@@H](C)C(=O)[O-] 87634536 572627321 /nfs/dbraw/zinc/62/73/21/572627321.db2.gz PKBBMXGHQASCGX-RXMQYKEDSA-N -1 0 174.200 0.026 10 0 ACAERM CCOC(=O)NCC[C@H](C)C(=O)[O-] 87633159 572627764 /nfs/dbraw/zinc/62/77/64/572627764.db2.gz PDASROOXIJSBIF-LURJTMIESA-N -1 0 189.211 0.843 10 0 ACAERM C[C@@H](CCN1C(=O)CCC1=O)C(=O)[O-] 87633352 572627788 /nfs/dbraw/zinc/62/77/88/572627788.db2.gz OJPODRHYDOHRNJ-LURJTMIESA-N -1 0 199.206 0.246 10 0 ACAERM C[C@@H](CCNC(=O)C1CC1)C(=O)[O-] 87632668 572627847 /nfs/dbraw/zinc/62/78/47/572627847.db2.gz UVGNKSHIBHIIRK-LURJTMIESA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H](CCNc1ccncn1)C(=O)[O-] 87633457 572627914 /nfs/dbraw/zinc/62/79/14/572627914.db2.gz FKGGNQKWMUPDOL-SSDOTTSWSA-N -1 0 195.222 0.999 10 0 ACAERM CCNC(=O)NCC[C@@H](C)C(=O)[O-] 87633153 572628354 /nfs/dbraw/zinc/62/83/54/572628354.db2.gz SJWAKRMNQKOLMK-ZCFIWIBFSA-N -1 0 188.227 0.416 10 0 ACAERM C[C@@H](CCN1CCOC1=O)C(=O)[O-] 87634195 572628346 /nfs/dbraw/zinc/62/83/46/572628346.db2.gz CAGJBTQEOJIHNX-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM C=CC(=O)NCC[C@@H](C)C(=O)[O-] 87632726 572628064 /nfs/dbraw/zinc/62/80/64/572628064.db2.gz KMKXZNXDOLABGW-ZCFIWIBFSA-N -1 0 171.196 0.399 10 0 ACAERM O=C([O-])Cc1ccc(CCO)s1 115652344 572628141 /nfs/dbraw/zinc/62/81/41/572628141.db2.gz FIINLNVECWKVTA-UHFFFAOYSA-N -1 0 186.232 0.910 10 0 ACAERM C[C@H](CCNC(=O)[C@H]1C[C@H]1C)C(=O)[O-] 87632483 572628227 /nfs/dbraw/zinc/62/82/27/572628227.db2.gz FPUAFFQWHHBEHT-PRJMDXOYSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H](CCNC(=O)[C@@H]1C[C@H]1C)C(=O)[O-] 87632487 572628233 /nfs/dbraw/zinc/62/82/33/572628233.db2.gz FPUAFFQWHHBEHT-BWZBUEFSSA-N -1 0 199.250 0.869 10 0 ACAERM CCNC(=O)NCC[C@H](C)C(=O)[O-] 87633155 572628241 /nfs/dbraw/zinc/62/82/41/572628241.db2.gz SJWAKRMNQKOLMK-LURJTMIESA-N -1 0 188.227 0.416 10 0 ACAERM C[C@@H](CCN1CCNC1=O)C(=O)[O-] 87634193 572628460 /nfs/dbraw/zinc/62/84/60/572628460.db2.gz GKNIWYPTBVLABT-LURJTMIESA-N -1 0 186.211 0.122 10 0 ACAERM C[C@H](CCN1C(=O)C=CC1=O)C(=O)[O-] 87633346 572628465 /nfs/dbraw/zinc/62/84/65/572628465.db2.gz CMAAPNIPFOZUPF-ZCFIWIBFSA-N -1 0 197.190 0.022 10 0 ACAERM CCc1nnnn1CC[C@@H](C)C(=O)[O-] 87634874 572628570 /nfs/dbraw/zinc/62/85/70/572628570.db2.gz PGUYHNVOCBPFCH-ZCFIWIBFSA-N -1 0 198.226 0.346 10 0 ACAERM CCC(=O)NCC[C@@H](C)C(=O)[O-] 87632574 572628649 /nfs/dbraw/zinc/62/86/49/572628649.db2.gz CKJBSUJOKJVBOD-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM C[C@@H](CCNC(=O)N(C)C)C(=O)[O-] 87633127 572628658 /nfs/dbraw/zinc/62/86/58/572628658.db2.gz DANSVTNAJLXVQN-LURJTMIESA-N -1 0 188.227 0.368 10 0 ACAERM COC[C@@H](CC(=O)[O-])SC(C)=O 238372091 572628724 /nfs/dbraw/zinc/62/87/24/572628724.db2.gz WIPZJYUKBQODJJ-ZCFIWIBFSA-N -1 0 192.236 0.756 10 0 ACAERM CO/C=C(\Cl)C(=O)[O-] 115666580 572628977 /nfs/dbraw/zinc/62/89/77/572628977.db2.gz VIFLZVISSMOXOP-IHWYPQMZSA-N -1 0 136.534 0.798 10 0 ACAERM CCOC(=O)[C@@H](N)CCCC(=O)[O-] 115795751 572629486 /nfs/dbraw/zinc/62/94/86/572629486.db2.gz GIAPJCXSKMCTML-LURJTMIESA-N -1 0 189.211 0.132 10 0 ACAERM Cc1[nH]cnc2cc(C(=O)[O-])nc1-2 74307728 572629939 /nfs/dbraw/zinc/62/99/39/572629939.db2.gz QDFNPGJYLUPVFP-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Cc1cc2nc(C(=O)[O-])cc-2[n-][nH+]1 74307724 572630455 /nfs/dbraw/zinc/63/04/55/572630455.db2.gz TZDXEWAAYSCWEW-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM CC/C=C\C(=O)[N-]S(C)(=O)=O 307850783 572630790 /nfs/dbraw/zinc/63/07/90/572630790.db2.gz BDMYBYMWYFZYGV-PLNGDYQASA-N -1 0 177.225 0.028 10 0 ACAERM Cc1nc2ccncn2c1C(=O)[O-] 74307635 572631284 /nfs/dbraw/zinc/63/12/84/572631284.db2.gz ZPMXPVUSUXFUEC-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1[nH]nc2ccnc(C(=O)[O-])c12 74307720 572631390 /nfs/dbraw/zinc/63/13/90/572631390.db2.gz AUFAFVFWENNVFV-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Cc1nc2cc(C(=O)[O-])nc-2c[nH]1 74307730 572632006 /nfs/dbraw/zinc/63/20/06/572632006.db2.gz ZVDMLVQHDHCFBT-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM C[C@H](CN1CCOC1=O)C(=O)[O-] 48037058 572632586 /nfs/dbraw/zinc/63/25/86/572632586.db2.gz GGFBKABHTQDJLT-RXMQYKEDSA-N -1 0 173.168 0.159 10 0 ACAERM COCC[C@@H](CC(=O)[O-])OC 238369613 572633014 /nfs/dbraw/zinc/63/30/14/572633014.db2.gz KPVKVWNEJOZAHI-LURJTMIESA-N -1 0 162.185 0.513 10 0 ACAERM C[C@H](CN1CCCCC1=O)C(=O)[O-] 48037065 572633146 /nfs/dbraw/zinc/63/31/46/572633146.db2.gz IUDVHLIBDMBSKX-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM CCCc1nnnn1[C@@H](C)C(=O)[O-] 85053931 572637078 /nfs/dbraw/zinc/63/70/78/572637078.db2.gz MBZIKZOBDRFADM-YFKPBYRVSA-N -1 0 184.199 0.271 10 0 ACAERM C[C@H](CN1C(=O)CCCC1=O)C(=O)[O-] 48037090 572633585 /nfs/dbraw/zinc/63/35/85/572633585.db2.gz FEPVEMNYRWEPAS-ZCFIWIBFSA-N -1 0 199.206 0.246 10 0 ACAERM C[C@H](CN1CCCC1=O)C(=O)[O-] 48037036 572633632 /nfs/dbraw/zinc/63/36/32/572633632.db2.gz IWUGPTAYQCLEPP-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM CC[C@H](C)c1nnnn1[C@H](C)C(=O)[O-] 85053840 572633790 /nfs/dbraw/zinc/63/37/90/572633790.db2.gz LEYKANBUBHZRJB-NTSWFWBYSA-N -1 0 198.226 0.832 10 0 ACAERM CCCCc1nnnn1[C@H](C)C(=O)[O-] 85053918 572634016 /nfs/dbraw/zinc/63/40/16/572634016.db2.gz FDTCSOAZUNJGKB-ZCFIWIBFSA-N -1 0 198.226 0.661 10 0 ACAERM COCC[C@@H](C)C(=O)C(=O)[O-] 238367600 572634364 /nfs/dbraw/zinc/63/43/64/572634364.db2.gz BENJIBCXNMZMML-RXMQYKEDSA-N -1 0 160.169 0.313 10 0 ACAERM CCC(C)(C)c1nnnn1CC(=O)[O-] 85053803 572634372 /nfs/dbraw/zinc/63/43/72/572634372.db2.gz IILRPZJURLOLJW-UHFFFAOYSA-N -1 0 198.226 0.445 10 0 ACAERM CC(C)c1nnnn1[C@H](C)CC(=O)[O-] 85054149 572634408 /nfs/dbraw/zinc/63/44/08/572634408.db2.gz QSLIRBKGBUTICR-ZCFIWIBFSA-N -1 0 198.226 0.832 10 0 ACAERM Cn1cnc(C([O-])=C2CCCC2=O)c1 236108662 572634457 /nfs/dbraw/zinc/63/44/57/572634457.db2.gz FSRHQRMVADJHLO-SSDOTTSWSA-N -1 0 192.218 0.972 10 0 ACAERM CCCCc1nnnn1[C@@H](C)C(=O)[O-] 85053917 572634526 /nfs/dbraw/zinc/63/45/26/572634526.db2.gz FDTCSOAZUNJGKB-LURJTMIESA-N -1 0 198.226 0.661 10 0 ACAERM CC[C@@H](C)c1nnnn1[C@@H](C)C(=O)[O-] 85053837 572634951 /nfs/dbraw/zinc/63/49/51/572634951.db2.gz LEYKANBUBHZRJB-RITPCOANSA-N -1 0 198.226 0.832 10 0 ACAERM C[C@@H]1CCC[C@@]1(O)S(=O)(=O)[O-] 235275115 572635261 /nfs/dbraw/zinc/63/52/61/572635261.db2.gz NABPFQXQJAHBOG-PHDIDXHHSA-N -1 0 180.225 0.383 10 0 ACAERM O=C([O-])CCn1nnnc1CC1CC1 85054068 572635115 /nfs/dbraw/zinc/63/51/15/572635115.db2.gz LRGZWHRKZAZTBC-UHFFFAOYSA-N -1 0 196.210 0.100 10 0 ACAERM O=C1NCc2cccc(C(=O)[O-])c2O1 214706053 572635165 /nfs/dbraw/zinc/63/51/65/572635165.db2.gz RPVMULBQSXBSFI-UHFFFAOYSA-N -1 0 193.158 0.987 10 0 ACAERM C[C@H](CC(=O)[O-])n1nnnc1C1CC1 85054173 572636133 /nfs/dbraw/zinc/63/61/33/572636133.db2.gz DABZQCHZUIMJCE-RXMQYKEDSA-N -1 0 196.210 0.586 10 0 ACAERM CC[C@@H](C)c1nnnn1CCC(=O)[O-] 85054048 572635494 /nfs/dbraw/zinc/63/54/94/572635494.db2.gz JXJWJMIYJDFNMM-ZCFIWIBFSA-N -1 0 198.226 0.661 10 0 ACAERM O=C1NCc2c(cccc2C(=O)[O-])O1 214706197 572635518 /nfs/dbraw/zinc/63/55/18/572635518.db2.gz JNJRTOCQWMKEAQ-UHFFFAOYSA-N -1 0 193.158 0.987 10 0 ACAERM CC[C@H](C)c1nnnn1CCC(=O)[O-] 85054049 572635544 /nfs/dbraw/zinc/63/55/44/572635544.db2.gz JXJWJMIYJDFNMM-LURJTMIESA-N -1 0 198.226 0.661 10 0 ACAERM CC(C)[C@@H](C)c1nnnn1CC(=O)[O-] 85053795 572635551 /nfs/dbraw/zinc/63/55/51/572635551.db2.gz UHVGYQZUFPYQIC-ZCFIWIBFSA-N -1 0 198.226 0.517 10 0 ACAERM C[C@H](Cn1nnnc1C1CC1)C(=O)[O-] 85054273 572635618 /nfs/dbraw/zinc/63/56/18/572635618.db2.gz BWOBEXZTSZUZMQ-RXMQYKEDSA-N -1 0 196.210 0.271 10 0 ACAERM O=C1NCc2ccc(C(=O)[O-])cc2O1 214705916 572635629 /nfs/dbraw/zinc/63/56/29/572635629.db2.gz ICOICVCKXLEZHC-UHFFFAOYSA-N -1 0 193.158 0.987 10 0 ACAERM C[C@H]1C[C@@H]1c1nnnn1CCC(=O)[O-] 85054080 572635589 /nfs/dbraw/zinc/63/55/89/572635589.db2.gz QOZGQTDAUUGYFL-WDSKDSINSA-N -1 0 196.210 0.271 10 0 ACAERM CC[C@H](C)c1nnnn1[C@@H](C)C(=O)[O-] 85053838 572635724 /nfs/dbraw/zinc/63/57/24/572635724.db2.gz LEYKANBUBHZRJB-WDSKDSINSA-N -1 0 198.226 0.832 10 0 ACAERM C[C@@H](C(=O)[O-])n1nnnc1CC1CC1 85053891 572635758 /nfs/dbraw/zinc/63/57/58/572635758.db2.gz XWCNBUYARTYCDZ-YFKPBYRVSA-N -1 0 196.210 0.271 10 0 ACAERM C[C@@H](Cn1nnnc1C1CC1)C(=O)[O-] 85054272 572635793 /nfs/dbraw/zinc/63/57/93/572635793.db2.gz BWOBEXZTSZUZMQ-YFKPBYRVSA-N -1 0 196.210 0.271 10 0 ACAERM CCCc1nnnn1C[C@H](C)C(=O)[O-] 85054271 572637032 /nfs/dbraw/zinc/63/70/32/572637032.db2.gz QPNARVISWAUJLQ-LURJTMIESA-N -1 0 198.226 0.346 10 0 ACAERM CC(C)c1nnnn1C[C@@H](C)C(=O)[O-] 85054248 572635863 /nfs/dbraw/zinc/63/58/63/572635863.db2.gz NBGXSUKUFSBURP-ZCFIWIBFSA-N -1 0 198.226 0.517 10 0 ACAERM Nc1cc2c(cc1C(=O)[O-])OCC2=O 714115914 572635948 /nfs/dbraw/zinc/63/59/48/572635948.db2.gz BGOHIBMGDOQQGI-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM O=C([O-])CCn1nnnc1C(F)F 85054088 572635965 /nfs/dbraw/zinc/63/59/65/572635965.db2.gz ZDGHYUNPOUCUIA-UHFFFAOYSA-N -1 0 192.125 0.085 10 0 ACAERM C[C@H](C(=O)[O-])n1nnnc1CC1CC1 85053892 572636004 /nfs/dbraw/zinc/63/60/04/572636004.db2.gz XWCNBUYARTYCDZ-RXMQYKEDSA-N -1 0 196.210 0.271 10 0 ACAERM CC[C@H](O)[C@@H](C(=O)[O-])[C@H]1CCCO1 308081137 572636007 /nfs/dbraw/zinc/63/60/07/572636007.db2.gz QLBDJHSKWFXEHK-XLPZGREQSA-N -1 0 188.223 0.637 10 0 ACAERM CC[C@@H](C)c1nnnn1[C@H](C)C(=O)[O-] 85053839 572636011 /nfs/dbraw/zinc/63/60/11/572636011.db2.gz LEYKANBUBHZRJB-PHDIDXHHSA-N -1 0 198.226 0.832 10 0 ACAERM CCCc1nnnn1[C@H](C)CC(=O)[O-] 85054171 572636044 /nfs/dbraw/zinc/63/60/44/572636044.db2.gz FVEREUXVSXSNHQ-ZCFIWIBFSA-N -1 0 198.226 0.661 10 0 ACAERM CC(C)c1nnnn1C[C@H](C)C(=O)[O-] 85054249 572636162 /nfs/dbraw/zinc/63/61/62/572636162.db2.gz NBGXSUKUFSBURP-LURJTMIESA-N -1 0 198.226 0.517 10 0 ACAERM CCC[C@H](C)c1nnnn1CC(=O)[O-] 85053808 572636227 /nfs/dbraw/zinc/63/62/27/572636227.db2.gz RGBGXZZXTJKSBJ-LURJTMIESA-N -1 0 198.226 0.661 10 0 ACAERM CCc1nnnn1[C@@H](C)CC(=O)[O-] 85054130 572636302 /nfs/dbraw/zinc/63/63/02/572636302.db2.gz QSZVEUHDEDFQHE-YFKPBYRVSA-N -1 0 184.199 0.271 10 0 ACAERM CC(C)[C@H](C)c1nnnn1CC(=O)[O-] 85053796 572636325 /nfs/dbraw/zinc/63/63/25/572636325.db2.gz UHVGYQZUFPYQIC-LURJTMIESA-N -1 0 198.226 0.517 10 0 ACAERM C[C@@H]1C[C@@H]1c1nnnn1CCC(=O)[O-] 85054079 572636461 /nfs/dbraw/zinc/63/64/61/572636461.db2.gz QOZGQTDAUUGYFL-RITPCOANSA-N -1 0 196.210 0.271 10 0 ACAERM CCCc1nnnn1[C@@H](C)CC(=O)[O-] 85054170 572636704 /nfs/dbraw/zinc/63/67/04/572636704.db2.gz FVEREUXVSXSNHQ-LURJTMIESA-N -1 0 198.226 0.661 10 0 ACAERM Cn1cnc(C([O-])=C2CCCC2=O)c1 236109104 572636710 /nfs/dbraw/zinc/63/67/10/572636710.db2.gz FSRHQRMVADJHLO-ZETCQYMHSA-N -1 0 192.218 0.972 10 0 ACAERM C[C@@H](C(=O)C(=O)[O-])C(=O)C(F)(F)F 308081455 572636713 /nfs/dbraw/zinc/63/67/13/572636713.db2.gz KTDXIIYPRADXBW-REOHCLBHSA-N -1 0 198.096 0.408 10 0 ACAERM C[C@@H](CC(=O)[O-])n1nnnc1C1CC1 85054172 572636885 /nfs/dbraw/zinc/63/68/85/572636885.db2.gz DABZQCHZUIMJCE-YFKPBYRVSA-N -1 0 196.210 0.586 10 0 ACAERM CCCc1nnnn1C(C)(C)C(=O)[O-] 85054026 572636913 /nfs/dbraw/zinc/63/69/13/572636913.db2.gz VMTJPXDZMLNUQT-UHFFFAOYSA-N -1 0 198.226 0.445 10 0 ACAERM C[C@H](C(=O)C(=O)[O-])C(=O)C(F)(F)F 308081456 572637005 /nfs/dbraw/zinc/63/70/05/572637005.db2.gz KTDXIIYPRADXBW-UWTATZPHSA-N -1 0 198.096 0.408 10 0 ACAERM CC(C)Cc1nnnn1[C@@H](C)C(=O)[O-] 85053921 572637159 /nfs/dbraw/zinc/63/71/59/572637159.db2.gz LAGKGHZDJKLSOA-LURJTMIESA-N -1 0 198.226 0.517 10 0 ACAERM CC(C)CCc1nnnn1CC(=O)[O-] 85053771 572637237 /nfs/dbraw/zinc/63/72/37/572637237.db2.gz VYKWACLCLINHOH-UHFFFAOYSA-N -1 0 198.226 0.346 10 0 ACAERM CCC[C@@H](C)c1nnnn1CC(=O)[O-] 85053807 572637302 /nfs/dbraw/zinc/63/73/02/572637302.db2.gz RGBGXZZXTJKSBJ-ZCFIWIBFSA-N -1 0 198.226 0.661 10 0 ACAERM CO[C@@](CO)(C(=O)[O-])C(F)(F)F 238376070 572637312 /nfs/dbraw/zinc/63/73/12/572637312.db2.gz FPEHXHCWSPTNOV-BYPYZUCNSA-N -1 0 188.101 0.011 10 0 ACAERM CCCc1nnnn1[C@H](C)C(=O)[O-] 85053932 572637370 /nfs/dbraw/zinc/63/73/70/572637370.db2.gz MBZIKZOBDRFADM-RXMQYKEDSA-N -1 0 184.199 0.271 10 0 ACAERM CCCc1nnnn1C[C@@H](C)C(=O)[O-] 85054270 572637521 /nfs/dbraw/zinc/63/75/21/572637521.db2.gz QPNARVISWAUJLQ-ZCFIWIBFSA-N -1 0 198.226 0.346 10 0 ACAERM COC(=O)[C@H](CCC(=O)[O-])OC 238376371 572637523 /nfs/dbraw/zinc/63/75/23/572637523.db2.gz XESOBXNNKJUYJD-YFKPBYRVSA-N -1 0 176.168 0.039 10 0 ACAERM CC(C)Cc1nnnn1[C@H](C)C(=O)[O-] 85053922 572637545 /nfs/dbraw/zinc/63/75/45/572637545.db2.gz LAGKGHZDJKLSOA-ZCFIWIBFSA-N -1 0 198.226 0.517 10 0 ACAERM C[C@H]1C[C@H]1c1nnnn1CCC(=O)[O-] 85054082 572637563 /nfs/dbraw/zinc/63/75/63/572637563.db2.gz QOZGQTDAUUGYFL-NTSWFWBYSA-N -1 0 196.210 0.271 10 0 ACAERM CCCCCc1nnnn1CC(=O)[O-] 85053768 572637621 /nfs/dbraw/zinc/63/76/21/572637621.db2.gz VPSKCKDNGVOXRZ-UHFFFAOYSA-N -1 0 198.226 0.490 10 0 ACAERM C[C@@H]1C[C@H]1c1nnnn1CCC(=O)[O-] 85054081 572637626 /nfs/dbraw/zinc/63/76/26/572637626.db2.gz QOZGQTDAUUGYFL-PHDIDXHHSA-N -1 0 196.210 0.271 10 0 ACAERM CCc1cn(CC(=O)[O-])c(=O)s1 54159061 572638122 /nfs/dbraw/zinc/63/81/22/572638122.db2.gz RKCSKYSAFBHKPR-UHFFFAOYSA-N -1 0 187.220 0.557 10 0 ACAERM Nc1ccc2c(c1C(=O)[O-])C(=O)CO2 714116280 572638614 /nfs/dbraw/zinc/63/86/14/572638614.db2.gz WCKBQAFDDCVGQB-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM O=C([O-])[C@@]1(CCCO)CCCOC1 222314057 572638663 /nfs/dbraw/zinc/63/86/63/572638663.db2.gz VCMWGCDLTYGVNF-VIFPVBQESA-N -1 0 188.223 0.640 10 0 ACAERM CO[C@@](C(=O)[O-])(C(C)C)[C@H](C)O 238374244 572641589 /nfs/dbraw/zinc/64/15/89/572641589.db2.gz CTWXHDFUDGAIHR-XPUUQOCRSA-N -1 0 176.212 0.493 10 0 ACAERM CO[C@@](C(=O)[O-])(C(C)C)[C@@H](C)O 238374227 572642298 /nfs/dbraw/zinc/64/22/98/572642298.db2.gz CTWXHDFUDGAIHR-SVRRBLITSA-N -1 0 176.212 0.493 10 0 ACAERM NC(=O)c1cccc2occ([O-])c12 714116593 572642756 /nfs/dbraw/zinc/64/27/56/572642756.db2.gz AYLXSQSZQSUFPS-UHFFFAOYSA-N -1 0 177.159 0.361 10 0 ACAERM O=C([O-])/C=C\COCC(F)F 307852849 572643102 /nfs/dbraw/zinc/64/31/02/572643102.db2.gz BMMFBEZNHNURJK-UPHRSURJSA-N -1 0 166.123 0.909 10 0 ACAERM O=C([O-])/C=C1/COc2ncccc21 714521621 572643146 /nfs/dbraw/zinc/64/31/46/572643146.db2.gz JMEYRZFISBKPMT-XQRVVYSFSA-N -1 0 177.159 0.942 10 0 ACAERM Nc1cc(C(=O)[O-])cc2c1OCC2=O 714117250 572644697 /nfs/dbraw/zinc/64/46/97/572644697.db2.gz RUHIYUQQZGMEJQ-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM CN(C(=O)/C=C\C(=O)[O-])C1CCC1 308082465 572644937 /nfs/dbraw/zinc/64/49/37/572644937.db2.gz OLFZAEPMTTVJGM-WAYWQWQTSA-N -1 0 183.207 0.638 10 0 ACAERM CC(C)(CC(=O)[O-])[NH2+]CCC(=O)[O-] 308085377 572645579 /nfs/dbraw/zinc/64/55/79/572645579.db2.gz YMWVVPXCLYLEMZ-UHFFFAOYSA-N -1 0 189.211 0.304 10 0 ACAERM O=C([O-])c1ccc2c(c1O)C(=O)CO2 714117257 572645926 /nfs/dbraw/zinc/64/59/26/572645926.db2.gz RVVORIVRLJEULA-UHFFFAOYSA-N -1 0 194.142 0.666 10 0 ACAERM Nc1cc2c(cc1O)OCC2=O 714117157 572646148 /nfs/dbraw/zinc/64/61/48/572646148.db2.gz PNUCCDGFJPHTRD-UHFFFAOYSA-N -1 0 165.148 0.550 10 0 ACAERM COc1c(CCC(=O)[O-])occc1=O 238378779 572646950 /nfs/dbraw/zinc/64/69/50/572646950.db2.gz XJINKZVPNNBTRV-UHFFFAOYSA-N -1 0 198.174 0.666 10 0 ACAERM CCCCOCC(=O)[N-]OC 307852113 572648746 /nfs/dbraw/zinc/64/87/46/572648746.db2.gz AQNCMJMGFVKNQQ-UHFFFAOYSA-N -1 0 161.201 0.481 10 0 ACAERM O=C([O-])/C=C\c1nccn1O 307852000 572650134 /nfs/dbraw/zinc/65/01/34/572650134.db2.gz AZDIUOJFRPVYNA-UPHRSURJSA-N -1 0 154.125 0.218 10 0 ACAERM C/C=C\CCNC(=O)CCC(=O)[O-] 308086068 572650255 /nfs/dbraw/zinc/65/02/55/572650255.db2.gz HTZHEOJFMBHZJX-IHWYPQMZSA-N -1 0 185.223 0.934 10 0 ACAERM CC[C@@H](C)n1nnc(C(=O)[O-])c1N 713445885 572650259 /nfs/dbraw/zinc/65/02/59/572650259.db2.gz KYKJJDCWOUOZDP-SCSAIBSYSA-N -1 0 184.199 0.530 10 0 ACAERM Cc1nc(C)c([C@@H](O)C(=O)[O-])[nH]1 74330590 572650314 /nfs/dbraw/zinc/65/03/14/572650314.db2.gz CWNQXHUMROIXRJ-ZCFIWIBFSA-N -1 0 170.168 0.145 10 0 ACAERM O=C([O-])CCCn1cc[nH]c1=O 74330536 572650344 /nfs/dbraw/zinc/65/03/44/572650344.db2.gz HQGSMZMHGZCZCQ-UHFFFAOYSA-N -1 0 170.168 0.041 10 0 ACAERM CC[C@H](C(=O)[O-])c1cc(=O)[nH][nH]1 74330630 572650707 /nfs/dbraw/zinc/65/07/07/572650707.db2.gz KMZIFGJJEHCJPG-BYPYZUCNSA-N -1 0 170.168 0.694 10 0 ACAERM O=C([O-])c1noc2c1OCCN2 74330698 572650791 /nfs/dbraw/zinc/65/07/91/572650791.db2.gz IFACRXQMSBFRAN-UHFFFAOYSA-N -1 0 170.124 0.177 10 0 ACAERM Cc1c[nH]c(=O)n1[C@@H](C)C(=O)[O-] 74330529 572650871 /nfs/dbraw/zinc/65/08/71/572650871.db2.gz ZRLSOZMRMJCOAE-YFKPBYRVSA-N -1 0 170.168 0.130 10 0 ACAERM Cc1n[nH]c(C)c1[C@H](O)C(=O)[O-] 74330550 572651146 /nfs/dbraw/zinc/65/11/46/572651146.db2.gz YQWNLJKRCQRTBO-LURJTMIESA-N -1 0 170.168 0.145 10 0 ACAERM C[C@@H](c1ncc[nH]1)N(O)C(N)=O 74330354 572651351 /nfs/dbraw/zinc/65/13/51/572651351.db2.gz AZFGPPIGLFJPHO-BYPYZUCNSA-N -1 0 170.172 0.241 10 0 ACAERM Cc1nc(C)c([C@H](O)C(=O)[O-])[nH]1 74330586 572651667 /nfs/dbraw/zinc/65/16/67/572651667.db2.gz CWNQXHUMROIXRJ-LURJTMIESA-N -1 0 170.168 0.145 10 0 ACAERM Cc1[nH]nc([C@H](O)C(=O)[O-])c1C 74330577 572652018 /nfs/dbraw/zinc/65/20/18/572652018.db2.gz HBOPBGFOVDVIFU-LURJTMIESA-N -1 0 170.168 0.145 10 0 ACAERM CC[C@H](C)n1nnc(C(=O)[O-])c1N 713445884 572652051 /nfs/dbraw/zinc/65/20/51/572652051.db2.gz KYKJJDCWOUOZDP-BYPYZUCNSA-N -1 0 184.199 0.530 10 0 ACAERM C[C@H](c1ncc[nH]1)N(O)C(N)=O 74330360 572652639 /nfs/dbraw/zinc/65/26/39/572652639.db2.gz AZFGPPIGLFJPHO-SCSAIBSYSA-N -1 0 170.172 0.241 10 0 ACAERM O=C([O-])CCCc1cc(=O)[nH][nH]1 74330618 572652736 /nfs/dbraw/zinc/65/27/36/572652736.db2.gz QOSWQEOPPJUCNW-UHFFFAOYSA-N -1 0 170.168 0.523 10 0 ACAERM Cn1c(=O)[nH]c(=S)n(C)c1=S 196908108 572652938 /nfs/dbraw/zinc/65/29/38/572652938.db2.gz NAFPAYCQDYYFIG-UHFFFAOYSA-N -1 0 189.265 0.511 10 0 ACAERM Nc1cnc(CCCC(=O)[O-])o1 74330402 572653030 /nfs/dbraw/zinc/65/30/30/572653030.db2.gz QKARHUUPQHTUFF-UHFFFAOYSA-N -1 0 170.168 0.664 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cc(=O)[nH][nH]1 74330635 572653255 /nfs/dbraw/zinc/65/32/55/572653255.db2.gz KMZIFGJJEHCJPG-SCSAIBSYSA-N -1 0 170.168 0.694 10 0 ACAERM O=C([O-])c1nc2c([nH]1)CSC2 74330297 572653684 /nfs/dbraw/zinc/65/36/84/572653684.db2.gz KOGDBLAXSINONU-UHFFFAOYSA-N -1 0 170.193 0.855 10 0 ACAERM CCC[C@@]([NH3+])(CCC(=O)[O-])C(=O)[O-] 116071761 572653812 /nfs/dbraw/zinc/65/38/12/572653812.db2.gz UNRZJUMYNBYIOF-MRVPVSSYSA-N -1 0 189.211 0.433 10 0 ACAERM C[C@@H]1CSC[C@H](C)[C@@]1(O)C(=O)[O-] 251904738 572654121 /nfs/dbraw/zinc/65/41/21/572654121.db2.gz WSDVCDQPYXCKFC-UQWHLADISA-N -1 0 190.264 0.821 10 0 ACAERM CC(C)[C@H](C(=O)[O-])n1ccnn1 74332241 572654397 /nfs/dbraw/zinc/65/43/97/572654397.db2.gz YGSJQNCXFSMIGH-ZCFIWIBFSA-N -1 0 169.184 0.560 10 0 ACAERM Cc1[nH]cc([C@H](O)C(=O)[O-])c1C 74332509 572654602 /nfs/dbraw/zinc/65/46/02/572654602.db2.gz IPFOMKZIIAGXHP-ZETCQYMHSA-N -1 0 169.180 0.750 10 0 ACAERM COc1ccc(CC(=O)[O-])c(OC)n1 238382344 572654655 /nfs/dbraw/zinc/65/46/55/572654655.db2.gz KRTZZWYLVPAIGC-UHFFFAOYSA-N -1 0 197.190 0.726 10 0 ACAERM C[C@@H]1CC[C@](O)(S(=O)(=O)[O-])C1 235285750 572655350 /nfs/dbraw/zinc/65/53/50/572655350.db2.gz KFWWDKVEQQMOEJ-RITPCOANSA-N -1 0 180.225 0.383 10 0 ACAERM COc1ccc(CC(=O)[O-])c(CO)c1 238382148 572655521 /nfs/dbraw/zinc/65/55/21/572655521.db2.gz RSYIARLETSBUPG-UHFFFAOYSA-N -1 0 196.202 0.815 10 0 ACAERM O=C([O-])C1(c2cnco2)COC1 74332584 572655537 /nfs/dbraw/zinc/65/55/37/572655537.db2.gz HTJFPXFPDBFTNC-UHFFFAOYSA-N -1 0 169.136 0.027 10 0 ACAERM COC(=O)C1=CCC[C@@H]1CC(=O)[O-] 238380182 572655799 /nfs/dbraw/zinc/65/57/99/572655799.db2.gz KMDWFIFNLKIPSM-ZCFIWIBFSA-N -1 0 184.191 0.971 10 0 ACAERM C[C@@H]1CC[C@@](O)(S(=O)(=O)[O-])C1 235284429 572655800 /nfs/dbraw/zinc/65/58/00/572655800.db2.gz KFWWDKVEQQMOEJ-PHDIDXHHSA-N -1 0 180.225 0.383 10 0 ACAERM O=C([O-])C1(c2ccno2)COC1 74332638 572655936 /nfs/dbraw/zinc/65/59/36/572655936.db2.gz TXSZRIXYVFPPJQ-UHFFFAOYSA-N -1 0 169.136 0.027 10 0 ACAERM O=c1nc(COCC(F)(F)F)[n-]o1 236129935 572655971 /nfs/dbraw/zinc/65/59/71/572655971.db2.gz PHCPJKHIAWHENV-UHFFFAOYSA-N -1 0 198.100 0.442 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])cn1C 74332517 572656079 /nfs/dbraw/zinc/65/60/79/572656079.db2.gz OWLWJTAKNZOUKN-ZETCQYMHSA-N -1 0 169.180 0.452 10 0 ACAERM Nc1ccc(C(=O)[O-])c2c(O)coc12 714119146 572656203 /nfs/dbraw/zinc/65/62/03/572656203.db2.gz WSYFDGJHIWVGLO-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM O=C([O-])C1(c2ccon2)COC1 74332557 572656309 /nfs/dbraw/zinc/65/63/09/572656309.db2.gz YDKNNGHVVNAIBW-UHFFFAOYSA-N -1 0 169.136 0.027 10 0 ACAERM CC(=O)c1noc(C)c1C(=O)[O-] 74332586 572656534 /nfs/dbraw/zinc/65/65/34/572656534.db2.gz YWUFBAOLFRBCEF-UHFFFAOYSA-N -1 0 169.136 0.884 10 0 ACAERM O=C([O-])CCC(=O)c1cnco1 74332610 572656655 /nfs/dbraw/zinc/65/66/55/572656655.db2.gz IJCCKLSXOQHBCF-UHFFFAOYSA-N -1 0 169.136 0.722 10 0 ACAERM O=c1[n-]c(COCC(F)(F)F)n[nH]1 236129198 572656837 /nfs/dbraw/zinc/65/68/37/572656837.db2.gz ULFKOSHIIUFTJX-UHFFFAOYSA-N -1 0 197.116 0.177 10 0 ACAERM Cc1nnn(C(C)C)c1C(=O)[O-] 74332374 572657107 /nfs/dbraw/zinc/65/71/07/572657107.db2.gz MDXPOQKPGTXIHI-UHFFFAOYSA-N -1 0 169.184 0.866 10 0 ACAERM O=C([O-])CCC(=O)c1ncco1 74332595 572657039 /nfs/dbraw/zinc/65/70/39/572657039.db2.gz QMODFBRMFGPTCE-UHFFFAOYSA-N -1 0 169.136 0.722 10 0 ACAERM CCCc1cnnn1CC(=O)[O-] 74332246 572657136 /nfs/dbraw/zinc/65/71/36/572657136.db2.gz QDYHILSSQGIWCY-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM O=C([O-])CCC(=O)c1cnoc1 74332599 572657403 /nfs/dbraw/zinc/65/74/03/572657403.db2.gz FTLPAPQWEQHCQS-UHFFFAOYSA-N -1 0 169.136 0.722 10 0 ACAERM Cc1ccn(C)c1[C@@H](O)C(=O)[O-] 74332506 572657472 /nfs/dbraw/zinc/65/74/72/572657472.db2.gz IEVLEIHFQAHPRG-SSDOTTSWSA-N -1 0 169.180 0.452 10 0 ACAERM Cc1cc([C@@H](O)C(=O)[O-])cn1C 74332521 572657735 /nfs/dbraw/zinc/65/77/35/572657735.db2.gz OWLWJTAKNZOUKN-SSDOTTSWSA-N -1 0 169.180 0.452 10 0 ACAERM Cc1ccc([C@@](C)(O)C(=O)[O-])[nH]1 74332499 572657892 /nfs/dbraw/zinc/65/78/92/572657892.db2.gz PXBYKUZPHPUHNJ-MRVPVSSYSA-N -1 0 169.180 0.615 10 0 ACAERM O=C([O-])[C@H]1Cc2csnc2C1 74332009 572657906 /nfs/dbraw/zinc/65/79/06/572657906.db2.gz HYVAJWDEYYVAGZ-BYPYZUCNSA-N -1 0 169.205 0.943 10 0 ACAERM CCn1cc(C(=O)[O-])[nH+]c1N 116094951 572658041 /nfs/dbraw/zinc/65/80/41/572658041.db2.gz CKTCUIVSRAHHPQ-UHFFFAOYSA-N -1 0 155.157 0.183 10 0 ACAERM O=C([O-])[C@@H]1Cc2csnc2C1 74332006 572658169 /nfs/dbraw/zinc/65/81/69/572658169.db2.gz HYVAJWDEYYVAGZ-SCSAIBSYSA-N -1 0 169.205 0.943 10 0 ACAERM O=C([O-])CCC(=O)c1ccon1 74332604 572658302 /nfs/dbraw/zinc/65/83/02/572658302.db2.gz SBSQXCYOOZVWAE-UHFFFAOYSA-N -1 0 169.136 0.722 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])n1ccnn1 74332238 572658413 /nfs/dbraw/zinc/65/84/13/572658413.db2.gz YGSJQNCXFSMIGH-LURJTMIESA-N -1 0 169.184 0.560 10 0 ACAERM Cc1[nH]cc([C@@H](O)C(=O)[O-])c1C 74332513 572658419 /nfs/dbraw/zinc/65/84/19/572658419.db2.gz IPFOMKZIIAGXHP-SSDOTTSWSA-N -1 0 169.180 0.750 10 0 ACAERM Cc1c(C=O)cn(O)c1C(=O)[O-] 74332563 572658476 /nfs/dbraw/zinc/65/84/76/572658476.db2.gz CZECHCJWQHPTDL-UHFFFAOYSA-N -1 0 169.136 0.545 10 0 ACAERM Cc1ccn(C)c1[C@H](O)C(=O)[O-] 74332503 572658612 /nfs/dbraw/zinc/65/86/12/572658612.db2.gz IEVLEIHFQAHPRG-ZETCQYMHSA-N -1 0 169.180 0.452 10 0 ACAERM Cc1cn(C[C@@H](C)C(=O)[O-])cn1 74334039 572658617 /nfs/dbraw/zinc/65/86/17/572658617.db2.gz KVWCNIHRXMGOQF-ZCFIWIBFSA-N -1 0 168.196 0.912 10 0 ACAERM CCc1onc(C=O)c1C(=O)[O-] 74332591 572658625 /nfs/dbraw/zinc/65/86/25/572658625.db2.gz JOGDPBBIPFYKID-UHFFFAOYSA-N -1 0 169.136 0.748 10 0 ACAERM CSCC(=O)[N-]OCC(F)F 307858723 572658837 /nfs/dbraw/zinc/65/88/37/572658837.db2.gz DXMNZEUBYUVXFO-UHFFFAOYSA-N -1 0 185.195 0.662 10 0 ACAERM COC(=O)CC/C(C)=C\C(=O)[O-] 307857967 572658849 /nfs/dbraw/zinc/65/88/49/572658849.db2.gz AAVJKQXVUBUEJC-WAYWQWQTSA-N -1 0 172.180 0.971 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2[nH]ccc21 74336929 572660375 /nfs/dbraw/zinc/66/03/75/572660375.db2.gz NYCAQGQANLWIDV-MRVPVSSYSA-N -1 0 167.164 0.233 10 0 ACAERM CCc1cc(N)nc(C(=O)[O-])n1 74336813 572659951 /nfs/dbraw/zinc/65/99/51/572659951.db2.gz BCZNQFTVKJZVSD-UHFFFAOYSA-N -1 0 167.168 0.319 10 0 ACAERM O=C([O-])[C@H](c1cn[nH]n1)C1CC1 74336823 572660066 /nfs/dbraw/zinc/66/00/66/572660066.db2.gz CMWXFVRXXQHNGA-LURJTMIESA-N -1 0 167.168 0.383 10 0 ACAERM CN1Cc2ncoc2[C@@H]1C(=O)[O-] 74334789 572660334 /nfs/dbraw/zinc/66/03/34/572660334.db2.gz UWYYWVHBTLUZTM-RXMQYKEDSA-N -1 0 168.152 0.246 10 0 ACAERM CN1Cc2cnoc2[C@H]1C(=O)[O-] 74334809 572660358 /nfs/dbraw/zinc/66/03/58/572660358.db2.gz MBHFBCPMMSSSCW-YFKPBYRVSA-N -1 0 168.152 0.246 10 0 ACAERM O=C([O-])[C@@H](c1cn[nH]n1)C1CC1 74336817 572660672 /nfs/dbraw/zinc/66/06/72/572660672.db2.gz CMWXFVRXXQHNGA-ZCFIWIBFSA-N -1 0 167.168 0.383 10 0 ACAERM O=C([O-])Cc1cc(CO)ccc1F 116078857 572660929 /nfs/dbraw/zinc/66/09/29/572660929.db2.gz CZIVTJLAFUSROG-UHFFFAOYSA-N -1 0 184.166 0.945 10 0 ACAERM O=C([O-])[C@@H]1CCc2[nH][nH]c(=O)c21 74334832 572661117 /nfs/dbraw/zinc/66/11/17/572661117.db2.gz RVNCLNLZRSGQBO-GSVOUGTGSA-N -1 0 168.152 0.230 10 0 ACAERM [NH2+]=CCCC(CC(=O)[O-])CC(=O)[O-] 308084737 572661222 /nfs/dbraw/zinc/66/12/22/572661222.db2.gz VRZMGJHSQMNKGC-UHFFFAOYSA-N -1 0 187.195 0.982 10 0 ACAERM O=C([O-])[C@H]1CCc2c1[nH][nH]c2=O 74334837 572661334 /nfs/dbraw/zinc/66/13/34/572661334.db2.gz VBHHHYHMXZTJJI-BYPYZUCNSA-N -1 0 168.152 0.230 10 0 ACAERM O=C([O-])[C@@H]1CCc2c1[nH][nH]c2=O 74334842 572661350 /nfs/dbraw/zinc/66/13/50/572661350.db2.gz VBHHHYHMXZTJJI-SCSAIBSYSA-N -1 0 168.152 0.230 10 0 ACAERM CC(=O)c1nn(C)cc1C(=O)[O-] 74334803 572661370 /nfs/dbraw/zinc/66/13/70/572661370.db2.gz FJKHBBZFNNRXPU-UHFFFAOYSA-N -1 0 168.152 0.321 10 0 ACAERM CN1CCc2[nH]c(C(=O)[O-])nc21 74336857 572661416 /nfs/dbraw/zinc/66/14/16/572661416.db2.gz WDLUSUVWLGYKEL-UHFFFAOYSA-N -1 0 167.168 0.100 10 0 ACAERM CC(C)c1cnc(C(=O)[O-])nn1 74336859 572661978 /nfs/dbraw/zinc/66/19/78/572661978.db2.gz BXLPWNKIZWJODV-UHFFFAOYSA-N -1 0 167.168 0.693 10 0 ACAERM C[C@@H](O)CCc1cc(C(=O)[O-])on1 238381766 572662001 /nfs/dbraw/zinc/66/20/01/572662001.db2.gz XSWFGMAPIVPLKL-RXMQYKEDSA-N -1 0 185.179 0.686 10 0 ACAERM CN1Cc2cnoc2[C@@H]1C(=O)[O-] 74334806 572662065 /nfs/dbraw/zinc/66/20/65/572662065.db2.gz MBHFBCPMMSSSCW-RXMQYKEDSA-N -1 0 168.152 0.246 10 0 ACAERM O=C([O-])[C@]1(O)CCc2[nH]ccc21 74336926 572662090 /nfs/dbraw/zinc/66/20/90/572662090.db2.gz NYCAQGQANLWIDV-QMMMGPOBSA-N -1 0 167.164 0.233 10 0 ACAERM CN1Cc2ncoc2[C@H]1C(=O)[O-] 74334794 572662117 /nfs/dbraw/zinc/66/21/17/572662117.db2.gz UWYYWVHBTLUZTM-YFKPBYRVSA-N -1 0 168.152 0.246 10 0 ACAERM CCc1ncn(CC(=O)[O-])c1C 74334554 572662122 /nfs/dbraw/zinc/66/21/22/572662122.db2.gz IVRBEIYBJBLKGS-UHFFFAOYSA-N -1 0 168.196 0.839 10 0 ACAERM C[C@@H](N[C@H](O)c1ccncc1)C(=O)[O-] 238383696 572662246 /nfs/dbraw/zinc/66/22/46/572662246.db2.gz LCRHTXCZUATJPL-HTRCEHHLSA-N -1 0 196.206 0.135 10 0 ACAERM O=C([O-])CCC(=O)c1cn[nH]c1 74334800 572662367 /nfs/dbraw/zinc/66/23/67/572662367.db2.gz BXBPIMCCGCQJEE-UHFFFAOYSA-N -1 0 168.152 0.457 10 0 ACAERM O=C([O-])C1(c2ccc[nH]2)COC1 74336876 572662411 /nfs/dbraw/zinc/66/24/11/572662411.db2.gz AWQDHLVRNMTULF-UHFFFAOYSA-N -1 0 167.164 0.367 10 0 ACAERM O=C([O-])[C@]1(O)CCc2occc21 74334921 572662692 /nfs/dbraw/zinc/66/26/92/572662692.db2.gz ORRDDVJABNWTJD-QMMMGPOBSA-N -1 0 168.148 0.498 10 0 ACAERM CCn1ccn(C[C@H](C)C(=O)[O-])c1=O 87665717 572663437 /nfs/dbraw/zinc/66/34/37/572663437.db2.gz NFDAVZUUIPCGMC-ZETCQYMHSA-N -1 0 198.222 0.390 10 0 ACAERM CO[C@@H](C[C@H](C)OC=O)C(=O)[O-] 238384387 572663790 /nfs/dbraw/zinc/66/37/90/572663790.db2.gz WRTFCFOMGHTEHK-WDSKDSINSA-N -1 0 176.168 0.038 10 0 ACAERM C[C@@H]1C[C@@](O)(S(=O)(=O)[O-])CS1 235291885 572664000 /nfs/dbraw/zinc/66/40/00/572664000.db2.gz AZVSHFSSGIVLOI-RFZPGFLSSA-N -1 0 198.265 0.088 10 0 ACAERM CO[C@@H](C[C@@H](C)OC=O)C(=O)[O-] 238384133 572664098 /nfs/dbraw/zinc/66/40/98/572664098.db2.gz WRTFCFOMGHTEHK-RITPCOANSA-N -1 0 176.168 0.038 10 0 ACAERM CCCn1ncc(C(=O)C(=O)[O-])c1C 85112444 572664176 /nfs/dbraw/zinc/66/41/76/572664176.db2.gz PHGREEXPLMTBSJ-UHFFFAOYSA-N -1 0 196.206 0.869 10 0 ACAERM COC(=O)[C@@](C)(OC)[C@H](C)C(=O)[O-] 238387364 572664215 /nfs/dbraw/zinc/66/42/15/572664215.db2.gz BYHDUHXEURZGIG-XRGYYRRGSA-N -1 0 190.195 0.285 10 0 ACAERM COC(=O)[C@@](C)(OC)[C@@H](C)C(=O)[O-] 238387353 572664622 /nfs/dbraw/zinc/66/46/22/572664622.db2.gz BYHDUHXEURZGIG-XNCJUZBTSA-N -1 0 190.195 0.285 10 0 ACAERM C/C=C\CCNC(=O)NCC(=O)[O-] 308088329 572664800 /nfs/dbraw/zinc/66/48/00/572664800.db2.gz MPXCPYUIYVOZIX-IHWYPQMZSA-N -1 0 186.211 0.336 10 0 ACAERM CCn1ccn(C/C=C/C(=O)[O-])c1=O 87665719 572665133 /nfs/dbraw/zinc/66/51/33/572665133.db2.gz GBKGPGUOHTZIBD-ONEGZZNKSA-N -1 0 196.206 0.311 10 0 ACAERM CCCn1ccn(CCC(=O)[O-])c1=O 87665772 572665410 /nfs/dbraw/zinc/66/54/10/572665410.db2.gz HUFYTSUUYPFASX-UHFFFAOYSA-N -1 0 198.222 0.535 10 0 ACAERM Cn1ccn(CCCCC(=O)[O-])c1=O 87665762 572665785 /nfs/dbraw/zinc/66/57/85/572665785.db2.gz CWUGTNVRZISJLU-UHFFFAOYSA-N -1 0 198.222 0.442 10 0 ACAERM COC(=O)Cc1cc(C)[nH]c1C(=O)[O-] 238386417 572666010 /nfs/dbraw/zinc/66/60/10/572666010.db2.gz SMGOATRDRDWQRE-UHFFFAOYSA-N -1 0 197.190 0.737 10 0 ACAERM CCn1ccn(CCCC(=O)[O-])c1=O 87665709 572666442 /nfs/dbraw/zinc/66/64/42/572666442.db2.gz YZUMXJYTGWOIQZ-UHFFFAOYSA-N -1 0 198.222 0.535 10 0 ACAERM COC[C@@H]1[C@H](O)C=C[C@H]1CC(=O)[O-] 308088668 572666650 /nfs/dbraw/zinc/66/66/50/572666650.db2.gz ZKPHMENMUDVYII-BIIVOSGPSA-N -1 0 186.207 0.271 10 0 ACAERM COC(=O)Cc1ccc(C(=O)[O-])nc1 238390790 572666661 /nfs/dbraw/zinc/66/66/61/572666661.db2.gz IGUMHISLRLONBR-UHFFFAOYSA-N -1 0 195.174 0.495 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(O)CCO[C@H](C)C1 252173402 572666915 /nfs/dbraw/zinc/66/69/15/572666915.db2.gz ROHVCPNXIKXGDZ-ZXFLCMHBSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])CCCc1cncnc1 74338293 572666984 /nfs/dbraw/zinc/66/69/84/572666984.db2.gz NRRNQWZYQUOLHN-UHFFFAOYSA-N -1 0 166.180 0.884 10 0 ACAERM O=C([O-])[C@@H](c1cn[nH]c1)C1CC1 74338237 572667023 /nfs/dbraw/zinc/66/70/23/572667023.db2.gz HFNRLPSFBISYDD-SSDOTTSWSA-N -1 0 166.180 0.988 10 0 ACAERM Cc1c(C(=O)[O-])nc2[nH]cnn12 74338400 572667027 /nfs/dbraw/zinc/66/70/27/572667027.db2.gz KOEXHHJMSSMFLZ-UHFFFAOYSA-N -1 0 166.140 0.064 10 0 ACAERM O=C([O-])[C@@H](c1ncc[nH]1)C1CC1 74338251 572667069 /nfs/dbraw/zinc/66/70/69/572667069.db2.gz LTOMYZOOWLHTER-ZCFIWIBFSA-N -1 0 166.180 0.988 10 0 ACAERM O=C([O-])Cc1cnc2[nH]ccn2c1=O 250252395 572667076 /nfs/dbraw/zinc/66/70/76/572667076.db2.gz QHHMDAYELPRERJ-UHFFFAOYSA-N -1 0 193.162 0.062 10 0 ACAERM O=C([O-])Cn1ncc2ccoc21 74338453 572667100 /nfs/dbraw/zinc/66/71/00/572667100.db2.gz PYJUEWNBOMQPCP-UHFFFAOYSA-N -1 0 166.136 0.714 10 0 ACAERM O=C([O-])[C@H](c1cn[nH]c1)C1CC1 74338241 572667123 /nfs/dbraw/zinc/66/71/23/572667123.db2.gz HFNRLPSFBISYDD-ZETCQYMHSA-N -1 0 166.180 0.988 10 0 ACAERM Cc1con2cc(C(=O)[O-])nc12 74338459 572667155 /nfs/dbraw/zinc/66/71/55/572667155.db2.gz BSUNYPMHXKLFHX-UHFFFAOYSA-N -1 0 166.136 0.934 10 0 ACAERM O=C([O-])[C@H](c1ncc[nH]1)C1CC1 74338255 572667160 /nfs/dbraw/zinc/66/71/60/572667160.db2.gz LTOMYZOOWLHTER-LURJTMIESA-N -1 0 166.180 0.988 10 0 ACAERM COC(=O)c1ccc([C@@H](N)C(=O)[O-])o1 238398367 572672324 /nfs/dbraw/zinc/67/23/24/572672324.db2.gz KOFQDSNWFQKXTR-ZCFIWIBFSA-N -1 0 199.162 0.151 10 0 ACAERM O=C([O-])[C@@H](c1c[nH]cn1)C1CC1 74338245 572667184 /nfs/dbraw/zinc/66/71/84/572667184.db2.gz KFVBBAUNXPBSLB-SSDOTTSWSA-N -1 0 166.180 0.988 10 0 ACAERM O=C([O-])[C@H](c1c[nH]cn1)C1CC1 74338249 572667221 /nfs/dbraw/zinc/66/72/21/572667221.db2.gz KFVBBAUNXPBSLB-ZETCQYMHSA-N -1 0 166.180 0.988 10 0 ACAERM O=C([O-])Cn1cnc(C2CC2)c1 74338312 572667252 /nfs/dbraw/zinc/66/72/52/572667252.db2.gz NQCRCTBBPZWJCG-UHFFFAOYSA-N -1 0 166.180 0.845 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H](C)CCO 238389225 572667346 /nfs/dbraw/zinc/66/73/46/572667346.db2.gz DMQXZESBFKGAHQ-WDSKDSINSA-N -1 0 162.185 0.105 10 0 ACAERM C[C@@H]1C[C@@H]([C@@H](O)C(=O)[O-])CC[N@@H+]1C 252122728 572667878 /nfs/dbraw/zinc/66/78/78/572667878.db2.gz KZXPTDPPHYNHOC-GJMOJQLCSA-N -1 0 187.239 0.162 10 0 ACAERM O=C([O-])c1cnc2c(n1)CCC2 74340723 572668475 /nfs/dbraw/zinc/66/84/75/572668475.db2.gz TWOOSUTWPZSIRT-UHFFFAOYSA-N -1 0 164.164 0.664 10 0 ACAERM C[C@@H]1C[C@@H]1CNC(=O)/C=C\C(=O)[O-] 308088602 572668657 /nfs/dbraw/zinc/66/86/57/572668657.db2.gz NOJYPSZAISCSIG-VZXHJCIISA-N -1 0 183.207 0.399 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H](O)c1ccccc1 238390689 572669092 /nfs/dbraw/zinc/66/90/92/572669092.db2.gz DHTJKWHIXFWYML-IUCAKERBSA-N -1 0 196.202 0.820 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)CCO[C@H](C)C1 252173401 572669139 /nfs/dbraw/zinc/66/91/39/572669139.db2.gz ROHVCPNXIKXGDZ-BHNWBGBOSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H]1CCN(C)[C@@H](CC(=O)[O-])C(=O)C1 252176017 572669152 /nfs/dbraw/zinc/66/91/52/572669152.db2.gz OYOKRNXPABYBMC-YUMQZZPRSA-N -1 0 199.250 0.761 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H](C)CCO 238391142 572669256 /nfs/dbraw/zinc/66/92/56/572669256.db2.gz DMQXZESBFKGAHQ-RITPCOANSA-N -1 0 162.185 0.105 10 0 ACAERM C[C@@H]1C[C@H]([C@@H](O)C(=O)[O-])CC[N@@H+]1C 252122726 572669395 /nfs/dbraw/zinc/66/93/95/572669395.db2.gz KZXPTDPPHYNHOC-BWZBUEFSSA-N -1 0 187.239 0.162 10 0 ACAERM C[C@@H]1CCN(C)[C@@H](CC(=O)[O-])C(=O)C1 252176016 572669648 /nfs/dbraw/zinc/66/96/48/572669648.db2.gz OYOKRNXPABYBMC-SFYZADRCSA-N -1 0 199.250 0.761 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H](O)c1ccccc1 238392045 572669806 /nfs/dbraw/zinc/66/98/06/572669806.db2.gz DHTJKWHIXFWYML-BDAKNGLRSA-N -1 0 196.202 0.820 10 0 ACAERM COc1cc(O)ccc1OCC(=O)[O-] 238397259 572673229 /nfs/dbraw/zinc/67/32/29/572673229.db2.gz WQNGJHTVNWKZCM-UHFFFAOYSA-N -1 0 198.174 0.864 10 0 ACAERM C[C@@H]1OCC[C@H]1CN/C=C/C(=O)[O-] 235296050 572670675 /nfs/dbraw/zinc/67/06/75/572670675.db2.gz FGPJYTWQNHHGFA-POSAZWSLSA-N -1 0 185.223 0.599 10 0 ACAERM CO[C@H](C1CCCC1)[C@@H]([NH3+])C(=O)[O-] 238397620 572671492 /nfs/dbraw/zinc/67/14/92/572671492.db2.gz QGRNYYBYUADJLR-HTQZYQBOSA-N -1 0 187.239 0.604 10 0 ACAERM CC(C)c1cnnc(=NN)[n-]1 74343116 572671794 /nfs/dbraw/zinc/67/17/94/572671794.db2.gz LFAIRXZISHCDRZ-UHFFFAOYSA-N -1 0 153.189 0.281 10 0 ACAERM CCO[N-]C(=O)CSC 70268126 572672087 /nfs/dbraw/zinc/67/20/87/572672087.db2.gz SGHMEMWJPYJTPB-UHFFFAOYSA-N -1 0 149.215 0.417 10 0 ACAERM C[C@@H]1CCNc2nc(CC(=O)[O-])nn21 235290499 572672119 /nfs/dbraw/zinc/67/21/19/572672119.db2.gz KOPVFOYTQYKPNV-RXMQYKEDSA-N -1 0 196.210 0.282 10 0 ACAERM CO[C@H](C1CCCC1)[C@H]([NH3+])C(=O)[O-] 238397635 572672227 /nfs/dbraw/zinc/67/22/27/572672227.db2.gz QGRNYYBYUADJLR-JGVFFNPUSA-N -1 0 187.239 0.604 10 0 ACAERM CC(C)(C(=O)[O-])c1cc[nH]n1 74342950 572672361 /nfs/dbraw/zinc/67/23/61/572672361.db2.gz AUHGMCSAXMPNDJ-UHFFFAOYSA-N -1 0 154.169 0.772 10 0 ACAERM O=C([O-])C(=O)c1nccs1 74342374 572672804 /nfs/dbraw/zinc/67/28/04/572672804.db2.gz BADYHUJLDVKJQM-UHFFFAOYSA-N -1 0 157.150 0.410 10 0 ACAERM Cc1cnc([C@H](O)C(=O)[O-])o1 74342393 572673059 /nfs/dbraw/zinc/67/30/59/572673059.db2.gz DYWFTAZIWCBIAK-BYPYZUCNSA-N -1 0 157.125 0.101 10 0 ACAERM Nc1oc(C=O)cc1C(=O)[O-] 74342785 572673379 /nfs/dbraw/zinc/67/33/79/572673379.db2.gz LRUNTFIVXOCDAQ-UHFFFAOYSA-N -1 0 155.109 0.373 10 0 ACAERM Cc1nocc1[C@@H](O)C(=O)[O-] 74342392 572673427 /nfs/dbraw/zinc/67/34/27/572673427.db2.gz PIYPEYNZILHKHK-RXMQYKEDSA-N -1 0 157.125 0.101 10 0 ACAERM O=C([O-])c1noc2c1NCC2 74342998 572673847 /nfs/dbraw/zinc/67/38/47/572673847.db2.gz YJJGBWWJRSMNPB-UHFFFAOYSA-N -1 0 154.125 0.341 10 0 ACAERM COC(=O)c1ccc([C@H](N)C(=O)[O-])o1 238400185 572673720 /nfs/dbraw/zinc/67/37/20/572673720.db2.gz KOFQDSNWFQKXTR-LURJTMIESA-N -1 0 199.162 0.151 10 0 ACAERM Cc1cnoc1C(=O)C(=O)[O-] 74342787 572673796 /nfs/dbraw/zinc/67/37/96/572673796.db2.gz IVFBVLGLHNCKDF-UHFFFAOYSA-N -1 0 155.109 0.250 10 0 ACAERM Cn1nnc(CC(C)(C)CC(=O)[O-])n1 236149300 572674290 /nfs/dbraw/zinc/67/42/90/572674290.db2.gz BTCGOGPEVFYUSO-UHFFFAOYSA-N -1 0 198.226 0.254 10 0 ACAERM Cc1coc([C@H](O)C(=O)[O-])n1 74342397 572674313 /nfs/dbraw/zinc/67/43/13/572674313.db2.gz TZBCPKIQJDUEJH-BYPYZUCNSA-N -1 0 157.125 0.101 10 0 ACAERM Cc1coc([C@@H](O)C(=O)[O-])n1 74342398 572674638 /nfs/dbraw/zinc/67/46/38/572674638.db2.gz TZBCPKIQJDUEJH-SCSAIBSYSA-N -1 0 157.125 0.101 10 0 ACAERM Cc1ncc([C@@H](O)C(=O)[O-])o1 74342396 572674723 /nfs/dbraw/zinc/67/47/23/572674723.db2.gz UHYUCTSJUQKHAY-RXMQYKEDSA-N -1 0 157.125 0.101 10 0 ACAERM COc1nc(C(=O)[O-])oc1C 74342388 572674840 /nfs/dbraw/zinc/67/48/40/572674840.db2.gz JMNFGTHDLBZIGM-UHFFFAOYSA-N -1 0 157.125 0.690 10 0 ACAERM Cc1ncc([C@H](O)C(=O)[O-])o1 74342395 572674847 /nfs/dbraw/zinc/67/48/47/572674847.db2.gz UHYUCTSJUQKHAY-YFKPBYRVSA-N -1 0 157.125 0.101 10 0 ACAERM Cc1cnc([C@@H](O)C(=O)[O-])o1 74342394 572674861 /nfs/dbraw/zinc/67/48/61/572674861.db2.gz DYWFTAZIWCBIAK-SCSAIBSYSA-N -1 0 157.125 0.101 10 0 ACAERM Cc1nocc1[C@H](O)C(=O)[O-] 74342391 572675399 /nfs/dbraw/zinc/67/53/99/572675399.db2.gz PIYPEYNZILHKHK-YFKPBYRVSA-N -1 0 157.125 0.101 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H](O)CCCO 238404452 572675557 /nfs/dbraw/zinc/67/55/57/572675557.db2.gz IAGKGSNFZHOSIL-NKWVEPMBSA-N -1 0 176.212 0.231 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H](O)CCCO 238403938 572676115 /nfs/dbraw/zinc/67/61/15/572676115.db2.gz IAGKGSNFZHOSIL-BQBZGAKWSA-N -1 0 176.212 0.231 10 0 ACAERM O=C([O-])[C@@H]1CCc2ncoc21 74343222 572676776 /nfs/dbraw/zinc/67/67/76/572676776.db2.gz TYRFZXFKFWVLLG-SCSAIBSYSA-N -1 0 153.137 0.789 10 0 ACAERM O=C([O-])[C@H]1CCc2cnoc21 74343226 572677167 /nfs/dbraw/zinc/67/71/67/572677167.db2.gz PRMCCKARLPJBOT-YFKPBYRVSA-N -1 0 153.137 0.789 10 0 ACAERM O=C([O-])[C@H]1CCc2ncoc21 74343223 572677381 /nfs/dbraw/zinc/67/73/81/572677381.db2.gz TYRFZXFKFWVLLG-BYPYZUCNSA-N -1 0 153.137 0.789 10 0 ACAERM O=C([O-])CN(C(=O)C(F)F)C1CC1 236418534 572677727 /nfs/dbraw/zinc/67/77/27/572677727.db2.gz ARVKYKTXSWLOON-UHFFFAOYSA-N -1 0 193.149 0.327 10 0 ACAERM O=C([O-])/C=C\CCc1ncc[nH]1 209481693 572677963 /nfs/dbraw/zinc/67/79/63/572677963.db2.gz YETRWKBWVAIDJB-RQOWECAXSA-N -1 0 166.180 0.983 10 0 ACAERM COC(=O)[C@@H](CCC(=O)[O-])OC 238400580 572677978 /nfs/dbraw/zinc/67/79/78/572677978.db2.gz XESOBXNNKJUYJD-RXMQYKEDSA-N -1 0 176.168 0.039 10 0 ACAERM C[C@H](CO)CSC/C=C/C(=O)[O-] 85137542 572678380 /nfs/dbraw/zinc/67/83/80/572678380.db2.gz SJTYXJQLTTWRDV-TYWZFMJISA-N -1 0 190.264 0.989 10 0 ACAERM CCC(CC)n1nnc(C(=O)[O-])c1N 713453128 572679415 /nfs/dbraw/zinc/67/94/15/572679415.db2.gz PHNSDSQOJNOOMA-UHFFFAOYSA-N -1 0 198.226 0.920 10 0 ACAERM O=C([O-])C=CCCc1c[nH]cn1 209481739 572679611 /nfs/dbraw/zinc/67/96/11/572679611.db2.gz YGWJKACTXYJOLG-RQOWECAXSA-N -1 0 166.180 0.983 10 0 ACAERM COCc1nnc(CCC(=O)[O-])o1 48631395 572679987 /nfs/dbraw/zinc/67/99/87/572679987.db2.gz OQDBFLFYCOUBJA-UHFFFAOYSA-N -1 0 186.167 0.233 10 0 ACAERM CC(C)[C@H](C)n1nnc(C(=O)[O-])c1N 713453047 572680386 /nfs/dbraw/zinc/68/03/86/572680386.db2.gz PENOERGNHSWATB-YFKPBYRVSA-N -1 0 198.226 0.776 10 0 ACAERM CN(C)c1cc(C(=O)[O-])nn1C 116238732 572680473 /nfs/dbraw/zinc/68/04/73/572680473.db2.gz DWKDEOAUWFXMAH-UHFFFAOYSA-N -1 0 169.184 0.184 10 0 ACAERM O=C([O-])CC1(OC2COC2)CCC1 236418735 572681613 /nfs/dbraw/zinc/68/16/13/572681613.db2.gz YHBAMGGWGDJRMX-UHFFFAOYSA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])CCC[S@@](=O)C1CC1 307868698 572681633 /nfs/dbraw/zinc/68/16/33/572681633.db2.gz KKVPLQXMVLAYQA-LLVKDONJSA-N -1 0 176.237 0.762 10 0 ACAERM O=C([O-])CCC[S@](=O)C1CC1 307868700 572681995 /nfs/dbraw/zinc/68/19/95/572681995.db2.gz KKVPLQXMVLAYQA-NSHDSACASA-N -1 0 176.237 0.762 10 0 ACAERM C[C@H](CCO)SCCC(=O)[O-] 85141714 572683877 /nfs/dbraw/zinc/68/38/77/572683877.db2.gz YTRZMIODNWPEEJ-ZCFIWIBFSA-N -1 0 178.253 0.965 10 0 ACAERM O=C([O-])COCOCC(F)(F)F 236420912 572685046 /nfs/dbraw/zinc/68/50/46/572685046.db2.gz DKYQVRNBGKHQKJ-UHFFFAOYSA-N -1 0 188.101 0.624 10 0 ACAERM C[C@@H]1SC[C@H](CCC(=O)[O-])[C@@H]1O 253483770 572684579 /nfs/dbraw/zinc/68/45/79/572684579.db2.gz AYJHQVGLJDXPNO-VMHSAVOQSA-N -1 0 190.264 0.964 10 0 ACAERM C[C@@H](N/C=C/C(=O)[O-])[C@H]1CCCO1 235204939 572685008 /nfs/dbraw/zinc/68/50/08/572685008.db2.gz NYEFTUMIHBHQLM-IVZJMYDKSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1OCC[C@H](O)[C@H]1CC(=O)[O-] 253484679 572685208 /nfs/dbraw/zinc/68/52/08/572685208.db2.gz IWPTWSZHIWLODB-ACZMJKKPSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])COCOCC1CC1 236420916 572685344 /nfs/dbraw/zinc/68/53/44/572685344.db2.gz NERRPWRUPRFDDV-UHFFFAOYSA-N -1 0 160.169 0.472 10 0 ACAERM C[C@@H](N/C=C/C(=O)[O-])[C@H]1CCOC1 235204982 572685545 /nfs/dbraw/zinc/68/55/45/572685545.db2.gz JZFSYPPANNVXKO-KHMYBQILSA-N -1 0 185.223 0.599 10 0 ACAERM C[C@@H]1C[C@@H](O)[C@@H](CC(=O)[O-])CO1 253484040 572685936 /nfs/dbraw/zinc/68/59/36/572685936.db2.gz DGGZGBJAKVVJAH-DSYKOEDSSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1OCC[C@H](O)[C@@H]1CC(=O)[O-] 253484680 572686033 /nfs/dbraw/zinc/68/60/33/572686033.db2.gz IWPTWSZHIWLODB-XVMARJQXSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1SC[C@H](CCC(=O)[O-])[C@H]1O 253483769 572686045 /nfs/dbraw/zinc/68/60/45/572686045.db2.gz AYJHQVGLJDXPNO-HAFWLYHUSA-N -1 0 190.264 0.964 10 0 ACAERM CO[C@@H]1CCCC[C@H]1[C@@H](O)C(=O)[O-] 234787054 572686323 /nfs/dbraw/zinc/68/63/23/572686323.db2.gz FEPAAFQVYYWFAK-BWZBUEFSSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])COCc1cncc(F)c1 236421079 572686412 /nfs/dbraw/zinc/68/64/12/572686412.db2.gz DXIGEOYAQXGWFJ-UHFFFAOYSA-N -1 0 185.154 0.822 10 0 ACAERM C[C@@H](N/C=C/C(=O)[O-])[C@@H]1CCOC1 235204910 572686610 /nfs/dbraw/zinc/68/66/10/572686610.db2.gz JZFSYPPANNVXKO-WGAMGKKUSA-N -1 0 185.223 0.599 10 0 ACAERM CCc1nc(N)nc(C)c1C(=O)[O-] 66134315 572687509 /nfs/dbraw/zinc/68/75/09/572687509.db2.gz UBEQRFNLBJUSMM-UHFFFAOYSA-N -1 0 181.195 0.628 10 0 ACAERM Nc1nc2c(c(C(=O)[O-])n1)CCC2 66134085 572690446 /nfs/dbraw/zinc/69/04/46/572690446.db2.gz JRWGCRLYTREYNY-UHFFFAOYSA-N -1 0 179.179 0.246 10 0 ACAERM C[C@@H](Nc1c[nH]cn1)C(=O)[O-] 116380334 572688564 /nfs/dbraw/zinc/68/85/64/572688564.db2.gz UWVASQFNBWGEJU-SCSAIBSYSA-N -1 0 155.157 0.295 10 0 ACAERM Nc1nc(C(=O)[O-])cc(C2CC2)n1 66134084 572689173 /nfs/dbraw/zinc/68/91/73/572689173.db2.gz FZLVTXPRRUNURS-UHFFFAOYSA-N -1 0 179.179 0.634 10 0 ACAERM Cc1nc(N)nc(C2CC2)c1C(=O)[O-] 66134437 572689646 /nfs/dbraw/zinc/68/96/46/572689646.db2.gz PETAMTUTAGGHMK-UHFFFAOYSA-N -1 0 193.206 0.943 10 0 ACAERM COc1cc(CO)cc(CC(=O)[O-])c1 238408024 572689732 /nfs/dbraw/zinc/68/97/32/572689732.db2.gz HETPCSQYZBAFTH-UHFFFAOYSA-N -1 0 196.202 0.815 10 0 ACAERM C[C@@H](N/C=C/C(=O)[O-])c1nncn1C 235206342 572690175 /nfs/dbraw/zinc/69/01/75/572690175.db2.gz LWMUCCHBQKSMCR-FCJGRKLLSA-N -1 0 196.210 0.064 10 0 ACAERM CCCn1cncc1CC(=O)C(=O)[O-] 85186088 572690437 /nfs/dbraw/zinc/69/04/37/572690437.db2.gz WFJAFMCHYJIXGA-UHFFFAOYSA-N -1 0 196.206 0.489 10 0 ACAERM CC(C)n1cncc1CC(=O)C(=O)[O-] 85187779 572691317 /nfs/dbraw/zinc/69/13/17/572691317.db2.gz RQPPTLFJWOFGJH-UHFFFAOYSA-N -1 0 196.206 0.660 10 0 ACAERM CCn1cncc1[C@H](C(=O)[O-])N(C)C 85185258 572691367 /nfs/dbraw/zinc/69/13/67/572691367.db2.gz ZOBJPMBNRNUQKO-MRVPVSSYSA-N -1 0 197.238 0.590 10 0 ACAERM C[C@@H]1C[C@@H](O)[C@@H](CCC(=O)[O-])CO1 253485774 572691753 /nfs/dbraw/zinc/69/17/53/572691753.db2.gz RCRQHALOTMOERS-GJMOJQLCSA-N -1 0 188.223 0.637 10 0 ACAERM CCCn1cncc1[C@@H](O)C(=O)[O-] 85187293 572691951 /nfs/dbraw/zinc/69/19/51/572691951.db2.gz FJKGGBJCHWWLLL-SSDOTTSWSA-N -1 0 184.195 0.411 10 0 ACAERM C[C@H]1[C@H](CC(=O)[O-])CC[C@H]1O 253485819 572692126 /nfs/dbraw/zinc/69/21/26/572692126.db2.gz RLEASNGDECDKGZ-LYFYHCNISA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1[C@H](O)CC[C@@H]1CC(=O)[O-] 253485820 572692132 /nfs/dbraw/zinc/69/21/32/572692132.db2.gz RLEASNGDECDKGZ-RRKCRQDMSA-N -1 0 158.197 0.868 10 0 ACAERM Cc1ccc([C@H](O)C(=O)[O-])nc1 21985060 572692135 /nfs/dbraw/zinc/69/21/35/572692135.db2.gz VNYVIFJFKJCMCF-ZETCQYMHSA-N -1 0 167.164 0.508 10 0 ACAERM CC[C@H](C)CN1C(=O)[N-]C(=O)C1=O 54489602 572692222 /nfs/dbraw/zinc/69/22/22/572692222.db2.gz LQQQPQJJTHCPOP-YFKPBYRVSA-N -1 0 184.195 0.111 10 0 ACAERM CCCn1cncc1[C@H](O)C(=O)[O-] 85187292 572692261 /nfs/dbraw/zinc/69/22/61/572692261.db2.gz FJKGGBJCHWWLLL-ZETCQYMHSA-N -1 0 184.195 0.411 10 0 ACAERM CC[C@@H](C)CN1C(=O)[N-]C(=O)C1=O 54489601 572692274 /nfs/dbraw/zinc/69/22/74/572692274.db2.gz LQQQPQJJTHCPOP-RXMQYKEDSA-N -1 0 184.195 0.111 10 0 ACAERM COC(=O)c1c(C(=O)[O-])c(C)nn1C 307621016 572692368 /nfs/dbraw/zinc/69/23/68/572692368.db2.gz BMDSZRBXXOPKLG-UHFFFAOYSA-N -1 0 198.178 0.213 10 0 ACAERM O=C([O-])C(=O)Cc1cncn1C1CC1 85189619 572692713 /nfs/dbraw/zinc/69/27/13/572692713.db2.gz QAOFXRRSWMNSEI-UHFFFAOYSA-N -1 0 194.190 0.414 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@](C)(O)CO 238410561 572692718 /nfs/dbraw/zinc/69/27/18/572692718.db2.gz KCQAYOXNXUXXBC-HTRCEHHLSA-N -1 0 176.212 0.231 10 0 ACAERM C[C@@H]1C[C@H](O)[C@@H](CCC(=O)[O-])CO1 253485773 572692761 /nfs/dbraw/zinc/69/27/61/572692761.db2.gz RCRQHALOTMOERS-CSMHCCOUSA-N -1 0 188.223 0.637 10 0 ACAERM CC[C@@H](C)CNC(=O)CC(=O)[O-] 54492683 572692845 /nfs/dbraw/zinc/69/28/45/572692845.db2.gz NOWZKCCOECZNHG-ZCFIWIBFSA-N -1 0 173.212 0.623 10 0 ACAERM CCn1cncc1[C@@H](C(=O)[O-])N(C)C 85185255 572692856 /nfs/dbraw/zinc/69/28/56/572692856.db2.gz ZOBJPMBNRNUQKO-QMMMGPOBSA-N -1 0 197.238 0.590 10 0 ACAERM CCn1ncnc1[C@@H]1C[C@@H]1C(=O)[O-] 54499109 572692921 /nfs/dbraw/zinc/69/29/21/572692921.db2.gz MIQACASNXRZCSC-RITPCOANSA-N -1 0 181.195 0.486 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1 238410710 572693246 /nfs/dbraw/zinc/69/32/46/572693246.db2.gz DHTJKWHIXFWYML-DTWKUNHWSA-N -1 0 196.202 0.820 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1c1nncn1C1CC1 54498515 572693258 /nfs/dbraw/zinc/69/32/58/572693258.db2.gz RLWPUCGOABHZJN-RQJHMYQMSA-N -1 0 193.206 0.801 10 0 ACAERM C[C@@H]1OCC[C@@H]1CN/C=C/C(=O)[O-] 235302176 572693846 /nfs/dbraw/zinc/69/38/46/572693846.db2.gz FGPJYTWQNHHGFA-IOEWOSKSSA-N -1 0 185.223 0.599 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1c1nncn1C1CC1 54498517 572693988 /nfs/dbraw/zinc/69/39/88/572693988.db2.gz RLWPUCGOABHZJN-RNFRBKRXSA-N -1 0 193.206 0.801 10 0 ACAERM C[C@@H](N[C@@H](O)c1ccncc1)C(=O)[O-] 238416576 572694519 /nfs/dbraw/zinc/69/45/19/572694519.db2.gz LCRHTXCZUATJPL-SVRRBLITSA-N -1 0 196.206 0.135 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1c1nncn1C1CC1 54498518 572694947 /nfs/dbraw/zinc/69/49/47/572694947.db2.gz RLWPUCGOABHZJN-NKWVEPMBSA-N -1 0 193.206 0.801 10 0 ACAERM C/C=C\[C@@H]1N[C@@H](C(=O)[O-])CS1 714531988 572695130 /nfs/dbraw/zinc/69/51/30/572695130.db2.gz NBFJMWFKDXSSCX-YRFGGMSTSA-N -1 0 173.237 0.678 10 0 ACAERM CC[C@H](C)CNC(=O)C(=O)[O-] 54490598 572695195 /nfs/dbraw/zinc/69/51/95/572695195.db2.gz GJLKMSPTWQPJQH-YFKPBYRVSA-N -1 0 159.185 0.233 10 0 ACAERM CC[C@@H](C)CNC(=O)C(=O)[O-] 54490596 572695332 /nfs/dbraw/zinc/69/53/32/572695332.db2.gz GJLKMSPTWQPJQH-RXMQYKEDSA-N -1 0 159.185 0.233 10 0 ACAERM C[C@H](C[C@@H](O)c1cncn1C)C(=O)[O-] 85168479 572695950 /nfs/dbraw/zinc/69/59/50/572695950.db2.gz MYUQRUKGMIAPTH-HTRCEHHLSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@H](C[C@H](O)c1cncn1C)C(=O)[O-] 85168474 572695352 /nfs/dbraw/zinc/69/53/52/572695352.db2.gz MYUQRUKGMIAPTH-SVRRBLITSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@@H]1OCC[C@H](O)[C@@H]1CCC(=O)[O-] 253485946 572695609 /nfs/dbraw/zinc/69/56/09/572695609.db2.gz SPIIPZLRGRJHEW-RNJXMRFFSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H](CC(=O)c1cncn1C)C(=O)[O-] 85168438 572695619 /nfs/dbraw/zinc/69/56/19/572695619.db2.gz GOMRQUZLHAXYDX-LURJTMIESA-N -1 0 196.206 0.714 10 0 ACAERM CPN(SC)[C@@H](CO)C(=O)[O-] 238415979 572695685 /nfs/dbraw/zinc/69/56/85/572695685.db2.gz CBCPFHMXDHIZCS-BYPYZUCNSA-N -1 0 197.196 0.235 10 0 ACAERM C[C@@H](C[C@H](O)c1cncn1C)C(=O)[O-] 85168470 572695741 /nfs/dbraw/zinc/69/57/41/572695741.db2.gz MYUQRUKGMIAPTH-XPUUQOCRSA-N -1 0 198.222 0.564 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1c1nncn1C1CC1 54498516 572696136 /nfs/dbraw/zinc/69/61/36/572696136.db2.gz RLWPUCGOABHZJN-BQBZGAKWSA-N -1 0 193.206 0.801 10 0 ACAERM C[C@@H](C[C@@H](O)c1cncn1C)C(=O)[O-] 85168477 572696137 /nfs/dbraw/zinc/69/61/37/572696137.db2.gz MYUQRUKGMIAPTH-POYBYMJQSA-N -1 0 198.222 0.564 10 0 ACAERM CO[C@](C(=O)[O-])(C(C)C)[C@@H](C)O 238409909 572697201 /nfs/dbraw/zinc/69/72/01/572697201.db2.gz CTWXHDFUDGAIHR-HTRCEHHLSA-N -1 0 176.212 0.493 10 0 ACAERM C[C@H](CC(=O)[O-])C(=O)c1cncn1C 85168436 572696313 /nfs/dbraw/zinc/69/63/13/572696313.db2.gz SYRKFZOQECJKSE-ZCFIWIBFSA-N -1 0 196.206 0.714 10 0 ACAERM CO[C@H]1CCC[C@H]1N/C=C/C(=O)[O-] 234800003 572696523 /nfs/dbraw/zinc/69/65/23/572696523.db2.gz NWSCKTYEJMDKFO-KTERXBQFSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H](CCC(=O)[O-])CC(N)=O 238416322 572696569 /nfs/dbraw/zinc/69/65/69/572696569.db2.gz UCCFIXGSLBDFHZ-YFKPBYRVSA-N -1 0 159.185 0.363 10 0 ACAERM C[C@@H]1SC[C@H](C(=O)[O-])[C@@H]1O 253486354 572696744 /nfs/dbraw/zinc/69/67/44/572696744.db2.gz WMFARTKOLJPZEU-VAYJURFESA-N -1 0 162.210 0.183 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H](O)c1cncn1C 85168450 572696761 /nfs/dbraw/zinc/69/67/61/572696761.db2.gz HIGIQKMRORXRJQ-MUWHJKNJSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@@H]1SC[C@H](C(=O)[O-])[C@H]1O 253486355 572697056 /nfs/dbraw/zinc/69/70/56/572697056.db2.gz WMFARTKOLJPZEU-YUPRTTJUSA-N -1 0 162.210 0.183 10 0 ACAERM C[C@H](CCC(=O)[O-])CC(N)=O 238408900 572697284 /nfs/dbraw/zinc/69/72/84/572697284.db2.gz UCCFIXGSLBDFHZ-RXMQYKEDSA-N -1 0 159.185 0.363 10 0 ACAERM CN(c1nccnc1C(=O)[O-])C1CC1 54533307 572697517 /nfs/dbraw/zinc/69/75/17/572697517.db2.gz CRFVTWUNVIVHNA-UHFFFAOYSA-N -1 0 193.206 0.773 10 0 ACAERM C[C@@H]1SCC[C@@H]1[C@@H](O)C(=O)[O-] 253486034 572697813 /nfs/dbraw/zinc/69/78/13/572697813.db2.gz UCBDNXOHYYBVLY-HCWXCVPCSA-N -1 0 176.237 0.574 10 0 ACAERM C[C@@H](CC(=O)[O-])C(=O)c1cncn1C 85168431 572697629 /nfs/dbraw/zinc/69/76/29/572697629.db2.gz SYRKFZOQECJKSE-LURJTMIESA-N -1 0 196.206 0.714 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H](O)c1cncn1C 85168454 572697681 /nfs/dbraw/zinc/69/76/81/572697681.db2.gz HIGIQKMRORXRJQ-HZGVNTEJSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@@H]1C[C@](O)(S(=O)(=O)[O-])CS1 235310639 572697692 /nfs/dbraw/zinc/69/76/92/572697692.db2.gz AZVSHFSSGIVLOI-UHNVWZDZSA-N -1 0 198.265 0.088 10 0 ACAERM O=C([O-])[C@@H](SCCCO)C1CC1 85162457 572697702 /nfs/dbraw/zinc/69/77/02/572697702.db2.gz BEKINCRRSNQGRB-ZETCQYMHSA-N -1 0 190.264 0.965 10 0 ACAERM C[C@H](CC(=O)c1cncn1C)C(=O)[O-] 85168441 572697780 /nfs/dbraw/zinc/69/77/80/572697780.db2.gz GOMRQUZLHAXYDX-ZCFIWIBFSA-N -1 0 196.206 0.714 10 0 ACAERM C[C@@H]1SCC[C@H]1[C@@H](O)C(=O)[O-] 253486035 572698201 /nfs/dbraw/zinc/69/82/01/572698201.db2.gz UCBDNXOHYYBVLY-KVQBGUIXSA-N -1 0 176.237 0.574 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H](O)c1cncn1C 85168453 572698049 /nfs/dbraw/zinc/69/80/49/572698049.db2.gz HIGIQKMRORXRJQ-IMTBSYHQSA-N -1 0 198.222 0.564 10 0 ACAERM CC(=O)[C@H](CCC(=O)[O-])[C@@H](C)O 238409542 572698185 /nfs/dbraw/zinc/69/81/85/572698185.db2.gz NVRWJRCPBUHSDD-IYSWYEEDSA-N -1 0 174.196 0.437 10 0 ACAERM O=C([O-])[C@H](SCCCO)C1CC1 85162458 572697901 /nfs/dbraw/zinc/69/79/01/572697901.db2.gz BEKINCRRSNQGRB-SSDOTTSWSA-N -1 0 190.264 0.965 10 0 ACAERM CO[C@H](C)CCN/C=C\C(=O)[O-] 308096015 572698841 /nfs/dbraw/zinc/69/88/41/572698841.db2.gz YUHLWQJPYCJUHE-FXXDRWHHSA-N -1 0 173.212 0.599 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H](O)c1cncn1C 85168447 572698391 /nfs/dbraw/zinc/69/83/91/572698391.db2.gz HIGIQKMRORXRJQ-RCOVLWMOSA-N -1 0 198.222 0.564 10 0 ACAERM Cn1cncc1C(=O)CCC(=O)[O-] 85168412 572698464 /nfs/dbraw/zinc/69/84/64/572698464.db2.gz RLNCNDFGOIQIIF-UHFFFAOYSA-N -1 0 182.179 0.468 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@@H](C)CCO 238409276 572698826 /nfs/dbraw/zinc/69/88/26/572698826.db2.gz DMQXZESBFKGAHQ-NTSWFWBYSA-N -1 0 162.185 0.105 10 0 ACAERM C=C/C=C\NC(=O)OCC(=O)[O-] 209505392 572698955 /nfs/dbraw/zinc/69/89/55/572698955.db2.gz IEYDRFZXGRCPLN-ARJAWSKDSA-N -1 0 171.152 0.497 10 0 ACAERM O=C([O-])C[C@@H]1C[C@H]2CCO[C@@H]21 307622990 572699030 /nfs/dbraw/zinc/69/90/30/572699030.db2.gz DHYBKFCATICRPA-CHKWXVPMSA-N -1 0 156.181 0.886 10 0 ACAERM CO[C@@H](C)CCN/C=C/C(=O)[O-] 308096016 572699421 /nfs/dbraw/zinc/69/94/21/572699421.db2.gz YUHLWQJPYCJUHE-KNIZRNDPSA-N -1 0 173.212 0.599 10 0 ACAERM C[C@@H](O)[C@@H](CC(=O)[O-])n1ccnc1 238409294 572699608 /nfs/dbraw/zinc/69/96/08/572699608.db2.gz UDSVHJYKXXWPNA-RNFRBKRXSA-N -1 0 184.195 0.280 10 0 ACAERM O=C([O-])Cc1cnc2cc[n-]n2c1=O 253623217 572700824 /nfs/dbraw/zinc/70/08/24/572700824.db2.gz WHXSISIJBMKXTJ-UHFFFAOYSA-N -1 0 193.162 0.062 10 0 ACAERM CO[C@@H](C)CCN/C=C\C(=O)[O-] 308096017 572700931 /nfs/dbraw/zinc/70/09/31/572700931.db2.gz YUHLWQJPYCJUHE-NGAMADIESA-N -1 0 173.212 0.599 10 0 ACAERM CCn1cncc1C(=O)CCC(=O)[O-] 85183542 572701008 /nfs/dbraw/zinc/70/10/08/572701008.db2.gz KHKDDPOMVCETGR-UHFFFAOYSA-N -1 0 196.206 0.951 10 0 ACAERM COc1cc(O)cc2c1C(=O)C[C@H]2[NH3+] 713735242 572701119 /nfs/dbraw/zinc/70/11/19/572701119.db2.gz PSQAINMOILSKDI-SSDOTTSWSA-N -1 0 193.202 0.987 10 0 ACAERM C[C@@H](C(=O)[O-])C(C)(C)C(=O)N(C)C 238419447 572701466 /nfs/dbraw/zinc/70/14/66/572701466.db2.gz IYZGNBDQDGDOOK-LURJTMIESA-N -1 0 187.239 0.822 10 0 ACAERM CCn1cncc1CC(=O)C(=O)[O-] 85183100 572701691 /nfs/dbraw/zinc/70/16/91/572701691.db2.gz IFDGCNHUQCXXRL-UHFFFAOYSA-N -1 0 182.179 0.099 10 0 ACAERM CO[C@H](C)CCN/C=C/C(=O)[O-] 308096018 572701859 /nfs/dbraw/zinc/70/18/59/572701859.db2.gz YUHLWQJPYCJUHE-PTYLAXBQSA-N -1 0 173.212 0.599 10 0 ACAERM O=C([O-])[C@@H](NN1CCCCC1)C1CC1 236429658 572702508 /nfs/dbraw/zinc/70/25/08/572702508.db2.gz FKUAGHHQGWYQGO-VIFPVBQESA-N -1 0 198.266 0.840 10 0 ACAERM CC(C)[C@H]([NH2+][C@@H](C)C(=O)[O-])C(=O)[O-] 85231262 572702871 /nfs/dbraw/zinc/70/28/71/572702871.db2.gz MHWYRGPPKCKIQY-WDSKDSINSA-N -1 0 189.211 0.158 10 0 ACAERM CC(=O)O[C@H](C)C/C=C/C(=O)[O-] 238429018 572702934 /nfs/dbraw/zinc/70/29/34/572702934.db2.gz ZAYRAMHIVBEZRY-MXTDHUQFSA-N -1 0 172.180 0.969 10 0 ACAERM CC(C)[C@@H]([NH2+][C@@H](C)C(=O)[O-])C(=O)[O-] 85231263 572702962 /nfs/dbraw/zinc/70/29/62/572702962.db2.gz MHWYRGPPKCKIQY-NTSWFWBYSA-N -1 0 189.211 0.158 10 0 ACAERM C[C@@H](O)CCC(=O)CCC(=O)[O-] 238429268 572702964 /nfs/dbraw/zinc/70/29/64/572702964.db2.gz WILQWSTVCNVNIL-ZCFIWIBFSA-N -1 0 174.196 0.581 10 0 ACAERM COc1cc(O)cc2c1C(=O)C[C@@H]2[NH3+] 713735243 572703115 /nfs/dbraw/zinc/70/31/15/572703115.db2.gz PSQAINMOILSKDI-ZETCQYMHSA-N -1 0 193.202 0.987 10 0 ACAERM Cc1cc(CN2CC(C(=O)[O-])C2)no1 70569510 572703150 /nfs/dbraw/zinc/70/31/50/572703150.db2.gz KMXKMOBZSVCBTO-UHFFFAOYSA-N -1 0 196.206 0.499 10 0 ACAERM O=C([O-])C1CN(Cc2ccno2)C1 70569656 572703901 /nfs/dbraw/zinc/70/39/01/572703901.db2.gz FHADOIRNXCZYML-UHFFFAOYSA-N -1 0 182.179 0.191 10 0 ACAERM COc1ccc(C)nc1[C@@H](N)C(=O)[O-] 214840584 572703920 /nfs/dbraw/zinc/70/39/20/572703920.db2.gz UEWDFJYBXWGPBI-SSDOTTSWSA-N -1 0 196.206 0.483 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](O)C(C)(C)CO 238434414 572703995 /nfs/dbraw/zinc/70/39/95/572703995.db2.gz CZGKFGCXTBVQHO-WDSKDSINSA-N -1 0 176.212 0.087 10 0 ACAERM COc1cncc(N[C@@H](C)C(=O)[O-])n1 70569929 572704081 /nfs/dbraw/zinc/70/40/81/572704081.db2.gz TWCFGIKVQCDUSW-YFKPBYRVSA-N -1 0 197.194 0.370 10 0 ACAERM CCN(C)c1cnc(C(=O)[O-])cn1 70582436 572704336 /nfs/dbraw/zinc/70/43/36/572704336.db2.gz BSQHUXYMVBJEIV-UHFFFAOYSA-N -1 0 181.195 0.631 10 0 ACAERM O=c1[n-]c(CCc2ccccc2)n[nH]1 70584097 572704766 /nfs/dbraw/zinc/70/47/66/572704766.db2.gz FAOANHJTUCORCA-UHFFFAOYSA-N -1 0 189.218 0.883 10 0 ACAERM CC(C)[C@@H]([NH2+][C@H](C)C(=O)[O-])C(=O)[O-] 85231264 572704532 /nfs/dbraw/zinc/70/45/32/572704532.db2.gz MHWYRGPPKCKIQY-PHDIDXHHSA-N -1 0 189.211 0.158 10 0 ACAERM CCCn1nnc(C2(C(=O)[O-])CC2)n1 214840968 572704802 /nfs/dbraw/zinc/70/48/02/572704802.db2.gz UTWZQJMZWPQZLY-UHFFFAOYSA-N -1 0 196.210 0.199 10 0 ACAERM CN(C(C)(C)C(=O)[O-])[S@](C)(=N)=O 404628371 572704832 /nfs/dbraw/zinc/70/48/32/572704832.db2.gz DPNPFMRWDKNBFJ-LBPRGKRZSA-N -1 0 194.256 0.373 10 0 ACAERM CN(C(C)(C)C(=O)[O-])[S@@](C)(=N)=O 404628370 572704932 /nfs/dbraw/zinc/70/49/32/572704932.db2.gz DPNPFMRWDKNBFJ-GFCCVEGCSA-N -1 0 194.256 0.373 10 0 ACAERM O=c1[n-]c(COc2ccccc2)n[nH]1 70584098 572704878 /nfs/dbraw/zinc/70/48/78/572704878.db2.gz PFOWRFFPVSWXSK-UHFFFAOYSA-N -1 0 191.190 0.677 10 0 ACAERM CCCNc1cnc(C(=O)[O-])cn1 70582262 572704885 /nfs/dbraw/zinc/70/48/85/572704885.db2.gz GVQKMSLOMAYRNU-UHFFFAOYSA-N -1 0 181.195 0.997 10 0 ACAERM C[C@@H](O)CCCOCC(=O)[O-] 307874947 572704942 /nfs/dbraw/zinc/70/49/42/572704942.db2.gz NGKFFDJKUXSPMU-ZCFIWIBFSA-N -1 0 162.185 0.249 10 0 ACAERM CCC(=O)NC/C=C\C(=O)[O-] 307874213 572704995 /nfs/dbraw/zinc/70/49/95/572704995.db2.gz MDTOZPNJVKBHQH-ARJAWSKDSA-N -1 0 157.169 0.153 10 0 ACAERM Cc1nccc(N2CC(C(=O)[O-])C2)n1 70569454 572705087 /nfs/dbraw/zinc/70/50/87/572705087.db2.gz HHQBDQRJNXCMTQ-UHFFFAOYSA-N -1 0 193.206 0.306 10 0 ACAERM C[C@H](O)CCCOCC(=O)[O-] 307874946 572705417 /nfs/dbraw/zinc/70/54/17/572705417.db2.gz NGKFFDJKUXSPMU-LURJTMIESA-N -1 0 162.185 0.249 10 0 ACAERM COc1ccc(C)nc1[C@H](N)C(=O)[O-] 214840536 572705591 /nfs/dbraw/zinc/70/55/91/572705591.db2.gz UEWDFJYBXWGPBI-ZETCQYMHSA-N -1 0 196.206 0.483 10 0 ACAERM CCCOCc1n[nH]c(=O)[n-]1 70584109 572705821 /nfs/dbraw/zinc/70/58/21/572705821.db2.gz SDCMLFZRTRQGQT-UHFFFAOYSA-N -1 0 157.173 0.025 10 0 ACAERM COc1cnc(C[C@@H](C)C(=O)[O-])nc1 214839834 572705862 /nfs/dbraw/zinc/70/58/62/572705862.db2.gz XLKOZSQCMVNITM-ZCFIWIBFSA-N -1 0 196.206 0.748 10 0 ACAERM C[C@@H]([C@H](NC=O)C(=O)[O-])C(F)(F)F 238434278 572705895 /nfs/dbraw/zinc/70/58/95/572705895.db2.gz MSXQTNQJHJUCBR-IMJSIDKUSA-N -1 0 199.128 0.384 10 0 ACAERM COc1cncc(N[C@H](C)C(=O)[O-])n1 70569930 572705963 /nfs/dbraw/zinc/70/59/63/572705963.db2.gz TWCFGIKVQCDUSW-RXMQYKEDSA-N -1 0 197.194 0.370 10 0 ACAERM Cc1ccccc1Cc1n[nH]c(=O)[n-]1 70584082 572706071 /nfs/dbraw/zinc/70/60/71/572706071.db2.gz NERZZYLWMYDKTN-UHFFFAOYSA-N -1 0 189.218 0.997 10 0 ACAERM C[C@@H](O)CC(=O)CCCC(=O)[O-] 238426858 572710424 /nfs/dbraw/zinc/71/04/24/572710424.db2.gz QGZMHARWRBKMTK-ZCFIWIBFSA-N -1 0 174.196 0.581 10 0 ACAERM C[C@@H](C[S@@](=O)CCF)C(=O)[O-] 87776844 572712012 /nfs/dbraw/zinc/71/20/12/572712012.db2.gz HLDAXVQCCNGAPM-ULHQUTTKSA-N -1 0 182.216 0.425 10 0 ACAERM CC(=O)OC[C@@H]1C[C@@H]1[C@@H](C)C(=O)[O-] 238426679 572707070 /nfs/dbraw/zinc/70/70/70/572707070.db2.gz FGHGZZRUIADTCT-MHSYXAOVSA-N -1 0 186.207 0.906 10 0 ACAERM C/C(Cl)=C\C[C@H](NC=O)C(=O)[O-] 307879064 572707296 /nfs/dbraw/zinc/70/72/96/572707296.db2.gz CFHOOHFCDYAHMM-NWKRWUBRSA-N -1 0 191.614 0.718 10 0 ACAERM C/C(Cl)=C\C[C@@H](NC=O)C(=O)[O-] 307879063 572707476 /nfs/dbraw/zinc/70/74/76/572707476.db2.gz CFHOOHFCDYAHMM-AOPYWJJESA-N -1 0 191.614 0.718 10 0 ACAERM CO[P@@](=O)(OCC(=O)[O-])[C@@H](C)[NH3+] 238426630 572707479 /nfs/dbraw/zinc/70/74/79/572707479.db2.gz WXHBOGPNTYMLRG-DILCMSKXSA-N -1 0 197.127 0.232 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@H](C)CCF 238425141 572707933 /nfs/dbraw/zinc/70/79/33/572707933.db2.gz OVLIAPHLTCRWIP-IYSWYEEDSA-N -1 0 191.202 0.571 10 0 ACAERM COC[C@@H](N/C=C\C(=O)[O-])C(C)C 308100225 572708099 /nfs/dbraw/zinc/70/80/99/572708099.db2.gz FJALDCGKJVOZNB-PULIVWKDSA-N -1 0 187.239 0.845 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc[nH]c1N(C)C=O 238424872 572708251 /nfs/dbraw/zinc/70/82/51/572708251.db2.gz UZZKCHMZCVUGCZ-ZCFIWIBFSA-N -1 0 196.206 0.795 10 0 ACAERM CC(=O)O[C@H](C(C)=O)[C@H](C)C(=O)[O-] 238435572 572708297 /nfs/dbraw/zinc/70/82/97/572708297.db2.gz KLWMTIUBLNJPJK-FFWSUHOLSA-N -1 0 188.179 0.228 10 0 ACAERM C[C@H](O)CCc1cc(C(=O)[O-])on1 238435870 572708312 /nfs/dbraw/zinc/70/83/12/572708312.db2.gz XSWFGMAPIVPLKL-YFKPBYRVSA-N -1 0 185.179 0.686 10 0 ACAERM CC(=O)O[C@@H](C)C/C=C/C(=O)[O-] 238427708 572708549 /nfs/dbraw/zinc/70/85/49/572708549.db2.gz ZAYRAMHIVBEZRY-QVQDZQDPSA-N -1 0 172.180 0.969 10 0 ACAERM C[C@H](C(=O)[O-])c1cc[nH]c1N(C)C=O 238426549 572708718 /nfs/dbraw/zinc/70/87/18/572708718.db2.gz UZZKCHMZCVUGCZ-LURJTMIESA-N -1 0 196.206 0.795 10 0 ACAERM CO[P@@](=O)(OCC(=O)[O-])[C@H](C)[NH3+] 238426655 572709054 /nfs/dbraw/zinc/70/90/54/572709054.db2.gz WXHBOGPNTYMLRG-LJEIHNFPSA-N -1 0 197.127 0.232 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@H](C)CCF 238425157 572709115 /nfs/dbraw/zinc/70/91/15/572709115.db2.gz OVLIAPHLTCRWIP-VDTYLAMSSA-N -1 0 191.202 0.571 10 0 ACAERM C[C@H](C[S@](=O)CCF)C(=O)[O-] 87776847 572715870 /nfs/dbraw/zinc/71/58/70/572715870.db2.gz HLDAXVQCCNGAPM-GCXOYZPQSA-N -1 0 182.216 0.425 10 0 ACAERM C[C@H](N[C@@H](O)c1ccncc1)C(=O)[O-] 238436031 572709916 /nfs/dbraw/zinc/70/99/16/572709916.db2.gz LCRHTXCZUATJPL-XPUUQOCRSA-N -1 0 196.206 0.135 10 0 ACAERM C[C@H](O)CC(=O)CCCC(=O)[O-] 238424936 572710043 /nfs/dbraw/zinc/71/00/43/572710043.db2.gz QGZMHARWRBKMTK-LURJTMIESA-N -1 0 174.196 0.581 10 0 ACAERM C[C@H](C[S@@](=O)CCF)C(=O)[O-] 87776845 572710051 /nfs/dbraw/zinc/71/00/51/572710051.db2.gz HLDAXVQCCNGAPM-BLTYZCFWSA-N -1 0 182.216 0.425 10 0 ACAERM COC[C@H](N/C=C\C(=O)[O-])C(C)C 308100222 572710550 /nfs/dbraw/zinc/71/05/50/572710550.db2.gz FJALDCGKJVOZNB-LGYSABEFSA-N -1 0 187.239 0.845 10 0 ACAERM CS/C=C\[C@H](NC(C)=O)C(=O)[O-] 307880565 572711238 /nfs/dbraw/zinc/71/12/38/572711238.db2.gz DGOSRIFEORWXMK-SYDCGGLASA-N -1 0 189.236 0.452 10 0 ACAERM CCS(=O)(=O)/C(C)=C\C(=O)[O-] 307880857 572711722 /nfs/dbraw/zinc/71/17/22/572711722.db2.gz ZFFJFOWKVJHNNJ-PLNGDYQASA-N -1 0 178.209 0.410 10 0 ACAERM CC1(/C=C\C(=O)[O-])COC1 714537639 572711770 /nfs/dbraw/zinc/71/17/70/572711770.db2.gz HGRIEJSTTLPMRU-IHWYPQMZSA-N -1 0 142.154 0.664 10 0 ACAERM Cc1ccc(N)cc1-c1n[n-]c(=O)o1 70627114 572711858 /nfs/dbraw/zinc/71/18/58/572711858.db2.gz VEAXJHHQSFAWTM-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM NC(=O)C=C([O-])c1ccccn1 307880593 572712480 /nfs/dbraw/zinc/71/24/80/572712480.db2.gz YSWJZGFRNPHEFH-ALCCZGGFSA-N -1 0 164.164 0.466 10 0 ACAERM O=C([O-])[C@@H](O)COCC(F)(F)F 308097645 572712481 /nfs/dbraw/zinc/71/24/81/572712481.db2.gz DXPWKKAHEVKXQD-VKHMYHEASA-N -1 0 188.101 0.011 10 0 ACAERM O=C([O-])[C@H](O)COCC(F)(F)F 308097644 572712486 /nfs/dbraw/zinc/71/24/86/572712486.db2.gz DXPWKKAHEVKXQD-GSVOUGTGSA-N -1 0 188.101 0.011 10 0 ACAERM CC/C=C\CCOC(=O)C(=O)[O-] 307876038 572713426 /nfs/dbraw/zinc/71/34/26/572713426.db2.gz XABPDXRPSHUPLQ-ARJAWSKDSA-N -1 0 172.180 0.971 10 0 ACAERM CCc1c(C(=O)[O-])nnn1CCF 87777070 572713640 /nfs/dbraw/zinc/71/36/40/572713640.db2.gz PMLRENVBOZDPNI-UHFFFAOYSA-N -1 0 187.174 0.508 10 0 ACAERM C[C@H](CC(=O)[O-])[S@@](=O)CCF 87776851 572713926 /nfs/dbraw/zinc/71/39/26/572713926.db2.gz HXKUXUJQJYTRCW-BLTYZCFWSA-N -1 0 182.216 0.568 10 0 ACAERM NNC[C@H]1CC[C@H](C(=O)[O-])CC1 307626377 572714131 /nfs/dbraw/zinc/71/41/31/572714131.db2.gz HTWFKDDNBROFGO-LJGSYFOKSA-N -1 0 172.228 0.341 10 0 ACAERM CCC[C@@H](O)/C=C\C(=O)[O-] 117596158 572714211 /nfs/dbraw/zinc/71/42/11/572714211.db2.gz PVHOGBOITCMETR-WWVFMHICSA-N -1 0 144.170 0.788 10 0 ACAERM C[C@H](CC(=O)[O-])[S@](=O)CCF 87776853 572714556 /nfs/dbraw/zinc/71/45/56/572714556.db2.gz HXKUXUJQJYTRCW-GCXOYZPQSA-N -1 0 182.216 0.568 10 0 ACAERM O=C([O-])[C@H](NN1CCCCC1)C1CC1 236436455 572714957 /nfs/dbraw/zinc/71/49/57/572714957.db2.gz FKUAGHHQGWYQGO-SECBINFHSA-N -1 0 198.266 0.840 10 0 ACAERM C[C@@H](CC(=O)[O-])[S@@](=O)CCF 87776850 572715439 /nfs/dbraw/zinc/71/54/39/572715439.db2.gz HXKUXUJQJYTRCW-ULHQUTTKSA-N -1 0 182.216 0.568 10 0 ACAERM NC(=O)C=C([O-])c1ccncc1 307878368 572715624 /nfs/dbraw/zinc/71/56/24/572715624.db2.gz VGIVMLGNUUTLDQ-ALCCZGGFSA-N -1 0 164.164 0.466 10 0 ACAERM CS(C)(=O)=NC/C=C\C(=O)[O-] 307881138 572715700 /nfs/dbraw/zinc/71/57/00/572715700.db2.gz QVMAZSXBFUUHNM-ARJAWSKDSA-N -1 0 177.225 0.355 10 0 ACAERM O=C([O-])c1nnn(CCF)c1C1CC1 87777074 572715864 /nfs/dbraw/zinc/71/58/64/572715864.db2.gz XLTLGFODGJANIA-UHFFFAOYSA-N -1 0 199.185 0.823 10 0 ACAERM CCC[C@H](O)/C=C\C(=O)[O-] 117596161 572715991 /nfs/dbraw/zinc/71/59/91/572715991.db2.gz PVHOGBOITCMETR-XSIKTDMUSA-N -1 0 144.170 0.788 10 0 ACAERM C[C@@H](C[S@](=O)CCF)C(=O)[O-] 87776846 572716457 /nfs/dbraw/zinc/71/64/57/572716457.db2.gz HLDAXVQCCNGAPM-DYEAUMGKSA-N -1 0 182.216 0.425 10 0 ACAERM C[C@@H](O)CNc1cnccc1C(=O)[O-] 235227575 572716827 /nfs/dbraw/zinc/71/68/27/572716827.db2.gz LJLVPUPTYPPTQM-ZCFIWIBFSA-N -1 0 196.206 0.573 10 0 ACAERM C[C@@H](CC(=O)[O-])[S@](=O)CCF 87776852 572717170 /nfs/dbraw/zinc/71/71/70/572717170.db2.gz HXKUXUJQJYTRCW-DYEAUMGKSA-N -1 0 182.216 0.568 10 0 ACAERM C[N@H+](CCN/C=C\C(=O)[O-])C1CC1 308098667 572717244 /nfs/dbraw/zinc/71/72/44/572717244.db2.gz CTWCSWIRHMBMTA-PLNGDYQASA-N -1 0 184.239 0.269 10 0 ACAERM COCOc1c(N)cccc1C(=O)[O-] 116491792 572717592 /nfs/dbraw/zinc/71/75/92/572717592.db2.gz XBROALKMENADCV-UHFFFAOYSA-N -1 0 197.190 0.950 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1NCC(F)F 236434918 572718590 /nfs/dbraw/zinc/71/85/90/572718590.db2.gz WYGRNLMMSXWNPL-UHNVWZDZSA-N -1 0 179.166 0.704 10 0 ACAERM COC(=O)Nc1cc(C(=O)[O-])ccn1 70656096 572720548 /nfs/dbraw/zinc/72/05/48/572720548.db2.gz KFMDFDUFCSDKST-UHFFFAOYSA-N -1 0 196.162 0.958 10 0 ACAERM CCn1ccnc1/C=C(\N)C(=O)[O-] 308099289 572720963 /nfs/dbraw/zinc/72/09/63/572720963.db2.gz DRXOMMCCQVMJPS-WAYWQWQTSA-N -1 0 181.195 0.287 10 0 ACAERM S=c1[n-]nnn1[C@@H]1C[C@H]2CC[C@@H]1O2 87792280 572721116 /nfs/dbraw/zinc/72/11/16/572721116.db2.gz PVEVXIKBMCSAOS-PBXRRBTRSA-N -1 0 198.251 0.454 10 0 ACAERM CC(C)c1nc(CCC(=O)[O-])n(C)n1 54698025 572721255 /nfs/dbraw/zinc/72/12/55/572721255.db2.gz CAQIRPBOOMHQLC-UHFFFAOYSA-N -1 0 197.238 0.956 10 0 ACAERM S=c1[n-]nnn1[C@H]1C[C@H]2CC[C@@H]1O2 87792281 572721297 /nfs/dbraw/zinc/72/12/97/572721297.db2.gz PVEVXIKBMCSAOS-SRQIZXRXSA-N -1 0 198.251 0.454 10 0 ACAERM C[C@@H](O)CNc1ccc(C(=O)[O-])o1 235226008 572722058 /nfs/dbraw/zinc/72/20/58/572722058.db2.gz KSOFYXXJNRZYAP-RXMQYKEDSA-N -1 0 185.179 0.771 10 0 ACAERM COC(=O)Nc1cnccc1C(=O)[O-] 70655512 572722731 /nfs/dbraw/zinc/72/27/31/572722731.db2.gz CZCCXLOGGWUGME-UHFFFAOYSA-N -1 0 196.162 0.958 10 0 ACAERM O=C([O-])[C@@H](Nn1cccc1)C1CC1 236435518 572722871 /nfs/dbraw/zinc/72/28/71/572722871.db2.gz JDFXPSILMOSYFF-QMMMGPOBSA-N -1 0 180.207 0.895 10 0 ACAERM O=C([O-])/C=C/CNCC(F)F 236438101 572723395 /nfs/dbraw/zinc/72/33/95/572723395.db2.gz OSBIEYCGMSOUNK-OWOJBTEDSA-N -1 0 165.139 0.482 10 0 ACAERM C[C@H](O)C[C@H]1CC[C@@H](CC(=O)[O-])O1 238450772 572723888 /nfs/dbraw/zinc/72/38/88/572723888.db2.gz NVSCLYAJIXMTPR-RNJXMRFFSA-N -1 0 188.223 0.780 10 0 ACAERM COc1cc(=O)n2[n-]ccc2n1 238452670 572724248 /nfs/dbraw/zinc/72/42/48/572724248.db2.gz OCPQHOYQKVGHDY-UHFFFAOYSA-N -1 0 165.152 0.031 10 0 ACAERM CCC/C(C(=O)[O-])=C(/C)C(N)=O 116514542 572724252 /nfs/dbraw/zinc/72/42/52/572724252.db2.gz UMAXDGLGBHNBGD-AATRIKPKSA-N -1 0 171.196 0.673 10 0 ACAERM O=C([O-])/C=C/CNN1CCCCC1 236439759 572725830 /nfs/dbraw/zinc/72/58/30/572725830.db2.gz WRCRIBRWQWEWBB-SNAWJCMRSA-N -1 0 184.239 0.618 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1NCC(F)F 236437870 572724482 /nfs/dbraw/zinc/72/44/82/572724482.db2.gz WYGRNLMMSXWNPL-RFZPGFLSSA-N -1 0 179.166 0.704 10 0 ACAERM CC(=O)[C@H](CCC(=O)[O-])[C@H](C)O 238457733 572724667 /nfs/dbraw/zinc/72/46/67/572724667.db2.gz NVRWJRCPBUHSDD-CAHLUQPWSA-N -1 0 174.196 0.437 10 0 ACAERM C[C@H](N/C=C\C(=O)[O-])[C@H]1CCOC1 308104705 572725116 /nfs/dbraw/zinc/72/51/16/572725116.db2.gz JZFSYPPANNVXKO-ABXVWLFBSA-N -1 0 185.223 0.599 10 0 ACAERM C[C@H](O)Cc1ccc(CC(=O)[O-])o1 238451912 572725202 /nfs/dbraw/zinc/72/52/02/572725202.db2.gz URHTUBVJLVPQHC-LURJTMIESA-N -1 0 184.191 0.830 10 0 ACAERM C[C@H](O)[C@@H](CC(=O)[O-])n1ccnc1 238457559 572725518 /nfs/dbraw/zinc/72/55/18/572725518.db2.gz UDSVHJYKXXWPNA-NKWVEPMBSA-N -1 0 184.195 0.280 10 0 ACAERM O=C([O-])/C=C/CNCc1ccon1 236439671 572726519 /nfs/dbraw/zinc/72/65/19/572726519.db2.gz OSLIGEJAUZQISE-OWOJBTEDSA-N -1 0 182.179 0.405 10 0 ACAERM CC(C)CO[N-]C(=O)C(C)(C)O 308104445 572727010 /nfs/dbraw/zinc/72/70/10/572727010.db2.gz HGJOKLCCKVMBHE-UHFFFAOYSA-N -1 0 175.228 0.461 10 0 ACAERM Cn1ccnc1-n1ccc(C(=O)[O-])n1 70707950 572727761 /nfs/dbraw/zinc/72/77/61/572727761.db2.gz KGGCPGQXNWUPFH-UHFFFAOYSA-N -1 0 192.178 0.304 10 0 ACAERM CCCNc1nc(OCC)nc(=O)[n-]1 87841803 572727824 /nfs/dbraw/zinc/72/78/24/572727824.db2.gz ONWMCCAWPUEHQV-UHFFFAOYSA-N -1 0 198.226 0.386 10 0 ACAERM O=C([O-])/C=C/CNn1cccc1 236441285 572727844 /nfs/dbraw/zinc/72/78/44/572727844.db2.gz ZTJPSCPTPFZUOB-ONEGZZNKSA-N -1 0 166.180 0.672 10 0 ACAERM CCCOc1nc(NCC)[n-]c(=O)n1 87841862 572728131 /nfs/dbraw/zinc/72/81/31/572728131.db2.gz WBMBZMPXOPICIQ-UHFFFAOYSA-N -1 0 198.226 0.386 10 0 ACAERM O=C([O-])[C@H](Nn1cccc1)C1CC1 236442358 572728385 /nfs/dbraw/zinc/72/83/85/572728385.db2.gz JDFXPSILMOSYFF-MRVPVSSYSA-N -1 0 180.207 0.895 10 0 ACAERM CC[NH2+][C@@](C)(CC(=O)[O-])[P@@H](=O)[O-] 307885744 572728480 /nfs/dbraw/zinc/72/84/80/572728480.db2.gz KAUZYCYRIAUHJG-ZCFIWIBFSA-N -1 0 195.155 0.254 10 0 ACAERM C[C@H](N[C@H]1CO[N-]C1=O)c1ccco1 307628469 572728616 /nfs/dbraw/zinc/72/86/16/572728616.db2.gz KGVAVPPRYCWMTM-BQBZGAKWSA-N -1 0 196.206 0.360 10 0 ACAERM O=C([O-])/C=C/NCCCOCC1CC1 236442509 572728645 /nfs/dbraw/zinc/72/86/45/572728645.db2.gz WCFAJUCZEJOJAQ-GQCTYLIASA-N -1 0 199.250 0.991 10 0 ACAERM CO[C@H](O)C[C@H](C)CC(=O)[O-] 307893969 572732982 /nfs/dbraw/zinc/73/29/82/572732982.db2.gz HPZSOWZLKGTHGD-VDTYLAMSSA-N -1 0 162.185 0.452 10 0 ACAERM Cc1cc(C)n(C[C@](C)(O)C(=O)[O-])n1 70713736 572728664 /nfs/dbraw/zinc/72/86/64/572728664.db2.gz ZKFUZSYURYTIPU-VIFPVBQESA-N -1 0 198.222 0.336 10 0 ACAERM Cc1c(C(=O)[O-])cnn1CCCO 70706758 572729252 /nfs/dbraw/zinc/72/92/52/572729252.db2.gz GLEMFXLWJBHESS-UHFFFAOYSA-N -1 0 184.195 0.272 10 0 ACAERM O=C([O-])/C=C/c1nnc2sccn12 77092902 572729985 /nfs/dbraw/zinc/72/99/85/572729985.db2.gz QEGSCKRFAVWGQA-OWOJBTEDSA-N -1 0 195.203 0.889 10 0 ACAERM CC(C)SC[C@@](C)(O)C(=O)[O-] 70713501 572729988 /nfs/dbraw/zinc/72/99/88/572729988.db2.gz ZUVLDFDAIUSXRM-SSDOTTSWSA-N -1 0 178.253 0.964 10 0 ACAERM COC[C@H](C)n1ccc(C(=O)[O-])n1 70707455 572729992 /nfs/dbraw/zinc/72/99/92/572729992.db2.gz GNXVEKFDQVBOPB-LURJTMIESA-N -1 0 184.195 0.789 10 0 ACAERM O=C([O-])c1ccnn1C[C@H]1CCCO1 70707781 572729069 /nfs/dbraw/zinc/72/90/69/572729069.db2.gz UBGZTBIKFUQCJZ-SSDOTTSWSA-N -1 0 196.206 0.760 10 0 ACAERM O=C([O-])/C=C/NCCOCC1CC1 236442612 572729085 /nfs/dbraw/zinc/72/90/85/572729085.db2.gz OJEAWDSVWRIDJZ-ONEGZZNKSA-N -1 0 185.223 0.601 10 0 ACAERM O=C([O-])/C=C/NCCOCC(F)F 236442602 572729258 /nfs/dbraw/zinc/72/92/58/572729258.db2.gz UKLXLUOYHBYIHG-OWOJBTEDSA-N -1 0 195.165 0.456 10 0 ACAERM CC[NH2+][C@](C)(CC(=O)[O-])[P@@H](=O)[O-] 307885742 572729277 /nfs/dbraw/zinc/72/92/77/572729277.db2.gz KAUZYCYRIAUHJG-LURJTMIESA-N -1 0 195.155 0.254 10 0 ACAERM Cc1ccn(C[C@](C)(O)C(=O)[O-])n1 70713970 572729327 /nfs/dbraw/zinc/72/93/27/572729327.db2.gz VEVGCTMMUYJRBZ-QMMMGPOBSA-N -1 0 184.195 0.027 10 0 ACAERM Cc1nc([C@@H](C)[C@H](C)C(=O)[O-])n(C)n1 235239044 572729328 /nfs/dbraw/zinc/72/93/28/572729328.db2.gz RLCHYDUZGFZPEH-WDSKDSINSA-N -1 0 197.238 0.948 10 0 ACAERM O=C([O-])c1ccn(C[C@H]2CCOC2)n1 70707717 572729470 /nfs/dbraw/zinc/72/94/70/572729470.db2.gz KFOHRORWSBFYBP-SSDOTTSWSA-N -1 0 196.206 0.618 10 0 ACAERM O=C([O-])c1ccn(C[C@@H]2CCOC2)n1 70707716 572729642 /nfs/dbraw/zinc/72/96/42/572729642.db2.gz KFOHRORWSBFYBP-ZETCQYMHSA-N -1 0 196.206 0.618 10 0 ACAERM Cc1ncn(C[C@](C)(O)C(=O)[O-])c1C 70713880 572730808 /nfs/dbraw/zinc/73/08/08/572730808.db2.gz DNZOHIBUSWWLAI-VIFPVBQESA-N -1 0 198.222 0.336 10 0 ACAERM C[C@H](N[C@@H]1CO[N-]C1=O)c1ccco1 307628470 572730099 /nfs/dbraw/zinc/73/00/99/572730099.db2.gz KGVAVPPRYCWMTM-NKWVEPMBSA-N -1 0 196.206 0.360 10 0 ACAERM Cc1ncn(C[C@@](C)(O)C(=O)[O-])c1C 70713881 572730150 /nfs/dbraw/zinc/73/01/50/572730150.db2.gz DNZOHIBUSWWLAI-SECBINFHSA-N -1 0 198.222 0.336 10 0 ACAERM O=C([O-])c1ccnn1C[C@@H]1CCCO1 70707778 572730159 /nfs/dbraw/zinc/73/01/59/572730159.db2.gz UBGZTBIKFUQCJZ-ZETCQYMHSA-N -1 0 196.206 0.760 10 0 ACAERM C/C=C/C=C\[C@@H](O)S(=O)(=O)[O-] 307890636 572730222 /nfs/dbraw/zinc/73/02/22/572730222.db2.gz DGQCOKABESYFAD-MXMFELRBSA-N -1 0 178.209 0.325 10 0 ACAERM O=C([O-])/C=C/NCC[C@H]1CCCO1 236442659 572730254 /nfs/dbraw/zinc/73/02/54/572730254.db2.gz WFARZUABUJBBJO-YZCDNWJKSA-N -1 0 185.223 0.743 10 0 ACAERM O=C([O-])/C=C/NCC[C@@H]1CCOC1 236442651 572730525 /nfs/dbraw/zinc/73/05/25/572730525.db2.gz BWCQDQBKDYTUBA-IBDUZEINSA-N -1 0 185.223 0.601 10 0 ACAERM C[C@@H](N[C@@H]1CO[N-]C1=O)c1ccco1 307628471 572730537 /nfs/dbraw/zinc/73/05/37/572730537.db2.gz KGVAVPPRYCWMTM-RNFRBKRXSA-N -1 0 196.206 0.360 10 0 ACAERM C[C@]1(CN/C=C\C(=O)[O-])CCCO1 308101104 572730708 /nfs/dbraw/zinc/73/07/08/572730708.db2.gz DZGJCIGBMKKIFK-AZVKUDOFSA-N -1 0 185.223 0.743 10 0 ACAERM O=C([O-])/C=C/NCCn1cccn1 236443373 572730779 /nfs/dbraw/zinc/73/07/79/572730779.db2.gz XCXQNHFDLVGDRR-DUXPYHPUSA-N -1 0 181.195 0.071 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)c1nc(N)n[nH]1 235238853 572730801 /nfs/dbraw/zinc/73/08/01/572730801.db2.gz ZVUYQOVDRPYQCN-IMJSIDKUSA-N -1 0 184.199 0.211 10 0 ACAERM O=C1[N-]C(=S)O/C1=C\C1CC1 307888917 572733144 /nfs/dbraw/zinc/73/31/44/572733144.db2.gz BEYVMIBQZWRRCY-HYXAFXHYSA-N -1 0 169.205 0.712 10 0 ACAERM Cc1cc(C)n(C[C@@](C)(O)C(=O)[O-])n1 70713737 572730841 /nfs/dbraw/zinc/73/08/41/572730841.db2.gz ZKFUZSYURYTIPU-SECBINFHSA-N -1 0 198.222 0.336 10 0 ACAERM C/C=C/C=C\[C@H](O)S(=O)(=O)[O-] 307890635 572730852 /nfs/dbraw/zinc/73/08/52/572730852.db2.gz DGQCOKABESYFAD-BJKUDPBJSA-N -1 0 178.209 0.325 10 0 ACAERM Cc1ccn(C[C@@](C)(O)C(=O)[O-])n1 70713971 572730858 /nfs/dbraw/zinc/73/08/58/572730858.db2.gz VEVGCTMMUYJRBZ-MRVPVSSYSA-N -1 0 184.195 0.027 10 0 ACAERM O=C([O-])/C=C/NCCc1ccncc1 236443348 572730890 /nfs/dbraw/zinc/73/08/90/572730890.db2.gz RMOREKBNYFMHOP-XBXARRHUSA-N -1 0 192.218 0.812 10 0 ACAERM O=C([O-])[C@H]1[C@H]2CC[C@H](C2)C[C@H]1O 307628859 572730950 /nfs/dbraw/zinc/73/09/50/572730950.db2.gz KRQNUIGMTGOPML-CWKFCGSDSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])/C=C/NCCc1cccnc1 236443324 572731117 /nfs/dbraw/zinc/73/11/17/572731117.db2.gz LQSQEGDQWVTBME-QPJJXVBHSA-N -1 0 192.218 0.812 10 0 ACAERM O=C([O-])/C=C/NCC[C@@H]1CCCO1 236442645 572731430 /nfs/dbraw/zinc/73/14/30/572731430.db2.gz WFARZUABUJBBJO-JQTRYQTASA-N -1 0 185.223 0.743 10 0 ACAERM CC(C)CONC(=O)/C=C\C(=O)[O-] 308109833 572731627 /nfs/dbraw/zinc/73/16/27/572731627.db2.gz YMURQHHXLGCZNH-ARJAWSKDSA-N -1 0 187.195 0.331 10 0 ACAERM COc1cc[nH]c1[C@H]([NH3+])CC(=O)[O-] 308102514 572731764 /nfs/dbraw/zinc/73/17/64/572731764.db2.gz HYXGYNXVKKOSSF-RXMQYKEDSA-N -1 0 184.195 0.498 10 0 ACAERM CC(C)CC1=N/C(=C\C(=O)[O-])C(=O)O1 714539694 572732010 /nfs/dbraw/zinc/73/20/10/572732010.db2.gz KBVCTIQPPIPHAZ-XQRVVYSFSA-N -1 0 197.190 0.956 10 0 ACAERM O=C([O-])/C=C/NCCn1ccnc1 236443383 572732063 /nfs/dbraw/zinc/73/20/63/572732063.db2.gz QQVHVIKSNBGWGW-OWOJBTEDSA-N -1 0 181.195 0.071 10 0 ACAERM O=C([O-])C=CNOCC(F)(F)F 236444228 572732338 /nfs/dbraw/zinc/73/23/38/572732338.db2.gz STSXPIACHJMVCT-OWOJBTEDSA-N -1 0 185.101 0.668 10 0 ACAERM O=C([O-])/C=C/NCC[C@H]1CCOC1 236442664 572732571 /nfs/dbraw/zinc/73/25/71/572732571.db2.gz BWCQDQBKDYTUBA-NCJLJLRUSA-N -1 0 185.223 0.601 10 0 ACAERM Cc1nnc([C@@H](C)[C@H](C)C(=O)[O-])n1C 235239984 572733295 /nfs/dbraw/zinc/73/32/95/572733295.db2.gz GWDSTZOTKMGYRH-WDSKDSINSA-N -1 0 197.238 0.948 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]2CC(=O)[C@H]21 54967289 572733393 /nfs/dbraw/zinc/73/33/93/572733393.db2.gz YVUNGMRDHUNPJE-KZLJYQGOSA-N -1 0 154.165 0.686 10 0 ACAERM C/C=C/C[N@H+](C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377314 572733719 /nfs/dbraw/zinc/73/37/19/572733719.db2.gz MQHDULPDOSSHSD-DXMIZCBPSA-N -1 0 199.250 0.594 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)c1nc(N)n(C)n1 235239719 572733932 /nfs/dbraw/zinc/73/39/32/572733932.db2.gz RZTWQGMUUIRRBQ-WHFBIAKZSA-N -1 0 198.226 0.222 10 0 ACAERM C[C@H](O)[C@H]1C[C@@H]1C(=O)[O-] 196672493 572733995 /nfs/dbraw/zinc/73/39/95/572733995.db2.gz SVSWUJFENQZMSU-LMVFSUKVSA-N -1 0 130.143 0.088 10 0 ACAERM C[C@@H]1COCC[C@@H]1N/C=C\C(=O)[O-] 308106761 572734400 /nfs/dbraw/zinc/73/44/00/572734400.db2.gz HQVILGTWHAXMSF-KTXBOUKSSA-N -1 0 185.223 0.599 10 0 ACAERM C[C@@H]1COCC[C@H]1N/C=C\C(=O)[O-] 308106760 572734431 /nfs/dbraw/zinc/73/44/31/572734431.db2.gz HQVILGTWHAXMSF-CVIXOHNVSA-N -1 0 185.223 0.599 10 0 ACAERM CC/C=C/CC(=O)NCC(=O)[O-] 307894245 572734712 /nfs/dbraw/zinc/73/47/12/572734712.db2.gz WPLGEWDOQHCDJL-ONEGZZNKSA-N -1 0 171.196 0.544 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)c1ncnn1C 235239935 572734939 /nfs/dbraw/zinc/73/49/39/572734939.db2.gz ZOLBHOPTLAVPPP-WDSKDSINSA-N -1 0 183.211 0.639 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)c1nc[nH]n1 235239828 572735090 /nfs/dbraw/zinc/73/50/90/572735090.db2.gz AKMKDLRMOMWDBZ-WHFBIAKZSA-N -1 0 169.184 0.629 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)c1nc[nH]n1 235328757 572735425 /nfs/dbraw/zinc/73/54/25/572735425.db2.gz AKMKDLRMOMWDBZ-UHNVWZDZSA-N -1 0 169.184 0.629 10 0 ACAERM CO[C@@H](O)C[C@@H](C)CC(=O)[O-] 307893957 572735429 /nfs/dbraw/zinc/73/54/29/572735429.db2.gz HPZSOWZLKGTHGD-CAHLUQPWSA-N -1 0 162.185 0.452 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1NCC(F)F 236450027 572735980 /nfs/dbraw/zinc/73/59/80/572735980.db2.gz WYGRNLMMSXWNPL-WHFBIAKZSA-N -1 0 179.166 0.704 10 0 ACAERM Cc1nnc([C@H](C)[C@H](C)C(=O)[O-])n1C 235328840 572736111 /nfs/dbraw/zinc/73/61/11/572736111.db2.gz GWDSTZOTKMGYRH-RITPCOANSA-N -1 0 197.238 0.948 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)c1nc(N)n(C)n1 235328701 572736723 /nfs/dbraw/zinc/73/67/23/572736723.db2.gz RZTWQGMUUIRRBQ-UHNVWZDZSA-N -1 0 198.226 0.222 10 0 ACAERM COC(=O)/C=C\C/C=C/C(=O)[O-] 307889890 572736865 /nfs/dbraw/zinc/73/68/65/572736865.db2.gz OXCQFVYVBINZDZ-UZNMPDEFSA-N -1 0 170.164 0.747 10 0 ACAERM COC(=O)/C=C/C/C=C\C(=O)[O-] 307889888 572737379 /nfs/dbraw/zinc/73/73/79/572737379.db2.gz OXCQFVYVBINZDZ-CIIODKQPSA-N -1 0 170.164 0.747 10 0 ACAERM CC/C=C\[C@H](O)S(=O)(=O)[O-] 307889374 572737422 /nfs/dbraw/zinc/73/74/22/572737422.db2.gz BMPAKIPSLKZILD-CLBPYYFESA-N -1 0 166.198 0.159 10 0 ACAERM Cc1nc([C@H](C)[C@H](C)C(=O)[O-])n(C)n1 235328245 572737430 /nfs/dbraw/zinc/73/74/30/572737430.db2.gz RLCHYDUZGFZPEH-RITPCOANSA-N -1 0 197.238 0.948 10 0 ACAERM COC(=O)CC=CC(=O)C(=O)[O-] 307889313 572737616 /nfs/dbraw/zinc/73/76/16/572737616.db2.gz OIBKZDZZNMNCAY-VOERYJCWSA-N -1 0 172.136 0.242 10 0 ACAERM CO[C@H]1CC[C@@H](N/C=C/C(=O)[O-])C1 234817387 572737722 /nfs/dbraw/zinc/73/77/22/572737722.db2.gz YLKAGCXZIJPFNX-VWFQECGMSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)c1nc(N)n[nH]1 235328121 572737757 /nfs/dbraw/zinc/73/77/57/572737757.db2.gz ZVUYQOVDRPYQCN-DMTCNVIQSA-N -1 0 184.199 0.211 10 0 ACAERM CC/C=C\[C@@H](O)S(=O)(=O)[O-] 307889375 572737921 /nfs/dbraw/zinc/73/79/21/572737921.db2.gz BMPAKIPSLKZILD-XUELKZDXSA-N -1 0 166.198 0.159 10 0 ACAERM COC(=O)/C=C\C/C=C\C(=O)[O-] 307889889 572738044 /nfs/dbraw/zinc/73/80/44/572738044.db2.gz OXCQFVYVBINZDZ-GLIMQPGKSA-N -1 0 170.164 0.747 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](O)C(C)(C)CO 238478261 572738485 /nfs/dbraw/zinc/73/84/85/572738485.db2.gz CZGKFGCXTBVQHO-PHDIDXHHSA-N -1 0 176.212 0.087 10 0 ACAERM C/C(Cl)=C/C[C@@H](NC=O)C(=O)[O-] 238480988 572738549 /nfs/dbraw/zinc/73/85/49/572738549.db2.gz CFHOOHFCDYAHMM-HYIMLASBSA-N -1 0 191.614 0.718 10 0 ACAERM CC[C@H]1CC[C@@](NC=O)(C(=O)[O-])C1 70764229 572738731 /nfs/dbraw/zinc/73/87/31/572738731.db2.gz AJTZXCRCMWGVSX-CBAPKCEASA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@@H]1CC[C@@](NC=O)(C(=O)[O-])C1 70764228 572739073 /nfs/dbraw/zinc/73/90/73/572739073.db2.gz AJTZXCRCMWGVSX-APPZFPTMSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1NCC(F)F 236453871 572739128 /nfs/dbraw/zinc/73/91/28/572739128.db2.gz WYGRNLMMSXWNPL-CRCLSJGQSA-N -1 0 179.166 0.704 10 0 ACAERM C[C@H](O)[C@H](CC(=O)[O-])n1ccnc1 238483768 572739147 /nfs/dbraw/zinc/73/91/47/572739147.db2.gz UDSVHJYKXXWPNA-BQBZGAKWSA-N -1 0 184.195 0.280 10 0 ACAERM C/C(Cl)=C/C[C@H](NC=O)C(=O)[O-] 238481056 572739469 /nfs/dbraw/zinc/73/94/69/572739469.db2.gz CFHOOHFCDYAHMM-YTGOSFIHSA-N -1 0 191.614 0.718 10 0 ACAERM CC(=O)[C@@H](CCC(=O)[O-])[C@H](C)O 238483936 572739548 /nfs/dbraw/zinc/73/95/48/572739548.db2.gz NVRWJRCPBUHSDD-FSPLSTOPSA-N -1 0 174.196 0.437 10 0 ACAERM C[C@H]([C@@H](NC=O)C(=O)[O-])C(F)(F)F 238478083 572739611 /nfs/dbraw/zinc/73/96/11/572739611.db2.gz MSXQTNQJHJUCBR-QWWZWVQMSA-N -1 0 199.128 0.384 10 0 ACAERM CC(=O)OC[C@@H]1C[C@H]1[C@@H](C)C(=O)[O-] 238482135 572739897 /nfs/dbraw/zinc/73/98/97/572739897.db2.gz FGHGZZRUIADTCT-DTLFHODZSA-N -1 0 186.207 0.906 10 0 ACAERM CC[C@H]1CC[C@](NC=O)(C(=O)[O-])C1 70764227 572740231 /nfs/dbraw/zinc/74/02/31/572740231.db2.gz AJTZXCRCMWGVSX-IONNQARKSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)O[C@@H](C(C)=O)[C@@H](C)C(=O)[O-] 238479943 572740410 /nfs/dbraw/zinc/74/04/10/572740410.db2.gz KLWMTIUBLNJPJK-CLZZGJSISA-N -1 0 188.179 0.228 10 0 ACAERM CC[C@@H]1CC[C@](NC=O)(C(=O)[O-])C1 70764226 572740757 /nfs/dbraw/zinc/74/07/57/572740757.db2.gz AJTZXCRCMWGVSX-VXNVDRBHSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1[NH2+]Cc1ccon1 236451034 572740882 /nfs/dbraw/zinc/74/08/82/572740882.db2.gz PUAKEENKNRFUET-YUMQZZPRSA-N -1 0 196.206 0.627 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1SCCCO 87919846 572742576 /nfs/dbraw/zinc/74/25/76/572742576.db2.gz LHOBXUWFZZLASP-RNFRBKRXSA-N -1 0 190.264 0.965 10 0 ACAERM Cc1ccc([C@@H](CC(=O)[O-])NN)cc1 238473724 572742775 /nfs/dbraw/zinc/74/27/75/572742775.db2.gz GVWMKYLYVYWYRT-SECBINFHSA-N -1 0 194.234 0.974 10 0 ACAERM C[C@@H]1CCC[C@@H]1NC(=O)/C=C/C(=O)[O-] 70829316 572743342 /nfs/dbraw/zinc/74/33/42/572743342.db2.gz GXJUPDOBZQGMMZ-KTERXBQFSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)c1nncn1C 235329379 572743743 /nfs/dbraw/zinc/74/37/43/572743743.db2.gz RDUDILWEDKMZDR-RITPCOANSA-N -1 0 183.211 0.639 10 0 ACAERM CCNC(=O)Nc1cc(C(=O)[O-])n[nH]1 70821211 572743934 /nfs/dbraw/zinc/74/39/34/572743934.db2.gz JGTNJHLTHXVBPA-UHFFFAOYSA-N -1 0 198.182 0.249 10 0 ACAERM COC[C@H](C)N/C=C\C(=O)[O-] 307898184 572743942 /nfs/dbraw/zinc/74/39/42/572743942.db2.gz OFGLOSJVAAEWAD-SYDCGGLASA-N -1 0 159.185 0.209 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)N[C@@H]1C[C@@H]1C 70801233 572743972 /nfs/dbraw/zinc/74/39/72/572743972.db2.gz JVORGEUJOMHCDQ-ZHMNBRLASA-N -1 0 197.234 0.932 10 0 ACAERM CC(=O)c1cnn(CC(=O)[O-])c1C 70824748 572744184 /nfs/dbraw/zinc/74/41/84/572744184.db2.gz VPSXXRGOPPCIRQ-UHFFFAOYSA-N -1 0 182.179 0.479 10 0 ACAERM O=C([O-])/C=C/NCCCCF 307898522 572744694 /nfs/dbraw/zinc/74/46/94/572744694.db2.gz KWJVYPNLRUKNFU-ZZXKWVIFSA-N -1 0 161.176 0.924 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)N[C@@H]1C[C@H]1C 70801231 572744702 /nfs/dbraw/zinc/74/47/02/572744702.db2.gz JVORGEUJOMHCDQ-KWTLAKOMSA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])/C=C\NCCCCF 307898520 572744734 /nfs/dbraw/zinc/74/47/34/572744734.db2.gz KWJVYPNLRUKNFU-UTCJRWHESA-N -1 0 161.176 0.924 10 0 ACAERM C[C@H]1CCC[C@@H]1NC(=O)/C=C/C(=O)[O-] 70829321 572744762 /nfs/dbraw/zinc/74/47/62/572744762.db2.gz GXJUPDOBZQGMMZ-JBGJSGBSSA-N -1 0 197.234 0.932 10 0 ACAERM COC[C@@H](C)N/C=C\C(=O)[O-] 307898183 572744788 /nfs/dbraw/zinc/74/47/88/572744788.db2.gz OFGLOSJVAAEWAD-KGJQDRRLSA-N -1 0 159.185 0.209 10 0 ACAERM CC(C)(C)ONC=CC(=O)[O-] 307898189 572744841 /nfs/dbraw/zinc/74/48/41/572744841.db2.gz OHDWEVFCDKCFMG-PLNGDYQASA-N -1 0 159.185 0.904 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1SCCCO 87919845 572744938 /nfs/dbraw/zinc/74/49/38/572744938.db2.gz LHOBXUWFZZLASP-RQJHMYQMSA-N -1 0 190.264 0.965 10 0 ACAERM C[C@H]1CCC[C@H]1NC(=O)/C=C/C(=O)[O-] 70829330 572744940 /nfs/dbraw/zinc/74/49/40/572744940.db2.gz GXJUPDOBZQGMMZ-LXBADBFVSA-N -1 0 197.234 0.932 10 0 ACAERM CCOC(=O)Nc1cc(C(=O)[O-])n[nH]1 70821201 572745612 /nfs/dbraw/zinc/74/56/12/572745612.db2.gz NRUYFONIQOAHLB-UHFFFAOYSA-N -1 0 199.166 0.676 10 0 ACAERM C[C@@H]1CCC[C@H]1NC(=O)/C=C/C(=O)[O-] 70829326 572745669 /nfs/dbraw/zinc/74/56/69/572745669.db2.gz GXJUPDOBZQGMMZ-ZZTMBZGHSA-N -1 0 197.234 0.932 10 0 ACAERM CS(C)(=O)=NCCCC(=O)[O-] 307635459 572745751 /nfs/dbraw/zinc/74/57/51/572745751.db2.gz RPAAHOIHXRHZLI-UHFFFAOYSA-N -1 0 179.241 0.579 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)N[C@H]1C[C@@H]1C 70801229 572746051 /nfs/dbraw/zinc/74/60/51/572746051.db2.gz JVORGEUJOMHCDQ-YHODWOBOSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@H](CCN=[S@](C)(N)=O)C(=O)[O-] 404728909 572746302 /nfs/dbraw/zinc/74/63/02/572746302.db2.gz TTYZGONHAKOLAB-KQDJYFMNSA-N -1 0 194.256 0.069 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)N[C@H]1C[C@H]1C 70801227 572746423 /nfs/dbraw/zinc/74/64/23/572746423.db2.gz JVORGEUJOMHCDQ-QLWBLEIISA-N -1 0 197.234 0.932 10 0 ACAERM CC[C@H](COC)[C@@H](O)C(=O)[O-] 85446504 572746601 /nfs/dbraw/zinc/74/66/01/572746601.db2.gz KUGPKTDYZKVKGD-PHDIDXHHSA-N -1 0 162.185 0.105 10 0 ACAERM C[C@H]1CCC[C@H]1N1C(=O)[N-]C(=O)C1=O 70833858 572746817 /nfs/dbraw/zinc/74/68/17/572746817.db2.gz PBGSIMVLSWFJRT-NTSWFWBYSA-N -1 0 196.206 0.253 10 0 ACAERM CC1CC(N/C=C\C(=O)[O-])C1 307903040 572746914 /nfs/dbraw/zinc/74/69/14/572746914.db2.gz XLKIARUFUVSSIE-IHWYPQMZSA-N -1 0 155.197 0.973 10 0 ACAERM CCCc1cc(=O)[n-]c(C(=O)OC)n1 85446687 572746938 /nfs/dbraw/zinc/74/69/38/572746938.db2.gz NKACVVMDLMXQNP-UHFFFAOYSA-N -1 0 196.206 0.509 10 0 ACAERM COCC[C@@H](C)[C@@H](O)C(=O)[O-] 85446257 572747065 /nfs/dbraw/zinc/74/70/65/572747065.db2.gz YXFDYZTYIPZBIK-PHDIDXHHSA-N -1 0 162.185 0.105 10 0 ACAERM COC(C)(C)C[C@@H](C)[C@H](O)C(=O)[O-] 85446556 572747153 /nfs/dbraw/zinc/74/71/53/572747153.db2.gz YQESLWQQLQWPPX-RQJHMYQMSA-N -1 0 190.239 0.883 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1SCCCO 87919847 572747217 /nfs/dbraw/zinc/74/72/17/572747217.db2.gz LHOBXUWFZZLASP-BQBZGAKWSA-N -1 0 190.264 0.965 10 0 ACAERM CC[C@H](C)N(C=O)CC(=O)[O-] 40456400 572747229 /nfs/dbraw/zinc/74/72/29/572747229.db2.gz WVWHBIJQUWMGAI-LURJTMIESA-N -1 0 159.185 0.328 10 0 ACAERM CC[C@H](COC)[C@H](O)C(=O)[O-] 85446501 572747273 /nfs/dbraw/zinc/74/72/73/572747273.db2.gz KUGPKTDYZKVKGD-RITPCOANSA-N -1 0 162.185 0.105 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1SCCCO 87919848 572747601 /nfs/dbraw/zinc/74/76/01/572747601.db2.gz LHOBXUWFZZLASP-NKWVEPMBSA-N -1 0 190.264 0.965 10 0 ACAERM COCC[C@H](C)[C@H](O)C(=O)[O-] 85446251 572747604 /nfs/dbraw/zinc/74/76/04/572747604.db2.gz YXFDYZTYIPZBIK-WDSKDSINSA-N -1 0 162.185 0.105 10 0 ACAERM COCC[C@@H](C)[C@H](O)C(=O)[O-] 85446253 572747706 /nfs/dbraw/zinc/74/77/06/572747706.db2.gz YXFDYZTYIPZBIK-RITPCOANSA-N -1 0 162.185 0.105 10 0 ACAERM Cc1c(O)ccc([O-])[n+]1[O-] 307634445 572747930 /nfs/dbraw/zinc/74/79/30/572747930.db2.gz PUCYIOLSZJDCTP-UHFFFAOYSA-N -1 0 141.126 0.040 10 0 ACAERM CCn1nc(/C=C\C(=O)[O-])ccc1=O 714541922 572747970 /nfs/dbraw/zinc/74/79/70/572747970.db2.gz ZFSNHDBOFZDZHA-XQRVVYSFSA-N -1 0 194.190 0.361 10 0 ACAERM C[C@@H]1CCC[C@H]1N1C(=O)[N-]C(=O)C1=O 70833855 572748054 /nfs/dbraw/zinc/74/80/54/572748054.db2.gz PBGSIMVLSWFJRT-PHDIDXHHSA-N -1 0 196.206 0.253 10 0 ACAERM CC[C@@H](COC)[C@H](O)C(=O)[O-] 85446499 572748192 /nfs/dbraw/zinc/74/81/92/572748192.db2.gz KUGPKTDYZKVKGD-WDSKDSINSA-N -1 0 162.185 0.105 10 0 ACAERM CC[C@@H](COC)[C@@H](O)C(=O)[O-] 85446503 572748641 /nfs/dbraw/zinc/74/86/41/572748641.db2.gz KUGPKTDYZKVKGD-NTSWFWBYSA-N -1 0 162.185 0.105 10 0 ACAERM COCC[C@H](C)[C@@H](O)C(=O)[O-] 85446256 572748671 /nfs/dbraw/zinc/74/86/71/572748671.db2.gz YXFDYZTYIPZBIK-NTSWFWBYSA-N -1 0 162.185 0.105 10 0 ACAERM C[C@@H](Cc1ncnn1C)[C@@H](C)C(=O)[O-] 87926294 572748801 /nfs/dbraw/zinc/74/88/01/572748801.db2.gz AXPJLQJJKSOVNI-NKWVEPMBSA-N -1 0 197.238 0.714 10 0 ACAERM C[C@@H](CCS(C)(=O)=O)CC(=O)[O-] 87925292 572748835 /nfs/dbraw/zinc/74/88/35/572748835.db2.gz DCZBIMKKRKKVKN-LURJTMIESA-N -1 0 194.252 0.532 10 0 ACAERM O=CN[C@@H](C/C=C\Cl)C(=O)[O-] 307904964 572748892 /nfs/dbraw/zinc/74/88/92/572748892.db2.gz ZXEUEYTWXQAXRC-RUMHISQWSA-N -1 0 177.587 0.328 10 0 ACAERM Cc1ccc([C@H](C)NC(=O)C(=O)[O-])o1 49231552 572748918 /nfs/dbraw/zinc/74/89/18/572748918.db2.gz JMSAOYXIUULASW-LURJTMIESA-N -1 0 197.190 0.850 10 0 ACAERM O=CN[C@H](C/C=C\Cl)C(=O)[O-] 307904958 572749101 /nfs/dbraw/zinc/74/91/01/572749101.db2.gz ZXEUEYTWXQAXRC-QIEJCOPWSA-N -1 0 177.587 0.328 10 0 ACAERM CSC[C@@H](C)N/C=C\C(=O)[O-] 307904262 572749175 /nfs/dbraw/zinc/74/91/75/572749175.db2.gz ZAPKYXBHEXQKML-KGJQDRRLSA-N -1 0 175.253 0.926 10 0 ACAERM COC(C)(C)C[C@@H](C)[C@@H](O)C(=O)[O-] 85446561 572749187 /nfs/dbraw/zinc/74/91/87/572749187.db2.gz YQESLWQQLQWPPX-RNFRBKRXSA-N -1 0 190.239 0.883 10 0 ACAERM C[C@@H](CO)SC/C=C\C(=O)[O-] 307904862 572749462 /nfs/dbraw/zinc/74/94/62/572749462.db2.gz UIBPVYVUXKPWPX-GFNSNHMOSA-N -1 0 176.237 0.741 10 0 ACAERM COC(C)(C)C[C@H](C)[C@@H](O)C(=O)[O-] 85446559 572749481 /nfs/dbraw/zinc/74/94/81/572749481.db2.gz YQESLWQQLQWPPX-NKWVEPMBSA-N -1 0 190.239 0.883 10 0 ACAERM C/C=C\CCNC(=O)C(=O)[O-] 307904433 572749686 /nfs/dbraw/zinc/74/96/86/572749686.db2.gz TYKYYPABDFGNAD-IHWYPQMZSA-N -1 0 157.169 0.153 10 0 ACAERM COC(C)(C)C[C@H](C)[C@H](O)C(=O)[O-] 85446555 572749719 /nfs/dbraw/zinc/74/97/19/572749719.db2.gz YQESLWQQLQWPPX-BQBZGAKWSA-N -1 0 190.239 0.883 10 0 ACAERM C[C@H](CCc1ncnn1C)C(=O)[O-] 87925676 572749800 /nfs/dbraw/zinc/74/98/00/572749800.db2.gz QGCJFGLOBHQBIL-ZCFIWIBFSA-N -1 0 183.211 0.468 10 0 ACAERM CCn1ncnc1CC[C@@H](C)C(=O)[O-] 87925487 572749960 /nfs/dbraw/zinc/74/99/60/572749960.db2.gz UONHZCHWELZHGT-SSDOTTSWSA-N -1 0 197.238 0.951 10 0 ACAERM C[C@H](CO)SC/C=C\C(=O)[O-] 307904863 572749982 /nfs/dbraw/zinc/74/99/82/572749982.db2.gz UIBPVYVUXKPWPX-VROIDLATSA-N -1 0 176.237 0.741 10 0 ACAERM C[C@H]1CCC[C@@H]1N1C(=O)[N-]C(=O)C1=O 70833852 572750139 /nfs/dbraw/zinc/75/01/39/572750139.db2.gz PBGSIMVLSWFJRT-WDSKDSINSA-N -1 0 196.206 0.253 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)Cc1ncnn1C 87926297 572750141 /nfs/dbraw/zinc/75/01/41/572750141.db2.gz AXPJLQJJKSOVNI-RQJHMYQMSA-N -1 0 197.238 0.714 10 0 ACAERM O=CN1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)[O-] 40456300 572750327 /nfs/dbraw/zinc/75/03/27/572750327.db2.gz JGUOVEIEAAKFPU-HRDYMLBCSA-N -1 0 197.234 0.861 10 0 ACAERM C[C@@H]1CCC[C@@H]1N1C(=O)[N-]C(=O)C1=O 70833849 572750335 /nfs/dbraw/zinc/75/03/35/572750335.db2.gz PBGSIMVLSWFJRT-RITPCOANSA-N -1 0 196.206 0.253 10 0 ACAERM CCn1ncnc1CC[C@H](C)C(=O)[O-] 87925488 572750600 /nfs/dbraw/zinc/75/06/00/572750600.db2.gz UONHZCHWELZHGT-ZETCQYMHSA-N -1 0 197.238 0.951 10 0 ACAERM C[C@H](Cc1ncnn1C)[C@@H](C)C(=O)[O-] 87926295 572750641 /nfs/dbraw/zinc/75/06/41/572750641.db2.gz AXPJLQJJKSOVNI-RNFRBKRXSA-N -1 0 197.238 0.714 10 0 ACAERM C[C@H](CCS(C)(=O)=O)CC(=O)[O-] 87925293 572750665 /nfs/dbraw/zinc/75/06/65/572750665.db2.gz DCZBIMKKRKKVKN-ZCFIWIBFSA-N -1 0 194.252 0.532 10 0 ACAERM C[C@@H](CCc1ncnn1C)C(=O)[O-] 87925675 572750666 /nfs/dbraw/zinc/75/06/66/572750666.db2.gz QGCJFGLOBHQBIL-LURJTMIESA-N -1 0 183.211 0.468 10 0 ACAERM C[C@@H](Cc1ncnn1C)[C@H](C)C(=O)[O-] 87926296 572750889 /nfs/dbraw/zinc/75/08/89/572750889.db2.gz AXPJLQJJKSOVNI-BQBZGAKWSA-N -1 0 197.238 0.714 10 0 ACAERM CCn1ccnc1CCC(=O)[O-] 85491046 572751172 /nfs/dbraw/zinc/75/11/72/572751172.db2.gz PIHVQGXFXRFWGB-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM CCC(C)(C)OC[C@H](O)C(=O)[O-] 308110908 572752207 /nfs/dbraw/zinc/75/22/07/572752207.db2.gz KBFNTQZNZZXNQZ-LURJTMIESA-N -1 0 176.212 0.637 10 0 ACAERM CCCOCC(=O)CCC(=O)[O-] 85497952 572754006 /nfs/dbraw/zinc/75/40/06/572754006.db2.gz ZWRQKJRINPOPMH-UHFFFAOYSA-N -1 0 174.196 0.847 10 0 ACAERM O=C([O-])CCC(=O)c1cnccn1 85497923 572754023 /nfs/dbraw/zinc/75/40/23/572754023.db2.gz XODFGAITDXVTJB-UHFFFAOYSA-N -1 0 180.163 0.524 10 0 ACAERM CCO[C@@H](C)C(=O)CCC(=O)[O-] 85497993 572754058 /nfs/dbraw/zinc/75/40/58/572754058.db2.gz PFPLHZWFDRLJSD-LURJTMIESA-N -1 0 174.196 0.845 10 0 ACAERM COCCCC(=O)CCC(=O)[O-] 85498011 572755087 /nfs/dbraw/zinc/75/50/87/572755087.db2.gz GTXCYEIQMZMDRT-UHFFFAOYSA-N -1 0 174.196 0.847 10 0 ACAERM CCO[C@H](C)C(=O)CCC(=O)[O-] 85497996 572755302 /nfs/dbraw/zinc/75/53/02/572755302.db2.gz PFPLHZWFDRLJSD-ZCFIWIBFSA-N -1 0 174.196 0.845 10 0 ACAERM O=C([O-])CCC(=O)C[C@@H]1CCCO1 85497917 572755646 /nfs/dbraw/zinc/75/56/46/572755646.db2.gz WZCIGBIAQCUERJ-QMMMGPOBSA-N -1 0 186.207 0.989 10 0 ACAERM O=C([O-])c1ccoc1CNC1COC1 236466137 572755738 /nfs/dbraw/zinc/75/57/38/572755738.db2.gz UZAQLDIUGBWMJH-UHFFFAOYSA-N -1 0 197.190 0.466 10 0 ACAERM Cn1ccc(C(=O)CCC(=O)[O-])n1 85498033 572756080 /nfs/dbraw/zinc/75/60/80/572756080.db2.gz KXFQQCHIAMPFIR-UHFFFAOYSA-N -1 0 182.179 0.468 10 0 ACAERM CCOC(=O)[C@@H](C)NC=CC(=O)[O-] 308115375 572756232 /nfs/dbraw/zinc/75/62/32/572756232.db2.gz QSQRWQLUIGSIAZ-WWVFMHICSA-N -1 0 187.195 0.126 10 0 ACAERM O=C([O-])CCC(=O)[C@@H]1CCCO1 85498038 572756267 /nfs/dbraw/zinc/75/62/67/572756267.db2.gz DTRSSWVODKMUFW-ZETCQYMHSA-N -1 0 172.180 0.599 10 0 ACAERM O=C([O-])CCC(=O)C[C@H]1CCCO1 85497913 572756467 /nfs/dbraw/zinc/75/64/67/572756467.db2.gz WZCIGBIAQCUERJ-MRVPVSSYSA-N -1 0 186.207 0.989 10 0 ACAERM O=C([O-])CCC(=O)[C@H]1CCCO1 85498034 572756558 /nfs/dbraw/zinc/75/65/58/572756558.db2.gz DTRSSWVODKMUFW-SSDOTTSWSA-N -1 0 172.180 0.599 10 0 ACAERM CC(C)COCCN/C=C\C(=O)[O-] 308113652 572756619 /nfs/dbraw/zinc/75/66/19/572756619.db2.gz MWCWYBNQINHTOR-ARJAWSKDSA-N -1 0 187.239 0.847 10 0 ACAERM C[C@H](N/C=C\C(=O)[O-])[C@@H]1CCCO1 308114125 572756715 /nfs/dbraw/zinc/75/67/15/572756715.db2.gz NYEFTUMIHBHQLM-QLFXJFTPSA-N -1 0 185.223 0.742 10 0 ACAERM C/C=C\CCNC(=O)[C@H](C)C(=O)[O-] 308113377 572756904 /nfs/dbraw/zinc/75/69/04/572756904.db2.gz RWLQHOZFRZACHG-AVALRIAPSA-N -1 0 185.223 0.790 10 0 ACAERM C/C=C\CCNC(=O)[C@@H](C)C(=O)[O-] 308113379 572757167 /nfs/dbraw/zinc/75/71/67/572757167.db2.gz RWLQHOZFRZACHG-KFOINNEUSA-N -1 0 185.223 0.790 10 0 ACAERM O=C([O-])c1cnn(COCC2CC2)c1 236465854 572757241 /nfs/dbraw/zinc/75/72/41/572757241.db2.gz IGHSMEKMTAASGO-UHFFFAOYSA-N -1 0 196.206 0.965 10 0 ACAERM C[C@@H]1CCC[C@]1(O)S(=O)(=O)[O-] 235255270 572757245 /nfs/dbraw/zinc/75/72/45/572757245.db2.gz NABPFQXQJAHBOG-RITPCOANSA-N -1 0 180.225 0.383 10 0 ACAERM C[C@H](N/C=C\C(=O)[O-])[C@H]1CCCO1 308114124 572757274 /nfs/dbraw/zinc/75/72/74/572757274.db2.gz NYEFTUMIHBHQLM-GBSWACPJSA-N -1 0 185.223 0.742 10 0 ACAERM O=C([O-])/C=C\CNN1CCCCC1 308111160 572758573 /nfs/dbraw/zinc/75/85/73/572758573.db2.gz WRCRIBRWQWEWBB-PLNGDYQASA-N -1 0 184.239 0.618 10 0 ACAERM O=C([O-])/C=C\NC[C@@H]1CCC[C@@H]1O 308115627 572758241 /nfs/dbraw/zinc/75/82/41/572758241.db2.gz RHXSJBYJEUSOHM-QLFXJFTPSA-N -1 0 185.223 0.335 10 0 ACAERM CCSCCN/C=C\C(=O)[O-] 307921083 572758493 /nfs/dbraw/zinc/75/84/93/572758493.db2.gz LCBZKOYYLVGLEV-ARJAWSKDSA-N -1 0 175.253 0.927 10 0 ACAERM Cc1ccncc1NC(=O)CC(=O)[O-] 70959697 572759085 /nfs/dbraw/zinc/75/90/85/572759085.db2.gz MQNQHPYGDHSCNN-UHFFFAOYSA-N -1 0 194.190 0.803 10 0 ACAERM O=C([O-])/C=C\NC[C@@H]1CCC[C@H]1O 308115626 572759899 /nfs/dbraw/zinc/75/98/99/572759899.db2.gz RHXSJBYJEUSOHM-GBSWACPJSA-N -1 0 185.223 0.335 10 0 ACAERM CO[C@@H]1C[C@@H](N/C=C/C(=O)[O-])C1(C)C 234828952 572760684 /nfs/dbraw/zinc/76/06/84/572760684.db2.gz ZYGWACYIJVOFMZ-IVZJMYDKSA-N -1 0 199.250 0.988 10 0 ACAERM CCSCCN/C=C/C(=O)[O-] 307921084 572760826 /nfs/dbraw/zinc/76/08/26/572760826.db2.gz LCBZKOYYLVGLEV-ONEGZZNKSA-N -1 0 175.253 0.927 10 0 ACAERM CCCOC(=O)/C(C)=C\C(=O)[O-] 167575636 572760873 /nfs/dbraw/zinc/76/08/73/572760873.db2.gz YZUIBMVKWXNSHB-WAYWQWQTSA-N -1 0 172.180 0.971 10 0 ACAERM O=C([O-])/C=C\NC[C@H]1CCCCO1 308116008 572761053 /nfs/dbraw/zinc/76/10/53/572761053.db2.gz SKLUCWGHNMZESR-PULIVWKDSA-N -1 0 185.223 0.743 10 0 ACAERM O=C([O-])c1cccc(=O)n1CCCF 236467639 572761159 /nfs/dbraw/zinc/76/11/59/572761159.db2.gz ULGMUWIQYBORMM-UHFFFAOYSA-N -1 0 199.181 0.906 10 0 ACAERM COC[C@H](O)[C@@H](C)CC(=O)[O-] 307917899 572766586 /nfs/dbraw/zinc/76/65/86/572766586.db2.gz CTAPXZKRDDWFGL-WDSKDSINSA-N -1 0 162.185 0.105 10 0 ACAERM C=CC[C@@](C)(C(=O)[O-])C(=O)NC 122630762 572763069 /nfs/dbraw/zinc/76/30/69/572763069.db2.gz CVQSIXKIVITLDK-MRVPVSSYSA-N -1 0 171.196 0.399 10 0 ACAERM O=C([O-])[C@H](O)COC1CCCC1 308120860 572763766 /nfs/dbraw/zinc/76/37/66/572763766.db2.gz PPBTYNXXLUMSNE-SSDOTTSWSA-N -1 0 174.196 0.391 10 0 ACAERM CO[C@@H]1CCC[C@H]1OCC(=O)[O-] 308122660 572766591 /nfs/dbraw/zinc/76/65/91/572766591.db2.gz RNODLCLAHXYJDM-RNFRBKRXSA-N -1 0 174.196 0.655 10 0 ACAERM O=Cc1cccc(/C=C\C(=O)[O-])n1 116576177 572764743 /nfs/dbraw/zinc/76/47/43/572764743.db2.gz DRPYCKLZMLHOQW-PLNGDYQASA-N -1 0 177.159 0.992 10 0 ACAERM O=C([O-])[C@@H](O)COC1CCCC1 308120868 572764879 /nfs/dbraw/zinc/76/48/79/572764879.db2.gz PPBTYNXXLUMSNE-ZETCQYMHSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@H]1OCC=C(/C=C\C(=O)[O-])O1 307915689 572765030 /nfs/dbraw/zinc/76/50/30/572765030.db2.gz JRSXIICXWYCYJD-GFNSNHMOSA-N -1 0 170.164 0.904 10 0 ACAERM C[C@@H]1OCC=C(/C=C\C(=O)[O-])O1 307915690 572765089 /nfs/dbraw/zinc/76/50/89/572765089.db2.gz JRSXIICXWYCYJD-VROIDLATSA-N -1 0 170.164 0.904 10 0 ACAERM C/C=C\[C@@H]1NC(=O)O[C@@H]1C(=O)[O-] 307917889 572765116 /nfs/dbraw/zinc/76/51/16/572765116.db2.gz SCHNPXZPBKGUGY-SQMQFIGQSA-N -1 0 171.152 0.124 10 0 ACAERM C[P@@](=O)([O-])[C@@H]([NH3+])CCC(=O)[O-] 141512098 572765156 /nfs/dbraw/zinc/76/51/56/572765156.db2.gz UXROEONNVMANFO-SCSAIBSYSA-N -1 0 181.128 0.036 10 0 ACAERM C/C=C\[C@@H]1NC(=O)O[C@H]1C(=O)[O-] 307917888 572765281 /nfs/dbraw/zinc/76/52/81/572765281.db2.gz SCHNPXZPBKGUGY-IBURBRGDSA-N -1 0 171.152 0.124 10 0 ACAERM CO[C@H]1CCC[C@@H]1OCC(=O)[O-] 308122658 572765659 /nfs/dbraw/zinc/76/56/59/572765659.db2.gz RNODLCLAHXYJDM-BQBZGAKWSA-N -1 0 174.196 0.655 10 0 ACAERM C/C=C\C[C@@](C)(C(N)=O)C(=O)[O-] 307916740 572765663 /nfs/dbraw/zinc/76/56/63/572765663.db2.gz OESSGVOZAHSBEQ-VEMNSZJBSA-N -1 0 171.196 0.529 10 0 ACAERM COC[C@H](O)[C@H](C)CC(=O)[O-] 307917898 572766057 /nfs/dbraw/zinc/76/60/57/572766057.db2.gz CTAPXZKRDDWFGL-RITPCOANSA-N -1 0 162.185 0.105 10 0 ACAERM COC[C@@H](O)[C@H](C)CC(=O)[O-] 307917897 572766641 /nfs/dbraw/zinc/76/66/41/572766641.db2.gz CTAPXZKRDDWFGL-PHDIDXHHSA-N -1 0 162.185 0.105 10 0 ACAERM C/C=C\C[C@](C)(C(N)=O)C(=O)[O-] 307916739 572767282 /nfs/dbraw/zinc/76/72/82/572767282.db2.gz OESSGVOZAHSBEQ-TUUFMJSCSA-N -1 0 171.196 0.529 10 0 ACAERM COC[C@@H](O)[C@@H](C)CC(=O)[O-] 307917895 572767542 /nfs/dbraw/zinc/76/75/42/572767542.db2.gz CTAPXZKRDDWFGL-NTSWFWBYSA-N -1 0 162.185 0.105 10 0 ACAERM C[P@@](=O)([O-])[C@H]([NH3+])CCC(=O)[O-] 141512308 572767698 /nfs/dbraw/zinc/76/76/98/572767698.db2.gz UXROEONNVMANFO-BYPYZUCNSA-N -1 0 181.128 0.036 10 0 ACAERM CC(=O)O[C@H](C)C/C=C\C(=O)[O-] 307919569 572768205 /nfs/dbraw/zinc/76/82/05/572768205.db2.gz ZAYRAMHIVBEZRY-CWVDAHFDSA-N -1 0 172.180 0.969 10 0 ACAERM O=C([O-])CC[S@@](=O)CCCCF 308123787 572768680 /nfs/dbraw/zinc/76/86/80/572768680.db2.gz SWHSDMWTMSUKMV-LBPRGKRZSA-N -1 0 196.243 0.960 10 0 ACAERM C[C@@]1(N/C=C\C(=O)[O-])CCCOC1 308123384 572768986 /nfs/dbraw/zinc/76/89/86/572768986.db2.gz SDDSYMWZXWPZJW-AZVKUDOFSA-N -1 0 185.223 0.743 10 0 ACAERM C[C@]1(N/C=C\C(=O)[O-])CCCOC1 308123385 572769101 /nfs/dbraw/zinc/76/91/01/572769101.db2.gz SDDSYMWZXWPZJW-LVCFMKKZSA-N -1 0 185.223 0.743 10 0 ACAERM O=C([O-])CC[S@](=O)CCCCF 308123786 572769322 /nfs/dbraw/zinc/76/93/22/572769322.db2.gz SWHSDMWTMSUKMV-GFCCVEGCSA-N -1 0 196.243 0.960 10 0 ACAERM C/C=C(\C=C/C(=O)[O-])C(=O)OC 307931340 572771645 /nfs/dbraw/zinc/77/16/45/572771645.db2.gz BUOVJJBCZQPEQS-XNYOYJNRSA-N -1 0 170.164 0.747 10 0 ACAERM CC1=CCC(=O)C[C@@H]1C(=O)[O-] 141538351 572771650 /nfs/dbraw/zinc/77/16/50/572771650.db2.gz MKJHLEYDOZWDMP-ZETCQYMHSA-N -1 0 154.165 0.996 10 0 ACAERM CC(=O)O[C@@H](C)C/C=C\C(=O)[O-] 307919570 572770268 /nfs/dbraw/zinc/77/02/68/572770268.db2.gz ZAYRAMHIVBEZRY-LMXCLXGDSA-N -1 0 172.180 0.969 10 0 ACAERM COCC(COC)OCCC(=O)[O-] 308126214 572770313 /nfs/dbraw/zinc/77/03/13/572770313.db2.gz BBTQJOAFEFLAMA-UHFFFAOYSA-N -1 0 192.211 0.139 10 0 ACAERM Cn1ncnc1S/C=C\C(=O)[O-] 307924421 572771685 /nfs/dbraw/zinc/77/16/85/572771685.db2.gz NKGMHZLWZAOQEB-IHWYPQMZSA-N -1 0 185.208 0.506 10 0 ACAERM S=c1[n-]nnn1Cc1nccs1 49534323 572771172 /nfs/dbraw/zinc/77/11/72/572771172.db2.gz OVWVLUVEANHVIS-UHFFFAOYSA-N -1 0 199.264 0.467 10 0 ACAERM O=c1[nH]oc2cccc([O-])c12 141535831 572771085 /nfs/dbraw/zinc/77/10/85/572771085.db2.gz NYGSMJXCYRLNIH-UHFFFAOYSA-N -1 0 151.121 0.827 10 0 ACAERM CC(=O)N[C@@H](CCCCF)C(=O)[O-] 308125459 572772163 /nfs/dbraw/zinc/77/21/63/572772163.db2.gz ASMHBJOOOAJLKA-ZETCQYMHSA-N -1 0 191.202 0.716 10 0 ACAERM C/C=C(/C=C/C(=O)[O-])C(=O)OC 307931336 572772347 /nfs/dbraw/zinc/77/23/47/572772347.db2.gz BUOVJJBCZQPEQS-FQYFJTKBSA-N -1 0 170.164 0.747 10 0 ACAERM O=C([O-])CCOC(=O)C1CC1 307925074 572772954 /nfs/dbraw/zinc/77/29/54/572772954.db2.gz PPNXIMFJDBSHAB-UHFFFAOYSA-N -1 0 158.153 0.414 10 0 ACAERM CC[N@@H+](/C=C\C(=O)[O-])CCCO 307925279 572772971 /nfs/dbraw/zinc/77/29/71/572772971.db2.gz FEHHZJZWSISXTQ-XQRVVYSFSA-N -1 0 173.212 0.289 10 0 ACAERM O=C([O-])c1coc(-c2ccnnc2)n1 141555015 572773268 /nfs/dbraw/zinc/77/32/68/572773268.db2.gz KUNDWYWHNYOPSD-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM C/C=C(/C=C\C(=O)[O-])C(=O)OC 307931338 572773348 /nfs/dbraw/zinc/77/33/48/572773348.db2.gz BUOVJJBCZQPEQS-QXYVOPKASA-N -1 0 170.164 0.747 10 0 ACAERM CCC[C@@H](COC)N/C=C\C(=O)[O-] 308116755 572773558 /nfs/dbraw/zinc/77/35/58/572773558.db2.gz UGOSLPZTHYEYMH-SLGIHZDVSA-N -1 0 187.239 0.989 10 0 ACAERM C/C=C/CN1CCO[C@H](CC(=O)[O-])C1 85618079 572774100 /nfs/dbraw/zinc/77/41/00/572774100.db2.gz NKMLWAXNTLGNFE-GKQMSVHHSA-N -1 0 199.250 0.738 10 0 ACAERM C/C=C/CN1CCO[C@@H](CC(=O)[O-])C1 85618084 572774335 /nfs/dbraw/zinc/77/43/35/572774335.db2.gz NKMLWAXNTLGNFE-HPOULIHZSA-N -1 0 199.250 0.738 10 0 ACAERM C/C=C\CCNC(=O)CC(=O)[O-] 307925693 572774682 /nfs/dbraw/zinc/77/46/82/572774682.db2.gz GFSSEFLVPMTBSO-IHWYPQMZSA-N -1 0 171.196 0.544 10 0 ACAERM CC1(C)[C@@H](N/C=C\C(=O)[O-])C[C@H]1O 308116640 572774758 /nfs/dbraw/zinc/77/47/58/572774758.db2.gz TVQIXECMQCLGSX-QUVJZYQGSA-N -1 0 185.223 0.334 10 0 ACAERM CCC[C@H](COC)N/C=C\C(=O)[O-] 308116753 572774767 /nfs/dbraw/zinc/77/47/67/572774767.db2.gz UGOSLPZTHYEYMH-RPSMYOMKSA-N -1 0 187.239 0.989 10 0 ACAERM CC(C)=CC(=O)OCCC(=O)[O-] 307928488 572774883 /nfs/dbraw/zinc/77/48/83/572774883.db2.gz ALJWJDUAXMXDRT-UHFFFAOYSA-N -1 0 172.180 0.971 10 0 ACAERM CC1(C)[C@H](O)C[C@H]1N/C=C\C(=O)[O-] 308116636 572774900 /nfs/dbraw/zinc/77/49/00/572774900.db2.gz TVQIXECMQCLGSX-MLTUQKMXSA-N -1 0 185.223 0.334 10 0 ACAERM CCOC(=O)c1n[nH]c(C)c1C=O 307927906 572775000 /nfs/dbraw/zinc/77/50/00/572775000.db2.gz ADVJOAGJXMGVIA-UHFFFAOYSA-N -1 0 182.179 0.707 10 0 ACAERM COC(=O)[C@H](C(=O)[O-])C1CCC1 308116830 572775021 /nfs/dbraw/zinc/77/50/21/572775021.db2.gz MUCODUZPICGLPK-LURJTMIESA-N -1 0 172.180 0.660 10 0 ACAERM O=C([O-])/C=C\NCc1cccnc1 308116775 572775078 /nfs/dbraw/zinc/77/50/78/572775078.db2.gz UIXAIMRLPCPQBY-HYXAFXHYSA-N -1 0 178.191 0.770 10 0 ACAERM CCC(O)(CC)CN/C=C\C(=O)[O-] 308117110 572775090 /nfs/dbraw/zinc/77/50/90/572775090.db2.gz UYDSQPWJWODOIO-WAYWQWQTSA-N -1 0 187.239 0.725 10 0 ACAERM COC(OC)(OC)[C@@H](F)C(=O)[O-] 307928182 572775148 /nfs/dbraw/zinc/77/51/48/572775148.db2.gz QIAQBIFAHICFOG-BYPYZUCNSA-N -1 0 182.147 0.002 10 0 ACAERM CO[N-]C(=O)CSCC1CC1 307926727 572775460 /nfs/dbraw/zinc/77/54/60/572775460.db2.gz RJCGXEWCICTJLG-UHFFFAOYSA-N -1 0 175.253 0.807 10 0 ACAERM O=C([O-])/C=C\NCCn1cccn1 308118243 572776110 /nfs/dbraw/zinc/77/61/10/572776110.db2.gz XCXQNHFDLVGDRR-RQOWECAXSA-N -1 0 181.195 0.071 10 0 ACAERM CCn1nncc1/C=C\C(=O)[O-] 307927545 572776195 /nfs/dbraw/zinc/77/61/95/572776195.db2.gz PACOPHIMVUITGB-ARJAWSKDSA-N -1 0 167.168 0.396 10 0 ACAERM O=C([O-])/C=C\NCC[C@H]1CCCO1 308117777 572776862 /nfs/dbraw/zinc/77/68/62/572776862.db2.gz WFARZUABUJBBJO-RZAAKKIOSA-N -1 0 185.223 0.743 10 0 ACAERM C[C@@H]1C[C@H](N/C=C\C(=O)[O-])CCO1 308117598 572776762 /nfs/dbraw/zinc/77/67/62/572776762.db2.gz BZPZOYRUEQDXQP-CVIXOHNVSA-N -1 0 185.223 0.742 10 0 ACAERM O=C([O-])/C=C/C(=O)NCCCCF 308118365 572777187 /nfs/dbraw/zinc/77/71/87/572777187.db2.gz BEUFNEXBTUYWEA-ONEGZZNKSA-N -1 0 189.186 0.493 10 0 ACAERM C[C@@H]1C[C@@H](N/C=C\C(=O)[O-])CCO1 308117599 572777539 /nfs/dbraw/zinc/77/75/39/572777539.db2.gz BZPZOYRUEQDXQP-KTXBOUKSSA-N -1 0 185.223 0.742 10 0 ACAERM O=C([O-])/C=C\NCC[C@H]1CCOC1 308127351 572777520 /nfs/dbraw/zinc/77/75/20/572777520.db2.gz BWCQDQBKDYTUBA-YAPUSRSVSA-N -1 0 185.223 0.601 10 0 ACAERM O=C([O-])/C=C\NCC[C@@H]1CCCO1 308117776 572777669 /nfs/dbraw/zinc/77/76/69/572777669.db2.gz WFARZUABUJBBJO-HORMHSFOSA-N -1 0 185.223 0.743 10 0 ACAERM O=C([O-])/C=C/NCC1(CCO)CC1 236473701 572777955 /nfs/dbraw/zinc/77/79/55/572777955.db2.gz XHYYZVIDKGJLJK-ORCRQEGFSA-N -1 0 185.223 0.337 10 0 ACAERM Cc1cc(CN/C=C\C(=O)[O-])on1 308117654 572778051 /nfs/dbraw/zinc/77/80/51/572778051.db2.gz VNBCCAIRLJDJGO-IHWYPQMZSA-N -1 0 182.179 0.671 10 0 ACAERM O=C([O-])/C=C/NCC1(CO)CCCC1 236480443 572778102 /nfs/dbraw/zinc/77/81/02/572778102.db2.gz XRHGJELWBBECTJ-ZZXKWVIFSA-N -1 0 199.250 0.727 10 0 ACAERM CCC[C@H](O)CN/C=C\C(=O)[O-] 307929417 572778434 /nfs/dbraw/zinc/77/84/34/572778434.db2.gz ANWIFCQHZNMJQS-MJSGSUOKSA-N -1 0 173.212 0.335 10 0 ACAERM C[C@@]1(O)CC[N@@H+](/C=C\C(=O)[O-])C1 307929494 572778440 /nfs/dbraw/zinc/77/84/40/572778440.db2.gz BCXAASZNULLSBW-DLRBJTRDSA-N -1 0 171.196 0.041 10 0 ACAERM C[C@@]1(N/C=C\C(=O)[O-])CCOC1 307929409 572778522 /nfs/dbraw/zinc/77/85/22/572778522.db2.gz AMSNTOVIPSZBSX-DLRBJTRDSA-N -1 0 171.196 0.353 10 0 ACAERM CCCOCCCN/C=C\C(=O)[O-] 308117764 572778669 /nfs/dbraw/zinc/77/86/69/572778669.db2.gz WDNROCAOBVWMDB-XQRVVYSFSA-N -1 0 187.239 0.991 10 0 ACAERM C/C(=C/CSCC(N)=O)C(=O)[O-] 307930711 572778918 /nfs/dbraw/zinc/77/89/18/572778918.db2.gz APLBDCNAKFJXDT-DJWKRKHSSA-N -1 0 189.236 0.236 10 0 ACAERM CC(C)(CCO)N/C=C\C(=O)[O-] 307929506 572778983 /nfs/dbraw/zinc/77/89/83/572778983.db2.gz BELNFJPMUBSQNJ-HYXAFXHYSA-N -1 0 173.212 0.335 10 0 ACAERM O=C([O-])c1ccn(COCC2CC2)n1 236480517 572779237 /nfs/dbraw/zinc/77/92/37/572779237.db2.gz IIDMVFVBAFNUOO-UHFFFAOYSA-N -1 0 196.206 0.965 10 0 ACAERM CO[C@H]1CC[C@H](N/C=C/C(=O)[O-])C1 234835913 572779394 /nfs/dbraw/zinc/77/93/94/572779394.db2.gz YLKAGCXZIJPFNX-VEVSIANRSA-N -1 0 185.223 0.742 10 0 ACAERM NC(=S)N1CCC(C(=O)[O-])CC1 141513522 572779433 /nfs/dbraw/zinc/77/94/33/572779433.db2.gz KVTYJWHTXYVXRX-UHFFFAOYSA-N -1 0 188.252 0.027 10 0 ACAERM Cc1nnc(/C=C\C(=O)[O-])n1C 307930776 572779520 /nfs/dbraw/zinc/77/95/20/572779520.db2.gz BKXYVBVRCVTGCD-ARJAWSKDSA-N -1 0 167.168 0.221 10 0 ACAERM C[C@]1(O)CC[N@@H+](/C=C\C(=O)[O-])C1 307929495 572780085 /nfs/dbraw/zinc/78/00/85/572780085.db2.gz BCXAASZNULLSBW-LTMVXPGCSA-N -1 0 171.196 0.041 10 0 ACAERM O=C([O-])/C=C\CNCC(F)(F)F 307929507 572780128 /nfs/dbraw/zinc/78/01/28/572780128.db2.gz BEPGFKMPCWVFLO-UPHRSURJSA-N -1 0 183.129 0.779 10 0 ACAERM C[C@]1(N/C=C\C(=O)[O-])CCOC1 307929410 572780203 /nfs/dbraw/zinc/78/02/03/572780203.db2.gz AMSNTOVIPSZBSX-LTMVXPGCSA-N -1 0 171.196 0.353 10 0 ACAERM C[C@@H]1OCC[C@@H]1CN/C=C\C(=O)[O-] 308120042 572780352 /nfs/dbraw/zinc/78/03/52/572780352.db2.gz FGPJYTWQNHHGFA-JCIYNLPVSA-N -1 0 185.223 0.599 10 0 ACAERM O=C([O-])CC(=O)NCCCCF 308119980 572780750 /nfs/dbraw/zinc/78/07/50/572780750.db2.gz OOUCFQBMUPKISS-UHFFFAOYSA-N -1 0 177.175 0.327 10 0 ACAERM C[C@H](OCc1csnn1)C(=O)[O-] 308119490 572780936 /nfs/dbraw/zinc/78/09/36/572780936.db2.gz OEAVJVRGZMTXIN-BYPYZUCNSA-N -1 0 188.208 0.528 10 0 ACAERM O=Cc1conc1CCC(=O)[O-] 308119101 572780940 /nfs/dbraw/zinc/78/09/40/572780940.db2.gz NZPAAONVHIVJLA-UHFFFAOYSA-N -1 0 169.136 0.504 10 0 ACAERM CCC([NH3+])(CC)c1nccc(=O)[nH]1 71024821 572780950 /nfs/dbraw/zinc/78/09/50/572780950.db2.gz UDMLFNPGMVPEJD-UHFFFAOYSA-N -1 0 181.239 0.744 10 0 ACAERM O=C([O-])c1ccc(C(=O)CCCO)o1 236485834 572781140 /nfs/dbraw/zinc/78/11/40/572781140.db2.gz FJFLWKMQZWWCFK-UHFFFAOYSA-N -1 0 198.174 0.933 10 0 ACAERM C[C@@H]1OCC[C@H]1CN/C=C\C(=O)[O-] 308120041 572782139 /nfs/dbraw/zinc/78/21/39/572782139.db2.gz FGPJYTWQNHHGFA-ABXVWLFBSA-N -1 0 185.223 0.599 10 0 ACAERM C[C@H](CCCO)N/C=C\C(=O)[O-] 307931952 572782574 /nfs/dbraw/zinc/78/25/74/572782574.db2.gz DLCKEXCTTHTIPV-IQXGSHKSSA-N -1 0 173.212 0.335 10 0 ACAERM C[C@@H](CCCO)N/C=C\C(=O)[O-] 307931954 572783024 /nfs/dbraw/zinc/78/30/24/572783024.db2.gz DLCKEXCTTHTIPV-MJSGSUOKSA-N -1 0 173.212 0.335 10 0 ACAERM C=CC(=O)NCC(F)(F)C(=O)[O-] 308120642 572783212 /nfs/dbraw/zinc/78/32/12/572783212.db2.gz PKZFFZGBCWCHKQ-UHFFFAOYSA-N -1 0 179.122 0.009 10 0 ACAERM Cc1ccc(NC(=O)C(=O)[O-])cc1N 141529724 572783279 /nfs/dbraw/zinc/78/32/79/572783279.db2.gz IXSZAANTLRCRBE-UHFFFAOYSA-N -1 0 194.190 0.600 10 0 ACAERM CC(C)(C)ONC/C=C\C(=O)[O-] 307932000 572783821 /nfs/dbraw/zinc/78/38/21/572783821.db2.gz DUZCPVUDUIZXQC-PLNGDYQASA-N -1 0 173.212 0.947 10 0 ACAERM O=C([O-])c1cc(OCCO)cs1 85656501 572783901 /nfs/dbraw/zinc/78/39/01/572783901.db2.gz RENUJFBUINGASI-UHFFFAOYSA-N -1 0 188.204 0.817 10 0 ACAERM Nc1c(F)cccc1[C@@H](O)C(=O)[O-] 713752524 572784042 /nfs/dbraw/zinc/78/40/42/572784042.db2.gz GPBOLDGAXZFMIZ-SSDOTTSWSA-N -1 0 185.154 0.526 10 0 ACAERM C[C@@H](OCc1cnns1)C(=O)[O-] 308129207 572784519 /nfs/dbraw/zinc/78/45/19/572784519.db2.gz WQOHABOZJOQBIT-SCSAIBSYSA-N -1 0 188.208 0.528 10 0 ACAERM C[C@H](OCc1cnns1)C(=O)[O-] 308129206 572784905 /nfs/dbraw/zinc/78/49/05/572784905.db2.gz WQOHABOZJOQBIT-BYPYZUCNSA-N -1 0 188.208 0.528 10 0 ACAERM CC(C)CONC/C=C\C(=O)[O-] 307936046 572791948 /nfs/dbraw/zinc/79/19/48/572791948.db2.gz MAXHMXXTDSMXKG-ARJAWSKDSA-N -1 0 173.212 0.804 10 0 ACAERM O=C([O-])/C=C/NCCCCCCO 236489652 572785165 /nfs/dbraw/zinc/78/51/65/572785165.db2.gz KLKGVTMUBAKDTC-FNORWQNLSA-N -1 0 187.239 0.727 10 0 ACAERM O=C([O-])[C@H](O)c1cccc(CO)c1 713752132 572785272 /nfs/dbraw/zinc/78/52/72/572785272.db2.gz BMTPQABUBHYZDW-MRVPVSSYSA-N -1 0 182.175 0.297 10 0 ACAERM Cc1cccc(=N)n1CC(=O)[O-] 196541030 572785653 /nfs/dbraw/zinc/78/56/53/572785653.db2.gz GOKXDDQEVQHJPR-UHFFFAOYSA-N -1 0 166.180 0.361 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc(O)cc1O 196544045 572786059 /nfs/dbraw/zinc/78/60/59/572786059.db2.gz MKYYZQIFQZZOSB-ZETCQYMHSA-N -1 0 184.147 0.216 10 0 ACAERM CC(C)(CO)CN/C=C\C(=O)[O-] 307932789 572786347 /nfs/dbraw/zinc/78/63/47/572786347.db2.gz FWZSCJGJEDOSCH-ARJAWSKDSA-N -1 0 173.212 0.193 10 0 ACAERM O=[P@@]([O-])(O)/C=C\Cl 307761842 572786498 /nfs/dbraw/zinc/78/64/98/572786498.db2.gz AZKCXBXKASIJBY-UPHRSURJSA-N -1 0 142.478 0.874 10 0 ACAERM O=C([O-])C(=O)CBr 307762082 572786990 /nfs/dbraw/zinc/78/69/90/572786990.db2.gz CHNJCELMWMIDSC-OWOJBTEDSA-N -1 0 166.958 0.865 10 0 ACAERM CC(=O)N[C@@H](CC(C)C)C(=O)[S-] 141588121 572787062 /nfs/dbraw/zinc/78/70/62/572787062.db2.gz HYBLJGDELYGSPC-ZETCQYMHSA-N -1 0 189.280 0.994 10 0 ACAERM Nc1c(F)cccc1[C@H](O)C(=O)[O-] 713752525 572787269 /nfs/dbraw/zinc/78/72/69/572787269.db2.gz GPBOLDGAXZFMIZ-ZETCQYMHSA-N -1 0 185.154 0.526 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc(CO)c1 713752133 572787615 /nfs/dbraw/zinc/78/76/15/572787615.db2.gz BMTPQABUBHYZDW-QMMMGPOBSA-N -1 0 182.175 0.297 10 0 ACAERM Nc1ccc(C(=O)[O-])c2c1OCC2 141605218 572788151 /nfs/dbraw/zinc/78/81/51/572788151.db2.gz LRKHEXMVXCOPFH-UHFFFAOYSA-N -1 0 179.175 0.902 10 0 ACAERM CO[C@@H]1CCC[C@@H]([C@@H](O)C(=O)[O-])C1 234842724 572788382 /nfs/dbraw/zinc/78/83/82/572788382.db2.gz VZQCYFRTSDLPCB-BWZBUEFSSA-N -1 0 188.223 0.637 10 0 ACAERM Nc1cncc(/C=C\C(=O)[O-])c1 307933459 572788418 /nfs/dbraw/zinc/78/84/18/572788418.db2.gz ZRLPGRVSKAXRFO-UPHRSURJSA-N -1 0 164.164 0.762 10 0 ACAERM O=C([O-])[C@H](OCCCO)C1CCC1 236500720 572789222 /nfs/dbraw/zinc/78/92/22/572789222.db2.gz TZFIJFYSDLELPH-MRVPVSSYSA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])[C@@H](OCCCO)C1CCC1 236498110 572789642 /nfs/dbraw/zinc/78/96/42/572789642.db2.gz TZFIJFYSDLELPH-QMMMGPOBSA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])c1cc[n+]([O-])cc1F 117805372 572789697 /nfs/dbraw/zinc/78/96/97/572789697.db2.gz BVROXLYELFKBQU-UHFFFAOYSA-N -1 0 157.100 0.157 10 0 ACAERM Cc1ccc(C(=O)C[C@H](O)C(=O)[O-])o1 238549843 572789795 /nfs/dbraw/zinc/78/97/95/572789795.db2.gz XVLHZVFFWMXFGR-ZETCQYMHSA-N -1 0 198.174 0.606 10 0 ACAERM Cc1ccc(C(=O)C[C@@H](O)C(=O)[O-])o1 238549802 572790231 /nfs/dbraw/zinc/79/02/31/572790231.db2.gz XVLHZVFFWMXFGR-SSDOTTSWSA-N -1 0 198.174 0.606 10 0 ACAERM CCC(=O)C=C(O)CC(=O)[O-] 307769792 572791142 /nfs/dbraw/zinc/79/11/42/572791142.db2.gz FUFHMVKIKZOAGA-GQCTYLIASA-N -1 0 158.153 0.882 10 0 ACAERM Cc1ncc(CC(=O)[O-])c(CO)c1O 141608782 572791198 /nfs/dbraw/zinc/79/11/98/572791198.db2.gz DPYQYHCGVNDEKV-UHFFFAOYSA-N -1 0 197.190 0.215 10 0 ACAERM O=C([O-])COCCCCCCO 236502774 572791803 /nfs/dbraw/zinc/79/18/03/572791803.db2.gz BJHGORSLEMHCQZ-UHFFFAOYSA-N -1 0 176.212 0.640 10 0 ACAERM CO[C@@H]1CCC[C@@H]1N/C=C/C(=O)[O-] 234843103 572791648 /nfs/dbraw/zinc/79/16/48/572791648.db2.gz NWSCKTYEJMDKFO-LXBADBFVSA-N -1 0 185.223 0.742 10 0 ACAERM CC[C@H](O)CCN/C=C\C(=O)[O-] 307935129 572792250 /nfs/dbraw/zinc/79/22/50/572792250.db2.gz JRYYEYFCUVTUCB-NGAMADIESA-N -1 0 173.212 0.335 10 0 ACAERM O=C([O-])/C=C\NCC1(O)CCC1 307935172 572792289 /nfs/dbraw/zinc/79/22/89/572792289.db2.gz JZAINDZLGRDVBK-DJWKRKHSSA-N -1 0 171.196 0.089 10 0 ACAERM CC(C)(C)OCCNC(=O)C(=O)[O-] 308131746 572792779 /nfs/dbraw/zinc/79/27/79/572792779.db2.gz BHAZGYVNQWSRQF-UHFFFAOYSA-N -1 0 189.211 0.002 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCC[C@@H]1CO 236508221 572794929 /nfs/dbraw/zinc/79/49/29/572794929.db2.gz ILIVGWMRMRINRB-HYNBTVFTSA-N -1 0 199.250 0.583 10 0 ACAERM CC[C@](C)(CO)N/C=C\C(=O)[O-] 307936504 572796869 /nfs/dbraw/zinc/79/68/69/572796869.db2.gz NQTZDNDBDCKREE-PULIVWKDSA-N -1 0 173.212 0.335 10 0 ACAERM CCOC[C@@H](C)N/C=C\C(=O)[O-] 307939661 572803683 /nfs/dbraw/zinc/80/36/83/572803683.db2.gz UJGHIUJUKANNDS-IQXGSHKSSA-N -1 0 173.212 0.599 10 0 ACAERM CC[C@H](C)[C@H](OC)C(=O)[N-]OC 307941039 572806982 /nfs/dbraw/zinc/80/69/82/572806982.db2.gz BYWIHBDGYWJOED-BQBZGAKWSA-N -1 0 175.228 0.725 10 0 ACAERM Cc1c[nH]c(CO)c1CCC(=O)[O-] 238554787 572796635 /nfs/dbraw/zinc/79/66/35/572796635.db2.gz QIQFFUOEDRYAIE-UHFFFAOYSA-N -1 0 183.207 0.833 10 0 ACAERM CC[C@@](C)(CO)N/C=C\C(=O)[O-] 307936502 572797041 /nfs/dbraw/zinc/79/70/41/572797041.db2.gz NQTZDNDBDCKREE-LGYSABEFSA-N -1 0 173.212 0.335 10 0 ACAERM COc1nccc(CC(=O)[O-])n1 75067624 572797144 /nfs/dbraw/zinc/79/71/44/572797144.db2.gz PBYQIUJTHOOGIB-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM CC1(CN/C=C\C(=O)[O-])COC1 307936496 572797486 /nfs/dbraw/zinc/79/74/86/572797486.db2.gz NPLHKSVTPLEPDP-IHWYPQMZSA-N -1 0 171.196 0.211 10 0 ACAERM COc1ncc(CC(=O)[O-])c(C)n1 75067799 572797487 /nfs/dbraw/zinc/79/74/87/572797487.db2.gz PESULRQKXNAVSS-UHFFFAOYSA-N -1 0 182.179 0.421 10 0 ACAERM COCCCCN/C=C\C(=O)[O-] 307936464 572798316 /nfs/dbraw/zinc/79/83/16/572798316.db2.gz NLNBGICHEBKXOB-XQRVVYSFSA-N -1 0 173.212 0.601 10 0 ACAERM Cc1[nH]c2c(c1CC(=O)[O-])CN(C)C2 214766147 572800225 /nfs/dbraw/zinc/80/02/25/572800225.db2.gz FRWYSGNCIUBHOJ-UHFFFAOYSA-N -1 0 194.234 0.896 10 0 ACAERM CC(C)[C@@H](O)CN/C=C\C(=O)[O-] 307939132 572799769 /nfs/dbraw/zinc/79/97/69/572799769.db2.gz TZKPPYNWYLMDJG-AVALRIAPSA-N -1 0 173.212 0.191 10 0 ACAERM O=C([O-])/C=C\NCc1ccoc1 307937700 572799782 /nfs/dbraw/zinc/79/97/82/572799782.db2.gz POCOHPDCEUFFSF-IWQZZHSRSA-N -1 0 167.164 0.968 10 0 ACAERM CC(C)[C@H](O)CN/C=C\C(=O)[O-] 307939133 572799906 /nfs/dbraw/zinc/79/99/06/572799906.db2.gz TZKPPYNWYLMDJG-KFOINNEUSA-N -1 0 173.212 0.191 10 0 ACAERM CCC/C(=C\C(=O)[O-])CO 714552969 572799984 /nfs/dbraw/zinc/79/99/84/572799984.db2.gz MLUWYGDXDIOODA-GQCTYLIASA-N -1 0 144.170 0.790 10 0 ACAERM COc1noc(C)c1CC(=O)[O-] 75067661 572800171 /nfs/dbraw/zinc/80/01/71/572800171.db2.gz VQRGEQIJEAFFEK-UHFFFAOYSA-N -1 0 171.152 0.619 10 0 ACAERM COc1nccc(CCC(=O)[O-])n1 75067798 572800186 /nfs/dbraw/zinc/80/01/86/572800186.db2.gz PMCJPISKNHKSIP-UHFFFAOYSA-N -1 0 182.179 0.502 10 0 ACAERM O=C([O-])C=CNOCC(F)(F)F 307939096 572800197 /nfs/dbraw/zinc/80/01/97/572800197.db2.gz STSXPIACHJMVCT-UPHRSURJSA-N -1 0 185.101 0.668 10 0 ACAERM COc1nccc([C@@H](C)C(=O)[O-])n1 75067797 572800381 /nfs/dbraw/zinc/80/03/81/572800381.db2.gz QTVRTJUAADUYNW-RXMQYKEDSA-N -1 0 182.179 0.673 10 0 ACAERM COc1ncc(CCC(=O)[O-])cn1 75067800 572800436 /nfs/dbraw/zinc/80/04/36/572800436.db2.gz YNJKLKONDRCLHA-UHFFFAOYSA-N -1 0 182.179 0.502 10 0 ACAERM COc1nccc([C@H](C)C(=O)[O-])n1 75067796 572800814 /nfs/dbraw/zinc/80/08/14/572800814.db2.gz QTVRTJUAADUYNW-YFKPBYRVSA-N -1 0 182.179 0.673 10 0 ACAERM COc1cc(C2(C(=O)[O-])CC2)on1 75067808 572801065 /nfs/dbraw/zinc/80/10/65/572801065.db2.gz HSQHMYXXIZRFLM-UHFFFAOYSA-N -1 0 183.163 0.799 10 0 ACAERM NC(=O)C[C@@H]1CCC[C@@H]1CC(=O)[O-] 238553365 572801102 /nfs/dbraw/zinc/80/11/02/572801102.db2.gz XVPUVHIEQZXFJW-NKWVEPMBSA-N -1 0 185.223 0.753 10 0 ACAERM C[C@H](O)C(C)(C)N/C=C\C(=O)[O-] 307938183 572801241 /nfs/dbraw/zinc/80/12/41/572801241.db2.gz QYHIKWKRBKSETE-XSIKTDMUSA-N -1 0 173.212 0.334 10 0 ACAERM C[C@@H](O)C(C)(C)N/C=C\C(=O)[O-] 307938182 572801349 /nfs/dbraw/zinc/80/13/49/572801349.db2.gz QYHIKWKRBKSETE-WWVFMHICSA-N -1 0 173.212 0.334 10 0 ACAERM NC(=O)C[C@@H]1CCC[C@H]1CC(=O)[O-] 238553443 572801395 /nfs/dbraw/zinc/80/13/95/572801395.db2.gz XVPUVHIEQZXFJW-BQBZGAKWSA-N -1 0 185.223 0.753 10 0 ACAERM CC(C)(C)N1C(=O)CC[C@H]1C(=O)[O-] 117983638 572801564 /nfs/dbraw/zinc/80/15/64/572801564.db2.gz OMAXORVUGBQSAO-LURJTMIESA-N -1 0 185.223 0.861 10 0 ACAERM COc1nc(C)cc([C@@H](C)C(=O)[O-])n1 75068214 572801613 /nfs/dbraw/zinc/80/16/13/572801613.db2.gz NBZNIUOWDCPGHZ-ZCFIWIBFSA-N -1 0 196.206 0.982 10 0 ACAERM O=C([O-])[C@H](CC(F)F)n1cnnc1 308132504 572801775 /nfs/dbraw/zinc/80/17/75/572801775.db2.gz FYHSHGKBUIWKGZ-BYPYZUCNSA-N -1 0 191.137 0.559 10 0 ACAERM C[C@@H]1C[C@@H](N2CC(=O)NC2=O)CCO1 235345121 572802480 /nfs/dbraw/zinc/80/24/80/572802480.db2.gz NPCSORJXJSROLY-RQJHMYQMSA-N -1 0 198.222 0.106 10 0 ACAERM CCOC[C@H](C)N/C=C\C(=O)[O-] 307939662 572802633 /nfs/dbraw/zinc/80/26/33/572802633.db2.gz UJGHIUJUKANNDS-MJSGSUOKSA-N -1 0 173.212 0.599 10 0 ACAERM COc1nc(C)cc([C@H](C)C(=O)[O-])n1 75068215 572804095 /nfs/dbraw/zinc/80/40/95/572804095.db2.gz NBZNIUOWDCPGHZ-LURJTMIESA-N -1 0 196.206 0.982 10 0 ACAERM COc1nn(C)cc1C[C@@H](C)C(=O)[O-] 75068298 572804352 /nfs/dbraw/zinc/80/43/52/572804352.db2.gz QFPRDEOOLKXALF-ZCFIWIBFSA-N -1 0 198.222 0.692 10 0 ACAERM O=C([O-])[C@@H](CO)C1CCSCC1 107134541 572804528 /nfs/dbraw/zinc/80/45/28/572804528.db2.gz OLFWSTHCSUOVAG-ZETCQYMHSA-N -1 0 190.264 0.823 10 0 ACAERM O=C([O-])[C@H](CO)C1CCSCC1 107134538 572804745 /nfs/dbraw/zinc/80/47/45/572804745.db2.gz OLFWSTHCSUOVAG-SSDOTTSWSA-N -1 0 190.264 0.823 10 0 ACAERM C[C@@H]1CCn2nc(CC(=O)[O-])nc2N1 235358716 572804851 /nfs/dbraw/zinc/80/48/51/572804851.db2.gz YCGUIOGJXDVFGD-RXMQYKEDSA-N -1 0 196.210 0.109 10 0 ACAERM O=C([O-])[C@@H](CO)C[C@H]1CCSC1 107134534 572804981 /nfs/dbraw/zinc/80/49/81/572804981.db2.gz QYQPRDDSFXCALF-RNFRBKRXSA-N -1 0 190.264 0.823 10 0 ACAERM O=C([O-])[C@@H](CO)C[C@@H]1CCSC1 107134533 572804986 /nfs/dbraw/zinc/80/49/86/572804986.db2.gz QYQPRDDSFXCALF-NKWVEPMBSA-N -1 0 190.264 0.823 10 0 ACAERM CSCC(=O)NC/C=C/C(=O)[O-] 307941825 572805127 /nfs/dbraw/zinc/80/51/27/572805127.db2.gz COMPNPDGHFAPAM-NSCUHMNNSA-N -1 0 189.236 0.106 10 0 ACAERM CCONC/C=C(\CC)C(=O)[O-] 307941218 572805453 /nfs/dbraw/zinc/80/54/53/572805453.db2.gz YPKWBTLHSPCGSU-FNORWQNLSA-N -1 0 173.212 0.949 10 0 ACAERM C[C@H](CC1OCCO1)C(=O)[O-] 49804714 572805523 /nfs/dbraw/zinc/80/55/23/572805523.db2.gz TZNNRDUXWOOURA-RXMQYKEDSA-N -1 0 160.169 0.470 10 0 ACAERM O=C([O-])[C@@H](O)CCn1cccc1 236519747 572805572 /nfs/dbraw/zinc/80/55/72/572805572.db2.gz BBIOENPALKQSJB-ZETCQYMHSA-N -1 0 169.180 0.324 10 0 ACAERM CC[C@@H](C)[C@@H](OC)C(=O)[N-]OC 307941042 572805604 /nfs/dbraw/zinc/80/56/04/572805604.db2.gz BYWIHBDGYWJOED-RNFRBKRXSA-N -1 0 175.228 0.725 10 0 ACAERM NC(=O)C[C@H]1CCC[C@H]1CC(=O)[O-] 238556230 572805756 /nfs/dbraw/zinc/80/57/56/572805756.db2.gz XVPUVHIEQZXFJW-RQJHMYQMSA-N -1 0 185.223 0.753 10 0 ACAERM C[C@H](O)C[C@@H](C)N/C=C\C(=O)[O-] 307940977 572805975 /nfs/dbraw/zinc/80/59/75/572805975.db2.gz YIIXRHJJGILGQC-FKCQFORESA-N -1 0 173.212 0.334 10 0 ACAERM CSCC(=O)NC/C=C\C(=O)[O-] 307941824 572806092 /nfs/dbraw/zinc/80/60/92/572806092.db2.gz COMPNPDGHFAPAM-IHWYPQMZSA-N -1 0 189.236 0.106 10 0 ACAERM C[C@H](O)C[C@H](C)N/C=C\C(=O)[O-] 307940979 572806396 /nfs/dbraw/zinc/80/63/96/572806396.db2.gz YIIXRHJJGILGQC-NBJOHNLQSA-N -1 0 173.212 0.334 10 0 ACAERM C[C@H](CC(=O)[O-])C1OCCO1 49804710 572806562 /nfs/dbraw/zinc/80/65/62/572806562.db2.gz QRNQOIZJEOTWMF-RXMQYKEDSA-N -1 0 160.169 0.470 10 0 ACAERM O=C([O-])/C=C/NC[C@H](O)C(F)(F)F 236520214 572806609 /nfs/dbraw/zinc/80/66/09/572806609.db2.gz UWGYVZKGJGWFRN-QPHDTYRISA-N -1 0 199.128 0.098 10 0 ACAERM O=C([O-])/C=C\NCc1cncs1 307941185 572806634 /nfs/dbraw/zinc/80/66/34/572806634.db2.gz YKSVAKZNVAUJKR-UPHRSURJSA-N -1 0 184.220 0.831 10 0 ACAERM CCc1nnc([C@@H]2C[C@@]2(C)C(=O)[O-])[nH]1 713534306 572806729 /nfs/dbraw/zinc/80/67/29/572806729.db2.gz ODWJELDQVACUKG-SSDLBLMSSA-N -1 0 195.222 0.945 10 0 ACAERM CC[C@H](C)[C@@H](OC)C(=O)[N-]OC 307941040 572807314 /nfs/dbraw/zinc/80/73/14/572807314.db2.gz BYWIHBDGYWJOED-NKWVEPMBSA-N -1 0 175.228 0.725 10 0 ACAERM COc1ncnc(C)c1CC(=O)[O-] 75086015 572807420 /nfs/dbraw/zinc/80/74/20/572807420.db2.gz CMIIOUHWKAIDNO-UHFFFAOYSA-N -1 0 182.179 0.421 10 0 ACAERM NC(=O)C[C@H]1CCC[C@@H]1CC(=O)[O-] 238556172 572807447 /nfs/dbraw/zinc/80/74/47/572807447.db2.gz XVPUVHIEQZXFJW-RNFRBKRXSA-N -1 0 185.223 0.753 10 0 ACAERM COc1cc(CCC(=O)[O-])ncn1 75086006 572807502 /nfs/dbraw/zinc/80/75/02/572807502.db2.gz FRLTYNVFMBZGHP-UHFFFAOYSA-N -1 0 182.179 0.502 10 0 ACAERM COC(=O)C=C([O-])c1nc[nH]c1C 75085984 572807529 /nfs/dbraw/zinc/80/75/29/572807529.db2.gz LYVZMLROHKNHAK-UHFFFAOYSA-N -1 0 182.179 0.464 10 0 ACAERM COC(=O)C=C([O-])c1cc(C)[nH]n1 75085981 572807698 /nfs/dbraw/zinc/80/76/98/572807698.db2.gz RGRTUSNOWSNKFS-UHFFFAOYSA-N -1 0 182.179 0.464 10 0 ACAERM CONCc1c(C)o[n-]c1=O 75085153 572807945 /nfs/dbraw/zinc/80/79/45/572807945.db2.gz MOBUKOMKUOECFT-UHFFFAOYSA-N -1 0 158.157 0.340 10 0 ACAERM CCc1nc(OC)ncc1C(=O)[O-] 75086019 572807996 /nfs/dbraw/zinc/80/79/96/572807996.db2.gz DHZMUVIQMACXJN-UHFFFAOYSA-N -1 0 182.179 0.746 10 0 ACAERM COc1n[nH]cc1CC(=O)[O-] 75085115 572808008 /nfs/dbraw/zinc/80/80/08/572808008.db2.gz PGWBARDXXZFOFP-UHFFFAOYSA-N -1 0 156.141 0.045 10 0 ACAERM COc1nc(C(=O)[O-])ns1 75085211 572808069 /nfs/dbraw/zinc/80/80/69/572808069.db2.gz XUIRZWXNIPWMBM-UHFFFAOYSA-N -1 0 160.154 0.245 10 0 ACAERM COC(=O)C=C([O-])c1c[nH]c(C)n1 75085986 572808086 /nfs/dbraw/zinc/80/80/86/572808086.db2.gz KOMRANXDNSGGHQ-UHFFFAOYSA-N -1 0 182.179 0.464 10 0 ACAERM COC(=O)C=C([O-])c1ncco1 75085422 572808331 /nfs/dbraw/zinc/80/83/31/572808331.db2.gz BGHUUDYMIDJYHI-UHFFFAOYSA-N -1 0 169.136 0.420 10 0 ACAERM COC(=O)C=C([O-])c1cnoc1C 75086095 572808497 /nfs/dbraw/zinc/80/84/97/572808497.db2.gz RGVXRUFLXNUKDN-UHFFFAOYSA-N -1 0 183.163 0.729 10 0 ACAERM COc1ncncc1CCC(=O)[O-] 75086008 572808513 /nfs/dbraw/zinc/80/85/13/572808513.db2.gz NEIDSJJSUACAJQ-UHFFFAOYSA-N -1 0 182.179 0.502 10 0 ACAERM COC(=O)C=C([O-])c1cc(C)on1 75086092 572808643 /nfs/dbraw/zinc/80/86/43/572808643.db2.gz GVZBOMCSSLDEMY-UHFFFAOYSA-N -1 0 183.163 0.729 10 0 ACAERM COc1ncc(C)c(CC(=O)[O-])n1 75086010 572808704 /nfs/dbraw/zinc/80/87/04/572808704.db2.gz MZAUEQAQVJAHKT-UHFFFAOYSA-N -1 0 182.179 0.421 10 0 ACAERM C[C@@H](NC(=O)NCCCF)C(=O)[O-] 308137996 572808706 /nfs/dbraw/zinc/80/87/06/572808706.db2.gz JOJWTLCHOHVXQO-RXMQYKEDSA-N -1 0 192.190 0.118 10 0 ACAERM COC(=O)C=C([O-])c1cnoc1 75085424 572808807 /nfs/dbraw/zinc/80/88/07/572808807.db2.gz MPBQVECJNGDIBM-UHFFFAOYSA-N -1 0 169.136 0.420 10 0 ACAERM COC(=O)C=C([O-])c1nnc(C)o1 75086202 572808865 /nfs/dbraw/zinc/80/88/65/572808865.db2.gz FRRKIWIEDCPALC-UHFFFAOYSA-N -1 0 184.151 0.124 10 0 ACAERM COC(=O)C=C([O-])c1ccns1 75086273 572808989 /nfs/dbraw/zinc/80/89/89/572808989.db2.gz LEJWRSYJMQOMNJ-UHFFFAOYSA-N -1 0 185.204 0.889 10 0 ACAERM COC(=O)C=C([O-])c1n[nH]cc1C 75085979 572809011 /nfs/dbraw/zinc/80/90/11/572809011.db2.gz XRNMXKDTLUDBSL-UHFFFAOYSA-N -1 0 182.179 0.464 10 0 ACAERM COc1nc(C)c(C)c(C(=O)[O-])n1 75086017 572809252 /nfs/dbraw/zinc/80/92/52/572809252.db2.gz QXCKFHJMEFBEBE-UHFFFAOYSA-N -1 0 182.179 0.800 10 0 ACAERM COC(=O)C=C([O-])c1cncn1C 75085993 572809538 /nfs/dbraw/zinc/80/95/38/572809538.db2.gz ICTPCHRFEYRMLW-UHFFFAOYSA-N -1 0 182.179 0.166 10 0 ACAERM COc1ncc(C)c(C(=O)[O-])n1 75085376 572809618 /nfs/dbraw/zinc/80/96/18/572809618.db2.gz HFXMDUJQSYIHJL-UHFFFAOYSA-N -1 0 168.152 0.492 10 0 ACAERM COC1CC(N/C=C\C(=O)[O-])C1 307943090 572809641 /nfs/dbraw/zinc/80/96/41/572809641.db2.gz RFBZNLQIVQWKOM-IHWYPQMZSA-N -1 0 171.196 0.352 10 0 ACAERM COc1cnc2[nH]cc(C(=O)[O-])c2n1 75086745 572811174 /nfs/dbraw/zinc/81/11/74/572811174.db2.gz YBWKBJWNPYBIHH-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM COC(=O)C=C([O-])c1cnc(C)o1 75086088 572809771 /nfs/dbraw/zinc/80/97/71/572809771.db2.gz ZSCWRMNLCYQDNW-UHFFFAOYSA-N -1 0 183.163 0.729 10 0 ACAERM COC(=O)C=C([O-])c1cc(OC)no1 75087557 572811194 /nfs/dbraw/zinc/81/11/94/572811194.db2.gz MQLXSTIMNCJKTE-UHFFFAOYSA-N -1 0 199.162 0.429 10 0 ACAERM COC(=O)C=C([O-])c1ncoc1C 75086085 572810097 /nfs/dbraw/zinc/81/00/97/572810097.db2.gz BVMXBNPZUDDICH-UHFFFAOYSA-N -1 0 183.163 0.729 10 0 ACAERM COC(=O)C=C([O-])c1cocn1 75085420 572810145 /nfs/dbraw/zinc/81/01/45/572810145.db2.gz GVPWJGMKYRNFKS-UHFFFAOYSA-N -1 0 169.136 0.420 10 0 ACAERM COC(=O)C=C([O-])c1ncc(C)o1 75086090 572810304 /nfs/dbraw/zinc/81/03/04/572810304.db2.gz UNHAZZUDOYUBQX-UHFFFAOYSA-N -1 0 183.163 0.729 10 0 ACAERM CCO[N-]C(=O)[C@@H](OC)C1CC1 308139522 572811212 /nfs/dbraw/zinc/81/12/12/572811212.db2.gz GIXMKNBKFUZBTH-ZETCQYMHSA-N -1 0 173.212 0.479 10 0 ACAERM COC(=O)C=C([O-])c1nc(C)c[nH]1 75085988 572810509 /nfs/dbraw/zinc/81/05/09/572810509.db2.gz RGVNFIKPRXFOGX-UHFFFAOYSA-N -1 0 182.179 0.464 10 0 ACAERM CCn1ccc(C)c(C(=O)[O-])c1=O 49805677 572810649 /nfs/dbraw/zinc/81/06/49/572810649.db2.gz HASBAXTWWJOEGW-UHFFFAOYSA-N -1 0 181.191 0.875 10 0 ACAERM COc1cc([C@H](O)CC(=O)[O-])ccn1 75087300 572810955 /nfs/dbraw/zinc/81/09/55/572810955.db2.gz ROMMWJTWNXNJHB-SSDOTTSWSA-N -1 0 197.190 0.598 10 0 ACAERM CCC1([C@@H](O)CC(=O)[O-])COC1 307943951 572811495 /nfs/dbraw/zinc/81/14/95/572811495.db2.gz GFLYOZFBGWONBX-LURJTMIESA-N -1 0 174.196 0.249 10 0 ACAERM COC(=O)C=C([O-])c1cnoc1OC 75087555 572811549 /nfs/dbraw/zinc/81/15/49/572811549.db2.gz FJLKDFLPBVECJJ-UHFFFAOYSA-N -1 0 199.162 0.429 10 0 ACAERM CCc1nc(C([O-])=CC(=O)OC)co1 75087305 572811619 /nfs/dbraw/zinc/81/16/19/572811619.db2.gz CUAWWXJOMMPGQN-UHFFFAOYSA-N -1 0 197.190 0.983 10 0 ACAERM CCC[C@@H](C)S(=O)(=O)[N-]C(C)=O 307944121 572811775 /nfs/dbraw/zinc/81/17/75/572811775.db2.gz GKQDWKHYAWAXCK-ZCFIWIBFSA-N -1 0 193.268 0.641 10 0 ACAERM COC(=O)C=C([O-])c1c[nH]nc1OC 75087489 572811873 /nfs/dbraw/zinc/81/18/73/572811873.db2.gz QMUFKWKZAKBMCW-UHFFFAOYSA-N -1 0 198.178 0.164 10 0 ACAERM COCc1ccnc(CCC(=O)[O-])n1 75087175 572811918 /nfs/dbraw/zinc/81/19/18/572811918.db2.gz ORFOGFLWQQEHQJ-UHFFFAOYSA-N -1 0 196.206 0.640 10 0 ACAERM Cn1cc2c(c1)[C@@](O)(C(=O)[O-])CCC2 75122222 572811943 /nfs/dbraw/zinc/81/19/43/572811943.db2.gz ZTNGREOZHQPLAM-SNVBAGLBSA-N -1 0 195.218 0.634 10 0 ACAERM COC(=O)CC(=O)c1c(C)o[n-]c1=O 75087553 572812124 /nfs/dbraw/zinc/81/21/24/572812124.db2.gz FZSXMYRMGFWPHN-UHFFFAOYSA-N -1 0 199.162 0.434 10 0 ACAERM CCc1n[nH]cc1C([O-])=CC(=O)OC 75087133 572812319 /nfs/dbraw/zinc/81/23/19/572812319.db2.gz WMILDEQKYOCGPS-UHFFFAOYSA-N -1 0 196.206 0.718 10 0 ACAERM Cn1cc2c(c1)[C@](O)(C(=O)[O-])CCC2 75122220 572812721 /nfs/dbraw/zinc/81/27/21/572812721.db2.gz ZTNGREOZHQPLAM-JTQLQIEISA-N -1 0 195.218 0.634 10 0 ACAERM COc1nc([C@@H](C(=O)[O-])C2CC2)no1 75087487 572812812 /nfs/dbraw/zinc/81/28/12/572812812.db2.gz KQENJFRKWMDKFS-YFKPBYRVSA-N -1 0 198.178 0.656 10 0 ACAERM COc1cnc2c(C(=O)[O-])c[nH]c2n1 75086744 572812998 /nfs/dbraw/zinc/81/29/98/572812998.db2.gz DSPVSMUHOIAASJ-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM CCC1([C@H](O)CC(=O)[O-])COC1 307943952 572813039 /nfs/dbraw/zinc/81/30/39/572813039.db2.gz GFLYOZFBGWONBX-ZCFIWIBFSA-N -1 0 174.196 0.249 10 0 ACAERM COc1nc(C)nc(CC(=O)[O-])c1C 75087215 572813200 /nfs/dbraw/zinc/81/32/00/572813200.db2.gz AGAIIXAMFXUIEK-UHFFFAOYSA-N -1 0 196.206 0.729 10 0 ACAERM COc1ncc2[nH]cc(C(=O)[O-])c2n1 75086748 572813242 /nfs/dbraw/zinc/81/32/42/572813242.db2.gz QVOAJGHTRKTGDU-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM CCC[C@H](C)S(=O)(=O)[N-]C(C)=O 307944120 572813270 /nfs/dbraw/zinc/81/32/70/572813270.db2.gz GKQDWKHYAWAXCK-LURJTMIESA-N -1 0 193.268 0.641 10 0 ACAERM CO/C=C\CC(=O)[O-] 198821174 572813329 /nfs/dbraw/zinc/81/33/29/572813329.db2.gz LBCCFAQUFDEKMN-RQOWECAXSA-N -1 0 116.116 0.621 10 0 ACAERM CC=CCS(=O)(=O)c1cnn[n-]1 307944980 572813514 /nfs/dbraw/zinc/81/35/14/572813514.db2.gz HRKWRLCYQTVAPI-IHWYPQMZSA-N -1 0 187.224 0.155 10 0 ACAERM COc1nc(C)nc(C)c1CC(=O)[O-] 75087217 572813634 /nfs/dbraw/zinc/81/36/34/572813634.db2.gz BDRFHRKCSRGBEQ-UHFFFAOYSA-N -1 0 196.206 0.729 10 0 ACAERM COc1cc(C)n(CC(=O)[O-])c(=O)c1 75123608 572814244 /nfs/dbraw/zinc/81/42/44/572814244.db2.gz DOXOJGBKOBOEFF-UHFFFAOYSA-N -1 0 197.190 0.250 10 0 ACAERM Cc1ncc2c(n1)C[S@@](=O)C=C2[O-] 75122929 572814340 /nfs/dbraw/zinc/81/43/40/572814340.db2.gz XXEAODINFXJXBU-ZDUSSCGKSA-N -1 0 196.231 0.230 10 0 ACAERM O=C([O-])c1ccnc2c1C[S@@](=O)C2 75123669 572814606 /nfs/dbraw/zinc/81/46/06/572814606.db2.gz INIVYFBEPWVWLV-ZDUSSCGKSA-N -1 0 197.215 0.542 10 0 ACAERM O=C([O-])c1cnc2c(c1)C[S@](=O)C2 75123683 572814734 /nfs/dbraw/zinc/81/47/34/572814734.db2.gz FEROHVDHJNQJOD-CYBMUJFWSA-N -1 0 197.215 0.542 10 0 ACAERM Cc1cn(C)c([C@](C)(O)C(=O)[O-])c1C 75123692 572815028 /nfs/dbraw/zinc/81/50/28/572815028.db2.gz IANPMLQKTIZPDT-JTQLQIEISA-N -1 0 197.234 0.934 10 0 ACAERM Cc1cn(C)c([C@@](C)(O)C(=O)[O-])c1C 75123695 572815078 /nfs/dbraw/zinc/81/50/78/572815078.db2.gz IANPMLQKTIZPDT-SNVBAGLBSA-N -1 0 197.234 0.934 10 0 ACAERM COCc1c(C(=O)[O-])cn(C)c1C=O 75123611 572815163 /nfs/dbraw/zinc/81/51/63/572815163.db2.gz RHEPKEJNIOVGFA-UHFFFAOYSA-N -1 0 197.190 0.682 10 0 ACAERM CC(=O)c1cc(N)c(CC(=O)[O-])n1C 75122917 572815456 /nfs/dbraw/zinc/81/54/56/572815456.db2.gz YVMLERLCIOLNAR-UHFFFAOYSA-N -1 0 196.206 0.437 10 0 ACAERM COC1CN(C/C(C)=C/C(=O)[O-])C1 308133960 572815789 /nfs/dbraw/zinc/81/57/89/572815789.db2.gz GYOWSTCYBHAEOI-XVNBXDOJSA-N -1 0 185.223 0.348 10 0 ACAERM O=C([O-])c1ccnc2c1C[S@](=O)C2 75123674 572816094 /nfs/dbraw/zinc/81/60/94/572816094.db2.gz INIVYFBEPWVWLV-CYBMUJFWSA-N -1 0 197.215 0.542 10 0 ACAERM COC1CN(C/C(C)=C\C(=O)[O-])C1 308133958 572816188 /nfs/dbraw/zinc/81/61/88/572816188.db2.gz GYOWSTCYBHAEOI-CLTKARDFSA-N -1 0 185.223 0.348 10 0 ACAERM COC(C)(C)C[C@@H](O)C(=O)[O-] 234601474 572816427 /nfs/dbraw/zinc/81/64/27/572816427.db2.gz GTDOULYPRGGZBE-RXMQYKEDSA-N -1 0 162.185 0.247 10 0 ACAERM Cn1c(C(=O)[O-])c(N)c2cnsc21 75123689 572816726 /nfs/dbraw/zinc/81/67/26/572816726.db2.gz NXBBMNBQKJMSOA-UHFFFAOYSA-N -1 0 197.219 0.915 10 0 ACAERM O=C([O-])c1cnc2c(c1)C[S@@](=O)C2 75123678 572816878 /nfs/dbraw/zinc/81/68/78/572816878.db2.gz FEROHVDHJNQJOD-ZDUSSCGKSA-N -1 0 197.215 0.542 10 0 ACAERM COc1ccn([C@H](C)C(=O)[O-])c(=O)c1 75123595 572816978 /nfs/dbraw/zinc/81/69/78/572816978.db2.gz ZYPBTQOKAYMLDM-ZCFIWIBFSA-N -1 0 197.190 0.503 10 0 ACAERM O=C([O-])c1cc(F)cc2[nH]c(=O)oc12 75123587 572817212 /nfs/dbraw/zinc/81/72/12/572817212.db2.gz CNISLUBKXRBUAJ-UHFFFAOYSA-N -1 0 197.121 0.958 10 0 ACAERM Cc1ncc2c(n1)C[S@](=O)C=C2[O-] 75122932 572817373 /nfs/dbraw/zinc/81/73/73/572817373.db2.gz XXEAODINFXJXBU-CYBMUJFWSA-N -1 0 196.231 0.230 10 0 ACAERM C[C@@H](OC[C@H](O)C(C)(C)C)C(=O)[O-] 308135573 572817605 /nfs/dbraw/zinc/81/76/05/572817605.db2.gz IAOOOGLAKWJRNS-RQJHMYQMSA-N -1 0 190.239 0.883 10 0 ACAERM C[C@@H]1CC[C@H]1NC(=O)CCC(=O)[O-] 308135561 572818010 /nfs/dbraw/zinc/81/80/10/572818010.db2.gz IAFLIKYJSCFIMN-RNFRBKRXSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H](OC[C@@H](O)C(C)(C)C)C(=O)[O-] 308135571 572818158 /nfs/dbraw/zinc/81/81/58/572818158.db2.gz IAOOOGLAKWJRNS-NKWVEPMBSA-N -1 0 190.239 0.883 10 0 ACAERM C[C@@H]1CC[C@@H]1NC(=O)CCC(=O)[O-] 308135562 572819121 /nfs/dbraw/zinc/81/91/21/572819121.db2.gz IAFLIKYJSCFIMN-RQJHMYQMSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H](OC[C@H](O)C(C)(C)C)C(=O)[O-] 308135570 572819920 /nfs/dbraw/zinc/81/99/20/572819920.db2.gz IAOOOGLAKWJRNS-BQBZGAKWSA-N -1 0 190.239 0.883 10 0 ACAERM O=C([O-])c1c(Cl)nc2n1CCN2 75119358 572819383 /nfs/dbraw/zinc/81/93/83/572819383.db2.gz UXZWQLJFJCSZKZ-UHFFFAOYSA-N -1 0 187.586 0.660 10 0 ACAERM C[C@H]1CC[C@H]1NC(=O)CCC(=O)[O-] 308135560 572819440 /nfs/dbraw/zinc/81/94/40/572819440.db2.gz IAFLIKYJSCFIMN-NKWVEPMBSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H](CC(=O)[O-])Nn1cccc1 85830379 572820266 /nfs/dbraw/zinc/82/02/66/572820266.db2.gz YVOSZTLODDXYNI-SSDOTTSWSA-N -1 0 168.196 0.895 10 0 ACAERM C[C@@H](OC[C@@H](O)C(C)(C)C)C(=O)[O-] 308135572 572819662 /nfs/dbraw/zinc/81/96/62/572819662.db2.gz IAOOOGLAKWJRNS-RNFRBKRXSA-N -1 0 190.239 0.883 10 0 ACAERM C[C@H]1CC[C@@H]1NC(=O)CCC(=O)[O-] 308135559 572819843 /nfs/dbraw/zinc/81/98/43/572819843.db2.gz IAFLIKYJSCFIMN-BQBZGAKWSA-N -1 0 185.223 0.766 10 0 ACAERM Cn1cc2[nH]cc(C(=O)[O-])c(=O)c2c1 75120104 572819852 /nfs/dbraw/zinc/81/98/52/572819852.db2.gz YRBHURSGEFONBC-UHFFFAOYSA-N -1 0 192.174 0.565 10 0 ACAERM CO[C@@H]1CC[C@H](N/C=C/C(=O)[O-])C1 234858198 572819884 /nfs/dbraw/zinc/81/98/84/572819884.db2.gz YLKAGCXZIJPFNX-ODAVYXMRSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1CCCC[C@]1(O)S(=O)(=O)[O-] 235265687 572820291 /nfs/dbraw/zinc/82/02/91/572820291.db2.gz SBVOJRDIMYXFGM-RQJHMYQMSA-N -1 0 194.252 0.773 10 0 ACAERM C[C@@H](O)C(C)(C)N/C=C/C(=O)[O-] 235265014 572820346 /nfs/dbraw/zinc/82/03/46/572820346.db2.gz QYHIKWKRBKSETE-BMMSZFGTSA-N -1 0 173.212 0.334 10 0 ACAERM O=C([O-])c1c[nH]c(=O)c(Cl)c1O 75119435 572820604 /nfs/dbraw/zinc/82/06/04/572820604.db2.gz WNPQZVIIAQRYMK-UHFFFAOYSA-N -1 0 189.554 0.432 10 0 ACAERM C[C@@H]1CCCC[C@@]1(O)S(=O)(=O)[O-] 235265802 572820612 /nfs/dbraw/zinc/82/06/12/572820612.db2.gz SBVOJRDIMYXFGM-RNFRBKRXSA-N -1 0 194.252 0.773 10 0 ACAERM Cc1c(O)c(=O)ccn1[C@@H](C)C(=O)[O-] 49893365 572820644 /nfs/dbraw/zinc/82/06/44/572820644.db2.gz ZTWHXSLYGKKOCJ-LURJTMIESA-N -1 0 197.190 0.508 10 0 ACAERM Cn1ccc(-c2nonc2C(=O)[O-])c1 75120618 572821164 /nfs/dbraw/zinc/82/11/64/572821164.db2.gz WSGXPLWSJVVFJL-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM O=C([O-])C1(c2ccc(O)cc2)COC1 75121319 572821299 /nfs/dbraw/zinc/82/12/99/572821299.db2.gz SOTLCDBAQGKIMY-UHFFFAOYSA-N -1 0 194.186 0.745 10 0 ACAERM O=C([O-])CCCNn1cccc1 85830716 572821402 /nfs/dbraw/zinc/82/14/02/572821402.db2.gz JPJLASKZCQEXKA-UHFFFAOYSA-N -1 0 168.196 0.896 10 0 ACAERM Cc1cc2c(n1C)[C@@H](C(=O)[O-])[NH2+]CC2 75121565 572821514 /nfs/dbraw/zinc/82/15/14/572821514.db2.gz PSIXIEMOZCOVCY-QMMMGPOBSA-N -1 0 194.234 0.605 10 0 ACAERM CC[C@@H](Nn1cccc1)C(=O)[O-] 85830964 572821580 /nfs/dbraw/zinc/82/15/80/572821580.db2.gz PWYWSMSPOOPKED-SSDOTTSWSA-N -1 0 168.196 0.895 10 0 ACAERM C[C@@H](CC(=O)[O-])Nn1cccc1 85830377 572821611 /nfs/dbraw/zinc/82/16/11/572821611.db2.gz YVOSZTLODDXYNI-ZETCQYMHSA-N -1 0 168.196 0.895 10 0 ACAERM Cc1c(O)c(=O)ccn1[C@H](C)C(=O)[O-] 49893352 572821785 /nfs/dbraw/zinc/82/17/85/572821785.db2.gz ZTWHXSLYGKKOCJ-ZCFIWIBFSA-N -1 0 197.190 0.508 10 0 ACAERM Cn1ccc2c(CC(=O)[O-])nn(C)c21 75120655 572821805 /nfs/dbraw/zinc/82/18/05/572821805.db2.gz UOHBISZOYZTKOZ-UHFFFAOYSA-N -1 0 193.206 0.539 10 0 ACAERM NC1=CC=C(C(=O)[O-])CC1 77985824 572822088 /nfs/dbraw/zinc/82/20/88/572822088.db2.gz WKZPSSGRAQILRV-UHFFFAOYSA-N -1 0 139.154 0.634 10 0 ACAERM Cc1c(C(=O)[O-])c2c(n1C)CC[NH2+]C2 75121530 572822310 /nfs/dbraw/zinc/82/23/10/572822310.db2.gz RPTDXGYQSPHGDR-UHFFFAOYSA-N -1 0 194.234 0.677 10 0 ACAERM Cc1nn2cccnc2c1CC(=O)[O-] 71471326 572822435 /nfs/dbraw/zinc/82/24/35/572822435.db2.gz IAMJMVAGXFHYTM-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM CC[C@H](Nn1cccc1)C(=O)[O-] 85830963 572822690 /nfs/dbraw/zinc/82/26/90/572822690.db2.gz PWYWSMSPOOPKED-ZETCQYMHSA-N -1 0 168.196 0.895 10 0 ACAERM Cc1nn(CC(=O)[O-])c2ccn(C)c12 75120654 572822988 /nfs/dbraw/zinc/82/29/88/572822988.db2.gz MMUMLACIVKDLMC-UHFFFAOYSA-N -1 0 193.206 0.768 10 0 ACAERM Cn1ccc2cnn(CCC(=O)[O-])c21 75120659 572823043 /nfs/dbraw/zinc/82/30/43/572823043.db2.gz RQSXTYCIWOQPIQ-UHFFFAOYSA-N -1 0 193.206 0.850 10 0 ACAERM Cc1cc2c(n1C)[C@H](C(=O)[O-])[NH2+]CC2 75121562 572823062 /nfs/dbraw/zinc/82/30/62/572823062.db2.gz PSIXIEMOZCOVCY-MRVPVSSYSA-N -1 0 194.234 0.605 10 0 ACAERM Cc1cnc(-n2cnc(C(=O)[O-])c2)o1 75120615 572823070 /nfs/dbraw/zinc/82/30/70/572823070.db2.gz PBMMCKURSOIGEP-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM O=C([O-])Cc1ccc(CNO)cc1 236533114 572827374 /nfs/dbraw/zinc/82/73/74/572827374.db2.gz PEHYDXDNHMOVIJ-UHFFFAOYSA-N -1 0 181.191 0.793 10 0 ACAERM Cc1nc2c(cc(C(=O)[O-])n2C)n1C 75120652 572823372 /nfs/dbraw/zinc/82/33/72/572823372.db2.gz BKMLDKRBEHUNRO-UHFFFAOYSA-N -1 0 193.206 0.918 10 0 ACAERM Cc1c(C(=O)[O-])c2c(n1C)C[NH2+]CC2 75121594 572823408 /nfs/dbraw/zinc/82/34/08/572823408.db2.gz NNHOWHHBPCVLJY-UHFFFAOYSA-N -1 0 194.234 0.677 10 0 ACAERM Nc1cc2c(cc1C(=O)[O-])OC[C@H]2[NH3+] 713761715 572827124 /nfs/dbraw/zinc/82/71/24/572827124.db2.gz XGPBRAABRGNLKA-SSDOTTSWSA-N -1 0 194.190 0.359 10 0 ACAERM Cn1ccc(-c2noc(C(=O)[O-])n2)c1 75120619 572824028 /nfs/dbraw/zinc/82/40/28/572824028.db2.gz ZRIAKRWKBTUQSX-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM O=C([O-])c1cc2c([nH]1)CC[S@](=O)C2 75124933 572827140 /nfs/dbraw/zinc/82/71/40/572827140.db2.gz XLHFMPLSKZGKMB-CYBMUJFWSA-N -1 0 199.231 0.518 10 0 ACAERM CC/C(=C\C(=O)[O-])CO 714560762 572824135 /nfs/dbraw/zinc/82/41/35/572824135.db2.gz PWAOTPHDHZRNFR-HWKANZROSA-N -1 0 130.143 0.400 10 0 ACAERM CCc1c(C(=O)[O-])c2c(n1C)C[NH2+]C2 75121589 572824479 /nfs/dbraw/zinc/82/44/79/572824479.db2.gz GRNZMCTXTBKRMM-UHFFFAOYSA-N -1 0 194.234 0.889 10 0 ACAERM O=C([O-])C1(c2ccccc2O)COC1 75121317 572824535 /nfs/dbraw/zinc/82/45/35/572824535.db2.gz QMJYWHDORURTIH-UHFFFAOYSA-N -1 0 194.186 0.745 10 0 ACAERM O=C([O-])CCC(=O)Nn1cccc1 85828144 572824583 /nfs/dbraw/zinc/82/45/83/572824583.db2.gz TYXVPUTUXSEIJZ-UHFFFAOYSA-N -1 0 182.179 0.423 10 0 ACAERM NC(=O)/C=C1/[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2 238574519 572824785 /nfs/dbraw/zinc/82/47/85/572824785.db2.gz HGWSUBYNQRGDFF-NSNLSLDVSA-N -1 0 193.202 0.305 10 0 ACAERM CCc1nc(N)oc1C(=O)[O-] 118240406 572826396 /nfs/dbraw/zinc/82/63/96/572826396.db2.gz SCOPRVUWACFTLM-UHFFFAOYSA-N -1 0 156.141 0.517 10 0 ACAERM COC1CN([C@H](C(=O)[O-])C2CC2)C1 308140833 572825039 /nfs/dbraw/zinc/82/50/39/572825039.db2.gz LCLZMAKUGRZRRB-QMMMGPOBSA-N -1 0 185.223 0.180 10 0 ACAERM CN1CCO[C@H](CCC(=O)[O-])C1 71478173 572825210 /nfs/dbraw/zinc/82/52/10/572825210.db2.gz FDBZTOGVGZDLAP-SSDOTTSWSA-N -1 0 173.212 0.182 10 0 ACAERM CN1CCC[C@@H](CCC(=O)[O-])C(=O)C1 75125002 572825490 /nfs/dbraw/zinc/82/54/90/572825490.db2.gz LFSLBXSITGTEAD-QMMMGPOBSA-N -1 0 199.250 0.762 10 0 ACAERM C[C@@H]1CCN(C)[C@H](CC(=O)[O-])C(=O)C1 75124960 572825516 /nfs/dbraw/zinc/82/55/16/572825516.db2.gz OYOKRNXPABYBMC-HTQZYQBOSA-N -1 0 199.250 0.761 10 0 ACAERM O=C([O-])c1cc2c([nH]1)C[S@](=O)CC2 75124940 572825532 /nfs/dbraw/zinc/82/55/32/572825532.db2.gz GOOKLBLGRKBVDW-ZDUSSCGKSA-N -1 0 199.231 0.518 10 0 ACAERM O=C([O-])c1ccccc1OCCNO 236532638 572825742 /nfs/dbraw/zinc/82/57/42/572825742.db2.gz ZGHQQCUPHMLQNE-UHFFFAOYSA-N -1 0 197.190 0.742 10 0 ACAERM O=C([O-])CCCC(=O)Nn1cccc1 85828133 572825818 /nfs/dbraw/zinc/82/58/18/572825818.db2.gz SKRLRDOSTDRIQX-UHFFFAOYSA-N -1 0 196.206 0.813 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCCN(C=O)C1 87972757 572825866 /nfs/dbraw/zinc/82/58/66/572825866.db2.gz LZQWQELXWLTYBI-BDAKNGLRSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H]1[C@H](CCC(=O)[O-])C(=O)CCN1C 75125023 572826090 /nfs/dbraw/zinc/82/60/90/572826090.db2.gz DSTUVMGPWYMIQB-YUMQZZPRSA-N -1 0 199.250 0.761 10 0 ACAERM O=C([N-]OC/C=C\Cl)[C@H]1CCO1 308141443 572826238 /nfs/dbraw/zinc/82/62/38/572826238.db2.gz HNTSRNWPVZETNU-FMGKZTHNSA-N -1 0 191.614 0.576 10 0 ACAERM COC1CN([C@@H](C(=O)[O-])C2CC2)C1 308140832 572826272 /nfs/dbraw/zinc/82/62/72/572826272.db2.gz LCLZMAKUGRZRRB-MRVPVSSYSA-N -1 0 185.223 0.180 10 0 ACAERM C[C@@H]1[C@H](CCC(=O)[O-])C(=O)CCN1C 75125019 572826283 /nfs/dbraw/zinc/82/62/83/572826283.db2.gz DSTUVMGPWYMIQB-SFYZADRCSA-N -1 0 199.250 0.761 10 0 ACAERM O=C([O-])c1ccc(OCCNO)cc1 236532608 572826349 /nfs/dbraw/zinc/82/63/49/572826349.db2.gz ZOXYWDXPXJEDAY-UHFFFAOYSA-N -1 0 197.190 0.742 10 0 ACAERM C[C@@H](C(=O)[O-])c1c(O)cc(O)cc1O 713762103 572826445 /nfs/dbraw/zinc/82/64/45/572826445.db2.gz PSQALEYYYSFUQM-SCSAIBSYSA-N -1 0 198.174 0.992 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCCN(C=O)C1 87972755 572826459 /nfs/dbraw/zinc/82/64/59/572826459.db2.gz LZQWQELXWLTYBI-IUCAKERBSA-N -1 0 199.250 0.966 10 0 ACAERM Cc1ncc(C2(C(=O)[O-])COC2)s1 75124884 572826501 /nfs/dbraw/zinc/82/65/01/572826501.db2.gz WKJRLLMOINXLNG-UHFFFAOYSA-N -1 0 199.231 0.804 10 0 ACAERM C[C@@H]1[C@@H](CCC(=O)[O-])C(=O)CCN1C 75125027 572826793 /nfs/dbraw/zinc/82/67/93/572826793.db2.gz DSTUVMGPWYMIQB-HTQZYQBOSA-N -1 0 199.250 0.761 10 0 ACAERM O=C([O-])c1cc2c([nH]1)C[S@@](=O)CC2 75124936 572827193 /nfs/dbraw/zinc/82/71/93/572827193.db2.gz GOOKLBLGRKBVDW-CYBMUJFWSA-N -1 0 199.231 0.518 10 0 ACAERM O=C([O-])c1cccc(OCCNO)c1 236532623 572827358 /nfs/dbraw/zinc/82/73/58/572827358.db2.gz NLJLEJJBCBAYBL-UHFFFAOYSA-N -1 0 197.190 0.742 10 0 ACAERM O=C([O-])c1[nH]cc2c1CC[S@](=O)C2 75124926 572827837 /nfs/dbraw/zinc/82/78/37/572827837.db2.gz ZLLAGYMIDVNVCJ-CYBMUJFWSA-N -1 0 199.231 0.518 10 0 ACAERM Nc1cc2c(cc1C(=O)[O-])OC[C@@H]2[NH3+] 713761720 572827382 /nfs/dbraw/zinc/82/73/82/572827382.db2.gz XGPBRAABRGNLKA-ZETCQYMHSA-N -1 0 194.190 0.359 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCCN(C=O)C1 87972752 572827481 /nfs/dbraw/zinc/82/74/81/572827481.db2.gz LZQWQELXWLTYBI-DTWKUNHWSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H]1CCN(C)[C@H](CC(=O)[O-])C(=O)C1 75124963 572827565 /nfs/dbraw/zinc/82/75/65/572827565.db2.gz OYOKRNXPABYBMC-JGVFFNPUSA-N -1 0 199.250 0.761 10 0 ACAERM O=C([O-])c1ccc2n1CC[S@](=O)C2 75124890 572827581 /nfs/dbraw/zinc/82/75/81/572827581.db2.gz NLYNBWYFAPIEMJ-CYBMUJFWSA-N -1 0 199.231 0.449 10 0 ACAERM O=C([O-])Cc1ccccc1CNO 236533379 572828031 /nfs/dbraw/zinc/82/80/31/572828031.db2.gz JJZWBZBTMMTQIB-UHFFFAOYSA-N -1 0 181.191 0.793 10 0 ACAERM O=C([O-])c1cc2c([nH]1)CC[S@@](=O)C2 75124930 572828092 /nfs/dbraw/zinc/82/80/92/572828092.db2.gz XLHFMPLSKZGKMB-ZDUSSCGKSA-N -1 0 199.231 0.518 10 0 ACAERM O=C([O-])c1ccc2n1CC[S@@](=O)C2 75124893 572828117 /nfs/dbraw/zinc/82/81/17/572828117.db2.gz NLYNBWYFAPIEMJ-ZDUSSCGKSA-N -1 0 199.231 0.449 10 0 ACAERM C[C@H]1CCN(C)CC(=O)[C@@H]1CC(=O)[O-] 75124957 572828141 /nfs/dbraw/zinc/82/81/41/572828141.db2.gz CBOUKICWVVNWMR-JGVFFNPUSA-N -1 0 199.250 0.618 10 0 ACAERM C[C@@H]1CCN(C)CC(=O)[C@@H]1CC(=O)[O-] 75124954 572828170 /nfs/dbraw/zinc/82/81/70/572828170.db2.gz CBOUKICWVVNWMR-HTQZYQBOSA-N -1 0 199.250 0.618 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CCCN(C=O)C1 87972754 572828216 /nfs/dbraw/zinc/82/82/16/572828216.db2.gz LZQWQELXWLTYBI-RKDXNWHRSA-N -1 0 199.250 0.966 10 0 ACAERM CN1CCC[C@H](CCC(=O)[O-])C(=O)C1 75124998 572828319 /nfs/dbraw/zinc/82/83/19/572828319.db2.gz LFSLBXSITGTEAD-MRVPVSSYSA-N -1 0 199.250 0.762 10 0 ACAERM CN1CCCCC(=O)[C@H]1CCC(=O)[O-] 75124995 572828442 /nfs/dbraw/zinc/82/84/42/572828442.db2.gz WVEMJRIRKVNOLT-MRVPVSSYSA-N -1 0 199.250 0.905 10 0 ACAERM O=C([O-])c1[nH]cc2c1CC[S@@](=O)C2 75124922 572828455 /nfs/dbraw/zinc/82/84/55/572828455.db2.gz ZLLAGYMIDVNVCJ-ZDUSSCGKSA-N -1 0 199.231 0.518 10 0 ACAERM CC(=O)CC[N-]C(=O)C(F)(F)F 71486388 572828577 /nfs/dbraw/zinc/82/85/77/572828577.db2.gz VKQASGXNERNGAK-UHFFFAOYSA-N -1 0 183.129 0.644 10 0 ACAERM C[C@H](C(=O)[O-])c1c(O)cc(O)cc1O 713762099 572828837 /nfs/dbraw/zinc/82/88/37/572828837.db2.gz PSQALEYYYSFUQM-BYPYZUCNSA-N -1 0 198.174 0.992 10 0 ACAERM CN1CCCCC(=O)[C@@H]1CCC(=O)[O-] 75124992 572828790 /nfs/dbraw/zinc/82/87/90/572828790.db2.gz WVEMJRIRKVNOLT-QMMMGPOBSA-N -1 0 199.250 0.905 10 0 ACAERM O=C([O-])[C@H](O)CCn1cccc1 236553071 572829274 /nfs/dbraw/zinc/82/92/74/572829274.db2.gz BBIOENPALKQSJB-SSDOTTSWSA-N -1 0 169.180 0.324 10 0 ACAERM O=C([O-])c1ccn(CCOCCO)c1 85846035 572830019 /nfs/dbraw/zinc/83/00/19/572830019.db2.gz NOMIBLGYDKVUMK-UHFFFAOYSA-N -1 0 199.206 0.195 10 0 ACAERM CN(C)C(=O)Cn1cccc1C(=O)[O-] 85847056 572830193 /nfs/dbraw/zinc/83/01/93/572830193.db2.gz FRDGOIKPPRZNLI-UHFFFAOYSA-N -1 0 196.206 0.275 10 0 ACAERM CCNC(=O)Cn1cccc1C(=O)[O-] 85846858 572830295 /nfs/dbraw/zinc/83/02/95/572830295.db2.gz PXCDSQMMGSNAPL-UHFFFAOYSA-N -1 0 196.206 0.322 10 0 ACAERM NC(=O)CCn1ccc(C(=O)[O-])c1 85846219 572830832 /nfs/dbraw/zinc/83/08/32/572830832.db2.gz ROZJNWAFUFSQOV-UHFFFAOYSA-N -1 0 182.179 0.062 10 0 ACAERM CNC(=O)CCn1ccc(C(=O)[O-])c1 85846566 572831110 /nfs/dbraw/zinc/83/11/10/572831110.db2.gz HKGZQYFTASWDPO-UHFFFAOYSA-N -1 0 196.206 0.322 10 0 ACAERM CN(C)C(=O)Cn1ccc(C(=O)[O-])c1 85846617 572831337 /nfs/dbraw/zinc/83/13/37/572831337.db2.gz NJGCGUYNWMLTOW-UHFFFAOYSA-N -1 0 196.206 0.275 10 0 ACAERM C[C@@H](Cn1ccc(C(=O)[O-])c1)C(N)=O 85846520 572831447 /nfs/dbraw/zinc/83/14/47/572831447.db2.gz FASRWGRXMJSWLZ-LURJTMIESA-N -1 0 196.206 0.308 10 0 ACAERM O=C([O-])c1ccn(CCCCO)c1 85846289 572831464 /nfs/dbraw/zinc/83/14/64/572831464.db2.gz XGFISOZNLXBHFI-UHFFFAOYSA-N -1 0 183.207 0.959 10 0 ACAERM CN(C(=O)C(=O)[O-])c1ccc(F)cc1 49966978 572831594 /nfs/dbraw/zinc/83/15/94/572831594.db2.gz VBOOUJJLOCQEKI-UHFFFAOYSA-N -1 0 197.165 0.873 10 0 ACAERM CCc1c(C(=O)[O-])c(=O)on1C 71494486 572831681 /nfs/dbraw/zinc/83/16/81/572831681.db2.gz FVJMNFABXGGNPI-UHFFFAOYSA-N -1 0 171.152 0.239 10 0 ACAERM CNC(=O)CCn1cccc1C(=O)[O-] 85847034 572831713 /nfs/dbraw/zinc/83/17/13/572831713.db2.gz YIHZTDFRSVXFSH-UHFFFAOYSA-N -1 0 196.206 0.322 10 0 ACAERM C[C@H](Cn1ccc(C(=O)[O-])c1)C(N)=O 85846526 572831875 /nfs/dbraw/zinc/83/18/75/572831875.db2.gz FASRWGRXMJSWLZ-ZCFIWIBFSA-N -1 0 196.206 0.308 10 0 ACAERM CC(C)c1c(C(=O)[O-])c(=O)on1C 71494487 572831878 /nfs/dbraw/zinc/83/18/78/572831878.db2.gz QJPFLSAHNYPUPN-UHFFFAOYSA-N -1 0 185.179 0.800 10 0 ACAERM O=C([O-])c1ccn(CCCO)c1 85846378 572832018 /nfs/dbraw/zinc/83/20/18/572832018.db2.gz COQDDTRDOZJLEC-UHFFFAOYSA-N -1 0 169.180 0.569 10 0 ACAERM CCn1oc(=O)c(C(=O)[O-])c1C 71494466 572832030 /nfs/dbraw/zinc/83/20/30/572832030.db2.gz DNKDQRPSJRHDNM-UHFFFAOYSA-N -1 0 171.152 0.468 10 0 ACAERM O=C([O-])/C=C/NC[C@@H](O)C(F)(F)F 236553768 572832286 /nfs/dbraw/zinc/83/22/86/572832286.db2.gz UWGYVZKGJGWFRN-ROFOPDMZSA-N -1 0 199.128 0.098 10 0 ACAERM C[C@@](O)(CC(=O)[O-])c1cc[nH]c1 71496396 572832485 /nfs/dbraw/zinc/83/24/85/572832485.db2.gz YNKZEXSXOVSCSP-MRVPVSSYSA-N -1 0 169.180 0.697 10 0 ACAERM C[C@H](Cn1cccc1C(=O)[O-])C(N)=O 85847009 572832497 /nfs/dbraw/zinc/83/24/97/572832497.db2.gz JXSXZOWFUWNGPF-ZCFIWIBFSA-N -1 0 196.206 0.308 10 0 ACAERM C[C@@H](Cn1cccc1C(=O)[O-])C(N)=O 85847004 572832644 /nfs/dbraw/zinc/83/26/44/572832644.db2.gz JXSXZOWFUWNGPF-LURJTMIESA-N -1 0 196.206 0.308 10 0 ACAERM COCCn1ccc(C(=O)[O-])c1 85846089 572832906 /nfs/dbraw/zinc/83/29/06/572832906.db2.gz BMBPTIZMMHGSHC-UHFFFAOYSA-N -1 0 169.180 0.833 10 0 ACAERM O=C([O-])c1cccn1CCOCCO 85846772 572832953 /nfs/dbraw/zinc/83/29/53/572832953.db2.gz NCPSRPILXFXAPW-UHFFFAOYSA-N -1 0 199.206 0.195 10 0 ACAERM COCC(C)(C)CN/C=C/C(=O)[O-] 308142336 572833552 /nfs/dbraw/zinc/83/35/52/572833552.db2.gz MBWHARRGAHSLCF-SNAWJCMRSA-N -1 0 187.239 0.847 10 0 ACAERM O=C([O-])C1=C[C@H]2C=CC=C[C@H]2OC1=O 3182289 572833594 /nfs/dbraw/zinc/83/35/94/572833594.db2.gz YENRQDJAUOMXQQ-HTRCEHHLSA-N -1 0 192.170 0.665 10 0 ACAERM O=C([O-])c1cccn1-c1ccncn1 75386258 572833657 /nfs/dbraw/zinc/83/36/57/572833657.db2.gz OYNGTXSAJBSFAK-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM O=C([O-])C1=C[C@H]2C=CC=C[C@@H]2OC1=O 3182287 572833725 /nfs/dbraw/zinc/83/37/25/572833725.db2.gz YENRQDJAUOMXQQ-SVRRBLITSA-N -1 0 192.170 0.665 10 0 ACAERM O=C([O-])c1cccn1-c1cc[nH]n1 75386275 572833819 /nfs/dbraw/zinc/83/38/19/572833819.db2.gz XIXLNYLTHJTTOD-UHFFFAOYSA-N -1 0 177.163 0.899 10 0 ACAERM C[C@](O)(CC(=O)[O-])c1cc[nH]c1 71496397 572833921 /nfs/dbraw/zinc/83/39/21/572833921.db2.gz YNKZEXSXOVSCSP-QMMMGPOBSA-N -1 0 169.180 0.697 10 0 ACAERM CCc1nnc(/C=C/C(=O)[O-])o1 71496240 572834368 /nfs/dbraw/zinc/83/43/68/572834368.db2.gz BPZUWPZBDWDVSC-ONEGZZNKSA-N -1 0 168.152 0.730 10 0 ACAERM O=C([O-])c1cccn1-c1ncc[nH]1 75386260 572834938 /nfs/dbraw/zinc/83/49/38/572834938.db2.gz GRBSWDYQDGLHCX-UHFFFAOYSA-N -1 0 177.163 0.899 10 0 ACAERM CCc1noc(C(=O)[O-])c1N 75386423 572835046 /nfs/dbraw/zinc/83/50/46/572835046.db2.gz ZKADNOIDBPULTP-UHFFFAOYSA-N -1 0 156.141 0.517 10 0 ACAERM COc1ccc(/C=C\C(=O)[O-])nn1 199107970 572835096 /nfs/dbraw/zinc/83/50/96/572835096.db2.gz ZIEFUHOGXFRWPU-HYXAFXHYSA-N -1 0 180.163 0.583 10 0 ACAERM O=C([O-])C1=C[C@@H]2C=CC=C[C@@H]2OC1=O 3182281 572835180 /nfs/dbraw/zinc/83/51/80/572835180.db2.gz YENRQDJAUOMXQQ-XPUUQOCRSA-N -1 0 192.170 0.665 10 0 ACAERM Nc1c(C(F)(F)F)noc1C(=O)[O-] 75386422 572835414 /nfs/dbraw/zinc/83/54/14/572835414.db2.gz OYEFUXYITDJRNT-UHFFFAOYSA-N -1 0 196.084 0.974 10 0 ACAERM O=C([O-])c1cccn1-c1cn[nH]c1 75386293 572835463 /nfs/dbraw/zinc/83/54/63/572835463.db2.gz RITGVQJIZRDMDB-UHFFFAOYSA-N -1 0 177.163 0.899 10 0 ACAERM Cn1nccc1-n1cccc1C(=O)[O-] 75386290 572835591 /nfs/dbraw/zinc/83/55/91/572835591.db2.gz OAAHABFWFVXQJC-UHFFFAOYSA-N -1 0 191.190 0.909 10 0 ACAERM Nc1c(C2CC2)noc1C(=O)[O-] 75386428 572835880 /nfs/dbraw/zinc/83/58/80/572835880.db2.gz LXDKXJQRTZPTLS-UHFFFAOYSA-N -1 0 168.152 0.832 10 0 ACAERM Nc1c(-c2cc[nH]c2)noc1C(=O)[O-] 75386513 572836379 /nfs/dbraw/zinc/83/63/79/572836379.db2.gz DYCIJCBGVPIBIS-UHFFFAOYSA-N -1 0 193.162 0.950 10 0 ACAERM O=C([O-])C1=C[C@@H]2C=CC=C[C@H]2OC1=O 3182284 572836657 /nfs/dbraw/zinc/83/66/57/572836657.db2.gz YENRQDJAUOMXQQ-POYBYMJQSA-N -1 0 192.170 0.665 10 0 ACAERM Cc1ccc(OCC(=O)[O-])c(C=O)n1 85973456 572837033 /nfs/dbraw/zinc/83/70/33/572837033.db2.gz UDFFMYFNFNHRPC-UHFFFAOYSA-N -1 0 195.174 0.666 10 0 ACAERM O=C([O-])c1nccn1-c1ncco1 75394798 572837082 /nfs/dbraw/zinc/83/70/82/572837082.db2.gz PBBDSTCIWHQLAT-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM CCc1nc[nH]c1[C@H](C(=O)[O-])N(C)C 75394692 572837245 /nfs/dbraw/zinc/83/72/45/572837245.db2.gz ZAXHEEKDSUXFTG-MRVPVSSYSA-N -1 0 197.238 0.659 10 0 ACAERM Cc1ncc2onc(C(=O)[O-])c2n1 75397301 572837547 /nfs/dbraw/zinc/83/75/47/572837547.db2.gz HBUYUKPILYJDEM-UHFFFAOYSA-N -1 0 179.135 0.624 10 0 ACAERM Cc1cc(=O)c2[nH]nc(C(=O)[O-])c2[nH]1 75397429 572837577 /nfs/dbraw/zinc/83/75/77/572837577.db2.gz GADVOUWUNNNQME-UHFFFAOYSA-N -1 0 193.162 0.670 10 0 ACAERM Cc1cnc(-n2ccnc2C(=O)[O-])o1 75394801 572837707 /nfs/dbraw/zinc/83/77/07/572837707.db2.gz OFJBRMNLOKZZOZ-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM Cn1[nH]c(=O)c(C2CC2)c1C(=O)[O-] 75394996 572837862 /nfs/dbraw/zinc/83/78/62/572837862.db2.gz XZVYATUIJAFTFC-UHFFFAOYSA-N -1 0 182.179 0.701 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)[C@@H](C)[C@H]2S1 56870967 572837898 /nfs/dbraw/zinc/83/78/98/572837898.db2.gz MEQOGUDGTVJOFC-WVBDSBKLSA-N -1 0 199.231 0.854 10 0 ACAERM Cc1onc(C(=O)[O-])c1N(C)C 75397609 572837967 /nfs/dbraw/zinc/83/79/67/572837967.db2.gz LSVUMFFHWDSHPE-UHFFFAOYSA-N -1 0 170.168 0.747 10 0 ACAERM O=C([O-])c1nccn1-c1cc[nH]n1 75394804 572838014 /nfs/dbraw/zinc/83/80/14/572838014.db2.gz BEHGZCYZIPPHHH-UHFFFAOYSA-N -1 0 178.151 0.294 10 0 ACAERM Nc1cccc2c1C[C@@H](C(=O)[O-])O2 75396973 572838065 /nfs/dbraw/zinc/83/80/65/572838065.db2.gz GJYATOLUANUVAM-QMMMGPOBSA-N -1 0 179.175 0.657 10 0 ACAERM CSCCCC(=O)C(=O)[O-] 56874373 572838114 /nfs/dbraw/zinc/83/81/14/572838114.db2.gz MPJMAJLPWRBNBU-UHFFFAOYSA-N -1 0 162.210 0.783 10 0 in-vitro ACAERM Cc1ccc(N)c2c1O[C@H](C(=O)[O-])C2 75396965 572838356 /nfs/dbraw/zinc/83/83/56/572838356.db2.gz HBUQEUQYPACJAO-QMMMGPOBSA-N -1 0 193.202 0.965 10 0 ACAERM NC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] 299896138 572838463 /nfs/dbraw/zinc/83/84/63/572838463.db2.gz LVPPVUWNOSKUPB-ACZMJKKPSA-N -1 0 198.222 0.250 10 0 ACAERM NC(=O)N1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] 299896139 572838633 /nfs/dbraw/zinc/83/86/33/572838633.db2.gz LVPPVUWNOSKUPB-XVMARJQXSA-N -1 0 198.222 0.250 10 0 ACAERM Nc1ccc2c(c1F)C[C@H](C(=O)[O-])O2 75396981 572838666 /nfs/dbraw/zinc/83/86/66/572838666.db2.gz TWAIMGJNGRWTJO-SSDOTTSWSA-N -1 0 197.165 0.796 10 0 ACAERM Nc1cc2c(cc1F)O[C@H](C(=O)[O-])C2 75396983 572838695 /nfs/dbraw/zinc/83/86/95/572838695.db2.gz IBKHKWZEKCTYTE-QMMMGPOBSA-N -1 0 197.165 0.796 10 0 ACAERM Cc1ccc(N)c2c1O[C@@H](C(=O)[O-])C2 75396966 572838765 /nfs/dbraw/zinc/83/87/65/572838765.db2.gz HBUQEUQYPACJAO-MRVPVSSYSA-N -1 0 193.202 0.965 10 0 ACAERM Cc1ccc(OCCO)c(C(=O)[O-])n1 85973640 572838843 /nfs/dbraw/zinc/83/88/43/572838843.db2.gz HVACGKUVDJFVHS-UHFFFAOYSA-N -1 0 197.190 0.459 10 0 ACAERM Cc1cc(-n2ccnc2C(=O)[O-])no1 75394803 572838964 /nfs/dbraw/zinc/83/89/64/572838964.db2.gz IGDZYZWMPZRDST-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)[C@@H](C)[C@@H]2S1 56870969 572839145 /nfs/dbraw/zinc/83/91/45/572839145.db2.gz MEQOGUDGTVJOFC-NFNCENRGSA-N -1 0 199.231 0.854 10 0 ACAERM NC(=O)c1ccc([O-])c(N=O)c1 56871384 572839191 /nfs/dbraw/zinc/83/91/91/572839191.db2.gz GUWUNALKOAAXJC-UHFFFAOYSA-N -1 0 166.136 0.889 10 0 in-vitro ACAERM CC1=C(C(=O)[O-])N2C(=O)[C@H](C)[C@@H]2S1 56870968 572839355 /nfs/dbraw/zinc/83/93/55/572839355.db2.gz MEQOGUDGTVJOFC-NOWQDGDBSA-N -1 0 199.231 0.854 10 0 ACAERM Nc1ccc(F)c2c1C[C@@H](C(=O)[O-])O2 75396970 572839382 /nfs/dbraw/zinc/83/93/82/572839382.db2.gz QFECRRIHHMEPFF-ZETCQYMHSA-N -1 0 197.165 0.796 10 0 ACAERM Cc1[nH]c(-c2ncc[nH]2)nc1C(=O)[O-] 75406374 572840630 /nfs/dbraw/zinc/84/06/30/572840630.db2.gz BJJJEJCSIGLTPW-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cc1[nH]c(-c2c[nH]cn2)nc1C(=O)[O-] 75406375 572840719 /nfs/dbraw/zinc/84/07/19/572840719.db2.gz SOAQTAIAFVVRHU-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cc1nnc(-c2cc(C(=O)[O-])on2)o1 75405747 572840819 /nfs/dbraw/zinc/84/08/19/572840819.db2.gz LYUIGVOOGUEZJG-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Nc1ncc(/C=C\C(=O)[O-])cc1CO 118502334 572840959 /nfs/dbraw/zinc/84/09/59/572840959.db2.gz FKYOJCCQBUMPAM-UPHRSURJSA-N -1 0 194.190 0.254 10 0 ACAERM Cc1noc(-c2cc(C(=O)[O-])on2)n1 75405745 572840985 /nfs/dbraw/zinc/84/09/85/572840985.db2.gz XRDRZAZYNQLOEA-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Cc1nonc1-c1cc(C(=O)[O-])on1 75405748 572841818 /nfs/dbraw/zinc/84/18/18/572841818.db2.gz PNYNYBYEAXCLJJ-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Cc1nc(C(=O)[O-])c(-c2cn[nH]c2)[nH]1 75406974 572842087 /nfs/dbraw/zinc/84/20/87/572842087.db2.gz WIMUOZFLMSBYLP-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])c1cc(-c2ncsn2)no1 75405749 572842469 /nfs/dbraw/zinc/84/24/69/572842469.db2.gz SSVVAIOPXQHOOB-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM Nc1nonc1CCCC(=O)[O-] 75412988 572842412 /nfs/dbraw/zinc/84/24/12/572842412.db2.gz JYAGYLGIFZBFNY-UHFFFAOYSA-N -1 0 171.156 0.059 10 0 ACAERM Cn1cc(CC2CC2)nc1CC(=O)[O-] 75408492 572842970 /nfs/dbraw/zinc/84/29/70/572842970.db2.gz FFAUCIXWPGNBMY-UHFFFAOYSA-N -1 0 194.234 1.000 10 0 ACAERM Cc1nc(-c2cc(C(=O)[O-])on2)no1 75405746 572843181 /nfs/dbraw/zinc/84/31/81/572843181.db2.gz KNLZBDUBZQFHPU-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Cc1nc(C(=O)[O-])c(-c2cc[nH]n2)[nH]1 75407013 572843216 /nfs/dbraw/zinc/84/32/16/572843216.db2.gz ZPUZDKHXGRYNMM-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cn1cnnc1-c1cc(C(=O)[O-])on1 75405756 572843475 /nfs/dbraw/zinc/84/34/75/572843475.db2.gz KYSHAEFIWWXESP-UHFFFAOYSA-N -1 0 194.150 0.168 10 0 ACAERM COCc1[nH]c(C)nc1C(=O)[O-] 75406748 572844018 /nfs/dbraw/zinc/84/40/18/572844018.db2.gz GEKFKADDAMNZCM-UHFFFAOYSA-N -1 0 170.168 0.563 10 0 ACAERM COCc1cn(C)c(CC(=O)[O-])n1 75408315 572844174 /nfs/dbraw/zinc/84/41/74/572844174.db2.gz JJQHNEFULGTYBR-UHFFFAOYSA-N -1 0 184.195 0.194 10 0 ACAERM CCN(CC)C(=O)NOCC(=O)[O-] 85958041 572845144 /nfs/dbraw/zinc/84/51/44/572845144.db2.gz RNSZJDNHOKPGSR-UHFFFAOYSA-N -1 0 190.199 0.054 10 0 ACAERM O=C([O-])COCc1cc[nH]c1 77260858 572846172 /nfs/dbraw/zinc/84/61/72/572846172.db2.gz DKXWCEZRTYDVAW-UHFFFAOYSA-N -1 0 155.153 0.616 10 0 ACAERM Cc1[nH]c(-c2cc[nH]n2)nc1C(=O)[O-] 77588797 572846760 /nfs/dbraw/zinc/84/67/60/572846760.db2.gz DBCRGZRULQLCNH-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])COCc1ccc[nH]1 77260857 572846960 /nfs/dbraw/zinc/84/69/60/572846960.db2.gz HBSOUJOUSZHFEF-UHFFFAOYSA-N -1 0 155.153 0.616 10 0 ACAERM CCC[C@@H](CC(=O)[O-])C(N)=O 77261206 572847069 /nfs/dbraw/zinc/84/70/69/572847069.db2.gz BKTPWTYLOVIDQF-YFKPBYRVSA-N -1 0 159.185 0.363 10 0 ACAERM Cc1[nH]c(-c2cn[nH]c2)nc1C(=O)[O-] 77588799 572847456 /nfs/dbraw/zinc/84/74/56/572847456.db2.gz DELLKFXLGXIJRX-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM CCC[C@H](CC(=O)[O-])C(N)=O 77261207 572847549 /nfs/dbraw/zinc/84/75/49/572847549.db2.gz BKTPWTYLOVIDQF-RXMQYKEDSA-N -1 0 159.185 0.363 10 0 ACAERM C[C@H](C1CCC1)N(C)C(=O)C(=O)[O-] 308153721 572849600 /nfs/dbraw/zinc/84/96/00/572849600.db2.gz PYKYEWOZPCQSIR-ZCFIWIBFSA-N -1 0 185.223 0.718 10 0 ACAERM Cc1[nH]c(C=O)cc1S(C)(=O)=O 75485309 572848756 /nfs/dbraw/zinc/84/87/56/572848756.db2.gz QADZOQVLNDCGTF-UHFFFAOYSA-N -1 0 187.220 0.539 10 0 ACAERM C=CC1=C(C)C(=O)N/C1=C\C(=O)[O-] 308153542 572849095 /nfs/dbraw/zinc/84/90/95/572849095.db2.gz MDYBZOPTNHGBDL-DAXSKMNVSA-N -1 0 179.175 0.587 10 0 ACAERM Cc1nc(N)c(C(=O)[O-])s1 77588495 572849568 /nfs/dbraw/zinc/84/95/68/572849568.db2.gz XYQRYHZYHJENBW-UHFFFAOYSA-N -1 0 158.182 0.732 10 0 ACAERM C=CC(=O)NC[C@H](CC)CC(=O)[O-] 87980683 572851509 /nfs/dbraw/zinc/85/15/09/572851509.db2.gz WODSCHNGPLJNGB-SSDOTTSWSA-N -1 0 185.223 0.790 10 0 ACAERM CC(=O)c1[nH]ccc1S(C)(=O)=O 75483334 572850587 /nfs/dbraw/zinc/85/05/87/572850587.db2.gz HYVRJLZNOFLTNM-UHFFFAOYSA-N -1 0 187.220 0.621 10 0 ACAERM C[C@@H](CC(=O)[O-])CN1CCOC1=O 87981682 572851327 /nfs/dbraw/zinc/85/13/27/572851327.db2.gz XZSVJQGLVIGSFI-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM CCOC(=O)NC[C@@H](C)CC(=O)[O-] 87980792 572851552 /nfs/dbraw/zinc/85/15/52/572851552.db2.gz MVETXCPBQHQPBY-LURJTMIESA-N -1 0 189.211 0.843 10 0 ACAERM CC[C@H](CNC(N)=O)CC(=O)[O-] 87980812 572851673 /nfs/dbraw/zinc/85/16/73/572851673.db2.gz DCZZWVHGYAGNEG-YFKPBYRVSA-N -1 0 174.200 0.156 10 0 ACAERM C[C@@H](CC(=O)[O-])CN1C(=O)CCC1=O 87980920 572851632 /nfs/dbraw/zinc/85/16/32/572851632.db2.gz FISLVRFIVPMRDQ-LURJTMIESA-N -1 0 199.206 0.246 10 0 ACAERM C[C@H](CNc1ccncn1)CC(=O)[O-] 87980996 572851637 /nfs/dbraw/zinc/85/16/37/572851637.db2.gz KJTKRLYOLVAXQL-ZETCQYMHSA-N -1 0 195.222 0.999 10 0 ACAERM CC[C@@H](CNC(N)=O)CC(=O)[O-] 87980813 572851866 /nfs/dbraw/zinc/85/18/66/572851866.db2.gz DCZZWVHGYAGNEG-RXMQYKEDSA-N -1 0 174.200 0.156 10 0 ACAERM CC[C@@H](CNC(=O)OC)CC(=O)[O-] 87980811 572851870 /nfs/dbraw/zinc/85/18/70/572851870.db2.gz NERMXYWENBALFD-ZCFIWIBFSA-N -1 0 189.211 0.843 10 0 ACAERM CCN[C@H](C(=O)[O-])c1csnn1 307963703 572852105 /nfs/dbraw/zinc/85/21/05/572852105.db2.gz OZPYKIUOFDPEHZ-YFKPBYRVSA-N -1 0 187.224 0.273 10 0 ACAERM CC[C@H](CNC(=O)OC)CC(=O)[O-] 87980810 572852116 /nfs/dbraw/zinc/85/21/16/572852116.db2.gz NERMXYWENBALFD-LURJTMIESA-N -1 0 189.211 0.843 10 0 ACAERM CCc1cn(CCC(=O)[O-])cn1 77262750 572852253 /nfs/dbraw/zinc/85/22/53/572852253.db2.gz DQEJREUENAJUEJ-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM CCN[C@@H](C(=O)[O-])c1csnn1 307963702 572852259 /nfs/dbraw/zinc/85/22/59/572852259.db2.gz OZPYKIUOFDPEHZ-RXMQYKEDSA-N -1 0 187.224 0.273 10 0 ACAERM Cc1cc(-n2cncc2C(=O)[O-])no1 75519444 572852412 /nfs/dbraw/zinc/85/24/12/572852412.db2.gz CBDDDJDUMCTUIU-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM Cc1ncc(C(=O)[O-])n1-c1ccon1 75519288 572852435 /nfs/dbraw/zinc/85/24/35/572852435.db2.gz TWFNLQBEOUSEFA-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM Cc1cc(=O)n(-c2cnc(N)s2)[n-]1 257584193 572852494 /nfs/dbraw/zinc/85/24/94/572852494.db2.gz CUCWWQOTICRLMK-UHFFFAOYSA-N -1 0 196.235 0.925 10 0 ACAERM Cc1ncc(C(=O)[O-])n1-c1ncco1 75518979 572852524 /nfs/dbraw/zinc/85/25/24/572852524.db2.gz MUGDDGJXMQCTHM-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM CCCc1cn(CC(=O)[O-])cn1 77262753 572852537 /nfs/dbraw/zinc/85/25/37/572852537.db2.gz IVKYRNRQIHRQMF-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM C=CC(=O)NC[C@@H](CC)CC(=O)[O-] 87980682 572852545 /nfs/dbraw/zinc/85/25/45/572852545.db2.gz WODSCHNGPLJNGB-ZETCQYMHSA-N -1 0 185.223 0.790 10 0 ACAERM C=CC(=O)NC[C@H](C)CC(=O)[O-] 87980427 572852555 /nfs/dbraw/zinc/85/25/55/572852555.db2.gz ALXIYAPILXUDFR-ZCFIWIBFSA-N -1 0 171.196 0.399 10 0 ACAERM C[C@H](CC(=O)[O-])CN1C(=O)CCC1=O 87980921 572852561 /nfs/dbraw/zinc/85/25/61/572852561.db2.gz FISLVRFIVPMRDQ-ZCFIWIBFSA-N -1 0 199.206 0.246 10 0 ACAERM CC[C@H](CNC=O)CC(=O)[O-] 87980740 572852584 /nfs/dbraw/zinc/85/25/84/572852584.db2.gz OSECOMVPIXZTDH-LURJTMIESA-N -1 0 159.185 0.233 10 0 ACAERM CCOC(=O)NC[C@H](C)CC(=O)[O-] 87980793 572853159 /nfs/dbraw/zinc/85/31/59/572853159.db2.gz MVETXCPBQHQPBY-ZCFIWIBFSA-N -1 0 189.211 0.843 10 0 ACAERM CC[C@@H](CNC=O)CC(=O)[O-] 87980741 572852846 /nfs/dbraw/zinc/85/28/46/572852846.db2.gz OSECOMVPIXZTDH-ZCFIWIBFSA-N -1 0 159.185 0.233 10 0 ACAERM C[C@@H](CC(=O)[O-])CN1CCCC1=O 87981566 572852895 /nfs/dbraw/zinc/85/28/95/572852895.db2.gz IISYQFQOVHRJBE-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@H](CC(=O)[O-])CN1CCNC1=O 87981677 572852924 /nfs/dbraw/zinc/85/29/24/572852924.db2.gz XRQVSDIVNRAQKV-ZCFIWIBFSA-N -1 0 186.211 0.122 10 0 ACAERM O=C([O-])[C@H](O)COCCC1CC1 307960896 572852962 /nfs/dbraw/zinc/85/29/62/572852962.db2.gz KYMCSZFHDFKVRZ-SSDOTTSWSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])[C@@H](O)COCCC1CC1 307960897 572852979 /nfs/dbraw/zinc/85/29/79/572852979.db2.gz KYMCSZFHDFKVRZ-ZETCQYMHSA-N -1 0 174.196 0.249 10 0 ACAERM COC(=O)NC[C@H](C)CC(=O)[O-] 87980775 572853018 /nfs/dbraw/zinc/85/30/18/572853018.db2.gz NUVZBQLHMQCULG-RXMQYKEDSA-N -1 0 175.184 0.453 10 0 ACAERM C/C=C/C(=O)NC[C@H](C)CC(=O)[O-] 87980401 572853035 /nfs/dbraw/zinc/85/30/35/572853035.db2.gz FUNIXJSBPVFNNG-KGGZQZJCSA-N -1 0 185.223 0.790 10 0 ACAERM C[C@@H](CC(=O)[O-])CN1CCNC1=O 87981676 572853215 /nfs/dbraw/zinc/85/32/15/572853215.db2.gz XRQVSDIVNRAQKV-LURJTMIESA-N -1 0 186.211 0.122 10 0 ACAERM CCNC(=O)NC[C@@H](C)CC(=O)[O-] 87980770 572853464 /nfs/dbraw/zinc/85/34/64/572853464.db2.gz ANOAIFFUETZZGW-LURJTMIESA-N -1 0 188.227 0.416 10 0 ACAERM O=C([O-])[C@H](O)CSc1ccncc1 308146372 572853478 /nfs/dbraw/zinc/85/34/78/572853478.db2.gz ZCJKVZTVSCPZNG-SSDOTTSWSA-N -1 0 199.231 0.619 10 0 ACAERM C[C@H](CC(=O)[O-])CN1C(=O)C=CC1=O 87980941 572853480 /nfs/dbraw/zinc/85/34/80/572853480.db2.gz SCWWNKOEXOMOBS-ZCFIWIBFSA-N -1 0 197.190 0.022 10 0 ACAERM COC(=O)NC[C@@H](C)CC(=O)[O-] 87980774 572853512 /nfs/dbraw/zinc/85/35/12/572853512.db2.gz NUVZBQLHMQCULG-YFKPBYRVSA-N -1 0 175.184 0.453 10 0 ACAERM C/C=C/C(=O)NC[C@@H](C)CC(=O)[O-] 87980400 572853558 /nfs/dbraw/zinc/85/35/58/572853558.db2.gz FUNIXJSBPVFNNG-SDLBARTOSA-N -1 0 185.223 0.790 10 0 ACAERM CCNC(=O)NC[C@H](C)CC(=O)[O-] 87980771 572853619 /nfs/dbraw/zinc/85/36/19/572853619.db2.gz ANOAIFFUETZZGW-ZCFIWIBFSA-N -1 0 188.227 0.416 10 0 ACAERM C=CC(=O)NC[C@@H](C)CC(=O)[O-] 87980426 572853645 /nfs/dbraw/zinc/85/36/45/572853645.db2.gz ALXIYAPILXUDFR-LURJTMIESA-N -1 0 171.196 0.399 10 0 ACAERM C[C@H](CC(=O)[O-])CN1CCOC1=O 87981683 572853664 /nfs/dbraw/zinc/85/36/64/572853664.db2.gz XZSVJQGLVIGSFI-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM C[C@H](CC(=O)[O-])CN1CCCC1=O 87981567 572853754 /nfs/dbraw/zinc/85/37/54/572853754.db2.gz IISYQFQOVHRJBE-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@@H](CC(=O)[O-])CN1C(=O)C=CC1=O 87980940 572853827 /nfs/dbraw/zinc/85/38/27/572853827.db2.gz SCWWNKOEXOMOBS-LURJTMIESA-N -1 0 197.190 0.022 10 0 ACAERM C/C=C\[C@H](O)[P@@](=O)([O-])O 210126274 572853864 /nfs/dbraw/zinc/85/38/64/572853864.db2.gz LQLSHHMEXOCKNV-BLDZNJJUSA-N -1 0 152.086 0.059 10 0 ACAERM CC(C)(C)C(=O)NCCC(=O)[N-]C#N 86077469 572853990 /nfs/dbraw/zinc/85/39/90/572853990.db2.gz CQGQKBUZGJQXLZ-UHFFFAOYSA-N -1 0 197.238 0.136 10 0 ACAERM C[C@@H](CNc1ccncn1)CC(=O)[O-] 87980997 572854040 /nfs/dbraw/zinc/85/40/40/572854040.db2.gz KJTKRLYOLVAXQL-SSDOTTSWSA-N -1 0 195.222 0.999 10 0 ACAERM C/C=C\CNC(=O)[C@@H]1C[C@]1(C)C(=O)[O-] 713580429 572854199 /nfs/dbraw/zinc/85/41/99/572854199.db2.gz JSBOHMWSULKPSN-XOPOFOJDSA-N -1 0 197.234 0.790 10 0 ACAERM O=C([O-])[C@@H](O)CSc1ccncc1 308146374 572854621 /nfs/dbraw/zinc/85/46/21/572854621.db2.gz ZCJKVZTVSCPZNG-ZETCQYMHSA-N -1 0 199.231 0.619 10 0 ACAERM Cc1oc(C(=O)[O-])c2nc[nH]c(=O)c12 75466546 572854849 /nfs/dbraw/zinc/85/48/49/572854849.db2.gz NZJVXOMIAZINFU-UHFFFAOYSA-N -1 0 194.146 0.523 10 0 ACAERM CC[C@H](CNC(=O)NC)CC(=O)[O-] 87982279 572856273 /nfs/dbraw/zinc/85/62/73/572856273.db2.gz GYUZUAQCZVDAPL-LURJTMIESA-N -1 0 188.227 0.416 10 0 ACAERM CNC(=O)NC[C@H](C)CC(=O)[O-] 87982278 572855405 /nfs/dbraw/zinc/85/54/05/572855405.db2.gz NQDHZYZQSXMBKV-RXMQYKEDSA-N -1 0 174.200 0.026 10 0 ACAERM Cc1oc(C(=O)[O-])c2ncnc(N)c12 75466621 572855475 /nfs/dbraw/zinc/85/54/75/572855475.db2.gz MBSIOVOQEBKCCF-UHFFFAOYSA-N -1 0 193.162 0.812 10 0 ACAERM CNC(=O)NC[C@@H](C)CC(=O)[O-] 87982277 572855623 /nfs/dbraw/zinc/85/56/23/572855623.db2.gz NQDHZYZQSXMBKV-YFKPBYRVSA-N -1 0 174.200 0.026 10 0 ACAERM COC1CN(CCCCC(=O)[O-])C1 308147310 572855673 /nfs/dbraw/zinc/85/56/73/572855673.db2.gz OXPUQZDZRNZRAJ-UHFFFAOYSA-N -1 0 187.239 0.572 10 0 ACAERM CC[C@@H](CNC(=O)NC)CC(=O)[O-] 87982280 572856011 /nfs/dbraw/zinc/85/60/11/572856011.db2.gz GYUZUAQCZVDAPL-ZCFIWIBFSA-N -1 0 188.227 0.416 10 0 ACAERM C/C=C/CNC(=O)[C@@H]1C[C@]1(C)C(=O)[O-] 713580427 572856291 /nfs/dbraw/zinc/85/62/91/572856291.db2.gz JSBOHMWSULKPSN-BRUQVKLWSA-N -1 0 197.234 0.790 10 0 ACAERM COC(C)(C)C(=O)CCC(=O)[O-] 86074953 572856759 /nfs/dbraw/zinc/85/67/59/572856759.db2.gz UXFKCXBUEAQGFD-UHFFFAOYSA-N -1 0 174.196 0.845 10 0 ACAERM CC(=O)NCCCCCC(=O)[N-]C#N 86076894 572856812 /nfs/dbraw/zinc/85/68/12/572856812.db2.gz OXFOWSRQZKXVHE-UHFFFAOYSA-N -1 0 197.238 0.280 10 0 ACAERM Cc1cc(=O)n(-c2nc(C)c(N)o2)[n-]1 257584288 572857529 /nfs/dbraw/zinc/85/75/29/572857529.db2.gz FGWZVLSZVJKIQT-UHFFFAOYSA-N -1 0 194.194 0.765 10 0 ACAERM Cn1cccc1COCC(=O)[O-] 77263228 572858127 /nfs/dbraw/zinc/85/81/27/572858127.db2.gz YEUDHJWQLKAFCO-UHFFFAOYSA-N -1 0 169.180 0.626 10 0 ACAERM O=C([O-])COCCc1ccc[nH]1 77263231 572858211 /nfs/dbraw/zinc/85/82/11/572858211.db2.gz MODSJHWIWKGIHW-UHFFFAOYSA-N -1 0 169.180 0.658 10 0 ACAERM CCCOCCC(=O)[N-]C#N 86085198 572858479 /nfs/dbraw/zinc/85/84/79/572858479.db2.gz HJRGKWBLALVMJY-UHFFFAOYSA-N -1 0 156.185 0.400 10 0 ACAERM Oc1n[n-]c(S)cc1=S 75544583 572858547 /nfs/dbraw/zinc/85/85/47/572858547.db2.gz NKMWQVGUIPDLMH-UHFFFAOYSA-N -1 0 160.223 0.760 10 0 ACAERM NC(=O)N[C@H](CC(=O)[O-])c1ccco1 238596116 572858555 /nfs/dbraw/zinc/85/85/55/572858555.db2.gz PMFZFBWIGQJLGO-RXMQYKEDSA-N -1 0 198.178 0.464 10 0 ACAERM Cc1cc(=O)n(Cc2nc(N)c[nH]2)[n-]1 257585094 572858792 /nfs/dbraw/zinc/85/87/92/572858792.db2.gz JENUOBFKHUTGEV-UHFFFAOYSA-N -1 0 193.210 0.251 10 0 ACAERM Cn1cnc(/C=C(\F)C(=O)[O-])c1 307963195 572858867 /nfs/dbraw/zinc/85/88/67/572858867.db2.gz ODPVSHRMABPPLX-KXFIGUGUSA-N -1 0 170.143 0.815 10 0 ACAERM COc1n[n-]cc(Cl)c1=O 75544787 572858982 /nfs/dbraw/zinc/85/89/82/572858982.db2.gz HDTHOZVRJRYNOK-UHFFFAOYSA-N -1 0 160.560 0.844 10 0 ACAERM O=C([O-])c1ccc2onnc2c1 71609458 572860111 /nfs/dbraw/zinc/86/01/11/572860111.db2.gz DLHFNXFOVBLSHI-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM N#C[N-]C(=O)CCOCC(F)(F)F 86085131 572860255 /nfs/dbraw/zinc/86/02/55/572860255.db2.gz RASOJYWCTNJGHZ-UHFFFAOYSA-N -1 0 196.128 0.553 10 0 ACAERM CC[C@H](CC(=O)[O-])Cn1cnnn1 87982772 572860569 /nfs/dbraw/zinc/86/05/69/572860569.db2.gz MBXUQWCZBPLGCH-ZCFIWIBFSA-N -1 0 184.199 0.174 10 0 ACAERM CC[C@H](CC(=O)[O-])Cn1nnnc1C 87982778 572860692 /nfs/dbraw/zinc/86/06/92/572860692.db2.gz HTIYGKBKCQYVLX-SSDOTTSWSA-N -1 0 198.226 0.482 10 0 ACAERM O=C([O-])CCOc1ccccn1 75554999 572860751 /nfs/dbraw/zinc/86/07/51/572860751.db2.gz JLHJIHBEOBSZKA-UHFFFAOYSA-N -1 0 167.164 0.935 10 0 ACAERM CC[C@@H](CC(=O)[O-])Cn1nnnc1C 87982777 572860915 /nfs/dbraw/zinc/86/09/15/572860915.db2.gz HTIYGKBKCQYVLX-ZETCQYMHSA-N -1 0 198.226 0.482 10 0 ACAERM C[C@H](CC(=O)[O-])Cn1cnnc1 87982730 572861144 /nfs/dbraw/zinc/86/11/44/572861144.db2.gz OJNDMDMSGPEXLH-ZCFIWIBFSA-N -1 0 169.184 0.389 10 0 ACAERM Cc1cc(=O)n(-c2cnc(C[NH3+])[nH]2)[n-]1 257585123 572861189 /nfs/dbraw/zinc/86/11/89/572861189.db2.gz KESIFKNIGSEJGQ-UHFFFAOYSA-N -1 0 193.210 0.068 10 0 ACAERM CCCC(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1 86087218 572861288 /nfs/dbraw/zinc/86/12/88/572861288.db2.gz VIVWKJYFSTZGBW-YUMQZZPRSA-N -1 0 197.234 0.932 10 0 ACAERM CCOC(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 86087807 572861321 /nfs/dbraw/zinc/86/13/21/572861321.db2.gz RCHZBSWUPYQXSC-NKWVEPMBSA-N -1 0 199.206 0.762 10 0 ACAERM CCc1nnnn1C[C@H](C)CC(=O)[O-] 87982740 572861460 /nfs/dbraw/zinc/86/14/60/572861460.db2.gz SDGFIZZHEJIGFT-ZCFIWIBFSA-N -1 0 198.226 0.346 10 0 ACAERM COC1CC(C(=O)CCC(=O)[O-])C1 714566258 572861502 /nfs/dbraw/zinc/86/15/02/572861502.db2.gz DLTNGMBXVYZRGH-UHFFFAOYSA-N -1 0 186.207 0.845 10 0 ACAERM Cn1c(C(=O)[O-])cnc1N1CCCC1 75586494 572861799 /nfs/dbraw/zinc/86/17/99/572861799.db2.gz HCAGGJSXINJHHJ-UHFFFAOYSA-N -1 0 195.222 0.719 10 0 ACAERM Cc1nnnn1C[C@@H](C)CC(=O)[O-] 87982743 572861893 /nfs/dbraw/zinc/86/18/93/572861893.db2.gz HAEPPXBJMPZHDR-YFKPBYRVSA-N -1 0 184.199 0.092 10 0 ACAERM Cc1nnnn1C[C@H](C)CC(=O)[O-] 87982744 572861917 /nfs/dbraw/zinc/86/19/17/572861917.db2.gz HAEPPXBJMPZHDR-RXMQYKEDSA-N -1 0 184.199 0.092 10 0 ACAERM CC[C@H](CC(=O)[O-])Cn1cnnc1 87982732 572861942 /nfs/dbraw/zinc/86/19/42/572861942.db2.gz WXGUNKSSGVYVDT-SSDOTTSWSA-N -1 0 183.211 0.779 10 0 ACAERM CCc1nnnn1C[C@@H](C)CC(=O)[O-] 87982739 572862044 /nfs/dbraw/zinc/86/20/44/572862044.db2.gz SDGFIZZHEJIGFT-LURJTMIESA-N -1 0 198.226 0.346 10 0 ACAERM CCOC(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087805 572862057 /nfs/dbraw/zinc/86/20/57/572862057.db2.gz RCHZBSWUPYQXSC-RNFRBKRXSA-N -1 0 199.206 0.762 10 0 ACAERM CCCC(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087217 572862079 /nfs/dbraw/zinc/86/20/79/572862079.db2.gz VIVWKJYFSTZGBW-HTQZYQBOSA-N -1 0 197.234 0.932 10 0 ACAERM CC[C@@H](CC(=O)[O-])Cn1cnnc1 87982731 572862248 /nfs/dbraw/zinc/86/22/48/572862248.db2.gz WXGUNKSSGVYVDT-ZETCQYMHSA-N -1 0 183.211 0.779 10 0 ACAERM C[C@@H](CC(=O)[O-])Cn1cnnc1 87982729 572862298 /nfs/dbraw/zinc/86/22/98/572862298.db2.gz OJNDMDMSGPEXLH-LURJTMIESA-N -1 0 169.184 0.389 10 0 ACAERM CCCC(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 86087219 572862389 /nfs/dbraw/zinc/86/23/89/572862389.db2.gz VIVWKJYFSTZGBW-JGVFFNPUSA-N -1 0 197.234 0.932 10 0 ACAERM CCn1c(N(C)C)nc(N)c1C(=O)[O-] 75586321 572862447 /nfs/dbraw/zinc/86/24/47/572862447.db2.gz SOKITCMGDYTXKA-UHFFFAOYSA-N -1 0 198.226 0.249 10 0 ACAERM CCOC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087804 572862754 /nfs/dbraw/zinc/86/27/54/572862754.db2.gz RCHZBSWUPYQXSC-RQJHMYQMSA-N -1 0 199.206 0.762 10 0 ACAERM CCCC(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087216 572862880 /nfs/dbraw/zinc/86/28/80/572862880.db2.gz VIVWKJYFSTZGBW-SFYZADRCSA-N -1 0 197.234 0.932 10 0 ACAERM CCOC(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1 86087806 572862914 /nfs/dbraw/zinc/86/29/14/572862914.db2.gz RCHZBSWUPYQXSC-BQBZGAKWSA-N -1 0 199.206 0.762 10 0 ACAERM O=C([O-])CNOCCc1ccccc1 238609637 572863128 /nfs/dbraw/zinc/86/31/28/572863128.db2.gz KAOXHYRROJGVOU-UHFFFAOYSA-N -1 0 195.218 0.835 10 0 ACAERM CCn1c(C(=O)[O-])cnc1N(C)C 75586542 572863412 /nfs/dbraw/zinc/86/34/12/572863412.db2.gz QMNXIOLFNAUNSB-UHFFFAOYSA-N -1 0 183.211 0.667 10 0 ACAERM CCN(CC)c1ncc(C(=O)[O-])n1C 75586522 572863618 /nfs/dbraw/zinc/86/36/18/572863618.db2.gz RUGXORXVDLPYFR-UHFFFAOYSA-N -1 0 197.238 0.965 10 0 ACAERM Cc1cnc(CN/C=C\C(=O)[O-])o1 308154081 572864046 /nfs/dbraw/zinc/86/40/46/572864046.db2.gz NQHLGFAGKFEETP-IHWYPQMZSA-N -1 0 182.179 0.671 10 0 ACAERM CCCCC([NH3+])(C(=O)[O-])C(=O)[O-] 71621136 572864060 /nfs/dbraw/zinc/86/40/60/572864060.db2.gz KRBQCABYWUZIHV-UHFFFAOYSA-N -1 0 175.184 0.043 10 0 ACAERM C/C=C(/C(=O)OC)[C@@H](C)C(=O)[O-] 75562052 572864077 /nfs/dbraw/zinc/86/40/77/572864077.db2.gz DXWSPGGLKFMYQF-YWSOBTQUSA-N -1 0 172.180 0.826 10 0 ACAERM C[C@]1(CC(=O)[O-])CCCC(=O)O1 75561986 572864301 /nfs/dbraw/zinc/86/43/01/572864301.db2.gz RABUFEKQBAWWJB-MRVPVSSYSA-N -1 0 172.180 0.947 10 0 ACAERM CC(C)OC[C@@]1(C(=O)[O-])CCOC1 308154262 572864624 /nfs/dbraw/zinc/86/46/24/572864624.db2.gz SKUILPVKJPAXLS-SECBINFHSA-N -1 0 188.223 0.903 10 0 ACAERM O=Cc1nc(CC(=O)[O-])cs1 75560791 572864749 /nfs/dbraw/zinc/86/47/49/572864749.db2.gz UOTKDHHKZPJBAL-UHFFFAOYSA-N -1 0 171.177 0.583 10 0 ACAERM COC(=O)/C=C/C=C(/C)C(=O)[O-] 75558475 572864791 /nfs/dbraw/zinc/86/47/91/572864791.db2.gz BRPGKZSRNQRPGM-UZNMPDEFSA-N -1 0 170.164 0.747 10 0 ACAERM COC(=O)/C=C(C)\C=C/C(=O)[O-] 75558429 572864869 /nfs/dbraw/zinc/86/48/69/572864869.db2.gz USWZCHRCOGYQCP-OUPQRBNQSA-N -1 0 170.164 0.747 10 0 ACAERM CC(C)OC[C@]1(C(=O)[O-])CCOC1 308154263 572865014 /nfs/dbraw/zinc/86/50/14/572865014.db2.gz SKUILPVKJPAXLS-VIFPVBQESA-N -1 0 188.223 0.903 10 0 ACAERM COC(=O)/C(=C/C(C)C)C(=O)[O-] 75562090 572865088 /nfs/dbraw/zinc/86/50/88/572865088.db2.gz YPJRNEJNDHTIRE-GQCTYLIASA-N -1 0 172.180 0.826 10 0 ACAERM C[C@@]1(CC(=O)[O-])CCCC(=O)O1 75561993 572865140 /nfs/dbraw/zinc/86/51/40/572865140.db2.gz RABUFEKQBAWWJB-QMMMGPOBSA-N -1 0 172.180 0.947 10 0 ACAERM C=C/C=C(\CC(=O)[O-])C(=O)OC 75558544 572865188 /nfs/dbraw/zinc/86/51/88/572865188.db2.gz OJQYFNGALJDENT-GQCTYLIASA-N -1 0 170.164 0.747 10 0 ACAERM C/C=C(/C(=O)OC)[C@H](C)C(=O)[O-] 75562060 572865271 /nfs/dbraw/zinc/86/52/71/572865271.db2.gz DXWSPGGLKFMYQF-WHEKYOLUSA-N -1 0 172.180 0.826 10 0 ACAERM O=C([O-])COCCc1cc[nH]c1 77263234 572865286 /nfs/dbraw/zinc/86/52/86/572865286.db2.gz MDYRLIGQYLPYQO-UHFFFAOYSA-N -1 0 169.180 0.658 10 0 ACAERM CCOC(=O)/C=C/C=C\C(=O)[O-] 75558442 572865365 /nfs/dbraw/zinc/86/53/65/572865365.db2.gz YBLSYYBXEJACDQ-CIIODKQPSA-N -1 0 170.164 0.747 10 0 ACAERM O=C([O-])Cc1cccn1CCO 75557379 572865445 /nfs/dbraw/zinc/86/54/45/572865445.db2.gz JCFIXDVWVYQMKT-UHFFFAOYSA-N -1 0 169.180 0.108 10 0 ACAERM CO[N-]C(=O)CS[C@H](C)C(C)=O 307964838 572865520 /nfs/dbraw/zinc/86/55/20/572865520.db2.gz BIPFBYOJHSCYKO-ZCFIWIBFSA-N -1 0 191.252 0.375 10 0 ACAERM CCNC(=O)CC1(C(=O)[O-])CC1 77264382 572865645 /nfs/dbraw/zinc/86/56/45/572865645.db2.gz FPLOIDJXIGXIBY-UHFFFAOYSA-N -1 0 171.196 0.377 10 0 ACAERM CC[C@@H](O)C(=O)[N-]OCC(C)C 307965729 572866016 /nfs/dbraw/zinc/86/60/16/572866016.db2.gz BUXAHCIPDJNQEY-SSDOTTSWSA-N -1 0 175.228 0.461 10 0 ACAERM CN(C)C(=O)CC1(C(=O)[O-])CC1 77264386 572866242 /nfs/dbraw/zinc/86/62/42/572866242.db2.gz BNKKDZZLBGLLKY-UHFFFAOYSA-N -1 0 171.196 0.330 10 0 ACAERM CC[C@H](O)C(=O)[N-]OCC(C)C 307965730 572866441 /nfs/dbraw/zinc/86/64/41/572866441.db2.gz BUXAHCIPDJNQEY-ZETCQYMHSA-N -1 0 175.228 0.461 10 0 ACAERM CCOC(=O)N/C=C(\C)C(=O)[O-] 75563274 572866481 /nfs/dbraw/zinc/86/64/81/572866481.db2.gz ABWIFXPWDWMVPO-SNAWJCMRSA-N -1 0 173.168 0.721 10 0 ACAERM O=C([O-])COCCc1ccco1 77263472 572866486 /nfs/dbraw/zinc/86/64/86/572866486.db2.gz DVBBNNDCJCFEFQ-UHFFFAOYSA-N -1 0 170.164 0.923 10 0 ACAERM CN(C)C(=O)C1(CC(=O)[O-])CC1 77264380 572866567 /nfs/dbraw/zinc/86/65/67/572866567.db2.gz UFCIDBBOLPEUGT-UHFFFAOYSA-N -1 0 171.196 0.330 10 0 ACAERM CCn1c(OC)nc(N)c1C(=O)[O-] 75586749 572866920 /nfs/dbraw/zinc/86/69/20/572866920.db2.gz KJCINMJYNXDACZ-UHFFFAOYSA-N -1 0 185.183 0.192 10 0 ACAERM CO[N-]C(=O)CS[C@@H](C)C(C)=O 307964833 572866935 /nfs/dbraw/zinc/86/69/35/572866935.db2.gz BIPFBYOJHSCYKO-LURJTMIESA-N -1 0 191.252 0.375 10 0 ACAERM O=c1cc[n-]nc1-c1ccncc1 75563331 572867022 /nfs/dbraw/zinc/86/70/22/572867022.db2.gz OSQJTVCPCYUZDF-UHFFFAOYSA-N -1 0 173.175 0.832 10 0 ACAERM Nn1c([O-])cc2ccccc2c1=O 75566140 572867379 /nfs/dbraw/zinc/86/73/79/572867379.db2.gz WPOCHLIQOHBZDJ-UHFFFAOYSA-N -1 0 176.175 0.421 10 0 ACAERM C/C=C/[C@@H]1N[C@H](C(=O)[O-])CS1 75563620 572867385 /nfs/dbraw/zinc/86/73/85/572867385.db2.gz NBFJMWFKDXSSCX-KFBNRENSSA-N -1 0 173.237 0.678 10 0 ACAERM C/C=C/[C@H]1N[C@H](C(=O)[O-])CS1 75563623 572867220 /nfs/dbraw/zinc/86/72/20/572867220.db2.gz NBFJMWFKDXSSCX-KXQHVCLCSA-N -1 0 173.237 0.678 10 0 ACAERM C/C=C/[C@@H]1N[C@@H](C(=O)[O-])CS1 75563628 572867342 /nfs/dbraw/zinc/86/73/42/572867342.db2.gz NBFJMWFKDXSSCX-SRGUAZEISA-N -1 0 173.237 0.678 10 0 ACAERM O=C([O-])c1cn(CC(F)F)nn1 50213519 572867524 /nfs/dbraw/zinc/86/75/24/572867524.db2.gz NMCQPXHTWGNEOF-UHFFFAOYSA-N -1 0 177.110 0.241 10 0 ACAERM COCC(=O)C=C([O-])c1nccn1C 379013441 572867584 /nfs/dbraw/zinc/86/75/84/572867584.db2.gz PFZKDJJRPSIABD-UHFFFAOYSA-N -1 0 196.206 0.208 10 0 ACAERM O=C([O-])[C@H]1CCc2c([nH][nH]c2=O)C1 75575875 572869068 /nfs/dbraw/zinc/86/90/68/572869068.db2.gz HWXHVKLKSWWVTJ-BYPYZUCNSA-N -1 0 182.179 0.305 10 0 ACAERM Cc1c(C(=O)[O-])nnn1CCCCO 50215077 572867870 /nfs/dbraw/zinc/86/78/70/572867870.db2.gz PUXKHXFMKLSKSR-UHFFFAOYSA-N -1 0 199.210 0.057 10 0 ACAERM COCCCn1cc(C(=O)[O-])nn1 50213520 572868011 /nfs/dbraw/zinc/86/80/11/572868011.db2.gz VLJLAKVLOLPCLU-UHFFFAOYSA-N -1 0 185.183 0.013 10 0 ACAERM CCNC(=O)C1(CC(=O)[O-])CC1 77264375 572868025 /nfs/dbraw/zinc/86/80/25/572868025.db2.gz XNGRPQCZKDHYQW-UHFFFAOYSA-N -1 0 171.196 0.377 10 0 ACAERM C/C=C/[C@H]1N[C@@H](C(=O)[O-])CS1 75563632 572868049 /nfs/dbraw/zinc/86/80/49/572868049.db2.gz NBFJMWFKDXSSCX-QQTLEDFYSA-N -1 0 173.237 0.678 10 0 ACAERM CC[C@@H](C)n1cc(C(=O)[O-])nn1 50213583 572868135 /nfs/dbraw/zinc/86/81/35/572868135.db2.gz GKQVGYKKKKLZBV-RXMQYKEDSA-N -1 0 169.184 0.947 10 0 ACAERM CN(C)c1ncc(C(=O)[O-])n1C 75586576 572868188 /nfs/dbraw/zinc/86/81/88/572868188.db2.gz VFIRPVMTVSSODA-UHFFFAOYSA-N -1 0 169.184 0.184 10 0 ACAERM O=C([O-])/C=C1\SCCOC1=O 75564200 572868220 /nfs/dbraw/zinc/86/82/20/572868220.db2.gz PLIQRDFUXKFRGA-ARJAWSKDSA-N -1 0 174.177 0.245 10 0 ACAERM C[C@H](OCCC[C@@H](C)O)C(=O)[O-] 307966232 572868939 /nfs/dbraw/zinc/86/89/39/572868939.db2.gz RLTPIRAZGDYFOM-RQJHMYQMSA-N -1 0 176.212 0.637 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])c1cc[nH]c1 75575874 572869035 /nfs/dbraw/zinc/86/90/35/572869035.db2.gz FWBCXCCGBXIKQP-SSDOTTSWSA-N -1 0 182.179 0.277 10 0 ACAERM CCc1c(OC)nc(OC)[n-]c1=O 75576467 572869123 /nfs/dbraw/zinc/86/91/23/572869123.db2.gz MWFLOOAIXXSGEG-UHFFFAOYSA-N -1 0 184.195 0.762 10 0 ACAERM O=C([O-])CCOc1coccc1=O 75576379 572869163 /nfs/dbraw/zinc/86/91/63/572869163.db2.gz HWBWHHTZSCFPAM-UHFFFAOYSA-N -1 0 184.147 0.493 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])c1ccc[nH]1 75575872 572869372 /nfs/dbraw/zinc/86/93/72/572869372.db2.gz XCZBMQXNVMFVNG-SSDOTTSWSA-N -1 0 182.179 0.277 10 0 ACAERM CC(C)C[C@H](CC(=O)[O-])C(N)=O 77265204 572869660 /nfs/dbraw/zinc/86/96/60/572869660.db2.gz BQDIBWCNCPDDPZ-ZCFIWIBFSA-N -1 0 173.212 0.609 10 0 ACAERM C[C@@H](O)CCCO[C@H](C)C(=O)[O-] 307966231 572869764 /nfs/dbraw/zinc/86/97/64/572869764.db2.gz RLTPIRAZGDYFOM-RNFRBKRXSA-N -1 0 176.212 0.637 10 0 ACAERM CC[C@H](C)n1cc(C(=O)[O-])nn1 50213584 572869774 /nfs/dbraw/zinc/86/97/74/572869774.db2.gz GKQVGYKKKKLZBV-YFKPBYRVSA-N -1 0 169.184 0.947 10 0 ACAERM C[C@H](O)CCCO[C@@H](C)C(=O)[O-] 307966229 572869789 /nfs/dbraw/zinc/86/97/89/572869789.db2.gz RLTPIRAZGDYFOM-BQBZGAKWSA-N -1 0 176.212 0.637 10 0 ACAERM COC(=O)Cc1[nH]ccc1C(=O)[O-] 75576184 572870156 /nfs/dbraw/zinc/87/01/56/572870156.db2.gz IANNQHVWAWQGOP-UHFFFAOYSA-N -1 0 183.163 0.428 10 0 ACAERM COC(=O)C[C@@H]1C=C[C@H](C(=O)[O-])C1 75576450 572870261 /nfs/dbraw/zinc/87/02/61/572870261.db2.gz YRIAUFDJUOMZKL-RQJHMYQMSA-N -1 0 184.191 0.826 10 0 ACAERM Cc1c[nH]nc1OC(C)(C)C(=O)[O-] 75576471 572871383 /nfs/dbraw/zinc/87/13/83/572871383.db2.gz KIXGZOLHQXZYKX-UHFFFAOYSA-N -1 0 184.195 0.960 10 0 ACAERM COC(=O)C[C@H]1C=C[C@H](C(=O)[O-])C1 75576449 572870520 /nfs/dbraw/zinc/87/05/20/572870520.db2.gz YRIAUFDJUOMZKL-BQBZGAKWSA-N -1 0 184.191 0.826 10 0 ACAERM O=C([O-])CS/C=C(\Cl)CO 75576157 572870692 /nfs/dbraw/zinc/87/06/92/572870692.db2.gz LNHYPAXSLFJGLB-RQOWECAXSA-N -1 0 182.628 0.877 10 0 ACAERM CC(C)C[C@@H](CC(=O)[O-])C(N)=O 77265201 572870694 /nfs/dbraw/zinc/87/06/94/572870694.db2.gz BQDIBWCNCPDDPZ-LURJTMIESA-N -1 0 173.212 0.609 10 0 ACAERM CN(C)C(=O)C(C)(C)CC(=O)[O-] 77265317 572870717 /nfs/dbraw/zinc/87/07/17/572870717.db2.gz PFGBQMCBUPHABP-UHFFFAOYSA-N -1 0 173.212 0.576 10 0 ACAERM COC(=O)C[C@@H]1C=C[C@@H](C(=O)[O-])C1 75576448 572870810 /nfs/dbraw/zinc/87/08/10/572870810.db2.gz YRIAUFDJUOMZKL-RNFRBKRXSA-N -1 0 184.191 0.826 10 0 ACAERM C[C@@H](OCCc1cn[nH]c1)C(=O)[O-] 308156189 572870824 /nfs/dbraw/zinc/87/08/24/572870824.db2.gz UDODUVKYVMRSCO-ZCFIWIBFSA-N -1 0 184.195 0.442 10 0 ACAERM COC(=O)[C@@H](C(=O)[O-])C1=CCCC1 75576416 572871361 /nfs/dbraw/zinc/87/13/61/572871361.db2.gz BWIBANSUXIUFDF-SSDOTTSWSA-N -1 0 184.191 0.971 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])c1ccc[nH]1 75575871 572870909 /nfs/dbraw/zinc/87/09/09/572870909.db2.gz XCZBMQXNVMFVNG-ZETCQYMHSA-N -1 0 182.179 0.277 10 0 ACAERM O=C([O-])[C@@H]1CCc2c([nH][nH]c2=O)C1 75575876 572871081 /nfs/dbraw/zinc/87/10/81/572871081.db2.gz HWXHVKLKSWWVTJ-SCSAIBSYSA-N -1 0 182.179 0.305 10 0 ACAERM COC(=O)C[C@H]1C=C[C@@H](C(=O)[O-])C1 75576447 572871095 /nfs/dbraw/zinc/87/10/95/572871095.db2.gz YRIAUFDJUOMZKL-NKWVEPMBSA-N -1 0 184.191 0.826 10 0 ACAERM COC(=O)[C@H](C(=O)[O-])C1=CCCC1 75576415 572871098 /nfs/dbraw/zinc/87/10/98/572871098.db2.gz BWIBANSUXIUFDF-ZETCQYMHSA-N -1 0 184.191 0.971 10 0 ACAERM CNC(=O)CCC(C)(C)C(=O)[O-] 77265237 572871127 /nfs/dbraw/zinc/87/11/27/572871127.db2.gz RUDHFPMBJKYDCO-UHFFFAOYSA-N -1 0 173.212 0.623 10 0 ACAERM C[C@H](O)CCCO[C@H](C)C(=O)[O-] 307966230 572871143 /nfs/dbraw/zinc/87/11/43/572871143.db2.gz RLTPIRAZGDYFOM-NKWVEPMBSA-N -1 0 176.212 0.637 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])c1cc[nH]c1 75575873 572871237 /nfs/dbraw/zinc/87/12/37/572871237.db2.gz FWBCXCCGBXIKQP-ZETCQYMHSA-N -1 0 182.179 0.277 10 0 ACAERM C/C(=C/c1cncnc1)C(=O)[O-] 211518039 572871735 /nfs/dbraw/zinc/87/17/35/572871735.db2.gz QWQZGHGNTNSCGD-KXFIGUGUSA-N -1 0 164.164 0.965 10 0 ACAERM C[C@H](OCCc1cn[nH]c1)C(=O)[O-] 308156188 572871787 /nfs/dbraw/zinc/87/17/87/572871787.db2.gz UDODUVKYVMRSCO-LURJTMIESA-N -1 0 184.195 0.442 10 0 ACAERM COC(=O)N1CC=C(CC(=O)[O-])C1 75576793 572871834 /nfs/dbraw/zinc/87/18/34/572871834.db2.gz XXIJUNIMOCNCOP-UHFFFAOYSA-N -1 0 185.179 0.470 10 0 ACAERM CC(C)(C)OC(=O)[C@](C)(O)C(=O)[O-] 75579501 572872586 /nfs/dbraw/zinc/87/25/86/572872586.db2.gz JBWPEHCKUXIRIQ-MRVPVSSYSA-N -1 0 190.195 0.164 10 0 ACAERM CC(C)OC(=O)[C@@H](O)[C@H](C)C(=O)[O-] 75579499 572872707 /nfs/dbraw/zinc/87/27/07/572872707.db2.gz IXAAVKAZZILDEH-WDSKDSINSA-N -1 0 190.195 0.020 10 0 ACAERM C[C@@H]1Nc2c(coc2C(=O)[O-])NC1=O 75527186 572874168 /nfs/dbraw/zinc/87/41/68/572874168.db2.gz JMXUXBZZTSNZFC-VKHMYHEASA-N -1 0 196.162 0.730 10 0 ACAERM CC(C)(C)OC(=O)[C@@](C)(O)C(=O)[O-] 75579503 572872898 /nfs/dbraw/zinc/87/28/98/572872898.db2.gz JBWPEHCKUXIRIQ-QMMMGPOBSA-N -1 0 190.195 0.164 10 0 ACAERM Cn1c(C(=O)[O-])cnc1-c1cnoc1 77604847 572872907 /nfs/dbraw/zinc/87/29/07/572872907.db2.gz RBVKGNIFVWAPEL-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM CCCC[C@H](O)C(=O)[N-]OCC 307967410 572872951 /nfs/dbraw/zinc/87/29/51/572872951.db2.gz DBVWBQIMMQQRSY-ZETCQYMHSA-N -1 0 175.228 0.605 10 0 ACAERM CC(C)OC(=O)[C@H](O)[C@@H](C)C(=O)[O-] 75579497 572872960 /nfs/dbraw/zinc/87/29/60/572872960.db2.gz IXAAVKAZZILDEH-PHDIDXHHSA-N -1 0 190.195 0.020 10 0 ACAERM CCCC[C@@H](O)C(=O)[N-]OCC 307967409 572873165 /nfs/dbraw/zinc/87/31/65/572873165.db2.gz DBVWBQIMMQQRSY-SSDOTTSWSA-N -1 0 175.228 0.605 10 0 ACAERM Cn1c(C(=O)[O-])cnc1-c1ncco1 77604886 572873207 /nfs/dbraw/zinc/87/32/07/572873207.db2.gz PTHLOXIWBGORFC-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM CN1CC(=O)Nc2c1coc2C(=O)[O-] 75527210 572874205 /nfs/dbraw/zinc/87/42/05/572874205.db2.gz SVDHOSVPZXTRJM-UHFFFAOYSA-N -1 0 196.162 0.366 10 0 ACAERM Cc1cc(C(=O)[O-])n(-c2ncco2)n1 77606576 572873338 /nfs/dbraw/zinc/87/33/38/572873338.db2.gz BIAREZDPKYVNPV-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM CC(C)(C)O[N-]C(=O)C(C)(C)CO 308155584 572873374 /nfs/dbraw/zinc/87/33/74/572873374.db2.gz QZJJZOMGPLOROM-UHFFFAOYSA-N -1 0 189.255 0.851 10 0 ACAERM Nc1coc2nc(C(=O)[O-])ncc12 75523041 572873449 /nfs/dbraw/zinc/87/34/49/572873449.db2.gz KTRDLVWPWKQRGG-UHFFFAOYSA-N -1 0 179.135 0.503 10 0 ACAERM O=C1[N-]C(=O)C(=C2CCCC2)N1 196566393 572873496 /nfs/dbraw/zinc/87/34/96/572873496.db2.gz XHOSQIYREQWLNL-UHFFFAOYSA-N -1 0 166.180 0.654 10 0 ACAERM C/C=C(/CC(=O)[O-])C(=O)OCC 116623766 572873504 /nfs/dbraw/zinc/87/35/04/572873504.db2.gz LYIULCNNUMVAEO-UTCJRWHESA-N -1 0 172.180 0.971 10 0 ACAERM Cn1c(C(=O)[O-])cnc1-c1cc[nH]n1 77604901 572873768 /nfs/dbraw/zinc/87/37/68/572873768.db2.gz CSPCDGITHHZLBI-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM C[C@@H]1Nc2c[nH]c(C(=O)[O-])c2NC1=O 75527732 572874175 /nfs/dbraw/zinc/87/41/75/572874175.db2.gz GCBQBKNEJYSZJQ-VKHMYHEASA-N -1 0 195.178 0.465 10 0 ACAERM Cc1ncnc2c1cc(C(=O)[O-])n2C 75524566 572873935 /nfs/dbraw/zinc/87/39/35/572873935.db2.gz GRWBUJDSSGELMD-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM Cc1nc(C(=O)[O-])nc2occ(N)c12 75523004 572874075 /nfs/dbraw/zinc/87/40/75/572874075.db2.gz WPVDGEHBESYLRK-UHFFFAOYSA-N -1 0 193.162 0.812 10 0 ACAERM C/C=C(\COC)C(=O)[O-] 75523657 572874107 /nfs/dbraw/zinc/87/41/07/572874107.db2.gz JAXLGCQQOBDLHW-HWKANZROSA-N -1 0 130.143 0.664 10 0 ACAERM Nc1c[nH]c2nc(C(=O)[O-])ncc12 75524295 572874215 /nfs/dbraw/zinc/87/42/15/572874215.db2.gz DOZBJNDNFFRNEE-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM Cn1c(C(=O)[O-])cnc1-c1cnco1 77604948 572874235 /nfs/dbraw/zinc/87/42/35/572874235.db2.gz QNDNYOOEJDDHEF-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1c(C(=O)[O-])cnc1-c1cn[nH]c1 77604857 572874270 /nfs/dbraw/zinc/87/42/70/572874270.db2.gz YYIIKOBKWUSACL-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM CCN1C[C@@H](CCC(=O)[O-])OC1=O 77273463 572874308 /nfs/dbraw/zinc/87/43/08/572874308.db2.gz LQEYWIWAYJIXPO-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM Nc1ccc2c(c1C(=O)[O-])COCO2 214782614 572874320 /nfs/dbraw/zinc/87/43/20/572874320.db2.gz KMXFJAVEDXLMLX-UHFFFAOYSA-N -1 0 195.174 0.834 10 0 ACAERM Nc1csc2nc(C(=O)[O-])ncc12 75521969 572874349 /nfs/dbraw/zinc/87/43/49/572874349.db2.gz QDYHHNUEAIUZQF-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM O=C1CNc2c(c[nH]c2C(=O)[O-])N1 75527709 572874414 /nfs/dbraw/zinc/87/44/14/572874414.db2.gz HPMDDJRAIFAFLG-UHFFFAOYSA-N -1 0 181.151 0.077 10 0 ACAERM NC(=O)[C@@H](CC(=O)[O-])c1ccco1 77270426 572874471 /nfs/dbraw/zinc/87/44/71/572874471.db2.gz SKVMEZNPINUAKW-YFKPBYRVSA-N -1 0 183.163 0.323 10 0 ACAERM C[C@@H]1Nc2c(c[nH]c2C(=O)[O-])NC1=O 75527705 572874494 /nfs/dbraw/zinc/87/44/94/572874494.db2.gz NAOQTXSFEZMWFE-VKHMYHEASA-N -1 0 195.178 0.465 10 0 ACAERM CC(C)C[C@@H]1OC(=O)N[C@@H]1C(=O)[O-] 77273408 572874524 /nfs/dbraw/zinc/87/45/24/572874524.db2.gz WTBLOLMDMDQSEY-WDSKDSINSA-N -1 0 187.195 0.594 10 0 ACAERM CCCN1C[C@@H](CC(=O)[O-])CC1=O 77272278 572874573 /nfs/dbraw/zinc/87/45/73/572874573.db2.gz FATRTXDFRVVADI-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM C/C=C/[C@H](OC)C(=O)[O-] 75523723 572874908 /nfs/dbraw/zinc/87/49/08/572874908.db2.gz IFBWDYSTWUMCOO-BHYDHMSTSA-N -1 0 130.143 0.662 10 0 ACAERM CCC1=NC(CCC(=O)[O-])C(=O)O1 77271945 572874664 /nfs/dbraw/zinc/87/46/64/572874664.db2.gz LXTOOKGSOGGOSO-UHFFFAOYSA-N -1 0 185.179 0.960 10 0 ACAERM C[C@@H]1Nc2coc(C(=O)[O-])c2NC1=O 75527222 572874673 /nfs/dbraw/zinc/87/46/73/572874673.db2.gz RLCBJVLJDMXDQM-VKHMYHEASA-N -1 0 196.162 0.730 10 0 ACAERM CCCNC(=O)C1(CC(=O)[O-])CC1 77272239 572874789 /nfs/dbraw/zinc/87/47/89/572874789.db2.gz YZEIBVWMTBTVBU-UHFFFAOYSA-N -1 0 185.223 0.768 10 0 ACAERM Cc1cc(C(=O)[O-])n(-c2ccon2)n1 77606762 572874803 /nfs/dbraw/zinc/87/48/03/572874803.db2.gz WNZGFEYMQFICBE-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM Cc1ncnc2[nH]c(C(=O)[O-])c(N)c12 75523228 572874807 /nfs/dbraw/zinc/87/48/07/572874807.db2.gz WCQFPVSLCKLZBF-UHFFFAOYSA-N -1 0 192.178 0.547 10 0 ACAERM CC(C)=C1C(=O)[N-]C(=O)N1C 196566437 572874897 /nfs/dbraw/zinc/87/48/97/572874897.db2.gz VATCCXXOSWEOMT-UHFFFAOYSA-N -1 0 154.169 0.462 10 0 ACAERM CN(CCC(=O)[O-])C(=O)NCCF 308155723 572874836 /nfs/dbraw/zinc/87/48/36/572874836.db2.gz UAAXBXTXSFCPBI-UHFFFAOYSA-N -1 0 192.190 0.072 10 0 ACAERM CCN1C[C@H](CCC(=O)[O-])OC1=O 77273459 572874853 /nfs/dbraw/zinc/87/48/53/572874853.db2.gz LQEYWIWAYJIXPO-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM Nc1c(C(=O)[O-])[nH]c2ncncc12 75523268 572874980 /nfs/dbraw/zinc/87/49/80/572874980.db2.gz RLZBENYEHIMVRV-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM O=C1CNc2coc(C(=O)[O-])c2N1 75527225 572875137 /nfs/dbraw/zinc/87/51/37/572875137.db2.gz LLEBFEYCVMOPFV-UHFFFAOYSA-N -1 0 182.135 0.342 10 0 ACAERM CC[C@@H]1CN(CCC(=O)[O-])C(=O)O1 77273421 572875160 /nfs/dbraw/zinc/87/51/60/572875160.db2.gz QNSAUFWJBBNABC-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM CC[C@H]1CN(CCC(=O)[O-])C(=O)O1 77273426 572875198 /nfs/dbraw/zinc/87/51/98/572875198.db2.gz QNSAUFWJBBNABC-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM Cc1nc2nc(C(=O)[O-])cc-2c[nH]1 75523794 572875279 /nfs/dbraw/zinc/87/52/79/572875279.db2.gz IDCYZCMCHCTWBW-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Nc1c2c[nH]sc-2nc1C(=O)[O-] 75520905 572875311 /nfs/dbraw/zinc/87/53/11/572875311.db2.gz CDJLIJMLKUYYBG-UHFFFAOYSA-N -1 0 183.192 0.905 10 0 ACAERM CC(C)C[C@H]1OC(=O)N[C@H]1C(=O)[O-] 77273391 572875374 /nfs/dbraw/zinc/87/53/74/572875374.db2.gz WTBLOLMDMDQSEY-PHDIDXHHSA-N -1 0 187.195 0.594 10 0 ACAERM O=C1CNc2c(coc2C(=O)[O-])N1 75527187 572875393 /nfs/dbraw/zinc/87/53/93/572875393.db2.gz YOODAIXURPNABV-UHFFFAOYSA-N -1 0 182.135 0.342 10 0 ACAERM Cn1cc(N)c2cnc(C(=O)[O-])nc21 75525049 572875452 /nfs/dbraw/zinc/87/54/52/572875452.db2.gz SYAKXWKUQVBZKE-UHFFFAOYSA-N -1 0 192.178 0.249 10 0 ACAERM Cc1ncc2c(N)c(C(=O)[O-])[nH]c2n1 75523852 572875991 /nfs/dbraw/zinc/87/59/91/572875991.db2.gz NXETUKDRLXNANU-UHFFFAOYSA-N -1 0 192.178 0.547 10 0 ACAERM O=C([O-])CCC(=O)Nc1ccc[nH]1 77269358 572875477 /nfs/dbraw/zinc/87/54/77/572875477.db2.gz HPCWCXDWEDECSR-UHFFFAOYSA-N -1 0 182.179 0.818 10 0 ACAERM Cn1c(C(=O)[O-])cnc1-c1ccon1 77604835 572875505 /nfs/dbraw/zinc/87/55/05/572875505.db2.gz LKKNNKLIVNNFFO-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM C/C=C/[C@@H](OC)C(=O)[O-] 75523727 572875526 /nfs/dbraw/zinc/87/55/26/572875526.db2.gz IFBWDYSTWUMCOO-QLSVQJPWSA-N -1 0 130.143 0.662 10 0 ACAERM Cc1nc(C(=O)[O-])nc2c1ccn2C 75524977 572875563 /nfs/dbraw/zinc/87/55/63/572875563.db2.gz RJAOTUFGFQTUDQ-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM Cc1nc(C(=O)[O-])nc2[nH]cc(N)c12 75524271 572875653 /nfs/dbraw/zinc/87/56/53/572875653.db2.gz WSTVLTMQOGLQOB-UHFFFAOYSA-N -1 0 192.178 0.547 10 0 ACAERM CN1CC(=O)Nc2c1c[nH]c2C(=O)[O-] 75527725 572875666 /nfs/dbraw/zinc/87/56/66/572875666.db2.gz DFCUDIXFSJNSAT-UHFFFAOYSA-N -1 0 195.178 0.101 10 0 ACAERM O=C1CNc2c[nH]c(C(=O)[O-])c2N1 75527734 572875785 /nfs/dbraw/zinc/87/57/85/572875785.db2.gz MDRXTFHIDAFHEC-UHFFFAOYSA-N -1 0 181.151 0.077 10 0 ACAERM CC(C)C[C@@H]1OC(=O)N[C@H]1C(=O)[O-] 77273399 572875830 /nfs/dbraw/zinc/87/58/30/572875830.db2.gz WTBLOLMDMDQSEY-NTSWFWBYSA-N -1 0 187.195 0.594 10 0 ACAERM Cc1[nH]cnc2nc(C(=O)[O-])cc1-2 75523293 572875873 /nfs/dbraw/zinc/87/58/73/572875873.db2.gz GVFJWWRSOVRKHB-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Nc1cc2c(cc1C(=O)[O-])OCOC2 214782688 572875900 /nfs/dbraw/zinc/87/59/00/572875900.db2.gz KVKSFNIQVROJLR-UHFFFAOYSA-N -1 0 195.174 0.834 10 0 ACAERM Cn1c(C(=O)[O-])c(N)c2cncnc21 75524565 572875949 /nfs/dbraw/zinc/87/59/49/572875949.db2.gz PSQSVGOGCYZEOZ-UHFFFAOYSA-N -1 0 192.178 0.249 10 0 ACAERM O=C([O-])CCC(=O)Nc1cc[nH]c1 77269363 572876038 /nfs/dbraw/zinc/87/60/38/572876038.db2.gz HOHZMJSCNJGNKF-UHFFFAOYSA-N -1 0 182.179 0.818 10 0 ACAERM CN1CC(=O)Nc2coc(C(=O)[O-])c21 75527184 572876271 /nfs/dbraw/zinc/87/62/71/572876271.db2.gz GAVZWGZPFXHQGR-UHFFFAOYSA-N -1 0 196.162 0.366 10 0 ACAERM NC(=O)[C@H](CC(=O)[O-])c1ccco1 77270418 572876325 /nfs/dbraw/zinc/87/63/25/572876325.db2.gz SKVMEZNPINUAKW-RXMQYKEDSA-N -1 0 183.163 0.323 10 0 ACAERM CC(C)C[C@H]1OC(=O)N[C@@H]1C(=O)[O-] 77273404 572876343 /nfs/dbraw/zinc/87/63/43/572876343.db2.gz WTBLOLMDMDQSEY-RITPCOANSA-N -1 0 187.195 0.594 10 0 ACAERM CN(C)C(=O)CCC(C)(C)C(=O)[O-] 77273615 572876430 /nfs/dbraw/zinc/87/64/30/572876430.db2.gz BRZZOELTOSMDLG-UHFFFAOYSA-N -1 0 187.239 0.966 10 0 ACAERM O=C([O-])CC1(C(=O)NC2CC2)CC1 77270548 572876452 /nfs/dbraw/zinc/87/64/52/572876452.db2.gz VAIGDSBWFHBXPA-UHFFFAOYSA-N -1 0 183.207 0.520 10 0 ACAERM CCCNC(=O)CC1(C(=O)[O-])CC1 77272264 572876467 /nfs/dbraw/zinc/87/64/67/572876467.db2.gz ZEUIPXYLTIESRK-UHFFFAOYSA-N -1 0 185.223 0.768 10 0 ACAERM CC(C)NC(=O)CC1(C(=O)[O-])CC1 77272267 572876521 /nfs/dbraw/zinc/87/65/21/572876521.db2.gz JJSSHWFMNPZMCJ-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM CCN1C[C@H](CCC(=O)[O-])CC1=O 77272282 572876535 /nfs/dbraw/zinc/87/65/35/572876535.db2.gz WVFPNIHLJJBLDO-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM CC(C)(CC(=O)[O-])C(=O)NC1CC1 77272230 572876581 /nfs/dbraw/zinc/87/65/81/572876581.db2.gz MTXITZVFWQDZMI-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM CN(CCC(=O)[O-])c1cccn1C 77269529 572876583 /nfs/dbraw/zinc/87/65/83/572876583.db2.gz URCXRMRYFYQTON-UHFFFAOYSA-N -1 0 182.223 0.936 10 0 ACAERM O=C([O-])CS/C=C\CO 75538157 572876654 /nfs/dbraw/zinc/87/66/54/572876654.db2.gz BUUNIGHXAMJNGW-IWQZZHSRSA-N -1 0 148.183 0.310 10 0 ACAERM CCN1C[C@@H](CCC(=O)[O-])CC1=O 77272287 572876734 /nfs/dbraw/zinc/87/67/34/572876734.db2.gz WVFPNIHLJJBLDO-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM Cn1cc2c(c1C(=O)[O-])NCC(=O)N2 75528147 572876760 /nfs/dbraw/zinc/87/67/60/572876760.db2.gz XWQPTOUYUCJJTQ-UHFFFAOYSA-N -1 0 195.178 0.087 10 0 ACAERM CC(=O)NC[C@@H](CC(=O)[O-])C(C)C 77273592 572876784 /nfs/dbraw/zinc/87/67/84/572876784.db2.gz KAZBAPXUWIPFNJ-MRVPVSSYSA-N -1 0 187.239 0.869 10 0 ACAERM CN(CCC(=O)[O-])c1cccnc1 77268208 572876787 /nfs/dbraw/zinc/87/67/87/572876787.db2.gz ZRIMOCNTGLQNHA-UHFFFAOYSA-N -1 0 180.207 0.993 10 0 ACAERM O=C(CC1(C(=O)[O-])CC1)NC1CC1 77270560 572876800 /nfs/dbraw/zinc/87/68/00/572876800.db2.gz OUXXNWQIQDFMJP-UHFFFAOYSA-N -1 0 183.207 0.520 10 0 ACAERM Cn1cccc1CCOCC(=O)[O-] 77270631 572876840 /nfs/dbraw/zinc/87/68/40/572876840.db2.gz WRDOPFGIEYCGFM-UHFFFAOYSA-N -1 0 183.207 0.669 10 0 ACAERM CC/C(=C\C(=O)[O-])[C@H](C)O 75529511 572877000 /nfs/dbraw/zinc/87/70/00/572877000.db2.gz AYLSMXXAPGHLJD-WHEKYOLUSA-N -1 0 144.170 0.788 10 0 ACAERM CCCN1C[C@H](CC(=O)[O-])CC1=O 77272271 572877026 /nfs/dbraw/zinc/87/70/26/572877026.db2.gz FATRTXDFRVVADI-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM CCC1N=C(CCC(=O)[O-])OC1=O 77271962 572877082 /nfs/dbraw/zinc/87/70/82/572877082.db2.gz MGUAYZYYYFGZCG-UHFFFAOYSA-N -1 0 185.179 0.960 10 0 ACAERM CC(C)NC(=O)C1(CC(=O)[O-])CC1 77272246 572877125 /nfs/dbraw/zinc/87/71/25/572877125.db2.gz QOAXSCGMDZYFIB-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])/C=C\NCCOCC(F)F 308158202 572878103 /nfs/dbraw/zinc/87/81/03/572878103.db2.gz UKLXLUOYHBYIHG-UPHRSURJSA-N -1 0 195.165 0.456 10 0 ACAERM CC(=O)N(CC(=O)[O-])CC(F)(F)F 86136870 572877251 /nfs/dbraw/zinc/87/72/51/572877251.db2.gz SSXTZTLGPFOWCU-UHFFFAOYSA-N -1 0 199.128 0.482 10 0 ACAERM CC[C@@H](COC)[C@](C)(O)C(=O)[O-] 86186977 572877265 /nfs/dbraw/zinc/87/72/65/572877265.db2.gz RBJQUGFCGDZRIC-XPUUQOCRSA-N -1 0 176.212 0.495 10 0 ACAERM CC[C@@H](O)C/C=C/C(=O)[O-] 75529576 572877299 /nfs/dbraw/zinc/87/72/99/572877299.db2.gz VYCAAGBUEXGDSW-MXTDHUQFSA-N -1 0 144.170 0.788 10 0 ACAERM O=C([O-])/C=C/CNC(=O)C(F)F 307969043 572883886 /nfs/dbraw/zinc/88/38/86/572883886.db2.gz VRZZEIGJOWUXNC-OWOJBTEDSA-N -1 0 179.122 0.009 10 0 ACAERM COC(=O)N(CC(=O)[O-])C(C)(C)C 86137234 572877453 /nfs/dbraw/zinc/87/74/53/572877453.db2.gz JOLYUJMZPZVUHV-UHFFFAOYSA-N -1 0 189.211 0.938 10 0 ACAERM CC(C)[C@H](O)/C=C/C(=O)[O-] 75529459 572877564 /nfs/dbraw/zinc/87/75/64/572877564.db2.gz LQAHXQYTENPOEF-FCJGRKLLSA-N -1 0 144.170 0.644 10 0 ACAERM Nc1c(C(=O)[O-])sc2cncnc12 214789444 572877648 /nfs/dbraw/zinc/87/76/48/572877648.db2.gz SEGSJCKFOMYGPT-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM CC[C@H](O)C/C=C/C(=O)[O-] 75529575 572877829 /nfs/dbraw/zinc/87/78/29/572877829.db2.gz VYCAAGBUEXGDSW-QVQDZQDPSA-N -1 0 144.170 0.788 10 0 ACAERM O=CN(CC(=O)[O-])CC(F)(F)F 86136874 572877834 /nfs/dbraw/zinc/87/78/34/572877834.db2.gz GNPRXWBNKMUTRO-UHFFFAOYSA-N -1 0 185.101 0.092 10 0 ACAERM O=c1[nH]nc(Cl)cc1[O-] 75537855 572877853 /nfs/dbraw/zinc/87/78/53/572877853.db2.gz GEBURLIKOPEEQE-UHFFFAOYSA-N -1 0 146.533 0.541 10 0 ACAERM CC[C@@](O)(C(=O)[O-])[C@@H](C)CCOC 86187358 572877873 /nfs/dbraw/zinc/87/78/73/572877873.db2.gz QDNVAFLCFBIMHA-CBAPKCEASA-N -1 0 190.239 0.885 10 0 ACAERM COCC[C@H](C)[C@@](C)(O)C(=O)[O-] 86186845 572878842 /nfs/dbraw/zinc/87/88/42/572878842.db2.gz JLARRTGMXUFYKH-POYBYMJQSA-N -1 0 176.212 0.495 10 0 ACAERM C=CC(=O)N(CC(=O)[O-])C(C)(C)C 86137156 572877975 /nfs/dbraw/zinc/87/79/75/572877975.db2.gz UBZXFOZBKOSWBP-UHFFFAOYSA-N -1 0 185.223 0.884 10 0 ACAERM COCC[C@H](C)[C@](C)(O)C(=O)[O-] 86186842 572877981 /nfs/dbraw/zinc/87/79/81/572877981.db2.gz JLARRTGMXUFYKH-XPUUQOCRSA-N -1 0 176.212 0.495 10 0 ACAERM C[C@H]1CNc2cc(C(=O)[O-])[nH]c2N1 75598057 572878848 /nfs/dbraw/zinc/87/88/48/572878848.db2.gz OAPDBKPBFMYZAX-BYPYZUCNSA-N -1 0 181.195 0.939 10 0 ACAERM CC[C@@](O)(C(=O)[O-])[C@@H](C)COC 86187312 572878152 /nfs/dbraw/zinc/87/81/52/572878152.db2.gz ZMOKFJNAYRWSHE-XPUUQOCRSA-N -1 0 176.212 0.495 10 0 ACAERM CC[C@@H](COC)[C@@](O)(CC)C(=O)[O-] 86187447 572878183 /nfs/dbraw/zinc/87/81/83/572878183.db2.gz ZEIRHCCVZYGTRJ-CBAPKCEASA-N -1 0 190.239 0.885 10 0 ACAERM COC[C@@H](C)[C@@](O)(C(=O)[O-])C(C)C 86187695 572878256 /nfs/dbraw/zinc/87/82/56/572878256.db2.gz JWDDZSDJEVARMH-VXNVDRBHSA-N -1 0 190.239 0.741 10 0 ACAERM COC[C@H](C)[C@](O)(C(=O)[O-])C(C)C 86187694 572878260 /nfs/dbraw/zinc/87/82/60/572878260.db2.gz JWDDZSDJEVARMH-CBAPKCEASA-N -1 0 190.239 0.741 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H](C)COC 86187313 572878350 /nfs/dbraw/zinc/87/83/50/572878350.db2.gz ZMOKFJNAYRWSHE-HTRCEHHLSA-N -1 0 176.212 0.495 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@@H](C)CCOC 86187357 572878356 /nfs/dbraw/zinc/87/83/56/572878356.db2.gz QDNVAFLCFBIMHA-IONNQARKSA-N -1 0 190.239 0.885 10 0 ACAERM O=C([O-])Cc1cc2c([nH]1)CCOCC2 214791233 572878397 /nfs/dbraw/zinc/87/83/97/572878397.db2.gz AFQUKYKCOZNCRL-UHFFFAOYSA-N -1 0 195.218 0.757 10 0 ACAERM CC[C@H](COC)[C@](O)(CC)C(=O)[O-] 86187454 572878446 /nfs/dbraw/zinc/87/84/46/572878446.db2.gz ZEIRHCCVZYGTRJ-VXNVDRBHSA-N -1 0 190.239 0.885 10 0 ACAERM C[C@@H]1CNc2cc(C(=O)[O-])[nH]c2N1 75598056 572878448 /nfs/dbraw/zinc/87/84/48/572878448.db2.gz OAPDBKPBFMYZAX-SCSAIBSYSA-N -1 0 181.195 0.939 10 0 ACAERM CNc1c(C(=O)[O-])ncn1C 75542045 572878474 /nfs/dbraw/zinc/87/84/74/572878474.db2.gz GKHUFRSUKXHDHO-UHFFFAOYSA-N -1 0 155.157 0.160 10 0 ACAERM CC[C@@](O)(C(=O)[O-])[C@H](C)COC 86187315 572878519 /nfs/dbraw/zinc/87/85/19/572878519.db2.gz ZMOKFJNAYRWSHE-SVRRBLITSA-N -1 0 176.212 0.495 10 0 ACAERM COC[C@H](C)[C@@](O)(C(=O)[O-])C(C)C 86187692 572878666 /nfs/dbraw/zinc/87/86/66/572878666.db2.gz JWDDZSDJEVARMH-IONNQARKSA-N -1 0 190.239 0.741 10 0 ACAERM O=C([N-]OCCO)[C@H]1CCC1(F)F 308157821 572878680 /nfs/dbraw/zinc/87/86/80/572878680.db2.gz CABIPRRGVOONGP-RXMQYKEDSA-N -1 0 195.165 0.072 10 0 ACAERM CC(C)[C@@H](O)/C=C/C(=O)[O-] 75529461 572878710 /nfs/dbraw/zinc/87/87/10/572878710.db2.gz LQAHXQYTENPOEF-YUDCMIJISA-N -1 0 144.170 0.644 10 0 ACAERM CC(C)(C)N(CC(=O)[O-])C(N)=O 86137235 572878746 /nfs/dbraw/zinc/87/87/46/572878746.db2.gz ZKDOOMGWGZYKJX-UHFFFAOYSA-N -1 0 174.200 0.250 10 0 ACAERM O=C([O-])/C=C/CC/C=C/CO 75542590 572878893 /nfs/dbraw/zinc/87/88/93/572878893.db2.gz ARUPUKKXXFFDBT-GGWOSOGESA-N -1 0 156.181 0.956 10 0 ACAERM CC/C(=C\C(=O)[O-])[C@@H](C)O 75529504 572879042 /nfs/dbraw/zinc/87/90/42/572879042.db2.gz AYLSMXXAPGHLJD-YWSOBTQUSA-N -1 0 144.170 0.788 10 0 ACAERM CC[C@@H](COC)[C@](O)(CC)C(=O)[O-] 86187452 572879056 /nfs/dbraw/zinc/87/90/56/572879056.db2.gz ZEIRHCCVZYGTRJ-IONNQARKSA-N -1 0 190.239 0.885 10 0 ACAERM COCC[C@@H](C)[C@](C)(O)C(=O)[O-] 86186844 572879110 /nfs/dbraw/zinc/87/91/10/572879110.db2.gz JLARRTGMXUFYKH-SVRRBLITSA-N -1 0 176.212 0.495 10 0 ACAERM Cn1cc2c(c1C(=O)[O-])NC(=O)CN2 75528169 572879188 /nfs/dbraw/zinc/87/91/88/572879188.db2.gz CTVLFRGUYLLCPA-UHFFFAOYSA-N -1 0 195.178 0.087 10 0 ACAERM CO[N-]C(=O)[C@H](O)CC(C)(C)C 307971136 572879540 /nfs/dbraw/zinc/87/95/40/572879540.db2.gz HDALCVGBIXWIGB-ZCFIWIBFSA-N -1 0 175.228 0.461 10 0 ACAERM CC[C@H](COC)[C@@](C)(O)C(=O)[O-] 86186983 572879781 /nfs/dbraw/zinc/87/97/81/572879781.db2.gz RBJQUGFCGDZRIC-HTRCEHHLSA-N -1 0 176.212 0.495 10 0 ACAERM C[C@H]1CNc2c[nH]c(C(=O)[O-])c2N1 75598404 572880036 /nfs/dbraw/zinc/88/00/36/572880036.db2.gz NOOFRYALFQUSDP-BYPYZUCNSA-N -1 0 181.195 0.939 10 0 ACAERM COC[C@@H](C)[C@](O)(C(=O)[O-])C(C)C 86187697 572880071 /nfs/dbraw/zinc/88/00/71/572880071.db2.gz JWDDZSDJEVARMH-APPZFPTMSA-N -1 0 190.239 0.741 10 0 ACAERM C[C@@H]1CNc2c(c[nH]c2C(=O)[O-])N1 75598377 572881343 /nfs/dbraw/zinc/88/13/43/572881343.db2.gz FFJICFIPZRBTMN-SCSAIBSYSA-N -1 0 181.195 0.939 10 0 ACAERM C[C@H]1CNc2c(c[nH]c2C(=O)[O-])N1 75598379 572880220 /nfs/dbraw/zinc/88/02/20/572880220.db2.gz FFJICFIPZRBTMN-BYPYZUCNSA-N -1 0 181.195 0.939 10 0 ACAERM Cn1c(C(=O)[O-])cc2c1NC(=O)CO2 75599666 572880227 /nfs/dbraw/zinc/88/02/27/572880227.db2.gz BPESTFVCDSQQFP-UHFFFAOYSA-N -1 0 196.162 0.054 10 0 ACAERM C[C@@H]1CNc2cn(C)c(C(=O)[O-])c2N1 75599978 572880233 /nfs/dbraw/zinc/88/02/33/572880233.db2.gz MSOXGDOXZGILLJ-RXMQYKEDSA-N -1 0 195.222 0.949 10 0 ACAERM C[C@@H]1CNc2cc(C(=O)[O-])n(C)c2N1 75599884 572880263 /nfs/dbraw/zinc/88/02/63/572880263.db2.gz DLLZCYYICFGFAT-RXMQYKEDSA-N -1 0 195.222 0.949 10 0 ACAERM CC[C@@](O)(C(=O)[O-])[C@H](C)CCOC 86187364 572880361 /nfs/dbraw/zinc/88/03/61/572880361.db2.gz QDNVAFLCFBIMHA-APPZFPTMSA-N -1 0 190.239 0.885 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H](C)CCOC 86187360 572880393 /nfs/dbraw/zinc/88/03/93/572880393.db2.gz QDNVAFLCFBIMHA-VXNVDRBHSA-N -1 0 190.239 0.885 10 0 ACAERM CN1CCNc2c1c[nH]c2C(=O)[O-] 75598821 572880412 /nfs/dbraw/zinc/88/04/12/572880412.db2.gz HDUCSAXDAJMADV-UHFFFAOYSA-N -1 0 181.195 0.575 10 0 ACAERM O=C([O-])c1ccc(CCO)c(CO)c1 75598954 572880525 /nfs/dbraw/zinc/88/05/25/572880525.db2.gz ZZEGQPYNJCHZGJ-UHFFFAOYSA-N -1 0 196.202 0.412 10 0 ACAERM COCCOCC1(C(=O)[O-])CCC1 308160304 572880585 /nfs/dbraw/zinc/88/05/85/572880585.db2.gz WGLLYDNNUMWCAA-UHFFFAOYSA-N -1 0 188.223 0.904 10 0 ACAERM C[C@H]1CNc2c(cn(C)c2C(=O)[O-])N1 75599975 572880592 /nfs/dbraw/zinc/88/05/92/572880592.db2.gz GPPPMSHBTBXICT-YFKPBYRVSA-N -1 0 195.222 0.949 10 0 ACAERM CN1CCNc2c[nH]c(C(=O)[O-])c21 75598812 572880597 /nfs/dbraw/zinc/88/05/97/572880597.db2.gz KFGPHCICEZICFE-UHFFFAOYSA-N -1 0 181.195 0.575 10 0 ACAERM Cn1cc2c(c1C(=O)[O-])NCCN2 75599976 572880646 /nfs/dbraw/zinc/88/06/46/572880646.db2.gz WHLCATGOXPIIIL-UHFFFAOYSA-N -1 0 181.195 0.561 10 0 ACAERM C[C@H]1CNc2cc(C(=O)[O-])n(C)c2O1 75599764 572880713 /nfs/dbraw/zinc/88/07/13/572880713.db2.gz ZQMUHFFYMXRTAZ-YFKPBYRVSA-N -1 0 196.206 0.916 10 0 ACAERM C[C@H]1CNc2cn(C)c(C(=O)[O-])c2N1 75599979 572880811 /nfs/dbraw/zinc/88/08/11/572880811.db2.gz MSOXGDOXZGILLJ-YFKPBYRVSA-N -1 0 195.222 0.949 10 0 ACAERM C[C@H]1CN(C)c2cc(C(=O)[O-])[nH]c2N1 75598653 572880820 /nfs/dbraw/zinc/88/08/20/572880820.db2.gz LSJKDWFVOAGOIT-YFKPBYRVSA-N -1 0 195.222 0.963 10 0 ACAERM C[C@@H]1CN(C)c2c(c[nH]c2C(=O)[O-])N1 75598808 572880869 /nfs/dbraw/zinc/88/08/69/572880869.db2.gz NEBBUWJHZSKJAV-RXMQYKEDSA-N -1 0 195.222 0.963 10 0 ACAERM C[C@@H]1CNc2cc(C(=O)[O-])n(C)c2O1 75599763 572881144 /nfs/dbraw/zinc/88/11/44/572881144.db2.gz ZQMUHFFYMXRTAZ-RXMQYKEDSA-N -1 0 196.206 0.916 10 0 ACAERM Cn1c(C(=O)[O-])cc2c1OCCN2 75599770 572881308 /nfs/dbraw/zinc/88/13/08/572881308.db2.gz KPJOFWKAFCVKKG-UHFFFAOYSA-N -1 0 182.179 0.528 10 0 ACAERM CO[C@@H]1CC[C@H](N/C=C\C(=O)[O-])C1 308160198 572881337 /nfs/dbraw/zinc/88/13/37/572881337.db2.gz YLKAGCXZIJPFNX-GBSWACPJSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1CNc2c(cn(C)c2C(=O)[O-])N1 75599974 572881447 /nfs/dbraw/zinc/88/14/47/572881447.db2.gz GPPPMSHBTBXICT-RXMQYKEDSA-N -1 0 195.222 0.949 10 0 ACAERM C[C@H]1CN(C)c2c[nH]c(C(=O)[O-])c2N1 75598819 572881491 /nfs/dbraw/zinc/88/14/91/572881491.db2.gz JCZMYKMPPMCNCB-YFKPBYRVSA-N -1 0 195.222 0.963 10 0 ACAERM CCOC(=O)C=C([O-])c1ccc(N)o1 75599624 572881537 /nfs/dbraw/zinc/88/15/37/572881537.db2.gz FTGRTVBNLBNEHB-UHFFFAOYSA-N -1 0 197.190 0.998 10 0 ACAERM C[C@H]1CNc2cc(C(=O)[O-])n(C)c2N1 75599885 572881596 /nfs/dbraw/zinc/88/15/96/572881596.db2.gz DLLZCYYICFGFAT-YFKPBYRVSA-N -1 0 195.222 0.949 10 0 ACAERM Cn1c(C(=O)[O-])cc2c1OCC(=O)N2 75599654 572881669 /nfs/dbraw/zinc/88/16/69/572881669.db2.gz ITCNQRVLEOOBAB-UHFFFAOYSA-N -1 0 196.162 0.054 10 0 ACAERM CCO[N-]C(=O)[C@H](C1CC1)[NH+](C)C 308158671 572881726 /nfs/dbraw/zinc/88/17/26/572881726.db2.gz CICZVOVGVBGDBQ-QMMMGPOBSA-N -1 0 186.255 0.394 10 0 ACAERM CO[C@@H]1CC[C@@H](N/C=C\C(=O)[O-])C1 308160199 572881758 /nfs/dbraw/zinc/88/17/58/572881758.db2.gz YLKAGCXZIJPFNX-ILFIBXKGSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1CNc2c[nH]c(C(=O)[O-])c2N1 75598399 572881762 /nfs/dbraw/zinc/88/17/62/572881762.db2.gz NOOFRYALFQUSDP-SCSAIBSYSA-N -1 0 181.195 0.939 10 0 ACAERM C[C@H]1CN(C)c2c(c[nH]c2C(=O)[O-])N1 75598810 572881795 /nfs/dbraw/zinc/88/17/95/572881795.db2.gz NEBBUWJHZSKJAV-YFKPBYRVSA-N -1 0 195.222 0.963 10 0 ACAERM COc1cccc(CCO)c1C(=O)[O-] 75598966 572881861 /nfs/dbraw/zinc/88/18/61/572881861.db2.gz VXEFYJGRBQIFMQ-UHFFFAOYSA-N -1 0 196.202 0.928 10 0 ACAERM Cc1c(C(=O)[O-])c(C[C@H](C)O)nn1C 75600447 572882971 /nfs/dbraw/zinc/88/29/71/572882971.db2.gz KJWRAEJYXVZJLJ-YFKPBYRVSA-N -1 0 198.222 0.350 10 0 ACAERM CCO[N-]C(=O)C(=O)C(F)(F)F 308165725 572883388 /nfs/dbraw/zinc/88/33/88/572883388.db2.gz UPZYGAYLGHMCPF-UHFFFAOYSA-N -1 0 185.101 0.186 10 0 ACAERM C[C@@]1(CN/C=C/C(=O)[O-])CCCO1 235392020 572887363 /nfs/dbraw/zinc/88/73/63/572887363.db2.gz DZGJCIGBMKKIFK-SGRBOOSSSA-N -1 0 185.223 0.743 10 0 ACAERM O=C([O-])/C=C\CNC(=O)C1CC1 307969816 572887394 /nfs/dbraw/zinc/88/73/94/572887394.db2.gz WIUHFQVHHXHAAH-UPHRSURJSA-N -1 0 169.180 0.153 10 0 ACAERM Cc1c(C(=O)[O-])c(C[C@@H](C)O)nn1C 75600445 572883790 /nfs/dbraw/zinc/88/37/90/572883790.db2.gz KJWRAEJYXVZJLJ-RXMQYKEDSA-N -1 0 198.222 0.350 10 0 ACAERM CCC(=O)c1cc(C(=O)[O-])n[nH]1 77598045 572883914 /nfs/dbraw/zinc/88/39/14/572883914.db2.gz XMSCGUKTOCISRW-UHFFFAOYSA-N -1 0 168.152 0.701 10 0 ACAERM O=C([O-])/C=C\CNC(=O)C(F)F 307969044 572883952 /nfs/dbraw/zinc/88/39/52/572883952.db2.gz VRZZEIGJOWUXNC-UPHRSURJSA-N -1 0 179.122 0.009 10 0 ACAERM CCOC(=O)C1N=CC(C(=O)O)=C1[O-] 75601045 572883984 /nfs/dbraw/zinc/88/39/84/572883984.db2.gz DUZGBDWGVPMEAG-UHFFFAOYSA-N -1 0 199.162 0.595 10 0 ACAERM Cc1ccc(C(=O)[O-])c([S@@](C)=O)n1 75601210 572884038 /nfs/dbraw/zinc/88/40/38/572884038.db2.gz RCTRGLCKPSHGJJ-ZDUSSCGKSA-N -1 0 199.231 0.826 10 0 ACAERM O=C([O-])/C=C\NC[C@@H]1CC[C@H](O)C1 308165079 572884143 /nfs/dbraw/zinc/88/41/43/572884143.db2.gz QJJUJYWFQRTEMZ-WLFSLNMXSA-N -1 0 185.223 0.335 10 0 ACAERM Cc1ccc(C(=O)[O-])c([S@](C)=O)n1 75601209 572884157 /nfs/dbraw/zinc/88/41/57/572884157.db2.gz RCTRGLCKPSHGJJ-CYBMUJFWSA-N -1 0 199.231 0.826 10 0 ACAERM CO[N-]C(=O)C(=O)OC(C)(C)C 307970412 572887415 /nfs/dbraw/zinc/88/74/15/572887415.db2.gz GSKGDSNUUBWGIW-UHFFFAOYSA-N -1 0 175.184 0.006 10 0 ACAERM CC(C)C(=O)c1cc(C(=O)[O-])n[nH]1 77598048 572884356 /nfs/dbraw/zinc/88/43/56/572884356.db2.gz HUIQVPDIISXDQI-UHFFFAOYSA-N -1 0 182.179 0.947 10 0 ACAERM O=C([O-])/C=C\NC[C@@H]1CC[C@@H](O)C1 308165078 572884542 /nfs/dbraw/zinc/88/45/42/572884542.db2.gz QJJUJYWFQRTEMZ-PYWFFMSPSA-N -1 0 185.223 0.335 10 0 ACAERM CC[C@]1(C)OC(=O)C(C(=O)[O-])=C1N 196577462 572884615 /nfs/dbraw/zinc/88/46/15/572884615.db2.gz FPFWNPSJFOKQOZ-QMMMGPOBSA-N -1 0 185.179 0.009 10 0 ACAERM CCn1c(C(=O)[O-])cnc1COC 77601010 572884703 /nfs/dbraw/zinc/88/47/03/572884703.db2.gz OMAPZDIMEAXSLG-UHFFFAOYSA-N -1 0 184.195 0.748 10 0 ACAERM COC(=O)c1[nH]c(C(=O)[O-])cc1OC 75601043 572884717 /nfs/dbraw/zinc/88/47/17/572884717.db2.gz GSENFASHYXXJCA-UHFFFAOYSA-N -1 0 199.162 0.508 10 0 ACAERM C[C@]1(C(=O)[O-])CCCCN1O 196570892 572884771 /nfs/dbraw/zinc/88/47/71/572884771.db2.gz ZTPHRIMEYLNPFS-SSDOTTSWSA-N -1 0 159.185 0.705 10 0 ACAERM CC[C@@]1(C)OC(=O)C(C(=O)[O-])=C1N 196577451 572884961 /nfs/dbraw/zinc/88/49/61/572884961.db2.gz FPFWNPSJFOKQOZ-MRVPVSSYSA-N -1 0 185.179 0.009 10 0 ACAERM C[C@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC=CC1 713614577 572885040 /nfs/dbraw/zinc/88/50/40/572885040.db2.gz AZYPJIAVONNQJJ-XCBNKYQSSA-N -1 0 195.218 0.496 10 0 ACAERM CC/C=C(\OC(C)=O)C(=O)[O-] 116671333 572885163 /nfs/dbraw/zinc/88/51/63/572885163.db2.gz CZXLHWZAUAUBQM-XQRVVYSFSA-N -1 0 158.153 0.928 10 0 ACAERM C[C@]1(C(=O)[O-])C[C@H]1C(=O)N1CC=CC1 713614578 572885453 /nfs/dbraw/zinc/88/54/53/572885453.db2.gz AZYPJIAVONNQJJ-XVKPBYJWSA-N -1 0 195.218 0.496 10 0 ACAERM CC(=O)C(C(=O)NC(C)C)=C(C)[O-] 308166262 572885512 /nfs/dbraw/zinc/88/55/12/572885512.db2.gz XTASNCSTCUSKTC-UHFFFAOYSA-N -1 0 185.223 0.305 10 0 ACAERM CC(C)(C)[C@@H](O)COCC(=O)[O-] 307968164 572885734 /nfs/dbraw/zinc/88/57/34/572885734.db2.gz UMBZOEXMNNHWQO-LURJTMIESA-N -1 0 176.212 0.495 10 0 ACAERM O=C([O-])c1c[nH]nc1Cc1cc[nH]n1 75620142 572885817 /nfs/dbraw/zinc/88/58/17/572885817.db2.gz NPVZFOSAUUFCSO-UHFFFAOYSA-N -1 0 192.178 0.422 10 0 ACAERM O=C([O-])c1nc[nH]c1-c1ncco1 75621060 572885855 /nfs/dbraw/zinc/88/58/55/572885855.db2.gz IFAFVCJOEISSCT-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM O=C([O-])c1nc[nH]c1-c1cnoc1 75621031 572885933 /nfs/dbraw/zinc/88/59/33/572885933.db2.gz ZPGDTSWFIXRNET-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM Cc1oncc1-c1n[nH]nc1C(=O)[O-] 75613942 572886029 /nfs/dbraw/zinc/88/60/29/572886029.db2.gz OUPWCXBCSGTMTD-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1ncco1 75614117 572886165 /nfs/dbraw/zinc/88/61/65/572886165.db2.gz HXXJEIGIIYQNTO-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM O=C([O-])[C@@H]1C[C@H](F)[C@H](O[N+](=O)[O-])C1 118829750 572886174 /nfs/dbraw/zinc/88/61/74/572886174.db2.gz NLHXJJIHGVVPIP-MROZADKFSA-N -1 0 193.130 0.396 10 0 ACAERM O=C([O-])c1nc[nH]c1-c1ccon1 75621020 572886189 /nfs/dbraw/zinc/88/61/89/572886189.db2.gz UAXOJFUAWQNULN-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM CSCC(=O)[N-]O[C@@H]1CCOC1 308167315 572886216 /nfs/dbraw/zinc/88/62/16/572886216.db2.gz VFRCBDJJTVIBJQ-ZCFIWIBFSA-N -1 0 191.252 0.186 10 0 ACAERM Cc1ncc(-c2n[nH]nc2C(=O)[O-])o1 75614133 572886229 /nfs/dbraw/zinc/88/62/29/572886229.db2.gz QSOVTHPMMBGVKR-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1c[nH]nc1Cc1cn[nH]c1 75620100 572886290 /nfs/dbraw/zinc/88/62/90/572886290.db2.gz KEHVARBYEATOBX-UHFFFAOYSA-N -1 0 192.178 0.422 10 0 ACAERM O=C([O-])c1c[nH]nc1Cc1ncco1 75620123 572886313 /nfs/dbraw/zinc/88/63/13/572886313.db2.gz ZXMIFWTZSCJNFP-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM O=C([O-])CCCSC1COC1 86194750 572886839 /nfs/dbraw/zinc/88/68/39/572886839.db2.gz DWKCYBRZPXWZRY-UHFFFAOYSA-N -1 0 176.237 0.983 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCCN1O 196570905 572886892 /nfs/dbraw/zinc/88/68/92/572886892.db2.gz ZTPHRIMEYLNPFS-ZETCQYMHSA-N -1 0 159.185 0.705 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1ncsn1 75614173 572886910 /nfs/dbraw/zinc/88/69/10/572886910.db2.gz XBLMEYBWQODQSD-UHFFFAOYSA-N -1 0 197.179 0.021 10 0 ACAERM Cc1coc(-c2n[nH]nc2C(=O)[O-])n1 75614128 572887307 /nfs/dbraw/zinc/88/73/07/572887307.db2.gz YCDPDQXCEWVNEV-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1c[nH]nc1Cc1cnoc1 75620093 572887356 /nfs/dbraw/zinc/88/73/56/572887356.db2.gz FGOSLLOPXNYAIY-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM Cc1nocc1-c1n[nH]nc1C(=O)[O-] 75613944 572887486 /nfs/dbraw/zinc/88/74/86/572887486.db2.gz WGVWGHVSTNLNML-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1c[nH]nc1Cc1ccon1 75620086 572887649 /nfs/dbraw/zinc/88/76/49/572887649.db2.gz OSWHWFAWATXYBP-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM CC(=O)c1c(C(=O)[O-])cnn1C 75620275 572887829 /nfs/dbraw/zinc/88/78/29/572887829.db2.gz CRBSGUVUFQLJOL-UHFFFAOYSA-N -1 0 168.152 0.321 10 0 ACAERM O=C([O-])c1c[nH]nc1Cc1cnco1 75620176 572887950 /nfs/dbraw/zinc/88/79/50/572887950.db2.gz QCSMPHHWMLRSSF-UHFFFAOYSA-N -1 0 193.162 0.687 10 0 ACAERM CC(C)C[C@H]([NH2+]C1COC1)C(=O)[O-] 86196665 572888147 /nfs/dbraw/zinc/88/81/47/572888147.db2.gz ARIWDFWLQQGNPW-QMMMGPOBSA-N -1 0 187.239 0.474 10 0 ACAERM CC(C)[C@H]([NH2+]C1COC1)C(=O)[O-] 86196662 572888176 /nfs/dbraw/zinc/88/81/76/572888176.db2.gz ZFRSKEKUPSRMPV-ZETCQYMHSA-N -1 0 173.212 0.084 10 0 ACAERM Cc1cnc(-c2n[nH]nc2C(=O)[O-])o1 75614125 572888256 /nfs/dbraw/zinc/88/82/56/572888256.db2.gz TVEUWVGICXFXLK-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1[nH]cnc1-c1n[nH]nc1C(=O)[O-] 75614060 572888272 /nfs/dbraw/zinc/88/82/72/572888272.db2.gz BOTVWIDHUIAFLO-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM CC(C)[C@@H]([NH2+]C1COC1)C(=O)[O-] 86196663 572888328 /nfs/dbraw/zinc/88/83/28/572888328.db2.gz ZFRSKEKUPSRMPV-SSDOTTSWSA-N -1 0 173.212 0.084 10 0 ACAERM Cc1n[nH]cc1-c1[nH]cnc1C(=O)[O-] 75621043 572888420 /nfs/dbraw/zinc/88/84/20/572888420.db2.gz KWYUSTKFZWXFFU-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])/C=C/CNC(=O)C1CC1 307969815 572888744 /nfs/dbraw/zinc/88/87/44/572888744.db2.gz WIUHFQVHHXHAAH-OWOJBTEDSA-N -1 0 169.180 0.153 10 0 ACAERM Cn1cc(-c2[nH]cnc2C(=O)[O-])cn1 75621039 572888816 /nfs/dbraw/zinc/88/88/16/572888816.db2.gz CAHWBNCBMCGIQF-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cc1cc(-c2n[nH]nc2C(=O)[O-])n[nH]1 75614419 572888920 /nfs/dbraw/zinc/88/89/20/572888920.db2.gz CGCPXCMMJSOLLP-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM CCNC(=O)c1cccn1CC(=O)[O-] 86206650 572889111 /nfs/dbraw/zinc/88/91/11/572889111.db2.gz ONHHYVVEBPOEII-UHFFFAOYSA-N -1 0 196.206 0.322 10 0 ACAERM Cc1cc(-c2n[nH]nc2C(=O)[O-])c[nH]1 75614277 572889174 /nfs/dbraw/zinc/88/91/74/572889174.db2.gz JDTXOTFCKGXMHU-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1ncns1 75614176 572889179 /nfs/dbraw/zinc/88/91/79/572889179.db2.gz FESSHZUMGMOJAS-UHFFFAOYSA-N -1 0 197.179 0.021 10 0 ACAERM CCc1[nH]nc(C(C)=O)c1C(=O)[O-] 75619426 572889302 /nfs/dbraw/zinc/88/93/02/572889302.db2.gz WGYKUOIJTLOSDU-UHFFFAOYSA-N -1 0 182.179 0.873 10 0 ACAERM CC(C)C[C@@H]([NH2+]C1COC1)C(=O)[O-] 86196666 572889317 /nfs/dbraw/zinc/88/93/17/572889317.db2.gz ARIWDFWLQQGNPW-MRVPVSSYSA-N -1 0 187.239 0.474 10 0 ACAERM Cc1ocnc1-c1n[nH]nc1C(=O)[O-] 75614148 572889387 /nfs/dbraw/zinc/88/93/87/572889387.db2.gz FSAHPGSNTXJGOJ-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1c[nH]nc1-c1[nH]cnc1C(=O)[O-] 75621075 572889447 /nfs/dbraw/zinc/88/94/47/572889447.db2.gz KLEBRRPJHQNCDI-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cc1cc(-c2[nH]cnc2C(=O)[O-])n[nH]1 75621082 572889451 /nfs/dbraw/zinc/88/94/51/572889451.db2.gz SPIIMHCZECEQEA-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM O=C([O-])c1nc[nH]c1-c1cc[nH]n1 75621074 572889648 /nfs/dbraw/zinc/88/96/48/572889648.db2.gz QCJDIVFKCMVQQX-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM Cc1c[nH]c(-c2n[nH]nc2C(=O)[O-])n1 75614048 572889998 /nfs/dbraw/zinc/88/99/98/572889998.db2.gz GRGSVZBFFPJHGN-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM CC(=O)c1[n-]nnc1-c1nc(C)no1 75615310 572889788 /nfs/dbraw/zinc/88/97/88/572889788.db2.gz JZQPIVKIZNREKN-UHFFFAOYSA-N -1 0 193.166 0.366 10 0 ACAERM O=C([O-])[C@H]1C[C@@H](F)[C@H](O[N+](=O)[O-])C1 118829747 572889841 /nfs/dbraw/zinc/88/98/41/572889841.db2.gz NLHXJJIHGVVPIP-VPENINKCSA-N -1 0 193.130 0.396 10 0 ACAERM Cc1nc(-c2noc(C(=O)[O-])n2)c[nH]1 75623746 572890521 /nfs/dbraw/zinc/89/05/21/572890521.db2.gz UVHBILCDVCRHDM-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1occc1N1CC[C@@H](O)C1 75624502 572890309 /nfs/dbraw/zinc/89/03/09/572890309.db2.gz QPFHANWGUCRKJC-ZCFIWIBFSA-N -1 0 197.190 0.549 10 0 ACAERM O=C1CNc2cc(C(=O)[O-])sc2N1 75591420 572890363 /nfs/dbraw/zinc/89/03/63/572890363.db2.gz XOTQSRCDAISWLX-UHFFFAOYSA-N -1 0 198.203 0.810 10 0 ACAERM CCn1[nH]nc2cc(C(=O)[O-])nc1-2 75589723 572891524 /nfs/dbraw/zinc/89/15/24/572891524.db2.gz MULFIUVFZDFHQT-UHFFFAOYSA-N -1 0 180.167 0.478 10 0 ACAERM Cc1ocnc1-c1noc(C(=O)[O-])n1 75623801 572890410 /nfs/dbraw/zinc/89/04/10/572890410.db2.gz DWUWYSTWOHBDDY-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM C[C@@H]1Oc2oc(C(=O)[O-])cc2NC1=O 75593152 572890440 /nfs/dbraw/zinc/89/04/40/572890440.db2.gz ZPELZDOWJMJZTR-VKHMYHEASA-N -1 0 197.146 0.697 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)NCCF 307979076 572890456 /nfs/dbraw/zinc/89/04/56/572890456.db2.gz BFANGZPBXMFZDB-WAYWQWQTSA-N -1 0 189.186 0.493 10 0 ACAERM Cn1nccc1-c1noc(C(=O)[O-])n1 75623688 572890461 /nfs/dbraw/zinc/89/04/61/572890461.db2.gz HLNCVUDLWMFUAF-UHFFFAOYSA-N -1 0 194.150 0.168 10 0 ACAERM O=C1CNc2oc(C(=O)[O-])cc2N1 75593362 572890480 /nfs/dbraw/zinc/89/04/80/572890480.db2.gz IJXUPMHTSVCING-UHFFFAOYSA-N -1 0 182.135 0.342 10 0 ACAERM O=C([O-])c1nc(-c2ncns2)no1 75623823 572890570 /nfs/dbraw/zinc/89/05/70/572890570.db2.gz TXFKLKSMZKZOME-UHFFFAOYSA-N -1 0 198.163 0.286 10 0 ACAERM Cn1nnc2cc(C(=O)[O-])sc21 75590608 572890652 /nfs/dbraw/zinc/89/06/52/572890652.db2.gz OQTVSCBDDJNOKI-UHFFFAOYSA-N -1 0 183.192 0.728 10 0 ACAERM Cc1cnn(CCOCC(=O)[O-])c1 308168646 572890658 /nfs/dbraw/zinc/89/06/58/572890658.db2.gz BSNNZBRXTGBANR-UHFFFAOYSA-N -1 0 184.195 0.293 10 0 ACAERM CN1CCNc2cc(C(=O)[O-])oc21 75594642 572890728 /nfs/dbraw/zinc/89/07/28/572890728.db2.gz KWFNMWUZZBPZOT-UHFFFAOYSA-N -1 0 182.179 0.840 10 0 ACAERM CC[C@H](C)O[N-]C(=O)C1COC1 307978594 572890767 /nfs/dbraw/zinc/89/07/67/572890767.db2.gz NFFXYHRPHUBTKD-LURJTMIESA-N -1 0 173.212 0.479 10 0 ACAERM O=C([O-])c1occ2c1NCCN2 75594556 572890789 /nfs/dbraw/zinc/89/07/89/572890789.db2.gz MXYFNLRHMXOKBH-UHFFFAOYSA-N -1 0 168.152 0.815 10 0 ACAERM O=C1CNc2cc(C(=O)[O-])oc2N1 75593224 572890809 /nfs/dbraw/zinc/89/08/09/572890809.db2.gz FUUQGETZOKTTKQ-UHFFFAOYSA-N -1 0 182.135 0.342 10 0 ACAERM C[C@@H]1Nc2cc(C(=O)[O-])oc2NC1=O 75593216 572890829 /nfs/dbraw/zinc/89/08/29/572890829.db2.gz XWDVPQIGWPGONS-VKHMYHEASA-N -1 0 196.162 0.730 10 0 ACAERM Cc1cc(-c2noc(C(=O)[O-])n2)[nH]n1 75624033 572890840 /nfs/dbraw/zinc/89/08/40/572890840.db2.gz ACTYFPXTOUUBJJ-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1occc1N1CC[C@H](O)C1 75624500 572890859 /nfs/dbraw/zinc/89/08/59/572890859.db2.gz QPFHANWGUCRKJC-LURJTMIESA-N -1 0 197.190 0.549 10 0 ACAERM Cc1coc(-c2noc(C(=O)[O-])n2)n1 75623789 572890906 /nfs/dbraw/zinc/89/09/06/572890906.db2.gz JPDBTQRZDPXZDN-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM O=C1COc2oc(C(=O)[O-])cc2N1 75593168 572890986 /nfs/dbraw/zinc/89/09/86/572890986.db2.gz UZIXBSXCRLBIKH-UHFFFAOYSA-N -1 0 183.119 0.309 10 0 ACAERM Cc1[nH]cnc1-c1noc(C(=O)[O-])n1 75623749 572891048 /nfs/dbraw/zinc/89/10/48/572891048.db2.gz NNSQINZKBMXPQD-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1c[nH]c(-c2noc(C(=O)[O-])n2)n1 75623740 572891140 /nfs/dbraw/zinc/89/11/40/572891140.db2.gz HZMCEFLLAUVCDH-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM CN1CC(=O)Nc2cc(C(=O)[O-])oc21 75593535 572891148 /nfs/dbraw/zinc/89/11/48/572891148.db2.gz YPQDFUVHIMWXLM-UHFFFAOYSA-N -1 0 196.162 0.366 10 0 ACAERM C[C@@H]1Oc2cc(C(=O)[O-])oc2NC1=O 75593194 572891225 /nfs/dbraw/zinc/89/12/25/572891225.db2.gz CBILXGBHTHGWHD-VKHMYHEASA-N -1 0 197.146 0.697 10 0 ACAERM CC[C@@H](C)CS(=O)(=O)CC(=O)[O-] 50424674 572891261 /nfs/dbraw/zinc/89/12/61/572891261.db2.gz DIFAHBLBCVGIDV-ZCFIWIBFSA-N -1 0 194.252 0.532 10 0 ACAERM C[C@H]1Oc2oc(C(=O)[O-])cc2NC1=O 75593150 572891277 /nfs/dbraw/zinc/89/12/77/572891277.db2.gz ZPELZDOWJMJZTR-GSVOUGTGSA-N -1 0 197.146 0.697 10 0 ACAERM CN1CCNc2c1coc2C(=O)[O-] 75594924 572891282 /nfs/dbraw/zinc/89/12/82/572891282.db2.gz WJKFGAPHLOCGMK-UHFFFAOYSA-N -1 0 182.179 0.840 10 0 ACAERM CC[C@H](CN/C=C\C(=O)[O-])OC 308171392 572891311 /nfs/dbraw/zinc/89/13/11/572891311.db2.gz WXRCNAKOHMKAJM-IQXGSHKSSA-N -1 0 173.212 0.599 10 0 ACAERM CCCn1[nH]nc2cc(C(=O)[O-])nc1-2 75589731 572891343 /nfs/dbraw/zinc/89/13/43/572891343.db2.gz KRODLYUKQWQTQA-UHFFFAOYSA-N -1 0 194.194 0.868 10 0 ACAERM CCC[C@@](O)(C1CC1)S(=O)(=O)[O-] 308171356 572891353 /nfs/dbraw/zinc/89/13/53/572891353.db2.gz CMKAYNADYHZWFK-ZETCQYMHSA-N -1 0 194.252 0.773 10 0 ACAERM CN1CCOc2cc(C(=O)[O-])oc21 75593724 572891950 /nfs/dbraw/zinc/89/19/50/572891950.db2.gz LTAXLOMFWMLMBE-UHFFFAOYSA-N -1 0 183.163 0.806 10 0 ACAERM O=C1COc2cc(C(=O)[O-])oc2N1 75593210 572891575 /nfs/dbraw/zinc/89/15/75/572891575.db2.gz TXAYGPPNPICSQK-UHFFFAOYSA-N -1 0 183.119 0.309 10 0 ACAERM CC[C@@H](Cc1cnnn1C)C(=O)[O-] 714367839 572891589 /nfs/dbraw/zinc/89/15/89/572891589.db2.gz WAORXBAZUXALRF-LURJTMIESA-N -1 0 183.211 0.468 10 0 ACAERM Cc1ncc(-c2noc(C(=O)[O-])n2)o1 75623795 572891700 /nfs/dbraw/zinc/89/17/00/572891700.db2.gz GEZPHVLFBJIKLQ-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Cc1noc(-c2noc(C(=O)[O-])n2)n1 75623810 572891744 /nfs/dbraw/zinc/89/17/44/572891744.db2.gz ZWYOWPNUBPJBTN-UHFFFAOYSA-N -1 0 196.122 0.126 10 0 ACAERM O=C([O-])c1nc(-c2ncco2)no1 75623786 572891799 /nfs/dbraw/zinc/89/17/99/572891799.db2.gz LCRGMVVGPWVNFQ-UHFFFAOYSA-N -1 0 181.107 0.423 10 0 ACAERM C[C@H](O)CCCN/C=C\C(=O)[O-] 307978865 572891912 /nfs/dbraw/zinc/89/19/12/572891912.db2.gz LMYGQCZEZOPSIB-NGAMADIESA-N -1 0 173.212 0.335 10 0 ACAERM Cc1ncoc1-c1noc(C(=O)[O-])n1 75623798 572892268 /nfs/dbraw/zinc/89/22/68/572892268.db2.gz TXHHITORDUAALZ-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CN(C)c1nc(N)c(C(=O)[O-])s1 75624393 572892295 /nfs/dbraw/zinc/89/22/95/572892295.db2.gz MONMNJCYNNQXMQ-UHFFFAOYSA-N -1 0 187.224 0.490 10 0 ACAERM Cc1nc(-c2noc(C(=O)[O-])n2)no1 75623812 572892353 /nfs/dbraw/zinc/89/23/53/572892353.db2.gz HKMDFMOPWLMLNI-UHFFFAOYSA-N -1 0 196.122 0.126 10 0 ACAERM O=C([O-])c1nc(-c2cnsc2)no1 75623839 572892382 /nfs/dbraw/zinc/89/23/82/572892382.db2.gz FCEZTLHSSOZKNW-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM C[C@@H]1Nc2oc(C(=O)[O-])cc2NC1=O 75593351 572892393 /nfs/dbraw/zinc/89/23/93/572892393.db2.gz NBEDTRDLUNNPGM-VKHMYHEASA-N -1 0 196.162 0.730 10 0 ACAERM CN1CCOc2oc(C(=O)[O-])cc21 75593709 572892449 /nfs/dbraw/zinc/89/24/49/572892449.db2.gz WWTPBMCPTGOOEQ-UHFFFAOYSA-N -1 0 183.163 0.806 10 0 ACAERM Cc1cnc(-c2noc(C(=O)[O-])n2)o1 75623788 572892461 /nfs/dbraw/zinc/89/24/61/572892461.db2.gz FFWBRKPCIMLYHN-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM Cn1cnc(-c2noc(C(=O)[O-])n2)c1 75623733 572892486 /nfs/dbraw/zinc/89/24/86/572892486.db2.gz SDCVYXVCSIRVPZ-UHFFFAOYSA-N -1 0 194.150 0.168 10 0 ACAERM Cn1nnc2c1cc(C(=O)[O-])n2C 75589842 572892553 /nfs/dbraw/zinc/89/25/53/572892553.db2.gz ASKHNQAIYBXULG-UHFFFAOYSA-N -1 0 180.167 0.005 10 0 ACAERM Cn1cccc1-c1noc(C(=O)[O-])n1 75623906 572892558 /nfs/dbraw/zinc/89/25/58/572892558.db2.gz GCQFUWLYUPALDU-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM O=C([O-])/C=C\NCc1ccno1 307978856 572892588 /nfs/dbraw/zinc/89/25/88/572892588.db2.gz LLSRDBGNXFQDHL-IHWYPQMZSA-N -1 0 168.152 0.363 10 0 ACAERM O=C([O-])c1nc(-c2ccns2)no1 75623840 572892611 /nfs/dbraw/zinc/89/26/11/572892611.db2.gz JHQLBKIJTWBLEN-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM O=C([O-])c1nc(-c2ccsn2)no1 75623836 572892646 /nfs/dbraw/zinc/89/26/46/572892646.db2.gz YZBKNLDKZUPYDY-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM Cc1nnc(-c2noc(C(=O)[O-])n2)o1 75623814 572892688 /nfs/dbraw/zinc/89/26/88/572892688.db2.gz GGEWBSZWLXZIGX-UHFFFAOYSA-N -1 0 196.122 0.126 10 0 ACAERM O=C([O-])c1nc(-c2ncsn2)no1 75623821 572892726 /nfs/dbraw/zinc/89/27/26/572892726.db2.gz ZJTADXCJJCLKDY-UHFFFAOYSA-N -1 0 198.163 0.286 10 0 ACAERM CC[C@H](Cc1cnnn1C)C(=O)[O-] 714367840 572892772 /nfs/dbraw/zinc/89/27/72/572892772.db2.gz WAORXBAZUXALRF-ZCFIWIBFSA-N -1 0 183.211 0.468 10 0 ACAERM CC[C@@H](CN/C=C/C(=O)[O-])OC 308171394 572892793 /nfs/dbraw/zinc/89/27/93/572892793.db2.gz WXRCNAKOHMKAJM-KPJROHGDSA-N -1 0 173.212 0.599 10 0 ACAERM CN1CC(=O)Nc2oc(C(=O)[O-])cc21 75593494 572892821 /nfs/dbraw/zinc/89/28/21/572892821.db2.gz BUDNHPMXYPPSCO-UHFFFAOYSA-N -1 0 196.162 0.366 10 0 ACAERM Cc1nonc1-c1noc(C(=O)[O-])n1 75623817 572892823 /nfs/dbraw/zinc/89/28/23/572892823.db2.gz UCQJQSLOABFYKX-UHFFFAOYSA-N -1 0 196.122 0.126 10 0 ACAERM C[C@H]1Nc2cc(C(=O)[O-])oc2NC1=O 75593215 572892836 /nfs/dbraw/zinc/89/28/36/572892836.db2.gz XWDVPQIGWPGONS-GSVOUGTGSA-N -1 0 196.162 0.730 10 0 ACAERM CCc1nc(CCC(=O)[O-])cn1C 71494002 572893090 /nfs/dbraw/zinc/89/30/90/572893090.db2.gz MTUCVHRHZOKIKT-UHFFFAOYSA-N -1 0 182.223 1.000 10 0 ACAERM O=C([O-])c1cc2c(o1)NCCN2 75593839 572892986 /nfs/dbraw/zinc/89/29/86/572892986.db2.gz UAYQMFYPYLHMCS-UHFFFAOYSA-N -1 0 168.152 0.815 10 0 ACAERM CN1CCNc2oc(C(=O)[O-])cc21 75594813 572893021 /nfs/dbraw/zinc/89/30/21/572893021.db2.gz VLFOIOONAFGWHY-UHFFFAOYSA-N -1 0 182.179 0.840 10 0 ACAERM CN1CCNc2coc(C(=O)[O-])c21 75594917 572893168 /nfs/dbraw/zinc/89/31/68/572893168.db2.gz WZUKQJZKYKNFMP-UHFFFAOYSA-N -1 0 182.179 0.840 10 0 ACAERM O=C([O-])c1cc2c(o1)NCCO2 75593815 572893194 /nfs/dbraw/zinc/89/31/94/572893194.db2.gz PTJKRWKVHJXZBB-UHFFFAOYSA-N -1 0 169.136 0.782 10 0 ACAERM O=C1CSc2c[nH]c(C(=O)[O-])c2N1 75597387 572895317 /nfs/dbraw/zinc/89/53/17/572895317.db2.gz OUUKQFLQLPBLDQ-UHFFFAOYSA-N -1 0 198.203 0.757 10 0 ACAERM O=C([O-])COCCC1CCOCC1 308171706 572893366 /nfs/dbraw/zinc/89/33/66/572893366.db2.gz BRWIOTRIJPNLMV-UHFFFAOYSA-N -1 0 188.223 0.904 10 0 ACAERM C[C@H]1CNc2cc(C(=O)[O-])[nH]c2O1 75597636 572893371 /nfs/dbraw/zinc/89/33/71/572893371.db2.gz YBULUQBPIOXEAQ-BYPYZUCNSA-N -1 0 182.179 0.906 10 0 ACAERM O=C1COc2[nH]c(C(=O)[O-])cc2N1 75597074 572893457 /nfs/dbraw/zinc/89/34/57/572893457.db2.gz SGZSHBGKNZXGKJ-UHFFFAOYSA-N -1 0 182.135 0.044 10 0 ACAERM CN1CCOc2[nH]c(C(=O)[O-])cc21 75597610 572893507 /nfs/dbraw/zinc/89/35/07/572893507.db2.gz WOJFFSGJAWKKDC-UHFFFAOYSA-N -1 0 182.179 0.542 10 0 ACAERM C[C@@H]1CN(C)c2cc(C(=O)[O-])[nH]c2O1 75597594 572893527 /nfs/dbraw/zinc/89/35/27/572893527.db2.gz APAIIVPSWYQDMW-RXMQYKEDSA-N -1 0 196.206 0.930 10 0 ACAERM C[C@H](OCCCCC(N)=O)C(=O)[O-] 308171429 572893652 /nfs/dbraw/zinc/89/36/52/572893652.db2.gz CNZUTGKHTPNAJX-LURJTMIESA-N -1 0 189.211 0.132 10 0 ACAERM CCC1(C(=O)NOCC(=O)[O-])CC1 308163065 572893747 /nfs/dbraw/zinc/89/37/47/572893747.db2.gz XUHNEBSSRNHBCS-UHFFFAOYSA-N -1 0 187.195 0.309 10 0 ACAERM C[C@H]1CN(C)c2cc(C(=O)[O-])[nH]c2O1 75597597 572893762 /nfs/dbraw/zinc/89/37/62/572893762.db2.gz APAIIVPSWYQDMW-YFKPBYRVSA-N -1 0 196.206 0.930 10 0 ACAERM C[C@H]1Nc2cc(C(=O)[O-])[nH]c2NC1=O 75597138 572893841 /nfs/dbraw/zinc/89/38/41/572893841.db2.gz DHVJVLPNFPSAQS-GSVOUGTGSA-N -1 0 195.178 0.465 10 0 ACAERM C[C@H]1Oc2cc(C(=O)[O-])[nH]c2NC1=O 75597110 572895347 /nfs/dbraw/zinc/89/53/47/572895347.db2.gz XGLSHNDNODETLW-GSVOUGTGSA-N -1 0 196.162 0.432 10 0 ACAERM CC(C)CS(=O)(=O)/C=C\C(=O)[O-] 307973263 572894027 /nfs/dbraw/zinc/89/40/27/572894027.db2.gz BQMQZHIKYVQKCV-ARJAWSKDSA-N -1 0 192.236 0.656 10 0 ACAERM O=C([O-])c1cc2c([nH]1)OCCN2 75597657 572894086 /nfs/dbraw/zinc/89/40/86/572894086.db2.gz IYALQWMMEQCLHJ-UHFFFAOYSA-N -1 0 168.152 0.517 10 0 ACAERM O=C1CSc2cc(C(=O)[O-])[nH]c2N1 75597096 572894313 /nfs/dbraw/zinc/89/43/13/572894313.db2.gz YLDODWOQHLAWEX-UHFFFAOYSA-N -1 0 198.203 0.757 10 0 ACAERM C[C@@H]1Oc2cc(C(=O)[O-])[nH]c2NC1=O 75597111 572894449 /nfs/dbraw/zinc/89/44/49/572894449.db2.gz XGLSHNDNODETLW-VKHMYHEASA-N -1 0 196.162 0.432 10 0 ACAERM C[C@@H]1Nc2cc(C(=O)[O-])[nH]c2NC1=O 75597139 572894479 /nfs/dbraw/zinc/89/44/79/572894479.db2.gz DHVJVLPNFPSAQS-VKHMYHEASA-N -1 0 195.178 0.465 10 0 ACAERM Cn1cc(CCCC(=O)[O-])ccc1=O 75597758 572894493 /nfs/dbraw/zinc/89/44/93/572894493.db2.gz FZOZDNOTSCXOND-UHFFFAOYSA-N -1 0 195.218 0.793 10 0 ACAERM C[C@H]1Nc2[nH]c(C(=O)[O-])cc2NC1=O 75597256 572894624 /nfs/dbraw/zinc/89/46/24/572894624.db2.gz ANFOGOYXUIFYQN-GSVOUGTGSA-N -1 0 195.178 0.465 10 0 ACAERM CC(C)n1cc(/C=C\C(=O)[O-])nn1 308164500 572894877 /nfs/dbraw/zinc/89/48/77/572894877.db2.gz YQQAGDJYYVRUGQ-ARJAWSKDSA-N -1 0 181.195 0.957 10 0 ACAERM O=C([O-])[C@H](CCO)Nc1ccccc1 75597763 572894952 /nfs/dbraw/zinc/89/49/52/572894952.db2.gz ZESLSNKMPQREJK-VIFPVBQESA-N -1 0 195.218 0.934 10 0 ACAERM O=C1CNc2cc(C(=O)[O-])[nH]c2N1 75597151 572895028 /nfs/dbraw/zinc/89/50/28/572895028.db2.gz IWJYIMFHBNZFDB-UHFFFAOYSA-N -1 0 181.151 0.077 10 0 ACAERM C[C@@H]1Nc2[nH]c(C(=O)[O-])cc2NC1=O 75597257 572895074 /nfs/dbraw/zinc/89/50/74/572895074.db2.gz ANFOGOYXUIFYQN-VKHMYHEASA-N -1 0 195.178 0.465 10 0 ACAERM CC[C@H](CO[C@@H]1CCOC1)C(=O)[O-] 308163175 572895201 /nfs/dbraw/zinc/89/52/01/572895201.db2.gz XZEZLPJAXCWWKP-HTQZYQBOSA-N -1 0 188.223 0.903 10 0 ACAERM C[C@@H]1Oc2[nH]c(C(=O)[O-])cc2NC1=O 75597070 572895626 /nfs/dbraw/zinc/89/56/26/572895626.db2.gz ZLQQWGKHCITDKU-VKHMYHEASA-N -1 0 196.162 0.432 10 0 ACAERM O=C1COc2cc(C(=O)[O-])[nH]c2N1 75597119 572895673 /nfs/dbraw/zinc/89/56/73/572895673.db2.gz XLSSMABRHPYIFB-UHFFFAOYSA-N -1 0 182.135 0.044 10 0 ACAERM O=C([O-])[C@@H](CCO)Nc1ccccc1 75597765 572895680 /nfs/dbraw/zinc/89/56/80/572895680.db2.gz ZESLSNKMPQREJK-SECBINFHSA-N -1 0 195.218 0.934 10 0 ACAERM C[C@H]1Oc2[nH]c(C(=O)[O-])cc2NC1=O 75597067 572895720 /nfs/dbraw/zinc/89/57/20/572895720.db2.gz ZLQQWGKHCITDKU-GSVOUGTGSA-N -1 0 196.162 0.432 10 0 ACAERM C[C@@H]1CNc2cc(C(=O)[O-])[nH]c2O1 75597634 572895728 /nfs/dbraw/zinc/89/57/28/572895728.db2.gz YBULUQBPIOXEAQ-SCSAIBSYSA-N -1 0 182.179 0.906 10 0 ACAERM Cn1cccc1C(=O)CC(=O)C(=O)[O-] 75597488 572895739 /nfs/dbraw/zinc/89/57/39/572895739.db2.gz YCVFBTGDZPMDKL-UHFFFAOYSA-N -1 0 195.174 0.252 10 0 ACAERM CC[C@H](CO[C@H]1CCOC1)C(=O)[O-] 308163177 572895836 /nfs/dbraw/zinc/89/58/36/572895836.db2.gz XZEZLPJAXCWWKP-SFYZADRCSA-N -1 0 188.223 0.903 10 0 ACAERM CO[C@@H]1[C@@H](C(=O)[O-])[C@H]1C(F)(F)F 250451506 572895869 /nfs/dbraw/zinc/89/58/69/572895869.db2.gz GEPYEOYQDCCAGY-PZGQECOJSA-N -1 0 184.113 0.894 10 0 ACAERM CO[C@@H]1[C@H](C(=O)[O-])[C@H]1C(F)(F)F 250451505 572895976 /nfs/dbraw/zinc/89/59/76/572895976.db2.gz GEPYEOYQDCCAGY-BXXZVTAOSA-N -1 0 184.113 0.894 10 0 ACAERM Cn1cccc(CCCC(=O)[O-])c1=O 75597753 572896002 /nfs/dbraw/zinc/89/60/02/572896002.db2.gz XGAFXWVICNZOBI-UHFFFAOYSA-N -1 0 195.218 0.793 10 0 ACAERM Cc1c(C(=O)[O-])oc2c1C(=O)COC2 75658446 572896061 /nfs/dbraw/zinc/89/60/61/572896061.db2.gz DFJZFIAMNZBVFQ-UHFFFAOYSA-N -1 0 196.158 0.999 10 0 ACAERM O=C1CSc2[nH]c(C(=O)[O-])cc2N1 75597090 572896078 /nfs/dbraw/zinc/89/60/78/572896078.db2.gz XOQBSHPXKUFLBY-UHFFFAOYSA-N -1 0 198.203 0.757 10 0 ACAERM O=C1CSc2c(c[nH]c2C(=O)[O-])N1 75597384 572896180 /nfs/dbraw/zinc/89/61/80/572896180.db2.gz PQIGVYQKHRTVJP-UHFFFAOYSA-N -1 0 198.203 0.757 10 0 ACAERM CC[C@@H](CO[C@@H]1CCOC1)C(=O)[O-] 308163176 572896195 /nfs/dbraw/zinc/89/61/95/572896195.db2.gz XZEZLPJAXCWWKP-JGVFFNPUSA-N -1 0 188.223 0.903 10 0 ACAERM CC(C)(O)CCn1ccc(C(=O)[O-])n1 86236724 572896221 /nfs/dbraw/zinc/89/62/21/572896221.db2.gz IGZVBRDRNDJFAM-UHFFFAOYSA-N -1 0 198.222 0.742 10 0 ACAERM CC[C@@H](CO[C@H]1CCOC1)C(=O)[O-] 308163178 572896313 /nfs/dbraw/zinc/89/63/13/572896313.db2.gz XZEZLPJAXCWWKP-YUMQZZPRSA-N -1 0 188.223 0.903 10 0 ACAERM C[C@H](C(=O)NCCF)[C@@H](C)C(=O)[O-] 308172609 572896533 /nfs/dbraw/zinc/89/65/33/572896533.db2.gz DBTUTHWMGFRLMN-NTSWFWBYSA-N -1 0 191.202 0.429 10 0 ACAERM CC(C)CO[N-]C(=O)C1(C)COC1 308164408 572896654 /nfs/dbraw/zinc/89/66/54/572896654.db2.gz WUNROAAMFJIZPK-UHFFFAOYSA-N -1 0 187.239 0.727 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)C(=O)NCCF 308172615 572896691 /nfs/dbraw/zinc/89/66/91/572896691.db2.gz DBTUTHWMGFRLMN-WDSKDSINSA-N -1 0 191.202 0.429 10 0 ACAERM CC(C)n1cc(C2(C(=O)[O-])CC2)nn1 214796779 572896719 /nfs/dbraw/zinc/89/67/19/572896719.db2.gz VXXODUWAKILXRY-UHFFFAOYSA-N -1 0 195.222 0.975 10 0 ACAERM CC(C)(O)CCn1nccc1C(=O)[O-] 86236726 572896739 /nfs/dbraw/zinc/89/67/39/572896739.db2.gz AHXJEVSDWGRBOI-UHFFFAOYSA-N -1 0 198.222 0.742 10 0 ACAERM CCn1cc(C2(C(=O)[O-])CCC2)nn1 214796496 572897019 /nfs/dbraw/zinc/89/70/19/572897019.db2.gz OXGVCQGDSSFAMQ-UHFFFAOYSA-N -1 0 195.222 0.804 10 0 ACAERM CC(C)C[C@@H](OC1COC1)C(=O)[O-] 308176024 572897382 /nfs/dbraw/zinc/89/73/82/572897382.db2.gz FGSXVBPSKIOMDX-MRVPVSSYSA-N -1 0 188.223 0.901 10 0 ACAERM CCc1nn[nH]c1C1(C(=O)[O-])CCC1 214796424 572897546 /nfs/dbraw/zinc/89/75/46/572897546.db2.gz BHOKJUSHFXZAJK-UHFFFAOYSA-N -1 0 195.222 0.873 10 0 ACAERM CO[C@@H]1[C@H](C(=O)[O-])[C@H]1C1CC1 250463250 572897852 /nfs/dbraw/zinc/89/78/52/572897852.db2.gz MJFLCQJFXMOGCC-QYNIQEEDSA-N -1 0 156.181 0.742 10 0 ACAERM CCn1nnc(C2(C(=O)[O-])CC2)c1C 214796713 572897919 /nfs/dbraw/zinc/89/79/19/572897919.db2.gz YAHDJSLMXYEANM-UHFFFAOYSA-N -1 0 195.222 0.723 10 0 ACAERM CO[C@H]1[C@@H](C2CC2)[C@H]1C(=O)[O-] 250463255 572898070 /nfs/dbraw/zinc/89/80/70/572898070.db2.gz MJFLCQJFXMOGCC-XVMARJQXSA-N -1 0 156.181 0.742 10 0 ACAERM C[C@H](CCO)S[C@@H](F)C(=O)[O-] 86242715 572898237 /nfs/dbraw/zinc/89/82/37/572898237.db2.gz YEQNXOIHLXOGNM-RFZPGFLSSA-N -1 0 182.216 0.871 10 0 ACAERM COC(=O)CS[C@H](F)C(=O)[O-] 86242416 572898393 /nfs/dbraw/zinc/89/83/93/572898393.db2.gz ZUKHZGFENJAXAV-BYPYZUCNSA-N -1 0 182.172 0.273 10 0 ACAERM COCCCO[C@@H](F)C(=O)[O-] 86241996 572898435 /nfs/dbraw/zinc/89/84/35/572898435.db2.gz VFFZQDINKDDLDL-RXMQYKEDSA-N -1 0 166.148 0.420 10 0 ACAERM CO[C@@H](C)CC(=O)C(F)(F)C(=O)[O-] 308174824 572898445 /nfs/dbraw/zinc/89/84/45/572898445.db2.gz DWOWZNLZLRNFCM-BYPYZUCNSA-N -1 0 196.149 0.700 10 0 ACAERM COCCCO[C@H](F)C(=O)[O-] 86241995 572898457 /nfs/dbraw/zinc/89/84/57/572898457.db2.gz VFFZQDINKDDLDL-YFKPBYRVSA-N -1 0 166.148 0.420 10 0 ACAERM CC(C)(O)CCn1cc(C(=O)[O-])nn1 86237351 572898480 /nfs/dbraw/zinc/89/84/80/572898480.db2.gz DDUDRBJJGAKULA-UHFFFAOYSA-N -1 0 199.210 0.137 10 0 ACAERM CC(C)n1ncnc1C1(C(=O)[O-])CC1 214796850 572898527 /nfs/dbraw/zinc/89/85/27/572898527.db2.gz YSJNAQODIMNYLU-UHFFFAOYSA-N -1 0 195.222 0.975 10 0 ACAERM O=C([O-])[C@@H](F)OC[C@@H]1CCCCO1 86241715 572898535 /nfs/dbraw/zinc/89/85/35/572898535.db2.gz UHLBZDYWGRHSAR-BQBZGAKWSA-N -1 0 192.186 0.952 10 0 ACAERM C[C@H](CO)CS[C@@H](F)C(=O)[O-] 86242707 572898574 /nfs/dbraw/zinc/89/85/74/572898574.db2.gz KSGBLECNCLYSNU-RFZPGFLSSA-N -1 0 182.216 0.728 10 0 ACAERM CC(C)(CCn1cnnc1)C(=O)[O-] 308175998 572898598 /nfs/dbraw/zinc/89/85/98/572898598.db2.gz FGEJBSGQWUNYLG-UHFFFAOYSA-N -1 0 183.211 0.779 10 0 ACAERM CCOCCO[C@@H](F)C(=O)[O-] 86241654 572898669 /nfs/dbraw/zinc/89/86/69/572898669.db2.gz YBSGUDVOZUMCHS-RXMQYKEDSA-N -1 0 166.148 0.420 10 0 ACAERM C[C@H](CCO)S[C@H](F)C(=O)[O-] 86242713 572898675 /nfs/dbraw/zinc/89/86/75/572898675.db2.gz YEQNXOIHLXOGNM-UHNVWZDZSA-N -1 0 182.216 0.871 10 0 ACAERM CC(C)OCCO[C@H](F)C(=O)[O-] 86241721 572898719 /nfs/dbraw/zinc/89/87/19/572898719.db2.gz APGOKBGHXKLVLP-LURJTMIESA-N -1 0 180.175 0.808 10 0 ACAERM O=C([O-])[C@@H](F)OC[C@@H]1CCCO1 86241728 572898752 /nfs/dbraw/zinc/89/87/52/572898752.db2.gz LVTMNCLWWXCKRB-WDSKDSINSA-N -1 0 178.159 0.562 10 0 ACAERM CCOCCO[C@H](F)C(=O)[O-] 86241653 572898764 /nfs/dbraw/zinc/89/87/64/572898764.db2.gz YBSGUDVOZUMCHS-YFKPBYRVSA-N -1 0 166.148 0.420 10 0 ACAERM CO[C@H](C)CC(=O)C(F)(F)C(=O)[O-] 308174825 572898798 /nfs/dbraw/zinc/89/87/98/572898798.db2.gz DWOWZNLZLRNFCM-SCSAIBSYSA-N -1 0 196.149 0.700 10 0 ACAERM CC(C)OCCO[C@@H](F)C(=O)[O-] 86241722 572899049 /nfs/dbraw/zinc/89/90/49/572899049.db2.gz APGOKBGHXKLVLP-ZCFIWIBFSA-N -1 0 180.175 0.808 10 0 ACAERM O=C([O-])[C@@H](F)OC[C@H]1CCCO1 86241727 572899056 /nfs/dbraw/zinc/89/90/56/572899056.db2.gz LVTMNCLWWXCKRB-RITPCOANSA-N -1 0 178.159 0.562 10 0 ACAERM C[C@H](Cc1ccnc(CO)c1)C(=O)[O-] 214792699 572899064 /nfs/dbraw/zinc/89/90/64/572899064.db2.gz OJWFXNCQOQLSJP-SSDOTTSWSA-N -1 0 195.218 0.837 10 0 ACAERM COC[C@H](C)O[C@@H](F)C(=O)[O-] 86242137 572899071 /nfs/dbraw/zinc/89/90/71/572899071.db2.gz UIXXCLYJSVQAHR-CRCLSJGQSA-N -1 0 166.148 0.418 10 0 ACAERM O=C([O-])[C@@H](F)OC[C@H]1CCCCO1 86241716 572899082 /nfs/dbraw/zinc/89/90/82/572899082.db2.gz UHLBZDYWGRHSAR-RQJHMYQMSA-N -1 0 192.186 0.952 10 0 ACAERM C[C@@H](CO)CS[C@@H](F)C(=O)[O-] 86242706 572899099 /nfs/dbraw/zinc/89/90/99/572899099.db2.gz KSGBLECNCLYSNU-CRCLSJGQSA-N -1 0 182.216 0.728 10 0 ACAERM COC[C@H](C)O[C@H](F)C(=O)[O-] 86242135 572899111 /nfs/dbraw/zinc/89/91/11/572899111.db2.gz UIXXCLYJSVQAHR-WHFBIAKZSA-N -1 0 166.148 0.418 10 0 ACAERM O=C([O-])[C@H](F)OC[C@H]1CCOC1 86242028 572899135 /nfs/dbraw/zinc/89/91/35/572899135.db2.gz XSYWZKRGGDOPQN-NTSWFWBYSA-N -1 0 178.159 0.420 10 0 ACAERM COC(=O)CCS[C@H](F)C(=O)[O-] 86242412 572899145 /nfs/dbraw/zinc/89/91/45/572899145.db2.gz MCVGVVUESQCIGK-YFKPBYRVSA-N -1 0 196.199 0.663 10 0 ACAERM CC[C@@H]1C[C@H](O)[C@@H](CC(=O)[O-])CO1 257621688 572899148 /nfs/dbraw/zinc/89/91/48/572899148.db2.gz SWLRFBATBWFPDO-RNJXMRFFSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])[C@@H](F)OCC1CCOCC1 86242071 572899156 /nfs/dbraw/zinc/89/91/56/572899156.db2.gz BXBHXKLFLTXJAM-ZETCQYMHSA-N -1 0 192.186 0.810 10 0 ACAERM O=C([O-])[C@H](F)OC[C@@H]1CCOC1 86242027 572898988 /nfs/dbraw/zinc/89/89/88/572898988.db2.gz XSYWZKRGGDOPQN-PHDIDXHHSA-N -1 0 178.159 0.420 10 0 ACAERM COC[C@@H](C)O[C@H](F)C(=O)[O-] 86242136 572899193 /nfs/dbraw/zinc/89/91/93/572899193.db2.gz UIXXCLYJSVQAHR-UHNVWZDZSA-N -1 0 166.148 0.418 10 0 ACAERM C[C@@H](CCO)S[C@H](F)C(=O)[O-] 86242712 572899203 /nfs/dbraw/zinc/89/92/03/572899203.db2.gz YEQNXOIHLXOGNM-WHFBIAKZSA-N -1 0 182.216 0.871 10 0 ACAERM CCOC(=O)CS[C@H](F)C(=O)[O-] 86242420 572899236 /nfs/dbraw/zinc/89/92/36/572899236.db2.gz NKUMVYZUOXYJTR-YFKPBYRVSA-N -1 0 196.199 0.663 10 0 ACAERM CC[C@@H]1OCC[C@H](O)[C@H]1CC(=O)[O-] 257621590 572899257 /nfs/dbraw/zinc/89/92/57/572899257.db2.gz KEUREENTPUWRRU-CSMHCCOUSA-N -1 0 188.223 0.637 10 0 ACAERM CCOC(=O)CS[C@@H](F)C(=O)[O-] 86242421 572899364 /nfs/dbraw/zinc/89/93/64/572899364.db2.gz NKUMVYZUOXYJTR-RXMQYKEDSA-N -1 0 196.199 0.663 10 0 ACAERM C[C@@H](CCO)S[C@@H](F)C(=O)[O-] 86242714 572899413 /nfs/dbraw/zinc/89/94/13/572899413.db2.gz YEQNXOIHLXOGNM-CRCLSJGQSA-N -1 0 182.216 0.871 10 0 ACAERM O=C([O-])[C@@H](F)OC[C@H]1CCOC1 86242026 572899499 /nfs/dbraw/zinc/89/94/99/572899499.db2.gz XSYWZKRGGDOPQN-WDSKDSINSA-N -1 0 178.159 0.420 10 0 ACAERM COC(=O)CS[C@@H](F)C(=O)[O-] 86242417 572899556 /nfs/dbraw/zinc/89/95/56/572899556.db2.gz ZUKHZGFENJAXAV-SCSAIBSYSA-N -1 0 182.172 0.273 10 0 ACAERM COC(=O)CCS[C@@H](F)C(=O)[O-] 86242413 572899565 /nfs/dbraw/zinc/89/95/65/572899565.db2.gz MCVGVVUESQCIGK-RXMQYKEDSA-N -1 0 196.199 0.663 10 0 ACAERM O=C([O-])[C@H](F)OC[C@H]1CCCO1 86241729 572899590 /nfs/dbraw/zinc/89/95/90/572899590.db2.gz LVTMNCLWWXCKRB-PHDIDXHHSA-N -1 0 178.159 0.562 10 0 ACAERM O=C([O-])[C@@H](F)OC[C@@H]1CCOC1 86242025 572899612 /nfs/dbraw/zinc/89/96/12/572899612.db2.gz XSYWZKRGGDOPQN-RITPCOANSA-N -1 0 178.159 0.420 10 0 ACAERM CC[C@@H]1C[C@H](O)[C@@H](C(=O)[O-])CO1 257621599 572899632 /nfs/dbraw/zinc/89/96/32/572899632.db2.gz KNMHAASAGPAXFX-VQVTYTSYSA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])[C@H](F)OC[C@@H]1CCCCO1 86241717 572899693 /nfs/dbraw/zinc/89/96/93/572899693.db2.gz UHLBZDYWGRHSAR-NKWVEPMBSA-N -1 0 192.186 0.952 10 0 ACAERM CCCOCCO[C@@H](F)C(=O)[O-] 86242118 572899710 /nfs/dbraw/zinc/89/97/10/572899710.db2.gz VBKDRAKNPDQTRV-ZCFIWIBFSA-N -1 0 180.175 0.810 10 0 ACAERM Cc1oc([C@H](C)O)nc1C(=O)[O-] 75853288 572899761 /nfs/dbraw/zinc/89/97/61/572899761.db2.gz BECBMEQOIVSNLR-VKHMYHEASA-N -1 0 171.152 0.735 10 0 ACAERM Cc1oc([C@@H](C)O)nc1C(=O)[O-] 75853287 572899797 /nfs/dbraw/zinc/89/97/97/572899797.db2.gz BECBMEQOIVSNLR-GSVOUGTGSA-N -1 0 171.152 0.735 10 0 ACAERM COC[C@@H](C)O[C@@H](F)C(=O)[O-] 86242138 572899829 /nfs/dbraw/zinc/89/98/29/572899829.db2.gz UIXXCLYJSVQAHR-RFZPGFLSSA-N -1 0 166.148 0.418 10 0 ACAERM Cc1oc(C(N)=S)nc1C(=O)[O-] 75852008 572899882 /nfs/dbraw/zinc/89/98/82/572899882.db2.gz CNJTYICWFZWATE-UHFFFAOYSA-N -1 0 186.192 0.315 10 0 ACAERM O=C([O-])[C@H](F)OC[C@@H]1CCCO1 86241730 572899903 /nfs/dbraw/zinc/89/99/03/572899903.db2.gz LVTMNCLWWXCKRB-NTSWFWBYSA-N -1 0 178.159 0.562 10 0 ACAERM C[C@@H](CO)CS[C@H](F)C(=O)[O-] 86242704 572899918 /nfs/dbraw/zinc/89/99/18/572899918.db2.gz KSGBLECNCLYSNU-WHFBIAKZSA-N -1 0 182.216 0.728 10 0 ACAERM O=C([O-])[C@H](F)OCC1CCOCC1 86242072 572899924 /nfs/dbraw/zinc/89/99/24/572899924.db2.gz BXBHXKLFLTXJAM-SSDOTTSWSA-N -1 0 192.186 0.810 10 0 ACAERM C[C@H](CO)CS[C@H](F)C(=O)[O-] 86242705 572899958 /nfs/dbraw/zinc/89/99/58/572899958.db2.gz KSGBLECNCLYSNU-UHNVWZDZSA-N -1 0 182.216 0.728 10 0 ACAERM C[C@@H]1SC[C@H](CC(=O)[O-])[C@H]1O 257621540 572899959 /nfs/dbraw/zinc/89/99/59/572899959.db2.gz FDUZJXKITIOQNI-VPLCAKHXSA-N -1 0 176.237 0.574 10 0 ACAERM CC[C@@H]1OCC[C@H](O)[C@H]1C(=O)[O-] 257621631 572900020 /nfs/dbraw/zinc/90/00/20/572900020.db2.gz MUMVVBWVELZQCA-LYFYHCNISA-N -1 0 174.196 0.247 10 0 ACAERM O=C([O-])[C@H](F)OC[C@H]1CCCCO1 86241718 572900070 /nfs/dbraw/zinc/90/00/70/572900070.db2.gz UHLBZDYWGRHSAR-RNFRBKRXSA-N -1 0 192.186 0.952 10 0 ACAERM C[C@@H]1SC[C@H](CC(=O)[O-])[C@@H]1O 257621538 572900189 /nfs/dbraw/zinc/90/01/89/572900189.db2.gz FDUZJXKITIOQNI-KZLJYQGOSA-N -1 0 176.237 0.574 10 0 ACAERM CC[C@@H]1OCC[C@H](O)[C@@H]1CC(=O)[O-] 257621592 572900215 /nfs/dbraw/zinc/90/02/15/572900215.db2.gz KEUREENTPUWRRU-FXQIFTODSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H](O)c1nc(C(=O)[O-])co1 75853294 572900235 /nfs/dbraw/zinc/90/02/35/572900235.db2.gz OPXYXJHMKWOGEU-GSVOUGTGSA-N -1 0 157.125 0.426 10 0 ACAERM CCOC(=O)c1coc(C(=O)[O-])n1 75852186 572900350 /nfs/dbraw/zinc/90/03/50/572900350.db2.gz MVEURTIHGLPVKK-UHFFFAOYSA-N -1 0 185.135 0.550 10 0 ACAERM NC(=S)c1nc(C(=O)[O-])co1 75852010 572900382 /nfs/dbraw/zinc/90/03/82/572900382.db2.gz LRRQUSPUXSVGOS-UHFFFAOYSA-N -1 0 172.165 0.007 10 0 ACAERM CNC(=O)c1cc(C(=O)[O-])ccc1F 75852484 572900714 /nfs/dbraw/zinc/90/07/14/572900714.db2.gz VJJAAQDQXNNVGV-UHFFFAOYSA-N -1 0 197.165 0.884 10 0 ACAERM CC[C@@H]1C[C@@H](O)[C@@H](C(=O)[O-])CO1 257621597 572900757 /nfs/dbraw/zinc/90/07/57/572900757.db2.gz KNMHAASAGPAXFX-DSYKOEDSSA-N -1 0 174.196 0.247 10 0 ACAERM NC(=S)c1nc(C(=O)[O-])cs1 75851836 572901004 /nfs/dbraw/zinc/90/10/04/572901004.db2.gz MTIBPFASCNCXTM-UHFFFAOYSA-N -1 0 188.233 0.476 10 0 ACAERM C[C@@H](O)c1c(C(=O)[O-])cnn1C 75853204 572901007 /nfs/dbraw/zinc/90/10/07/572901007.db2.gz UYVBXEORZCXLGN-SCSAIBSYSA-N -1 0 170.168 0.172 10 0 ACAERM CC[C@@H]1C[C@@H](O)[C@@H](CC(=O)[O-])CO1 257621689 572901145 /nfs/dbraw/zinc/90/11/45/572901145.db2.gz SWLRFBATBWFPDO-XLPZGREQSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H](O)c1c(C(=O)[O-])cnn1C 75853203 572901200 /nfs/dbraw/zinc/90/12/00/572901200.db2.gz UYVBXEORZCXLGN-BYPYZUCNSA-N -1 0 170.168 0.172 10 0 ACAERM CC(C)c1nn2c(=O)cc(N)nc2[n-]1 250476791 572901525 /nfs/dbraw/zinc/90/15/25/572901525.db2.gz YNVNTNHQZPEFFD-UHFFFAOYSA-N -1 0 193.210 0.536 10 0 ACAERM COCC1(O)CCC(C(=O)[O-])CC1 234620570 572902003 /nfs/dbraw/zinc/90/20/03/572902003.db2.gz HBKGPGNQEVXXCP-UHFFFAOYSA-N -1 0 188.223 0.639 10 0 ACAERM O=C([N-]OCC(F)F)[C@@H]1CCO1 308173847 572902045 /nfs/dbraw/zinc/90/20/45/572902045.db2.gz YCISGGRKMLQEKA-BYPYZUCNSA-N -1 0 181.138 0.088 10 0 ACAERM CC(C)C(=O)c1c(C(=O)[O-])cnn1C 75854717 572902754 /nfs/dbraw/zinc/90/27/54/572902754.db2.gz YNJKQPWAEVXNIG-UHFFFAOYSA-N -1 0 196.206 0.957 10 0 ACAERM CC(C)[C@H](O)c1c(C(=O)[O-])cnn1C 75853852 572903599 /nfs/dbraw/zinc/90/35/99/572903599.db2.gz WSSGEQSJDZWQEY-QMMMGPOBSA-N -1 0 198.222 0.808 10 0 ACAERM N=C(NO)c1cc(C(=O)[O-])ccc1F 75848087 572904687 /nfs/dbraw/zinc/90/46/87/572904687.db2.gz GUJFRWVJXXJRRW-UHFFFAOYSA-N -1 0 198.153 0.828 10 0 ACAERM C[C@H](OCO[C@H]1CCOC1)C(=O)[O-] 308178846 572904882 /nfs/dbraw/zinc/90/48/82/572904882.db2.gz BODURUFTZIPHID-BQBZGAKWSA-N -1 0 190.195 0.239 10 0 ACAERM C[C@@H](OCO[C@@H]1CCOC1)C(=O)[O-] 308178851 572905020 /nfs/dbraw/zinc/90/50/20/572905020.db2.gz BODURUFTZIPHID-RNFRBKRXSA-N -1 0 190.195 0.239 10 0 ACAERM CCC[C@H](C(=O)[O-])c1ncnn1C 308179847 572905311 /nfs/dbraw/zinc/90/53/11/572905311.db2.gz BYDJFMDKFNIGKI-LURJTMIESA-N -1 0 183.211 0.783 10 0 ACAERM CCC[C@@H](C(=O)[O-])c1ncnn1C 308179851 572905497 /nfs/dbraw/zinc/90/54/97/572905497.db2.gz BYDJFMDKFNIGKI-ZCFIWIBFSA-N -1 0 183.211 0.783 10 0 ACAERM O=C([O-])c1nc(CO)n2ccccc12 75844664 572905647 /nfs/dbraw/zinc/90/56/47/572905647.db2.gz ROVYSMUROZGYLI-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM C[C@@H](OCO[C@H]1CCOC1)C(=O)[O-] 308178853 572905681 /nfs/dbraw/zinc/90/56/81/572905681.db2.gz BODURUFTZIPHID-RQJHMYQMSA-N -1 0 190.195 0.239 10 0 ACAERM Cn1ncc(C(=O)[O-])c1C(C)(C)O 75846114 572905835 /nfs/dbraw/zinc/90/58/35/572905835.db2.gz NSCBNJICDFVMLW-UHFFFAOYSA-N -1 0 184.195 0.346 10 0 ACAERM Cc1oc(C=O)nc1C(=O)[O-] 75844324 572905850 /nfs/dbraw/zinc/90/58/50/572905850.db2.gz ASVXZOCOOFCLSP-UHFFFAOYSA-N -1 0 155.109 0.494 10 0 ACAERM C[C@H](OCCOCC(F)F)C(=O)[O-] 308183483 572905942 /nfs/dbraw/zinc/90/59/42/572905942.db2.gz IIDRDZKHJSUMAN-YFKPBYRVSA-N -1 0 198.165 0.758 10 0 ACAERM C[C@H](SCCO)[C@H](C)C(=O)[O-] 86293826 572905977 /nfs/dbraw/zinc/90/59/77/572905977.db2.gz VVXMAOFOESOXCQ-WDSKDSINSA-N -1 0 178.253 0.821 10 0 ACAERM Cc1oc(CO)nc1C(=O)[O-] 75844782 572905996 /nfs/dbraw/zinc/90/59/96/572905996.db2.gz QVMFVUZMXXIRFT-UHFFFAOYSA-N -1 0 157.125 0.174 10 0 ACAERM C[C@@H](SCCO)[C@H](C)C(=O)[O-] 86293819 572906276 /nfs/dbraw/zinc/90/62/76/572906276.db2.gz VVXMAOFOESOXCQ-NTSWFWBYSA-N -1 0 178.253 0.821 10 0 ACAERM C[C@H](SCCO)[C@@H](C)C(=O)[O-] 86293827 572906573 /nfs/dbraw/zinc/90/65/73/572906573.db2.gz VVXMAOFOESOXCQ-RITPCOANSA-N -1 0 178.253 0.821 10 0 ACAERM C[C@@H](OCCOCC(F)F)C(=O)[O-] 308183481 572906646 /nfs/dbraw/zinc/90/66/46/572906646.db2.gz IIDRDZKHJSUMAN-RXMQYKEDSA-N -1 0 198.165 0.758 10 0 ACAERM CCS(=O)(=O)[C@H](C)[C@@H](C)C(=O)[O-] 86296382 572907358 /nfs/dbraw/zinc/90/73/58/572907358.db2.gz PCGJYFNHTYHWQK-PHDIDXHHSA-N -1 0 194.252 0.530 10 0 ACAERM CCS(=O)(=O)[C@H](C)[C@H](C)C(=O)[O-] 86296385 572907363 /nfs/dbraw/zinc/90/73/63/572907363.db2.gz PCGJYFNHTYHWQK-NTSWFWBYSA-N -1 0 194.252 0.530 10 0 ACAERM CNC(=S)c1nc(C(=O)[O-])co1 75856795 572907797 /nfs/dbraw/zinc/90/77/97/572907797.db2.gz SPEKFVYKDDXYKL-UHFFFAOYSA-N -1 0 186.192 0.268 10 0 ACAERM CCS(=O)(=O)[C@@H](C)[C@H](C)C(=O)[O-] 86296383 572907906 /nfs/dbraw/zinc/90/79/06/572907906.db2.gz PCGJYFNHTYHWQK-WDSKDSINSA-N -1 0 194.252 0.530 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)SCCO 86293822 572907955 /nfs/dbraw/zinc/90/79/55/572907955.db2.gz VVXMAOFOESOXCQ-PHDIDXHHSA-N -1 0 178.253 0.821 10 0 ACAERM N=C(NO)c1nc(C(=O)[O-])cs1 75848157 572908014 /nfs/dbraw/zinc/90/80/14/572908014.db2.gz XEIMCLUFMNXYEH-UHFFFAOYSA-N -1 0 187.180 0.145 10 0 ACAERM COc1cocc1[C@H]([NH3+])CC(=O)[O-] 308184922 572908204 /nfs/dbraw/zinc/90/82/04/572908204.db2.gz FAOPGYBLADLRDJ-ZCFIWIBFSA-N -1 0 185.179 0.763 10 0 ACAERM CNC(=S)c1c(C(=O)[O-])cnn1C 75856757 572908220 /nfs/dbraw/zinc/90/82/20/572908220.db2.gz VUBPGGCQWJYICP-UHFFFAOYSA-N -1 0 199.235 0.013 10 0 ACAERM C[C@H]([C@H](NC=O)C(=O)[O-])C(C)(C)C 308184109 572908307 /nfs/dbraw/zinc/90/83/07/572908307.db2.gz ISYFDWRHKGOGND-RQJHMYQMSA-N -1 0 187.239 0.868 10 0 ACAERM C[C@H]([C@@H](NC=O)C(=O)[O-])C(C)(C)C 308184108 572908321 /nfs/dbraw/zinc/90/83/21/572908321.db2.gz ISYFDWRHKGOGND-RNFRBKRXSA-N -1 0 187.239 0.868 10 0 ACAERM CCS(=O)(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 86296378 572908440 /nfs/dbraw/zinc/90/84/40/572908440.db2.gz PCGJYFNHTYHWQK-RITPCOANSA-N -1 0 194.252 0.530 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2C[C@H](O)C[C@H]2C1 250510160 572908457 /nfs/dbraw/zinc/90/84/57/572908457.db2.gz ANBIKWUXUURYKT-SOSBWXJGSA-N -1 0 170.208 0.868 10 0 ACAERM CCC[C@H](C(=O)[O-])[C@@H]1COC[C@@H]1O 308184037 572908704 /nfs/dbraw/zinc/90/87/04/572908704.db2.gz IOIIKAPSHTZMLE-FXQIFTODSA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C[C@H](O)C[C@H]2C1 250510151 572908767 /nfs/dbraw/zinc/90/87/67/572908767.db2.gz ANBIKWUXUURYKT-HZFNTPMKSA-N -1 0 170.208 0.868 10 0 ACAERM COc1cocc1[C@@H]([NH3+])CC(=O)[O-] 308184920 572908903 /nfs/dbraw/zinc/90/89/03/572908903.db2.gz FAOPGYBLADLRDJ-LURJTMIESA-N -1 0 185.179 0.763 10 0 ACAERM CCC[C@H](C(=O)[O-])[C@@H]1COC[C@H]1O 308184036 572909156 /nfs/dbraw/zinc/90/91/56/572909156.db2.gz IOIIKAPSHTZMLE-BIIVOSGPSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H]([C@@H](NC=O)C(=O)[O-])C(C)(C)C 308184107 572909266 /nfs/dbraw/zinc/90/92/66/572909266.db2.gz ISYFDWRHKGOGND-NKWVEPMBSA-N -1 0 187.239 0.868 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 250510162 572909306 /nfs/dbraw/zinc/90/93/06/572909306.db2.gz ANBIKWUXUURYKT-WZQOZDJLSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 250510156 572909502 /nfs/dbraw/zinc/90/95/02/572909502.db2.gz ANBIKWUXUURYKT-KVFPUHGPSA-N -1 0 170.208 0.868 10 0 ACAERM CCON[C@H](C)[C@@H](C)C(=O)[O-] 86302315 572909675 /nfs/dbraw/zinc/90/96/75/572909675.db2.gz BSTOKEUCFWKLDT-PHDIDXHHSA-N -1 0 161.201 0.637 10 0 ACAERM C[C@@H]([C@H](NC=O)C(=O)[O-])C(C)(C)C 308184106 572909689 /nfs/dbraw/zinc/90/96/89/572909689.db2.gz ISYFDWRHKGOGND-BQBZGAKWSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)=CC(=O)NC/C=C\C(=O)[O-] 308182266 572910825 /nfs/dbraw/zinc/91/08/25/572910825.db2.gz DCDXYVNYRSSFFD-ARJAWSKDSA-N -1 0 183.207 0.710 10 0 ACAERM CCON[C@@H](C)[C@@H](C)C(=O)[O-] 86302314 572910834 /nfs/dbraw/zinc/91/08/34/572910834.db2.gz BSTOKEUCFWKLDT-RITPCOANSA-N -1 0 161.201 0.637 10 0 ACAERM COCCn1nccc1CC(=O)[O-] 308185052 572909963 /nfs/dbraw/zinc/90/99/63/572909963.db2.gz JDQAIQODTZQCEF-UHFFFAOYSA-N -1 0 184.195 0.157 10 0 ACAERM CO[C@H]1CCC[C@@H]1N/C=C/C(=O)[O-] 234895892 572910057 /nfs/dbraw/zinc/91/00/57/572910057.db2.gz NWSCKTYEJMDKFO-JBGJSGBSSA-N -1 0 185.223 0.742 10 0 ACAERM Cc1oc(CCO)nc1C(=O)[O-] 75864581 572910190 /nfs/dbraw/zinc/91/01/90/572910190.db2.gz FOTQNWMCQPTRDU-UHFFFAOYSA-N -1 0 171.152 0.216 10 0 ACAERM CC(C)=CC(=O)NC/C=C/C(=O)[O-] 308182267 572910863 /nfs/dbraw/zinc/91/08/63/572910863.db2.gz DCDXYVNYRSSFFD-ONEGZZNKSA-N -1 0 183.207 0.710 10 0 ACAERM Nc1cc(-c2nc(C(=O)[O-])co2)[nH]n1 75880255 572910873 /nfs/dbraw/zinc/91/08/73/572910873.db2.gz XJHFBUXNRRXDAV-UHFFFAOYSA-N -1 0 194.150 0.345 10 0 ACAERM CCON[C@@H](C)[C@H](C)C(=O)[O-] 86302316 572910500 /nfs/dbraw/zinc/91/05/00/572910500.db2.gz BSTOKEUCFWKLDT-WDSKDSINSA-N -1 0 161.201 0.637 10 0 ACAERM C[C@H](CCOCCO)C(=O)[O-] 86338236 572915281 /nfs/dbraw/zinc/91/52/81/572915281.db2.gz HFNLLOUZVRCKHT-ZCFIWIBFSA-N -1 0 162.185 0.106 10 0 ACAERM COc1cnn(C/C=C\C(=O)[O-])c1 308181937 572911362 /nfs/dbraw/zinc/91/13/62/572911362.db2.gz HQNFUWVOUPFNOC-IHWYPQMZSA-N -1 0 182.179 0.533 10 0 ACAERM CCON[C@H](C)[C@H](C)C(=O)[O-] 86302318 572911364 /nfs/dbraw/zinc/91/13/64/572911364.db2.gz BSTOKEUCFWKLDT-NTSWFWBYSA-N -1 0 161.201 0.637 10 0 ACAERM C[C@H](C(=O)[N-]C#N)n1cccn1 235399557 572911716 /nfs/dbraw/zinc/91/17/16/572911716.db2.gz VYYCDDMWBVMXLJ-ZCFIWIBFSA-N -1 0 164.168 0.041 10 0 ACAERM COc1cnn(C/C=C/C(=O)[O-])c1 308181938 572912350 /nfs/dbraw/zinc/91/23/50/572912350.db2.gz HQNFUWVOUPFNOC-NSCUHMNNSA-N -1 0 182.179 0.533 10 0 ACAERM O=[P@]([O-])(O)Cc1ccc(O)cn1 72109635 572913273 /nfs/dbraw/zinc/91/32/73/572913273.db2.gz KVJQIWKOIARIBN-UHFFFAOYSA-N -1 0 189.107 0.465 10 0 ACAERM NC(=O)n1[n-]c(C(F)(F)F)cc1=O 75884523 572912640 /nfs/dbraw/zinc/91/26/40/572912640.db2.gz IHUQOIBVELGNMJ-UHFFFAOYSA-N -1 0 195.100 0.534 10 0 ACAERM CO[C@@H]1[C@H](C(=O)[O-])[C@@H]1c1ccncc1 257631132 572913470 /nfs/dbraw/zinc/91/34/70/572913470.db2.gz RJAYKFFJICLAIE-YIZRAAEISA-N -1 0 193.202 0.895 10 0 ACAERM CO[C@H]1[C@H](c2ccccn2)[C@H]1C(=O)[O-] 257629527 572913169 /nfs/dbraw/zinc/91/31/69/572913169.db2.gz IMQXJOUGHQAQDV-HLTSFMKQSA-N -1 0 193.202 0.895 10 0 ACAERM CO[C@H]1[C@H](c2cccnc2)[C@H]1C(=O)[O-] 257629486 572913284 /nfs/dbraw/zinc/91/32/84/572913284.db2.gz HYUQVSRLABWWSL-HLTSFMKQSA-N -1 0 193.202 0.895 10 0 ACAERM CO[C@H]1[C@@H](c2cncs2)[C@H]1C(=O)[O-] 257630024 572913844 /nfs/dbraw/zinc/91/38/44/572913844.db2.gz KYQXTODURJMAFC-XVMARJQXSA-N -1 0 199.231 0.956 10 0 ACAERM CO[C@@H]1[C@H](C(=O)[O-])[C@@H]1c1ccccn1 257629528 572914188 /nfs/dbraw/zinc/91/41/88/572914188.db2.gz IMQXJOUGHQAQDV-YIZRAAEISA-N -1 0 193.202 0.895 10 0 ACAERM Cc1cc(=O)n(-c2ccc(N)n2C)[n-]1 257628402 572914402 /nfs/dbraw/zinc/91/44/02/572914402.db2.gz AEFKBNPPHILBHF-UHFFFAOYSA-N -1 0 192.222 0.807 10 0 ACAERM CC[C@H](NC(=O)NCCF)C(=O)[O-] 308186161 572914412 /nfs/dbraw/zinc/91/44/12/572914412.db2.gz JXICKUHZUPVQIJ-YFKPBYRVSA-N -1 0 192.190 0.118 10 0 ACAERM Cc1ccc([C@](C)(NN)C(=O)[O-])cc1 57489360 572914442 /nfs/dbraw/zinc/91/44/42/572914442.db2.gz MOSVYWMRVPLTSC-JTQLQIEISA-N -1 0 194.234 0.758 10 0 ACAERM C[C@@](NN)(C(=O)[O-])c1ccc(F)cc1 57490379 572914857 /nfs/dbraw/zinc/91/48/57/572914857.db2.gz UCXPPKPPQCAIEF-VIFPVBQESA-N -1 0 198.197 0.589 10 0 ACAERM CO[C@@H]1[C@H](C(=O)[O-])[C@H]1c1cncs1 257630022 572914904 /nfs/dbraw/zinc/91/49/04/572914904.db2.gz KYQXTODURJMAFC-QYNIQEEDSA-N -1 0 199.231 0.956 10 0 ACAERM CO[C@H]1[C@H](c2ccncc2)[C@H]1C(=O)[O-] 257631131 572915040 /nfs/dbraw/zinc/91/50/40/572915040.db2.gz RJAYKFFJICLAIE-HLTSFMKQSA-N -1 0 193.202 0.895 10 0 ACAERM C/C(=C\CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 238026356 572915061 /nfs/dbraw/zinc/91/50/61/572915061.db2.gz UUQHAAFVPRTYNU-MXTDHUQFSA-N -1 0 187.195 0.209 10 0 ACAERM CO[C@@H]1[C@H](C(=O)[O-])[C@@H]1c1cccnc1 257629487 572915082 /nfs/dbraw/zinc/91/50/82/572915082.db2.gz HYUQVSRLABWWSL-YIZRAAEISA-N -1 0 193.202 0.895 10 0 ACAERM C/C(=C\CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 238026384 572915114 /nfs/dbraw/zinc/91/51/14/572915114.db2.gz UUQHAAFVPRTYNU-QVQDZQDPSA-N -1 0 187.195 0.209 10 0 ACAERM CC[C@@H](C[C@@H](O)COC)C(=O)[O-] 86338720 572915565 /nfs/dbraw/zinc/91/55/65/572915565.db2.gz MOKNSKOKAVXISQ-NKWVEPMBSA-N -1 0 176.212 0.495 10 0 ACAERM CCC[C@H](C[C@@H](O)COC)C(=O)[O-] 86338972 572915618 /nfs/dbraw/zinc/91/56/18/572915618.db2.gz GJCZGCZJRCJBEQ-HTQZYQBOSA-N -1 0 190.239 0.885 10 0 ACAERM CCOC[C@H](O)C[C@@H](CC)C(=O)[O-] 86338796 572915781 /nfs/dbraw/zinc/91/57/81/572915781.db2.gz AVFJXAXJWDRJRK-HTQZYQBOSA-N -1 0 190.239 0.885 10 0 ACAERM COCCC[C@@H](C(=O)[O-])n1cnnc1 88001935 572915834 /nfs/dbraw/zinc/91/58/34/572915834.db2.gz HIVHBJKLEMVSAU-ZETCQYMHSA-N -1 0 199.210 0.330 10 0 ACAERM CCC[C@@H](C[C@@H](O)COC)C(=O)[O-] 86338970 572916826 /nfs/dbraw/zinc/91/68/26/572916826.db2.gz GJCZGCZJRCJBEQ-JGVFFNPUSA-N -1 0 190.239 0.885 10 0 ACAERM CC(C)OC[C@@H](O)C[C@@H](C)C(=O)[O-] 86338131 572916099 /nfs/dbraw/zinc/91/60/99/572916099.db2.gz QLUQMTPDPBBYDL-SFYZADRCSA-N -1 0 190.239 0.883 10 0 ACAERM CCOC[C@@H](O)C[C@@H](CC)C(=O)[O-] 86338792 572916181 /nfs/dbraw/zinc/91/61/81/572916181.db2.gz AVFJXAXJWDRJRK-SFYZADRCSA-N -1 0 190.239 0.885 10 0 ACAERM C[C@@H](CCOCCO)C(=O)[O-] 86338234 572916255 /nfs/dbraw/zinc/91/62/55/572916255.db2.gz HFNLLOUZVRCKHT-LURJTMIESA-N -1 0 162.185 0.106 10 0 ACAERM CCOC[C@H](O)C[C@@H](C)C(=O)[O-] 86338145 572916293 /nfs/dbraw/zinc/91/62/93/572916293.db2.gz HQRPUNGZEITJDH-RNFRBKRXSA-N -1 0 176.212 0.495 10 0 ACAERM COC[C@H](O)C[C@H](C)C(=O)[O-] 86338088 572916310 /nfs/dbraw/zinc/91/63/10/572916310.db2.gz HKEHAGCQQKPZDW-NTSWFWBYSA-N -1 0 162.185 0.105 10 0 ACAERM CCOc1cnn([C@H](F)C(=O)[O-])c1 308188841 572916317 /nfs/dbraw/zinc/91/63/17/572916317.db2.gz LZRMDLXTEKITLW-LURJTMIESA-N -1 0 188.158 0.835 10 0 ACAERM CC(C)C[C@H](C(=O)[O-])n1cncn1 308188648 572916489 /nfs/dbraw/zinc/91/64/89/572916489.db2.gz LVKHCMWDSMZJJO-SSDOTTSWSA-N -1 0 183.211 0.950 10 0 ACAERM CC(C)OC[C@H](O)C[C@@H](C)C(=O)[O-] 86338130 572916505 /nfs/dbraw/zinc/91/65/05/572916505.db2.gz QLUQMTPDPBBYDL-HTQZYQBOSA-N -1 0 190.239 0.883 10 0 ACAERM CC(C)OC[C@H](O)CCC(=O)[O-] 86337401 572916534 /nfs/dbraw/zinc/91/65/34/572916534.db2.gz WMPSVCBISSOBEX-SSDOTTSWSA-N -1 0 176.212 0.637 10 0 ACAERM CC[C@@H](CCOCCO)C(=O)[O-] 86338883 572916538 /nfs/dbraw/zinc/91/65/38/572916538.db2.gz URWWJVXNCMRIMZ-ZETCQYMHSA-N -1 0 176.212 0.496 10 0 ACAERM CC(C)OC[C@@H](O)C[C@H](C)C(=O)[O-] 86338135 572916579 /nfs/dbraw/zinc/91/65/79/572916579.db2.gz QLUQMTPDPBBYDL-YUMQZZPRSA-N -1 0 190.239 0.883 10 0 ACAERM COC[C@@H](O)C[C@@H](C)C(=O)[O-] 86338086 572916582 /nfs/dbraw/zinc/91/65/82/572916582.db2.gz HKEHAGCQQKPZDW-RITPCOANSA-N -1 0 162.185 0.105 10 0 ACAERM C/C=C/C=C(/C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 237998722 572916634 /nfs/dbraw/zinc/91/66/34/572916634.db2.gz NADPFQYOGVSPED-VGDINYAQSA-N -1 0 199.206 0.376 10 0 ACAERM CC[C@H](CCOCCO)C(=O)[O-] 86338885 572916640 /nfs/dbraw/zinc/91/66/40/572916640.db2.gz URWWJVXNCMRIMZ-SSDOTTSWSA-N -1 0 176.212 0.496 10 0 ACAERM CCOC[C@@H](O)C[C@H](C)C(=O)[O-] 86338150 572916643 /nfs/dbraw/zinc/91/66/43/572916643.db2.gz HQRPUNGZEITJDH-BQBZGAKWSA-N -1 0 176.212 0.495 10 0 ACAERM CCC[C@@H](C[C@H](O)COC)C(=O)[O-] 86338967 572916652 /nfs/dbraw/zinc/91/66/52/572916652.db2.gz GJCZGCZJRCJBEQ-YUMQZZPRSA-N -1 0 190.239 0.885 10 0 ACAERM CCOc1cnn([C@@H](F)C(=O)[O-])c1 308188842 572916708 /nfs/dbraw/zinc/91/67/08/572916708.db2.gz LZRMDLXTEKITLW-ZCFIWIBFSA-N -1 0 188.158 0.835 10 0 ACAERM CC[C@H](C[C@@H](O)COC)C(=O)[O-] 86338722 572916847 /nfs/dbraw/zinc/91/68/47/572916847.db2.gz MOKNSKOKAVXISQ-RNFRBKRXSA-N -1 0 176.212 0.495 10 0 ACAERM CC(C)OC[C@H](O)C[C@H](C)C(=O)[O-] 86338133 572916856 /nfs/dbraw/zinc/91/68/56/572916856.db2.gz QLUQMTPDPBBYDL-JGVFFNPUSA-N -1 0 190.239 0.883 10 0 ACAERM CCOC[C@H](O)C[C@H](CC)C(=O)[O-] 86338794 572917041 /nfs/dbraw/zinc/91/70/41/572917041.db2.gz AVFJXAXJWDRJRK-JGVFFNPUSA-N -1 0 190.239 0.885 10 0 ACAERM CC(C)OC[C@@H](O)CCC(=O)[O-] 86337403 572917319 /nfs/dbraw/zinc/91/73/19/572917319.db2.gz WMPSVCBISSOBEX-ZETCQYMHSA-N -1 0 176.212 0.637 10 0 ACAERM CCOC[C@H](O)CCC(=O)[O-] 86337404 572917334 /nfs/dbraw/zinc/91/73/34/572917334.db2.gz OQHBPBHIQDNYOJ-ZCFIWIBFSA-N -1 0 162.185 0.249 10 0 ACAERM CC[C@@](C)(C[C@@H](O)COC)C(=O)[O-] 86340594 572917693 /nfs/dbraw/zinc/91/76/93/572917693.db2.gz RKTVOOMOGGEABW-APPZFPTMSA-N -1 0 190.239 0.885 10 0 ACAERM CCC[C@@H](CCOCCO)C(=O)[O-] 86339176 572918881 /nfs/dbraw/zinc/91/88/81/572918881.db2.gz DEQAWDBXPKMTJS-QMMMGPOBSA-N -1 0 190.239 0.886 10 0 ACAERM CC[C@H](O)C[C@@]1(C(=O)[O-])CCOC1 86340886 572917745 /nfs/dbraw/zinc/91/77/45/572917745.db2.gz VNQSHIKSAOVZPE-CBAPKCEASA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])[C@@]1(CCCO)CCOC1 86340848 572917771 /nfs/dbraw/zinc/91/77/71/572917771.db2.gz MEGCWSUPWDRGAN-QMMMGPOBSA-N -1 0 174.196 0.250 10 0 ACAERM CC[C@@](C)(CCOCCO)C(=O)[O-] 86340806 572917787 /nfs/dbraw/zinc/91/77/87/572917787.db2.gz WNMMQUMFWBGYIL-VIFPVBQESA-N -1 0 190.239 0.886 10 0 ACAERM CC[C@@H](O)C[C@]1(C(=O)[O-])CCOC1 86340884 572917805 /nfs/dbraw/zinc/91/78/05/572917805.db2.gz VNQSHIKSAOVZPE-VXNVDRBHSA-N -1 0 188.223 0.639 10 0 ACAERM CC[C@H](O)C[C@]1(C(=O)[O-])CCOC1 86340882 572917823 /nfs/dbraw/zinc/91/78/23/572917823.db2.gz VNQSHIKSAOVZPE-IONNQARKSA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])[C@]1(CCCO)CCOC1 86340850 572917869 /nfs/dbraw/zinc/91/78/69/572917869.db2.gz MEGCWSUPWDRGAN-MRVPVSSYSA-N -1 0 174.196 0.250 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cc(O)cc(O)c1 235409374 572917880 /nfs/dbraw/zinc/91/78/80/572917880.db2.gz OJWRUDOUJQPFDA-VIFPVBQESA-N -1 0 198.174 0.390 10 0 ACAERM O=C1C=C(O)[C@H]2CCC[C@H]12 116707132 572917886 /nfs/dbraw/zinc/91/78/86/572917886.db2.gz ROSLWXBCSWVYJW-WDSKDSINSA-N -1 0 138.166 0.945 10 0 ACAERM O=C1C=C(O)[C@@H]2CCC[C@H]12 116707129 572917948 /nfs/dbraw/zinc/91/79/48/572917948.db2.gz ROSLWXBCSWVYJW-OLQVQODUSA-N -1 0 138.166 0.945 10 0 ACAERM COC[C@@H](O)CC(C)(C)C(=O)[O-] 86339345 572918024 /nfs/dbraw/zinc/91/80/24/572918024.db2.gz MGPOGNKNTKDQSR-LURJTMIESA-N -1 0 176.212 0.495 10 0 ACAERM COC[C@H](C)[C@@]1(C(=O)[O-])CCOC1 86341059 572918098 /nfs/dbraw/zinc/91/80/98/572918098.db2.gz RHYRHJZVTFKELG-IONNQARKSA-N -1 0 188.223 0.760 10 0 ACAERM CC[C@](C)(C[C@@H](O)COC)C(=O)[O-] 86340596 572918875 /nfs/dbraw/zinc/91/88/75/572918875.db2.gz RKTVOOMOGGEABW-VXNVDRBHSA-N -1 0 190.239 0.885 10 0 ACAERM CC[C@@](C)(C[C@H](O)COC)C(=O)[O-] 86340590 572918204 /nfs/dbraw/zinc/91/82/04/572918204.db2.gz RKTVOOMOGGEABW-CBAPKCEASA-N -1 0 190.239 0.885 10 0 ACAERM CCC[C@H](CCOCCO)C(=O)[O-] 86339178 572918176 /nfs/dbraw/zinc/91/81/76/572918176.db2.gz DEQAWDBXPKMTJS-MRVPVSSYSA-N -1 0 190.239 0.886 10 0 ACAERM C[C@@](OCCO)(C(=O)[O-])C1CCC1 393492994 572918217 /nfs/dbraw/zinc/91/82/17/572918217.db2.gz HDQWPKFSJOWUGA-VIFPVBQESA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])C1(CCCO)CCOCC1 86341147 572918507 /nfs/dbraw/zinc/91/85/07/572918507.db2.gz FASBQOJFAPWCHX-UHFFFAOYSA-N -1 0 188.223 0.640 10 0 ACAERM COC[C@@H](C)[C@@]1(C(=O)[O-])CCOC1 86341061 572918594 /nfs/dbraw/zinc/91/85/94/572918594.db2.gz RHYRHJZVTFKELG-VXNVDRBHSA-N -1 0 188.223 0.760 10 0 ACAERM COC[C@H](O)CC(C)(C)C(=O)[O-] 86339347 572918598 /nfs/dbraw/zinc/91/85/98/572918598.db2.gz MGPOGNKNTKDQSR-ZCFIWIBFSA-N -1 0 176.212 0.495 10 0 ACAERM C[C@H](Cn1ccccc1=O)C(=O)[O-] 57531587 572918663 /nfs/dbraw/zinc/91/86/63/572918663.db2.gz NTTQUHLBHYBYNW-SSDOTTSWSA-N -1 0 181.191 0.569 10 0 ACAERM C[C@](OCCO)(C(=O)[O-])C1CCC1 393492992 572918667 /nfs/dbraw/zinc/91/86/67/572918667.db2.gz HDQWPKFSJOWUGA-SECBINFHSA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])[C@]1(CCCCO)CCOC1 86341094 572918722 /nfs/dbraw/zinc/91/87/22/572918722.db2.gz XYSXLJMFVUJYLM-SECBINFHSA-N -1 0 188.223 0.640 10 0 ACAERM CC(C)[C@H](CCOCCO)C(=O)[O-] 86339306 572918832 /nfs/dbraw/zinc/91/88/32/572918832.db2.gz BQESBIQGMKSWBC-QMMMGPOBSA-N -1 0 190.239 0.742 10 0 ACAERM CC(C)[C@@H](CCOCCO)C(=O)[O-] 86339305 572918804 /nfs/dbraw/zinc/91/88/04/572918804.db2.gz BQESBIQGMKSWBC-MRVPVSSYSA-N -1 0 190.239 0.742 10 0 ACAERM CC(C)NC(=O)c1nc(C(=O)[O-])co1 75907918 572918934 /nfs/dbraw/zinc/91/89/34/572918934.db2.gz YZDIXAHLSZNVHC-UHFFFAOYSA-N -1 0 198.178 0.511 10 0 ACAERM CC[C@](C)(C[C@H](O)COC)C(=O)[O-] 86340592 572919065 /nfs/dbraw/zinc/91/90/65/572919065.db2.gz RKTVOOMOGGEABW-IONNQARKSA-N -1 0 190.239 0.885 10 0 ACAERM C/C=C/c1nnc([C@H](N)CC(=O)[O-])o1 238068627 572919120 /nfs/dbraw/zinc/91/91/20/572919120.db2.gz PIQXEUJRKJEJCJ-WVSAJJKCSA-N -1 0 197.194 0.577 10 0 ACAERM CC[C@@H](O)C[C@@]1(C(=O)[O-])CCOC1 86340889 572919289 /nfs/dbraw/zinc/91/92/89/572919289.db2.gz VNQSHIKSAOVZPE-APPZFPTMSA-N -1 0 188.223 0.639 10 0 ACAERM COC[C@H](C)[C@]1(C(=O)[O-])CCOC1 86341056 572919294 /nfs/dbraw/zinc/91/92/94/572919294.db2.gz RHYRHJZVTFKELG-CBAPKCEASA-N -1 0 188.223 0.760 10 0 ACAERM CCOC[C@@H](O)CC(C)(C)C(=O)[O-] 86339388 572919346 /nfs/dbraw/zinc/91/93/46/572919346.db2.gz VWVMJOLXOMUIRB-ZETCQYMHSA-N -1 0 190.239 0.885 10 0 ACAERM COC[C@@H](C)[C@]1(C(=O)[O-])CCOC1 86341058 572919362 /nfs/dbraw/zinc/91/93/62/572919362.db2.gz RHYRHJZVTFKELG-APPZFPTMSA-N -1 0 188.223 0.760 10 0 ACAERM O=C([O-])[C@@]1(CCCCO)CCOC1 86341092 572919476 /nfs/dbraw/zinc/91/94/76/572919476.db2.gz XYSXLJMFVUJYLM-VIFPVBQESA-N -1 0 188.223 0.640 10 0 ACAERM CC[C@](C)(CCOCCO)C(=O)[O-] 86340808 572919484 /nfs/dbraw/zinc/91/94/84/572919484.db2.gz WNMMQUMFWBGYIL-SECBINFHSA-N -1 0 190.239 0.886 10 0 ACAERM O=C1C=C(O)[C@@H]2CCC[C@@H]12 116707126 572919554 /nfs/dbraw/zinc/91/95/54/572919554.db2.gz ROSLWXBCSWVYJW-PHDIDXHHSA-N -1 0 138.166 0.945 10 0 ACAERM CCCOCC(=O)C(F)(F)C(=O)[O-] 308189296 572919786 /nfs/dbraw/zinc/91/97/86/572919786.db2.gz MLWHSQPZVHPVBH-UHFFFAOYSA-N -1 0 196.149 0.702 10 0 ACAERM O=C([O-])CCOCCn1cccc1 308188928 572919982 /nfs/dbraw/zinc/91/99/82/572919982.db2.gz HULMYYWJLKYNMT-UHFFFAOYSA-N -1 0 183.207 0.979 10 0 ACAERM C#CC(=O)N(C1CC1)[C@@H](C)C(=O)[O-] 394826890 572920746 /nfs/dbraw/zinc/92/07/46/572920746.db2.gz HCBJOLCXANRIKV-LURJTMIESA-N -1 0 181.191 0.084 10 0 ACAERM O=C([O-])c1coc(C(=O)NC2CC2)n1 75908444 572921029 /nfs/dbraw/zinc/92/10/29/572921029.db2.gz AZZUKCMQSPVWNV-UHFFFAOYSA-N -1 0 196.162 0.265 10 0 ACAERM CC(=O)O[C@H](CCCF)C(=O)[O-] 238085057 572921853 /nfs/dbraw/zinc/92/18/53/572921853.db2.gz YOIJMCDHSUANCR-ZCFIWIBFSA-N -1 0 178.159 0.752 10 0 ACAERM COC(C)(C)CCOCC(=O)[O-] 116758005 572927450 /nfs/dbraw/zinc/92/74/50/572927450.db2.gz STSHVQBNUBDXBK-UHFFFAOYSA-N -1 0 176.212 0.903 10 0 ACAERM CC[C@](OC)(C(=O)[O-])[C@H]1CCOC1 308193173 572923661 /nfs/dbraw/zinc/92/36/61/572923661.db2.gz PAZGLRWUOYMDGI-IONNQARKSA-N -1 0 188.223 0.903 10 0 ACAERM CC[C@@](OC)(C(=O)[O-])[C@H]1CCOC1 308193172 572923668 /nfs/dbraw/zinc/92/36/68/572923668.db2.gz PAZGLRWUOYMDGI-CBAPKCEASA-N -1 0 188.223 0.903 10 0 ACAERM C[C@@H]1S[C@]2(C(=O)[O-])NC[C@@H]12 141222855 572924166 /nfs/dbraw/zinc/92/41/66/572924166.db2.gz RWHMPWUCSPVLLH-RVJQKOHUSA-N -1 0 159.210 0.122 10 0 ACAERM Nn1ncc2c1[C@@H](C(=O)[O-])CCC2 75945101 572924257 /nfs/dbraw/zinc/92/42/57/572924257.db2.gz SNXNCXZYBCZMBQ-LURJTMIESA-N -1 0 181.195 0.101 10 0 ACAERM C[C@@](O)(C1CCCC1)S(=O)(=O)[O-] 235416079 572924285 /nfs/dbraw/zinc/92/42/85/572924285.db2.gz JZMZILFRFZICDT-ZETCQYMHSA-N -1 0 194.252 0.773 10 0 ACAERM Nn1ncc2c1[C@H](C(=O)[O-])CCC2 75945100 572924689 /nfs/dbraw/zinc/92/46/89/572924689.db2.gz SNXNCXZYBCZMBQ-ZCFIWIBFSA-N -1 0 181.195 0.101 10 0 ACAERM CC[C@](OC)(C(=O)[O-])[C@@H]1CCOC1 308193174 572924691 /nfs/dbraw/zinc/92/46/91/572924691.db2.gz PAZGLRWUOYMDGI-VXNVDRBHSA-N -1 0 188.223 0.903 10 0 ACAERM O=C([O-])c1ccc(O)c(=O)o1 141193146 572924712 /nfs/dbraw/zinc/92/47/12/572924712.db2.gz FRBVENQEOYXRBR-UHFFFAOYSA-N -1 0 156.093 0.044 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]1CO 141138494 572924786 /nfs/dbraw/zinc/92/47/86/572924786.db2.gz FREQHNJCYUFOQQ-RITPCOANSA-N -1 0 144.170 0.480 10 0 ACAERM CC[C@@](OC)(C(=O)[O-])[C@@H]1CCOC1 308193171 572924798 /nfs/dbraw/zinc/92/47/98/572924798.db2.gz PAZGLRWUOYMDGI-APPZFPTMSA-N -1 0 188.223 0.903 10 0 ACAERM N/C(=C\C(=O)[O-])C(F)F 141189083 572924958 /nfs/dbraw/zinc/92/49/58/572924958.db2.gz VNLIMQCOGZOAEV-UPHRSURJSA-N -1 0 137.085 0.179 10 0 ACAERM CC1C[NH+](CCOCCC(=O)[O-])C1 308194675 572925027 /nfs/dbraw/zinc/92/50/27/572925027.db2.gz LTUBYOGDTQJCKL-UHFFFAOYSA-N -1 0 187.239 0.429 10 0 ACAERM CC(=O)OC1(CC(=O)[O-])CC1 141201309 572925197 /nfs/dbraw/zinc/92/51/97/572925197.db2.gz XDHUHBOQQAYRGG-UHFFFAOYSA-N -1 0 158.153 0.557 10 0 ACAERM CC(=O)CC(C)(C)C(=O)C(=O)[O-] 238085630 572925429 /nfs/dbraw/zinc/92/54/29/572925429.db2.gz CUNLGIUNVDMQJD-UHFFFAOYSA-N -1 0 172.180 0.645 10 0 ACAERM Nc1ccc2c(cnn2CC(=O)[O-])c1 75937497 572925631 /nfs/dbraw/zinc/92/56/31/572925631.db2.gz CXVGUMROTFZVHM-UHFFFAOYSA-N -1 0 191.190 0.703 10 0 ACAERM CC(=O)O[C@H](CCF)C(=O)[O-] 238085342 572925651 /nfs/dbraw/zinc/92/56/51/572925651.db2.gz HNHBHOLNRRCOMQ-RXMQYKEDSA-N -1 0 164.132 0.362 10 0 ACAERM COC(=O)c1noc(C)c1C(=O)[O-] 141185020 572925710 /nfs/dbraw/zinc/92/57/10/572925710.db2.gz FWQYYMSCKNQDOS-UHFFFAOYSA-N -1 0 185.135 0.468 10 0 ACAERM Cc1cc2c(cc1O)NC(=O)C2=O 141296070 572926310 /nfs/dbraw/zinc/92/63/10/572926310.db2.gz TVXBIBZAXBENAX-UHFFFAOYSA-N -1 0 177.159 0.835 10 0 ACAERM O=CC=C([O-])c1cccnc1 141256714 572926451 /nfs/dbraw/zinc/92/64/51/572926451.db2.gz LBSAGHYXIJGANX-UHFFFAOYSA-N -1 0 148.141 0.667 10 0 ACAERM Cc1nc2cccc(C(=O)[O-])c2n1N 75972643 572926467 /nfs/dbraw/zinc/92/64/67/572926467.db2.gz YLKJJELKOBHMSI-UHFFFAOYSA-N -1 0 191.190 0.757 10 0 ACAERM COC[C@@H](O)CC1(C(=O)[O-])CCC1 86350114 572926489 /nfs/dbraw/zinc/92/64/89/572926489.db2.gz DWJRJAHMVQGJCJ-ZETCQYMHSA-N -1 0 188.223 0.639 10 0 ACAERM CC(C)[C@@H](N=[S@@](C)(N)=O)C(=O)[O-] 404505720 572926561 /nfs/dbraw/zinc/92/65/61/572926561.db2.gz AJXLXZVCUCFYOS-DAZVOFDJSA-N -1 0 194.256 0.067 10 0 ACAERM CCOCCOCC(=O)[N-]OCC 308191768 572926595 /nfs/dbraw/zinc/92/65/95/572926595.db2.gz OMIQGPZBQQEAQS-UHFFFAOYSA-N -1 0 191.227 0.107 10 0 ACAERM C[C@@H]1S[C@@]2(C(=O)[O-])NC[C@@H]12 141223064 572927395 /nfs/dbraw/zinc/92/73/95/572927395.db2.gz RWHMPWUCSPVLLH-FKZODXBYSA-N -1 0 159.210 0.122 10 0 ACAERM C/C(=C/C(=O)[O-])[C@H](C)O 116757755 572927481 /nfs/dbraw/zinc/92/74/81/572927481.db2.gz WLYZACQFLAGUBD-XUELKZDXSA-N -1 0 130.143 0.398 10 0 ACAERM O=C([O-])C1(CCOCCO)CCC1 86350259 572927500 /nfs/dbraw/zinc/92/75/00/572927500.db2.gz PJYCSBXKNYUMQP-UHFFFAOYSA-N -1 0 188.223 0.640 10 0 ACAERM COC[C@H](O)CC1(C(=O)[O-])CC1 86350368 572927855 /nfs/dbraw/zinc/92/78/55/572927855.db2.gz LOQPZZVTDZXKME-ZCFIWIBFSA-N -1 0 174.196 0.249 10 0 ACAERM CC/C=C\C[C@H](O)C(=O)[O-] 199378722 572927961 /nfs/dbraw/zinc/92/79/61/572927961.db2.gz FKPCFDDNKRYTPF-SYDCGGLASA-N -1 0 144.170 0.788 10 0 ACAERM COC(C)(C)CN/C=C/C(=O)[O-] 234582597 572928012 /nfs/dbraw/zinc/92/80/12/572928012.db2.gz AKWORYJTWLLHHZ-SNAWJCMRSA-N -1 0 173.212 0.599 10 0 ACAERM CC[C@@H](C)[C@H](C(=O)[O-])S(C)(=O)=O 86386942 572928325 /nfs/dbraw/zinc/92/83/25/572928325.db2.gz XFZLAKCVKIQVHT-PHDIDXHHSA-N -1 0 194.252 0.530 10 0 ACAERM CCC(=O)NCCOCCC(=O)[O-] 308201231 572928465 /nfs/dbraw/zinc/92/84/65/572928465.db2.gz PZZUJFCGJXZMEB-UHFFFAOYSA-N -1 0 189.211 0.004 10 0 ACAERM CC[C@H](C)[C@H](C(=O)[O-])S(C)(=O)=O 86386943 572929021 /nfs/dbraw/zinc/92/90/21/572929021.db2.gz XFZLAKCVKIQVHT-NTSWFWBYSA-N -1 0 194.252 0.530 10 0 ACAERM CC(C)(C)OC(=O)[C@@H](F)C(=O)[O-] 238094027 572929374 /nfs/dbraw/zinc/92/93/74/572929374.db2.gz HICNSKIRHDRCLZ-BYPYZUCNSA-N -1 0 178.159 0.751 10 0 ACAERM CC[C@H](C)[C@@H](C(=O)[O-])S(C)(=O)=O 86386940 572929835 /nfs/dbraw/zinc/92/98/35/572929835.db2.gz XFZLAKCVKIQVHT-WDSKDSINSA-N -1 0 194.252 0.530 10 0 ACAERM CC(C)(C)OC(=O)[C@H](F)C(=O)[O-] 238098403 572930154 /nfs/dbraw/zinc/93/01/54/572930154.db2.gz HICNSKIRHDRCLZ-SCSAIBSYSA-N -1 0 178.159 0.751 10 0 ACAERM CC[C@@H](C)[C@@H](C(=O)[O-])S(C)(=O)=O 86386937 572929736 /nfs/dbraw/zinc/92/97/36/572929736.db2.gz XFZLAKCVKIQVHT-RITPCOANSA-N -1 0 194.252 0.530 10 0 ACAERM C[C@@H](CCc1cnn(C)n1)C(=O)[O-] 308202848 572930159 /nfs/dbraw/zinc/93/01/59/572930159.db2.gz QXNBFFQIVIXQFT-LURJTMIESA-N -1 0 183.211 0.468 10 0 ACAERM Nn1c(CC(=O)[O-])nc2ccccc21 76004879 572930202 /nfs/dbraw/zinc/93/02/02/572930202.db2.gz HPWVVZWQMDZNLM-UHFFFAOYSA-N -1 0 191.190 0.377 10 0 ACAERM CCC[C@@](NC=O)(C(=O)[O-])C1CC1 308202268 572931532 /nfs/dbraw/zinc/93/15/32/572931532.db2.gz WBYQMZNZTYBDPP-VIFPVBQESA-N -1 0 185.223 0.766 10 0 ACAERM Cc1c(C(=O)[O-])nnn1CCCF 88026842 572931824 /nfs/dbraw/zinc/93/18/24/572931824.db2.gz LODXQUKKWCXMOV-UHFFFAOYSA-N -1 0 187.174 0.644 10 0 ACAERM C[C@H](CC(=O)[O-])[S@](=O)CCCF 88026564 572931845 /nfs/dbraw/zinc/93/18/45/572931845.db2.gz IDRANSJVAHTTHB-INWYIAFRSA-N -1 0 196.243 0.958 10 0 ACAERM O=C([O-])c1ccnn1CCCF 88025812 572931968 /nfs/dbraw/zinc/93/19/68/572931968.db2.gz GCSCFRQIIFWIEW-UHFFFAOYSA-N -1 0 172.159 0.941 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N1CCCF 88025802 572932051 /nfs/dbraw/zinc/93/20/51/572932051.db2.gz YJNSJRHSAALCLM-LURJTMIESA-N -1 0 189.186 0.422 10 0 ACAERM CCC[C@](NC=O)(C(=O)[O-])C1CC1 308202266 572932267 /nfs/dbraw/zinc/93/22/67/572932267.db2.gz WBYQMZNZTYBDPP-SECBINFHSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])CC[S@](=O)CCCF 88026539 572932288 /nfs/dbraw/zinc/93/22/88/572932288.db2.gz LBUYDRGFKVWWQL-NSHDSACASA-N -1 0 182.216 0.569 10 0 ACAERM C[C@@H](C(=O)[O-])[S@@](=O)CCCF 88026541 572932305 /nfs/dbraw/zinc/93/23/05/572932305.db2.gz IXXGXPSQDKGSCB-ULHQUTTKSA-N -1 0 182.216 0.568 10 0 ACAERM O=C([O-])c1ccc(=O)n(CCCF)c1 88025791 572932511 /nfs/dbraw/zinc/93/25/11/572932511.db2.gz OENISNWDELWJFL-UHFFFAOYSA-N -1 0 199.181 0.906 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N1CCCF 88025803 572932671 /nfs/dbraw/zinc/93/26/71/572932671.db2.gz YJNSJRHSAALCLM-ZCFIWIBFSA-N -1 0 189.186 0.422 10 0 ACAERM Cc1cn(CCCO)nc1C(=O)[O-] 308204815 572932700 /nfs/dbraw/zinc/93/27/00/572932700.db2.gz HDZICUNRJHIWNA-UHFFFAOYSA-N -1 0 184.195 0.272 10 0 ACAERM C[C@H](C(=O)[O-])[S@](=O)CCCF 88026544 572932752 /nfs/dbraw/zinc/93/27/52/572932752.db2.gz IXXGXPSQDKGSCB-GCXOYZPQSA-N -1 0 182.216 0.568 10 0 ACAERM C[C@@H](CC(=O)[O-])[S@](=O)CCCF 88026563 572932961 /nfs/dbraw/zinc/93/29/61/572932961.db2.gz IDRANSJVAHTTHB-QTTZVWFDSA-N -1 0 196.243 0.958 10 0 ACAERM C[C@@H](C[S@@](=O)CCCF)C(=O)[O-] 88026555 572933113 /nfs/dbraw/zinc/93/31/13/572933113.db2.gz IUWHFKAGVDHLEH-PWCHPLFNSA-N -1 0 196.243 0.815 10 0 ACAERM O=C([O-])CC[S@@](=O)CCCF 88026540 572933163 /nfs/dbraw/zinc/93/31/63/572933163.db2.gz LBUYDRGFKVWWQL-LLVKDONJSA-N -1 0 182.216 0.569 10 0 ACAERM C[C@H](CC(=O)[O-])[S@@](=O)CCCF 88026562 572933204 /nfs/dbraw/zinc/93/32/04/572933204.db2.gz IDRANSJVAHTTHB-SREIQFSDSA-N -1 0 196.243 0.958 10 0 ACAERM COc1cnn(C[C@H](C)C(=O)[O-])c1 308204687 572933304 /nfs/dbraw/zinc/93/33/04/572933304.db2.gz XQOAHODUVXAMEV-LURJTMIESA-N -1 0 184.195 0.612 10 0 ACAERM C[C@@H](C(=O)[O-])[S@](=O)CCCF 88026543 572933253 /nfs/dbraw/zinc/93/32/53/572933253.db2.gz IXXGXPSQDKGSCB-DYEAUMGKSA-N -1 0 182.216 0.568 10 0 ACAERM O=C([O-])c1cnn(CCCF)c1 88025794 572933286 /nfs/dbraw/zinc/93/32/86/572933286.db2.gz VEFKUHWCHFKXID-UHFFFAOYSA-N -1 0 172.159 0.941 10 0 ACAERM O=C([O-])c1cccn(CCCF)c1=O 88025799 572933479 /nfs/dbraw/zinc/93/34/79/572933479.db2.gz HJRGGRTVICEFLX-UHFFFAOYSA-N -1 0 199.181 0.906 10 0 ACAERM C[C@H](C[S@](=O)CCCF)C(=O)[O-] 88026558 572933498 /nfs/dbraw/zinc/93/34/98/572933498.db2.gz IUWHFKAGVDHLEH-INWYIAFRSA-N -1 0 196.243 0.815 10 0 ACAERM C[C@H](C[S@@](=O)CCCF)C(=O)[O-] 88026556 572933598 /nfs/dbraw/zinc/93/35/98/572933598.db2.gz IUWHFKAGVDHLEH-SREIQFSDSA-N -1 0 196.243 0.815 10 0 ACAERM O=C([O-])CCCc1cnccn1 116766527 572933735 /nfs/dbraw/zinc/93/37/35/572933735.db2.gz BZBFTJPMOATYLJ-UHFFFAOYSA-N -1 0 166.180 0.884 10 0 ACAERM O=C([O-])[C@@H](CC1CC1)n1cnnc1 308204744 572934145 /nfs/dbraw/zinc/93/41/45/572934145.db2.gz XTWBLFGWNOMDNQ-SSDOTTSWSA-N -1 0 181.195 0.704 10 0 ACAERM CC(C)CC[C@H](O)[C@H](O)C(=O)[O-] 238124148 572934550 /nfs/dbraw/zinc/93/45/50/572934550.db2.gz GGZLDTFSYRKUEP-BQBZGAKWSA-N -1 0 176.212 0.229 10 0 ACAERM CC(C)(C)SC[C@@H](NO)C(=O)[O-] 238125474 572934562 /nfs/dbraw/zinc/93/45/62/572934562.db2.gz CWVMZUKBUNWCGH-RXMQYKEDSA-N -1 0 193.268 0.950 10 0 ACAERM CC(C)CC(=O)C[C@@](C)(O)C(=O)[O-] 238121021 572934748 /nfs/dbraw/zinc/93/47/48/572934748.db2.gz IUQXVSOAJPJWJJ-SECBINFHSA-N -1 0 188.223 0.827 10 0 ACAERM C/C(=C\Cn1ncccc1=O)C(=O)[O-] 84001959 572934930 /nfs/dbraw/zinc/93/49/30/572934930.db2.gz DIZPARLGMVHCIN-QPJJXVBHSA-N -1 0 194.190 0.274 10 0 ACAERM Cc1cccc(=O)n1C[C@H](C)C(=O)[O-] 57896727 572935629 /nfs/dbraw/zinc/93/56/29/572935629.db2.gz OXVBSKZHFAJDOB-ZETCQYMHSA-N -1 0 195.218 0.877 10 0 ACAERM CC(C)(C)SC[C@H](NO)C(=O)[O-] 238125713 572935657 /nfs/dbraw/zinc/93/56/57/572935657.db2.gz CWVMZUKBUNWCGH-YFKPBYRVSA-N -1 0 193.268 0.950 10 0 ACAERM O=C([O-])COCO[C@@H]1CCCOC1 308206984 572936425 /nfs/dbraw/zinc/93/64/25/572936425.db2.gz IQRRSYXMQIRMSG-SSDOTTSWSA-N -1 0 190.195 0.241 10 0 ACAERM CC(C)(C)OC[C@](C)(CO)C(=O)[O-] 238114114 572936981 /nfs/dbraw/zinc/93/69/81/572936981.db2.gz UVWXAWPLLLFIAW-VIFPVBQESA-N -1 0 190.239 0.885 10 0 ACAERM CC(C)(C)OC[C@@H](NC=O)C(=O)[O-] 238112724 572937021 /nfs/dbraw/zinc/93/70/21/572937021.db2.gz KWQYXGHSGCIQKL-ZCFIWIBFSA-N -1 0 189.211 0.001 10 0 ACAERM CCCC[C@@H](C)NC(=O)C(=O)[O-] 50890748 572937322 /nfs/dbraw/zinc/93/73/22/572937322.db2.gz JEWALAROVYLXBL-ZCFIWIBFSA-N -1 0 173.212 0.766 10 0 ACAERM CC[C@@H](C(=O)[O-])n1cc(OC)cn1 308195717 572937342 /nfs/dbraw/zinc/93/73/42/572937342.db2.gz QUSWHEVUOFZDMM-ZETCQYMHSA-N -1 0 184.195 0.927 10 0 ACAERM CC[C@H](C(=O)[O-])n1cc(OC)cn1 308195716 572937994 /nfs/dbraw/zinc/93/79/94/572937994.db2.gz QUSWHEVUOFZDMM-SSDOTTSWSA-N -1 0 184.195 0.927 10 0 ACAERM CC(C)CC[C@@H](O)[C@@H](O)C(=O)[O-] 238115709 572938070 /nfs/dbraw/zinc/93/80/70/572938070.db2.gz GGZLDTFSYRKUEP-RNFRBKRXSA-N -1 0 176.212 0.229 10 0 ACAERM CC(C)CC[C@@H](O)[C@H](O)C(=O)[O-] 238115917 572938170 /nfs/dbraw/zinc/93/81/70/572938170.db2.gz GGZLDTFSYRKUEP-RQJHMYQMSA-N -1 0 176.212 0.229 10 0 ACAERM CCOC(=O)[C@@H](CC)c1n[nH]c(=O)[n-]1 86436504 572938363 /nfs/dbraw/zinc/93/83/63/572938363.db2.gz QGKQSVDMIZGKNO-YFKPBYRVSA-N -1 0 199.210 0.155 10 0 ACAERM CC(=O)C[C@@H](SC(C)=O)C(=O)[O-] 238115246 572938659 /nfs/dbraw/zinc/93/86/59/572938659.db2.gz MTENMDXREJFOEE-ZCFIWIBFSA-N -1 0 190.220 0.698 10 0 ACAERM CC(C)(C)OC[C@@](C)(CO)C(=O)[O-] 238113220 572938693 /nfs/dbraw/zinc/93/86/93/572938693.db2.gz UVWXAWPLLLFIAW-SECBINFHSA-N -1 0 190.239 0.885 10 0 ACAERM COCCCC(=O)C(F)(F)C(=O)[O-] 308196140 572938865 /nfs/dbraw/zinc/93/88/65/572938865.db2.gz RCFJZDOMLLVJRH-UHFFFAOYSA-N -1 0 196.149 0.702 10 0 ACAERM [NH3+][C@H](C/C(=C/C1CC1)C(=O)[O-])C(=O)[O-] 211638851 572939153 /nfs/dbraw/zinc/93/91/53/572939153.db2.gz VJDGKORBDHKNKT-FXHNIGACSA-N -1 0 199.206 0.209 10 0 ACAERM CN(CCO)c1ccccc1C(=O)[O-] 50913168 572939787 /nfs/dbraw/zinc/93/97/87/572939787.db2.gz LWKPALJQODPVQG-UHFFFAOYSA-N -1 0 195.218 0.813 10 0 ACAERM CONC(=O)CC1(C(=O)[O-])CCC1 308198531 572941336 /nfs/dbraw/zinc/94/13/36/572941336.db2.gz OJROYDVTEBNOEC-UHFFFAOYSA-N -1 0 187.195 0.309 10 0 ACAERM CCOC(=O)NC1(C(=O)[O-])CCC1 88048745 572942493 /nfs/dbraw/zinc/94/24/93/572942493.db2.gz XDCIIWGJIMGLIR-UHFFFAOYSA-N -1 0 187.195 0.740 10 0 ACAERM NC(=O)NCC1(CC(=O)[O-])CCC1 88048761 572943227 /nfs/dbraw/zinc/94/32/27/572943227.db2.gz LDCKRZYJIFBCNR-UHFFFAOYSA-N -1 0 186.211 0.300 10 0 ACAERM O=C([O-])CC1(Cn2cnnc2)CCC1 88049555 572942628 /nfs/dbraw/zinc/94/26/28/572942628.db2.gz NQIPLHFZURLQJW-UHFFFAOYSA-N -1 0 195.222 0.923 10 0 ACAERM C=CC(=O)NCC1(CC(=O)[O-])CCC1 88048723 572943353 /nfs/dbraw/zinc/94/33/53/572943353.db2.gz MLNDNFCARCZJIG-UHFFFAOYSA-N -1 0 197.234 0.934 10 0 ACAERM O=CNCC1(CC(=O)[O-])CCC1 88048733 572943518 /nfs/dbraw/zinc/94/35/18/572943518.db2.gz XRCMKJLWBUECGR-UHFFFAOYSA-N -1 0 171.196 0.377 10 0 ACAERM CC/C=C/C(=O)N[C@H](C)CC(=O)[O-] 308212519 572944480 /nfs/dbraw/zinc/94/44/80/572944480.db2.gz HCQYRESALSIILG-SMMXGFFBSA-N -1 0 185.223 0.932 10 0 ACAERM CCCNC(=O)NC/C=C/C(=O)[O-] 308212070 572944976 /nfs/dbraw/zinc/94/49/76/572944976.db2.gz LQBJGRMVHSIXRH-ONEGZZNKSA-N -1 0 186.211 0.336 10 0 ACAERM CC[C@H](C)O[N-]C(=O)[C@@H](O)C(C)C 308207494 572945256 /nfs/dbraw/zinc/94/52/56/572945256.db2.gz DEDZVUADFCTYPN-YUMQZZPRSA-N -1 0 189.255 0.850 10 0 ACAERM O=C([O-])C1(NCc2ncno2)CCC1 88049796 572945445 /nfs/dbraw/zinc/94/54/45/572945445.db2.gz JGDRROWBVVVZBO-UHFFFAOYSA-N -1 0 197.194 0.167 10 0 ACAERM O=C([O-])C1(NCc2ccno2)CCC1 88049618 572945532 /nfs/dbraw/zinc/94/55/32/572945532.db2.gz TXOLVCYUBAUGQV-UHFFFAOYSA-N -1 0 196.206 0.772 10 0 ACAERM CC(C)COCC[C@](C)(O)C(=O)[O-] 238151130 572953798 /nfs/dbraw/zinc/95/37/98/572953798.db2.gz TYULZKYQHJRMGV-VIFPVBQESA-N -1 0 190.239 0.885 10 0 ACAERM O=C([O-])c1coc([C@H]2COCCN2)n1 76137170 572946716 /nfs/dbraw/zinc/94/67/16/572946716.db2.gz HCAYAOYOJFBLGQ-RXMQYKEDSA-N -1 0 198.178 0.034 10 0 ACAERM O=C([O-])c1coc([C@@H]2COCCN2)n1 76137169 572946880 /nfs/dbraw/zinc/94/68/80/572946880.db2.gz HCAYAOYOJFBLGQ-YFKPBYRVSA-N -1 0 198.178 0.034 10 0 ACAERM CC(C)(SCC(N)=S)C(=O)[O-] 58260260 572947028 /nfs/dbraw/zinc/94/70/28/572947028.db2.gz IWTNROFTODDEDT-UHFFFAOYSA-N -1 0 193.293 0.869 10 0 ACAERM Cc1ccc(O)c(C[C@@H](O)C(=O)[O-])c1 76164096 572947057 /nfs/dbraw/zinc/94/70/57/572947057.db2.gz LYGIAEOJTKYLEG-SECBINFHSA-N -1 0 196.202 0.689 10 0 ACAERM Cc1n[nH]c(C)c1C[C@@H](O)C(=O)[O-] 76164086 572947167 /nfs/dbraw/zinc/94/71/67/572947167.db2.gz RIABQHHUHNZCNP-SSDOTTSWSA-N -1 0 184.195 0.015 10 0 ACAERM Cc1nc(C[C@H](O)C(=O)[O-])n(C)c1C 76164385 572947268 /nfs/dbraw/zinc/94/72/68/572947268.db2.gz JDSFOHAAAZVONR-ZETCQYMHSA-N -1 0 198.222 0.025 10 0 ACAERM Cc1ccc(N)c(C[C@@H](O)C(=O)[O-])c1 76164092 572947278 /nfs/dbraw/zinc/94/72/78/572947278.db2.gz SRVGSCNRUFJNMG-SECBINFHSA-N -1 0 195.218 0.565 10 0 ACAERM Cc1cnc(C[C@H](O)C(=O)[O-])s1 76164295 572947324 /nfs/dbraw/zinc/94/73/24/572947324.db2.gz PJTPNCDRJUJVJJ-YFKPBYRVSA-N -1 0 187.220 0.440 10 0 ACAERM CC(C)(C)n1nccc1[C@H](O)C(=O)[O-] 76163844 572947807 /nfs/dbraw/zinc/94/78/07/572947807.db2.gz KEGNSODNYSOJRF-ZETCQYMHSA-N -1 0 198.222 0.756 10 0 ACAERM C/C=C\[C@@H](O)[C@@H](C)C(=O)[O-] 211679247 572947392 /nfs/dbraw/zinc/94/73/92/572947392.db2.gz MOILFTNPYDAQJN-BIVJQQCZSA-N -1 0 144.170 0.644 10 0 ACAERM C[C@@H](SCC(N)=S)C(=O)[O-] 58260257 572947688 /nfs/dbraw/zinc/94/76/88/572947688.db2.gz YELKFDKZTRXXKO-GSVOUGTGSA-N -1 0 179.266 0.479 10 0 ACAERM CC(C)n1ccnc1C[C@@H](O)C(=O)[O-] 76164460 572947728 /nfs/dbraw/zinc/94/77/28/572947728.db2.gz MTLITQDOEPTCTH-SSDOTTSWSA-N -1 0 198.222 0.452 10 0 ACAERM Cc1nc([C@H](O)C(=O)[O-])oc1C 76163876 572947737 /nfs/dbraw/zinc/94/77/37/572947737.db2.gz CTDCUKFNPBEBBX-YFKPBYRVSA-N -1 0 171.152 0.409 10 0 ACAERM Nc1ccc(F)cc1[C@H](O)C(=O)[O-] 76163940 572947849 /nfs/dbraw/zinc/94/78/49/572947849.db2.gz KLTRNUOMIRYAIG-ZETCQYMHSA-N -1 0 185.154 0.526 10 0 ACAERM Cc1n[nH]c(C)c1C[C@H](O)C(=O)[O-] 76164085 572947996 /nfs/dbraw/zinc/94/79/96/572947996.db2.gz RIABQHHUHNZCNP-ZETCQYMHSA-N -1 0 184.195 0.015 10 0 ACAERM Cc1ccc(C[C@@H](O)C(=O)[O-])nc1 76164290 572948035 /nfs/dbraw/zinc/94/80/35/572948035.db2.gz KHOLHIJZNVVHRD-MRVPVSSYSA-N -1 0 181.191 0.378 10 0 ACAERM CC(C)C[C@H](O)[C@@H](O)CC(=O)[O-] 238142650 572948080 /nfs/dbraw/zinc/94/80/80/572948080.db2.gz FMPZYBXCOPAQBJ-BQBZGAKWSA-N -1 0 176.212 0.229 10 0 ACAERM Cc1ccc(O)c(C[C@H](O)C(=O)[O-])c1 76164095 572948096 /nfs/dbraw/zinc/94/80/96/572948096.db2.gz LYGIAEOJTKYLEG-VIFPVBQESA-N -1 0 196.202 0.689 10 0 ACAERM Cc1nnc([C@@H](N)C(=O)[O-])n1C1CC1 76135763 572948194 /nfs/dbraw/zinc/94/81/94/572948194.db2.gz SWRWHUXYKVEWTM-ZCFIWIBFSA-N -1 0 196.210 0.006 10 0 ACAERM O=C([O-])[C@@H](O)Cc1nccn1C1CC1 76164267 572948202 /nfs/dbraw/zinc/94/82/02/572948202.db2.gz LOCSNNJNRSIPJK-ZETCQYMHSA-N -1 0 196.206 0.206 10 0 ACAERM Cc1nnc([C@H](N)C(=O)[O-])n1C1CC1 76135762 572948295 /nfs/dbraw/zinc/94/82/95/572948295.db2.gz SWRWHUXYKVEWTM-LURJTMIESA-N -1 0 196.210 0.006 10 0 ACAERM Cc1ccc(C[C@H](O)C(=O)[O-])nc1 76164289 572948422 /nfs/dbraw/zinc/94/84/22/572948422.db2.gz KHOLHIJZNVVHRD-QMMMGPOBSA-N -1 0 181.191 0.378 10 0 ACAERM Cc1ccc(N)cc1C[C@@H](O)C(=O)[O-] 76164094 572948441 /nfs/dbraw/zinc/94/84/41/572948441.db2.gz QEXXVVPVWGZZKE-SECBINFHSA-N -1 0 195.218 0.565 10 0 ACAERM CC(C)n1ccnc1C[C@H](O)C(=O)[O-] 76164459 572948461 /nfs/dbraw/zinc/94/84/61/572948461.db2.gz MTLITQDOEPTCTH-ZETCQYMHSA-N -1 0 198.222 0.452 10 0 ACAERM Cc1nc(C[C@@H](O)C(=O)[O-])n(C)c1C 76164386 572948813 /nfs/dbraw/zinc/94/88/13/572948813.db2.gz JDSFOHAAAZVONR-SSDOTTSWSA-N -1 0 198.222 0.025 10 0 ACAERM O=C([O-])[C@H](O)Cc1nccn1C1CC1 76164268 572948862 /nfs/dbraw/zinc/94/88/62/572948862.db2.gz LOCSNNJNRSIPJK-SSDOTTSWSA-N -1 0 196.206 0.206 10 0 ACAERM O=C([O-])[C@H](O)c1ccnn1C1CC1 76163837 572948934 /nfs/dbraw/zinc/94/89/34/572948934.db2.gz JLWOGWNXCDSBMG-SSDOTTSWSA-N -1 0 182.179 0.336 10 0 ACAERM C=Cn1ccnc1[C@H](N)C(=O)[O-] 76135594 572948966 /nfs/dbraw/zinc/94/89/66/572948966.db2.gz UFPLXRCIWWUWCV-YFKPBYRVSA-N -1 0 167.168 0.068 10 0 ACAERM CC(C)n1nccc1C[C@@H](O)C(=O)[O-] 76164652 572949189 /nfs/dbraw/zinc/94/91/89/572949189.db2.gz KAYDIWQUXXHLET-MRVPVSSYSA-N -1 0 198.222 0.452 10 0 ACAERM O=C([O-])[C@H](O)COC1CCCCC1 308214909 572949442 /nfs/dbraw/zinc/94/94/42/572949442.db2.gz YZJIOCIQBDJBAO-MRVPVSSYSA-N -1 0 188.223 0.781 10 0 ACAERM C[C@@](O)(CC1CC1)S(=O)(=O)[O-] 235420326 572949887 /nfs/dbraw/zinc/94/98/87/572949887.db2.gz NNVUNAMCJBAGHX-LURJTMIESA-N -1 0 180.225 0.383 10 0 ACAERM Cc1nc([C@@H](O)C(=O)[O-])sc1C 76163467 572950135 /nfs/dbraw/zinc/95/01/35/572950135.db2.gz FJDYIIYRFRXMBN-RXMQYKEDSA-N -1 0 187.220 0.878 10 0 ACAERM CC(C)OCCC[C@@H](O)C(=O)[O-] 689600564 572950281 /nfs/dbraw/zinc/95/02/81/572950281.db2.gz PPGJTOBEHNDPQY-SSDOTTSWSA-N -1 0 176.212 0.637 10 0 ACAERM C=Cn1ccnc1[C@@H](O)C(=O)[O-] 76163561 572950572 /nfs/dbraw/zinc/95/05/72/572950572.db2.gz JDFDRAGILJXXNI-RXMQYKEDSA-N -1 0 168.152 0.102 10 0 ACAERM Cc1nnc([C@H](O)C(=O)[O-])n1C1CC1 76163750 572950703 /nfs/dbraw/zinc/95/07/03/572950703.db2.gz KYAQNEUIZLAAPE-LURJTMIESA-N -1 0 197.194 0.039 10 0 ACAERM CN[C@@H](C(=O)[O-])c1ncco1 76172863 572950788 /nfs/dbraw/zinc/95/07/88/572950788.db2.gz WTZDYVOGZJDCPJ-SCSAIBSYSA-N -1 0 156.141 0.020 10 0 ACAERM Cc1nc([C@H](O)C(=O)[O-])sc1C 76163466 572950853 /nfs/dbraw/zinc/95/08/53/572950853.db2.gz FJDYIIYRFRXMBN-YFKPBYRVSA-N -1 0 187.220 0.878 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2c(c1)CCN2 76163326 572950891 /nfs/dbraw/zinc/95/08/91/572950891.db2.gz VTGYTKMHWKQOKU-VIFPVBQESA-N -1 0 193.202 0.773 10 0 ACAERM C=Cn1ccnc1[C@H](O)C(=O)[O-] 76163560 572950998 /nfs/dbraw/zinc/95/09/98/572950998.db2.gz JDFDRAGILJXXNI-YFKPBYRVSA-N -1 0 168.152 0.102 10 0 ACAERM CC(C)OCCC[C@H](O)C(=O)[O-] 689600583 572951050 /nfs/dbraw/zinc/95/10/50/572951050.db2.gz PPGJTOBEHNDPQY-ZETCQYMHSA-N -1 0 176.212 0.637 10 0 ACAERM CN[C@H](C(=O)[O-])c1ncco1 76172861 572951107 /nfs/dbraw/zinc/95/11/07/572951107.db2.gz WTZDYVOGZJDCPJ-BYPYZUCNSA-N -1 0 156.141 0.020 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nc(C)c(C)o1 76172872 572951192 /nfs/dbraw/zinc/95/11/92/572951192.db2.gz GGPPUKNOJGDWPK-ZCFIWIBFSA-N -1 0 184.195 0.637 10 0 ACAERM CN(C)c1ccccc1[C@@H](O)C(=O)[O-] 76163329 572951214 /nfs/dbraw/zinc/95/12/14/572951214.db2.gz CUPIWUXBYHBZMA-SECBINFHSA-N -1 0 195.218 0.871 10 0 ACAERM CN(C)c1ccccc1[C@H](O)C(=O)[O-] 76163328 572951271 /nfs/dbraw/zinc/95/12/71/572951271.db2.gz CUPIWUXBYHBZMA-VIFPVBQESA-N -1 0 195.218 0.871 10 0 ACAERM CC(C)C[C@@H](NC(=O)NO)C(=O)[O-] 238143129 572951302 /nfs/dbraw/zinc/95/13/02/572951302.db2.gz XFTPENMGFJQKSZ-RXMQYKEDSA-N -1 0 190.199 0.174 10 0 ACAERM CC(C)n1ccnc1[C@@H](O)C(=O)[O-] 76163637 572951371 /nfs/dbraw/zinc/95/13/71/572951371.db2.gz ZDBTWCXISMAWRP-ZCFIWIBFSA-N -1 0 184.195 0.582 10 0 ACAERM Cc1nnc([C@@H](O)C(=O)[O-])n1C1CC1 76163751 572951377 /nfs/dbraw/zinc/95/13/77/572951377.db2.gz KYAQNEUIZLAAPE-ZCFIWIBFSA-N -1 0 197.194 0.039 10 0 ACAERM Nc1cccc(F)c1[C@@H](O)C(=O)[O-] 713794376 572952715 /nfs/dbraw/zinc/95/27/15/572952715.db2.gz FTRCNEMHUYGASV-SSDOTTSWSA-N -1 0 185.154 0.526 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nc(C)co1 76172868 572951524 /nfs/dbraw/zinc/95/15/24/572951524.db2.gz LTZWVBGICJZMQH-RXMQYKEDSA-N -1 0 170.168 0.328 10 0 ACAERM CN[C@H](C(=O)[O-])c1nc(C)co1 76172865 572951577 /nfs/dbraw/zinc/95/15/77/572951577.db2.gz LTZWVBGICJZMQH-YFKPBYRVSA-N -1 0 170.168 0.328 10 0 ACAERM CC(C)n1ccnc1[C@H](O)C(=O)[O-] 76163636 572951674 /nfs/dbraw/zinc/95/16/74/572951674.db2.gz ZDBTWCXISMAWRP-LURJTMIESA-N -1 0 184.195 0.582 10 0 ACAERM CCn1ccnc1[C@@H](NC)C(=O)[O-] 76172165 572952717 /nfs/dbraw/zinc/95/27/17/572952717.db2.gz VUOIVMRUQFDFMC-ZCFIWIBFSA-N -1 0 183.211 0.248 10 0 ACAERM C[C@@](NN)(C(=O)[O-])c1cccs1 58520472 572952112 /nfs/dbraw/zinc/95/21/12/572952112.db2.gz QGVDDJOBXKFTBR-ZETCQYMHSA-N -1 0 186.236 0.511 10 0 ACAERM Cc1nnc(C[C@H](C)C(=O)[O-])o1 58518374 572952137 /nfs/dbraw/zinc/95/21/37/572952137.db2.gz ZYTMMUQFISTBQF-BYPYZUCNSA-N -1 0 170.168 0.641 10 0 ACAERM CN[C@H](C(=O)[O-])c1nccn1C(C)C 76172324 572952232 /nfs/dbraw/zinc/95/22/32/572952232.db2.gz CHQTVCDUDJPLQX-ZETCQYMHSA-N -1 0 197.238 0.809 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nccn1C(C)C 76172326 572952307 /nfs/dbraw/zinc/95/23/07/572952307.db2.gz CHQTVCDUDJPLQX-SSDOTTSWSA-N -1 0 197.238 0.809 10 0 ACAERM C[C@](NN)(C(=O)[O-])c1cccs1 58520469 572952357 /nfs/dbraw/zinc/95/23/57/572952357.db2.gz QGVDDJOBXKFTBR-SSDOTTSWSA-N -1 0 186.236 0.511 10 0 ACAERM CC1=C(C(=O)[O-])CC(=O)N1C1CC1 58519771 572952502 /nfs/dbraw/zinc/95/25/02/572952502.db2.gz VWRGTQKLZOYIFO-UHFFFAOYSA-N -1 0 181.191 0.740 10 0 ACAERM CN[C@H](C(=O)[O-])c1nc(C)c(C)n1C 76172147 572952509 /nfs/dbraw/zinc/95/25/09/572952509.db2.gz ITHANEYKUJIQHI-ZETCQYMHSA-N -1 0 197.238 0.382 10 0 ACAERM Nc1cccc(F)c1[C@H](O)C(=O)[O-] 713794377 572952927 /nfs/dbraw/zinc/95/29/27/572952927.db2.gz FTRCNEMHUYGASV-ZETCQYMHSA-N -1 0 185.154 0.526 10 0 ACAERM CCn1ccnc1[C@H](NC)C(=O)[O-] 76172162 572952939 /nfs/dbraw/zinc/95/29/39/572952939.db2.gz VUOIVMRUQFDFMC-LURJTMIESA-N -1 0 183.211 0.248 10 0 ACAERM Cc1ccc([C@H](NN)C(=O)[O-])cc1 58519502 572953199 /nfs/dbraw/zinc/95/31/99/572953199.db2.gz PYRLNPAPJDEBNT-QMMMGPOBSA-N -1 0 180.207 0.584 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nc(C)c(C)n1C 76172149 572953322 /nfs/dbraw/zinc/95/33/22/572953322.db2.gz ITHANEYKUJIQHI-SSDOTTSWSA-N -1 0 197.238 0.382 10 0 ACAERM CC(=O)c1cccnc1OCC(=O)[O-] 238151237 572954023 /nfs/dbraw/zinc/95/40/23/572954023.db2.gz VQCNBUYWSHDFRO-UHFFFAOYSA-N -1 0 195.174 0.748 10 0 ACAERM CC(C)(C)[C@@H]([NH2+]CC(=O)[O-])C(=O)[O-] 238145259 572954038 /nfs/dbraw/zinc/95/40/38/572954038.db2.gz FSHMWEGNSINDKS-LURJTMIESA-N -1 0 189.211 0.160 10 0 ACAERM CC(C)NC(=O)O[C@H](C)CC(=O)[O-] 238151262 572954214 /nfs/dbraw/zinc/95/42/14/572954214.db2.gz RBYVJRLXKBLKNJ-ZCFIWIBFSA-N -1 0 189.211 0.984 10 0 ACAERM CC(C)NC(=O)O[C@@H](C)CC(=O)[O-] 238151176 572954765 /nfs/dbraw/zinc/95/47/65/572954765.db2.gz RBYVJRLXKBLKNJ-LURJTMIESA-N -1 0 189.211 0.984 10 0 ACAERM CC(C)COC(=O)c1c(N)[nH][nH]c1=O 238148633 572955074 /nfs/dbraw/zinc/95/50/74/572955074.db2.gz GYROHSRXMGKOQW-UHFFFAOYSA-N -1 0 199.210 0.098 10 0 ACAERM CC(C)COC(=S)NCC(=O)[O-] 238149249 572955353 /nfs/dbraw/zinc/95/53/53/572955353.db2.gz VWXQBGSMGPUGBN-UHFFFAOYSA-N -1 0 191.252 0.618 10 0 ACAERM CC(C)C[C@@H](O)[C@H](O)CC(=O)[O-] 238152788 572955414 /nfs/dbraw/zinc/95/54/14/572955414.db2.gz FMPZYBXCOPAQBJ-RNFRBKRXSA-N -1 0 176.212 0.229 10 0 ACAERM CC(C)COCC[C@@](C)(O)C(=O)[O-] 238151050 572955766 /nfs/dbraw/zinc/95/57/66/572955766.db2.gz TYULZKYQHJRMGV-SECBINFHSA-N -1 0 190.239 0.885 10 0 ACAERM COC1CC(N/C=C/C(=O)[O-])C1 234643218 572955708 /nfs/dbraw/zinc/95/57/08/572955708.db2.gz RFBZNLQIVQWKOM-NSCUHMNNSA-N -1 0 171.196 0.352 10 0 ACAERM CC(C)(C)COC(=O)NCC(=O)[O-] 238152442 572955937 /nfs/dbraw/zinc/95/59/37/572955937.db2.gz PKKZZEIMHJDCAW-UHFFFAOYSA-N -1 0 189.211 0.843 10 0 ACAERM CC(C)[C@H](C[NH2+]CC(=O)[O-])C(=O)[O-] 238154219 572955993 /nfs/dbraw/zinc/95/59/93/572955993.db2.gz BCJXKQOYDGGDEF-LURJTMIESA-N -1 0 189.211 0.017 10 0 ACAERM CC(C)[C@@H](C[NH2+]CC(=O)[O-])C(=O)[O-] 238150925 572956008 /nfs/dbraw/zinc/95/60/08/572956008.db2.gz BCJXKQOYDGGDEF-ZCFIWIBFSA-N -1 0 189.211 0.017 10 0 ACAERM CC(=O)OC[C@@H]1C=C[C@@H]1C(=O)[O-] 238154588 572956187 /nfs/dbraw/zinc/95/61/87/572956187.db2.gz CPBLXJWOWUBYEV-BQBZGAKWSA-N -1 0 170.164 0.436 10 0 ACAERM CC(=O)OC[C@@H]1C=C[C@H]1C(=O)[O-] 238154617 572956192 /nfs/dbraw/zinc/95/61/92/572956192.db2.gz CPBLXJWOWUBYEV-NKWVEPMBSA-N -1 0 170.164 0.436 10 0 ACAERM CC(C)NC(=O)OC(C)(C)C(=O)[O-] 238150683 572956387 /nfs/dbraw/zinc/95/63/87/572956387.db2.gz XTKCUXZALIUEHK-UHFFFAOYSA-N -1 0 189.211 0.984 10 0 ACAERM C=CC(=O)N(C)[C@@H](C(=O)[O-])C(C)C 238157683 572956716 /nfs/dbraw/zinc/95/67/16/572956716.db2.gz QHIRKFUZUPFRCC-MRVPVSSYSA-N -1 0 185.223 0.740 10 0 ACAERM CC(=O)OC[C@H]1C=C[C@H](C(=O)[O-])C1 238158372 572956916 /nfs/dbraw/zinc/95/69/16/572956916.db2.gz LNUFSEGCQKSEQZ-YUMQZZPRSA-N -1 0 184.191 0.826 10 0 ACAERM Cn1nc2cnn(C)c2c1C(=O)[O-] 208270892 572956995 /nfs/dbraw/zinc/95/69/95/572956995.db2.gz RRSTWRABQBMHQN-UHFFFAOYSA-N -1 0 180.167 0.005 10 0 ACAERM CC(C)C[C@@H](O)[C@@H](O)CC(=O)[O-] 238152027 572957126 /nfs/dbraw/zinc/95/71/26/572957126.db2.gz FMPZYBXCOPAQBJ-RQJHMYQMSA-N -1 0 176.212 0.229 10 0 ACAERM CC(=O)OC[C@@H]1CC[C@@H]1C(=O)[O-] 238156299 572957687 /nfs/dbraw/zinc/95/76/87/572957687.db2.gz BGPSCMWLETVELC-BQBZGAKWSA-N -1 0 172.180 0.660 10 0 ACAERM Cn1cc2c(n1)c(C(=O)[O-])nn2C 208270949 572957798 /nfs/dbraw/zinc/95/77/98/572957798.db2.gz YINOKLUVWUUMBW-UHFFFAOYSA-N -1 0 180.167 0.005 10 0 ACAERM Cn1nc(C(=O)[O-])c2c1cnn2C 208270840 572957784 /nfs/dbraw/zinc/95/77/84/572957784.db2.gz IWUDTVRXXULLNU-UHFFFAOYSA-N -1 0 180.167 0.005 10 0 ACAERM CC(=O)c1ccncc1OCC(=O)[O-] 238152010 572958020 /nfs/dbraw/zinc/95/80/20/572958020.db2.gz HCEIPABTJLWQJT-UHFFFAOYSA-N -1 0 195.174 0.748 10 0 ACAERM CC(C)CCCc1nc(N)nc(=O)[n-]1 238152061 572958132 /nfs/dbraw/zinc/95/81/32/572958132.db2.gz ZLEJUGTUKUDQLY-UHFFFAOYSA-N -1 0 196.254 0.726 10 0 ACAERM CC(=O)OC[C@@H]1CC[C@H]1C(=O)[O-] 238158011 572958144 /nfs/dbraw/zinc/95/81/44/572958144.db2.gz BGPSCMWLETVELC-NKWVEPMBSA-N -1 0 172.180 0.660 10 0 ACAERM CC(C)CCOc1nc(O)cc(=O)[n-]1 238163110 572958199 /nfs/dbraw/zinc/95/81/99/572958199.db2.gz FWXWZWVEADIADE-UHFFFAOYSA-N -1 0 198.222 0.452 10 0 ACAERM CC(=O)C[C@@](O)(CC(C)C)C(=O)[O-] 238163683 572958373 /nfs/dbraw/zinc/95/83/73/572958373.db2.gz CFOLRUYGKIKPSS-VIFPVBQESA-N -1 0 188.223 0.827 10 0 ACAERM CO[C@@H](C)c1noc(CC(=O)[O-])n1 86574204 572958471 /nfs/dbraw/zinc/95/84/71/572958471.db2.gz SDLZVIUDIHFQNU-BYPYZUCNSA-N -1 0 186.167 0.404 10 0 ACAERM CC(C)(Cn1ccnc1CO)C(=O)[O-] 86595397 572960712 /nfs/dbraw/zinc/96/07/12/572960712.db2.gz HPOULRRDWLIPDW-UHFFFAOYSA-N -1 0 198.222 0.486 10 0 ACAERM CO[C@H](C)c1noc(CC(=O)[O-])n1 86574205 572958604 /nfs/dbraw/zinc/95/86/04/572958604.db2.gz SDLZVIUDIHFQNU-SCSAIBSYSA-N -1 0 186.167 0.404 10 0 ACAERM CC(C)[C@@H]1NC(=O)[C@H]1CCC(=O)[O-] 238166642 572960861 /nfs/dbraw/zinc/96/08/61/572960861.db2.gz JHJQZMDCCROYDS-XPUUQOCRSA-N -1 0 185.223 0.622 10 0 ACAERM CC(=O)OC[C@H]1CC[C@@H]1C(=O)[O-] 238166265 572959284 /nfs/dbraw/zinc/95/92/84/572959284.db2.gz BGPSCMWLETVELC-RQJHMYQMSA-N -1 0 172.180 0.660 10 0 ACAERM CC(=O)OC[C@]1(C)C[C@@H]1C(=O)[O-] 238169188 572959564 /nfs/dbraw/zinc/95/95/64/572959564.db2.gz NDZBALLHXPWMLV-SVRRBLITSA-N -1 0 172.180 0.660 10 0 ACAERM CC(=O)OC[C@H]1C=C[C@H]1C(=O)[O-] 238164894 572959776 /nfs/dbraw/zinc/95/97/76/572959776.db2.gz CPBLXJWOWUBYEV-RNFRBKRXSA-N -1 0 170.164 0.436 10 0 ACAERM CC(=O)OC[C@]1(C)C[C@H]1C(=O)[O-] 238169203 572960133 /nfs/dbraw/zinc/96/01/33/572960133.db2.gz NDZBALLHXPWMLV-XPUUQOCRSA-N -1 0 172.180 0.660 10 0 ACAERM CC(=O)OC[C@H]1CC[C@H]1C(=O)[O-] 238166395 572960137 /nfs/dbraw/zinc/96/01/37/572960137.db2.gz BGPSCMWLETVELC-RNFRBKRXSA-N -1 0 172.180 0.660 10 0 ACAERM CC(=O)OC[C@H]1C=C[C@@H]1C(=O)[O-] 238164861 572960345 /nfs/dbraw/zinc/96/03/45/572960345.db2.gz CPBLXJWOWUBYEV-RQJHMYQMSA-N -1 0 170.164 0.436 10 0 ACAERM CC(C)(Cn1ccnc1C=O)C(=O)[O-] 86595369 572960414 /nfs/dbraw/zinc/96/04/14/572960414.db2.gz JGHCSUBOTGHDTK-UHFFFAOYSA-N -1 0 196.206 0.806 10 0 ACAERM CCN(CC(=O)[O-])c1ccccn1 82319941 572960534 /nfs/dbraw/zinc/96/05/34/572960534.db2.gz DSIIOLMLBZSLOJ-UHFFFAOYSA-N -1 0 180.207 0.993 10 0 ACAERM CC(=O)OC[C@@H]1C=C[C@H](C(=O)[O-])C1 238166619 572960697 /nfs/dbraw/zinc/96/06/97/572960697.db2.gz LNUFSEGCQKSEQZ-SFYZADRCSA-N -1 0 184.191 0.826 10 0 ACAERM CC(=O)OC[C@@H]1C=C[C@@H](C(=O)[O-])C1 238167042 572960809 /nfs/dbraw/zinc/96/08/09/572960809.db2.gz LNUFSEGCQKSEQZ-HTQZYQBOSA-N -1 0 184.191 0.826 10 0 ACAERM CCONCC(C)(C)C(=O)[O-] 86594467 572961291 /nfs/dbraw/zinc/96/12/91/572961291.db2.gz XFWWFJYRUOMQTQ-UHFFFAOYSA-N -1 0 161.201 0.638 10 0 ACAERM [NH3+][C@@H](c1cccnc1)P(=O)([O-])[O-] 196720702 572961313 /nfs/dbraw/zinc/96/13/13/572961313.db2.gz IMCYTYYYXAOKFS-ZCFIWIBFSA-N -1 0 188.123 0.217 10 0 ACAERM [NH3+][C@H](c1cccnc1)P(=O)([O-])[O-] 196720695 572961337 /nfs/dbraw/zinc/96/13/37/572961337.db2.gz IMCYTYYYXAOKFS-LURJTMIESA-N -1 0 188.123 0.217 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])c(C)[nH]c1=O 196722586 572961597 /nfs/dbraw/zinc/96/15/97/572961597.db2.gz SFYIGLXJTHGCBY-UHFFFAOYSA-N -1 0 195.174 0.584 10 0 ACAERM Cc1cc(N)cc(O)c1C(=O)[O-] 199741856 572961842 /nfs/dbraw/zinc/96/18/42/572961842.db2.gz CPCJSXUNXNFYIH-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM CC(=O)C[C@](O)(CC(C)C)C(=O)[O-] 238170064 572962121 /nfs/dbraw/zinc/96/21/21/572962121.db2.gz CFOLRUYGKIKPSS-SECBINFHSA-N -1 0 188.223 0.827 10 0 ACAERM CC(C)(O)C(=O)CCCCC(=O)[O-] 238169899 572963318 /nfs/dbraw/zinc/96/33/18/572963318.db2.gz AQLVQRHHBVTHSL-UHFFFAOYSA-N -1 0 188.223 0.971 10 0 ACAERM COCC#C/C=C\C(=O)[O-] 59103037 572963612 /nfs/dbraw/zinc/96/36/12/572963612.db2.gz JOFDSCHFKNZSCA-HYXAFXHYSA-N -1 0 140.138 0.277 10 0 ACAERM CCS(=O)(=O)CC(C)(C)C(=O)[O-] 86593711 572963771 /nfs/dbraw/zinc/96/37/71/572963771.db2.gz UPCCYIWQCKYWJM-UHFFFAOYSA-N -1 0 194.252 0.532 10 0 ACAERM CC(C)(CO[C@@H]1CCOC1)C(=O)[O-] 86593246 572963943 /nfs/dbraw/zinc/96/39/43/572963943.db2.gz IENHSIOALUYLSU-SSDOTTSWSA-N -1 0 188.223 0.903 10 0 ACAERM CC(C)(CSCCO)C(=O)[O-] 86593346 572964530 /nfs/dbraw/zinc/96/45/30/572964530.db2.gz OQSMUPMIEMBDAU-UHFFFAOYSA-N -1 0 178.253 0.823 10 0 ACAERM CC(C)(CO[C@H]1CCOC1)C(=O)[O-] 86593247 572964643 /nfs/dbraw/zinc/96/46/43/572964643.db2.gz IENHSIOALUYLSU-ZETCQYMHSA-N -1 0 188.223 0.903 10 0 ACAERM O=C([O-])C(F)(F)SCCCO 88099550 572964725 /nfs/dbraw/zinc/96/47/25/572964725.db2.gz VVXUIUUZHGAFFV-UHFFFAOYSA-N -1 0 186.179 0.779 10 0 ACAERM C[C@@H](SC(C)(C)C(=O)[O-])C(N)=O 88108262 572965431 /nfs/dbraw/zinc/96/54/31/572965431.db2.gz VQJZZTYNDRTBIO-SCSAIBSYSA-N -1 0 191.252 0.457 10 0 ACAERM C[C@H](C(F)F)S(=O)[O-] 199787833 572965518 /nfs/dbraw/zinc/96/55/18/572965518.db2.gz ZSNZSYWKYNDKFE-UWTATZPHSA-N -1 0 144.142 0.862 10 0 ACAERM CCOCCCC(=O)c1cn[nH]n1 689517162 572965607 /nfs/dbraw/zinc/96/56/07/572965607.db2.gz IDXWXLPAJCJVSW-UHFFFAOYSA-N -1 0 183.211 0.804 10 0 ACAERM CC(C)[C@H]1NC(=O)[C@@H]1CCC(=O)[O-] 238174192 572965987 /nfs/dbraw/zinc/96/59/87/572965987.db2.gz JHJQZMDCCROYDS-HTRCEHHLSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)C[C@@H](CC(=O)[O-])NC(N)=O 238174508 572966039 /nfs/dbraw/zinc/96/60/39/572966039.db2.gz YXGUVDIDABOCKS-LURJTMIESA-N -1 0 188.227 0.544 10 0 ACAERM C[C@H](SC(C)(C)C(=O)[O-])C(N)=O 88108261 572966183 /nfs/dbraw/zinc/96/61/83/572966183.db2.gz VQJZZTYNDRTBIO-BYPYZUCNSA-N -1 0 191.252 0.457 10 0 ACAERM CC(C)(C(=O)[O-])S(=O)(=O)CCF 88108463 572966290 /nfs/dbraw/zinc/96/62/90/572966290.db2.gz SZPHZBNVCHUJNN-UHFFFAOYSA-N -1 0 198.215 0.234 10 0 ACAERM COCC[S@](=O)C(C)(C)C(=O)[O-] 88108733 572966342 /nfs/dbraw/zinc/96/63/42/572966342.db2.gz ITFMGJCPAHASFU-GFCCVEGCSA-N -1 0 194.252 0.245 10 0 ACAERM O=C([O-])c1cnccc1OCCO 88109079 572966346 /nfs/dbraw/zinc/96/63/46/572966346.db2.gz LOZCONYOMYOJHZ-UHFFFAOYSA-N -1 0 183.163 0.151 10 0 ACAERM COC(=O)c1ncc(C)cc1C(=O)[O-] 59160878 572966438 /nfs/dbraw/zinc/96/64/38/572966438.db2.gz SDJCUCIUEZOXIC-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM CC(C)(SCCC(N)=O)C(=O)[O-] 88108256 572966884 /nfs/dbraw/zinc/96/68/84/572966884.db2.gz CXUYGQXRHNDCIS-UHFFFAOYSA-N -1 0 191.252 0.458 10 0 ACAERM COCC[S@@](=O)C(C)(C)C(=O)[O-] 88108734 572967018 /nfs/dbraw/zinc/96/70/18/572967018.db2.gz ITFMGJCPAHASFU-LBPRGKRZSA-N -1 0 194.252 0.245 10 0 ACAERM COC[S@](=O)C(C)(C)C(=O)[O-] 88108836 572967051 /nfs/dbraw/zinc/96/70/51/572967051.db2.gz RPZPCTRCRPOBEM-LLVKDONJSA-N -1 0 180.225 0.202 10 0 ACAERM Cc1cc(OCCO)c(C(=O)[O-])cn1 88109080 572967089 /nfs/dbraw/zinc/96/70/89/572967089.db2.gz RWFWBIMVUFQRQL-UHFFFAOYSA-N -1 0 197.190 0.459 10 0 ACAERM CC(C)(C(=O)[O-])[S@@](=O)CCCF 88108832 572967139 /nfs/dbraw/zinc/96/71/39/572967139.db2.gz YBHKSVWBCJXKTC-GFCCVEGCSA-N -1 0 196.243 0.958 10 0 ACAERM C[C@@H]1C=C(C(=O)[O-])N2C(=O)C[C@@H]2S1 59216012 572968004 /nfs/dbraw/zinc/96/80/04/572968004.db2.gz FZDRVLJSDYQRPO-FBCQKBJTSA-N -1 0 199.231 0.649 10 0 ACAERM CC(C)(C(=O)[O-])[S@](=O)CCCF 88108833 572967273 /nfs/dbraw/zinc/96/72/73/572967273.db2.gz YBHKSVWBCJXKTC-LBPRGKRZSA-N -1 0 196.243 0.958 10 0 ACAERM CCOCc1nnc(/C=C/C(=O)[O-])o1 88121026 572967666 /nfs/dbraw/zinc/96/76/66/572967666.db2.gz VVXQGSXZRPULSA-ONEGZZNKSA-N -1 0 198.178 0.704 10 0 ACAERM CC(C)(F)[C@H]1C(=O)N[C@H]1CC(=O)[O-] 59209469 572967940 /nfs/dbraw/zinc/96/79/40/572967940.db2.gz OLCNAIAJDKSZKI-UJURSFKZSA-N -1 0 189.186 0.324 10 0 ACAERM CCO/C=C(\OCC)C(=O)[O-] 116832437 572967988 /nfs/dbraw/zinc/96/79/88/572967988.db2.gz YLXBWNGBBQARON-WAYWQWQTSA-N -1 0 160.169 0.985 10 0 ACAERM COCCc1nnc(/C=C/C(=O)[O-])o1 88120988 572968342 /nfs/dbraw/zinc/96/83/42/572968342.db2.gz MGTLTMQRZYLUJP-NSCUHMNNSA-N -1 0 198.178 0.356 10 0 ACAERM CN(C)NCC(C)(C)C(=O)[O-] 59234699 572968345 /nfs/dbraw/zinc/96/83/45/572968345.db2.gz AWTXGYAEJOHIJH-UHFFFAOYSA-N -1 0 160.217 0.163 10 0 ACAERM CC(=O)O[C@@H](CCCF)C(=O)[O-] 238179359 572968367 /nfs/dbraw/zinc/96/83/67/572968367.db2.gz YOIJMCDHSUANCR-LURJTMIESA-N -1 0 178.159 0.752 10 0 ACAERM COCc1nnc(/C=C/C(=O)[O-])o1 88120980 572968935 /nfs/dbraw/zinc/96/89/35/572968935.db2.gz HFHGTECLCXUVBJ-NSCUHMNNSA-N -1 0 184.151 0.314 10 0 ACAERM CCO[C@H](C)CN/C=C/C(=O)[O-] 300007186 572969379 /nfs/dbraw/zinc/96/93/79/572969379.db2.gz CWTBCVJPHRBXSW-SMMXGFFBSA-N -1 0 173.212 0.599 10 0 ACAERM CC(C)C[C@H](CC(=O)[O-])NC(N)=O 238180774 572969508 /nfs/dbraw/zinc/96/95/08/572969508.db2.gz YXGUVDIDABOCKS-ZCFIWIBFSA-N -1 0 188.227 0.544 10 0 ACAERM CC(=O)OC[C@H](C)C(=O)[O-] 59328335 572969694 /nfs/dbraw/zinc/96/96/94/572969694.db2.gz MQLMCMRCMGKYFQ-BYPYZUCNSA-N -1 0 146.142 0.270 10 0 ACAERM O=C([O-])[C@@H](F)N1C(=O)[C@@H]2C=C[C@H]1C2 88127699 572969610 /nfs/dbraw/zinc/96/96/10/572969610.db2.gz HYHHBALUARSJJN-SRQIZXRXSA-N -1 0 185.154 0.154 10 0 ACAERM O=CNCc1ccccc1CC(=O)[O-] 88138200 572969680 /nfs/dbraw/zinc/96/96/80/572969680.db2.gz RMSVTMNKMROMGJ-UHFFFAOYSA-N -1 0 193.202 0.560 10 0 ACAERM C[C@H](O)CCOC(=O)CCC(=O)[O-] 59367686 572970125 /nfs/dbraw/zinc/97/01/25/572970125.db2.gz XTYVUDWTOPRVMK-LURJTMIESA-N -1 0 190.195 0.165 10 0 ACAERM C/C=C(\C(=O)[O-])c1nsc(N)n1 59438626 572971266 /nfs/dbraw/zinc/97/12/66/572971266.db2.gz AKGBAVYLIWUFMU-IHWYPQMZSA-N -1 0 185.208 0.608 10 0 ACAERM O=C([O-])CCC[C@H]1CO1 59466366 572971979 /nfs/dbraw/zinc/97/19/79/572971979.db2.gz ZRRIBVBIRXIHHN-YFKPBYRVSA-N -1 0 130.143 0.640 10 0 ACAERM O=C([O-])Cc1ncsn1 59505110 572973907 /nfs/dbraw/zinc/97/39/07/572973907.db2.gz IZADTQWFLLRFID-UHFFFAOYSA-N -1 0 144.155 0.165 10 0 ACAERM CCn1cncc1C[C@@H](F)C(=O)[O-] 88157817 572974252 /nfs/dbraw/zinc/97/42/52/572974252.db2.gz QVLROXLCMCQDQL-SSDOTTSWSA-N -1 0 186.186 0.868 10 0 ACAERM CCC(CC)[C@@H](O)CC(=O)C(=O)[O-] 238186809 572974280 /nfs/dbraw/zinc/97/42/80/572974280.db2.gz LCXKFEQWDFPIQV-ZETCQYMHSA-N -1 0 188.223 0.827 10 0 ACAERM CCCC(O)(CCC)C(=O)[N-]C#N 238186907 572975018 /nfs/dbraw/zinc/97/50/18/572975018.db2.gz NAPLWSWJVVRJKS-UHFFFAOYSA-N -1 0 184.239 0.915 10 0 ACAERM COCc1ncccc1C(=O)[O-] 59550172 572976091 /nfs/dbraw/zinc/97/60/91/572976091.db2.gz TXVJYADGFTXCFH-UHFFFAOYSA-N -1 0 167.164 0.926 10 0 ACAERM CCn1ccnc1C[C@H](F)C(=O)[O-] 86749213 572976393 /nfs/dbraw/zinc/97/63/93/572976393.db2.gz UDXJIIJFBGVKOB-LURJTMIESA-N -1 0 186.186 0.868 10 0 ACAERM CCCn1ccnc1C[C@H](O)C(=O)[O-] 86750448 572976715 /nfs/dbraw/zinc/97/67/15/572976715.db2.gz ADOWNEYUPARCNI-ZETCQYMHSA-N -1 0 198.222 0.281 10 0 ACAERM CCn1ccnc1C[C@@H](F)C(=O)[O-] 86749215 572976731 /nfs/dbraw/zinc/97/67/31/572976731.db2.gz UDXJIIJFBGVKOB-ZCFIWIBFSA-N -1 0 186.186 0.868 10 0 ACAERM CCCn1ccnc1C[C@@H](O)C(=O)[O-] 86750451 572976934 /nfs/dbraw/zinc/97/69/34/572976934.db2.gz ADOWNEYUPARCNI-SSDOTTSWSA-N -1 0 198.222 0.281 10 0 ACAERM CC(C)C(=O)CCC[C@@H](O)C(=O)[O-] 238189143 572977399 /nfs/dbraw/zinc/97/73/99/572977399.db2.gz PIMPSVXOYBRSMP-MRVPVSSYSA-N -1 0 188.223 0.827 10 0 ACAERM CC(C)C(=O)CCC[C@H](O)C(=O)[O-] 238189195 572977401 /nfs/dbraw/zinc/97/74/01/572977401.db2.gz PIMPSVXOYBRSMP-QMMMGPOBSA-N -1 0 188.223 0.827 10 0 ACAERM CCCCCCNc1nnc(=O)[nH]n1 238190494 572977679 /nfs/dbraw/zinc/97/76/79/572977679.db2.gz FZMDNHKJWCORKE-UHFFFAOYSA-N -1 0 197.242 0.964 10 0 ACAERM CCC(CC)[C@H](O)CC(=O)C(=O)[O-] 238192379 572978014 /nfs/dbraw/zinc/97/80/14/572978014.db2.gz LCXKFEQWDFPIQV-SSDOTTSWSA-N -1 0 188.223 0.827 10 0 ACAERM CC(C)OCCc1cc(=O)[nH]c(N)n1 238194991 572979100 /nfs/dbraw/zinc/97/91/00/572979100.db2.gz DEXPECBCNXMATB-UHFFFAOYSA-N -1 0 197.238 0.732 10 0 ACAERM CC(=O)[C@H](CCO)CCC(=O)[O-] 238193190 572979370 /nfs/dbraw/zinc/97/93/70/572979370.db2.gz KWZCLCDINGBXAP-ZETCQYMHSA-N -1 0 174.196 0.439 10 0 ACAERM CC=C1SC([O-])=NC1=O 59661860 572979754 /nfs/dbraw/zinc/97/97/54/572979754.db2.gz IMRZMNPKDMFTBV-NSCUHMNNSA-N -1 0 143.167 0.873 10 0 ACAERM O=Cc1ccc(OCC(=O)[O-])cn1 86792192 572980503 /nfs/dbraw/zinc/98/05/03/572980503.db2.gz LBOHVZOUAWQBDK-UHFFFAOYSA-N -1 0 181.147 0.358 10 0 ACAERM C[C@@H](Oc1ccc(C=O)nc1)C(=O)[O-] 86792119 572980774 /nfs/dbraw/zinc/98/07/74/572980774.db2.gz IQLXGOKCPUGXQF-ZCFIWIBFSA-N -1 0 195.174 0.746 10 0 ACAERM O=Cc1ccc(OCCC(=O)[O-])cn1 86792314 572981581 /nfs/dbraw/zinc/98/15/81/572981581.db2.gz YYGLYPKEJUPIRS-UHFFFAOYSA-N -1 0 195.174 0.748 10 0 ACAERM Cc1cccc(=O)n1C/C=C/C(=O)[O-] 51859244 572982067 /nfs/dbraw/zinc/98/20/67/572982067.db2.gz KMVGIMHOJZFXNB-ZZXKWVIFSA-N -1 0 193.202 0.798 10 0 ACAERM Cc1cnn(C/C=C/C(=O)[O-])c1 51859245 572982153 /nfs/dbraw/zinc/98/21/53/572982153.db2.gz NQGBEHOAGBJBPP-NSCUHMNNSA-N -1 0 166.180 0.832 10 0 ACAERM C[C@H]1C[NH+](C/C=C/C(=O)[O-])C[C@H](C)O1 51859350 572982183 /nfs/dbraw/zinc/98/21/83/572982183.db2.gz NFGKVFNRSUEWPV-FBFNWGNUSA-N -1 0 199.250 0.736 10 0 ACAERM C[C@H]1CC(=O)N(C/C=C/C(=O)[O-])C1=O 51859269 572982447 /nfs/dbraw/zinc/98/24/47/572982447.db2.gz RPQGUZOIPYWLKB-SZKDQXIBSA-N -1 0 197.190 0.022 10 0 ACAERM Cc1cc(=O)n(C/C=C/C(=O)[O-])cn1 51859263 572982550 /nfs/dbraw/zinc/98/25/50/572982550.db2.gz FNFPVLLHSBBRRY-NSCUHMNNSA-N -1 0 194.190 0.193 10 0 ACAERM CCC(CC)(NC(N)=O)C(=O)[O-] 86811135 572982724 /nfs/dbraw/zinc/98/27/24/572982724.db2.gz WCRJOBYJBXDJIA-UHFFFAOYSA-N -1 0 174.200 0.298 10 0 ACAERM Cc1nc(C)n(C/C=C/C(=O)[O-])n1 51859273 572983381 /nfs/dbraw/zinc/98/33/81/572983381.db2.gz JDAFCHLQPMKBGL-ONEGZZNKSA-N -1 0 181.195 0.536 10 0 ACAERM CCC(CC)(C(=O)[O-])n1nnnc1C 86812270 572984108 /nfs/dbraw/zinc/98/41/08/572984108.db2.gz NYBDGAMEJCXHNG-UHFFFAOYSA-N -1 0 198.226 0.581 10 0 ACAERM CCC(CC)(C(=O)[O-])n1cnnc1 86812265 572984341 /nfs/dbraw/zinc/98/43/41/572984341.db2.gz XONUFIJTGDSDNL-UHFFFAOYSA-N -1 0 183.211 0.878 10 0 ACAERM O=C([O-])CN1C[C@H](F)[C@@H](F)C1 51951729 572985667 /nfs/dbraw/zinc/98/56/67/572985667.db2.gz KSGLATXBKQKFKB-WHFBIAKZSA-N -1 0 165.139 0.063 10 0 ACAERM O=C([O-])CN1C[C@H](F)[C@H](F)C1 51951727 572985938 /nfs/dbraw/zinc/98/59/38/572985938.db2.gz KSGLATXBKQKFKB-SYDPRGILSA-N -1 0 165.139 0.063 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)NC/C=C\C(=O)[O-] 308216745 572992556 /nfs/dbraw/zinc/99/25/56/572992556.db2.gz MQTKCFJGDIFAQK-SUPXCHNOSA-N -1 0 183.207 0.399 10 0 ACAERM CCC[C@@H](COC)N/C=C/C(=O)[O-] 233289926 572992574 /nfs/dbraw/zinc/99/25/74/572992574.db2.gz UGOSLPZTHYEYMH-GJIOHYHPSA-N -1 0 187.239 0.989 10 0 ACAERM CO[C@]1(CC(=O)[O-])CCSC1 257915727 572992796 /nfs/dbraw/zinc/99/27/96/572992796.db2.gz QVSMXRVLELSDRZ-ZETCQYMHSA-N -1 0 176.237 0.983 10 0 ACAERM CNC(=O)c1cc(C(=O)[O-])sn1 257921293 572992846 /nfs/dbraw/zinc/99/28/46/572992846.db2.gz NSKWCFGRTTUFED-UHFFFAOYSA-N -1 0 186.192 0.201 10 0 ACAERM COc1cc(O)c(C=O)cc1C(=O)[O-] 258206901 572992908 /nfs/dbraw/zinc/99/29/08/572992908.db2.gz XHFDRCDABHDTRH-UHFFFAOYSA-N -1 0 196.158 0.912 10 0 ACAERM CCc1[nH]nc(OC)c1CCC(=O)[O-] 257917486 572992930 /nfs/dbraw/zinc/99/29/30/572992930.db2.gz JOPDZVLVVPYDCW-UHFFFAOYSA-N -1 0 198.222 0.998 10 0 ACAERM C[C@@](CO)(CC(=O)[O-])C1CC1 258470579 572992988 /nfs/dbraw/zinc/99/29/88/572992988.db2.gz IGIPPHARNXCXQX-QMMMGPOBSA-N -1 0 158.197 0.870 10 0 ACAERM O=C([O-])CC[C@@H]1CN=CO1 258208486 572993107 /nfs/dbraw/zinc/99/31/07/572993107.db2.gz NYXFKKJRBABARO-RXMQYKEDSA-N -1 0 143.142 0.278 10 0 ACAERM CCn1cc(COC)nc1C(=O)[O-] 258205639 572993226 /nfs/dbraw/zinc/99/32/26/572993226.db2.gz OKRITRBTXGHELM-UHFFFAOYSA-N -1 0 184.195 0.748 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)NC/C=C/C(=O)[O-] 308216742 572993151 /nfs/dbraw/zinc/99/31/51/572993151.db2.gz MQTKCFJGDIFAQK-DIZYNNQWSA-N -1 0 183.207 0.399 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)NC/C=C\C(=O)[O-] 308216748 572993400 /nfs/dbraw/zinc/99/34/00/572993400.db2.gz MQTKCFJGDIFAQK-VZXHJCIISA-N -1 0 183.207 0.399 10 0 ACAERM CO[N-]C(=O)[C@@H]1CC[C@H](C)O1 87917246 572993578 /nfs/dbraw/zinc/99/35/78/572993578.db2.gz PJFASQUJIQFRDY-WDSKDSINSA-N -1 0 159.185 0.232 10 0 ACAERM CCn1nc(C)c(C(=O)[O-])c1OC 257916920 572993583 /nfs/dbraw/zinc/99/35/83/572993583.db2.gz JLYLQBYDZUGDJN-UHFFFAOYSA-N -1 0 184.195 0.918 10 0 ACAERM CCO[N-]C(=O)[C@H]1CC[C@@H](C)O1 87917221 572993710 /nfs/dbraw/zinc/99/37/10/572993710.db2.gz FWBXXKIXMRZNHY-RNFRBKRXSA-N -1 0 173.212 0.622 10 0 ACAERM CO[C@@]1(CC(=O)[O-])CCSC1 257915726 572993721 /nfs/dbraw/zinc/99/37/21/572993721.db2.gz QVSMXRVLELSDRZ-SSDOTTSWSA-N -1 0 176.237 0.983 10 0 ACAERM C[C@@]1(CC(=O)[O-])COC(=O)N1C1CC1 258208626 572993785 /nfs/dbraw/zinc/99/37/85/572993785.db2.gz OAMDVKXZDRBDJN-SECBINFHSA-N -1 0 199.206 0.834 10 0 ACAERM O=C([O-])c1ccnc([C@@H]2CC[NH2+]2)c1 104525022 572994031 /nfs/dbraw/zinc/99/40/31/572994031.db2.gz CDRLGVCIDZKSEL-ZETCQYMHSA-N -1 0 178.191 0.814 10 0 ACAERM CCCC(=O)OCC(=O)[N-]OCC 308216338 572994125 /nfs/dbraw/zinc/99/41/25/572994125.db2.gz JOTPPERYWNZREZ-UHFFFAOYSA-N -1 0 189.211 0.397 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)NC/C=C/C(=O)[O-] 308216751 572994219 /nfs/dbraw/zinc/99/42/19/572994219.db2.gz MQTKCFJGDIFAQK-WUCZRCLBSA-N -1 0 183.207 0.399 10 0 ACAERM CCO[N-]C(=O)[C@@H]1CC[C@H](C)O1 87917218 572994712 /nfs/dbraw/zinc/99/47/12/572994712.db2.gz FWBXXKIXMRZNHY-BQBZGAKWSA-N -1 0 173.212 0.622 10 0 ACAERM C[C@H](O)Cc1ncc2c(O)cccn12 258468474 572994767 /nfs/dbraw/zinc/99/47/67/572994767.db2.gz HMMAOPVBNKMBKM-ZETCQYMHSA-N -1 0 192.218 0.963 10 0 ACAERM C[C@@H](O)[C@H](C(=O)[O-])c1ccc(N)cc1 104525770 572994866 /nfs/dbraw/zinc/99/48/66/572994866.db2.gz NCSLVCYNZWCSRJ-MUWHJKNJSA-N -1 0 195.218 0.818 10 0 ACAERM C[C@]1(CC(=O)[O-])COC(=O)N1C1CC1 258208628 572994872 /nfs/dbraw/zinc/99/48/72/572994872.db2.gz OAMDVKXZDRBDJN-VIFPVBQESA-N -1 0 199.206 0.834 10 0 ACAERM CCn1cc(CO)nc1C(=O)[O-] 258208242 572994969 /nfs/dbraw/zinc/99/49/69/572994969.db2.gz ONULFUDBTZMANU-UHFFFAOYSA-N -1 0 170.168 0.094 10 0 ACAERM CC1(C)C[C@H]2CC(=O)N2[C@@H]1C(=O)[O-] 238241057 572995004 /nfs/dbraw/zinc/99/50/04/572995004.db2.gz OPPJCNRXEWZKCL-IYSWYEEDSA-N -1 0 183.207 0.470 10 0 ACAERM C[C@H](O)[C@H](C(=O)[O-])c1ccc(N)cc1 104525767 572995423 /nfs/dbraw/zinc/99/54/23/572995423.db2.gz NCSLVCYNZWCSRJ-RCOVLWMOSA-N -1 0 195.218 0.818 10 0 ACAERM CC(C)[C@@H]1C[C@H](C(=O)[O-])OC1=O 113277617 572995526 /nfs/dbraw/zinc/99/55/26/572995526.db2.gz VJXQUVFBQYEZLQ-NTSWFWBYSA-N -1 0 172.180 0.659 10 0 ACAERM CCCCOc1nc(=O)o[n-]1 238241480 572995577 /nfs/dbraw/zinc/99/55/77/572995577.db2.gz MQKJYFWWOLNHPN-UHFFFAOYSA-N -1 0 158.157 0.542 10 0 ACAERM COc1c(CO)cccc1CC(=O)[O-] 258207362 572995846 /nfs/dbraw/zinc/99/58/46/572995846.db2.gz YXMCWVMJPSOMQN-UHFFFAOYSA-N -1 0 196.202 0.815 10 0 ACAERM CC(C)[C@H]1C[C@@H](C(=O)[O-])OC1=O 113277622 572996721 /nfs/dbraw/zinc/99/67/21/572996721.db2.gz VJXQUVFBQYEZLQ-RITPCOANSA-N -1 0 172.180 0.659 10 0 ACAERM CC(=O)c1cc(CC(=O)[O-])ccn1 223840926 572996791 /nfs/dbraw/zinc/99/67/91/572996791.db2.gz YZEAULBGMPXKLL-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM O=C([O-])c1ccc([C@@H]2CC[NH2+]2)nc1 104525996 572996859 /nfs/dbraw/zinc/99/68/59/572996859.db2.gz UXOMUOLRFHVSGN-QMMMGPOBSA-N -1 0 178.191 0.814 10 0 ACAERM CO[N-]C(=O)[C@H]1CC[C@H](C)O1 87917244 572996866 /nfs/dbraw/zinc/99/68/66/572996866.db2.gz PJFASQUJIQFRDY-NTSWFWBYSA-N -1 0 159.185 0.232 10 0 ACAERM C/C=C/C=C/[C@H](O)CC(=O)[O-] 104525197 572996908 /nfs/dbraw/zinc/99/69/08/572996908.db2.gz PUQBMOSUDAFZDM-RCYVNYHXSA-N -1 0 156.181 0.954 10 0 ACAERM C[C@H](O)[C@@H](C(=O)[O-])c1ccc(N)cc1 104525774 572996997 /nfs/dbraw/zinc/99/69/97/572996997.db2.gz NCSLVCYNZWCSRJ-IMTBSYHQSA-N -1 0 195.218 0.818 10 0 ACAERM O=C([O-])CN1OC2(CCC2)CC1=O 257918446 572998212 /nfs/dbraw/zinc/99/82/12/572998212.db2.gz REEGXIPRFACUNL-UHFFFAOYSA-N -1 0 185.179 0.158 10 0 ACAERM Cn1cc([O-])c(-c2ccccc2)n1 113322897 572997092 /nfs/dbraw/zinc/99/70/92/572997092.db2.gz MJXPQLQVKYZJJZ-UHFFFAOYSA-N -1 0 174.203 0.905 10 0 ACAERM C[C@@H](O)Cc1ncc2c(O)cccn12 258468472 572997189 /nfs/dbraw/zinc/99/71/89/572997189.db2.gz HMMAOPVBNKMBKM-SSDOTTSWSA-N -1 0 192.218 0.963 10 0 ACAERM CC(C)NC(=O)NC/C=C\C(=O)[O-] 308218203 572997226 /nfs/dbraw/zinc/99/72/26/572997226.db2.gz NARJTYXZLGKJHK-ARJAWSKDSA-N -1 0 186.211 0.335 10 0 ACAERM O=C([O-])c1ncccc1NCCCO 131844315 572997323 /nfs/dbraw/zinc/99/73/23/572997323.db2.gz QTKVEVZGBVMAHV-UHFFFAOYSA-N -1 0 196.206 0.574 10 0 ACAERM [S-]c1cn[nH]c1 113253898 572997405 /nfs/dbraw/zinc/99/74/05/572997405.db2.gz LUYMSWAUONHACL-UHFFFAOYSA-N -1 0 100.146 0.698 10 0 ACAERM O=C([O-])c1cccc([C@@H]2CC[NH2+]2)n1 104525019 572997481 /nfs/dbraw/zinc/99/74/81/572997481.db2.gz HCBRAFYWHLSNBQ-LURJTMIESA-N -1 0 178.191 0.814 10 0 ACAERM CCC1=C[C@H](O)[C@@](O)(C(=O)[O-])C=C1 238242176 572997482 /nfs/dbraw/zinc/99/74/82/572997482.db2.gz CVJIFGXRMWPWPV-IONNQARKSA-N -1 0 184.191 0.069 10 0 ACAERM CO[N-]C(=O)[C@@H]1CC[C@@H](C)O1 87917245 572997488 /nfs/dbraw/zinc/99/74/88/572997488.db2.gz PJFASQUJIQFRDY-RITPCOANSA-N -1 0 159.185 0.232 10 0 ACAERM C/C=C/C=C/[C@@H](O)CC(=O)[O-] 104525202 572997659 /nfs/dbraw/zinc/99/76/59/572997659.db2.gz PUQBMOSUDAFZDM-XOCXLOGJSA-N -1 0 156.181 0.954 10 0 ACAERM Cn1ncc2c1[C@H](C(=O)[O-])COC2 257918465 572997689 /nfs/dbraw/zinc/99/76/89/572997689.db2.gz RELXZOUESXEUGF-ZCFIWIBFSA-N -1 0 182.179 0.119 10 0 ACAERM O=C([O-])CCc1coc(CCO)n1 258209476 572997876 /nfs/dbraw/zinc/99/78/76/572997876.db2.gz UJWIZEILGNBEJG-UHFFFAOYSA-N -1 0 185.179 0.227 10 0 ACAERM CCCn1ncnc1[C@@H](F)C(=O)[O-] 308218219 572997944 /nfs/dbraw/zinc/99/79/44/572997944.db2.gz NBDQLZFBFOQKJP-RXMQYKEDSA-N -1 0 187.174 0.783 10 0 ACAERM NC(=O)c1c(F)cc(F)c([O-])c1F 113299644 572997968 /nfs/dbraw/zinc/99/79/68/572997968.db2.gz YONGUBJRLNXLCZ-UHFFFAOYSA-N -1 0 191.108 0.908 10 0 ACAERM CO[N-]C(=O)[C@H]1CC[C@@H](C)O1 87917243 572998049 /nfs/dbraw/zinc/99/80/49/572998049.db2.gz PJFASQUJIQFRDY-PHDIDXHHSA-N -1 0 159.185 0.232 10 0 ACAERM CCC[NH2+][C@@H](C)P(=O)([O-])[O-] 238242163 572998098 /nfs/dbraw/zinc/99/80/98/572998098.db2.gz JPZTUOXYHQAEJV-RXMQYKEDSA-N -1 0 167.145 0.510 10 0 ACAERM CC(C)C[C@H]1C[C@H](C(=O)[O-])N(C)C1=O 258210621 572998175 /nfs/dbraw/zinc/99/81/75/572998175.db2.gz XRZOVSYLEVEOSA-JGVFFNPUSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)C[C@@H]1C[C@@H](C(=O)[O-])N(C)C1=O 258210623 572998213 /nfs/dbraw/zinc/99/82/13/572998213.db2.gz XRZOVSYLEVEOSA-SFYZADRCSA-N -1 0 199.250 0.964 10 0 ACAERM C[C@@H](O)[C@@H](C(=O)[O-])c1ccc(N)cc1 104525777 572998300 /nfs/dbraw/zinc/99/83/00/572998300.db2.gz NCSLVCYNZWCSRJ-HZGVNTEJSA-N -1 0 195.218 0.818 10 0 ACAERM CCO[N-]C(=O)[C@@H]1CC[C@@H](C)O1 87917220 572998403 /nfs/dbraw/zinc/99/84/03/572998403.db2.gz FWBXXKIXMRZNHY-RQJHMYQMSA-N -1 0 173.212 0.622 10 0 ACAERM CCC1=C[C@@H](O)[C@](O)(C(=O)[O-])C=C1 238241791 572998450 /nfs/dbraw/zinc/99/84/50/572998450.db2.gz CVJIFGXRMWPWPV-APPZFPTMSA-N -1 0 184.191 0.069 10 0 ACAERM CCC1=C[C@@H](O)[C@@](O)(C(=O)[O-])C=C1 238241781 572999042 /nfs/dbraw/zinc/99/90/42/572999042.db2.gz CVJIFGXRMWPWPV-VXNVDRBHSA-N -1 0 184.191 0.069 10 0 ACAERM CN1Cc2cnc(C(=O)[O-])cc2C1 113314205 572999075 /nfs/dbraw/zinc/99/90/75/572999075.db2.gz JMKLZYKWWRXVID-UHFFFAOYSA-N -1 0 178.191 0.725 10 0 ACAERM C[C@](CO)(CC(=O)[O-])C1CC1 258470577 572999184 /nfs/dbraw/zinc/99/91/84/572999184.db2.gz IGIPPHARNXCXQX-MRVPVSSYSA-N -1 0 158.197 0.870 10 0 ACAERM COC(=O)c1noc2c(=O)cc[n-]c12 259303650 572999241 /nfs/dbraw/zinc/99/92/41/572999241.db2.gz BWESBPRXPGKRGF-UHFFFAOYSA-N -1 0 194.146 0.715 10 0 ACAERM [NH3+][C@H](C(=O)[O-])c1cc([O-])ccc1C=O 258209823 572999296 /nfs/dbraw/zinc/99/92/96/572999296.db2.gz ZHLSTXJZTANXGA-QMMMGPOBSA-N -1 0 195.174 0.289 10 0 ACAERM Cn1ncc2c1[C@@H](C(=O)[O-])COC2 257918458 572999397 /nfs/dbraw/zinc/99/93/97/572999397.db2.gz RELXZOUESXEUGF-LURJTMIESA-N -1 0 182.179 0.119 10 0 ACAERM CCC1=C[C@H](O)[C@](O)(C(=O)[O-])C=C1 238242191 572999816 /nfs/dbraw/zinc/99/98/16/572999816.db2.gz CVJIFGXRMWPWPV-CBAPKCEASA-N -1 0 184.191 0.069 10 0 ACAERM O=C([O-])c1ncsc1-c1nc[nH]n1 104537305 573000358 /nfs/dbraw/zinc/00/03/58/573000358.db2.gz JZRSWJNGBRZRCY-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM O=C([O-])c1nc2cnc(Cl)cn2n1 104533338 573000471 /nfs/dbraw/zinc/00/04/71/573000471.db2.gz GEPBFOGUAKHKPT-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1n1ccnc1 87919974 573000692 /nfs/dbraw/zinc/00/06/92/573000692.db2.gz AKHFHFBPGRDUEB-BQBZGAKWSA-N -1 0 166.180 0.919 10 0 ACAERM CCCn1ncnc1[C@H](F)C(=O)[O-] 308218220 573000708 /nfs/dbraw/zinc/00/07/08/573000708.db2.gz NBDQLZFBFOQKJP-YFKPBYRVSA-N -1 0 187.174 0.783 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1Sc1nc[nH]n1 87919445 573001136 /nfs/dbraw/zinc/00/11/36/573001136.db2.gz UTNYPGIBHOKSME-CRCLSJGQSA-N -1 0 199.235 0.760 10 0 ACAERM CCOc1cnn(CC(=O)[O-])c1 257919300 573001063 /nfs/dbraw/zinc/00/10/63/573001063.db2.gz JRINSXAXJFXQSQ-UHFFFAOYSA-N -1 0 170.168 0.366 10 0 ACAERM CCN1C(=O)C[C@@H](CC(=O)[O-])[C@@H]1C 238250749 573001065 /nfs/dbraw/zinc/00/10/65/573001065.db2.gz HYDCZUPEEGYRDI-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM Cc1nc(C)n([C@H]2CC[C@@H]2C(=O)[O-])n1 87920038 573002154 /nfs/dbraw/zinc/00/21/54/573002154.db2.gz LYGAFBMPPZTMIG-YUMQZZPRSA-N -1 0 195.222 0.931 10 0 ACAERM Cc1c([S-])c(NN)nn1C 104534468 573001506 /nfs/dbraw/zinc/00/15/06/573001506.db2.gz BPKGRTPWBYUAFL-UHFFFAOYSA-N -1 0 158.230 0.303 10 0 ACAERM Nc1cnc2nc(C(=O)[O-])ccc2c1 85383859 573001542 /nfs/dbraw/zinc/00/15/42/573001542.db2.gz LHQVSTNHHIFHQA-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM CC(C)C[C@@H]1C[C@H](C(=O)[O-])N(C)C1=O 258210620 573001545 /nfs/dbraw/zinc/00/15/45/573001545.db2.gz XRZOVSYLEVEOSA-HTQZYQBOSA-N -1 0 199.250 0.964 10 0 ACAERM CC(=C/S(=O)(=O)[O-])/C=C(/C)NN 104536964 573001575 /nfs/dbraw/zinc/00/15/75/573001575.db2.gz QKTVDUYIRYLINS-QXYVOPKASA-N -1 0 192.240 0.145 10 0 ACAERM CCSc1nsc(=NN)[n-]1 104538430 573001610 /nfs/dbraw/zinc/00/16/10/573001610.db2.gz SUFARYCLARZGOK-UHFFFAOYSA-N -1 0 176.270 0.936 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1Sc1nc[nH]n1 87919446 573001771 /nfs/dbraw/zinc/00/17/71/573001771.db2.gz UTNYPGIBHOKSME-WHFBIAKZSA-N -1 0 199.235 0.760 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1n1ccnc1 87919975 573001780 /nfs/dbraw/zinc/00/17/80/573001780.db2.gz AKHFHFBPGRDUEB-RNFRBKRXSA-N -1 0 166.180 0.919 10 0 ACAERM CC(C)C[C@H]1C[C@@H](C(=O)[O-])N(C)C1=O 258210625 573001929 /nfs/dbraw/zinc/00/19/29/573001929.db2.gz XRZOVSYLEVEOSA-YUMQZZPRSA-N -1 0 199.250 0.964 10 0 ACAERM CCN1C(=O)C[C@H](CC(=O)[O-])[C@@H]1C 238250619 573001931 /nfs/dbraw/zinc/00/19/31/573001931.db2.gz HYDCZUPEEGYRDI-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM O=C([O-])[C@@H]1CNc2nc[nH]c2C1 104538783 573002052 /nfs/dbraw/zinc/00/20/52/573002052.db2.gz DFXBHSIAIQKXAR-BYPYZUCNSA-N -1 0 167.168 0.079 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1SCCO 87919569 573002062 /nfs/dbraw/zinc/00/20/62/573002062.db2.gz LQGCOFLLJAFCAL-RITPCOANSA-N -1 0 176.237 0.575 10 0 ACAERM [NH3+][C@@H](C(=O)[O-])c1cc([O-])ccc1C=O 258209822 573002234 /nfs/dbraw/zinc/00/22/34/573002234.db2.gz ZHLSTXJZTANXGA-MRVPVSSYSA-N -1 0 195.174 0.289 10 0 ACAERM O=C([O-])c1nc2c(Cl)nccn2n1 104533331 573002245 /nfs/dbraw/zinc/00/22/45/573002245.db2.gz ZZCYIYFGAJGTBV-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM O=C([O-])c1nc[nH]c1-c1ncc[nH]1 104534790 573002515 /nfs/dbraw/zinc/00/25/15/573002515.db2.gz BOWKGBABLBJQFP-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM CC(C)(C)C(=O)NC/C=C\C(=O)[O-] 308231905 573002613 /nfs/dbraw/zinc/00/26/13/573002613.db2.gz TWPRXXLJOUZEKW-PLNGDYQASA-N -1 0 185.223 0.790 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1SC1COC1 87919924 573002630 /nfs/dbraw/zinc/00/26/30/573002630.db2.gz WZILJYGYMKXULB-NKWVEPMBSA-N -1 0 188.248 0.982 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)CC[C@@H]2S1 238245193 573002646 /nfs/dbraw/zinc/00/26/46/573002646.db2.gz AYYWFBSWWLXYKX-LURJTMIESA-N -1 0 199.231 0.998 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1SCCO 87919572 573002882 /nfs/dbraw/zinc/00/28/82/573002882.db2.gz LQGCOFLLJAFCAL-NTSWFWBYSA-N -1 0 176.237 0.575 10 0 ACAERM NN=c1[n-]nc(Nc2ccccc2)[nH]1 104541739 573002969 /nfs/dbraw/zinc/00/29/69/573002969.db2.gz HJPGDBVPQIKKES-UHFFFAOYSA-N -1 0 190.210 0.834 10 0 ACAERM CC(C)N1CC[C@@H](CC(=O)[O-])C1=O 259598227 573003165 /nfs/dbraw/zinc/00/31/65/573003165.db2.gz CXJOLJDIESOOOP-ZETCQYMHSA-N -1 0 185.223 0.718 10 0 ACAERM O=C([O-])[C@H]1CNc2nc[nH]c2C1 104538778 573003325 /nfs/dbraw/zinc/00/33/25/573003325.db2.gz DFXBHSIAIQKXAR-SCSAIBSYSA-N -1 0 167.168 0.079 10 0 ACAERM CC1=CC[C@](C(N)=O)(C(=O)[O-])CC1 238244625 573004281 /nfs/dbraw/zinc/00/42/81/573004281.db2.gz JGIBCWMOZGNIKL-VIFPVBQESA-N -1 0 183.207 0.673 10 0 ACAERM N[N-]C(=S)C(F)(F)F 104539866 573003811 /nfs/dbraw/zinc/00/38/11/573003811.db2.gz NEUAHTVZPCLRTP-UHFFFAOYSA-N -1 0 144.121 0.339 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1n1ccnc1 87919976 573004039 /nfs/dbraw/zinc/00/40/39/573004039.db2.gz AKHFHFBPGRDUEB-RQJHMYQMSA-N -1 0 166.180 0.919 10 0 ACAERM S=c1[n-]nc([C@@H]2COCCN2)o1 259306096 573004230 /nfs/dbraw/zinc/00/42/30/573004230.db2.gz VONHIMDUFVRVNN-BYPYZUCNSA-N -1 0 187.224 0.019 10 0 ACAERM CC(C)(C)C(=O)NC/C=C/C(=O)[O-] 308231906 573004274 /nfs/dbraw/zinc/00/42/74/573004274.db2.gz TWPRXXLJOUZEKW-SNAWJCMRSA-N -1 0 185.223 0.790 10 0 ACAERM Cc1nc(C)n([C@@H]2CC[C@@H]2C(=O)[O-])n1 87920037 573004364 /nfs/dbraw/zinc/00/43/64/573004364.db2.gz LYGAFBMPPZTMIG-JGVFFNPUSA-N -1 0 195.222 0.931 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1SC1COC1 87919921 573004635 /nfs/dbraw/zinc/00/46/35/573004635.db2.gz WZILJYGYMKXULB-RQJHMYQMSA-N -1 0 188.248 0.982 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1n1cncn1 87919970 573004712 /nfs/dbraw/zinc/00/47/12/573004712.db2.gz VAWTUEZEMKEWLO-WDSKDSINSA-N -1 0 167.168 0.314 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1SC1COC1 87919923 573004722 /nfs/dbraw/zinc/00/47/22/573004722.db2.gz WZILJYGYMKXULB-BQBZGAKWSA-N -1 0 188.248 0.982 10 0 ACAERM CN1C(=O)CC[C@@H](CCC(=O)[O-])C1=O 258215135 573004909 /nfs/dbraw/zinc/00/49/09/573004909.db2.gz XXWJGAZMTJRFCQ-LURJTMIESA-N -1 0 199.206 0.246 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1n1cncn1 87919971 573004998 /nfs/dbraw/zinc/00/49/98/573004998.db2.gz VAWTUEZEMKEWLO-PHDIDXHHSA-N -1 0 167.168 0.314 10 0 ACAERM Cc1nc(C)n([C@@H]2CC[C@H]2C(=O)[O-])n1 87920039 573005010 /nfs/dbraw/zinc/00/50/10/573005010.db2.gz LYGAFBMPPZTMIG-HTQZYQBOSA-N -1 0 195.222 0.931 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1SCCO 87919571 573005098 /nfs/dbraw/zinc/00/50/98/573005098.db2.gz LQGCOFLLJAFCAL-WDSKDSINSA-N -1 0 176.237 0.575 10 0 ACAERM CC(C)N1CC[C@H](CC(=O)[O-])C1=O 259598218 573005144 /nfs/dbraw/zinc/00/51/44/573005144.db2.gz CXJOLJDIESOOOP-SSDOTTSWSA-N -1 0 185.223 0.718 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1n1ccnc1 87919973 573005449 /nfs/dbraw/zinc/00/54/49/573005449.db2.gz AKHFHFBPGRDUEB-NKWVEPMBSA-N -1 0 166.180 0.919 10 0 ACAERM CN1C(=O)CC[C@H](CCC(=O)[O-])C1=O 258215138 573005618 /nfs/dbraw/zinc/00/56/18/573005618.db2.gz XXWJGAZMTJRFCQ-ZCFIWIBFSA-N -1 0 199.206 0.246 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1Sc1nc[nH]n1 87919447 573005629 /nfs/dbraw/zinc/00/56/29/573005629.db2.gz UTNYPGIBHOKSME-RFZPGFLSSA-N -1 0 199.235 0.760 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1SCCO 87919570 573005900 /nfs/dbraw/zinc/00/59/00/573005900.db2.gz LQGCOFLLJAFCAL-PHDIDXHHSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1SC1COC1 87919922 573005938 /nfs/dbraw/zinc/00/59/38/573005938.db2.gz WZILJYGYMKXULB-RNFRBKRXSA-N -1 0 188.248 0.982 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1n1cncn1 87919969 573006127 /nfs/dbraw/zinc/00/61/27/573006127.db2.gz VAWTUEZEMKEWLO-NTSWFWBYSA-N -1 0 167.168 0.314 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1Sc1nc[nH]n1 87919448 573006190 /nfs/dbraw/zinc/00/61/90/573006190.db2.gz UTNYPGIBHOKSME-UHNVWZDZSA-N -1 0 199.235 0.760 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1n1cncn1 87919972 573006385 /nfs/dbraw/zinc/00/63/85/573006385.db2.gz VAWTUEZEMKEWLO-RITPCOANSA-N -1 0 167.168 0.314 10 0 ACAERM NN[C@H](C(=O)[O-])c1ccsc1 104546965 573006785 /nfs/dbraw/zinc/00/67/85/573006785.db2.gz SCBJXWRFNOCMHP-YFKPBYRVSA-N -1 0 172.209 0.337 10 0 ACAERM O=C([O-])[C@H](O)c1cccc2cnoc12 258215896 573006836 /nfs/dbraw/zinc/00/68/36/573006836.db2.gz ZWGUHYSPNXIOCH-SSDOTTSWSA-N -1 0 193.158 0.946 10 0 ACAERM S=c1[n-]nc([C@H]2COCCN2)o1 259306097 573007053 /nfs/dbraw/zinc/00/70/53/573007053.db2.gz VONHIMDUFVRVNN-SCSAIBSYSA-N -1 0 187.224 0.019 10 0 ACAERM CCN1C(CC(=O)[O-])=CS[C@@H]1N 238251100 573007097 /nfs/dbraw/zinc/00/70/97/573007097.db2.gz ABJIVFIXCMFZHD-SSDOTTSWSA-N -1 0 188.252 0.614 10 0 ACAERM NN[C@@H](C(=O)[O-])C1CCCCC1 104551431 573007121 /nfs/dbraw/zinc/00/71/21/573007121.db2.gz MYIKZFRWPOCAJV-SSDOTTSWSA-N -1 0 172.228 0.483 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc2cnoc12 258215897 573007239 /nfs/dbraw/zinc/00/72/39/573007239.db2.gz ZWGUHYSPNXIOCH-ZETCQYMHSA-N -1 0 193.158 0.946 10 0 ACAERM Cn1ncnc1C[C@@H]1CC[C@@H]1C(=O)[O-] 87924793 573007249 /nfs/dbraw/zinc/00/72/49/573007249.db2.gz XMFVKYYQJHJUBA-BQBZGAKWSA-N -1 0 195.222 0.468 10 0 ACAERM CCN1C(CC(=O)[O-])=CS[C@H]1N 238252117 573007340 /nfs/dbraw/zinc/00/73/40/573007340.db2.gz ABJIVFIXCMFZHD-ZETCQYMHSA-N -1 0 188.252 0.614 10 0 ACAERM Cn1cc([C@H]2CC[C@@H]2C(=O)[O-])cn1 87925093 573007353 /nfs/dbraw/zinc/00/73/53/573007353.db2.gz CNISLKSJNXMMIY-SFYZADRCSA-N -1 0 180.207 0.998 10 0 ACAERM O=C([O-])[C@H]1[C@H]2CO[C@@H]1C2 104548926 573007360 /nfs/dbraw/zinc/00/73/60/573007360.db2.gz RHAAUNAQIWSEPL-WDCZJNDASA-N -1 0 128.127 0.106 10 0 ACAERM Cn1ncnc1C[C@H]1CC[C@@H]1C(=O)[O-] 87924794 573007454 /nfs/dbraw/zinc/00/74/54/573007454.db2.gz XMFVKYYQJHJUBA-RQJHMYQMSA-N -1 0 195.222 0.468 10 0 ACAERM C[C@@H](Cc1cccnc1N)C(=O)[O-] 87925643 573007666 /nfs/dbraw/zinc/00/76/66/573007666.db2.gz LPTBDYTVSISVPF-LURJTMIESA-N -1 0 180.207 0.927 10 0 ACAERM Cn1cc([C@@H]2CC[C@H]2C(=O)[O-])cn1 87925094 573007735 /nfs/dbraw/zinc/00/77/35/573007735.db2.gz CNISLKSJNXMMIY-JGVFFNPUSA-N -1 0 180.207 0.998 10 0 ACAERM COC[C@@H]1CC[C@@H]1C(=O)[O-] 87924677 573008659 /nfs/dbraw/zinc/00/86/59/573008659.db2.gz YUZVJMOWZQLOMT-WDSKDSINSA-N -1 0 144.170 0.744 10 0 ACAERM CO[C@](C(=O)[O-])(C(C)C)[C@H](C)O 238409927 573007874 /nfs/dbraw/zinc/00/78/74/573007874.db2.gz CTWXHDFUDGAIHR-POYBYMJQSA-N -1 0 176.212 0.493 10 0 ACAERM COc1nnc(N(C)C)cc1C(=O)[O-] 259308033 573007919 /nfs/dbraw/zinc/00/79/19/573007919.db2.gz BXWYIDJBZUJSFU-UHFFFAOYSA-N -1 0 197.194 0.249 10 0 ACAERM CSc1n[n-]c(=NN)s1 104553272 573007942 /nfs/dbraw/zinc/00/79/42/573007942.db2.gz LCCBQNQOKVCDGY-UHFFFAOYSA-N -1 0 162.243 0.546 10 0 ACAERM O=C([O-])/C=C/CNC(=O)NC1CC1 308221991 573008005 /nfs/dbraw/zinc/00/80/05/573008005.db2.gz OPARUBMLNTYAAL-OWOJBTEDSA-N -1 0 184.195 0.089 10 0 ACAERM CC1(C)C[C@](C)(C(=O)[O-])C[C@@H]1C(N)=O 238252261 573008071 /nfs/dbraw/zinc/00/80/71/573008071.db2.gz CLABFNSVXKTXSO-LHLIQPBNSA-N -1 0 199.250 0.999 10 0 ACAERM CC1(C)C[C@](C)(C(N)=O)C[C@H]1C(=O)[O-] 238252168 573008148 /nfs/dbraw/zinc/00/81/48/573008148.db2.gz QZNXCBPNVMASLA-QUBYGPBYSA-N -1 0 199.250 0.999 10 0 ACAERM NN[C@H](C(=O)[O-])C1CCCCC1 104551425 573008186 /nfs/dbraw/zinc/00/81/86/573008186.db2.gz MYIKZFRWPOCAJV-ZETCQYMHSA-N -1 0 172.228 0.483 10 0 ACAERM Cc1c(C(=O)[O-])sc2nncn12 76860839 573008220 /nfs/dbraw/zinc/00/82/20/573008220.db2.gz ALDTWCDVILKKJB-UHFFFAOYSA-N -1 0 183.192 0.797 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2CO[C@@H]1C2 104548921 573008359 /nfs/dbraw/zinc/00/83/59/573008359.db2.gz RHAAUNAQIWSEPL-UOWFLXDJSA-N -1 0 128.127 0.106 10 0 ACAERM COC[C@H]1CC[C@H]1C(=O)[O-] 87924680 573008435 /nfs/dbraw/zinc/00/84/35/573008435.db2.gz YUZVJMOWZQLOMT-PHDIDXHHSA-N -1 0 144.170 0.744 10 0 ACAERM Cc1cc([C@@H](O)CC(=O)[O-])c(C)o1 642826065 573008506 /nfs/dbraw/zinc/00/85/06/573008506.db2.gz AVYOZSFJHDSZKG-QMMMGPOBSA-N -1 0 183.183 0.833 10 0 ACAERM Cc1cnc(N)c(CCC(=O)[O-])c1 87925795 573008682 /nfs/dbraw/zinc/00/86/82/573008682.db2.gz ICKWOXIQPGTKKX-UHFFFAOYSA-N -1 0 180.207 0.989 10 0 ACAERM NN[C@@H](C(=O)[O-])c1ccsc1 104546973 573008706 /nfs/dbraw/zinc/00/87/06/573008706.db2.gz SCBJXWRFNOCMHP-RXMQYKEDSA-N -1 0 172.209 0.337 10 0 ACAERM CCN1C(=O)C[C@@H](CC(=O)[O-])[C@H]1C 238251909 573008739 /nfs/dbraw/zinc/00/87/39/573008739.db2.gz HYDCZUPEEGYRDI-RQJHMYQMSA-N -1 0 185.223 0.718 10 0 ACAERM NN=c1nc(C(F)F)nc(Cl)[n-]1 104554982 573008749 /nfs/dbraw/zinc/00/87/49/573008749.db2.gz MONWIRSXBULHJI-UHFFFAOYSA-N -1 0 195.560 0.748 10 0 ACAERM Cn1cc([C@@H]2CC[C@@H]2C(=O)[O-])cn1 87925092 573008752 /nfs/dbraw/zinc/00/87/52/573008752.db2.gz CNISLKSJNXMMIY-YUMQZZPRSA-N -1 0 180.207 0.998 10 0 ACAERM COC[C@H]1CC[C@@H]1C(=O)[O-] 87924678 573008761 /nfs/dbraw/zinc/00/87/61/573008761.db2.gz YUZVJMOWZQLOMT-RITPCOANSA-N -1 0 144.170 0.744 10 0 ACAERM O=C([O-])c1n[nH]c([C@H]2CCCO2)n1 259598697 573009427 /nfs/dbraw/zinc/00/94/27/573009427.db2.gz CYHWHDVAOLTOSM-SCSAIBSYSA-N -1 0 183.167 0.354 10 0 ACAERM O=C([O-])C(Cl)(Cl)CO 113422018 573008892 /nfs/dbraw/zinc/00/88/92/573008892.db2.gz LMVZMPTYCHZYLK-UHFFFAOYSA-N -1 0 158.968 0.237 10 0 ACAERM COC[C@@H]1CC[C@H]1C(=O)[O-] 87924679 573008987 /nfs/dbraw/zinc/00/89/87/573008987.db2.gz YUZVJMOWZQLOMT-NTSWFWBYSA-N -1 0 144.170 0.744 10 0 ACAERM Cc1ccc(C)n1NC[C@H](O)C(=O)[O-] 308474203 573009136 /nfs/dbraw/zinc/00/91/36/573009136.db2.gz IWBDLZZMZWRXOU-QMMMGPOBSA-N -1 0 198.222 0.094 10 0 ACAERM O=C([O-])c1n[nH]c([C@@H]2CCCO2)n1 259598688 573009462 /nfs/dbraw/zinc/00/94/62/573009462.db2.gz CYHWHDVAOLTOSM-BYPYZUCNSA-N -1 0 183.167 0.354 10 0 ACAERM Cn1ncnc1C[C@H]1CC[C@H]1C(=O)[O-] 87924796 573009520 /nfs/dbraw/zinc/00/95/20/573009520.db2.gz XMFVKYYQJHJUBA-RNFRBKRXSA-N -1 0 195.222 0.468 10 0 ACAERM Cn1nccc1[C@H]1CC[C@H]1C(=O)[O-] 87924784 573009985 /nfs/dbraw/zinc/00/99/85/573009985.db2.gz FXOGLZDLXCZSME-NKWVEPMBSA-N -1 0 180.207 0.998 10 0 ACAERM N=NC(N)Nc1ccc(C(=O)[O-])cc1 104551243 573010039 /nfs/dbraw/zinc/01/00/39/573010039.db2.gz SNFGBKQIKAQZNJ-UHFFFAOYSA-N -1 0 194.194 0.195 10 0 ACAERM O=C([O-])CC[C@H]1CCN(C2CC2)C1=O 258222630 573010087 /nfs/dbraw/zinc/01/00/87/573010087.db2.gz YQRXQMSZGWXEKK-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM Cn1nccc1[C@@H]1CC[C@H]1C(=O)[O-] 87924783 573010176 /nfs/dbraw/zinc/01/01/76/573010176.db2.gz FXOGLZDLXCZSME-RNFRBKRXSA-N -1 0 180.207 0.998 10 0 ACAERM CC1(C)C[C@](C)(C(N)=O)C[C@@H]1C(=O)[O-] 238252147 573010351 /nfs/dbraw/zinc/01/03/51/573010351.db2.gz QZNXCBPNVMASLA-LHLIQPBNSA-N -1 0 199.250 0.999 10 0 ACAERM CC1(C)C[C@](C)(C(=O)[O-])C[C@H]1C(N)=O 238252309 573010577 /nfs/dbraw/zinc/01/05/77/573010577.db2.gz CLABFNSVXKTXSO-QUBYGPBYSA-N -1 0 199.250 0.999 10 0 ACAERM Cn1nccc1[C@H]1CC[C@@H]1C(=O)[O-] 87924782 573010535 /nfs/dbraw/zinc/01/05/35/573010535.db2.gz FXOGLZDLXCZSME-BQBZGAKWSA-N -1 0 180.207 0.998 10 0 ACAERM CC1=C[C@@](C)(CC(=O)[O-])NC1=O 238251596 573010631 /nfs/dbraw/zinc/01/06/31/573010631.db2.gz YXTMEKFRAXBQPC-QMMMGPOBSA-N -1 0 169.180 0.296 10 0 ACAERM Cn1ccnc1[C@@H]1CC[C@@H]1C(=O)[O-] 87924885 573010788 /nfs/dbraw/zinc/01/07/88/573010788.db2.gz JPOPHVILEGOYQZ-RQJHMYQMSA-N -1 0 180.207 0.998 10 0 ACAERM CCOC(=O)c1nccc(C(=O)[O-])n1 257922754 573011209 /nfs/dbraw/zinc/01/12/09/573011209.db2.gz NVKKLJAWQCKICP-UHFFFAOYSA-N -1 0 196.162 0.352 10 0 ACAERM Cn1cc([C@H]2CC[C@H]2C(=O)[O-])cn1 87925095 573011009 /nfs/dbraw/zinc/01/10/09/573011009.db2.gz CNISLKSJNXMMIY-HTQZYQBOSA-N -1 0 180.207 0.998 10 0 ACAERM Cn1ccnc1[C@@H]1CC[C@H]1C(=O)[O-] 87924887 573011214 /nfs/dbraw/zinc/01/12/14/573011214.db2.gz JPOPHVILEGOYQZ-RNFRBKRXSA-N -1 0 180.207 0.998 10 0 ACAERM Cn1ccnc1[C@H]1CC[C@@H]1C(=O)[O-] 87924886 573011060 /nfs/dbraw/zinc/01/10/60/573011060.db2.gz JPOPHVILEGOYQZ-BQBZGAKWSA-N -1 0 180.207 0.998 10 0 ACAERM C[C@H](Cc1cccnc1N)C(=O)[O-] 87925644 573011203 /nfs/dbraw/zinc/01/12/03/573011203.db2.gz LPTBDYTVSISVPF-ZCFIWIBFSA-N -1 0 180.207 0.927 10 0 ACAERM Cn1ccnc1[C@H]1CC[C@H]1C(=O)[O-] 87924888 573011146 /nfs/dbraw/zinc/01/11/46/573011146.db2.gz JPOPHVILEGOYQZ-NKWVEPMBSA-N -1 0 180.207 0.998 10 0 ACAERM CCC[C@](C)(CO)S(=O)(=O)[O-] 238253146 573011956 /nfs/dbraw/zinc/01/19/56/573011956.db2.gz CSIAGCVXDIKVBT-ZCFIWIBFSA-N -1 0 182.241 0.425 10 0 ACAERM CC(C)C[C@@H](C)N(C)C(=O)C(=O)[O-] 42597410 573011983 /nfs/dbraw/zinc/01/19/83/573011983.db2.gz UZRYXQPLXBQGOS-SSDOTTSWSA-N -1 0 187.239 0.964 10 0 ACAERM Cc1ccc(C)n1NC[C@@H](O)C(=O)[O-] 308474202 573012375 /nfs/dbraw/zinc/01/23/75/573012375.db2.gz IWBDLZZMZWRXOU-MRVPVSSYSA-N -1 0 198.222 0.094 10 0 ACAERM CC1(C)NC(=S)N[C@@H]1C([O-])=S 238257039 573012545 /nfs/dbraw/zinc/01/25/45/573012545.db2.gz KNQHOONFIAAVSR-GSVOUGTGSA-N -1 0 190.293 0.497 10 0 ACAERM Cc1csc(C2(C(=O)[O-])COC2)n1 259309407 573012551 /nfs/dbraw/zinc/01/25/51/573012551.db2.gz QWWPEUFNBOHIRV-UHFFFAOYSA-N -1 0 199.231 0.804 10 0 ACAERM O=C([O-])CC[C@@H]1CCN(C2CC2)C1=O 258222628 573012574 /nfs/dbraw/zinc/01/25/74/573012574.db2.gz YQRXQMSZGWXEKK-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM CCCO[C@H]1NC(=O)[N-]C(=O)N1C 238252379 573012578 /nfs/dbraw/zinc/01/25/78/573012578.db2.gz QXCZXTPMBVOIIR-ZETCQYMHSA-N -1 0 187.199 0.061 10 0 ACAERM COc1ccc(/C=C(\N)C(=O)[O-])nc1 308475536 573012858 /nfs/dbraw/zinc/01/28/58/573012858.db2.gz KYBPZXNBPKLFEK-YWEYNIOJSA-N -1 0 194.190 0.474 10 0 ACAERM CC(=O)SC/C=C\C(=O)[O-] 213921028 573013029 /nfs/dbraw/zinc/01/30/29/573013029.db2.gz GICAMROVBKQWLX-IHWYPQMZSA-N -1 0 160.194 0.907 10 0 ACAERM Cc1nc(=S)c(N)n[n-]1 104561868 573013251 /nfs/dbraw/zinc/01/32/51/573013251.db2.gz YXPGWJAXLWHTGM-UHFFFAOYSA-N -1 0 142.187 0.425 10 0 ACAERM Cc1[n-]nc(N)c(=O)c1C 104562870 573013402 /nfs/dbraw/zinc/01/34/02/573013402.db2.gz FPOKGETVFLDHCG-UHFFFAOYSA-N -1 0 139.158 0.381 10 0 ACAERM CC1=C[C@H](C(=O)[O-])[C@H]2C[C@@H]1OC2=O 238253243 573013687 /nfs/dbraw/zinc/01/36/87/573013687.db2.gz FQIJDNPBXJDPSW-XVMARJQXSA-N -1 0 182.175 0.579 10 0 ACAERM NNc1ccc(F)cc1C(=O)C(=O)[O-] 104558722 573013828 /nfs/dbraw/zinc/01/38/28/573013828.db2.gz XACCGEJRMMIOCU-UHFFFAOYSA-N -1 0 198.153 0.379 10 0 ACAERM O=C([O-])c1c(O)ccc2n[nH]nc12 113612221 573013945 /nfs/dbraw/zinc/01/39/45/573013945.db2.gz CJBHGZXXYLJZRM-UHFFFAOYSA-N -1 0 179.135 0.362 10 0 ACAERM CCOC1=NOC(=S)[N-][C@@H]1C 238255390 573022144 /nfs/dbraw/zinc/02/21/44/573022144.db2.gz KUTWXLIFZVDAKE-SCSAIBSYSA-N -1 0 174.225 0.630 10 0 ACAERM CCC(=O)C=C([O-])c1nccn1C 382232392 573014811 /nfs/dbraw/zinc/01/48/11/573014811.db2.gz DHWYEPMOFKPSBF-UHFFFAOYSA-N -1 0 180.207 0.972 10 0 ACAERM C/C=C(\NC(=O)[C@H]1[C@@H](C)[C@H]1C)C(=O)[O-] 308476130 573014820 /nfs/dbraw/zinc/01/48/20/573014820.db2.gz TVLRRKHAPPVNBS-YLBMUZIASA-N -1 0 197.234 0.993 10 0 ACAERM CC(C)OC(=O)NC/C=C\C(=O)[O-] 308222726 573014962 /nfs/dbraw/zinc/01/49/62/573014962.db2.gz PDHACQRTKPPXTA-ARJAWSKDSA-N -1 0 187.195 0.762 10 0 ACAERM O=C([O-])CNN1CCCCC1 113621099 573015796 /nfs/dbraw/zinc/01/57/96/573015796.db2.gz PRSWALMQXKFZFA-UHFFFAOYSA-N -1 0 158.201 0.062 10 0 ACAERM O=C([O-])CC1OCCCCO1 257924722 573016010 /nfs/dbraw/zinc/01/60/10/573016010.db2.gz BASKCOMXMYLXBW-UHFFFAOYSA-N -1 0 160.169 0.614 10 0 ACAERM Cc1nc2c(n1C)CC[C@@H](C(=O)[O-])C2 82387304 573016144 /nfs/dbraw/zinc/01/61/44/573016144.db2.gz CAQYMLYLNUYHPC-SSDOTTSWSA-N -1 0 194.234 0.918 10 0 ACAERM O=C([O-])C1(C2CC2)COC1 23834361 573016815 /nfs/dbraw/zinc/01/68/15/573016815.db2.gz WJQQGMLKQUIRPC-UHFFFAOYSA-N -1 0 142.154 0.498 10 0 ACAERM Cn1sc(C(=O)[O-])cc1=O 258526516 573016885 /nfs/dbraw/zinc/01/68/85/573016885.db2.gz MWPYWHVFOHLGAM-UHFFFAOYSA-N -1 0 159.166 0.145 10 0 ACAERM O=C([O-])C[C@H]1CCN(C2CCC2)C1=O 258224614 573017002 /nfs/dbraw/zinc/01/70/02/573017002.db2.gz YWIDHWOKQVBGRT-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM C=C[P@](=O)([O-])OC 113612045 573017558 /nfs/dbraw/zinc/01/75/58/573017558.db2.gz XHDNNRGTROLZCF-UHFFFAOYSA-N -1 0 122.060 0.962 10 0 ACAERM COc1ccc(C(=O)[O-])cc1NN 104568830 573017676 /nfs/dbraw/zinc/01/76/76/573017676.db2.gz OCHNVPDSKCMESB-UHFFFAOYSA-N -1 0 182.179 0.679 10 0 ACAERM O=C([O-])CNc1cncc(F)c1 113654966 573017679 /nfs/dbraw/zinc/01/76/79/573017679.db2.gz CYIFKUVIIVWGRB-UHFFFAOYSA-N -1 0 170.143 0.717 10 0 ACAERM O=c1nc2[n-]cncc-2s1 113613778 573018020 /nfs/dbraw/zinc/01/80/20/573018020.db2.gz DCSLKYLPOSSKFY-UHFFFAOYSA-N -1 0 153.166 0.380 10 0 ACAERM CC1(CCC(=O)[O-])CC(=O)NC(=O)C1 238254122 573018194 /nfs/dbraw/zinc/01/81/94/573018194.db2.gz PVTLSIWCIRTQOI-UHFFFAOYSA-N -1 0 199.206 0.294 10 0 ACAERM Cc1nc2c(n1C)CC[C@H](C(=O)[O-])C2 82387303 573018362 /nfs/dbraw/zinc/01/83/62/573018362.db2.gz CAQYMLYLNUYHPC-ZETCQYMHSA-N -1 0 194.234 0.918 10 0 ACAERM CC[C@H](CCOC)NC(=O)C(=O)[O-] 308226652 573018668 /nfs/dbraw/zinc/01/86/68/573018668.db2.gz NCCYUYDDMVPARC-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM Nc1c[n-]nc(Cl)c1=O 104568686 573018905 /nfs/dbraw/zinc/01/89/05/573018905.db2.gz YDPXVWXSLJXHCF-UHFFFAOYSA-N -1 0 145.549 0.006 10 0 ACAERM CC[C@@H](CCOC)NC(=O)C(=O)[O-] 308226650 573018908 /nfs/dbraw/zinc/01/89/08/573018908.db2.gz NCCYUYDDMVPARC-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM CC(C)n1c(CO)cnc1C(=O)[O-] 258226419 573019532 /nfs/dbraw/zinc/01/95/32/573019532.db2.gz PPQANRDHXNLARB-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM O=C([O-])c1c[nH]c(=S)o1 257924451 573019962 /nfs/dbraw/zinc/01/99/62/573019962.db2.gz RYBXCYGKOCEWOI-UHFFFAOYSA-N -1 0 145.139 0.662 10 0 ACAERM O=C([O-])C[C@@H]1CCN(C2CCC2)C1=O 258224617 573020052 /nfs/dbraw/zinc/02/00/52/573020052.db2.gz YWIDHWOKQVBGRT-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM CC1=C[C@H](O)[C@@H](O)C/C1=C\C(=O)[O-] 238254091 573020713 /nfs/dbraw/zinc/02/07/13/573020713.db2.gz KKAYKXSTKGCYPH-ICLDZVTRSA-N -1 0 184.191 0.069 10 0 ACAERM O=C1CC[C@@]2(C(=O)[O-])CCCCN12 141724152 573021040 /nfs/dbraw/zinc/02/10/40/573021040.db2.gz NDGQUDHGVWQCSA-SECBINFHSA-N -1 0 183.207 0.616 10 0 ACAERM O=C([O-])[C@H](F)C(F)F 113695626 573021432 /nfs/dbraw/zinc/02/14/32/573021432.db2.gz CKQSBYDHYWBCJM-PVQJCKRUSA-N -1 0 128.049 0.674 10 0 ACAERM C[C@@H](C(=O)[O-])N(N)Cc1ccccc1 113681156 573021656 /nfs/dbraw/zinc/02/16/56/573021656.db2.gz UEIZOTRHQZWPTQ-QMMMGPOBSA-N -1 0 194.234 0.835 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](C)NC(=S)N1 113686818 573022209 /nfs/dbraw/zinc/02/22/09/573022209.db2.gz MTOBPORKKWURCF-GSVOUGTGSA-N -1 0 186.236 0.211 10 0 ACAERM CC1=C[C@H](O)[C@H](O)C/C1=C\C(=O)[O-] 238254270 573022061 /nfs/dbraw/zinc/02/20/61/573022061.db2.gz KKAYKXSTKGCYPH-VJYOWIMYSA-N -1 0 184.191 0.069 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cnc(C)nn1 82396011 573022192 /nfs/dbraw/zinc/02/21/92/573022192.db2.gz HYFIGKBFJWDIMS-ZCFIWIBFSA-N -1 0 181.195 0.758 10 0 ACAERM CC[C@H](C)N1C(=O)CC(C(=O)[O-])=C1N 104576388 573022434 /nfs/dbraw/zinc/02/24/34/573022434.db2.gz LMNZOYAHCOBOMY-YFKPBYRVSA-N -1 0 198.222 0.272 10 0 ACAERM C[C@@H](NN1CCCCC1)C(=O)[O-] 113703141 573022454 /nfs/dbraw/zinc/02/24/54/573022454.db2.gz XQBUAEBDRUXSPI-SSDOTTSWSA-N -1 0 172.228 0.450 10 0 ACAERM C[C@H](F)c1nc(Cl)[n-]c(=NN)n1 104572052 573023018 /nfs/dbraw/zinc/02/30/18/573023018.db2.gz SBOJPBJNAPKBKR-REOHCLBHSA-N -1 0 191.597 0.841 10 0 ACAERM O=C1C=C([O-])Nc2nonc2N1 113686943 573022619 /nfs/dbraw/zinc/02/26/19/573022619.db2.gz NTPQLEWWFIMFAU-UHFFFAOYSA-N -1 0 168.112 0.483 10 0 ACAERM O=C([O-])[C@@H](F)C(F)F 113695624 573022654 /nfs/dbraw/zinc/02/26/54/573022654.db2.gz CKQSBYDHYWBCJM-SFOWXEAESA-N -1 0 128.049 0.674 10 0 ACAERM C[C@H]([NH+]1CCOCC1)C1(C(=O)[O-])CC1 258202885 573022809 /nfs/dbraw/zinc/02/28/09/573022809.db2.gz WZXSSEDPSLQSMO-QMMMGPOBSA-N -1 0 199.250 0.572 10 0 ACAERM Cc1[nH][n-]c2coc(=O)c1-2 113687154 573022918 /nfs/dbraw/zinc/02/29/18/573022918.db2.gz WMYZPXQDEHPDOT-UHFFFAOYSA-N -1 0 138.126 0.389 10 0 ACAERM O=C([O-])CCC[C@@H]1CC(=O)N1 113707040 573023783 /nfs/dbraw/zinc/02/37/83/573023783.db2.gz XOCNUOKTXUZFIP-RXMQYKEDSA-N -1 0 157.169 0.130 10 0 ACAERM O=C([O-])CCC[C@H]1CC(=O)N1 113709391 573023799 /nfs/dbraw/zinc/02/37/99/573023799.db2.gz XOCNUOKTXUZFIP-YFKPBYRVSA-N -1 0 157.169 0.130 10 0 ACAERM CCOC1=CN[C@@H](C(=O)[O-])C1 238254579 573023823 /nfs/dbraw/zinc/02/38/23/573023823.db2.gz JMKPVUZPBRUVJH-ZCFIWIBFSA-N -1 0 157.169 0.311 10 0 ACAERM Cc1cc(CC(=O)[O-])nc(C)n1 82403170 573023986 /nfs/dbraw/zinc/02/39/86/573023986.db2.gz JWUXTRBYBFSBJG-UHFFFAOYSA-N -1 0 166.180 0.721 10 0 ACAERM CC(=O)c1c(C(=O)[O-])cc(=O)[nH]c1C 113684351 573024082 /nfs/dbraw/zinc/02/40/82/573024082.db2.gz GJDQLRKATCTNPG-UHFFFAOYSA-N -1 0 195.174 0.584 10 0 ACAERM CC(C)(C)n1nc(CCCO)[nH]c1=O 258202869 573024203 /nfs/dbraw/zinc/02/42/03/573024203.db2.gz WZTXHGVDQGXYRO-UHFFFAOYSA-N -1 0 199.254 0.664 10 0 ACAERM O=C([O-])c1snc2c1NCCO2 82392405 573024411 /nfs/dbraw/zinc/02/44/11/573024411.db2.gz OXMFJDXOPBVRHT-UHFFFAOYSA-N -1 0 186.192 0.646 10 0 ACAERM CC[C@@H](C)N1C(=O)CC(C(=O)[O-])=C1N 104576381 573024495 /nfs/dbraw/zinc/02/44/95/573024495.db2.gz LMNZOYAHCOBOMY-RXMQYKEDSA-N -1 0 198.222 0.272 10 0 ACAERM CC[C@H](C(=O)[O-])c1ncnn1CC 308229113 573024511 /nfs/dbraw/zinc/02/45/11/573024511.db2.gz SDNHQFNYBWJPTN-LURJTMIESA-N -1 0 183.211 0.876 10 0 ACAERM CC(C)S(=O)(=O)[N-]c1cnoc1 82393628 573024578 /nfs/dbraw/zinc/02/45/78/573024578.db2.gz MGANHOPABFWZCS-UHFFFAOYSA-N -1 0 190.224 0.825 10 0 ACAERM O=C([O-])C(=O)c1cnc2cc[nH]cc1-2 113676717 573025463 /nfs/dbraw/zinc/02/54/63/573025463.db2.gz LWDNSHAZYNFKHL-UHFFFAOYSA-N -1 0 190.158 0.830 10 0 ACAERM CC[C@@H](C(=O)[O-])c1ncnn1CC 308229117 573025665 /nfs/dbraw/zinc/02/56/65/573025665.db2.gz SDNHQFNYBWJPTN-ZCFIWIBFSA-N -1 0 183.211 0.876 10 0 ACAERM Cc1ccncc1[C@H]([NH3+])C(=O)[O-] 82403089 573025781 /nfs/dbraw/zinc/02/57/81/573025781.db2.gz KMDZYPLSKYJQCG-ZETCQYMHSA-N -1 0 166.180 0.474 10 0 ACAERM Cc1n[nH]c2c1C[C@@H](C(=O)[O-])C2 82403175 573025876 /nfs/dbraw/zinc/02/58/76/573025876.db2.gz ATJXETTVNLRQDV-RXMQYKEDSA-N -1 0 166.180 0.518 10 0 ACAERM Cn1cc(Nc2nc(N)ns2)cn1 85427710 573025882 /nfs/dbraw/zinc/02/58/82/573025882.db2.gz MKLVTTWFNFYUSS-UHFFFAOYSA-N -1 0 196.239 0.597 10 0 ACAERM C[C@H](NN1CCCCC1)C(=O)[O-] 113703142 573025899 /nfs/dbraw/zinc/02/58/99/573025899.db2.gz XQBUAEBDRUXSPI-ZETCQYMHSA-N -1 0 172.228 0.450 10 0 ACAERM Cc1n[nH]c([C@H](C)O)c1C(=O)[O-] 113686581 573025918 /nfs/dbraw/zinc/02/59/18/573025918.db2.gz KZAIDOGHDOMTHU-BYPYZUCNSA-N -1 0 170.168 0.470 10 0 ACAERM C[C@H](C(=O)[O-])N(N)Cc1ccccc1 113681158 573025932 /nfs/dbraw/zinc/02/59/32/573025932.db2.gz UEIZOTRHQZWPTQ-MRVPVSSYSA-N -1 0 194.234 0.835 10 0 ACAERM CCCc1nnc(-c2nc(=O)o[n-]2)o1 238254903 573026472 /nfs/dbraw/zinc/02/64/72/573026472.db2.gz UPANQYHHZAQMTH-UHFFFAOYSA-N -1 0 196.166 0.365 10 0 ACAERM CCOCc1ncc(C(=O)[O-])n1C 257924640 573026697 /nfs/dbraw/zinc/02/66/97/573026697.db2.gz RZMHNJZZNMTPMS-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM C[C@H](CCCC(=O)[O-])O[N+](=O)[O-] 113734631 573026823 /nfs/dbraw/zinc/02/68/23/573026823.db2.gz WCJMWGWSDDVBOJ-RXMQYKEDSA-N -1 0 177.156 0.838 10 0 ACAERM CCOC1=NOC(=S)[N-][C@H]1C 238255399 573026959 /nfs/dbraw/zinc/02/69/59/573026959.db2.gz KUTWXLIFZVDAKE-BYPYZUCNSA-N -1 0 174.225 0.630 10 0 ACAERM NN=c1nc(CF)nc(Cl)[n-]1 104572076 573027104 /nfs/dbraw/zinc/02/71/04/573027104.db2.gz YDKLECVLCBDJHM-UHFFFAOYSA-N -1 0 177.570 0.280 10 0 ACAERM CCC[C@@H](O)OS(=O)[O-] 238256602 573027808 /nfs/dbraw/zinc/02/78/08/573027808.db2.gz NVKOCGWUPCVGGF-BYPYZUCNSA-N -1 0 154.187 0.258 10 0 ACAERM CC1=C[C@](C)(CC(=O)[O-])NC1=O 238256289 573028330 /nfs/dbraw/zinc/02/83/30/573028330.db2.gz YXTMEKFRAXBQPC-MRVPVSSYSA-N -1 0 169.180 0.296 10 0 ACAERM O=C([O-])CN1OC2(CCCC2)CC1=O 257924607 573029209 /nfs/dbraw/zinc/02/92/09/573029209.db2.gz YSVUGYAWJAIRBP-UHFFFAOYSA-N -1 0 199.206 0.548 10 0 ACAERM Cn1nc([C@H]2CCCO2)cc1C(=O)[O-] 259315717 573029439 /nfs/dbraw/zinc/02/94/39/573029439.db2.gz RPIIFSKHJPSKRO-MRVPVSSYSA-N -1 0 196.206 0.970 10 0 ACAERM CC(C)[C@@H](C)[C@H](O)C(=O)[O-] 85446210 573029828 /nfs/dbraw/zinc/02/98/28/573029828.db2.gz UBHBVMUGVXNEFN-RITPCOANSA-N -1 0 146.186 0.724 10 0 ACAERM C[C@@H]1C[C@@H]([C@H](O)C(=O)[O-])CCO1 85446271 573031491 /nfs/dbraw/zinc/03/14/91/573031491.db2.gz OEJNBGAWQDTAMX-VQVTYTSYSA-N -1 0 174.196 0.247 10 0 ACAERM Cc1ccncc1[C@H](O)C(=O)[O-] 85440580 573030472 /nfs/dbraw/zinc/03/04/72/573030472.db2.gz CTHAVSAMPIPFBT-ZETCQYMHSA-N -1 0 167.164 0.508 10 0 ACAERM CCOc1nc2ncnc-2c(O)[n-]1 238256713 573030522 /nfs/dbraw/zinc/03/05/22/573030522.db2.gz GUNPTKZPHYCEDJ-UHFFFAOYSA-N -1 0 180.167 0.457 10 0 ACAERM C[C@]([NH3+])(C(=O)[O-])c1ccnc(F)c1 104577306 573030617 /nfs/dbraw/zinc/03/06/17/573030617.db2.gz VPIZZGSHIPNABZ-MRVPVSSYSA-N -1 0 184.170 0.479 10 0 ACAERM CCC[C@](C)(O)C(=O)C(=O)[O-] 238256736 573030944 /nfs/dbraw/zinc/03/09/44/573030944.db2.gz HULLYFNBZKSQAD-ZETCQYMHSA-N -1 0 160.169 0.191 10 0 ACAERM O=C([O-])[C@@H]1NOC2=C1CCC2 104577712 573031036 /nfs/dbraw/zinc/03/10/36/573031036.db2.gz VGPJZOKHTSWYAX-ZCFIWIBFSA-N -1 0 155.153 0.412 10 0 ACAERM CN(C(=O)C(=O)[O-])C(C)(C)C 113762183 573031039 /nfs/dbraw/zinc/03/10/39/573031039.db2.gz WGWURZYGVHKWIV-UHFFFAOYSA-N -1 0 159.185 0.328 10 0 ACAERM C[C@H](CC(=O)[O-])Cc1nc(N)n(C)n1 128399997 573031147 /nfs/dbraw/zinc/03/11/47/573031147.db2.gz IYUBHPMYLGAHGI-YFKPBYRVSA-N -1 0 198.226 0.051 10 0 ACAERM COC(=O)c1n[n-]c(=S)o1 259314288 573031426 /nfs/dbraw/zinc/03/14/26/573031426.db2.gz WCHVLUGDDPFXQT-UHFFFAOYSA-N -1 0 160.154 0.145 10 0 ACAERM C[C@@H]1CCC[C@H]1[C@H](O)C(=O)[O-] 85446087 573031845 /nfs/dbraw/zinc/03/18/45/573031845.db2.gz FROMFFZWOHZQFS-QYNIQEEDSA-N -1 0 158.197 0.868 10 0 ACAERM C/C(=C/C=C\C(=O)[O-])CO 211873766 573031847 /nfs/dbraw/zinc/03/18/47/573031847.db2.gz CPOTTWTZQDXMJQ-ZUMAWFIWSA-N -1 0 142.154 0.566 10 0 ACAERM CCc1cnnc(CCC(=O)[O-])n1 257931879 573032222 /nfs/dbraw/zinc/03/22/22/573032222.db2.gz SYJRZCTYKGEBGF-UHFFFAOYSA-N -1 0 181.195 0.451 10 0 ACAERM C[C@@H](CC(=O)[O-])Cc1nc(N)n(C)n1 128400237 573032321 /nfs/dbraw/zinc/03/23/21/573032321.db2.gz IYUBHPMYLGAHGI-RXMQYKEDSA-N -1 0 198.226 0.051 10 0 ACAERM O=C([O-])C(=O)Oc1ccccc1 113792789 573032329 /nfs/dbraw/zinc/03/23/29/573032329.db2.gz YVWNBNDYTKPZFP-UHFFFAOYSA-N -1 0 166.132 0.677 10 0 ACAERM CC(C)[C@H](C)[C@H](O)C(=O)[O-] 85446212 573032673 /nfs/dbraw/zinc/03/26/73/573032673.db2.gz UBHBVMUGVXNEFN-WDSKDSINSA-N -1 0 146.186 0.724 10 0 ACAERM Cn1nc(CCCCC(=O)[O-])nc1N 128399296 573032692 /nfs/dbraw/zinc/03/26/92/573032692.db2.gz XCBALZCNHSLMKE-UHFFFAOYSA-N -1 0 198.226 0.195 10 0 ACAERM CSCc1n[nH]cc1C(=O)[O-] 257931036 573032764 /nfs/dbraw/zinc/03/27/64/573032764.db2.gz PCIBEIYODCTFMG-UHFFFAOYSA-N -1 0 172.209 0.971 10 0 ACAERM CN(C)Cc1snnc1C(=O)[O-] 257931021 573032794 /nfs/dbraw/zinc/03/27/94/573032794.db2.gz PAPQWMCXMNSAAK-UHFFFAOYSA-N -1 0 187.224 0.298 10 0 ACAERM CC1=C[C@@H](O)[C@@H](O)C/C1=C\C(=O)[O-] 238248655 573033040 /nfs/dbraw/zinc/03/30/40/573033040.db2.gz KKAYKXSTKGCYPH-SLQBNDFVSA-N -1 0 184.191 0.069 10 0 ACAERM COC(=O)C[C@@H](C)[C@@H](O)CC(=O)[O-] 308235201 573033212 /nfs/dbraw/zinc/03/32/12/573033212.db2.gz VTIAFAZVSGEYJS-RITPCOANSA-N -1 0 190.195 0.021 10 0 ACAERM Cn1nc(C(=O)[O-])c(Cl)cc1=O 113725534 573033158 /nfs/dbraw/zinc/03/31/58/573033158.db2.gz VXVLRDXOLXLJOB-UHFFFAOYSA-N -1 0 188.570 0.132 10 0 ACAERM CC/C=C\[C@@H](O)C(=O)CCC(=O)[O-] 308232784 573033242 /nfs/dbraw/zinc/03/32/42/573033242.db2.gz UKWSOJARXAECLP-KFOINNEUSA-N -1 0 186.207 0.747 10 0 ACAERM O=C([O-])[C@@H](O)C1CCSCC1 85446052 573033269 /nfs/dbraw/zinc/03/32/69/573033269.db2.gz KYTIUPAWEMSAKP-LURJTMIESA-N -1 0 176.237 0.575 10 0 ACAERM COC(=O)C[C@H](C)[C@H](O)CC(=O)[O-] 308235200 573033315 /nfs/dbraw/zinc/03/33/15/573033315.db2.gz VTIAFAZVSGEYJS-NTSWFWBYSA-N -1 0 190.195 0.021 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1cc[nH]c(=O)c1 104577851 573033363 /nfs/dbraw/zinc/03/33/63/573033363.db2.gz SCSLZQWFNUONKU-QMMMGPOBSA-N -1 0 182.179 0.046 10 0 ACAERM CC(C)[C@H](C)[C@@H](O)C(=O)[O-] 85446216 573033503 /nfs/dbraw/zinc/03/35/03/573033503.db2.gz UBHBVMUGVXNEFN-NTSWFWBYSA-N -1 0 146.186 0.724 10 0 ACAERM O=C([O-])[C@H](O)C1CCSCC1 85446054 573033712 /nfs/dbraw/zinc/03/37/12/573033712.db2.gz KYTIUPAWEMSAKP-ZCFIWIBFSA-N -1 0 176.237 0.575 10 0 ACAERM CC1=C[C@@H](O)[C@H](O)C/C1=C\C(=O)[O-] 238248936 573034070 /nfs/dbraw/zinc/03/40/70/573034070.db2.gz KKAYKXSTKGCYPH-CTDODENGSA-N -1 0 184.191 0.069 10 0 ACAERM CC1(C(=O)[O-])CSC1 77011059 573034072 /nfs/dbraw/zinc/03/40/72/573034072.db2.gz WXZNWQGSKLASHM-UHFFFAOYSA-N -1 0 132.184 0.824 10 0 ACAERM COc1nc(C(=O)[O-])c2n1CCCC2 259316635 573034753 /nfs/dbraw/zinc/03/47/53/573034753.db2.gz GXGSWJRKIMHSNM-UHFFFAOYSA-N -1 0 196.206 0.926 10 0 ACAERM Cc1cc(=O)n(-c2cnccn2)[n-]1 87969525 573034949 /nfs/dbraw/zinc/03/49/49/573034949.db2.gz SZZPSWGHTVUYKZ-UHFFFAOYSA-N -1 0 176.179 0.589 10 0 ACAERM CC[C@@H]1C[C@@H]([C@H](O)C(=O)[O-])CCO1 85446495 573035133 /nfs/dbraw/zinc/03/51/33/573035133.db2.gz XOWYBJAAFXSWDO-RNJXMRFFSA-N -1 0 188.223 0.637 10 0 ACAERM Cc1cnc2c(c1)C(=O)[N-]C2=O 141808757 573035386 /nfs/dbraw/zinc/03/53/86/573035386.db2.gz CRMMTKARDXVWEB-UHFFFAOYSA-N -1 0 162.148 0.274 10 0 ACAERM CC/C=C\[C@H](O)C(=O)CCC(=O)[O-] 308232780 573035524 /nfs/dbraw/zinc/03/55/24/573035524.db2.gz UKWSOJARXAECLP-AVALRIAPSA-N -1 0 186.207 0.747 10 0 ACAERM CCc1cc(=O)[n-]c(C(=O)OC)n1 85446691 573035550 /nfs/dbraw/zinc/03/55/50/573035550.db2.gz OFPIUHDXLHQEJF-UHFFFAOYSA-N -1 0 182.179 0.119 10 0 ACAERM O=C([O-])CN1C(=O)CCN1C1CCC1 257926868 573035748 /nfs/dbraw/zinc/03/57/48/573035748.db2.gz YZMZUDVCDIAZOF-UHFFFAOYSA-N -1 0 198.222 0.073 10 0 ACAERM NOc1ccc(C(=O)[O-])cc1 113830822 573036302 /nfs/dbraw/zinc/03/63/02/573036302.db2.gz MHHOVHBBNIKAJO-UHFFFAOYSA-N -1 0 153.137 0.637 10 0 ACAERM CCC(=O)N(S)CC(=O)[O-] 113876170 573036016 /nfs/dbraw/zinc/03/60/16/573036016.db2.gz AQDVQBUHPFKDLW-UHFFFAOYSA-N -1 0 163.198 0.154 10 0 ACAERM COC(=O)c1nc(C2CC2)cc(=O)[n-]1 85446711 573036026 /nfs/dbraw/zinc/03/60/26/573036026.db2.gz LAXWLBFMZNEELL-UHFFFAOYSA-N -1 0 194.190 0.434 10 0 ACAERM COC(=O)c1nc(C(C)C)cc(=O)[n-]1 85446693 573036062 /nfs/dbraw/zinc/03/60/62/573036062.db2.gz XCHHEDSKZLTDFI-UHFFFAOYSA-N -1 0 196.206 0.680 10 0 ACAERM CCCC[C@H](O)C(=O)CCC(=O)[O-] 308236180 573036149 /nfs/dbraw/zinc/03/61/49/573036149.db2.gz WDCOFYFWBIAKKE-ZETCQYMHSA-N -1 0 188.223 0.971 10 0 ACAERM CC1([C@H](NC=O)C(=O)[O-])CCC1 686130752 573036200 /nfs/dbraw/zinc/03/62/00/573036200.db2.gz IOUFVIXKCJDRPH-ZCFIWIBFSA-N -1 0 171.196 0.376 10 0 ACAERM CC[C@@](C)(Cn1nnnc1C)C(=O)[O-] 128447618 573036641 /nfs/dbraw/zinc/03/66/41/573036641.db2.gz SWLIRTYMTOPHDE-QMMMGPOBSA-N -1 0 198.226 0.482 10 0 ACAERM CC[C@@](C)(Cn1cnnc1)C(=O)[O-] 128446682 573036702 /nfs/dbraw/zinc/03/67/02/573036702.db2.gz CFQQAXPMHUFWGD-QMMMGPOBSA-N -1 0 183.211 0.779 10 0 ACAERM CC[C@](C)(Cn1cnnn1)C(=O)[O-] 128449191 573037003 /nfs/dbraw/zinc/03/70/03/573037003.db2.gz OQWXQQHCLPNMTB-SSDOTTSWSA-N -1 0 184.199 0.174 10 0 ACAERM O=CNCc1ccc(C(=O)[O-])nc1 88012550 573037549 /nfs/dbraw/zinc/03/75/49/573037549.db2.gz OVOXMCHEGOJUNN-UHFFFAOYSA-N -1 0 180.163 0.026 10 0 ACAERM CC[C@](C)(Cn1nnnc1C)C(=O)[O-] 128447854 573037550 /nfs/dbraw/zinc/03/75/50/573037550.db2.gz SWLIRTYMTOPHDE-MRVPVSSYSA-N -1 0 198.226 0.482 10 0 ACAERM CCn1nc(C(=O)[O-])cc1COC 257926008 573037038 /nfs/dbraw/zinc/03/70/38/573037038.db2.gz OJFUBOJRLWXINM-UHFFFAOYSA-N -1 0 184.195 0.748 10 0 ACAERM COC(=O)c1nc2c(c(=O)[n-]1)CCC2 85446701 573037297 /nfs/dbraw/zinc/03/72/97/573037297.db2.gz AIRQTFJHUUVDAG-UHFFFAOYSA-N -1 0 194.190 0.045 10 0 ACAERM CCc1nc(C(=O)OC)[n-]c(=O)c1C 85446713 573037371 /nfs/dbraw/zinc/03/73/71/573037371.db2.gz FHXGYUOZWDBBNN-UHFFFAOYSA-N -1 0 196.206 0.427 10 0 ACAERM CCc1c(C)nc(C(=O)OC)[n-]c1=O 85446699 573037677 /nfs/dbraw/zinc/03/76/77/573037677.db2.gz ZRVLUXQMYBQBHP-UHFFFAOYSA-N -1 0 196.206 0.427 10 0 ACAERM CC[C@@](C)(Cn1cnnn1)C(=O)[O-] 128448984 573037695 /nfs/dbraw/zinc/03/76/95/573037695.db2.gz OQWXQQHCLPNMTB-ZETCQYMHSA-N -1 0 184.199 0.174 10 0 ACAERM Nc1c(CCC(=O)[O-])cnn1C1CC1 257925259 573038001 /nfs/dbraw/zinc/03/80/01/573038001.db2.gz JNGBIKIJIDCKSO-UHFFFAOYSA-N -1 0 195.222 0.817 10 0 ACAERM CCOc1nc(=O)[n-]cc1F 238262509 573038187 /nfs/dbraw/zinc/03/81/87/573038187.db2.gz QZJINDZNXUFFJD-UHFFFAOYSA-N -1 0 158.132 0.308 10 0 ACAERM Cn1c(C(=O)[O-])cc2nnccc21 257925725 573038219 /nfs/dbraw/zinc/03/82/19/573038219.db2.gz SBROKSCDSDSCSD-UHFFFAOYSA-N -1 0 177.163 0.667 10 0 ACAERM CC1([C@@H](NC=O)C(=O)[O-])CCC1 686130751 573038536 /nfs/dbraw/zinc/03/85/36/573038536.db2.gz IOUFVIXKCJDRPH-LURJTMIESA-N -1 0 171.196 0.376 10 0 ACAERM CCN(CC(=O)[O-])c1ncc(F)cn1 128409608 573038663 /nfs/dbraw/zinc/03/86/63/573038663.db2.gz WVVJAPZPGDQFJU-UHFFFAOYSA-N -1 0 199.185 0.527 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CCCOCC1 85446662 573038839 /nfs/dbraw/zinc/03/88/39/573038839.db2.gz ZRJVTHKEANLAFI-RQJHMYQMSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CCCOCC1 85446665 573038898 /nfs/dbraw/zinc/03/88/98/573038898.db2.gz ZRJVTHKEANLAFI-RNFRBKRXSA-N -1 0 174.196 0.249 10 0 ACAERM CC[C@@H]1C[C@H]([C@H](O)C(=O)[O-])CCO1 85446491 573038940 /nfs/dbraw/zinc/03/89/40/573038940.db2.gz XOWYBJAAFXSWDO-PRJMDXOYSA-N -1 0 188.223 0.637 10 0 ACAERM COC(=O)c1nc(C)c(F)c(=O)[n-]1 85446725 573039137 /nfs/dbraw/zinc/03/91/37/573039137.db2.gz HGAZAXIMVUJNAC-UHFFFAOYSA-N -1 0 186.142 0.416 10 0 ACAERM CC[C@](C)(Cn1cnnc1)C(=O)[O-] 128446937 573039414 /nfs/dbraw/zinc/03/94/14/573039414.db2.gz CFQQAXPMHUFWGD-MRVPVSSYSA-N -1 0 183.211 0.779 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CCCOCC1 85446660 573039795 /nfs/dbraw/zinc/03/97/95/573039795.db2.gz ZRJVTHKEANLAFI-BQBZGAKWSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@@H]1CC[C@H]([C@H](O)C(=O)[O-])C1 85446626 573039836 /nfs/dbraw/zinc/03/98/36/573039836.db2.gz HEDNZDPBFCCEFU-VQVTYTSYSA-N -1 0 158.197 0.868 10 0 ACAERM CCN1CC[C@@H](C(=O)[O-])OC1=O 257933713 573039875 /nfs/dbraw/zinc/03/98/75/573039875.db2.gz CAZHINIBEXMVRM-YFKPBYRVSA-N -1 0 173.168 0.302 10 0 ACAERM Cc1nnc2scc(C(=O)[O-])n12 77020007 573040164 /nfs/dbraw/zinc/04/01/64/573040164.db2.gz XVHONCDDFVNLKK-UHFFFAOYSA-N -1 0 183.192 0.797 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CCCOCC1 85446664 573039950 /nfs/dbraw/zinc/03/99/50/573039950.db2.gz ZRJVTHKEANLAFI-NKWVEPMBSA-N -1 0 174.196 0.249 10 0 ACAERM CN1CCCC[C@@H]1c1nc(=O)o[n-]1 257934030 573040011 /nfs/dbraw/zinc/04/00/11/573040011.db2.gz HGPBTQSOHWRMNL-ZCFIWIBFSA-N -1 0 183.211 0.932 10 0 ACAERM CCN1CC[C@H](C(=O)[O-])OC1=O 257933702 573040150 /nfs/dbraw/zinc/04/01/50/573040150.db2.gz CAZHINIBEXMVRM-RXMQYKEDSA-N -1 0 173.168 0.302 10 0 ACAERM O=c1c2c([n-]n1CCCO)COCC2 257928147 573040222 /nfs/dbraw/zinc/04/02/22/573040222.db2.gz ZEHNZXPCVNPOGJ-UHFFFAOYSA-N -1 0 198.222 0.044 10 0 ACAERM CCNC(=O)n1[n-]c(C)cc1=O 238262610 573041398 /nfs/dbraw/zinc/04/13/98/573041398.db2.gz XSHFOVCBKUCKED-UHFFFAOYSA-N -1 0 169.184 0.475 10 0 ACAERM CC[C@@H](CC(=O)[O-])Cn1cnnn1 87982771 573040720 /nfs/dbraw/zinc/04/07/20/573040720.db2.gz MBXUQWCZBPLGCH-LURJTMIESA-N -1 0 184.199 0.174 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)COC2 257928084 573040758 /nfs/dbraw/zinc/04/07/58/573040758.db2.gz SMNGQTIVOKPQKX-UHFFFAOYSA-N -1 0 180.163 0.134 10 0 ACAERM Cc1cnn([C@H](C)CC(=O)[O-])c(=O)c1 235446919 573040884 /nfs/dbraw/zinc/04/08/84/573040884.db2.gz QNRLZWQCLIQKCJ-SSDOTTSWSA-N -1 0 196.206 0.587 10 0 ACAERM NOCC1(C(=O)[O-])CCCC1 257934011 573040977 /nfs/dbraw/zinc/04/09/77/573040977.db2.gz BBUUOADIKSMVHK-UHFFFAOYSA-N -1 0 159.185 0.522 10 0 ACAERM O=C([O-])c1cnc2n1CCC[C@@H]2O 257933455 573040999 /nfs/dbraw/zinc/04/09/99/573040999.db2.gz TZKWNQBGGALUAQ-LURJTMIESA-N -1 0 182.179 0.409 10 0 ACAERM O=C([O-])CCCOC[C@@H]1CCOC1 49688144 573041089 /nfs/dbraw/zinc/04/10/89/573041089.db2.gz AEILWOSWULMQNR-QMMMGPOBSA-N -1 0 188.223 0.904 10 0 ACAERM COC(=O)c1nc(C)c(C)c(=O)[n-]1 85446697 573041090 /nfs/dbraw/zinc/04/10/90/573041090.db2.gz MRGKEARTBOXPII-UHFFFAOYSA-N -1 0 182.179 0.173 10 0 ACAERM Cc1cccc(-c2nc(=O)o[n-]2)n1 82451816 573041133 /nfs/dbraw/zinc/04/11/33/573041133.db2.gz LHCHTMCJHSKCCE-UHFFFAOYSA-N -1 0 177.163 0.733 10 0 ACAERM Cc1onc(N)c1C(=O)[O-] 104587028 573041435 /nfs/dbraw/zinc/04/14/35/573041435.db2.gz PPQXLXMTMKUZKF-UHFFFAOYSA-N -1 0 142.114 0.263 10 0 ACAERM O=C([O-])CCOC[C@@H]1CCOC1 49688104 573041439 /nfs/dbraw/zinc/04/14/39/573041439.db2.gz DCIRBFWOEXQQQB-SSDOTTSWSA-N -1 0 174.196 0.514 10 0 ACAERM CCC[C@]1(O)CCO[C@H](C(=O)[O-])C1 238262400 573041470 /nfs/dbraw/zinc/04/14/70/573041470.db2.gz OBFKHBAKUVARHN-CBAPKCEASA-N -1 0 188.223 0.781 10 0 ACAERM CC[C@@H](OC[C@@H]1CCOC1)C(=O)[O-] 49688183 573041427 /nfs/dbraw/zinc/04/14/27/573041427.db2.gz XUPWWXDELLDTHT-HTQZYQBOSA-N -1 0 188.223 0.903 10 0 ACAERM CCOCc1cnn(C)c1C(=O)[O-] 257927826 573041501 /nfs/dbraw/zinc/04/15/01/573041501.db2.gz OTEIANQPVMMWBU-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM C[N@@H+]1[C@H](CC(=O)[O-])CC[C@@H]1C(=O)[O-] 113978690 573041519 /nfs/dbraw/zinc/04/15/19/573041519.db2.gz POPKJQKVYYWVRF-NTSWFWBYSA-N -1 0 187.195 0.009 10 0 ACAERM CCCS(=O)(=O)[C@@H]1C[C@H]1C(=O)[O-] 259317995 573043665 /nfs/dbraw/zinc/04/36/65/573043665.db2.gz VYSLUMHSLPRVOT-PHDIDXHHSA-N -1 0 192.236 0.284 10 0 ACAERM CC1=C(C(=O)[O-])NC(=O)CS1 257928158 573042432 /nfs/dbraw/zinc/04/24/32/573042432.db2.gz SOJRQDXJOSPIJW-UHFFFAOYSA-N -1 0 173.193 0.166 10 0 ACAERM CCn1[n-]c(C)c(CO)c1=O 257928164 573042510 /nfs/dbraw/zinc/04/25/10/573042510.db2.gz PKKABHGJYUZKSG-UHFFFAOYSA-N -1 0 156.185 0.409 10 0 ACAERM CC[C@H](OC[C@H]1CCOC1)C(=O)[O-] 49688184 573042606 /nfs/dbraw/zinc/04/26/06/573042606.db2.gz XUPWWXDELLDTHT-YUMQZZPRSA-N -1 0 188.223 0.903 10 0 ACAERM O=C([O-])CC[C@@]1(O)CCSC1 85492169 573042756 /nfs/dbraw/zinc/04/27/56/573042756.db2.gz GCLJWUDYNUAKCW-SSDOTTSWSA-N -1 0 176.237 0.719 10 0 ACAERM CN1CCCC[C@H]1c1nc(=O)o[n-]1 257934029 573043032 /nfs/dbraw/zinc/04/30/32/573043032.db2.gz HGPBTQSOHWRMNL-LURJTMIESA-N -1 0 183.211 0.932 10 0 ACAERM COc1ncnc(NCC(=O)[O-])c1C 85484301 573043332 /nfs/dbraw/zinc/04/33/32/573043332.db2.gz MHCBGTIYTSYSMW-UHFFFAOYSA-N -1 0 197.194 0.290 10 0 ACAERM COCCC(=O)CCC(=O)[O-] 85497927 573043338 /nfs/dbraw/zinc/04/33/38/573043338.db2.gz GNGAHSUJHLBFCF-UHFFFAOYSA-N -1 0 160.169 0.457 10 0 ACAERM O=C([O-])CCOC[C@H]1CCOC1 49688105 573043425 /nfs/dbraw/zinc/04/34/25/573043425.db2.gz DCIRBFWOEXQQQB-ZETCQYMHSA-N -1 0 174.196 0.514 10 0 ACAERM CCC/C=C(\NC(C)=O)C(=O)[O-] 224600375 573044708 /nfs/dbraw/zinc/04/47/08/573044708.db2.gz ZDYRKBLXAAAPTE-ALCCZGGFSA-N -1 0 171.196 0.891 10 0 ACAERM Cn1nnc(C2CCC2)c1C(=O)[O-] 257928029 573043521 /nfs/dbraw/zinc/04/35/21/573043521.db2.gz SKJGQNRAVJGHPX-UHFFFAOYSA-N -1 0 181.195 0.781 10 0 ACAERM C[C@@H](O[C@H]1CCOC1)C(=O)[O-] 82452466 573043535 /nfs/dbraw/zinc/04/35/35/573043535.db2.gz VDHNVQTZZQKYKU-RITPCOANSA-N -1 0 160.169 0.265 10 0 ACAERM O=C([O-])CC=S 113965125 573044008 /nfs/dbraw/zinc/04/40/08/573044008.db2.gz LINSLUIHIHAFNA-OWOJBTEDSA-N -1 0 104.130 0.515 10 0 ACAERM CNC(=O)c1cc(C(=O)[O-])ns1 257927655 573044099 /nfs/dbraw/zinc/04/40/99/573044099.db2.gz OPEOAQQTLVETRX-UHFFFAOYSA-N -1 0 186.192 0.201 10 0 ACAERM O=C([O-])C(F)(F)O[C@H]1CCOC1 82452530 573044243 /nfs/dbraw/zinc/04/42/43/573044243.db2.gz GGIMTHMRXJFEPW-BYPYZUCNSA-N -1 0 182.122 0.469 10 0 ACAERM O=C([O-])c1cccc2c(=O)o[nH]c12 257928138 573044259 /nfs/dbraw/zinc/04/42/59/573044259.db2.gz SNXGZOBVHSDENO-UHFFFAOYSA-N -1 0 179.131 0.819 10 0 ACAERM CCOc1ccnc(CC(=O)[O-])n1 128583664 573044285 /nfs/dbraw/zinc/04/42/85/573044285.db2.gz VGCGNNWRZXNPBI-UHFFFAOYSA-N -1 0 182.179 0.502 10 0 ACAERM CCNc1nc(NC)nc(=S)[n-]1 238258909 573044386 /nfs/dbraw/zinc/04/43/86/573044386.db2.gz FDYATCYCMPHEMB-UHFFFAOYSA-N -1 0 185.256 0.634 10 0 ACAERM CCCS(=O)(=O)[C@H]1C[C@H]1C(=O)[O-] 259318000 573044649 /nfs/dbraw/zinc/04/46/49/573044649.db2.gz VYSLUMHSLPRVOT-RITPCOANSA-N -1 0 192.236 0.284 10 0 ACAERM CCNc1nc(N)nc(=S)[n-]1 238258346 573044809 /nfs/dbraw/zinc/04/48/09/573044809.db2.gz YYXVXLFAFFJWDY-UHFFFAOYSA-N -1 0 171.229 0.174 10 0 ACAERM CCCS(=O)(=O)[C@@H]1C[C@@H]1C(=O)[O-] 259317991 573044829 /nfs/dbraw/zinc/04/48/29/573044829.db2.gz VYSLUMHSLPRVOT-NTSWFWBYSA-N -1 0 192.236 0.284 10 0 ACAERM CC/C=C/C(=O)N[C@H](CC)C(=O)[O-] 308248107 573044952 /nfs/dbraw/zinc/04/49/52/573044952.db2.gz YUUABRNLOWLBPP-WEWAHIQMSA-N -1 0 185.223 0.932 10 0 ACAERM CCCS(=O)(=O)[C@H]1C[C@@H]1C(=O)[O-] 259318003 573045006 /nfs/dbraw/zinc/04/50/06/573045006.db2.gz VYSLUMHSLPRVOT-WDSKDSINSA-N -1 0 192.236 0.284 10 0 ACAERM CC/C=C\C(=O)N[C@H](CC)C(=O)[O-] 308248106 573045134 /nfs/dbraw/zinc/04/51/34/573045134.db2.gz YUUABRNLOWLBPP-KXTMECRCSA-N -1 0 185.223 0.932 10 0 ACAERM O=C([O-])CC[C@]1(O)C=CCC1 85492666 573045461 /nfs/dbraw/zinc/04/54/61/573045461.db2.gz PZTADAZJLLNISV-QMMMGPOBSA-N -1 0 156.181 0.932 10 0 ACAERM CC[C@H](OC[C@@H]1CCOC1)C(=O)[O-] 49688182 573045486 /nfs/dbraw/zinc/04/54/86/573045486.db2.gz XUPWWXDELLDTHT-SFYZADRCSA-N -1 0 188.223 0.903 10 0 ACAERM O=C([O-])[C@@H](O)COCc1cccnc1 308486772 573045668 /nfs/dbraw/zinc/04/56/68/573045668.db2.gz NTANDLSLPVXQTC-QMMMGPOBSA-N -1 0 197.190 0.044 10 0 ACAERM COc1cc(NCC(=O)[O-])nc(C)n1 85483640 573045715 /nfs/dbraw/zinc/04/57/15/573045715.db2.gz GCMJEGWXNIPTOP-UHFFFAOYSA-N -1 0 197.194 0.290 10 0 ACAERM C[C@@H](CC(=O)[O-])OC[C@@H]1CCOC1 49688160 573046987 /nfs/dbraw/zinc/04/69/87/573046987.db2.gz ZZBWIDQUSSGGOY-JGVFFNPUSA-N -1 0 188.223 0.903 10 0 ACAERM O=[S@@]([O-])c1ccncc1F 224620331 573045859 /nfs/dbraw/zinc/04/58/59/573045859.db2.gz SWUCIFQTFNFBSO-UHFFFAOYSA-N -1 0 161.157 0.801 10 0 ACAERM O=C([O-])CCN1CC2(CC2)OC1=O 257936018 573045889 /nfs/dbraw/zinc/04/58/89/573045889.db2.gz UHJADYPCLNOLAT-UHFFFAOYSA-N -1 0 185.179 0.446 10 0 ACAERM C[N@@H+]1[C@@H](CC(=O)[O-])CC[C@@H]1C(=O)[O-] 113978688 573045946 /nfs/dbraw/zinc/04/59/46/573045946.db2.gz POPKJQKVYYWVRF-PHDIDXHHSA-N -1 0 187.195 0.009 10 0 ACAERM O=C([O-])C[S@](=O)CCCF 88026537 573046103 /nfs/dbraw/zinc/04/61/03/573046103.db2.gz HBUYUUZAWKNLJL-JTQLQIEISA-N -1 0 168.189 0.179 10 0 ACAERM C=C(C(=O)[O-])c1ccc(N)nc1 113913046 573046116 /nfs/dbraw/zinc/04/61/16/573046116.db2.gz WRHKQSVBPBPAIQ-UHFFFAOYSA-N -1 0 164.164 0.762 10 0 ACAERM O=C([O-])CCC1(O)CCOCC1 85492420 573046174 /nfs/dbraw/zinc/04/61/74/573046174.db2.gz VDWJKBFLFPCRCZ-UHFFFAOYSA-N -1 0 174.196 0.393 10 0 ACAERM CCNc1nc(N)c(C(=O)[O-])s1 238258210 573046231 /nfs/dbraw/zinc/04/62/31/573046231.db2.gz JEGPZKJPNFJVGJ-UHFFFAOYSA-N -1 0 187.224 0.855 10 0 ACAERM O=C([O-])[C@H](O)COCc1cccnc1 308486771 573046247 /nfs/dbraw/zinc/04/62/47/573046247.db2.gz NTANDLSLPVXQTC-MRVPVSSYSA-N -1 0 197.190 0.044 10 0 ACAERM O=C([O-])C[S@@](=O)CCCF 88026538 573046338 /nfs/dbraw/zinc/04/63/38/573046338.db2.gz HBUYUUZAWKNLJL-SNVBAGLBSA-N -1 0 168.189 0.179 10 0 ACAERM Cc1cccc(-c2noc(=NN)[n-]2)n1 82451912 573046425 /nfs/dbraw/zinc/04/64/25/573046425.db2.gz ZSXJYOOQVRESCJ-UHFFFAOYSA-N -1 0 191.194 0.726 10 0 ACAERM Nc1cc(C(=O)[O-])c2cn[nH]c2c1 257935898 573046705 /nfs/dbraw/zinc/04/67/05/573046705.db2.gz UFANIMIWSWHPFW-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C([O-])CC[C@]1(O)CCSC1 85492162 573046506 /nfs/dbraw/zinc/04/65/06/573046506.db2.gz GCLJWUDYNUAKCW-ZETCQYMHSA-N -1 0 176.237 0.719 10 0 ACAERM CC[C@@H](CC1OCCO1)C(=O)[O-] 238259458 573046572 /nfs/dbraw/zinc/04/65/72/573046572.db2.gz RDFQBRXNYYIYEM-LURJTMIESA-N -1 0 174.196 0.860 10 0 ACAERM CN1C(=O)CCC[C@]1(C)C(=O)[O-] 257935975 573046619 /nfs/dbraw/zinc/04/66/19/573046619.db2.gz UGTGJFGIURAFST-MRVPVSSYSA-N -1 0 171.196 0.472 10 0 ACAERM O=C([O-])CC[C@@]1(O)C=CCC1 85492669 573046640 /nfs/dbraw/zinc/04/66/40/573046640.db2.gz PZTADAZJLLNISV-MRVPVSSYSA-N -1 0 156.181 0.932 10 0 ACAERM O=C([O-])CCCOC[C@H]1CCOC1 49688145 573046863 /nfs/dbraw/zinc/04/68/63/573046863.db2.gz AEILWOSWULMQNR-MRVPVSSYSA-N -1 0 188.223 0.904 10 0 ACAERM C[C@@H](O[C@@H]1CCOC1)C(=O)[O-] 82452463 573046913 /nfs/dbraw/zinc/04/69/13/573046913.db2.gz VDHNVQTZZQKYKU-PHDIDXHHSA-N -1 0 160.169 0.265 10 0 ACAERM NC(=O)/C=C/c1cccc(C(=O)[O-])c1 113917847 573047274 /nfs/dbraw/zinc/04/72/74/573047274.db2.gz VBZFPTDVCNQJBD-SNAWJCMRSA-N -1 0 191.186 0.883 10 0 ACAERM O=c1nc(-c2cccc(CO)c2)[n-]o1 113925171 573047307 /nfs/dbraw/zinc/04/73/07/573047307.db2.gz NFUZUWXSKKCBAN-UHFFFAOYSA-N -1 0 192.174 0.522 10 0 ACAERM C=C=C(COCC)C(=O)[O-] 238258451 573047513 /nfs/dbraw/zinc/04/75/13/573047513.db2.gz SUVGXRPULDHNEH-UHFFFAOYSA-N -1 0 142.154 0.819 10 0 ACAERM O=C1NCCN1C1(C(=O)[O-])CCC1 88049092 573047532 /nfs/dbraw/zinc/04/75/32/573047532.db2.gz YUUUILZHUNXDMY-UHFFFAOYSA-N -1 0 184.195 0.019 10 0 ACAERM O=Cc1cccc(-c2nc(=O)o[n-]2)c1 113924372 573047770 /nfs/dbraw/zinc/04/77/70/573047770.db2.gz CBAYJPQKYPVCHJ-UHFFFAOYSA-N -1 0 190.158 0.842 10 0 ACAERM O=C([O-])CNc1ccco1 104589065 573047915 /nfs/dbraw/zinc/04/79/15/573047915.db2.gz DUJAUTCYDLIGAY-UHFFFAOYSA-N -1 0 141.126 0.776 10 0 ACAERM CCOCc1nnsc1C(=O)[O-] 257934556 573047933 /nfs/dbraw/zinc/04/79/33/573047933.db2.gz PRDRSTMJYIGCTN-UHFFFAOYSA-N -1 0 188.208 0.773 10 0 ACAERM C[C@H]1CC(=O)N(CCC(=O)[O-])O1 257934585 573048039 /nfs/dbraw/zinc/04/80/39/573048039.db2.gz UCCYMZIXERMOER-YFKPBYRVSA-N -1 0 173.168 0.014 10 0 ACAERM CC[C@@H](OC[C@H]1CCOC1)C(=O)[O-] 49688185 573048225 /nfs/dbraw/zinc/04/82/25/573048225.db2.gz XUPWWXDELLDTHT-JGVFFNPUSA-N -1 0 188.223 0.903 10 0 ACAERM CC[C@@H](C(=O)[O-])n1nnnc1C 238257940 573048246 /nfs/dbraw/zinc/04/82/46/573048246.db2.gz MOWIDNXCYTTZGH-YFKPBYRVSA-N -1 0 170.172 0.017 10 0 ACAERM Nc1c(C(=O)[O-])ccc2c[nH]nc12 257935974 573048377 /nfs/dbraw/zinc/04/83/77/573048377.db2.gz UGTDXCRZXRWZGU-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C(NC1CC1)NC1(C(=O)[O-])CCC1 88048740 573048658 /nfs/dbraw/zinc/04/86/58/573048658.db2.gz BVSCNCSQJPMUET-UHFFFAOYSA-N -1 0 198.222 0.455 10 0 ACAERM CCNCc1nnsc1C(=O)[O-] 257934564 573048714 /nfs/dbraw/zinc/04/87/14/573048714.db2.gz PRGQUNHOHOJKJO-UHFFFAOYSA-N -1 0 187.224 0.346 10 0 ACAERM C/C=C/C(=O)NC1(C(=O)[O-])CCC1 88048596 573048730 /nfs/dbraw/zinc/04/87/30/573048730.db2.gz XTPFTEGKGMINEU-DUXPYHPUSA-N -1 0 183.207 0.686 10 0 ACAERM Cn1cc[nH+]c1NC1(C(=O)[O-])CCC1 88048857 573049007 /nfs/dbraw/zinc/04/90/07/573049007.db2.gz RQSXUNHXZLVBBA-UHFFFAOYSA-N -1 0 195.222 0.839 10 0 ACAERM CN1C(=O)CCC[C@@]1(C)C(=O)[O-] 257935978 573048776 /nfs/dbraw/zinc/04/87/76/573048776.db2.gz UGTGJFGIURAFST-QMMMGPOBSA-N -1 0 171.196 0.472 10 0 ACAERM C[C@@H]1CC(=O)N(CCC(=O)[O-])O1 257934582 573048814 /nfs/dbraw/zinc/04/88/14/573048814.db2.gz UCCYMZIXERMOER-RXMQYKEDSA-N -1 0 173.168 0.014 10 0 ACAERM COCC(=O)CCC(=O)[O-] 85497932 573048873 /nfs/dbraw/zinc/04/88/73/573048873.db2.gz RMBANKNGTIDOSZ-UHFFFAOYSA-N -1 0 146.142 0.067 10 0 ACAERM CCNc1nc(OC)nc(=NOC)[n-]1 238258717 573048915 /nfs/dbraw/zinc/04/89/15/573048915.db2.gz JCCXMKHMGKEJTJ-UHFFFAOYSA-N -1 0 199.214 0.285 10 0 ACAERM O=C1CCC(=O)N1C1(C(=O)[O-])CCC1 88048805 573049017 /nfs/dbraw/zinc/04/90/17/573049017.db2.gz RUUMHFRWGKCBPP-UHFFFAOYSA-N -1 0 197.190 0.143 10 0 ACAERM O=C([O-])C1(Nc2ccncn2)CCC1 88048840 573049243 /nfs/dbraw/zinc/04/92/43/573049243.db2.gz ILUVYULNXGJMLQ-UHFFFAOYSA-N -1 0 193.206 0.896 10 0 ACAERM O=C([O-])c1cc(Cl)c[n+]([O-])c1 224653016 573049735 /nfs/dbraw/zinc/04/97/35/573049735.db2.gz ATNZVKPTLNMGJD-UHFFFAOYSA-N -1 0 173.555 0.672 10 0 ACAERM O=C([O-])C1(Nc2ncns2)CCC1 88048843 573049380 /nfs/dbraw/zinc/04/93/80/573049380.db2.gz RBNDBMCZQOWYEM-UHFFFAOYSA-N -1 0 199.235 0.957 10 0 ACAERM CC(=O)C(CC(=O)[O-])C(C)=O 114002680 573049426 /nfs/dbraw/zinc/04/94/26/573049426.db2.gz PKHPCIXSNDFKEQ-UHFFFAOYSA-N -1 0 158.153 0.255 10 0 ACAERM O=C1OCCN1C1(C(=O)[O-])CCC1 88049095 573049752 /nfs/dbraw/zinc/04/97/52/573049752.db2.gz UHAKWKUPNOGMAY-UHFFFAOYSA-N -1 0 185.179 0.446 10 0 ACAERM C[C@H]1CO[C@](C)(CC(=O)[O-])O1 114031158 573049578 /nfs/dbraw/zinc/04/95/78/573049578.db2.gz GTRCSUQMNONRNC-FSPLSTOPSA-N -1 0 160.169 0.613 10 0 ACAERM O=C1NCCCN1C1(C(=O)[O-])CCC1 88049093 573049625 /nfs/dbraw/zinc/04/96/25/573049625.db2.gz ONZVQOIIIOSOSN-UHFFFAOYSA-N -1 0 198.222 0.409 10 0 ACAERM O=C([O-])C1(Nc2ncccn2)CCC1 88048853 573049664 /nfs/dbraw/zinc/04/96/64/573049664.db2.gz WYDPRMMBOVUBCM-UHFFFAOYSA-N -1 0 193.206 0.896 10 0 ACAERM O=C([O-])C1(Nc2cnccn2)CCC1 88048864 573050407 /nfs/dbraw/zinc/05/04/07/573050407.db2.gz HUWNGPOPGMCCED-UHFFFAOYSA-N -1 0 193.206 0.896 10 0 ACAERM O=C1OCCCN1C1(C(=O)[O-])CCC1 88049094 573050503 /nfs/dbraw/zinc/05/05/03/573050503.db2.gz YFFRAPUAGRUDRT-UHFFFAOYSA-N -1 0 199.206 0.836 10 0 ACAERM CCn1ccc(C(=O)[O-])c1N 257936290 573050788 /nfs/dbraw/zinc/05/07/88/573050788.db2.gz PVHJBZXXVHBKTD-UHFFFAOYSA-N -1 0 154.169 0.788 10 0 ACAERM COc1cc(N)c(N)c(C(=O)[O-])c1 114047599 573050882 /nfs/dbraw/zinc/05/08/82/573050882.db2.gz CHPLZXCQMWFXLT-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM NNc1ccc(C(=O)[O-])o1 123533233 573051241 /nfs/dbraw/zinc/05/12/41/573051241.db2.gz KYPXUSWRXQTUEG-UHFFFAOYSA-N -1 0 142.114 0.263 10 0 ACAERM O=C([O-])C1(Nc2nncs2)CCC1 88048862 573051217 /nfs/dbraw/zinc/05/12/17/573051217.db2.gz WWCAXSHOMOYIDP-UHFFFAOYSA-N -1 0 199.235 0.957 10 0 ACAERM NO[C@@H](C(=O)[O-])c1cccc(F)c1 257937257 573052236 /nfs/dbraw/zinc/05/22/36/573052236.db2.gz ULQZBHDWMYQPNL-SSDOTTSWSA-N -1 0 185.154 0.842 10 0 ACAERM Cc1cc(=O)n(CSN)[n-]1 238260145 573052449 /nfs/dbraw/zinc/05/24/49/573052449.db2.gz XAQRMYFHIHRUGP-UHFFFAOYSA-N -1 0 159.214 0.159 10 0 ACAERM CCOCc1[n-][nH]c(=O)c1C 238262173 573052470 /nfs/dbraw/zinc/05/24/70/573052470.db2.gz BBEZSSVNRSSDLJ-YFKPBYRVSA-N -1 0 156.185 0.145 10 0 ACAERM CC(C)c1ncc(NN)c(C(=O)[O-])n1 123534415 573052522 /nfs/dbraw/zinc/05/25/22/573052522.db2.gz HDOUESZNZQIJNG-UHFFFAOYSA-N -1 0 196.210 0.584 10 0 ACAERM Cc1cc(NN)c(C(=O)[O-])cn1 123534924 573053070 /nfs/dbraw/zinc/05/30/70/573053070.db2.gz GSZXUMSTSICLIE-UHFFFAOYSA-N -1 0 167.168 0.374 10 0 ACAERM NO[C@H](C(=O)[O-])c1cccc(F)c1 257937259 573053275 /nfs/dbraw/zinc/05/32/75/573053275.db2.gz ULQZBHDWMYQPNL-ZETCQYMHSA-N -1 0 185.154 0.842 10 0 ACAERM CO[C@@H]1C[C@@H](C(=O)[O-])[C@H](OC)O1 143905281 573062926 /nfs/dbraw/zinc/06/29/26/573062926.db2.gz WXPJWEUIUGPEQK-KZLJYQGOSA-N -1 0 176.168 0.053 10 0 ACAERM CCOCc1[n-][nH]c(=O)c1C 238262161 573054167 /nfs/dbraw/zinc/05/41/67/573054167.db2.gz BBEZSSVNRSSDLJ-RXMQYKEDSA-N -1 0 156.185 0.145 10 0 ACAERM O=C([O-])c1cc(NO)ccn1 123535800 573053566 /nfs/dbraw/zinc/05/35/66/573053566.db2.gz VHONCUACXUXGDT-UHFFFAOYSA-N -1 0 154.125 0.581 10 0 ACAERM C/C=C\CN=c1nc[n-]s1 395067910 573054210 /nfs/dbraw/zinc/05/42/10/573054210.db2.gz QOAOLMBRKXXZEH-IHWYPQMZSA-N -1 0 155.226 0.948 10 0 ACAERM CN(C)Cc1ncsc1C(=O)[O-] 257937749 573053783 /nfs/dbraw/zinc/05/37/83/573053783.db2.gz QFTDFDMWWJLVIH-UHFFFAOYSA-N -1 0 186.236 0.903 10 0 ACAERM O=C([N-][C@@H]1CCCOC1)C(F)(F)F 82473555 573053787 /nfs/dbraw/zinc/05/37/87/573053787.db2.gz DAEVIIAGUUIFCT-RXMQYKEDSA-N -1 0 197.156 0.844 10 0 ACAERM CO[N-]C(=O)CSc1cccnn1 308486918 573053975 /nfs/dbraw/zinc/05/39/75/573053975.db2.gz PNHPKHBUSXPDOM-UHFFFAOYSA-N -1 0 199.235 0.246 10 0 ACAERM O=C([O-])c1noc2c1CCCC2=O 114024484 573054405 /nfs/dbraw/zinc/05/44/05/573054405.db2.gz VLZOMNQJDFVMPG-UHFFFAOYSA-N -1 0 181.147 0.892 10 0 ACAERM NNc1nc2ccccn2c1C(=O)[O-] 123531396 573054540 /nfs/dbraw/zinc/05/45/40/573054540.db2.gz UAWCRMMROOXJHK-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM O=C([O-])C1(C(=O)Nc2ncc[nH]2)CC1 82457977 573054842 /nfs/dbraw/zinc/05/48/42/573054842.db2.gz QWHSATYWIIHWBR-UHFFFAOYSA-N -1 0 195.178 0.213 10 0 ACAERM NNc1c(F)cc(C(=O)[O-])cc1F 123532042 573055059 /nfs/dbraw/zinc/05/50/59/573055059.db2.gz GJRTTWNWWLRKFS-UHFFFAOYSA-N -1 0 188.133 0.949 10 0 ACAERM C[C@@H]1CO[C@](C)(CC(=O)[O-])O1 114031155 573055656 /nfs/dbraw/zinc/05/56/56/573055656.db2.gz GTRCSUQMNONRNC-VDTYLAMSSA-N -1 0 160.169 0.613 10 0 ACAERM C[C@H]1CO[C@@](C)(CC(=O)[O-])O1 114031153 573055726 /nfs/dbraw/zinc/05/57/26/573055726.db2.gz GTRCSUQMNONRNC-CAHLUQPWSA-N -1 0 160.169 0.613 10 0 ACAERM O=C([N-][C@H]1CCCOC1)C(F)(F)F 82473554 573055955 /nfs/dbraw/zinc/05/59/55/573055955.db2.gz DAEVIIAGUUIFCT-YFKPBYRVSA-N -1 0 197.156 0.844 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)C(=O)NCCF 308241811 573056469 /nfs/dbraw/zinc/05/64/69/573056469.db2.gz YVXMELVAGRUBRB-YFKPBYRVSA-N -1 0 192.190 0.070 10 0 ACAERM NC(=S)c1ccc(CC(=O)[O-])cc1 82473389 573057394 /nfs/dbraw/zinc/05/73/94/573057394.db2.gz UIHFWVNMOOXQRN-UHFFFAOYSA-N -1 0 195.243 0.948 10 0 ACAERM O=C([O-])C1(n2cnnc2)CCC1 88049554 573057398 /nfs/dbraw/zinc/05/73/98/573057398.db2.gz NAELGYTZTCAWRH-UHFFFAOYSA-N -1 0 167.168 0.242 10 0 ACAERM O=C([O-])c1ccc(NO)o1 123540966 573057405 /nfs/dbraw/zinc/05/74/05/573057405.db2.gz HKZDSNIVYXNYQO-UHFFFAOYSA-N -1 0 143.098 0.779 10 0 ACAERM CCCOC(=O)NC/C=C\C(=O)[O-] 308240950 573057468 /nfs/dbraw/zinc/05/74/68/573057468.db2.gz YJXSUYSQSHGISO-ARJAWSKDSA-N -1 0 187.195 0.763 10 0 ACAERM O=C([O-])C1=C2NOC(=O)C2COC1 257938674 573057546 /nfs/dbraw/zinc/05/75/46/573057546.db2.gz UPZPICVUIVWHFM-GSVOUGTGSA-N -1 0 185.135 0.079 10 0 ACAERM O=C([O-])C1=C2NOC(=O)C2COC1 257938676 573057758 /nfs/dbraw/zinc/05/77/58/573057758.db2.gz UPZPICVUIVWHFM-VKHMYHEASA-N -1 0 185.135 0.079 10 0 ACAERM O=C([O-])c1cnc(NC2CC2)o1 257938364 573058676 /nfs/dbraw/zinc/05/86/76/573058676.db2.gz UWJWKJZVMIFFDH-UHFFFAOYSA-N -1 0 168.152 0.947 10 0 ACAERM CC1(CNC(=O)/C=C\C(=O)[O-])CCC1 308487208 573058775 /nfs/dbraw/zinc/05/87/75/573058775.db2.gz MYEUMVGIRBYMNX-ARJAWSKDSA-N -1 0 197.234 0.934 10 0 ACAERM Cc1nc(NO)ccc1C(=O)[O-] 123544466 573058849 /nfs/dbraw/zinc/05/88/49/573058849.db2.gz MESGCGPLBICOSX-UHFFFAOYSA-N -1 0 168.152 0.889 10 0 ACAERM O=C([O-])c1cccnc1NO 123538311 573059247 /nfs/dbraw/zinc/05/92/47/573059247.db2.gz XHABSKKHZTUFHB-UHFFFAOYSA-N -1 0 154.125 0.581 10 0 ACAERM CCCOC(=O)NC/C=C/C(=O)[O-] 308240955 573059614 /nfs/dbraw/zinc/05/96/14/573059614.db2.gz YJXSUYSQSHGISO-ONEGZZNKSA-N -1 0 187.195 0.763 10 0 ACAERM CC1=NN(CC(=O)[O-])C(=O)C1C 114150190 573059642 /nfs/dbraw/zinc/05/96/42/573059642.db2.gz XAJRNMYCZDENEL-UHFFFAOYSA-N -1 0 170.168 0.290 10 0 ACAERM O=c1[n-][nH]c(=O)c2c(F)ccc(F)c12 114143064 573059813 /nfs/dbraw/zinc/05/98/13/573059813.db2.gz XUIJZCVOIPFESQ-UHFFFAOYSA-N -1 0 198.128 0.495 10 0 ACAERM CO[C@@H]1C[C@H](C(=O)[O-])[C@H](OC)O1 143904850 573060007 /nfs/dbraw/zinc/06/00/07/573060007.db2.gz WXPJWEUIUGPEQK-JCGDXUMPSA-N -1 0 176.168 0.053 10 0 ACAERM CC[C@]1(C)C(=O)O[C@@H]1C(=O)[O-] 238274132 573060351 /nfs/dbraw/zinc/06/03/51/573060351.db2.gz UCNVLKJXVAJANS-FBCQKBJTSA-N -1 0 158.153 0.413 10 0 ACAERM CCn1cc(C(=O)[O-])nc1COC 257938418 573060777 /nfs/dbraw/zinc/06/07/77/573060777.db2.gz UYTQRHOLDITWDR-UHFFFAOYSA-N -1 0 184.195 0.748 10 0 ACAERM C[C@H](NC(=O)CC(=O)[O-])c1ccc[nH]1 308487266 573060957 /nfs/dbraw/zinc/06/09/57/573060957.db2.gz AJCZVKRUVCJIKY-LURJTMIESA-N -1 0 196.206 0.667 10 0 ACAERM Cc1oncc1C(=O)OCCC(=O)[O-] 308487699 573060977 /nfs/dbraw/zinc/06/09/77/573060977.db2.gz ALILSHSCPPBBMS-UHFFFAOYSA-N -1 0 199.162 0.615 10 0 ACAERM CCOCCN/C=C\C(=O)[O-] 224741828 573062273 /nfs/dbraw/zinc/06/22/73/573062273.db2.gz HAXAMQCOCLQWND-ARJAWSKDSA-N -1 0 159.185 0.211 10 0 ACAERM CC[C@@]1(C(=O)[O-])OC(=O)C(C)(C)O1 238265567 573062807 /nfs/dbraw/zinc/06/28/07/573062807.db2.gz PCQOWJSJKCGIQT-MRVPVSSYSA-N -1 0 188.179 0.529 10 0 ACAERM CC[C@]1(C(=O)[O-])C(=O)NC[C@@H]1C(C)C 238265698 573064104 /nfs/dbraw/zinc/06/41/04/573064104.db2.gz WXOVLZBYXYPCER-GMSGAONNSA-N -1 0 199.250 0.869 10 0 ACAERM CCO[C@@H]1CC[C@H](C(=O)[O-])OC1=O 238264551 573064153 /nfs/dbraw/zinc/06/41/53/573064153.db2.gz RQQGYYTYDFEHSD-PHDIDXHHSA-N -1 0 188.179 0.182 10 0 ACAERM CCOc1ncc(CC)c(=O)[n-]1 238264445 573064278 /nfs/dbraw/zinc/06/42/78/573064278.db2.gz PGKIPUYDMKZEKZ-UHFFFAOYSA-N -1 0 168.196 0.731 10 0 ACAERM Cc1ccnn1[C@@H](F)C(=O)[O-] 88127676 573073468 /nfs/dbraw/zinc/07/34/68/573073468.db2.gz TUVZXFLRLXSRKD-RXMQYKEDSA-N -1 0 158.132 0.744 10 0 ACAERM CCOc1nc(N)[n-]c(=O)c1Cl 238263641 573065099 /nfs/dbraw/zinc/06/50/99/573065099.db2.gz HMCNXGIUDVRBDN-UHFFFAOYSA-N -1 0 189.602 0.817 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])C[C@H]2CC[C@@H]1C2 88077423 573065146 /nfs/dbraw/zinc/06/51/46/573065146.db2.gz SMDIXGBIANLKKO-XKSSXDPKSA-N -1 0 197.234 0.766 10 0 ACAERM CCC[C@@H]1CC(=O)O[C@@H]1C(=O)[O-] 238265335 573065206 /nfs/dbraw/zinc/06/52/06/573065206.db2.gz KSRBJFZBWYNWBL-VDTYLAMSSA-N -1 0 172.180 0.803 10 0 ACAERM CC(C)(C)OC1=NO[C@H](C(=O)[O-])C1 257939596 573065731 /nfs/dbraw/zinc/06/57/31/573065731.db2.gz UTAFXXWJDVHFHX-YFKPBYRVSA-N -1 0 187.195 0.989 10 0 ACAERM CC[C@]1(C(=O)[O-])C(=O)NC[C@H]1C(C)C 238265709 573065700 /nfs/dbraw/zinc/06/57/00/573065700.db2.gz WXOVLZBYXYPCER-OIBJUYFYSA-N -1 0 199.250 0.869 10 0 ACAERM O=C1Cc2cc(C(=O)[O-])cc(O)c2N1 257939528 573065881 /nfs/dbraw/zinc/06/58/81/573065881.db2.gz QOGJEDFDBUAZCV-UHFFFAOYSA-N -1 0 193.158 0.585 10 0 ACAERM C/C=C\COCC(=O)[O-] 114252278 573066080 /nfs/dbraw/zinc/06/60/80/573066080.db2.gz FABBPZVQQJIECN-IHWYPQMZSA-N -1 0 130.143 0.664 10 0 ACAERM CCO[C@@H]1CC[C@@H](C(=O)[O-])OC1=O 238264171 573066067 /nfs/dbraw/zinc/06/60/67/573066067.db2.gz RQQGYYTYDFEHSD-NTSWFWBYSA-N -1 0 188.179 0.182 10 0 ACAERM CCOc1nc(NC(C)=O)cc(=O)[n-]1 238263961 573066547 /nfs/dbraw/zinc/06/65/47/573066547.db2.gz JOAUFOHSDBMFAK-UHFFFAOYSA-N -1 0 197.194 0.539 10 0 ACAERM Cc1ocnc1CN[C@H](C)C(=O)[O-] 128552513 573067111 /nfs/dbraw/zinc/06/71/11/573067111.db2.gz GKBDGTFCWFAPJK-RXMQYKEDSA-N -1 0 184.195 0.546 10 0 ACAERM CC[S@](=O)C(F)(F)C(=O)[O-] 88099758 573067038 /nfs/dbraw/zinc/06/70/38/573067038.db2.gz METSTZUPIBOVGQ-SNVBAGLBSA-N -1 0 172.152 0.432 10 0 ACAERM CSC(=O)NCC(=O)[O-] 104607494 573067093 /nfs/dbraw/zinc/06/70/93/573067093.db2.gz IZLCFAPAXMRNPW-UHFFFAOYSA-N -1 0 149.171 0.144 10 0 ACAERM O=C([O-])C(F)(F)SCCO 88099393 573067096 /nfs/dbraw/zinc/06/70/96/573067096.db2.gz BBVWKBZMRPTTNK-UHFFFAOYSA-N -1 0 172.152 0.389 10 0 ACAERM O=C([O-])c1cnccc1OCCCO 88109094 573067206 /nfs/dbraw/zinc/06/72/06/573067206.db2.gz PNTBLUHITRPKOI-UHFFFAOYSA-N -1 0 197.190 0.541 10 0 ACAERM Cc1ocnc1CN(C)[C@@H](C)C(=O)[O-] 128561004 573067337 /nfs/dbraw/zinc/06/73/37/573067337.db2.gz HSOFNKRTVYLJPS-LURJTMIESA-N -1 0 198.222 0.888 10 0 ACAERM CCC[S@@](=O)C(F)(F)C(=O)[O-] 88099763 573067474 /nfs/dbraw/zinc/06/74/74/573067474.db2.gz XKNVFHOXJLCBBM-NSHDSACASA-N -1 0 186.179 0.823 10 0 ACAERM C=COCCC(=O)[O-] 114279538 573067530 /nfs/dbraw/zinc/06/75/30/573067530.db2.gz XUKWFDWKURBTFK-UHFFFAOYSA-N -1 0 116.116 0.621 10 0 ACAERM Cc1ocnc1CN(C)[C@H](C)C(=O)[O-] 128561224 573067680 /nfs/dbraw/zinc/06/76/80/573067680.db2.gz HSOFNKRTVYLJPS-ZCFIWIBFSA-N -1 0 198.222 0.888 10 0 ACAERM CCN(CC(=O)[O-])Cc1ncoc1C 128556663 573067937 /nfs/dbraw/zinc/06/79/37/573067937.db2.gz RQNARNYWWHJXFX-UHFFFAOYSA-N -1 0 198.222 0.890 10 0 ACAERM O=C([O-])C(F)(F)Sc1nc[nH]n1 88099324 573068596 /nfs/dbraw/zinc/06/85/96/573068596.db2.gz JKAWSUCJHSVNLV-UHFFFAOYSA-N -1 0 195.150 0.574 10 0 ACAERM CN/C(C)=C/C(=O)[O-] 104608577 573068764 /nfs/dbraw/zinc/06/87/64/573068764.db2.gz HWMJTSDZYMEXDM-ONEGZZNKSA-N -1 0 115.132 0.194 10 0 ACAERM CCS(=O)(=O)C(F)(F)C(=O)[O-] 88099651 573068912 /nfs/dbraw/zinc/06/89/12/573068912.db2.gz WTCQEOHNMWIJER-UHFFFAOYSA-N -1 0 188.151 0.099 10 0 ACAERM CC[S@@](=O)C(C)(C)C(=O)[O-] 88108910 573069022 /nfs/dbraw/zinc/06/90/22/573069022.db2.gz BVKZNERISOIOOX-JTQLQIEISA-N -1 0 164.226 0.618 10 0 ACAERM CC[N@H+](Cc1n[nH]c(=O)s1)C1CC1 308245872 573069348 /nfs/dbraw/zinc/06/93/48/573069348.db2.gz VPQRWVAHTAUZFP-UHFFFAOYSA-N -1 0 199.279 0.816 10 0 ACAERM C[C@@H](O)CSC(C)(C)C(=O)[O-] 88108374 573069530 /nfs/dbraw/zinc/06/95/30/573069530.db2.gz YFKCOOLLHYGPJW-RXMQYKEDSA-N -1 0 178.253 0.964 10 0 ACAERM Cc1ocnc1CN(C)CCC(=O)[O-] 128556421 573069543 /nfs/dbraw/zinc/06/95/43/573069543.db2.gz RFNQPJVJIRGQCN-UHFFFAOYSA-N -1 0 198.222 0.890 10 0 ACAERM CCOc1cc(N)c(N)c(C(=O)[O-])c1 238268236 573069545 /nfs/dbraw/zinc/06/95/45/573069545.db2.gz ZIVDYPKTJOTJKG-UHFFFAOYSA-N -1 0 196.206 0.948 10 0 ACAERM O=C([O-])C(F)(F)SC1COC1 88099602 573069661 /nfs/dbraw/zinc/06/96/61/573069661.db2.gz KLCCABVWWORWIE-UHFFFAOYSA-N -1 0 184.163 0.796 10 0 ACAERM CCC[S@](=O)C(F)(F)C(=O)[O-] 88099764 573069684 /nfs/dbraw/zinc/06/96/84/573069684.db2.gz XKNVFHOXJLCBBM-LLVKDONJSA-N -1 0 186.179 0.823 10 0 ACAERM O=Cc1c(O)cccc1OCC(=O)[O-] 238616189 573069903 /nfs/dbraw/zinc/06/99/03/573069903.db2.gz CIQXYHGEDKTKMO-UHFFFAOYSA-N -1 0 196.158 0.668 10 0 ACAERM CC(C)(C(=O)[O-])[S@@](=O)CCF 88108954 573070005 /nfs/dbraw/zinc/07/00/05/573070005.db2.gz XVKWXBHGXMFWMX-LLVKDONJSA-N -1 0 182.216 0.568 10 0 ACAERM CC[C@@H](O)C1=C(C)[C@@H]1C(=O)[O-] 238267753 573070449 /nfs/dbraw/zinc/07/04/49/573070449.db2.gz FTMGEBKYQSOXRE-VDTYLAMSSA-N -1 0 156.181 0.788 10 0 ACAERM CC(C)(C(=O)[O-])[S@@](=O)C(F)F 88108834 573070892 /nfs/dbraw/zinc/07/08/92/573070892.db2.gz KIFFQTKDFFGNFH-LLVKDONJSA-N -1 0 186.179 0.821 10 0 ACAERM CN(C)C(=O)c1ncccc1C(=O)[O-] 82485539 573070964 /nfs/dbraw/zinc/07/09/64/573070964.db2.gz DOIFPUFAYVFLNF-UHFFFAOYSA-N -1 0 194.190 0.482 10 0 ACAERM O=C([O-])Cc1c[nH]nc1F 259321927 573071194 /nfs/dbraw/zinc/07/11/94/573071194.db2.gz OGCYFZXYDFHIHE-UHFFFAOYSA-N -1 0 144.105 0.176 10 0 ACAERM CCOC(=O)c1cc[n+]([O-])c([O-])c1 238268861 573071236 /nfs/dbraw/zinc/07/12/36/573071236.db2.gz UCPOOXVTYVXYTM-UHFFFAOYSA-N -1 0 183.163 0.202 10 0 ACAERM CCO[C@@H]1OCCC[C@@H]1C(=O)[O-] 238268018 573071317 /nfs/dbraw/zinc/07/13/17/573071317.db2.gz BUJIWALUXLJFIY-HTRCEHHLSA-N -1 0 174.196 0.860 10 0 ACAERM CCO[C@@H]1OC[C@@H]2[C@@H](C(=O)[O-])C[C@@H]21 238268369 573071374 /nfs/dbraw/zinc/07/13/74/573071374.db2.gz BDIPLYNFNYHDCH-XZMZPDFPSA-N -1 0 186.207 0.716 10 0 ACAERM CCOc1cc(N)cnc1C(=O)[O-] 238268711 573071490 /nfs/dbraw/zinc/07/14/90/573071490.db2.gz QZHDJVVPBWSRPP-UHFFFAOYSA-N -1 0 182.179 0.761 10 0 ACAERM CCCOc1nc(=O)o[n-]1 238268187 573071570 /nfs/dbraw/zinc/07/15/70/573071570.db2.gz BVIUMBPOOXJRRL-UHFFFAOYSA-N -1 0 144.130 0.152 10 0 ACAERM O=C([O-])c1cccc2c(=O)ocnc12 141897229 573071646 /nfs/dbraw/zinc/07/16/46/573071646.db2.gz VTPYXVCOGCIGNF-UHFFFAOYSA-N -1 0 191.142 0.886 10 0 ACAERM C[C@H](NC(=O)/C=C/C1CCC1)C(=O)[O-] 308489116 573071731 /nfs/dbraw/zinc/07/17/31/573071731.db2.gz AZRPPAVDLGFSTP-XPPMVYLVSA-N -1 0 197.234 0.932 10 0 ACAERM CC1=C(CCC(=O)[O-])C(=O)NC1 222733919 573071759 /nfs/dbraw/zinc/07/17/59/573071759.db2.gz MRKCNJKBUZCYFL-UHFFFAOYSA-N -1 0 169.180 0.298 10 0 ACAERM CC[S@](=O)C(C)(C)C(=O)[O-] 88108911 573071825 /nfs/dbraw/zinc/07/18/25/573071825.db2.gz BVKZNERISOIOOX-SNVBAGLBSA-N -1 0 164.226 0.618 10 0 ACAERM CC[C@@H]1CNC(=O)[C@@]1(CC)C(=O)[O-] 238269045 573071884 /nfs/dbraw/zinc/07/18/84/573071884.db2.gz RKKFIXSKBIMLHI-MUWHJKNJSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@H]1NC(=O)C[C@H]1CC(=O)[O-] 238268968 573072478 /nfs/dbraw/zinc/07/24/78/573072478.db2.gz LIFNIMLTZGGEDY-NTSWFWBYSA-N -1 0 171.196 0.376 10 0 ACAERM CCCCc1nnc(N)[n-]c1=O 238268776 573072590 /nfs/dbraw/zinc/07/25/90/573072590.db2.gz GPRJOUWLJJNYHL-UHFFFAOYSA-N -1 0 168.200 0.502 10 0 ACAERM O=C([O-])[C@@H](F)n1ccc(=O)cc1 88127377 573072898 /nfs/dbraw/zinc/07/28/98/573072898.db2.gz WNGYKADWCFLIFQ-LURJTMIESA-N -1 0 171.127 0.401 10 0 ACAERM O=C([O-])[C@@H](O)CCOc1ccccc1 78274242 573072913 /nfs/dbraw/zinc/07/29/13/573072913.db2.gz KDXJOFRZLZEBJY-VIFPVBQESA-N -1 0 196.202 0.901 10 0 ACAERM Cc1ccnn1[C@H](F)C(=O)[O-] 88127674 573072921 /nfs/dbraw/zinc/07/29/21/573072921.db2.gz TUVZXFLRLXSRKD-YFKPBYRVSA-N -1 0 158.132 0.744 10 0 ACAERM Cc1nc(C)n([C@H](F)C(=O)[O-])n1 88127266 573072914 /nfs/dbraw/zinc/07/29/14/573072914.db2.gz RMVMKVWFFCIVNT-YFKPBYRVSA-N -1 0 173.147 0.448 10 0 ACAERM O=C([O-])[C@H](F)N1CCCCCC1=O 88126827 573073023 /nfs/dbraw/zinc/07/30/23/573073023.db2.gz VEPIUEKHYUKIPC-SSDOTTSWSA-N -1 0 189.186 0.769 10 0 ACAERM Cc1csc(=O)n1[C@H](F)C(=O)[O-] 88127068 573073153 /nfs/dbraw/zinc/07/31/53/573073153.db2.gz PFPDUJYUPPFWIO-BYPYZUCNSA-N -1 0 191.183 0.771 10 0 ACAERM Cc1cccc(=O)n1[C@H](F)C(=O)[O-] 88127151 573073263 /nfs/dbraw/zinc/07/32/63/573073263.db2.gz XYDDAFNISOXKFH-ZETCQYMHSA-N -1 0 185.154 0.709 10 0 ACAERM CC[C@@H](O)C1=C(C)[C@H]1C(=O)[O-] 238267783 573073328 /nfs/dbraw/zinc/07/33/28/573073328.db2.gz FTMGEBKYQSOXRE-IYSWYEEDSA-N -1 0 156.181 0.788 10 0 ACAERM Cc1cc(=O)n([C@H](F)C(=O)[O-])cn1 88127220 573073331 /nfs/dbraw/zinc/07/33/31/573073331.db2.gz SQLRHVRWMWNHCQ-LURJTMIESA-N -1 0 186.142 0.104 10 0 ACAERM C[C@H]1CC(=O)N([C@H](F)C(=O)[O-])C1 88127442 573073439 /nfs/dbraw/zinc/07/34/39/573073439.db2.gz UIFUVSSTRRMZNG-NJGYIYPDSA-N -1 0 175.159 0.235 10 0 ACAERM CCn1ccn([C@@H](F)C(=O)[O-])c1=O 88127939 573073452 /nfs/dbraw/zinc/07/34/52/573073452.db2.gz FLXFAYWPVJQSHO-RXMQYKEDSA-N -1 0 188.158 0.222 10 0 ACAERM Cc1ccn([C@@H](F)C(=O)[O-])n1 88127668 573073459 /nfs/dbraw/zinc/07/34/59/573073459.db2.gz VTQDVHSOHMRXCS-RXMQYKEDSA-N -1 0 158.132 0.744 10 0 ACAERM O=C([O-])[C@H](F)n1ccccc1=O 88126719 573073517 /nfs/dbraw/zinc/07/35/17/573073517.db2.gz ZIJMOPDHLPQOOQ-ZCFIWIBFSA-N -1 0 171.127 0.401 10 0 ACAERM O=C([O-])[C@H](F)N1C(=O)CSC1=O 88126783 573073558 /nfs/dbraw/zinc/07/35/58/573073558.db2.gz CGFZWGJUXPPGLO-GSVOUGTGSA-N -1 0 193.155 0.062 10 0 ACAERM O=C([O-])[C@@H](F)N1CCSC1=O 88127128 573073623 /nfs/dbraw/zinc/07/36/23/573073623.db2.gz DNHOFMHJAZPXHT-VKHMYHEASA-N -1 0 179.172 0.535 10 0 ACAERM CC[C@H]1CC(=O)N(CC(=O)[O-])O1 257939673 573073631 /nfs/dbraw/zinc/07/36/31/573073631.db2.gz UVAMREHGDDWUAA-YFKPBYRVSA-N -1 0 173.168 0.014 10 0 ACAERM CC[C@H]1CC(=O)N([C@H](F)C(=O)[O-])C1 88127914 573073672 /nfs/dbraw/zinc/07/36/72/573073672.db2.gz ZBTSWDGIYNAEKR-FSPLSTOPSA-N -1 0 189.186 0.625 10 0 ACAERM CN1C[C@@H](CCC(=O)[O-])COC1=O 259322661 573074032 /nfs/dbraw/zinc/07/40/32/573074032.db2.gz MWLMRWXJVCMHLA-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM C[C@H]1[N-]C(=S)SC1=N 104612282 573074072 /nfs/dbraw/zinc/07/40/72/573074072.db2.gz YZCGFCIQLUHSSQ-UWTATZPHSA-N -1 0 146.240 0.973 10 0 ACAERM Cc1ccn([C@H](F)C(=O)[O-])c(=O)c1 88127428 573074117 /nfs/dbraw/zinc/07/41/17/573074117.db2.gz UWACDRBUEDRZFR-ZETCQYMHSA-N -1 0 185.154 0.709 10 0 ACAERM CC[C@@H]1CC(=O)N([C@H](F)C(=O)[O-])C1 88127912 573074146 /nfs/dbraw/zinc/07/41/46/573074146.db2.gz ZBTSWDGIYNAEKR-VDTYLAMSSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@@H]1SC(=S)[N-][C@@H]1O 104612421 573074175 /nfs/dbraw/zinc/07/41/75/573074175.db2.gz ZPCFWFFDVYONDH-STHAYSLISA-N -1 0 149.240 0.315 10 0 ACAERM C[C@@H]1[N-]C(=S)SC1=N 104612288 573074241 /nfs/dbraw/zinc/07/42/41/573074241.db2.gz YZCGFCIQLUHSSQ-REOHCLBHSA-N -1 0 146.240 0.973 10 0 ACAERM C[C@H]1SC(=S)[N-][C@@H]1O 104612425 573074411 /nfs/dbraw/zinc/07/44/11/573074411.db2.gz ZPCFWFFDVYONDH-PWNYCUMCSA-N -1 0 149.240 0.315 10 0 ACAERM Cc1nccn1[C@@H](F)C(=O)[O-] 88126702 573074446 /nfs/dbraw/zinc/07/44/46/573074446.db2.gz HCOWIFKZFHRTGX-RXMQYKEDSA-N -1 0 158.132 0.744 10 0 ACAERM C[C@H](NC(=O)/C=C\C1CCC1)C(=O)[O-] 308489115 573074537 /nfs/dbraw/zinc/07/45/37/573074537.db2.gz AZRPPAVDLGFSTP-RBSILHGTSA-N -1 0 197.234 0.932 10 0 ACAERM Cc1csc(=O)n1[C@@H](F)C(=O)[O-] 88127070 573074542 /nfs/dbraw/zinc/07/45/42/573074542.db2.gz PFPDUJYUPPFWIO-SCSAIBSYSA-N -1 0 191.183 0.771 10 0 ACAERM CC[C@@H]1CC(=O)N([C@@H](F)C(=O)[O-])C1 88127916 573074808 /nfs/dbraw/zinc/07/48/08/573074808.db2.gz ZBTSWDGIYNAEKR-IYSWYEEDSA-N -1 0 189.186 0.625 10 0 ACAERM CCc1nccn1[C@H](F)C(=O)[O-] 88127273 573074837 /nfs/dbraw/zinc/07/48/37/573074837.db2.gz AEOHXFBRPKZPGN-LURJTMIESA-N -1 0 172.159 0.998 10 0 ACAERM O=C([O-])[C@H](F)n1nnc2ccccc21 88127026 573074867 /nfs/dbraw/zinc/07/48/67/573074867.db2.gz XYJYUCCMRXTRFN-SSDOTTSWSA-N -1 0 195.153 0.984 10 0 ACAERM C[C@H]1CC(=O)N([C@@H](F)C(=O)[O-])C1 88127445 573074935 /nfs/dbraw/zinc/07/49/35/573074935.db2.gz UIFUVSSTRRMZNG-UJURSFKZSA-N -1 0 175.159 0.235 10 0 ACAERM Cc1cnc(=O)n([C@@H](F)C(=O)[O-])c1 88127462 573074980 /nfs/dbraw/zinc/07/49/80/573074980.db2.gz RFIHVCFWEIJEPL-RXMQYKEDSA-N -1 0 186.142 0.104 10 0 ACAERM Cc1ocnc1CNC(C)(C)C(=O)[O-] 128566438 573076146 /nfs/dbraw/zinc/07/61/46/573076146.db2.gz VBEBXUOTGFWLGQ-UHFFFAOYSA-N -1 0 198.222 0.936 10 0 ACAERM Cc1cnn([C@H](F)C(=O)[O-])c1 88127159 573076179 /nfs/dbraw/zinc/07/61/79/573076179.db2.gz AFFUQBMDFUGSHP-YFKPBYRVSA-N -1 0 158.132 0.744 10 0 ACAERM O=C([O-])[C@H](F)n1ccc(=O)cc1 88127378 573075102 /nfs/dbraw/zinc/07/51/02/573075102.db2.gz WNGYKADWCFLIFQ-ZCFIWIBFSA-N -1 0 171.127 0.401 10 0 ACAERM O=C([O-])[C@@H](F)N1CCCCCC1=O 88126824 573075123 /nfs/dbraw/zinc/07/51/23/573075123.db2.gz VEPIUEKHYUKIPC-ZETCQYMHSA-N -1 0 189.186 0.769 10 0 ACAERM Cc1nc(C)n([C@@H](F)C(=O)[O-])n1 88127268 573075167 /nfs/dbraw/zinc/07/51/67/573075167.db2.gz RMVMKVWFFCIVNT-RXMQYKEDSA-N -1 0 173.147 0.448 10 0 ACAERM Cc1ccc(=O)n([C@@H](F)C(=O)[O-])n1 88127406 573075168 /nfs/dbraw/zinc/07/51/68/573075168.db2.gz USOHKPAXHTXLSA-ZCFIWIBFSA-N -1 0 186.142 0.104 10 0 ACAERM Cc1cccn([C@H](F)C(=O)[O-])c1=O 88127455 573075183 /nfs/dbraw/zinc/07/51/83/573075183.db2.gz XSTRGJPNDHMFCR-LURJTMIESA-N -1 0 185.154 0.709 10 0 ACAERM Cc1nccn1[C@H](F)C(=O)[O-] 88126700 573075246 /nfs/dbraw/zinc/07/52/46/573075246.db2.gz HCOWIFKZFHRTGX-YFKPBYRVSA-N -1 0 158.132 0.744 10 0 ACAERM CCCc1nnc[n-]c1=O 104615092 573075255 /nfs/dbraw/zinc/07/52/55/573075255.db2.gz PUHIDQYXMBCGGK-UHFFFAOYSA-N -1 0 139.158 0.117 10 0 ACAERM Cc1cc(=O)n([C@@H](F)C(=O)[O-])cn1 88127222 573075307 /nfs/dbraw/zinc/07/53/07/573075307.db2.gz SQLRHVRWMWNHCQ-ZCFIWIBFSA-N -1 0 186.142 0.104 10 0 ACAERM O=C([O-])[C@H](F)N1CCSC1=O 88127130 573075313 /nfs/dbraw/zinc/07/53/13/573075313.db2.gz DNHOFMHJAZPXHT-GSVOUGTGSA-N -1 0 179.172 0.535 10 0 ACAERM CC(C)c1nc(=O)s[n-]1 114384153 573075315 /nfs/dbraw/zinc/07/53/15/573075315.db2.gz XSKYPPLVDZPYIC-UHFFFAOYSA-N -1 0 144.199 0.955 10 0 ACAERM O=C([O-])[C@@H](F)n1nnc2ccccc21 88127025 573075394 /nfs/dbraw/zinc/07/53/94/573075394.db2.gz XYJYUCCMRXTRFN-ZETCQYMHSA-N -1 0 195.153 0.984 10 0 ACAERM O=C([O-])[C@H](F)n1ccsc1=O 88127482 573075398 /nfs/dbraw/zinc/07/53/98/573075398.db2.gz CHVAQUWIDMFCJC-GSVOUGTGSA-N -1 0 177.156 0.463 10 0 ACAERM Cc1cnn([C@@H](F)C(=O)[O-])c1 88127161 573075406 /nfs/dbraw/zinc/07/54/06/573075406.db2.gz AFFUQBMDFUGSHP-RXMQYKEDSA-N -1 0 158.132 0.744 10 0 ACAERM Cc1ccc(=O)n([C@H](F)C(=O)[O-])n1 88127401 573075461 /nfs/dbraw/zinc/07/54/61/573075461.db2.gz USOHKPAXHTXLSA-LURJTMIESA-N -1 0 186.142 0.104 10 0 ACAERM CCn1ccn([C@H](F)C(=O)[O-])c1=O 88127937 573075481 /nfs/dbraw/zinc/07/54/81/573075481.db2.gz FLXFAYWPVJQSHO-YFKPBYRVSA-N -1 0 188.158 0.222 10 0 ACAERM C[C@@H]1CC(=O)N([C@@H](F)C(=O)[O-])C1 88127444 573075497 /nfs/dbraw/zinc/07/54/97/573075497.db2.gz UIFUVSSTRRMZNG-INEUFUBQSA-N -1 0 175.159 0.235 10 0 ACAERM CCNC(=O)c1ncccc1C(=O)[O-] 82485551 573075511 /nfs/dbraw/zinc/07/55/11/573075511.db2.gz XVMPRWRLEOVZQU-UHFFFAOYSA-N -1 0 194.190 0.530 10 0 ACAERM Cc1ccn([C@@H](F)C(=O)[O-])c(=O)c1 88127430 573075593 /nfs/dbraw/zinc/07/55/93/573075593.db2.gz UWACDRBUEDRZFR-SSDOTTSWSA-N -1 0 185.154 0.709 10 0 ACAERM CCOC([O-])=NC(=O)CF 238270837 573075690 /nfs/dbraw/zinc/07/56/90/573075690.db2.gz DFABXMZGWBWYKK-UHFFFAOYSA-N -1 0 149.121 0.229 10 0 ACAERM O=C([O-])[C@@H](F)N1C(=O)CSC1=O 88126781 573075711 /nfs/dbraw/zinc/07/57/11/573075711.db2.gz CGFZWGJUXPPGLO-VKHMYHEASA-N -1 0 193.155 0.062 10 0 ACAERM O=C([O-])[C@H](O)CCOc1ccccc1 78274243 573075778 /nfs/dbraw/zinc/07/57/78/573075778.db2.gz KDXJOFRZLZEBJY-SECBINFHSA-N -1 0 196.202 0.901 10 0 ACAERM Cc1cccc(=O)n1[C@@H](F)C(=O)[O-] 88127154 573075818 /nfs/dbraw/zinc/07/58/18/573075818.db2.gz XYDDAFNISOXKFH-SSDOTTSWSA-N -1 0 185.154 0.709 10 0 ACAERM Cc1ccn([C@H](F)C(=O)[O-])n1 88127666 573075834 /nfs/dbraw/zinc/07/58/34/573075834.db2.gz VTQDVHSOHMRXCS-YFKPBYRVSA-N -1 0 158.132 0.744 10 0 ACAERM O=C([O-])[C@@H](F)n1ccccc1=O 88126718 573076196 /nfs/dbraw/zinc/07/61/96/573076196.db2.gz ZIJMOPDHLPQOOQ-LURJTMIESA-N -1 0 171.127 0.401 10 0 ACAERM O=C([O-])[C@@H](F)n1ccsc1=O 88127481 573076212 /nfs/dbraw/zinc/07/62/12/573076212.db2.gz CHVAQUWIDMFCJC-VKHMYHEASA-N -1 0 177.156 0.463 10 0 ACAERM CCc1nccn1[C@@H](F)C(=O)[O-] 88127276 573076225 /nfs/dbraw/zinc/07/62/25/573076225.db2.gz AEOHXFBRPKZPGN-ZCFIWIBFSA-N -1 0 172.159 0.998 10 0 ACAERM Cc1cccn([C@@H](F)C(=O)[O-])c1=O 88127457 573076592 /nfs/dbraw/zinc/07/65/92/573076592.db2.gz XSTRGJPNDHMFCR-ZCFIWIBFSA-N -1 0 185.154 0.709 10 0 ACAERM CCO[C@@H]1[C@@H](C(=O)[O-])C2CC[NH+]1CC2 238269418 573076616 /nfs/dbraw/zinc/07/66/16/573076616.db2.gz IWXDVAVOKQLYLZ-DTWKUNHWSA-N -1 0 199.250 0.775 10 0 ACAERM Cc1ocnc1CNC1(C(=O)[O-])CC1 128566673 573076989 /nfs/dbraw/zinc/07/69/89/573076989.db2.gz VBTYWFXCSPCMPL-UHFFFAOYSA-N -1 0 196.206 0.690 10 0 ACAERM O=C([O-])CCC(=O)OCc1c[nH]cn1 238616714 573076986 /nfs/dbraw/zinc/07/69/86/573076986.db2.gz RLQUHQGLUCPCGT-UHFFFAOYSA-N -1 0 198.178 0.318 10 0 ACAERM CCCCCc1n[nH]c(=O)[n-]1 114458964 573084995 /nfs/dbraw/zinc/08/49/95/573084995.db2.gz JJUVRPUQWCSJFR-UHFFFAOYSA-N -1 0 155.201 0.831 10 0 ACAERM O=c1c2ccccc2nc(CO)n1[O-] 143927954 573077084 /nfs/dbraw/zinc/07/70/84/573077084.db2.gz YLYRZCGTDIALKB-UHFFFAOYSA-N -1 0 192.174 0.126 10 0 ACAERM CN1C[C@H](CCC(=O)[O-])COC1=O 259322657 573077148 /nfs/dbraw/zinc/07/71/48/573077148.db2.gz MWLMRWXJVCMHLA-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM O=C1CCC(C(=O)C(=O)[O-])CC1 114350120 573077426 /nfs/dbraw/zinc/07/74/26/573077426.db2.gz SKFXRJPIJVIFQO-UHFFFAOYSA-N -1 0 170.164 0.399 10 0 ACAERM CC(C)(C)[C@@H](C(=O)[O-])n1cnnc1 82503243 573077681 /nfs/dbraw/zinc/07/76/81/573077681.db2.gz DQWLKPVXAZXHHL-ZCFIWIBFSA-N -1 0 183.211 0.950 10 0 ACAERM O=C([O-])C(=O)OC1CCCCC1 114353819 573077747 /nfs/dbraw/zinc/07/77/47/573077747.db2.gz GZZFNODIHHOLBL-UHFFFAOYSA-N -1 0 172.180 0.947 10 0 ACAERM O=CNc1ccnc(C(=O)[O-])c1 82502562 573077818 /nfs/dbraw/zinc/07/78/18/573077818.db2.gz YCYXANGGNPYFJG-UHFFFAOYSA-N -1 0 166.136 0.348 10 0 ACAERM CC[C@H]1[N-]C(=S)SC1=O 238269984 573078268 /nfs/dbraw/zinc/07/82/68/573078268.db2.gz OCKXXSULSCZZBF-GSVOUGTGSA-N -1 0 161.251 0.913 10 0 ACAERM COC(=O)Nc1ccnc(C(=O)[O-])c1 82502604 573078397 /nfs/dbraw/zinc/07/83/97/573078397.db2.gz HODHKFMLHCHPTN-UHFFFAOYSA-N -1 0 196.162 0.958 10 0 ACAERM C[C@H](CC(=O)[O-])c1c[nH]cn1 78284510 573078467 /nfs/dbraw/zinc/07/84/67/573078467.db2.gz FWFWXPUWODJEGT-RXMQYKEDSA-N -1 0 154.169 0.988 10 0 ACAERM NC(=O)Nc1ncccc1C(=O)[O-] 82505489 573078629 /nfs/dbraw/zinc/07/86/29/573078629.db2.gz OMGALDLDCNMCER-UHFFFAOYSA-N -1 0 181.151 0.270 10 0 ACAERM C=CC(=O)Nc1ncccc1C(=O)[O-] 82505483 573079145 /nfs/dbraw/zinc/07/91/45/573079145.db2.gz BAAOBOAIWBESOJ-UHFFFAOYSA-N -1 0 192.174 0.904 10 0 ACAERM O=CNc1cccc(C(=O)[O-])n1 82500177 573079311 /nfs/dbraw/zinc/07/93/11/573079311.db2.gz WPQDBPDWKQCNMI-UHFFFAOYSA-N -1 0 166.136 0.348 10 0 ACAERM Cc1ccc(CC(=O)C(=O)[O-])nc1 88134853 573079556 /nfs/dbraw/zinc/07/95/56/573079556.db2.gz QXEWDKODJAFILF-UHFFFAOYSA-N -1 0 179.175 0.586 10 0 ACAERM CCOc1cc(=O)c(N)n[n-]1 238270329 573079511 /nfs/dbraw/zinc/07/95/11/573079511.db2.gz ZLYHVYNIVFWDPE-UHFFFAOYSA-N -1 0 155.157 0.163 10 0 ACAERM CO[N-]C(=O)COC(=O)C1CCC1 308491424 573079617 /nfs/dbraw/zinc/07/96/17/573079617.db2.gz RIBZWIYGDPCETH-UHFFFAOYSA-N -1 0 187.195 0.007 10 0 ACAERM CCOc1cc(O)c([O-])c(=O)[nH]1 238270373 573081082 /nfs/dbraw/zinc/08/10/82/573081082.db2.gz MRGJSKVDEDSIMP-UHFFFAOYSA-N -1 0 171.152 0.185 10 0 ACAERM CCN1C/C(=C\C(=O)[O-])CCC1=O 238269742 573080577 /nfs/dbraw/zinc/08/05/77/573080577.db2.gz VNWAPAJTMWYAMF-ALCCZGGFSA-N -1 0 183.207 0.640 10 0 ACAERM CC(C)(C)[C@H](C(=O)[O-])n1cnnc1 82503245 573080977 /nfs/dbraw/zinc/08/09/77/573080977.db2.gz DQWLKPVXAZXHHL-LURJTMIESA-N -1 0 183.211 0.950 10 0 ACAERM O=C([O-])c1cc(-n2cnnc2)ccn1 82502563 573081453 /nfs/dbraw/zinc/08/14/53/573081453.db2.gz MCBVQODEPNQFKS-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM COCCc1nc(CCC(=O)[O-])co1 257940177 573081614 /nfs/dbraw/zinc/08/16/14/573081614.db2.gz FGMDBCFHOPHIDR-UHFFFAOYSA-N -1 0 199.206 0.881 10 0 ACAERM CCCc1c(C(=O)[O-])nc(N)[nH]c1=O 238272198 573081761 /nfs/dbraw/zinc/08/17/61/573081761.db2.gz KOMLLOGIKHEBKQ-UHFFFAOYSA-N -1 0 197.194 0.415 10 0 ACAERM C=CC(=O)Nc1ccnc(C(=O)[O-])c1 82502601 573081848 /nfs/dbraw/zinc/08/18/48/573081848.db2.gz RWIZYRGTZZNBQN-UHFFFAOYSA-N -1 0 192.174 0.904 10 0 ACAERM CC[C@@]1(C)NC(=S)N[C@@H]1C(=O)[O-] 238271555 573081940 /nfs/dbraw/zinc/08/19/40/573081940.db2.gz BXHFNONPJFIOEL-CLZZGJSISA-N -1 0 188.252 0.086 10 0 ACAERM O=C([O-])/C=C/CNC(=O)NC1CCC1 308497402 573083665 /nfs/dbraw/zinc/08/36/65/573083665.db2.gz XEQYYNOILJAOSX-GORDUTHDSA-N -1 0 198.222 0.479 10 0 ACAERM Cc1ccc(N)cc1-c1n[nH]c(=O)[n-]1 82505015 573082339 /nfs/dbraw/zinc/08/23/39/573082339.db2.gz ZVAFXFYCTKSLKZ-UHFFFAOYSA-N -1 0 190.206 0.656 10 0 ACAERM O=C1[N-]OC[C@@H]1c1ccccc1 212018487 573082641 /nfs/dbraw/zinc/08/26/41/573082641.db2.gz KBPRORNQMWJRKO-MRVPVSSYSA-N -1 0 163.176 0.832 10 0 ACAERM CCSCC[C@H](O)C(=O)[O-] 114454731 573082722 /nfs/dbraw/zinc/08/27/22/573082722.db2.gz KWHKTEGEMCKATC-YFKPBYRVSA-N -1 0 164.226 0.575 10 0 ACAERM CCOC([O-])=NC(=O)NCl 238271359 573082744 /nfs/dbraw/zinc/08/27/44/573082744.db2.gz OLHRAJKDVZIJSK-UHFFFAOYSA-N -1 0 166.564 0.596 10 0 ACAERM O=C([O-])[C@@H](CC1CC1)N1CCCC1=O 308498430 573083113 /nfs/dbraw/zinc/08/31/13/573083113.db2.gz UUOVCCNLOMGIEW-MRVPVSSYSA-N -1 0 197.234 0.862 10 0 ACAERM CC[C@@]1(C)OC(=N)C=C1NCC(=O)[O-] 238272200 573084577 /nfs/dbraw/zinc/08/45/77/573084577.db2.gz RBLQGNMTPNFUFV-SECBINFHSA-N -1 0 198.222 0.721 10 0 ACAERM Cc1[nH]c([C@H](N)C(=O)[O-])nc1C(C)C 258477680 573084583 /nfs/dbraw/zinc/08/45/83/573084583.db2.gz BDXHCQRBLVYOSP-LURJTMIESA-N -1 0 197.238 0.926 10 0 ACAERM CC[C@@]1(C)OC(=O)C=C1C(=O)[O-] 238272312 573084596 /nfs/dbraw/zinc/08/45/96/573084596.db2.gz NVSIVBWRNMCHBI-MRVPVSSYSA-N -1 0 170.164 0.723 10 0 ACAERM CCC[C@H]1CC(=O)O[C@H]1C(=O)[O-] 238271554 573084842 /nfs/dbraw/zinc/08/48/42/573084842.db2.gz KSRBJFZBWYNWBL-CAHLUQPWSA-N -1 0 172.180 0.803 10 0 ACAERM CC(C)ON[C@@H](C)C(=O)[O-] 114456885 573084964 /nfs/dbraw/zinc/08/49/64/573084964.db2.gz REHCRDJXSOSUEX-YFKPBYRVSA-N -1 0 147.174 0.389 10 0 ACAERM CCCc1c(N)nc(=O)[nH]c1C(=O)[O-] 238271298 573085739 /nfs/dbraw/zinc/08/57/39/573085739.db2.gz BRZYBOZKVTXGNV-UHFFFAOYSA-N -1 0 197.194 0.415 10 0 ACAERM CNc1n[n-]c(C)cc1=O 104622172 573085841 /nfs/dbraw/zinc/08/58/41/573085841.db2.gz MQNHVWHQSLTEBV-UHFFFAOYSA-N -1 0 139.158 0.532 10 0 ACAERM CC[C@@H](CC(N)=O)CC(=O)[O-] 3201382 573086041 /nfs/dbraw/zinc/08/60/41/573086041.db2.gz MPPCNCPSIZPCLI-YFKPBYRVSA-N -1 0 159.185 0.363 10 0 ACAERM O=C([O-])c1cc(F)ccc1NCCO 82516636 573086135 /nfs/dbraw/zinc/08/61/35/573086135.db2.gz SVJPYVJNNXDHHS-UHFFFAOYSA-N -1 0 199.181 0.928 10 0 ACAERM CCOC([O-])=NC(=O)c1ccncc1 238271837 573086432 /nfs/dbraw/zinc/08/64/32/573086432.db2.gz IOYIUBWPWJMJRQ-UHFFFAOYSA-N -1 0 194.190 0.968 10 0 ACAERM CC[C@@]1(C)OC(=O)N[C@]1(C)C(=O)[O-] 238272475 573086551 /nfs/dbraw/zinc/08/65/51/573086551.db2.gz CIAWMRYMFISBSX-HTQZYQBOSA-N -1 0 187.195 0.738 10 0 ACAERM COc1cc(NCC(=O)[O-])ccc1N 82523666 573086558 /nfs/dbraw/zinc/08/65/58/573086558.db2.gz ZYLHDUXHJQXFLB-UHFFFAOYSA-N -1 0 196.206 0.774 10 0 ACAERM CCC[C@H]1CC(=O)O[C@@H]1C(=O)[O-] 238271525 573086756 /nfs/dbraw/zinc/08/67/56/573086756.db2.gz KSRBJFZBWYNWBL-FSPLSTOPSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1N1CCCC1=O 259324387 573086811 /nfs/dbraw/zinc/08/68/11/573086811.db2.gz RCZXKDVXEFPQPX-RITPCOANSA-N -1 0 169.180 0.082 10 0 ACAERM O=C([O-])/C=C\CNC(=O)NC1CCC1 308497401 573086825 /nfs/dbraw/zinc/08/68/25/573086825.db2.gz XEQYYNOILJAOSX-DJWKRKHSSA-N -1 0 198.222 0.479 10 0 ACAERM CCCc1c[nH]c(=O)c2[n-]c(=O)oc12 238272406 573087299 /nfs/dbraw/zinc/08/72/99/573087299.db2.gz LLPBYITUGSJZRF-UHFFFAOYSA-N -1 0 194.190 0.762 10 0 ACAERM O=CN1CCSC[C@H]1CC(=O)[O-] 85610170 573087343 /nfs/dbraw/zinc/08/73/43/573087343.db2.gz KWSFSWRAXPWQQX-ZCFIWIBFSA-N -1 0 189.236 0.035 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1N1CCCC1=O 259324381 573087580 /nfs/dbraw/zinc/08/75/80/573087580.db2.gz RCZXKDVXEFPQPX-NTSWFWBYSA-N -1 0 169.180 0.082 10 0 ACAERM O=CN1CCSC[C@@H]1CC(=O)[O-] 85610166 573088566 /nfs/dbraw/zinc/08/85/66/573088566.db2.gz KWSFSWRAXPWQQX-LURJTMIESA-N -1 0 189.236 0.035 10 0 ACAERM COC[C@@H](C)[C@@H](F)C(=O)[O-] 88157877 573088754 /nfs/dbraw/zinc/08/87/54/573088754.db2.gz CZKLDFMKCHQADH-RFZPGFLSSA-N -1 0 150.149 0.692 10 0 ACAERM CC[C@H](C)c1cc(C(=O)[O-])[nH]c(=O)n1 88157137 573088794 /nfs/dbraw/zinc/08/87/94/573088794.db2.gz FCMZHSCMKYEBJF-YFKPBYRVSA-N -1 0 196.206 0.982 10 0 ACAERM CC[C@H](C)c1c([O-])n(C)c(=O)[nH]c1=O 238273282 573088827 /nfs/dbraw/zinc/08/88/27/573088827.db2.gz BYDHBULCHWQWPU-WDSKDSINSA-N -1 0 198.222 0.357 10 0 ACAERM Cc1cn(C)c(SCC(=O)[O-])n1 88155488 573089188 /nfs/dbraw/zinc/08/91/88/573089188.db2.gz NOYMFJSOWJMGGW-UHFFFAOYSA-N -1 0 186.236 0.905 10 0 ACAERM O=C([O-])[C@@H](F)[C@@H]1CCCOC1 88157703 573089221 /nfs/dbraw/zinc/08/92/21/573089221.db2.gz NPYYSDQMPJXBCR-RITPCOANSA-N -1 0 162.160 0.836 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@@H]1CC=CCC1 82525607 573089715 /nfs/dbraw/zinc/08/97/15/573089715.db2.gz OZFRSSHNRIPOOC-RKDXNWHRSA-N -1 0 197.234 0.932 10 0 ACAERM Cc1cccc([C@@H](NC=O)C(=O)[O-])c1 82527102 573089320 /nfs/dbraw/zinc/08/93/20/573089320.db2.gz SMRILWMIFWBKDT-SECBINFHSA-N -1 0 193.202 0.867 10 0 ACAERM CCC(CC)(NC=O)C(=O)[O-] 82526832 573089338 /nfs/dbraw/zinc/08/93/38/573089338.db2.gz QVHJIAPUHHMYNQ-UHFFFAOYSA-N -1 0 159.185 0.376 10 0 ACAERM Cc1ccc([C@@H](NC=O)C(=O)[O-])cc1 82526991 573089348 /nfs/dbraw/zinc/08/93/48/573089348.db2.gz HIXXODVIXIUELL-SECBINFHSA-N -1 0 193.202 0.867 10 0 ACAERM C[N-]C(=S)SC(C)=O 104627365 573089364 /nfs/dbraw/zinc/08/93/64/573089364.db2.gz VPIZWAXPXHJPDB-UHFFFAOYSA-N -1 0 149.240 0.770 10 0 ACAERM COC[C@H](C)[C@@H](F)C(=O)[O-] 88157876 573089575 /nfs/dbraw/zinc/08/95/75/573089575.db2.gz CZKLDFMKCHQADH-CRCLSJGQSA-N -1 0 150.149 0.692 10 0 ACAERM CC(C)[C@@](C)(NC=O)C(=O)[O-] 82526882 573089589 /nfs/dbraw/zinc/08/95/89/573089589.db2.gz CARGLITWIZVKLG-SSDOTTSWSA-N -1 0 159.185 0.232 10 0 ACAERM CC[C@](C)(C(=O)[O-])N(C)C=O 82526436 573089600 /nfs/dbraw/zinc/08/96/00/573089600.db2.gz LMKQHGLGWHKIBG-SSDOTTSWSA-N -1 0 159.185 0.328 10 0 ACAERM O=CN[C@@H](C(=O)[O-])[C@@H]1CC=CCC1 82527073 573089636 /nfs/dbraw/zinc/08/96/36/573089636.db2.gz ZFDYCHFUZKOHLN-HTQZYQBOSA-N -1 0 183.207 0.542 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1N1CCCC1=O 259324389 573089829 /nfs/dbraw/zinc/08/98/29/573089829.db2.gz RCZXKDVXEFPQPX-WDSKDSINSA-N -1 0 169.180 0.082 10 0 ACAERM O=C([O-])[C@@H](F)Cc1ccncn1 88157990 573089907 /nfs/dbraw/zinc/08/99/07/573089907.db2.gz JEPMRVZAAKJYIO-LURJTMIESA-N -1 0 170.143 0.442 10 0 ACAERM O=C([O-])[C@H](F)[C@H]1CCCOC1 88157704 573090124 /nfs/dbraw/zinc/09/01/24/573090124.db2.gz NPYYSDQMPJXBCR-NTSWFWBYSA-N -1 0 162.160 0.836 10 0 ACAERM Cc1ccc([C@@H](NC=O)C(=O)[O-])s1 82526928 573090019 /nfs/dbraw/zinc/09/00/19/573090019.db2.gz UHINCJNXTIKDOX-SSDOTTSWSA-N -1 0 199.231 0.928 10 0 ACAERM O=CN[C@H](C(=O)[O-])[C@H]1CC=CCC1 82527072 573090153 /nfs/dbraw/zinc/09/01/53/573090153.db2.gz ZFDYCHFUZKOHLN-YUMQZZPRSA-N -1 0 183.207 0.542 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@H]1CC=CCC1 82525604 573090318 /nfs/dbraw/zinc/09/03/18/573090318.db2.gz OZFRSSHNRIPOOC-IUCAKERBSA-N -1 0 197.234 0.932 10 0 ACAERM CCC[C@@H]1COC(=O)[C@@H]1C(=O)[O-] 238273506 573090323 /nfs/dbraw/zinc/09/03/23/573090323.db2.gz VOMAAWRLZIQVIT-RITPCOANSA-N -1 0 172.180 0.660 10 0 ACAERM CC[C@H]1OC(=O)C(NC(C)=O)=C1[O-] 238273521 573090333 /nfs/dbraw/zinc/09/03/33/573090333.db2.gz PWYHYYCGYXYEBC-RXMQYKEDSA-N -1 0 185.179 0.228 10 0 ACAERM C[C@H](CCC(=O)[O-])n1cc(N)cn1 238410793 573090495 /nfs/dbraw/zinc/09/04/95/573090495.db2.gz OCEMDXUAFUWLEY-ZCFIWIBFSA-N -1 0 183.211 0.891 10 0 ACAERM CC[C@@H](C(=O)[O-])N1COCSC1 238273414 573090497 /nfs/dbraw/zinc/09/04/97/573090497.db2.gz LQYHHLITPUIJNO-LURJTMIESA-N -1 0 191.252 0.788 10 0 ACAERM COC[C@@H](C)[C@H](F)C(=O)[O-] 88157875 573090507 /nfs/dbraw/zinc/09/05/07/573090507.db2.gz CZKLDFMKCHQADH-UHNVWZDZSA-N -1 0 150.149 0.692 10 0 ACAERM C[C@@H]1CCC(=O)N1CC(=O)[O-] 114583307 573090561 /nfs/dbraw/zinc/09/05/61/573090561.db2.gz RFMDTFSTIGPYJH-RXMQYKEDSA-N -1 0 157.169 0.082 10 0 ACAERM O=C([O-])[C@H](F)[C@@H]1CCCOC1 88157705 573090923 /nfs/dbraw/zinc/09/09/23/573090923.db2.gz NPYYSDQMPJXBCR-PHDIDXHHSA-N -1 0 162.160 0.836 10 0 ACAERM Cn1cncc1C[C@H](F)C(=O)[O-] 88157694 573090634 /nfs/dbraw/zinc/09/06/34/573090634.db2.gz JEGKIPVQTFSBQW-LURJTMIESA-N -1 0 172.159 0.385 10 0 ACAERM CN(C=O)C1(C(=O)[O-])CCCC1 82526526 573090658 /nfs/dbraw/zinc/09/06/58/573090658.db2.gz DBYHHKNNLIXZCJ-UHFFFAOYSA-N -1 0 171.196 0.472 10 0 ACAERM C[C@](NC=O)(C(=O)[O-])c1cccnc1 82526969 573090751 /nfs/dbraw/zinc/09/07/51/573090751.db2.gz ILXGDMBXIZXNNG-SECBINFHSA-N -1 0 194.190 0.127 10 0 ACAERM COC[C@H](C)[C@H](F)C(=O)[O-] 88157874 573090936 /nfs/dbraw/zinc/09/09/36/573090936.db2.gz CZKLDFMKCHQADH-WHFBIAKZSA-N -1 0 150.149 0.692 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1cccs1 82526885 573091461 /nfs/dbraw/zinc/09/14/61/573091461.db2.gz JWNVPCUGHDNHQI-LURJTMIESA-N -1 0 185.204 0.620 10 0 ACAERM CC[C@H]1OC(=O)C[C@@H]1CC(=O)[O-] 238273641 573091441 /nfs/dbraw/zinc/09/14/41/573091441.db2.gz FKICDULQKXOIEY-NTSWFWBYSA-N -1 0 172.180 0.803 10 0 ACAERM CN(C=O)C1(C(=O)[O-])CCC1 82526598 573091654 /nfs/dbraw/zinc/09/16/54/573091654.db2.gz SHHAKKIWRGPLKX-UHFFFAOYSA-N -1 0 157.169 0.082 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1ccccc1F 82526993 573091681 /nfs/dbraw/zinc/09/16/81/573091681.db2.gz ROYKHVHXMXDTGH-MRVPVSSYSA-N -1 0 197.165 0.697 10 0 ACAERM O=CN[C@H](C(=O)[O-])[C@@H]1CC=CCC1 82527071 573091815 /nfs/dbraw/zinc/09/18/15/573091815.db2.gz ZFDYCHFUZKOHLN-SFYZADRCSA-N -1 0 183.207 0.542 10 0 ACAERM Cc1c(C[C@@H](F)C(=O)[O-])cnn1C 88157915 573091964 /nfs/dbraw/zinc/09/19/64/573091964.db2.gz RHRWEJIIDINNOP-SSDOTTSWSA-N -1 0 186.186 0.694 10 0 ACAERM CC(=O)N(C)C1(C(=O)[O-])CCC1 82525881 573091988 /nfs/dbraw/zinc/09/19/88/573091988.db2.gz ZGQXBAGXOWLHFE-UHFFFAOYSA-N -1 0 171.196 0.472 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1N1CCCC1=O 259324384 573092037 /nfs/dbraw/zinc/09/20/37/573092037.db2.gz RCZXKDVXEFPQPX-PHDIDXHHSA-N -1 0 169.180 0.082 10 0 ACAERM Cc1cnc(SCC(=O)[O-])n1C 88155490 573092039 /nfs/dbraw/zinc/09/20/39/573092039.db2.gz FYJPIJIEVTWOOQ-UHFFFAOYSA-N -1 0 186.236 0.905 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@H]1CC=CCC1 82525605 573092060 /nfs/dbraw/zinc/09/20/60/573092060.db2.gz OZFRSSHNRIPOOC-DTWKUNHWSA-N -1 0 197.234 0.932 10 0 ACAERM CCc1nc(=O)[nH]c(C(=O)[O-])c1C 88157141 573092071 /nfs/dbraw/zinc/09/20/71/573092071.db2.gz CLRUBHJVSSLKPD-UHFFFAOYSA-N -1 0 182.179 0.339 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1ccc(F)cc1 82527056 573092085 /nfs/dbraw/zinc/09/20/85/573092085.db2.gz ANVSJZZANHENEI-MRVPVSSYSA-N -1 0 197.165 0.697 10 0 ACAERM C[C@H](C(=O)[O-])N(C=O)C1CC1 82526789 573092498 /nfs/dbraw/zinc/09/24/98/573092498.db2.gz WNIZVHBOOWKRFV-RXMQYKEDSA-N -1 0 157.169 0.080 10 0 ACAERM CC[C@@H](C)c1cc(C(=O)[O-])[nH]c(=O)n1 88157136 573092500 /nfs/dbraw/zinc/09/25/00/573092500.db2.gz FCMZHSCMKYEBJF-RXMQYKEDSA-N -1 0 196.206 0.982 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1cccc(F)c1 82526909 573092127 /nfs/dbraw/zinc/09/21/27/573092127.db2.gz NDTVRZHUANGNJX-MRVPVSSYSA-N -1 0 197.165 0.697 10 0 ACAERM O=CN[C@@]1(C(=O)[O-])CCCSC1 82526921 573092135 /nfs/dbraw/zinc/09/21/35/573092135.db2.gz IFRSBKTUWCZMDD-ZETCQYMHSA-N -1 0 189.236 0.083 10 0 ACAERM Nc1ncc(C2CC2)c(C(=O)[O-])n1 257943339 573092319 /nfs/dbraw/zinc/09/23/19/573092319.db2.gz VHIOYFWRYAKMSG-UHFFFAOYSA-N -1 0 179.179 0.634 10 0 ACAERM C[C@@](NC=O)(C(=O)[O-])c1cccnc1 82526970 573092518 /nfs/dbraw/zinc/09/25/18/573092518.db2.gz ILXGDMBXIZXNNG-VIFPVBQESA-N -1 0 194.190 0.127 10 0 ACAERM CCC[C@@H]1COC(=O)[C@H]1C(=O)[O-] 238273559 573092417 /nfs/dbraw/zinc/09/24/17/573092417.db2.gz VOMAAWRLZIQVIT-PHDIDXHHSA-N -1 0 172.180 0.660 10 0 ACAERM CC(C)N(C=O)[C@H](C)C(=O)[O-] 82526141 573092434 /nfs/dbraw/zinc/09/24/34/573092434.db2.gz OXBVIPVKXBIGAL-ZCFIWIBFSA-N -1 0 159.185 0.326 10 0 ACAERM CN(C=O)[C@@]1(C(=O)[O-])CCSC1 82526407 573092444 /nfs/dbraw/zinc/09/24/44/573092444.db2.gz DNJDWDNDVCXVAL-ZETCQYMHSA-N -1 0 189.236 0.035 10 0 ACAERM Cc1c(C[C@H](F)C(=O)[O-])cnn1C 88157914 573092463 /nfs/dbraw/zinc/09/24/63/573092463.db2.gz RHRWEJIIDINNOP-ZETCQYMHSA-N -1 0 186.186 0.694 10 0 ACAERM Cc1ccc([C@H](NC=O)C(=O)[O-])cc1 82526990 573092895 /nfs/dbraw/zinc/09/28/95/573092895.db2.gz HIXXODVIXIUELL-VIFPVBQESA-N -1 0 193.202 0.867 10 0 ACAERM C[C@](NC=O)(C(=O)[O-])c1ccccn1 82526937 573092961 /nfs/dbraw/zinc/09/29/61/573092961.db2.gz QSMPHICGAVKAHR-SECBINFHSA-N -1 0 194.190 0.127 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@@H]1CC=CCC1 82525606 573092977 /nfs/dbraw/zinc/09/29/77/573092977.db2.gz OZFRSSHNRIPOOC-BDAKNGLRSA-N -1 0 197.234 0.932 10 0 ACAERM Cc1ccsc1[C@@H](NC=O)C(=O)[O-] 82526888 573093331 /nfs/dbraw/zinc/09/33/31/573093331.db2.gz MIOZFAQDPAFDHR-ZCFIWIBFSA-N -1 0 199.231 0.928 10 0 ACAERM CN(C=O)[C@]1(C(=O)[O-])CCSC1 82526406 573093397 /nfs/dbraw/zinc/09/33/97/573093397.db2.gz DNJDWDNDVCXVAL-SSDOTTSWSA-N -1 0 189.236 0.035 10 0 ACAERM CC[C@@H](O)[NH2+]C(C)(C)C(=O)[O-] 238273107 573093463 /nfs/dbraw/zinc/09/34/63/573093463.db2.gz ACLMMSNZWXMMPI-RXMQYKEDSA-N -1 0 161.201 0.168 10 0 ACAERM Cc1cccc([C@H](NC=O)C(=O)[O-])c1 82527101 573093854 /nfs/dbraw/zinc/09/38/54/573093854.db2.gz SMRILWMIFWBKDT-VIFPVBQESA-N -1 0 193.202 0.867 10 0 ACAERM O=CN[C@@H](C(=O)[O-])[C@H]1CC=CCC1 82527074 573094175 /nfs/dbraw/zinc/09/41/75/573094175.db2.gz ZFDYCHFUZKOHLN-JGVFFNPUSA-N -1 0 183.207 0.542 10 0 ACAERM CC(C)[C@](C)(NC=O)C(=O)[O-] 82526881 573094244 /nfs/dbraw/zinc/09/42/44/573094244.db2.gz CARGLITWIZVKLG-ZETCQYMHSA-N -1 0 159.185 0.232 10 0 ACAERM Cc1c[nH]c([S@@](=O)[O-])n1 104628491 573094246 /nfs/dbraw/zinc/09/42/46/573094246.db2.gz VOAUEWYRSLDYOL-UHFFFAOYSA-N -1 0 146.171 0.299 10 0 ACAERM CC(C)N(C=O)[C@@H](C)C(=O)[O-] 82526140 573094315 /nfs/dbraw/zinc/09/43/15/573094315.db2.gz OXBVIPVKXBIGAL-LURJTMIESA-N -1 0 159.185 0.326 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1ccccc1F 82526992 573094335 /nfs/dbraw/zinc/09/43/35/573094335.db2.gz ROYKHVHXMXDTGH-QMMMGPOBSA-N -1 0 197.165 0.697 10 0 ACAERM O=CN[C@]1(C(=O)[O-])CCCSC1 82526920 573094421 /nfs/dbraw/zinc/09/44/21/573094421.db2.gz IFRSBKTUWCZMDD-SSDOTTSWSA-N -1 0 189.236 0.083 10 0 ACAERM C/C=C/C(=O)NCC(F)(F)C(=O)[O-] 308255579 573094486 /nfs/dbraw/zinc/09/44/86/573094486.db2.gz IXFKMSYIZFAVHB-NSCUHMNNSA-N -1 0 193.149 0.399 10 0 ACAERM CC[C@@](C)(C(=O)[O-])N(C)C=O 82526435 573094487 /nfs/dbraw/zinc/09/44/87/573094487.db2.gz LMKQHGLGWHKIBG-ZETCQYMHSA-N -1 0 159.185 0.328 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1ccsc1 82527017 573094463 /nfs/dbraw/zinc/09/44/63/573094463.db2.gz VNENFPUEVAAWSR-LURJTMIESA-N -1 0 185.204 0.620 10 0 ACAERM Cc1ccsc1[C@H](NC=O)C(=O)[O-] 82526887 573094529 /nfs/dbraw/zinc/09/45/29/573094529.db2.gz MIOZFAQDPAFDHR-LURJTMIESA-N -1 0 199.231 0.928 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1cccs1 82526886 573094537 /nfs/dbraw/zinc/09/45/37/573094537.db2.gz JWNVPCUGHDNHQI-ZCFIWIBFSA-N -1 0 185.204 0.620 10 0 ACAERM CN(C=O)C1(C(=O)[O-])CCCCC1 82526489 573094611 /nfs/dbraw/zinc/09/46/11/573094611.db2.gz CZIUFKCWPSTVBO-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM CCSC(=O)NCC(=O)[O-] 238275858 573094926 /nfs/dbraw/zinc/09/49/26/573094926.db2.gz AYFMNNXFLXKJQV-UHFFFAOYSA-N -1 0 163.198 0.534 10 0 ACAERM CCSC(=O)[C@H](C)C(=O)[O-] 238276844 573095387 /nfs/dbraw/zinc/09/53/87/573095387.db2.gz UUWXSPUWROJHPS-SCSAIBSYSA-N -1 0 162.210 0.987 10 0 ACAERM C/C=C\C(=O)NCC(F)(F)C(=O)[O-] 308255578 573095849 /nfs/dbraw/zinc/09/58/49/573095849.db2.gz IXFKMSYIZFAVHB-IHWYPQMZSA-N -1 0 193.149 0.399 10 0 ACAERM CN1C(=O)OCC[C@@H]1CC(=O)[O-] 259327787 573096267 /nfs/dbraw/zinc/09/62/67/573096267.db2.gz NEPSYUUQSLNNFF-RXMQYKEDSA-N -1 0 173.168 0.302 10 0 ACAERM CCSC(=O)N[C@H](C)C(=O)[O-] 238276061 573096321 /nfs/dbraw/zinc/09/63/21/573096321.db2.gz YKXUMIFKJDUHNU-SCSAIBSYSA-N -1 0 177.225 0.922 10 0 ACAERM CCSC(=O)N[C@@H](C)C(=O)[O-] 238275967 573096699 /nfs/dbraw/zinc/09/66/99/573096699.db2.gz YKXUMIFKJDUHNU-BYPYZUCNSA-N -1 0 177.225 0.922 10 0 ACAERM CCSC(=O)[C@@H](C)C(=O)[O-] 238276371 573097591 /nfs/dbraw/zinc/09/75/91/573097591.db2.gz UUWXSPUWROJHPS-BYPYZUCNSA-N -1 0 162.210 0.987 10 0 ACAERM CC[C@@H](C)c1noc(=NN)[n-]1 82562836 573097592 /nfs/dbraw/zinc/09/75/92/573097592.db2.gz NTIUIQWBXHGRLL-SCSAIBSYSA-N -1 0 156.189 0.869 10 0 ACAERM CN1C(=O)OCC[C@H]1CC(=O)[O-] 259327788 573097661 /nfs/dbraw/zinc/09/76/61/573097661.db2.gz NEPSYUUQSLNNFF-YFKPBYRVSA-N -1 0 173.168 0.302 10 0 ACAERM CC[C@@H](O)[C@@](C)(Cl)C(=O)[O-] 238277447 573097696 /nfs/dbraw/zinc/09/76/96/573097696.db2.gz NEIHYAFUXDBJFT-INEUFUBQSA-N -1 0 166.604 0.839 10 0 ACAERM O=c1nc(CNC2CC2)[n-]o1 82563965 573097828 /nfs/dbraw/zinc/09/78/28/573097828.db2.gz ZDFKDCFSLAOQAU-UHFFFAOYSA-N -1 0 155.157 0.027 10 0 ACAERM CC[n+]1ccc(C(=O)[O-])c(C(=O)[O-])c1 238276368 573097931 /nfs/dbraw/zinc/09/79/31/573097931.db2.gz ALBOTSUYAILQQO-UHFFFAOYSA-O -1 0 196.182 0.390 10 0 ACAERM CC(C)c1c(N)o[n-]c1=O 104635970 573098655 /nfs/dbraw/zinc/09/86/55/573098655.db2.gz CPSBJMKLIPACJY-UHFFFAOYSA-N -1 0 142.158 0.674 10 0 ACAERM CCOc1ccc(C(=O)[O-])c(N)c1N 238277380 573098692 /nfs/dbraw/zinc/09/86/92/573098692.db2.gz DJJFYRGPSAHSER-UHFFFAOYSA-N -1 0 196.206 0.948 10 0 ACAERM O=c1[n-]c(C2CCCC2)n[nH]1 82563986 573098875 /nfs/dbraw/zinc/09/88/75/573098875.db2.gz NAZNLTZZHKLXMQ-UHFFFAOYSA-N -1 0 153.185 0.756 10 0 ACAERM CCC[C@@H]1OC(=O)C[C@@H]1C(=O)[O-] 238278594 573099662 /nfs/dbraw/zinc/09/96/62/573099662.db2.gz PVUTVKLUXBMCMM-WDSKDSINSA-N -1 0 172.180 0.803 10 0 ACAERM CC[C@H](C)c1noc(=NN)[n-]1 82562837 573099719 /nfs/dbraw/zinc/09/97/19/573099719.db2.gz NTIUIQWBXHGRLL-BYPYZUCNSA-N -1 0 156.189 0.869 10 0 ACAERM CCc1nc(N)[n-]c(=O)c1F 238278522 573099893 /nfs/dbraw/zinc/09/98/93/573099893.db2.gz UKUVUBHJCXMTNW-UHFFFAOYSA-N -1 0 157.148 0.054 10 0 ACAERM NC(=S)c1ccc(C(=O)[O-])nc1 82563924 573100292 /nfs/dbraw/zinc/10/02/92/573100292.db2.gz UFVVHKGSZWJGNA-UHFFFAOYSA-N -1 0 182.204 0.414 10 0 ACAERM O=c1[nH]c(=O)n(C(F)F)cc1Cl 85632955 573100360 /nfs/dbraw/zinc/10/03/60/573100360.db2.gz JZBACGPKHGKMDN-UHFFFAOYSA-N -1 0 196.540 0.997 10 0 ACAERM CC[C@@H](C)[C@H](NS)C(=O)[O-] 114646871 573101421 /nfs/dbraw/zinc/10/14/21/573101421.db2.gz YYUZUAHZZCMKSF-UHNVWZDZSA-N -1 0 163.242 0.920 10 0 ACAERM CCc1cnnc([C@H](C)C(=O)[O-])n1 257940874 573101521 /nfs/dbraw/zinc/10/15/21/573101521.db2.gz VALLLCPAMIPTEY-YFKPBYRVSA-N -1 0 181.195 0.622 10 0 ACAERM O=C([O-])/C=C(/Cl)CO 212059820 573101550 /nfs/dbraw/zinc/10/15/50/573101550.db2.gz OLXRCCFLSQHHDY-HNQUOIGGSA-N -1 0 136.534 0.186 10 0 ACAERM CCNC(=O)C(C)(C)CC(=O)[O-] 77265309 573101625 /nfs/dbraw/zinc/10/16/25/573101625.db2.gz HDVKNZMOWQSUJA-UHFFFAOYSA-N -1 0 173.212 0.623 10 0 ACAERM C[C@@]1(CC(=O)[O-])CNC(=O)OC1 77265124 573101698 /nfs/dbraw/zinc/10/16/98/573101698.db2.gz VAYKXLRKKFFYCW-SSDOTTSWSA-N -1 0 173.168 0.207 10 0 ACAERM O=C([O-])c1ccc(O)c2n[nH]cc12 257940834 573101901 /nfs/dbraw/zinc/10/19/01/573101901.db2.gz VAEXKQJIHUBWKP-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM CCNc1n[nH]c(=S)cc1C(=O)[O-] 259328667 573101962 /nfs/dbraw/zinc/10/19/62/573101962.db2.gz CZSLDJWDQHHIJR-UHFFFAOYSA-N -1 0 199.235 0.895 10 0 ACAERM O=C([O-])[C@H]1CNc2cccc(O)c21 257941077 573102187 /nfs/dbraw/zinc/10/21/87/573102187.db2.gz DNPZZIAQUBFPEC-YFKPBYRVSA-N -1 0 179.175 0.986 10 0 ACAERM CCC[C@@H]1OC(=O)C=C1C(=O)[O-] 238278577 573102216 /nfs/dbraw/zinc/10/22/16/573102216.db2.gz GDNIWXZEVAFNLK-LURJTMIESA-N -1 0 170.164 0.723 10 0 ACAERM CC(C)Nc1nncc(C(=O)[O-])n1 257940958 573102402 /nfs/dbraw/zinc/10/24/02/573102402.db2.gz VBGJSSAEYSKHMQ-UHFFFAOYSA-N -1 0 182.183 0.390 10 0 ACAERM CCC[C@@H]1OCC(=O)C=C1[O-] 238279125 573102733 /nfs/dbraw/zinc/10/27/33/573102733.db2.gz RBCVCVHVQOGSNU-QMMMGPOBSA-N -1 0 156.181 0.714 10 0 ACAERM CC[C@](C)(CO)C(=O)C(=O)[O-] 238279316 573103523 /nfs/dbraw/zinc/10/35/23/573103523.db2.gz QLYIZCGLVBDHSL-SSDOTTSWSA-N -1 0 160.169 0.049 10 0 ACAERM O=C([O-])[C@@H]1CNc2cccc(O)c21 257941074 573103608 /nfs/dbraw/zinc/10/36/08/573103608.db2.gz DNPZZIAQUBFPEC-RXMQYKEDSA-N -1 0 179.175 0.986 10 0 ACAERM O=C1Cc2cc(C(=O)[O-])c(O)cc2N1 257941238 573103984 /nfs/dbraw/zinc/10/39/84/573103984.db2.gz QVQRCYPCROFLQV-UHFFFAOYSA-N -1 0 193.158 0.585 10 0 ACAERM CC(C)(C)C(=O)NC1(C(=O)[O-])CC1 114671308 573103993 /nfs/dbraw/zinc/10/39/93/573103993.db2.gz VHJQMPNBNOCJCQ-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@H]1C(=O)OC(C)=C1C(=O)[O-] 238284804 573105114 /nfs/dbraw/zinc/10/51/14/573105114.db2.gz VVMHRYJEVWSUSB-RXMQYKEDSA-N -1 0 170.164 0.928 10 0 ACAERM CC[C@@]1(O)C[C@H](CC(=O)[O-])C(=O)O1 238280300 573105355 /nfs/dbraw/zinc/10/53/55/573105355.db2.gz ZPIYUMOPOSFVQG-XNCJUZBTSA-N -1 0 188.179 0.123 10 0 ACAERM CCCc1c(N)o[n-]c1=O 104636571 573105375 /nfs/dbraw/zinc/10/53/75/573105375.db2.gz HYQCABQBHGWOOV-UHFFFAOYSA-N -1 0 142.158 0.503 10 0 ACAERM CCSCc1n[nH]nc1C(=O)[O-] 257941031 573105426 /nfs/dbraw/zinc/10/54/26/573105426.db2.gz QQILODQSRIVZTM-UHFFFAOYSA-N -1 0 187.224 0.756 10 0 ACAERM CC[C@@]1(O)C[C@@H](CC(=O)[O-])C(=O)O1 238280135 573105491 /nfs/dbraw/zinc/10/54/91/573105491.db2.gz ZPIYUMOPOSFVQG-XRGYYRRGSA-N -1 0 188.179 0.123 10 0 ACAERM CCCSC1(C(=O)[O-])COC1 259328141 573106587 /nfs/dbraw/zinc/10/65/87/573106587.db2.gz WTQKPMCASNWHRE-UHFFFAOYSA-N -1 0 176.237 0.983 10 0 ACAERM C[C@H]1S[C@H](CC(=O)[O-])NC1=O 257942084 573107532 /nfs/dbraw/zinc/10/75/32/573107532.db2.gz VDOAGZTVNLZDRL-QWWZWVQMSA-N -1 0 175.209 0.039 10 0 ACAERM O=c1nc([C@@H]2CCCOC2)[n-]o1 82580612 573107334 /nfs/dbraw/zinc/10/73/34/573107334.db2.gz RFXORLLCVNJJKK-RXMQYKEDSA-N -1 0 170.168 0.669 10 0 ACAERM O=C([O-])c1coc(CNC2COC2)c1 128707970 573107385 /nfs/dbraw/zinc/10/73/85/573107385.db2.gz YOZWXVSIIWTWTD-UHFFFAOYSA-N -1 0 197.190 0.466 10 0 ACAERM CC(C)C1=N[C@@H](CC(=O)[O-])CO1 257953663 573108042 /nfs/dbraw/zinc/10/80/42/573108042.db2.gz CTPJFXDKLQESKU-LURJTMIESA-N -1 0 171.196 0.914 10 0 ACAERM CCN1C(=O)C[C@@H](C(=O)[O-])C12CC2 257942172 573108137 /nfs/dbraw/zinc/10/81/37/573108137.db2.gz VGHOIAJODPRLSC-LURJTMIESA-N -1 0 183.207 0.472 10 0 ACAERM COc1ccc(C(=O)[O-])cc1NC=O 82579707 573108160 /nfs/dbraw/zinc/10/81/60/573108160.db2.gz JSUKRFILLSNOJR-UHFFFAOYSA-N -1 0 195.174 0.962 10 0 ACAERM O=C([O-])[C@@H]1CC([C@@H]2CCCOC2)=NO1 82580460 573108433 /nfs/dbraw/zinc/10/84/33/573108433.db2.gz FAGYWBXNBGSMSQ-SVRRBLITSA-N -1 0 199.206 0.643 10 0 ACAERM C[C@@H]1S[C@@H](CC(=O)[O-])NC1=O 257942081 573108446 /nfs/dbraw/zinc/10/84/46/573108446.db2.gz VDOAGZTVNLZDRL-IMJSIDKUSA-N -1 0 175.209 0.039 10 0 ACAERM C[C@H]1S[C@@H](CC(=O)[O-])NC1=O 257942079 573108538 /nfs/dbraw/zinc/10/85/38/573108538.db2.gz VDOAGZTVNLZDRL-DMTCNVIQSA-N -1 0 175.209 0.039 10 0 ACAERM O=C([O-])C[C@H]1CN(C2CCC2)C(=O)O1 257953734 573108631 /nfs/dbraw/zinc/10/86/31/573108631.db2.gz CUTQKHAIHOOBTA-ZETCQYMHSA-N -1 0 199.206 0.834 10 0 ACAERM CCc1[nH]c(=O)nc2nc(N)ncc12 238279968 573108716 /nfs/dbraw/zinc/10/87/16/573108716.db2.gz FCBKMWFFBRETDJ-UHFFFAOYSA-N -1 0 191.194 0.270 10 0 ACAERM Cc1cc(=O)n(C2CCOCC2)[n-]1 114714848 573108765 /nfs/dbraw/zinc/10/87/65/573108765.db2.gz BQJFXFVOZSQGFK-UHFFFAOYSA-N -1 0 182.223 0.774 10 0 ACAERM [NH3+]C/C(Cl)=C/C(=O)[O-] 104641610 573108768 /nfs/dbraw/zinc/10/87/68/573108768.db2.gz XJSNDEGOHYYZRU-IWQZZHSRSA-N -1 0 135.550 0.152 10 0 ACAERM CC(C)C1=N[C@H](CC(=O)[O-])CO1 257953664 573108777 /nfs/dbraw/zinc/10/87/77/573108777.db2.gz CTPJFXDKLQESKU-ZCFIWIBFSA-N -1 0 171.196 0.914 10 0 ACAERM Cc1cc(C[C@@H](C)C(=O)[O-])nc(N)n1 107289735 573109245 /nfs/dbraw/zinc/10/92/45/573109245.db2.gz CTOVNIVIAGHMTH-RXMQYKEDSA-N -1 0 195.222 0.630 10 0 ACAERM O=C([O-])c1cnn(CC(F)F)n1 114728857 573109265 /nfs/dbraw/zinc/10/92/65/573109265.db2.gz QACHYWNXNYVEMC-UHFFFAOYSA-N -1 0 177.110 0.241 10 0 ACAERM O=Cc1nc2c(c(=O)[n-]1)COCC2 257953610 573109424 /nfs/dbraw/zinc/10/94/24/573109424.db2.gz WPFFDLPKJFOIDX-UHFFFAOYSA-N -1 0 180.163 0.067 10 0 ACAERM O=C([O-])C[C@@H]1CN(C2CCC2)C(=O)O1 257953732 573110138 /nfs/dbraw/zinc/11/01/38/573110138.db2.gz CUTQKHAIHOOBTA-SSDOTTSWSA-N -1 0 199.206 0.834 10 0 ACAERM O=C([O-])[C@@]12CCN(CC1(F)F)C2 257942027 573109799 /nfs/dbraw/zinc/10/97/99/573109799.db2.gz VCKWKMLZVVCOQQ-LURJTMIESA-N -1 0 177.150 0.412 10 0 ACAERM CC(=O)NC[C@H](CC(=O)[O-])C(C)C 77273590 573110464 /nfs/dbraw/zinc/11/04/64/573110464.db2.gz KAZBAPXUWIPFNJ-QMMMGPOBSA-N -1 0 187.239 0.869 10 0 ACAERM O=C([O-])[C@H]1CC([C@@H]2CCCOC2)=NO1 82580462 573110574 /nfs/dbraw/zinc/11/05/74/573110574.db2.gz FAGYWBXNBGSMSQ-HTRCEHHLSA-N -1 0 199.206 0.643 10 0 ACAERM CC[C@@H]1NC(=O)CC[C@H]1CC(=O)[O-] 238285201 573110684 /nfs/dbraw/zinc/11/06/84/573110684.db2.gz KXUBRHSNHWPJPM-BQBZGAKWSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])[C@H]1CC([C@H]2CCCOC2)=NO1 82580461 573110691 /nfs/dbraw/zinc/11/06/91/573110691.db2.gz FAGYWBXNBGSMSQ-POYBYMJQSA-N -1 0 199.206 0.643 10 0 ACAERM O=c1nc([C@H]2CCCOC2)[n-]o1 82580611 573110764 /nfs/dbraw/zinc/11/07/64/573110764.db2.gz RFXORLLCVNJJKK-YFKPBYRVSA-N -1 0 170.168 0.669 10 0 ACAERM CONCc1cc(C(=O)[O-])co1 128711832 573110785 /nfs/dbraw/zinc/11/07/85/573110785.db2.gz ULRJHCZGKQJNHO-UHFFFAOYSA-N -1 0 171.152 0.629 10 0 ACAERM CCN1C(=O)C[C@H](C(=O)[O-])C12CC2 257942174 573110855 /nfs/dbraw/zinc/11/08/55/573110855.db2.gz VGHOIAJODPRLSC-ZCFIWIBFSA-N -1 0 183.207 0.472 10 0 ACAERM Cc1cc([C@H](C)CC(=O)[O-])nc(N)n1 107289733 573112118 /nfs/dbraw/zinc/11/21/18/573112118.db2.gz ITCFRPIKMMYOKW-RXMQYKEDSA-N -1 0 195.222 0.945 10 0 ACAERM O=C([O-])[C@@H]1CC([C@H]2CCCOC2)=NO1 82580459 573112260 /nfs/dbraw/zinc/11/22/60/573112260.db2.gz FAGYWBXNBGSMSQ-XPUUQOCRSA-N -1 0 199.206 0.643 10 0 ACAERM CC[C@@H]1NC(=O)C[C@@H]1CC(=O)[O-] 238285302 573112711 /nfs/dbraw/zinc/11/27/11/573112711.db2.gz LIFNIMLTZGGEDY-RITPCOANSA-N -1 0 171.196 0.376 10 0 ACAERM C=CCON=C(C)C(=O)[O-] 397038763 573112969 /nfs/dbraw/zinc/11/29/69/573112969.db2.gz SPZQHLPWDLHFKO-UHFFFAOYSA-N -1 0 143.142 0.650 10 0 ACAERM N=c1nn[n-]n1CC[C@@H]1CC[C@@H]2C[C@H]12 717132704 573113361 /nfs/dbraw/zinc/11/33/61/573113361.db2.gz CXUYGIDMUPJFMO-XLPZGREQSA-N -1 0 193.254 0.522 10 0 ACAERM CCc1c(C)[n-]n(C(N)=O)c1=O 238285158 573113461 /nfs/dbraw/zinc/11/34/61/573113461.db2.gz UVGZXQWNIPKAND-YFKPBYRVSA-N -1 0 169.184 0.309 10 0 ACAERM CCN1C(=S)NC(=O)/C1=C\N(C)C 238285709 573113484 /nfs/dbraw/zinc/11/34/84/573113484.db2.gz XUOGRSWFVVVANI-AATRIKPKSA-N -1 0 199.279 0.126 10 0 ACAERM CC[C@@H]1NC(=O)C[C@H]1CC(=O)[O-] 238285383 573113579 /nfs/dbraw/zinc/11/35/79/573113579.db2.gz LIFNIMLTZGGEDY-WDSKDSINSA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])c1cncc(=S)[nH]1 85694927 573113981 /nfs/dbraw/zinc/11/39/81/573113981.db2.gz BYTUMZZBDLKLRQ-UHFFFAOYSA-N -1 0 156.166 0.837 10 0 ACAERM [NH3+]Cc1ccc(C(=O)[O-])cc1C(=O)[O-] 142047746 573114100 /nfs/dbraw/zinc/11/41/00/573114100.db2.gz ZYEWZJLQZBOKOM-UHFFFAOYSA-N -1 0 195.174 0.542 10 0 ACAERM O=C([O-])c1cncc(-n2cccn2)n1 85680880 573114284 /nfs/dbraw/zinc/11/42/84/573114284.db2.gz MCOVOCYBHMGVDP-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM CC1CN(O[C@H](C)C(=O)[O-])C1 642844976 573114386 /nfs/dbraw/zinc/11/43/86/573114386.db2.gz VVMNUPYROGTCHG-ZCFIWIBFSA-N -1 0 159.185 0.343 10 0 ACAERM CN(C)c1nc(C(=O)[O-])cn1C 257944937 573114498 /nfs/dbraw/zinc/11/44/98/573114498.db2.gz WCIKFDVLYDYPHL-UHFFFAOYSA-N -1 0 169.184 0.184 10 0 ACAERM CC[C@@H]1NC(=O)CC[C@@H]1CC(=O)[O-] 238285185 573114620 /nfs/dbraw/zinc/11/46/20/573114620.db2.gz KXUBRHSNHWPJPM-RQJHMYQMSA-N -1 0 185.223 0.766 10 0 ACAERM Cc1[nH]n(C)c(=S)c1C(=O)[O-] 82584043 573114666 /nfs/dbraw/zinc/11/46/66/573114666.db2.gz DYBGMWLQAIFATC-UHFFFAOYSA-N -1 0 172.209 0.715 10 0 ACAERM CCCNc1cncc(C(=O)[O-])n1 85693527 573115393 /nfs/dbraw/zinc/11/53/93/573115393.db2.gz VZVWOSUDABIDKJ-UHFFFAOYSA-N -1 0 181.195 0.997 10 0 ACAERM CN1N=C[C@@H]2C[C@@H](C(=O)[O-])CC[C@@H]21 257725703 573115500 /nfs/dbraw/zinc/11/55/00/573115500.db2.gz CVQQYNPTVUUKML-FXQIFTODSA-N -1 0 182.223 0.787 10 0 ACAERM C[C@@]1([C@H](O)C(=O)[O-])CCCCC1=O 144011332 573115713 /nfs/dbraw/zinc/11/57/13/573115713.db2.gz SZGKPKNZGNJXPZ-VXNVDRBHSA-N -1 0 186.207 0.581 10 0 ACAERM O=C([O-])[C@H](O)/C=C/c1cccnc1 142060694 573116003 /nfs/dbraw/zinc/11/60/03/573116003.db2.gz CLQPPXOIIPROOO-MPJRPATESA-N -1 0 179.175 0.540 10 0 ACAERM C[C@H]1CCN(C(=O)/C=C\C(=O)[O-])C1 88359081 573116033 /nfs/dbraw/zinc/11/60/33/573116033.db2.gz ASWLDJKGOWVPDC-XDVGHUOJSA-N -1 0 183.207 0.496 10 0 ACAERM CCO[C@@H]1CC[C@H](C(=O)[O-])C[C@@H]1O 144031103 573116133 /nfs/dbraw/zinc/11/61/33/573116133.db2.gz ZYNWPONKWKVKHW-BIIVOSGPSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H](SC(N)=O)C(=O)[O-] 104645182 573116329 /nfs/dbraw/zinc/11/63/29/573116329.db2.gz GYKNVOYVFHKNKW-REOHCLBHSA-N -1 0 149.171 0.271 10 0 ACAERM CC[C@H]1[C@H](CC(=O)[O-])CC(=O)N1C 238287481 573116354 /nfs/dbraw/zinc/11/63/54/573116354.db2.gz OXDJPACDXWPCNA-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM CCO[C@@H]1CC[C@@H](C(=O)[O-])C[C@@H]1O 144031537 573116417 /nfs/dbraw/zinc/11/64/17/573116417.db2.gz ZYNWPONKWKVKHW-GJMOJQLCSA-N -1 0 188.223 0.637 10 0 ACAERM CCN(C)c1cncc(C(=O)[O-])n1 85693823 573116536 /nfs/dbraw/zinc/11/65/36/573116536.db2.gz PXTRYZNBMVSGLH-UHFFFAOYSA-N -1 0 181.195 0.631 10 0 ACAERM O=CC#C[O-] 144071115 573116684 /nfs/dbraw/zinc/11/66/84/573116684.db2.gz JUPMPMUVXZQUPS-UHFFFAOYSA-N -1 0 70.047 0.045 10 0 ACAERM COC(=O)/C(=C/c1ccco1)C(=O)[O-] 308273628 573116713 /nfs/dbraw/zinc/11/67/13/573116713.db2.gz INWWPCSZPACCST-FNORWQNLSA-N -1 0 196.158 0.921 10 0 ACAERM COc1nc(=O)[n-]c2c1COC2 258530276 573116969 /nfs/dbraw/zinc/11/69/69/573116969.db2.gz NFWGYXHJZKGNDS-UHFFFAOYSA-N -1 0 168.152 0.221 10 0 ACAERM O=CN1c2ccccc2C[C@H]1C(=O)[O-] 88346645 573117381 /nfs/dbraw/zinc/11/73/81/573117381.db2.gz KCMCKFNXJNYRNM-VIFPVBQESA-N -1 0 191.186 0.659 10 0 ACAERM CC[C@@H]1C(=O)N[C@H]1[C@@H](C)C(=O)[O-] 238288170 573117623 /nfs/dbraw/zinc/11/76/23/573117623.db2.gz JWRBSIRNURYOHX-SRQIZXRXSA-N -1 0 171.196 0.232 10 0 ACAERM CN1N=C[C@@H]2C[C@H](C(=O)[O-])CC[C@H]21 257725705 573118241 /nfs/dbraw/zinc/11/82/41/573118241.db2.gz CVQQYNPTVUUKML-GJMOJQLCSA-N -1 0 182.223 0.787 10 0 ACAERM CCc1nnc([C@@H](C)C(=O)[O-])[nH]1 114754146 573118277 /nfs/dbraw/zinc/11/82/77/573118277.db2.gz JUMYMPTYZUBXPQ-SCSAIBSYSA-N -1 0 169.184 0.555 10 0 ACAERM CN(c1cncc(C(=O)[O-])n1)C1CC1 85693846 573118394 /nfs/dbraw/zinc/11/83/94/573118394.db2.gz VMQYUWLIFBUHHC-UHFFFAOYSA-N -1 0 193.206 0.773 10 0 ACAERM CCSN1C(=O)NC(=O)C1(C)C 238287325 573118411 /nfs/dbraw/zinc/11/84/11/573118411.db2.gz MRFOTBMXRSCFOZ-UHFFFAOYSA-N -1 0 188.252 0.985 10 0 ACAERM CN1N=C[C@@H]2C[C@@H](C(=O)[O-])CC[C@H]21 257725699 573118718 /nfs/dbraw/zinc/11/87/18/573118718.db2.gz CVQQYNPTVUUKML-BIIVOSGPSA-N -1 0 182.223 0.787 10 0 ACAERM C[C@@]1([C@@H](O)C(=O)[O-])CCCCC1=O 144011724 573118760 /nfs/dbraw/zinc/11/87/60/573118760.db2.gz SZGKPKNZGNJXPZ-IONNQARKSA-N -1 0 186.207 0.581 10 0 ACAERM CC[C@H]1OC(=O)C(N)=C1[O-] 104647574 573118999 /nfs/dbraw/zinc/11/89/99/573118999.db2.gz MGIBFSZIMMTEDB-GSVOUGTGSA-N -1 0 143.142 0.050 10 0 ACAERM COCSCCC(=O)[O-] 88318098 573119050 /nfs/dbraw/zinc/11/90/50/573119050.db2.gz JABUSSVGNIKKTN-UHFFFAOYSA-N -1 0 150.199 0.798 10 0 ACAERM O=CN1c2ccccc2C[C@@H]1C(=O)[O-] 88346644 573119237 /nfs/dbraw/zinc/11/92/37/573119237.db2.gz KCMCKFNXJNYRNM-SECBINFHSA-N -1 0 191.186 0.659 10 0 ACAERM CC[C@@H]1OC(=O)C(N)=C1[O-] 104647575 573119245 /nfs/dbraw/zinc/11/92/45/573119245.db2.gz MGIBFSZIMMTEDB-VKHMYHEASA-N -1 0 143.142 0.050 10 0 ACAERM O=C([O-])CC[C@H]1CCOCCO1 257948758 573119295 /nfs/dbraw/zinc/11/92/95/573119295.db2.gz FJDWBZVLUPLCMQ-ZETCQYMHSA-N -1 0 174.196 0.657 10 0 ACAERM CCC[C@H](CC(=O)[O-])n1cnnn1 128745930 573119356 /nfs/dbraw/zinc/11/93/56/573119356.db2.gz OQTGZPBYGJVYFW-ZCFIWIBFSA-N -1 0 184.199 0.489 10 0 ACAERM CC(C)(C)[NH2+]CP(=O)([O-])[O-] 144032938 573119359 /nfs/dbraw/zinc/11/93/59/573119359.db2.gz CQXLXIPNIZYMHR-UHFFFAOYSA-N -1 0 167.145 0.510 10 0 ACAERM C/C(=C\C(=O)[O-])CN1CCN(C)C1=O 82604249 573119421 /nfs/dbraw/zinc/11/94/21/573119421.db2.gz AJNFTZVDOXHPOO-FNORWQNLSA-N -1 0 198.222 0.385 10 0 ACAERM CCCn1nncc1[C@@H](C)C(=O)[O-] 128744099 573119422 /nfs/dbraw/zinc/11/94/22/573119422.db2.gz XKEWSBUKYGRAMF-ZCFIWIBFSA-N -1 0 183.211 0.876 10 0 ACAERM CCOC(=O)Nc1[n-]n(C)c(=O)c1C 238287744 573119568 /nfs/dbraw/zinc/11/95/68/573119568.db2.gz HVAAOPYNNLHTJL-UHFFFAOYSA-N -1 0 199.210 0.590 10 0 ACAERM CN(C)c1cccc2c1C(=O)NC2=O 114745939 573119938 /nfs/dbraw/zinc/11/99/38/573119938.db2.gz GLAXXBDCGUXCCN-UHFFFAOYSA-N -1 0 190.202 0.636 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1cncn1 82604159 573119939 /nfs/dbraw/zinc/11/99/39/573119939.db2.gz OSBLJRHEGIFKBT-QHHAFSJGSA-N -1 0 167.168 0.309 10 0 ACAERM O=C([O-])c1cc(CO)cc(F)c1O 257947655 573119991 /nfs/dbraw/zinc/11/99/91/573119991.db2.gz AMOGSRGSSRLSEL-UHFFFAOYSA-N -1 0 186.138 0.722 10 0 ACAERM O=C([O-])c1cc2oc(CO)cc2[nH]1 257947590 573119999 /nfs/dbraw/zinc/11/99/99/573119999.db2.gz VUHDJSCFMLGMRF-UHFFFAOYSA-N -1 0 181.147 0.951 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1nc(C)nc1C 82604238 573120173 /nfs/dbraw/zinc/12/01/73/573120173.db2.gz SJNZYFBBBBCMQQ-GQCTYLIASA-N -1 0 195.222 0.926 10 0 ACAERM CN1N=C[C@@H]2C[C@H](C(=O)[O-])CC[C@@H]21 257725701 573120251 /nfs/dbraw/zinc/12/02/51/573120251.db2.gz CVQQYNPTVUUKML-CSMHCCOUSA-N -1 0 182.223 0.787 10 0 ACAERM CC[C@@H]1SC[C@H](C(=O)[O-])N1C=O 82600769 573120382 /nfs/dbraw/zinc/12/03/82/573120382.db2.gz JCAZMQDFXHHCBT-RITPCOANSA-N -1 0 189.236 0.381 10 0 ACAERM CCC[C@H](CC(=O)[O-])n1nnnc1C 128745470 573120591 /nfs/dbraw/zinc/12/05/91/573120591.db2.gz FWUUNRPOVZXTFY-SSDOTTSWSA-N -1 0 198.226 0.797 10 0 ACAERM CC1(C2(C(=O)[O-])COC2)COC1 258530989 573120705 /nfs/dbraw/zinc/12/07/05/573120705.db2.gz IFYZDPQEAVNYLG-UHFFFAOYSA-N -1 0 172.180 0.124 10 0 ACAERM CC[C@H](C(=O)[O-])S(=O)(=O)C1CC1 162465419 573120778 /nfs/dbraw/zinc/12/07/78/573120778.db2.gz WIHBZMLJKZKBCL-ZCFIWIBFSA-N -1 0 192.236 0.427 10 0 ACAERM O=C([O-])CC[C@@H]1CCOCCO1 257948753 573120813 /nfs/dbraw/zinc/12/08/13/573120813.db2.gz FJDWBZVLUPLCMQ-SSDOTTSWSA-N -1 0 174.196 0.657 10 0 ACAERM C/C(=C\C(=O)[O-])CN1CCOC1=O 82604187 573120872 /nfs/dbraw/zinc/12/08/72/573120872.db2.gz MLPWVJJUYCFGJL-GQCTYLIASA-N -1 0 185.179 0.470 10 0 ACAERM C[C@@H]1C[C@H](CN/C=C/C(=O)[O-])[C@@H](C)O1 686351085 573120927 /nfs/dbraw/zinc/12/09/27/573120927.db2.gz PKTJOWALAYAJDQ-LAMWZKMISA-N -1 0 199.250 0.988 10 0 ACAERM Cn1[n-]c(C(C)(C)C)c(CCO)c1=O 257946887 573120909 /nfs/dbraw/zinc/12/09/09/573120909.db2.gz MCDHUUIMKSKGAK-UHFFFAOYSA-N -1 0 198.266 0.958 10 0 ACAERM Cn1ncc(C2CC2)c(C(=O)[O-])c1=O 257946777 573120929 /nfs/dbraw/zinc/12/09/29/573120929.db2.gz LZTDRNDVKWIJFE-UHFFFAOYSA-N -1 0 194.190 0.356 10 0 ACAERM CCC[C@H]1COC(=O)[C@H]1C(=O)[O-] 238280534 573121126 /nfs/dbraw/zinc/12/11/26/573121126.db2.gz VOMAAWRLZIQVIT-NTSWFWBYSA-N -1 0 172.180 0.660 10 0 ACAERM Cc1cc(=O)n(CCC(=O)[O-])c(C)n1 82598614 573121303 /nfs/dbraw/zinc/12/13/03/573121303.db2.gz CNGRCMVZCUEWEY-UHFFFAOYSA-N -1 0 196.206 0.335 10 0 ACAERM CC[C@@]1(O)OC(=O)C[C@@H]1CC(=O)[O-] 238280422 573121335 /nfs/dbraw/zinc/12/13/35/573121335.db2.gz ZYYXYRLYIHAONU-YLWLKBPMSA-N -1 0 188.179 0.123 10 0 ACAERM CCc1nc(S(=O)(=O)[O-])c(C)[nH]1 238280603 573122131 /nfs/dbraw/zinc/12/21/31/573122131.db2.gz YBDYMYFAZGCQGN-UHFFFAOYSA-N -1 0 190.224 0.527 10 0 ACAERM C/C(=C\C(=O)[O-])CN1C[C@H](C)CC1=O 82604266 573122177 /nfs/dbraw/zinc/12/21/77/573122177.db2.gz HLDPEACUKLITIK-VKDKVYATSA-N -1 0 197.234 0.886 10 0 ACAERM C/C(=C\C(=O)[O-])CN1C[C@@H](C)CC1=O 82604268 573122237 /nfs/dbraw/zinc/12/22/37/573122237.db2.gz HLDPEACUKLITIK-PUSOHNNWSA-N -1 0 197.234 0.886 10 0 ACAERM C/C(=C\C(=O)[O-])CN1CCCC1=O 82604148 573123198 /nfs/dbraw/zinc/12/31/98/573123198.db2.gz MENQXXIFSUTROR-FNORWQNLSA-N -1 0 183.207 0.640 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H]1CN/C=C/C(=O)[O-] 686351081 573123033 /nfs/dbraw/zinc/12/30/33/573123033.db2.gz PKTJOWALAYAJDQ-GYPDQYIGSA-N -1 0 199.250 0.988 10 0 ACAERM C[C@](O)(CC1CC1)S(=O)(=O)[O-] 235717638 573123166 /nfs/dbraw/zinc/12/31/66/573123166.db2.gz NNVUNAMCJBAGHX-ZCFIWIBFSA-N -1 0 180.225 0.383 10 0 ACAERM CC[C@@H](C)N(C)C(=O)/C=C\C(=O)[O-] 208261274 573125373 /nfs/dbraw/zinc/12/53/73/573125373.db2.gz LRKINFBZERPKQK-KXTMECRCSA-N -1 0 185.223 0.884 10 0 ACAERM CC[C@H]1SC[C@@H](C(=O)[O-])N1C=O 82600761 573123216 /nfs/dbraw/zinc/12/32/16/573123216.db2.gz JCAZMQDFXHHCBT-NTSWFWBYSA-N -1 0 189.236 0.381 10 0 ACAERM CC[C@H]1SC[C@H](C(=O)[O-])N1C=O 82600764 573123374 /nfs/dbraw/zinc/12/33/74/573123374.db2.gz JCAZMQDFXHHCBT-PHDIDXHHSA-N -1 0 189.236 0.381 10 0 ACAERM Nc1nnc2cccc(C(=O)[O-])n12 257947544 573123388 /nfs/dbraw/zinc/12/33/88/573123388.db2.gz VSQHDFBACSONEZ-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM CCCn1nncc1[C@H](C)C(=O)[O-] 128744295 573123643 /nfs/dbraw/zinc/12/36/43/573123643.db2.gz XKEWSBUKYGRAMF-LURJTMIESA-N -1 0 183.211 0.876 10 0 ACAERM COC(=O)/C=C(\C)N[C@@H](C)C(=O)[O-] 144080890 573124021 /nfs/dbraw/zinc/12/40/21/573124021.db2.gz IXAGYNGSPGIVBM-OVCGOVNKSA-N -1 0 187.195 0.126 10 0 ACAERM CCC[C@@H](CC(=O)[O-])n1nnnc1C 128745244 573124162 /nfs/dbraw/zinc/12/41/62/573124162.db2.gz FWUUNRPOVZXTFY-ZETCQYMHSA-N -1 0 198.226 0.797 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H]1CN/C=C\C(=O)[O-] 686351086 573124244 /nfs/dbraw/zinc/12/42/44/573124244.db2.gz PKTJOWALAYAJDQ-SDADWWBGSA-N -1 0 199.250 0.988 10 0 ACAERM CCC1=C(C)/C(=C\C(=O)[O-])NC1=O 238288758 573124486 /nfs/dbraw/zinc/12/44/86/573124486.db2.gz WJLFWGHKGMDRNN-QPJJXVBHSA-N -1 0 181.191 0.811 10 0 ACAERM C[C@@H]1C[C@H](CN/C=C\C(=O)[O-])[C@@H](C)O1 686351084 573124554 /nfs/dbraw/zinc/12/45/54/573124554.db2.gz PKTJOWALAYAJDQ-IMIXJCGMSA-N -1 0 199.250 0.988 10 0 ACAERM Cn1cnc2c(=O)[nH]c(=S)[nH]c21 144077542 573124581 /nfs/dbraw/zinc/12/45/81/573124581.db2.gz PGPJNWAGNGVJDK-UHFFFAOYSA-N -1 0 182.208 0.319 10 0 ACAERM CC(C)[C@@H]1CC(=O)N(CC(=O)[O-])O1 257949192 573124676 /nfs/dbraw/zinc/12/46/76/573124676.db2.gz VWPBUXHUMGXAEU-LURJTMIESA-N -1 0 187.195 0.260 10 0 ACAERM CCn1c(C(=O)[O-])csc1=O 238288595 573124749 /nfs/dbraw/zinc/12/47/49/573124749.db2.gz FCLRLZQXQGNOED-UHFFFAOYSA-N -1 0 173.193 0.628 10 0 ACAERM CCC[C@H]1COC(=O)[C@@H]1C(=O)[O-] 238280476 573124868 /nfs/dbraw/zinc/12/48/68/573124868.db2.gz VOMAAWRLZIQVIT-WDSKDSINSA-N -1 0 172.180 0.660 10 0 ACAERM NO[C@@H](C(=O)[O-])c1ccccc1F 257949215 573124963 /nfs/dbraw/zinc/12/49/63/573124963.db2.gz VWSDUSVHXNXYQE-SSDOTTSWSA-N -1 0 185.154 0.842 10 0 ACAERM CCn1nc(N)c(CCC(=O)[O-])c1N 257950878 573125065 /nfs/dbraw/zinc/12/50/65/573125065.db2.gz RSYLBKOIRACAJM-UHFFFAOYSA-N -1 0 198.226 0.085 10 0 ACAERM CC[C@@]1(O)OC(=O)C[C@H]1CC(=O)[O-] 238280440 573125120 /nfs/dbraw/zinc/12/51/20/573125120.db2.gz ZYYXYRLYIHAONU-SVGQVSJJSA-N -1 0 188.179 0.123 10 0 ACAERM O=C1Cc2c(O)cc(C(=O)[O-])cc2N1 257949044 573125335 /nfs/dbraw/zinc/12/53/35/573125335.db2.gz FMFTVUBAHSTFIO-UHFFFAOYSA-N -1 0 193.158 0.585 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N1C=CCNC1=O 114795932 573125618 /nfs/dbraw/zinc/12/56/18/573125618.db2.gz QAZGTRCOWVCHEP-ZETCQYMHSA-N -1 0 198.222 0.635 10 0 ACAERM CCn1nc(C)c(C(=O)C(=O)[O-])c1C 82615702 573125779 /nfs/dbraw/zinc/12/57/79/573125779.db2.gz YIZFHUWUPICLNQ-UHFFFAOYSA-N -1 0 196.206 0.787 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N1C=CCNC1=O 114795930 573126015 /nfs/dbraw/zinc/12/60/15/573126015.db2.gz QAZGTRCOWVCHEP-SSDOTTSWSA-N -1 0 198.222 0.635 10 0 ACAERM Cc1c(C(=O)[O-])cnc2cnnn12 257950706 573126450 /nfs/dbraw/zinc/12/64/50/573126450.db2.gz WGAIHYYLPKJPID-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CC[C@H]1[C@@H](CC(=O)[O-])CC(=O)N1C 238283180 573126808 /nfs/dbraw/zinc/12/68/08/573126808.db2.gz OXDJPACDXWPCNA-RQJHMYQMSA-N -1 0 185.223 0.718 10 0 ACAERM NO[C@H](C(=O)[O-])c1ccccc1F 257949217 573126844 /nfs/dbraw/zinc/12/68/44/573126844.db2.gz VWSDUSVHXNXYQE-ZETCQYMHSA-N -1 0 185.154 0.842 10 0 ACAERM Cc1ncccc1-n1nn[n-]c1=S 85728341 573126920 /nfs/dbraw/zinc/12/69/20/573126920.db2.gz WUVCECFHGWTCFB-UHFFFAOYSA-N -1 0 193.235 0.654 10 0 ACAERM O=C([O-])/C=C/C(=O)OCc1ccco1 308271946 573126953 /nfs/dbraw/zinc/12/69/53/573126953.db2.gz CCNOLDWKGQKXIR-ONEGZZNKSA-N -1 0 196.158 0.964 10 0 ACAERM O=C([O-])CCc1cnc(CCCO)o1 257949952 573127005 /nfs/dbraw/zinc/12/70/05/573127005.db2.gz FSWVLDQKZYEBKO-UHFFFAOYSA-N -1 0 199.206 0.617 10 0 ACAERM CCc1ncc(C(=O)[O-])nc1N 238282827 573127117 /nfs/dbraw/zinc/12/71/17/573127117.db2.gz JRAQWYOAHXDZGF-UHFFFAOYSA-N -1 0 167.168 0.319 10 0 ACAERM NC(=O)c1sccc1/C=C/C(=O)[O-] 82614466 573128294 /nfs/dbraw/zinc/12/82/94/573128294.db2.gz SOBRZXAKXCRBGH-OWOJBTEDSA-N -1 0 197.215 0.945 10 0 ACAERM CCc1[n-]n(C(=S)NC)c(=N)c1C 238282846 573127708 /nfs/dbraw/zinc/12/77/08/573127708.db2.gz TVDRLZZVOAKNDN-UHFFFAOYSA-N -1 0 198.295 0.519 10 0 ACAERM CCCn1cnc(=O)c(C(=O)[O-])c1 257950971 573127749 /nfs/dbraw/zinc/12/77/49/573127749.db2.gz RUIIACARBPHHRD-UHFFFAOYSA-N -1 0 182.179 0.352 10 0 ACAERM CC1(C)OC(=O)C(N)=C1[O-] 104651429 573127794 /nfs/dbraw/zinc/12/77/94/573127794.db2.gz QAIVDNOHUUDZSD-UHFFFAOYSA-N -1 0 143.142 0.050 10 0 ACAERM Nc1cccc(C=O)c1OCC(=O)[O-] 238620689 573127995 /nfs/dbraw/zinc/12/79/95/573127995.db2.gz MVLOYXYIRVPPKL-UHFFFAOYSA-N -1 0 195.174 0.545 10 0 ACAERM CC[C@@H](O)[C@](C)(Cl)C(=O)[O-] 238281598 573128100 /nfs/dbraw/zinc/12/81/00/573128100.db2.gz NEIHYAFUXDBJFT-XINAWCOVSA-N -1 0 166.604 0.839 10 0 ACAERM COCC(F)(F)CC(=O)[O-] 258533940 573128790 /nfs/dbraw/zinc/12/87/90/573128790.db2.gz NQHIHZSQDDNMTG-UHFFFAOYSA-N -1 0 154.112 0.743 10 0 ACAERM CCC[C@@H]1[C@@H](C)NC(=O)[C@@H]1C(=O)[O-] 238281659 573128877 /nfs/dbraw/zinc/12/88/77/573128877.db2.gz LQFZEQJJWDYUQT-FSDSQADBSA-N -1 0 185.223 0.622 10 0 ACAERM CCC[C@@H]1[C@H](C)NC(=O)[C@@H]1C(=O)[O-] 238282828 573129219 /nfs/dbraw/zinc/12/92/19/573129219.db2.gz LQFZEQJJWDYUQT-RRKCRQDMSA-N -1 0 185.223 0.622 10 0 ACAERM CO[C@H]1CC(C(=O)[O-])C[C@@H]1OC 306483527 573129369 /nfs/dbraw/zinc/12/93/69/573129369.db2.gz LGZUQDMTAYPRPP-BQBZGAKWSA-N -1 0 174.196 0.511 10 0 ACAERM O=S(=O)([O-])CCCn1cccc1 114843241 573129612 /nfs/dbraw/zinc/12/96/12/573129612.db2.gz WBGJFLMSFDZHPO-UHFFFAOYSA-N -1 0 189.236 0.766 10 0 ACAERM CC[C@@H]1C(=O)N[C@@H](C(=O)[O-])[C@@H]1C 238282743 573129634 /nfs/dbraw/zinc/12/96/34/573129634.db2.gz DYIGNFKTUPLMEF-NGJCXOISSA-N -1 0 171.196 0.232 10 0 ACAERM Cc1cc(NC(=O)C=CC(=O)[O-])n[nH]1 82617658 573129710 /nfs/dbraw/zinc/12/97/10/573129710.db2.gz WWXSMJJJJOWHSU-NSCUHMNNSA-N -1 0 195.178 0.297 10 0 ACAERM CC[C@@H]1C(=O)O[C@H](C(=O)[O-])[C@@H]1C 238282570 573129843 /nfs/dbraw/zinc/12/98/43/573129843.db2.gz LIRAPGYLJPFPKI-SRQIZXRXSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@H](CCC(=O)[O-])[C@@](C)(O)CO 238410362 573130038 /nfs/dbraw/zinc/13/00/38/573130038.db2.gz KCQAYOXNXUXXBC-SVRRBLITSA-N -1 0 176.212 0.231 10 0 ACAERM Cc1ncccc1NC(=O)C(=O)[O-] 85728403 573130095 /nfs/dbraw/zinc/13/00/95/573130095.db2.gz WWCJYVPQYPCDRV-UHFFFAOYSA-N -1 0 180.163 0.413 10 0 ACAERM Cc1cc(C(=O)[O-])nc(CF)n1 258532585 573130153 /nfs/dbraw/zinc/13/01/53/573130153.db2.gz NKLBOMKGJPUGQU-UHFFFAOYSA-N -1 0 170.143 0.953 10 0 ACAERM CC[C@@H]1C(=O)O[C@@H](C)[C@@H]1C(=O)[O-] 238281366 573130369 /nfs/dbraw/zinc/13/03/69/573130369.db2.gz UMMDGZMVNUZJCQ-ZLUOBGJFSA-N -1 0 172.180 0.659 10 0 ACAERM CC(C)S(=O)(=O)[C@H]1C[C@H]1C(=O)[O-] 259339325 573130495 /nfs/dbraw/zinc/13/04/95/573130495.db2.gz XQTPWIXKGHYUBB-RITPCOANSA-N -1 0 192.236 0.283 10 0 ACAERM CC[C@@H](CO)c1n[n-]c(=S)o1 259340048 573130663 /nfs/dbraw/zinc/13/06/63/573130663.db2.gz XXWXFDUXUXUXKQ-BYPYZUCNSA-N -1 0 174.225 0.844 10 0 ACAERM CCc1[nH]c(=O)c(CC)nc1C(=O)[O-] 238281481 573130969 /nfs/dbraw/zinc/13/09/69/573130969.db2.gz MZAXVZKLTWXDNG-UHFFFAOYSA-N -1 0 196.206 0.593 10 0 ACAERM CC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@@H]1C 238282556 573131073 /nfs/dbraw/zinc/13/10/73/573131073.db2.gz DYIGNFKTUPLMEF-SRQIZXRXSA-N -1 0 171.196 0.232 10 0 ACAERM Cn1oc(=O)c2ccc(O)cc21 258532607 573131508 /nfs/dbraw/zinc/13/15/08/573131508.db2.gz NLBPWVHRBXQBIJ-UHFFFAOYSA-N -1 0 165.148 0.837 10 0 ACAERM CC[C@H](NC(C)=O)[P@@](=O)([O-])O 238282971 573131517 /nfs/dbraw/zinc/13/15/17/573131517.db2.gz WUVOSQHOBJBHTC-RXMQYKEDSA-N -1 0 181.128 0.036 10 0 ACAERM CCC[C@H]1C(=O)OC[C@@H]1C(=O)[O-] 238281440 573131665 /nfs/dbraw/zinc/13/16/65/573131665.db2.gz IGBQUOAXZCSVFG-RITPCOANSA-N -1 0 172.180 0.660 10 0 ACAERM S=c1[n-]nnn1Cc1cscn1 82626568 573131871 /nfs/dbraw/zinc/13/18/71/573131871.db2.gz RFFGKBOXHDFZAA-UHFFFAOYSA-N -1 0 199.264 0.467 10 0 ACAERM CC[C@H](CO)c1n[n-]c(=S)o1 259340050 573131962 /nfs/dbraw/zinc/13/19/62/573131962.db2.gz XXWXFDUXUXUXKQ-SCSAIBSYSA-N -1 0 174.225 0.844 10 0 ACAERM O=C([O-])[C@@]1(O)CCCc2c[nH]cc21 74302794 573132337 /nfs/dbraw/zinc/13/23/37/573132337.db2.gz RKYUECZAOWPVNU-SECBINFHSA-N -1 0 181.191 0.623 10 0 ACAERM O=C([O-])c1cn2c(n1)C[C@@H](F)CC2 257951982 573132423 /nfs/dbraw/zinc/13/24/23/573132423.db2.gz WKHHFNQBTQDYNJ-YFKPBYRVSA-N -1 0 184.170 0.866 10 0 ACAERM O=C([O-])c1cn2c(n1)C[C@H](F)CC2 257951979 573132451 /nfs/dbraw/zinc/13/24/51/573132451.db2.gz WKHHFNQBTQDYNJ-RXMQYKEDSA-N -1 0 184.170 0.866 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])NC(N)=O 128806565 573132682 /nfs/dbraw/zinc/13/26/82/573132682.db2.gz XKEGYPXXZJDPGV-RXMQYKEDSA-N -1 0 174.200 0.154 10 0 ACAERM CC(C)S(=O)(=O)[C@H]1C[C@@H]1C(=O)[O-] 259339328 573132685 /nfs/dbraw/zinc/13/26/85/573132685.db2.gz XQTPWIXKGHYUBB-WDSKDSINSA-N -1 0 192.236 0.283 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])NC(N)=O 128806745 573132862 /nfs/dbraw/zinc/13/28/62/573132862.db2.gz XKEGYPXXZJDPGV-YFKPBYRVSA-N -1 0 174.200 0.154 10 0 ACAERM Cn1nc(C(=O)[O-])c(C(F)(F)F)n1 114877216 573132963 /nfs/dbraw/zinc/13/29/63/573132963.db2.gz JBCVZJOTIVKNSZ-UHFFFAOYSA-N -1 0 195.100 0.532 10 0 ACAERM Cc1cc(NC(=O)CC(=O)[O-])n[nH]1 82617820 573132994 /nfs/dbraw/zinc/13/29/94/573132994.db2.gz FNEFSFPTNWYBLT-UHFFFAOYSA-N -1 0 183.167 0.131 10 0 ACAERM CC[C@H](Nc1ccnc(=O)[nH]1)C(=O)[O-] 238299173 573133420 /nfs/dbraw/zinc/13/34/20/573133420.db2.gz HKQKXDKTYPIDMD-YFKPBYRVSA-N -1 0 197.194 0.045 10 0 ACAERM CC[C@@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)[O-] 238284517 573133477 /nfs/dbraw/zinc/13/34/77/573133477.db2.gz JWRBSIRNURYOHX-NGJCXOISSA-N -1 0 171.196 0.232 10 0 ACAERM CC[C@@]12C[C@]1(C(=O)[O-])COC2=O 238284266 573133766 /nfs/dbraw/zinc/13/37/66/573133766.db2.gz WDLSQVUUBKBWBC-JGVFFNPUSA-N -1 0 170.164 0.414 10 0 ACAERM CNC(=O)N[C@H](CC(=O)[O-])C(C)C 128807451 573133771 /nfs/dbraw/zinc/13/37/71/573133771.db2.gz QFDQLCKYGDHGDL-ZCFIWIBFSA-N -1 0 188.227 0.415 10 0 ACAERM CCn1nc(CN(C)C)cc1C(=O)[O-] 257952274 573133833 /nfs/dbraw/zinc/13/38/33/573133833.db2.gz SHXXTGVZZOSJTQ-UHFFFAOYSA-N -1 0 197.238 0.663 10 0 ACAERM CCC1=C(C(=O)[O-])NC(=O)[C@H]1CC 238298900 573133893 /nfs/dbraw/zinc/13/38/93/573133893.db2.gz FAOYGTWXCXNZMF-LURJTMIESA-N -1 0 183.207 0.891 10 0 ACAERM O=C([O-])[C@H](CC1CC1)n1cc[nH]c1=O 308502337 573133961 /nfs/dbraw/zinc/13/39/61/573133961.db2.gz XDGVRPBGVMMKSB-ZETCQYMHSA-N -1 0 196.206 0.602 10 0 ACAERM O=C([O-])c1cc(CCO)c(O)cc1O 257951784 573134336 /nfs/dbraw/zinc/13/43/36/573134336.db2.gz BCBJARGNOHGWGK-UHFFFAOYSA-N -1 0 198.174 0.331 10 0 ACAERM O=C([O-])C=CNNCc1ccccc1 308280383 573134533 /nfs/dbraw/zinc/13/45/33/573134533.db2.gz XPIAICMURCRVPN-SREVYHEPSA-N -1 0 192.218 0.879 10 0 ACAERM O=C([O-])/C=C/C1(c2ccc[nH]2)COC1 259338387 573134623 /nfs/dbraw/zinc/13/46/23/573134623.db2.gz SRFBCHIMRPVICZ-ONEGZZNKSA-N -1 0 193.202 0.924 10 0 ACAERM CCC1=C(C(=O)[O-])NC(=O)[C@@H]1CC 238284410 573134665 /nfs/dbraw/zinc/13/46/65/573134665.db2.gz FAOYGTWXCXNZMF-ZCFIWIBFSA-N -1 0 183.207 0.891 10 0 ACAERM CC(C)S(=O)(=O)[C@@H]1C[C@H]1C(=O)[O-] 259339323 573134735 /nfs/dbraw/zinc/13/47/35/573134735.db2.gz XQTPWIXKGHYUBB-PHDIDXHHSA-N -1 0 192.236 0.283 10 0 ACAERM CC(C)S(=O)(=O)[C@@H]1C[C@@H]1C(=O)[O-] 259339320 573134759 /nfs/dbraw/zinc/13/47/59/573134759.db2.gz XQTPWIXKGHYUBB-NTSWFWBYSA-N -1 0 192.236 0.283 10 0 ACAERM CCc1nnn(C2CC2)c1C(=O)[O-] 257951908 573135249 /nfs/dbraw/zinc/13/52/49/573135249.db2.gz WJDCJYKGWNMRGR-UHFFFAOYSA-N -1 0 181.195 0.874 10 0 ACAERM CC(C)c1nc(N)c(N)c(=O)[nH]1 104661106 573135499 /nfs/dbraw/zinc/13/54/99/573135499.db2.gz IJLVNMMEVNOQCL-UHFFFAOYSA-N -1 0 168.200 0.470 10 0 in-vitro ACAERM NC1=C(CC(=O)[O-])CCC1 104659312 573135523 /nfs/dbraw/zinc/13/55/23/573135523.db2.gz URTIYGIPFDUYST-UHFFFAOYSA-N -1 0 141.170 0.858 10 0 ACAERM O=C([O-])/C=C\c1ccncc1CCO 308277632 573135347 /nfs/dbraw/zinc/13/53/47/573135347.db2.gz RHSPIZKXVVHIAT-UPHRSURJSA-N -1 0 193.202 0.714 10 0 ACAERM CCc1ncc([O-])c2c1C(=O)NC2=O 238284563 573135615 /nfs/dbraw/zinc/13/56/15/573135615.db2.gz JLUPDDOPPXEWMZ-UHFFFAOYSA-N -1 0 192.174 0.233 10 0 ACAERM Cc1ccc(C(=O)CN)cc1C(=O)[O-] 257951722 573135681 /nfs/dbraw/zinc/13/56/81/573135681.db2.gz AYTAUNHSLKPHJA-UHFFFAOYSA-N -1 0 193.202 0.835 10 0 ACAERM O=C([O-])CN1Cc2ccccc2CN1 257952065 573135753 /nfs/dbraw/zinc/13/57/53/573135753.db2.gz FSRLRUXWPHOKMP-UHFFFAOYSA-N -1 0 192.218 0.591 10 0 ACAERM CNC(=O)N[C@@H](CC(=O)[O-])C(C)C 128807680 573136003 /nfs/dbraw/zinc/13/60/03/573136003.db2.gz QFDQLCKYGDHGDL-LURJTMIESA-N -1 0 188.227 0.415 10 0 ACAERM O=c1o[nH]c2c([O-])cccc12 258536076 573136345 /nfs/dbraw/zinc/13/63/45/573136345.db2.gz NZJGRLNTIZJJTM-UHFFFAOYSA-N -1 0 151.121 0.827 10 0 ACAERM O=C([O-])[C@H]1CCN(CC2CC2)C1=O 257956371 573136470 /nfs/dbraw/zinc/13/64/70/573136470.db2.gz WVOQORTYPOAVFR-ZETCQYMHSA-N -1 0 183.207 0.330 10 0 ACAERM [NH3+][C@@H](CC(=O)[O-])c1ccncc1F 104660223 573136507 /nfs/dbraw/zinc/13/65/07/573136507.db2.gz UEQSUTRPAVUEOL-ZETCQYMHSA-N -1 0 184.170 0.695 10 0 ACAERM Cc1ccc(N)c(=O)n1[C@H](C)C(=O)[O-] 114901127 573136514 /nfs/dbraw/zinc/13/65/14/573136514.db2.gz FZLNPKIPGUWAAM-ZCFIWIBFSA-N -1 0 196.206 0.385 10 0 ACAERM [NH3+][C@H](CC(=O)[O-])c1ncccc1F 104659550 573136581 /nfs/dbraw/zinc/13/65/81/573136581.db2.gz XYOZBWHXDKTWGO-ZCFIWIBFSA-N -1 0 184.170 0.695 10 0 ACAERM O=C([O-])c1cnnc2c1CCC2 257955971 573136622 /nfs/dbraw/zinc/13/66/22/573136622.db2.gz GGERXVAHTOTQEH-UHFFFAOYSA-N -1 0 164.164 0.664 10 0 ACAERM [NH3+][C@@H](CC(=O)[O-])c1cncc(O)c1 104661121 573136659 /nfs/dbraw/zinc/13/66/59/573136659.db2.gz MWYRLHZTFDZYAN-ZETCQYMHSA-N -1 0 182.179 0.262 10 0 ACAERM N[C@](C(=O)[O-])(C(F)F)C1CCC1 257956516 573136666 /nfs/dbraw/zinc/13/66/66/573136666.db2.gz WYBUWOCZJYNPNZ-ZETCQYMHSA-N -1 0 179.166 0.834 10 0 ACAERM [NH3+][C@H](CC(=O)[O-])c1cncc(O)c1 104659512 573136773 /nfs/dbraw/zinc/13/67/73/573136773.db2.gz MWYRLHZTFDZYAN-SSDOTTSWSA-N -1 0 182.179 0.262 10 0 ACAERM CCn1cc(C(=O)[O-])nc1OC 257956769 573136837 /nfs/dbraw/zinc/13/68/37/573136837.db2.gz XTMRUJMGVLTKIQ-UHFFFAOYSA-N -1 0 170.168 0.610 10 0 ACAERM [NH3+][C@@H](C(=O)[O-])c1ccncc1F 104660213 573137455 /nfs/dbraw/zinc/13/74/55/573137455.db2.gz TZMZCTRBBAYAIN-ZCFIWIBFSA-N -1 0 170.143 0.305 10 0 ACAERM CCc1nc(CC(=O)[O-])[nH]c1C 258535974 573137466 /nfs/dbraw/zinc/13/74/66/573137466.db2.gz NYHUMGQMBATIJT-UHFFFAOYSA-N -1 0 168.196 0.908 10 0 ACAERM O=Cc1ccc(F)cc1[C@H](O)C(=O)[O-] 257956027 573138403 /nfs/dbraw/zinc/13/84/03/573138403.db2.gz BKNWHGYNKUYAJM-QMMMGPOBSA-N -1 0 198.149 0.756 10 0 ACAERM C[C@H]([NH3+])c1ccc(C(=O)[O-])cn1 104662663 573138434 /nfs/dbraw/zinc/13/84/34/573138434.db2.gz KHHMEPIHVFTLPS-YFKPBYRVSA-N -1 0 166.180 0.800 10 0 ACAERM COc1nnc(CCC(=O)[O-])c(C)n1 107187378 573138666 /nfs/dbraw/zinc/13/86/66/573138666.db2.gz KBXBIKMYTCNGHG-UHFFFAOYSA-N -1 0 197.194 0.206 10 0 ACAERM Cc1cnc(N)c([C@H]([NH3+])C(=O)[O-])c1 104661206 573138673 /nfs/dbraw/zinc/13/86/73/573138673.db2.gz HEWMTEWNGWDRKI-LURJTMIESA-N -1 0 181.195 0.057 10 0 ACAERM CC(C)Cc1cn(CC(=O)[O-])nn1 258480267 573138717 /nfs/dbraw/zinc/13/87/17/573138717.db2.gz BKDZIMWOBBLYBO-UHFFFAOYSA-N -1 0 183.211 0.561 10 0 ACAERM CN1N=C[C@@H]2CCC[C@@H](C(=O)[O-])[C@@H]21 257730910 573139090 /nfs/dbraw/zinc/13/90/90/573139090.db2.gz PHKSTTKOTCBNPE-XLPZGREQSA-N -1 0 182.223 0.787 10 0 ACAERM CN1N=C[C@@H]2CCC[C@@H](C(=O)[O-])[C@H]21 257730909 573139256 /nfs/dbraw/zinc/13/92/56/573139256.db2.gz PHKSTTKOTCBNPE-RNJXMRFFSA-N -1 0 182.223 0.787 10 0 ACAERM COc1ncc(C[C@@H](C)C(=O)[O-])nn1 107187349 573139268 /nfs/dbraw/zinc/13/92/68/573139268.db2.gz DHPRNVQWLFLFFN-RXMQYKEDSA-N -1 0 197.194 0.143 10 0 ACAERM O=Cc1ccc(F)cc1[C@@H](O)C(=O)[O-] 257956022 573139625 /nfs/dbraw/zinc/13/96/25/573139625.db2.gz BKNWHGYNKUYAJM-MRVPVSSYSA-N -1 0 198.149 0.756 10 0 ACAERM CCO[C@H]1OCCC[C@H]1C(=O)[O-] 238299329 573139690 /nfs/dbraw/zinc/13/96/90/573139690.db2.gz BUJIWALUXLJFIY-XPUUQOCRSA-N -1 0 174.196 0.860 10 0 ACAERM CC[C@H](C)c1c([O-])n(C)c(=O)[nH]c1=O 238299768 573139814 /nfs/dbraw/zinc/13/98/14/573139814.db2.gz BYDHBULCHWQWPU-NTSWFWBYSA-N -1 0 198.222 0.357 10 0 ACAERM [NH3+][C@H](CC(=O)[O-])c1ccncc1F 104660219 573139843 /nfs/dbraw/zinc/13/98/43/573139843.db2.gz UEQSUTRPAVUEOL-SSDOTTSWSA-N -1 0 184.170 0.695 10 0 ACAERM CCOC(=O)Nc1cnc(C)[nH]c1=O 238289631 573139935 /nfs/dbraw/zinc/13/99/35/573139935.db2.gz VAWXJUMBDSISEV-UHFFFAOYSA-N -1 0 197.194 0.647 10 0 ACAERM Cc1[n-]n(C(C)C)c(=O)c1CO 257954950 573139973 /nfs/dbraw/zinc/13/99/73/573139973.db2.gz SEUPKUAJVRUCST-UHFFFAOYSA-N -1 0 170.212 0.970 10 0 ACAERM O=C([O-])[C@@H]1CCN(CC2CC2)C1=O 257956364 573140049 /nfs/dbraw/zinc/14/00/49/573140049.db2.gz WVOQORTYPOAVFR-SSDOTTSWSA-N -1 0 183.207 0.330 10 0 ACAERM Cc1cnc(N)c([C@@H]([NH3+])C(=O)[O-])c1 104661209 573140156 /nfs/dbraw/zinc/14/01/56/573140156.db2.gz HEWMTEWNGWDRKI-ZCFIWIBFSA-N -1 0 181.195 0.057 10 0 ACAERM COc1nc(C(C)=O)[n-]c(=O)c1C 257953430 573140269 /nfs/dbraw/zinc/14/02/69/573140269.db2.gz WLCLWBYUDURVSM-UHFFFAOYSA-N -1 0 182.179 0.702 10 0 ACAERM CCOC(=O)c1c(C)nc(C)[nH]c1=O 238299417 573140301 /nfs/dbraw/zinc/14/03/01/573140301.db2.gz IWXGTBAAQXYOTG-UHFFFAOYSA-N -1 0 196.206 0.563 10 0 ACAERM CC[C@@H]1OC(=O)C[C@@H]1CC(=O)[O-] 238289493 573140408 /nfs/dbraw/zinc/14/04/08/573140408.db2.gz FKICDULQKXOIEY-WDSKDSINSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])c1ccc([C@H]2CC[NH2+]2)nc1 104662683 573140459 /nfs/dbraw/zinc/14/04/59/573140459.db2.gz UXOMUOLRFHVSGN-MRVPVSSYSA-N -1 0 178.191 0.814 10 0 ACAERM N[C@@](C(=O)[O-])(C(F)F)C1CCC1 257956515 573140794 /nfs/dbraw/zinc/14/07/94/573140794.db2.gz WYBUWOCZJYNPNZ-SSDOTTSWSA-N -1 0 179.166 0.834 10 0 ACAERM O=C([O-])/C=C(\CO)Cc1ccccn1 308276839 573140682 /nfs/dbraw/zinc/14/06/82/573140682.db2.gz PACLSCKBIOLJJM-VURMDHGXSA-N -1 0 193.202 0.627 10 0 ACAERM CC[C@@H]1OC(=O)C[C@H]1CC(=O)[O-] 238289551 573140966 /nfs/dbraw/zinc/14/09/66/573140966.db2.gz FKICDULQKXOIEY-RITPCOANSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])[C@H]1CC2(CC2)C[C@H]1CO 258550240 573141140 /nfs/dbraw/zinc/14/11/40/573141140.db2.gz PHDDLXHZKUIGTE-BQBZGAKWSA-N -1 0 170.208 0.870 10 0 ACAERM CCO[C@H]1OC[C@@H]2[C@@H](C(=O)[O-])C[C@H]12 238299592 573141320 /nfs/dbraw/zinc/14/13/20/573141320.db2.gz BDIPLYNFNYHDCH-LKHWLPBLSA-N -1 0 186.207 0.716 10 0 ACAERM CCO[C@H]1OCCC[C@@H]1C(=O)[O-] 238299273 573141355 /nfs/dbraw/zinc/14/13/55/573141355.db2.gz BUJIWALUXLJFIY-SVRRBLITSA-N -1 0 174.196 0.860 10 0 ACAERM O=C([O-])/C=C\CN1CCC(F)(F)C1 313310361 573141603 /nfs/dbraw/zinc/14/16/03/573141603.db2.gz XEHBTPAYBSRDAN-UPHRSURJSA-N -1 0 191.177 0.968 10 0 ACAERM Cc1ccnc(-c2noc(=NN)[n-]2)c1 82643889 573141796 /nfs/dbraw/zinc/14/17/96/573141796.db2.gz FSCPWQLFUQXKFJ-UHFFFAOYSA-N -1 0 191.194 0.726 10 0 ACAERM CC[C@@](N)(C(=O)[O-])C(C)(F)F 258548579 573141809 /nfs/dbraw/zinc/14/18/09/573141809.db2.gz PFYPROKOUYJFHN-ZCFIWIBFSA-N -1 0 167.155 0.834 10 0 ACAERM O=C([O-])COc1cnc(Cl)nc1 258550292 573142130 /nfs/dbraw/zinc/14/21/30/573142130.db2.gz ONHNYZMKRUCYSZ-UHFFFAOYSA-N -1 0 188.570 0.593 10 0 ACAERM CC(C)[C@@](C)(CON)C(=O)[O-] 258537458 573142144 /nfs/dbraw/zinc/14/21/44/573142144.db2.gz OBHSOGUKLOBRGW-SSDOTTSWSA-N -1 0 161.201 0.624 10 0 ACAERM CO[N-]C(=O)COC(=O)CC(C)C 308503179 573142170 /nfs/dbraw/zinc/14/21/70/573142170.db2.gz XXWCDOXIJCBBIR-UHFFFAOYSA-N -1 0 189.211 0.253 10 0 ACAERM C[C@H](F)C1(C(=O)[O-])COC1 258537711 573142249 /nfs/dbraw/zinc/14/22/49/573142249.db2.gz OEZYNBJDLXTIIE-BYPYZUCNSA-N -1 0 148.133 0.446 10 0 ACAERM O=C([O-])[C@@H]1CC2(CC2)C[C@@H]1CO 258550255 573142534 /nfs/dbraw/zinc/14/25/34/573142534.db2.gz PHDDLXHZKUIGTE-RNFRBKRXSA-N -1 0 170.208 0.870 10 0 ACAERM COC1(CC(=O)[O-])CSC1 258545632 573142606 /nfs/dbraw/zinc/14/26/06/573142606.db2.gz OWVHTXCNDODKPM-UHFFFAOYSA-N -1 0 162.210 0.593 10 0 ACAERM O=C([O-])C=Cc1ncnc2[nH]cnc12 308281450 573142706 /nfs/dbraw/zinc/14/27/06/573142706.db2.gz ZJFHKROPZBZOOL-UPHRSURJSA-N -1 0 190.162 0.451 10 0 ACAERM O=C([O-])CC(=O)NC[C@@H]1C[C@@H]1C1CC1 308503723 573142967 /nfs/dbraw/zinc/14/29/67/573142967.db2.gz HSNKBXSEHYDHIC-JGVFFNPUSA-N -1 0 197.234 0.623 10 0 ACAERM Cn1[n-]c2c(c1=O)CCOC2 258547994 573143097 /nfs/dbraw/zinc/14/30/97/573143097.db2.gz PBVYANVJFGSQMS-UHFFFAOYSA-N -1 0 154.169 0.198 10 0 ACAERM C[C@H]1CCN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])C1 40718438 573143130 /nfs/dbraw/zinc/14/31/30/573143130.db2.gz HEQIKFXXRHQDJZ-FXQIFTODSA-N -1 0 197.234 0.576 10 0 ACAERM Cn1c(C(=O)[O-])cc2cn[nH]c21 258548088 573143332 /nfs/dbraw/zinc/14/33/32/573143332.db2.gz PDAAQBIUVVOFGQ-UHFFFAOYSA-N -1 0 165.152 0.600 10 0 ACAERM O=C([O-])CC(=O)NC[C@H]1C[C@H]1C1CC1 308503724 573143412 /nfs/dbraw/zinc/14/34/12/573143412.db2.gz HSNKBXSEHYDHIC-SFYZADRCSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])[C@@H]1CC2(CC2)C[C@H]1CO 258550248 573143470 /nfs/dbraw/zinc/14/34/70/573143470.db2.gz PHDDLXHZKUIGTE-NKWVEPMBSA-N -1 0 170.208 0.870 10 0 ACAERM O=C([O-])CC(=O)NC[C@H]1C[C@@H]1C1CC1 308503722 573143472 /nfs/dbraw/zinc/14/34/72/573143472.db2.gz HSNKBXSEHYDHIC-HTQZYQBOSA-N -1 0 197.234 0.623 10 0 ACAERM CCn1c(CC(=O)[O-])cc(C)cc1=O 238290357 573143613 /nfs/dbraw/zinc/14/36/13/573143613.db2.gz HDPWOLMRXOUVLE-UHFFFAOYSA-N -1 0 195.218 0.804 10 0 ACAERM Nc1cc([C@@H](O)C(=O)[O-])ccc1F 259343671 573143628 /nfs/dbraw/zinc/14/36/28/573143628.db2.gz HIBYIRNYHSUCKH-SSDOTTSWSA-N -1 0 185.154 0.526 10 0 ACAERM [O-]c1c[nH]nc1Br 258550046 573144412 /nfs/dbraw/zinc/14/44/12/573144412.db2.gz OLKGIOARPAISFT-UHFFFAOYSA-N -1 0 162.974 0.878 10 0 ACAERM Nc1nc(C(=O)[O-])nc2ccccc12 82663987 573143754 /nfs/dbraw/zinc/14/37/54/573143754.db2.gz ARJPJJNBRIGHMN-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM O=C([O-])[C@H]1COc2cc(O)ccc2N1 259346512 573143922 /nfs/dbraw/zinc/14/39/22/573143922.db2.gz GCACLMGXTVHERP-SSDOTTSWSA-N -1 0 195.174 0.650 10 0 ACAERM O=C([O-])CCNc1nc(C2CC2)no1 107187332 573143992 /nfs/dbraw/zinc/14/39/92/573143992.db2.gz UQBPJNCTUGYLOD-UHFFFAOYSA-N -1 0 197.194 0.834 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715251031 573144028 /nfs/dbraw/zinc/14/40/28/573144028.db2.gz YPIAIALCUCBHEG-KVPKETBZSA-N -1 0 197.234 0.479 10 0 ACAERM CC[C@](N)(C(=O)[O-])C(C)(F)F 258548576 573144134 /nfs/dbraw/zinc/14/41/34/573144134.db2.gz PFYPROKOUYJFHN-LURJTMIESA-N -1 0 167.155 0.834 10 0 ACAERM O=C([O-])[C@H]1CC2(CC2)C[C@@H]1CO 258550262 573144161 /nfs/dbraw/zinc/14/41/61/573144161.db2.gz PHDDLXHZKUIGTE-RQJHMYQMSA-N -1 0 170.208 0.870 10 0 ACAERM O=C([O-])c1cnc(OC(F)F)cn1 114986206 573144248 /nfs/dbraw/zinc/14/42/48/573144248.db2.gz ZOPAAVWYROLCAA-UHFFFAOYSA-N -1 0 190.105 0.776 10 0 ACAERM O=C([O-])[C@H]1CCCC(=O)N1C1CC1 259342898 573144290 /nfs/dbraw/zinc/14/42/90/573144290.db2.gz YDLGTULLPZOBHV-SSDOTTSWSA-N -1 0 183.207 0.615 10 0 ACAERM CC(C)[C@](C)(CON)C(=O)[O-] 258537460 573144305 /nfs/dbraw/zinc/14/43/05/573144305.db2.gz OBHSOGUKLOBRGW-ZETCQYMHSA-N -1 0 161.201 0.624 10 0 ACAERM O=C([O-])CC[C@H]1CCN2C[C@H]1OC2=O 114989440 573144684 /nfs/dbraw/zinc/14/46/84/573144684.db2.gz AYTMOBJYQWFJBH-NKWVEPMBSA-N -1 0 199.206 0.692 10 0 ACAERM CC(C)(CC(=O)N1CC=CC1)C(=O)[O-] 308503257 573145124 /nfs/dbraw/zinc/14/51/24/573145124.db2.gz BSPXNYKWUFOAIU-UHFFFAOYSA-N -1 0 197.234 0.886 10 0 ACAERM CC(=O)[C@H]1CCCCN1[C@@H](C)C(=O)[O-] 82647226 573145475 /nfs/dbraw/zinc/14/54/75/573145475.db2.gz SSQWZUBBGUTSHA-IONNQARKSA-N -1 0 199.250 0.903 10 0 ACAERM CCOC(=O)Cc1c([O-])cnn1C 259602340 573145511 /nfs/dbraw/zinc/14/55/11/573145511.db2.gz CZCWRPLWQVLDDN-UHFFFAOYSA-N -1 0 184.195 0.231 10 0 ACAERM O=C([O-])[C@@H]1CCCC(=O)N1C1CC1 259342899 573145635 /nfs/dbraw/zinc/14/56/35/573145635.db2.gz YDLGTULLPZOBHV-ZETCQYMHSA-N -1 0 183.207 0.615 10 0 ACAERM O=C([O-])[C@@H]1COc2cc(O)ccc2N1 259346514 573145926 /nfs/dbraw/zinc/14/59/26/573145926.db2.gz GCACLMGXTVHERP-ZETCQYMHSA-N -1 0 195.174 0.650 10 0 ACAERM CCC1=CC=C(C(=O)[O-])[C@@H](O)[C@@H]1O 206231172 573146127 /nfs/dbraw/zinc/14/61/27/573146127.db2.gz NWQJGTBITXXDED-HTQZYQBOSA-N -1 0 184.191 0.069 10 0 ACAERM COc1c(C)ncnc1NCC(=O)[O-] 107187335 573146137 /nfs/dbraw/zinc/14/61/37/573146137.db2.gz KOWOJFAJBUGZKX-UHFFFAOYSA-N -1 0 197.194 0.290 10 0 ACAERM O=C([O-])CC[C@@H]1CCN2C[C@H]1OC2=O 114989438 573146391 /nfs/dbraw/zinc/14/63/91/573146391.db2.gz AYTMOBJYQWFJBH-RNFRBKRXSA-N -1 0 199.206 0.692 10 0 ACAERM CCC1=CC=C(C(=O)[O-])[C@H](O)[C@H]1O 206231197 573146429 /nfs/dbraw/zinc/14/64/29/573146429.db2.gz NWQJGTBITXXDED-YUMQZZPRSA-N -1 0 184.191 0.069 10 0 ACAERM C[C@H](C(=O)[O-])c1ccc[n+]([O-])c1 258481815 573147158 /nfs/dbraw/zinc/14/71/58/573147158.db2.gz JEPPWFCKNQOVJL-LURJTMIESA-N -1 0 167.164 0.508 10 0 ACAERM CCS[C@@](C)(CO)C(=O)[O-] 238290089 573147444 /nfs/dbraw/zinc/14/74/44/573147444.db2.gz BIOCDRHMAVQWGT-LURJTMIESA-N -1 0 164.226 0.575 10 0 ACAERM O=C1C[C@@H](C(F)(F)F)O[N-]1 258552586 573147502 /nfs/dbraw/zinc/14/75/02/573147502.db2.gz PNVAEKKGEIHKKV-REOHCLBHSA-N -1 0 155.075 0.369 10 0 ACAERM CC(C)C(=O)C=C([O-])c1cn(C)nn1 379489390 573147586 /nfs/dbraw/zinc/14/75/86/573147586.db2.gz NKSKBLZCQZAQNA-UHFFFAOYSA-N -1 0 195.222 0.613 10 0 ACAERM O=C([O-])C[C@@H]1CCN2C[C@H]1OC2=O 114993950 573147802 /nfs/dbraw/zinc/14/78/02/573147802.db2.gz SIRALSXDSRQQMW-NTSWFWBYSA-N -1 0 185.179 0.302 10 0 ACAERM Nc1cc([C@H](O)C(=O)[O-])ccc1F 259343674 573148026 /nfs/dbraw/zinc/14/80/26/573148026.db2.gz HIBYIRNYHSUCKH-ZETCQYMHSA-N -1 0 185.154 0.526 10 0 ACAERM O=C([O-])[C@@H](CCO)Oc1ccccn1 308505146 573148431 /nfs/dbraw/zinc/14/84/31/573148431.db2.gz IIIICFGRPJQXMD-SSDOTTSWSA-N -1 0 197.190 0.296 10 0 ACAERM CC(=O)[C@H]1CCCCN1[C@H](C)C(=O)[O-] 82647227 573148455 /nfs/dbraw/zinc/14/84/55/573148455.db2.gz SSQWZUBBGUTSHA-VXNVDRBHSA-N -1 0 199.250 0.903 10 0 ACAERM O=C([O-])C[C@H]1CCN2C[C@H]1OC2=O 114993951 573148664 /nfs/dbraw/zinc/14/86/64/573148664.db2.gz SIRALSXDSRQQMW-PHDIDXHHSA-N -1 0 185.179 0.302 10 0 ACAERM COC(=O)c1conc1C(=O)[O-] 258552490 573148817 /nfs/dbraw/zinc/14/88/17/573148817.db2.gz PLPKXZOSXBQEGW-UHFFFAOYSA-N -1 0 171.108 0.159 10 0 ACAERM CN1C(=O)OCC[C@H]1CCC(=O)[O-] 259343429 573148832 /nfs/dbraw/zinc/14/88/32/573148832.db2.gz OBPBYWQBEPBSRQ-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM C[C@@H](F)C1(C(=O)[O-])COC1 258539037 573148839 /nfs/dbraw/zinc/14/88/39/573148839.db2.gz OEZYNBJDLXTIIE-SCSAIBSYSA-N -1 0 148.133 0.446 10 0 ACAERM CN1C(=O)OCC[C@@H]1CCC(=O)[O-] 259343427 573148924 /nfs/dbraw/zinc/14/89/24/573148924.db2.gz OBPBYWQBEPBSRQ-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM O=C1C[C@H](C(F)(F)F)O[N-]1 258552590 573148954 /nfs/dbraw/zinc/14/89/54/573148954.db2.gz PNVAEKKGEIHKKV-UWTATZPHSA-N -1 0 155.075 0.369 10 0 ACAERM CCC[C@@](C)(CON)C(=O)[O-] 258539156 573148989 /nfs/dbraw/zinc/14/89/89/573148989.db2.gz OGRXFRONJAADKI-ZETCQYMHSA-N -1 0 161.201 0.768 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccc[n+]([O-])c1 258481825 573149148 /nfs/dbraw/zinc/14/91/48/573149148.db2.gz JEPPWFCKNQOVJL-ZCFIWIBFSA-N -1 0 167.164 0.508 10 0 ACAERM O=C([O-])CN1CC2(CC2)OC1=O 258550880 573149444 /nfs/dbraw/zinc/14/94/44/573149444.db2.gz PJCWUMOBCHFBHJ-UHFFFAOYSA-N -1 0 171.152 0.056 10 0 ACAERM CC[C@@](C)(Cl)[C@H]([NH3+])C(=O)[O-] 238291995 573149456 /nfs/dbraw/zinc/14/94/56/573149456.db2.gz LFXZIUVCPKLQNW-INEUFUBQSA-N -1 0 165.620 0.806 10 0 ACAERM CCO[N-]C(=O)[C@@H](CO)C(C)(C)C 308288216 573149827 /nfs/dbraw/zinc/14/98/27/573149827.db2.gz BUZSTZHOTHQXFW-SSDOTTSWSA-N -1 0 189.255 0.709 10 0 ACAERM CC[C@@H](NC(C)=O)[P@@](=O)([O-])O 238299800 573149997 /nfs/dbraw/zinc/14/99/97/573149997.db2.gz WUVOSQHOBJBHTC-YFKPBYRVSA-N -1 0 181.128 0.036 10 0 ACAERM Cc1[nH]c(=O)c(N)cc1C(=O)[O-] 258552555 573150092 /nfs/dbraw/zinc/15/00/92/573150092.db2.gz PNGYDHJGMPRXLN-UHFFFAOYSA-N -1 0 168.152 0.376 10 0 ACAERM CCC[C@](C)(CON)C(=O)[O-] 258539152 573150098 /nfs/dbraw/zinc/15/00/98/573150098.db2.gz OGRXFRONJAADKI-SSDOTTSWSA-N -1 0 161.201 0.768 10 0 ACAERM O=C([O-])c1c(O)cnn1[C@@H]1CCOC1 258539097 573150227 /nfs/dbraw/zinc/15/02/27/573150227.db2.gz NYYMBQNDTRVZNI-RXMQYKEDSA-N -1 0 198.178 0.248 10 0 ACAERM Nc1cccc(N)c1CC(=O)[O-] 114995076 573150238 /nfs/dbraw/zinc/15/02/38/573150238.db2.gz RIOQOSKSHODDLQ-UHFFFAOYSA-N -1 0 166.180 0.478 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]2CN1C(=O)O2 114995553 573150329 /nfs/dbraw/zinc/15/03/29/573150329.db2.gz HVUSYSJEZKZBOF-RFZPGFLSSA-N -1 0 171.152 0.054 10 0 ACAERM O=[S@]([O-])[C@@H](O)c1ccc(O)cc1 115003820 573150370 /nfs/dbraw/zinc/15/03/70/573150370.db2.gz HPCMQBUTIBYUSC-SSDOTTSWSA-N -1 0 188.204 0.605 10 0 ACAERM CCO[N-]C(=O)[C@H](CO)C(C)(C)C 308288219 573150612 /nfs/dbraw/zinc/15/06/12/573150612.db2.gz BUZSTZHOTHQXFW-ZETCQYMHSA-N -1 0 189.255 0.709 10 0 ACAERM Cc1nc(CN(C)C)[n-]c(=O)c1F 85792255 573150752 /nfs/dbraw/zinc/15/07/52/573150752.db2.gz BXSUPYIGUZPDMH-UHFFFAOYSA-N -1 0 185.202 0.691 10 0 ACAERM O=C([O-])c1cnnc(Cl)n1 258550692 573150754 /nfs/dbraw/zinc/15/07/54/573150754.db2.gz PICCKGHSIOGNFW-UHFFFAOYSA-N -1 0 159.532 0.223 10 0 ACAERM Cc1cc([C@@H](N)C(=O)[O-])oc1C 104667923 573151354 /nfs/dbraw/zinc/15/13/54/573151354.db2.gz WMUUIEVLDVMJFR-SSDOTTSWSA-N -1 0 169.180 0.981 10 0 ACAERM Cn1c2c(cc(C(=O)[O-])c1=O)CCC2 82673383 573151467 /nfs/dbraw/zinc/15/14/67/573151467.db2.gz IZWSJHXNMDJVBB-UHFFFAOYSA-N -1 0 193.202 0.572 10 0 ACAERM O=Cc1occc1[O-] 115054411 573152519 /nfs/dbraw/zinc/15/25/19/573152519.db2.gz ZDIZZJCWLCMMCS-UHFFFAOYSA-N -1 0 112.084 0.798 10 0 ACAERM COc1onc(C(=O)[O-])c1C 258552719 573152053 /nfs/dbraw/zinc/15/20/53/573152053.db2.gz PQFDBYOOQCTLPH-UHFFFAOYSA-N -1 0 157.125 0.690 10 0 ACAERM CC/C=C\C(=O)N1CC[C@@H](C(=O)[O-])C1 308505527 573152696 /nfs/dbraw/zinc/15/26/96/573152696.db2.gz IMFMTQXAFLNNEJ-TUUFMJSCSA-N -1 0 197.234 0.886 10 0 ACAERM O=C([O-])c1cc2c([nH]1)C(=O)CC2 115014856 573152821 /nfs/dbraw/zinc/15/28/21/573152821.db2.gz HOCJDKCIZQKRMP-UHFFFAOYSA-N -1 0 165.148 0.842 10 0 ACAERM CC[C@@](C)(Cl)[C@@H]([NH3+])C(=O)[O-] 238291948 573153059 /nfs/dbraw/zinc/15/30/59/573153059.db2.gz LFXZIUVCPKLQNW-UJURSFKZSA-N -1 0 165.620 0.806 10 0 ACAERM CN(N)c1ccccc1C(=O)[O-] 238291895 573153076 /nfs/dbraw/zinc/15/30/76/573153076.db2.gz RFMZXJLBZQRYNI-UHFFFAOYSA-N -1 0 166.180 0.695 10 0 ACAERM Cc1cc(O)c(N)c(C(=O)[O-])c1 115013317 573153331 /nfs/dbraw/zinc/15/33/31/573153331.db2.gz BLFPTTBYQKXXIW-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM [NH3+][C@@H](c1ccc[nH]1)[S@](=O)[O-] 115004369 573155162 /nfs/dbraw/zinc/15/51/62/573155162.db2.gz KVJSIULCUQVITB-RXMQYKEDSA-N -1 0 160.198 0.194 10 0 ACAERM CC1([P@@](C)(=O)[O-])NCCCN1 115060049 573156986 /nfs/dbraw/zinc/15/69/86/573156986.db2.gz XTAQDVLHTANHIF-UHFFFAOYSA-N -1 0 178.172 0.143 10 0 ACAERM CCc1ccc2c(=O)[n-]c(=O)nc-2[nH]1 238291413 573153491 /nfs/dbraw/zinc/15/34/91/573153491.db2.gz MTWCWERLGHXGIY-UHFFFAOYSA-N -1 0 191.190 0.174 10 0 ACAERM Cc1ccc(CCC(=O)[O-])c(=O)[nH]1 82666178 573153670 /nfs/dbraw/zinc/15/36/70/573153670.db2.gz VICASVRKAPACTC-UHFFFAOYSA-N -1 0 181.191 0.701 10 0 ACAERM CC(=O)CC[P@@H](=O)[O-] 115053657 573153706 /nfs/dbraw/zinc/15/37/06/573153706.db2.gz YGUGHRKLYYJAAT-UHFFFAOYSA-N -1 0 136.087 0.433 10 0 ACAERM CC(=O)[C@@H](C)C(=O)[S-] 115024639 573154212 /nfs/dbraw/zinc/15/42/12/573154212.db2.gz CMNIWMBJUDZOQC-GSVOUGTGSA-N -1 0 132.184 0.668 10 0 ACAERM O=C([O-])[C@@H]1C[C@H](F)C[C@@H]1CO 258543863 573154214 /nfs/dbraw/zinc/15/42/14/573154214.db2.gz OQRMVNBGVBLROI-HSUXUTPPSA-N -1 0 162.160 0.428 10 0 ACAERM O=C([O-])c1cnc2n1CCC=C2 257954082 573154665 /nfs/dbraw/zinc/15/46/65/573154665.db2.gz GAWQZMCISJALHL-UHFFFAOYSA-N -1 0 164.164 0.998 10 0 ACAERM CC(=O)[C@H](C)C(=O)[S-] 115024637 573154814 /nfs/dbraw/zinc/15/48/14/573154814.db2.gz CMNIWMBJUDZOQC-VKHMYHEASA-N -1 0 132.184 0.668 10 0 ACAERM CN(C)CC(Cl)(Cl)C(=O)[O-] 238293087 573154884 /nfs/dbraw/zinc/15/48/84/573154884.db2.gz OEJLNZJSMUFLFF-UHFFFAOYSA-N -1 0 186.038 0.807 10 0 ACAERM O=[S@]([O-])[C@H](O)c1ccc(O)cc1 115003822 573154904 /nfs/dbraw/zinc/15/49/04/573154904.db2.gz HPCMQBUTIBYUSC-ZETCQYMHSA-N -1 0 188.204 0.605 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H](F)C[C@H]1CO 258543861 573155451 /nfs/dbraw/zinc/15/54/51/573155451.db2.gz OQRMVNBGVBLROI-HCWXCVPCSA-N -1 0 162.160 0.428 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H](F)C[C@@H]1CO 258543868 573155597 /nfs/dbraw/zinc/15/55/97/573155597.db2.gz OQRMVNBGVBLROI-NGJCXOISSA-N -1 0 162.160 0.428 10 0 ACAERM O=C([O-])[C@@H]1C[C@H](F)C[C@H]1CO 258543866 573155613 /nfs/dbraw/zinc/15/56/13/573155613.db2.gz OQRMVNBGVBLROI-KVQBGUIXSA-N -1 0 162.160 0.428 10 0 ACAERM O=C([O-])/C=C\C=C1COCCOC1 388684721 573155652 /nfs/dbraw/zinc/15/56/52/573155652.db2.gz JKIRMSYBTZMVSF-IWQZZHSRSA-N -1 0 184.191 0.600 10 0 ACAERM C[S@@](=O)Cc1cccc(C(=O)[O-])n1 235724206 573156112 /nfs/dbraw/zinc/15/61/12/573156112.db2.gz IEYPLTGCWOBAJQ-CYBMUJFWSA-N -1 0 199.231 0.658 10 0 ACAERM CN(N=O)c1[n-]c(=O)nc2nc[nH]c12 238293966 573156113 /nfs/dbraw/zinc/15/61/13/573156113.db2.gz YRGKZAPUZZKOQB-UHFFFAOYSA-N -1 0 194.154 0.176 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]2CN1C(=O)O2 114995556 573156230 /nfs/dbraw/zinc/15/62/30/573156230.db2.gz HVUSYSJEZKZBOF-CRCLSJGQSA-N -1 0 171.152 0.054 10 0 ACAERM Cc1cc(C(=O)[O-])nc(CN(C)C)n1 85801892 573156284 /nfs/dbraw/zinc/15/62/84/573156284.db2.gz UWWLCUUMYJITFZ-UHFFFAOYSA-N -1 0 195.222 0.545 10 0 ACAERM Cn1ncc(/C=C/C=C\C(=O)[O-])n1 308288987 573156319 /nfs/dbraw/zinc/15/63/19/573156319.db2.gz CVWGSJPHKDBRSM-HZDAAVBUSA-N -1 0 179.179 0.469 10 0 ACAERM CN1CCCc2c(C(=O)[O-])cnn21 238293439 573156345 /nfs/dbraw/zinc/15/63/45/573156345.db2.gz QRBGJKDWZBFPPL-UHFFFAOYSA-N -1 0 181.195 0.095 10 0 ACAERM CCOC(=O)SCC(=O)[O-] 238293033 573156370 /nfs/dbraw/zinc/15/63/70/573156370.db2.gz DJDSHKSQGQUQGO-UHFFFAOYSA-N -1 0 164.182 0.961 10 0 ACAERM O=C([O-])C[C@H]1CCN2C[C@@H]1OC2=O 114995178 573156794 /nfs/dbraw/zinc/15/67/94/573156794.db2.gz SIRALSXDSRQQMW-RITPCOANSA-N -1 0 185.179 0.302 10 0 ACAERM CC/C=C\C(=O)N1CC[C@H](C(=O)[O-])C1 308505528 573156857 /nfs/dbraw/zinc/15/68/57/573156857.db2.gz IMFMTQXAFLNNEJ-VEMNSZJBSA-N -1 0 197.234 0.886 10 0 ACAERM CC(=O)[C@H](N)c1ccc(C(=O)[O-])o1 104671927 573157665 /nfs/dbraw/zinc/15/76/65/573157665.db2.gz XRCYPLNMGOBBFQ-ZETCQYMHSA-N -1 0 183.163 0.567 10 0 ACAERM CN(C)Cc1nc(=S)o[n-]1 85802206 573157790 /nfs/dbraw/zinc/15/77/90/573157790.db2.gz WMEGBIVMBLFHHA-UHFFFAOYSA-N -1 0 159.214 0.420 10 0 ACAERM Cc1cc([C@H](N)C(=O)[O-])oc1C 104672287 573158186 /nfs/dbraw/zinc/15/81/86/573158186.db2.gz WMUUIEVLDVMJFR-ZETCQYMHSA-N -1 0 169.180 0.981 10 0 ACAERM O=C([O-])[C@@H](c1ccncc1)C1COC1 258482070 573158215 /nfs/dbraw/zinc/15/82/15/573158215.db2.gz BOQKDCKBMMJTEV-VIFPVBQESA-N -1 0 193.202 0.896 10 0 ACAERM Cc1nn2c(c1C(=O)[O-])N(C)CCC2 238294462 573158313 /nfs/dbraw/zinc/15/83/13/573158313.db2.gz VUAWGUKQVHHDBH-UHFFFAOYSA-N -1 0 195.222 0.730 10 0 ACAERM CCc1oc(C(=O)[O-])cc(=O)c1O 238293603 573158604 /nfs/dbraw/zinc/15/86/04/573158604.db2.gz FCIFPXLLVJWSBM-UHFFFAOYSA-N -1 0 184.147 0.606 10 0 ACAERM O=C([O-])[C@H](c1ccncc1)C1COC1 258482067 573158640 /nfs/dbraw/zinc/15/86/40/573158640.db2.gz BOQKDCKBMMJTEV-SECBINFHSA-N -1 0 193.202 0.896 10 0 ACAERM CC(C)(C)Cc1noc(=NN)[n-]1 82674991 573159299 /nfs/dbraw/zinc/15/92/99/573159299.db2.gz WKUAULPUMRWNAS-UHFFFAOYSA-N -1 0 170.216 0.944 10 0 ACAERM CC(=O)[C@@H](N)c1ccc(C(=O)[O-])o1 104671932 573158815 /nfs/dbraw/zinc/15/88/15/573158815.db2.gz XRCYPLNMGOBBFQ-SSDOTTSWSA-N -1 0 183.163 0.567 10 0 ACAERM O=C([O-])[C@@H](O)c1nc2c(o1)CCCC2 258236779 573159121 /nfs/dbraw/zinc/15/91/21/573159121.db2.gz ZZTULSRKJAOUCF-ZETCQYMHSA-N -1 0 197.190 0.671 10 0 ACAERM COCc1cnccc1C(=O)[O-] 115065557 573159175 /nfs/dbraw/zinc/15/91/75/573159175.db2.gz RLPBTVBFNJQDHM-UHFFFAOYSA-N -1 0 167.164 0.926 10 0 ACAERM CC(C)(C(=O)[O-])c1ncc[nH]1 115121321 573159324 /nfs/dbraw/zinc/15/93/24/573159324.db2.gz NPUSYSKUENYRAN-UHFFFAOYSA-N -1 0 154.169 0.772 10 0 ACAERM Cc1nc(C(=O)[O-])c2ccncn12 258560553 573159471 /nfs/dbraw/zinc/15/94/71/573159471.db2.gz IUXAVQKEKPDERA-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM C=C(C(N)=O)c1ccc(C(=O)[O-])cc1 115078886 573159702 /nfs/dbraw/zinc/15/97/02/573159702.db2.gz HYWUIOKXLXNPLF-UHFFFAOYSA-N -1 0 191.186 0.883 10 0 ACAERM CC[C@@H]1OC(=O)N(C)[C@H]1C(=O)[O-] 257958724 573160133 /nfs/dbraw/zinc/16/01/33/573160133.db2.gz DARGKHLCTPBZDM-CRCLSJGQSA-N -1 0 173.168 0.300 10 0 ACAERM O=C([O-])[C@@H](F)[C@H]1CCCO1 258562267 573160146 /nfs/dbraw/zinc/16/01/46/573160146.db2.gz QSBPVHKKYZNZQI-UHNVWZDZSA-N -1 0 148.133 0.588 10 0 ACAERM O=C([O-])[C@H](F)[C@H]1CCCO1 258562265 573160173 /nfs/dbraw/zinc/16/01/73/573160173.db2.gz QSBPVHKKYZNZQI-RFZPGFLSSA-N -1 0 148.133 0.588 10 0 ACAERM CC[C@H]1OC(=O)N(C)[C@H]1C(=O)[O-] 257958726 573160204 /nfs/dbraw/zinc/16/02/04/573160204.db2.gz DARGKHLCTPBZDM-RFZPGFLSSA-N -1 0 173.168 0.300 10 0 ACAERM CC[C@@H]1OC(=O)N(C)[C@@H]1C(=O)[O-] 257958730 573160411 /nfs/dbraw/zinc/16/04/11/573160411.db2.gz DARGKHLCTPBZDM-WHFBIAKZSA-N -1 0 173.168 0.300 10 0 ACAERM O=C([O-])[C@@H](F)[C@@H]1CCCO1 258562269 573160921 /nfs/dbraw/zinc/16/09/21/573160921.db2.gz QSBPVHKKYZNZQI-WHFBIAKZSA-N -1 0 148.133 0.588 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N1CC1CC1 82687461 573160684 /nfs/dbraw/zinc/16/06/84/573160684.db2.gz NRUHSNRGMCJPBV-SSDOTTSWSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@H](O)c1nc2c(o1)CCCC2 258236777 573160901 /nfs/dbraw/zinc/16/09/01/573160901.db2.gz ZZTULSRKJAOUCF-SSDOTTSWSA-N -1 0 197.190 0.671 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)Nn1cccc1 85828163 573161093 /nfs/dbraw/zinc/16/10/93/573161093.db2.gz OSOVJWFFQPCABM-RQJHMYQMSA-N -1 0 194.190 0.279 10 0 ACAERM CC1([C@@H](O)C(=O)[O-])CC1 221217672 573161162 /nfs/dbraw/zinc/16/11/62/573161162.db2.gz ZAXGJBZVWDBGCC-BYPYZUCNSA-N -1 0 130.143 0.232 10 0 ACAERM NNCc1ccc(N)c([S-])c1 259350672 573161690 /nfs/dbraw/zinc/16/16/90/573161690.db2.gz YQTNBKDKOIVGGF-UHFFFAOYSA-N -1 0 169.253 0.521 10 0 ACAERM Cc1coc(NC(=O)C(=O)[O-])n1 123749780 573162162 /nfs/dbraw/zinc/16/21/62/573162162.db2.gz MLSJOOXGGJVTCG-UHFFFAOYSA-N -1 0 170.124 0.006 10 0 ACAERM CC[C@H]1OC(=O)N(C)[C@@H]1C(=O)[O-] 257958729 573162734 /nfs/dbraw/zinc/16/27/34/573162734.db2.gz DARGKHLCTPBZDM-UHNVWZDZSA-N -1 0 173.168 0.300 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)Nn1cccc1 85828164 573162452 /nfs/dbraw/zinc/16/24/52/573162452.db2.gz OSOVJWFFQPCABM-BQBZGAKWSA-N -1 0 194.190 0.279 10 0 ACAERM CC[C@H](CC1OCCO1)C(=O)[O-] 238296853 573162577 /nfs/dbraw/zinc/16/25/77/573162577.db2.gz RDFQBRXNYYIYEM-ZCFIWIBFSA-N -1 0 174.196 0.860 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)Nn1cccc1 85828166 573163096 /nfs/dbraw/zinc/16/30/96/573163096.db2.gz OSOVJWFFQPCABM-RNFRBKRXSA-N -1 0 194.190 0.279 10 0 ACAERM O=C([O-])CN1CC2(CCC2)OC1=O 257954669 573163280 /nfs/dbraw/zinc/16/32/80/573163280.db2.gz WRJGCERRUHNZCF-UHFFFAOYSA-N -1 0 185.179 0.446 10 0 ACAERM O=C(Nn1cccc1)[C@H]1C[C@H]1C(=O)[O-] 85828168 573163436 /nfs/dbraw/zinc/16/34/36/573163436.db2.gz OSOVJWFFQPCABM-NKWVEPMBSA-N -1 0 194.190 0.279 10 0 ACAERM CC[C@H](CCC(=O)[O-])NN 238298080 573163445 /nfs/dbraw/zinc/16/34/45/573163445.db2.gz JLDMNWQWGUKGAE-RXMQYKEDSA-N -1 0 146.190 0.093 10 0 ACAERM CCONCCCC(=O)[O-] 82717574 573163501 /nfs/dbraw/zinc/16/35/01/573163501.db2.gz FPIFWCRHLNQQGR-UHFFFAOYSA-N -1 0 147.174 0.392 10 0 ACAERM CC[C@@H]1[C@H](C)NC(=O)[C@@H]1C(=O)[O-] 238297723 573164300 /nfs/dbraw/zinc/16/43/00/573164300.db2.gz KISRLUFTQPZGST-KVQBGUIXSA-N -1 0 171.196 0.232 10 0 ACAERM CC[C@@H]1[C@H](CC(=O)[O-])CC(=O)N1C 238298074 573164328 /nfs/dbraw/zinc/16/43/28/573164328.db2.gz OXDJPACDXWPCNA-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM O=C1CC[C@@H](C(=O)[O-])C2(CC2)N1 258562140 573164341 /nfs/dbraw/zinc/16/43/41/573164341.db2.gz QPULELYZRUYVAZ-YFKPBYRVSA-N -1 0 169.180 0.130 10 0 ACAERM C[C@H](O[C@@H]1CCCO1)C(=O)[O-] 642856527 573164404 /nfs/dbraw/zinc/16/44/04/573164404.db2.gz XTMVLVFMBRAHFM-NTSWFWBYSA-N -1 0 160.169 0.613 10 0 ACAERM O=C([O-])/C=C/SCCO 82707844 573164723 /nfs/dbraw/zinc/16/47/23/573164723.db2.gz ATECTSUBHORAGM-HNQUOIGGSA-N -1 0 148.183 0.310 10 0 ACAERM CC[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)[O-] 238296445 573164737 /nfs/dbraw/zinc/16/47/37/573164737.db2.gz JWRBSIRNURYOHX-HSUXUTPPSA-N -1 0 171.196 0.232 10 0 ACAERM CCOC(=O)[C@@H](C)NC(=S)[S-] 238297636 573164890 /nfs/dbraw/zinc/16/48/90/573164890.db2.gz GIHKRYCEDFGTEM-SCSAIBSYSA-N -1 0 193.293 0.742 10 0 ACAERM O=C([O-])C1CN(Cc2cscn2)C1 82713741 573165048 /nfs/dbraw/zinc/16/50/48/573165048.db2.gz GTPBROPKDVCAPV-UHFFFAOYSA-N -1 0 198.247 0.660 10 0 ACAERM CN(C)C(=O)C(=O)c1ccccc1[O-] 238296909 573165246 /nfs/dbraw/zinc/16/52/46/573165246.db2.gz MAQQWQOMVYWNFB-UHFFFAOYSA-N -1 0 193.202 0.663 10 0 ACAERM Cc1cc(OCCO)cc(C(=O)[O-])n1 308300629 573165347 /nfs/dbraw/zinc/16/53/47/573165347.db2.gz NPYNIFBXRDCFLT-UHFFFAOYSA-N -1 0 197.190 0.459 10 0 ACAERM O=C([O-])c1ccc(Cn2cnnc2)o1 82730673 573165605 /nfs/dbraw/zinc/16/56/05/573165605.db2.gz MZUOSLMTVLJBMO-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM CN(C)C(=O)C/C=C/C(=O)[O-] 238297338 573165630 /nfs/dbraw/zinc/16/56/30/573165630.db2.gz BOLIXQRZQUVBLX-HWKANZROSA-N -1 0 157.169 0.106 10 0 ACAERM O=C([O-])C1(CCO)CSC1 258564031 573166079 /nfs/dbraw/zinc/16/60/79/573166079.db2.gz QXQJQYZXGCWEPS-UHFFFAOYSA-N -1 0 162.210 0.187 10 0 ACAERM O=C([O-])c1nncc(C2CCC2)n1 257957666 573167069 /nfs/dbraw/zinc/16/70/69/573167069.db2.gz XCEVTNYXLLIWSO-UHFFFAOYSA-N -1 0 179.179 0.837 10 0 ACAERM CONCCCC(=O)[O-] 82717551 573167285 /nfs/dbraw/zinc/16/72/85/573167285.db2.gz WCMURBXSAGDMLB-UHFFFAOYSA-N -1 0 133.147 0.002 10 0 ACAERM O=C([O-])CCOc1cnn(S)c1 258561899 573167495 /nfs/dbraw/zinc/16/74/95/573167495.db2.gz OYVSDOUWDBJUQU-UHFFFAOYSA-N -1 0 188.208 0.430 10 0 ACAERM CCCOc1cnn(CC(=O)[O-])c1 258561926 573167766 /nfs/dbraw/zinc/16/77/66/573167766.db2.gz OZLLSJZBKPOYRY-UHFFFAOYSA-N -1 0 184.195 0.757 10 0 ACAERM CC(C)NC(=O)c1cnc(C=O)[nH]1 115180106 573167801 /nfs/dbraw/zinc/16/78/01/573167801.db2.gz WDFKASFBFIAEEM-UHFFFAOYSA-N -1 0 181.195 0.360 10 0 ACAERM O=C([O-])CNn1cccc1 85830604 573168643 /nfs/dbraw/zinc/16/86/43/573168643.db2.gz PLOAFFHVUUUYGA-UHFFFAOYSA-N -1 0 140.142 0.116 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])oc1C 642857106 573168891 /nfs/dbraw/zinc/16/88/91/573168891.db2.gz LYHGYDVDIPFMLM-UHFFFAOYSA-N -1 0 183.139 0.235 10 0 ACAERM Cn1ncc(C([O-])=CC(=O)C2CC2)n1 379512472 573168868 /nfs/dbraw/zinc/16/88/68/573168868.db2.gz UAHDIGAZTRTECP-UHFFFAOYSA-N -1 0 193.206 0.367 10 0 ACAERM CN1C(=O)C[C@H](CC(=O)[O-])[C@@H]1C1CC1 238298401 573168975 /nfs/dbraw/zinc/16/89/75/573168975.db2.gz POWCELNNTFSDDL-XCBNKYQSSA-N -1 0 197.234 0.718 10 0 ACAERM C[C@H](CC(=O)[O-])c1nnns1 259354848 573169408 /nfs/dbraw/zinc/16/94/08/573169408.db2.gz IKAPOJFCIJMSIU-GSVOUGTGSA-N -1 0 173.197 0.511 10 0 ACAERM C[S@](=O)Cc1cccc(C(=O)[O-])n1 235725645 573169240 /nfs/dbraw/zinc/16/92/40/573169240.db2.gz IEYPLTGCWOBAJQ-ZDUSSCGKSA-N -1 0 199.231 0.658 10 0 ACAERM COC(=O)[C@@H]1C[C@H](C)C[C@@H]1C(=O)[O-] 115238325 573169364 /nfs/dbraw/zinc/16/93/64/573169364.db2.gz KNQQBPGPBOGVRW-DSYKOEDSSA-N -1 0 186.207 0.906 10 0 ACAERM O=C1[N-]C(=O)c2c(F)ccc(F)c21 115186760 573169691 /nfs/dbraw/zinc/16/96/91/573169691.db2.gz SJTJZLUESDHJJB-UHFFFAOYSA-N -1 0 183.113 0.848 10 0 ACAERM Cc1ccc(C)n1NCC(=O)[O-] 85831174 573169905 /nfs/dbraw/zinc/16/99/05/573169905.db2.gz JFYJCLABBRDNAF-UHFFFAOYSA-N -1 0 168.196 0.733 10 0 ACAERM COC(=O)[C@@H]1C[C@@H](C)C[C@@H]1C(=O)[O-] 115238322 573170606 /nfs/dbraw/zinc/17/06/06/573170606.db2.gz KNQQBPGPBOGVRW-LYFYHCNISA-N -1 0 186.207 0.906 10 0 ACAERM C[N-]C(=S)SC(=O)OC 238303053 573170713 /nfs/dbraw/zinc/17/07/13/573170713.db2.gz CEVXBBVLTWMHCT-UHFFFAOYSA-N -1 0 165.239 0.990 10 0 ACAERM CC(=O)[C@@H](N)c1ccccc1C(=O)[O-] 104678088 573171160 /nfs/dbraw/zinc/17/11/60/573171160.db2.gz HGZBIOMKLIHYRO-SECBINFHSA-N -1 0 193.202 0.974 10 0 ACAERM CC(=O)[C@H](N)c1cccc(C(=O)[O-])c1 104678064 573171232 /nfs/dbraw/zinc/17/12/32/573171232.db2.gz NGSPUIILBLQCBT-VIFPVBQESA-N -1 0 193.202 0.974 10 0 ACAERM CN1C(=O)C[C@@H](CC(=O)[O-])[C@@H]1C1CC1 238298429 573171245 /nfs/dbraw/zinc/17/12/45/573171245.db2.gz POWCELNNTFSDDL-XVKPBYJWSA-N -1 0 197.234 0.718 10 0 ACAERM O=c1ccc2[n-]c(=O)oc2[nH]1 258565570 573171878 /nfs/dbraw/zinc/17/18/78/573171878.db2.gz RDRFRQWEXFLPCZ-UHFFFAOYSA-N -1 0 152.109 0.634 10 0 ACAERM O=S(=O)([O-])Nc1ccccc1O 115172585 573171264 /nfs/dbraw/zinc/17/12/64/573171264.db2.gz QVAJEHKYUBHMDC-UHFFFAOYSA-N -1 0 189.192 0.607 10 0 ACAERM CN1C(=O)[C@@H]2C=C[C@H]1[C@@H](C(=O)[O-])C2 238303415 573171541 /nfs/dbraw/zinc/17/15/41/573171541.db2.gz QYOYBLXRMNMDNN-VQVTYTSYSA-N -1 0 181.191 0.104 10 0 ACAERM CC[C@@H]1[C@H](O)[C@@](O)(CC)[C@@H]1C(=O)[O-] 238298850 573171550 /nfs/dbraw/zinc/17/15/50/573171550.db2.gz RFCQJBUZUQCLCH-BMLSCUAFSA-N -1 0 188.223 0.229 10 0 ACAERM Nc1occc1C(=O)[S-] 257957904 573171685 /nfs/dbraw/zinc/17/16/85/573171685.db2.gz TVESSLTYQGGBOP-UHFFFAOYSA-N -1 0 143.167 0.932 10 0 ACAERM CC(=O)[C@H](N)c1ccccc1C(=O)[O-] 104678084 573171780 /nfs/dbraw/zinc/17/17/80/573171780.db2.gz HGZBIOMKLIHYRO-VIFPVBQESA-N -1 0 193.202 0.974 10 0 ACAERM C[C@@H](O)Cn1cccc1C(=O)[O-] 85847108 573172096 /nfs/dbraw/zinc/17/20/96/573172096.db2.gz BQUKEABRBZLASH-ZCFIWIBFSA-N -1 0 169.180 0.567 10 0 ACAERM C/C=C/C[C@@H](NC(=O)CC)C(=O)[O-] 308292019 573172106 /nfs/dbraw/zinc/17/21/06/573172106.db2.gz HROARUXGOAGCMJ-OHCKJTPYSA-N -1 0 185.223 0.932 10 0 ACAERM CC(C)(C)n1[n-]cc(CCO)c1=O 257958356 573172287 /nfs/dbraw/zinc/17/22/87/573172287.db2.gz LYDSAIYGSWUTHY-UHFFFAOYSA-N -1 0 184.239 0.879 10 0 ACAERM CC(=O)[C@@H](N)c1cccc(C(=O)[O-])c1 104678067 573172454 /nfs/dbraw/zinc/17/24/54/573172454.db2.gz NGSPUIILBLQCBT-SECBINFHSA-N -1 0 193.202 0.974 10 0 ACAERM C[C@@](C(=O)[O-])(C1CC1)N1CCNC1=O 82757539 573172488 /nfs/dbraw/zinc/17/24/88/573172488.db2.gz QJJXLVZULRAYKE-VIFPVBQESA-N -1 0 198.222 0.265 10 0 ACAERM CC(=O)[C@@H](N)c1ccc(C(=O)[O-])cc1 104678074 573173610 /nfs/dbraw/zinc/17/36/10/573173610.db2.gz RDXMWLUPODRTIK-SECBINFHSA-N -1 0 193.202 0.974 10 0 ACAERM C/C(=C/CO[C@H]1CCOC1)C(=O)[O-] 214590669 573173629 /nfs/dbraw/zinc/17/36/29/573173629.db2.gz MKRFUPIPEQGURJ-CDETVPHDSA-N -1 0 186.207 0.823 10 0 ACAERM NCC(=O)c1ccc([O-])cc1C=O 257958247 573172844 /nfs/dbraw/zinc/17/28/44/573172844.db2.gz GLSUNLNMBAOCSY-UHFFFAOYSA-N -1 0 179.175 0.346 10 0 ACAERM C/C=C\C[C@H](NC(=O)CC)C(=O)[O-] 308292015 573172973 /nfs/dbraw/zinc/17/29/73/573172973.db2.gz HROARUXGOAGCMJ-GLCRXLCDSA-N -1 0 185.223 0.932 10 0 ACAERM CCOc1nc(C)cc(C(=O)[O-])n1 104676021 573173125 /nfs/dbraw/zinc/17/31/25/573173125.db2.gz RQYGINIEQNSBIC-UHFFFAOYSA-N -1 0 182.179 0.882 10 0 ACAERM C[C@](C(=O)[O-])(C1CC1)n1cnnc1 82757542 573173145 /nfs/dbraw/zinc/17/31/45/573173145.db2.gz TUMPKYICMRDBQP-MRVPVSSYSA-N -1 0 181.195 0.488 10 0 ACAERM O=C([O-])c1ccn(Cc2ncon2)c1 85846054 573173164 /nfs/dbraw/zinc/17/31/64/573173164.db2.gz ZUVQETRDALOEJB-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM C[C@@H](NC(=O)Nc1ccco1)C(=O)[O-] 217271683 573173778 /nfs/dbraw/zinc/17/37/78/573173778.db2.gz FUONXRINHLTNHU-RXMQYKEDSA-N -1 0 198.178 0.874 10 0 ACAERM CC[C@@H]1COC[C@@]1(O)CC(=O)[O-] 642859935 573173326 /nfs/dbraw/zinc/17/33/26/573173326.db2.gz IPDPYCYLWGHDEX-SVRRBLITSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@](C(=O)[O-])(C1CC1)N1CCNC1=O 82757538 573173790 /nfs/dbraw/zinc/17/37/90/573173790.db2.gz QJJXLVZULRAYKE-SECBINFHSA-N -1 0 198.222 0.265 10 0 ACAERM CC(C)C[C@H](CC(=O)[O-])ON 258565552 573174042 /nfs/dbraw/zinc/17/40/42/573174042.db2.gz RDGMOEGDBCMELS-ZCFIWIBFSA-N -1 0 161.201 0.766 10 0 ACAERM CCc1cc(C(=O)[O-])nc(NC)n1 104676025 573174071 /nfs/dbraw/zinc/17/40/71/573174071.db2.gz RVTGDZNPIYXQPC-UHFFFAOYSA-N -1 0 181.195 0.779 10 0 ACAERM CC(=O)[C@H](N)c1ccc(C(=O)[O-])cc1 104678071 573174089 /nfs/dbraw/zinc/17/40/89/573174089.db2.gz RDXMWLUPODRTIK-VIFPVBQESA-N -1 0 193.202 0.974 10 0 ACAERM C/C=C\C[C@@H](NC(=O)CC)C(=O)[O-] 308292021 573174355 /nfs/dbraw/zinc/17/43/55/573174355.db2.gz HROARUXGOAGCMJ-YSCPKTQFSA-N -1 0 185.223 0.932 10 0 ACAERM C[C@H](NC(=O)Nc1ccco1)C(=O)[O-] 217271685 573174389 /nfs/dbraw/zinc/17/43/89/573174389.db2.gz FUONXRINHLTNHU-YFKPBYRVSA-N -1 0 198.178 0.874 10 0 ACAERM CC[C@H](C(=O)[O-])n1nnnc1C 238304790 573174451 /nfs/dbraw/zinc/17/44/51/573174451.db2.gz MOWIDNXCYTTZGH-RXMQYKEDSA-N -1 0 170.172 0.017 10 0 ACAERM O=C([O-])c1ccn(CCO)c1 85846339 573174657 /nfs/dbraw/zinc/17/46/57/573174657.db2.gz DSTTVACTMQRXLM-UHFFFAOYSA-N -1 0 155.153 0.179 10 0 ACAERM C[C@@H](O)Cn1ccc(C(=O)[O-])c1 85846729 573174770 /nfs/dbraw/zinc/17/47/70/573174770.db2.gz AGLARUFKNIGBES-ZCFIWIBFSA-N -1 0 169.180 0.567 10 0 ACAERM C[C@H](O)Cn1cccc1C(=O)[O-] 85847105 573174818 /nfs/dbraw/zinc/17/48/18/573174818.db2.gz BQUKEABRBZLASH-LURJTMIESA-N -1 0 169.180 0.567 10 0 ACAERM C[C@H](O)Cn1ccc(C(=O)[O-])c1 85846727 573175099 /nfs/dbraw/zinc/17/50/99/573175099.db2.gz AGLARUFKNIGBES-LURJTMIESA-N -1 0 169.180 0.567 10 0 ACAERM COCCn1ncc([O-])c1Cl 258565307 573175215 /nfs/dbraw/zinc/17/52/15/573175215.db2.gz PFHJMPPIDCGLDG-UHFFFAOYSA-N -1 0 176.603 0.889 10 0 ACAERM NOCc1cc([O-])ccc1C=O 257959961 573175319 /nfs/dbraw/zinc/17/53/19/573175319.db2.gz GSVRTWUSHOAZGP-UHFFFAOYSA-N -1 0 167.164 0.595 10 0 ACAERM C/C(=C/CO[C@@H]1CCOC1)C(=O)[O-] 214590617 573175455 /nfs/dbraw/zinc/17/54/55/573175455.db2.gz MKRFUPIPEQGURJ-VKWJFSHESA-N -1 0 186.207 0.823 10 0 ACAERM CC(=O)CC1(C(=O)[O-])CC1 258565507 573175887 /nfs/dbraw/zinc/17/58/87/573175887.db2.gz RCVKECHCOQFOFF-UHFFFAOYSA-N -1 0 142.154 0.830 10 0 ACAERM CN1CC(F)(F)CC[C@@H]1C(=O)[O-] 104680321 573175971 /nfs/dbraw/zinc/17/59/71/573175971.db2.gz DUJSACKKZBGJDY-RXMQYKEDSA-N -1 0 179.166 0.801 10 0 ACAERM CC(C)C[C@@H](CC(=O)[O-])ON 258565551 573176080 /nfs/dbraw/zinc/17/60/80/573176080.db2.gz RDGMOEGDBCMELS-LURJTMIESA-N -1 0 161.201 0.766 10 0 ACAERM CC(=O)[C@H](N)c1ncccc1C(=O)[O-] 104680899 573176095 /nfs/dbraw/zinc/17/60/95/573176095.db2.gz KOVIRYPQLZETDM-ZETCQYMHSA-N -1 0 194.190 0.369 10 0 ACAERM O=C([O-])c1cccn1Cc1ncon1 85846782 573176108 /nfs/dbraw/zinc/17/61/08/573176108.db2.gz ICGPIEYQKPHBCG-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM CCOc1nc(N)c(C(=O)[O-])s1 687955483 573176185 /nfs/dbraw/zinc/17/61/85/573176185.db2.gz GPADQMHDZULIDP-UHFFFAOYSA-N -1 0 188.208 0.822 10 0 ACAERM CC1CC(CNC(=O)C(=O)[O-])C1 642859398 573176239 /nfs/dbraw/zinc/17/62/39/573176239.db2.gz AXRPVFWIFPRZHF-UHFFFAOYSA-N -1 0 171.196 0.233 10 0 ACAERM CC(=O)[C@@H](N)c1cnccc1C(=O)[O-] 104681616 573176289 /nfs/dbraw/zinc/17/62/89/573176289.db2.gz HALWCNSXRJGSIX-MRVPVSSYSA-N -1 0 194.190 0.369 10 0 ACAERM C[C@H](CO)Oc1cnccc1C(=O)[O-] 308509753 573176441 /nfs/dbraw/zinc/17/64/41/573176441.db2.gz BLNBRQOYGZGKSM-ZCFIWIBFSA-N -1 0 197.190 0.539 10 0 ACAERM Cc1ccc(C(=O)C(=O)[O-])cc1O 257959939 573177322 /nfs/dbraw/zinc/17/73/22/573177322.db2.gz GRYYVKYHEVLYKU-UHFFFAOYSA-N -1 0 180.159 0.968 10 0 ACAERM CN1CCOc2nc(C(=O)[O-])ccc21 238303868 573176650 /nfs/dbraw/zinc/17/66/50/573176650.db2.gz DVVJLUOWZWTHIZ-UHFFFAOYSA-N -1 0 194.190 0.608 10 0 ACAERM CC(=O)[C@H](N)c1cnccc1C(=O)[O-] 104681613 573176761 /nfs/dbraw/zinc/17/67/61/573176761.db2.gz HALWCNSXRJGSIX-QMMMGPOBSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)[C@H](N)c1cncc(C(=O)[O-])c1 104680913 573176921 /nfs/dbraw/zinc/17/69/21/573176921.db2.gz XQFYEAYBNBJDKY-QMMMGPOBSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)[C@H](N)c1cc(C(=O)[O-])ccn1 104680174 573177011 /nfs/dbraw/zinc/17/70/11/573177011.db2.gz ZKHGBPRJUXFJNX-QMMMGPOBSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)[C@@H](N)c1ccc(C(=O)[O-])nc1 104680907 573177057 /nfs/dbraw/zinc/17/70/57/573177057.db2.gz GLQOGHFCZGLNDH-MRVPVSSYSA-N -1 0 194.190 0.369 10 0 ACAERM O=C([O-])/C=C/CN1C[C@@H]2C[C@@H]2C1=O 715582095 573177225 /nfs/dbraw/zinc/17/72/25/573177225.db2.gz ODQXMVOVACCGAN-DZZRMOGLSA-N -1 0 181.191 0.106 10 0 ACAERM CC(=O)[C@@H](N)c1ccncc1C(=O)[O-] 104681622 573177542 /nfs/dbraw/zinc/17/75/42/573177542.db2.gz OJUQKXLYAROVDT-MRVPVSSYSA-N -1 0 194.190 0.369 10 0 ACAERM O=C([O-])/C=C\CN1C[C@@H]2C[C@@H]2C1=O 715582104 573177566 /nfs/dbraw/zinc/17/75/66/573177566.db2.gz ODQXMVOVACCGAN-XRXBIWBOSA-N -1 0 181.191 0.106 10 0 ACAERM COCc1c[nH]nc1C(=O)[O-] 258569978 573177575 /nfs/dbraw/zinc/17/75/75/573177575.db2.gz RNLPTTRHLXSHHB-UHFFFAOYSA-N -1 0 156.141 0.254 10 0 ACAERM CC(=O)[C@@H](N)c1ccnc(C(=O)[O-])c1 104681629 573178051 /nfs/dbraw/zinc/17/80/51/573178051.db2.gz BDDHYNSIIQXFJC-MRVPVSSYSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)[C@H](N)c1cccc(C(=O)[O-])n1 104680171 573179366 /nfs/dbraw/zinc/17/93/66/573179366.db2.gz QFEOMEDCFYDCDH-QMMMGPOBSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)[C@@H](N)c1cc(C(=O)[O-])ccn1 104680176 573178482 /nfs/dbraw/zinc/17/84/82/573178482.db2.gz ZKHGBPRJUXFJNX-MRVPVSSYSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)c1nc(CO)c(F)[n-]1 222850266 573178693 /nfs/dbraw/zinc/17/86/93/573178693.db2.gz ARYQTOUEZNGJSE-UHFFFAOYSA-N -1 0 158.132 0.244 10 0 ACAERM CC(=O)[C@@H](N)c1cccc(C(=O)[O-])n1 104680173 573178884 /nfs/dbraw/zinc/17/88/84/573178884.db2.gz QFEOMEDCFYDCDH-MRVPVSSYSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)n1c([O-])c2[nH]cccc-2c1=O 197171420 573178914 /nfs/dbraw/zinc/17/89/14/573178914.db2.gz MTDKYHWJFWGENP-SECBINFHSA-N -1 0 192.174 0.075 10 0 ACAERM CC(=O)n1c([O-])c2[nH]cccc-2c1=O 197171435 573178952 /nfs/dbraw/zinc/17/89/52/573178952.db2.gz MTDKYHWJFWGENP-VIFPVBQESA-N -1 0 192.174 0.075 10 0 ACAERM CC(=O)N[C@H](C)[C@H](C)C(=O)[O-] 115331487 573179027 /nfs/dbraw/zinc/17/90/27/573179027.db2.gz JALDQSDEXXRBID-CRCLSJGQSA-N -1 0 159.185 0.232 10 0 ACAERM CC(=O)[C@@H](N)c1cccnc1C(=O)[O-] 104680926 573179269 /nfs/dbraw/zinc/17/92/69/573179269.db2.gz UEGZIPRADSZCBE-SSDOTTSWSA-N -1 0 194.190 0.369 10 0 ACAERM CCNc1cc(C(=O)[O-])c(=O)[nH]n1 259356800 573179499 /nfs/dbraw/zinc/17/94/99/573179499.db2.gz FOVJNXGSHGTAJD-UHFFFAOYSA-N -1 0 183.167 0.312 10 0 ACAERM CC(=O)[C@H](N)c1cccnc1C(=O)[O-] 104680922 573179659 /nfs/dbraw/zinc/17/96/59/573179659.db2.gz UEGZIPRADSZCBE-ZETCQYMHSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)Nc1ccc(O)c(C(=O)[O-])n1 115316864 573179660 /nfs/dbraw/zinc/17/96/60/573179660.db2.gz PHQOXYTXSGPZGX-UHFFFAOYSA-N -1 0 196.162 0.444 10 0 ACAERM CCn1nc(C(=O)[S-])cc1N 257959632 573179734 /nfs/dbraw/zinc/17/97/34/573179734.db2.gz UALRZDXLPKTOLN-UHFFFAOYSA-N -1 0 171.225 0.555 10 0 ACAERM CC(=O)[C@@H](N)c1ccc(C(=O)[O-])cn1 104680168 573179879 /nfs/dbraw/zinc/17/98/79/573179879.db2.gz WGGBOJLTBVKIDI-MRVPVSSYSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)N[C@@H](C)[C@H](C)C(=O)[O-] 115331488 573180207 /nfs/dbraw/zinc/18/02/07/573180207.db2.gz JALDQSDEXXRBID-WHFBIAKZSA-N -1 0 159.185 0.232 10 0 ACAERM CC(=O)[C@H](N)c1ccc(C(=O)[O-])cn1 104680166 573180227 /nfs/dbraw/zinc/18/02/27/573180227.db2.gz WGGBOJLTBVKIDI-QMMMGPOBSA-N -1 0 194.190 0.369 10 0 ACAERM CN1CC(F)(F)CC[C@H]1C(=O)[O-] 104680325 573180267 /nfs/dbraw/zinc/18/02/67/573180267.db2.gz DUJSACKKZBGJDY-YFKPBYRVSA-N -1 0 179.166 0.801 10 0 ACAERM CC(=O)[C@H](N)c1ccc(C(=O)[O-])nc1 104680905 573180271 /nfs/dbraw/zinc/18/02/71/573180271.db2.gz GLQOGHFCZGLNDH-QMMMGPOBSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)[C@H](N)c1ccnc(C(=O)[O-])c1 104681626 573180402 /nfs/dbraw/zinc/18/04/02/573180402.db2.gz BDDHYNSIIQXFJC-QMMMGPOBSA-N -1 0 194.190 0.369 10 0 ACAERM CC(=O)[C@@H](N)c1cncc(C(=O)[O-])c1 104680917 573180458 /nfs/dbraw/zinc/18/04/58/573180458.db2.gz XQFYEAYBNBJDKY-MRVPVSSYSA-N -1 0 194.190 0.369 10 0 ACAERM CNC(=O)NC(C)(C)CC(=O)[O-] 82771253 573180515 /nfs/dbraw/zinc/18/05/15/573180515.db2.gz ZPLZYIBZMMOCEC-UHFFFAOYSA-N -1 0 174.200 0.169 10 0 ACAERM CC(=O)[C@@H](N)c1ncccc1C(=O)[O-] 104680902 573180585 /nfs/dbraw/zinc/18/05/85/573180585.db2.gz KOVIRYPQLZETDM-SSDOTTSWSA-N -1 0 194.190 0.369 10 0 ACAERM CC(C)[C@@H](C)[C@H](C(=O)[O-])N(C)C=O 308294954 573180764 /nfs/dbraw/zinc/18/07/64/573180764.db2.gz SSQGGRAPSXRJAO-HTQZYQBOSA-N -1 0 187.239 0.820 10 0 ACAERM CC(=O)[C@H](N)c1ccncc1C(=O)[O-] 104681620 573180824 /nfs/dbraw/zinc/18/08/24/573180824.db2.gz OJUQKXLYAROVDT-QMMMGPOBSA-N -1 0 194.190 0.369 10 0 ACAERM CC(C)(CC(=O)[O-])N1CCOC1=O 82771104 573180982 /nfs/dbraw/zinc/18/09/82/573180982.db2.gz HZIDNVVUNXWHAX-UHFFFAOYSA-N -1 0 187.195 0.692 10 0 ACAERM COCc1sncc1C(=O)[O-] 257961818 573181578 /nfs/dbraw/zinc/18/15/78/573181578.db2.gz UJWAGRXJSLRTEY-UHFFFAOYSA-N -1 0 173.193 0.988 10 0 ACAERM NC(=O)c1ccccc1/C=C\C(=O)[O-] 90191957 573181638 /nfs/dbraw/zinc/18/16/38/573181638.db2.gz GLLXYYSODAEFBD-WAYWQWQTSA-N -1 0 191.186 0.883 10 0 ACAERM O=C([O-])C1(N2CCC2)CSC1 257960999 573181640 /nfs/dbraw/zinc/18/16/40/573181640.db2.gz XJOXQTRFFPSGLI-UHFFFAOYSA-N -1 0 173.237 0.262 10 0 ACAERM Cc1cc(=O)n(-c2cccnn2)[n-]1 235895550 573181801 /nfs/dbraw/zinc/18/18/01/573181801.db2.gz MUYYWMFNTNTOMC-UHFFFAOYSA-N -1 0 176.179 0.676 10 0 ACAERM CC(C)[C@H](C)[C@H](C(=O)[O-])N(C)C=O 308294955 573181944 /nfs/dbraw/zinc/18/19/44/573181944.db2.gz SSQGGRAPSXRJAO-JGVFFNPUSA-N -1 0 187.239 0.820 10 0 ACAERM CN(C(=O)/C=C/C(=O)[O-])C1CC1 37080609 573181974 /nfs/dbraw/zinc/18/19/74/573181974.db2.gz HSIPGWNEKACWQF-SNAWJCMRSA-N -1 0 169.180 0.248 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])[C@H]1CCCO1 235511948 573182138 /nfs/dbraw/zinc/18/21/38/573182138.db2.gz NYEFTUMIHBHQLM-ODAVYXMRSA-N -1 0 185.223 0.742 10 0 ACAERM CCC[C@@](O)(C(=O)[O-])[C@H](C)COC 212512937 573182165 /nfs/dbraw/zinc/18/21/65/573182165.db2.gz PAFFQZCXKDTIQY-APPZFPTMSA-N -1 0 190.239 0.885 10 0 ACAERM NCC(=O)c1ccc([O-])c(F)c1F 257962514 573182235 /nfs/dbraw/zinc/18/22/35/573182235.db2.gz BXCDDMIKTMNMTH-UHFFFAOYSA-N -1 0 187.145 0.812 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])[C@@H]1CCOC1 235511934 573182267 /nfs/dbraw/zinc/18/22/67/573182267.db2.gz JZFSYPPANNVXKO-IOEWOSKSSA-N -1 0 185.223 0.599 10 0 ACAERM CC[C@H](O)C1=C(C)[C@H]1C(=O)[O-] 238305230 573182307 /nfs/dbraw/zinc/18/23/07/573182307.db2.gz FTMGEBKYQSOXRE-CAHLUQPWSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])[C@H]1CCOC1 235511959 573182334 /nfs/dbraw/zinc/18/23/34/573182334.db2.gz JZFSYPPANNVXKO-POSAZWSLSA-N -1 0 185.223 0.599 10 0 ACAERM NC(=O)NC1(CC(=O)[O-])CCCC1 82770982 573182427 /nfs/dbraw/zinc/18/24/27/573182427.db2.gz OGEWMFURBLXZLR-UHFFFAOYSA-N -1 0 186.211 0.442 10 0 ACAERM CCOC[C@@](C)(F)C(=O)[O-] 258572285 573182463 /nfs/dbraw/zinc/18/24/63/573182463.db2.gz RRAAHTNPBKVUGB-ZCFIWIBFSA-N -1 0 150.149 0.836 10 0 ACAERM CCC[C@](O)(C(=O)[O-])[C@@H](C)COC 212512731 573182473 /nfs/dbraw/zinc/18/24/73/573182473.db2.gz PAFFQZCXKDTIQY-IONNQARKSA-N -1 0 190.239 0.885 10 0 ACAERM CCC[C@](O)(C(=O)[O-])[C@H](C)COC 212512869 573184778 /nfs/dbraw/zinc/18/47/78/573184778.db2.gz PAFFQZCXKDTIQY-VXNVDRBHSA-N -1 0 190.239 0.885 10 0 ACAERM CC[C@]1(C)NC(=S)N[C@H]1C(=O)[O-] 238306448 573186489 /nfs/dbraw/zinc/18/64/89/573186489.db2.gz BXHFNONPJFIOEL-FFWSUHOLSA-N -1 0 188.252 0.086 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2C[C@H]2C(=O)N1C1CC1 257962213 573184911 /nfs/dbraw/zinc/18/49/11/573184911.db2.gz XNXGZLKTIGRYNH-XVMARJQXSA-N -1 0 181.191 0.080 10 0 ACAERM CC(C)[C@H](C)[C@@H](C(=O)[O-])N(C)C=O 308295161 573185279 /nfs/dbraw/zinc/18/52/79/573185279.db2.gz SSQGGRAPSXRJAO-YUMQZZPRSA-N -1 0 187.239 0.820 10 0 ACAERM CCC[C@@H](CC(=O)[O-])ON 258486003 573185361 /nfs/dbraw/zinc/18/53/61/573185361.db2.gz JQHLDBDAFQVPEG-YFKPBYRVSA-N -1 0 147.174 0.520 10 0 ACAERM C[C@H]1CN=C(CCC(=O)[O-])O1 212021791 573185648 /nfs/dbraw/zinc/18/56/48/573185648.db2.gz FYHUZHYKODILHF-YFKPBYRVSA-N -1 0 157.169 0.668 10 0 ACAERM C[C@H](C(=O)[O-])N(C)C(=O)N1CC=CC1 308514070 573185805 /nfs/dbraw/zinc/18/58/05/573185805.db2.gz MENHXWLZMTYDRB-SSDOTTSWSA-N -1 0 198.222 0.383 10 0 ACAERM CN1C(=O)[C@@H](C(=O)[O-])CC12CC2 258485972 573185846 /nfs/dbraw/zinc/18/58/46/573185846.db2.gz JPURCJFJDPAYBS-YFKPBYRVSA-N -1 0 169.180 0.082 10 0 ACAERM CCOC[C@](C)(F)C(=O)[O-] 258572284 573186432 /nfs/dbraw/zinc/18/64/32/573186432.db2.gz RRAAHTNPBKVUGB-LURJTMIESA-N -1 0 150.149 0.836 10 0 ACAERM CC[C@]1(C)NC(=S)N[C@@H]1C(=O)[O-] 238306421 573187790 /nfs/dbraw/zinc/18/77/90/573187790.db2.gz BXHFNONPJFIOEL-FBCQKBJTSA-N -1 0 188.252 0.086 10 0 ACAERM CC(C)[C@H](C)[C@@H](CC(=O)[O-])NC=O 308298767 573187640 /nfs/dbraw/zinc/18/76/40/573187640.db2.gz ZKJYOPPKQIXDLF-JGVFFNPUSA-N -1 0 187.239 0.868 10 0 ACAERM CC[C@H]1C[C@H]1C(=O)NOCC(=O)[O-] 387534463 573187699 /nfs/dbraw/zinc/18/76/99/573187699.db2.gz DDDYGCHKKSPRON-NTSWFWBYSA-N -1 0 187.195 0.165 10 0 ACAERM CC(C)(O)[C@H]1C[C@@H]1C(=O)[O-] 214136460 573187829 /nfs/dbraw/zinc/18/78/29/573187829.db2.gz TZLQEZFNTVQBII-WHFBIAKZSA-N -1 0 144.170 0.478 10 0 ACAERM CCc1cnc2c(c1)C(=O)[N-]C2=O 238300190 573188176 /nfs/dbraw/zinc/18/81/76/573188176.db2.gz UDWOXVPZFCFWFS-UHFFFAOYSA-N -1 0 176.175 0.528 10 0 ACAERM CC[C@@H]1OC(=O)C(C(C)=O)=C1[O-] 142126622 573188230 /nfs/dbraw/zinc/18/82/30/573188230.db2.gz CJUYHXOPXXBIGL-NTSWFWBYSA-N -1 0 170.164 0.096 10 0 ACAERM CC(C)[C@H](C)[C@H](CC(=O)[O-])NC=O 308298769 573188284 /nfs/dbraw/zinc/18/82/84/573188284.db2.gz ZKJYOPPKQIXDLF-YUMQZZPRSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)[C@@H](C)[C@H](CC(=O)[O-])NC=O 308298768 573188448 /nfs/dbraw/zinc/18/84/48/573188448.db2.gz ZKJYOPPKQIXDLF-SFYZADRCSA-N -1 0 187.239 0.868 10 0 ACAERM C[C@@](Cl)(CO)C(=O)[O-] 104690762 573188452 /nfs/dbraw/zinc/18/84/52/573188452.db2.gz MEVRAQRTNQBNQE-SCSAIBSYSA-N -1 0 138.550 0.061 10 0 ACAERM C/C(=C\CO)CCC(=O)[O-] 104687053 573188534 /nfs/dbraw/zinc/18/85/34/573188534.db2.gz LHGFCJBZIDRKFY-GQCTYLIASA-N -1 0 144.170 0.790 10 0 ACAERM CCC1(C(=O)[O-])OCCO1 104691781 573188565 /nfs/dbraw/zinc/18/85/65/573188565.db2.gz KNDYCBBFOFWFHP-UHFFFAOYSA-N -1 0 146.142 0.224 10 0 ACAERM COC[C@@H](F)C(=O)[O-] 104690939 573188797 /nfs/dbraw/zinc/18/87/97/573188797.db2.gz WFPKUVPQWRZPDQ-GSVOUGTGSA-N -1 0 122.095 0.056 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)C(=O)N1CC=CC1 308514072 573188846 /nfs/dbraw/zinc/18/88/46/573188846.db2.gz MENHXWLZMTYDRB-ZETCQYMHSA-N -1 0 198.222 0.383 10 0 ACAERM CNC(=O)O[P@@](=O)([O-])OC 238300409 573188870 /nfs/dbraw/zinc/18/88/70/573188870.db2.gz DIWLGVKNCPWEFY-UHFFFAOYSA-N -1 0 169.073 0.089 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)C(=O)[O-] 104689930 573189532 /nfs/dbraw/zinc/18/95/32/573189532.db2.gz LFRMQJTUVWUSIR-DMTCNVIQSA-N -1 0 128.127 0.296 10 0 ACAERM CC[C@@H](F)C(=O)C(=O)[O-] 104691997 573189552 /nfs/dbraw/zinc/18/95/52/573189552.db2.gz SFENMAWDQWVDEW-GSVOUGTGSA-N -1 0 134.106 0.388 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)C(=O)[O-] 104689937 573189787 /nfs/dbraw/zinc/18/97/87/573189787.db2.gz LFRMQJTUVWUSIR-QWWZWVQMSA-N -1 0 128.127 0.296 10 0 ACAERM CC[C@@H](C(=O)[O-])N(O)N=O 104689805 573189824 /nfs/dbraw/zinc/18/98/24/573189824.db2.gz ZTYNTXRLGSOMGY-VKHMYHEASA-N -1 0 148.118 0.222 10 0 ACAERM COC[C@H](F)C(=O)[O-] 104690936 573189846 /nfs/dbraw/zinc/18/98/46/573189846.db2.gz WFPKUVPQWRZPDQ-VKHMYHEASA-N -1 0 122.095 0.056 10 0 ACAERM c1nc2c[nH]oc-2n1 104686214 573190040 /nfs/dbraw/zinc/19/00/40/573190040.db2.gz STMZLEGZBGQEGE-UHFFFAOYSA-N -1 0 109.088 0.551 10 0 ACAERM CCc1c(N)o[n-]c1=O 104689372 573190107 /nfs/dbraw/zinc/19/01/07/573190107.db2.gz MGWUAYLPDOXDSW-UHFFFAOYSA-N -1 0 128.131 0.113 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])[C@@H]1O 104689920 573190172 /nfs/dbraw/zinc/19/01/72/573190172.db2.gz NIMCNWVFOZKRMO-HSUXUTPPSA-N -1 0 144.170 0.478 10 0 ACAERM CNCc1nc(C(C)(C)C(=O)[O-])no1 308850827 573190257 /nfs/dbraw/zinc/19/02/57/573190257.db2.gz OFOCNIMGNKIGFV-UHFFFAOYSA-N -1 0 199.210 0.151 10 0 ACAERM CC(C)Cn1ncc(CC(=O)[O-])c1N 257962604 573190376 /nfs/dbraw/zinc/19/03/76/573190376.db2.gz MHPYSUOQRZMFRH-UHFFFAOYSA-N -1 0 197.238 0.748 10 0 ACAERM O=C([O-])C1=CNCCC1 104692374 573190424 /nfs/dbraw/zinc/19/04/24/573190424.db2.gz SSHRVPMSFQLCAG-UHFFFAOYSA-N -1 0 127.143 0.338 10 0 ACAERM O=C([O-])C(F)(F)CCO 78321451 573190723 /nfs/dbraw/zinc/19/07/23/573190723.db2.gz RLPBUQDPQBCWLI-UHFFFAOYSA-N -1 0 140.085 0.089 10 0 ACAERM CN1C(=O)C[C@@H](CC(=O)[O-])[C@H]1C1CC1 238302073 573190880 /nfs/dbraw/zinc/19/08/80/573190880.db2.gz POWCELNNTFSDDL-OIBJUYFYSA-N -1 0 197.234 0.718 10 0 ACAERM CN1CCNc2nc(C(=O)[O-])ccc21 238301940 573190952 /nfs/dbraw/zinc/19/09/52/573190952.db2.gz QGJKWZPPAXLLON-UHFFFAOYSA-N -1 0 193.206 0.642 10 0 ACAERM C[C@@H]1CC[C@H](C(=O)[O-])[C@@H]1O 104689914 573191174 /nfs/dbraw/zinc/19/11/74/573191174.db2.gz NIMCNWVFOZKRMO-NGJCXOISSA-N -1 0 144.170 0.478 10 0 ACAERM CC[C@@H]1CC(=O)[C@@H](O)[C@@H]1C(=O)[O-] 238301356 573191019 /nfs/dbraw/zinc/19/10/19/573191019.db2.gz FOZOIISSUFKTLK-QPPQHZFASA-N -1 0 172.180 0.047 10 0 ACAERM CC(=O)N1C[C@@H](C)CC[C@H]1C(=O)[O-] 142249344 573191092 /nfs/dbraw/zinc/19/10/92/573191092.db2.gz CVTOZPSGTYCUBU-XPUUQOCRSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@H](C(=O)[O-])N(O)N=O 104689809 573191107 /nfs/dbraw/zinc/19/11/07/573191107.db2.gz ZTYNTXRLGSOMGY-GSVOUGTGSA-N -1 0 148.118 0.222 10 0 ACAERM O=C1O[C@H](c2ccccc2)C([O-])=C1O 142128505 573191298 /nfs/dbraw/zinc/19/12/98/573191298.db2.gz NHZUUAGWPBPANW-DTWKUNHWSA-N -1 0 192.170 0.215 10 0 ACAERM C[C@H]1C[C@@H]1C(=O)C(=O)[O-] 104689933 573191321 /nfs/dbraw/zinc/19/13/21/573191321.db2.gz LFRMQJTUVWUSIR-IMJSIDKUSA-N -1 0 128.127 0.296 10 0 ACAERM C[C@H]1C[C@H]1C(=O)C(=O)[O-] 104689941 573191371 /nfs/dbraw/zinc/19/13/71/573191371.db2.gz LFRMQJTUVWUSIR-IUYQGCFVSA-N -1 0 128.127 0.296 10 0 ACAERM CCO[N-]C(=O)C1(OC(C)=O)CC1 308301650 573191400 /nfs/dbraw/zinc/19/14/00/573191400.db2.gz KWKGTYBNDXSEJF-UHFFFAOYSA-N -1 0 187.195 0.150 10 0 ACAERM CC[C@H](F)C(=O)C(=O)[O-] 104691993 573191415 /nfs/dbraw/zinc/19/14/15/573191415.db2.gz SFENMAWDQWVDEW-VKHMYHEASA-N -1 0 134.106 0.388 10 0 ACAERM CC/C=C(\CCO)C(=O)[O-] 104690918 573192187 /nfs/dbraw/zinc/19/21/87/573192187.db2.gz OBITVXFQLWANAD-ZZXKWVIFSA-N -1 0 144.170 0.790 10 0 ACAERM CN1C(=O)C[C@@H]2CC[C@H](C(=O)[O-])[C@@H]21 238301877 573191511 /nfs/dbraw/zinc/19/15/11/573191511.db2.gz NRSDGHVANMUBTH-VMHSAVOQSA-N -1 0 183.207 0.328 10 0 ACAERM CCOC(=O)[C@H](C(=O)[O-])C1CC1 238301280 573191635 /nfs/dbraw/zinc/19/16/35/573191635.db2.gz NDLFUWGBXTWTFR-LURJTMIESA-N -1 0 172.180 0.660 10 0 ACAERM C/C=C\C(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 308301898 573191748 /nfs/dbraw/zinc/19/17/48/573191748.db2.gz RQARWUQWUFHJEO-OUZXLXBKSA-N -1 0 195.218 0.708 10 0 ACAERM CCCc1ccc(NCC(=O)[O-])nn1 259363309 573191763 /nfs/dbraw/zinc/19/17/63/573191763.db2.gz SEFKQKYNZSSOIU-UHFFFAOYSA-N -1 0 195.222 0.926 10 0 ACAERM CC(=O)C(C)(C)S(=O)(=O)[O-] 115383129 573192198 /nfs/dbraw/zinc/19/21/98/573192198.db2.gz WYIUFLKEKKYIPE-UHFFFAOYSA-N -1 0 166.198 0.242 10 0 ACAERM CC[C@H]1OC(=O)C(C(C)=O)=C1[O-] 142126439 573192224 /nfs/dbraw/zinc/19/22/24/573192224.db2.gz CJUYHXOPXXBIGL-RITPCOANSA-N -1 0 170.164 0.096 10 0 ACAERM O=C([O-])/C=C(\Cl)CO 104690926 573192334 /nfs/dbraw/zinc/19/23/34/573192334.db2.gz OLXRCCFLSQHHDY-IWQZZHSRSA-N -1 0 136.534 0.186 10 0 ACAERM O=C1O[C@@H](c2ccccc2)C([O-])=C1O 142128890 573192342 /nfs/dbraw/zinc/19/23/42/573192342.db2.gz NHZUUAGWPBPANW-BDAKNGLRSA-N -1 0 192.170 0.215 10 0 ACAERM CC[C@@H]1C[C@H]1C(=O)NOCC(=O)[O-] 387534464 573192359 /nfs/dbraw/zinc/19/23/59/573192359.db2.gz DDDYGCHKKSPRON-PHDIDXHHSA-N -1 0 187.195 0.165 10 0 ACAERM CC1(O)CC(C)(C(=O)[O-])C1 104689907 573192453 /nfs/dbraw/zinc/19/24/53/573192453.db2.gz XETQHGIZAZOCGI-UHFFFAOYSA-N -1 0 144.170 0.622 10 0 ACAERM Cc1ccnn1CCO[C@H](C)C(=O)[O-] 308516388 573193261 /nfs/dbraw/zinc/19/32/61/573193261.db2.gz FHIYYRUQJYTTNE-MRVPVSSYSA-N -1 0 198.222 0.681 10 0 ACAERM CC[C@@H](C(=O)[O-])n1ncc(C)cc1=O 115476040 573193307 /nfs/dbraw/zinc/19/33/07/573193307.db2.gz PZBWMZNIHQVWHC-ZETCQYMHSA-N -1 0 196.206 0.587 10 0 ACAERM C/C=C\C(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 308301894 573193545 /nfs/dbraw/zinc/19/35/45/573193545.db2.gz RQARWUQWUFHJEO-HZHJCBGQSA-N -1 0 195.218 0.708 10 0 ACAERM C=CN(CC(=O)[O-])OC 104693328 573193623 /nfs/dbraw/zinc/19/36/23/573193623.db2.gz ZEVZHFVKZQWKKH-UHFFFAOYSA-N -1 0 131.131 0.078 10 0 ACAERM CC1(N2C(=O)[N-]C(=O)C2=O)CCCC1 82785652 573193698 /nfs/dbraw/zinc/19/36/98/573193698.db2.gz FHFZZCCXVLQNJT-UHFFFAOYSA-N -1 0 196.206 0.398 10 0 ACAERM C=C/C(=C\C(=O)[O-])COC 104695563 573193713 /nfs/dbraw/zinc/19/37/13/573193713.db2.gz XNRHPWPINZNYCP-GQCTYLIASA-N -1 0 142.154 0.830 10 0 ACAERM C[C@H](P)C(=O)[O-] 104695464 573193821 /nfs/dbraw/zinc/19/38/21/573193821.db2.gz XSYRNUSGWCMYSP-REOHCLBHSA-N -1 0 106.061 0.335 10 0 ACAERM CC[C@]1(C(=O)[O-])CC(C)=NNC1=O 238301776 573193895 /nfs/dbraw/zinc/19/38/95/573193895.db2.gz XYKLXJJZJIRPEZ-QMMMGPOBSA-N -1 0 184.195 0.363 10 0 ACAERM Cn1cc(C(=O)OCCC(=O)[O-])cn1 308516587 573193941 /nfs/dbraw/zinc/19/39/41/573193941.db2.gz MXNWMFLCGNSYRS-UHFFFAOYSA-N -1 0 198.178 0.052 10 0 ACAERM C=C/C=C(/C#N)C(=O)[O-] 104694549 573194586 /nfs/dbraw/zinc/19/45/86/573194586.db2.gz OCOCSIDEWXUOQN-HYXAFXHYSA-N -1 0 123.111 0.707 10 0 ACAERM C[C@@H]1CC(C(=O)[O-])=CO1 104694494 573194628 /nfs/dbraw/zinc/19/46/28/573194628.db2.gz MGNXZJDZUZXNGM-SCSAIBSYSA-N -1 0 128.127 0.764 10 0 ACAERM C[C@@](F)(C(=O)[O-])N(F)F 104693333 573194661 /nfs/dbraw/zinc/19/46/61/573194661.db2.gz RCWYPBXWYUOQGW-VKHMYHEASA-N -1 0 143.064 0.828 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2[C@H](O)CC[C@@H]12 104695331 573194746 /nfs/dbraw/zinc/19/47/46/573194746.db2.gz KISGEYMQVPMDGC-KAZBKCHUSA-N -1 0 142.154 0.088 10 0 ACAERM CONCc1cc(C(=O)[O-])c(C)n1C 308516390 573194867 /nfs/dbraw/zinc/19/48/67/573194867.db2.gz FHJIFXJBBLNDKQ-UHFFFAOYSA-N -1 0 198.222 0.683 10 0 ACAERM C[C@H]1CC(C(=O)[O-])=CO1 104694496 573194977 /nfs/dbraw/zinc/19/49/77/573194977.db2.gz MGNXZJDZUZXNGM-BYPYZUCNSA-N -1 0 128.127 0.764 10 0 ACAERM CC(C)OC(=O)C(=O)[O-] 104693054 573195215 /nfs/dbraw/zinc/19/52/15/573195215.db2.gz SXZMAVLCDKNPTD-UHFFFAOYSA-N -1 0 132.115 0.023 10 0 ACAERM CON1CCC[C@H]1C(=O)[O-] 104694449 573196778 /nfs/dbraw/zinc/19/67/78/573196778.db2.gz HUDWTCDCOBLYMS-YFKPBYRVSA-N -1 0 145.158 0.097 10 0 ACAERM CC(=O)S/C=C/C(=O)[O-] 104695492 573196327 /nfs/dbraw/zinc/19/63/27/573196327.db2.gz SPXKGLWLPKDRMZ-NSCUHMNNSA-N -1 0 146.167 0.864 10 0 ACAERM CC[C@@H]1O[C@H]1C(=O)[O-] 104694482 573196258 /nfs/dbraw/zinc/19/62/58/573196258.db2.gz JEFQGTDZXWGWMD-IUYQGCFVSA-N -1 0 116.116 0.248 10 0 ACAERM O=C([O-])CCNCl 104695417 573196289 /nfs/dbraw/zinc/19/62/89/573196289.db2.gz WJEBGQVOWZIZKS-UHFFFAOYSA-N -1 0 123.539 0.205 10 0 ACAERM CC(C)(CC(=O)[O-])c1nnns1 259366796 573196373 /nfs/dbraw/zinc/19/63/73/573196373.db2.gz IVDWMSFGLSRODS-UHFFFAOYSA-N -1 0 187.224 0.685 10 0 ACAERM O=Cc1ccc(F)cc1C(=O)C(=O)[O-] 257967057 573196402 /nfs/dbraw/zinc/19/64/02/573196402.db2.gz CLDXGNDZFPISNW-UHFFFAOYSA-N -1 0 196.133 0.906 10 0 ACAERM CC[C@@]1(C(=O)[O-])C(=O)NC[C@H]1C(C)C 238302746 573196608 /nfs/dbraw/zinc/19/66/08/573196608.db2.gz WXOVLZBYXYPCER-XVKPBYJWSA-N -1 0 199.250 0.869 10 0 ACAERM CCC(O)=C1C[C@H](OC)OC1=O 222879696 573196638 /nfs/dbraw/zinc/19/66/38/573196638.db2.gz PKIVRXSXOQZPIU-CAHLUQPWSA-N -1 0 172.180 0.501 10 0 ACAERM Nc1nccc(C(=O)[S-])n1 257967531 573196642 /nfs/dbraw/zinc/19/66/42/573196642.db2.gz VERWJZBGJWRQMT-UHFFFAOYSA-N -1 0 155.182 0.129 10 0 ACAERM CCO[P@@](=O)([O-])OC(=O)NC 238310127 573196649 /nfs/dbraw/zinc/19/66/49/573196649.db2.gz WECJYBGCRFTPKK-UHFFFAOYSA-N -1 0 183.100 0.479 10 0 ACAERM CC[C@](C)(F)C(=O)C(=O)[O-] 104693185 573196657 /nfs/dbraw/zinc/19/66/57/573196657.db2.gz BSALSVXDCLOITN-LURJTMIESA-N -1 0 148.133 0.778 10 0 ACAERM CCC(O)=C1C[C@H](OC)OC1=O 222879764 573196728 /nfs/dbraw/zinc/19/67/28/573196728.db2.gz PKIVRXSXOQZPIU-IYSWYEEDSA-N -1 0 172.180 0.501 10 0 ACAERM Nc1cnc(C(=O)[S-])cn1 257967524 573196828 /nfs/dbraw/zinc/19/68/28/573196828.db2.gz VEHHUWUGYIKZIV-UHFFFAOYSA-N -1 0 155.182 0.129 10 0 ACAERM CCO[N-]C(=O)COC(=O)C1CC1 308305375 573196835 /nfs/dbraw/zinc/19/68/35/573196835.db2.gz NMSSWKRPQMZQDY-UHFFFAOYSA-N -1 0 187.195 0.007 10 0 ACAERM C[C@](F)(C(=O)[O-])N(F)F 104693335 573197103 /nfs/dbraw/zinc/19/71/03/573197103.db2.gz RCWYPBXWYUOQGW-GSVOUGTGSA-N -1 0 143.064 0.828 10 0 ACAERM CC[C@H](C(=O)[O-])n1ncc(C)cc1=O 115476039 573197105 /nfs/dbraw/zinc/19/71/05/573197105.db2.gz PZBWMZNIHQVWHC-SSDOTTSWSA-N -1 0 196.206 0.587 10 0 ACAERM CC[C@@H]1O[C@@]1(C)C(=O)[O-] 104695411 573197120 /nfs/dbraw/zinc/19/71/20/573197120.db2.gz RZRRUPYVQGHVOX-UJURSFKZSA-N -1 0 130.143 0.639 10 0 ACAERM CCO[P@@](=O)([O-])CC(C)=O 115479733 573197161 /nfs/dbraw/zinc/19/71/61/573197161.db2.gz FYYXWYPUQMKNKW-UHFFFAOYSA-N -1 0 166.113 0.797 10 0 ACAERM CC[C@]1(C(=O)[O-])OC(=O)C(C)(C)O1 238302584 573197164 /nfs/dbraw/zinc/19/71/64/573197164.db2.gz PCQOWJSJKCGIQT-QMMMGPOBSA-N -1 0 188.179 0.529 10 0 ACAERM CCC(O)=C1C[C@@H](OC)OC1=O 222879843 573197287 /nfs/dbraw/zinc/19/72/87/573197287.db2.gz PKIVRXSXOQZPIU-FSPLSTOPSA-N -1 0 172.180 0.501 10 0 ACAERM CCC[C@@](C)(CO)C(=O)[O-] 104698624 573197994 /nfs/dbraw/zinc/19/79/94/573197994.db2.gz METJRNPZJAUAGA-ZETCQYMHSA-N -1 0 146.186 0.870 10 0 ACAERM CSCc1[nH]cnc1C(=O)[O-] 257967576 573198007 /nfs/dbraw/zinc/19/80/07/573198007.db2.gz VGWGDWOJPOQHPL-UHFFFAOYSA-N -1 0 172.209 0.971 10 0 ACAERM C[C@H]1CC(=O)C[C@H]1C(=O)[O-] 104697002 573198055 /nfs/dbraw/zinc/19/80/55/573198055.db2.gz IKCRKYGDJYISMR-UJURSFKZSA-N -1 0 142.154 0.686 10 0 ACAERM CCONC(=O)/C=C1\CCO[C@H]1C 308304158 573198182 /nfs/dbraw/zinc/19/81/82/573198182.db2.gz MPUIVCJDYDCNEO-DGUDBNDOSA-N -1 0 185.223 0.789 10 0 ACAERM CCn1nnc2cc(C(=O)[O-])cnc21 238310077 573198202 /nfs/dbraw/zinc/19/82/02/573198202.db2.gz HXMAPMDVNOHAJL-UHFFFAOYSA-N -1 0 192.178 0.544 10 0 ACAERM CCOC1=NO[C@@](C)(C(=O)[O-])C1 257959268 573198228 /nfs/dbraw/zinc/19/82/28/573198228.db2.gz XFSBDMBPCWIPLI-SSDOTTSWSA-N -1 0 173.168 0.600 10 0 ACAERM NO[C@H]1CCC[C@@H]1C(=O)[O-] 258583673 573198633 /nfs/dbraw/zinc/19/86/33/573198633.db2.gz SNRDDPVXEKKXEU-WHFBIAKZSA-N -1 0 145.158 0.130 10 0 ACAERM CSC(=O)c1cc(C(=O)[O-])n[nH]1 257969430 573202032 /nfs/dbraw/zinc/20/20/32/573202032.db2.gz VMANQLMJKXZZOV-UHFFFAOYSA-N -1 0 186.192 0.611 10 0 ACAERM CC1(C)C[C@]1(O)C(=O)[O-] 104700105 573201252 /nfs/dbraw/zinc/20/12/52/573201252.db2.gz RBUDJUDGTCPQRD-LURJTMIESA-N -1 0 130.143 0.232 10 0 ACAERM CC(C)[C@H]1O[C@@]1(C)C(=O)[O-] 104700493 573201260 /nfs/dbraw/zinc/20/12/60/573201260.db2.gz CQVRETDZPNZGTL-IYSWYEEDSA-N -1 0 144.170 0.885 10 0 ACAERM NO[C@H]1CCC[C@H]1C(=O)[O-] 258583664 573201278 /nfs/dbraw/zinc/20/12/78/573201278.db2.gz SNRDDPVXEKKXEU-UHNVWZDZSA-N -1 0 145.158 0.130 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2C[C@@H]21 104697228 573201346 /nfs/dbraw/zinc/20/13/46/573201346.db2.gz PCKLLVMFXUPMLL-YUPRTTJUSA-N -1 0 112.128 0.727 10 0 ACAERM CC(C)[C@@H]1C[C@]1(O)C(=O)[O-] 104700221 573201366 /nfs/dbraw/zinc/20/13/66/573201366.db2.gz KVWCLKDNIMPGIA-CAHLUQPWSA-N -1 0 144.170 0.478 10 0 ACAERM CC(C)[C@H]1C[C@]1(O)C(=O)[O-] 104700224 573201391 /nfs/dbraw/zinc/20/13/91/573201391.db2.gz KVWCLKDNIMPGIA-IYSWYEEDSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H](CCO)CCC(=O)[O-] 104698810 573201525 /nfs/dbraw/zinc/20/15/25/573201525.db2.gz MSWBISKOQFARTB-LURJTMIESA-N -1 0 146.186 0.870 10 0 ACAERM CC(C)OCc1n[nH]nc1C(=O)[O-] 257969461 573201535 /nfs/dbraw/zinc/20/15/35/573201535.db2.gz VNVFVYUXHWPETG-UHFFFAOYSA-N -1 0 185.183 0.428 10 0 ACAERM C[C@@H]1CC(=O)C[C@H]1C(=O)[O-] 104696999 573201624 /nfs/dbraw/zinc/20/16/24/573201624.db2.gz IKCRKYGDJYISMR-INEUFUBQSA-N -1 0 142.154 0.686 10 0 ACAERM CC(C)OC(=O)c1n[nH]nc1C(=O)[O-] 257969482 573201911 /nfs/dbraw/zinc/20/19/11/573201911.db2.gz VOYAWQZUBDZDBP-UHFFFAOYSA-N -1 0 199.166 0.068 10 0 ACAERM CCC(=O)[C@@H]1C[C@H]1C(=O)[O-] 104703906 573204630 /nfs/dbraw/zinc/20/46/30/573204630.db2.gz NPOWZAYIAPSICH-RFZPGFLSSA-N -1 0 142.154 0.686 10 0 ACAERM CN(C)c1ccc(C(=O)C=O)c([O-])c1 238311059 573204583 /nfs/dbraw/zinc/20/45/83/573204583.db2.gz CGISCGBLBVUSAH-UHFFFAOYSA-N -1 0 193.202 0.840 10 0 ACAERM CCO[P@]([O-])(=NC(N)=O)OC 238311735 573203642 /nfs/dbraw/zinc/20/36/42/573203642.db2.gz NVIXYBLZTIUICG-NSHDSACASA-N -1 0 182.116 0.446 10 0 ACAERM O=C([O-])CS[C@H]1CCCO1 225909247 573203824 /nfs/dbraw/zinc/20/38/24/573203824.db2.gz DEZHPWHCVMQFIM-LURJTMIESA-N -1 0 162.210 0.941 10 0 ACAERM C[C@H](CCCO)CC(=O)[O-] 104702204 573203844 /nfs/dbraw/zinc/20/38/44/573203844.db2.gz ICELWQDCXZXRBH-ZCFIWIBFSA-N -1 0 146.186 0.870 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CC1=O 104704970 573203887 /nfs/dbraw/zinc/20/38/87/573203887.db2.gz QQKCGFLTXPVPJE-WHFBIAKZSA-N -1 0 142.154 0.686 10 0 ACAERM C[C@H]1CC(C(=O)[O-])=NO1 104705099 573203891 /nfs/dbraw/zinc/20/38/91/573203891.db2.gz DZGJLITZBSTRQH-VKHMYHEASA-N -1 0 129.115 0.236 10 0 ACAERM CNOC(C)(C)C(=O)[O-] 104702224 573204114 /nfs/dbraw/zinc/20/41/14/573204114.db2.gz NCEFFIAZWGALQG-UHFFFAOYSA-N -1 0 133.147 0.001 10 0 ACAERM O=C([O-])C[C@@H]1C=CCCO1 104701975 573204507 /nfs/dbraw/zinc/20/45/07/573204507.db2.gz UGKZSXUQZWYCGZ-LURJTMIESA-N -1 0 142.154 0.806 10 0 ACAERM O=C([O-])CCCN(F)F 104709470 573206075 /nfs/dbraw/zinc/20/60/75/573206075.db2.gz FXZNCYAFXPCKDZ-UHFFFAOYSA-N -1 0 139.101 0.922 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)Cl 104709399 573206078 /nfs/dbraw/zinc/20/60/78/573206078.db2.gz LSAJMDUPDOCLQI-VKHMYHEASA-N -1 0 137.566 0.545 10 0 ACAERM CC1(CC(=O)[O-])N=N1 104706727 573206300 /nfs/dbraw/zinc/20/63/00/573206300.db2.gz IZMJXSJIJTWBBX-UHFFFAOYSA-N -1 0 114.104 0.643 10 0 ACAERM COC(=O)CC(F)(F)CC(=O)[O-] 257970576 573206389 /nfs/dbraw/zinc/20/63/89/573206389.db2.gz YPOFMCIKYYUVSI-UHFFFAOYSA-N -1 0 182.122 0.660 10 0 ACAERM CC(C)C[C@H]1COC[C@@]1(O)C(=O)[O-] 642875225 573206510 /nfs/dbraw/zinc/20/65/10/573206510.db2.gz PLUUDCAPZAPZCV-CBAPKCEASA-N -1 0 188.223 0.495 10 0 ACAERM C[C@H](SN=O)C(=O)[O-] 104708392 573206549 /nfs/dbraw/zinc/20/65/49/573206549.db2.gz IKORIHPKXTZVMJ-REOHCLBHSA-N -1 0 135.144 0.874 10 0 ACAERM CC1=C[C@@H](CCC(=O)[O-])OC1=O 222892541 573206767 /nfs/dbraw/zinc/20/67/67/573206767.db2.gz HORQNNXFHSZBDZ-ZCFIWIBFSA-N -1 0 170.164 0.723 10 0 ACAERM CSc1cc(C(=O)[O-])c(=O)[nH]n1 259371673 573206787 /nfs/dbraw/zinc/20/67/87/573206787.db2.gz GONHNHYPIPVSCT-UHFFFAOYSA-N -1 0 186.192 0.602 10 0 ACAERM COC(=O)c1ccnn1CCC(=O)[O-] 107188365 573206860 /nfs/dbraw/zinc/20/68/60/573206860.db2.gz VAKXCZORBAEOTF-UHFFFAOYSA-N -1 0 198.178 0.144 10 0 ACAERM CSC(=O)c1cc(C(=O)[O-])no1 257963876 573206914 /nfs/dbraw/zinc/20/69/14/573206914.db2.gz UTQSQBDDFAAYEG-UHFFFAOYSA-N -1 0 187.176 0.876 10 0 ACAERM CC[C@]1(O)OC(=O)C[C@@H]1CC(=O)[O-] 238312564 573207352 /nfs/dbraw/zinc/20/73/52/573207352.db2.gz ZYYXYRLYIHAONU-XNCJUZBTSA-N -1 0 188.179 0.123 10 0 ACAERM CC/C=C(/C)[C@H](O)C(=O)[O-] 104706554 573207453 /nfs/dbraw/zinc/20/74/53/573207453.db2.gz NCNBLHIQSZAXMU-XSIKTDMUSA-N -1 0 144.170 0.788 10 0 ACAERM CC(C)Cc1cc(=O)n(CCO)[n-]1 125900862 573207550 /nfs/dbraw/zinc/20/75/50/573207550.db2.gz BDXCWMNGGMWEQA-UHFFFAOYSA-N -1 0 184.239 0.780 10 0 ACAERM CC[C@H]1CNC(=O)[C@]1(CC)C(=O)[O-] 238312711 573207551 /nfs/dbraw/zinc/20/75/51/573207551.db2.gz RKKFIXSKBIMLHI-IMTBSYHQSA-N -1 0 185.223 0.623 10 0 ACAERM CCCOC(=O)C(=O)[O-] 104709318 573207637 /nfs/dbraw/zinc/20/76/37/573207637.db2.gz DMXBZAANBCMUMR-UHFFFAOYSA-N -1 0 132.115 0.024 10 0 ACAERM CC[C@]1(O)C[C@H](CC(=O)[O-])C(=O)O1 238312486 573207645 /nfs/dbraw/zinc/20/76/45/573207645.db2.gz ZPIYUMOPOSFVQG-YLWLKBPMSA-N -1 0 188.179 0.123 10 0 ACAERM Cc1c(CCO)cncc1C(=O)[O-] 257965406 573207714 /nfs/dbraw/zinc/20/77/14/573207714.db2.gz XVWKRHFKZAEBDK-UHFFFAOYSA-N -1 0 181.191 0.623 10 0 ACAERM CSCc1c[nH]nc1C(=O)[O-] 257963897 573209427 /nfs/dbraw/zinc/20/94/27/573209427.db2.gz UUJKHIOFWGKERJ-UHFFFAOYSA-N -1 0 172.209 0.971 10 0 ACAERM CC[C@@]1(C)O[C@@H]1C(=O)[O-] 104706481 573209509 /nfs/dbraw/zinc/20/95/09/573209509.db2.gz IPSBAMMRDPIZDV-INEUFUBQSA-N -1 0 130.143 0.639 10 0 ACAERM CCOC(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C 115690598 573209524 /nfs/dbraw/zinc/20/95/24/573209524.db2.gz QNVOIUHBTIEXDR-PHDIDXHHSA-N -1 0 186.207 0.906 10 0 ACAERM CC[C@]1(O)C[C@@H](CC(=O)[O-])C(=O)O1 238312402 573209544 /nfs/dbraw/zinc/20/95/44/573209544.db2.gz ZPIYUMOPOSFVQG-SVGQVSJJSA-N -1 0 188.179 0.123 10 0 ACAERM CCC[C@@H](ON)C(=O)[O-] 104709389 573209570 /nfs/dbraw/zinc/20/95/70/573209570.db2.gz SWQFFLDVXJWKHS-SCSAIBSYSA-N -1 0 133.147 0.130 10 0 ACAERM O=Cc1cc(O)ccc1[C@@H](O)C(=O)[O-] 257971160 573211438 /nfs/dbraw/zinc/21/14/38/573211438.db2.gz CXJFGRVIJARXIE-MRVPVSSYSA-N -1 0 196.158 0.323 10 0 ACAERM O=C([O-])Cc1cnsn1 104706605 573209604 /nfs/dbraw/zinc/20/96/04/573209604.db2.gz WIEHDWXQVOBJPC-UHFFFAOYSA-N -1 0 144.155 0.165 10 0 ACAERM CCO[C@]1(C(=O)[O-])COC[C@H]1CC 687977935 573209639 /nfs/dbraw/zinc/20/96/39/573209639.db2.gz NDEOXAOQWMMYIH-VXNVDRBHSA-N -1 0 188.223 0.903 10 0 ACAERM O=c1ncc(CCO)c(Cl)[nH]1 258486323 573209781 /nfs/dbraw/zinc/20/97/81/573209781.db2.gz IXAQGSCDPVBRBP-UHFFFAOYSA-N -1 0 174.587 0.370 10 0 ACAERM CC[C@H](O)[C@@](C)(Cl)C(=O)[O-] 238312302 573209875 /nfs/dbraw/zinc/20/98/75/573209875.db2.gz NEIHYAFUXDBJFT-UJURSFKZSA-N -1 0 166.604 0.839 10 0 ACAERM CC(C)Cc1cc(=O)n(CCO)[n-]1 125900248 573209900 /nfs/dbraw/zinc/20/99/00/573209900.db2.gz LIOFCTKTQQVWQX-UHFFFAOYSA-N -1 0 184.239 0.613 10 0 ACAERM CC[C@H]1CNC(=O)[C@@]1(CC)C(=O)[O-] 238312656 573209950 /nfs/dbraw/zinc/20/99/50/573209950.db2.gz RKKFIXSKBIMLHI-RCOVLWMOSA-N -1 0 185.223 0.623 10 0 ACAERM O=C([O-])[C@@H]1CSC(=S)O1 257971359 573210835 /nfs/dbraw/zinc/21/08/35/573210835.db2.gz IHPLZALKCLOKTC-REOHCLBHSA-N -1 0 164.207 0.488 10 0 ACAERM C[C@H](c1nc(N)n[nH]1)[C@@H](C)C(=O)[O-] 235536344 573210350 /nfs/dbraw/zinc/21/03/50/573210350.db2.gz ZVUYQOVDRPYQCN-IUYQGCFVSA-N -1 0 184.199 0.211 10 0 ACAERM C[C@@H]1O[C@H]1CC(=O)[O-] 115666348 573210593 /nfs/dbraw/zinc/21/05/93/573210593.db2.gz GQIWAJFJHVXXBY-IMJSIDKUSA-N -1 0 116.116 0.248 10 0 ACAERM CCn1nc(C(=O)[O-])cc1CN(C)C 257971387 573210654 /nfs/dbraw/zinc/21/06/54/573210654.db2.gz VWMJWAXUOPUZTM-UHFFFAOYSA-N -1 0 197.238 0.663 10 0 ACAERM C/C(=C\CCCO)C(=O)[O-] 104715968 573210784 /nfs/dbraw/zinc/21/07/84/573210784.db2.gz KUXKWCPBFHIJJJ-GQCTYLIASA-N -1 0 144.170 0.790 10 0 ACAERM C[C@H]1C=N[C@H](C(=O)[O-])C1 104711984 573210872 /nfs/dbraw/zinc/21/08/72/573210872.db2.gz GSYWFASSLUGNSS-UHNVWZDZSA-N -1 0 127.143 0.550 10 0 ACAERM CC[C@@]1(C(=O)[O-])CC(C)=NNC1=O 238306776 573210896 /nfs/dbraw/zinc/21/08/96/573210896.db2.gz XYKLXJJZJIRPEZ-MRVPVSSYSA-N -1 0 184.195 0.363 10 0 ACAERM Cc1nnc([C@@H](C)[C@@H](C)C(=O)[O-])n1C 235536636 573210904 /nfs/dbraw/zinc/21/09/04/573210904.db2.gz GWDSTZOTKMGYRH-NTSWFWBYSA-N -1 0 197.238 0.948 10 0 ACAERM CCn1ncc(C(=O)[O-])c1CO 257971264 573211004 /nfs/dbraw/zinc/21/10/04/573211004.db2.gz VTYXKLIAVDVKRA-UHFFFAOYSA-N -1 0 170.168 0.094 10 0 ACAERM CCO[C@@]1(C(=O)[O-])COC[C@@H]1CC 687977930 573211087 /nfs/dbraw/zinc/21/10/87/573211087.db2.gz NDEOXAOQWMMYIH-CBAPKCEASA-N -1 0 188.223 0.903 10 0 ACAERM Cc1nc([C@@H](C)[C@@H](C)C(=O)[O-])n(C)n1 235536388 573211116 /nfs/dbraw/zinc/21/11/16/573211116.db2.gz RLCHYDUZGFZPEH-NTSWFWBYSA-N -1 0 197.238 0.948 10 0 ACAERM CC[C@]1(C)OC(=O)N[C@]1(C)C(=O)[O-] 238306982 573211254 /nfs/dbraw/zinc/21/12/54/573211254.db2.gz CIAWMRYMFISBSX-JGVFFNPUSA-N -1 0 187.195 0.738 10 0 ACAERM C/C(F)=C\C(=O)[O-] 104711731 573211260 /nfs/dbraw/zinc/21/12/60/573211260.db2.gz ZBZMUNHJPAFXMB-NSCUHMNNSA-N -1 0 104.080 0.944 10 0 ACAERM CCO[C@]1(C(=O)[O-])COC[C@@H]1CC 687977934 573211267 /nfs/dbraw/zinc/21/12/67/573211267.db2.gz NDEOXAOQWMMYIH-IONNQARKSA-N -1 0 188.223 0.903 10 0 ACAERM C[C@H](c1ncnn1C)[C@@H](C)C(=O)[O-] 235536620 573211467 /nfs/dbraw/zinc/21/14/67/573211467.db2.gz ZOLBHOPTLAVPPP-NTSWFWBYSA-N -1 0 183.211 0.639 10 0 ACAERM O=Cc1cc(O)ccc1[C@H](O)C(=O)[O-] 257971162 573211411 /nfs/dbraw/zinc/21/14/11/573211411.db2.gz CXJFGRVIJARXIE-QMMMGPOBSA-N -1 0 196.158 0.323 10 0 ACAERM CC[C@H](OCOC)C(=O)[O-] 104715786 573213361 /nfs/dbraw/zinc/21/33/61/573213361.db2.gz HBHPDAVIPCHIHE-YFKPBYRVSA-N -1 0 148.158 0.470 10 0 ACAERM CC(=O)[C@H]1CC[C@@H]1C(=O)[O-] 104711821 573214051 /nfs/dbraw/zinc/21/40/51/573214051.db2.gz FCQYILGKWICKEB-RITPCOANSA-N -1 0 142.154 0.686 10 0 ACAERM C=C(NC(=O)CC)C(=O)[O-] 104710297 573214056 /nfs/dbraw/zinc/21/40/56/573214056.db2.gz BCDUBXMSQFRJJJ-UHFFFAOYSA-N -1 0 143.142 0.111 10 0 ACAERM O=C([O-])C1=CC=CCO1 104712079 573214085 /nfs/dbraw/zinc/21/40/85/573214085.db2.gz SCBFBWYXGCGXHV-UHFFFAOYSA-N -1 0 126.111 0.541 10 0 ACAERM O=C([O-])C1=COC=CN=C1 104716005 573214099 /nfs/dbraw/zinc/21/40/99/573214099.db2.gz LXWLWOZYCLZCNX-UHFFFAOYSA-N -1 0 139.110 0.527 10 0 ACAERM CC[C@@H](OCOC)C(=O)[O-] 104715790 573213390 /nfs/dbraw/zinc/21/33/90/573213390.db2.gz HBHPDAVIPCHIHE-RXMQYKEDSA-N -1 0 148.158 0.470 10 0 ACAERM CCn1nc(Cl)[n-]c1=O 238307322 573213424 /nfs/dbraw/zinc/21/34/24/573213424.db2.gz DHNOUSSUOOYCGV-UHFFFAOYSA-N -1 0 147.565 0.245 10 0 ACAERM C[C@@](O)(F)CC(=O)[O-] 104711891 573213446 /nfs/dbraw/zinc/21/34/46/573213446.db2.gz CPYUBYCMVKLDLV-BYPYZUCNSA-N -1 0 122.095 0.139 10 0 ACAERM C[C@@H]1C=N[C@@H](C(=O)[O-])C1 104711996 573214120 /nfs/dbraw/zinc/21/41/20/573214120.db2.gz GSYWFASSLUGNSS-CRCLSJGQSA-N -1 0 127.143 0.550 10 0 ACAERM C/C=C\C[C@@H](O)CC(=O)[O-] 104713847 573213480 /nfs/dbraw/zinc/21/34/80/573213480.db2.gz OZNZWWRROIVCFM-VROIDLATSA-N -1 0 144.170 0.788 10 0 ACAERM CCC[C@@H]1COC(C(=O)[O-])=N1 258252627 573213485 /nfs/dbraw/zinc/21/34/85/573213485.db2.gz QGGYEIRLVKLBMB-RXMQYKEDSA-N -1 0 157.169 0.668 10 0 ACAERM C[C@H](c1nc(N)n(C)n1)[C@@H](C)C(=O)[O-] 235536564 573213542 /nfs/dbraw/zinc/21/35/42/573213542.db2.gz RZTWQGMUUIRRBQ-CRCLSJGQSA-N -1 0 198.226 0.222 10 0 ACAERM CC(C)N1N=C([O-])C(CCO)C1=O 257971831 573213570 /nfs/dbraw/zinc/21/35/70/573213570.db2.gz UMLALQZDWTVQFC-UHFFFAOYSA-N -1 0 186.211 0.410 10 0 ACAERM C[C@@H](C(=O)[O-])[C@]1(F)CC[N@H+](C)C1 257972047 573213644 /nfs/dbraw/zinc/21/36/44/573213644.db2.gz YTGRBRUUQAKGOJ-XPUUQOCRSA-N -1 0 175.203 0.751 10 0 ACAERM C[C@](F)(CF)C(=O)[O-] 104714042 573214134 /nfs/dbraw/zinc/21/41/34/573214134.db2.gz GIBQRWHEVVQWKZ-BYPYZUCNSA-N -1 0 124.086 0.769 10 0 ACAERM Cc1noc([N-][C@@H]2CCCNC2=O)n1 235967702 573214135 /nfs/dbraw/zinc/21/41/35/573214135.db2.gz PHAXYLLIGYXGSN-ZCFIWIBFSA-N -1 0 196.210 0.069 10 0 ACAERM CCSc1nc(=O)[n-]c(=S)[nH]1 238307159 573213728 /nfs/dbraw/zinc/21/37/28/573213728.db2.gz QXQXTQZPYYLQQP-UHFFFAOYSA-N -1 0 189.265 0.939 10 0 ACAERM C[C@@H]1C=N[C@H](C(=O)[O-])C1 104711988 573213732 /nfs/dbraw/zinc/21/37/32/573213732.db2.gz GSYWFASSLUGNSS-WHFBIAKZSA-N -1 0 127.143 0.550 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(F)CC[N@H+](C)C1 257972040 573213759 /nfs/dbraw/zinc/21/37/59/573213759.db2.gz YTGRBRUUQAKGOJ-HTRCEHHLSA-N -1 0 175.203 0.751 10 0 ACAERM O=C([O-])[C@@]1(Cl)C[C@@H]1F 104712096 573213761 /nfs/dbraw/zinc/21/37/61/573213761.db2.gz KNLMBXQEIMAOGZ-ZAFYKAAXSA-N -1 0 138.525 0.790 10 0 ACAERM CC[C@]1(C)OC(=O)C=C1C(=O)[O-] 238306868 573213762 /nfs/dbraw/zinc/21/37/62/573213762.db2.gz NVSIVBWRNMCHBI-QMMMGPOBSA-N -1 0 170.164 0.723 10 0 ACAERM O=C([O-])[C@@H]1OC=CS1 104712073 573213780 /nfs/dbraw/zinc/21/37/80/573213780.db2.gz QSGAAPORUKCTIG-SCSAIBSYSA-N -1 0 132.140 0.632 10 0 ACAERM C[C@H](c1nc[nH]n1)[C@@H](C)C(=O)[O-] 235536592 573213815 /nfs/dbraw/zinc/21/38/15/573213815.db2.gz AKMKDLRMOMWDBZ-CRCLSJGQSA-N -1 0 169.184 0.629 10 0 ACAERM O=C([O-])[C@H]1OC=CS1 104712075 573213870 /nfs/dbraw/zinc/21/38/70/573213870.db2.gz QSGAAPORUKCTIG-BYPYZUCNSA-N -1 0 132.140 0.632 10 0 ACAERM CCCO[C@@](C)(O)C(=O)[O-] 104711931 573214017 /nfs/dbraw/zinc/21/40/17/573214017.db2.gz TYCSPGMXENLXPG-ZCFIWIBFSA-N -1 0 148.158 0.206 10 0 ACAERM C[C@@H](O)[C@H](C)/C=C/C(=O)[O-] 104710408 573214021 /nfs/dbraw/zinc/21/40/21/573214021.db2.gz RYNHARGJLCFBSO-BYVKAKODSA-N -1 0 144.170 0.644 10 0 ACAERM COCOC(C)(C)C(=O)[O-] 104715781 573214209 /nfs/dbraw/zinc/21/42/09/573214209.db2.gz NKBKCUGOICBQQL-UHFFFAOYSA-N -1 0 148.158 0.470 10 0 ACAERM CC(=O)C(N=O)C(=O)[O-] 104710233 573214185 /nfs/dbraw/zinc/21/41/85/573214185.db2.gz OERXAMNEWYJVDR-IHWYPQMZSA-N -1 0 131.087 0.627 10 0 ACAERM CC(C)[C@H](O)c1cc(C(=O)[O-])n[nH]1 77598148 573214739 /nfs/dbraw/zinc/21/47/39/573214739.db2.gz BDUWNCAYTSUEPA-ZETCQYMHSA-N -1 0 184.195 0.797 10 0 ACAERM CCc1cnc(OC)[n-]c1=O 238307238 573214769 /nfs/dbraw/zinc/21/47/69/573214769.db2.gz RNOWZWDBIYLXTA-UHFFFAOYSA-N -1 0 154.169 0.341 10 0 ACAERM O=C([O-])C1=Cc2cccn2C1 104717344 573215918 /nfs/dbraw/zinc/21/59/18/573215918.db2.gz CWFUJZWTCYJMRI-UHFFFAOYSA-N -1 0 149.149 0.970 10 0 ACAERM CC(=O)[C@]1(C)C[C@@H]1C(=O)[O-] 104726100 573215739 /nfs/dbraw/zinc/21/57/39/573215739.db2.gz LVRMYWOVGWJFDL-VDTYLAMSSA-N -1 0 142.154 0.686 10 0 ACAERM C=C=C(C)[C@@H](O)C(=O)[O-] 104724765 573215792 /nfs/dbraw/zinc/21/57/92/573215792.db2.gz XULJISRGMACVEF-RXMQYKEDSA-N -1 0 128.127 0.163 10 0 ACAERM CC(=O)[C@@H](F)CCC(=O)[O-] 104724648 573215795 /nfs/dbraw/zinc/21/57/95/573215795.db2.gz RDFHPYQZIKFRKK-YFKPBYRVSA-N -1 0 148.133 0.778 10 0 ACAERM C/C=C/C[C@](C)(O)C(=O)[O-] 104719428 573215821 /nfs/dbraw/zinc/21/58/21/573215821.db2.gz WVIAHOXZOQRJFN-SDLBARTOSA-N -1 0 144.170 0.788 10 0 ACAERM C/C=C\[C@@H](C)[C@H](O)C(=O)[O-] 104717531 573215861 /nfs/dbraw/zinc/21/58/61/573215861.db2.gz VYGYCLUTRUQTQN-KJGOGWGYSA-N -1 0 144.170 0.644 10 0 ACAERM CC[C@@](C)(CO)CC(=O)[O-] 104721167 573215954 /nfs/dbraw/zinc/21/59/54/573215954.db2.gz LJGLMNLDYXQGFW-SSDOTTSWSA-N -1 0 146.186 0.870 10 0 ACAERM C[C@H](/C=C/C(=O)[O-])CCO 104726218 573215985 /nfs/dbraw/zinc/21/59/85/573215985.db2.gz WPUVCXISQYPRRQ-YRFDSLTASA-N -1 0 144.170 0.646 10 0 ACAERM O=C([O-])[C@]1(O)CCC[C@H]1F 104726318 573216022 /nfs/dbraw/zinc/21/60/22/573216022.db2.gz KCSFWUOEIBFRKS-XINAWCOVSA-N -1 0 148.133 0.324 10 0 ACAERM O=C([O-])CCCNCl 104719625 573216045 /nfs/dbraw/zinc/21/60/45/573216045.db2.gz OHVRSIILVXDJOG-UHFFFAOYSA-N -1 0 137.566 0.595 10 0 ACAERM CC[C@]1(C)C[C@@]1(O)C(=O)[O-] 104717543 573216151 /nfs/dbraw/zinc/21/61/51/573216151.db2.gz RKOGMAPWHXMTLH-RNFRBKRXSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H]1C[C@@H](O)[C@H]1C(=O)[O-] 104717509 573216193 /nfs/dbraw/zinc/21/61/93/573216193.db2.gz KNNWZXARFGRMLR-LMVFSUKVSA-N -1 0 130.143 0.088 10 0 ACAERM CC[C@]1(C)C[C@]1(O)C(=O)[O-] 104717535 573216201 /nfs/dbraw/zinc/21/62/01/573216201.db2.gz RKOGMAPWHXMTLH-RQJHMYQMSA-N -1 0 144.170 0.622 10 0 ACAERM O=C([O-])[C@@]1(O)CCC[C@@H]1F 104726319 573216225 /nfs/dbraw/zinc/21/62/25/573216225.db2.gz KCSFWUOEIBFRKS-UJURSFKZSA-N -1 0 148.133 0.324 10 0 ACAERM CC(C)(C)N(O)CC(=O)[O-] 104721653 573216241 /nfs/dbraw/zinc/21/62/41/573216241.db2.gz HAMRWDXKRQLMTP-UHFFFAOYSA-N -1 0 147.174 0.561 10 0 ACAERM Cc1noc([N-]CC(=O)NC2CC2)n1 235963789 573216251 /nfs/dbraw/zinc/21/62/51/573216251.db2.gz HBFZELRGXZZTRE-UHFFFAOYSA-N -1 0 196.210 0.069 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1CF 104726336 573216268 /nfs/dbraw/zinc/21/62/68/573216268.db2.gz UGMUWEAHMRSJRQ-QWWZWVQMSA-N -1 0 118.107 0.677 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1CF 104726345 573216330 /nfs/dbraw/zinc/21/63/30/573216330.db2.gz UGMUWEAHMRSJRQ-IMJSIDKUSA-N -1 0 118.107 0.677 10 0 ACAERM O=C([O-])c1cnc2c(CO)cccn12 115762729 573216392 /nfs/dbraw/zinc/21/63/92/573216392.db2.gz WZTLUEAAFIKURW-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM O=C([O-])CCOC(=O)c1cnccn1 308517524 573216400 /nfs/dbraw/zinc/21/64/00/573216400.db2.gz NKLOCKUFXOPUOQ-UHFFFAOYSA-N -1 0 196.162 0.108 10 0 ACAERM CC[C@@H](O)c1cc(C(=O)[O-])n[nH]1 77598146 573216428 /nfs/dbraw/zinc/21/64/28/573216428.db2.gz TXJHSAOUDLIMIH-ZCFIWIBFSA-N -1 0 170.168 0.551 10 0 ACAERM CC(C)[C@@H](N=O)C(=O)[O-] 104723552 573216443 /nfs/dbraw/zinc/21/64/43/573216443.db2.gz MBGQSVGJHSCMFS-SCSAIBSYSA-N -1 0 131.131 0.862 10 0 ACAERM CC[C@](C)(CO)CC(=O)[O-] 104721162 573216459 /nfs/dbraw/zinc/21/64/59/573216459.db2.gz LJGLMNLDYXQGFW-ZETCQYMHSA-N -1 0 146.186 0.870 10 0 ACAERM CON[C@H](C(=O)[O-])C(C)C 115752512 573216477 /nfs/dbraw/zinc/21/64/77/573216477.db2.gz XUXNKAOUTOVWCM-YFKPBYRVSA-N -1 0 147.174 0.247 10 0 ACAERM C[C@@H]1C[C@H](O)C[C@@H]1C(=O)[O-] 104723352 573216523 /nfs/dbraw/zinc/21/65/23/573216523.db2.gz SOXSREWBRNOPCE-SRQIZXRXSA-N -1 0 144.170 0.478 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2CCO[C@H]21 104724874 573216537 /nfs/dbraw/zinc/21/65/37/573216537.db2.gz ZFWYFKBHAXZNRY-HSUXUTPPSA-N -1 0 142.154 0.496 10 0 ACAERM O=C([O-])COc1ccco1 104725981 573216604 /nfs/dbraw/zinc/21/66/04/573216604.db2.gz JNEZADRPZZIORA-UHFFFAOYSA-N -1 0 142.110 0.743 10 0 ACAERM CC[C@@H]1C[C@H](C(=O)[O-])CO1 104724599 573216609 /nfs/dbraw/zinc/21/66/09/573216609.db2.gz SVFMBRUHHSGBON-NTSWFWBYSA-N -1 0 144.170 0.886 10 0 ACAERM CC1=CCC[C@]1(O)C(=O)[O-] 104726094 573216620 /nfs/dbraw/zinc/21/66/20/573216620.db2.gz DJEIZKXCMNCSMN-SSDOTTSWSA-N -1 0 142.154 0.542 10 0 ACAERM C[C@H]1CO[C@](C)(C(=O)[O-])O1 104724619 573216634 /nfs/dbraw/zinc/21/66/34/573216634.db2.gz NGEGIUXCWQCTOS-NJGYIYPDSA-N -1 0 146.142 0.223 10 0 ACAERM O=C([O-])c1cc([C@H](O)C2CC2)[nH]n1 77598159 573216637 /nfs/dbraw/zinc/21/66/37/573216637.db2.gz FMEFVIRWDBXMPF-SSDOTTSWSA-N -1 0 182.179 0.551 10 0 ACAERM O=C([O-])[C@@H]1C=CSC=N1 104723231 573216644 /nfs/dbraw/zinc/21/66/44/573216644.db2.gz SBDHUIMLUVDIPW-BYPYZUCNSA-N -1 0 143.167 0.728 10 0 ACAERM O=C([O-])[C@H]1C[C@@]12C[C@@H]2CO 104717683 573216650 /nfs/dbraw/zinc/21/66/50/573216650.db2.gz SCZYTLZMKYYKCQ-WYDQCIBASA-N -1 0 142.154 0.090 10 0 ACAERM CC[C@@]1(C)C(=O)O[C@@H]1C(=O)[O-] 238308114 573217991 /nfs/dbraw/zinc/21/79/91/573217991.db2.gz UCNVLKJXVAJANS-CLZZGJSISA-N -1 0 158.153 0.413 10 0 ACAERM C[C@@H]1CO[C@](C)(C(=O)[O-])O1 104724616 573217580 /nfs/dbraw/zinc/21/75/80/573217580.db2.gz NGEGIUXCWQCTOS-XINAWCOVSA-N -1 0 146.142 0.223 10 0 ACAERM O=C([O-])[C@H]1CCCN1F 104723529 573217684 /nfs/dbraw/zinc/21/76/84/573217684.db2.gz KZMRGTASBWZPFC-SCSAIBSYSA-N -1 0 133.122 0.420 10 0 ACAERM CC(C)C(=NNO)C(=O)[O-] 104717652 573217692 /nfs/dbraw/zinc/21/76/92/573217692.db2.gz ANHXNVQNURYYKM-BYPYZUCNSA-N -1 0 146.146 0.367 10 0 ACAERM O=C([O-])C[C@H]1CC2(CC2)NC1=O 258588719 573217703 /nfs/dbraw/zinc/21/77/03/573217703.db2.gz SYLUFZKBBBPABO-YFKPBYRVSA-N -1 0 169.180 0.130 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])C[C@@H]1O 104726057 573217709 /nfs/dbraw/zinc/21/77/09/573217709.db2.gz LBXGBQDKZKMWJO-SRQIZXRXSA-N -1 0 144.170 0.478 10 0 ACAERM CC(=O)[C@]1(C)C[C@H]1C(=O)[O-] 104726107 573217714 /nfs/dbraw/zinc/21/77/14/573217714.db2.gz LVRMYWOVGWJFDL-FSPLSTOPSA-N -1 0 142.154 0.686 10 0 ACAERM O=C([O-])[C@@H]1C[C@@]12C[C@H]2CO 104717679 573217813 /nfs/dbraw/zinc/21/78/13/573217813.db2.gz SCZYTLZMKYYKCQ-KZLJYQGOSA-N -1 0 142.154 0.090 10 0 ACAERM COCC=C=CCC(=O)[O-] 104723268 573217867 /nfs/dbraw/zinc/21/78/67/573217867.db2.gz DYFGBDOWHDRLQT-UHFFFAOYSA-N -1 0 142.154 0.819 10 0 ACAERM CCN(O)[C@H](C)C(=O)[O-] 104723526 573217876 /nfs/dbraw/zinc/21/78/76/573217876.db2.gz ULJHZDOGYFZCRD-SCSAIBSYSA-N -1 0 133.147 0.171 10 0 ACAERM CC(C)(OC=O)C(=O)[O-] 104726018 573218680 /nfs/dbraw/zinc/21/86/80/573218680.db2.gz BXXOFUQIACXFIW-UHFFFAOYSA-N -1 0 132.115 0.023 10 0 ACAERM COc1cc(C(=O)[O-])no1 104726293 573218687 /nfs/dbraw/zinc/21/86/87/573218687.db2.gz ILSRUWJYXCEQCC-UHFFFAOYSA-N -1 0 143.098 0.381 10 0 ACAERM C[C@H](C(=O)C(=O)[O-])C1CC1 104719451 573218575 /nfs/dbraw/zinc/21/85/75/573218575.db2.gz GOQZUYWZFHFPBZ-BYPYZUCNSA-N -1 0 142.154 0.686 10 0 ACAERM N=C(CF)C(=O)[O-] 104719620 573218610 /nfs/dbraw/zinc/21/86/10/573218610.db2.gz OSYXANRNDYBMOU-UHFFFAOYSA-N -1 0 105.068 0.060 10 0 ACAERM CC[C@@](C)(C(=O)[O-])[C@H](C)O 104719236 573218616 /nfs/dbraw/zinc/21/86/16/573218616.db2.gz SGKHHGDPSTYYSC-CAHLUQPWSA-N -1 0 146.186 0.868 10 0 ACAERM CCC(=O)CC(=O)[O-] 104723392 573218702 /nfs/dbraw/zinc/21/87/02/573218702.db2.gz FFAGDVXXFLQLIM-ARJAWSKDSA-N -1 0 116.116 0.923 10 0 ACAERM CC(C)[C@@H](C)C(=O)C(=O)[O-] 104719290 573218715 /nfs/dbraw/zinc/21/87/15/573218715.db2.gz LJVGNAAEAOXGRU-RXMQYKEDSA-N -1 0 144.170 0.932 10 0 ACAERM C[C@@]1(CC(=O)[O-])COCO1 104724788 573218741 /nfs/dbraw/zinc/21/87/41/573218741.db2.gz LPKXMTOSOYHTOI-ZCFIWIBFSA-N -1 0 146.142 0.224 10 0 ACAERM C[C@]1(CC(=O)[O-])COCO1 104724784 573218757 /nfs/dbraw/zinc/21/87/57/573218757.db2.gz LPKXMTOSOYHTOI-LURJTMIESA-N -1 0 146.142 0.224 10 0 ACAERM C[C@H](O)CC[C@H](C)C(=O)[O-] 104721184 573218805 /nfs/dbraw/zinc/21/88/05/573218805.db2.gz NXWRHXKJQIAUPV-WDSKDSINSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@H]1OC[C@@H](C(=O)[O-])CO1 104721370 573218823 /nfs/dbraw/zinc/21/88/23/573218823.db2.gz ATHRQFYDHJBUIM-URHBZAFASA-N -1 0 146.142 0.080 10 0 ACAERM Nc1ccccc1[C@@H](O)CC(=O)[O-] 257974647 573219459 /nfs/dbraw/zinc/21/94/59/573219459.db2.gz ZAHKXWWWFXSZOY-QMMMGPOBSA-N -1 0 181.191 0.777 10 0 ACAERM Cc1nc([C@H](O)C(=O)[O-])n(C)c1C 74284173 573219442 /nfs/dbraw/zinc/21/94/42/573219442.db2.gz KSMFCUJTLNYEGW-LURJTMIESA-N -1 0 184.195 0.155 10 0 ACAERM CN(C)c1cc(C(=O)[O-])c[nH]c1=O 238308113 573219642 /nfs/dbraw/zinc/21/96/42/573219642.db2.gz HYLQSVRQOGDECG-UHFFFAOYSA-N -1 0 182.179 0.139 10 0 ACAERM CC(=O)C(CCO)C(=O)[O-] 104730540 573219689 /nfs/dbraw/zinc/21/96/89/573219689.db2.gz IERNHTZIVCRLLC-PLNGDYQASA-N -1 0 146.142 0.285 10 0 ACAERM C=COCC(=O)[O-] 104730760 573220160 /nfs/dbraw/zinc/22/01/60/573220160.db2.gz RPYQPOCMVAEGHP-UHFFFAOYSA-N -1 0 102.089 0.231 10 0 ACAERM CCC[C@@H](C(=O)[O-])N(C)N 104732039 573219742 /nfs/dbraw/zinc/21/97/42/573219742.db2.gz MAUQJJGTJWCQSH-YFKPBYRVSA-N -1 0 146.190 0.045 10 0 ACAERM O=C([O-])c1cc(CF)[nH]n1 104727732 573219764 /nfs/dbraw/zinc/21/97/64/573219764.db2.gz ADSQJDFSECLIEU-UHFFFAOYSA-N -1 0 144.105 0.577 10 0 ACAERM O=C([O-])CC1=C[C@@H](O)CC1 258594853 573219797 /nfs/dbraw/zinc/21/97/97/573219797.db2.gz UHXHVWURMUAVEK-LURJTMIESA-N -1 0 142.154 0.542 10 0 ACAERM C[C@H]1CC(=O)O[C@@H]1C(=O)[O-] 104730399 573219806 /nfs/dbraw/zinc/21/98/06/573219806.db2.gz INAFGHPXCKGWCI-UCORVYFPSA-N -1 0 144.126 0.023 10 0 ACAERM CO[C@H](C)CC(=O)CCC(=O)[O-] 129078628 573219846 /nfs/dbraw/zinc/21/98/46/573219846.db2.gz ZPPSRLQYKKLLLE-ZCFIWIBFSA-N -1 0 174.196 0.845 10 0 ACAERM CCC(=NNO)C(=O)[O-] 104727592 573219882 /nfs/dbraw/zinc/21/98/82/573219882.db2.gz NUGUUKMJKSXOIV-GSVOUGTGSA-N -1 0 132.119 0.121 10 0 ACAERM CC1(C)O[C@H]1CC(=O)[O-] 104729135 573219889 /nfs/dbraw/zinc/21/98/89/573219889.db2.gz NQLANPJAIKFEAJ-BYPYZUCNSA-N -1 0 130.143 0.639 10 0 ACAERM C[C@@H]1C[C@@H](F)[C@@H](C(=O)[O-])O1 104732089 573219923 /nfs/dbraw/zinc/21/99/23/573219923.db2.gz PRXNCSUWXYYRBY-WDCZJNDASA-N -1 0 148.133 0.587 10 0 ACAERM C[C@H]1CC[C@H](C(=O)[O-])OC1 104727771 573219996 /nfs/dbraw/zinc/21/99/96/573219996.db2.gz SYQDOLPKJJFZBL-NTSWFWBYSA-N -1 0 144.170 0.886 10 0 ACAERM CC[C@@]1(C)C(=O)O[C@H]1C(=O)[O-] 238308428 573219999 /nfs/dbraw/zinc/21/99/99/573219999.db2.gz UCNVLKJXVAJANS-MHTLYPKNSA-N -1 0 158.153 0.413 10 0 ACAERM O=C([O-])[C@H]1[C@H]2CC[C@H]21 104727596 573220004 /nfs/dbraw/zinc/22/00/04/573220004.db2.gz LGOIBBWJYJOSHI-ZXFHETKHSA-N -1 0 112.128 0.727 10 0 ACAERM CCO[P@@]([O-])(=NC(N)=O)OC 238308349 573220012 /nfs/dbraw/zinc/22/00/12/573220012.db2.gz NVIXYBLZTIUICG-LLVKDONJSA-N -1 0 182.116 0.446 10 0 ACAERM O=C([O-])c1c(O)cnn1[C@@H]1CCCO1 258592600 573220030 /nfs/dbraw/zinc/22/00/30/573220030.db2.gz QHUBOLZWUHSDCD-LURJTMIESA-N -1 0 198.178 0.596 10 0 ACAERM O=C([O-])C1=CC=C=NC=C1 104732159 573220218 /nfs/dbraw/zinc/22/02/18/573220218.db2.gz IOZIUHLRGYCAKM-UHFFFAOYSA-N -1 0 135.122 0.751 10 0 ACAERM CC[C@@H](C)OC(=O)C(=O)[O-] 104729370 573220244 /nfs/dbraw/zinc/22/02/44/573220244.db2.gz FKXTYAKDPRYBNS-SCSAIBSYSA-N -1 0 146.142 0.413 10 0 ACAERM COCC1=C(C(=O)[O-])CC1 104730621 573220354 /nfs/dbraw/zinc/22/03/54/573220354.db2.gz CVDMMBBFIHXZFU-UHFFFAOYSA-N -1 0 142.154 0.808 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])OC1 104727774 573220369 /nfs/dbraw/zinc/22/03/69/573220369.db2.gz SYQDOLPKJJFZBL-RITPCOANSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)OC=O 104730786 573220416 /nfs/dbraw/zinc/22/04/16/573220416.db2.gz SNTRWYKYXGRABS-CRCLSJGQSA-N -1 0 146.142 0.269 10 0 ACAERM CC(=O)O[C@H]1C[C@@H]1C(=O)[O-] 104727464 573220473 /nfs/dbraw/zinc/22/04/73/573220473.db2.gz UFEKXBOUPCRZML-WHFBIAKZSA-N -1 0 144.126 0.023 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])O[C@@H]1C 104728937 573220495 /nfs/dbraw/zinc/22/04/95/573220495.db2.gz RZZCANWDLQTAIY-HSUXUTPPSA-N -1 0 144.170 0.885 10 0 ACAERM Nc1cccc2cnc(C(=O)[O-])n12 258487754 573221702 /nfs/dbraw/zinc/22/17/02/573221702.db2.gz ZGLITIXFGKOXBV-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM C[C@@H]1CC[C@H](C(=O)[O-])OC1 104727767 573221564 /nfs/dbraw/zinc/22/15/64/573221564.db2.gz SYQDOLPKJJFZBL-PHDIDXHHSA-N -1 0 144.170 0.886 10 0 ACAERM O=C([O-])CC1=C[C@H](O)CC1 258594870 573221581 /nfs/dbraw/zinc/22/15/81/573221581.db2.gz UHXHVWURMUAVEK-ZCFIWIBFSA-N -1 0 142.154 0.542 10 0 ACAERM CCn1ccn(C/C=C\C(=O)[O-])c1=O 308318293 573221110 /nfs/dbraw/zinc/22/11/10/573221110.db2.gz GBKGPGUOHTZIBD-ARJAWSKDSA-N -1 0 196.206 0.311 10 0 ACAERM CC[C@H](C)OC(=O)C(=O)[O-] 104729371 573221163 /nfs/dbraw/zinc/22/11/63/573221163.db2.gz FKXTYAKDPRYBNS-BYPYZUCNSA-N -1 0 146.142 0.413 10 0 ACAERM O=C([O-])C12CC(C[C@H]1O)C2 104732074 573221193 /nfs/dbraw/zinc/22/11/93/573221193.db2.gz ATMANCXNHDMURX-KPPVHYKDSA-N -1 0 142.154 0.232 10 0 ACAERM C=C=C[C@](C)(O)C(=O)[O-] 104727712 573221238 /nfs/dbraw/zinc/22/12/38/573221238.db2.gz AESDBBSWAWQLDF-LURJTMIESA-N -1 0 128.127 0.163 10 0 ACAERM CCNc1n[nH]c(=O)cc1C(=O)[O-] 259382588 573221242 /nfs/dbraw/zinc/22/12/42/573221242.db2.gz HHCQNLBXTWDQQV-UHFFFAOYSA-N -1 0 183.167 0.312 10 0 ACAERM CC(=O)O[C@@H]1C[C@@H]1C(=O)[O-] 104727461 573221280 /nfs/dbraw/zinc/22/12/80/573221280.db2.gz UFEKXBOUPCRZML-CRCLSJGQSA-N -1 0 144.126 0.023 10 0 ACAERM O=C([O-])[C@@H]1OC[C@@H]2C[C@@H]21 104732311 573221285 /nfs/dbraw/zinc/22/12/85/573221285.db2.gz OYUOWEBAHMVBKK-VAYJURFESA-N -1 0 128.127 0.106 10 0 ACAERM O=C([O-])/C=C/[C@@H]1C=CCO1 104731964 573221337 /nfs/dbraw/zinc/22/13/37/573221337.db2.gz BKVKPMSCAYUSDZ-YUDCMIJISA-N -1 0 140.138 0.582 10 0 ACAERM C=C=C(C)[C@@](C)(O)C(=O)[O-] 104729276 573221390 /nfs/dbraw/zinc/22/13/90/573221390.db2.gz LQASKYALAILPOO-SSDOTTSWSA-N -1 0 142.154 0.553 10 0 ACAERM CCO[C@@H](CC(=O)[O-])OC 104729241 573221414 /nfs/dbraw/zinc/22/14/14/573221414.db2.gz RCEKEKDPSBYYHX-LURJTMIESA-N -1 0 148.158 0.470 10 0 ACAERM CN(C)c1cc(CC(=O)[O-])c(N)o1 238309104 573221418 /nfs/dbraw/zinc/22/14/18/573221418.db2.gz MLBGBGCIJHIGBR-UHFFFAOYSA-N -1 0 184.195 0.555 10 0 ACAERM COC(=O)N[C@H]1CC=CC[C@H]1C(=O)[O-] 238320820 573221473 /nfs/dbraw/zinc/22/14/73/573221473.db2.gz NMBQEMVYSCQODX-RQJHMYQMSA-N -1 0 199.206 0.762 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])O[C@@H]1C 104728945 573221485 /nfs/dbraw/zinc/22/14/85/573221485.db2.gz RZZCANWDLQTAIY-PBXRRBTRSA-N -1 0 144.170 0.885 10 0 ACAERM O=C([O-])C[C@H]1C=C[C@@H](O)C1 104732098 573222377 /nfs/dbraw/zinc/22/23/77/573222377.db2.gz XAFVCDVVDSBQPL-NTSWFWBYSA-N -1 0 142.154 0.398 10 0 ACAERM CO[C@H](CC(=O)[O-])C(C)=O 104733500 573221685 /nfs/dbraw/zinc/22/16/85/573221685.db2.gz SPVMAUDHIXZRTD-RXMQYKEDSA-N -1 0 146.142 0.065 10 0 ACAERM O=C([O-])C1C(=O)C=CC=C[C@H]1O 115846340 573221711 /nfs/dbraw/zinc/22/17/11/573221711.db2.gz ZIKMIOQUTYBLIS-RXMQYKEDSA-N -1 0 168.148 0.370 10 0 ACAERM C=C=C(C)[C@](C)(O)C(=O)[O-] 104729272 573221809 /nfs/dbraw/zinc/22/18/09/573221809.db2.gz LQASKYALAILPOO-ZETCQYMHSA-N -1 0 142.154 0.553 10 0 ACAERM O=C([O-])/C=C/[C@H]1C=CCO1 104731960 573221814 /nfs/dbraw/zinc/22/18/14/573221814.db2.gz BKVKPMSCAYUSDZ-FCJGRKLLSA-N -1 0 140.138 0.582 10 0 ACAERM O=C([O-])C1=CCCC[C@H]1O 104733703 573221821 /nfs/dbraw/zinc/22/18/21/573221821.db2.gz WVZDHSMETOPQHX-ZCFIWIBFSA-N -1 0 142.154 0.542 10 0 ACAERM O=C([O-])[C@@H](O)C1=CCCC1 104727451 573221829 /nfs/dbraw/zinc/22/18/29/573221829.db2.gz KLPVDROLQMPLPP-LURJTMIESA-N -1 0 142.154 0.542 10 0 ACAERM C[C@@H](CC(=O)c1cnn(C)n1)C(=O)[O-] 308518309 573221926 /nfs/dbraw/zinc/22/19/26/573221926.db2.gz PIIBYYNHFGULHK-YFKPBYRVSA-N -1 0 197.194 0.109 10 0 ACAERM C[C@H]1S[C@@H]1C(=O)[O-] 104727351 573221933 /nfs/dbraw/zinc/22/19/33/573221933.db2.gz HAJDLSWBCPEYJE-GBXIJSLDSA-N -1 0 118.157 0.575 10 0 ACAERM CC1=C[C@H](C(=O)[O-])O[C@@H]1C 104732077 573222061 /nfs/dbraw/zinc/22/20/61/573222061.db2.gz TZWLGOLVBKSRFO-PHDIDXHHSA-N -1 0 142.154 0.805 10 0 ACAERM C[C@@H](CO)CCC(=O)[O-] 104727802 573222069 /nfs/dbraw/zinc/22/20/69/573222069.db2.gz AYMYNTXNRTZIOG-RXMQYKEDSA-N -1 0 132.159 0.480 10 0 ACAERM CC=C=C(C)[C@H](O)C(=O)[O-] 104732145 573222077 /nfs/dbraw/zinc/22/20/77/573222077.db2.gz SKOXDOYUGZSUPE-RZKHNPSRSA-N -1 0 142.154 0.553 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])OC1=O 104734872 573222091 /nfs/dbraw/zinc/22/20/91/573222091.db2.gz VVRZSEJAVZUPSO-IUYQGCFVSA-N -1 0 144.126 0.023 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])OC1=O 104734870 573222113 /nfs/dbraw/zinc/22/21/13/573222113.db2.gz VVRZSEJAVZUPSO-QWWZWVQMSA-N -1 0 144.126 0.023 10 0 ACAERM CC1=CC[C@@H](C(=O)[O-])OC1 104727762 573222160 /nfs/dbraw/zinc/22/21/60/573222160.db2.gz NZFAZVOJWUREFM-LURJTMIESA-N -1 0 142.154 0.806 10 0 ACAERM C[C@H]1S[C@H]1C(=O)[O-] 104727346 573222293 /nfs/dbraw/zinc/22/22/93/573222293.db2.gz HAJDLSWBCPEYJE-PWNYCUMCSA-N -1 0 118.157 0.575 10 0 ACAERM C[C@H]1CC(=O)O[C@H]1C(=O)[O-] 104730402 573222326 /nfs/dbraw/zinc/22/23/26/573222326.db2.gz INAFGHPXCKGWCI-WVZVXSGGSA-N -1 0 144.126 0.023 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2C[C@@H]1[C@H](O)C2 104732180 573222351 /nfs/dbraw/zinc/22/23/51/573222351.db2.gz IOKIZVFIKDPDTM-SLPGGIOYSA-N -1 0 142.154 0.088 10 0 ACAERM CCO[P@@](=O)([O-])CCO 115811414 573223799 /nfs/dbraw/zinc/22/37/99/573223799.db2.gz BJWXRQUITKSDPA-UHFFFAOYSA-N -1 0 154.102 0.201 10 0 ACAERM C[C@H](OC=O)[C@H](C)C(=O)[O-] 104730785 573223307 /nfs/dbraw/zinc/22/33/07/573223307.db2.gz SNTRWYKYXGRABS-WHFBIAKZSA-N -1 0 146.142 0.269 10 0 ACAERM CO[C@@H](CC(=O)[O-])C(C)=O 104733502 573223320 /nfs/dbraw/zinc/22/33/20/573223320.db2.gz SPVMAUDHIXZRTD-YFKPBYRVSA-N -1 0 146.142 0.065 10 0 ACAERM CC1=CC[C@H](C(=O)[O-])OC1 104727757 573223342 /nfs/dbraw/zinc/22/33/42/573223342.db2.gz NZFAZVOJWUREFM-ZCFIWIBFSA-N -1 0 142.154 0.806 10 0 ACAERM C[C@H](O)[C@@H]1C[C@@H]1C(=O)[O-] 104730710 573223355 /nfs/dbraw/zinc/22/33/55/573223355.db2.gz SVSWUJFENQZMSU-YUPRTTJUSA-N -1 0 130.143 0.088 10 0 ACAERM C=C(C(=O)[O-])N(C)C(C)=O 104732015 573223360 /nfs/dbraw/zinc/22/33/60/573223360.db2.gz BVZVYGWOYRJDQG-UHFFFAOYSA-N -1 0 143.142 0.063 10 0 ACAERM CCC[C@H](C(=O)[O-])N(C)N 104732041 573223420 /nfs/dbraw/zinc/22/34/20/573223420.db2.gz MAUQJJGTJWCQSH-RXMQYKEDSA-N -1 0 146.190 0.045 10 0 ACAERM CCPCC(=O)[O-] 104729048 573223429 /nfs/dbraw/zinc/22/34/29/573223429.db2.gz IQWYYIQTIYLVMP-UHFFFAOYSA-N -1 0 120.088 0.769 10 0 ACAERM C[C@](O)(Cc1ccccn1)C(=O)[O-] 258594857 573223448 /nfs/dbraw/zinc/22/34/48/573223448.db2.gz MPZAUCMKYXFERY-VIFPVBQESA-N -1 0 181.191 0.460 10 0 ACAERM C[C@H]1CC[C@@H](C(=O)[O-])OC1 104727778 573223466 /nfs/dbraw/zinc/22/34/66/573223466.db2.gz SYQDOLPKJJFZBL-WDSKDSINSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@@](O)(Cc1ccccn1)C(=O)[O-] 258594854 573223471 /nfs/dbraw/zinc/22/34/71/573223471.db2.gz MPZAUCMKYXFERY-SECBINFHSA-N -1 0 181.191 0.460 10 0 ACAERM O=C([O-])c1nonc1Cl 104729291 573223481 /nfs/dbraw/zinc/22/34/81/573223481.db2.gz VWUOZGGKWACSEH-UHFFFAOYSA-N -1 0 148.505 0.421 10 0 ACAERM CC/C(=C/C(=O)[O-])[C@H](C)O 104729113 573223517 /nfs/dbraw/zinc/22/35/17/573223517.db2.gz AYLSMXXAPGHLJD-YIWIKUPCSA-N -1 0 144.170 0.788 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2C[C@H](O)[C@@H]1C2 104732184 573223524 /nfs/dbraw/zinc/22/35/24/573223524.db2.gz IOKIZVFIKDPDTM-DPYQTVNSSA-N -1 0 142.154 0.088 10 0 ACAERM C[C@@H]1CN(C(=O)/C=C/C(=O)[O-])C[C@@H]1C 86010296 573223560 /nfs/dbraw/zinc/22/35/60/573223560.db2.gz DXFUNYOKIVGDFG-ZKMUWOAOSA-N -1 0 197.234 0.742 10 0 ACAERM C[C@@H](O)/C=C/CCC(=O)[O-] 104729203 573223596 /nfs/dbraw/zinc/22/35/96/573223596.db2.gz VPUPJGTWCSYLOM-QMVXTRQFSA-N -1 0 144.170 0.788 10 0 ACAERM CCC(=NNO)C(=O)[O-] 104727588 573223563 /nfs/dbraw/zinc/22/35/63/573223563.db2.gz NUGUUKMJKSXOIV-VKHMYHEASA-N -1 0 132.119 0.121 10 0 ACAERM C/C=C/CCC(=O)C(=O)[O-] 104732060 573223588 /nfs/dbraw/zinc/22/35/88/573223588.db2.gz KCUUTTUAYCWJME-NSCUHMNNSA-N -1 0 142.154 0.996 10 0 ACAERM C/C(=C/C[C@H](C)O)C(=O)[O-] 104735248 573224404 /nfs/dbraw/zinc/22/44/04/573224404.db2.gz ULLLJOGNYWAUJL-LMXCLXGDSA-N -1 0 144.170 0.788 10 0 ACAERM CNC(=O)C(C)(C)[C@H](C)C(=O)[O-] 238320834 573224487 /nfs/dbraw/zinc/22/44/87/573224487.db2.gz PDLQTPKIIQNASC-RXMQYKEDSA-N -1 0 173.212 0.479 10 0 ACAERM CO/C=C/C=C\C(=O)[O-] 104736738 573226698 /nfs/dbraw/zinc/22/66/98/573226698.db2.gz YWOQEVRXWCTXSQ-VOERYJCWSA-N -1 0 128.127 0.787 10 0 ACAERM Cc1noc(N(CC(=O)[O-])C(C)C)n1 107189152 573226254 /nfs/dbraw/zinc/22/62/54/573226254.db2.gz UIWUKFXEDDCGGZ-UHFFFAOYSA-N -1 0 199.210 0.677 10 0 ACAERM Cc1noc(N(C)C(C)(C)C(=O)[O-])n1 107189163 573226328 /nfs/dbraw/zinc/22/63/28/573226328.db2.gz OELQKVNFRGYBFJ-UHFFFAOYSA-N -1 0 199.210 0.677 10 0 ACAERM O=C([O-])[C@]12NCCC[C@H]1C2(F)F 642880358 573226486 /nfs/dbraw/zinc/22/64/86/573226486.db2.gz YICLAYLYKLJADT-INEUFUBQSA-N -1 0 177.150 0.458 10 0 ACAERM O=C([O-])/C=C\Cn1cnc(C2CC2)n1 308520255 573227522 /nfs/dbraw/zinc/22/75/22/573227522.db2.gz XKUFJDXQLWSGPB-UPHRSURJSA-N -1 0 193.206 0.796 10 0 ACAERM CC1=CC[C@@](O)(C(=O)[O-])C1 104736939 573227176 /nfs/dbraw/zinc/22/71/76/573227176.db2.gz UYJYIPNJSCUYNX-ZETCQYMHSA-N -1 0 142.154 0.542 10 0 ACAERM O=C([O-])/C=C/Cn1cnc(C2CC2)n1 308520254 573227343 /nfs/dbraw/zinc/22/73/43/573227343.db2.gz XKUFJDXQLWSGPB-OWOJBTEDSA-N -1 0 193.206 0.796 10 0 ACAERM O=C1CN=C(C(=O)[O-])O1 104736873 573227344 /nfs/dbraw/zinc/22/73/44/573227344.db2.gz DKGWLMWDCAIODC-UHFFFAOYSA-N -1 0 129.071 0.078 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnoc1 82838190 573227347 /nfs/dbraw/zinc/22/73/47/573227347.db2.gz QHHXXDKASHINHJ-SCSAIBSYSA-N -1 0 141.126 0.863 10 0 ACAERM C/C(=C\C=C\CO)C(=O)[O-] 104735283 573227403 /nfs/dbraw/zinc/22/74/03/573227403.db2.gz FGKDWQATUPJETL-WJPDYIDTSA-N -1 0 142.154 0.566 10 0 ACAERM O=Cc1cc(O)cc(C(=O)[O-])c1O 115882484 573227540 /nfs/dbraw/zinc/22/75/40/573227540.db2.gz SWNQLPVKXNFEPP-UHFFFAOYSA-N -1 0 182.131 0.609 10 0 ACAERM COC(=O)[C@H]1CC=C[C@H](C(=O)[O-])C1 238321547 573227423 /nfs/dbraw/zinc/22/74/23/573227423.db2.gz OCGKQTNFYXKFFM-BQBZGAKWSA-N -1 0 184.191 0.826 10 0 ACAERM O=C([O-])[C@]1(O)[C@H]2CCC[C@H]21 104735068 573228486 /nfs/dbraw/zinc/22/84/86/573228486.db2.gz YBVGGHUQCRMWGJ-CNYLLVADSA-N -1 0 142.154 0.232 10 0 ACAERM CN1C(=O)N[C@](C)(C(=O)[O-])C1(C)C 238321642 573228250 /nfs/dbraw/zinc/22/82/50/573228250.db2.gz ZIPGGJXVIUXLKZ-MRVPVSSYSA-N -1 0 186.211 0.263 10 0 ACAERM CC[C@@](C)(CON)C(=O)[O-] 258597341 573228302 /nfs/dbraw/zinc/22/83/02/573228302.db2.gz UNUAXHRHKJQSSJ-LURJTMIESA-N -1 0 147.174 0.378 10 0 ACAERM CC[C@](C)(CON)C(=O)[O-] 258597353 573228353 /nfs/dbraw/zinc/22/83/53/573228353.db2.gz UNUAXHRHKJQSSJ-ZCFIWIBFSA-N -1 0 147.174 0.378 10 0 ACAERM C/C(=C\C=C\C(=O)[O-])CO 104735279 573228444 /nfs/dbraw/zinc/22/84/44/573228444.db2.gz CPOTTWTZQDXMJQ-PIXFVPMGSA-N -1 0 142.154 0.566 10 0 ACAERM C/C=C(\OC(C)=O)C(=O)[O-] 104736646 573228450 /nfs/dbraw/zinc/22/84/50/573228450.db2.gz DMZPWBTUMHDJNK-HYXAFXHYSA-N -1 0 144.126 0.538 10 0 ACAERM O=C1COC(C(=O)[O-])C1=O 104734895 573229249 /nfs/dbraw/zinc/22/92/49/573229249.db2.gz PXSHYMDFJMPGPY-UHFFFAOYSA-N -1 0 144.082 0.389 10 0 ACAERM CCNC(=O)c1oncc1C(=O)[O-] 258240180 573230634 /nfs/dbraw/zinc/23/06/34/573230634.db2.gz ZSQDPOJCQPAZLC-UHFFFAOYSA-N -1 0 184.151 0.123 10 0 ACAERM C/C=C\C(=O)OCC(=O)[N-]OCC 308313055 573230894 /nfs/dbraw/zinc/23/08/94/573230894.db2.gz UBYIKQJBUOHQIM-HYXAFXHYSA-N -1 0 187.195 0.173 10 0 ACAERM O=C([O-])c1ccn2c1OCC2 82841878 573231113 /nfs/dbraw/zinc/23/11/13/573231113.db2.gz GPYJEWWCFYUIFB-UHFFFAOYSA-N -1 0 153.137 0.579 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2CCCN2C1=O 257977524 573231160 /nfs/dbraw/zinc/23/11/60/573231160.db2.gz JGFVLMSTSIKWPW-RNFRBKRXSA-N -1 0 183.207 0.472 10 0 ACAERM C/C=C/C(=O)OCC(=O)[N-]OCC 308313054 573231185 /nfs/dbraw/zinc/23/11/85/573231185.db2.gz UBYIKQJBUOHQIM-HWKANZROSA-N -1 0 187.195 0.173 10 0 ACAERM O=C([O-])[C@@H](O)C[C@H]1CCCO1 91388912 573231302 /nfs/dbraw/zinc/23/13/02/573231302.db2.gz YANAYWPSRRUZFP-RITPCOANSA-N -1 0 160.169 0.001 10 0 ACAERM CC[C@H](C(=O)[O-])[S@](=O)CCF 162552691 573232172 /nfs/dbraw/zinc/23/21/72/573232172.db2.gz YLMLPWGYURBBJI-GCXOYZPQSA-N -1 0 182.216 0.568 10 0 ACAERM C[C@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O)[C@@H]12 104888446 573231382 /nfs/dbraw/zinc/23/13/82/573231382.db2.gz DKGYTSKPMLWLEI-CVUIIHQFSA-N -1 0 198.218 0.966 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]2CCCN2C1=O 257977529 573231455 /nfs/dbraw/zinc/23/14/55/573231455.db2.gz JGFVLMSTSIKWPW-RQJHMYQMSA-N -1 0 183.207 0.472 10 0 ACAERM CCO[N-]C(=O)[C@H](O)CC(C)(C)C 308313950 573231467 /nfs/dbraw/zinc/23/14/67/573231467.db2.gz UWCSJOXIKMBKDQ-SSDOTTSWSA-N -1 0 189.255 0.851 10 0 ACAERM CCO[N-]C(=O)[C@@H](O)CC(C)(C)C 308313951 573231503 /nfs/dbraw/zinc/23/15/03/573231503.db2.gz UWCSJOXIKMBKDQ-ZETCQYMHSA-N -1 0 189.255 0.851 10 0 ACAERM CC[C@H]1C[C@@]1(C(=O)[O-])C(=O)OC 238322817 573231540 /nfs/dbraw/zinc/23/15/40/573231540.db2.gz PJSZLFVJKMKLIZ-YLWLKBPMSA-N -1 0 172.180 0.660 10 0 ACAERM NNc1c(F)cccc1C(=O)[O-] 123883336 573231551 /nfs/dbraw/zinc/23/15/51/573231551.db2.gz SCAHQZJCMQKAMD-UHFFFAOYSA-N -1 0 170.143 0.810 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2CCCN2C1=O 257977518 573231650 /nfs/dbraw/zinc/23/16/50/573231650.db2.gz JGFVLMSTSIKWPW-NKWVEPMBSA-N -1 0 183.207 0.472 10 0 ACAERM C[C@H]1CCO[C@](C)(C(=O)[O-])O1 197224183 573231959 /nfs/dbraw/zinc/23/19/59/573231959.db2.gz CGTRPMFYCNSWNJ-FSPLSTOPSA-N -1 0 160.169 0.613 10 0 ACAERM Cc1cc(C(=O)[O-])c(F)nn1 82844901 573232243 /nfs/dbraw/zinc/23/22/43/573232243.db2.gz BAPDWUKWRUTNKM-UHFFFAOYSA-N -1 0 156.116 0.622 10 0 ACAERM C[C@@H]1CN(C(=O)CC(=O)[O-])C[C@H]1C 86017374 573232623 /nfs/dbraw/zinc/23/26/23/573232623.db2.gz QVZHPFUWNBIYGI-RNFRBKRXSA-N -1 0 185.223 0.576 10 0 ACAERM Cc1nn2ccncc2c1C(=O)[O-] 257977407 573232746 /nfs/dbraw/zinc/23/27/46/573232746.db2.gz JEMYCKLLEPBMHI-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM COCc1cc(C)c(C(=O)[O-])c(=O)[nH]1 238323283 573232800 /nfs/dbraw/zinc/23/28/00/573232800.db2.gz FZZFYOXIIYOCPL-UHFFFAOYSA-N -1 0 197.190 0.940 10 0 ACAERM CCOC(=O)[C@H](C)n1cc([O-])cn1 259604099 573232966 /nfs/dbraw/zinc/23/29/66/573232966.db2.gz DBSQHTIVWSTZPA-LURJTMIESA-N -1 0 184.195 0.713 10 0 ACAERM CNc1nc(NC2CC2)[n-]c(=S)n1 238323072 573233256 /nfs/dbraw/zinc/23/32/56/573233256.db2.gz OCJGKJZECRITNC-UHFFFAOYSA-N -1 0 197.267 0.776 10 0 ACAERM Cc1cn2[nH]c(=O)c(C(=O)[O-])c2s1 257977533 573233517 /nfs/dbraw/zinc/23/35/17/573233517.db2.gz JGGGVPXMOWLPDI-UHFFFAOYSA-N -1 0 198.203 0.696 10 0 ACAERM C[C@@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O)[C@H]21 104888441 573233567 /nfs/dbraw/zinc/23/35/67/573233567.db2.gz DKGYTSKPMLWLEI-OTKUIEDOSA-N -1 0 198.218 0.966 10 0 ACAERM O=C(NCC1(C(=O)[O-])CC1)N1CCC1 308525597 573233609 /nfs/dbraw/zinc/23/36/09/573233609.db2.gz IWTJQXVNXPOXAZ-UHFFFAOYSA-N -1 0 198.222 0.267 10 0 ACAERM C[C@H]1C(=O)N(CCC(=O)[O-])C(=O)[C@@H]1C 86016342 573233884 /nfs/dbraw/zinc/23/38/84/573233884.db2.gz KFYQHCPOQIMOMF-PHDIDXHHSA-N -1 0 199.206 0.102 10 0 ACAERM O=C([O-])C[C@@H]1CCN(C2CC2)C(=O)O1 259389847 573233981 /nfs/dbraw/zinc/23/39/81/573233981.db2.gz QUWUSUCZJGDUSG-ZETCQYMHSA-N -1 0 199.206 0.834 10 0 ACAERM CCC1(c2nnnn2CC(=O)[O-])CC1 308524869 573234002 /nfs/dbraw/zinc/23/40/02/573234002.db2.gz IQMVMLOQQDDJIW-UHFFFAOYSA-N -1 0 196.210 0.199 10 0 ACAERM O=C([O-])C1(C2CCOCC2)COC1 259389436 573234845 /nfs/dbraw/zinc/23/48/45/573234845.db2.gz WQTWVIJSJTYFBV-UHFFFAOYSA-N -1 0 186.207 0.514 10 0 ACAERM Cc1c(C(=O)[O-])ncnc1N(C)C 238323574 573234852 /nfs/dbraw/zinc/23/48/52/573234852.db2.gz LCTCTXDAZOUKLY-UHFFFAOYSA-N -1 0 181.195 0.549 10 0 ACAERM COC(=O)[C@H]1CCC=C[C@H]1C(=O)[O-] 238322525 573234943 /nfs/dbraw/zinc/23/49/43/573234943.db2.gz IROJAMLEZXAGPN-RQJHMYQMSA-N -1 0 184.191 0.826 10 0 ACAERM CNc1nnc(SC)cc1C(=O)[O-] 259389987 573236111 /nfs/dbraw/zinc/23/61/11/573236111.db2.gz HPWVNVBSXDOZAL-UHFFFAOYSA-N -1 0 199.235 0.938 10 0 ACAERM O=C([O-])C1=CC=C2NC=CC=C2O1 115985668 573237738 /nfs/dbraw/zinc/23/77/38/573237738.db2.gz JAXINLMFBAOCEM-UHFFFAOYSA-N -1 0 177.159 0.870 10 0 ACAERM CCc1nn(C)cc1CC(=O)[O-] 82853430 573237809 /nfs/dbraw/zinc/23/78/09/573237809.db2.gz BIAPTRPUBSSXBB-UHFFFAOYSA-N -1 0 168.196 0.610 10 0 ACAERM CCO[N-]C(=O)C(F)(F)C(C)(C)O 308315699 573237731 /nfs/dbraw/zinc/23/77/31/573237731.db2.gz WOAPLSNDGRJNJV-UHFFFAOYSA-N -1 0 197.181 0.460 10 0 ACAERM CNC(=O)c1ncsc1C(=O)[O-] 257976562 573237868 /nfs/dbraw/zinc/23/78/68/573237868.db2.gz WHWJBKUCXFBIHT-UHFFFAOYSA-N -1 0 186.192 0.201 10 0 ACAERM COC[C@H](C(=O)[O-])N1CC[C@@H](F)C1 689936051 573238102 /nfs/dbraw/zinc/23/81/02/573238102.db2.gz ONWOCXABIHVIPZ-RNFRBKRXSA-N -1 0 191.202 0.130 10 0 ACAERM C[C@H](CN(C)Cc1ncon1)C(=O)[O-] 42705262 573238545 /nfs/dbraw/zinc/23/85/45/573238545.db2.gz BJUCBIQLAVSUGZ-ZCFIWIBFSA-N -1 0 199.210 0.222 10 0 ACAERM C=Cc1cn(CCCC(=O)[O-])nn1 238635202 573239936 /nfs/dbraw/zinc/23/99/36/573239936.db2.gz SLKOPBKPANSUIH-UHFFFAOYSA-N -1 0 181.195 0.786 10 0 ACAERM COC[C@@H](C(=O)[O-])N1CC[C@H](F)C1 689936046 573239997 /nfs/dbraw/zinc/23/99/97/573239997.db2.gz ONWOCXABIHVIPZ-BQBZGAKWSA-N -1 0 191.202 0.130 10 0 ACAERM CC[C@]12C[C@@]1(C(=O)[O-])COC2=O 238314510 573240152 /nfs/dbraw/zinc/24/01/52/573240152.db2.gz WDLSQVUUBKBWBC-SFYZADRCSA-N -1 0 170.164 0.414 10 0 ACAERM NO[C@H](CC(=O)[O-])C1CC1 258488517 573240429 /nfs/dbraw/zinc/24/04/29/573240429.db2.gz JXFUZNJGNRVLFL-RXMQYKEDSA-N -1 0 145.158 0.130 10 0 ACAERM CNc1cc(NCCC(=O)[O-])ncn1 259045730 573241150 /nfs/dbraw/zinc/24/11/50/573241150.db2.gz VHDIYKCVLBTUAU-UHFFFAOYSA-N -1 0 196.210 0.405 10 0 ACAERM COC(C)(C)c1nc(N)cc(=O)[nH]1 86071154 573241704 /nfs/dbraw/zinc/24/17/04/573241704.db2.gz FYYBNRBVDQZHKS-UHFFFAOYSA-N -1 0 183.211 0.234 10 0 ACAERM Cc1sc(N)nc1CC(=O)[O-] 116121261 573241922 /nfs/dbraw/zinc/24/19/22/573241922.db2.gz BPCFGOYREXZKLH-UHFFFAOYSA-N -1 0 172.209 0.661 10 0 ACAERM CCCS[C@H](O)C(=O)[O-] 116089067 573242421 /nfs/dbraw/zinc/24/24/21/573242421.db2.gz UJHOPFKLIDUYEW-YFKPBYRVSA-N -1 0 150.199 0.533 10 0 ACAERM CCNC(=O)NC[C@H]1C[C@@H]1C(=O)[O-] 715265213 573242501 /nfs/dbraw/zinc/24/25/01/573242501.db2.gz UYOFCKPJPUHKSL-RITPCOANSA-N -1 0 186.211 0.026 10 0 ACAERM COC(C)(C)c1nc(O)c(C)c(=O)[nH]1 86071220 573243896 /nfs/dbraw/zinc/24/38/96/573243896.db2.gz KZXCHCDSJNLVOE-UHFFFAOYSA-N -1 0 198.222 0.665 10 0 ACAERM NC(=O)c1ccc(/C=C\C(=O)[O-])cn1 213140271 573243999 /nfs/dbraw/zinc/24/39/99/573243999.db2.gz UBWOFSLZMXLAKI-RQOWECAXSA-N -1 0 192.174 0.278 10 0 ACAERM Cc1ccnc([C@@H]2C[C@@H]2C(=O)[O-])n1 259042874 573244831 /nfs/dbraw/zinc/24/48/31/573244831.db2.gz ILTZQBVSFCEKSL-RQJHMYQMSA-N -1 0 178.191 0.973 10 0 ACAERM Cc1c[nH]c(C2(C(=O)[O-])COC2)n1 259046431 573244862 /nfs/dbraw/zinc/24/48/62/573244862.db2.gz IEWMQACALPJKBQ-UHFFFAOYSA-N -1 0 182.179 0.071 10 0 ACAERM COC(C)(C)c1nccc(=O)[nH]1 86071200 573244970 /nfs/dbraw/zinc/24/49/70/573244970.db2.gz HAYOIAUWQPWXED-UHFFFAOYSA-N -1 0 168.196 0.651 10 0 ACAERM CCCS[C@@H](O)C(=O)[O-] 116089065 573245042 /nfs/dbraw/zinc/24/50/42/573245042.db2.gz UJHOPFKLIDUYEW-RXMQYKEDSA-N -1 0 150.199 0.533 10 0 ACAERM CNC(=O)[C@@H]1C[C@@H](CC(=O)[O-])C1(C)C 238316421 573246240 /nfs/dbraw/zinc/24/62/40/573246240.db2.gz WURQBBLWKUAALD-BQBZGAKWSA-N -1 0 199.250 0.869 10 0 ACAERM COC(=O)C[C@H](F)CC(=O)[O-] 258609415 573246318 /nfs/dbraw/zinc/24/63/18/573246318.db2.gz VPPRVALMGSLTOX-SCSAIBSYSA-N -1 0 164.132 0.362 10 0 ACAERM COC(=O)N[C@@H]1CC=CC[C@@H]1C(=O)[O-] 238317248 573246320 /nfs/dbraw/zinc/24/63/20/573246320.db2.gz NMBQEMVYSCQODX-NKWVEPMBSA-N -1 0 199.206 0.762 10 0 ACAERM CC(C)(C)O[N-]C(=O)C(F)(F)CN 308322165 573249183 /nfs/dbraw/zinc/24/91/83/573249183.db2.gz CBWDMZMOZXDFQV-UHFFFAOYSA-N -1 0 196.197 0.427 10 0 ACAERM COC(=O)N[C@@H]1CC=CC[C@H]1C(=O)[O-] 238317270 573248086 /nfs/dbraw/zinc/24/80/86/573248086.db2.gz NMBQEMVYSCQODX-RNFRBKRXSA-N -1 0 199.206 0.762 10 0 ACAERM CC1=C(C(=O)[O-])C(=O)N(C)C1(C)C 238316682 573248300 /nfs/dbraw/zinc/24/83/00/573248300.db2.gz KDCVGCNXVWVCAV-UHFFFAOYSA-N -1 0 183.207 0.638 10 0 ACAERM N#C[N-]C(=O)[C@@H](N)c1ccccc1 86075871 573248478 /nfs/dbraw/zinc/24/84/78/573248478.db2.gz MPCYJKUOQZUZIP-QMMMGPOBSA-N -1 0 175.191 0.284 10 0 ACAERM O=C([O-])C1(C2COC2)CC1 259392719 573248559 /nfs/dbraw/zinc/24/85/59/573248559.db2.gz JYUGFZNMZJEGPH-UHFFFAOYSA-N -1 0 142.154 0.498 10 0 ACAERM COC(=O)[C@]1(C(=O)[O-])CC12CCC2 116168951 573248773 /nfs/dbraw/zinc/24/87/73/573248773.db2.gz SWEOSVRBADSQPS-SECBINFHSA-N -1 0 184.191 0.804 10 0 ACAERM CNC(=O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C 238316707 573249024 /nfs/dbraw/zinc/24/90/24/573249024.db2.gz WURQBBLWKUAALD-RQJHMYQMSA-N -1 0 199.250 0.869 10 0 ACAERM O=C([O-])C[C@H](F)[C@H]1CCOC1 258609561 573249066 /nfs/dbraw/zinc/24/90/66/573249066.db2.gz VSEOPUVZKCKOEV-WDSKDSINSA-N -1 0 162.160 0.836 10 0 ACAERM CCC1=C(C(=O)[O-])[C@H](C)NC(=O)N1 258608972 573249846 /nfs/dbraw/zinc/24/98/46/573249846.db2.gz PBRNBPZOCPTODK-BYPYZUCNSA-N -1 0 184.195 0.436 10 0 ACAERM CCC1=C(C(=O)[O-])[C@@H](C)NC(=O)N1 258608976 573249928 /nfs/dbraw/zinc/24/99/28/573249928.db2.gz PBRNBPZOCPTODK-SCSAIBSYSA-N -1 0 184.195 0.436 10 0 ACAERM N[C@H](C(=O)[O-])c1cc2cc[nH]c2o1 82872117 573250022 /nfs/dbraw/zinc/25/00/22/573250022.db2.gz KWFMAGHIFVTEBE-LURJTMIESA-N -1 0 180.163 0.845 10 0 ACAERM C[C@@]12CC[C@@H](C[C@@H]1O)[C@H]2C(=O)[O-] 105281951 573250108 /nfs/dbraw/zinc/25/01/08/573250108.db2.gz BCFLFBCMRFNNSK-BMLSCUAFSA-N -1 0 170.208 0.868 10 0 ACAERM Cn1ncc(CC(=O)[O-])c1F 258609494 573250788 /nfs/dbraw/zinc/25/07/88/573250788.db2.gz VQUNUQJVRDQRFT-UHFFFAOYSA-N -1 0 158.132 0.186 10 0 ACAERM COC(C)(C)c1nc(C(=O)[O-])c[nH]1 86075162 573250811 /nfs/dbraw/zinc/25/08/11/573250811.db2.gz GRDDRHYWFNVURX-UHFFFAOYSA-N -1 0 184.195 0.989 10 0 ACAERM CC1(C(=O)[O-])CC(O)C1 259052076 573251262 /nfs/dbraw/zinc/25/12/62/573251262.db2.gz AYTGJXQAIOPLNQ-UHFFFAOYSA-N -1 0 130.143 0.232 10 0 ACAERM COC(C)(C)c1nc(C[NH3+])cc(=O)[nH]1 86075605 573251275 /nfs/dbraw/zinc/25/12/75/573251275.db2.gz YHMRBZDOAFXXIN-UHFFFAOYSA-N -1 0 197.238 0.110 10 0 ACAERM N#C[N-]C(=O)Cc1cccc(N)c1 86075804 573251360 /nfs/dbraw/zinc/25/13/60/573251360.db2.gz FOTGHZDOLBCZAI-UHFFFAOYSA-N -1 0 175.191 0.409 10 0 ACAERM COC(C)(C)c1noc(=NN)[n-]1 86075193 573251412 /nfs/dbraw/zinc/25/14/12/573251412.db2.gz COILWSSERMVSOU-UHFFFAOYSA-N -1 0 172.188 0.237 10 0 ACAERM O=C([O-])[C@@H]1COCc2ccnn21 258613462 573252358 /nfs/dbraw/zinc/25/23/58/573252358.db2.gz WAQKQCDFYSXRLR-LURJTMIESA-N -1 0 168.152 0.039 10 0 ACAERM O=C([O-])C[C@@H](CO)C1CCC1 258611291 573252386 /nfs/dbraw/zinc/25/23/86/573252386.db2.gz VWXJBKZIQHBXCB-ZETCQYMHSA-N -1 0 158.197 0.870 10 0 ACAERM CCc1nn(C)c(C=O)c1C(=O)[O-] 642883667 573252421 /nfs/dbraw/zinc/25/24/21/573252421.db2.gz GECRTYCHUGILDV-UHFFFAOYSA-N -1 0 182.179 0.493 10 0 ACAERM N#C[N-]C(=O)COc1cccc(F)c1 86076941 573252422 /nfs/dbraw/zinc/25/24/22/573252422.db2.gz IRWZRBFNXXGDIX-UHFFFAOYSA-N -1 0 194.165 0.802 10 0 ACAERM COc1ccc(C(=O)NC#N)c([O-])c1 86076765 573252456 /nfs/dbraw/zinc/25/24/56/573252456.db2.gz WBSGKKQPGULXOP-UHFFFAOYSA-N -1 0 192.174 0.612 10 0 ACAERM N#C[N-]C(=O)C1CCOCC1 86077677 573252476 /nfs/dbraw/zinc/25/24/76/573252476.db2.gz WPJNFCZRMLEJOK-UHFFFAOYSA-N -1 0 154.169 0.010 10 0 ACAERM O=C([O-])c1nnc2n1CC1(CC2)CC1 642883321 573252540 /nfs/dbraw/zinc/25/25/40/573252540.db2.gz PUOCDDWCVOCFHD-UHFFFAOYSA-N -1 0 193.206 0.703 10 0 ACAERM N#C[N-]C(=O)CC[C@H]1CCCO1 86077118 573253688 /nfs/dbraw/zinc/25/36/88/573253688.db2.gz ILYLWCRXOGMYIY-SSDOTTSWSA-N -1 0 168.196 0.543 10 0 ACAERM O=C([O-])[C@H](O)c1cccc2ocnc12 257979282 573252562 /nfs/dbraw/zinc/25/25/62/573252562.db2.gz DOTPASLVOZZNEG-MRVPVSSYSA-N -1 0 193.158 0.946 10 0 ACAERM Cc1cccc(C(=O)NC#N)c1[O-] 86077554 573252586 /nfs/dbraw/zinc/25/25/86/573252586.db2.gz PZPNHHAALLOWIQ-UHFFFAOYSA-N -1 0 176.175 0.912 10 0 ACAERM N#C[N-]C(=O)[C@@H]1Cc2ccccc21 86076980 573252769 /nfs/dbraw/zinc/25/27/69/573252769.db2.gz RLBRTSUCGUHAFP-SECBINFHSA-N -1 0 172.187 0.924 10 0 ACAERM N#C[N-]C(=O)[C@@H]1Cc2ccccc2O1 86077035 573252776 /nfs/dbraw/zinc/25/27/76/573252776.db2.gz WLQPPZLREKQVGN-VIFPVBQESA-N -1 0 188.186 0.587 10 0 ACAERM CC(C)n1ncc(C(=O)[O-])n1 116158708 573252803 /nfs/dbraw/zinc/25/28/03/573252803.db2.gz DVVZMPOKRLBOJT-UHFFFAOYSA-N -1 0 155.157 0.557 10 0 ACAERM CC(C)c1nccn1C[C@@H](O)C(=O)[O-] 308529845 573252829 /nfs/dbraw/zinc/25/28/29/573252829.db2.gz QHHVLCHNEXNQIN-SSDOTTSWSA-N -1 0 198.222 0.452 10 0 ACAERM N#C[N-]C(=O)COc1ccccc1 86077551 573252877 /nfs/dbraw/zinc/25/28/77/573252877.db2.gz RZNZMEFZPYRNFK-UHFFFAOYSA-N -1 0 176.175 0.663 10 0 ACAERM CN1C(=O)CC[C@]12C[C@@H]2C(=O)[O-] 238318022 573252893 /nfs/dbraw/zinc/25/28/93/573252893.db2.gz NOCLMXOELHOXBB-SVGQVSJJSA-N -1 0 169.180 0.082 10 0 ACAERM CC(C)CC(=O)[N-]C#N 86077381 573252901 /nfs/dbraw/zinc/25/29/01/573252901.db2.gz UPYCWKOHKHDTHT-UHFFFAOYSA-N -1 0 126.159 0.630 10 0 ACAERM N#C[N-]C(=O)CCc1cccnc1 86077512 573252953 /nfs/dbraw/zinc/25/29/53/573252953.db2.gz XANMORAEPFAQPQ-UHFFFAOYSA-N -1 0 175.191 0.611 10 0 ACAERM C[C@H]1C[C@H]1C(=O)[N-]C#N 86076728 573252994 /nfs/dbraw/zinc/25/29/94/573252994.db2.gz LIGWGNYOUXOGBY-CRCLSJGQSA-N -1 0 124.143 0.240 10 0 ACAERM Cc1nn(C)c(C)c1CC(=O)[N-]C#N 86076917 573252999 /nfs/dbraw/zinc/25/29/99/573252999.db2.gz MLWUXVYQHQONGP-UHFFFAOYSA-N -1 0 192.222 0.177 10 0 ACAERM O=C([O-])c1ccc2c(c1)C(=O)CO2 116152340 573253028 /nfs/dbraw/zinc/25/30/28/573253028.db2.gz RTQQUJWZQXBHEM-UHFFFAOYSA-N -1 0 178.143 0.960 10 0 ACAERM N#C[N-]C(=O)CC[C@@H]1CCCO1 86077121 573253071 /nfs/dbraw/zinc/25/30/71/573253071.db2.gz ILYLWCRXOGMYIY-ZETCQYMHSA-N -1 0 168.196 0.543 10 0 ACAERM CCc1cc(C(=O)[O-])n(C(N)=O)n1 238318741 573253091 /nfs/dbraw/zinc/25/30/91/573253091.db2.gz OTPOADQJHSJSSQ-UHFFFAOYSA-N -1 0 183.167 0.071 10 0 ACAERM CCn1ncc(F)c1C(=O)[O-] 116156612 573253092 /nfs/dbraw/zinc/25/30/92/573253092.db2.gz PTXAXLLWRHGJFC-UHFFFAOYSA-N -1 0 158.132 0.740 10 0 ACAERM CCc1c([O-])n(CC)c(=O)[nH]c1=O 116143281 573253130 /nfs/dbraw/zinc/25/31/30/573253130.db2.gz RXFDRTBMEIJQRH-RXMQYKEDSA-N -1 0 184.195 0.111 10 0 ACAERM O=C([O-])CC1(c2ccc[nH]2)COC1 259392788 573253151 /nfs/dbraw/zinc/25/31/51/573253151.db2.gz WXACBBYABPHQQK-UHFFFAOYSA-N -1 0 181.191 0.757 10 0 ACAERM Cn1cc(/C=C/C(=O)[N-]C#N)cn1 86077256 573253241 /nfs/dbraw/zinc/25/32/41/573253241.db2.gz IDUAXXLSRRRVKO-NSCUHMNNSA-N -1 0 176.179 0.031 10 0 ACAERM N#C[N-]C(=O)CCc1ccco1 86076992 573253322 /nfs/dbraw/zinc/25/33/22/573253322.db2.gz JUQGBMBHJHVEQF-UHFFFAOYSA-N -1 0 164.164 0.809 10 0 ACAERM N#C[N-]C(=O)[C@H]1COc2ccccc21 86076865 573253335 /nfs/dbraw/zinc/25/33/35/573253335.db2.gz ZFQKPWBKZWDMCA-QMMMGPOBSA-N -1 0 188.186 0.760 10 0 ACAERM CO[C@H](C)Cc1ncc(C(=O)[O-])cn1 129185680 573253390 /nfs/dbraw/zinc/25/33/90/573253390.db2.gz XDKRLCYJKZIHIF-ZCFIWIBFSA-N -1 0 196.206 0.752 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)[N-]C#N 86076723 573253436 /nfs/dbraw/zinc/25/34/36/573253436.db2.gz LIGWGNYOUXOGBY-UHNVWZDZSA-N -1 0 124.143 0.240 10 0 ACAERM Cc1cc(C(=O)[O-])cc(CO)n1 116139852 573253487 /nfs/dbraw/zinc/25/34/87/573253487.db2.gz BPXRFUMNGAQWHQ-UHFFFAOYSA-N -1 0 167.164 0.581 10 0 ACAERM CN(C)c1ccccc2nc(=O)[nH]c1-2 238317782 573253488 /nfs/dbraw/zinc/25/34/88/573253488.db2.gz FXGBJKCGKSWDIV-UHFFFAOYSA-N -1 0 189.218 0.941 10 0 ACAERM CO[C@H](C(=O)[N-]C#N)c1ccccc1 86077000 573253582 /nfs/dbraw/zinc/25/35/82/573253582.db2.gz UKDKZURLFMLRFK-VIFPVBQESA-N -1 0 190.202 0.971 10 0 ACAERM N#C[N-]C(=O)C[C@@H]1CCCO1 86076839 573253591 /nfs/dbraw/zinc/25/35/91/573253591.db2.gz HGZUFDSXMJVYJF-LURJTMIESA-N -1 0 154.169 0.153 10 0 ACAERM N#C[N-]C(=O)Cc1ccccc1F 86077069 573253640 /nfs/dbraw/zinc/25/36/40/573253640.db2.gz CSKHAWQBFYMJHL-UHFFFAOYSA-N -1 0 178.166 0.965 10 0 ACAERM N#C[N-]C(=O)[C@H]1Cc2ccccc21 86076978 573253610 /nfs/dbraw/zinc/25/36/10/573253610.db2.gz RLBRTSUCGUHAFP-VIFPVBQESA-N -1 0 172.187 0.924 10 0 ACAERM C[C@@H]1O[C@H](C)[C@H](C(=O)[N-]C#N)[C@H]1C 86077129 573255121 /nfs/dbraw/zinc/25/51/21/573255121.db2.gz NEWQOKBFEVXWBA-RULNZFCNSA-N -1 0 182.223 0.643 10 0 ACAERM COc1cccc(CC(=O)[N-]C#N)c1 86077193 573254070 /nfs/dbraw/zinc/25/40/70/573254070.db2.gz ZNZZFNBITLOBPD-UHFFFAOYSA-N -1 0 190.202 0.835 10 0 ACAERM N#C[N-]C(=O)CCN1CCSC1=O 86077324 573254075 /nfs/dbraw/zinc/25/40/75/573254075.db2.gz WIDWDEWRXJFZGR-UHFFFAOYSA-N -1 0 199.235 0.143 10 0 ACAERM Cc1cc(C[C@@H](C)C(=O)[O-])n(C)n1 82874857 573254196 /nfs/dbraw/zinc/25/41/96/573254196.db2.gz SDMQZECLEKGVIC-ZCFIWIBFSA-N -1 0 182.223 0.992 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc2ocnc12 257979287 573254319 /nfs/dbraw/zinc/25/43/19/573254319.db2.gz DOTPASLVOZZNEG-QMMMGPOBSA-N -1 0 193.158 0.946 10 0 ACAERM N#C[N-]C(=O)[C@@H](O)c1ccccc1 86077178 573254330 /nfs/dbraw/zinc/25/43/30/573254330.db2.gz PJHORBYORFPYNI-QMMMGPOBSA-N -1 0 176.175 0.317 10 0 ACAERM N#C[N-]C(=O)Cc1cccs1 86077163 573254354 /nfs/dbraw/zinc/25/43/54/573254354.db2.gz MJGGMRWUSFWDCK-UHFFFAOYSA-N -1 0 166.205 0.888 10 0 ACAERM CN1C(=O)CC[C@@]12C[C@@H]2C(=O)[O-] 238317838 573255310 /nfs/dbraw/zinc/25/53/10/573255310.db2.gz NOCLMXOELHOXBB-XRGYYRRGSA-N -1 0 169.180 0.082 10 0 ACAERM N#C[N-]C(=O)Cc1cccc(F)c1 86076770 573254379 /nfs/dbraw/zinc/25/43/79/573254379.db2.gz VUAPHZJDYGPXQV-UHFFFAOYSA-N -1 0 178.166 0.965 10 0 ACAERM Cc1nc(CC(=O)[N-]C#N)cs1 86077534 573254414 /nfs/dbraw/zinc/25/44/14/573254414.db2.gz GGMWEOQOLGVQOA-UHFFFAOYSA-N -1 0 181.220 0.591 10 0 ACAERM CC/C(=C\c1cnn(C)n1)C(=O)[O-] 642883749 573254437 /nfs/dbraw/zinc/25/44/37/573254437.db2.gz KQFNVAHCLAHJTE-GQCTYLIASA-N -1 0 181.195 0.693 10 0 ACAERM N#C[N-]C(=O)[C@@H]1CCCOC1 86076961 573254461 /nfs/dbraw/zinc/25/44/61/573254461.db2.gz FQCSCEJQZZYVTD-ZCFIWIBFSA-N -1 0 154.169 0.010 10 0 ACAERM CC[C@H](CC(=O)[O-])c1ncnn1C 82875712 573254514 /nfs/dbraw/zinc/25/45/14/573254514.db2.gz HZANTYPCLASVJN-ZCFIWIBFSA-N -1 0 183.211 0.783 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)[N-]C#N 86076726 573254525 /nfs/dbraw/zinc/25/45/25/573254525.db2.gz LIGWGNYOUXOGBY-RFZPGFLSSA-N -1 0 124.143 0.240 10 0 ACAERM N#C[N-]C(=O)COCc1ccccc1 86077093 573254534 /nfs/dbraw/zinc/25/45/34/573254534.db2.gz MFYMLMHLTRJVPT-UHFFFAOYSA-N -1 0 190.202 0.800 10 0 ACAERM N#C[N-]C(=O)C1CCC1 86077375 573254552 /nfs/dbraw/zinc/25/45/52/573254552.db2.gz BORRYQFIHULCCT-UHFFFAOYSA-N -1 0 124.143 0.384 10 0 ACAERM Cc1nnc2n1[C@H](CC(=O)[O-])CCC2 107315159 573254625 /nfs/dbraw/zinc/25/46/25/573254625.db2.gz OOSIYFZPTZPPAY-ZETCQYMHSA-N -1 0 195.222 0.939 10 0 ACAERM NOCC1(CC(=O)[O-])CCC1 258611135 573254658 /nfs/dbraw/zinc/25/46/58/573254658.db2.gz VTVHRKJONBGAKX-UHFFFAOYSA-N -1 0 159.185 0.522 10 0 ACAERM CCOCCC(=O)[N-]C#N 86077166 573254728 /nfs/dbraw/zinc/25/47/28/573254728.db2.gz BQSMONPSJQMPRA-UHFFFAOYSA-N -1 0 142.158 0.010 10 0 ACAERM N#C[N-]C(=O)Cc1ccc(F)cc1 86077695 573254785 /nfs/dbraw/zinc/25/47/85/573254785.db2.gz LXBNGGCEEGAQLL-UHFFFAOYSA-N -1 0 178.166 0.965 10 0 ACAERM N#C[N-]C(=O)[C@H](O)c1ccccc1 86077180 573254910 /nfs/dbraw/zinc/25/49/10/573254910.db2.gz PJHORBYORFPYNI-MRVPVSSYSA-N -1 0 176.175 0.317 10 0 ACAERM CCc1cc(C(=O)[O-])nc(CO)n1 238318815 573254920 /nfs/dbraw/zinc/25/49/20/573254920.db2.gz QQTLRYHOHMMYPC-UHFFFAOYSA-N -1 0 182.179 0.230 10 0 ACAERM CC(C)[C@@H](C)C(=O)[N-]C#N 86077348 573254925 /nfs/dbraw/zinc/25/49/25/573254925.db2.gz NIZYOHUDUIAOQV-ZCFIWIBFSA-N -1 0 140.186 0.876 10 0 ACAERM N#CNC(=O)c1ccccc1[O-] 86076876 573254952 /nfs/dbraw/zinc/25/49/52/573254952.db2.gz BTAJTMLGQVCENZ-UHFFFAOYSA-N -1 0 162.148 0.603 10 0 ACAERM CC(C)SCC(=O)[N-]C#N 86077480 573254979 /nfs/dbraw/zinc/25/49/79/573254979.db2.gz CUHZSMDNXPCVOC-UHFFFAOYSA-N -1 0 158.226 0.725 10 0 ACAERM CCN(CC)C(=O)c1cc(=O)[n-]o1 308328387 573255043 /nfs/dbraw/zinc/25/50/43/573255043.db2.gz HDQNIPXCOLOQGR-UHFFFAOYSA-N -1 0 184.195 0.862 10 0 ACAERM O=C([O-])Cc1ccoc1C(=O)CO 82876701 573255137 /nfs/dbraw/zinc/25/51/37/573255137.db2.gz SMXCDNMZUCNXAK-UHFFFAOYSA-N -1 0 184.147 0.082 10 0 ACAERM Cc1csc([C@H](N)C(=O)[O-])n1 82873904 573255270 /nfs/dbraw/zinc/25/52/70/573255270.db2.gz MZYQGXXXWCSMQQ-BYPYZUCNSA-N -1 0 172.209 0.536 10 0 ACAERM N#C[N-]C(=O)COc1ccccc1O 86077191 573255284 /nfs/dbraw/zinc/25/52/84/573255284.db2.gz MEBHAMNVOIECPQ-UHFFFAOYSA-N -1 0 192.174 0.368 10 0 ACAERM Cc1onc2c1CC[C@@H](C(=O)[O-])N2 82874646 573256201 /nfs/dbraw/zinc/25/62/01/573256201.db2.gz LHOQHAPIEOMXFI-LURJTMIESA-N -1 0 182.179 0.794 10 0 ACAERM O=C([O-])C(=O)c1ccc2c[nH]nc2c1 257981816 573256169 /nfs/dbraw/zinc/25/61/69/573256169.db2.gz DWFANRICSKHECP-UHFFFAOYSA-N -1 0 190.158 0.830 10 0 ACAERM Cc1cc(C)n(CC(=O)[N-]C#N)n1 86077509 573255900 /nfs/dbraw/zinc/25/59/00/573255900.db2.gz SVPLTQNEHNPNNQ-UHFFFAOYSA-N -1 0 178.195 0.097 10 0 ACAERM C[C@H]1CN(CCC(=O)[O-])C(=O)N1C 259395310 573255952 /nfs/dbraw/zinc/25/59/52/573255952.db2.gz KBIRUWPDCAWZAO-LURJTMIESA-N -1 0 186.211 0.217 10 0 ACAERM CSCCC(=O)[N-]C#N 86077443 573255972 /nfs/dbraw/zinc/25/59/72/573255972.db2.gz COYIFFLPMWZFOP-UHFFFAOYSA-N -1 0 144.199 0.337 10 0 ACAERM N#C[N-]C(=O)COc1ccc(F)cc1 86077680 573255991 /nfs/dbraw/zinc/25/59/91/573255991.db2.gz BMBDADWZEUOJKL-UHFFFAOYSA-N -1 0 194.165 0.802 10 0 ACAERM CCN1C(=O)OCC[C@H]1CC(=O)[O-] 259394871 573256000 /nfs/dbraw/zinc/25/60/00/573256000.db2.gz RAJGFUIKMPHLBD-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM CC[C@@H](C)C(=O)[N-]C#N 86077544 573256017 /nfs/dbraw/zinc/25/60/17/573256017.db2.gz OWNLMVRCCQFYNZ-RXMQYKEDSA-N -1 0 126.159 0.630 10 0 ACAERM CC(C)[C@H](C)C(=O)[N-]C#N 86077354 573256048 /nfs/dbraw/zinc/25/60/48/573256048.db2.gz NIZYOHUDUIAOQV-LURJTMIESA-N -1 0 140.186 0.876 10 0 ACAERM Cc1cc(C[C@H](C)C(=O)[O-])n(C)n1 82874858 573256079 /nfs/dbraw/zinc/25/60/79/573256079.db2.gz SDMQZECLEKGVIC-LURJTMIESA-N -1 0 182.223 0.992 10 0 ACAERM N#C[N-]C(=O)C[C@H]1CCCO1 86076836 573256094 /nfs/dbraw/zinc/25/60/94/573256094.db2.gz HGZUFDSXMJVYJF-ZCFIWIBFSA-N -1 0 154.169 0.153 10 0 ACAERM CC(C)C(=O)[N-]C#N 86077158 573256113 /nfs/dbraw/zinc/25/61/13/573256113.db2.gz LPSQQDIEIUQXDB-UHFFFAOYSA-N -1 0 112.132 0.240 10 0 ACAERM N#C[N-]C(=O)CSc1ccncc1 86077369 573256122 /nfs/dbraw/zinc/25/61/22/573256122.db2.gz YXJOVXHRAYTDGR-UHFFFAOYSA-N -1 0 193.231 0.771 10 0 ACAERM Cc1nn(C)cc1C[C@H](C)C(=O)[O-] 82874838 573256358 /nfs/dbraw/zinc/25/63/58/573256358.db2.gz GCMQGNXRUCZXKS-LURJTMIESA-N -1 0 182.223 0.992 10 0 ACAERM Cc1cccc(OCC(=O)[N-]C#N)c1 86076744 573256381 /nfs/dbraw/zinc/25/63/81/573256381.db2.gz KREDTLZMBYXLLD-UHFFFAOYSA-N -1 0 190.202 0.971 10 0 ACAERM Cc1n[nH]c(C)c1CC(=O)[N-]C#N 86077730 573256396 /nfs/dbraw/zinc/25/63/96/573256396.db2.gz JXMZUCSDCVCFDF-UHFFFAOYSA-N -1 0 178.195 0.166 10 0 ACAERM O=C([O-])C[C@H]1CCCc2nncn21 107315156 573256436 /nfs/dbraw/zinc/25/64/36/573256436.db2.gz MVHBFNXOJPJZNO-ZCFIWIBFSA-N -1 0 181.195 0.630 10 0 ACAERM N#C[N-]C(=O)OCC(F)(F)F 86077110 573256451 /nfs/dbraw/zinc/25/64/51/573256451.db2.gz HMOJIGWCXOOJRE-UHFFFAOYSA-N -1 0 168.074 0.756 10 0 ACAERM N#C[N-]C(=O)[C@@H]1COc2ccccc21 86076863 573256456 /nfs/dbraw/zinc/25/64/56/573256456.db2.gz ZFQKPWBKZWDMCA-MRVPVSSYSA-N -1 0 188.186 0.760 10 0 ACAERM O=C([O-])CCc1cnc2n1CCO2 82874666 573256465 /nfs/dbraw/zinc/25/64/65/573256465.db2.gz ZLEUUHWFIPAALS-UHFFFAOYSA-N -1 0 182.179 0.293 10 0 ACAERM COc1nn2c(=O)c(F)c(C)nc2[n-]1 642884312 573256478 /nfs/dbraw/zinc/25/64/78/573256478.db2.gz FCFNDFPDTAXUNU-UHFFFAOYSA-N -1 0 198.157 0.286 10 0 ACAERM N#C[N-]C(=O)[C@H]1Cc2ccccc2O1 86077032 573256491 /nfs/dbraw/zinc/25/64/91/573256491.db2.gz WLQPPZLREKQVGN-SECBINFHSA-N -1 0 188.186 0.587 10 0 ACAERM N#C[N-]C(=O)CC1CC1 86077083 573256554 /nfs/dbraw/zinc/25/65/54/573256554.db2.gz QWKKMGKQSPYYED-UHFFFAOYSA-N -1 0 124.143 0.384 10 0 ACAERM Cc1cnc(C(=O)[O-])nc1N(C)C 238319301 573256578 /nfs/dbraw/zinc/25/65/78/573256578.db2.gz LAXDFEIWCWUWBZ-UHFFFAOYSA-N -1 0 181.195 0.549 10 0 ACAERM CC(C)C(=O)NCC(F)(F)C(=O)[O-] 308328521 573256625 /nfs/dbraw/zinc/25/66/25/573256625.db2.gz ISPPYRJVVUQRQA-UHFFFAOYSA-N -1 0 195.165 0.479 10 0 ACAERM N#C[N-]C(=O)CCc1ccccc1O 86077071 573256652 /nfs/dbraw/zinc/25/66/52/573256652.db2.gz YMTSXKPJTGPAIT-UHFFFAOYSA-N -1 0 190.202 0.922 10 0 ACAERM CC1(C[C@@H](NC=O)C(=O)[O-])CCC1 308328497 573256743 /nfs/dbraw/zinc/25/67/43/573256743.db2.gz IRDAMWLEAQLAAY-SSDOTTSWSA-N -1 0 185.223 0.766 10 0 ACAERM O=C(N[C@@H]1C=C[C@@H](C(=O)[O-])C1)C1CC1 86087487 573257394 /nfs/dbraw/zinc/25/73/94/573257394.db2.gz GIGSDQKAFMLQQR-HTQZYQBOSA-N -1 0 195.218 0.542 10 0 ACAERM Cc1nc(C(=O)[O-])c(C)c(N(C)C)n1 238319581 573257650 /nfs/dbraw/zinc/25/76/50/573257650.db2.gz PZIBVQYDBFBSEN-UHFFFAOYSA-N -1 0 195.222 0.858 10 0 ACAERM C/C=C/C(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087535 573257514 /nfs/dbraw/zinc/25/75/14/573257514.db2.gz RQARWUQWUFHJEO-YEMZYZDBSA-N -1 0 195.218 0.708 10 0 ACAERM CC(C)C(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087463 573257598 /nfs/dbraw/zinc/25/75/98/573257598.db2.gz RTQIHFQCQBOQIE-HTQZYQBOSA-N -1 0 197.234 0.788 10 0 ACAERM CC(C)C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087462 573258636 /nfs/dbraw/zinc/25/86/36/573258636.db2.gz RTQIHFQCQBOQIE-SFYZADRCSA-N -1 0 197.234 0.788 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@H](n2cnnc2)C1 86087474 573258643 /nfs/dbraw/zinc/25/86/43/573258643.db2.gz NXFTUZKLNOXDKY-RQJHMYQMSA-N -1 0 179.179 0.480 10 0 ACAERM O=C([O-])[C@H]1C=C[C@@H](N2CCCC2=O)C1 86087265 573259795 /nfs/dbraw/zinc/25/97/95/573259795.db2.gz HKUHDSCDNLHFIL-JGVFFNPUSA-N -1 0 195.218 0.638 10 0 ACAERM C/C=C/C(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 86087537 573259390 /nfs/dbraw/zinc/25/93/90/573259390.db2.gz RQARWUQWUFHJEO-RIAPOHOLSA-N -1 0 195.218 0.708 10 0 ACAERM C=CC(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1 86087201 573259492 /nfs/dbraw/zinc/25/94/92/573259492.db2.gz FAOVKNGPNFAVJI-BQBZGAKWSA-N -1 0 181.191 0.318 10 0 ACAERM CCC(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087221 573259500 /nfs/dbraw/zinc/25/95/00/573259500.db2.gz IMKBOQOQOPEGDA-RNFRBKRXSA-N -1 0 183.207 0.542 10 0 ACAERM C/C=C/C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087534 573259582 /nfs/dbraw/zinc/25/95/82/573259582.db2.gz RQARWUQWUFHJEO-TZIBCRCASA-N -1 0 195.218 0.708 10 0 ACAERM N#C[N-]C(=O)CC[C@H]1CCCCO1 86085200 573259632 /nfs/dbraw/zinc/25/96/32/573259632.db2.gz GGDQMGWAXLTJAM-MRVPVSSYSA-N -1 0 182.223 0.933 10 0 ACAERM CSc1n[n-]c(=NN)o1 259057899 573259638 /nfs/dbraw/zinc/25/96/38/573259638.db2.gz AOARRGMRXFKFOU-UHFFFAOYSA-N -1 0 146.175 0.077 10 0 ACAERM CN1N[C@@H](C(=O)[O-])C2=C1CCC2 238327015 573259669 /nfs/dbraw/zinc/25/96/69/573259669.db2.gz ZILASCBGIROJRA-SSDOTTSWSA-N -1 0 168.196 0.328 10 0 ACAERM O=C([O-])[C@H](O)c1cccc2c1OCO2 230514154 573259686 /nfs/dbraw/zinc/25/96/86/573259686.db2.gz GYQUDXGDTSAZSP-SSDOTTSWSA-N -1 0 196.158 0.533 10 0 ACAERM Nc1ncsc1C(=O)[S-] 257982567 573260202 /nfs/dbraw/zinc/26/02/02/573260202.db2.gz XBXMFFRGFMIBBX-UHFFFAOYSA-N -1 0 160.223 0.795 10 0 ACAERM O=C(N[C@@H]1C=C[C@H](C(=O)[O-])C1)C1CC1 86087489 573260225 /nfs/dbraw/zinc/26/02/25/573260225.db2.gz GIGSDQKAFMLQQR-JGVFFNPUSA-N -1 0 195.218 0.542 10 0 ACAERM COC(=O)N1C=CC=C[C@H]1CC(=O)[O-] 35882081 573260273 /nfs/dbraw/zinc/26/02/73/573260273.db2.gz QGZPFAGDJWOTMZ-ZETCQYMHSA-N -1 0 197.190 0.982 10 0 ACAERM O=C([O-])[C@H]1C=C[C@@H](N2CCOC2=O)C1 86087281 573260449 /nfs/dbraw/zinc/26/04/49/573260449.db2.gz TUHRZTDHHUPNCN-NKWVEPMBSA-N -1 0 197.190 0.468 10 0 ACAERM O=C([O-])C1(Cn2cnnn2)CCCC1 116319949 573260471 /nfs/dbraw/zinc/26/04/71/573260471.db2.gz VRYBNZBVCHQXET-UHFFFAOYSA-N -1 0 196.210 0.318 10 0 ACAERM C=CC(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087200 573260487 /nfs/dbraw/zinc/26/04/87/573260487.db2.gz FAOVKNGPNFAVJI-RNFRBKRXSA-N -1 0 181.191 0.318 10 0 ACAERM CO[C@@H]1CCO[C@@](C)(C(=O)[O-])C1 238326835 573260514 /nfs/dbraw/zinc/26/05/14/573260514.db2.gz YFHRGQDZBQXNPD-HTRCEHHLSA-N -1 0 174.196 0.655 10 0 ACAERM CCC(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 86087223 573260522 /nfs/dbraw/zinc/26/05/22/573260522.db2.gz IMKBOQOQOPEGDA-NKWVEPMBSA-N -1 0 183.207 0.542 10 0 ACAERM CO[C@H](CS(=O)(=O)[O-])C(C)(C)C 257983479 573260593 /nfs/dbraw/zinc/26/05/93/573260593.db2.gz DSHAAAQWESVFPL-ZCFIWIBFSA-N -1 0 196.268 0.935 10 0 ACAERM C[C@]1(CN/C=C/C(=O)[O-])CCCO1 235746385 573260627 /nfs/dbraw/zinc/26/06/27/573260627.db2.gz DZGJCIGBMKKIFK-HYYFJVDXSA-N -1 0 185.223 0.743 10 0 ACAERM C=CC(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 86087202 573260634 /nfs/dbraw/zinc/26/06/34/573260634.db2.gz FAOVKNGPNFAVJI-NKWVEPMBSA-N -1 0 181.191 0.318 10 0 ACAERM Cc1cnn(C(C)C)c1[C@@H](O)C(=O)[O-] 257983493 573260859 /nfs/dbraw/zinc/26/08/59/573260859.db2.gz DSINMGJWFSNKOE-MRVPVSSYSA-N -1 0 198.222 0.890 10 0 ACAERM C[C@H](NC(=O)C(C)(C)C)C(=O)[N-]C#N 86085117 573261610 /nfs/dbraw/zinc/26/16/10/573261610.db2.gz FIRJFRJNAJHVDB-LURJTMIESA-N -1 0 197.238 0.134 10 0 ACAERM O=c1nc(C2CCCCC2)[nH]c(=O)[n-]1 142339038 573261629 /nfs/dbraw/zinc/26/16/29/573261629.db2.gz HZZFWAXICSGSMU-UHFFFAOYSA-N -1 0 195.222 0.506 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@H](N2CCOC2=O)C1 86087278 573261517 /nfs/dbraw/zinc/26/15/17/573261517.db2.gz TUHRZTDHHUPNCN-RQJHMYQMSA-N -1 0 197.190 0.468 10 0 ACAERM C=Cc1cc(=O)n(C)[n-]1 238325917 573261538 /nfs/dbraw/zinc/26/15/38/573261538.db2.gz JDMLPTLEDHEZII-UHFFFAOYSA-N -1 0 124.143 0.391 10 0 ACAERM N#C[N-]C(=O)CC[C@@H]1CCCCO1 86085199 573261546 /nfs/dbraw/zinc/26/15/46/573261546.db2.gz GGDQMGWAXLTJAM-QMMMGPOBSA-N -1 0 182.223 0.933 10 0 ACAERM O=C([O-])[C@H]1C=C[C@H](N2CCOC2=O)C1 86087280 573261765 /nfs/dbraw/zinc/26/17/65/573261765.db2.gz TUHRZTDHHUPNCN-BQBZGAKWSA-N -1 0 197.190 0.468 10 0 ACAERM CCNC(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087898 573261848 /nfs/dbraw/zinc/26/18/48/573261848.db2.gz HTQQMVXBLCCLLH-RNFRBKRXSA-N -1 0 198.222 0.335 10 0 ACAERM CCn1nc(C)c(CC(=O)[O-])c1OC 257982605 573261882 /nfs/dbraw/zinc/26/18/82/573261882.db2.gz OVRJCHTUQUUYNP-UHFFFAOYSA-N -1 0 198.222 0.847 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@@H](N2CCNC2=O)C1 86087275 573261883 /nfs/dbraw/zinc/26/18/83/573261883.db2.gz BENWHFBUSJQDQK-RNFRBKRXSA-N -1 0 196.206 0.041 10 0 ACAERM Nc1snnc1C(=O)[S-] 257982503 573262121 /nfs/dbraw/zinc/26/21/21/573262121.db2.gz WZRWNDBHOLPETI-UHFFFAOYSA-N -1 0 161.211 0.190 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@H](N2CCCC2=O)C1 86087262 573262195 /nfs/dbraw/zinc/26/21/95/573262195.db2.gz HKUHDSCDNLHFIL-SFYZADRCSA-N -1 0 195.218 0.638 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@@H](N2CCCC2=O)C1 86087263 573262202 /nfs/dbraw/zinc/26/22/02/573262202.db2.gz HKUHDSCDNLHFIL-HTQZYQBOSA-N -1 0 195.218 0.638 10 0 ACAERM COC(=O)[C@@H]1C=C[C@]1(C)C(=O)[O-] 238328165 573264163 /nfs/dbraw/zinc/26/41/63/573264163.db2.gz CNGLTKCLIVVDRG-XNCJUZBTSA-N -1 0 170.164 0.436 10 0 ACAERM COC(=O)N1C=CC=C[C@@H]1CC(=O)[O-] 35882080 573263273 /nfs/dbraw/zinc/26/32/73/573263273.db2.gz QGZPFAGDJWOTMZ-SSDOTTSWSA-N -1 0 197.190 0.982 10 0 ACAERM O=c1c(=O)c2cc([O-])ccc12 105420350 573263280 /nfs/dbraw/zinc/26/32/80/573263280.db2.gz DTOXGHBXEUSSFW-UHFFFAOYSA-N -1 0 148.117 0.141 10 0 ACAERM CO[C@@H](CS(=O)(=O)[O-])C(C)(C)C 257983470 573263369 /nfs/dbraw/zinc/26/33/69/573263369.db2.gz DSHAAAQWESVFPL-LURJTMIESA-N -1 0 196.268 0.935 10 0 ACAERM Nc1scnc1C(=O)[S-] 257982562 573263407 /nfs/dbraw/zinc/26/34/07/573263407.db2.gz XBMJVBSRTUNRMS-UHFFFAOYSA-N -1 0 160.223 0.795 10 0 ACAERM Cn1cc(CC(C)(C)C(=O)[O-])nn1 236068101 573263437 /nfs/dbraw/zinc/26/34/37/573263437.db2.gz IYZMPYGIJKWMJV-UHFFFAOYSA-N -1 0 183.211 0.468 10 0 ACAERM Cc1nnc(NC2(C(=O)[O-])CC2)s1 116359758 573263455 /nfs/dbraw/zinc/26/34/55/573263455.db2.gz HCQBKPLXDRYECL-UHFFFAOYSA-N -1 0 199.235 0.876 10 0 ACAERM CCCc1c(O)[n-][nH]c1=O 258615150 573264093 /nfs/dbraw/zinc/26/40/93/573264093.db2.gz BBKFXYCTYCBDFB-UHFFFAOYSA-N -1 0 142.158 0.773 10 0 ACAERM Cc1cnn(C(C)C)c1[C@H](O)C(=O)[O-] 257983506 573264202 /nfs/dbraw/zinc/26/42/02/573264202.db2.gz DSINMGJWFSNKOE-QMMMGPOBSA-N -1 0 198.222 0.890 10 0 ACAERM Nc1nc(Cl)c2ncn([O-])c2n1 142410812 573264286 /nfs/dbraw/zinc/26/42/86/573264286.db2.gz HMSPNRGHWYLQBL-UHFFFAOYSA-N -1 0 185.574 0.299 10 0 ACAERM O=C([O-])c1cc(C[C@@H]2CCOC2)[nH]n1 259400973 573264327 /nfs/dbraw/zinc/26/43/27/573264327.db2.gz XHHSNFBLXQHDIT-LURJTMIESA-N -1 0 196.206 0.687 10 0 ACAERM CC(C)O[P@@](=O)([O-])C(N)=O 142398138 573264615 /nfs/dbraw/zinc/26/46/15/573264615.db2.gz AFEUGCBQAKACLJ-UHFFFAOYSA-N -1 0 167.101 0.676 10 0 ACAERM CC(C)OC[C@H](F)C(=O)[O-] 258488387 573264720 /nfs/dbraw/zinc/26/47/20/573264720.db2.gz JUOKRDODYOFXQR-YFKPBYRVSA-N -1 0 150.149 0.834 10 0 ACAERM CCc1nc(=O)[n-]c(=S)[nH]1 238327980 573264925 /nfs/dbraw/zinc/26/49/25/573264925.db2.gz OITRKBNGTIRZHL-UHFFFAOYSA-N -1 0 157.198 0.390 10 0 ACAERM CC(C)OC[C@@H](F)C(=O)[O-] 258488385 573265183 /nfs/dbraw/zinc/26/51/83/573265183.db2.gz JUOKRDODYOFXQR-RXMQYKEDSA-N -1 0 150.149 0.834 10 0 ACAERM O=C([O-])N[C@H]1CC[C@@H](O)CC1 116355768 573265843 /nfs/dbraw/zinc/26/58/43/573265843.db2.gz YQXQEGIOBJAABC-IZLXSQMJSA-N -1 0 159.185 0.558 10 0 ACAERM Cc1cc(-n2cc(C(=O)[O-])nn2)no1 142406319 573265845 /nfs/dbraw/zinc/26/58/45/573265845.db2.gz MRQSJEVQPNQULL-UHFFFAOYSA-N -1 0 194.150 0.262 10 0 ACAERM CCOC[C@H](F)CC(=O)[O-] 257986559 573266251 /nfs/dbraw/zinc/26/62/51/573266251.db2.gz BJKFGZIJIUKVSI-RXMQYKEDSA-N -1 0 150.149 0.836 10 0 ACAERM COC(=O)[C@@H]1C=C[C@@]1(C)C(=O)[O-] 238328096 573266359 /nfs/dbraw/zinc/26/63/59/573266359.db2.gz CNGLTKCLIVVDRG-YLWLKBPMSA-N -1 0 170.164 0.436 10 0 ACAERM C[C@@H](CNCC(F)F)C(=O)[O-] 147587749 573266707 /nfs/dbraw/zinc/26/67/07/573266707.db2.gz YZIMNXZCEZTHLH-BYPYZUCNSA-N -1 0 167.155 0.562 10 0 ACAERM C[C@H](NC(=O)c1ccc(N)o1)C(=O)[O-] 105515374 573266849 /nfs/dbraw/zinc/26/68/49/573266849.db2.gz KCFLKORBRGOKSM-BYPYZUCNSA-N -1 0 198.178 0.065 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1Cn1[n-]nnc1=N 716656288 573266877 /nfs/dbraw/zinc/26/68/77/573266877.db2.gz FGBSBBSRJAQWNU-VGRMVHKJSA-N -1 0 193.254 0.378 10 0 ACAERM O=C([O-])[C@@H]1C[C@]12CCC[C@H]2O 257984939 573266978 /nfs/dbraw/zinc/26/69/78/573266978.db2.gz BHEIUVIQVZLDJB-SHYZEUOFSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C1(CF)CSC1 257985087 573267102 /nfs/dbraw/zinc/26/71/02/573267102.db2.gz BIFMPQMKLFOALB-UHFFFAOYSA-N -1 0 150.174 0.774 10 0 ACAERM CSCc1cc(C(=O)[O-])nn1C 257985084 573267388 /nfs/dbraw/zinc/26/73/88/573267388.db2.gz XJJCSVXHKVYCGE-UHFFFAOYSA-N -1 0 186.236 0.981 10 0 ACAERM CO[C@@H]1CC[C@@](C)(C(=O)[O-])[C@@H](O)C1 238328303 573267527 /nfs/dbraw/zinc/26/75/27/573267527.db2.gz AWTNVEPNZZVTLU-BKPPORCPSA-N -1 0 188.223 0.637 10 0 ACAERM Nc1cc(C(=O)[O-])cc2c1CCN2 259398081 573267591 /nfs/dbraw/zinc/26/75/91/573267591.db2.gz LJAZYBSXTPSSTJ-UHFFFAOYSA-N -1 0 178.191 0.935 10 0 ACAERM CC(C)n1nc(CO)cc1C(=O)[O-] 257985043 573267592 /nfs/dbraw/zinc/26/75/92/573267592.db2.gz XHUCKSKXEZILFH-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM Cn1cnc(C(=O)CCC(=O)[O-])c1 308341646 573267902 /nfs/dbraw/zinc/26/79/02/573267902.db2.gz RLBPXCRRKRLGKT-UHFFFAOYSA-N -1 0 182.179 0.468 10 0 ACAERM CN1C/C(=C\C(=O)[O-])CCC1=O 238327599 573267917 /nfs/dbraw/zinc/26/79/17/573267917.db2.gz ZNCSWPCMATXNRS-XQRVVYSFSA-N -1 0 169.180 0.250 10 0 ACAERM CCOC1=NO[C@H](C(=O)[O-])C1 257986804 573268055 /nfs/dbraw/zinc/26/80/55/573268055.db2.gz BNBICABNOQZYOT-BYPYZUCNSA-N -1 0 159.141 0.210 10 0 ACAERM O=c1[n-]c(CO)nn1C1CCCCC1 257986595 573268158 /nfs/dbraw/zinc/26/81/58/573268158.db2.gz FADJKBHVKYSDKG-UHFFFAOYSA-N -1 0 197.238 0.569 10 0 ACAERM CCOC1=NO[C@@H](C(=O)[O-])C1 257986806 573268385 /nfs/dbraw/zinc/26/83/85/573268385.db2.gz BNBICABNOQZYOT-SCSAIBSYSA-N -1 0 159.141 0.210 10 0 ACAERM CN1N[C@H](C(=O)[O-])C2=C1CCC2 238327166 573268478 /nfs/dbraw/zinc/26/84/78/573268478.db2.gz ZILASCBGIROJRA-ZETCQYMHSA-N -1 0 168.196 0.328 10 0 ACAERM O=C([O-])c1cc(C[C@H]2CCOC2)[nH]n1 259400986 573268647 /nfs/dbraw/zinc/26/86/47/573268647.db2.gz XHHSNFBLXQHDIT-ZCFIWIBFSA-N -1 0 196.206 0.687 10 0 ACAERM CN1CC2(C[C@H](CC(=O)[O-])CCO2)C1 74236023 573268712 /nfs/dbraw/zinc/26/87/12/573268712.db2.gz LFEVDWFUMCGCPW-QMMMGPOBSA-N -1 0 199.250 0.572 10 0 ACAERM Cn1cnnc1[C@@H]1CC[C@@H](C(=O)[O-])C1 236073390 573268758 /nfs/dbraw/zinc/26/87/58/573268758.db2.gz VXEYONZSZMNVQZ-RNFRBKRXSA-N -1 0 195.222 0.783 10 0 ACAERM Cc1nc(C)c([C@](C)(O)CC(=O)[O-])o1 74236432 573268989 /nfs/dbraw/zinc/26/89/89/573268989.db2.gz AZEJGUPAZYFQOZ-SECBINFHSA-N -1 0 199.206 0.974 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H]1C[C@H]1Cn1[n-]nnc1=N 716656272 573269320 /nfs/dbraw/zinc/26/93/20/573269320.db2.gz FGBSBBSRJAQWNU-KVPKETBZSA-N -1 0 193.254 0.378 10 0 ACAERM O=C([O-])[C@@H]1C[C@]12CCC[C@@H]2O 257984952 573269341 /nfs/dbraw/zinc/26/93/41/573269341.db2.gz BHEIUVIQVZLDJB-VMHSAVOQSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@@H]1C[C@@]12CCC[C@@H]2O 257984925 573269585 /nfs/dbraw/zinc/26/95/85/573269585.db2.gz BHEIUVIQVZLDJB-HAFWLYHUSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@@H]1CCCc2sc(=O)[nH]c21 74236127 573269623 /nfs/dbraw/zinc/26/96/23/573269623.db2.gz FUZIQSBAAXHSMF-SCSAIBSYSA-N -1 0 199.231 0.941 10 0 ACAERM NOCCc1ccc(F)cc1C(=O)[O-] 258275344 573269882 /nfs/dbraw/zinc/26/98/82/573269882.db2.gz ZOCPCQNWPRKELZ-UHFFFAOYSA-N -1 0 199.181 0.957 10 0 ACAERM O=C([O-])[C@H]1CCCc2sc(=O)[nH]c21 74236130 573270098 /nfs/dbraw/zinc/27/00/98/573270098.db2.gz FUZIQSBAAXHSMF-BYPYZUCNSA-N -1 0 199.231 0.941 10 0 ACAERM O=C([O-])c1n[nH]c(CF)c1F 142443489 573270484 /nfs/dbraw/zinc/27/04/84/573270484.db2.gz VRMHEKOJLSDLDU-UHFFFAOYSA-N -1 0 162.095 0.717 10 0 ACAERM CC1(C)NN=C2SC=C(C(=O)[O-])N21 105685753 573270487 /nfs/dbraw/zinc/27/04/87/573270487.db2.gz RWKIRVHXELCCKG-UHFFFAOYSA-N -1 0 199.235 0.572 10 0 ACAERM C[C@H](O)CCCC(=O)C(=O)[O-] 238429259 573272430 /nfs/dbraw/zinc/27/24/30/573272430.db2.gz FBWILYTZCDMAEE-YFKPBYRVSA-N -1 0 160.169 0.191 10 0 ACAERM C/C=C1\[C@H](COC)[C@H]1C(=O)[O-] 238329668 573272436 /nfs/dbraw/zinc/27/24/36/573272436.db2.gz YACCUGLKNUXYCX-LFROJCBFSA-N -1 0 156.181 0.910 10 0 ACAERM CC(C)[C@H]1CN=C(C(=O)[O-])O1 258275366 573272648 /nfs/dbraw/zinc/27/26/48/573272648.db2.gz RDBYOSDGZWBBAF-RXMQYKEDSA-N -1 0 157.169 0.524 10 0 ACAERM Cc1nc([C@@](C)(O)CC(=O)[O-])oc1C 74236437 573272654 /nfs/dbraw/zinc/27/26/54/573272654.db2.gz WGNRWCKWSMWQDG-VIFPVBQESA-N -1 0 199.206 0.974 10 0 ACAERM CC(C)[NH2+]Cc1cnc(C(=O)[O-])o1 258271059 573272491 /nfs/dbraw/zinc/27/24/91/573272491.db2.gz SOSVBJIOPUQAFF-UHFFFAOYSA-N -1 0 184.195 0.871 10 0 ACAERM C=CC(=O)N[C@H]1CCCC[C@@H]1C(=O)[O-] 82918863 573275585 /nfs/dbraw/zinc/27/55/85/573275585.db2.gz BGWNBVYARFUQKW-YUMQZZPRSA-N -1 0 197.234 0.932 10 0 ACAERM CC1(C)COc2onc(C(=O)[O-])c2N1 74238592 573275365 /nfs/dbraw/zinc/27/53/65/573275365.db2.gz YZGHXUMODWMBMM-UHFFFAOYSA-N -1 0 198.178 0.956 10 0 ACAERM O=C([O-])Cc1cnc2n1CCCCO2 74242461 573275382 /nfs/dbraw/zinc/27/53/82/573275382.db2.gz BIHOEAUQHYZGBG-UHFFFAOYSA-N -1 0 196.206 0.683 10 0 ACAERM C=CC(=O)N[C@H]1CCC[C@H]1C(=O)[O-] 82918641 573275099 /nfs/dbraw/zinc/27/50/99/573275099.db2.gz REIVIJWTORCQDM-RQJHMYQMSA-N -1 0 183.207 0.542 10 0 ACAERM O=C([O-])CCc1[nH]nc2c1CCOC2 74242666 573274944 /nfs/dbraw/zinc/27/49/44/573274944.db2.gz XBVZFOBNFAAQDE-UHFFFAOYSA-N -1 0 196.206 0.500 10 0 ACAERM O=C([O-])c1c([C@@H]2CCC[NH2+]2)o[n-]c1=O 74238575 573274974 /nfs/dbraw/zinc/27/49/74/573274974.db2.gz GJNNLEJCDQWDQY-BYPYZUCNSA-N -1 0 198.178 0.503 10 0 ACAERM C=CC(=O)N[C@H]1CCCC[C@H]1C(=O)[O-] 82918865 573274989 /nfs/dbraw/zinc/27/49/89/573274989.db2.gz BGWNBVYARFUQKW-SFYZADRCSA-N -1 0 197.234 0.932 10 0 ACAERM CCC(=O)N[C@H]1CCC[C@@H]1C(=O)[O-] 82918441 573275049 /nfs/dbraw/zinc/27/50/49/573275049.db2.gz QLBMJKAMIJJWQJ-BQBZGAKWSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])Cc1cc([C@H]2CCOC2)n[nH]1 74242473 573275054 /nfs/dbraw/zinc/27/50/54/573275054.db2.gz MRDQJBRPBFRHNB-LURJTMIESA-N -1 0 196.206 0.541 10 0 ACAERM Cc1nc(CCC(=O)[O-])[nH]c(=O)c1C 74242665 573275158 /nfs/dbraw/zinc/27/51/58/573275158.db2.gz ZLPZFVVFCBDEHO-UHFFFAOYSA-N -1 0 196.206 0.404 10 0 ACAERM C/C=C/C(=O)N[C@@H]1CCC[C@H]1C(=O)[O-] 82918544 573275160 /nfs/dbraw/zinc/27/51/60/573275160.db2.gz KOUPTGWOYTVBAQ-WGAMGKKUSA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H](c2ccon2)N1 74242556 573275316 /nfs/dbraw/zinc/27/53/16/573275316.db2.gz LNXHMRZOYDJUBV-XPUUQOCRSA-N -1 0 196.206 0.942 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)CSC2 74242269 573275434 /nfs/dbraw/zinc/27/54/34/573275434.db2.gz AKKPOPGWAJEIIF-UHFFFAOYSA-N -1 0 196.231 0.851 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)SCC2 74242300 573275537 /nfs/dbraw/zinc/27/55/37/573275537.db2.gz IQZYESPRQWFAAK-UHFFFAOYSA-N -1 0 196.231 0.752 10 0 ACAERM CC[C@H](C(=O)[O-])n1c(C)c(C)[nH]c1=O 74238484 573279097 /nfs/dbraw/zinc/27/90/97/573279097.db2.gz XZINCNQSJVZOBO-SSDOTTSWSA-N -1 0 198.222 0.829 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H](c2ccon2)N1 74242554 573275599 /nfs/dbraw/zinc/27/55/99/573275599.db2.gz LNXHMRZOYDJUBV-HTRCEHHLSA-N -1 0 196.206 0.942 10 0 ACAERM CC[C@@H]1COc2c(noc2C(=O)[O-])N1 74238594 573275688 /nfs/dbraw/zinc/27/56/88/573275688.db2.gz GZYZLPNRUALPSB-SCSAIBSYSA-N -1 0 198.178 0.956 10 0 ACAERM Cn1ccc(CN/C=C/C(=O)[O-])n1 236076604 573277159 /nfs/dbraw/zinc/27/71/59/573277159.db2.gz NIUNTZFISBKKMY-DUXPYHPUSA-N -1 0 181.195 0.108 10 0 ACAERM Cn1nccc1-c1cc(=O)n(C)[n-]1 236095280 573279859 /nfs/dbraw/zinc/27/98/59/573279859.db2.gz BOJLHDIDSXXEKX-UHFFFAOYSA-N -1 0 178.195 0.526 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H](c2cnco2)N1 74242562 573277196 /nfs/dbraw/zinc/27/71/96/573277196.db2.gz XJQRDIQDBFTLKA-BQBZGAKWSA-N -1 0 196.206 0.942 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1N1CCCC1=O 82919533 573276991 /nfs/dbraw/zinc/27/69/91/573276991.db2.gz JXECBKTTZYCLAS-SFYZADRCSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]1N1CCCC1=O 82919532 573277011 /nfs/dbraw/zinc/27/70/11/573277011.db2.gz JXECBKTTZYCLAS-YUMQZZPRSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])Cc1ncc([C@@H]2CCOC2)o1 257990276 573278169 /nfs/dbraw/zinc/27/81/69/573278169.db2.gz FGOHQRXLVBATCT-ZCFIWIBFSA-N -1 0 197.190 0.806 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]1N1CCNC1=O 82919552 573278190 /nfs/dbraw/zinc/27/81/90/573278190.db2.gz QPKGWLOSLXITII-BQBZGAKWSA-N -1 0 198.222 0.265 10 0 ACAERM CCC[C@](O)(C(=O)[O-])[C@@H]1CCOC1 212559372 573278193 /nfs/dbraw/zinc/27/81/93/573278193.db2.gz AAKIOROYQDNRKR-VXNVDRBHSA-N -1 0 188.223 0.639 10 0 ACAERM Cc1ccc(-n2[n-]c(C)cc2=O)nn1 116397278 573278246 /nfs/dbraw/zinc/27/82/46/573278246.db2.gz AWLAKGWRTRQEKT-UHFFFAOYSA-N -1 0 190.206 0.985 10 0 ACAERM CC(C)c1cc(=O)n2c(N)n[n-]c2n1 105866804 573278259 /nfs/dbraw/zinc/27/82/59/573278259.db2.gz VTLQBGLCSUUOOV-UHFFFAOYSA-N -1 0 193.210 0.123 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1N1CCCC1=O 82919531 573278300 /nfs/dbraw/zinc/27/83/00/573278300.db2.gz JXECBKTTZYCLAS-HTQZYQBOSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])Cc1cc([C@H]2CCOC2)on1 74240604 573278569 /nfs/dbraw/zinc/27/85/69/573278569.db2.gz MCBHGEBPMPFJEW-LURJTMIESA-N -1 0 197.190 0.806 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]1N1CCOC1=O 82919542 573278572 /nfs/dbraw/zinc/27/85/72/573278572.db2.gz XJCAUBNMEHVEHN-NKWVEPMBSA-N -1 0 199.206 0.692 10 0 ACAERM CN1CCOc2cc(CC(=O)[O-])oc21 74240605 573278623 /nfs/dbraw/zinc/27/86/23/573278623.db2.gz OKLLASVICCQRAR-UHFFFAOYSA-N -1 0 197.190 0.735 10 0 ACAERM CC[C@H]1COc2noc(C(=O)[O-])c2N1 74238598 573278684 /nfs/dbraw/zinc/27/86/84/573278684.db2.gz GMUMOWDMPWNKEE-BYPYZUCNSA-N -1 0 198.178 0.956 10 0 ACAERM CNc1ccc(C(=O)C(=O)[O-])cc1 238331107 573278711 /nfs/dbraw/zinc/27/87/11/573278711.db2.gz GEKBROMUFSODAO-UHFFFAOYSA-N -1 0 179.175 0.996 10 0 ACAERM CNC(=O)[C@H]1C[C@H](CC(=O)[O-])C1(C)C 238331540 573278818 /nfs/dbraw/zinc/27/88/18/573278818.db2.gz WURQBBLWKUAALD-RNFRBKRXSA-N -1 0 199.250 0.869 10 0 ACAERM Cc1cc(=O)n([C@H]2CCC[C@@H]2O)[n-]1 116397317 573278837 /nfs/dbraw/zinc/27/88/37/573278837.db2.gz KZPKHMJQKHXVEX-YUMQZZPRSA-N -1 0 182.223 0.983 10 0 ACAERM CC[C@H]1COc2c(C(=O)[O-])noc2N1 74238590 573278964 /nfs/dbraw/zinc/27/89/64/573278964.db2.gz GUGDRUSLJJSMGT-BYPYZUCNSA-N -1 0 198.178 0.956 10 0 ACAERM O=C(CO)Oc1ccc(C(=O)[O-])cc1 259401854 573279071 /nfs/dbraw/zinc/27/90/71/573279071.db2.gz CAMLNIXQFUGNIM-UHFFFAOYSA-N -1 0 196.158 0.283 10 0 ACAERM O=C([O-])CN1N=C2CCCC2C1=O 116397394 573279622 /nfs/dbraw/zinc/27/96/22/573279622.db2.gz PKZTUVFFSWMZLF-UHFFFAOYSA-N -1 0 182.179 0.162 10 0 ACAERM CCn1[n-]c(COC)cc1=O 116396810 573279632 /nfs/dbraw/zinc/27/96/32/573279632.db2.gz GPOMVZFSXHFWRT-UHFFFAOYSA-N -1 0 156.185 0.755 10 0 ACAERM O=C([O-])C[C@H]1CCc2[nH][nH]c(=O)c2C1 74242693 573279678 /nfs/dbraw/zinc/27/96/78/573279678.db2.gz IXQHHQHULOMENU-YFKPBYRVSA-N -1 0 196.206 0.695 10 0 ACAERM Cc1nc(CCC(=O)[O-])c(C)c(=O)[nH]1 74242670 573279744 /nfs/dbraw/zinc/27/97/44/573279744.db2.gz ISXPZGBABKRIGP-UHFFFAOYSA-N -1 0 196.206 0.404 10 0 ACAERM Cc1nc(=O)[nH]c(C(C)C)c1C(=O)[O-] 74242672 573279827 /nfs/dbraw/zinc/27/98/27/573279827.db2.gz ITIYMYWHCXWHCM-UHFFFAOYSA-N -1 0 196.206 0.900 10 0 ACAERM O=C([O-])Cc1cc([C@@H]2CCOC2)n[nH]1 74242472 573279911 /nfs/dbraw/zinc/27/99/11/573279911.db2.gz MRDQJBRPBFRHNB-ZCFIWIBFSA-N -1 0 196.206 0.541 10 0 ACAERM O=C([O-])CC[C@@H](O)CNc1ccc[nH]1 259066095 573279916 /nfs/dbraw/zinc/27/99/16/573279916.db2.gz QMTJTLUYTCNGGQ-SSDOTTSWSA-N -1 0 198.222 0.652 10 0 ACAERM CCc1[n-]n(C)c(=O)c1C 116396580 573280147 /nfs/dbraw/zinc/28/01/47/573280147.db2.gz KKMAVAKLDIALEJ-UHFFFAOYSA-N -1 0 140.186 0.997 10 0 ACAERM CC(C)(C)[C@@H](CC(=O)[O-])NC=O 129401024 573280190 /nfs/dbraw/zinc/28/01/90/573280190.db2.gz UJLGGXBKSBMPNI-ZCFIWIBFSA-N -1 0 173.212 0.622 10 0 ACAERM CCC1=NN(CC(=O)[O-])C(=O)C1C 116397406 573280202 /nfs/dbraw/zinc/28/02/02/573280202.db2.gz OGZMAOKUVGGCBY-UHFFFAOYSA-N -1 0 184.195 0.544 10 0 ACAERM Cn1nccc1-c1oncc1C(=O)[O-] 236093782 573280225 /nfs/dbraw/zinc/28/02/25/573280225.db2.gz DFYULRSFMPOYBL-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1cnnc1[C@@H]1[C@H](C(=O)[O-])C1(C)C 82923692 573280232 /nfs/dbraw/zinc/28/02/32/573280232.db2.gz PTGCSPWVYKYVCN-NTSWFWBYSA-N -1 0 195.222 0.639 10 0 ACAERM O=C([O-])CC[C@H](O)CNc1ccc[nH]1 259066097 573280290 /nfs/dbraw/zinc/28/02/90/573280290.db2.gz QMTJTLUYTCNGGQ-ZETCQYMHSA-N -1 0 198.222 0.652 10 0 ACAERM CC1(C)[C@@H](c2nc[nH]n2)[C@H]1C(=O)[O-] 82923691 573280321 /nfs/dbraw/zinc/28/03/21/573280321.db2.gz GCPIPRCRZXAEJO-UHNVWZDZSA-N -1 0 181.195 0.629 10 0 ACAERM O=C([O-])Cc1cc(N2CCCC2)n[nH]1 74244998 573280322 /nfs/dbraw/zinc/28/03/22/573280322.db2.gz VISJAZBBRRYPTI-UHFFFAOYSA-N -1 0 195.222 0.637 10 0 ACAERM O=C([O-])CN1N=C2CCCCC2C1=O 116397384 573280400 /nfs/dbraw/zinc/28/04/00/573280400.db2.gz YERJLXFZIRASHU-UHFFFAOYSA-N -1 0 196.206 0.552 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])[C@H]1c1nc(N)n[nH]1 82923652 573280471 /nfs/dbraw/zinc/28/04/71/573280471.db2.gz HBODYXYCTGSNIY-IUYQGCFVSA-N -1 0 196.210 0.211 10 0 ACAERM CNC(=O)N[C@@H]1CCC[C@@H]1C(=O)[O-] 82919849 573280476 /nfs/dbraw/zinc/28/04/76/573280476.db2.gz ZREZTVHQFUBSSF-NTSWFWBYSA-N -1 0 186.211 0.169 10 0 ACAERM Cc1nnc([C@H]2[C@H](C(=O)[O-])C2(C)C)[nH]1 82923673 573280545 /nfs/dbraw/zinc/28/05/45/573280545.db2.gz ADDPQRKRTBMZBC-PHDIDXHHSA-N -1 0 195.222 0.937 10 0 ACAERM O=C([O-])CC[C@H]1NC(=O)CS1 222981526 573280576 /nfs/dbraw/zinc/28/05/76/573280576.db2.gz NMAIAGHXHOGFMO-YFKPBYRVSA-N -1 0 175.209 0.040 10 0 ACAERM O=C([O-])Cc1n[nH]nc1C(F)(F)F 74245573 573280627 /nfs/dbraw/zinc/28/06/27/573280627.db2.gz ONZCBOSEEVMBKB-UHFFFAOYSA-N -1 0 195.100 0.451 10 0 ACAERM Cc1nnc([C@@H]2[C@@H](C(=O)[O-])C2(C)C)[nH]1 82923674 573281332 /nfs/dbraw/zinc/28/13/32/573281332.db2.gz ADDPQRKRTBMZBC-WDSKDSINSA-N -1 0 195.222 0.937 10 0 ACAERM O=C([O-])c1nc(Cc2cocn2)no1 74245550 573281373 /nfs/dbraw/zinc/28/13/73/573281373.db2.gz RURNNTQFBFJDLC-UHFFFAOYSA-N -1 0 195.134 0.347 10 0 ACAERM CO[C@@H]1C[C@@H](O)C[C@@](C)(C(=O)[O-])C1 238333263 573281423 /nfs/dbraw/zinc/28/14/23/573281423.db2.gz BJEZVPKEOUNJHF-ZXFLCMHBSA-N -1 0 188.223 0.637 10 0 ACAERM COC(=O)c1cnc(N)c(C(=O)[O-])c1 238331819 573281466 /nfs/dbraw/zinc/28/14/66/573281466.db2.gz DAWYZBBGVUEPSO-UHFFFAOYSA-N -1 0 196.162 0.149 10 0 ACAERM CCCc1nccn1C[C@@H](O)C(=O)[O-] 308538484 573282139 /nfs/dbraw/zinc/28/21/39/573282139.db2.gz SNWBHEBQNVHVFR-SSDOTTSWSA-N -1 0 198.222 0.281 10 0 ACAERM CCC[C@H](CC(=O)[O-])c1nnnn1C 258619320 573282140 /nfs/dbraw/zinc/28/21/40/573282140.db2.gz PYSKLPKVLCEMQQ-ZCFIWIBFSA-N -1 0 198.226 0.569 10 0 ACAERM Cc1cnc([C@@H]2CC[C@H](C(=O)[O-])N2)o1 74242749 573282202 /nfs/dbraw/zinc/28/22/02/573282202.db2.gz CEHIXDOERBJSPI-NKWVEPMBSA-N -1 0 196.206 0.861 10 0 ACAERM O=C([O-])CCOC(=O)c1ccccn1 308539984 573282413 /nfs/dbraw/zinc/28/24/13/573282413.db2.gz UKGUCUZGNNKUMK-UHFFFAOYSA-N -1 0 195.174 0.713 10 0 ACAERM Cc1nnc([C@H]2[C@@H](C(=O)[O-])C2(C)C)[nH]1 82923675 573282432 /nfs/dbraw/zinc/28/24/32/573282432.db2.gz ADDPQRKRTBMZBC-RITPCOANSA-N -1 0 195.222 0.937 10 0 ACAERM Cn1ncnc1[C@@H]1[C@@H](C(=O)[O-])C1(C)C 82923714 573282677 /nfs/dbraw/zinc/28/26/77/573282677.db2.gz YANFUWTZCPGSBB-WDSKDSINSA-N -1 0 195.222 0.639 10 0 ACAERM CN(CC(=O)[O-])C(=O)/C=C\C1CCC1 308537419 573282779 /nfs/dbraw/zinc/28/27/79/573282779.db2.gz SVRTUNYLUIZNFG-WAYWQWQTSA-N -1 0 197.234 0.886 10 0 ACAERM CNC(=O)N[C@H]1CCC[C@@H]1C(=O)[O-] 82919850 573282783 /nfs/dbraw/zinc/28/27/83/573282783.db2.gz ZREZTVHQFUBSSF-WDSKDSINSA-N -1 0 186.211 0.169 10 0 ACAERM CNc1ccc(C(=O)[O-])ccc1=O 238331993 573283547 /nfs/dbraw/zinc/28/35/47/573283547.db2.gz SQTHSYCZJVISEV-UHFFFAOYSA-N -1 0 179.175 0.787 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H](c2cocn2)N1 74242774 573282858 /nfs/dbraw/zinc/28/28/58/573282858.db2.gz FLGQGVAIBOVAMG-NKWVEPMBSA-N -1 0 196.206 0.942 10 0 ACAERM CC1(C)[C@H](C(=O)[O-])[C@H]1c1nc(N)n[nH]1 82923654 573282881 /nfs/dbraw/zinc/28/28/81/573282881.db2.gz HBODYXYCTGSNIY-IMJSIDKUSA-N -1 0 196.210 0.211 10 0 ACAERM Cn1cc(C[C@H]2CC[C@@H]2C(=O)[O-])nn1 236085992 573283034 /nfs/dbraw/zinc/28/30/34/573283034.db2.gz QTLHSKQWHPZBAC-SVRRBLITSA-N -1 0 195.222 0.468 10 0 ACAERM COc1cc(C(=O)C(=O)[O-])ccc1N 238331759 573283035 /nfs/dbraw/zinc/28/30/35/573283035.db2.gz LVZHCZTXLSJRLG-UHFFFAOYSA-N -1 0 195.174 0.545 10 0 ACAERM O=C([O-])C[C@H]1CCc2c([nH][nH]c2=O)C1 74242734 573283120 /nfs/dbraw/zinc/28/31/20/573283120.db2.gz HQIJIRHXDANZEL-YFKPBYRVSA-N -1 0 196.206 0.695 10 0 ACAERM Cn1cnnc1[C@H]1[C@@H](C(=O)[O-])C1(C)C 82923695 573283123 /nfs/dbraw/zinc/28/31/23/573283123.db2.gz PTGCSPWVYKYVCN-RITPCOANSA-N -1 0 195.222 0.639 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])[C@@H]1c1nc(N)n[nH]1 82923653 573283130 /nfs/dbraw/zinc/28/31/30/573283130.db2.gz HBODYXYCTGSNIY-QWWZWVQMSA-N -1 0 196.210 0.211 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H](c2cocn2)N1 74242776 573283259 /nfs/dbraw/zinc/28/32/59/573283259.db2.gz FLGQGVAIBOVAMG-RNFRBKRXSA-N -1 0 196.206 0.942 10 0 ACAERM CCc1nnc2n1C[C@@H](C(=O)[O-])CC2 74244952 573283278 /nfs/dbraw/zinc/28/32/78/573283278.db2.gz PCFKACYCBXIONJ-LURJTMIESA-N -1 0 195.222 0.488 10 0 ACAERM O=C([O-])C[C@@H]1CC(=O)c2ocnc2C1 74245490 573283295 /nfs/dbraw/zinc/28/32/95/573283295.db2.gz ICEWCVXMLAAELV-YFKPBYRVSA-N -1 0 195.174 0.894 10 0 ACAERM Cn1nccc1-c1cc(=O)o[n-]1 236091894 573283346 /nfs/dbraw/zinc/28/33/46/573283346.db2.gz TYKJHMZTHKGITO-UHFFFAOYSA-N -1 0 165.152 0.781 10 0 ACAERM O=C([O-])C[C@@H]1CCc2c([nH][nH]c2=O)C1 74242735 573283439 /nfs/dbraw/zinc/28/34/39/573283439.db2.gz HQIJIRHXDANZEL-RXMQYKEDSA-N -1 0 196.206 0.695 10 0 ACAERM O=C([O-])CC[C@@H]1NC(=O)CS1 222981581 573284111 /nfs/dbraw/zinc/28/41/11/573284111.db2.gz NMAIAGHXHOGFMO-RXMQYKEDSA-N -1 0 175.209 0.040 10 0 ACAERM Cn1ncnc1[C@H]1[C@H](C(=O)[O-])C1(C)C 82923713 573285004 /nfs/dbraw/zinc/28/50/04/573285004.db2.gz YANFUWTZCPGSBB-PHDIDXHHSA-N -1 0 195.222 0.639 10 0 ACAERM Cn1cc(C[C@H]2CC[C@H]2C(=O)[O-])nn1 236086096 573284882 /nfs/dbraw/zinc/28/48/82/573284882.db2.gz QTLHSKQWHPZBAC-HTRCEHHLSA-N -1 0 195.222 0.468 10 0 ACAERM CCC[C@@H](CC(=O)[O-])c1nnnn1C 258619317 573284926 /nfs/dbraw/zinc/28/49/26/573284926.db2.gz PYSKLPKVLCEMQQ-LURJTMIESA-N -1 0 198.226 0.569 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])[C@@H]1c1nc[nH]n1 82923689 573284937 /nfs/dbraw/zinc/28/49/37/573284937.db2.gz GCPIPRCRZXAEJO-RFZPGFLSSA-N -1 0 181.195 0.629 10 0 ACAERM Cn1ccc(N[C@@H]2CC[C@H]2C(=O)[O-])n1 236100904 573286039 /nfs/dbraw/zinc/28/60/39/573286039.db2.gz GWRBWALGGYIDAT-RNFRBKRXSA-N -1 0 195.222 0.695 10 0 ACAERM C[C@@H]1C[C@@H]([C@](C)(O)C(=O)[O-])CCO1 86186577 573285594 /nfs/dbraw/zinc/28/55/94/573285594.db2.gz PLHCGXIXAKHJAP-FJXKBIBVSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])Cc1cnc(-c2cnoc2)o1 74247290 573285974 /nfs/dbraw/zinc/28/59/74/573285974.db2.gz XCLVXUVDCRXHGP-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@@H]1CCCOCC1 86186992 573285786 /nfs/dbraw/zinc/28/57/86/573285786.db2.gz JISLVLJYTOMOOC-VXNVDRBHSA-N -1 0 188.223 0.639 10 0 ACAERM COC[C@@H](C)[C@@](C)(O)C(=O)[O-] 86186772 573285817 /nfs/dbraw/zinc/28/58/17/573285817.db2.gz REUCQNZZJIKYGD-IYSWYEEDSA-N -1 0 162.185 0.105 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@@H](C)COC 86187311 573285823 /nfs/dbraw/zinc/28/58/23/573285823.db2.gz ZMOKFJNAYRWSHE-POYBYMJQSA-N -1 0 176.212 0.495 10 0 ACAERM C[C@@H]1C[C@H]([C@](C)(O)C(=O)[O-])CCO1 86186574 573285989 /nfs/dbraw/zinc/28/59/89/573285989.db2.gz PLHCGXIXAKHJAP-BHNWBGBOSA-N -1 0 188.223 0.637 10 0 ACAERM COC(=O)[C@@H](CCSC)C(=O)[O-] 132354508 573285923 /nfs/dbraw/zinc/28/59/23/573285923.db2.gz OIXZCFMJTFKPCB-YFKPBYRVSA-N -1 0 192.236 0.613 10 0 ACAERM COC[C@H](C)[C@@](C)(O)C(=O)[O-] 86186770 573285995 /nfs/dbraw/zinc/28/59/95/573285995.db2.gz REUCQNZZJIKYGD-CAHLUQPWSA-N -1 0 162.185 0.105 10 0 ACAERM CCCc1nccn1C[C@H](O)C(=O)[O-] 308538488 573285950 /nfs/dbraw/zinc/28/59/50/573285950.db2.gz SNWBHEBQNVHVFR-ZETCQYMHSA-N -1 0 198.222 0.281 10 0 ACAERM CC[C@@](O)(C(=O)[O-])[C@@H]1CCCOC1 86187401 573285961 /nfs/dbraw/zinc/28/59/61/573285961.db2.gz PZPQWDZQGJCKLA-APPZFPTMSA-N -1 0 188.223 0.639 10 0 ACAERM Cc1nn2c(CC(=O)[O-])c(C)nc2[nH]1 74247028 573286589 /nfs/dbraw/zinc/28/65/89/573286589.db2.gz VCHNLQHVUHJCSO-UHFFFAOYSA-N -1 0 194.194 0.301 10 0 ACAERM CC(C)[C@](O)(C(=O)[O-])[C@H]1CCOC1 86187743 573286666 /nfs/dbraw/zinc/28/66/66/573286666.db2.gz ZSXDCFDUKANPIE-IONNQARKSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@H]1CCCOCC1 86186997 573286674 /nfs/dbraw/zinc/28/66/74/573286674.db2.gz JISLVLJYTOMOOC-CBAPKCEASA-N -1 0 188.223 0.639 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@H]1CCCOC1 86186911 573286729 /nfs/dbraw/zinc/28/67/29/573286729.db2.gz NHQCBTMPHBHGKU-XPUUQOCRSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])Cc1cc(-c2cn[nH]n2)on1 74247258 573286759 /nfs/dbraw/zinc/28/67/59/573286759.db2.gz FTXAKOYLQFUXPR-UHFFFAOYSA-N -1 0 194.150 0.087 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@H]1CCCOCC1 86186995 573286799 /nfs/dbraw/zinc/28/67/99/573286799.db2.gz JISLVLJYTOMOOC-IONNQARKSA-N -1 0 188.223 0.639 10 0 ACAERM Cn1ccc([N-]c2nnc(CN)o2)n1 236102865 573286932 /nfs/dbraw/zinc/28/69/32/573286932.db2.gz QDYWVLJZCNHHPY-UHFFFAOYSA-N -1 0 194.198 0.005 10 0 ACAERM CCOC(=N)C(=O)[O-] 116478919 573286993 /nfs/dbraw/zinc/28/69/93/573286993.db2.gz AJSBCNLVFATRFI-UHFFFAOYSA-N -1 0 117.104 0.085 10 0 ACAERM Nn1c(=O)cc([O-])c2ccccc21 116430075 573287058 /nfs/dbraw/zinc/28/70/58/573287058.db2.gz GCRKBPORFXPLFK-UHFFFAOYSA-N -1 0 176.175 0.421 10 0 ACAERM Cn1ccc(N[C@@H]2CC[C@@H]2C(=O)[O-])n1 236100885 573287142 /nfs/dbraw/zinc/28/71/42/573287142.db2.gz GWRBWALGGYIDAT-NKWVEPMBSA-N -1 0 195.222 0.695 10 0 ACAERM O=C([O-])Cc1nc2ccoc2c(=O)[nH]1 74247349 573287153 /nfs/dbraw/zinc/28/71/53/573287153.db2.gz SSSFWTHJHKKYBV-UHFFFAOYSA-N -1 0 194.146 0.143 10 0 ACAERM O=C([O-])Cc1cnoc1-c1cnco1 74247306 573287174 /nfs/dbraw/zinc/28/71/74/573287174.db2.gz CONDTGMPZDEVMT-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@@H]1CCCOC1 86187399 573287231 /nfs/dbraw/zinc/28/72/31/573287231.db2.gz PZPQWDZQGJCKLA-VXNVDRBHSA-N -1 0 188.223 0.639 10 0 ACAERM CC(C)[C@@](O)(C(=O)[O-])[C@@H]1CCOC1 86187741 573287436 /nfs/dbraw/zinc/28/74/36/573287436.db2.gz ZSXDCFDUKANPIE-APPZFPTMSA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])CCc1ncc2c(n1)OCC2 74247207 573287474 /nfs/dbraw/zinc/28/74/74/573287474.db2.gz GZOTXRGFSDTCRD-UHFFFAOYSA-N -1 0 194.190 0.429 10 0 ACAERM Cc1c[nH]c2nnc(CCC(=O)[O-])n12 74247029 573287514 /nfs/dbraw/zinc/28/75/14/573287514.db2.gz KWBUTKSMWSXBSB-UHFFFAOYSA-N -1 0 194.194 0.383 10 0 ACAERM CN(C)c1cc(NCC(=O)[O-])ncn1 259069961 573287552 /nfs/dbraw/zinc/28/75/52/573287552.db2.gz XFDBQYTWSNUFQK-UHFFFAOYSA-N -1 0 196.210 0.039 10 0 ACAERM CC[C@H](C)[C@](C)(O)C(=O)[O-] 86186601 573287561 /nfs/dbraw/zinc/28/75/61/573287561.db2.gz TXNVDEXASDCGQH-FSPLSTOPSA-N -1 0 146.186 0.868 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H]1CCOC1 86187370 573287572 /nfs/dbraw/zinc/28/75/72/573287572.db2.gz GNHQEDBPVYVVEF-POYBYMJQSA-N -1 0 174.196 0.249 10 0 ACAERM NCC(=O)c1ccc(F)c([O-])c1F 257994039 573287600 /nfs/dbraw/zinc/28/76/00/573287600.db2.gz FUOCXDLXWQKOQJ-UHFFFAOYSA-N -1 0 187.145 0.812 10 0 ACAERM CC[C@@](O)(C(=O)[O-])[C@@H]1CCOC1 86187368 573287607 /nfs/dbraw/zinc/28/76/07/573287607.db2.gz GNHQEDBPVYVVEF-SVRRBLITSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])C[C@@H]1Oc2ccccc2[C@@H]1O 74247223 573287610 /nfs/dbraw/zinc/28/76/10/573287610.db2.gz ZRNQEHUOROQEBT-WPRPVWTQSA-N -1 0 194.186 0.956 10 0 ACAERM CC[C@@](O)(C(=O)[O-])[C@H]1CCOC1 86187372 573287665 /nfs/dbraw/zinc/28/76/65/573287665.db2.gz GNHQEDBPVYVVEF-XPUUQOCRSA-N -1 0 174.196 0.249 10 0 ACAERM CSCCn1nccc1C(=O)[O-] 129463793 573287671 /nfs/dbraw/zinc/28/76/71/573287671.db2.gz PCWPXRATJZYBMD-UHFFFAOYSA-N -1 0 186.236 0.944 10 0 ACAERM Cc1nc2c(c(CC(=O)[O-])n1)NCC2 74248576 573287729 /nfs/dbraw/zinc/28/77/29/573287729.db2.gz DTWFQIBJQHMHIT-UHFFFAOYSA-N -1 0 193.206 0.380 10 0 ACAERM Cc1[nH]c2cc(CC(=O)[O-])nn2c1C 74248555 573287761 /nfs/dbraw/zinc/28/77/61/573287761.db2.gz OHOOQAJCJHVUCS-UHFFFAOYSA-N -1 0 193.206 0.906 10 0 ACAERM O=C([O-])C[C@H]1CCc2nc[nH]c(=O)c21 74247192 573287803 /nfs/dbraw/zinc/28/78/03/573287803.db2.gz QJKQYXAMFNPOGI-RXMQYKEDSA-N -1 0 194.190 0.274 10 0 ACAERM CO/C=C/[C@@]1(C)O[C@@H]1C(=O)[O-] 238333555 573287825 /nfs/dbraw/zinc/28/78/25/573287825.db2.gz UVVRLZNDJHYZCU-JMLTUICZSA-N -1 0 158.153 0.389 10 0 ACAERM Cn1ncnc1[C@H]1CC[C@H](C(=O)[O-])C1 236101543 573287989 /nfs/dbraw/zinc/28/79/89/573287989.db2.gz ZYAUXJPPNSQTAD-BQBZGAKWSA-N -1 0 195.222 0.783 10 0 ACAERM Cn1cc2c(n1)C[C@H](CC(=O)[O-])CC2 74246773 573287935 /nfs/dbraw/zinc/28/79/35/573287935.db2.gz YLSGUTZTIVXJBO-SSDOTTSWSA-N -1 0 194.234 1.000 10 0 ACAERM CC[C@@H](C)[C@@](C)(O)C(=O)[O-] 86186603 573288510 /nfs/dbraw/zinc/28/85/10/573288510.db2.gz TXNVDEXASDCGQH-IYSWYEEDSA-N -1 0 146.186 0.868 10 0 ACAERM Cn1cnc2c1CC[C@@H](CC(=O)[O-])C2 74246642 573288540 /nfs/dbraw/zinc/28/85/40/573288540.db2.gz NADRHPXZXZEMLX-SSDOTTSWSA-N -1 0 194.234 1.000 10 0 ACAERM Cn1cnc2c1CC[C@H](CC(=O)[O-])C2 74246641 573288615 /nfs/dbraw/zinc/28/86/15/573288615.db2.gz NADRHPXZXZEMLX-ZETCQYMHSA-N -1 0 194.234 1.000 10 0 ACAERM CC(C)[C@@](O)(C(=O)[O-])[C@H]1CCOC1 86187746 573288633 /nfs/dbraw/zinc/28/86/33/573288633.db2.gz ZSXDCFDUKANPIE-CBAPKCEASA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1N1CCCCC1=O 259405824 573288636 /nfs/dbraw/zinc/28/86/36/573288636.db2.gz YEDASAORFFIMRA-NKWVEPMBSA-N -1 0 183.207 0.472 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@@H]1CCCOC1 86186908 573288745 /nfs/dbraw/zinc/28/87/45/573288745.db2.gz NHQCBTMPHBHGKU-SVRRBLITSA-N -1 0 174.196 0.249 10 0 ACAERM CC(C)[C@](O)(C(=O)[O-])[C@@H]1CCOC1 86187740 573288752 /nfs/dbraw/zinc/28/87/52/573288752.db2.gz ZSXDCFDUKANPIE-VXNVDRBHSA-N -1 0 188.223 0.495 10 0 ACAERM CO/C=C/[C@@]1(C)O[C@H]1C(=O)[O-] 238333566 573288767 /nfs/dbraw/zinc/28/87/67/573288767.db2.gz UVVRLZNDJHYZCU-SYBAPARRSA-N -1 0 158.153 0.389 10 0 ACAERM O=C([O-])C[C@H]1CCc2c1nc[nH]c2=O 74247193 573288784 /nfs/dbraw/zinc/28/87/84/573288784.db2.gz CXAYZKOEJXALCY-RXMQYKEDSA-N -1 0 194.190 0.274 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@@H]1CCCOCC1 86186993 573289555 /nfs/dbraw/zinc/28/95/55/573289555.db2.gz JISLVLJYTOMOOC-APPZFPTMSA-N -1 0 188.223 0.639 10 0 ACAERM COc1ccc(C(=O)[O-])c(O)c1N 116504988 573288896 /nfs/dbraw/zinc/28/88/96/573288896.db2.gz GLNDMRAULQPRMT-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1cc[nH]c1 258622773 573288935 /nfs/dbraw/zinc/28/89/35/573288935.db2.gz CBNKMXUSYSTPLN-BQBZGAKWSA-N -1 0 194.190 0.674 10 0 ACAERM C[C@@](O)(C(=O)[O-])C1CCSCC1 86186380 573289590 /nfs/dbraw/zinc/28/95/90/573289590.db2.gz BRFDNNGTIAAOIZ-QMMMGPOBSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])Cc1n[nH]nc1-c1cnoc1 74247259 573289119 /nfs/dbraw/zinc/28/91/19/573289119.db2.gz GCWCJDLYPXATTE-UHFFFAOYSA-N -1 0 194.150 0.087 10 0 ACAERM Cn1cc2cc(CC(=O)[O-])n(C)c2n1 74248561 573289154 /nfs/dbraw/zinc/28/91/54/573289154.db2.gz CZQWCTKZHAWFDP-UHFFFAOYSA-N -1 0 193.206 0.539 10 0 ACAERM COC(=O)[C@@H]1CCCO[C@H]1C(=O)[O-] 238333736 573289210 /nfs/dbraw/zinc/28/92/10/573289210.db2.gz KWVHIJDNCUYDSI-PHDIDXHHSA-N -1 0 188.179 0.039 10 0 ACAERM O=C([O-])Cc1ncc(-c2cnco2)o1 74247300 573289232 /nfs/dbraw/zinc/28/92/32/573289232.db2.gz FXYOSXAJOPWRDH-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H]1CCCOC1 86187402 573289248 /nfs/dbraw/zinc/28/92/48/573289248.db2.gz PZPQWDZQGJCKLA-IONNQARKSA-N -1 0 188.223 0.639 10 0 ACAERM Cn1ncnc1[C@@H]1CC[C@@H](C(=O)[O-])C1 236101478 573289251 /nfs/dbraw/zinc/28/92/51/573289251.db2.gz ZYAUXJPPNSQTAD-RNFRBKRXSA-N -1 0 195.222 0.783 10 0 ACAERM Cn1ccc(N[C@H]2CC[C@H]2C(=O)[O-])n1 236101109 573289263 /nfs/dbraw/zinc/28/92/63/573289263.db2.gz GWRBWALGGYIDAT-RQJHMYQMSA-N -1 0 195.222 0.695 10 0 ACAERM O=C([O-])Cc1nc(-c2cn[nH]c2)no1 74247264 573289268 /nfs/dbraw/zinc/28/92/68/573289268.db2.gz KHZWWHQYRKJLAD-UHFFFAOYSA-N -1 0 194.150 0.087 10 0 ACAERM O=C([O-])Cc1nccn2cccc12 257994954 573289363 /nfs/dbraw/zinc/28/93/63/573289363.db2.gz LEHZKUIXHHWGAV-UHFFFAOYSA-N -1 0 176.175 0.961 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@@H]1CCOC1 86187366 573289375 /nfs/dbraw/zinc/28/93/75/573289375.db2.gz GNHQEDBPVYVVEF-HTRCEHHLSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])C[C@H]1Oc2ccccc2[C@H]1O 74247226 573289376 /nfs/dbraw/zinc/28/93/76/573289376.db2.gz ZRNQEHUOROQEBT-PSASIEDQSA-N -1 0 194.186 0.956 10 0 ACAERM O=C([O-])C[C@@H]1CCc2nc[nH]c(=O)c21 74247191 573289381 /nfs/dbraw/zinc/28/93/81/573289381.db2.gz QJKQYXAMFNPOGI-YFKPBYRVSA-N -1 0 194.190 0.274 10 0 ACAERM O=C([O-])Cc1cnc2c(n1)COCC2 74247206 573289401 /nfs/dbraw/zinc/28/94/01/573289401.db2.gz VPZIBDAICAOKSW-UHFFFAOYSA-N -1 0 194.190 0.176 10 0 ACAERM Cc1nc(CC(=O)[O-])nc2c1CCO2 74247187 573289408 /nfs/dbraw/zinc/28/94/08/573289408.db2.gz ATGDBZPAFNCCGN-UHFFFAOYSA-N -1 0 194.190 0.347 10 0 ACAERM Cn1ncnc1[C@@H]1CC[C@H](C(=O)[O-])C1 236101494 573289416 /nfs/dbraw/zinc/28/94/16/573289416.db2.gz ZYAUXJPPNSQTAD-RQJHMYQMSA-N -1 0 195.222 0.783 10 0 ACAERM COC(=O)[C@H]1CCCO[C@@H]1C(=O)[O-] 238324625 573289428 /nfs/dbraw/zinc/28/94/28/573289428.db2.gz KWVHIJDNCUYDSI-WDSKDSINSA-N -1 0 188.179 0.039 10 0 ACAERM CC[C@@H](C)[C@](C)(O)C(=O)[O-] 86186598 573289443 /nfs/dbraw/zinc/28/94/43/573289443.db2.gz TXNVDEXASDCGQH-VDTYLAMSSA-N -1 0 146.186 0.868 10 0 ACAERM O=C([O-])Cc1nc(-c2c[nH]cn2)no1 74247260 573290452 /nfs/dbraw/zinc/29/04/52/573290452.db2.gz PVVMHTDPGJOMRU-UHFFFAOYSA-N -1 0 194.150 0.087 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1N1CCCCC1=O 259405822 573290461 /nfs/dbraw/zinc/29/04/61/573290461.db2.gz YEDASAORFFIMRA-BQBZGAKWSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])C[C@@]1(O)COc2ccccc21 74247222 573290484 /nfs/dbraw/zinc/29/04/84/573290484.db2.gz BRZGKKBOCKDVGN-SNVBAGLBSA-N -1 0 194.186 0.741 10 0 ACAERM Cc1cc2nc(CC(=O)[O-])cn2n1C 74248581 573290275 /nfs/dbraw/zinc/29/02/75/573290275.db2.gz JYIVVESIPAXHNI-UHFFFAOYSA-N -1 0 193.206 0.608 10 0 ACAERM Cc1ncc(OCCC(=O)[O-])cn1 258281875 573290283 /nfs/dbraw/zinc/29/02/83/573290283.db2.gz BSFOFKVHWGWDAJ-UHFFFAOYSA-N -1 0 182.179 0.639 10 0 ACAERM Cc1c(CCC(=O)[O-])nn2cc[nH]c12 74248578 573290373 /nfs/dbraw/zinc/29/03/73/573290373.db2.gz VIHVZCWFOLFKDA-UHFFFAOYSA-N -1 0 193.206 0.988 10 0 ACAERM O=C([O-])C[C@H]1COC(=O)N(C2CC2)C1 259071827 573290982 /nfs/dbraw/zinc/29/09/82/573290982.db2.gz BUSKKWZTMQFWBQ-ZCFIWIBFSA-N -1 0 199.206 0.692 10 0 ACAERM C=C(C)[C@H](C(=O)[O-])N(C=O)C(C)C 158920048 573291027 /nfs/dbraw/zinc/29/10/27/573291027.db2.gz ZRKJKAFBVRFQJB-MRVPVSSYSA-N -1 0 185.223 0.883 10 0 ACAERM C=C(C)[C@@H](C(=O)[O-])N(C)C(C)=O 158919056 573291037 /nfs/dbraw/zinc/29/10/37/573291037.db2.gz MLSRDIOZXFLOKB-ZETCQYMHSA-N -1 0 171.196 0.494 10 0 ACAERM Cn1ncc(CC(C)(C)CC(=O)[O-])n1 308534861 573291049 /nfs/dbraw/zinc/29/10/49/573291049.db2.gz RMMIUTDSPOMRKH-UHFFFAOYSA-N -1 0 197.238 0.859 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1N1CCCCC1=O 259405826 573291109 /nfs/dbraw/zinc/29/11/09/573291109.db2.gz YEDASAORFFIMRA-RNFRBKRXSA-N -1 0 183.207 0.472 10 0 ACAERM C=C(C)[C@@H](C(=O)[O-])N(C=O)C1CC1 158921051 573291215 /nfs/dbraw/zinc/29/12/15/573291215.db2.gz IHKOIBDXJXMXTA-QMMMGPOBSA-N -1 0 183.207 0.637 10 0 ACAERM C=C(C)[C@H](C(=O)[O-])N(C=O)C1CC1 158921180 573291248 /nfs/dbraw/zinc/29/12/48/573291248.db2.gz IHKOIBDXJXMXTA-MRVPVSSYSA-N -1 0 183.207 0.637 10 0 ACAERM Nc1cc([C@H](O)C(=O)[O-])ccc1O 259404499 573291253 /nfs/dbraw/zinc/29/12/53/573291253.db2.gz LPUOKRUQKUWSSY-ZETCQYMHSA-N -1 0 183.163 0.092 10 0 ACAERM C=C(C)[C@@H](C(=O)[O-])N(C=O)C(C)C 158919923 573292132 /nfs/dbraw/zinc/29/21/32/573292132.db2.gz ZRKJKAFBVRFQJB-QMMMGPOBSA-N -1 0 185.223 0.883 10 0 ACAERM O=C([O-])CCN1CCCC(=O)C1 257997408 573292156 /nfs/dbraw/zinc/29/21/56/573292156.db2.gz GBWGRXGIQWCUGM-UHFFFAOYSA-N -1 0 171.196 0.126 10 0 ACAERM COC[C@H](C)C(=O)CCC(=O)[O-] 132311765 573292197 /nfs/dbraw/zinc/29/21/97/573292197.db2.gz QMOMAULQRWRKLD-LURJTMIESA-N -1 0 174.196 0.703 10 0 ACAERM Cc1cnc2ccnc(CC(=O)[O-])n12 74273326 573292509 /nfs/dbraw/zinc/29/25/09/573292509.db2.gz VRJNVMBPVGMIOJ-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM O=C([O-])c1nccc2n[nH]nc12 258622538 573292551 /nfs/dbraw/zinc/29/25/51/573292551.db2.gz WWLWPVZJTJKIKG-UHFFFAOYSA-N -1 0 164.124 0.051 10 0 ACAERM Cc1c(CC(=O)[O-])[nH]c2ncncc12 74273294 573292934 /nfs/dbraw/zinc/29/29/34/573292934.db2.gz FKDZYQNEUYLRAT-UHFFFAOYSA-N -1 0 191.190 0.893 10 0 ACAERM C=C(C)[C@H](C(=O)[O-])N(C=O)CCC 158920887 573292958 /nfs/dbraw/zinc/29/29/58/573292958.db2.gz STJKRGHUNQWFRV-MRVPVSSYSA-N -1 0 185.223 0.884 10 0 ACAERM Cn1ncc2c(CC(=O)[O-])nccc21 74273451 573292966 /nfs/dbraw/zinc/29/29/66/573292966.db2.gz MXERSBSEEWDBQQ-UHFFFAOYSA-N -1 0 191.190 0.595 10 0 ACAERM Cn1ccc(CC2(C(=O)[O-])CC2)n1 123977329 573292979 /nfs/dbraw/zinc/29/29/79/573292979.db2.gz MFRHQXKPXPYAFK-UHFFFAOYSA-N -1 0 180.207 0.827 10 0 ACAERM CC(C)N(C)C(=O)C[C@@H](C)C(=O)[O-] 258622641 573293088 /nfs/dbraw/zinc/29/30/88/573293088.db2.gz BZZYNLVVPSLWEF-SSDOTTSWSA-N -1 0 187.239 0.964 10 0 ACAERM Cc1cc(CC(=O)[O-])nc2nccn12 74273315 573293192 /nfs/dbraw/zinc/29/31/92/573293192.db2.gz KGWDFWXCJFCCIF-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM CCN(C)C(=O)c1cc(C(=O)[O-])no1 393581911 573293228 /nfs/dbraw/zinc/29/32/28/573293228.db2.gz GDCHOPKSRHLNIA-UHFFFAOYSA-N -1 0 198.178 0.465 10 0 ACAERM C=C(C)[C@@H](C(=O)[O-])N(CC)C(C)=O 158919367 573293248 /nfs/dbraw/zinc/29/32/48/573293248.db2.gz UMRLGTFBFQCGEC-QMMMGPOBSA-N -1 0 185.223 0.884 10 0 ACAERM COC(=O)[C@@]1(C(=O)[O-])[C@H]2CCC=C[C@H]21 238325735 573293251 /nfs/dbraw/zinc/29/32/51/573293251.db2.gz RVGFDJOWQDQCLL-MATHAZKKSA-N -1 0 196.202 0.826 10 0 ACAERM Cn1cc2c(CC(=O)[O-])nccc2n1 74273454 573293504 /nfs/dbraw/zinc/29/35/04/573293504.db2.gz WBEOVFLWYUDQGV-UHFFFAOYSA-N -1 0 191.190 0.595 10 0 ACAERM C=C(C)[C@@H](C(=O)[O-])N(C=O)CCC 158920733 573293517 /nfs/dbraw/zinc/29/35/17/573293517.db2.gz STJKRGHUNQWFRV-QMMMGPOBSA-N -1 0 185.223 0.884 10 0 ACAERM CN1C[C@H](CC(=O)[O-])COC1=O 259071880 573293558 /nfs/dbraw/zinc/29/35/58/573293558.db2.gz BWNFAIXCCNWBFI-YFKPBYRVSA-N -1 0 173.168 0.159 10 0 ACAERM Nc1cc([C@@H](O)C(=O)[O-])ccc1O 259404497 573293571 /nfs/dbraw/zinc/29/35/71/573293571.db2.gz LPUOKRUQKUWSSY-SSDOTTSWSA-N -1 0 183.163 0.092 10 0 ACAERM O=C(Nc1cc[nH]c1)[C@H]1C[C@H]1C(=O)[O-] 258622776 573293584 /nfs/dbraw/zinc/29/35/84/573293584.db2.gz CBNKMXUSYSTPLN-NKWVEPMBSA-N -1 0 194.190 0.674 10 0 ACAERM Cn1cc(N[C@@H](C(=O)[O-])C2CC2)cn1 236112321 573295385 /nfs/dbraw/zinc/29/53/85/573295385.db2.gz VZRFUILGAFYDEF-MRVPVSSYSA-N -1 0 195.222 0.695 10 0 ACAERM Nc1csc(CC(=O)[O-])n1 116585632 573295103 /nfs/dbraw/zinc/29/51/03/573295103.db2.gz JMWPXJYTORPHOB-UHFFFAOYSA-N -1 0 158.182 0.352 10 0 ACAERM O=C([O-])c1cncc(-n2cccn2)c1 74276637 573295170 /nfs/dbraw/zinc/29/51/70/573295170.db2.gz LOGIIKIQHYALIR-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM COC(=O)[C@H]1CCCO[C@H]1C(=O)[O-] 238324637 573295289 /nfs/dbraw/zinc/29/52/89/573295289.db2.gz KWVHIJDNCUYDSI-NTSWFWBYSA-N -1 0 188.179 0.039 10 0 ACAERM CC[C@H](SC1COC1)C(=O)[O-] 86194711 573295309 /nfs/dbraw/zinc/29/53/09/573295309.db2.gz PPSLIKKGCURTCG-LURJTMIESA-N -1 0 176.237 0.982 10 0 ACAERM CC(C)N(C)C(=O)C[C@H](C)C(=O)[O-] 258622645 573295314 /nfs/dbraw/zinc/29/53/14/573295314.db2.gz BZZYNLVVPSLWEF-ZETCQYMHSA-N -1 0 187.239 0.964 10 0 ACAERM Cn1cc(N[C@H](C(=O)[O-])C2CC2)cn1 236111917 573295457 /nfs/dbraw/zinc/29/54/57/573295457.db2.gz VZRFUILGAFYDEF-QMMMGPOBSA-N -1 0 195.222 0.695 10 0 ACAERM C[C@H](SC1COC1)C(=O)[O-] 86194686 573296179 /nfs/dbraw/zinc/29/61/79/573296179.db2.gz BXVVPTOSEALDHN-BYPYZUCNSA-N -1 0 162.210 0.592 10 0 ACAERM CN1C[C@@H](CC(=O)[O-])COC1=O 259071879 573296181 /nfs/dbraw/zinc/29/61/81/573296181.db2.gz BWNFAIXCCNWBFI-RXMQYKEDSA-N -1 0 173.168 0.159 10 0 ACAERM Cc1c[nH]c2nc(CC(=O)[O-])ncc12 74273519 573296192 /nfs/dbraw/zinc/29/61/92/573296192.db2.gz RPDCNBPEBHADSM-UHFFFAOYSA-N -1 0 191.190 0.893 10 0 ACAERM CO[C@@H]1C[C@H](O)C[C@@](C)(C(=O)[O-])C1 238336421 573296193 /nfs/dbraw/zinc/29/61/93/573296193.db2.gz BJEZVPKEOUNJHF-LKEWCRSYSA-N -1 0 188.223 0.637 10 0 ACAERM Cc1ccnc2nc(CC(=O)[O-])cn12 74273327 573296202 /nfs/dbraw/zinc/29/62/02/573296202.db2.gz VXOUEJQWOPOTIF-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Cn1cc([N-]c2nnc(CN)o2)cn1 236114248 573296229 /nfs/dbraw/zinc/29/62/29/573296229.db2.gz QNVNVEMOFUTNAB-UHFFFAOYSA-N -1 0 194.198 0.005 10 0 ACAERM Cn1cc(N[C@H]2CC[C@@H]2C(=O)[O-])cn1 236112543 573296335 /nfs/dbraw/zinc/29/63/35/573296335.db2.gz JDOFMMCIHHYDGH-YUMQZZPRSA-N -1 0 195.222 0.695 10 0 ACAERM C[C@@H](SC1COC1)C(=O)[O-] 86194687 573296886 /nfs/dbraw/zinc/29/68/86/573296886.db2.gz BXVVPTOSEALDHN-SCSAIBSYSA-N -1 0 162.210 0.592 10 0 ACAERM COC1=NO[C@@H](CC(=O)[O-])C1 258622457 573296736 /nfs/dbraw/zinc/29/67/36/573296736.db2.gz WUVVTCULQYUJOH-SCSAIBSYSA-N -1 0 159.141 0.210 10 0 ACAERM Cc1cc2nc(CC(=O)[O-])cn2cn1 74273324 573296806 /nfs/dbraw/zinc/29/68/06/573296806.db2.gz LYEUGKXGKZUMCT-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Cn1cnc2c(CC(=O)[O-])nccc21 74273448 573296819 /nfs/dbraw/zinc/29/68/19/573296819.db2.gz UCZOZHWQHMBMKS-UHFFFAOYSA-N -1 0 191.190 0.595 10 0 ACAERM O=C([O-])CCc1ccn2ccnc2n1 74273318 573296826 /nfs/dbraw/zinc/29/68/26/573296826.db2.gz DEWPUSKHNUKLSC-UHFFFAOYSA-N -1 0 191.190 0.747 10 0 ACAERM CC[C@H](C)N1CCOC[C@@H]1C(=O)[O-] 74279165 573301528 /nfs/dbraw/zinc/30/15/28/573301528.db2.gz NXQSXPLSPIDLEI-JGVFFNPUSA-N -1 0 187.239 0.570 10 0 ACAERM Cc1nc(C)c([C@@H](O)CC(=O)[O-])o1 74281981 573300580 /nfs/dbraw/zinc/30/05/80/573300580.db2.gz IKPJQZKZNLQEIU-LURJTMIESA-N -1 0 185.179 0.800 10 0 ACAERM CCN(CC(=O)[O-])c1nccnc1C 214545353 573299627 /nfs/dbraw/zinc/29/96/27/573299627.db2.gz BSYLSTSIRANZFM-UHFFFAOYSA-N -1 0 195.222 0.696 10 0 ACAERM C[C@H]1COc2c(noc2C(=O)[O-])N1 74284235 573299688 /nfs/dbraw/zinc/29/96/88/573299688.db2.gz VKNHQGSQJIOQSY-VKHMYHEASA-N -1 0 184.151 0.566 10 0 ACAERM CN(CC(=O)[O-])[C@H]1CCCCC1=O 74281645 573299724 /nfs/dbraw/zinc/29/97/24/573299724.db2.gz FQABPOAXXYIGLL-ZETCQYMHSA-N -1 0 185.223 0.515 10 0 ACAERM O=C([O-])c1cc(NC2CC2)n[nH]c1=O 259406823 573300002 /nfs/dbraw/zinc/30/00/02/573300002.db2.gz ISHVQELKCIIGRG-UHFFFAOYSA-N -1 0 195.178 0.455 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2N=CO[C@H]2C1 257993403 573300120 /nfs/dbraw/zinc/30/01/20/573300120.db2.gz OGBRNFBXMSADKW-VQVTYTSYSA-N -1 0 169.180 0.667 10 0 ACAERM O=Cc1cccc(/C=C/C(=O)[O-])n1 116576174 573300208 /nfs/dbraw/zinc/30/02/08/573300208.db2.gz DRPYCKLZMLHOQW-SNAWJCMRSA-N -1 0 177.159 0.992 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2N=CO[C@@H]2C1 257993396 573300347 /nfs/dbraw/zinc/30/03/47/573300347.db2.gz OGBRNFBXMSADKW-DSYKOEDSSA-N -1 0 169.180 0.667 10 0 ACAERM CN(C)[C@@H](C(=O)[O-])c1nccs1 74280452 573300409 /nfs/dbraw/zinc/30/04/09/573300409.db2.gz BVNYMWLXRNLEAR-RXMQYKEDSA-N -1 0 186.236 0.830 10 0 ACAERM Cn1cc(C[C@@H]2CC[C@@H]2C(=O)[O-])nn1 236118837 573300434 /nfs/dbraw/zinc/30/04/34/573300434.db2.gz QTLHSKQWHPZBAC-XPUUQOCRSA-N -1 0 195.222 0.468 10 0 ACAERM Cn1cccc1C(=O)OCCC(=O)[O-] 308547807 573300456 /nfs/dbraw/zinc/30/04/56/573300456.db2.gz WFTNMYZRYYYZMG-UHFFFAOYSA-N -1 0 197.190 0.657 10 0 ACAERM O=C([O-])[C@@]1(CF)CCCCO1 223647241 573300482 /nfs/dbraw/zinc/30/04/82/573300482.db2.gz CQSSUFZFSZLYHX-ZETCQYMHSA-N -1 0 162.160 0.980 10 0 ACAERM CC(C)(C(=O)[O-])c1csc(=O)[nH]1 74279296 573300655 /nfs/dbraw/zinc/30/06/55/573300655.db2.gz MUMKHVYSVOEOFQ-UHFFFAOYSA-N -1 0 187.220 0.799 10 0 ACAERM CC[C@@H](C)N1CCOC[C@@H]1C(=O)[O-] 74279162 573300687 /nfs/dbraw/zinc/30/06/87/573300687.db2.gz NXQSXPLSPIDLEI-HTQZYQBOSA-N -1 0 187.239 0.570 10 0 ACAERM C[C@](O)(CC(=O)[O-])c1ncns1 74278057 573300701 /nfs/dbraw/zinc/30/07/01/573300701.db2.gz GDAOXUJQGSUWDW-LURJTMIESA-N -1 0 188.208 0.220 10 0 ACAERM CNC(=O)c1c(C)occ(O)c1=O 238335915 573300753 /nfs/dbraw/zinc/30/07/53/573300753.db2.gz TVVCIZLGTKRISQ-UHFFFAOYSA-N -1 0 183.163 0.013 10 0 ACAERM Cc1scnc1[C@@H](O)CC(=O)[O-] 74279278 573300817 /nfs/dbraw/zinc/30/08/17/573300817.db2.gz KEFCBGHQGREMAG-YFKPBYRVSA-N -1 0 187.220 0.960 10 0 ACAERM CCc1sc(=O)[nH]c1CC(=O)[O-] 74279294 573300794 /nfs/dbraw/zinc/30/07/94/573300794.db2.gz XFIAJXZYPWYIGO-UHFFFAOYSA-N -1 0 187.220 0.626 10 0 ACAERM O=C([O-])Cc1cn2c(n1)SCC2 74283820 573300800 /nfs/dbraw/zinc/30/08/00/573300800.db2.gz KFWGAPHPAWTRGA-UHFFFAOYSA-N -1 0 184.220 0.616 10 0 ACAERM C[C@@](O)(CC(=O)[O-])c1cncs1 74279238 573300876 /nfs/dbraw/zinc/30/08/76/573300876.db2.gz UITPDCCDPOXXCO-SSDOTTSWSA-N -1 0 187.220 0.825 10 0 ACAERM Cn1nnc(C=C([O-])c2ccco2)n1 236120941 573300935 /nfs/dbraw/zinc/30/09/35/573300935.db2.gz KAVLGTRSDNCNBW-UHFFFAOYSA-N -1 0 192.178 0.229 10 0 ACAERM CN1CCCN(CCC(=O)[O-])C1=O 74280663 573300954 /nfs/dbraw/zinc/30/09/54/573300954.db2.gz GAUBKSZCFFNZTC-UHFFFAOYSA-N -1 0 186.211 0.219 10 0 ACAERM CN(C)[C@H](C(=O)[O-])c1nccs1 74280450 573300974 /nfs/dbraw/zinc/30/09/74/573300974.db2.gz BVNYMWLXRNLEAR-YFKPBYRVSA-N -1 0 186.236 0.830 10 0 ACAERM CC(C)N1CCN(CC(=O)[O-])C1=O 74280659 573300998 /nfs/dbraw/zinc/30/09/98/573300998.db2.gz BGGZOYUWNOEPIY-UHFFFAOYSA-N -1 0 186.211 0.217 10 0 ACAERM CC[C@@H]1C[C@]1(O)C(=O)[O-] 116822353 573301097 /nfs/dbraw/zinc/30/10/97/573301097.db2.gz DORMLCIWHPVAOR-INEUFUBQSA-N -1 0 130.143 0.232 10 0 ACAERM Cc1scnc1[C@H](O)CC(=O)[O-] 74279274 573302133 /nfs/dbraw/zinc/30/21/33/573302133.db2.gz KEFCBGHQGREMAG-RXMQYKEDSA-N -1 0 187.220 0.960 10 0 ACAERM Cc1ncsc1[C@H](O)CC(=O)[O-] 74279269 573301211 /nfs/dbraw/zinc/30/12/11/573301211.db2.gz WPHDYGKLQKMDBJ-RXMQYKEDSA-N -1 0 187.220 0.960 10 0 ACAERM C[C@](O)(CC(=O)[O-])c1cncs1 74279241 573301217 /nfs/dbraw/zinc/30/12/17/573301217.db2.gz UITPDCCDPOXXCO-ZETCQYMHSA-N -1 0 187.220 0.825 10 0 ACAERM CC(C)n1ccn(CC(=O)[O-])c1=O 74284094 573301271 /nfs/dbraw/zinc/30/12/71/573301271.db2.gz SIMJKINNRUVVAO-UHFFFAOYSA-N -1 0 184.195 0.315 10 0 ACAERM Cc1[nH]c(=O)n([C@@H](C)C(=O)[O-])c1C 74284026 573301342 /nfs/dbraw/zinc/30/13/42/573301342.db2.gz RIXPGCSJAVZSMQ-LURJTMIESA-N -1 0 184.195 0.439 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](c2ccccn2)O1 259410134 573301381 /nfs/dbraw/zinc/30/13/81/573301381.db2.gz XUCDHMUESDFEFX-APPZFPTMSA-N -1 0 195.174 0.580 10 0 ACAERM O=C([O-])CCNC(=O)Nc1ccco1 258623948 573301392 /nfs/dbraw/zinc/30/13/92/573301392.db2.gz RJFFSZGMXKJLEN-UHFFFAOYSA-N -1 0 198.178 0.876 10 0 ACAERM Cc1ncoc1[C@@](C)(O)CC(=O)[O-] 74281965 573301480 /nfs/dbraw/zinc/30/14/80/573301480.db2.gz KPUNYZUAGGNGIN-QMMMGPOBSA-N -1 0 185.179 0.665 10 0 ACAERM Cc1nnnn1[C@@H](CC(=O)[O-])C1CC1 132411809 573301682 /nfs/dbraw/zinc/30/16/82/573301682.db2.gz BFLHLPOXVAEKGI-ZETCQYMHSA-N -1 0 196.210 0.407 10 0 ACAERM Cn1cc([C@@](C)(O)CC(=O)[O-])cn1 74284104 573301733 /nfs/dbraw/zinc/30/17/33/573301733.db2.gz GOGMJSXZAZEDMM-QMMMGPOBSA-N -1 0 184.195 0.102 10 0 ACAERM Cn1cc(C[C@@H]2CC[C@H]2C(=O)[O-])nn1 236118970 573301780 /nfs/dbraw/zinc/30/17/80/573301780.db2.gz QTLHSKQWHPZBAC-POYBYMJQSA-N -1 0 195.222 0.468 10 0 ACAERM Cc1cc([C@H](O)CC(=O)[O-])nn1C 74284143 573301825 /nfs/dbraw/zinc/30/18/25/573301825.db2.gz TYBMVBILKCJWOL-SSDOTTSWSA-N -1 0 184.195 0.237 10 0 ACAERM O=C([O-])Cc1[nH]nc2c1SCC2 74283783 573302017 /nfs/dbraw/zinc/30/20/17/573302017.db2.gz WWSUYUWGEWCOBX-UHFFFAOYSA-N -1 0 184.220 0.685 10 0 ACAERM CCC1=NC(=C(C)[O-])C(=O)O1 106622621 573307810 /nfs/dbraw/zinc/30/78/10/573307810.db2.gz AKTAACAYWBCMMM-ZCFIWIBFSA-N -1 0 155.153 0.309 10 0 ACAERM Cc1nnc([C@H](C)[C@@H](C)C(=O)[O-])[nH]1 74299662 573303598 /nfs/dbraw/zinc/30/35/98/573303598.db2.gz NUWKALLJMUHLIF-RFZPGFLSSA-N -1 0 183.211 0.937 10 0 ACAERM O=C([O-])CCn1cnc2c1OCC2 74301188 573303654 /nfs/dbraw/zinc/30/36/54/573303654.db2.gz MWYFEBHAMQLZNY-UHFFFAOYSA-N -1 0 182.179 0.293 10 0 ACAERM O=C([O-])C[C@H]1Cc2[nH][nH]c(=O)c2C1 74301172 573303837 /nfs/dbraw/zinc/30/38/37/573303837.db2.gz KKHAETUYHNVZRK-SCSAIBSYSA-N -1 0 182.179 0.305 10 0 ACAERM Cc1c(CCC(=O)[O-])nc[nH]c1=O 74301153 573304182 /nfs/dbraw/zinc/30/41/82/573304182.db2.gz APXOLGFQPGBBML-UHFFFAOYSA-N -1 0 182.179 0.096 10 0 ACAERM Cc1nnc([C@H](C)[C@H](C)C(=O)[O-])[nH]1 74299666 573307004 /nfs/dbraw/zinc/30/70/04/573307004.db2.gz NUWKALLJMUHLIF-UHNVWZDZSA-N -1 0 183.211 0.937 10 0 ACAERM CN(C)c1ncc(CC(=O)[O-])n1C 74299686 573304261 /nfs/dbraw/zinc/30/42/61/573304261.db2.gz LFNZQGPYTMFJDZ-UHFFFAOYSA-N -1 0 183.211 0.113 10 0 ACAERM O=C([O-])C[C@@H]1CCc2nonc2C1 74301115 573304344 /nfs/dbraw/zinc/30/43/44/573304344.db2.gz ZVPZFTWAENRTJE-RXMQYKEDSA-N -1 0 182.179 0.649 10 0 ACAERM Cc1nnc(C2(CC(=O)[O-])CC2)[nH]1 74302590 573305702 /nfs/dbraw/zinc/30/57/02/573305702.db2.gz DABSNOSOJSHYKD-UHFFFAOYSA-N -1 0 181.195 0.619 10 0 ACAERM Nc1cccn2c(CC(=O)[O-])ncc12 258625496 573304561 /nfs/dbraw/zinc/30/45/61/573304561.db2.gz VBMVFILMEJYXOH-UHFFFAOYSA-N -1 0 191.190 0.544 10 0 ACAERM O=C1NCC[C@]2(CC[C@@H](C(=O)[O-])C2)O1 116808108 573304632 /nfs/dbraw/zinc/30/46/32/573304632.db2.gz LTOWNJLCEHZMQV-MUWHJKNJSA-N -1 0 199.206 0.740 10 0 ACAERM CCC1=NC(=C(C)[O-])C(=O)O1 106622624 573304875 /nfs/dbraw/zinc/30/48/75/573304875.db2.gz AKTAACAYWBCMMM-LURJTMIESA-N -1 0 155.153 0.309 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)c1cccnc1 259075699 573304894 /nfs/dbraw/zinc/30/48/94/573304894.db2.gz DYWFNLNJIQOQAJ-SFYZADRCSA-N -1 0 191.186 0.985 10 0 ACAERM C/C=C/C(=O)N[C@@H](C)[C@@H](C)C(=O)[O-] 132484110 573304992 /nfs/dbraw/zinc/30/49/92/573304992.db2.gz PUUYYPJWRUVKPE-ZVCMNORXSA-N -1 0 185.223 0.788 10 0 ACAERM O=C([O-])C[C@H]1CCc2nonc2C1 74301113 573305059 /nfs/dbraw/zinc/30/50/59/573305059.db2.gz ZVPZFTWAENRTJE-YFKPBYRVSA-N -1 0 182.179 0.649 10 0 ACAERM CC1=N[C@H](C(=O)[O-])[C@@H](C(C)C)O1 258002123 573305062 /nfs/dbraw/zinc/30/50/62/573305062.db2.gz DZAWQVZPWYPDLR-NKWVEPMBSA-N -1 0 171.196 0.913 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2OC=N[C@H]2C1 258001999 573305117 /nfs/dbraw/zinc/30/51/17/573305117.db2.gz OUQWWOLLRYDDQJ-DSYKOEDSSA-N -1 0 169.180 0.667 10 0 ACAERM O=C([O-])Cc1cc2c(o1)CCOC2 74301229 573305125 /nfs/dbraw/zinc/30/51/25/573305125.db2.gz WDQHNKCAKYMXBX-UHFFFAOYSA-N -1 0 182.175 0.979 10 0 ACAERM O=C([O-])C[C@H]1CCc2[nH][nH]c(=O)c21 74301176 573305315 /nfs/dbraw/zinc/30/53/15/573305315.db2.gz HKVHAALRTAVCCP-SCSAIBSYSA-N -1 0 182.179 0.620 10 0 ACAERM O=C([O-])CCc1[nH]nc2c1NCC2 74302570 573305407 /nfs/dbraw/zinc/30/54/07/573305407.db2.gz ZFCDZEXIQKDKJU-UHFFFAOYSA-N -1 0 181.195 0.395 10 0 ACAERM CC(C)c1nnc(CC(=O)[O-])n1C 74299635 573305445 /nfs/dbraw/zinc/30/54/45/573305445.db2.gz IRIADCDGKQEVPY-UHFFFAOYSA-N -1 0 183.211 0.566 10 0 ACAERM CC(C)c1cnc(CC(=O)[O-])nn1 74302694 573305488 /nfs/dbraw/zinc/30/54/88/573305488.db2.gz ALIFYLBHQMHSIZ-UHFFFAOYSA-N -1 0 181.195 0.622 10 0 ACAERM O=C(c1cccnc1)[C@H]1C[C@H]1C(=O)[O-] 259075696 573305497 /nfs/dbraw/zinc/30/54/97/573305497.db2.gz DYWFNLNJIQOQAJ-JGVFFNPUSA-N -1 0 191.186 0.985 10 0 ACAERM CN1C(=O)C[C@H](C(=O)[O-])[C@H]1C1CC1 74299733 573305634 /nfs/dbraw/zinc/30/56/34/573305634.db2.gz XJOBTNYYAQJMGE-POYBYMJQSA-N -1 0 183.207 0.328 10 0 ACAERM Cn1c(CC(=O)[O-])nnc1C1CC1 74302618 573305636 /nfs/dbraw/zinc/30/56/36/573305636.db2.gz PZYPUOVAGJGAND-UHFFFAOYSA-N -1 0 181.195 0.320 10 0 ACAERM C[N@H+]1Cc2c[nH]nc2[C@H](C(=O)[O-])C1 74302675 573305645 /nfs/dbraw/zinc/30/56/45/573305645.db2.gz AVXBUPZBUNMUTO-ZCFIWIBFSA-N -1 0 181.195 0.023 10 0 ACAERM Cc1nc(CC(=O)[O-])[nH]c(=O)c1C 74301106 573305657 /nfs/dbraw/zinc/30/56/57/573305657.db2.gz HZVHNRKGNYQSIG-UHFFFAOYSA-N -1 0 182.179 0.014 10 0 ACAERM CCc1nc([C@@H](C)[NH3+])[nH]c(=O)c1C 74302054 573306805 /nfs/dbraw/zinc/30/68/05/573306805.db2.gz WNGCWPSIXIMCNY-ZCFIWIBFSA-N -1 0 181.239 0.660 10 0 ACAERM CC[C@@H]1COC[C@@]1(O)[C@H](F)C(=O)[O-] 687969530 573306451 /nfs/dbraw/zinc/30/64/51/573306451.db2.gz JOJNBECOASDIOP-JKMUOGBPSA-N -1 0 192.186 0.197 10 0 ACAERM O=C([O-])C[C@H]1Cc2occc2[C@H]1O 74301242 573306464 /nfs/dbraw/zinc/30/64/64/573306464.db2.gz PRZPYQQNHBWSNT-ANLVUFKYSA-N -1 0 182.175 0.960 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1n1cnnc1 74302709 573306509 /nfs/dbraw/zinc/30/65/09/573306509.db2.gz SHQCLFCEZXGOSB-RQJHMYQMSA-N -1 0 181.195 0.704 10 0 ACAERM C[C@H]1OC2=C(C(=O)CO2)C(=O)[C@H]1N 74299912 573306532 /nfs/dbraw/zinc/30/65/32/573306532.db2.gz LSWKMIVLTXERKG-CVYQJGLWSA-N -1 0 183.163 0.276 10 0 ACAERM CCC[C@H]1CN(CC(=O)[O-])C(=O)N1 258624649 573306535 /nfs/dbraw/zinc/30/65/35/573306535.db2.gz BTBBCZIJABZHBW-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)c1cccnc1 259075701 573306544 /nfs/dbraw/zinc/30/65/44/573306544.db2.gz DYWFNLNJIQOQAJ-YUMQZZPRSA-N -1 0 191.186 0.985 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]1n1cnnc1 74302706 573306559 /nfs/dbraw/zinc/30/65/59/573306559.db2.gz SHQCLFCEZXGOSB-BQBZGAKWSA-N -1 0 181.195 0.704 10 0 ACAERM O=C([O-])C[C@@H]1Cc2[nH][nH]c(=O)c2C1 74301174 573306564 /nfs/dbraw/zinc/30/65/64/573306564.db2.gz KKHAETUYHNVZRK-BYPYZUCNSA-N -1 0 182.179 0.305 10 0 ACAERM CC[C@@H]1COC[C@]1(O)[C@H](F)C(=O)[O-] 687969527 573306615 /nfs/dbraw/zinc/30/66/15/573306615.db2.gz JOJNBECOASDIOP-ATRFCDNQSA-N -1 0 192.186 0.197 10 0 ACAERM O=C([O-])C[C@@H]1CCc2[nH][nH]c(=O)c21 74301177 573306656 /nfs/dbraw/zinc/30/66/56/573306656.db2.gz HKVHAALRTAVCCP-BYPYZUCNSA-N -1 0 182.179 0.620 10 0 ACAERM O=C([O-])C[C@@H]1Cc2occc2[C@H]1O 74301238 573306691 /nfs/dbraw/zinc/30/66/91/573306691.db2.gz PRZPYQQNHBWSNT-CDUCUWFYSA-N -1 0 182.175 0.960 10 0 ACAERM C[C@H](C(=O)[O-])n1c[nH+]c2c1NCCC2 106492750 573306729 /nfs/dbraw/zinc/30/67/29/573306729.db2.gz OJOPSTISUNDDTI-ZCFIWIBFSA-N -1 0 195.222 0.887 10 0 ACAERM C[N@H+]1Cc2c[nH]nc2[C@@H](C(=O)[O-])C1 74302677 573306731 /nfs/dbraw/zinc/30/67/31/573306731.db2.gz AVXBUPZBUNMUTO-LURJTMIESA-N -1 0 181.195 0.023 10 0 ACAERM O=C([O-])[C@@H](O)c1cn2ccnc2o1 74301273 573306860 /nfs/dbraw/zinc/30/68/60/573306860.db2.gz BDWCTODBEXYCON-YFKPBYRVSA-N -1 0 182.135 0.045 10 0 ACAERM O=C([O-])c1cc2c(CO)cccn2n1 116807988 573306881 /nfs/dbraw/zinc/30/68/81/573306881.db2.gz CTHARKMCKZAINE-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM O=C([O-])C[C@H]1CCc2c1[nH][nH]c2=O 74301179 573306890 /nfs/dbraw/zinc/30/68/90/573306890.db2.gz FDPIQGSTUUCGNB-SCSAIBSYSA-N -1 0 182.179 0.620 10 0 ACAERM O=C([O-])c1cc2c(s1)CNC2=O 74299841 573306938 /nfs/dbraw/zinc/30/69/38/573306938.db2.gz QKQLFRDRFDBADV-UHFFFAOYSA-N -1 0 183.188 0.690 10 0 ACAERM CC1=N[C@@H](C(=O)[O-])[C@H](C(C)C)O1 258002131 573307056 /nfs/dbraw/zinc/30/70/56/573307056.db2.gz DZAWQVZPWYPDLR-RQJHMYQMSA-N -1 0 171.196 0.913 10 0 ACAERM Cc1nnc([C@@H](C)[C@@H](C)C(=O)[O-])[nH]1 74299660 573307138 /nfs/dbraw/zinc/30/71/38/573307138.db2.gz NUWKALLJMUHLIF-CRCLSJGQSA-N -1 0 183.211 0.937 10 0 ACAERM CC[C@@H]1COC[C@@]1(O)[C@@H](F)C(=O)[O-] 687969528 573307119 /nfs/dbraw/zinc/30/71/19/573307119.db2.gz JOJNBECOASDIOP-CHKWXVPMSA-N -1 0 192.186 0.197 10 0 ACAERM COCCn1nccc1/C=C\C(=O)[O-] 308544399 573307174 /nfs/dbraw/zinc/30/71/74/573307174.db2.gz NOVQJCXEJZCCLF-IHWYPQMZSA-N -1 0 196.206 0.627 10 0 ACAERM C/C=C/C(=O)N[C@@H](C)[C@H](C)C(=O)[O-] 132484512 573307227 /nfs/dbraw/zinc/30/72/27/573307227.db2.gz PUUYYPJWRUVKPE-UGLWGPHMSA-N -1 0 185.223 0.788 10 0 ACAERM NC(=S)CCCCS(=O)(=O)[O-] 77983708 573307293 /nfs/dbraw/zinc/30/72/93/573307293.db2.gz BOXHITIBIQCFNV-UHFFFAOYSA-N -1 0 197.281 0.331 10 0 ACAERM O=C([O-])C[C@@H]1Cc2occc2[C@@H]1O 74301237 573307403 /nfs/dbraw/zinc/30/74/03/573307403.db2.gz PRZPYQQNHBWSNT-SSDLBLMSSA-N -1 0 182.175 0.960 10 0 ACAERM Cc1noc(C2(CC(=O)[O-])CC2)n1 74301122 573307654 /nfs/dbraw/zinc/30/76/54/573307654.db2.gz YQSBQCYBYXBCDW-UHFFFAOYSA-N -1 0 182.179 0.884 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2OC=N[C@H]2C1 258002003 573307669 /nfs/dbraw/zinc/30/76/69/573307669.db2.gz OUQWWOLLRYDDQJ-VQVTYTSYSA-N -1 0 169.180 0.667 10 0 ACAERM Cc1[nH+]c2c(n1CC(=O)[O-])NCCC2 106488925 573307706 /nfs/dbraw/zinc/30/77/06/573307706.db2.gz KMKDQNQWJLURHB-UHFFFAOYSA-N -1 0 195.222 0.634 10 0 ACAERM Cc1ccnc(/C=C/C(=O)[O-])n1 259076693 573307762 /nfs/dbraw/zinc/30/77/62/573307762.db2.gz LONDDWYBCROXBI-NSCUHMNNSA-N -1 0 164.164 0.883 10 0 ACAERM CN(CC(=O)[O-])c1ccc[nH]1 106622527 573307816 /nfs/dbraw/zinc/30/78/16/573307816.db2.gz YDLQTIZBLMHONT-UHFFFAOYSA-N -1 0 154.169 0.536 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2OC=N[C@@H]2C1 258002002 573307895 /nfs/dbraw/zinc/30/78/95/573307895.db2.gz OUQWWOLLRYDDQJ-QYNIQEEDSA-N -1 0 169.180 0.667 10 0 ACAERM CCC[C@@H]1CN(CC(=O)[O-])C(=O)N1 258624652 573307952 /nfs/dbraw/zinc/30/79/52/573307952.db2.gz BTBBCZIJABZHBW-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM O=C([O-])Cc1nccc(C2CC2)n1 74306489 573309620 /nfs/dbraw/zinc/30/96/20/573309620.db2.gz MPHSJHPQSOTWKP-UHFFFAOYSA-N -1 0 178.191 0.981 10 0 ACAERM Cc1[nH]n(C)c2nc(C(=O)[O-])cc1-2 74305582 573308701 /nfs/dbraw/zinc/30/87/01/573308701.db2.gz MZNOPYXTMPXMPY-UHFFFAOYSA-N -1 0 179.179 0.908 10 0 ACAERM Cc1n[nH]c2c1C[C@@H](CC(=O)[O-])C2 74303988 573308772 /nfs/dbraw/zinc/30/87/72/573308772.db2.gz WBTBCQSFWIDFEG-ZCFIWIBFSA-N -1 0 180.207 0.908 10 0 ACAERM O=C([O-])Cc1cc(C2CC2)ncn1 74306490 573309751 /nfs/dbraw/zinc/30/97/51/573309751.db2.gz JOCVSNUYEFCYMW-UHFFFAOYSA-N -1 0 178.191 0.981 10 0 ACAERM Cc1ncn2c1C[C@@H](CC(=O)[O-])C2 74303874 573308853 /nfs/dbraw/zinc/30/88/53/573308853.db2.gz KXRJTULNZSJTOF-ZETCQYMHSA-N -1 0 180.207 0.839 10 0 ACAERM COc1cncc(C(=O)[O-])c1F 238345215 573308953 /nfs/dbraw/zinc/30/89/53/573308953.db2.gz CELINNLENRKUAP-UHFFFAOYSA-N -1 0 171.127 0.928 10 0 ACAERM CC1=N[C@@H](C(=O)[O-])[C@@H](C(C)C)O1 258002127 573308956 /nfs/dbraw/zinc/30/89/56/573308956.db2.gz DZAWQVZPWYPDLR-RNFRBKRXSA-N -1 0 171.196 0.913 10 0 ACAERM COCCn1nccc1/C=C/C(=O)[O-] 308544401 573309005 /nfs/dbraw/zinc/30/90/05/573309005.db2.gz NOVQJCXEJZCCLF-NSCUHMNNSA-N -1 0 196.206 0.627 10 0 ACAERM Cn1cnc(C2CC2)c1CC(=O)[O-] 74303805 573309766 /nfs/dbraw/zinc/30/97/66/573309766.db2.gz SRSWICGVRQGQSO-UHFFFAOYSA-N -1 0 180.207 0.925 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2OC=N[C@@H]2C1 258002000 573309265 /nfs/dbraw/zinc/30/92/65/573309265.db2.gz OUQWWOLLRYDDQJ-FSDSQADBSA-N -1 0 169.180 0.667 10 0 ACAERM O=C([O-])c1nonc1-c1cocn1 74302880 573309277 /nfs/dbraw/zinc/30/92/77/573309277.db2.gz BRYBZRLICWFRDL-UHFFFAOYSA-N -1 0 181.107 0.423 10 0 ACAERM Cn1nc(CC(=O)[O-])c2cc[nH]c21 74305518 573309779 /nfs/dbraw/zinc/30/97/79/573309779.db2.gz PETJJHULIGXZNT-UHFFFAOYSA-N -1 0 179.179 0.529 10 0 ACAERM Cc1cn2oc(CC(=O)[O-])cc2n1 74304263 573309419 /nfs/dbraw/zinc/30/94/19/573309419.db2.gz LXYOWPNCXJKYSH-UHFFFAOYSA-N -1 0 180.163 0.863 10 0 ACAERM O=C([O-])Cc1ncc(C2CC2)nn1 74305593 573309438 /nfs/dbraw/zinc/30/94/38/573309438.db2.gz YCWATBOQTRRREM-UHFFFAOYSA-N -1 0 179.179 0.376 10 0 ACAERM CCc1cc(CC(=O)[O-])nc(C)n1 74303851 573309489 /nfs/dbraw/zinc/30/94/89/573309489.db2.gz GKDVNSOLNAKKSB-UHFFFAOYSA-N -1 0 180.207 0.975 10 0 ACAERM C[C@H](CNCC(F)F)C(=O)[O-] 147587938 573309512 /nfs/dbraw/zinc/30/95/12/573309512.db2.gz YZIMNXZCEZTHLH-SCSAIBSYSA-N -1 0 167.155 0.562 10 0 ACAERM O=C([O-])c1c[nH]c([N+](=O)[O-])c1 116843741 573309615 /nfs/dbraw/zinc/30/96/15/573309615.db2.gz LJXAHVMHFGXVJT-UHFFFAOYSA-N -1 0 156.097 0.621 10 0 ACAERM Cn1nnc2oc(CC(=O)[O-])cc21 74302841 573309706 /nfs/dbraw/zinc/30/97/06/573309706.db2.gz TURFCTGILJXKQJ-UHFFFAOYSA-N -1 0 181.151 0.188 10 0 ACAERM Cn1cc2c(n1)C[C@@H](CC(=O)[O-])C2 74304008 573311007 /nfs/dbraw/zinc/31/10/07/573311007.db2.gz HLKQGTZHKWTLJG-LURJTMIESA-N -1 0 180.207 0.610 10 0 ACAERM Cc1nc2[nH]c(C(=O)[O-])cc2n1C 74305584 573310423 /nfs/dbraw/zinc/31/04/23/573310423.db2.gz PJBTXZSAVMURJE-UHFFFAOYSA-N -1 0 179.179 0.908 10 0 ACAERM CCc1ncnc(C)c1CC(=O)[O-] 74303803 573310525 /nfs/dbraw/zinc/31/05/25/573310525.db2.gz UGCBFCPXCDRFSI-UHFFFAOYSA-N -1 0 180.207 0.975 10 0 ACAERM Cn1cc2c(n1)[C@@H](CC(=O)[O-])CC2 74304005 573310537 /nfs/dbraw/zinc/31/05/37/573310537.db2.gz DDNBZZGCJUNHBV-ZCFIWIBFSA-N -1 0 180.207 0.925 10 0 ACAERM O=C([O-])C[C@H]1CCc2cncnc21 74306582 573310550 /nfs/dbraw/zinc/31/05/50/573310550.db2.gz ITTANQHKXUYKMK-ZCFIWIBFSA-N -1 0 178.191 0.981 10 0 ACAERM O=C([O-])CCc1nc2c[nH]oc-2n1 74302845 573310572 /nfs/dbraw/zinc/31/05/72/573310572.db2.gz YBHNXHGEKCFPRS-UHFFFAOYSA-N -1 0 181.151 0.568 10 0 ACAERM O=C([O-])CCn1ncc2cc[nH]c21 74305495 573310642 /nfs/dbraw/zinc/31/06/42/573310642.db2.gz MOKKYYPQRGWEOR-UHFFFAOYSA-N -1 0 179.179 0.839 10 0 ACAERM CN1CCc2ncc(C(=O)[O-])cc21 74306603 573311574 /nfs/dbraw/zinc/31/15/74/573311574.db2.gz DMQVCCOSXHQVKY-UHFFFAOYSA-N -1 0 178.191 0.772 10 0 ACAERM C[C@H](C(=O)NCC(=O)[O-])C1=CCCC1 308546425 573310801 /nfs/dbraw/zinc/31/08/01/573310801.db2.gz VWVXEKLUABGPNQ-ZETCQYMHSA-N -1 0 197.234 0.934 10 0 ACAERM Cn1cc2c(n1)CC[C@@H]2CC(=O)[O-] 74304011 573310965 /nfs/dbraw/zinc/31/09/65/573310965.db2.gz AJAOWZGERJORAX-ZCFIWIBFSA-N -1 0 180.207 0.925 10 0 ACAERM COC(=O)[C@@H]1[N-]C(=S)S[C@@H]1C 238353131 573310988 /nfs/dbraw/zinc/31/09/88/573310988.db2.gz GVPYSBYAGXVVPQ-QWWZWVQMSA-N -1 0 191.277 0.538 10 0 ACAERM O=C([O-])CCc1[nH]nc2c1CCC2 74303983 573311013 /nfs/dbraw/zinc/31/10/13/573311013.db2.gz IBHYLGIZBRKTLN-UHFFFAOYSA-N -1 0 180.207 0.916 10 0 ACAERM O=C([O-])C[C@@H]1Cc2cncnc2C1 74306578 573311673 /nfs/dbraw/zinc/31/16/73/573311673.db2.gz JSPZOFYHIVJURV-ZCFIWIBFSA-N -1 0 178.191 0.666 10 0 ACAERM COc1c[nH]cc(C(=O)[O-])c1=O 238345233 573311094 /nfs/dbraw/zinc/31/10/94/573311094.db2.gz YXZIBKJZXGZTSS-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM CCc1ncnc(CC(=O)[O-])c1C 74303783 573311191 /nfs/dbraw/zinc/31/11/91/573311191.db2.gz HUNZLDGOVLIAIN-UHFFFAOYSA-N -1 0 180.207 0.975 10 0 ACAERM Cn1cc(C2(CC(=O)[O-])CC2)cn1 74303861 573311211 /nfs/dbraw/zinc/31/12/11/573311211.db2.gz WHZZLJAZBHWVLQ-UHFFFAOYSA-N -1 0 180.207 0.926 10 0 ACAERM O=C([O-])Cc1ncc2occc2n1 74306755 573311235 /nfs/dbraw/zinc/31/12/35/573311235.db2.gz VNLFFMPQCJUOLO-UHFFFAOYSA-N -1 0 178.147 0.850 10 0 ACAERM Nc1cccc(C=O)c1CC(=O)[O-] 74305606 573311319 /nfs/dbraw/zinc/31/13/19/573311319.db2.gz GMZDKPDXVSBNRR-UHFFFAOYSA-N -1 0 179.175 0.708 10 0 ACAERM Nc1ccc(C=O)c(CC(=O)[O-])c1 74305608 573311329 /nfs/dbraw/zinc/31/13/29/573311329.db2.gz RMKXXTCNXXXBOI-UHFFFAOYSA-N -1 0 179.175 0.708 10 0 ACAERM Cn1ccnc1C1(CC(=O)[O-])CC1 74303863 573311436 /nfs/dbraw/zinc/31/14/36/573311436.db2.gz DBOMQSRLOPHOBW-UHFFFAOYSA-N -1 0 180.207 0.926 10 0 ACAERM O=C([O-])C[C@@H]1CCc2n[nH]cc2C1 74304016 573311636 /nfs/dbraw/zinc/31/16/36/573311636.db2.gz YNFCVHBQLLGUER-ZCFIWIBFSA-N -1 0 180.207 0.989 10 0 ACAERM Cn1cc2c(n1)C[C@H](CC(=O)[O-])C2 74304006 573312534 /nfs/dbraw/zinc/31/25/34/573312534.db2.gz HLKQGTZHKWTLJG-ZCFIWIBFSA-N -1 0 180.207 0.610 10 0 ACAERM Cc1n[nH]c2c1C[C@H](CC(=O)[O-])C2 74303990 573312571 /nfs/dbraw/zinc/31/25/71/573312571.db2.gz WBTBCQSFWIDFEG-LURJTMIESA-N -1 0 180.207 0.908 10 0 ACAERM O=Cc1nn(-c2cc[nH]n2)cc1[O-] 74306690 573312667 /nfs/dbraw/zinc/31/26/67/573312667.db2.gz UJXAETXDDDEGGH-UHFFFAOYSA-N -1 0 178.151 0.114 10 0 ACAERM O=C([O-])[C@@H]1COC(=O)N1c1ccco1 258254675 573313983 /nfs/dbraw/zinc/31/39/83/573313983.db2.gz SZTLFZOZBNMBMA-YFKPBYRVSA-N -1 0 197.146 0.689 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])n1cnnc1 129367105 573315500 /nfs/dbraw/zinc/31/55/00/573315500.db2.gz HSDRZYRSBZNNAL-ZETCQYMHSA-N -1 0 183.211 0.950 10 0 ACAERM O=C([O-])C[C@H](O)c1cscn1 74309716 573315147 /nfs/dbraw/zinc/31/51/47/573315147.db2.gz ACUGFOYHLYINQC-YFKPBYRVSA-N -1 0 173.193 0.651 10 0 ACAERM Cc1coc([C@H](O)CC(=O)[O-])n1 74310616 573315154 /nfs/dbraw/zinc/31/51/54/573315154.db2.gz VVIYODZVDVOLOO-RXMQYKEDSA-N -1 0 171.152 0.491 10 0 ACAERM CCc1c(C(=O)[O-])nnn1CCOC 50214274 573315328 /nfs/dbraw/zinc/31/53/28/573315328.db2.gz MAQPVBZUFBVDNF-UHFFFAOYSA-N -1 0 199.210 0.185 10 0 ACAERM CNC(=O)Nc1cocc1C(=O)[O-] 238351829 573315386 /nfs/dbraw/zinc/31/53/86/573315386.db2.gz ZPENOBPEXUTXCD-UHFFFAOYSA-N -1 0 184.151 0.729 10 0 ACAERM O=C([O-])c1cc(F)nnc1F 259413944 573315513 /nfs/dbraw/zinc/31/55/13/573315513.db2.gz JELDWSBJJFQTGI-UHFFFAOYSA-N -1 0 160.079 0.453 10 0 ACAERM CC(C)[C@H](CC(=O)[O-])n1cnnn1 129367553 573315554 /nfs/dbraw/zinc/31/55/54/573315554.db2.gz GDFJQNQDARBKFY-LURJTMIESA-N -1 0 184.199 0.345 10 0 ACAERM O=C([O-])[C@H]1CN(c2ccc[nH]2)C(=O)O1 106872802 573315557 /nfs/dbraw/zinc/31/55/57/573315557.db2.gz OVYIEZORFMIEAU-RXMQYKEDSA-N -1 0 196.162 0.425 10 0 ACAERM CNc1nc(Cl)[n-]c(=NOC)n1 238350527 573315617 /nfs/dbraw/zinc/31/56/17/573315617.db2.gz FOUIYEDWNPVLOW-UHFFFAOYSA-N -1 0 189.606 0.540 10 0 ACAERM O=C([O-])Cc1ncc2cccn2n1 74307660 573315720 /nfs/dbraw/zinc/31/57/20/573315720.db2.gz GGRLITGKTJJYMD-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM CCCc1cc(=O)n(C)nc1C(=O)[O-] 106872887 573315763 /nfs/dbraw/zinc/31/57/63/573315763.db2.gz DSRNAVOIUWXBBE-UHFFFAOYSA-N -1 0 196.206 0.431 10 0 ACAERM C[C@H]1CC[C@]1(C(=O)[O-])N(C=O)C1CC1 308550981 573315773 /nfs/dbraw/zinc/31/57/73/573315773.db2.gz RWGZUDCJRDETKN-XVKPBYJWSA-N -1 0 197.234 0.861 10 0 ACAERM Cc1ncc([C@H](O)CC(=O)[O-])o1 74310606 573315875 /nfs/dbraw/zinc/31/58/75/573315875.db2.gz FBXSDSUEMPXZGA-RXMQYKEDSA-N -1 0 171.152 0.491 10 0 ACAERM CCc1nc(CC(=O)[O-])ns1 74310150 573315936 /nfs/dbraw/zinc/31/59/36/573315936.db2.gz MZJDQKKQRVZBKC-UHFFFAOYSA-N -1 0 172.209 0.728 10 0 ACAERM Cc1nc(C(=O)[O-])c(C(C)C)c(=O)[nH]1 106872894 573315953 /nfs/dbraw/zinc/31/59/53/573315953.db2.gz JVYPMNPWVLARIC-UHFFFAOYSA-N -1 0 196.206 0.900 10 0 ACAERM COc1ccc([C@H](O)C(=O)[O-])cc1N 238351652 573316056 /nfs/dbraw/zinc/31/60/56/573316056.db2.gz AMTXMCSSNVKHRK-QMMMGPOBSA-N -1 0 197.190 0.395 10 0 ACAERM O=C([O-])c1ccncc1OCCO 132513638 573316072 /nfs/dbraw/zinc/31/60/72/573316072.db2.gz SKKVXJDFTAZQHE-UHFFFAOYSA-N -1 0 183.163 0.151 10 0 ACAERM O=C([O-])C[C@@H](O)c1cscn1 74309715 573316179 /nfs/dbraw/zinc/31/61/79/573316179.db2.gz ACUGFOYHLYINQC-RXMQYKEDSA-N -1 0 173.193 0.651 10 0 ACAERM COc1nc(=O)[nH]c(C)c1C 238351826 573316256 /nfs/dbraw/zinc/31/62/56/573316256.db2.gz CZOREWLSNVXOOB-UHFFFAOYSA-N -1 0 154.169 0.395 10 0 ACAERM O=C([O-])Cc1ccn2ccnc2n1 74307633 573316266 /nfs/dbraw/zinc/31/62/66/573316266.db2.gz BHTFSBUYBJQNIQ-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])C(=O)c1c[nH]c2cnccc12 117031192 573316293 /nfs/dbraw/zinc/31/62/93/573316293.db2.gz JMENMJJKLDJWNR-UHFFFAOYSA-N -1 0 190.158 0.830 10 0 ACAERM Cc1cc([C@@H](O)CC(=O)[O-])no1 74310610 573316305 /nfs/dbraw/zinc/31/63/05/573316305.db2.gz ZQTXOLVUIKOBEM-LURJTMIESA-N -1 0 171.152 0.491 10 0 ACAERM O=C([O-])c1cc(=O)n2nccc2[nH]1 106853824 573316306 /nfs/dbraw/zinc/31/63/06/573316306.db2.gz NBTJJMRPSYPFLH-UHFFFAOYSA-N -1 0 179.135 0.133 10 0 ACAERM C[C@@H]1CC[C@@]1(C(=O)[O-])N(C=O)C1CC1 308550975 573316314 /nfs/dbraw/zinc/31/63/14/573316314.db2.gz RWGZUDCJRDETKN-GMSGAONNSA-N -1 0 197.234 0.861 10 0 ACAERM CCCc1nn(C)c(=O)cc1C(=O)[O-] 106872994 573316971 /nfs/dbraw/zinc/31/69/71/573316971.db2.gz ITPMXPJDFKIQRL-UHFFFAOYSA-N -1 0 196.206 0.431 10 0 ACAERM CCCc1c(C(=O)[O-])nc(C)[nH]c1=O 106872896 573316383 /nfs/dbraw/zinc/31/63/83/573316383.db2.gz YLXZVNSNRRUURN-UHFFFAOYSA-N -1 0 196.206 0.729 10 0 ACAERM Cc1ncc([C@@H](O)CC(=O)[O-])o1 74310608 573316425 /nfs/dbraw/zinc/31/64/25/573316425.db2.gz FBXSDSUEMPXZGA-YFKPBYRVSA-N -1 0 171.152 0.491 10 0 ACAERM CCCc1ncc(C(=O)[O-])c(=O)n1C 106872912 573316520 /nfs/dbraw/zinc/31/65/20/573316520.db2.gz YTEIXCBEXIFMAW-UHFFFAOYSA-N -1 0 196.206 0.431 10 0 ACAERM O=C([O-])Cc1ncc2cc[nH]c2n1 74307742 573316568 /nfs/dbraw/zinc/31/65/68/573316568.db2.gz SHVKXMUNFHVSIL-UHFFFAOYSA-N -1 0 177.163 0.585 10 0 ACAERM CC[C@@H]1OC(C)=N[C@@H]1C(=O)[O-] 258258289 573316595 /nfs/dbraw/zinc/31/65/95/573316595.db2.gz QMAJRJAKDPBLDU-WDSKDSINSA-N -1 0 157.169 0.667 10 0 ACAERM O=C([O-])CCCc1ncsn1 74310158 573316617 /nfs/dbraw/zinc/31/66/17/573316617.db2.gz IHLCSTHLCBHJJO-UHFFFAOYSA-N -1 0 172.209 0.945 10 0 ACAERM CC(C)C1C(=O)N(C)N=C1[O-] 258627736 573316641 /nfs/dbraw/zinc/31/66/41/573316641.db2.gz BYEXKGRZFXRZRM-UHFFFAOYSA-N -1 0 156.185 0.955 10 0 ACAERM COc1nc(CC(=O)[O-])oc1C 74310605 573316717 /nfs/dbraw/zinc/31/67/17/573316717.db2.gz DNVRZRVBCFJJSG-UHFFFAOYSA-N -1 0 171.152 0.619 10 0 ACAERM O=C([O-])CCCc1ncns1 74310156 573316854 /nfs/dbraw/zinc/31/68/54/573316854.db2.gz JFWGKEGBQWQTGK-UHFFFAOYSA-N -1 0 172.209 0.945 10 0 ACAERM Cc1ncoc1[C@H](O)CC(=O)[O-] 74310611 573316876 /nfs/dbraw/zinc/31/68/76/573316876.db2.gz ACITWVWOARLVNY-RXMQYKEDSA-N -1 0 171.152 0.491 10 0 ACAERM CONCc1c(C)[n-]n(C)c1=O 106854958 573317014 /nfs/dbraw/zinc/31/70/14/573317014.db2.gz KYVNXLSCJFYISS-UHFFFAOYSA-N -1 0 171.200 0.085 10 0 ACAERM CCC[C@@H]1OC(=O)N(C)[C@@H]1C(=O)[O-] 258258150 573317134 /nfs/dbraw/zinc/31/71/34/573317134.db2.gz QLDFMZFHWADEBA-WDSKDSINSA-N -1 0 187.195 0.690 10 0 ACAERM CON(C)[C@H]1CC[C@@H](C(=O)[O-])C1 238350656 573317173 /nfs/dbraw/zinc/31/71/73/573317173.db2.gz JJUUZZYPNKOJSX-RQJHMYQMSA-N -1 0 173.212 0.733 10 0 ACAERM CC(C)Cc1c(C(=O)[O-])nc[nH]c1=O 106872899 573317201 /nfs/dbraw/zinc/31/72/01/573317201.db2.gz XKBCMLTZZMEDHK-UHFFFAOYSA-N -1 0 196.206 0.667 10 0 ACAERM Cc1nnnn1[C@H](CC(=O)[O-])C(C)C 129369865 573317361 /nfs/dbraw/zinc/31/73/61/573317361.db2.gz MFPXEUVUXIOYCE-SSDOTTSWSA-N -1 0 198.226 0.653 10 0 ACAERM O=C([O-])[C@@H]1CN(c2cc[nH]c2)C(=O)O1 106872812 573317389 /nfs/dbraw/zinc/31/73/89/573317389.db2.gz YJEWBYPYNSRAOL-LURJTMIESA-N -1 0 196.162 0.425 10 0 ACAERM CCc1nsc(CC(=O)[O-])n1 74310154 573317574 /nfs/dbraw/zinc/31/75/74/573317574.db2.gz XXSNMGZGRFRAPV-UHFFFAOYSA-N -1 0 172.209 0.728 10 0 ACAERM CCc1nc(C)c(C(=O)[O-])c(=O)n1C 106872917 573317589 /nfs/dbraw/zinc/31/75/89/573317589.db2.gz CMDLOULNJVFIPN-UHFFFAOYSA-N -1 0 196.206 0.349 10 0 ACAERM COCCNc1cnccc1C(=O)[O-] 106872953 573317651 /nfs/dbraw/zinc/31/76/51/573317651.db2.gz SCKCMMKIAWCHDJ-UHFFFAOYSA-N -1 0 196.206 0.838 10 0 ACAERM CC(C)c1ncc(C(=O)[O-])c(=O)n1C 106872910 573317687 /nfs/dbraw/zinc/31/76/87/573317687.db2.gz KMMWNISBLXKREF-UHFFFAOYSA-N -1 0 196.206 0.602 10 0 ACAERM CCC(=O)[C@H](C)n1[n-]c(=O)ccc1=O 82947966 573318775 /nfs/dbraw/zinc/31/87/75/573318775.db2.gz FJSPWLZYJZJTTE-LURJTMIESA-N -1 0 196.206 0.489 10 0 ACAERM Cc1nnnn1[C@@H](CC(=O)[O-])C(C)C 129369645 573317709 /nfs/dbraw/zinc/31/77/09/573317709.db2.gz MFPXEUVUXIOYCE-ZETCQYMHSA-N -1 0 198.226 0.653 10 0 ACAERM Cc1sc(=O)[nH]c1CC(=O)[O-] 74309729 573317716 /nfs/dbraw/zinc/31/77/16/573317716.db2.gz GDPZZPXLQIZEIQ-UHFFFAOYSA-N -1 0 173.193 0.372 10 0 ACAERM CNc1cc(N[C@H](C)C(=O)[O-])ncn1 258628191 573317748 /nfs/dbraw/zinc/31/77/48/573317748.db2.gz KGXZSRGAVQSJNN-RXMQYKEDSA-N -1 0 196.210 0.403 10 0 ACAERM C[C@H]1CC[C@@]1(C(=O)[O-])N(C=O)C1CC1 308550977 573317760 /nfs/dbraw/zinc/31/77/60/573317760.db2.gz RWGZUDCJRDETKN-OIBJUYFYSA-N -1 0 197.234 0.861 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])n1cnnc1 129366931 573317765 /nfs/dbraw/zinc/31/77/65/573317765.db2.gz HSDRZYRSBZNNAL-SSDOTTSWSA-N -1 0 183.211 0.950 10 0 ACAERM CON(C)[C@@H]1CC[C@@H](C(=O)[O-])C1 238350575 573317853 /nfs/dbraw/zinc/31/78/53/573317853.db2.gz JJUUZZYPNKOJSX-RNFRBKRXSA-N -1 0 173.212 0.733 10 0 ACAERM O=C([O-])[C@@H]1CN(c2ccc[nH]2)C(=O)O1 106872805 573318787 /nfs/dbraw/zinc/31/87/87/573318787.db2.gz OVYIEZORFMIEAU-YFKPBYRVSA-N -1 0 196.162 0.425 10 0 ACAERM CC(C)C(=O)c1cc(C(=O)[O-])n(C)n1 106873021 573317972 /nfs/dbraw/zinc/31/79/72/573317972.db2.gz MNYLNIZJQPZLAL-UHFFFAOYSA-N -1 0 196.206 0.957 10 0 ACAERM O=C([O-])[C@H]1CN(c2cc[nH]c2)C(=O)O1 106872810 573318107 /nfs/dbraw/zinc/31/81/07/573318107.db2.gz YJEWBYPYNSRAOL-ZCFIWIBFSA-N -1 0 196.162 0.425 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])n1cnnn1 129367355 573318128 /nfs/dbraw/zinc/31/81/28/573318128.db2.gz GDFJQNQDARBKFY-ZCFIWIBFSA-N -1 0 184.199 0.345 10 0 ACAERM CC(C)Cc1n[nH]c(=O)cc1C(=O)[O-] 106872989 573318211 /nfs/dbraw/zinc/31/82/11/573318211.db2.gz CMBZBFKUCYWAFO-UHFFFAOYSA-N -1 0 196.206 0.667 10 0 ACAERM CC(C)c1nn(C)c(=O)cc1C(=O)[O-] 106872996 573318366 /nfs/dbraw/zinc/31/83/66/573318366.db2.gz PHNDRCQKKINLSC-UHFFFAOYSA-N -1 0 196.206 0.602 10 0 ACAERM CCC(=O)[C@@H](C)n1[n-]c(=O)ccc1=O 82947964 573318409 /nfs/dbraw/zinc/31/84/09/573318409.db2.gz FJSPWLZYJZJTTE-ZCFIWIBFSA-N -1 0 196.206 0.489 10 0 ACAERM CC(C)(C)c1n[nH]c(=O)cc1C(=O)[O-] 106872992 573318504 /nfs/dbraw/zinc/31/85/04/573318504.db2.gz NSFOSIPILWZAAU-UHFFFAOYSA-N -1 0 196.206 0.766 10 0 ACAERM C[C@@](O)(CN/C=C/C(=O)[O-])C1CC1 308346811 573318517 /nfs/dbraw/zinc/31/85/17/573318517.db2.gz VYUACYWGACCZPS-XNPJLODASA-N -1 0 185.223 0.335 10 0 ACAERM COc1cncc([C@@H](O)C(=O)[O-])c1 124072574 573318666 /nfs/dbraw/zinc/31/86/66/573318666.db2.gz OZQRTUOYRIWAHW-SSDOTTSWSA-N -1 0 183.163 0.208 10 0 ACAERM CCOCCn1nnc(C(=O)[O-])c1C 50214997 573318885 /nfs/dbraw/zinc/31/88/85/573318885.db2.gz LWSYEMNJGSSPPM-UHFFFAOYSA-N -1 0 199.210 0.321 10 0 ACAERM CC(C)Cc1cc(=O)[nH]nc1C(=O)[O-] 106872890 573318909 /nfs/dbraw/zinc/31/89/09/573318909.db2.gz MHAXXSPRFJQKPP-UHFFFAOYSA-N -1 0 196.206 0.667 10 0 ACAERM C[C@@](O)(CN/C=C\C(=O)[O-])C1CC1 308346812 573318921 /nfs/dbraw/zinc/31/89/21/573318921.db2.gz VYUACYWGACCZPS-XRVBUDJMSA-N -1 0 185.223 0.335 10 0 ACAERM CC(C)c1cc(=O)n(C)nc1C(=O)[O-] 106872885 573319038 /nfs/dbraw/zinc/31/90/38/573319038.db2.gz PYILCDKEJRXMHK-UHFFFAOYSA-N -1 0 196.206 0.602 10 0 ACAERM CCc1nc(=O)n(C)c(C)c1C(=O)[O-] 106872903 573319043 /nfs/dbraw/zinc/31/90/43/573319043.db2.gz KUGCDRVAVUGCAB-UHFFFAOYSA-N -1 0 196.206 0.349 10 0 ACAERM CC[C@H]1OC(C)=N[C@@H]1C(=O)[O-] 258258284 573319049 /nfs/dbraw/zinc/31/90/49/573319049.db2.gz QMAJRJAKDPBLDU-RITPCOANSA-N -1 0 157.169 0.667 10 0 ACAERM C[C@](O)(CN/C=C/C(=O)[O-])C1CC1 308346809 573319403 /nfs/dbraw/zinc/31/94/03/573319403.db2.gz VYUACYWGACCZPS-MOVJSRMASA-N -1 0 185.223 0.335 10 0 ACAERM CCCc1[nH]c(=O)nc(C)c1C(=O)[O-] 106872906 573319467 /nfs/dbraw/zinc/31/94/67/573319467.db2.gz LNOZQXAAQCRANR-UHFFFAOYSA-N -1 0 196.206 0.729 10 0 ACAERM CC[C@@H]1OC(C)=N[C@H]1C(=O)[O-] 258258278 573319515 /nfs/dbraw/zinc/31/95/15/573319515.db2.gz QMAJRJAKDPBLDU-NTSWFWBYSA-N -1 0 157.169 0.667 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(F)CCOC1 258627742 573320684 /nfs/dbraw/zinc/32/06/84/573320684.db2.gz XLPFGXHIASAYLN-IYSWYEEDSA-N -1 0 162.160 0.836 10 0 ACAERM CC(C)C(=O)c1cc(C(=O)[O-])nn1C 106873018 573319548 /nfs/dbraw/zinc/31/95/48/573319548.db2.gz FXQBYJPDIUJHKT-UHFFFAOYSA-N -1 0 196.206 0.957 10 0 ACAERM COCCc1cc(C(=O)[O-])no1 259416174 573319583 /nfs/dbraw/zinc/31/95/83/573319583.db2.gz YCTTXWYXPCSORU-UHFFFAOYSA-N -1 0 171.152 0.562 10 0 ACAERM CC[C@H]1OC(C)=N[C@H]1C(=O)[O-] 258258281 573319707 /nfs/dbraw/zinc/31/97/07/573319707.db2.gz QMAJRJAKDPBLDU-PHDIDXHHSA-N -1 0 157.169 0.667 10 0 ACAERM COc1cncc([C@H](O)C(=O)[O-])c1 124072370 573319740 /nfs/dbraw/zinc/31/97/40/573319740.db2.gz OZQRTUOYRIWAHW-ZETCQYMHSA-N -1 0 183.163 0.208 10 0 ACAERM O=C([O-])c1cnc(CCCO)s1 258258635 573319849 /nfs/dbraw/zinc/31/98/49/573319849.db2.gz XDYHPQVNRGEMKL-UHFFFAOYSA-N -1 0 187.220 0.766 10 0 ACAERM CCCn1nc(C)c(C(=O)[O-])cc1=O 106872881 573319878 /nfs/dbraw/zinc/31/98/78/573319878.db2.gz QKEJFIBVUYSNIS-UHFFFAOYSA-N -1 0 196.206 0.660 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(F)CCOC1 258627747 573319950 /nfs/dbraw/zinc/31/99/50/573319950.db2.gz XLPFGXHIASAYLN-VDTYLAMSSA-N -1 0 162.160 0.836 10 0 ACAERM C[C@](O)(CN/C=C\C(=O)[O-])C1CC1 308346810 573320117 /nfs/dbraw/zinc/32/01/17/573320117.db2.gz VYUACYWGACCZPS-WBSSQXGSSA-N -1 0 185.223 0.335 10 0 ACAERM CCC[C@@H]1OC(=O)N(C)[C@H]1C(=O)[O-] 258258140 573320161 /nfs/dbraw/zinc/32/01/61/573320161.db2.gz QLDFMZFHWADEBA-NTSWFWBYSA-N -1 0 187.195 0.690 10 0 ACAERM CC(C)C(=O)N[C@@H](C)[C@@H](C)C(=O)[O-] 132533095 573320181 /nfs/dbraw/zinc/32/01/81/573320181.db2.gz VWYNTUYMRNGPGC-RQJHMYQMSA-N -1 0 187.239 0.868 10 0 ACAERM CCC[C@H]1OC(=O)N(C)[C@H]1C(=O)[O-] 258258144 573320193 /nfs/dbraw/zinc/32/01/93/573320193.db2.gz QLDFMZFHWADEBA-PHDIDXHHSA-N -1 0 187.195 0.690 10 0 ACAERM CCN(C(=O)C(=O)C(=O)[O-])C1CCC1 308552365 573320206 /nfs/dbraw/zinc/32/02/06/573320206.db2.gz YAKKYFIXSLFSAL-UHFFFAOYSA-N -1 0 199.206 0.041 10 0 ACAERM CCC[C@H]1OC(=O)N(C)[C@@H]1C(=O)[O-] 258258147 573320525 /nfs/dbraw/zinc/32/05/25/573320525.db2.gz QLDFMZFHWADEBA-RITPCOANSA-N -1 0 187.195 0.690 10 0 ACAERM O=C([O-])COc1cnc(=S)[nH]c1 258627386 573320585 /nfs/dbraw/zinc/32/05/85/573320585.db2.gz RKZYXGZGTUKOBP-UHFFFAOYSA-N -1 0 186.192 0.229 10 0 ACAERM CC[C@@H]1NC(=O)N(C)C(C)=C1C(=O)[O-] 106875234 573320661 /nfs/dbraw/zinc/32/06/61/573320661.db2.gz BIIGEGRVJGJMID-LURJTMIESA-N -1 0 198.222 0.779 10 0 ACAERM Cc1c(C(=O)[O-])ccn2ncnc12 224033971 573320859 /nfs/dbraw/zinc/32/08/59/573320859.db2.gz QRWDPCZZFQFUMH-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CC(C)C(=O)N[C@H](C)[C@H](C)C(=O)[O-] 132533739 573320869 /nfs/dbraw/zinc/32/08/69/573320869.db2.gz VWYNTUYMRNGPGC-NKWVEPMBSA-N -1 0 187.239 0.868 10 0 ACAERM CO[C@H]1CC(=O)C(C)=C1[O-] 238341307 573321024 /nfs/dbraw/zinc/32/10/24/573321024.db2.gz UCJCRPCZVMGECM-NJGYIYPDSA-N -1 0 142.154 0.179 10 0 ACAERM O=c1cn[n-]c2c1CCN2 258627472 573321133 /nfs/dbraw/zinc/32/11/33/573321133.db2.gz XFQCOKVBNAQDPU-UHFFFAOYSA-N -1 0 137.142 0.150 10 0 ACAERM CCC1(N2C[C@H](C(=O)[O-])CC2=O)CC1 106874241 573321150 /nfs/dbraw/zinc/32/11/50/573321150.db2.gz UWBRHHLDIIUXAT-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@]1(F)CCOC1 258627735 573321332 /nfs/dbraw/zinc/32/13/32/573321332.db2.gz XLPFGXHIASAYLN-CAHLUQPWSA-N -1 0 162.160 0.836 10 0 ACAERM O=C([O-])Cc1n[nH]c2[nH]ccc12 74339801 573322003 /nfs/dbraw/zinc/32/20/03/573322003.db2.gz KWKZHECRRCYOOZ-UHFFFAOYSA-N -1 0 165.152 0.518 10 0 ACAERM CC(C)C(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 132533298 573322032 /nfs/dbraw/zinc/32/20/32/573322032.db2.gz VWYNTUYMRNGPGC-RNFRBKRXSA-N -1 0 187.239 0.868 10 0 ACAERM CCC1(N2C[C@@H](C(=O)[O-])CC2=O)CC1 106874243 573322069 /nfs/dbraw/zinc/32/20/69/573322069.db2.gz UWBRHHLDIIUXAT-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM Cc1nc2cc(C(=O)[O-])[nH]c2[nH]1 74339901 573322215 /nfs/dbraw/zinc/32/22/15/573322215.db2.gz UMNOKNBPUXSGLY-UHFFFAOYSA-N -1 0 165.152 0.898 10 0 ACAERM Nc1ccnc(CCC(=O)[O-])n1 74336841 573322257 /nfs/dbraw/zinc/32/22/57/573322257.db2.gz NRMYAZJWLOZACZ-UHFFFAOYSA-N -1 0 167.168 0.076 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](C(C)C)NC(=O)N1 106875236 573322346 /nfs/dbraw/zinc/32/23/46/573322346.db2.gz VDNLCGAGQCZHCG-ZETCQYMHSA-N -1 0 198.222 0.682 10 0 ACAERM CCOCO[C@@H](C)C(=O)[O-] 117204665 573323571 /nfs/dbraw/zinc/32/35/71/573323571.db2.gz GCRHHOMMBHBJMW-YFKPBYRVSA-N -1 0 148.158 0.470 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](C(C)C)NC(=O)N1 106875237 573323320 /nfs/dbraw/zinc/32/33/20/573323320.db2.gz VDNLCGAGQCZHCG-SSDOTTSWSA-N -1 0 198.222 0.682 10 0 ACAERM CC(C)(C)N1N=C([O-])C(CO)C1=O 258004069 573323324 /nfs/dbraw/zinc/32/33/24/573323324.db2.gz XGCWKZPKJQIXDN-UHFFFAOYSA-N -1 0 186.211 0.542 10 0 ACAERM COC(=O)c1n[n-]c2scnc12 238342242 573323353 /nfs/dbraw/zinc/32/33/53/573323353.db2.gz PYMMWLASHHMTOF-UHFFFAOYSA-N -1 0 183.192 0.806 10 0 ACAERM CO[C@@H]1OCCC[C@H]1C(=O)[O-] 238341179 573323505 /nfs/dbraw/zinc/32/35/05/573323505.db2.gz QAJXYABBNHCBIH-CAHLUQPWSA-N -1 0 160.169 0.470 10 0 ACAERM O=C([O-])[C@@H]1COC(=O)N1C1CCCC1 106876518 573327432 /nfs/dbraw/zinc/32/74/32/573327432.db2.gz PKVCWYVJFNSAQH-ZETCQYMHSA-N -1 0 199.206 0.834 10 0 ACAERM Nc1nc(NC2CC2)c(C(=O)[O-])s1 106876612 573327724 /nfs/dbraw/zinc/32/77/24/573327724.db2.gz NEROJVRUAIGALE-UHFFFAOYSA-N -1 0 199.235 0.998 10 0 ACAERM Cn1ccnc1S[C@@H](F)C(=O)[O-] 86242245 573327729 /nfs/dbraw/zinc/32/77/29/573327729.db2.gz JMVJURJKXYIDQT-SCSAIBSYSA-N -1 0 190.199 0.892 10 0 ACAERM O=C([O-])[C@H](O)c1cscn1 74342041 573327736 /nfs/dbraw/zinc/32/77/36/573327736.db2.gz IXVSNCMEKYIKBN-SCSAIBSYSA-N -1 0 159.166 0.261 10 0 ACAERM CCc1ncc(C(=O)[O-])cc1N 258629562 573327752 /nfs/dbraw/zinc/32/77/52/573327752.db2.gz XNXZZTJGMJVNOD-UHFFFAOYSA-N -1 0 166.180 0.924 10 0 ACAERM O=C([O-])[C@@H](F)C1(O)CCSCC1 86243488 573327117 /nfs/dbraw/zinc/32/71/17/573327117.db2.gz ODHUZBGJIXQYPM-RXMQYKEDSA-N -1 0 194.227 0.667 10 0 ACAERM COCCS[C@@H](F)C(=O)[O-] 86242399 573327127 /nfs/dbraw/zinc/32/71/27/573327127.db2.gz CMAOIBCPTICVID-SCSAIBSYSA-N -1 0 168.189 0.746 10 0 ACAERM O=C([O-])[C@H](F)OCC1CC1 86241764 573327131 /nfs/dbraw/zinc/32/71/31/573327131.db2.gz CQRHBXZTTVBBMB-RXMQYKEDSA-N -1 0 148.133 0.793 10 0 ACAERM O=C([O-])[C@H](F)OC1CCOCC1 86242010 573327137 /nfs/dbraw/zinc/32/71/37/573327137.db2.gz VTWHQQZQVBMQQQ-ZCFIWIBFSA-N -1 0 178.159 0.562 10 0 ACAERM O=C([O-])[C@H](F)C1(O)CCSCC1 86243489 573327181 /nfs/dbraw/zinc/32/71/81/573327181.db2.gz ODHUZBGJIXQYPM-YFKPBYRVSA-N -1 0 194.227 0.667 10 0 ACAERM CCO[C@H](F)C(=O)[O-] 86241649 573327215 /nfs/dbraw/zinc/32/72/15/573327215.db2.gz RDFFXADJAIOWHK-VKHMYHEASA-N -1 0 122.095 0.403 10 0 ACAERM CC(C)[C@@H](O)[C@@H](F)C(=O)[O-] 86243392 573327239 /nfs/dbraw/zinc/32/72/39/573327239.db2.gz LTXOKFDYKWGEOC-RFZPGFLSSA-N -1 0 150.149 0.426 10 0 ACAERM CCCCCc1nnn(CC(=O)[O-])n1 258630153 573327313 /nfs/dbraw/zinc/32/73/13/573327313.db2.gz RCNMYEXBYXFIGK-UHFFFAOYSA-N -1 0 198.226 0.490 10 0 ACAERM O=C([O-])[C@@H](F)OCC(F)(F)F 86241637 573327370 /nfs/dbraw/zinc/32/73/70/573327370.db2.gz JUKMLZRPRGKCMG-REOHCLBHSA-N -1 0 176.065 0.946 10 0 ACAERM CO[C@@](C)(CN/C=C/C(=O)[O-])C1CC1 308550303 573327381 /nfs/dbraw/zinc/32/73/81/573327381.db2.gz XGXJFAOBFJPDJT-PORFMDCZSA-N -1 0 199.250 0.989 10 0 ACAERM O=C([O-])[C@H](F)[C@@]1(O)CCSC1 86243656 573327395 /nfs/dbraw/zinc/32/73/95/573327395.db2.gz MGNFISNGUXDZNP-UJURSFKZSA-N -1 0 180.200 0.277 10 0 ACAERM O=C([O-])[C@H](F)C1=CCOCC1 258629570 573327412 /nfs/dbraw/zinc/32/74/12/573327412.db2.gz XOAUKSJHARDZCT-ZCFIWIBFSA-N -1 0 160.144 0.756 10 0 ACAERM CCOC(=O)c1ccnc(C(=O)[O-])n1 231417267 573327439 /nfs/dbraw/zinc/32/74/39/573327439.db2.gz PHSLMAQYBJEGKP-UHFFFAOYSA-N -1 0 196.162 0.352 10 0 ACAERM COCCS[C@H](F)C(=O)[O-] 86242398 573327456 /nfs/dbraw/zinc/32/74/56/573327456.db2.gz CMAOIBCPTICVID-BYPYZUCNSA-N -1 0 168.189 0.746 10 0 ACAERM O=C([O-])[C@@H](F)SC1COC1 86242818 573327475 /nfs/dbraw/zinc/32/74/75/573327475.db2.gz VUHJMHBWQYOSIB-BYPYZUCNSA-N -1 0 166.173 0.499 10 0 ACAERM O=C([O-])[C@@H](O)CNc1cccc(F)c1 106876478 573327479 /nfs/dbraw/zinc/32/74/79/573327479.db2.gz VGYOQXWIAPIZGC-QMMMGPOBSA-N -1 0 199.181 0.683 10 0 ACAERM O=C([O-])[C@H](O)CNc1ccc(F)cc1 106876476 573327547 /nfs/dbraw/zinc/32/75/47/573327547.db2.gz APFPALGNBLCQDY-MRVPVSSYSA-N -1 0 199.181 0.683 10 0 ACAERM O=C([O-])[C@@H](F)OCC1CC1 86241763 573327563 /nfs/dbraw/zinc/32/75/63/573327563.db2.gz CQRHBXZTTVBBMB-YFKPBYRVSA-N -1 0 148.133 0.793 10 0 ACAERM O=C([O-])[C@@H](F)O[C@H]1CCOC1 86242100 573327586 /nfs/dbraw/zinc/32/75/86/573327586.db2.gz VCMNQSPZSULLQF-WHFBIAKZSA-N -1 0 164.132 0.172 10 0 ACAERM O=Cc1cc(O)ccc1CC(=O)[O-] 258002644 573330929 /nfs/dbraw/zinc/33/09/29/573330929.db2.gz LZQNCKOJTOTGEC-UHFFFAOYSA-N -1 0 180.159 0.832 10 0 ACAERM COC(=O)c1ncc(F)c(=O)[n-]1 238359840 573330898 /nfs/dbraw/zinc/33/08/98/573330898.db2.gz VJDUENWOOXMBOV-UHFFFAOYSA-N -1 0 172.115 0.108 10 0 ACAERM COC(=O)[C@@H]1[C@@H](C)CC[C@@H]1C(=O)[O-] 238358733 573330114 /nfs/dbraw/zinc/33/01/14/573330114.db2.gz UBHAXXQJFXMXGI-LYFYHCNISA-N -1 0 186.207 0.906 10 0 ACAERM CCc1cnc(CC(=O)[O-])o1 74342774 573330125 /nfs/dbraw/zinc/33/01/25/573330125.db2.gz YLNIMSBRPLFAMF-UHFFFAOYSA-N -1 0 155.153 0.864 10 0 ACAERM CC(C)O[C@H](F)C(=O)[O-] 86241707 573330173 /nfs/dbraw/zinc/33/01/73/573330173.db2.gz XHHIQGOAVGJEQN-BYPYZUCNSA-N -1 0 136.122 0.792 10 0 ACAERM Cn1cc(S[C@@H](F)C(=O)[O-])cn1 86242559 573330235 /nfs/dbraw/zinc/33/02/35/573330235.db2.gz OOOAHOPVZALRFR-RXMQYKEDSA-N -1 0 190.199 0.892 10 0 ACAERM CCCOCCO[C@H](F)C(=O)[O-] 86242117 573330285 /nfs/dbraw/zinc/33/02/85/573330285.db2.gz VBKDRAKNPDQTRV-LURJTMIESA-N -1 0 180.175 0.810 10 0 ACAERM O=C([O-])[C@H]1COC(=O)N1C1CCCC1 106876519 573330291 /nfs/dbraw/zinc/33/02/91/573330291.db2.gz PKVCWYVJFNSAQH-SSDOTTSWSA-N -1 0 199.206 0.834 10 0 ACAERM O=C([O-])[C@@H](F)Sc1ccncn1 86242660 573330355 /nfs/dbraw/zinc/33/03/55/573330355.db2.gz KFQYMWUZPLNENM-YFKPBYRVSA-N -1 0 188.183 0.949 10 0 ACAERM O=Cc1c[nH]c(CC(=O)[O-])c1 74343218 573330362 /nfs/dbraw/zinc/33/03/62/573330362.db2.gz GAJBGTXVCQPFHW-UHFFFAOYSA-N -1 0 153.137 0.454 10 0 ACAERM O=C([O-])[C@H](F)Sc1cnccn1 86242649 573330451 /nfs/dbraw/zinc/33/04/51/573330451.db2.gz QYGHCGYBHCQGAS-RXMQYKEDSA-N -1 0 188.183 0.949 10 0 ACAERM CCOCc1cnoc1C(=O)[O-] 258003425 573330455 /nfs/dbraw/zinc/33/04/55/573330455.db2.gz ZGPRANAFOKTZRH-UHFFFAOYSA-N -1 0 171.152 0.909 10 0 ACAERM Cn1cc(S[C@H](F)C(=O)[O-])cn1 86242558 573330523 /nfs/dbraw/zinc/33/05/23/573330523.db2.gz OOOAHOPVZALRFR-YFKPBYRVSA-N -1 0 190.199 0.892 10 0 ACAERM Cc1ccc([C@@H](O)C(=O)[O-])o1 74342615 573330687 /nfs/dbraw/zinc/33/06/87/573330687.db2.gz FGNOKZZROZEXBK-ZCFIWIBFSA-N -1 0 156.137 0.706 10 0 ACAERM COc1ccc(C(=O)[O-])c(O)c1C=O 238359013 573330949 /nfs/dbraw/zinc/33/09/49/573330949.db2.gz PUIFVMYACKAFQQ-UHFFFAOYSA-N -1 0 196.158 0.912 10 0 ACAERM O=C([O-])[C@H]1CCO[C@H]1c1ccncn1 86245354 573332832 /nfs/dbraw/zinc/33/28/32/573332832.db2.gz OMSKQQOSHHOARV-POYBYMJQSA-N -1 0 194.190 0.639 10 0 ACAERM CCc1ncoc1CC(=O)[O-] 74342771 573332117 /nfs/dbraw/zinc/33/21/17/573332117.db2.gz RZJXZOHMFSUAJL-UHFFFAOYSA-N -1 0 155.153 0.864 10 0 ACAERM COc1ccc(C(=O)[O-])c(C=O)n1 238358657 573332151 /nfs/dbraw/zinc/33/21/51/573332151.db2.gz DQKWHTDVLVRQIP-UHFFFAOYSA-N -1 0 181.147 0.601 10 0 ACAERM Cn1cncc1[C@H]1OCC[C@H]1C(=O)[O-] 86245383 573332191 /nfs/dbraw/zinc/33/21/91/573332191.db2.gz MNBMUTWTUHLWNH-SVRRBLITSA-N -1 0 196.206 0.582 10 0 ACAERM CC(C)(C)[C@H](O)[C@H](F)C(=O)[O-] 86244038 573332608 /nfs/dbraw/zinc/33/26/08/573332608.db2.gz WVRCIYRMQSOZSA-CRCLSJGQSA-N -1 0 164.176 0.816 10 0 ACAERM CCCc1c[nH]c(CC(=O)[O-])n1 259087591 573332673 /nfs/dbraw/zinc/33/26/73/573332673.db2.gz MOMQFRJBSQUYCD-UHFFFAOYSA-N -1 0 168.196 0.989 10 0 ACAERM CC(C)(C)[C@H](O)[C@@H](F)C(=O)[O-] 86244040 573332682 /nfs/dbraw/zinc/33/26/82/573332682.db2.gz WVRCIYRMQSOZSA-RFZPGFLSSA-N -1 0 164.176 0.816 10 0 ACAERM CC[C@@H](CC(=O)[O-])c1nnn(C)n1 258632010 573332706 /nfs/dbraw/zinc/33/27/06/573332706.db2.gz REGGFPUGMUQSEM-YFKPBYRVSA-N -1 0 184.199 0.178 10 0 ACAERM O=C([O-])[C@H]1CCO[C@@H]1c1ccncn1 86245353 573332709 /nfs/dbraw/zinc/33/27/09/573332709.db2.gz OMSKQQOSHHOARV-XPUUQOCRSA-N -1 0 194.190 0.639 10 0 ACAERM CCC1C(=O)N(CC(=O)[O-])N=C1C 117301958 573332741 /nfs/dbraw/zinc/33/27/41/573332741.db2.gz BUGIBEDRYLTALX-UHFFFAOYSA-N -1 0 184.195 0.544 10 0 ACAERM Cn1cncc1[C@H]1OCC[C@@H]1C(=O)[O-] 86245385 573332754 /nfs/dbraw/zinc/33/27/54/573332754.db2.gz MNBMUTWTUHLWNH-XPUUQOCRSA-N -1 0 196.206 0.582 10 0 ACAERM O=C([O-])[C@H](F)[C@@H](O)C1CC1 86243904 573332965 /nfs/dbraw/zinc/33/29/65/573332965.db2.gz FJWCEGMJTZNLNH-UHNVWZDZSA-N -1 0 148.133 0.180 10 0 ACAERM Cc1cc(-n2[n-]c(C)cc2=O)ncn1 117301356 573333335 /nfs/dbraw/zinc/33/33/35/573333335.db2.gz QUGNLKLYHRGUMO-UHFFFAOYSA-N -1 0 190.206 0.985 10 0 ACAERM CNc1nnc(CCC(=O)[O-])o1 74383761 573333187 /nfs/dbraw/zinc/33/31/87/573333187.db2.gz MKJQMOHTPDHVRL-UHFFFAOYSA-N -1 0 171.156 0.129 10 0 ACAERM CC(C)Nc1cc(C(=O)[O-])c(N)nn1 259420483 573333281 /nfs/dbraw/zinc/33/32/81/573333281.db2.gz JMYHAGYTGQHXJU-UHFFFAOYSA-N -1 0 196.210 0.577 10 0 ACAERM O=c1[n-]nc([C@H](O)c2ccccc2)o1 143502848 573334912 /nfs/dbraw/zinc/33/49/12/573334912.db2.gz KHFBMWMZRQZKIC-SSDOTTSWSA-N -1 0 192.174 0.445 10 0 ACAERM CN1C(=O)[C@@H](C2CCC2)C[C@H]1C(=O)[O-] 258006864 573335332 /nfs/dbraw/zinc/33/53/32/573335332.db2.gz GVNKPQCJXZBYQE-SFYZADRCSA-N -1 0 197.234 0.718 10 0 ACAERM CC(=O)CCC[C@@H](CO)C(=O)[O-] 215165336 573335458 /nfs/dbraw/zinc/33/54/58/573335458.db2.gz OVXPZBIIUBMXQR-ZETCQYMHSA-N -1 0 174.196 0.439 10 0 ACAERM [O-]c1cnn(CCCO)c1Cl 258304986 573335521 /nfs/dbraw/zinc/33/55/21/573335521.db2.gz CPFOCXMNPBTMDC-UHFFFAOYSA-N -1 0 176.603 0.625 10 0 ACAERM COc1cc(=O)[n-]c(C=O)n1 258633400 573335885 /nfs/dbraw/zinc/33/58/85/573335885.db2.gz YDSPIJCQTZKWGQ-UHFFFAOYSA-N -1 0 154.125 0.003 10 0 ACAERM NOCc1cc(C(=O)[O-])c(O)cc1O 258003506 573336107 /nfs/dbraw/zinc/33/61/07/573336107.db2.gz CFFRATHRXXSCAO-UHFFFAOYSA-N -1 0 199.162 0.186 10 0 ACAERM CN1C(=O)[C@H](C2CCC2)C[C@H]1C(=O)[O-] 258006866 573336338 /nfs/dbraw/zinc/33/63/38/573336338.db2.gz GVNKPQCJXZBYQE-YUMQZZPRSA-N -1 0 197.234 0.718 10 0 ACAERM CC(C)(C)n1nc(CC(=O)[O-])[nH]c1=O 258006883 573336394 /nfs/dbraw/zinc/33/63/94/573336394.db2.gz GWLSLUHNXLGOFF-UHFFFAOYSA-N -1 0 199.210 0.366 10 0 ACAERM CO[N-]C(=O)[C@@H](O)c1ccc(C)cc1 238354289 573337264 /nfs/dbraw/zinc/33/72/64/573337264.db2.gz GURMUZNDWBHEFY-VIFPVBQESA-N -1 0 195.218 0.706 10 0 ACAERM COC(=O)c1[nH]c(=O)ccc1C(=O)[O-] 238354432 573337298 /nfs/dbraw/zinc/33/72/98/573337298.db2.gz SEUUTRCTARQMID-UHFFFAOYSA-N -1 0 197.146 0.272 10 0 ACAERM Nc1cc(CCC(=O)[O-])no1 107072908 573339324 /nfs/dbraw/zinc/33/93/24/573339324.db2.gz TYLGXNLANAPYOH-UHFFFAOYSA-N -1 0 156.141 0.274 10 0 ACAERM COc1c(C(=O)[O-])[nH]c(C=O)c1C 238354148 573339648 /nfs/dbraw/zinc/33/96/48/573339648.db2.gz VTOTWPLHEBFDLN-UHFFFAOYSA-N -1 0 183.163 0.842 10 0 ACAERM CC(C)C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C 86255512 573339891 /nfs/dbraw/zinc/33/98/91/573339891.db2.gz MSXCVKSAXWLIBJ-JGVFFNPUSA-N -1 0 199.250 0.964 10 0 ACAERM C[C@@]1(c2nc(C(=O)[O-])c[nH]2)CCOC1 258005087 573340018 /nfs/dbraw/zinc/34/00/18/573340018.db2.gz GTYNWXZCLRVZLH-SECBINFHSA-N -1 0 196.206 0.786 10 0 ACAERM O=C([O-])C[C@H]1CCOCCO1 258005150 573340278 /nfs/dbraw/zinc/34/02/78/573340278.db2.gz MFQBMABZKANLAZ-ZCFIWIBFSA-N -1 0 160.169 0.267 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2CN(C3CCC3)C(=O)[C@H]21 259086910 573340606 /nfs/dbraw/zinc/34/06/06/573340606.db2.gz CZJDVSFLQOJVJB-XLPZGREQSA-N -1 0 195.218 0.328 10 0 ACAERM O=C([O-])[C@H]1[C@H]2C(=O)N(C3CCC3)C[C@H]21 259086907 573340628 /nfs/dbraw/zinc/34/06/28/573340628.db2.gz CZJDVSFLQOJVJB-GJMOJQLCSA-N -1 0 195.218 0.328 10 0 ACAERM N=c1c(=O)o[n-]n1-c1ccccc1 212898204 573340680 /nfs/dbraw/zinc/34/06/80/573340680.db2.gz ALHCHZDVCJTOEL-UHFFFAOYSA-N -1 0 177.163 0.238 10 0 ACAERM Cc1noc(N)c1CC(=O)[O-] 107072905 573340911 /nfs/dbraw/zinc/34/09/11/573340911.db2.gz PKPOIBDQQJBCOQ-UHFFFAOYSA-N -1 0 156.141 0.192 10 0 ACAERM O=C1CCCc2o[n-]c(=O)c21 107076761 573341016 /nfs/dbraw/zinc/34/10/16/573341016.db2.gz GXLFRBOWWLBDDR-UHFFFAOYSA-N -1 0 153.137 0.899 10 0 ACAERM COc1c2[n-][nH]c(O)c-2ccc1=O 107083639 573341101 /nfs/dbraw/zinc/34/11/01/573341101.db2.gz REMULNWCSZTNOA-UHFFFAOYSA-N -1 0 180.163 0.570 10 0 ACAERM C[C@]1(c2nc(C(=O)[O-])c[nH]2)CCOC1 258005090 573341353 /nfs/dbraw/zinc/34/13/53/573341353.db2.gz GTYNWXZCLRVZLH-VIFPVBQESA-N -1 0 196.206 0.786 10 0 ACAERM C/C=C/C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C 86255560 573341394 /nfs/dbraw/zinc/34/13/94/573341394.db2.gz SBPAOINCHLKOBD-HENSLRDNSA-N -1 0 197.234 0.884 10 0 ACAERM CCCS[C@]1(C(=O)[O-])C[C@@H]1CO 132824252 573342932 /nfs/dbraw/zinc/34/29/32/573342932.db2.gz HVDKNDXHRBBKRB-HTRCEHHLSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])c1[nH]c(=S)nc2c1COC2 107321561 573343246 /nfs/dbraw/zinc/34/32/46/573343246.db2.gz ITHMHBHJTZTXFO-UHFFFAOYSA-N -1 0 198.203 0.494 10 0 ACAERM CN(C)Cc1cn(C)c(C(=O)[O-])n1 258291201 573342989 /nfs/dbraw/zinc/34/29/89/573342989.db2.gz UNPRMMCFEMXGGK-UHFFFAOYSA-N -1 0 183.211 0.180 10 0 ACAERM C/C=C/C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C 86255564 573343167 /nfs/dbraw/zinc/34/31/67/573343167.db2.gz SBPAOINCHLKOBD-ZGNIKFQOSA-N -1 0 197.234 0.884 10 0 ACAERM CC(C)C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C 86255516 573343876 /nfs/dbraw/zinc/34/38/76/573343876.db2.gz MSXCVKSAXWLIBJ-YUMQZZPRSA-N -1 0 199.250 0.964 10 0 ACAERM COC(=O)[C@H]1[C@H](C(=O)[O-])C1(F)F 238356216 573344128 /nfs/dbraw/zinc/34/41/28/573344128.db2.gz UIKKWRFOYJLALR-PWNYCUMCSA-N -1 0 180.106 0.125 10 0 ACAERM CC(C)C(=O)N1CC[C@@H](C(=O)[O-])[C@H]1C 86255509 573343982 /nfs/dbraw/zinc/34/39/82/573343982.db2.gz MSXCVKSAXWLIBJ-HTQZYQBOSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C 86255514 573344009 /nfs/dbraw/zinc/34/40/09/573344009.db2.gz MSXCVKSAXWLIBJ-SFYZADRCSA-N -1 0 199.250 0.964 10 0 ACAERM CCCS[C@@]1(C(=O)[O-])C[C@@H]1CO 132824457 573344102 /nfs/dbraw/zinc/34/41/02/573344102.db2.gz HVDKNDXHRBBKRB-SVRRBLITSA-N -1 0 190.264 0.965 10 0 ACAERM C/C=C/C(=O)N1CC[C@@H](C(=O)[O-])[C@@H]1C 86255562 573344188 /nfs/dbraw/zinc/34/41/88/573344188.db2.gz SBPAOINCHLKOBD-XMYQNILUSA-N -1 0 197.234 0.884 10 0 ACAERM Cn1cc(N)c(C(=O)[O-])c1 107115528 573344256 /nfs/dbraw/zinc/34/42/56/573344256.db2.gz YUJXLZIMHISFPQ-UHFFFAOYSA-N -1 0 140.142 0.306 10 0 ACAERM Cc1cc(=O)n(-c2ccc(N)[nH]2)[n-]1 107097768 573344339 /nfs/dbraw/zinc/34/43/39/573344339.db2.gz WPAPJKHCKJWCIR-UHFFFAOYSA-N -1 0 178.195 0.797 10 0 ACAERM O=c1cn[n-]c(Cn2ccnc2)c1 143670573 573344368 /nfs/dbraw/zinc/34/43/68/573344368.db2.gz RHLVMQFYXHLFRF-UHFFFAOYSA-N -1 0 176.179 0.015 10 0 ACAERM O=C([O-])CCc1ncc(O)cn1 258289449 573344377 /nfs/dbraw/zinc/34/43/77/573344377.db2.gz BZMZSQGKSDIHEA-UHFFFAOYSA-N -1 0 168.152 0.199 10 0 ACAERM O=c1c2c([n-]n1C1CC1)COC2 258635033 573344388 /nfs/dbraw/zinc/34/43/88/573344388.db2.gz YEWASYPNFYENCM-UHFFFAOYSA-N -1 0 166.180 0.954 10 0 ACAERM COC(=O)c1cc(F)c([O-])cn1 238362705 573345074 /nfs/dbraw/zinc/34/50/74/573345074.db2.gz ZFTTZGCGYOCYCO-UHFFFAOYSA-N -1 0 171.127 0.713 10 0 ACAERM COCc1coc(C(=O)[O-])n1 258287756 573345404 /nfs/dbraw/zinc/34/54/04/573345404.db2.gz UJCAJPGPQFIKDU-UHFFFAOYSA-N -1 0 157.125 0.519 10 0 ACAERM CCc1cncn2cc(C(=O)[O-])nc12 258634173 573345532 /nfs/dbraw/zinc/34/55/32/573345532.db2.gz RKZGVHRSTJEQSZ-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM C[C@H](NC(=O)CC(=O)[O-])c1ccoc1 308556990 573345808 /nfs/dbraw/zinc/34/58/08/573345808.db2.gz ZWHCXCPDPOTHHH-LURJTMIESA-N -1 0 197.190 0.932 10 0 ACAERM C/C(=C/Cn1ccccc1=O)C(=O)[O-] 214712669 573346577 /nfs/dbraw/zinc/34/65/77/573346577.db2.gz QBDNBZCSDMRPOR-YVMONPNESA-N -1 0 193.202 0.879 10 0 ACAERM CO[C@@H]1COc2cc(O)ccc2C1=O 238365103 573349379 /nfs/dbraw/zinc/34/93/79/573349379.db2.gz BPOQQPKJPWXTRX-SECBINFHSA-N -1 0 194.186 0.982 10 0 ACAERM COC(=O)c1ncsc1C(=O)[O-] 238366226 573349395 /nfs/dbraw/zinc/34/93/95/573349395.db2.gz PARUOHBIOSUCMG-UHFFFAOYSA-N -1 0 187.176 0.628 10 0 ACAERM COC1=C(C(=O)[O-])C(=O)OC1(C)C 238366050 573348994 /nfs/dbraw/zinc/34/89/94/573348994.db2.gz NRJQFMRGVDIIFB-UHFFFAOYSA-N -1 0 186.163 0.307 10 0 ACAERM N[C@@](F)(Cc1ccc(O)cc1)C(=O)[O-] 117488399 573349032 /nfs/dbraw/zinc/34/90/32/573349032.db2.gz YGOVLTRAZGYJCS-VIFPVBQESA-N -1 0 199.181 0.644 10 0 ACAERM C[C@@]1(CC(=O)[O-])CCOC1 107116266 573349247 /nfs/dbraw/zinc/34/92/47/573349247.db2.gz ISUUCSMWWCXERE-ZETCQYMHSA-N -1 0 144.170 0.888 10 0 ACAERM CSc1n[nH]nc1C(=O)[O-] 117555082 573349710 /nfs/dbraw/zinc/34/97/10/573349710.db2.gz MJYMSFFFXSQLRP-UHFFFAOYSA-N -1 0 159.170 0.225 10 0 ACAERM COCCCN1C=C(C(=O)[O-])CC1=O 258006137 573349712 /nfs/dbraw/zinc/34/97/12/573349712.db2.gz MKEXCGCSEBHWGK-UHFFFAOYSA-N -1 0 199.206 0.224 10 0 ACAERM CSc1ncn(C)c2nc(=O)[n-]c1-2 238365079 573349736 /nfs/dbraw/zinc/34/97/36/573349736.db2.gz FRZZPTMNNHAFEX-UHFFFAOYSA-N -1 0 196.235 0.330 10 0 ACAERM O=C([O-])C[C@@]1(F)CCOC1 107116906 573349752 /nfs/dbraw/zinc/34/97/52/573349752.db2.gz PXLYEOWLEGNLCL-LURJTMIESA-N -1 0 148.133 0.590 10 0 ACAERM CN1C(=O)OC[C@]1(C)CCC(=O)[O-] 258009123 573350469 /nfs/dbraw/zinc/35/04/69/573350469.db2.gz PHPZMXSSHIDRQF-QMMMGPOBSA-N -1 0 187.195 0.692 10 0 ACAERM CCCS[C@@]1(C(=O)[O-])C[C@H]1CO 132824874 573350113 /nfs/dbraw/zinc/35/01/13/573350113.db2.gz HVDKNDXHRBBKRB-XPUUQOCRSA-N -1 0 190.264 0.965 10 0 ACAERM COc1cccc(C(=O)[O-])c1NN 238364739 573350338 /nfs/dbraw/zinc/35/03/38/573350338.db2.gz NFVAMFHETZJKSU-UHFFFAOYSA-N -1 0 182.179 0.679 10 0 ACAERM CCN1C=C(C(=O)[O-])CC1=O 107117845 573350922 /nfs/dbraw/zinc/35/09/22/573350922.db2.gz HKEHXLCXBLEXPM-UHFFFAOYSA-N -1 0 155.153 0.207 10 0 ACAERM CCCC1=C([O-])[C@H](O)CC1=O 214752500 573350973 /nfs/dbraw/zinc/35/09/73/573350973.db2.gz KUGZZCFDTZFMKY-CAHLUQPWSA-N -1 0 156.181 0.306 10 0 ACAERM COC(=O)c1nc[n-]c(=O)c1Cl 238365645 573350984 /nfs/dbraw/zinc/35/09/84/573350984.db2.gz MLMCLXHFCRQLRJ-UHFFFAOYSA-N -1 0 188.570 0.622 10 0 ACAERM C[C@]12OCC[C@H]1[C@@H]2C(=O)[O-] 107115896 573351037 /nfs/dbraw/zinc/35/10/37/573351037.db2.gz HAYSUXRVDKHANP-BFHQHQDPSA-N -1 0 142.154 0.496 10 0 ACAERM C[C@]1(CC(=O)[O-])CCOC1 107116262 573351202 /nfs/dbraw/zinc/35/12/02/573351202.db2.gz ISUUCSMWWCXERE-SSDOTTSWSA-N -1 0 144.170 0.888 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2c[nH]nc2c1 258006193 573351292 /nfs/dbraw/zinc/35/12/92/573351292.db2.gz GZOSZYPZGWHXQT-QMMMGPOBSA-N -1 0 192.174 0.681 10 0 ACAERM O=C([O-])CC[C@]1(C(=O)[O-])CCC[NH2+]1 238648383 573351388 /nfs/dbraw/zinc/35/13/88/573351388.db2.gz SVGBLCCOFZQKQQ-QMMMGPOBSA-N -1 0 187.195 0.058 10 0 ACAERM O=C([O-])C[C@]1(F)CCOC1 107116903 573351428 /nfs/dbraw/zinc/35/14/28/573351428.db2.gz PXLYEOWLEGNLCL-ZCFIWIBFSA-N -1 0 148.133 0.590 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)n1cncn1 86295609 573351440 /nfs/dbraw/zinc/35/14/40/573351440.db2.gz KRKFKIYZAQKMPW-PHDIDXHHSA-N -1 0 169.184 0.560 10 0 ACAERM CC(C)S[C@]1(C(=O)[O-])C[C@H]1CO 132825513 573351447 /nfs/dbraw/zinc/35/14/47/573351447.db2.gz VIKLSBRXVGXXFC-POYBYMJQSA-N -1 0 190.264 0.964 10 0 ACAERM Cc1ccoc1CNC(=O)CC(=O)[O-] 308558234 573351568 /nfs/dbraw/zinc/35/15/68/573351568.db2.gz CMDZOGKDNJOJIC-UHFFFAOYSA-N -1 0 197.190 0.679 10 0 ACAERM Cc1cccc2nc(C(=O)[O-])c(N)n12 74535901 573351646 /nfs/dbraw/zinc/35/16/46/573351646.db2.gz RALTWRSCPWPNCO-UHFFFAOYSA-N -1 0 191.190 0.923 10 0 ACAERM CCC[C@@H](CC(=O)[O-])c1nnn(C)n1 258493378 573353147 /nfs/dbraw/zinc/35/31/47/573353147.db2.gz CPROJDGUNFRASI-LURJTMIESA-N -1 0 198.226 0.569 10 0 ACAERM CCC1(C(=O)NC2(C(=O)[O-])CC2)CC1 308559563 573352554 /nfs/dbraw/zinc/35/25/54/573352554.db2.gz WKWSZTJPMKQHCV-UHFFFAOYSA-N -1 0 197.234 0.910 10 0 ACAERM O=C([O-])c1n[nH]c2cc[nH]c12 107117148 573352691 /nfs/dbraw/zinc/35/26/91/573352691.db2.gz RRNGWGJXNCVPSG-UHFFFAOYSA-N -1 0 151.125 0.589 10 0 ACAERM COc1ccc(N)cc1[C@H](O)C(=O)[O-] 238368354 573352762 /nfs/dbraw/zinc/35/27/62/573352762.db2.gz BKACVXXNSVPBJJ-QMMMGPOBSA-N -1 0 197.190 0.395 10 0 ACAERM C[C@H](Oc1ncccc1N)C(=O)[O-] 259424349 573352767 /nfs/dbraw/zinc/35/27/67/573352767.db2.gz DEXLVUDROQMARN-YFKPBYRVSA-N -1 0 182.179 0.516 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2c[nH]nc2c1 258006192 573352927 /nfs/dbraw/zinc/35/29/27/573352927.db2.gz GZOSZYPZGWHXQT-MRVPVSSYSA-N -1 0 192.174 0.681 10 0 ACAERM CON[C@@H](C)[C@H](C)C(=O)[O-] 86302296 573353053 /nfs/dbraw/zinc/35/30/53/573353053.db2.gz LQKMJYDCHKAISO-WHFBIAKZSA-N -1 0 147.174 0.247 10 0 ACAERM COC(=O)C(Cl)(Cl)C(=O)[O-] 238367803 573354298 /nfs/dbraw/zinc/35/42/98/573354298.db2.gz OKHCFWVFMPQOJE-UHFFFAOYSA-N -1 0 186.978 0.418 10 0 ACAERM C[C@@H](CO)Nc1cccnc1C(=O)[O-] 124178791 573354303 /nfs/dbraw/zinc/35/43/03/573354303.db2.gz NEGVCZCJJMFCFQ-LURJTMIESA-N -1 0 196.206 0.573 10 0 ACAERM COc1ccc(N)cc1[C@@H](O)C(=O)[O-] 238367807 573354427 /nfs/dbraw/zinc/35/44/27/573354427.db2.gz BKACVXXNSVPBJJ-MRVPVSSYSA-N -1 0 197.190 0.395 10 0 ACAERM O=C1C[C@]2(C(=O)[O-])CCC[C@@H]2N1 258637833 573354551 /nfs/dbraw/zinc/35/45/51/573354551.db2.gz YMZOZFRCCCNYQA-YLWLKBPMSA-N -1 0 169.180 0.130 10 0 ACAERM CNC(=O)N[C@H](CC(=O)[O-])C1CC1 129698683 573354657 /nfs/dbraw/zinc/35/46/57/573354657.db2.gz CKHRHYKLTYVHOP-ZCFIWIBFSA-N -1 0 186.211 0.169 10 0 ACAERM CC(C)CN1C[C@@H]2[C@@H](C(=O)[O-])[C@@H]2C1=O 259426591 573354857 /nfs/dbraw/zinc/35/48/57/573354857.db2.gz TVCXSGBTQYSURX-XLPZGREQSA-N -1 0 197.234 0.431 10 0 ACAERM O=C([O-])[C@H](CO)C1CSC1 107120129 573355000 /nfs/dbraw/zinc/35/50/00/573355000.db2.gz VJYKACHDEZCIQG-RXMQYKEDSA-N -1 0 162.210 0.043 10 0 ACAERM O=C1C[C@]2(C(=O)[O-])CCC[C@H]2N1 258637819 573355103 /nfs/dbraw/zinc/35/51/03/573355103.db2.gz YMZOZFRCCCNYQA-SVGQVSJJSA-N -1 0 169.180 0.130 10 0 ACAERM O=C([O-])c1cc2oncc2cn1 107120288 573355229 /nfs/dbraw/zinc/35/52/29/573355229.db2.gz QELLSDDBYDIREG-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM C[C@H]1CCNc2nc(CC(=O)[O-])nn21 235570197 573355263 /nfs/dbraw/zinc/35/52/63/573355263.db2.gz KOPVFOYTQYKPNV-YFKPBYRVSA-N -1 0 196.210 0.282 10 0 ACAERM O=C([O-])Cc1n[nH]cc1Cl 107119916 573355344 /nfs/dbraw/zinc/35/53/44/573355344.db2.gz NKQFXKXUVJPAFH-UHFFFAOYSA-N -1 0 160.560 0.690 10 0 ACAERM C[C@@H]([C@@H](C)C(=O)[O-])n1cncn1 86295614 573355443 /nfs/dbraw/zinc/35/54/43/573355443.db2.gz KRKFKIYZAQKMPW-RITPCOANSA-N -1 0 169.184 0.560 10 0 ACAERM CCCN1C[C@H](C(=O)[O-])COC1=O 259427177 573355623 /nfs/dbraw/zinc/35/56/23/573355623.db2.gz UFIAXQJLGLMATK-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM Cc1ccn(C/C=C\C(=O)[O-])c(=O)n1 308356927 573355707 /nfs/dbraw/zinc/35/57/07/573355707.db2.gz NMMOGLBIHMNQBD-IHWYPQMZSA-N -1 0 194.190 0.193 10 0 ACAERM C[C@H](CO)Nc1cccnc1C(=O)[O-] 124178942 573355922 /nfs/dbraw/zinc/35/59/22/573355922.db2.gz NEGVCZCJJMFCFQ-ZCFIWIBFSA-N -1 0 196.206 0.573 10 0 ACAERM CC(C)CN1C[C@@H]2[C@H](C(=O)[O-])[C@@H]2C1=O 259426584 573355996 /nfs/dbraw/zinc/35/59/96/573355996.db2.gz TVCXSGBTQYSURX-RNJXMRFFSA-N -1 0 197.234 0.431 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)n1cncn1 86295607 573356025 /nfs/dbraw/zinc/35/60/25/573356025.db2.gz KRKFKIYZAQKMPW-NTSWFWBYSA-N -1 0 169.184 0.560 10 0 ACAERM Cn1cc(OC/C=C\C(=O)[O-])cn1 393662829 573356028 /nfs/dbraw/zinc/35/60/28/573356028.db2.gz KGRGDBXFLTVWBA-IHWYPQMZSA-N -1 0 182.179 0.440 10 0 ACAERM O=C([O-])c1cccc2onnc12 107120282 573356052 /nfs/dbraw/zinc/35/60/52/573356052.db2.gz KBVMYKFSIZPGEQ-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM O=C([O-])c1cc2cnccn2n1 107120178 573356089 /nfs/dbraw/zinc/35/60/89/573356089.db2.gz ODWNSLBQEJLQJD-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM O=C([O-])C[C@@]1(F)CCCOC1 107120076 573356913 /nfs/dbraw/zinc/35/69/13/573356913.db2.gz VEDHNLYGHAIOSX-ZETCQYMHSA-N -1 0 162.160 0.980 10 0 ACAERM O=C([O-])C[C@]1(F)CCCOC1 107120079 573356924 /nfs/dbraw/zinc/35/69/24/573356924.db2.gz VEDHNLYGHAIOSX-SSDOTTSWSA-N -1 0 162.160 0.980 10 0 ACAERM Cc1c(C(=O)[O-])nn(C)c1N(C)C 259426631 573358075 /nfs/dbraw/zinc/35/80/75/573358075.db2.gz KBOCGCIYNROSPN-UHFFFAOYSA-N -1 0 183.211 0.493 10 0 ACAERM C[C@H]1CCC[C@]1(O)S(=O)(=O)[O-] 235571383 573358105 /nfs/dbraw/zinc/35/81/05/573358105.db2.gz NABPFQXQJAHBOG-WDSKDSINSA-N -1 0 180.225 0.383 10 0 ACAERM O=C([O-])C1=CN(C2CC2)C(=O)C1 107121052 573358262 /nfs/dbraw/zinc/35/82/62/573358262.db2.gz BNQWRSWIZLECQZ-UHFFFAOYSA-N -1 0 167.164 0.350 10 0 ACAERM CCN1CC[C@@H](CC(=O)[O-])C1=O 259609400 573358719 /nfs/dbraw/zinc/35/87/19/573358719.db2.gz DNWNQZCOIIJWIC-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM O=C([O-])c1nnn2c1CCCC2 107121070 573358423 /nfs/dbraw/zinc/35/84/23/573358423.db2.gz FUQSSGGDCNCVMP-UHFFFAOYSA-N -1 0 167.168 0.313 10 0 ACAERM O=C([O-])[C@H]1CCCn2nncc21 107121085 573358599 /nfs/dbraw/zinc/35/85/99/573358599.db2.gz RSMWLCQJVDMXCP-YFKPBYRVSA-N -1 0 167.168 0.240 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1CNc1nncs1 715278594 573358652 /nfs/dbraw/zinc/35/86/52/573358652.db2.gz SAJJKTDZJTUQPS-WHFBIAKZSA-N -1 0 199.235 0.671 10 0 ACAERM COc1nc(C(=O)[O-])ccc1O 238369178 573359150 /nfs/dbraw/zinc/35/91/50/573359150.db2.gz HCJAPDGMWXFIAU-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM CC1=N[C@@H](C(=O)[O-])[C@@H](C2CC2)O1 258007717 573359758 /nfs/dbraw/zinc/35/97/58/573359758.db2.gz FEYMMLQDLXAAAV-RNFRBKRXSA-N -1 0 169.180 0.667 10 0 ACAERM O=C([O-])[C@H]1CCc2nocc2C1 107121035 573359821 /nfs/dbraw/zinc/35/98/21/573359821.db2.gz JUCRVHSQCYTQNS-YFKPBYRVSA-N -1 0 167.164 0.864 10 0 ACAERM O=C([O-])[C@H]1CCNc2ccnn21 107121059 573359845 /nfs/dbraw/zinc/35/98/45/573359845.db2.gz DEVTYYMBCJPJJM-RXMQYKEDSA-N -1 0 167.168 0.324 10 0 ACAERM COCC[C@H](COC)C(=O)[O-] 258311506 573359874 /nfs/dbraw/zinc/35/98/74/573359874.db2.gz XCZZZZGAVYKTIS-ZCFIWIBFSA-N -1 0 162.185 0.370 10 0 ACAERM CCc1ncc(O)c(C(=O)[O-])n1 107121494 573359884 /nfs/dbraw/zinc/35/98/84/573359884.db2.gz BLPFSWDUDOWKPT-UHFFFAOYSA-N -1 0 168.152 0.443 10 0 ACAERM O=C([O-])c1ccn([C@@H]2CCCOC2)n1 224899953 573359894 /nfs/dbraw/zinc/35/98/94/573359894.db2.gz QLBJTJQBSHPBCR-SSDOTTSWSA-N -1 0 196.206 0.933 10 0 ACAERM COC(=O)[C@H](CC(=O)[O-])NC(C)C 238799151 573359959 /nfs/dbraw/zinc/35/99/59/573359959.db2.gz HJJSGLHPXTUNAJ-LURJTMIESA-N -1 0 189.211 0.001 10 0 ACAERM CCOCc1snnc1C(=O)[O-] 258007713 573359978 /nfs/dbraw/zinc/35/99/78/573359978.db2.gz ZVVDOYRNBVHYCM-UHFFFAOYSA-N -1 0 188.208 0.773 10 0 ACAERM O=C([O-])C[C@H]1COC(C2CC2)=N1 258297889 573360011 /nfs/dbraw/zinc/36/00/11/573360011.db2.gz SIUGGTXEZCJDSB-LURJTMIESA-N -1 0 169.180 0.668 10 0 ACAERM COCC[C@@H](COC)C(=O)[O-] 258311505 573360203 /nfs/dbraw/zinc/36/02/03/573360203.db2.gz XCZZZZGAVYKTIS-LURJTMIESA-N -1 0 162.185 0.370 10 0 ACAERM COCCCc1noc(C(=O)[O-])n1 258007465 573360284 /nfs/dbraw/zinc/36/02/84/573360284.db2.gz MPMZOUUZEXURRV-UHFFFAOYSA-N -1 0 186.167 0.347 10 0 ACAERM O=C([O-])[C@H]1CCc2ccnn2C1 107120731 573360343 /nfs/dbraw/zinc/36/03/43/573360343.db2.gz ZCJUVCAKKRIODG-LURJTMIESA-N -1 0 166.180 0.530 10 0 ACAERM O=C([O-])c1ccn([C@H]2CCCOC2)n1 224899992 573360464 /nfs/dbraw/zinc/36/04/64/573360464.db2.gz QLBJTJQBSHPBCR-ZETCQYMHSA-N -1 0 196.206 0.933 10 0 ACAERM CC[S@@](=O)[C@@H](C)[C@@H](C)C(=O)[O-] 86309476 573360527 /nfs/dbraw/zinc/36/05/27/573360527.db2.gz IPDOCMPJYLYQGC-WWILAJSPSA-N -1 0 178.253 0.864 10 0 ACAERM CC(C)N1C=C(C(=O)[O-])CC1=O 107121856 573360572 /nfs/dbraw/zinc/36/05/72/573360572.db2.gz NXSVXHSRJFNMKF-UHFFFAOYSA-N -1 0 169.180 0.596 10 0 ACAERM O=C([O-])[C@@H]1CCc2nocc2C1 107121038 573360582 /nfs/dbraw/zinc/36/05/82/573360582.db2.gz JUCRVHSQCYTQNS-RXMQYKEDSA-N -1 0 167.164 0.864 10 0 ACAERM CC1=N[C@H](C(=O)[O-])[C@H](C2CC2)O1 258007712 573360638 /nfs/dbraw/zinc/36/06/38/573360638.db2.gz FEYMMLQDLXAAAV-BQBZGAKWSA-N -1 0 169.180 0.667 10 0 ACAERM O=C([O-])C1=NO[C@@H](C2CC2)C1 258637452 573360650 /nfs/dbraw/zinc/36/06/50/573360650.db2.gz YIRDFVFLBRSEAI-ZCFIWIBFSA-N -1 0 155.153 0.626 10 0 ACAERM O=C([O-])c1nc2c([nH]1)CCCC2 107120716 573360686 /nfs/dbraw/zinc/36/06/86/573360686.db2.gz IOEBZFIQMYKVJQ-UHFFFAOYSA-N -1 0 166.180 0.987 10 0 ACAERM CN(C)Cc1nnsc1C(=O)[O-] 258007640 573363019 /nfs/dbraw/zinc/36/30/19/573363019.db2.gz ZUTSFUUKMAWWEO-UHFFFAOYSA-N -1 0 187.224 0.298 10 0 ACAERM CCCN1C(=O)OC[C@@]1(C)C(=O)[O-] 258313317 573362921 /nfs/dbraw/zinc/36/29/21/573362921.db2.gz TYGMFZAJTWTVDW-QMMMGPOBSA-N -1 0 187.195 0.692 10 0 ACAERM O=C1C[C@]2(C(=O)[O-])CCCC[C@H]2N1 107129218 573363036 /nfs/dbraw/zinc/36/30/36/573363036.db2.gz RLMDDKLJTIBXGL-HZGVNTEJSA-N -1 0 183.207 0.520 10 0 ACAERM O=C([O-])[C@H]1CCCN1c1cn[nH]c1 107128062 573362735 /nfs/dbraw/zinc/36/27/35/573362735.db2.gz UGETXBXSCNHULD-SSDOTTSWSA-N -1 0 181.195 0.463 10 0 ACAERM O=C([O-])CCn1nnc(C2CC2)n1 258637899 573362326 /nfs/dbraw/zinc/36/23/26/573362326.db2.gz KCRZJBVDGUBLDC-UHFFFAOYSA-N -1 0 182.183 0.025 10 0 ACAERM C/C(=C/Cn1cccnc1=O)C(=O)[O-] 214745974 573362438 /nfs/dbraw/zinc/36/24/38/573362438.db2.gz CKPVCUULTHHMPB-CLTKARDFSA-N -1 0 194.190 0.274 10 0 ACAERM O=C1CC[C@@]2(C(=O)[O-])CCC[C@@H]2N1 107129249 573362526 /nfs/dbraw/zinc/36/25/26/573362526.db2.gz QGWCGWAMHHUYIG-RCOVLWMOSA-N -1 0 183.207 0.520 10 0 ACAERM Nc1ccn2nc(C(=O)[O-])cc2c1 107125708 573362549 /nfs/dbraw/zinc/36/25/49/573362549.db2.gz UNWUOOAHFCRSED-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM O=C1C[C@@]2(C(=O)[O-])CCCC[C@@H]2N1 107129221 573362579 /nfs/dbraw/zinc/36/25/79/573362579.db2.gz RLMDDKLJTIBXGL-RCOVLWMOSA-N -1 0 183.207 0.520 10 0 ACAERM CONCc1ccc(C(=O)[O-])o1 132984227 573362830 /nfs/dbraw/zinc/36/28/30/573362830.db2.gz KMABKCOEGMNZHZ-UHFFFAOYSA-N -1 0 171.152 0.629 10 0 ACAERM CCN1C[C@H](C(=O)[O-])C(F)(F)C1=O 214705263 573362835 /nfs/dbraw/zinc/36/28/35/573362835.db2.gz KOCMTQJYCDLPJJ-SCSAIBSYSA-N -1 0 193.149 0.185 10 0 ACAERM O=C1C[C@@H]2C[C@H](C(=O)[O-])CC[C@@H]2N1 107129208 573363860 /nfs/dbraw/zinc/36/38/60/573363860.db2.gz RXHRZLIRPDZLRX-VQVTYTSYSA-N -1 0 183.207 0.376 10 0 ACAERM Cc1cnc2c(C(=O)[O-])nnn2c1 107126143 573363875 /nfs/dbraw/zinc/36/38/75/573363875.db2.gz MIRBVKSHVVLHMZ-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM O=C1C[C@H]2C[C@H](C(=O)[O-])CC[C@H]2N1 107129211 573365305 /nfs/dbraw/zinc/36/53/05/573365305.db2.gz RXHRZLIRPDZLRX-FSDSQADBSA-N -1 0 183.207 0.376 10 0 ACAERM CCc1nnc2n1C[C@@H](C(=O)[O-])C2 107128042 573364515 /nfs/dbraw/zinc/36/45/15/573364515.db2.gz ZPMUPMRZXRJOBV-YFKPBYRVSA-N -1 0 181.195 0.097 10 0 ACAERM CCON[C@H](C)CCC(=O)[O-] 133041827 573364574 /nfs/dbraw/zinc/36/45/74/573364574.db2.gz CASNXGDJECJURT-ZCFIWIBFSA-N -1 0 161.201 0.781 10 0 ACAERM C=CC[S@@](=O)CCCC(=O)[O-] 167756236 573364664 /nfs/dbraw/zinc/36/46/64/573364664.db2.gz BZQSKKVTPJMJCH-NSHDSACASA-N -1 0 176.237 0.786 10 0 ACAERM C[C@H]1CC[C@@](O)(S(=O)(=O)[O-])C1 235575998 573364769 /nfs/dbraw/zinc/36/47/69/573364769.db2.gz KFWWDKVEQQMOEJ-NTSWFWBYSA-N -1 0 180.225 0.383 10 0 ACAERM Cn1cc2c(n1)C[C@@H](C(=O)[O-])CC2 107127365 573364806 /nfs/dbraw/zinc/36/48/06/573364806.db2.gz FDGSKPGCJUQLLO-LURJTMIESA-N -1 0 180.207 0.610 10 0 ACAERM CCc1ncc(OC)c(C(=O)[O-])n1 107128687 573364833 /nfs/dbraw/zinc/36/48/33/573364833.db2.gz ZYIOALPEJJQHBN-UHFFFAOYSA-N -1 0 182.179 0.746 10 0 ACAERM Nc1cc2c(cc1C(=O)[O-])NCC2 259429149 573364855 /nfs/dbraw/zinc/36/48/55/573364855.db2.gz NPRDBTAEKCUCDY-UHFFFAOYSA-N -1 0 178.191 0.935 10 0 ACAERM COc1cc(C(=O)[O-])cn2cnnc12 238361289 573365349 /nfs/dbraw/zinc/36/53/49/573365349.db2.gz QFVIJRDEXHZFOJ-UHFFFAOYSA-N -1 0 193.162 0.436 10 0 ACAERM CN(CC1CCC1)C(=O)/C=C\C(=O)[O-] 211950797 573365150 /nfs/dbraw/zinc/36/51/50/573365150.db2.gz WTKADPWNJHHMRK-WAYWQWQTSA-N -1 0 197.234 0.886 10 0 ACAERM C[C@@H](c1ccc[nH]1)S(=O)(=O)[O-] 78169788 573365158 /nfs/dbraw/zinc/36/51/58/573365158.db2.gz YRPBPCOWXASXMT-YFKPBYRVSA-N -1 0 175.209 0.964 10 0 ACAERM COc1cc(C(=O)[O-])ccc(=O)c1 238360527 573365170 /nfs/dbraw/zinc/36/51/70/573365170.db2.gz JTEVLGFYNHGSNF-UHFFFAOYSA-N -1 0 180.159 0.754 10 0 ACAERM C[C@]1(C(=O)[O-])CC(=O)NC12CC2 258637718 573367597 /nfs/dbraw/zinc/36/75/97/573367597.db2.gz YMFHCGQSMXYEMR-SSDOTTSWSA-N -1 0 169.180 0.130 10 0 ACAERM C[C@@H]1C(=O)N([C@@H](C)C(=O)[O-])C(=O)[C@@H]1C 117870951 573367688 /nfs/dbraw/zinc/36/76/88/573367688.db2.gz DUSZXRIQMCKSGT-JKUQZMGJSA-N -1 0 199.206 0.101 10 0 ACAERM C[C@@]1(C(=O)[O-])CC(=O)NC12CC2 258637723 573367774 /nfs/dbraw/zinc/36/77/74/573367774.db2.gz YMFHCGQSMXYEMR-ZETCQYMHSA-N -1 0 169.180 0.130 10 0 ACAERM CC(C)(C)[C@@H]1CN=C(C(=O)[O-])O1 258313192 573366946 /nfs/dbraw/zinc/36/69/46/573366946.db2.gz TWPMGUNPWNTKGN-YFKPBYRVSA-N -1 0 171.196 0.914 10 0 ACAERM S=CNC(=S)[S-] 117832424 573366966 /nfs/dbraw/zinc/36/69/66/573366966.db2.gz RVBFSYKOEFQJJY-UHFFFAOYSA-N -1 0 137.254 0.748 10 0 ACAERM COc1cc(C(=O)[O-])nc(N(C)C)c1 238369634 573367139 /nfs/dbraw/zinc/36/71/39/573367139.db2.gz ZAYLXCKLUSFMMV-UHFFFAOYSA-N -1 0 196.206 0.854 10 0 ACAERM C[C@H](CC(=O)c1cn(C)nn1)C(=O)[O-] 308563962 573367238 /nfs/dbraw/zinc/36/72/38/573367238.db2.gz GYGDCIJAEBYPCN-RXMQYKEDSA-N -1 0 197.194 0.109 10 0 ACAERM O=C([O-])CN(Cc1ncc[nH]1)C1CC1 308564885 573367327 /nfs/dbraw/zinc/36/73/27/573367327.db2.gz HGTZSNQRBIVXFY-UHFFFAOYSA-N -1 0 195.222 0.459 10 0 ACAERM CC[C@@H](CCCO)C(=O)[O-] 78160959 573367435 /nfs/dbraw/zinc/36/74/35/573367435.db2.gz YRCGEXZERNXCNP-LURJTMIESA-N -1 0 146.186 0.870 10 0 ACAERM CCCCc1noc(=NN)[n-]1 86323889 573367649 /nfs/dbraw/zinc/36/76/49/573367649.db2.gz RQKAXTNXPDABLC-UHFFFAOYSA-N -1 0 156.189 0.698 10 0 ACAERM C[C@H](CC(=O)[O-])N1CCN(C)C1=O 107131679 573368234 /nfs/dbraw/zinc/36/82/34/573368234.db2.gz DFFLYEZTYYLSNN-ZCFIWIBFSA-N -1 0 186.211 0.217 10 0 ACAERM Nc1ccccc1N1CC(=O)N=C1[O-] 107134903 573367890 /nfs/dbraw/zinc/36/78/90/573367890.db2.gz MZMKHHCVGISYJN-UHFFFAOYSA-N -1 0 191.190 0.325 10 0 ACAERM Nc1c(O)c(C(=O)[O-])cc(F)c1F 107133746 573368134 /nfs/dbraw/zinc/36/81/34/573368134.db2.gz KQUKMIGZSUVOPA-UHFFFAOYSA-N -1 0 189.117 0.951 10 0 ACAERM Cc1nc([C@](C)(F)CC(=O)[O-])n[nH]1 107132470 573371613 /nfs/dbraw/zinc/37/16/13/573371613.db2.gz ZTIHXRPXJVKSGV-SSDOTTSWSA-N -1 0 187.174 0.773 10 0 ACAERM CSC[C@@H]1COC(=O)[C@H]1C(=O)[O-] 238371976 573373089 /nfs/dbraw/zinc/37/30/89/573373089.db2.gz KVDRXRZLGFVNTE-CRCLSJGQSA-N -1 0 190.220 0.223 10 0 ACAERM O=C([O-])COCC[C@@H]1CCCO1 126138263 573371682 /nfs/dbraw/zinc/37/16/82/573371682.db2.gz QGICATXUZXYXLC-ZETCQYMHSA-N -1 0 174.196 0.657 10 0 ACAERM C[C@@H]1C(=O)N([C@@H](C)C(=O)[O-])C(=O)[C@H]1C 117870952 573371688 /nfs/dbraw/zinc/37/16/88/573371688.db2.gz DUSZXRIQMCKSGT-ZLUOBGJFSA-N -1 0 199.206 0.101 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCC[C@@H]1O 86338105 573371694 /nfs/dbraw/zinc/37/16/94/573371694.db2.gz CLOHGEMHJFWEKL-XVMARJQXSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H](O)CC1(C(=O)[O-])CCOCC1 86341157 573372060 /nfs/dbraw/zinc/37/20/60/573372060.db2.gz LPUKEFNDNNKYKR-SSDOTTSWSA-N -1 0 188.223 0.639 10 0 ACAERM CCOC[C@H](O)CC(C)(C)C(=O)[O-] 86339386 573372088 /nfs/dbraw/zinc/37/20/88/573372088.db2.gz VWVMJOLXOMUIRB-SSDOTTSWSA-N -1 0 190.239 0.885 10 0 ACAERM CC[C@@H]1COC[C@H]1[C@H](O)C(=O)[O-] 687983828 573372403 /nfs/dbraw/zinc/37/24/03/573372403.db2.gz DLZNQOIQQLQYHB-QYNIQEEDSA-N -1 0 174.196 0.105 10 0 ACAERM NOCc1ccc(F)cc1C(=O)[O-] 258016572 573372476 /nfs/dbraw/zinc/37/24/76/573372476.db2.gz HTCPRLSYJUWSGL-UHFFFAOYSA-N -1 0 185.154 0.914 10 0 ACAERM CCOC[C@H](O)C[C@H](C)C(=O)[O-] 86338148 573372536 /nfs/dbraw/zinc/37/25/36/573372536.db2.gz HQRPUNGZEITJDH-NKWVEPMBSA-N -1 0 176.212 0.495 10 0 ACAERM CCn1nc(N)cc1C(=O)[S-] 258016093 573372722 /nfs/dbraw/zinc/37/27/22/573372722.db2.gz BKJGMQXTTRHSAD-UHFFFAOYSA-N -1 0 171.225 0.555 10 0 ACAERM C[C@@H](O)C[C@@]1(C(=O)[O-])CCOC1 86340880 573372762 /nfs/dbraw/zinc/37/27/62/573372762.db2.gz GDQSPMUPOCNCMA-SVRRBLITSA-N -1 0 174.196 0.249 10 0 ACAERM CSC[C@@H]1COC(=O)[C@@H]1C(=O)[O-] 238371935 573372829 /nfs/dbraw/zinc/37/28/29/573372829.db2.gz KVDRXRZLGFVNTE-WHFBIAKZSA-N -1 0 190.220 0.223 10 0 ACAERM O=C([O-])[C@@]1([C@H]2CCOC2)CCOC1 86340897 573373028 /nfs/dbraw/zinc/37/30/28/573373028.db2.gz CTHRVWLUODHKHC-CBAPKCEASA-N -1 0 186.207 0.514 10 0 ACAERM CCC[C@H](CCO)C(=O)[O-] 86339029 573373051 /nfs/dbraw/zinc/37/30/51/573373051.db2.gz FHVOOVXMQQSWHV-ZCFIWIBFSA-N -1 0 146.186 0.870 10 0 ACAERM CCCNC(=O)c1cc(=O)[nH][n-]1 74703758 573373925 /nfs/dbraw/zinc/37/39/25/573373925.db2.gz ZYMQNZLXOFSNSQ-UHFFFAOYSA-N -1 0 169.184 0.255 10 0 ACAERM CC(C)NC(=O)c1cc(=O)[nH][n-]1 74703761 573373571 /nfs/dbraw/zinc/37/35/71/573373571.db2.gz WDQXXBSVGPARFB-UHFFFAOYSA-N -1 0 169.184 0.254 10 0 ACAERM CC(C)(C)n1cnc(=O)c(C(=O)[O-])c1 258014013 573373587 /nfs/dbraw/zinc/37/35/87/573373587.db2.gz XYIRDSNFBUANPB-UHFFFAOYSA-N -1 0 196.206 0.697 10 0 ACAERM C[C@@H]1CC[C@H](NC(=O)C(=O)[O-])[C@@H]1C 83046244 573373751 /nfs/dbraw/zinc/37/37/51/573373751.db2.gz AVHFPZOGRKIEDZ-QYNIQEEDSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)CNC(=O)c1cc(=O)[nH][n-]1 74703773 573373766 /nfs/dbraw/zinc/37/37/66/573373766.db2.gz PXLQTRBVDBOTBR-UHFFFAOYSA-N -1 0 183.211 0.501 10 0 ACAERM Nc1c(C(=O)[O-])[nH]c2c1C(=O)CCC2 107137233 573373817 /nfs/dbraw/zinc/37/38/17/573373817.db2.gz DEBPNWOPARVGJN-UHFFFAOYSA-N -1 0 194.190 0.814 10 0 ACAERM CCCCN(C)C(=O)c1cc(=O)[nH][n-]1 74704034 573373885 /nfs/dbraw/zinc/37/38/85/573373885.db2.gz HZVXJBFGOOJVRQ-UHFFFAOYSA-N -1 0 197.238 0.987 10 0 ACAERM O=C([O-])/C=C\[C@@H]1CCCS1(=O)=O 258327891 573374026 /nfs/dbraw/zinc/37/40/26/573374026.db2.gz WVRTZDCHDMKCCG-SYDCGGLASA-N -1 0 190.220 0.204 10 0 ACAERM CC/C=C\C(=O)N(C)[C@H](C)C(=O)[O-] 308376607 573374031 /nfs/dbraw/zinc/37/40/31/573374031.db2.gz SPGGQOIHIRKORP-KXTMECRCSA-N -1 0 185.223 0.884 10 0 ACAERM Nc1c(C(=O)[O-])cnn1C1CCC1 258016158 573374047 /nfs/dbraw/zinc/37/40/47/573374047.db2.gz POLGDGBGHXPRGB-UHFFFAOYSA-N -1 0 181.195 0.889 10 0 ACAERM COC(=O)c1occc1CC(=O)[O-] 259610232 573374617 /nfs/dbraw/zinc/37/46/17/573374617.db2.gz DUMNOYJNISCVLZ-UHFFFAOYSA-N -1 0 184.147 0.693 10 0 ACAERM CCN1C(=O)OC[C@]1(C)C(=O)[O-] 258328169 573374642 /nfs/dbraw/zinc/37/46/42/573374642.db2.gz UTEPDCDNCMOOHS-SSDOTTSWSA-N -1 0 173.168 0.302 10 0 ACAERM CC(C)(C)NC(=O)c1cc(=O)[nH][n-]1 74704021 573374653 /nfs/dbraw/zinc/37/46/53/573374653.db2.gz KKTAHSPIPJRPDT-UHFFFAOYSA-N -1 0 183.211 0.644 10 0 ACAERM CC[C@@H]1COC[C@@H]1[C@@H](O)C(=O)[O-] 687983803 573374670 /nfs/dbraw/zinc/37/46/70/573374670.db2.gz DLZNQOIQQLQYHB-DSYKOEDSSA-N -1 0 174.196 0.105 10 0 ACAERM CC[C@@H]1COC[C@H]1[C@@H](O)C(=O)[O-] 687983824 573374694 /nfs/dbraw/zinc/37/46/94/573374694.db2.gz DLZNQOIQQLQYHB-FSDSQADBSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1CC[C@@H](NC(=O)C(=O)[O-])[C@@H]1C 83046248 573375024 /nfs/dbraw/zinc/37/50/24/573375024.db2.gz AVHFPZOGRKIEDZ-FSDSQADBSA-N -1 0 185.223 0.622 10 0 ACAERM O=C(c1cc(=O)[nH][n-]1)N1CCCCC1 74703793 573375028 /nfs/dbraw/zinc/37/50/28/573375028.db2.gz UFHQWNDTCLDMJT-UHFFFAOYSA-N -1 0 195.222 0.741 10 0 ACAERM CC(C)c1nnc2n1C[C@H](C(=O)[O-])C2 107138225 573375039 /nfs/dbraw/zinc/37/50/39/573375039.db2.gz NNMWGDPVVOBKCB-ZCFIWIBFSA-N -1 0 195.222 0.658 10 0 ACAERM O=C([O-])[C@H]1CCCN(c2cn[nH]c2)C1 107138338 573375076 /nfs/dbraw/zinc/37/50/76/573375076.db2.gz OQVVBXGMCIWZQD-ZETCQYMHSA-N -1 0 195.222 0.711 10 0 ACAERM CCOc1cnc(CCC(=O)[O-])nc1 258332994 573375125 /nfs/dbraw/zinc/37/51/25/573375125.db2.gz DUWLDFREPGHYMS-UHFFFAOYSA-N -1 0 196.206 0.893 10 0 ACAERM COC(=O)C1=CC(O)C([O-])=N1 238372143 573375186 /nfs/dbraw/zinc/37/51/86/573375186.db2.gz GKPQMNXPDGJZJI-UHFFFAOYSA-N -1 0 157.125 0.213 10 0 ACAERM C[C@H](O)CC1(C(=O)[O-])CC1 86350342 573375203 /nfs/dbraw/zinc/37/52/03/573375203.db2.gz COCUGRLQXQPFEK-YFKPBYRVSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@]1(C(=O)[O-])COC(=O)N1C1CC1 258330500 573375217 /nfs/dbraw/zinc/37/52/17/573375217.db2.gz UXEJTAWNLNQBPY-QMMMGPOBSA-N -1 0 185.179 0.444 10 0 ACAERM O=C1CC[C@]2(C(=O)[O-])CCCC[C@H]2N1 107140071 573376522 /nfs/dbraw/zinc/37/65/22/573376522.db2.gz GBIGNYGWMRQHSO-GMSGAONNSA-N -1 0 197.234 0.910 10 0 ACAERM O=C([O-])C1CCN(c2cc[nH]n2)CC1 107138335 573375388 /nfs/dbraw/zinc/37/53/88/573375388.db2.gz UIIQYOKVHANVTK-UHFFFAOYSA-N -1 0 195.222 0.711 10 0 ACAERM O=C([O-])[C@H]1CCN(c2cncnc2)C1 107136392 573375506 /nfs/dbraw/zinc/37/55/06/573375506.db2.gz JZHBMUAEGOWQSF-ZETCQYMHSA-N -1 0 193.206 0.388 10 0 ACAERM O=C([O-])[C@@H]1CCN(c2cncnc2)C1 107136395 573375559 /nfs/dbraw/zinc/37/55/59/573375559.db2.gz JZHBMUAEGOWQSF-SSDOTTSWSA-N -1 0 193.206 0.388 10 0 ACAERM CC(C)c1nnc2n1C[C@@H](C(=O)[O-])C2 107138228 573375611 /nfs/dbraw/zinc/37/56/11/573375611.db2.gz NNMWGDPVVOBKCB-LURJTMIESA-N -1 0 195.222 0.658 10 0 ACAERM C[C@@H](O)CC1(C(=O)[O-])CC1 86350343 573375660 /nfs/dbraw/zinc/37/56/60/573375660.db2.gz COCUGRLQXQPFEK-RXMQYKEDSA-N -1 0 144.170 0.622 10 0 ACAERM O=C([O-])/C=C/C(=O)NCCC(F)F 308375701 573375742 /nfs/dbraw/zinc/37/57/42/573375742.db2.gz NMCUWHZABBAUHY-OWOJBTEDSA-N -1 0 193.149 0.399 10 0 ACAERM O=C([O-])C1(CCOCCO)CC1 86350516 573375811 /nfs/dbraw/zinc/37/58/11/573375811.db2.gz OWKLYGVGRSMCOU-UHFFFAOYSA-N -1 0 174.196 0.250 10 0 ACAERM O=C1CC[C@@]2(C(=O)[O-])CCCC[C@H]2N1 107140067 573375887 /nfs/dbraw/zinc/37/58/87/573375887.db2.gz GBIGNYGWMRQHSO-XCBNKYQSSA-N -1 0 197.234 0.910 10 0 ACAERM O=C([O-])[C@@H]1CCCN(c2cn[nH]c2)C1 107138341 573375902 /nfs/dbraw/zinc/37/59/02/573375902.db2.gz OQVVBXGMCIWZQD-SSDOTTSWSA-N -1 0 195.222 0.711 10 0 ACAERM COC(=O)c1cc(=O)c(F)c[n-]1 238371982 573375941 /nfs/dbraw/zinc/37/59/41/573375941.db2.gz IBFSEQSVNWEUSH-UHFFFAOYSA-N -1 0 171.127 0.713 10 0 ACAERM O=C([O-])[C@H]1CCCN(c2cc[nH]n2)C1 107138345 573376032 /nfs/dbraw/zinc/37/60/32/573376032.db2.gz ZRFPLVRFIPVFMA-ZETCQYMHSA-N -1 0 195.222 0.711 10 0 ACAERM O=C(c1cc(=O)[nH][n-]1)N1CCCC1 74703788 573376055 /nfs/dbraw/zinc/37/60/55/573376055.db2.gz JVLNZWWGYXDMKZ-UHFFFAOYSA-N -1 0 181.195 0.351 10 0 ACAERM Cc1nccn1CCOCC(=O)[O-] 126144943 573376115 /nfs/dbraw/zinc/37/61/15/573376115.db2.gz SHGHPZJZHBMSHQ-UHFFFAOYSA-N -1 0 184.195 0.293 10 0 ACAERM CC[C@@H](C)NC(=O)c1cc(=O)[nH][n-]1 74703776 573376143 /nfs/dbraw/zinc/37/61/43/573376143.db2.gz NRMFLYUJBBXMHW-RXMQYKEDSA-N -1 0 183.211 0.644 10 0 ACAERM CC(C)NC(=O)c1[nH]ncc1C(=O)[O-] 258018873 573376151 /nfs/dbraw/zinc/37/61/51/573376151.db2.gz BPGHCBWUTIHLOH-UHFFFAOYSA-N -1 0 197.194 0.246 10 0 ACAERM Cn1c(=O)oc2cccc(C(=O)[O-])c21 107136207 573376188 /nfs/dbraw/zinc/37/61/88/573376188.db2.gz XNAMUEXOITXVQN-UHFFFAOYSA-N -1 0 193.158 0.830 10 0 ACAERM COc1[nH]c(C)cc(=O)c1C(=O)[O-] 238371969 573376217 /nfs/dbraw/zinc/37/62/17/573376217.db2.gz GHZPDKQZHWZPQK-UHFFFAOYSA-N -1 0 183.163 0.802 10 0 ACAERM O=C([O-])C1(Cc2ncccn2)CC1 86350493 573376283 /nfs/dbraw/zinc/37/62/83/573376283.db2.gz QWDYANFRWCHENO-UHFFFAOYSA-N -1 0 178.191 0.884 10 0 ACAERM Cn1ncc2c1CC[C@@H](CC(=O)[O-])C2 107137296 573376341 /nfs/dbraw/zinc/37/63/41/573376341.db2.gz KQXZZRCJAPALCI-SSDOTTSWSA-N -1 0 194.234 1.000 10 0 ACAERM C[C@]1(C(=O)[O-])COC(=O)N1C1CC1 258330499 573376451 /nfs/dbraw/zinc/37/64/51/573376451.db2.gz UXEJTAWNLNQBPY-MRVPVSSYSA-N -1 0 185.179 0.444 10 0 ACAERM O=C1CC[C@]2(C(=O)[O-])CCCC[C@@H]2N1 107140075 573376497 /nfs/dbraw/zinc/37/64/97/573376497.db2.gz GBIGNYGWMRQHSO-OIBJUYFYSA-N -1 0 197.234 0.910 10 0 ACAERM CC(C)(C)[C@@H](CC(=O)[O-])n1cnnn1 129670776 573376715 /nfs/dbraw/zinc/37/67/15/573376715.db2.gz URDMEHOANOGWGY-ZCFIWIBFSA-N -1 0 198.226 0.735 10 0 ACAERM CC/C=C\C(=O)N(C)[C@@H](C)C(=O)[O-] 308376608 573376857 /nfs/dbraw/zinc/37/68/57/573376857.db2.gz SPGGQOIHIRKORP-RBSILHGTSA-N -1 0 185.223 0.884 10 0 ACAERM COc1cc([O-])c2occ(O)c2c1 238372411 573377855 /nfs/dbraw/zinc/37/78/55/573377855.db2.gz QHUFVEAPPLFUSX-UHFFFAOYSA-N -1 0 180.159 0.976 10 0 ACAERM C/C=C\CCn1c([O-])cc(=O)[nH]c1=O 308376803 573377023 /nfs/dbraw/zinc/37/70/23/573377023.db2.gz NTZHQEIXHIIDDM-IHWYPQMZSA-N -1 0 196.206 0.421 10 0 ACAERM CC[C@H](NOCCOC)C(=O)[O-] 133149374 573377048 /nfs/dbraw/zinc/37/70/48/573377048.db2.gz YZQIYQIUJILEOR-LURJTMIESA-N -1 0 177.200 0.017 10 0 ACAERM O=C([N-]OCC(F)(F)F)C1COC1 308374874 573377096 /nfs/dbraw/zinc/37/70/96/573377096.db2.gz MSIATMLCGDXBBY-UHFFFAOYSA-N -1 0 199.128 0.243 10 0 ACAERM CO[C@H](CC(=O)[O-])C1CC1 107157110 573377275 /nfs/dbraw/zinc/37/72/75/573377275.db2.gz FUFJVRUCYBOPHF-ZCFIWIBFSA-N -1 0 144.170 0.886 10 0 ACAERM CCN(CC)C(=O)c1cc(=O)[nH][n-]1 74704004 573377415 /nfs/dbraw/zinc/37/74/15/573377415.db2.gz VFOMJWMWXUJZOW-UHFFFAOYSA-N -1 0 183.211 0.597 10 0 ACAERM CC(C)CCNC(=O)c1cc(=O)[nH][n-]1 74704029 573377518 /nfs/dbraw/zinc/37/75/18/573377518.db2.gz WMQIWNNCDHSUJX-UHFFFAOYSA-N -1 0 197.238 0.891 10 0 ACAERM O=C([O-])c1ccnc2c1OCC2 258493157 573377679 /nfs/dbraw/zinc/37/76/79/573377679.db2.gz KKPBHGGTSQIISQ-UHFFFAOYSA-N -1 0 165.148 0.715 10 0 ACAERM CC[C@H](C)NC(=O)c1cc(=O)[nH][n-]1 74703785 573377738 /nfs/dbraw/zinc/37/77/38/573377738.db2.gz NRMFLYUJBBXMHW-YFKPBYRVSA-N -1 0 183.211 0.644 10 0 ACAERM O=C([O-])C[C@@H]1CC12COC2 107156864 573377939 /nfs/dbraw/zinc/37/79/39/573377939.db2.gz ABQQEBMQXSFQRV-RXMQYKEDSA-N -1 0 142.154 0.498 10 0 ACAERM Cc1cc(C(=O)[O-])c(N)[nH]1 107156511 573377952 /nfs/dbraw/zinc/37/79/52/573377952.db2.gz AHBBJEZFSMEXNB-UHFFFAOYSA-N -1 0 140.142 0.604 10 0 ACAERM O=C([O-])C[C@H]1CC12COC2 107156862 573378100 /nfs/dbraw/zinc/37/81/00/573378100.db2.gz ABQQEBMQXSFQRV-YFKPBYRVSA-N -1 0 142.154 0.498 10 0 ACAERM CC[C@@H]1COC[C@@H]1[C@H](O)C(=O)[O-] 687983849 573378165 /nfs/dbraw/zinc/37/81/65/573378165.db2.gz DLZNQOIQQLQYHB-VQVTYTSYSA-N -1 0 174.196 0.105 10 0 ACAERM CCN1C(=O)OC[C@@]1(C)C(=O)[O-] 258328170 573378245 /nfs/dbraw/zinc/37/82/45/573378245.db2.gz UTEPDCDNCMOOHS-ZETCQYMHSA-N -1 0 173.168 0.302 10 0 ACAERM COC(=O)C1(C(=O)[O-])[C@@H](C)[C@@H]1C 238372572 573378251 /nfs/dbraw/zinc/37/82/51/573378251.db2.gz CRLUIIFLQKFSHN-WHFBIAKZSA-N -1 0 172.180 0.516 10 0 ACAERM O=C([O-])COCCCn1ccnc1 126144681 573378334 /nfs/dbraw/zinc/37/83/34/573378334.db2.gz XRIWNFAMTPQGNS-UHFFFAOYSA-N -1 0 184.195 0.374 10 0 ACAERM CC12COC(CC(=O)[O-])(OC1)OC2 259430775 573378470 /nfs/dbraw/zinc/37/84/70/573378470.db2.gz JEATYGCAEXVBJQ-UHFFFAOYSA-N -1 0 188.179 0.198 10 0 ACAERM CO[C@H]1OCCC[C@H]1C(=O)[O-] 238373630 573380488 /nfs/dbraw/zinc/38/04/88/573380488.db2.gz QAJXYABBNHCBIH-FSPLSTOPSA-N -1 0 160.169 0.470 10 0 ACAERM O=C([O-])c1c[nH]c2scnc2c1=O 118062932 573381347 /nfs/dbraw/zinc/38/13/47/573381347.db2.gz IBFGMVZYDUYNTC-UHFFFAOYSA-N -1 0 196.187 0.683 10 0 ACAERM COCCONC(=O)C[C@@H]1C[C@H]1C 308378219 573381498 /nfs/dbraw/zinc/38/14/98/573381498.db2.gz TXACEUXRYSJCBD-SFYZADRCSA-N -1 0 187.239 0.727 10 0 ACAERM CO[C@@H]1C=C[C@H](CC(=O)[O-])CO1 238374726 573381527 /nfs/dbraw/zinc/38/15/27/573381527.db2.gz GTUDFXMNFRNOIZ-SVRRBLITSA-N -1 0 172.180 0.636 10 0 ACAERM CSCC[C@@H]1OC(=O)[N-]C1=O 118042756 573381574 /nfs/dbraw/zinc/38/15/74/573381574.db2.gz YAFPYSRADZDBFU-BYPYZUCNSA-N -1 0 175.209 0.375 10 0 ACAERM O=C([O-])C[C@H]1C[C@]12CCOC2 107158589 573382790 /nfs/dbraw/zinc/38/27/90/573382790.db2.gz PXDCUJALMILOSQ-XPUUQOCRSA-N -1 0 156.181 0.888 10 0 ACAERM C[C@H](CN1C[C@@H](F)[C@H](F)C1)C(=O)[O-] 714686580 573385166 /nfs/dbraw/zinc/38/51/66/573385166.db2.gz HFJPBZXTKLKJEQ-FSDSQADBSA-N -1 0 193.193 0.699 10 0 ACAERM O=C([O-])CCNOCC(F)(F)F 133186697 573385252 /nfs/dbraw/zinc/38/52/52/573385252.db2.gz ZYCFZBURUPHBGQ-UHFFFAOYSA-N -1 0 187.117 0.545 10 0 ACAERM O=C([O-])C[C@H]1C[C@@]12CCOC2 107158593 573384843 /nfs/dbraw/zinc/38/48/43/573384843.db2.gz PXDCUJALMILOSQ-POYBYMJQSA-N -1 0 156.181 0.888 10 0 ACAERM CCN(CC)C(=O)c1nn(C)c(=O)[n-]1 74750948 573384888 /nfs/dbraw/zinc/38/48/88/573384888.db2.gz FJUNOXKCYFKNLW-UHFFFAOYSA-N -1 0 198.226 0.003 10 0 ACAERM Cc1cc(C(=O)[O-])c(N)n1C 107158045 573384982 /nfs/dbraw/zinc/38/49/82/573384982.db2.gz YLVMYANPYOGCAP-UHFFFAOYSA-N -1 0 154.169 0.614 10 0 ACAERM CO[C@H](C(=O)[O-])C(F)(F)F 107159172 573385281 /nfs/dbraw/zinc/38/52/81/573385281.db2.gz WQZLHGKPMFDLSG-UWTATZPHSA-N -1 0 158.075 0.648 10 0 ACAERM C[C@H](CN1C[C@H](F)[C@@H](F)C1)C(=O)[O-] 714686594 573386861 /nfs/dbraw/zinc/38/68/61/573386861.db2.gz HFJPBZXTKLKJEQ-VQVTYTSYSA-N -1 0 193.193 0.699 10 0 ACAERM C/C=C\CCn1c(=O)cc([O-])[nH]c1=O 308371948 573386690 /nfs/dbraw/zinc/38/66/90/573386690.db2.gz DZTYODRDMWWLDP-IHWYPQMZSA-N -1 0 196.206 0.621 10 0 ACAERM CC(C)Nc1nnc(N)cc1C(=O)[O-] 259435003 573387609 /nfs/dbraw/zinc/38/76/09/573387609.db2.gz KOHLUKIOKWOHJH-UHFFFAOYSA-N -1 0 196.210 0.577 10 0 ACAERM CCNc1nnc(OC)cc1C(=O)[O-] 259435090 573387130 /nfs/dbraw/zinc/38/71/30/573387130.db2.gz KQDBUKAQBXYRPR-UHFFFAOYSA-N -1 0 197.194 0.615 10 0 ACAERM COc1n[nH]c2ccccc2c1=O 238376619 573387496 /nfs/dbraw/zinc/38/74/96/573387496.db2.gz QAWQSXAKRDKHDY-UHFFFAOYSA-N -1 0 176.175 0.932 10 0 ACAERM CCCc1cncn1CC(=O)[O-] 258643274 573388099 /nfs/dbraw/zinc/38/80/99/573388099.db2.gz SGFXRSZHDFPDME-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM Cc1cccnc1NCC(=O)[O-] 107161023 573387919 /nfs/dbraw/zinc/38/79/19/573387919.db2.gz LXGMJDSSBPVIFW-UHFFFAOYSA-N -1 0 166.180 0.887 10 0 ACAERM Cc1ncnnc1CCC(=O)[O-] 107161421 573388009 /nfs/dbraw/zinc/38/80/09/573388009.db2.gz VIDWLDIRSSJQOE-UHFFFAOYSA-N -1 0 167.168 0.197 10 0 ACAERM CO[C@@H](C(=O)[O-])c1ccccn1 107161387 573388306 /nfs/dbraw/zinc/38/83/06/573388306.db2.gz OVQNMFZLJNLBQX-SSDOTTSWSA-N -1 0 167.164 0.854 10 0 ACAERM COc1cc(N)cc([C@H](O)C(=O)[O-])c1 238377221 573388344 /nfs/dbraw/zinc/38/83/44/573388344.db2.gz UHJKPDGPRYNBCI-QMMMGPOBSA-N -1 0 197.190 0.395 10 0 ACAERM COCc1cnc(C(=O)[O-])s1 258013416 573389622 /nfs/dbraw/zinc/38/96/22/573389622.db2.gz CTUGFKKOWVHEAM-UHFFFAOYSA-N -1 0 173.193 0.988 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](O)[C@H](F)C1 118248313 573389625 /nfs/dbraw/zinc/38/96/25/573389625.db2.gz RXCJRJYNJDTAAW-HSUXUTPPSA-N -1 0 162.160 0.570 10 0 ACAERM O=C([O-])Cc1c[nH]nc1C1CC1 107161027 573389642 /nfs/dbraw/zinc/38/96/42/573389642.db2.gz VXLBAERGJNLWLT-UHFFFAOYSA-N -1 0 166.180 0.914 10 0 ACAERM Cc1cc(NN)ccc1C(=O)[O-] 118231146 573389744 /nfs/dbraw/zinc/38/97/44/573389744.db2.gz LDCDGVXIHRGPTQ-UHFFFAOYSA-N -1 0 166.180 0.979 10 0 ACAERM C=CCC(=O)N1CC([C@@H](C)C(=O)[O-])C1 129937526 573389758 /nfs/dbraw/zinc/38/97/58/573389758.db2.gz YMIOZPNVBXIACV-SSDOTTSWSA-N -1 0 197.234 0.742 10 0 ACAERM C[C@H](Cc1cncnn1)C(=O)[O-] 107161405 573389839 /nfs/dbraw/zinc/38/98/39/573389839.db2.gz FKGNQXVHCAVLJR-RXMQYKEDSA-N -1 0 167.168 0.135 10 0 ACAERM CO[C@H](C(=O)[O-])c1ccccn1 107161386 573390916 /nfs/dbraw/zinc/39/09/16/573390916.db2.gz OVQNMFZLJNLBQX-ZETCQYMHSA-N -1 0 167.164 0.854 10 0 ACAERM COc1cccc(N)c1[C@@H](O)C(=O)[O-] 238378415 573391073 /nfs/dbraw/zinc/39/10/73/573391073.db2.gz JBOHFMVFRAOEIP-MRVPVSSYSA-N -1 0 197.190 0.395 10 0 ACAERM COc1cc(C(=O)[O-])c(CO)cc1O 258012666 573391116 /nfs/dbraw/zinc/39/11/16/573391116.db2.gz HHRQDOGGKDXZEI-UHFFFAOYSA-N -1 0 198.174 0.591 10 0 ACAERM CO[C@H](C(=O)[O-])c1cccnc1 107161390 573391286 /nfs/dbraw/zinc/39/12/86/573391286.db2.gz JTPVPRMAGPGDSY-ZETCQYMHSA-N -1 0 167.164 0.854 10 0 ACAERM CNc1ncc(C(=O)[O-])nc1C 107161399 573391348 /nfs/dbraw/zinc/39/13/48/573391348.db2.gz ISJSQFBMEUBAJB-UHFFFAOYSA-N -1 0 167.168 0.525 10 0 ACAERM Cc1cc(CC(=O)C(=O)[O-])cnc1N 118208441 573391443 /nfs/dbraw/zinc/39/14/43/573391443.db2.gz SBRIHHWEHABXTR-UHFFFAOYSA-N -1 0 194.190 0.168 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])C[C@@H]1O 118189951 573391666 /nfs/dbraw/zinc/39/16/66/573391666.db2.gz LBXGBQDKZKMWJO-PBXRRBTRSA-N -1 0 144.170 0.478 10 0 ACAERM CCC(=O)N1CC([C@H](C)C(=O)[O-])C1 129951671 573391800 /nfs/dbraw/zinc/39/18/00/573391800.db2.gz JVARWSUDJPTGQK-LURJTMIESA-N -1 0 185.223 0.576 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)c1ncnn1C 235584267 573392010 /nfs/dbraw/zinc/39/20/10/573392010.db2.gz ZOLBHOPTLAVPPP-PHDIDXHHSA-N -1 0 183.211 0.639 10 0 ACAERM CCc1ccc2nc(C(=O)[O-])cn2n1 258643177 573393550 /nfs/dbraw/zinc/39/35/50/573393550.db2.gz SEOQFOBWAQDXHK-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM CN(C)C(=O)Cc1occc1C(=O)[O-] 308570192 573393017 /nfs/dbraw/zinc/39/30/17/573393017.db2.gz DLWHUDJOMLFJNT-UHFFFAOYSA-N -1 0 197.190 0.609 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)c1nc[nH]n1 235584221 573393105 /nfs/dbraw/zinc/39/31/05/573393105.db2.gz AKMKDLRMOMWDBZ-RFZPGFLSSA-N -1 0 169.184 0.629 10 0 ACAERM C[C@H](Cc1nnns1)C(=O)[O-] 259439115 573393227 /nfs/dbraw/zinc/39/32/27/573393227.db2.gz MDUSLCPKBJMNJQ-GSVOUGTGSA-N -1 0 173.197 0.196 10 0 ACAERM C[C@@H](CC(=O)c1cn(C)cn1)C(=O)[O-] 308570295 573393304 /nfs/dbraw/zinc/39/33/04/573393304.db2.gz JWSOULUHGQCFCG-LURJTMIESA-N -1 0 196.206 0.714 10 0 ACAERM Cc1nnc(CC(C)(C)C(=O)[O-])n1C 689809571 573393350 /nfs/dbraw/zinc/39/33/50/573393350.db2.gz HAVDQBQWBWZWFS-UHFFFAOYSA-N -1 0 197.238 0.777 10 0 ACAERM Cn1cc(CC(=O)[O-])c(C2CC2)n1 107168366 573393393 /nfs/dbraw/zinc/39/33/93/573393393.db2.gz KZKMNJTWLNSQOY-UHFFFAOYSA-N -1 0 180.207 0.925 10 0 ACAERM CC[C@H](C(=O)[O-])N1C[C@H](F)[C@@H](F)C1 714686703 573393443 /nfs/dbraw/zinc/39/34/43/573393443.db2.gz HQPSKRWKGQDKRI-LYFYHCNISA-N -1 0 193.193 0.841 10 0 ACAERM O=C([O-])Cc1ccc2ncnn2c1 107165432 573395089 /nfs/dbraw/zinc/39/50/89/573395089.db2.gz WRBYRBITJJPHIB-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM COc1c(CC(=O)[O-])ccccc1=O 238378396 573394185 /nfs/dbraw/zinc/39/41/85/573394185.db2.gz HQUMBAQFLGGAHQ-UHFFFAOYSA-N -1 0 194.186 0.683 10 0 ACAERM Cc1nc([C@@H](C)N)oc1C(=O)[O-] 238379381 573394222 /nfs/dbraw/zinc/39/42/22/573394222.db2.gz AXLJLBKKSLCSIX-GSVOUGTGSA-N -1 0 170.168 0.701 10 0 ACAERM CC[C@@H](C(=O)[O-])N1C[C@H](F)[C@H](F)C1 714686711 573394255 /nfs/dbraw/zinc/39/42/55/573394255.db2.gz HQPSKRWKGQDKRI-XVMARJQXSA-N -1 0 193.193 0.841 10 0 ACAERM C[C@@H](N)c1nc(/C=C/C(=O)[O-])co1 238379196 573394378 /nfs/dbraw/zinc/39/43/78/573394378.db2.gz HYAHHDGPRFFSNH-WVSAJJKCSA-N -1 0 182.179 0.792 10 0 ACAERM Cc1nnc([C@H](C)[C@@H](C)C(=O)[O-])n1C 235584285 573394651 /nfs/dbraw/zinc/39/46/51/573394651.db2.gz GWDSTZOTKMGYRH-PHDIDXHHSA-N -1 0 197.238 0.948 10 0 ACAERM O=C([O-])CCNC(=O)/C=C/C1CCC1 308570599 573394843 /nfs/dbraw/zinc/39/48/43/573394843.db2.gz KAKDQJORDMZUQG-SNAWJCMRSA-N -1 0 197.234 0.934 10 0 ACAERM CCCNC(=O)/C(C)=C(\C)C(=O)[O-] 214434928 573395762 /nfs/dbraw/zinc/39/57/62/573395762.db2.gz DBRDWBKHKSEVPL-VOTSOKGWSA-N -1 0 185.223 0.934 10 0 ACAERM CCCc1c[nH]c([C@H](NC)C(=O)[O-])n1 259095040 573397178 /nfs/dbraw/zinc/39/71/78/573397178.db2.gz NITUCQGFPXJITE-ZETCQYMHSA-N -1 0 197.238 0.707 10 0 ACAERM CS[C@H](C(=O)[O-])[C@@H](C)O 238386455 573397190 /nfs/dbraw/zinc/39/71/90/573397190.db2.gz XQXVSYDFDKHZGO-DMTCNVIQSA-N -1 0 150.199 0.183 10 0 ACAERM O=C([O-])[C@@H]1CCSCC[C@H]1CO 259439961 573401047 /nfs/dbraw/zinc/40/10/47/573401047.db2.gz URWIDTOWFZJKHB-NKWVEPMBSA-N -1 0 190.264 0.823 10 0 ACAERM CONC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C 83099190 573400440 /nfs/dbraw/zinc/40/04/40/573400440.db2.gz FKGWCZCLDZZPAA-CRCLSJGQSA-N -1 0 187.195 0.021 10 0 ACAERM NOC[C@H](C(=O)[O-])C1CCC1 258644882 573400503 /nfs/dbraw/zinc/40/05/03/573400503.db2.gz ZBQBAVDENDSGLG-LURJTMIESA-N -1 0 159.185 0.378 10 0 ACAERM CONC(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C 83099191 573400576 /nfs/dbraw/zinc/40/05/76/573400576.db2.gz FKGWCZCLDZZPAA-RFZPGFLSSA-N -1 0 187.195 0.021 10 0 ACAERM O=C([O-])[C@H]1CCn2c(cccc2=O)C1 257810050 573400749 /nfs/dbraw/zinc/40/07/49/573400749.db2.gz AANSQZQZPRIQPF-ZETCQYMHSA-N -1 0 193.202 0.495 10 0 ACAERM CONC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C 83099193 573402668 /nfs/dbraw/zinc/40/26/68/573402668.db2.gz FKGWCZCLDZZPAA-UHNVWZDZSA-N -1 0 187.195 0.021 10 0 ACAERM COC(=O)c1cc2c([n-]1)C(=O)OCC2 238388243 573401767 /nfs/dbraw/zinc/40/17/67/573401767.db2.gz VYPLDUQUNODCDG-UHFFFAOYSA-N -1 0 195.174 0.514 10 0 ACAERM COC(=O)[C@@]1(C)C[C@H]1C(=O)[O-] 118438261 573401996 /nfs/dbraw/zinc/40/19/96/573401996.db2.gz TYJWGRDIUXXYET-FFWSUHOLSA-N -1 0 158.153 0.270 10 0 ACAERM COC(=O)[C@@]1(C)C[C@@H]1C(=O)[O-] 118438257 573402156 /nfs/dbraw/zinc/40/21/56/573402156.db2.gz TYJWGRDIUXXYET-FBCQKBJTSA-N -1 0 158.153 0.270 10 0 ACAERM C[C@@H]1CC[C@H]([C@@H](O)C(=O)[O-])C1 118378666 573402592 /nfs/dbraw/zinc/40/25/92/573402592.db2.gz HEDNZDPBFCCEFU-DSYKOEDSSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])c1nc(CN2CCCC2)co1 258341979 573402593 /nfs/dbraw/zinc/40/25/93/573402593.db2.gz XVDNXCIEIQVNKI-UHFFFAOYSA-N -1 0 196.206 0.969 10 0 ACAERM C[C@@H]1CCCN(C(N)=O)[C@H]1C(=O)[O-] 118388522 573402223 /nfs/dbraw/zinc/40/22/23/573402223.db2.gz VUMPGQMBQBOQNF-PHDIDXHHSA-N -1 0 186.211 0.250 10 0 ACAERM CONC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] 83099181 573402224 /nfs/dbraw/zinc/40/22/24/573402224.db2.gz FXHOFABLIFFBJD-NKWVEPMBSA-N -1 0 199.206 0.331 10 0 ACAERM COc1cc(NN)cc(C(=O)[O-])c1 238387362 573402417 /nfs/dbraw/zinc/40/24/17/573402417.db2.gz JQKWPTSXLVFJMJ-UHFFFAOYSA-N -1 0 182.179 0.679 10 0 ACAERM Cn1c2cccc(=O)c-2c(O)n1C 257810503 573402424 /nfs/dbraw/zinc/40/24/24/573402424.db2.gz ANAMPFWCPMPUTC-UHFFFAOYSA-N -1 0 178.191 0.583 10 0 ACAERM C[C@H]1CCCN(C(N)=O)[C@H]1C(=O)[O-] 118388526 573402473 /nfs/dbraw/zinc/40/24/73/573402473.db2.gz VUMPGQMBQBOQNF-NTSWFWBYSA-N -1 0 186.211 0.250 10 0 ACAERM CCO[P@@](=O)([O-])CCCO 118405264 573402482 /nfs/dbraw/zinc/40/24/82/573402482.db2.gz VGDKTNBVSLHHTE-UHFFFAOYSA-N -1 0 168.129 0.591 10 0 ACAERM COc1ccoc1[C@H](N)C(=O)[O-] 238388255 573402498 /nfs/dbraw/zinc/40/24/98/573402498.db2.gz KTCXGAUKRKVKDC-YFKPBYRVSA-N -1 0 171.152 0.373 10 0 ACAERM CONC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] 83107235 573402517 /nfs/dbraw/zinc/40/25/17/573402517.db2.gz FXHOFABLIFFBJD-RQJHMYQMSA-N -1 0 199.206 0.331 10 0 ACAERM O=C([O-])CNc1nccc(C2CC2)n1 107180263 573403076 /nfs/dbraw/zinc/40/30/76/573403076.db2.gz DVYZRNLHWQFVHM-UHFFFAOYSA-N -1 0 193.206 0.851 10 0 ACAERM COC(=O)[C@]1(C)C[C@@H]1C(=O)[O-] 118438259 573403089 /nfs/dbraw/zinc/40/30/89/573403089.db2.gz TYJWGRDIUXXYET-CLZZGJSISA-N -1 0 158.153 0.270 10 0 ACAERM CCON[C@@H](C)CC(=O)[O-] 83116225 573403098 /nfs/dbraw/zinc/40/30/98/573403098.db2.gz DWGUXSHKQCXECL-YFKPBYRVSA-N -1 0 147.174 0.391 10 0 ACAERM CCON[C@H](CC)C(=O)[O-] 83116187 573403124 /nfs/dbraw/zinc/40/31/24/573403124.db2.gz AYZAGPDYLSVRLW-RXMQYKEDSA-N -1 0 147.174 0.391 10 0 ACAERM NOC[C@@H](C(=O)[O-])C1CCC1 258644895 573403282 /nfs/dbraw/zinc/40/32/82/573403282.db2.gz ZBQBAVDENDSGLG-ZCFIWIBFSA-N -1 0 159.185 0.378 10 0 ACAERM C/C(=C\C(=O)[O-])Cn1ccncc1=O 308574445 573403655 /nfs/dbraw/zinc/40/36/55/573403655.db2.gz GMHMOWPPXYTBIR-QPJJXVBHSA-N -1 0 194.190 0.274 10 0 ACAERM CCO[N-]S(=O)(=O)C(F)(F)F 83099422 573404014 /nfs/dbraw/zinc/40/40/14/573404014.db2.gz YKXVPALVBPZWKK-UHFFFAOYSA-N -1 0 193.146 0.377 10 0 ACAERM CC[C@H](NOC)C(=O)[O-] 83099453 573403771 /nfs/dbraw/zinc/40/37/71/573403771.db2.gz VJGJJGHYLGRCON-BYPYZUCNSA-N -1 0 133.147 0.001 10 0 ACAERM COc1cncnc1N[C@H](C)C(=O)[O-] 107187340 573404024 /nfs/dbraw/zinc/40/40/24/573404024.db2.gz KFXZZOCTSVDYNP-RXMQYKEDSA-N -1 0 197.194 0.370 10 0 ACAERM CCONC[C@@H](C)C(=O)[O-] 83116190 573403911 /nfs/dbraw/zinc/40/39/11/573403911.db2.gz XSAKVNFOBIYBTD-RXMQYKEDSA-N -1 0 147.174 0.248 10 0 ACAERM CONC(=O)/C(C)=C(/C)C(=O)[O-] 83099195 573403919 /nfs/dbraw/zinc/40/39/19/573403919.db2.gz JVMGOQMTNIUEIS-PLNGDYQASA-N -1 0 173.168 0.085 10 0 ACAERM COc1cncnc1NCCC(=O)[O-] 107187343 573404592 /nfs/dbraw/zinc/40/45/92/573404592.db2.gz IWECXJJXCCCJKT-UHFFFAOYSA-N -1 0 197.194 0.372 10 0 ACAERM C[C@@H](CSC(N)=S)C(=O)[O-] 238390052 573408929 /nfs/dbraw/zinc/40/89/29/573408929.db2.gz LSMUCMMFLJFAPJ-VKHMYHEASA-N -1 0 179.266 0.684 10 0 ACAERM CC(=O)c1cc(=O)o[n-]1 107217252 573408938 /nfs/dbraw/zinc/40/89/38/573408938.db2.gz HOCHMFITSOTFGR-UHFFFAOYSA-N -1 0 127.099 0.583 10 0 ACAERM CO[N-]C(=O)[C@@H]1CCCS1 83116839 573407549 /nfs/dbraw/zinc/40/75/49/573407549.db2.gz BISDESPCRBOPAX-YFKPBYRVSA-N -1 0 161.226 0.560 10 0 ACAERM CO[N-]C(=O)[C@H]1CCCCO1 83116835 573407170 /nfs/dbraw/zinc/40/71/70/573407170.db2.gz CYTMAPOVNZYWRZ-ZCFIWIBFSA-N -1 0 159.185 0.233 10 0 ACAERM CCc1n[nH]c2cc(C(=O)[O-])nn12 118487360 573407485 /nfs/dbraw/zinc/40/74/85/573407485.db2.gz HWGFRCQATJCSOL-UHFFFAOYSA-N -1 0 180.167 0.318 10 0 ACAERM COC(=O)c1cc2c([O-])[nH]ncc-2n1 238389807 573407539 /nfs/dbraw/zinc/40/75/39/573407539.db2.gz UITHLMKOBMEZBE-UHFFFAOYSA-N -1 0 193.162 0.038 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](Cc2ccco2)O1 259440679 573408506 /nfs/dbraw/zinc/40/85/06/573408506.db2.gz ZXMZKCHKJQASQC-HTQZYQBOSA-N -1 0 198.174 0.648 10 0 ACAERM Nc1ccc([C@@H]([NH3+])C(=O)[O-])cc1[S-] 259441171 573408152 /nfs/dbraw/zinc/40/81/52/573408152.db2.gz JUGOVFMJGPERFA-SSDOTTSWSA-N -1 0 198.247 0.642 10 0 ACAERM O=C([O-])c1nnn(C2CCCC2)n1 258645668 573408172 /nfs/dbraw/zinc/40/81/72/573408172.db2.gz SKGIHVGDBWBWMI-UHFFFAOYSA-N -1 0 182.183 0.486 10 0 ACAERM CCc1nn2nc(C(=O)[O-])cc2[nH]1 118493162 573408310 /nfs/dbraw/zinc/40/83/10/573408310.db2.gz AFGCVAIVSZZXIT-UHFFFAOYSA-N -1 0 180.167 0.318 10 0 ACAERM CCO[N-]C(=O)[C@H]1CCCCO1 83116849 573408306 /nfs/dbraw/zinc/40/83/06/573408306.db2.gz CJVJQCCQIBFRML-SSDOTTSWSA-N -1 0 173.212 0.623 10 0 ACAERM CCO[N-]C(=O)[C@@H]1CCCCO1 83116848 573408353 /nfs/dbraw/zinc/40/83/53/573408353.db2.gz CJVJQCCQIBFRML-ZETCQYMHSA-N -1 0 173.212 0.623 10 0 ACAERM CC(=O)c1cc(=O)o[n-]1 107217257 573408404 /nfs/dbraw/zinc/40/84/04/573408404.db2.gz NKPLBAQAOOMTBQ-UHFFFAOYSA-N -1 0 127.099 0.171 10 0 ACAERM CSc1[n-][nH]c(=O)c2ncnc1-2 100421028 573408692 /nfs/dbraw/zinc/40/86/92/573408692.db2.gz SIYZTBZHXCCSOY-UHFFFAOYSA-N -1 0 182.208 0.320 10 0 ACAERM O=C([O-])Cc1nc(C2CCC2)no1 83120149 573411547 /nfs/dbraw/zinc/41/15/47/573411547.db2.gz MWMLUOOVVAAKGA-UHFFFAOYSA-N -1 0 182.179 0.964 10 0 ACAERM Cc1n[nH]c2cc(C(=O)[O-])nn12 118495023 573409654 /nfs/dbraw/zinc/40/96/54/573409654.db2.gz IHIFVOXSEVTXQR-UHFFFAOYSA-N -1 0 166.140 0.064 10 0 ACAERM CCCCOC(=O)N(C)CC(=O)[O-] 118563665 573409853 /nfs/dbraw/zinc/40/98/53/573409853.db2.gz FYLNMLCCEWKJGP-UHFFFAOYSA-N -1 0 189.211 0.940 10 0 ACAERM C=CC(=O)N1CC[C@@H](C(=O)[O-])C[C@@H]1C 235592554 573411576 /nfs/dbraw/zinc/41/15/76/573411576.db2.gz ZHTAWBXHZYGSPJ-JGVFFNPUSA-N -1 0 197.234 0.884 10 0 ACAERM C[C@H](C(=O)[O-])c1nnc([C@@H](C)N)o1 238382090 573411663 /nfs/dbraw/zinc/41/16/63/573411663.db2.gz KZYVDJARVXAWPP-IUYQGCFVSA-N -1 0 185.183 0.277 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H](O)C(C)C 238390080 573410958 /nfs/dbraw/zinc/41/09/58/573410958.db2.gz DFCATGCWIWLVTG-WDSKDSINSA-N -1 0 162.185 0.103 10 0 ACAERM C[C@H](O)CCCn1nccc1C(=O)[O-] 308578202 573411055 /nfs/dbraw/zinc/41/10/55/573411055.db2.gz NRWUYVPYEBAPTF-ZETCQYMHSA-N -1 0 198.222 0.742 10 0 ACAERM C[C@H](CC(=O)[O-])C(=O)c1cn(C)nn1 308577842 573411175 /nfs/dbraw/zinc/41/11/75/573411175.db2.gz NPBSXVUQMTUOMD-RXMQYKEDSA-N -1 0 197.194 0.109 10 0 ACAERM C[C@@H](N)c1nnc(C(C)(C)C(=O)[O-])o1 238381266 573411176 /nfs/dbraw/zinc/41/11/76/573411176.db2.gz HQYVDTGBMBTKID-SCSAIBSYSA-N -1 0 199.210 0.452 10 0 ACAERM OCC1(c2n[n-]c(=S)o2)CCC1 259102162 573411638 /nfs/dbraw/zinc/41/16/38/573411638.db2.gz FNWVLGHVWVCOIA-UHFFFAOYSA-N -1 0 186.236 0.772 10 0 ACAERM CO[C@@]1(CC(=O)[O-])CCCO1 238382146 573411515 /nfs/dbraw/zinc/41/15/15/573411515.db2.gz SECBVXPREMEURP-ZETCQYMHSA-N -1 0 160.169 0.614 10 0 ACAERM O=Cc1cc(=O)o[n-]1 107217039 573411825 /nfs/dbraw/zinc/41/18/25/573411825.db2.gz BQAUSLQPYCDIFM-UHFFFAOYSA-N -1 0 113.072 0.193 10 0 ACAERM NC(=O)NC(=O)c1c([O-])cccc1F 236215967 573414555 /nfs/dbraw/zinc/41/45/55/573414555.db2.gz BAJSNTJBWSPXNM-UHFFFAOYSA-N -1 0 198.153 0.340 10 0 ACAERM O=Cc1nc2c(c(=O)[n-]1)CCC2 258646732 573413494 /nfs/dbraw/zinc/41/34/94/573413494.db2.gz ZDDAYWRYLHJJOF-UHFFFAOYSA-N -1 0 164.164 0.483 10 0 ACAERM O=C([O-])C[C@H]1CCN2C(=O)OC[C@H]2C1 118622400 573414033 /nfs/dbraw/zinc/41/40/33/573414033.db2.gz ZUVOTZVPNPARQI-NKWVEPMBSA-N -1 0 199.206 0.692 10 0 ACAERM COc1cc(N)cnc1CC(=O)[O-] 238382776 573414236 /nfs/dbraw/zinc/41/42/36/573414236.db2.gz YKGLMTFBKPNMFN-UHFFFAOYSA-N -1 0 182.179 0.300 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(N)on1 107220318 573414613 /nfs/dbraw/zinc/41/46/13/573414613.db2.gz IJOGXXBDOIIUAA-VKHMYHEASA-N -1 0 156.141 0.445 10 0 ACAERM COC[C@H]1CC(C(=O)[O-])=C(C)O1 238382631 573414309 /nfs/dbraw/zinc/41/43/09/573414309.db2.gz OJHSVCMZSYJEKU-ZCFIWIBFSA-N -1 0 172.180 0.780 10 0 ACAERM Nc1n[nH]c(=S)cc1C(=O)[O-] 259442747 573414359 /nfs/dbraw/zinc/41/43/59/573414359.db2.gz LFBTUFAXXMMBNA-UHFFFAOYSA-N -1 0 171.181 0.046 10 0 ACAERM C[C@@H]([NH3+])c1occ(C(=O)[O-])c1C(=O)[O-] 238382575 573414379 /nfs/dbraw/zinc/41/43/79/573414379.db2.gz RRIXWHRKGZJRDW-GSVOUGTGSA-N -1 0 199.162 0.696 10 0 ACAERM Cn1nc(C(=O)[O-])cc1[C@@H]1CCCO1 258019147 573415051 /nfs/dbraw/zinc/41/50/51/573415051.db2.gz HWTXYSANGDKRDD-QMMMGPOBSA-N -1 0 196.206 0.970 10 0 ACAERM C[NH+](C)CC(C)(C)N/C=C/C(=O)[O-] 308579265 573415241 /nfs/dbraw/zinc/41/52/41/573415241.db2.gz QMKWAPJQYJCHCD-AATRIKPKSA-N -1 0 186.255 0.515 10 0 ACAERM O=C([O-])c1nc(C2CC2)c[nH]1 107218767 573415319 /nfs/dbraw/zinc/41/53/19/573415319.db2.gz HWGUYTPLPOINAI-UHFFFAOYSA-N -1 0 152.153 0.985 10 0 ACAERM CC[C@H]1CCN(C(=O)/C=C\C(=O)[O-])C1 308386631 573415415 /nfs/dbraw/zinc/41/54/15/573415415.db2.gz KQNXTGGUTOTVIB-VEMNSZJBSA-N -1 0 197.234 0.886 10 0 ACAERM Cc1c(O)ccc([C@H](O)C(=O)[O-])c1O 258019133 573415499 /nfs/dbraw/zinc/41/54/99/573415499.db2.gz IAJYAYYCSHXXSI-QMMMGPOBSA-N -1 0 198.174 0.524 10 0 ACAERM O=C([O-])/C=C\N[C@H](CO)C1CCC1 717627354 573415518 /nfs/dbraw/zinc/41/55/18/573415518.db2.gz ADPUHAJZAPUVRW-PULIVWKDSA-N -1 0 185.223 0.335 10 0 ACAERM C[C@H](C(=O)[O-])N(C)Br 238383328 573415614 /nfs/dbraw/zinc/41/56/14/573415614.db2.gz HDWARINTPAJOIE-GSVOUGTGSA-N -1 0 182.017 0.701 10 0 ACAERM NN=c1[n-]c(C2CCC2)no1 83136417 573416134 /nfs/dbraw/zinc/41/61/34/573416134.db2.gz YYFKSJSCVBKBKO-UHFFFAOYSA-N -1 0 154.173 0.623 10 0 ACAERM C[C@@H](CO)n1cc(C(=O)[O-])cn1 238382970 573416139 /nfs/dbraw/zinc/41/61/39/573416139.db2.gz MRRIOQJTSAKUBJ-YFKPBYRVSA-N -1 0 170.168 0.135 10 0 ACAERM CS(=O)(=O)c1cc(F)c([O-])cn1 238384007 573415784 /nfs/dbraw/zinc/41/57/84/573415784.db2.gz VARSVBKVTIHARF-UHFFFAOYSA-N -1 0 191.183 0.330 10 0 ACAERM C[C@H]1OCC[C@H]1CN/C=C/C(=O)[O-] 235592924 573415817 /nfs/dbraw/zinc/41/58/17/573415817.db2.gz FGPJYTWQNHHGFA-KHMYBQILSA-N -1 0 185.223 0.599 10 0 ACAERM C[C@H](CCC(=O)[O-])ON 118614182 573415880 /nfs/dbraw/zinc/41/58/80/573415880.db2.gz VOEYUOKTJTWIJK-SCSAIBSYSA-N -1 0 133.147 0.130 10 0 ACAERM CC1=NN(CC(=O)[O-])[C@@H](C)C1 118726702 573418149 /nfs/dbraw/zinc/41/81/49/573418149.db2.gz NUBYWHXLJBGNEM-LURJTMIESA-N -1 0 156.185 0.541 10 0 ACAERM COC(=O)c1sncc1C(=O)[O-] 258019241 573420264 /nfs/dbraw/zinc/42/02/64/573420264.db2.gz BVCBZXHOCZTQDM-UHFFFAOYSA-N -1 0 187.176 0.628 10 0 ACAERM CC(=O)Cc1ccncc1C(=O)[O-] 118742881 573420136 /nfs/dbraw/zinc/42/01/36/573420136.db2.gz CHBOYJJEQCWNLW-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM NO[C@H](CC(=O)[O-])c1cccc(O)c1 257810779 573421300 /nfs/dbraw/zinc/42/13/00/573421300.db2.gz APWUMAWFQFGRFO-MRVPVSSYSA-N -1 0 197.190 0.798 10 0 ACAERM Cn1c(C2CC2)cnc1C(=O)[O-] 107221779 573422795 /nfs/dbraw/zinc/42/27/95/573422795.db2.gz MBTQTDGWYRUBQP-UHFFFAOYSA-N -1 0 166.180 0.996 10 0 ACAERM Nc1cc(C2(C(=O)[O-])CC2)[nH]n1 107222436 573422313 /nfs/dbraw/zinc/42/23/13/573422313.db2.gz KBEDTLVFPVOBFP-UHFFFAOYSA-N -1 0 167.168 0.108 10 0 ACAERM C[C@@H]1C[C@]1(C)[C@H](O)[C@@H](F)C(=O)[O-] 714689869 573422837 /nfs/dbraw/zinc/42/28/37/573422837.db2.gz LYFYHLHHTCACFL-UNGCPHIMSA-N -1 0 176.187 0.816 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H]1COC(C)(C)O1 238390946 573422519 /nfs/dbraw/zinc/42/25/19/573422519.db2.gz VEAOCERMSUNHQU-WDSKDSINSA-N -1 0 190.195 0.238 10 0 ACAERM O=C([O-])Cc1c[nH]c([C@@H]2CCCO2)n1 258025231 573422528 /nfs/dbraw/zinc/42/25/28/573422528.db2.gz IGBQRBIYANTFJD-ZETCQYMHSA-N -1 0 196.206 0.888 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H](O)C(C)C 238391771 573422863 /nfs/dbraw/zinc/42/28/63/573422863.db2.gz DFCATGCWIWLVTG-RITPCOANSA-N -1 0 162.185 0.103 10 0 ACAERM O=c1[n-]c([C@H]2Cc3ccccc32)n[nH]1 83137469 573422884 /nfs/dbraw/zinc/42/28/84/573422884.db2.gz WXAGVXAGNJAOSD-QMMMGPOBSA-N -1 0 187.202 0.786 10 0 ACAERM COC(=O)[C@@]1(C(=O)[O-])[C@@H](C)C1(C)C 238390952 573426230 /nfs/dbraw/zinc/42/62/30/573426230.db2.gz BAJUQCPSNJLHTJ-CDUCUWFYSA-N -1 0 186.207 0.906 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccnc(N)n1 107222445 573426116 /nfs/dbraw/zinc/42/61/16/573426116.db2.gz QJKMBVLOBKQJIB-SCSAIBSYSA-N -1 0 167.168 0.247 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(=O)o[nH]1 107220592 573425388 /nfs/dbraw/zinc/42/53/88/573425388.db2.gz ZNLBPHZEYKOPPM-VKHMYHEASA-N -1 0 157.125 0.156 10 0 ACAERM CC(C(=O)[O-])=C1CC(=O)ON1 107220581 573425417 /nfs/dbraw/zinc/42/54/17/573425417.db2.gz ICQNSEVVGROCII-VKHMYHEASA-N -1 0 157.125 0.568 10 0 ACAERM COC(=O)[C@@]1(C(=O)[O-])[C@H](C)C1(C)C 238390991 573425455 /nfs/dbraw/zinc/42/54/55/573425455.db2.gz BAJUQCPSNJLHTJ-ANLVUFKYSA-N -1 0 186.207 0.906 10 0 ACAERM COC(=O)Cc1ccn(C)c1C(=O)[O-] 259611334 573425488 /nfs/dbraw/zinc/42/54/88/573425488.db2.gz HGKOPOWPYYMFQW-UHFFFAOYSA-N -1 0 197.190 0.439 10 0 ACAERM CCc1nc(C(=O)[O-])c2cccnn12 258649992 573425624 /nfs/dbraw/zinc/42/56/24/573425624.db2.gz RPNOACJITJVAAN-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM COc1cccc([C@@H](O)C(=O)[O-])c1N 238390223 573425762 /nfs/dbraw/zinc/42/57/62/573425762.db2.gz PPBFXVPZOAYLJR-MRVPVSSYSA-N -1 0 197.190 0.395 10 0 ACAERM CO[C@H]1[C@H](C(=O)[O-])C2CC[NH+]1CC2 238390191 573425803 /nfs/dbraw/zinc/42/58/03/573425803.db2.gz ZGPJIBMNFUPEJR-SFYZADRCSA-N -1 0 185.223 0.385 10 0 ACAERM C/C=C/CC(=O)N1CC[C@H](C(=O)[O-])C1 308389771 573426082 /nfs/dbraw/zinc/42/60/82/573426082.db2.gz IGQVWIBEPWKSPS-SGJFDWMWSA-N -1 0 197.234 0.886 10 0 ACAERM C[C@@H]1CC[C@](O)(CCC(=O)[O-])CO1 401887124 573429143 /nfs/dbraw/zinc/42/91/43/573429143.db2.gz QCUORAOMUVXIED-APPZFPTMSA-N -1 0 188.223 0.781 10 0 ACAERM C[C@H](CC(=O)[O-])c1cc(N)n[nH]1 107224129 573428950 /nfs/dbraw/zinc/42/89/50/573428950.db2.gz TTZPEIAARYJLRE-SCSAIBSYSA-N -1 0 169.184 0.570 10 0 ACAERM CC[C@H](N)c1n[n-]c(C2CC2)nc1=O 144265100 573428972 /nfs/dbraw/zinc/42/89/72/573428972.db2.gz OWLUXOZTCYRDQS-LURJTMIESA-N -1 0 194.238 0.452 10 0 ACAERM O=C([O-])C1(c2cc(=O)o[nH]2)CC1 107224069 573428002 /nfs/dbraw/zinc/42/80/02/573428002.db2.gz MCYYBLBEJMDDJG-UHFFFAOYSA-N -1 0 169.136 0.084 10 0 ACAERM COC(=O)[C@@]1(C)C[C@@]1(C)C(=O)[O-] 238393355 573428028 /nfs/dbraw/zinc/42/80/28/573428028.db2.gz OKVBNYFDBGLJIU-JGVFFNPUSA-N -1 0 172.180 0.660 10 0 ACAERM COCCc1ncc(CC(=O)[O-])o1 258029153 573428100 /nfs/dbraw/zinc/42/81/00/573428100.db2.gz JWGJJHLBLVNDTE-UHFFFAOYSA-N -1 0 185.179 0.491 10 0 ACAERM C[C@@H]1CC[C@@](O)(CCC(=O)[O-])CO1 401887129 573428287 /nfs/dbraw/zinc/42/82/87/573428287.db2.gz QCUORAOMUVXIED-VXNVDRBHSA-N -1 0 188.223 0.781 10 0 ACAERM CCCc1c(CC(=O)[O-])cnn1C 257811671 573428294 /nfs/dbraw/zinc/42/82/94/573428294.db2.gz BGYUAJBZAZQUAW-UHFFFAOYSA-N -1 0 182.223 1.000 10 0 ACAERM CCc1nc(C(=O)[O-])n(C)c1C 107223299 573428346 /nfs/dbraw/zinc/42/83/46/573428346.db2.gz BORCPZWTNBDPKT-UHFFFAOYSA-N -1 0 168.196 0.989 10 0 ACAERM CC[C@@H](C(=O)[O-])c1nnns1 259447992 573428397 /nfs/dbraw/zinc/42/83/97/573428397.db2.gz MTNGRRWILJBKOA-GSVOUGTGSA-N -1 0 173.197 0.511 10 0 ACAERM O=C([O-])C1(c2cc(=O)o[nH]2)CC1 107224065 573428433 /nfs/dbraw/zinc/42/84/33/573428433.db2.gz FMINYNFKGFOZHM-UHFFFAOYSA-N -1 0 169.136 0.496 10 0 ACAERM CC(=O)[C@@H](C)c1cc(=O)n(C)[n-]1 107223272 573428576 /nfs/dbraw/zinc/42/85/76/573428576.db2.gz BEDRWUHLBHURTL-RXMQYKEDSA-N -1 0 168.196 0.406 10 0 ACAERM CC1=C([O-])C(C)(C)OC1=O 238393066 573428739 /nfs/dbraw/zinc/42/87/39/573428739.db2.gz PWMYMYHXXBGTSG-BYPYZUCNSA-N -1 0 142.154 0.527 10 0 ACAERM Cn1c(C(C)(C)C)c(C(=O)[O-])[nH]c1=O 258029097 573428741 /nfs/dbraw/zinc/42/87/41/573428741.db2.gz COODSTIWKGSBQF-UHFFFAOYSA-N -1 0 198.222 0.709 10 0 ACAERM Cn1c(C(C)(C)C(=O)[O-])cccc1=O 257811310 573428768 /nfs/dbraw/zinc/42/87/68/573428768.db2.gz BDKHEVIMTMRCCW-UHFFFAOYSA-N -1 0 195.218 0.748 10 0 ACAERM CN1CCC(F)(F)[C@](F)(C(=O)[O-])C1 257811607 573428776 /nfs/dbraw/zinc/42/87/76/573428776.db2.gz BIFWKLNSRVLGEA-ZCFIWIBFSA-N -1 0 197.156 0.750 10 0 ACAERM CN1CCC[C@@H]1c1nc(=O)o[n-]1 258028254 573429119 /nfs/dbraw/zinc/42/91/19/573429119.db2.gz NSEQBWQTBGXMCI-RXMQYKEDSA-N -1 0 169.184 0.542 10 0 ACAERM C[C@@H](CC(=O)[O-])c1cc(N)n[nH]1 107224125 573429376 /nfs/dbraw/zinc/42/93/76/573429376.db2.gz TTZPEIAARYJLRE-BYPYZUCNSA-N -1 0 169.184 0.570 10 0 ACAERM CS[C@H](CCNO)C(=O)[O-] 238393308 573429394 /nfs/dbraw/zinc/42/93/94/573429394.db2.gz FWQHEXIKRQJHEA-SCSAIBSYSA-N -1 0 165.214 0.172 10 0 ACAERM COC(=O)[C@@]1(C)C[C@]1(C)C(=O)[O-] 238393556 573429408 /nfs/dbraw/zinc/42/94/08/573429408.db2.gz OKVBNYFDBGLJIU-HTQZYQBOSA-N -1 0 172.180 0.660 10 0 ACAERM CC[C@H](C(=O)[O-])c1cc(N)n[nH]1 107224137 573431541 /nfs/dbraw/zinc/43/15/41/573431541.db2.gz BRCWKKMPONTSLW-BYPYZUCNSA-N -1 0 169.184 0.570 10 0 ACAERM NC(=O)c1ccc(C(=O)[O-])cc1N 118858222 573431797 /nfs/dbraw/zinc/43/17/97/573431797.db2.gz PDLRIPUAUDRZBV-UHFFFAOYSA-N -1 0 180.163 0.066 10 0 ACAERM C[C@@H]1CNC(=O)CC(C)(C)[C@@H]1C(=O)[O-] 238393806 573432012 /nfs/dbraw/zinc/43/20/12/573432012.db2.gz HPZQSRGZJAOYAL-SVRRBLITSA-N -1 0 199.250 0.869 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](C2CCC2)NC1=O 257811790 573432049 /nfs/dbraw/zinc/43/20/49/573432049.db2.gz BIKJRLRCEXFMEL-HTQZYQBOSA-N -1 0 197.234 0.766 10 0 ACAERM CC(=O)[C@H](C)c1cc(=O)n(C)[n-]1 107223274 573434055 /nfs/dbraw/zinc/43/40/55/573434055.db2.gz BEDRWUHLBHURTL-YFKPBYRVSA-N -1 0 168.196 0.406 10 0 ACAERM O=C([O-])c1n[nH]c([C@@H]2CCCCO2)n1 258030497 573432466 /nfs/dbraw/zinc/43/24/66/573432466.db2.gz IPDWZIDVTNKBIA-YFKPBYRVSA-N -1 0 197.194 0.745 10 0 ACAERM CCc1cnc(CC(=O)[O-])n1C 107223323 573432524 /nfs/dbraw/zinc/43/25/24/573432524.db2.gz BCHOMUDBAMJEEB-UHFFFAOYSA-N -1 0 168.196 0.610 10 0 ACAERM CO[C@@H]1CC(=O)C(C)=C1[O-] 238394822 573432537 /nfs/dbraw/zinc/43/25/37/573432537.db2.gz UCJCRPCZVMGECM-INEUFUBQSA-N -1 0 142.154 0.179 10 0 ACAERM Cc1nnc(C[C@H](C)C(=O)[O-])nc1C 257812326 573432575 /nfs/dbraw/zinc/43/25/75/573432575.db2.gz BSLTZDLRFRGFAE-YFKPBYRVSA-N -1 0 195.222 0.752 10 0 ACAERM COc1cccc([C@H](O)C(=O)[O-])c1N 238394445 573432608 /nfs/dbraw/zinc/43/26/08/573432608.db2.gz PPBFXVPZOAYLJR-QMMMGPOBSA-N -1 0 197.190 0.395 10 0 ACAERM CC/C=C/C(=O)N1CC[C@H](C(=O)[O-])C1 308389830 573432695 /nfs/dbraw/zinc/43/26/95/573432695.db2.gz IMFMTQXAFLNNEJ-RTMURIBGSA-N -1 0 197.234 0.886 10 0 ACAERM O=C([O-])CN1CCC2(CCC2)OC1=O 257812457 573432783 /nfs/dbraw/zinc/43/27/83/573432783.db2.gz AKJQDBYNABWCAT-UHFFFAOYSA-N -1 0 199.206 0.836 10 0 ACAERM O=C([O-])c1nnc2ncc(Cl)cn12 257812118 573432854 /nfs/dbraw/zinc/43/28/54/573432854.db2.gz AEPMXGLRFUCGAW-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM CS[C@@H](C(=O)[O-])[C@H](O)C(C)C 238394470 573432975 /nfs/dbraw/zinc/43/29/75/573432975.db2.gz UNXTXWCZHCMDRM-PHDIDXHHSA-N -1 0 178.253 0.820 10 0 ACAERM Cn1ncc2c(C(=O)[O-])ccc(O)c21 257812301 573434081 /nfs/dbraw/zinc/43/40/81/573434081.db2.gz BQWVGWLYDDARBX-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM CS[C@@H](C(=O)[O-])[C@@H](C)O 238394249 573433071 /nfs/dbraw/zinc/43/30/71/573433071.db2.gz XQXVSYDFDKHZGO-QWWZWVQMSA-N -1 0 150.199 0.183 10 0 ACAERM O=C([O-])c1n[nH]c([C@H]2CCCCO2)n1 258030486 573433174 /nfs/dbraw/zinc/43/31/74/573433174.db2.gz IPDWZIDVTNKBIA-RXMQYKEDSA-N -1 0 197.194 0.745 10 0 ACAERM C[C@H](Cc1cc(N)n[nH]1)C(=O)[O-] 107224121 573433206 /nfs/dbraw/zinc/43/32/06/573433206.db2.gz CKUDKOQZUWSVAV-SCSAIBSYSA-N -1 0 169.184 0.255 10 0 ACAERM C[C@@H]1CNC(=O)CC(C)(C)[C@H]1C(=O)[O-] 238393823 573433316 /nfs/dbraw/zinc/43/33/16/573433316.db2.gz HPZQSRGZJAOYAL-HTRCEHHLSA-N -1 0 199.250 0.869 10 0 ACAERM CS[C@@H](C(=O)[O-])[C@H](C)O 238394434 573433429 /nfs/dbraw/zinc/43/34/29/573433429.db2.gz XQXVSYDFDKHZGO-IUYQGCFVSA-N -1 0 150.199 0.183 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(N)n(C)n1 107224156 573433474 /nfs/dbraw/zinc/43/34/74/573433474.db2.gz XMRLQEGPRFUMHF-SCSAIBSYSA-N -1 0 169.184 0.190 10 0 ACAERM COc1cc(O)cc(O)c1C(=O)[O-] 238394583 573433546 /nfs/dbraw/zinc/43/35/46/573433546.db2.gz VJAOVELIQDRVLK-UHFFFAOYSA-N -1 0 184.147 0.805 10 0 ACAERM O=C([O-])Cc1ccc2c(=O)[nH][nH]c2c1 257811888 573433633 /nfs/dbraw/zinc/43/36/33/573433633.db2.gz BMHHMHGUWGRGSB-UHFFFAOYSA-N -1 0 192.174 0.483 10 0 ACAERM CC/C=C/C(=O)N1CC[C@@H](C(=O)[O-])C1 308389828 573433738 /nfs/dbraw/zinc/43/37/38/573433738.db2.gz IMFMTQXAFLNNEJ-MPJRPATESA-N -1 0 197.234 0.886 10 0 ACAERM CC(C)(C(=O)[O-])c1cc(N)n[nH]1 107224133 573433816 /nfs/dbraw/zinc/43/38/16/573433816.db2.gz PXZSBETYTYAQCO-UHFFFAOYSA-N -1 0 169.184 0.354 10 0 ACAERM C[C@@H]1C(C)(C)C(=O)N[C@@]1(C)C(=O)[O-] 238394756 573433840 /nfs/dbraw/zinc/43/38/40/573433840.db2.gz YJVJLSKMJZBWQX-MLUIRONXSA-N -1 0 185.223 0.622 10 0 ACAERM Nc1cc(C2(C(=O)[O-])CC2)no1 107223162 573433873 /nfs/dbraw/zinc/43/38/73/573433873.db2.gz RVOPYJYSRIUGLB-UHFFFAOYSA-N -1 0 168.152 0.373 10 0 ACAERM C[C@@H]1C(C)(C)C(=O)N[C@]1(C)C(=O)[O-] 238394771 573434024 /nfs/dbraw/zinc/43/40/24/573434024.db2.gz YJVJLSKMJZBWQX-ANLVUFKYSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)(O)[C@@]1(C(=O)[O-])CCC(=O)C1 144289864 573434996 /nfs/dbraw/zinc/43/49/96/573434996.db2.gz VRFMRYOFIHXXHI-VIFPVBQESA-N -1 0 186.207 0.581 10 0 ACAERM O=C([O-])c1cc(O)n2ccnc2c1 257812365 573435007 /nfs/dbraw/zinc/43/50/07/573435007.db2.gz BNLBLKPCAQJWFX-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM O=C([O-])c1cc2n(c(=O)c1)CCC2=O 144298141 573435032 /nfs/dbraw/zinc/43/50/32/573435032.db2.gz JPPSHLSUUGBRRA-UHFFFAOYSA-N -1 0 193.158 0.133 10 0 ACAERM COc1cc(N)ccc1OCC(=O)[O-] 50505574 573435039 /nfs/dbraw/zinc/43/50/39/573435039.db2.gz JYVXJMVQZKBUKC-UHFFFAOYSA-N -1 0 197.190 0.741 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](C2CCC2)NC1=O 257811794 573435069 /nfs/dbraw/zinc/43/50/69/573435069.db2.gz BIKJRLRCEXFMEL-SFYZADRCSA-N -1 0 197.234 0.766 10 0 ACAERM CCc1c(C)nc(C(=O)[O-])n1C 107223310 573435073 /nfs/dbraw/zinc/43/50/73/573435073.db2.gz FBJTZQDWGBMKJX-UHFFFAOYSA-N -1 0 168.196 0.989 10 0 ACAERM CN(C(=O)CC(=O)[O-])c1ccc[nH]1 258648998 573435081 /nfs/dbraw/zinc/43/50/81/573435081.db2.gz FYZORQCVLCLMLN-UHFFFAOYSA-N -1 0 182.179 0.452 10 0 ACAERM C[C@@H]1CNC(=O)[C@@H]1CCC(=O)[O-] 238394417 573435136 /nfs/dbraw/zinc/43/51/36/573435136.db2.gz WBUSGMXYQINREV-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@@H](C[C@@H]1CCC(=O)O1)C(=O)[O-] 238393651 573435149 /nfs/dbraw/zinc/43/51/49/573435149.db2.gz HBWTVMWFFHWQLC-WDSKDSINSA-N -1 0 172.180 0.803 10 0 ACAERM CC(C)c1[n-]n(C)c(=O)c1CO 258030738 573435174 /nfs/dbraw/zinc/43/51/74/573435174.db2.gz SGIKNJAZZCRQLC-UHFFFAOYSA-N -1 0 170.212 0.741 10 0 ACAERM CS[C@@H](C(=O)[O-])[C@@H](O)C(C)C 238394284 573435238 /nfs/dbraw/zinc/43/52/38/573435238.db2.gz UNXTXWCZHCMDRM-NTSWFWBYSA-N -1 0 178.253 0.820 10 0 ACAERM C[C@@H]1CNC(=O)[C@H]1CCC(=O)[O-] 238394634 573435332 /nfs/dbraw/zinc/43/53/32/573435332.db2.gz WBUSGMXYQINREV-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM Cc1c(C(=O)[O-])ccc2n[nH]nc12 118870013 573435667 /nfs/dbraw/zinc/43/56/67/573435667.db2.gz PFEZRVMLSBNNGH-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM O=C1NC(=O)C(=Cc2cn[nH]c2)S1 118857740 573435905 /nfs/dbraw/zinc/43/59/05/573435905.db2.gz JJLWUWXSORYWMX-KTAJNNJTSA-N -1 0 195.203 0.734 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@@]1(C)CC=CO1 144196751 573436051 /nfs/dbraw/zinc/43/60/51/573436051.db2.gz LUEOMXAOAJKULD-VXNVDRBHSA-N -1 0 199.206 0.268 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])[C@]1(C)CC=CO1 144197146 573436813 /nfs/dbraw/zinc/43/68/13/573436813.db2.gz LUEOMXAOAJKULD-APPZFPTMSA-N -1 0 199.206 0.268 10 0 ACAERM O=C([O-])CCC1COCCOC1 258021927 573437581 /nfs/dbraw/zinc/43/75/81/573437581.db2.gz OCYPXGIYPZOCOX-UHFFFAOYSA-N -1 0 174.196 0.514 10 0 ACAERM C[C@@H](Cc1ccc(N)nn1)C(=O)[O-] 257812773 573437637 /nfs/dbraw/zinc/43/76/37/573437637.db2.gz BVTMNMWUVVEYQI-YFKPBYRVSA-N -1 0 181.195 0.322 10 0 ACAERM C[C@H]1CC[C@](O)(S(=O)(=O)[O-])C1 235596064 573437735 /nfs/dbraw/zinc/43/77/35/573437735.db2.gz KFWWDKVEQQMOEJ-WDSKDSINSA-N -1 0 180.225 0.383 10 0 ACAERM O=C([O-])C[C@@H](O)Cc1ccc(O)cc1 257812855 573438561 /nfs/dbraw/zinc/43/85/61/573438561.db2.gz BWUQPDDMBZRSKR-VIFPVBQESA-N -1 0 196.202 0.770 10 0 ACAERM COC(=O)c1ccc([O-])c(F)n1 238395210 573438072 /nfs/dbraw/zinc/43/80/72/573438072.db2.gz YOOCDAFKXIZPIV-UHFFFAOYSA-N -1 0 171.127 0.713 10 0 ACAERM COc1nc(NC(C)C)[n-]c(=O)n1 238395907 573438227 /nfs/dbraw/zinc/43/82/27/573438227.db2.gz KAKBQGVYAARHQL-UHFFFAOYSA-N -1 0 184.199 0.406 10 0 ACAERM COC[C@@](C)(F)C(=O)[O-] 258655367 573438302 /nfs/dbraw/zinc/43/83/02/573438302.db2.gz ZUPVUFNXABGASN-RXMQYKEDSA-N -1 0 136.122 0.446 10 0 ACAERM Nc1cc(C(=O)[O-])nn1C1CCC1 257813125 573438347 /nfs/dbraw/zinc/43/83/47/573438347.db2.gz BYANEUJESBNVRZ-UHFFFAOYSA-N -1 0 181.195 0.889 10 0 ACAERM Cc1nc(CC(=O)[O-])nc2c1CCC2 257812575 573438593 /nfs/dbraw/zinc/43/85/93/573438593.db2.gz BUVIMBLGZMNSED-UHFFFAOYSA-N -1 0 192.218 0.901 10 0 ACAERM COC[C@](C)(F)C(=O)[O-] 258655371 573439013 /nfs/dbraw/zinc/43/90/13/573439013.db2.gz ZUPVUFNXABGASN-YFKPBYRVSA-N -1 0 136.122 0.446 10 0 ACAERM C[C@H](Cc1ccc(N)nn1)C(=O)[O-] 257812772 573439349 /nfs/dbraw/zinc/43/93/49/573439349.db2.gz BVTMNMWUVVEYQI-RXMQYKEDSA-N -1 0 181.195 0.322 10 0 ACAERM O=C([O-])CCC(=O)COC1CCC1 714938376 573439499 /nfs/dbraw/zinc/43/94/99/573439499.db2.gz RQTPJFFNRXAGOS-UHFFFAOYSA-N -1 0 186.207 0.989 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N(O)N=O 210182912 573439507 /nfs/dbraw/zinc/43/95/07/573439507.db2.gz FLPFGARZSLPXHD-SCSAIBSYSA-N -1 0 162.145 0.468 10 0 ACAERM CN(C(=O)CC(=O)[O-])c1cc[nH]c1 258651308 573441591 /nfs/dbraw/zinc/44/15/91/573441591.db2.gz GBXPSHLPZKDPPQ-UHFFFAOYSA-N -1 0 182.179 0.452 10 0 ACAERM COc1cc(O)ccc1C(=O)C(=O)[O-] 238396450 573439570 /nfs/dbraw/zinc/43/95/70/573439570.db2.gz HJHUJVLSCHGMJW-UHFFFAOYSA-N -1 0 196.158 0.668 10 0 ACAERM C[C@H](C(=O)[O-])N1CCC(=O)N1C1CC1 257813202 573439597 /nfs/dbraw/zinc/43/95/97/573439597.db2.gz ATFICUDVJVLTJC-ZCFIWIBFSA-N -1 0 198.222 0.071 10 0 ACAERM Cc1cn(C)cc(C(=O)[O-])c1=O 258651825 573439636 /nfs/dbraw/zinc/43/96/36/573439636.db2.gz KWHHXKCYYMQFDR-UHFFFAOYSA-N -1 0 167.164 0.392 10 0 ACAERM N[C@@H](C(=O)C(=O)[O-])c1ccccc1 144256782 573439707 /nfs/dbraw/zinc/43/97/07/573439707.db2.gz KMCPGSSNTUFLLL-SSDOTTSWSA-N -1 0 179.175 0.340 10 0 ACAERM COc1cc(C(C)(C)C(=O)[O-])ncn1 107236927 573440123 /nfs/dbraw/zinc/44/01/23/573440123.db2.gz SXVPVAIIXKVWEZ-UHFFFAOYSA-N -1 0 196.206 0.847 10 0 ACAERM COCOC[C@H](C)C(=O)[O-] 118902069 573440825 /nfs/dbraw/zinc/44/08/25/573440825.db2.gz SHSKAFBFBHOZCB-YFKPBYRVSA-N -1 0 148.158 0.328 10 0 ACAERM COC(=O)[C@@H](C)[C@H](C)CC(=O)[O-] 137740149 573440871 /nfs/dbraw/zinc/44/08/71/573440871.db2.gz ZJLBCUUXJWRNQR-RITPCOANSA-N -1 0 174.196 0.906 10 0 ACAERM O=C([O-])Cc1cnc2n1CCC[C@@H]2O 257813598 573440935 /nfs/dbraw/zinc/44/09/35/573440935.db2.gz CFNDFKHSDYTOIO-ZETCQYMHSA-N -1 0 196.206 0.337 10 0 ACAERM Cc1ccc(CCNC(=O)C(=O)[O-])o1 258655739 573441242 /nfs/dbraw/zinc/44/12/42/573441242.db2.gz BEVKCOVANHKQPV-UHFFFAOYSA-N -1 0 197.190 0.331 10 0 ACAERM Cc1cn2cc(C(=O)[O-])ncc2n1 257813571 573441394 /nfs/dbraw/zinc/44/13/94/573441394.db2.gz CDWUMBRPIUKZHJ-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)CCOC2 107234973 573441471 /nfs/dbraw/zinc/44/14/71/573441471.db2.gz JNKPORIQJVTFTM-UHFFFAOYSA-N -1 0 194.190 0.176 10 0 ACAERM COCC(=O)CC(=O)[O-] 238397106 573441571 /nfs/dbraw/zinc/44/15/71/573441571.db2.gz OFWJUUQJRWANNJ-RQOWECAXSA-N -1 0 132.115 0.159 10 0 ACAERM Nc1ccc(CC(=O)[O-])c(F)c1O 118898261 573441572 /nfs/dbraw/zinc/44/15/72/573441572.db2.gz NETVMMWXQWMPBP-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM CO[C@@H]1C[C@@H]1C(=O)[N-]OC(C)C 689954708 573442418 /nfs/dbraw/zinc/44/24/18/573442418.db2.gz JBAPIANCAHIDGP-NKWVEPMBSA-N -1 0 173.212 0.478 10 0 ACAERM C/C=C\CCNC(=O)C1(C(=O)[O-])CC1 308390810 573442442 /nfs/dbraw/zinc/44/24/42/573442442.db2.gz KKEYIYRBFPIMNB-IHWYPQMZSA-N -1 0 197.234 0.934 10 0 ACAERM N[C@@](CF)(C(=O)[O-])c1cccc(O)c1 257813656 573442620 /nfs/dbraw/zinc/44/26/20/573442620.db2.gz AXOCGWDQSMUJSU-SECBINFHSA-N -1 0 199.181 0.600 10 0 ACAERM O=C([O-])Cc1cnc2n1CCC[C@H]2O 257813597 573443718 /nfs/dbraw/zinc/44/37/18/573443718.db2.gz CFNDFKHSDYTOIO-SSDOTTSWSA-N -1 0 196.206 0.337 10 0 ACAERM O=C([O-])Cc1nnc2ccc(O)cn12 257813354 573443739 /nfs/dbraw/zinc/44/37/39/573443739.db2.gz CDWONCPKTICJFC-UHFFFAOYSA-N -1 0 193.162 0.062 10 0 ACAERM N[C@](CF)(C(=O)[O-])c1cccc(O)c1 257813658 573443968 /nfs/dbraw/zinc/44/39/68/573443968.db2.gz AXOCGWDQSMUJSU-VIFPVBQESA-N -1 0 199.181 0.600 10 0 ACAERM CC(=O)C1=C(O)C(C)=C([O-])C1O 238396546 573444194 /nfs/dbraw/zinc/44/41/94/573444194.db2.gz MACAMXSQPPBCAW-UCORVYFPSA-N -1 0 170.164 0.738 10 0 ACAERM CC(Cl)=CC(=O)C(=O)[O-] 78364588 573444250 /nfs/dbraw/zinc/44/42/50/573444250.db2.gz NFCWTVKCDJVLNZ-UHFFFAOYSA-N -1 0 148.545 0.783 10 0 ACAERM [NH3+]Cc1cnc(C2CCC2)[nH]c1=O 107250191 573444344 /nfs/dbraw/zinc/44/43/44/573444344.db2.gz HBVLCQYQOJSWDA-UHFFFAOYSA-N -1 0 179.223 0.496 10 0 ACAERM CC(=O)C1=C(O)C(C)=C([O-])C1O 238396561 573444561 /nfs/dbraw/zinc/44/45/61/573444561.db2.gz MACAMXSQPPBCAW-WVZVXSGGSA-N -1 0 170.164 0.738 10 0 ACAERM Cn1cc2c(n1)[C@@H](C(=O)[O-])COC2 257816259 573447976 /nfs/dbraw/zinc/44/79/76/573447976.db2.gz DDUTUNQPWNNPIU-LURJTMIESA-N -1 0 182.179 0.119 10 0 ACAERM O=C([O-])c1cnc2n1CC[C@H](F)C2 257816268 573449027 /nfs/dbraw/zinc/44/90/27/573449027.db2.gz DEGVVMHVTRBCOR-YFKPBYRVSA-N -1 0 184.170 0.866 10 0 ACAERM Cc1coc([C@H](O)C(=O)[O-])c1 715808254 573447038 /nfs/dbraw/zinc/44/70/38/573447038.db2.gz SLJSHEUEDGWSPU-LURJTMIESA-N -1 0 156.137 0.706 10 0 ACAERM CN(C)c1cc(C(=O)[O-])on1 107249688 573447132 /nfs/dbraw/zinc/44/71/32/573447132.db2.gz VDANBRMZAHXGDA-UHFFFAOYSA-N -1 0 156.141 0.439 10 0 ACAERM CCn1cc(CC(=O)[O-])ccc1=O 257816279 573447192 /nfs/dbraw/zinc/44/71/92/573447192.db2.gz DEYNTIKKDMADQW-UHFFFAOYSA-N -1 0 181.191 0.495 10 0 ACAERM CO[C@H]1C[C@H]1C(=O)[N-]OC(C)C 689954715 573447420 /nfs/dbraw/zinc/44/74/20/573447420.db2.gz JBAPIANCAHIDGP-RQJHMYQMSA-N -1 0 173.212 0.478 10 0 ACAERM COc1ccc([C@@H](ON)C(=O)[O-])cc1 257811289 573447543 /nfs/dbraw/zinc/44/75/43/573447543.db2.gz BCJXPORKHUAUHH-MRVPVSSYSA-N -1 0 197.190 0.711 10 0 ACAERM CO[C@@H]1C[C@H]1C(=O)[N-]OC(C)C 689954711 573447556 /nfs/dbraw/zinc/44/75/56/573447556.db2.gz JBAPIANCAHIDGP-RNFRBKRXSA-N -1 0 173.212 0.478 10 0 ACAERM Cc1coc([C@@H](O)C(=O)[O-])c1 715808257 573447703 /nfs/dbraw/zinc/44/77/03/573447703.db2.gz SLJSHEUEDGWSPU-ZCFIWIBFSA-N -1 0 156.137 0.706 10 0 ACAERM CCCC1C(=O)N(C)N=C1[O-] 258656951 573447755 /nfs/dbraw/zinc/44/77/55/573447755.db2.gz DQSRULHILCWEDP-UHFFFAOYSA-N -1 0 156.185 0.784 10 0 ACAERM CCCN1C(=O)OCC[C@@H]1C(=O)[O-] 259453284 573448091 /nfs/dbraw/zinc/44/80/91/573448091.db2.gz WITUQJBRKODDHQ-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM C[C@H](N)c1ncc(C(=O)[O-])o1 107252203 573448111 /nfs/dbraw/zinc/44/81/11/573448111.db2.gz YJEXAUINRAHSMC-VKHMYHEASA-N -1 0 156.141 0.393 10 0 ACAERM NO[C@@H](C(=O)[O-])C1CCCCC1 257816219 573448134 /nfs/dbraw/zinc/44/81/34/573448134.db2.gz DCDMBVYTEJZTRP-SSDOTTSWSA-N -1 0 173.212 0.910 10 0 ACAERM O=C([O-])[C@H]1COc2ccc(O)cc2N1 259450037 573448322 /nfs/dbraw/zinc/44/83/22/573448322.db2.gz MKRRCUQBYOELEP-SSDOTTSWSA-N -1 0 195.174 0.650 10 0 ACAERM Cn1ncc(CC(=O)[O-])c1Cl 107250126 573448332 /nfs/dbraw/zinc/44/83/32/573448332.db2.gz DTAMPCWWNOICDI-UHFFFAOYSA-N -1 0 174.587 0.701 10 0 ACAERM C[C@@H](N)c1ncc(C(=O)[O-])o1 107252205 573448419 /nfs/dbraw/zinc/44/84/19/573448419.db2.gz YJEXAUINRAHSMC-GSVOUGTGSA-N -1 0 156.141 0.393 10 0 ACAERM CSc1nc(N)ncc1C(=O)[O-] 107250488 573448435 /nfs/dbraw/zinc/44/84/35/573448435.db2.gz ZLDBFOSYBUTVTQ-UHFFFAOYSA-N -1 0 185.208 0.479 10 0 ACAERM O=C([O-])C[C@@H]1COC(=O)N1C1CCC1 258348760 573448691 /nfs/dbraw/zinc/44/86/91/573448691.db2.gz VVCGXNQJJVFAPX-SSDOTTSWSA-N -1 0 199.206 0.834 10 0 ACAERM CS1(C)=NC(=N)[N-]C(=O)N=1 238399055 573448801 /nfs/dbraw/zinc/44/88/01/573448801.db2.gz GIMYLFPRUMOISN-UHFFFAOYSA-N -1 0 160.202 0.425 10 0 ACAERM O=C([O-])c1cnc2n1CC[C@@H](F)C2 257816267 573448899 /nfs/dbraw/zinc/44/88/99/573448899.db2.gz DEGVVMHVTRBCOR-RXMQYKEDSA-N -1 0 184.170 0.866 10 0 ACAERM CCCN1C(=O)OCC[C@H]1C(=O)[O-] 259453283 573448913 /nfs/dbraw/zinc/44/89/13/573448913.db2.gz WITUQJBRKODDHQ-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM C[C@H](C(=O)[O-])c1ncon1 83267718 573448962 /nfs/dbraw/zinc/44/89/62/573448962.db2.gz OSJGCHYIMXTGJN-VKHMYHEASA-N -1 0 142.114 0.258 10 0 ACAERM Cc1[nH][nH]c(=O)c1C1(C(=O)[O-])CC1 83274616 573449079 /nfs/dbraw/zinc/44/90/79/573449079.db2.gz AWOFPAAJRXHSMR-UHFFFAOYSA-N -1 0 182.179 0.540 10 0 ACAERM Cn1cc2c(n1)[C@H](C(=O)[O-])COC2 257816260 573449194 /nfs/dbraw/zinc/44/91/94/573449194.db2.gz DDUTUNQPWNNPIU-ZCFIWIBFSA-N -1 0 182.179 0.119 10 0 ACAERM NO[C@H](C(=O)[O-])C1CCCCC1 257816220 573449377 /nfs/dbraw/zinc/44/93/77/573449377.db2.gz DCDMBVYTEJZTRP-ZETCQYMHSA-N -1 0 173.212 0.910 10 0 ACAERM Cn1cc(C2(C(=O)[O-])CC2)c(=O)[nH]1 83274615 573449698 /nfs/dbraw/zinc/44/96/98/573449698.db2.gz GBOIVKQWODLERX-UHFFFAOYSA-N -1 0 182.179 0.242 10 0 ACAERM CC(=O)NCCCNC(=S)[S-] 142529858 573450173 /nfs/dbraw/zinc/45/01/73/573450173.db2.gz NGZLXEQOSFJJER-UHFFFAOYSA-N -1 0 192.309 0.317 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2OCOC[C@H]21 211763803 573450423 /nfs/dbraw/zinc/45/04/23/573450423.db2.gz ZHMSAIDAVHUNGX-VQVTYTSYSA-N -1 0 172.180 0.470 10 0 ACAERM CCOc1cc(CC(=O)[O-])no1 83271595 573450804 /nfs/dbraw/zinc/45/08/04/573450804.db2.gz XDFWAMOIOIOQLZ-UHFFFAOYSA-N -1 0 171.152 0.700 10 0 ACAERM CC[C@]1(C(=O)[O-])CC(=O)NC12CC2 257817062 573450889 /nfs/dbraw/zinc/45/08/89/573450889.db2.gz DMTYVRBNFRXMGU-MRVPVSSYSA-N -1 0 183.207 0.520 10 0 ACAERM O=C([O-])C/C=C\CN1CCOCC1 258352235 573451073 /nfs/dbraw/zinc/45/10/73/573451073.db2.gz YOIVCIUSVDEUDJ-UPHRSURJSA-N -1 0 185.223 0.350 10 0 ACAERM Cn1ccnc1[C@@](C)(F)C(=O)[O-] 107256467 573451648 /nfs/dbraw/zinc/45/16/48/573451648.db2.gz KZPHLJNNALKHFJ-SSDOTTSWSA-N -1 0 172.159 0.689 10 0 ACAERM COC(=O)Cc1ncc(F)c(=O)[n-]1 238401030 573452210 /nfs/dbraw/zinc/45/22/10/573452210.db2.gz AYBKEZCIAXJLSP-UHFFFAOYSA-N -1 0 186.142 0.037 10 0 ACAERM CC(C)n1nc(CO)[n-]c1=O 259451959 573452282 /nfs/dbraw/zinc/45/22/82/573452282.db2.gz VOZPMDJJMQNEFA-UHFFFAOYSA-N -1 0 157.173 0.057 10 0 ACAERM Cn1ccnc1[C@](C)(F)C(=O)[O-] 107256471 573452325 /nfs/dbraw/zinc/45/23/25/573452325.db2.gz KZPHLJNNALKHFJ-ZETCQYMHSA-N -1 0 172.159 0.689 10 0 ACAERM [NH3+]C(C1(C(=O)[O-])CC1)C1(C(=O)[O-])CC1 257816899 573452466 /nfs/dbraw/zinc/45/24/66/573452466.db2.gz CCZJAGVJIBNLSQ-UHFFFAOYSA-N -1 0 199.206 0.043 10 0 ACAERM O=C([O-])C[C@H]1COC(=O)N1C1CCC1 258348764 573452472 /nfs/dbraw/zinc/45/24/72/573452472.db2.gz VVCGXNQJJVFAPX-ZETCQYMHSA-N -1 0 199.206 0.834 10 0 ACAERM CC[C@@]1(C(=O)[O-])CC(=O)NC12CC2 257817065 573452610 /nfs/dbraw/zinc/45/26/10/573452610.db2.gz DMTYVRBNFRXMGU-QMMMGPOBSA-N -1 0 183.207 0.520 10 0 ACAERM Cc1c(N)c(C)n(C)c(=O)c1C(=O)[O-] 257816806 573452647 /nfs/dbraw/zinc/45/26/47/573452647.db2.gz DOPWCWVZSASVIZ-UHFFFAOYSA-N -1 0 196.206 0.283 10 0 ACAERM CC(=O)O[C@@H](C)/C=C/C(=O)[O-] 142530049 573452859 /nfs/dbraw/zinc/45/28/59/573452859.db2.gz OHEXDFZEIIKJMG-BHYDHMSTSA-N -1 0 158.153 0.579 10 0 ACAERM COc1ncc(C(C)=O)cc1C(=O)[O-] 238401006 573453120 /nfs/dbraw/zinc/45/31/20/573453120.db2.gz WPNBTXOMFFSUSA-UHFFFAOYSA-N -1 0 195.174 0.991 10 0 ACAERM CC1=C(CC(=O)[O-])C(=O)O[C@H]1C 238400951 573453226 /nfs/dbraw/zinc/45/32/26/573453226.db2.gz PWPDYXNOZPEVSJ-YFKPBYRVSA-N -1 0 170.164 0.723 10 0 ACAERM CN1C(=O)O[C@@H](C2CC2)[C@H]1C(=O)[O-] 258365763 573454160 /nfs/dbraw/zinc/45/41/60/573454160.db2.gz WUGBDUKRHFNIPQ-WDSKDSINSA-N -1 0 185.179 0.300 10 0 ACAERM COc1ccc([C@@H](N)C(=O)[O-])o1 238400922 573454403 /nfs/dbraw/zinc/45/44/03/573454403.db2.gz CEUDEITYLLMJMZ-ZCFIWIBFSA-N -1 0 171.152 0.373 10 0 ACAERM Nc1nc(C(=O)[O-])nc2c1CCCC2 257817669 573456736 /nfs/dbraw/zinc/45/67/36/573456736.db2.gz DVZXDRPGCQNOBS-UHFFFAOYSA-N -1 0 193.206 0.636 10 0 ACAERM COC1=NO[C@@]2(CC[C@@H](C(=O)[O-])C2)C1 257814367 573455555 /nfs/dbraw/zinc/45/55/55/573455555.db2.gz BEXFPZVZCAYIRA-HZGVNTEJSA-N -1 0 199.206 0.990 10 0 ACAERM CC[C@@H](C#N)N1CC([C@@H](C)C(=O)[O-])C1 130169414 573455750 /nfs/dbraw/zinc/45/57/50/573455750.db2.gz WTXMHWJNCIBPDN-APPZFPTMSA-N -1 0 196.250 0.941 10 0 ACAERM Cc1nc(CC(=O)[O-])nc2c1COC2 257817700 573455849 /nfs/dbraw/zinc/45/58/49/573455849.db2.gz DWZLSRVBBHEDRK-UHFFFAOYSA-N -1 0 194.190 0.442 10 0 ACAERM C[C@@H]1OC(=O)C=C([O-])C1(C)C 238401538 573456072 /nfs/dbraw/zinc/45/60/72/573456072.db2.gz TWWRTEDMZBPNGF-YFKPBYRVSA-N -1 0 156.181 0.917 10 0 ACAERM CN1C(=O)O[C@H](C2CC2)[C@@H]1C(=O)[O-] 258365758 573456127 /nfs/dbraw/zinc/45/61/27/573456127.db2.gz WUGBDUKRHFNIPQ-PHDIDXHHSA-N -1 0 185.179 0.300 10 0 ACAERM CC[C@]1(C)CC(=O)N(CC(=O)[O-])O1 257817947 573456257 /nfs/dbraw/zinc/45/62/57/573456257.db2.gz DVYXVERVQMOEPS-MRVPVSSYSA-N -1 0 187.195 0.404 10 0 ACAERM COC1=NO[C@]2(CC[C@H](C(=O)[O-])C2)C1 257814371 573457978 /nfs/dbraw/zinc/45/79/78/573457978.db2.gz BEXFPZVZCAYIRA-RCOVLWMOSA-N -1 0 199.206 0.990 10 0 ACAERM C[C@@H]1OC(=O)C[C@]1(C)C(=O)[O-] 238402501 573457987 /nfs/dbraw/zinc/45/79/87/573457987.db2.gz LWXWKXGQGIZBRR-FFWSUHOLSA-N -1 0 158.153 0.413 10 0 ACAERM Cn1[n-]c(=O)c2c[nH+]cc(C(=O)[O-])c21 257814213 573458054 /nfs/dbraw/zinc/45/80/54/573458054.db2.gz CKYUQRCRUALGDP-UHFFFAOYSA-N -1 0 193.162 0.372 10 0 ACAERM CCc1cn2cc(C(=O)[O-])ncc2n1 257814164 573458966 /nfs/dbraw/zinc/45/89/66/573458966.db2.gz CISAUHNDTLVAMA-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM COc1ccc2c(n1)C[C@@H](C(=O)[O-])C2 238402497 573460493 /nfs/dbraw/zinc/46/04/93/573460493.db2.gz FTRRYVLOYYEZGO-ZETCQYMHSA-N -1 0 193.202 0.890 10 0 ACAERM C/C=C/C=C\C(=O)NC/C=C/C(=O)[O-] 308591832 573461515 /nfs/dbraw/zinc/46/15/15/573461515.db2.gz PITLWCBZQTWLTR-YOUMKCDSSA-N -1 0 195.218 0.876 10 0 ACAERM C[C@@H]1CCC[C@@H](C(=O)[O-])[C@@H]1O 238404946 573461586 /nfs/dbraw/zinc/46/15/86/573461586.db2.gz KJZMWJLIYFMTSD-FSDSQADBSA-N -1 0 158.197 0.868 10 0 ACAERM CSCC[S@@](=O)CCC(=O)[O-] 130174446 573461603 /nfs/dbraw/zinc/46/16/03/573461603.db2.gz LTGXALQRJTYPEA-LLVKDONJSA-N -1 0 196.293 0.573 10 0 ACAERM C[C@H]1N[C@H](C(=O)[O-])CC1(F)F 107270090 573461660 /nfs/dbraw/zinc/46/16/60/573461660.db2.gz BGHFPKGIAOYQKM-DMTCNVIQSA-N -1 0 165.139 0.457 10 0 ACAERM C/C=C/C=C/C(=O)NC/C=C\C(=O)[O-] 308591831 573461685 /nfs/dbraw/zinc/46/16/85/573461685.db2.gz PITLWCBZQTWLTR-VIHWOABNSA-N -1 0 195.218 0.876 10 0 ACAERM C[C@@H]1C=C[C@]2(C)OC(=O)[C@@H](C(=O)[O-])[C@@H]12 238405150 573461762 /nfs/dbraw/zinc/46/17/62/573461762.db2.gz BHYXSZFGYMXTRR-IBNKKVAHSA-N -1 0 196.202 0.825 10 0 ACAERM C[C@@H]1N[C@H](C(=O)[O-])CC1(F)F 107270091 573461823 /nfs/dbraw/zinc/46/18/23/573461823.db2.gz BGHFPKGIAOYQKM-IMJSIDKUSA-N -1 0 165.139 0.457 10 0 ACAERM Cc1cc(N)c(C(=O)[O-])nc1N(C)C 257815186 573461941 /nfs/dbraw/zinc/46/19/41/573461941.db2.gz CWCMAVZMCNQCGJ-UHFFFAOYSA-N -1 0 195.222 0.736 10 0 ACAERM CC1COC(C)(CC(=O)[O-])OC1 258372232 573461987 /nfs/dbraw/zinc/46/19/87/573461987.db2.gz XFZPNYUWKNWTDO-UHFFFAOYSA-N -1 0 174.196 0.860 10 0 ACAERM C[C@@H]1OC(=O)[C@@H]2[C@@H](C(=O)[O-])CC=C[C@H]12 238404659 573461993 /nfs/dbraw/zinc/46/19/93/573461993.db2.gz HYBNULSEECDLTB-YWIQKCBGSA-N -1 0 196.202 0.825 10 0 ACAERM CCOc1ncc(C(=O)[O-])n1C 258370274 573462039 /nfs/dbraw/zinc/46/20/39/573462039.db2.gz ZZUXSAFJTLNKPZ-UHFFFAOYSA-N -1 0 170.168 0.517 10 0 ACAERM C[C@@H]1C=C[C@H](CO)[C@@H]1C(=O)[O-] 238404628 573462085 /nfs/dbraw/zinc/46/20/85/573462085.db2.gz CSIZFVAGCCIJNF-FSDSQADBSA-N -1 0 156.181 0.502 10 0 ACAERM O=C([O-])c1n[nH]c2c1CC[C@H](F)C2 107268755 573462131 /nfs/dbraw/zinc/46/21/31/573462131.db2.gz BGFPIERGNZDKAW-BYPYZUCNSA-N -1 0 184.170 0.935 10 0 ACAERM CSCc1cnc(C(=O)[O-])n1C 258032059 573462217 /nfs/dbraw/zinc/46/22/17/573462217.db2.gz DSNQDPJBLWPWAS-UHFFFAOYSA-N -1 0 186.236 0.981 10 0 ACAERM O=C([O-])c1n[nH]c2c1CC[C@@H](F)C2 107268759 573462227 /nfs/dbraw/zinc/46/22/27/573462227.db2.gz BGFPIERGNZDKAW-SCSAIBSYSA-N -1 0 184.170 0.935 10 0 ACAERM Nc1cc(C(=O)[S-])sn1 258034152 573462281 /nfs/dbraw/zinc/46/22/81/573462281.db2.gz DBCMPKKXOCHQCF-UHFFFAOYSA-N -1 0 160.223 0.795 10 0 ACAERM CCO[C@]1(C(=O)[O-])CO[C@H](C)C1 401899702 573462375 /nfs/dbraw/zinc/46/23/75/573462375.db2.gz COHQAXMNLDUWPJ-SVRRBLITSA-N -1 0 174.196 0.655 10 0 ACAERM Cn1nnc(C(=O)[O-])c1C(C)(C)F 107271767 573462507 /nfs/dbraw/zinc/46/25/07/573462507.db2.gz ARDPORXCACMWSX-UHFFFAOYSA-N -1 0 187.174 0.718 10 0 ACAERM CONCc1cc([O-])ccc1C=O 258032989 573462577 /nfs/dbraw/zinc/46/25/77/573462577.db2.gz PINLEYKKGDMHBA-UHFFFAOYSA-N -1 0 181.191 0.856 10 0 ACAERM [NH3+][C@](CF)(C(=O)[O-])c1ccccc1 257814983 573462731 /nfs/dbraw/zinc/46/27/31/573462731.db2.gz CRBDJQZNOFYNDM-VIFPVBQESA-N -1 0 183.182 0.895 10 0 ACAERM C[C@@H]1CCC[C@@H](C(=O)C(=O)[O-])C1=O 238404437 573462743 /nfs/dbraw/zinc/46/27/43/573462743.db2.gz ADDJEXJBAAODQY-PHDIDXHHSA-N -1 0 184.191 0.645 10 0 ACAERM C[C@@H]1OC(=O)[C@H](C)[C@@H]1CC(=O)[O-] 238405035 573462766 /nfs/dbraw/zinc/46/27/66/573462766.db2.gz SNJXPZKVLWSZRK-SRQIZXRXSA-N -1 0 172.180 0.659 10 0 ACAERM O=C([O-])[C@]1(O)CCc2c(O)cccc21 257815212 573462967 /nfs/dbraw/zinc/46/29/67/573462967.db2.gz CWUYZWIXVNWXNQ-JTQLQIEISA-N -1 0 194.186 0.611 10 0 ACAERM CC[C@H]1CN=C(C(=O)[O-])O1 258373869 573463081 /nfs/dbraw/zinc/46/30/81/573463081.db2.gz XHLIYYSAKWVSGO-BYPYZUCNSA-N -1 0 143.142 0.278 10 0 ACAERM O=C([O-])c1csccc1=O 139767957 573463180 /nfs/dbraw/zinc/46/31/80/573463180.db2.gz FDBYUDNDABZDBT-UHFFFAOYSA-N -1 0 156.162 0.807 10 0 ACAERM CCO[C@@]1(C(=O)[O-])CO[C@H](C)C1 401899700 573463218 /nfs/dbraw/zinc/46/32/18/573463218.db2.gz COHQAXMNLDUWPJ-HTRCEHHLSA-N -1 0 174.196 0.655 10 0 ACAERM C[C@@H]1N[C@@H](C(=O)[O-])CC1(F)F 107270087 573463321 /nfs/dbraw/zinc/46/33/21/573463321.db2.gz BGHFPKGIAOYQKM-IUYQGCFVSA-N -1 0 165.139 0.457 10 0 ACAERM CC[C@@H]1CN=C(C(=O)[O-])O1 258373873 573463405 /nfs/dbraw/zinc/46/34/05/573463405.db2.gz XHLIYYSAKWVSGO-SCSAIBSYSA-N -1 0 143.142 0.278 10 0 ACAERM C[C@@H]1OC(=O)[C@H](CC(=O)[O-])[C@@H]1C 238405122 573463468 /nfs/dbraw/zinc/46/34/68/573463468.db2.gz YHVMAIIKRMVWFE-NGJCXOISSA-N -1 0 172.180 0.659 10 0 ACAERM Cn1nc(C(=O)[O-])c2c1C[C@@H](F)CC2 107268769 573463477 /nfs/dbraw/zinc/46/34/77/573463477.db2.gz IQUTUPUKTRTNDL-YFKPBYRVSA-N -1 0 198.197 0.945 10 0 ACAERM COC(=O)c1cccc(O)c1C(=O)[O-] 238403940 573463607 /nfs/dbraw/zinc/46/36/07/573463607.db2.gz LVTCLEGCHOBXLJ-UHFFFAOYSA-N -1 0 196.158 0.877 10 0 ACAERM O=C([O-])CN1C(=O)N[C@H]2CCCC[C@H]21 257814894 573463645 /nfs/dbraw/zinc/46/36/45/573463645.db2.gz BJTXGRDTTNWHEM-NKWVEPMBSA-N -1 0 198.222 0.407 10 0 ACAERM CN1CC[C@@](F)(C(F)(F)C(=O)[O-])C1 257814740 573463672 /nfs/dbraw/zinc/46/36/72/573463672.db2.gz CQIBZGJXCXPQDI-LURJTMIESA-N -1 0 197.156 0.750 10 0 ACAERM O=C([O-])c1ncc2c(n1)COCC2 257814541 573463713 /nfs/dbraw/zinc/46/37/13/573463713.db2.gz CLDZLHXKIYDOGZ-UHFFFAOYSA-N -1 0 180.163 0.248 10 0 ACAERM CC(C)(F)c1n[nH]nc1C(=O)[O-] 107271775 573463976 /nfs/dbraw/zinc/46/39/76/573463976.db2.gz SAJNOYHPCZLTRQ-UHFFFAOYSA-N -1 0 173.147 0.708 10 0 ACAERM O=C([O-])CN1C(=O)N[C@@H]2CCCC[C@H]21 257814895 573464011 /nfs/dbraw/zinc/46/40/11/573464011.db2.gz BJTXGRDTTNWHEM-RNFRBKRXSA-N -1 0 198.222 0.407 10 0 ACAERM O=C1N[C@@H](C(=O)[O-])CCS1 139510425 573464076 /nfs/dbraw/zinc/46/40/76/573464076.db2.gz SMEQJFVDCXZTHM-GSVOUGTGSA-N -1 0 161.182 0.286 10 0 ACAERM O=C([O-])C1=NC[C@H](C2CC2)O1 258380351 573464085 /nfs/dbraw/zinc/46/40/85/573464085.db2.gz XTDXERDQTSMKJC-RXMQYKEDSA-N -1 0 155.153 0.278 10 0 ACAERM [NH3+][C@@](CF)(C(=O)[O-])c1ccccc1 257814982 573464153 /nfs/dbraw/zinc/46/41/53/573464153.db2.gz CRBDJQZNOFYNDM-SECBINFHSA-N -1 0 183.182 0.895 10 0 ACAERM C[C@@H]1CCC[C@@H](C(=O)[O-])c2nnnn21 238405018 573464174 /nfs/dbraw/zinc/46/41/74/573464174.db2.gz HPSNJDGOIZGKGZ-PHDIDXHHSA-N -1 0 196.210 0.586 10 0 ACAERM CCN(CC)C(=O)C[C@H](C)C(=O)[O-] 258660290 573464878 /nfs/dbraw/zinc/46/48/78/573464878.db2.gz GPJHJZAIAZPDLB-ZETCQYMHSA-N -1 0 187.239 0.966 10 0 ACAERM O=C([O-])COc1c(O)cccc1O 224152499 573465514 /nfs/dbraw/zinc/46/55/14/573465514.db2.gz YYMIMOVMRFXLPL-UHFFFAOYSA-N -1 0 184.147 0.561 10 0 ACAERM COc1cnc(CC(=O)[O-])c(O)c1 238404128 573465639 /nfs/dbraw/zinc/46/56/39/573465639.db2.gz IPIDCCTXBLQNDK-UHFFFAOYSA-N -1 0 183.163 0.423 10 0 ACAERM O=C([O-])c1oncc1[C@@H]1CCOC1 257815505 573465810 /nfs/dbraw/zinc/46/58/10/573465810.db2.gz CVPPPLUDKQQVCJ-RXMQYKEDSA-N -1 0 183.163 0.877 10 0 ACAERM Cn1oc(=O)c2cc(C(=O)[O-])ccc21 257815620 573465945 /nfs/dbraw/zinc/46/59/45/573465945.db2.gz DBWQNJMDPLWJRU-UHFFFAOYSA-N -1 0 193.158 0.830 10 0 ACAERM CN1C(=O)C[C@H](C(=O)[O-])[C@H]1C(C)(C)C 107273896 573466063 /nfs/dbraw/zinc/46/60/63/573466063.db2.gz NETGGAYHGOYAJI-XPUUQOCRSA-N -1 0 199.250 0.964 10 0 ACAERM CCn1c(C[NH3+])cnc1C(=O)[O-] 258356921 573466107 /nfs/dbraw/zinc/46/61/07/573466107.db2.gz YWKLDIZXEUYLQN-UHFFFAOYSA-N -1 0 169.184 0.060 10 0 ACAERM O=C([O-])c1cnc(C[C@H]2CCOC2)o1 258036832 573466138 /nfs/dbraw/zinc/46/61/38/573466138.db2.gz KEYOUZQXKDXEHP-ZCFIWIBFSA-N -1 0 197.190 0.952 10 0 ACAERM CCN(CC)C(=O)C[C@@H](C)C(=O)[O-] 258660288 573466209 /nfs/dbraw/zinc/46/62/09/573466209.db2.gz GPJHJZAIAZPDLB-SSDOTTSWSA-N -1 0 187.239 0.966 10 0 ACAERM C[C@@H]1C=C[C@H](CC(=O)[O-])[C@@H]1CO 238404557 573466235 /nfs/dbraw/zinc/46/62/35/573466235.db2.gz NRKNIKBOYSGIMR-BWZBUEFSSA-N -1 0 170.208 0.892 10 0 ACAERM C[C@@H]1OC(=O)[C@H](C(=O)[O-])[C@@H]1C 238404954 573466308 /nfs/dbraw/zinc/46/63/08/573466308.db2.gz RWDRYZXHQHEJIV-WISUUJSJSA-N -1 0 158.153 0.269 10 0 ACAERM CC(=O)Cn1cc([O-])cn1 258036258 573466309 /nfs/dbraw/zinc/46/63/09/573466309.db2.gz SOZZWFKIMJYPSX-UHFFFAOYSA-N -1 0 140.142 0.178 10 0 ACAERM O=C([O-])c1oncc1[C@H]1CCOC1 257815506 573466381 /nfs/dbraw/zinc/46/63/81/573466381.db2.gz CVPPPLUDKQQVCJ-YFKPBYRVSA-N -1 0 183.163 0.877 10 0 ACAERM C[C@@H]1OC(=O)[C@@H](CC(=O)[O-])[C@@H]1C 238403935 573466437 /nfs/dbraw/zinc/46/64/37/573466437.db2.gz YHVMAIIKRMVWFE-SRQIZXRXSA-N -1 0 172.180 0.659 10 0 ACAERM O=C1N=CNC1=Cc1ccc(O)cc1 100492528 573466531 /nfs/dbraw/zinc/46/65/31/573466531.db2.gz ZMVOPQRTIGXZKI-WEVVVXLNSA-N -1 0 188.186 0.891 10 0 ACAERM CCn1c(COC)cnc1C(=O)[O-] 258356870 573466574 /nfs/dbraw/zinc/46/65/74/573466574.db2.gz YVZYXZGEEWHCHG-UHFFFAOYSA-N -1 0 184.195 0.748 10 0 ACAERM Cc1cnc2c(C)nnn2c1C(=O)[O-] 257815583 573466702 /nfs/dbraw/zinc/46/67/02/573466702.db2.gz CZJJIIOPQMMZOT-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM Nc1cnc2c(c1C(=O)[O-])OCO2 257815751 573466822 /nfs/dbraw/zinc/46/68/22/573466822.db2.gz CXAJOONZEPEMNZ-UHFFFAOYSA-N -1 0 182.135 0.091 10 0 ACAERM CC1=NC[C@@H](CC(=O)[O-])O1 258389688 573467000 /nfs/dbraw/zinc/46/70/00/573467000.db2.gz YJVBMTMNNPFENM-RXMQYKEDSA-N -1 0 143.142 0.278 10 0 ACAERM CN1C(=O)C[C@@H](C(=O)[O-])[C@H]1C(C)(C)C 107273891 573467002 /nfs/dbraw/zinc/46/70/02/573467002.db2.gz NETGGAYHGOYAJI-SVRRBLITSA-N -1 0 199.250 0.964 10 0 ACAERM O=C1N[C@H](C(=O)[O-])CCS1 139510307 573466835 /nfs/dbraw/zinc/46/68/35/573466835.db2.gz SMEQJFVDCXZTHM-VKHMYHEASA-N -1 0 161.182 0.286 10 0 ACAERM O=C([O-])c1ncn2c1CCC[C@@H]2O 258387701 573466902 /nfs/dbraw/zinc/46/69/02/573466902.db2.gz UBEPQFJLXGYXPQ-LURJTMIESA-N -1 0 182.179 0.409 10 0 ACAERM C[C@@H]1CSC(=S)[N-][C@]1(C)O 238414110 573477364 /nfs/dbraw/zinc/47/73/64/573477364.db2.gz NWGXOXFBYZTTGS-INEUFUBQSA-N -1 0 177.294 0.952 10 0 ACAERM CCOC(=O)[C@H]1[C@@H](C(=O)[O-])C12CC2 259465529 573471012 /nfs/dbraw/zinc/47/10/12/573471012.db2.gz APGHTNQLISRCTH-NTSWFWBYSA-N -1 0 184.191 0.660 10 0 ACAERM CCCC1=C([O-])C(C(=O)OC)N=N1 259462842 573471223 /nfs/dbraw/zinc/47/12/23/573471223.db2.gz AILKXLWEZBKQLE-UHFFFAOYSA-N -1 0 184.195 0.854 10 0 ACAERM C[C@@H]1OC=C(C(=O)[O-])[C@H]2CC(=O)C[C@H]12 238408744 573471234 /nfs/dbraw/zinc/47/12/34/573471234.db2.gz LSVVTVPZKKMLOP-ARDNSNSESA-N -1 0 196.202 0.969 10 0 ACAERM C[C@H]1OCC[C@@H]1Nc1nnc(CN)o1 235602786 573471349 /nfs/dbraw/zinc/47/13/49/573471349.db2.gz MRYXBRLHRZXTPU-RITPCOANSA-N -1 0 198.226 0.118 10 0 ACAERM CC(=O)c1[n-]n(C)c(=O)c1C 107285202 573471724 /nfs/dbraw/zinc/47/17/24/573471724.db2.gz IDUBXVFYHNISNW-UHFFFAOYSA-N -1 0 154.169 0.224 10 0 ACAERM C[C@H]1CCC[C@@]1(C(=O)[O-])N(C)C=O 83394080 573476727 /nfs/dbraw/zinc/47/67/27/573476727.db2.gz ORRWMXJACHJOTR-IONNQARKSA-N -1 0 185.223 0.718 10 0 ACAERM Cc1c(C=O)[n-][nH]c1=O 107284383 573475981 /nfs/dbraw/zinc/47/59/81/573475981.db2.gz HGBCSNOKYYRLTO-UHFFFAOYSA-N -1 0 126.115 0.236 10 0 ACAERM COCc1ncc(C(=O)[O-])o1 75085137 573476483 /nfs/dbraw/zinc/47/64/83/573476483.db2.gz FXTIBCTXRXEZNM-UHFFFAOYSA-N -1 0 157.125 0.519 10 0 ACAERM NO[C@@H](C(=O)[O-])c1ccccc1O 257818398 573476496 /nfs/dbraw/zinc/47/64/96/573476496.db2.gz DYNIOXHGQBZHSY-SSDOTTSWSA-N -1 0 183.163 0.408 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])CCC[C@H]1C 83394024 573478928 /nfs/dbraw/zinc/47/89/28/573478928.db2.gz VVCLNBDJSLFGTL-MUWHJKNJSA-N -1 0 185.223 0.766 10 0 ACAERM NO[C@H](C(=O)[O-])c1ccccc1O 257818400 573476540 /nfs/dbraw/zinc/47/65/40/573476540.db2.gz DYNIOXHGQBZHSY-ZETCQYMHSA-N -1 0 183.163 0.408 10 0 ACAERM NCc1nnc([N-]CC(F)(F)F)o1 236251253 573475963 /nfs/dbraw/zinc/47/59/63/573475963.db2.gz STAVSJNAHJRPAG-UHFFFAOYSA-N -1 0 196.132 0.503 10 0 ACAERM C[C@H](CC(=O)[O-])c1cc(=O)o[nH]1 107224888 573477328 /nfs/dbraw/zinc/47/73/28/573477328.db2.gz MOQSUSSRQCGRSU-SCSAIBSYSA-N -1 0 171.152 0.958 10 0 ACAERM C[C@@H]1CC(=O)NCC(C)(C)[C@@H]1C(=O)[O-] 238411654 573475900 /nfs/dbraw/zinc/47/59/00/573475900.db2.gz BPCPELFKYYFXLF-SVRRBLITSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H]1CC(=O)NCC(C)(C)[C@H]1C(=O)[O-] 238411665 573475976 /nfs/dbraw/zinc/47/59/76/573475976.db2.gz BPCPELFKYYFXLF-HTRCEHHLSA-N -1 0 199.250 0.869 10 0 ACAERM Cc1cc2cc(C(=O)[O-])nc(N)n2n1 258037643 573475998 /nfs/dbraw/zinc/47/59/98/573475998.db2.gz PTYZRABVFBJFBT-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM C[C@H]1CCC[C@@]1(NC=O)C(=O)[O-] 83394121 573476083 /nfs/dbraw/zinc/47/60/83/573476083.db2.gz NSFAVMXVOJADHX-XPUUQOCRSA-N -1 0 171.196 0.376 10 0 ACAERM Cc1c(C=O)[n-]n(C)c1=O 107284680 573476119 /nfs/dbraw/zinc/47/61/19/573476119.db2.gz RLRUTYABVKWUPO-UHFFFAOYSA-N -1 0 140.142 0.247 10 0 ACAERM NO[C@H](C(=O)[O-])c1cccc(O)c1 257818499 573476188 /nfs/dbraw/zinc/47/61/88/573476188.db2.gz FANWRROZZLMAAB-ZETCQYMHSA-N -1 0 183.163 0.408 10 0 ACAERM COc1cc(CC(=O)[O-])ncn1 75085372 573476212 /nfs/dbraw/zinc/47/62/12/573476212.db2.gz HAUCUHJEZARYPJ-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM COc1ncnc([C@@H](C)C(=O)[O-])c1C 75087167 573476277 /nfs/dbraw/zinc/47/62/77/573476277.db2.gz KHDOUDCTMUPMDT-ZCFIWIBFSA-N -1 0 196.206 0.982 10 0 ACAERM NO[C@@H](C(=O)[O-])c1cccc(O)c1 257818497 573476293 /nfs/dbraw/zinc/47/62/93/573476293.db2.gz FANWRROZZLMAAB-SSDOTTSWSA-N -1 0 183.163 0.408 10 0 ACAERM CCN(CC)C(=S)OCC(=O)[O-] 238234451 573476348 /nfs/dbraw/zinc/47/63/48/573476348.db2.gz SLXIBORTPBZCEI-UHFFFAOYSA-N -1 0 191.252 0.714 10 0 ACAERM C[C@@H]1CCC[C@@]1(NC=O)C(=O)[O-] 83394119 573476425 /nfs/dbraw/zinc/47/64/25/573476425.db2.gz NSFAVMXVOJADHX-SVRRBLITSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H]([NH3+])CC[C@@H](C)[P@@](=O)([O-])O 238413743 573476585 /nfs/dbraw/zinc/47/65/85/573476585.db2.gz NYMBGDHUMQDSFU-NTSWFWBYSA-N -1 0 181.172 0.680 10 0 ACAERM NO[C@H](CC(=O)[O-])c1ccccc1O 257818258 573476753 /nfs/dbraw/zinc/47/67/53/573476753.db2.gz FAEKGUFLQKWWLS-MRVPVSSYSA-N -1 0 197.190 0.798 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(N)ncn1 107286356 573476812 /nfs/dbraw/zinc/47/68/12/573476812.db2.gz VPPHVCOBFORCOW-SCSAIBSYSA-N -1 0 167.168 0.247 10 0 ACAERM COCc1nc(CCC(=O)[O-])no1 75086344 573476879 /nfs/dbraw/zinc/47/68/79/573476879.db2.gz ADNHEOMBBCEHDJ-UHFFFAOYSA-N -1 0 186.167 0.233 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)Cc1cn(C)cn1 308585086 573477648 /nfs/dbraw/zinc/47/76/48/573477648.db2.gz RKIRIJKPTMJCJQ-ZETCQYMHSA-N -1 0 197.238 0.325 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CCC[C@@H]1C 83394022 573477250 /nfs/dbraw/zinc/47/72/50/573477250.db2.gz VVCLNBDJSLFGTL-IMTBSYHQSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)c1[n-]oc(=O)c1C 107286055 573477267 /nfs/dbraw/zinc/47/72/67/573477267.db2.gz MAMDGTNMHLDYHO-UHFFFAOYSA-N -1 0 141.126 0.891 10 0 ACAERM CSC1=NCC(C(=O)[O-])C(=O)N1 238414357 573477271 /nfs/dbraw/zinc/47/72/71/573477271.db2.gz LSYSRFHEUJFKTK-UHFFFAOYSA-N -1 0 188.208 0.163 10 0 ACAERM CC(=O)c1[n-]oc(=O)c1C 107285807 573477279 /nfs/dbraw/zinc/47/72/79/573477279.db2.gz NQAZOXXVWHXLTF-UHFFFAOYSA-N -1 0 141.126 0.479 10 0 ACAERM CO[C@]1(C)CCC(=O)CC1=O 238413476 573477626 /nfs/dbraw/zinc/47/76/26/573477626.db2.gz PDBYKIONNIYTSR-MRVPVSSYSA-N -1 0 156.181 0.714 10 0 ACAERM C[C@H]1CCC[C@]1(NC=O)C(=O)[O-] 83394117 573477982 /nfs/dbraw/zinc/47/79/82/573477982.db2.gz NSFAVMXVOJADHX-POYBYMJQSA-N -1 0 171.196 0.376 10 0 ACAERM COc1cc(CC(=O)[O-])nc(C)n1 75086013 573478042 /nfs/dbraw/zinc/47/80/42/573478042.db2.gz QUOUOJCXJPCCGG-UHFFFAOYSA-N -1 0 182.179 0.421 10 0 ACAERM COc1ncnc([C@H](C)C(=O)[O-])c1C 75087169 573478076 /nfs/dbraw/zinc/47/80/76/573478076.db2.gz KHDOUDCTMUPMDT-LURJTMIESA-N -1 0 196.206 0.982 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(N)ncn1 107286354 573478126 /nfs/dbraw/zinc/47/81/26/573478126.db2.gz VPPHVCOBFORCOW-BYPYZUCNSA-N -1 0 167.168 0.247 10 0 ACAERM C[C@H]1O[C@@](C)(C(=O)[O-])[C@H](C)CC1=O 238413887 573478205 /nfs/dbraw/zinc/47/82/05/573478205.db2.gz LIYDLZTZMPNGOZ-HCVRKRLWSA-N -1 0 186.207 0.844 10 0 ACAERM Cn1c(C(=O)[O-])nc2ccncc21 107289067 573478217 /nfs/dbraw/zinc/47/82/17/573478217.db2.gz MIDQOWDRKYWLMM-UHFFFAOYSA-N -1 0 177.163 0.667 10 0 ACAERM C[C@@H]1C(=O)C[C@@H](C)[C@H]1C(=O)[O-] 238414107 573478381 /nfs/dbraw/zinc/47/83/81/573478381.db2.gz ZBVOFXYEVKQKKV-WYDQCIBASA-N -1 0 156.181 0.932 10 0 ACAERM C[C@H](C(=O)[O-])C1=C(O)[C@H](C)CC1=O 238414392 573478528 /nfs/dbraw/zinc/47/85/28/573478528.db2.gz XKIICKDKAWAXCE-JCGDXUMPSA-N -1 0 184.191 0.501 10 0 ACAERM C[C@@H]1CSC(=S)[N-][C@@]1(C)O 238414091 573478546 /nfs/dbraw/zinc/47/85/46/573478546.db2.gz NWGXOXFBYZTTGS-XINAWCOVSA-N -1 0 177.294 0.952 10 0 ACAERM Cc1c(C=O)[n-]oc1=O 107285858 573478569 /nfs/dbraw/zinc/47/85/69/573478569.db2.gz XVKOSKHVWXQCOZ-UHFFFAOYSA-N -1 0 127.099 0.089 10 0 ACAERM CC1C(=O)ONC1=CC(=O)[O-] 107286028 573478619 /nfs/dbraw/zinc/47/86/19/573478619.db2.gz NCEQHYYPYXYQGP-UHFFFAOYSA-N -1 0 157.125 0.316 10 0 ACAERM Nc1cc(C(=O)[O-])nc(C2CC2)n1 107287349 573478677 /nfs/dbraw/zinc/47/86/77/573478677.db2.gz ZJOFYTNBSFSESC-UHFFFAOYSA-N -1 0 179.179 0.634 10 0 ACAERM Cn1cccc(C(C)(C)C(=O)[O-])c1=O 257818352 573478728 /nfs/dbraw/zinc/47/87/28/573478728.db2.gz FDYDSOXOHSZXAI-UHFFFAOYSA-N -1 0 195.218 0.748 10 0 ACAERM C[C@@H]1CCC[C@]1(C(=O)[O-])N(C)C=O 83394082 573478764 /nfs/dbraw/zinc/47/87/64/573478764.db2.gz ORRWMXJACHJOTR-APPZFPTMSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H]1CCC[C@]1(C(=O)[O-])N(C)C=O 83394085 573478973 /nfs/dbraw/zinc/47/89/73/573478973.db2.gz ORRWMXJACHJOTR-CBAPKCEASA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H]1CCC[C@]1(NC=O)C(=O)[O-] 83394115 573480471 /nfs/dbraw/zinc/48/04/71/573480471.db2.gz NSFAVMXVOJADHX-HTRCEHHLSA-N -1 0 171.196 0.376 10 0 ACAERM COc1cc([C@@H]([NH3+])C(=O)[O-])c[nH]1 238415111 573481888 /nfs/dbraw/zinc/48/18/88/573481888.db2.gz GNIRSAGHVLJRNS-ZCFIWIBFSA-N -1 0 170.168 0.108 10 0 ACAERM C[C@@H]1CC(=O)C([C@@H](C)C(=O)[O-])=C1O 238414384 573480089 /nfs/dbraw/zinc/48/00/89/573480089.db2.gz XKIICKDKAWAXCE-WYDQCIBASA-N -1 0 184.191 0.501 10 0 ACAERM CCCOCC[C@](C)(O)C(=O)[O-] 238240534 573480165 /nfs/dbraw/zinc/48/01/65/573480165.db2.gz UQQVNCBPHCOULY-QMMMGPOBSA-N -1 0 176.212 0.639 10 0 ACAERM Cc1nc(N)nc(C(=O)[O-])c1C 107290126 573480332 /nfs/dbraw/zinc/48/03/32/573480332.db2.gz LLUGXQYAEYWZQB-UHFFFAOYSA-N -1 0 167.168 0.374 10 0 ACAERM NO[C@H](CC(=O)[O-])C1CCCC1 257819643 573480339 /nfs/dbraw/zinc/48/03/39/573480339.db2.gz FKCHOWQJCHMPJY-SSDOTTSWSA-N -1 0 173.212 0.910 10 0 ACAERM COc1cc([C@@H]([NH3+])C(=O)[O-])cs1 238415312 573481484 /nfs/dbraw/zinc/48/14/84/573481484.db2.gz ZZISQKCGDKJOSB-ZCFIWIBFSA-N -1 0 187.220 0.841 10 0 ACAERM O=C([O-])C[C@H](C1CC1)n1cnnc1 130199984 573481826 /nfs/dbraw/zinc/48/18/26/573481826.db2.gz UBYJBSOKALNAAM-SSDOTTSWSA-N -1 0 181.195 0.704 10 0 ACAERM C[C@@H]1CCC[C@@](NO)(C(=O)[O-])C1 238415046 573482032 /nfs/dbraw/zinc/48/20/32/573482032.db2.gz GSWRXVXXXIRSPH-SVRRBLITSA-N -1 0 173.212 0.999 10 0 ACAERM CC1(C2(C(=O)[O-])CC2)COC1 258497617 573482303 /nfs/dbraw/zinc/48/23/03/573482303.db2.gz DKMHRTIBWSYJEK-UHFFFAOYSA-N -1 0 156.181 0.888 10 0 ACAERM Cc1nc2ncc(C)c(C(=O)[O-])n2n1 257819500 573482478 /nfs/dbraw/zinc/48/24/78/573482478.db2.gz FLFBXABPPKWDGK-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM C[C@@H]1O[C@@H](C)O[C@@H]1C(=O)[O-] 238415851 573482620 /nfs/dbraw/zinc/48/26/20/573482620.db2.gz TVXGIZDMPMMDQA-LMVFSUKVSA-N -1 0 146.142 0.221 10 0 ACAERM Cc1c([C@@H]2C[C@H]2C(=O)[O-])cnn1C 86552746 573482651 /nfs/dbraw/zinc/48/26/51/573482651.db2.gz HREVYAAHTWWSNE-RNFRBKRXSA-N -1 0 180.207 0.917 10 0 ACAERM C[C@@]12C=C[C@@H](CC1=O)[C@@H]2C(=O)[O-] 238415858 573482666 /nfs/dbraw/zinc/48/26/66/573482666.db2.gz GJQMHVPDLZGEFE-MTQIGAJGSA-N -1 0 166.176 0.852 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]2CNC(=O)N12 257819069 573482734 /nfs/dbraw/zinc/48/27/34/573482734.db2.gz FFNJTWAAFQMRBP-RITPCOANSA-N -1 0 184.195 0.017 10 0 ACAERM NOC[C@H](C(=O)[O-])c1ccccc1 257819594 573482795 /nfs/dbraw/zinc/48/27/95/573482795.db2.gz FJBKMPZPEFIQAB-QMMMGPOBSA-N -1 0 181.191 0.745 10 0 ACAERM C[C@@H]1O[C@@](C)(C(=O)[O-])[C@H](C)CC1=O 238415860 573482823 /nfs/dbraw/zinc/48/28/23/573482823.db2.gz LIYDLZTZMPNGOZ-QIOHGKGESA-N -1 0 186.207 0.844 10 0 ACAERM O=C([O-])C[C@H](C1CC1)N1CCNC1=O 130139396 573482938 /nfs/dbraw/zinc/48/29/38/573482938.db2.gz WJFPMMKHNQDIDX-SSDOTTSWSA-N -1 0 198.222 0.265 10 0 ACAERM COc1cc([C@@H]([NH3+])C(=O)[O-])co1 238415288 573483316 /nfs/dbraw/zinc/48/33/16/573483316.db2.gz VDOMVFQMTRLCNE-ZCFIWIBFSA-N -1 0 171.152 0.373 10 0 ACAERM Cn1ncc2c1CC[C@@H]2C(=O)[O-] 107297350 573484484 /nfs/dbraw/zinc/48/44/84/573484484.db2.gz JQRZIZSZDILTTJ-YFKPBYRVSA-N -1 0 166.180 0.535 10 0 ACAERM C[C@@H](O)CCCn1cc(C(=O)[O-])nn1 308597160 573484562 /nfs/dbraw/zinc/48/45/62/573484562.db2.gz ZKTKQXZEFFPZFD-ZCFIWIBFSA-N -1 0 199.210 0.137 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]2CNC(=O)N21 257819067 573484590 /nfs/dbraw/zinc/48/45/90/573484590.db2.gz FFNJTWAAFQMRBP-PHDIDXHHSA-N -1 0 184.195 0.017 10 0 ACAERM CCOC1=NO[C@H](CC(=O)[O-])C1 257819046 573484599 /nfs/dbraw/zinc/48/45/99/573484599.db2.gz FFCKZJANKCJQHE-YFKPBYRVSA-N -1 0 173.168 0.600 10 0 ACAERM [NH3+][C@@]1(C(=O)[O-])CCCC[C@H]1C(=O)[O-] 143125251 573484635 /nfs/dbraw/zinc/48/46/35/573484635.db2.gz BYYCHEAXOAYLEL-XNCJUZBTSA-N -1 0 187.195 0.043 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CCN1N=O 238416939 573486732 /nfs/dbraw/zinc/48/67/32/573486732.db2.gz SXCALQCRQWOIKI-RITPCOANSA-N -1 0 172.184 0.853 10 0 ACAERM Cc1n[n-]c(O)c2c(=O)cccc1-2 3632454 573486751 /nfs/dbraw/zinc/48/67/51/573486751.db2.gz ANUQVSBPJJQLSL-UHFFFAOYSA-N -1 0 176.175 0.937 10 0 ACAERM CC(C)Nc1n[nH]c(=O)cc1C(=O)[O-] 259469521 573486971 /nfs/dbraw/zinc/48/69/71/573486971.db2.gz NRPPGIGZJUWHHY-UHFFFAOYSA-N -1 0 197.194 0.701 10 0 ACAERM CC(C)n1cc(N)cc(C(=O)[O-])c1=O 257820068 573487095 /nfs/dbraw/zinc/48/70/95/573487095.db2.gz FPEZIENHIXPMID-UHFFFAOYSA-N -1 0 196.206 0.710 10 0 ACAERM Cc1nn(C)c2c1cc(C(=O)[O-])n2C 75120653 573487234 /nfs/dbraw/zinc/48/72/34/573487234.db2.gz KBOVKMMLHYDIHP-UHFFFAOYSA-N -1 0 193.206 0.918 10 0 ACAERM C[C@@H]1NC(=O)N2CCCC2=C1C(=O)[O-] 238416502 573487570 /nfs/dbraw/zinc/48/75/70/573487570.db2.gz NVFWQDZUHSJJPX-YFKPBYRVSA-N -1 0 196.206 0.533 10 0 ACAERM O=C([O-])c1n[nH]c2c1[C@@H](O)CC2 107303254 573487639 /nfs/dbraw/zinc/48/76/39/573487639.db2.gz ONEUKRCICCVBAB-BYPYZUCNSA-N -1 0 168.152 0.088 10 0 ACAERM CC(C)C1=C(C(=O)[O-])[C@H](C)NC(=O)N1 258679797 573487810 /nfs/dbraw/zinc/48/78/10/573487810.db2.gz WECLPFVAXLLWPW-YFKPBYRVSA-N -1 0 198.222 0.682 10 0 ACAERM NC(=O)C=C([O-])c1ccccn1 197362091 573487840 /nfs/dbraw/zinc/48/78/40/573487840.db2.gz DEROUHVQAYMVBJ-UHFFFAOYSA-N -1 0 164.164 0.140 10 0 ACAERM Cn1[nH]c2ccc(O)c-2c1C[NH3+] 107303728 573488203 /nfs/dbraw/zinc/48/82/03/573488203.db2.gz IEIVCKNOFDUPML-UHFFFAOYSA-N -1 0 165.196 0.008 10 0 ACAERM CCc1cc(F)nc(-c2cn[nH]n2)n1 689964310 573488217 /nfs/dbraw/zinc/48/82/17/573488217.db2.gz VGKWIZQXTSFAQT-UHFFFAOYSA-N -1 0 193.185 0.963 10 0 ACAERM CC(C)C1=C(C(=O)[O-])[C@@H](C)NC(=O)N1 258679792 573490301 /nfs/dbraw/zinc/49/03/01/573490301.db2.gz WECLPFVAXLLWPW-RXMQYKEDSA-N -1 0 198.222 0.682 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])COC1=O 238417004 573488270 /nfs/dbraw/zinc/48/82/70/573488270.db2.gz ZDVBTHKFGGAIQQ-RFZPGFLSSA-N -1 0 158.153 0.270 10 0 ACAERM O=C([O-])c1noc2c1[C@@H](O)CC2 107303200 573488361 /nfs/dbraw/zinc/48/83/61/573488361.db2.gz UGWGRQLETHIMEO-VKHMYHEASA-N -1 0 169.136 0.352 10 0 ACAERM NOC[C@@H](C(=O)[O-])c1cccc(F)c1 257820398 573488397 /nfs/dbraw/zinc/48/83/97/573488397.db2.gz DCNHQHZNSJHVLF-MRVPVSSYSA-N -1 0 199.181 0.884 10 0 ACAERM O=C([O-])c1noc2c1[C@H](O)CC2 107303204 573488422 /nfs/dbraw/zinc/48/84/22/573488422.db2.gz UGWGRQLETHIMEO-GSVOUGTGSA-N -1 0 169.136 0.352 10 0 ACAERM O=C([O-])Cc1noc2c1COC2 107298927 573488573 /nfs/dbraw/zinc/48/85/73/573488573.db2.gz XGAPALRKLLTRPY-UHFFFAOYSA-N -1 0 169.136 0.332 10 0 ACAERM O=C([O-])c1onc2c1[C@H](O)CC2 107303823 573488623 /nfs/dbraw/zinc/48/86/23/573488623.db2.gz ICJIQQZLCZAFBM-SCSAIBSYSA-N -1 0 169.136 0.352 10 0 ACAERM NC(=O)C=C([O-])c1ccncc1 197362659 573488649 /nfs/dbraw/zinc/48/86/49/573488649.db2.gz DOWOERSNOKFOGJ-UHFFFAOYSA-N -1 0 164.164 0.140 10 0 ACAERM NOC[C@H](C(=O)[O-])c1cccc(F)c1 257820400 573488849 /nfs/dbraw/zinc/48/88/49/573488849.db2.gz DCNHQHZNSJHVLF-QMMMGPOBSA-N -1 0 199.181 0.884 10 0 ACAERM Cc1cnc(=O)[nH]c1N[C@H](C)C(=O)[O-] 238406488 573490328 /nfs/dbraw/zinc/49/03/28/573490328.db2.gz XDRDVOPURMYMRX-RXMQYKEDSA-N -1 0 197.194 0.376 10 0 ACAERM C[C@@H]([NH3+])c1nc2c(c(=O)[nH]1)COC2 257820075 573488962 /nfs/dbraw/zinc/48/89/62/573488962.db2.gz FLAVHHBGOTUTBP-SCSAIBSYSA-N -1 0 181.195 0.232 10 0 ACAERM C[C@@H]1CC(=O)C([C@@H](C)C(=O)[O-])=C1O 238416300 573489075 /nfs/dbraw/zinc/48/90/75/573489075.db2.gz XKIICKDKAWAXCE-XAHCXIQSSA-N -1 0 184.191 0.501 10 0 ACAERM CNC(=O)C=C([O-])c1ccncc1 197362000 573489243 /nfs/dbraw/zinc/48/92/43/573489243.db2.gz NKOWNBSUNBGYCI-UHFFFAOYSA-N -1 0 178.191 0.400 10 0 ACAERM CC(C)(C)n1[n-]cc(C[NH3+])c1=O 258424012 573489311 /nfs/dbraw/zinc/48/93/11/573489311.db2.gz CFOHRCJNYGMATP-UHFFFAOYSA-N -1 0 169.228 0.390 10 0 ACAERM O=C([O-])c1onc2c1[C@@H](O)CC2 107303819 573489540 /nfs/dbraw/zinc/48/95/40/573489540.db2.gz ICJIQQZLCZAFBM-BYPYZUCNSA-N -1 0 169.136 0.352 10 0 ACAERM O=C([O-])c1n[nH]c2c1[C@H](O)CC2 107303256 573489373 /nfs/dbraw/zinc/48/93/73/573489373.db2.gz ONEUKRCICCVBAB-SCSAIBSYSA-N -1 0 168.152 0.088 10 0 ACAERM C[C@@H]1CC(=O)[C@H](C)[C@@H]1C(=O)[O-] 238416052 573489484 /nfs/dbraw/zinc/48/94/84/573489484.db2.gz ZBVOFXYEVKQKKV-JCGDXUMPSA-N -1 0 156.181 0.932 10 0 ACAERM CC(C)Cc1cnnc(CC(=O)[O-])n1 257820186 573489609 /nfs/dbraw/zinc/48/96/09/573489609.db2.gz FRYZXHGHDTWWKH-UHFFFAOYSA-N -1 0 195.222 0.697 10 0 ACAERM CC(C)[C@@H]1OC[C@@H](CC(=O)[O-])O1 258678885 573489856 /nfs/dbraw/zinc/48/98/56/573489856.db2.gz MUMRVHHLDFEBAU-HTRCEHHLSA-N -1 0 174.196 0.859 10 0 ACAERM C[C@@H]1O[C@@H](CC(=O)[O-])[C@@H](C)[C@@H]1O 238416246 573489925 /nfs/dbraw/zinc/48/99/25/573489925.db2.gz TUDDRTHHXFJQDP-LKXGYXEUSA-N -1 0 174.196 0.245 10 0 ACAERM CCCN1CC[C@H](C(=O)[O-])OC1=O 259470163 573489958 /nfs/dbraw/zinc/48/99/58/573489958.db2.gz XXWWFCGPHBKPNG-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM CO[C@]1(CC(=O)[O-])CCCO1 238416446 573490024 /nfs/dbraw/zinc/49/00/24/573490024.db2.gz SECBVXPREMEURP-SSDOTTSWSA-N -1 0 160.169 0.614 10 0 ACAERM O=C([O-])COCCCc1c[nH]cn1 143509193 573490091 /nfs/dbraw/zinc/49/00/91/573490091.db2.gz KJEKJZADOCVZEV-UHFFFAOYSA-N -1 0 184.195 0.444 10 0 ACAERM C[C@H](C(=O)[O-])C1=C(O)[C@H](C)CC1=O 238416319 573490287 /nfs/dbraw/zinc/49/02/87/573490287.db2.gz XKIICKDKAWAXCE-ZDLURKLDSA-N -1 0 184.191 0.501 10 0 ACAERM O=C([O-])Cc1onc2c1COC2 107299464 573490364 /nfs/dbraw/zinc/49/03/64/573490364.db2.gz QLURKRLUBIXLBG-UHFFFAOYSA-N -1 0 169.136 0.332 10 0 ACAERM C[C@@H]1COC(=O)[C@@H]1CC(=O)[O-] 238406850 573491530 /nfs/dbraw/zinc/49/15/30/573491530.db2.gz HNROFFRQLYJSAL-RFZPGFLSSA-N -1 0 158.153 0.270 10 0 ACAERM COC[C@@H](C(=O)[O-])[C@H]1CCOC1 258042849 573491716 /nfs/dbraw/zinc/49/17/16/573491716.db2.gz HEZWEILTHORMQQ-NKWVEPMBSA-N -1 0 174.196 0.370 10 0 ACAERM O=C([O-])c1cccc2nc(CO)cn12 258684983 573491746 /nfs/dbraw/zinc/49/17/46/573491746.db2.gz YRTZRRBRMBUYNG-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM COc1ncc(C)cc1[C@@H]([NH3+])C(=O)[O-] 238408265 573493468 /nfs/dbraw/zinc/49/34/68/573493468.db2.gz INNRQJHAXAMYPV-SSDOTTSWSA-N -1 0 196.206 0.483 10 0 ACAERM COC(=O)CCc1nc[nH]c(=O)c1C 259472349 573492140 /nfs/dbraw/zinc/49/21/40/573492140.db2.gz BSOCDJCDEVANHV-UHFFFAOYSA-N -1 0 196.206 0.596 10 0 ACAERM COC[C@@H](C(=O)[O-])[C@@H]1CCOC1 258042854 573492146 /nfs/dbraw/zinc/49/21/46/573492146.db2.gz HEZWEILTHORMQQ-RNFRBKRXSA-N -1 0 174.196 0.370 10 0 ACAERM O=C([O-])CC(=O)Nc1ccc[nH]1 258684175 573492511 /nfs/dbraw/zinc/49/25/11/573492511.db2.gz JLSPVLFHRNBSEX-UHFFFAOYSA-N -1 0 168.152 0.428 10 0 ACAERM CCCN(C)C(=O)C[C@@H](C)C(=O)[O-] 258684299 573492580 /nfs/dbraw/zinc/49/25/80/573492580.db2.gz JNKQJSUQMVPJBQ-SSDOTTSWSA-N -1 0 187.239 0.966 10 0 ACAERM CN1Cc2noc(C(=O)[O-])c2C1 107299434 573492612 /nfs/dbraw/zinc/49/26/12/573492612.db2.gz YYJVFCMCJDATBN-UHFFFAOYSA-N -1 0 168.152 0.318 10 0 ACAERM O=C([O-])[C@@]1(O)CCCOCC1 83426714 573492752 /nfs/dbraw/zinc/49/27/52/573492752.db2.gz MSWVNKQHSNPXJH-SSDOTTSWSA-N -1 0 160.169 0.003 10 0 ACAERM O=C([O-])c1cnoc1C(=O)NC1CC1 258044410 573492829 /nfs/dbraw/zinc/49/28/29/573492829.db2.gz DYXDECMDODJCFX-UHFFFAOYSA-N -1 0 196.162 0.265 10 0 ACAERM CO[C@@H](C)c1nc(C)c(F)c(=O)[n-]1 86574291 573492867 /nfs/dbraw/zinc/49/28/67/573492867.db2.gz JFLFHURQSSIOGR-YFKPBYRVSA-N -1 0 186.186 0.925 10 0 ACAERM COc1ncc(C)cc1[C@H]([NH3+])C(=O)[O-] 238408394 573493331 /nfs/dbraw/zinc/49/33/31/573493331.db2.gz INNRQJHAXAMYPV-ZETCQYMHSA-N -1 0 196.206 0.483 10 0 ACAERM CC(C)(Oc1cnccn1)C(=O)[O-] 259474901 573493337 /nfs/dbraw/zinc/49/33/37/573493337.db2.gz HKZUPOIHWCUAQO-UHFFFAOYSA-N -1 0 182.179 0.719 10 0 ACAERM CNc1cc(CC(=O)[O-])nn1C 107306491 573494686 /nfs/dbraw/zinc/49/46/86/573494686.db2.gz SQYVZDYLHBRFRX-UHFFFAOYSA-N -1 0 169.184 0.089 10 0 ACAERM C[C@H]1O[C@H](C(=O)[O-])[C@@H](C)O1 238420746 573495073 /nfs/dbraw/zinc/49/50/73/573495073.db2.gz TVXGIZDMPMMDQA-WDCZJNDASA-N -1 0 146.142 0.221 10 0 ACAERM CCCn1[n-]cc(CO)c1=O 258043624 573495306 /nfs/dbraw/zinc/49/53/06/573495306.db2.gz RAQCCLKVTQEDRI-UHFFFAOYSA-N -1 0 156.185 0.491 10 0 ACAERM CNc1cc(CC(=O)[O-])n(C)n1 107305425 573497202 /nfs/dbraw/zinc/49/72/02/573497202.db2.gz LXJKQLXYELRPKM-UHFFFAOYSA-N -1 0 169.184 0.089 10 0 ACAERM O=Cc1ccc([O-])cc1CNO 258041932 573496244 /nfs/dbraw/zinc/49/62/44/573496244.db2.gz QHTCSLFHEGUFAV-UHFFFAOYSA-N -1 0 167.164 0.684 10 0 ACAERM CCc1nccn1CC(=O)[N-]OC 308393606 573496249 /nfs/dbraw/zinc/49/62/49/573496249.db2.gz CFJBQUUIQKHTRG-UHFFFAOYSA-N -1 0 183.211 0.123 10 0 ACAERM CC(C)S(=O)(=O)C1(C(=O)[O-])CC1 259613035 573496287 /nfs/dbraw/zinc/49/62/87/573496287.db2.gz DSGKJHGBODEUNR-UHFFFAOYSA-N -1 0 192.236 0.427 10 0 ACAERM C[C@@H]1C[C@@H](C)[C@@](O)(C(=O)[O-])C1 238420747 573496402 /nfs/dbraw/zinc/49/64/02/573496402.db2.gz GROXMRJSCAEKNI-ATRFCDNQSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2NN=N[C@H]2C1 107306898 573496753 /nfs/dbraw/zinc/49/67/53/573496753.db2.gz ZMLSMXHYOMYEPM-SRQIZXRXSA-N -1 0 169.184 0.579 10 0 ACAERM CN(C)c1cc(C(=O)[O-])no1 107306228 573496894 /nfs/dbraw/zinc/49/68/94/573496894.db2.gz VNPRMYAGRNEYHG-UHFFFAOYSA-N -1 0 156.141 0.439 10 0 ACAERM O=C([O-])[C@]1(O)CCCOCC1 83426715 573496928 /nfs/dbraw/zinc/49/69/28/573496928.db2.gz MSWVNKQHSNPXJH-ZETCQYMHSA-N -1 0 160.169 0.003 10 0 ACAERM CNc1cc(C(=O)[O-])nn1C 107306488 573497056 /nfs/dbraw/zinc/49/70/56/573497056.db2.gz KOWFSDGYHMPNKB-UHFFFAOYSA-N -1 0 155.157 0.160 10 0 ACAERM O=C([O-])c1cc(NC2CC2)no1 107305129 573497250 /nfs/dbraw/zinc/49/72/50/573497250.db2.gz RKQDFGJQCSWVDR-UHFFFAOYSA-N -1 0 168.152 0.947 10 0 ACAERM C[C@H](C(N)=O)c1cccc(C(=O)[O-])c1 238420786 573497289 /nfs/dbraw/zinc/49/72/89/573497289.db2.gz WMADICTZAYUQBX-LURJTMIESA-N -1 0 193.202 0.974 10 0 ACAERM Cn1nc2c(c1N)C[C@@H](C(=O)[O-])CC2 107304069 573497321 /nfs/dbraw/zinc/49/73/21/573497321.db2.gz OEPNAEPONGGSOV-YFKPBYRVSA-N -1 0 195.222 0.192 10 0 ACAERM CC(C)c1nc(N)cc(C(=O)[O-])n1 107305835 573497344 /nfs/dbraw/zinc/49/73/44/573497344.db2.gz SYWZKUMIRLTSRW-UHFFFAOYSA-N -1 0 181.195 0.880 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2NN=N[C@H]2C1 107306895 573497359 /nfs/dbraw/zinc/49/73/59/573497359.db2.gz ZMLSMXHYOMYEPM-PBXRRBTRSA-N -1 0 169.184 0.579 10 0 ACAERM O=C1[N-]O[C@@H]2CCC[C@@H]12 257821513 573497366 /nfs/dbraw/zinc/49/73/66/573497366.db2.gz DZZXGTYOIHETIH-RFZPGFLSSA-N -1 0 127.143 0.217 10 0 ACAERM Cn1c(C2CCC2)c(C(=O)[O-])[nH]c1=O 258047080 573497490 /nfs/dbraw/zinc/49/74/90/573497490.db2.gz FEELAIYRHXQZLG-UHFFFAOYSA-N -1 0 196.206 0.679 10 0 ACAERM O=C1[N-]O[C@@H]2CCC[C@H]12 257821512 573498107 /nfs/dbraw/zinc/49/81/07/573498107.db2.gz DZZXGTYOIHETIH-CRCLSJGQSA-N -1 0 127.143 0.217 10 0 ACAERM CNc1cc(C(=O)[O-])on1 107305109 573497729 /nfs/dbraw/zinc/49/77/29/573497729.db2.gz BCGYNFSVZWITSE-UHFFFAOYSA-N -1 0 142.114 0.415 10 0 ACAERM CNc1cc(CC(=O)[O-])[nH]n1 107305594 573497799 /nfs/dbraw/zinc/49/77/99/573497799.db2.gz FHYJHDRYJCFJDJ-UHFFFAOYSA-N -1 0 155.157 0.079 10 0 ACAERM Cc1cc(=O)c(N(C)C)n[n-]1 5424984 573497815 /nfs/dbraw/zinc/49/78/15/573497815.db2.gz JNMNEKBPYOEAJS-UHFFFAOYSA-N -1 0 153.185 0.557 10 0 ACAERM Nc1n[nH]c2c1C[C@H](C(=O)[O-])CC2 107304089 573497853 /nfs/dbraw/zinc/49/78/53/573497853.db2.gz YAFPAUGDKYGIGY-SCSAIBSYSA-N -1 0 181.195 0.181 10 0 ACAERM Cn1nc2c(c1N)C[C@H](C(=O)[O-])CC2 107304071 573497903 /nfs/dbraw/zinc/49/79/03/573497903.db2.gz OEPNAEPONGGSOV-RXMQYKEDSA-N -1 0 195.222 0.192 10 0 ACAERM CN1C(=O)O[C@H](C2CCC2)[C@@H]1C(=O)[O-] 258403975 573499049 /nfs/dbraw/zinc/49/90/49/573499049.db2.gz ZGWVCHOVJIELQK-RNFRBKRXSA-N -1 0 199.206 0.690 10 0 ACAERM CO[C@@H](C)c1nc(=O)o[n-]1 86590256 573498453 /nfs/dbraw/zinc/49/84/53/573498453.db2.gz QIXYKSDCMWQGKV-VKHMYHEASA-N -1 0 144.130 0.483 10 0 ACAERM CO[C@H](C)c1noc(=NN)[n-]1 86591107 573498553 /nfs/dbraw/zinc/49/85/53/573498553.db2.gz GHLMQYRZMIQVCV-GSVOUGTGSA-N -1 0 158.161 0.063 10 0 ACAERM O=C([O-])c1cc(NC2CC2)[nH]n1 107305607 573498563 /nfs/dbraw/zinc/49/85/63/573498563.db2.gz XOIRSSIVNYIRGO-UHFFFAOYSA-N -1 0 167.168 0.682 10 0 ACAERM CN1C(=O)O[C@@H](C2CCC2)[C@@H]1C(=O)[O-] 258403977 573498760 /nfs/dbraw/zinc/49/87/60/573498760.db2.gz ZGWVCHOVJIELQK-RQJHMYQMSA-N -1 0 199.206 0.690 10 0 ACAERM C[C@@]12CC(=O)O[C@@H]1C[C@@H]2C(=O)[O-] 238417777 573499006 /nfs/dbraw/zinc/49/90/06/573499006.db2.gz BYCIPEBLJAJGPA-LRMHIPNDSA-N -1 0 170.164 0.413 10 0 ACAERM C[C@@H]1CCC[C@H](C(=O)[O-])[C@@H]1O 238417638 573499092 /nfs/dbraw/zinc/49/90/92/573499092.db2.gz KJZMWJLIYFMTSD-DSYKOEDSSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@](O)(Cc1ccncc1)C(=O)[O-] 258703523 573499456 /nfs/dbraw/zinc/49/94/56/573499456.db2.gz WJLYDSXPSRKKLD-SECBINFHSA-N -1 0 181.191 0.460 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])[C@@H](C)C1=O 238417727 573499514 /nfs/dbraw/zinc/49/95/14/573499514.db2.gz YGSNXWZZTGSQDL-HSUXUTPPSA-N -1 0 156.181 0.932 10 0 ACAERM CO[C@H](C)c1nc(=O)o[n-]1 86590258 573501496 /nfs/dbraw/zinc/50/14/96/573501496.db2.gz QIXYKSDCMWQGKV-GSVOUGTGSA-N -1 0 144.130 0.483 10 0 ACAERM CO[C@H](C)c1nc(C(=O)[O-])c[nH]1 86591029 573501558 /nfs/dbraw/zinc/50/15/58/573501558.db2.gz NAYWDIIYBWOENC-SCSAIBSYSA-N -1 0 170.168 0.815 10 0 ACAERM CO[C@@H](C)c1noc(=NN)[n-]1 86591106 573501828 /nfs/dbraw/zinc/50/18/28/573501828.db2.gz GHLMQYRZMIQVCV-VKHMYHEASA-N -1 0 158.161 0.063 10 0 ACAERM Cc1ccc(=O)n(C/C=C\C(=O)[O-])n1 213065356 573502807 /nfs/dbraw/zinc/50/28/07/573502807.db2.gz RWNRSEFZDXRVOH-IHWYPQMZSA-N -1 0 194.190 0.193 10 0 ACAERM C[C@@]12CC(=O)O[C@@H]1CC[C@@H]2C(=O)[O-] 238417708 573501968 /nfs/dbraw/zinc/50/19/68/573501968.db2.gz VFNXQZNDUASMIV-KCRUCZTKSA-N -1 0 184.191 0.803 10 0 ACAERM CCCc1oc(N)nc1C(=O)[O-] 258702825 573502418 /nfs/dbraw/zinc/50/24/18/573502418.db2.gz HGXWYKXJXVEDPO-UHFFFAOYSA-N -1 0 170.168 0.908 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])N2C(=O)C[C@@H]12 238417431 573502537 /nfs/dbraw/zinc/50/25/37/573502537.db2.gz KLMJYFMXISAHLL-SRQIZXRXSA-N -1 0 169.180 0.080 10 0 ACAERM Cc1cccc2nc(C(=O)[O-])nn12 107313769 573502539 /nfs/dbraw/zinc/50/25/39/573502539.db2.gz LHBRIHXDXBVYHK-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Nc1nc(=O)[nH]c(C(=O)[O-])c1Cl 107317319 573502556 /nfs/dbraw/zinc/50/25/56/573502556.db2.gz AYUXWJPYJJTSLE-UHFFFAOYSA-N -1 0 189.558 0.116 10 0 ACAERM COC([O-])=NC(=O)NCl 238418169 573502823 /nfs/dbraw/zinc/50/28/23/573502823.db2.gz ZJIPQHFWGMGLCA-UHFFFAOYSA-N -1 0 152.537 0.206 10 0 ACAERM C[C@@H]1CCn2nnnc2[C@H](C(=O)[O-])C1 238420014 573503699 /nfs/dbraw/zinc/50/36/99/573503699.db2.gz DNNGTMPBDXRODT-PHDIDXHHSA-N -1 0 196.210 0.271 10 0 ACAERM Nc1onc(CC(=O)[O-])c1Cl 107317472 573503702 /nfs/dbraw/zinc/50/37/02/573503702.db2.gz SQEZKPWSRZHZKO-UHFFFAOYSA-N -1 0 176.559 0.537 10 0 ACAERM Nc1noc(C(=O)[O-])c1Cl 107317096 573503908 /nfs/dbraw/zinc/50/39/08/573503908.db2.gz XMXBWVBAKUCEMA-UHFFFAOYSA-N -1 0 162.532 0.608 10 0 ACAERM Cn1[n-]c(=O)c(Cl)c1C=O 107315901 573504029 /nfs/dbraw/zinc/50/40/29/573504029.db2.gz BKHQJYJPNOVDBE-UHFFFAOYSA-N -1 0 160.560 0.592 10 0 ACAERM C[C@@]12CC=C[C@@H](OC1=O)[C@@]2(C)C(=O)[O-] 238419682 573504232 /nfs/dbraw/zinc/50/42/32/573504232.db2.gz RPYBURMFCJCWDH-DRTBCBBWSA-N -1 0 196.202 0.969 10 0 ACAERM CC(C)(Cn1cncn1)C(=O)[O-] 86593549 573504305 /nfs/dbraw/zinc/50/43/05/573504305.db2.gz UMPKXHOUFFJUTF-UHFFFAOYSA-N -1 0 169.184 0.389 10 0 ACAERM Nc1onc(C(=O)[O-])c1Cl 107317468 573504365 /nfs/dbraw/zinc/50/43/65/573504365.db2.gz ZDLWIRZNAYXMNJ-UHFFFAOYSA-N -1 0 162.532 0.608 10 0 ACAERM CO[C@@H](C)c1ncc(C(=O)[O-])cn1 86591229 573504420 /nfs/dbraw/zinc/50/44/20/573504420.db2.gz BWJZYPVBKFMLMW-YFKPBYRVSA-N -1 0 182.179 0.882 10 0 ACAERM C[S@](=O)CC(C)(C)C(=O)[O-] 86595640 573504509 /nfs/dbraw/zinc/50/45/09/573504509.db2.gz GAKXYOBUXJGIOA-SNVBAGLBSA-N -1 0 164.226 0.476 10 0 ACAERM C[C@@H]1C[C@@H](C)OC(C(=O)[O-])O1 238419608 573505920 /nfs/dbraw/zinc/50/59/20/573505920.db2.gz ZGGLDPDLWRPIRB-RFZPGFLSSA-N -1 0 160.169 0.611 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)N(C)c1ccc[nH]1 258709955 573505851 /nfs/dbraw/zinc/50/58/51/573505851.db2.gz MEJWLRFMMDZKPP-ZCFIWIBFSA-N -1 0 196.206 0.698 10 0 ACAERM CC[S@](=O)CC(C)(C)C(=O)[O-] 86595554 573506317 /nfs/dbraw/zinc/50/63/17/573506317.db2.gz JDVWNPOARZIVJD-LLVKDONJSA-N -1 0 178.253 0.866 10 0 ACAERM O=C([O-])c1ccnnc1N1CCC1 259481386 573507128 /nfs/dbraw/zinc/50/71/28/573507128.db2.gz OQGJTNZZFHCMPT-UHFFFAOYSA-N -1 0 179.179 0.385 10 0 ACAERM CNc1c[nH]oc1=O 107323519 573507060 /nfs/dbraw/zinc/50/70/60/573507060.db2.gz IWZQOOATUQFLAT-UHFFFAOYSA-N -1 0 114.104 0.422 10 0 ACAERM O=C([O-])Cc1nnn(C2CCCC2)n1 258715852 573507763 /nfs/dbraw/zinc/50/77/63/573507763.db2.gz ZGNZWDSNNNKJFJ-UHFFFAOYSA-N -1 0 196.210 0.415 10 0 ACAERM C[C@@H]1CC(=O)N(CC(C)(C)C(=O)[O-])C1 86593643 573507426 /nfs/dbraw/zinc/50/74/26/573507426.db2.gz AXWQMIWWVUDCIQ-SSDOTTSWSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)(CN1CCCC1=O)C(=O)[O-] 86593540 573507668 /nfs/dbraw/zinc/50/76/68/573507668.db2.gz MLUFQMULYYBNQW-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM CC(C)(CN1C(=O)CCC1=O)C(=O)[O-] 86593553 573507675 /nfs/dbraw/zinc/50/76/75/573507675.db2.gz KJWXNLMLWMBIDW-UHFFFAOYSA-N -1 0 199.206 0.246 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nc(C)c(C)[nH]1 258723308 573511008 /nfs/dbraw/zinc/51/10/08/573511008.db2.gz ORZHGBRUOOHPKD-ZCFIWIBFSA-N -1 0 183.211 0.372 10 0 ACAERM O=C([O-])[C@]1(O)CCc2ccc(O)cc21 257821956 573509648 /nfs/dbraw/zinc/50/96/48/573509648.db2.gz GFERAVSJXAEFPF-JTQLQIEISA-N -1 0 194.186 0.611 10 0 ACAERM COCCCc1nc(=S)o[n-]1 83440911 573509742 /nfs/dbraw/zinc/50/97/42/573509742.db2.gz YJLAVFCVLZDFCJ-UHFFFAOYSA-N -1 0 174.225 0.937 10 0 ACAERM Cn1cc(C(=O)[O-])c(=O)c(C2CC2)c1 258720836 573509988 /nfs/dbraw/zinc/50/99/88/573509988.db2.gz OEKRRYAWWNGVCS-UHFFFAOYSA-N -1 0 193.202 0.961 10 0 ACAERM O=C([O-])[C@H]1CCN(C2CC2)C(=O)O1 259481600 573511879 /nfs/dbraw/zinc/51/18/79/573511879.db2.gz ZARVEYWHLOGPDP-ZCFIWIBFSA-N -1 0 185.179 0.444 10 0 ACAERM O=c1[n-]oc([O-])c1F 107323554 573510588 /nfs/dbraw/zinc/51/05/88/573510588.db2.gz VWJWOPPNMWJTLY-UHFFFAOYSA-N -1 0 119.051 0.225 10 0 ACAERM CN[C@H](C(=O)[O-])c1nc(C)c(C)[nH]1 258723302 573510927 /nfs/dbraw/zinc/51/09/27/573510927.db2.gz ORZHGBRUOOHPKD-LURJTMIESA-N -1 0 183.211 0.372 10 0 ACAERM C[C@@H](C(=O)[O-])C1=NC(=O)CCC1 238420344 573511135 /nfs/dbraw/zinc/51/11/35/573511135.db2.gz AXYWGBZQMLZNIB-RXMQYKEDSA-N -1 0 169.180 0.859 10 0 ACAERM C[C@@H]1CCC[C@H]([C@@H](O)C(=O)[O-])C1=O 238420349 573511071 /nfs/dbraw/zinc/51/10/71/573511071.db2.gz SPRGVRXOFSXVSJ-GKROBHDKSA-N -1 0 186.207 0.437 10 0 ACAERM C[C@@H](NC(=O)/C=C/C1CCC1)C(=O)[O-] 308602412 573511498 /nfs/dbraw/zinc/51/14/98/573511498.db2.gz AZRPPAVDLGFSTP-WEWAHIQMSA-N -1 0 197.234 0.932 10 0 ACAERM CCn1[n-]c(C(C)=O)cc1=O 107326106 573511596 /nfs/dbraw/zinc/51/15/96/573511596.db2.gz BXHMAQKEEHNHSX-UHFFFAOYSA-N -1 0 154.169 0.811 10 0 ACAERM C[C@@H]1O[C@H](O)C[C@@H]1SCC(=O)[O-] 238422071 573511712 /nfs/dbraw/zinc/51/17/12/573511712.db2.gz DCESRCNUGUBNSV-VPLCAKHXSA-N -1 0 192.236 0.300 10 0 ACAERM CCOC(=O)c1cncnc1C(=O)[O-] 308610017 573511714 /nfs/dbraw/zinc/51/17/14/573511714.db2.gz XWVDKCQHHAAYFQ-UHFFFAOYSA-N -1 0 196.162 0.352 10 0 ACAERM CCN(C)C(=O)C(C)(C)CC(=O)[O-] 258721371 573511842 /nfs/dbraw/zinc/51/18/42/573511842.db2.gz NIBNGJRRGXINKP-UHFFFAOYSA-N -1 0 187.239 0.966 10 0 ACAERM C[C@@H](NC(=O)/C=C\C1CCC1)C(=O)[O-] 308602406 573511847 /nfs/dbraw/zinc/51/18/47/573511847.db2.gz AZRPPAVDLGFSTP-KXTMECRCSA-N -1 0 197.234 0.932 10 0 ACAERM CCCn1ncc(O)c1C(=O)[O-] 258722091 573511850 /nfs/dbraw/zinc/51/18/50/573511850.db2.gz VMJQGZIYMAHNMJ-UHFFFAOYSA-N -1 0 170.168 0.697 10 0 ACAERM COCCCc1nc(=O)o[n-]1 83440475 573512909 /nfs/dbraw/zinc/51/29/09/573512909.db2.gz RVPLNJILKHMSRI-UHFFFAOYSA-N -1 0 158.157 0.354 10 0 ACAERM O=C([O-])C(=O)Nc1ccc[nH]1 258720296 573512956 /nfs/dbraw/zinc/51/29/56/573512956.db2.gz GIHPGABNUBUZFR-UHFFFAOYSA-N -1 0 154.125 0.038 10 0 ACAERM O=C([O-])[C@@H]1CCN(C2CC2)C(=O)O1 259481594 573512983 /nfs/dbraw/zinc/51/29/83/573512983.db2.gz ZARVEYWHLOGPDP-LURJTMIESA-N -1 0 185.179 0.444 10 0 ACAERM CN(CCc1ccc[nH]1)C(=O)C(=O)[O-] 258724201 573513653 /nfs/dbraw/zinc/51/36/53/573513653.db2.gz GQVPSQHRXPHYSJ-UHFFFAOYSA-N -1 0 196.206 0.100 10 0 ACAERM O=C([O-])c1cc2occn2n1 107325372 573513716 /nfs/dbraw/zinc/51/37/16/573513716.db2.gz YPUKMQKZZLQEFL-UHFFFAOYSA-N -1 0 152.109 0.626 10 0 ACAERM C[C@@H](C(=O)[O-])[C@]1(C)CCC(=O)O1 238423373 573515123 /nfs/dbraw/zinc/51/51/23/573515123.db2.gz FJPIRHNHDNBKPD-XNCJUZBTSA-N -1 0 172.180 0.803 10 0 ACAERM CCNc1nnc(N)cc1C(=O)[O-] 259484382 573515167 /nfs/dbraw/zinc/51/51/67/573515167.db2.gz OYOZAIMYHVIGAQ-UHFFFAOYSA-N -1 0 182.183 0.189 10 0 ACAERM Cc1[nH]c(N)c(C(=O)[O-])c1C 107326148 573515447 /nfs/dbraw/zinc/51/54/47/573515447.db2.gz GGIPVPTURUDIPR-UHFFFAOYSA-N -1 0 154.169 0.912 10 0 ACAERM CC(C)C(=O)c1cc(=O)[nH][n-]1 107326109 573515490 /nfs/dbraw/zinc/51/54/90/573515490.db2.gz HCVQEMXSALYYQH-UHFFFAOYSA-N -1 0 154.169 0.954 10 0 ACAERM C[C@H](C(=O)[O-])C1=NC(=O)CCC1 238422235 573515547 /nfs/dbraw/zinc/51/55/47/573515547.db2.gz AXYWGBZQMLZNIB-YFKPBYRVSA-N -1 0 169.180 0.859 10 0 ACAERM O=C([O-])c1cnc(=S)[nH]c1 107326629 573515970 /nfs/dbraw/zinc/51/59/70/573515970.db2.gz LLWLRQFJIGKQLA-UHFFFAOYSA-N -1 0 156.166 0.464 10 0 ACAERM CN1N=C([O-])C(c2ccccn2)C1=O 258733911 573516083 /nfs/dbraw/zinc/51/60/83/573516083.db2.gz IZUYNQDRQQROQL-UHFFFAOYSA-N -1 0 191.190 0.893 10 0 ACAERM C[C@@H]1C[C@@H](CCC(=O)[O-])CNC1=O 238424177 573518240 /nfs/dbraw/zinc/51/82/40/573518240.db2.gz DMUFTXLIUDOMRL-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM C=C(C)C(=O)OC[C@H](C)C(=O)[O-] 33606421 573516274 /nfs/dbraw/zinc/51/62/74/573516274.db2.gz JPVKGOUOYQMHDD-LURJTMIESA-N -1 0 172.180 0.826 10 0 ACAERM Nc1nc(C(=O)[O-])nc2c1CCC2 257822741 573516299 /nfs/dbraw/zinc/51/62/99/573516299.db2.gz GHPSXPWPFGKBKJ-UHFFFAOYSA-N -1 0 179.179 0.246 10 0 ACAERM CCc1nnn(CC)c1C(=O)[O-] 258501341 573516500 /nfs/dbraw/zinc/51/65/00/573516500.db2.gz KYJMAZZRCJFDSX-UHFFFAOYSA-N -1 0 169.184 0.559 10 0 ACAERM Cn1c(N)nc2cc(C(=O)[O-])ncc21 257823158 573516571 /nfs/dbraw/zinc/51/65/71/573516571.db2.gz GNLFRHYDHNWUDU-UHFFFAOYSA-N -1 0 192.178 0.249 10 0 ACAERM C[C@H]1C[C@@](O)(S(=O)(=O)[O-])CS1 235615161 573516636 /nfs/dbraw/zinc/51/66/36/573516636.db2.gz AZVSHFSSGIVLOI-CRCLSJGQSA-N -1 0 198.265 0.088 10 0 ACAERM C=C(C)C(=O)OC[C@@H](C)C(=O)[O-] 33606423 573516792 /nfs/dbraw/zinc/51/67/92/573516792.db2.gz JPVKGOUOYQMHDD-ZCFIWIBFSA-N -1 0 172.180 0.826 10 0 ACAERM C[C@@H]1CC(N)=C(C(=O)[O-])[C@@H](C)O1 238424241 573517050 /nfs/dbraw/zinc/51/70/50/573517050.db2.gz HKKCXHROTDJGGY-RFZPGFLSSA-N -1 0 171.196 0.481 10 0 ACAERM CCc1nc(C(=O)[O-])ns1 107326839 573517098 /nfs/dbraw/zinc/51/70/98/573517098.db2.gz MGIMMUGJGHBQBA-UHFFFAOYSA-N -1 0 158.182 0.799 10 0 ACAERM Cc1[nH]nc2c(C(=O)[O-])c[nH]c(=O)c12 257822594 573517251 /nfs/dbraw/zinc/51/72/51/573517251.db2.gz GIZLBHXJIAQRMD-UHFFFAOYSA-N -1 0 193.162 0.670 10 0 ACAERM Cn1c(Cl)nnc1C(=O)[O-] 107327443 573517389 /nfs/dbraw/zinc/51/73/89/573517389.db2.gz JAHMYWDHBRESGM-UHFFFAOYSA-N -1 0 161.548 0.167 10 0 ACAERM O=C1CCCc2cnc(=O)[nH]c21 107328118 573517424 /nfs/dbraw/zinc/51/74/24/573517424.db2.gz DYZMSUWCJQKIQY-UHFFFAOYSA-N -1 0 164.164 0.289 10 0 ACAERM O=C([O-])c1nc(Cl)ns1 107328518 573517468 /nfs/dbraw/zinc/51/74/68/573517468.db2.gz YZXJGRZZYOSCPW-UHFFFAOYSA-N -1 0 164.573 0.890 10 0 ACAERM Nc1nc(Cl)c(C(=O)[O-])o1 107327777 573517490 /nfs/dbraw/zinc/51/74/90/573517490.db2.gz YEZFAXOHEHSPPI-UHFFFAOYSA-N -1 0 162.532 0.608 10 0 ACAERM C[C@@H]1CCC[C@](NO)(C(=O)[O-])C1 238424122 573517491 /nfs/dbraw/zinc/51/74/91/573517491.db2.gz GSWRXVXXXIRSPH-HTRCEHHLSA-N -1 0 173.212 0.999 10 0 ACAERM CCCn1cc(C(=O)[O-])[nH]c1=O 224228624 573517873 /nfs/dbraw/zinc/51/78/73/573517873.db2.gz VGOWSTWWNJHSCG-UHFFFAOYSA-N -1 0 170.168 0.285 10 0 ACAERM COc1nccc(C(=O)[O-])c1O 238423882 573518298 /nfs/dbraw/zinc/51/82/98/573518298.db2.gz QCJHWMWYRWCKSM-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM CCn1nc(C(=O)[O-])c2c1CN(C)C2 257823052 573518038 /nfs/dbraw/zinc/51/80/38/573518038.db2.gz GKIMIGVGYGVPQR-UHFFFAOYSA-N -1 0 195.222 0.547 10 0 ACAERM C[C@@H]1C[C@@H](CCC(=O)[O-])C(=O)O1 238424147 573518090 /nfs/dbraw/zinc/51/80/90/573518090.db2.gz KCFUGVMSKQJUDK-PHDIDXHHSA-N -1 0 172.180 0.803 10 0 ACAERM CC(=O)O[C@@H](C)/C(C)=C/C(=O)[O-] 215233764 573518357 /nfs/dbraw/zinc/51/83/57/573518357.db2.gz KQMLIEFRNBGINH-OVCGOVNKSA-N -1 0 172.180 0.969 10 0 ACAERM CCc1nc([C@H](NC)C(=O)[O-])[nH]c1C 258732879 573519850 /nfs/dbraw/zinc/51/98/50/573519850.db2.gz PNHZHUAKFOQTJM-ZETCQYMHSA-N -1 0 197.238 0.626 10 0 ACAERM C[C@]1(C(=O)[O-])CC=C[C@H]2COC(=O)[C@@H]21 224239311 573519916 /nfs/dbraw/zinc/51/99/16/573519916.db2.gz CKJBXMKTOOUWCF-PJKMHFRUSA-N -1 0 196.202 0.826 10 0 ACAERM Cn1cnc(Cl)c1C(=O)[O-] 107327116 573520159 /nfs/dbraw/zinc/52/01/59/573520159.db2.gz VLDIILVESKLJFS-UHFFFAOYSA-N -1 0 160.560 0.772 10 0 ACAERM C[C@@H]1O[C@H](C)CC(N)=C1C(=O)[O-] 238424257 573520160 /nfs/dbraw/zinc/52/01/60/573520160.db2.gz HKKCXHROTDJGGY-UHNVWZDZSA-N -1 0 171.196 0.481 10 0 ACAERM CSc1nc(C(=O)[O-])n[nH]1 107326956 573520256 /nfs/dbraw/zinc/52/02/56/573520256.db2.gz YYPDLVWWSLRKSO-UHFFFAOYSA-N -1 0 159.170 0.225 10 0 ACAERM O=C([O-])CCc1ncc2ncccn12 257823145 573520340 /nfs/dbraw/zinc/52/03/40/573520340.db2.gz GNDQHDKLARBBPB-UHFFFAOYSA-N -1 0 191.190 0.747 10 0 ACAERM COc1nsc(C(=O)[O-])n1 107326981 573520738 /nfs/dbraw/zinc/52/07/38/573520738.db2.gz XCZWVRPWDBSZOC-UHFFFAOYSA-N -1 0 160.154 0.245 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(C)CCC(=O)O1 238424522 573520805 /nfs/dbraw/zinc/52/08/05/573520805.db2.gz FJPIRHNHDNBKPD-SVGQVSJJSA-N -1 0 172.180 0.803 10 0 ACAERM C[C@@H]1C[C@@H](CC(=O)[O-])OC1=O 238423760 573520811 /nfs/dbraw/zinc/52/08/11/573520811.db2.gz SNFZUFVJTQGQDR-UHNVWZDZSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@H](C(=O)[O-])c1cnn(CCO)c1 257827002 573521122 /nfs/dbraw/zinc/52/11/22/573521122.db2.gz HRHYLYLMPCFFQG-LURJTMIESA-N -1 0 184.195 0.064 10 0 ACAERM C[C@@H]1CCC[C@]1(NC(N)=O)C(=O)[O-] 238424701 573521239 /nfs/dbraw/zinc/52/12/39/573521239.db2.gz PZHDPRHALDSJQI-SVGQVSJJSA-N -1 0 186.211 0.298 10 0 ACAERM Cc1nccn1CCN/C=C\C(=O)[O-] 308613446 573523051 /nfs/dbraw/zinc/52/30/51/573523051.db2.gz RFLVNZUZJLIDNE-IHWYPQMZSA-N -1 0 195.222 0.379 10 0 ACAERM CC(C)CCCN(C)C(=O)C(=O)[O-] 258746462 573523104 /nfs/dbraw/zinc/52/31/04/573523104.db2.gz IEWCQVRNWYOQPF-UHFFFAOYSA-N -1 0 187.239 0.966 10 0 ACAERM O=C([O-])C[C@@H]1CCc2nc[nH]c21 107329509 573524496 /nfs/dbraw/zinc/52/44/96/573524496.db2.gz WBODLXCRQZGQBP-YFKPBYRVSA-N -1 0 166.180 0.914 10 0 ACAERM C[C@H](O)c1cccc(C(=O)[O-])n1 107330107 573524683 /nfs/dbraw/zinc/52/46/83/573524683.db2.gz IXBWOSMPHGADCX-YFKPBYRVSA-N -1 0 167.164 0.833 10 0 ACAERM COc1cnccc1CC(=O)[O-] 107330129 573524708 /nfs/dbraw/zinc/52/47/08/573524708.db2.gz ACEVSFSGCOOSAG-UHFFFAOYSA-N -1 0 167.164 0.717 10 0 ACAERM C[C@@H]1SC(=S)[N-][C@]1(C)O 238425455 573524728 /nfs/dbraw/zinc/52/47/28/573524728.db2.gz FKDUVVHAUFFLQQ-WVZVXSGGSA-N -1 0 163.267 0.705 10 0 ACAERM Nc1cc(C(=O)[O-])c(=S)[nH]n1 259486801 573524734 /nfs/dbraw/zinc/52/47/34/573524734.db2.gz PBAQFSXYTIDIJT-UHFFFAOYSA-N -1 0 171.181 0.046 10 0 ACAERM C[C@@H](O)c1cccc(C(=O)[O-])n1 107330109 573524919 /nfs/dbraw/zinc/52/49/19/573524919.db2.gz IXBWOSMPHGADCX-RXMQYKEDSA-N -1 0 167.164 0.833 10 0 ACAERM C[C@@H]1SC(=S)[N-][C@@H](O)[C@@H]1C 238425271 573524975 /nfs/dbraw/zinc/52/49/75/573524975.db2.gz AMUVHKRNQJYUSF-WISUUJSJSA-N -1 0 177.294 0.951 10 0 ACAERM CCc1cc2nc(C(=O)[O-])cn2cn1 258745356 573524979 /nfs/dbraw/zinc/52/49/79/573524979.db2.gz ZYXSARYONMMCRA-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM COc1cc([C@H](O)C(=O)[O-])ccc1N 238426205 573525027 /nfs/dbraw/zinc/52/50/27/573525027.db2.gz BTKFZDCTARUNEZ-QMMMGPOBSA-N -1 0 197.190 0.395 10 0 ACAERM C[C@H](C(=O)[O-])c1cccc(=O)[nH]1 107330126 573525120 /nfs/dbraw/zinc/52/51/20/573525120.db2.gz QAGGCUIOCCBDEI-YFKPBYRVSA-N -1 0 167.164 0.975 10 0 ACAERM C[C@@H]1SC(=S)[N-][C@@]1(C)O 238425369 573525128 /nfs/dbraw/zinc/52/51/28/573525128.db2.gz FKDUVVHAUFFLQQ-UCORVYFPSA-N -1 0 163.267 0.705 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(C)CCC(=O)O1 238425359 573525173 /nfs/dbraw/zinc/52/51/73/573525173.db2.gz FJPIRHNHDNBKPD-XRGYYRRGSA-N -1 0 172.180 0.803 10 0 ACAERM CC1C(=O)N=C(CCC(=O)[O-])NC1=O 257827110 573525207 /nfs/dbraw/zinc/52/52/07/573525207.db2.gz HUNLNNRSUZNFNN-UHFFFAOYSA-N -1 0 198.178 0.213 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)N(C)c1cc[nH]c1 258747132 573525293 /nfs/dbraw/zinc/52/52/93/573525293.db2.gz PSLBAYWZPKHOBG-ZCFIWIBFSA-N -1 0 196.206 0.698 10 0 ACAERM CC1(NC(=O)NC/C=C\C(=O)[O-])CC1 308612634 573525393 /nfs/dbraw/zinc/52/53/93/573525393.db2.gz YUEUVYIRLLVOPE-IHWYPQMZSA-N -1 0 198.222 0.479 10 0 ACAERM C[C@@H]1SC(=S)[N-][C@H](O)[C@@H]1C 238425384 573525408 /nfs/dbraw/zinc/52/54/08/573525408.db2.gz AMUVHKRNQJYUSF-MROZADKFSA-N -1 0 177.294 0.951 10 0 ACAERM CN(C(=O)CC(=O)[O-])C(C)(C)C 258747242 573525439 /nfs/dbraw/zinc/52/54/39/573525439.db2.gz PUFDLVATGGQBGH-UHFFFAOYSA-N -1 0 173.212 0.718 10 0 ACAERM C[C@@H](C(=O)[O-])c1nncc(C2CC2)n1 257827103 573525440 /nfs/dbraw/zinc/52/54/40/573525440.db2.gz HUJKRKDLWNFZNA-RXMQYKEDSA-N -1 0 193.206 0.937 10 0 ACAERM O=C([O-])Cc1cccc2c(=O)[nH][nH]c12 257823688 573525528 /nfs/dbraw/zinc/52/55/28/573525528.db2.gz GPBSRJCGXYDWCZ-UHFFFAOYSA-N -1 0 192.174 0.483 10 0 ACAERM Cc1cc(CC(=O)[O-])c(C)nn1 107329379 573525558 /nfs/dbraw/zinc/52/55/58/573525558.db2.gz UZUQYSVBAIGQNT-UHFFFAOYSA-N -1 0 166.180 0.721 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCOC1=O 238425912 573525580 /nfs/dbraw/zinc/52/55/80/573525580.db2.gz ORGMIEWLVKYUJL-RFZPGFLSSA-N -1 0 158.153 0.270 10 0 ACAERM Cn1cc2c(n1)[C@@H](C(=O)[O-])CC2 107329514 573525584 /nfs/dbraw/zinc/52/55/84/573525584.db2.gz YPXQLFLNHVUBHS-LURJTMIESA-N -1 0 166.180 0.535 10 0 ACAERM O=C([O-])CCCc1cnc[nH]c1=O 257823407 573525587 /nfs/dbraw/zinc/52/55/87/573525587.db2.gz GMSBRXOQPVRZNY-UHFFFAOYSA-N -1 0 182.179 0.590 10 0 ACAERM Cn1cc2c(n1)[C@H](C(=O)[O-])CC2 107329512 573525615 /nfs/dbraw/zinc/52/56/15/573525615.db2.gz YPXQLFLNHVUBHS-ZCFIWIBFSA-N -1 0 166.180 0.535 10 0 ACAERM C[C@H](C(=O)[O-])c1nncc(C2CC2)n1 257827104 573525617 /nfs/dbraw/zinc/52/56/17/573525617.db2.gz HUJKRKDLWNFZNA-YFKPBYRVSA-N -1 0 193.206 0.937 10 0 ACAERM C[C@](O)(COCC(F)F)C(=O)[O-] 130397800 573525766 /nfs/dbraw/zinc/52/57/66/573525766.db2.gz UJIONUKACHWKAP-LURJTMIESA-N -1 0 184.138 0.104 10 0 ACAERM CC(=O)C1=C([O-])[C@H](C)SC1=O 238425002 573525815 /nfs/dbraw/zinc/52/58/15/573525815.db2.gz GEMKQSAYZFALQK-WHFBIAKZSA-N -1 0 172.205 0.423 10 0 ACAERM Cc1cc(C(=O)OCCC(=O)[O-])no1 308605931 573525824 /nfs/dbraw/zinc/52/58/24/573525824.db2.gz BTWDCAMBKFGHJR-UHFFFAOYSA-N -1 0 199.162 0.615 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N(C)c1cc[nH]c1 258747129 573526121 /nfs/dbraw/zinc/52/61/21/573526121.db2.gz PSLBAYWZPKHOBG-LURJTMIESA-N -1 0 196.206 0.698 10 0 ACAERM C[C@@](O)(COCC(F)F)C(=O)[O-] 130397566 573526326 /nfs/dbraw/zinc/52/63/26/573526326.db2.gz UJIONUKACHWKAP-ZCFIWIBFSA-N -1 0 184.138 0.104 10 0 ACAERM CCSCc1noc(=NN)[n-]1 83486155 573527635 /nfs/dbraw/zinc/52/76/35/573527635.db2.gz RWQMGINPHXOLHR-UHFFFAOYSA-N -1 0 174.229 0.608 10 0 ACAERM Cn1[nH]c2c(C(=O)[O-])cccc2c1=O 257828066 573527673 /nfs/dbraw/zinc/52/76/73/573527673.db2.gz IFWKXNHDSXMRDT-UHFFFAOYSA-N -1 0 192.174 0.565 10 0 ACAERM Nc1noc([C@H]2CCCO2)c1C(=O)[O-] 257828054 573527709 /nfs/dbraw/zinc/52/77/09/573527709.db2.gz IFBQAFFLHWZXGR-SCSAIBSYSA-N -1 0 198.178 0.807 10 0 ACAERM Cn1ncc2ccc(C(=O)[O-])c(N)c21 257828071 573527771 /nfs/dbraw/zinc/52/77/71/573527771.db2.gz IFZFFUFDRZJXIY-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM Nc1noc([C@@H]2CCCO2)c1C(=O)[O-] 257828053 573527898 /nfs/dbraw/zinc/52/78/98/573527898.db2.gz IFBQAFFLHWZXGR-BYPYZUCNSA-N -1 0 198.178 0.807 10 0 ACAERM O=C([O-])c1nnnn1C1CCC1 107330876 573527899 /nfs/dbraw/zinc/52/78/99/573527899.db2.gz KTBSONQWEUWZJA-UHFFFAOYSA-N -1 0 168.156 0.096 10 0 ACAERM O=C([O-])C1=N[C@@H]2CCCC[C@@H]2O1 107331472 573527914 /nfs/dbraw/zinc/52/79/14/573527914.db2.gz QRDGPSXWGJBOJF-RITPCOANSA-N -1 0 169.180 0.811 10 0 ACAERM O=C([O-])[C@@H]1CCc2oc(=O)[nH]c21 107331436 573527949 /nfs/dbraw/zinc/52/79/49/573527949.db2.gz RHCOEHFGZZCIOA-GSVOUGTGSA-N -1 0 169.136 0.495 10 0 ACAERM NC(=O)Nc1[nH]ccc1C(=O)[O-] 107331453 573527975 /nfs/dbraw/zinc/52/79/75/573527975.db2.gz KZFKVCZJLOFBLW-UHFFFAOYSA-N -1 0 169.140 0.204 10 0 ACAERM COc1cc(CON)c(O)cc1F 258059273 573527997 /nfs/dbraw/zinc/52/79/97/573527997.db2.gz LGMUXUGOFSYVJL-UHFFFAOYSA-N -1 0 187.170 0.930 10 0 ACAERM CO[P@](=O)([O-])c1ccccc1N 238428978 573530396 /nfs/dbraw/zinc/53/03/96/573530396.db2.gz TWRLOQWETLTOGH-UHFFFAOYSA-N -1 0 187.135 0.726 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCC(=O)NC1 107332899 573528182 /nfs/dbraw/zinc/52/81/82/573528182.db2.gz YHWFKTNIEGHOHP-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM COc1c(N)cccc1[C@@H]([NH3+])C(=O)[O-] 238426329 573528347 /nfs/dbraw/zinc/52/83/47/573528347.db2.gz HXIAQQDSTTZBOC-SSDOTTSWSA-N -1 0 196.206 0.362 10 0 ACAERM CCn1c(C)[nH+]c(C(=O)[O-])c1N 107331657 573528448 /nfs/dbraw/zinc/52/84/48/573528448.db2.gz WBBZKFHGGLOTRV-UHFFFAOYSA-N -1 0 169.184 0.492 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)Nc1cc[nH]c1 258756968 573528471 /nfs/dbraw/zinc/52/84/71/573528471.db2.gz QSHQSYHFBNBVLY-RXMQYKEDSA-N -1 0 182.179 0.674 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCCNC1=O 107332927 573528580 /nfs/dbraw/zinc/52/85/80/573528580.db2.gz DFCOGQSRTYBKQE-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM CCc1cc(C(=O)[O-])c(N)n1C 107331051 573528548 /nfs/dbraw/zinc/52/85/48/573528548.db2.gz OGQUAGWSXAXDLO-UHFFFAOYSA-N -1 0 168.196 0.868 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCCC(=O)N1 107332892 573528611 /nfs/dbraw/zinc/52/86/11/573528611.db2.gz DMYBPBNMTJPEAW-RITPCOANSA-N -1 0 171.196 0.376 10 0 ACAERM CN1N=C([O-])C(c2cccnc2)C1=O 258753721 573528751 /nfs/dbraw/zinc/52/87/51/573528751.db2.gz KFVTYTVKOVCWJU-UHFFFAOYSA-N -1 0 191.190 0.893 10 0 ACAERM O=C([O-])[C@H]1CCc2oc(=O)[nH]c21 107331433 573528870 /nfs/dbraw/zinc/52/88/70/573528870.db2.gz RHCOEHFGZZCIOA-VKHMYHEASA-N -1 0 169.136 0.495 10 0 ACAERM CC(C)c1nc(C(=O)[O-])n(C)n1 107331727 573528890 /nfs/dbraw/zinc/52/88/90/573528890.db2.gz GFNZZCGVGOEHJV-UHFFFAOYSA-N -1 0 169.184 0.637 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCNC(=O)C1 107332923 573528944 /nfs/dbraw/zinc/52/89/44/573528944.db2.gz YVOGBBYHOQVUJO-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])CN1C(=O)CCCN1C1CC1 257827340 573530434 /nfs/dbraw/zinc/53/04/34/573530434.db2.gz GBSXWIYNORNQPP-UHFFFAOYSA-N -1 0 198.222 0.073 10 0 ACAERM O=C([O-])C1=N[C@H]2CCCC[C@@H]2O1 107331480 573529134 /nfs/dbraw/zinc/52/91/34/573529134.db2.gz QRDGPSXWGJBOJF-WDSKDSINSA-N -1 0 169.180 0.811 10 0 ACAERM O=C([O-])[C@@H]1CCc2[nH]c(=O)oc21 107331431 573529164 /nfs/dbraw/zinc/52/91/64/573529164.db2.gz WXCMTPXXYXXITJ-GSVOUGTGSA-N -1 0 169.136 0.495 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCNC(=O)C1 107332921 573529355 /nfs/dbraw/zinc/52/93/55/573529355.db2.gz YVOGBBYHOQVUJO-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM CCSCc1n[nH]c(=O)[n-]1 83486424 573529442 /nfs/dbraw/zinc/52/94/42/573529442.db2.gz PFVZNFSEMODERZ-UHFFFAOYSA-N -1 0 159.214 0.351 10 0 ACAERM O=C([O-])CC[C@@H]1CCNC(=O)C1 107332910 573529461 /nfs/dbraw/zinc/52/94/61/573529461.db2.gz OOKOOUHKHQARDI-ZCFIWIBFSA-N -1 0 171.196 0.377 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCCC(=O)N1 107332897 573529551 /nfs/dbraw/zinc/52/95/51/573529551.db2.gz DMYBPBNMTJPEAW-PHDIDXHHSA-N -1 0 171.196 0.376 10 0 ACAERM Nc1nc2c(o1)[C@@H](C(=O)[O-])CC2 107330809 573529576 /nfs/dbraw/zinc/52/95/76/573529576.db2.gz XIRFXJXVBYSLHQ-VKHMYHEASA-N -1 0 168.152 0.371 10 0 ACAERM O=C([O-])Cc1cccc2[nH]oc(=O)c12 257828052 573529728 /nfs/dbraw/zinc/52/97/28/573529728.db2.gz IFAUGAAXVSXVIS-UHFFFAOYSA-N -1 0 193.158 0.748 10 0 ACAERM O=C([O-])c1n[nH]c(NC2CC2)n1 107330872 573530481 /nfs/dbraw/zinc/53/04/81/573530481.db2.gz KXZBKXKTKDHYGM-UHFFFAOYSA-N -1 0 168.156 0.077 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCCC(=O)N1 107332887 573529794 /nfs/dbraw/zinc/52/97/94/573529794.db2.gz DMYBPBNMTJPEAW-WDSKDSINSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCCNC1=O 107332936 573529895 /nfs/dbraw/zinc/52/98/95/573529895.db2.gz DFCOGQSRTYBKQE-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])Cc1ccc2c(=O)o[nH]c2c1 257828061 573530333 /nfs/dbraw/zinc/53/03/33/573530333.db2.gz IFNKHGFZHBHSHO-UHFFFAOYSA-N -1 0 193.158 0.748 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCCNC1=O 107332933 573530005 /nfs/dbraw/zinc/53/00/05/573530005.db2.gz DFCOGQSRTYBKQE-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM CCn1c(C)cnc1CC(=O)[O-] 107331145 573530260 /nfs/dbraw/zinc/53/02/60/573530260.db2.gz QWQLCTQCZFJEGL-UHFFFAOYSA-N -1 0 168.196 0.839 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCC(=O)NC1 107332904 573530784 /nfs/dbraw/zinc/53/07/84/573530784.db2.gz YHWFKTNIEGHOHP-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCCC(=O)[C@@H]1O 238430444 573530796 /nfs/dbraw/zinc/53/07/96/573530796.db2.gz GXBVWKJPSVISNJ-VMHSAVOQSA-N -1 0 186.207 0.437 10 0 ACAERM O=C([O-])CC[C@H]1CCNC(=O)C1 107332912 573530865 /nfs/dbraw/zinc/53/08/65/573530865.db2.gz OOKOOUHKHQARDI-LURJTMIESA-N -1 0 171.196 0.377 10 0 ACAERM C[C@@H]1S[C@@H](C(=O)[O-])OC1=O 238430269 573531058 /nfs/dbraw/zinc/53/10/58/573531058.db2.gz NGGWLYNBIIEDON-VHUNDSFISA-N -1 0 162.166 0.076 10 0 ACAERM CC(C)C(=O)c1cc(=O)n(C)[n-]1 107331014 573531188 /nfs/dbraw/zinc/53/11/88/573531188.db2.gz GCNANQUTDSUHDN-UHFFFAOYSA-N -1 0 168.196 0.964 10 0 ACAERM C[C@H]1CCCC[C@@]1(O)[C@@H](O)C(=O)[O-] 238430353 573531212 /nfs/dbraw/zinc/53/12/12/573531212.db2.gz GIDBZTFXJBWGFL-ZKWXMUAHSA-N -1 0 188.223 0.373 10 0 ACAERM O=C([O-])C1=N[C@H]2CCCC[C@H]2O1 107331476 573531272 /nfs/dbraw/zinc/53/12/72/573531272.db2.gz QRDGPSXWGJBOJF-NTSWFWBYSA-N -1 0 169.180 0.811 10 0 ACAERM Nc1nc2c(o1)[C@H](C(=O)[O-])CC2 107330815 573531308 /nfs/dbraw/zinc/53/13/08/573531308.db2.gz XIRFXJXVBYSLHQ-GSVOUGTGSA-N -1 0 168.152 0.371 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCNC(=O)C1 107332917 573531708 /nfs/dbraw/zinc/53/17/08/573531708.db2.gz YVOGBBYHOQVUJO-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM Nc1nc2c(o1)CC[C@@H]2C(=O)[O-] 107330821 573531716 /nfs/dbraw/zinc/53/17/16/573531716.db2.gz WOLJMNNLDQRMCH-VKHMYHEASA-N -1 0 168.152 0.371 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCC(=O)NC1 107332907 573531720 /nfs/dbraw/zinc/53/17/20/573531720.db2.gz YHWFKTNIEGHOHP-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])C1=N[C@@H]2CCCC[C@H]2O1 107331468 573531804 /nfs/dbraw/zinc/53/18/04/573531804.db2.gz QRDGPSXWGJBOJF-PHDIDXHHSA-N -1 0 169.180 0.811 10 0 ACAERM O=C([O-])Cc1cccc2c(=O)o[nH]c12 257828956 573535219 /nfs/dbraw/zinc/53/52/19/573535219.db2.gz IOJAGVUHOJNVAR-UHFFFAOYSA-N -1 0 193.158 0.748 10 0 ACAERM O=C([O-])CN1C(=O)O[C@H]2CCC[C@@H]21 257828553 573532753 /nfs/dbraw/zinc/53/27/53/573532753.db2.gz IHXARUDDXBFRJR-WDSKDSINSA-N -1 0 185.179 0.444 10 0 ACAERM CC(C)N1C(=O)[C@H](C(=O)[O-])CC12CC2 257828504 573532801 /nfs/dbraw/zinc/53/28/01/573532801.db2.gz IJUVOKAMPWEOIN-SSDOTTSWSA-N -1 0 197.234 0.861 10 0 ACAERM CCn1ccc(CC(=O)[O-])cc1=O 257828582 573532810 /nfs/dbraw/zinc/53/28/10/573532810.db2.gz IKNJHEWYAFARRX-UHFFFAOYSA-N -1 0 181.191 0.495 10 0 ACAERM O=C([O-])c1ncc2ccc(O)cn12 257828579 573532858 /nfs/dbraw/zinc/53/28/58/573532858.db2.gz IKCUQYGTDFGEHN-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM COc1c(N)nc(SC)[n-]c1=O 238429002 573532881 /nfs/dbraw/zinc/53/28/81/573532881.db2.gz QGCOKXYNEOJUQI-UHFFFAOYSA-N -1 0 187.224 0.495 10 0 ACAERM O=C1CCC[C@H](C2(C(=O)[O-])CC2)N1 107345248 573533360 /nfs/dbraw/zinc/53/33/60/573533360.db2.gz XOYGHKZLKICDND-ZCFIWIBFSA-N -1 0 183.207 0.520 10 0 ACAERM COc1c(NN)cccc1C(=O)[O-] 238430099 573533383 /nfs/dbraw/zinc/53/33/83/573533383.db2.gz DMKLEYWNYYNJJT-UHFFFAOYSA-N -1 0 182.179 0.679 10 0 ACAERM O=C([O-])Cc1cnn([C@@H]2CCCO2)c1 257828427 573533429 /nfs/dbraw/zinc/53/34/29/573533429.db2.gz IHGGHDMQHRJEBR-QMMMGPOBSA-N -1 0 196.206 0.819 10 0 ACAERM CC(C)SCc1n[nH]c(=O)[n-]1 83489934 573533441 /nfs/dbraw/zinc/53/34/41/573533441.db2.gz NREXWUAMWDUNLA-UHFFFAOYSA-N -1 0 173.241 0.740 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCCC(=O)N1 107347186 573533491 /nfs/dbraw/zinc/53/34/91/573533491.db2.gz JLFMFGBZPFPHFH-BQBZGAKWSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@](CON)(C(=O)[O-])C1CCC1 257828650 573533562 /nfs/dbraw/zinc/53/35/62/573533562.db2.gz INPXBZGRYYIEIS-MRVPVSSYSA-N -1 0 173.212 0.768 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCC(=O)NC1 107347206 573533575 /nfs/dbraw/zinc/53/35/75/573533575.db2.gz GSBCAHYPLNYXQM-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)n1[n-]c2c(c1=O)CC[NH2+]C2 107342604 573533745 /nfs/dbraw/zinc/53/37/45/573533745.db2.gz MQBCMPFLQNSHBT-UHFFFAOYSA-N -1 0 181.239 0.403 10 0 ACAERM Nc1noc([C@H]2CCOC2)c1C(=O)[O-] 257828970 573533925 /nfs/dbraw/zinc/53/39/25/573533925.db2.gz IOXCZEGWUKFKEZ-BYPYZUCNSA-N -1 0 198.178 0.459 10 0 ACAERM O=C([O-])CCC(=O)N1CCSC1 200050446 573533931 /nfs/dbraw/zinc/53/39/31/573533931.db2.gz CBCIVTQLSZLGOB-UHFFFAOYSA-N -1 0 189.236 0.384 10 0 ACAERM O=C1CCC[C@@H](C2(C(=O)[O-])CC2)N1 107345250 573534044 /nfs/dbraw/zinc/53/40/44/573534044.db2.gz XOYGHKZLKICDND-LURJTMIESA-N -1 0 183.207 0.520 10 0 ACAERM O=C1NCCC[C@H]1C1(C(=O)[O-])CC1 107345263 573534053 /nfs/dbraw/zinc/53/40/53/573534053.db2.gz JURIECNZLUCSST-ZCFIWIBFSA-N -1 0 183.207 0.377 10 0 ACAERM C[C@@H](C[C@H]1CCCC(=O)N1)C(=O)[O-] 107347181 573534197 /nfs/dbraw/zinc/53/41/97/573534197.db2.gz JDCIMWZTUOCXGL-NKWVEPMBSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])CCn1nnc(C2CCC2)n1 258759282 573534201 /nfs/dbraw/zinc/53/42/01/573534201.db2.gz QHFIPNZIMORBRP-UHFFFAOYSA-N -1 0 196.210 0.415 10 0 ACAERM CN1CCc2nc(C(=O)[O-])oc2C1 107343800 573534251 /nfs/dbraw/zinc/53/42/51/573534251.db2.gz XQCBYAHMAMFHAZ-UHFFFAOYSA-N -1 0 182.179 0.361 10 0 ACAERM C[C@H](C[C@@H]1CCNC(=O)C1)C(=O)[O-] 107347211 573534306 /nfs/dbraw/zinc/53/43/06/573534306.db2.gz PUXAIVZLBNWZCG-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)[C@H]1OC[C@@H](CC(=O)[O-])O1 258681850 573534329 /nfs/dbraw/zinc/53/43/29/573534329.db2.gz MUMRVHHLDFEBAU-SVRRBLITSA-N -1 0 174.196 0.859 10 0 ACAERM O=C1CC[C@@H](C2(C(=O)[O-])CC2)CN1 107345252 573534351 /nfs/dbraw/zinc/53/43/51/573534351.db2.gz JHZWGPLNDMNJOD-ZCFIWIBFSA-N -1 0 183.207 0.377 10 0 ACAERM C[C@@H](C[C@H]1CCC(=O)NC1)C(=O)[O-] 107347197 573535303 /nfs/dbraw/zinc/53/53/03/573535303.db2.gz UBYYEVRIIMRJGO-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@](CON)(C(=O)[O-])C1CCC1 257828651 573534378 /nfs/dbraw/zinc/53/43/78/573534378.db2.gz INPXBZGRYYIEIS-QMMMGPOBSA-N -1 0 173.212 0.768 10 0 ACAERM CC(C)C[C@@H](C(=O)[O-])c1nnnn1C 126422716 573534399 /nfs/dbraw/zinc/53/43/99/573534399.db2.gz IBUNEUNCTGDEQI-ZCFIWIBFSA-N -1 0 198.226 0.424 10 0 ACAERM COCCO[C@@](C)(COC)C(=O)[O-] 53198685 573534465 /nfs/dbraw/zinc/53/44/65/573534465.db2.gz OBNJGAHGBJLKNZ-QMMMGPOBSA-N -1 0 192.211 0.139 10 0 ACAERM C[C@H](C[C@H]1CCC(=O)NC1)C(=O)[O-] 107347199 573534502 /nfs/dbraw/zinc/53/45/02/573534502.db2.gz UBYYEVRIIMRJGO-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CCC(=O)NC1 107347203 573534559 /nfs/dbraw/zinc/53/45/59/573534559.db2.gz GSBCAHYPLNYXQM-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)C[C@H](C(=O)[O-])c1nnnn1C 126422485 573534564 /nfs/dbraw/zinc/53/45/64/573534564.db2.gz IBUNEUNCTGDEQI-LURJTMIESA-N -1 0 198.226 0.424 10 0 ACAERM C[C@@]1(C(=O)[O-])CCc2cnc(N)nc21 257829714 573534566 /nfs/dbraw/zinc/53/45/66/573534566.db2.gz IUGIXFKEURUTNO-SECBINFHSA-N -1 0 193.206 0.347 10 0 ACAERM C[C@H](Cc1ccc[n+]([O-])c1)C(=O)[O-] 257828577 573534630 /nfs/dbraw/zinc/53/46/30/573534630.db2.gz IKADQRJBYMSBHA-SSDOTTSWSA-N -1 0 181.191 0.583 10 0 ACAERM O=C([O-])CN1C(=O)O[C@@H]2CCC[C@H]21 257828200 573534642 /nfs/dbraw/zinc/53/46/42/573534642.db2.gz IHXARUDDXBFRJR-PHDIDXHHSA-N -1 0 185.179 0.444 10 0 ACAERM O=C1CC[C@H](C2(C(=O)[O-])CC2)CN1 107345254 573534704 /nfs/dbraw/zinc/53/47/04/573534704.db2.gz JHZWGPLNDMNJOD-LURJTMIESA-N -1 0 183.207 0.377 10 0 ACAERM Nc1noc([C@@H]2CCOC2)c1C(=O)[O-] 257828971 573534725 /nfs/dbraw/zinc/53/47/25/573534725.db2.gz IOXCZEGWUKFKEZ-SCSAIBSYSA-N -1 0 198.178 0.459 10 0 ACAERM CC(C)Cc1nc(C(=O)[O-])n(C)n1 107345532 573534808 /nfs/dbraw/zinc/53/48/08/573534808.db2.gz JTPKRCXYZZXEAP-UHFFFAOYSA-N -1 0 183.211 0.712 10 0 ACAERM O=C([O-])CN1C(=O)O[C@@H]2CCC[C@@H]21 257828199 573535318 /nfs/dbraw/zinc/53/53/18/573535318.db2.gz IHXARUDDXBFRJR-NTSWFWBYSA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])Cc1cnn([C@H]2CCCO2)c1 257828426 573534880 /nfs/dbraw/zinc/53/48/80/573534880.db2.gz IHGGHDMQHRJEBR-MRVPVSSYSA-N -1 0 196.206 0.819 10 0 ACAERM O=C1C[C@@H](C2(C(=O)[O-])CC2)CCN1 107345259 573534912 /nfs/dbraw/zinc/53/49/12/573534912.db2.gz RWPICAVXNJQZFX-LURJTMIESA-N -1 0 183.207 0.377 10 0 ACAERM C[C@H]1CNc2nc(C(=O)[O-])cn2C1 107341847 573534948 /nfs/dbraw/zinc/53/49/48/573534948.db2.gz UDZZBYKXKLAPCX-YFKPBYRVSA-N -1 0 181.195 0.643 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)Nc1cc[nH]c1 258756970 573534991 /nfs/dbraw/zinc/53/49/91/573534991.db2.gz QSHQSYHFBNBVLY-YFKPBYRVSA-N -1 0 182.179 0.674 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCOC1=O 238431240 573535036 /nfs/dbraw/zinc/53/50/36/573535036.db2.gz ORGMIEWLVKYUJL-WHFBIAKZSA-N -1 0 158.153 0.270 10 0 ACAERM C[C@@H]1CCC(=O)N2[C@H]1CC[C@@H]2C(=O)[O-] 238434121 573535104 /nfs/dbraw/zinc/53/51/04/573535104.db2.gz KOWLAYXRQWPVSF-GJMOJQLCSA-N -1 0 197.234 0.861 10 0 ACAERM CCOc1ncc(C(=O)[O-])c(C)n1 107343650 573535149 /nfs/dbraw/zinc/53/51/49/573535149.db2.gz ILZXNRXEFNTNNF-UHFFFAOYSA-N -1 0 182.179 0.882 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCNC(=O)C1 107347222 573535176 /nfs/dbraw/zinc/53/51/76/573535176.db2.gz AYFPMFYZRPNKBC-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM CC(=O)O[C@@H]1CC(=O)C(C)=C1[O-] 238434271 573536099 /nfs/dbraw/zinc/53/60/99/573536099.db2.gz OEGAYVHXUOALDM-MHTLYPKNSA-N -1 0 170.164 0.096 10 0 ACAERM C[C@@H]1CCC(=O)N2[C@H](C(=O)[O-])CC[C@@H]12 238434136 573535822 /nfs/dbraw/zinc/53/58/22/573535822.db2.gz KOWLAYXRQWPVSF-CSMHCCOUSA-N -1 0 197.234 0.861 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCNC(=O)C1 107347225 573535848 /nfs/dbraw/zinc/53/58/48/573535848.db2.gz AYFPMFYZRPNKBC-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H]1C[C@@H](O)C[C@@H](CC(=O)[O-])O1 238430563 573535852 /nfs/dbraw/zinc/53/58/52/573535852.db2.gz QTMWOKLAYOJAPT-QYNIQEEDSA-N -1 0 174.196 0.390 10 0 ACAERM O=C([O-])CN1C(=O)O[C@H]2CCC[C@H]21 257828201 573535896 /nfs/dbraw/zinc/53/58/96/573535896.db2.gz IHXARUDDXBFRJR-RITPCOANSA-N -1 0 185.179 0.444 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CCNC(=O)C1 107347219 573535913 /nfs/dbraw/zinc/53/59/13/573535913.db2.gz AYFPMFYZRPNKBC-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H](C[C@H]1CCNC(=O)C1)C(=O)[O-] 107347215 573536043 /nfs/dbraw/zinc/53/60/43/573536043.db2.gz PUXAIVZLBNWZCG-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H](C[C@@H]1CCC(=O)NC1)C(=O)[O-] 107347196 573536118 /nfs/dbraw/zinc/53/61/18/573536118.db2.gz UBYYEVRIIMRJGO-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM CCC[C@@H](C(=O)[O-])c1nnnn1C 126456430 573539822 /nfs/dbraw/zinc/53/98/22/573539822.db2.gz XDYRHUUHMQTSMA-RXMQYKEDSA-N -1 0 184.199 0.178 10 0 ACAERM C[C@@H]1CCC(=O)C(F)=C1[O-] 238434619 573539977 /nfs/dbraw/zinc/53/99/77/573539977.db2.gz JKWXWJIAOXOYIS-INEUFUBQSA-N -1 0 144.145 0.893 10 0 ACAERM COc1[nH]nc2c(C(=O)[O-])cncc12 257824334 573538451 /nfs/dbraw/zinc/53/84/51/573538451.db2.gz GTIYICJOSYMOFI-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM COc1noc([C@@H](N)C(=O)[O-])c1C 107347774 573538990 /nfs/dbraw/zinc/53/89/90/573538990.db2.gz KQJDFTIXWZWVDH-SCSAIBSYSA-N -1 0 186.167 0.076 10 0 ACAERM C[C@H]1C[C@H](C)OC(C(=O)[O-])O1 238434524 573540099 /nfs/dbraw/zinc/54/00/99/573540099.db2.gz ZGGLDPDLWRPIRB-WHFBIAKZSA-N -1 0 160.169 0.611 10 0 ACAERM Cc1cnnc(C(C)(C)C(=O)[O-])n1 257829012 573539282 /nfs/dbraw/zinc/53/92/82/573539282.db2.gz IPLVFUKCWVVISH-UHFFFAOYSA-N -1 0 181.195 0.542 10 0 ACAERM C[C@@H]1CCC(=O)[C@H]([C@@H](O)C(=O)[O-])C1 238435470 573539468 /nfs/dbraw/zinc/53/94/68/573539468.db2.gz LFHRSVGFLKYHSG-ATRFCDNQSA-N -1 0 186.207 0.437 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2n[nH]cc2c1 258056251 573539548 /nfs/dbraw/zinc/53/95/48/573539548.db2.gz LAYWHBNUUSMINK-MRVPVSSYSA-N -1 0 192.174 0.681 10 0 ACAERM CC(C)N1CC[C@H](C(=O)[O-])OC1=O 258056168 573539778 /nfs/dbraw/zinc/53/97/78/573539778.db2.gz RYUKLAPKQNKMPB-ZCFIWIBFSA-N -1 0 187.195 0.690 10 0 ACAERM C[C@@H]1CCC(=O)[C@@H]([C@@H](O)C(=O)[O-])C1 238434688 573540447 /nfs/dbraw/zinc/54/04/47/573540447.db2.gz LFHRSVGFLKYHSG-GKROBHDKSA-N -1 0 186.207 0.437 10 0 ACAERM O=C([O-])Cc1cccc2[nH]c(=O)oc12 107355950 573540489 /nfs/dbraw/zinc/54/04/89/573540489.db2.gz FVTNPYMJCPINLR-UHFFFAOYSA-N -1 0 193.158 0.748 10 0 ACAERM CC(C)N1C(=S)N=NC1C(=O)[O-] 107348349 573540520 /nfs/dbraw/zinc/54/05/20/573540520.db2.gz JISPOIBMOMKYPT-UHFFFAOYSA-N -1 0 187.224 0.846 10 0 ACAERM CC(C)[C@H](C(=O)[O-])c1nnns1 259499228 573540754 /nfs/dbraw/zinc/54/07/54/573540754.db2.gz QAUUZHQATBGDOZ-BYPYZUCNSA-N -1 0 187.224 0.757 10 0 ACAERM C[C@@H](Cc1cc[n+]([O-])cc1)C(=O)[O-] 257829394 573540826 /nfs/dbraw/zinc/54/08/26/573540826.db2.gz IUVSRMHYCFILBH-ZETCQYMHSA-N -1 0 181.191 0.583 10 0 ACAERM C[C@@H]1CCC(=C(O)C(=O)[O-])C(=O)C1 238434720 573540879 /nfs/dbraw/zinc/54/08/79/573540879.db2.gz RULXHPYTWYTWDL-PHDIDXHHSA-N -1 0 184.191 0.645 10 0 ACAERM C[C@@H]1CCC(=O)O[C@@]1(C)C(=O)[O-] 238434424 573540938 /nfs/dbraw/zinc/54/09/38/573540938.db2.gz BBHRFQTTXHLXEN-SVGQVSJJSA-N -1 0 172.180 0.803 10 0 ACAERM C[C@H]1CN(C[C@@H](C)C(=O)[O-])C(=O)N1 259499393 573540972 /nfs/dbraw/zinc/54/09/72/573540972.db2.gz QCCWYBPVWKRJAP-RITPCOANSA-N -1 0 186.211 0.121 10 0 ACAERM CC(C)N1CC[C@@H](C(=O)[O-])OC1=O 258056163 573541043 /nfs/dbraw/zinc/54/10/43/573541043.db2.gz RYUKLAPKQNKMPB-LURJTMIESA-N -1 0 187.195 0.690 10 0 ACAERM C[C@H](Cc1cc[n+]([O-])cc1)C(=O)[O-] 257829392 573541246 /nfs/dbraw/zinc/54/12/46/573541246.db2.gz IUVSRMHYCFILBH-SSDOTTSWSA-N -1 0 181.191 0.583 10 0 ACAERM O=C([O-])c1cnoc1COC1COC1 308615081 573541297 /nfs/dbraw/zinc/54/12/97/573541297.db2.gz ZQOYQBWOOJWKBM-UHFFFAOYSA-N -1 0 199.162 0.288 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2n[nH]cc2c1 258056259 573541830 /nfs/dbraw/zinc/54/18/30/573541830.db2.gz LAYWHBNUUSMINK-QMMMGPOBSA-N -1 0 192.174 0.681 10 0 ACAERM COC(=O)N1CC=C(C(=O)[O-])CC1 144229784 573543289 /nfs/dbraw/zinc/54/32/89/573543289.db2.gz WGZNXIQJBNIAGU-UHFFFAOYSA-N -1 0 185.179 0.470 10 0 ACAERM C[C@H]1CN(C[C@H](C)C(=O)[O-])C(=O)N1 259499394 573543001 /nfs/dbraw/zinc/54/30/01/573543001.db2.gz QCCWYBPVWKRJAP-WDSKDSINSA-N -1 0 186.211 0.121 10 0 ACAERM CC(=O)O[C@H]1CC(=O)C(C)=C1[O-] 238434537 573543006 /nfs/dbraw/zinc/54/30/06/573543006.db2.gz OEGAYVHXUOALDM-FFWSUHOLSA-N -1 0 170.164 0.096 10 0 ACAERM CSc1nc(=O)[n-]c(=S)n1C 238434949 573543072 /nfs/dbraw/zinc/54/30/72/573543072.db2.gz GTICTLSKDRMLKK-UHFFFAOYSA-N -1 0 189.265 0.560 10 0 ACAERM C[C@@H]1O[C@H](C)[C@H](c2n[n-]c(=O)o2)[C@H]1C 83525693 573543104 /nfs/dbraw/zinc/54/31/04/573543104.db2.gz DUSCOSREDYCEJX-VWDOSNQTSA-N -1 0 198.222 0.890 10 0 ACAERM CSc1nc(=O)[n-]c(=S)[nH]1 238434933 573543122 /nfs/dbraw/zinc/54/31/22/573543122.db2.gz QMGBIYQPJSAVLB-UHFFFAOYSA-N -1 0 175.238 0.549 10 0 ACAERM CSc1c2[n-]c(=O)nc-2ncn1C 238434652 573543192 /nfs/dbraw/zinc/54/31/92/573543192.db2.gz CEVJEBFWRZUEME-UHFFFAOYSA-N -1 0 196.235 0.330 10 0 ACAERM C[C@@H]1CCC(=O)C(F)=C1[O-] 238435422 573543555 /nfs/dbraw/zinc/54/35/55/573543555.db2.gz JKWXWJIAOXOYIS-XINAWCOVSA-N -1 0 144.145 0.893 10 0 ACAERM CCC[C@H](C(=O)[O-])c1nnnn1C 126456226 573543929 /nfs/dbraw/zinc/54/39/29/573543929.db2.gz XDYRHUUHMQTSMA-YFKPBYRVSA-N -1 0 184.199 0.178 10 0 ACAERM O=C([O-])/C=C\CN1CCC(=O)CC1 201486273 573543948 /nfs/dbraw/zinc/54/39/48/573543948.db2.gz KIQAAOMVMGCTLO-UPHRSURJSA-N -1 0 183.207 0.292 10 0 ACAERM CCc1cnc2nc(C(=O)[O-])cn2c1 257824841 573544002 /nfs/dbraw/zinc/54/40/02/573544002.db2.gz HAIGPJYXGVZVJS-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM Nc1nncc(-c2ccccc2O)n1 257825275 573544066 /nfs/dbraw/zinc/54/40/66/573544066.db2.gz HCYRSRNSQSINGH-UHFFFAOYSA-N -1 0 188.190 0.826 10 0 ACAERM CC(C)CNC(=O)C[C@H](C)C(=O)[O-] 258767177 573544095 /nfs/dbraw/zinc/54/40/95/573544095.db2.gz PNCFVEXIRGVFER-ZETCQYMHSA-N -1 0 187.239 0.869 10 0 ACAERM Nc1nnc2ccccc2c1C(=O)[O-] 107349446 573544111 /nfs/dbraw/zinc/54/41/11/573544111.db2.gz DWFUNUQSUJTTSZ-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM C/C=C1\COC(=O)C[C@H]1CC(=O)[O-] 144371661 573545033 /nfs/dbraw/zinc/54/50/33/573545033.db2.gz MRTKEGDWVJCJJG-XBNAYDIESA-N -1 0 184.191 0.971 10 0 ACAERM COc1c(O)ccc2c1NC(=O)C2=O 238435585 573545131 /nfs/dbraw/zinc/54/51/31/573545131.db2.gz YVCGTQCPGYBKJO-UHFFFAOYSA-N -1 0 193.158 0.536 10 0 ACAERM O=C1CC[C@H](C2(C(=O)[O-])CCC2)CN1 107365268 573545304 /nfs/dbraw/zinc/54/53/04/573545304.db2.gz CLJWGPYTRRHFKP-ZETCQYMHSA-N -1 0 197.234 0.768 10 0 ACAERM Cc1nnn2c(C(=O)[O-])ccnc12 257824405 573545415 /nfs/dbraw/zinc/54/54/15/573545415.db2.gz GSUBVLKHCBQKNB-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CCC(=O)NC1 107367638 573545748 /nfs/dbraw/zinc/54/57/48/573545748.db2.gz XJTOPYTZOMLSLQ-IONNQARKSA-N -1 0 199.250 0.869 10 0 ACAERM O=C1CCC[C@@H](C2(C(=O)[O-])CCC2)N1 107365261 573546908 /nfs/dbraw/zinc/54/69/08/573546908.db2.gz SNJANJYNMVLLJW-ZETCQYMHSA-N -1 0 197.234 0.910 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CCNC(=O)C1 107367641 573547004 /nfs/dbraw/zinc/54/70/04/573547004.db2.gz DXMDZSKQLDTSBB-VXNVDRBHSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H](C(=O)[O-])c1ccnc(N(C)C)n1 107361614 573547164 /nfs/dbraw/zinc/54/71/64/573547164.db2.gz WRRGVGRGKVVOFN-LURJTMIESA-N -1 0 195.222 0.731 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CCCNC1=O 107367648 573547180 /nfs/dbraw/zinc/54/71/80/573547180.db2.gz NBFFJJZQSOTHDF-YUMQZZPRSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@]1(c2c[nH]c(C(=O)[O-])n2)CCOC1 258056898 573547195 /nfs/dbraw/zinc/54/71/95/573547195.db2.gz KJWYRDFLKQMXLT-VIFPVBQESA-N -1 0 196.206 0.786 10 0 ACAERM Cc1nc([C@H](C)N)oc1C(=O)[O-] 238436541 573547268 /nfs/dbraw/zinc/54/72/68/573547268.db2.gz AXLJLBKKSLCSIX-VKHMYHEASA-N -1 0 170.168 0.701 10 0 ACAERM COc1nc(C)c(N)cc1C(=O)[O-] 257825989 573547287 /nfs/dbraw/zinc/54/72/87/573547287.db2.gz HHUCAEABMIFYAV-UHFFFAOYSA-N -1 0 182.179 0.679 10 0 ACAERM O=C([O-])[C@@H]1Cc2c(O)cc(F)cc2N1 107365101 573547457 /nfs/dbraw/zinc/54/74/57/573547457.db2.gz IVUDIDRVGDQREN-ZETCQYMHSA-N -1 0 197.165 0.953 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCCC(=O)[C@@H]1O 238435962 573547458 /nfs/dbraw/zinc/54/74/58/573547458.db2.gz GXBVWKJPSVISNJ-SHYZEUOFSA-N -1 0 186.207 0.437 10 0 ACAERM C[C@H]1CC[C@H](C(=O)[O-])C(=O)O1 238435760 573547660 /nfs/dbraw/zinc/54/76/60/573547660.db2.gz GKOJVCKCKOJUMC-CRCLSJGQSA-N -1 0 158.153 0.413 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@@H]1CCNC(=O)C1 107367640 573547713 /nfs/dbraw/zinc/54/77/13/573547713.db2.gz DXMDZSKQLDTSBB-APPZFPTMSA-N -1 0 199.250 0.869 10 0 ACAERM C=Cn1[n-]c(C(=O)[O-])c(C)c1=O 238435857 573547727 /nfs/dbraw/zinc/54/77/27/573547727.db2.gz OHKFBRYEEKEBEV-SCSAIBSYSA-N -1 0 168.152 0.049 10 0 ACAERM CCCc1cnc(N)nc1C(=O)[O-] 257825574 573547793 /nfs/dbraw/zinc/54/77/93/573547793.db2.gz HDRJTZLWLOWRFW-UHFFFAOYSA-N -1 0 181.195 0.710 10 0 ACAERM C[C@H]1C(=O)N[C@@H](C(=O)[O-])C1(C)C 238436486 573547839 /nfs/dbraw/zinc/54/78/39/573547839.db2.gz RWMHKMAQVGDHCM-WHFBIAKZSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@H](N)c1nc(/C=C/C(=O)[O-])co1 238436437 573547984 /nfs/dbraw/zinc/54/79/84/573547984.db2.gz HYAHHDGPRFFSNH-HRJJCQLASA-N -1 0 182.179 0.792 10 0 ACAERM O=C1NCCC[C@H]1C1(C(=O)[O-])CCC1 107365278 573547987 /nfs/dbraw/zinc/54/79/87/573547987.db2.gz ZKOKKMKSPRHZSX-SSDOTTSWSA-N -1 0 197.234 0.768 10 0 ACAERM O=C1CCC[C@H](C2(C(=O)[O-])CCC2)N1 107365257 573548003 /nfs/dbraw/zinc/54/80/03/573548003.db2.gz SNJANJYNMVLLJW-SSDOTTSWSA-N -1 0 197.234 0.910 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CCCNC1=O 107367649 573548063 /nfs/dbraw/zinc/54/80/63/573548063.db2.gz NBFFJJZQSOTHDF-JGVFFNPUSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H]1C(=O)N[C@H](C(=O)[O-])C1(C)C 238436582 573548244 /nfs/dbraw/zinc/54/82/44/573548244.db2.gz RWMHKMAQVGDHCM-CRCLSJGQSA-N -1 0 171.196 0.232 10 0 ACAERM O=C([O-])Cn1cc(N2CCCC2)cn1 86658646 573548279 /nfs/dbraw/zinc/54/82/79/573548279.db2.gz ZTIDZTCTVXLMGD-UHFFFAOYSA-N -1 0 195.222 0.568 10 0 ACAERM CSc1nc(C)c(CO)c(=O)[nH]1 238435749 573548284 /nfs/dbraw/zinc/54/82/84/573548284.db2.gz IICLKPOZFHAFBY-UHFFFAOYSA-N -1 0 186.236 0.293 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CCC(=O)NC1 107367636 573548291 /nfs/dbraw/zinc/54/82/91/573548291.db2.gz XJTOPYTZOMLSLQ-CBAPKCEASA-N -1 0 199.250 0.869 10 0 ACAERM CCCN1C(=O)[C@@H]2C[C@@H]2[C@H]1C(=O)[O-] 257825988 573548527 /nfs/dbraw/zinc/54/85/27/573548527.db2.gz HHTVFZOUEMBMJO-XVMARJQXSA-N -1 0 183.207 0.328 10 0 ACAERM Cc1nc(C(=O)[O-])nc2c1CCOC2 257826274 573548618 /nfs/dbraw/zinc/54/86/18/573548618.db2.gz HNINNTQJAWPXPY-UHFFFAOYSA-N -1 0 194.190 0.556 10 0 ACAERM Cn1ncc(/C=C\C(=O)[O-])c1C=O 686246935 573548647 /nfs/dbraw/zinc/54/86/47/573548647.db2.gz NEYRFNYSWJJTOX-IHWYPQMZSA-N -1 0 180.163 0.330 10 0 ACAERM CC(C)[C@H]1CNC(=O)N1CC(=O)[O-] 258770305 573548680 /nfs/dbraw/zinc/54/86/80/573548680.db2.gz LHFCEKBODOZNOE-ZCFIWIBFSA-N -1 0 186.211 0.121 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[C@H]1CCCNC1=O 107367651 573548756 /nfs/dbraw/zinc/54/87/56/573548756.db2.gz NBFFJJZQSOTHDF-SFYZADRCSA-N -1 0 199.250 0.869 10 0 ACAERM CNc1cc(C(=O)[O-])c(Cl)nn1 259502842 573548782 /nfs/dbraw/zinc/54/87/82/573548782.db2.gz QYOSDJUFFGLCRF-UHFFFAOYSA-N -1 0 187.586 0.870 10 0 ACAERM O=C([O-])[C@H]1Cc2c(O)ccc(F)c2N1 107365106 573548788 /nfs/dbraw/zinc/54/87/88/573548788.db2.gz HWBPHDVLZFAFDM-ZCFIWIBFSA-N -1 0 197.165 0.953 10 0 ACAERM Cc1nc(C(=O)[O-])nc2c1COCC2 257826231 573548972 /nfs/dbraw/zinc/54/89/72/573548972.db2.gz HMKAGZHOZMSHMU-UHFFFAOYSA-N -1 0 194.190 0.556 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](C)C(=O)N1 238436226 573548979 /nfs/dbraw/zinc/54/89/79/573548979.db2.gz BZAHFYSIDCIMET-GSVOUGTGSA-N -1 0 155.153 0.111 10 0 ACAERM C[C@H]1C(=O)OC[C@@H]1CC(=O)[O-] 238437738 573550367 /nfs/dbraw/zinc/55/03/67/573550367.db2.gz WXJWNISRKQWKRM-UHNVWZDZSA-N -1 0 158.153 0.270 10 0 ACAERM C[C@H]1C[C@H](CCC(=O)[O-])C(=O)O1 238438270 573550522 /nfs/dbraw/zinc/55/05/22/573550522.db2.gz KCFUGVMSKQJUDK-WDSKDSINSA-N -1 0 172.180 0.803 10 0 ACAERM C[C@H]1C(=O)O[C@H](C(=O)[O-])C1(C)C 238437249 573550651 /nfs/dbraw/zinc/55/06/51/573550651.db2.gz GUJXJQYEKHEUCW-CRCLSJGQSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@H](C(N)=O)[C@H]1C[C@@H](C(=O)[O-])C1(C)C 238436974 573550770 /nfs/dbraw/zinc/55/07/70/573550770.db2.gz QOPOSZVQSKYFIK-XVMARJQXSA-N -1 0 199.250 0.855 10 0 ACAERM CC1=C([O-])C(C)(C)OC1=O 238437064 573550884 /nfs/dbraw/zinc/55/08/84/573550884.db2.gz PWMYMYHXXBGTSG-SCSAIBSYSA-N -1 0 142.154 0.527 10 0 ACAERM C[C@H]1C[C@H](CCC(=O)[O-])CNC1=O 238438300 573550952 /nfs/dbraw/zinc/55/09/52/573550952.db2.gz DMUFTXLIUDOMRL-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM CCCN1C(=O)[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-] 257825987 573551280 /nfs/dbraw/zinc/55/12/80/573551280.db2.gz HHTVFZOUEMBMJO-RRKCRQDMSA-N -1 0 183.207 0.328 10 0 ACAERM Cc1nc([C@H]2CC[C@H](C(=O)[O-])O2)n[nH]1 223143832 573551335 /nfs/dbraw/zinc/55/13/35/573551335.db2.gz JGPZWTMGRSSGCW-PHDIDXHHSA-N -1 0 197.194 0.418 10 0 ACAERM C[C@@]12CCC[C@@H](OC1=O)[C@@H]2C(=O)[O-] 238437143 573551379 /nfs/dbraw/zinc/55/13/79/573551379.db2.gz CIRBFEXYJLOTTJ-KCRUCZTKSA-N -1 0 184.191 0.803 10 0 ACAERM COc1c(C)nn(C)c1CC(=O)[O-] 257825592 573551520 /nfs/dbraw/zinc/55/15/20/573551520.db2.gz HEGQHYLJLHBUPK-UHFFFAOYSA-N -1 0 184.195 0.364 10 0 ACAERM C[C@H]1C[C@H](CC(=O)[O-])OC1=O 238437885 573551539 /nfs/dbraw/zinc/55/15/39/573551539.db2.gz SNFZUFVJTQGQDR-CRCLSJGQSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@H](O)CCCn1cc(C(=O)[O-])cn1 393667216 573551564 /nfs/dbraw/zinc/55/15/64/573551564.db2.gz NADXOTFDSVKXBQ-ZETCQYMHSA-N -1 0 198.222 0.742 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1C[C@@H](C(N)=O)C1(C)C 238436958 573552139 /nfs/dbraw/zinc/55/21/39/573552139.db2.gz KMPDYUPKLYLDSZ-XVMARJQXSA-N -1 0 199.250 0.855 10 0 ACAERM CSc1nc(N)c(C)c(C(=O)[O-])n1 238437705 573552017 /nfs/dbraw/zinc/55/20/17/573552017.db2.gz NMVLJLQUAOSNRJ-UHFFFAOYSA-N -1 0 199.235 0.787 10 0 ACAERM C[C@H]([NH3+])c1occ(C(=O)[O-])c1C(=O)[O-] 238437585 573552054 /nfs/dbraw/zinc/55/20/54/573552054.db2.gz RRIXWHRKGZJRDW-VKHMYHEASA-N -1 0 199.162 0.696 10 0 ACAERM Cc1nc([C@@H]2CC[C@@H](C(=O)[O-])O2)n[nH]1 223143643 573552125 /nfs/dbraw/zinc/55/21/25/573552125.db2.gz JGPZWTMGRSSGCW-WDSKDSINSA-N -1 0 197.194 0.418 10 0 ACAERM CC1=CC(=O)O[C@@H]1[C@H](C)C(=O)[O-] 238437233 573552235 /nfs/dbraw/zinc/55/22/35/573552235.db2.gz XOJQZWJVIWWZFZ-FSPLSTOPSA-N -1 0 170.164 0.579 10 0 ACAERM CNC(=O)c1cc(O)ccc1C(=O)[O-] 95712210 573552327 /nfs/dbraw/zinc/55/23/27/573552327.db2.gz GAVNSVKABRNEFF-UHFFFAOYSA-N -1 0 195.174 0.450 10 0 ACAERM C[C@@H](O)CCCn1cc(C(=O)[O-])cn1 393667214 573552332 /nfs/dbraw/zinc/55/23/32/573552332.db2.gz NADXOTFDSVKXBQ-SSDOTTSWSA-N -1 0 198.222 0.742 10 0 ACAERM Cc1cc(=O)nc2n1[C@@H](C)C(=O)N2 238436900 573552476 /nfs/dbraw/zinc/55/24/76/573552476.db2.gz SANCVPLCUIGXPX-YFKPBYRVSA-N -1 0 179.179 0.065 10 0 ACAERM COc1[n-]ncc(=O)c1Cl 238436887 573552487 /nfs/dbraw/zinc/55/24/87/573552487.db2.gz MFTRTNMOEXAEKN-UHFFFAOYSA-N -1 0 160.560 0.432 10 0 ACAERM CCCn1c(=O)[nH]c(=O)n1CCC 238264738 573552492 /nfs/dbraw/zinc/55/24/92/573552492.db2.gz ZHSGJQSYHFOEDH-UHFFFAOYSA-N -1 0 185.227 0.158 10 0 ACAERM C[C@H]1C[C@H](CC(=O)[O-])C(=O)N1C 238437649 573552493 /nfs/dbraw/zinc/55/24/93/573552493.db2.gz VQGXMKLJTXFTQG-NTSWFWBYSA-N -1 0 171.196 0.328 10 0 ACAERM O=C([O-])CCc1nnc2n1CCCN2 257830126 573552866 /nfs/dbraw/zinc/55/28/66/573552866.db2.gz IWVIAEKZRLNONG-UHFFFAOYSA-N -1 0 196.210 0.111 10 0 ACAERM Cc1nc([C@H]2CC[C@@H](C(=O)[O-])O2)n[nH]1 223143703 573552887 /nfs/dbraw/zinc/55/28/87/573552887.db2.gz JGPZWTMGRSSGCW-RITPCOANSA-N -1 0 197.194 0.418 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](C)C(=O)O1 238437078 573552966 /nfs/dbraw/zinc/55/29/66/573552966.db2.gz QYNFQEAGEBYMCL-GSVOUGTGSA-N -1 0 156.137 0.538 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])[C@@]1(C)O 238438187 573552993 /nfs/dbraw/zinc/55/29/93/573552993.db2.gz HCSTVAVXDYRQRH-CHKWXVPMSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)[C@H]1CN(CC(=O)[O-])C(=O)N1 258773455 573553084 /nfs/dbraw/zinc/55/30/84/573553084.db2.gz LKQBFQSILBFJNS-ZCFIWIBFSA-N -1 0 186.211 0.121 10 0 ACAERM NOCc1ccc(C(=O)[O-])c(F)c1 236314639 573553341 /nfs/dbraw/zinc/55/33/41/573553341.db2.gz SZXILWIPKIBTHW-UHFFFAOYSA-N -1 0 185.154 0.914 10 0 ACAERM C[C@H]1CC[C@H](C)C1(C(N)=O)C(=O)[O-] 238437028 573553479 /nfs/dbraw/zinc/55/34/79/573553479.db2.gz HEVNSBRYECKYFD-WDSKDSINSA-N -1 0 185.223 0.609 10 0 ACAERM Cn1ccc(-n2cccc2C(=O)[O-])n1 75386279 573553528 /nfs/dbraw/zinc/55/35/28/573553528.db2.gz LKSQUEJWTPLTBZ-UHFFFAOYSA-N -1 0 191.190 0.909 10 0 ACAERM COc1c(O)cccc1[C@H]([NH3+])C(=O)[O-] 238436850 573553533 /nfs/dbraw/zinc/55/35/33/573553533.db2.gz BRHICFOVBVWRJZ-ZETCQYMHSA-N -1 0 197.190 0.485 10 0 ACAERM C[C@H]([NH3+])c1ncc(C(=O)[O-])cc1F 238436876 573553545 /nfs/dbraw/zinc/55/35/45/573553545.db2.gz WONGFOPJENIFHT-BYPYZUCNSA-N -1 0 184.170 0.939 10 0 ACAERM CNC(=O)c1ccc(C(=O)[O-])cc1O 95712301 573553575 /nfs/dbraw/zinc/55/35/75/573553575.db2.gz DMORDUIHBSIYQV-UHFFFAOYSA-N -1 0 195.174 0.450 10 0 ACAERM Cn1ncc2c(=O)[nH]cc(C(=O)[O-])c21 257830217 573553590 /nfs/dbraw/zinc/55/35/90/573553590.db2.gz IYSCOXGQDSODCJ-UHFFFAOYSA-N -1 0 193.162 0.372 10 0 ACAERM Nc1ncc(CCCC(=O)[O-])cn1 257830170 573553596 /nfs/dbraw/zinc/55/35/96/573553596.db2.gz JCZCMHKFYCTVNA-UHFFFAOYSA-N -1 0 181.195 0.466 10 0 ACAERM COCc1cc(C(=O)[O-])sn1 75396296 573553893 /nfs/dbraw/zinc/55/38/93/573553893.db2.gz BVHWXBDTEIMINR-UHFFFAOYSA-N -1 0 173.193 0.988 10 0 ACAERM C[C@H]1C(=O)O[C@@H](C(=O)[O-])C1(C)C 238437154 573553921 /nfs/dbraw/zinc/55/39/21/573553921.db2.gz GUJXJQYEKHEUCW-WHFBIAKZSA-N -1 0 172.180 0.659 10 0 ACAERM COc1[nH]nc(C(=O)[O-])c1C1CC1 257830206 573554182 /nfs/dbraw/zinc/55/41/82/573554182.db2.gz JDQWIJNYRQMNSJ-UHFFFAOYSA-N -1 0 182.179 0.994 10 0 ACAERM CC(C)(C)NC(=O)C[P@@](=O)([O-])O 197043468 573554191 /nfs/dbraw/zinc/55/41/91/573554191.db2.gz CPHVTVJUMPEMMW-UHFFFAOYSA-N -1 0 195.155 0.079 10 0 ACAERM N#C[C@H](N)c1ccc([N+](=O)[O-])c([O-])c1 95682451 573554310 /nfs/dbraw/zinc/55/43/10/573554310.db2.gz YFUWYSMUAXKIKK-LURJTMIESA-N -1 0 193.162 0.824 10 0 ACAERM CCc1ncc2onc(C(=O)[O-])c2n1 75397302 573554453 /nfs/dbraw/zinc/55/44/53/573554453.db2.gz GLAJALZONOHNTB-UHFFFAOYSA-N -1 0 193.162 0.878 10 0 ACAERM C[C@@H]1C[C@](O)(CCC(=O)[O-])CO1 401976634 573555503 /nfs/dbraw/zinc/55/55/03/573555503.db2.gz VREYAZODLKXHRP-HTRCEHHLSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@H]1CC[C@@H](C)C1(C(N)=O)C(=O)[O-] 238438764 573555594 /nfs/dbraw/zinc/55/55/94/573555594.db2.gz HEVNSBRYECKYFD-PHDIDXHHSA-N -1 0 185.223 0.609 10 0 ACAERM C[C@@H]1CC[C@@H](C)[C@@H](C(=O)C(=O)[O-])C1=O 238438390 573556544 /nfs/dbraw/zinc/55/65/44/573556544.db2.gz CWQHIIXZOJNMBY-FSDSQADBSA-N -1 0 198.218 0.891 10 0 ACAERM Cn1ncnc1[C@H]1CC[C@H](C(=O)[O-])O1 223148246 573556561 /nfs/dbraw/zinc/55/65/61/573556561.db2.gz NNPLGRIFIZDOFZ-PHDIDXHHSA-N -1 0 197.194 0.120 10 0 ACAERM CN1C(=O)[C@H](C(C)(C)C)C[C@@H]1C(=O)[O-] 258060775 573556584 /nfs/dbraw/zinc/55/65/84/573556584.db2.gz KTDVQJXXZCXONA-RNFRBKRXSA-N -1 0 199.250 0.964 10 0 ACAERM C[C@H](CO)n1cc(C(=O)[O-])cn1 238439154 573556599 /nfs/dbraw/zinc/55/65/99/573556599.db2.gz MRRIOQJTSAKUBJ-RXMQYKEDSA-N -1 0 170.168 0.135 10 0 ACAERM C[C@H]1C(C)(C)C(=O)N[C@]1(C)C(=O)[O-] 238438506 573556628 /nfs/dbraw/zinc/55/66/28/573556628.db2.gz YJVJLSKMJZBWQX-CDUCUWFYSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H]1CC=C([C@@H](NC=O)C(=O)[O-])CC1 238438761 573556782 /nfs/dbraw/zinc/55/67/82/573556782.db2.gz LSAQLMFSQHBTJL-IONNQARKSA-N -1 0 197.234 0.932 10 0 ACAERM Cn1ncnc1[C@@H]1CC[C@@H](C(=O)[O-])O1 223148061 573557386 /nfs/dbraw/zinc/55/73/86/573557386.db2.gz NNPLGRIFIZDOFZ-WDSKDSINSA-N -1 0 197.194 0.120 10 0 ACAERM O=C([O-])c1cc(-c2cn[nH]c2)no1 75405699 573557463 /nfs/dbraw/zinc/55/74/63/573557463.db2.gz VXRIHJOMUFDABK-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM CC1(C(=O)N[C@@H](C(=O)[O-])C2CC2)CC1 308620723 573557504 /nfs/dbraw/zinc/55/75/04/573557504.db2.gz SZEFROSAEXGIFF-SSDOTTSWSA-N -1 0 197.234 0.766 10 0 ACAERM CCNc1cc(C(=O)[O-])c(OC)nn1 259507273 573559429 /nfs/dbraw/zinc/55/94/29/573559429.db2.gz RKDAFAPJHXOPEG-UHFFFAOYSA-N -1 0 197.194 0.615 10 0 ACAERM Cc1nc2scc([O-])n2n1 75411555 573557742 /nfs/dbraw/zinc/55/77/42/573557742.db2.gz USNFBXQBLMXVRC-UHFFFAOYSA-N -1 0 155.182 0.332 10 0 ACAERM Cn1cc(-c2nc(=S)o[n-]2)cn1 83574853 573559458 /nfs/dbraw/zinc/55/94/58/573559458.db2.gz OVRYNCGLNKHOGF-UHFFFAOYSA-N -1 0 182.208 0.759 10 0 ACAERM CC1(C(=O)N[C@H](C(=O)[O-])C2CC2)CC1 308620724 573557956 /nfs/dbraw/zinc/55/79/56/573557956.db2.gz SZEFROSAEXGIFF-ZETCQYMHSA-N -1 0 197.234 0.766 10 0 ACAERM CCN1CC(n2cc(C(=O)[O-])cn2)C1 257830733 573557997 /nfs/dbraw/zinc/55/79/97/573557997.db2.gz JEGAVQOWRJBODS-UHFFFAOYSA-N -1 0 195.222 0.458 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]2CCCCN2C1=O 258060311 573558203 /nfs/dbraw/zinc/55/82/03/573558203.db2.gz SMIAZWSOZOTEFY-YUMQZZPRSA-N -1 0 197.234 0.862 10 0 ACAERM CC(=O)C1=C(O)C(C)=C([O-])C1O 238440023 573558597 /nfs/dbraw/zinc/55/85/97/573558597.db2.gz MACAMXSQPPBCAW-NQXXGFSBSA-N -1 0 170.164 0.738 10 0 ACAERM O=C1CC2(CCC(C(=O)[O-])CC2)ON1 257830802 573558684 /nfs/dbraw/zinc/55/86/84/573558684.db2.gz HHBNETNGBSPWKQ-UHFFFAOYSA-N -1 0 199.206 0.452 10 0 ACAERM CCc1cnc2ccnn2c1C(=O)[O-] 257830722 573558749 /nfs/dbraw/zinc/55/87/49/573558749.db2.gz JEAITKCJYZBRHA-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM CCN1C(=O)[C@@H](C(=O)[O-])CC12CC2 257830290 573558779 /nfs/dbraw/zinc/55/87/79/573558779.db2.gz JEZGLAOTEORSGX-LURJTMIESA-N -1 0 183.207 0.472 10 0 ACAERM Cn1ccc(-c2nc(Cl)n[nH]2)n1 83575089 573558809 /nfs/dbraw/zinc/55/88/09/573558809.db2.gz PSSKYXUJIDODIA-UHFFFAOYSA-N -1 0 183.602 0.859 10 0 ACAERM Cn1cncc1-c1cc(C(=O)[O-])on1 75405712 573558925 /nfs/dbraw/zinc/55/89/25/573558925.db2.gz KXOAVIXORDQCEZ-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM CCC1C(=O)C(=O)O[C@@H]1CC(=O)[O-] 145130274 573559485 /nfs/dbraw/zinc/55/94/85/573559485.db2.gz GSGNLXOKFZTBJS-RXMQYKEDSA-N -1 0 186.163 0.609 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2CCCCN2C1=O 258060305 573558985 /nfs/dbraw/zinc/55/89/85/573558985.db2.gz SMIAZWSOZOTEFY-JGVFFNPUSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])c1cc(-c2cccnn2)no1 75405776 573558990 /nfs/dbraw/zinc/55/89/90/573558990.db2.gz OMSMPAXXKGXMRF-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM Cn1cc(-c2nc(Cl)n[nH]2)cn1 83575091 573559087 /nfs/dbraw/zinc/55/90/87/573559087.db2.gz QBTZCTBEFOYNCC-UHFFFAOYSA-N -1 0 183.602 0.859 10 0 ACAERM Cc1cnc2c(N)cnn2c1C(=O)[O-] 257830725 573559166 /nfs/dbraw/zinc/55/91/66/573559166.db2.gz JECNJQLNQLMTPL-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM CC[C@@H](C(=O)[O-])c1nonc1N 75412679 573559296 /nfs/dbraw/zinc/55/92/96/573559296.db2.gz MCNOVSXXEXIVTB-GSVOUGTGSA-N -1 0 171.156 0.230 10 0 ACAERM CCOC(=O)c1[n-]c(C)nc1C=O 259614231 573559409 /nfs/dbraw/zinc/55/94/09/573559409.db2.gz FHEWHHWNNXKJMM-UHFFFAOYSA-N -1 0 182.179 0.707 10 0 ACAERM CC(=O)C1=C(O)C(C)=C([O-])C1O 238440010 573561053 /nfs/dbraw/zinc/56/10/53/573561053.db2.gz MACAMXSQPPBCAW-WUJLRWPWSA-N -1 0 170.164 0.738 10 0 ACAERM CCc1nc2scc([O-])n2n1 75411557 573561001 /nfs/dbraw/zinc/56/10/01/573561001.db2.gz QQRGQNFXLXNUKO-UHFFFAOYSA-N -1 0 169.209 0.586 10 0 ACAERM O=C([O-])C1(c2cc[nH]n2)CCOCC1 82385936 573560858 /nfs/dbraw/zinc/56/08/58/573560858.db2.gz DDZDNZHHLFRLQL-UHFFFAOYSA-N -1 0 196.206 0.543 10 0 ACAERM CCc1nnn2c(C(=O)[O-])ccnc12 257830726 573561614 /nfs/dbraw/zinc/56/16/14/573561614.db2.gz JEDLOLRZLLZLSB-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM COC(=O)c1c(C(=O)[O-])[nH]c(C)c1N 259512303 573563037 /nfs/dbraw/zinc/56/30/37/573563037.db2.gz ADERDJVNIHPVLC-UHFFFAOYSA-N -1 0 198.178 0.390 10 0 ACAERM O=C([O-])c1cc(-c2c[nH]cn2)no1 75405711 573561869 /nfs/dbraw/zinc/56/18/69/573561869.db2.gz ZFCNYPQVRSWOHX-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM Nc1nc(C(=O)[O-])c(C(F)(F)F)[nH]1 257830744 573561931 /nfs/dbraw/zinc/56/19/31/573561931.db2.gz JEWBIZIBKJVDRU-UHFFFAOYSA-N -1 0 195.100 0.709 10 0 ACAERM C[C@](O)(C(=O)[O-])C1(O)CCCCC1 238440210 573561997 /nfs/dbraw/zinc/56/19/97/573561997.db2.gz BQEXGTFCBWSPNW-QMMMGPOBSA-N -1 0 188.223 0.517 10 0 ACAERM CC(C)(Cc1nnns1)C(=O)[O-] 259509933 573562038 /nfs/dbraw/zinc/56/20/38/573562038.db2.gz QXHBJOTXIVZGDI-UHFFFAOYSA-N -1 0 187.224 0.586 10 0 ACAERM CCc1cn(C)c(CC(=O)[O-])n1 75408307 573562230 /nfs/dbraw/zinc/56/22/30/573562230.db2.gz QZLLNSMEEJCZEK-UHFFFAOYSA-N -1 0 168.196 0.610 10 0 ACAERM O=C([O-])[C@@]1(O)CCCC12CC2 107399426 573562287 /nfs/dbraw/zinc/56/22/87/573562287.db2.gz WHFIBFYFRDKRSO-QMMMGPOBSA-N -1 0 156.181 0.766 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc(CO)c(O)c1 258061969 573562400 /nfs/dbraw/zinc/56/24/00/573562400.db2.gz LPIYWWSAICJXDT-QMMMGPOBSA-N -1 0 198.174 0.003 10 0 ACAERM Cc1nnc(N2CC(C(=O)[O-])C2)s1 83583437 573562429 /nfs/dbraw/zinc/56/24/29/573562429.db2.gz IXYVYXXUESQQTK-UHFFFAOYSA-N -1 0 199.235 0.367 10 0 ACAERM Nc1nccnc1SCC(=O)[O-] 236352483 573562499 /nfs/dbraw/zinc/56/24/99/573562499.db2.gz HMEALBRHZIIKTN-UHFFFAOYSA-N -1 0 185.208 0.236 10 0 ACAERM Cc1nc2c(C(=O)[O-])ncn2nc1C 257831220 573562789 /nfs/dbraw/zinc/56/27/89/573562789.db2.gz JIEOJWMQQBNAMW-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])OC(=O)C1(C)C 238440122 573562676 /nfs/dbraw/zinc/56/26/76/573562676.db2.gz WUXHQWZWEUPKLW-WHFBIAKZSA-N -1 0 172.180 0.659 10 0 ACAERM O=C([O-])[C@]1(O)CCC[C@H]2C[C@H]21 107399435 573563515 /nfs/dbraw/zinc/56/35/15/573563515.db2.gz GWJBYJVUFGUXGB-BBVRLYRLSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])Cc1cnc2c(c1)CCOC2 258062383 573563188 /nfs/dbraw/zinc/56/31/88/573563188.db2.gz SRNQUOCMHVLXOO-UHFFFAOYSA-N -1 0 193.202 0.781 10 0 ACAERM Cc1ncc(CCCC(=O)[O-])c(N)n1 257831223 573563283 /nfs/dbraw/zinc/56/32/83/573563283.db2.gz JIHJCPMLWCCHMQ-UHFFFAOYSA-N -1 0 195.222 0.775 10 0 ACAERM C[C@@H](C(=O)[O-])c1cccc(=O)n1C 257831170 573563494 /nfs/dbraw/zinc/56/34/94/573563494.db2.gz JNYJDPUKKQUVDC-ZCFIWIBFSA-N -1 0 181.191 0.573 10 0 ACAERM O=C([O-])CCOC(=O)c1ccc[nH]1 393536454 573563508 /nfs/dbraw/zinc/56/35/08/573563508.db2.gz GQRAZYDZFDLWSE-UHFFFAOYSA-N -1 0 183.163 0.646 10 0 ACAERM O=C([O-])CCN1C(=O)O[C@H]2CCC[C@@H]21 257831693 573564358 /nfs/dbraw/zinc/56/43/58/573564358.db2.gz HQFAUFDPSSHHFU-BQBZGAKWSA-N -1 0 199.206 0.834 10 0 ACAERM C[C@H](C(=O)[O-])c1cccc(=O)n1C 257831168 573563847 /nfs/dbraw/zinc/56/38/47/573563847.db2.gz JNYJDPUKKQUVDC-LURJTMIESA-N -1 0 181.191 0.573 10 0 ACAERM NOCC1(CC(=O)[O-])CCCC1 257831549 573563999 /nfs/dbraw/zinc/56/39/99/573563999.db2.gz JSHGVFUSETUCJI-UHFFFAOYSA-N -1 0 173.212 0.912 10 0 ACAERM CC(C)[C@H](CNC=O)C(=O)[O-] 83593389 573564011 /nfs/dbraw/zinc/56/40/11/573564011.db2.gz FANVUXYQDSRLQK-LURJTMIESA-N -1 0 159.185 0.089 10 0 ACAERM Nc1nccnc1S/C=C/C(=O)[O-] 236351048 573564194 /nfs/dbraw/zinc/56/41/94/573564194.db2.gz PUCMWMUGCXWERL-DAFODLJHSA-N -1 0 197.219 0.749 10 0 ACAERM CC1([P@@](=O)([O-])O)CC1 145222151 573564235 /nfs/dbraw/zinc/56/42/35/573564235.db2.gz YMAAHVBAROOBFL-UHFFFAOYSA-N -1 0 136.087 0.717 10 0 ACAERM CC(C)[C@@H](CNC=O)C(=O)[O-] 83593386 573564311 /nfs/dbraw/zinc/56/43/11/573564311.db2.gz FANVUXYQDSRLQK-ZCFIWIBFSA-N -1 0 159.185 0.089 10 0 ACAERM CC(=O)O[C@@H]1C[C@@H](C)O[C@@H]1C(=O)[O-] 238432848 573564507 /nfs/dbraw/zinc/56/45/07/573564507.db2.gz FFXRSLMOVQNPET-QXRNQMCJSA-N -1 0 188.179 0.180 10 0 ACAERM CC1=Nc2c(nc(=O)[nH]c2N)O[C@H]1C 238432719 573564592 /nfs/dbraw/zinc/56/45/92/573564592.db2.gz VENGFXBPPFZBHF-BYPYZUCNSA-N -1 0 194.194 0.225 10 0 ACAERM O=C([O-])[C@]1(O)CCC[C@@H]2C[C@@H]21 107399428 573564666 /nfs/dbraw/zinc/56/46/66/573564666.db2.gz GWJBYJVUFGUXGB-CHKWXVPMSA-N -1 0 156.181 0.622 10 0 ACAERM COC(=O)[C@]1(Cl)C[C@H]1C(=O)[O-] 145233063 573566457 /nfs/dbraw/zinc/56/64/57/573566457.db2.gz QJDXLZDPYTWCAC-DZSWIPIPSA-N -1 0 178.571 0.242 10 0 ACAERM C/C=C/COC(=O)/C=C\C(=O)[O-] 145391342 573566606 /nfs/dbraw/zinc/56/66/06/573566606.db2.gz WAMIZPYYZXXGRH-IAROGAJJSA-N -1 0 170.164 0.747 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CCSC1 107400917 573566610 /nfs/dbraw/zinc/56/66/10/573566610.db2.gz LKZLMEZEHQCWIY-WHFBIAKZSA-N -1 0 162.210 0.185 10 0 ACAERM COC(=O)[C@@]1(Cl)C[C@H]1C(=O)[O-] 145232869 573566869 /nfs/dbraw/zinc/56/68/69/573566869.db2.gz QJDXLZDPYTWCAC-BBIVZNJYSA-N -1 0 178.571 0.242 10 0 ACAERM NC(=O)c1cc(Cl)cc(N)c1O 145231174 573567070 /nfs/dbraw/zinc/56/70/70/573567070.db2.gz SUMMCLDJXFEBEA-UHFFFAOYSA-N -1 0 186.598 0.727 10 0 ACAERM O=C([O-])CCN1C(=O)O[C@H]2CCC[C@H]21 257831696 573567071 /nfs/dbraw/zinc/56/70/71/573567071.db2.gz HQFAUFDPSSHHFU-RQJHMYQMSA-N -1 0 199.206 0.834 10 0 ACAERM Nc1nc(C(=O)[O-])nc2c1CSC2 257831920 573568153 /nfs/dbraw/zinc/56/81/53/573568153.db2.gz JPAKZKYBNDWBES-UHFFFAOYSA-N -1 0 197.219 0.504 10 0 ACAERM C[C@@H]1CC[C@@H](C)C1(O)C(=O)[O-] 107400051 573568069 /nfs/dbraw/zinc/56/80/69/573568069.db2.gz XOULMTJYXLWGBP-PHDIDXHHSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])CCN1CC2(CCC2)OC1=O 257831743 573569298 /nfs/dbraw/zinc/56/92/98/573569298.db2.gz HSJXSVSGSGXBBM-UHFFFAOYSA-N -1 0 199.206 0.836 10 0 ACAERM CCn1c(CC(=O)[O-])cccc1=O 257831929 573569052 /nfs/dbraw/zinc/56/90/52/573569052.db2.gz JVRMXPLSHWKVJK-UHFFFAOYSA-N -1 0 181.191 0.495 10 0 ACAERM CN(C[C@H](O)CC(=O)[O-])c1ccc[nH]1 258780268 573569171 /nfs/dbraw/zinc/56/91/71/573569171.db2.gz BLSBEYDJGJBZAO-SSDOTTSWSA-N -1 0 198.222 0.287 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1C[C@@H](C)OC1=O 238433446 573570705 /nfs/dbraw/zinc/57/07/05/573570705.db2.gz ITNSUUVAMDMHJA-SRQIZXRXSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@@H]1C(=O)C[C@H](C(=O)[O-])[C@@H](C)C1=O 238433167 573570783 /nfs/dbraw/zinc/57/07/83/573570783.db2.gz YEGWCDUICPFZIO-PBXRRBTRSA-N -1 0 184.191 0.501 10 0 ACAERM O=C([O-])c1ncc2c(n1)CCCC2=O 82389123 573570990 /nfs/dbraw/zinc/57/09/90/573570990.db2.gz FGPZGFPJTJYQIM-UHFFFAOYSA-N -1 0 192.174 0.694 10 0 ACAERM CC(=O)C[C@@H]1C[C@H](C(=O)[O-])[C@@H](C)C1=O 238433701 573571464 /nfs/dbraw/zinc/57/14/64/573571464.db2.gz BXWCMGLIIIYUGB-PRJMDXOYSA-N -1 0 198.218 0.891 10 0 ACAERM C[C@H]1Cc2n[nH]cc2[C@H]1C(=O)[O-] 107402791 573571486 /nfs/dbraw/zinc/57/14/86/573571486.db2.gz UCGQZSGUCKUJQO-FFWSUHOLSA-N -1 0 166.180 0.770 10 0 ACAERM O=C([O-])[C@]1(O)CCc2c[nH]cc21 107403203 573571701 /nfs/dbraw/zinc/57/17/01/573571701.db2.gz WOEPZBCEXMKRKE-QMMMGPOBSA-N -1 0 167.164 0.233 10 0 ACAERM C[C@@H]1SC(=S)[N-][C@H]1O 211920046 573571706 /nfs/dbraw/zinc/57/17/06/573571706.db2.gz ZPCFWFFDVYONDH-HRFVKAFMSA-N -1 0 149.240 0.315 10 0 ACAERM O=C([O-])[C@H]1C=C[C@H](N2CCOCC2)C1 86687227 573571799 /nfs/dbraw/zinc/57/17/99/573571799.db2.gz GDYNKMMAIQAPPS-IUCAKERBSA-N -1 0 197.234 0.348 10 0 ACAERM CN1CCCc2nc(C(=O)[O-])cnc21 82388387 573572040 /nfs/dbraw/zinc/57/20/40/573572040.db2.gz CMZALFUPFJAIFH-UHFFFAOYSA-N -1 0 193.206 0.557 10 0 ACAERM C[C@H]1Cc2n[nH]cc2[C@@H]1C(=O)[O-] 107402781 573572045 /nfs/dbraw/zinc/57/20/45/573572045.db2.gz UCGQZSGUCKUJQO-MHTLYPKNSA-N -1 0 166.180 0.770 10 0 ACAERM C[C@@H]1C[C@@H]([C@@H](C)C(=O)[O-])OC1=O 238433243 573572075 /nfs/dbraw/zinc/57/20/75/573572075.db2.gz BOFBIERYOHPYDG-PBXRRBTRSA-N -1 0 172.180 0.659 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2C(=O)CCC[C@@H]12 211920109 573572527 /nfs/dbraw/zinc/57/25/27/573572527.db2.gz FGQMQAVNCATITO-QXRNQMCJSA-N -1 0 154.165 0.686 10 0 ACAERM CN(C)c1cnn(CC(=O)[O-])c1 86684361 573572566 /nfs/dbraw/zinc/57/25/66/573572566.db2.gz LHTVAWSVCAMKRD-UHFFFAOYSA-N -1 0 169.184 0.034 10 0 ACAERM C[C@H]1CCN1c1cnn(CC(=O)[O-])c1 86684354 573572587 /nfs/dbraw/zinc/57/25/87/573572587.db2.gz JLBPZVMBMNUUND-ZETCQYMHSA-N -1 0 195.222 0.566 10 0 ACAERM C[C@H]1SC(=S)[N-][C@H]1O 211919976 573572807 /nfs/dbraw/zinc/57/28/07/573572807.db2.gz ZPCFWFFDVYONDH-GBXIJSLDSA-N -1 0 149.240 0.315 10 0 ACAERM O=C([O-])c1cnnn1C1CCC1 257832631 573574005 /nfs/dbraw/zinc/57/40/05/573574005.db2.gz ACJBWBUQAILLKY-UHFFFAOYSA-N -1 0 167.168 0.701 10 0 ACAERM O=C([O-])[C@H]1C=C[C@@H](N2CCOCC2)C1 86687229 573574054 /nfs/dbraw/zinc/57/40/54/573574054.db2.gz GDYNKMMAIQAPPS-DTWKUNHWSA-N -1 0 197.234 0.348 10 0 ACAERM CCC1=NC[C@@H](CC(=O)[O-])O1 258409197 573574081 /nfs/dbraw/zinc/57/40/81/573574081.db2.gz ZOADUYRUZBZVIT-RXMQYKEDSA-N -1 0 157.169 0.668 10 0 ACAERM NC(=O)C=C([O-])c1ccoc1 197401419 573574104 /nfs/dbraw/zinc/57/41/04/573574104.db2.gz OLFFBFKWAPKNPM-UHFFFAOYSA-N -1 0 153.137 0.338 10 0 ACAERM Cn1c(C(=O)[O-])cc2oc(CO)cc21 257829752 573574119 /nfs/dbraw/zinc/57/41/19/573574119.db2.gz IVLOHGZDQWMCPP-UHFFFAOYSA-N -1 0 195.174 0.962 10 0 ACAERM C[C@]1(C(=O)[O-])CCc2cnc(N)nc21 257829715 573574141 /nfs/dbraw/zinc/57/41/41/573574141.db2.gz IUGIXFKEURUTNO-VIFPVBQESA-N -1 0 193.206 0.347 10 0 ACAERM C[C@H](C(=O)[O-])c1ncc2c(n1)COC2 257832467 573574247 /nfs/dbraw/zinc/57/42/47/573574247.db2.gz JUJHUVIEIXJOBU-YFKPBYRVSA-N -1 0 194.190 0.695 10 0 ACAERM CCC1=NC[C@H](CC(=O)[O-])O1 258409201 573574258 /nfs/dbraw/zinc/57/42/58/573574258.db2.gz ZOADUYRUZBZVIT-YFKPBYRVSA-N -1 0 157.169 0.668 10 0 ACAERM N[C@@H](C(=O)[O-])c1nc2cc[nH]cc-2n1 82389066 573574283 /nfs/dbraw/zinc/57/42/83/573574283.db2.gz PMASFQYRDDZMKG-ZCFIWIBFSA-N -1 0 192.178 0.042 10 0 ACAERM C[C@H](CSC(N)=S)C(=O)[O-] 238444519 573574378 /nfs/dbraw/zinc/57/43/78/573574378.db2.gz LSMUCMMFLJFAPJ-GSVOUGTGSA-N -1 0 179.266 0.684 10 0 ACAERM C[C@@H](C(=O)[O-])c1ncc2c(n1)COC2 257832466 573574464 /nfs/dbraw/zinc/57/44/64/573574464.db2.gz JUJHUVIEIXJOBU-RXMQYKEDSA-N -1 0 194.190 0.695 10 0 ACAERM C[C@@]12CC[C@@H](C(=O)[O-])N1C(=O)C2 238444500 573574469 /nfs/dbraw/zinc/57/44/69/573574469.db2.gz PJJQPYBMSGECBJ-XNCJUZBTSA-N -1 0 169.180 0.224 10 0 ACAERM CCC(CC)CN1C(=O)[N-]C(=O)C1=O 130506470 573574625 /nfs/dbraw/zinc/57/46/25/573574625.db2.gz YPBGTPBNCBHHAG-UHFFFAOYSA-N -1 0 198.222 0.501 10 0 ACAERM C[C@@H]1Cc2n[nH]cc2[C@H]1C(=O)[O-] 107402786 573574632 /nfs/dbraw/zinc/57/46/32/573574632.db2.gz UCGQZSGUCKUJQO-FBCQKBJTSA-N -1 0 166.180 0.770 10 0 ACAERM O=C([O-])C1(C2COC2)CCC1 259515651 573574682 /nfs/dbraw/zinc/57/46/82/573574682.db2.gz REITVGNFTJTWKD-UHFFFAOYSA-N -1 0 156.181 0.888 10 0 ACAERM C[C@H]([C@H](O)C(=O)[O-])C(F)(F)F 107406528 573576091 /nfs/dbraw/zinc/57/60/91/573576091.db2.gz BSGSHICBNWKGNN-GBXIJSLDSA-N -1 0 172.102 0.630 10 0 ACAERM C[C@@H]([C@@H](O)C(=O)[O-])C(F)(F)F 107406530 573576598 /nfs/dbraw/zinc/57/65/98/573576598.db2.gz BSGSHICBNWKGNN-STHAYSLISA-N -1 0 172.102 0.630 10 0 ACAERM CN(CCC1CC1)C(=O)CC(=O)[O-] 308400982 573575744 /nfs/dbraw/zinc/57/57/44/573575744.db2.gz IKZGHORYAIZTMY-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM CC(C)(C)[C@@H]1COC(C(=O)[O-])=N1 258409181 573576033 /nfs/dbraw/zinc/57/60/33/573576033.db2.gz ZNTNGOJUIQKJBE-YFKPBYRVSA-N -1 0 171.196 0.914 10 0 ACAERM CC(C)(C)c1nnn(CCC(=O)[O-])n1 258790445 573576064 /nfs/dbraw/zinc/57/60/64/573576064.db2.gz RUMSQBSDOJTSGU-UHFFFAOYSA-N -1 0 198.226 0.445 10 0 ACAERM CN(C)NCc1ccc(C(=O)[O-])cn1 214919416 573576156 /nfs/dbraw/zinc/57/61/56/573576156.db2.gz OGSQVAIECDYDEY-UHFFFAOYSA-N -1 0 195.222 0.346 10 0 ACAERM O=C([O-])[C@]1(O)CCc2ccoc21 107404202 573576159 /nfs/dbraw/zinc/57/61/59/573576159.db2.gz FGGWMCCAPRXYHW-QMMMGPOBSA-N -1 0 168.148 0.498 10 0 ACAERM COCCCc1ncc(CC(=O)[O-])o1 258065156 573576329 /nfs/dbraw/zinc/57/63/29/573576329.db2.gz LOUKWHKBAGBIAW-UHFFFAOYSA-N -1 0 199.206 0.881 10 0 ACAERM O=C([O-])[C@]1(O)CCc2cocc21 107404204 573576424 /nfs/dbraw/zinc/57/64/24/573576424.db2.gz YVLGFCXKUQVTSH-QMMMGPOBSA-N -1 0 168.148 0.498 10 0 ACAERM NC(=O)c1csc(/C=C/C(=O)[O-])c1 86690090 573576439 /nfs/dbraw/zinc/57/64/39/573576439.db2.gz LKZZZBRNWXVUNV-OWOJBTEDSA-N -1 0 197.215 0.945 10 0 ACAERM C[C@@H]1CCc2ncc(C(=O)[O-])c(=O)n21 144403903 573577636 /nfs/dbraw/zinc/57/76/36/573577636.db2.gz UXZKYCSZTAPQDA-RXMQYKEDSA-N -1 0 194.190 0.449 10 0 ACAERM C[C@@H](Nc1ncns1)C(=O)[O-] 83650404 573579305 /nfs/dbraw/zinc/57/93/05/573579305.db2.gz OMGOAOURASAKAI-GSVOUGTGSA-N -1 0 173.197 0.423 10 0 ACAERM O=c1ccnc(-c2ccc(F)cn2)[nH]1 86704224 573577999 /nfs/dbraw/zinc/57/79/99/573577999.db2.gz IGUUHFNWDOTPHW-UHFFFAOYSA-N -1 0 191.165 0.971 10 0 ACAERM C[C@@H](CNc1ncns1)C(=O)[O-] 83650783 573578150 /nfs/dbraw/zinc/57/81/50/573578150.db2.gz DDVFDVUAUAOJOH-BYPYZUCNSA-N -1 0 187.224 0.671 10 0 ACAERM O=C([O-])c1ncc2n1CCC[C@@H]2O 257832985 573578185 /nfs/dbraw/zinc/57/81/85/573578185.db2.gz KGPHBHDRLNRACL-LURJTMIESA-N -1 0 182.179 0.409 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2ccoc21 107404199 573578349 /nfs/dbraw/zinc/57/83/49/573578349.db2.gz FGGWMCCAPRXYHW-MRVPVSSYSA-N -1 0 168.148 0.498 10 0 ACAERM Nc1ccc(-c2n[nH]c(=O)[n-]2)c(F)c1 236376793 573578388 /nfs/dbraw/zinc/57/83/88/573578388.db2.gz PKQJYRQMPPLBKW-UHFFFAOYSA-N -1 0 194.169 0.486 10 0 ACAERM CC(C)c1nsc(=NN)[n-]1 83651313 573578429 /nfs/dbraw/zinc/57/84/29/573578429.db2.gz KZUFDRFIVZOOAZ-UHFFFAOYSA-N -1 0 158.230 0.947 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)c1ncns1 83650758 573578482 /nfs/dbraw/zinc/57/84/82/573578482.db2.gz DQZMUJJFNVGUNP-BYPYZUCNSA-N -1 0 187.224 0.447 10 0 ACAERM C[C@@H](CC(=O)NC1CCC1)C(=O)[O-] 258795796 573578545 /nfs/dbraw/zinc/57/85/45/573578545.db2.gz VMJQMVQFKILCAP-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM CCc1nsc(=NN)[n-]1 83651321 573578782 /nfs/dbraw/zinc/57/87/82/573578782.db2.gz VUHQCRSWLNYNSK-UHFFFAOYSA-N -1 0 144.203 0.386 10 0 ACAERM C[C@H](CC(=O)[O-])Nc1ncns1 83650375 573578992 /nfs/dbraw/zinc/57/89/92/573578992.db2.gz XGXCWEJGTWCUBX-SCSAIBSYSA-N -1 0 187.224 0.813 10 0 ACAERM CC1=C2C=C(C(=O)[O-])S[C@H]2NN1 95931149 573579020 /nfs/dbraw/zinc/57/90/20/573579020.db2.gz ICSQCUCGKDBBQI-INEUFUBQSA-N -1 0 184.220 0.623 10 0 ACAERM C[C@H]([C@@H](O)C(=O)[O-])C(F)(F)F 107406532 573579276 /nfs/dbraw/zinc/57/92/76/573579276.db2.gz BSGSHICBNWKGNN-PWNYCUMCSA-N -1 0 172.102 0.630 10 0 ACAERM COc1ocnc1CC(=O)[O-] 238441310 573579386 /nfs/dbraw/zinc/57/93/86/573579386.db2.gz VGUUIXABZZTLBN-UHFFFAOYSA-N -1 0 157.125 0.310 10 0 ACAERM CC1=C2C=C(C(=O)[O-])S[C@@H]2NN1 95931151 573579482 /nfs/dbraw/zinc/57/94/82/573579482.db2.gz ICSQCUCGKDBBQI-NJGYIYPDSA-N -1 0 184.220 0.623 10 0 ACAERM CC1=C2C=C(C(=O)[O-])S[C@H]2NN1 95931152 573579495 /nfs/dbraw/zinc/57/94/95/573579495.db2.gz ICSQCUCGKDBBQI-UJURSFKZSA-N -1 0 184.220 0.623 10 0 ACAERM Cc1c(C(=O)[O-])nn2cc(N)cnc12 257833017 573579537 /nfs/dbraw/zinc/57/95/37/573579537.db2.gz JWWAQBMBQBSPOM-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM C[C@H](C(=O)[O-])N(C)c1ncns1 83650760 573579763 /nfs/dbraw/zinc/57/97/63/573579763.db2.gz DQZMUJJFNVGUNP-SCSAIBSYSA-N -1 0 187.224 0.447 10 0 ACAERM CC(C)(Nc1ncns1)C(=O)[O-] 83650591 573579821 /nfs/dbraw/zinc/57/98/21/573579821.db2.gz VZVJBTYEGYLMDC-UHFFFAOYSA-N -1 0 187.224 0.813 10 0 ACAERM C[C@H](CC(=O)NC1CCC1)C(=O)[O-] 258795798 573579951 /nfs/dbraw/zinc/57/99/51/573579951.db2.gz VMJQMVQFKILCAP-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H]1COC[C@@H]1C 687984431 573579990 /nfs/dbraw/zinc/57/99/90/573579990.db2.gz FQJNUNIRAKUTCO-ACLDMZEESA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])c1ncc2n1CCC[C@H]2O 257832986 573580105 /nfs/dbraw/zinc/58/01/05/573580105.db2.gz KGPHBHDRLNRACL-ZCFIWIBFSA-N -1 0 182.179 0.409 10 0 ACAERM C[C@H]1CC(O)(C(=O)[O-])C[C@H](C)O1 107407303 573582866 /nfs/dbraw/zinc/58/28/66/573582866.db2.gz LMGVUSFSXIXFQW-WDSKDSINSA-N -1 0 174.196 0.390 10 0 ACAERM CC(C)(NC=O)C(C)(C)C(=O)[O-] 83643906 573580262 /nfs/dbraw/zinc/58/02/62/573580262.db2.gz PWNNBFXCLLZLOX-UHFFFAOYSA-N -1 0 173.212 0.622 10 0 ACAERM Nc1c(C(=O)[O-])cnc2oncc12 107409983 573582871 /nfs/dbraw/zinc/58/28/71/573582871.db2.gz NPSGBBDORDPPBW-UHFFFAOYSA-N -1 0 179.135 0.503 10 0 ACAERM O=C([O-])[C@@H](Nc1ncns1)C1CC1 83650805 573580353 /nfs/dbraw/zinc/58/03/53/573580353.db2.gz NLCPUNMMLCZRGB-YFKPBYRVSA-N -1 0 199.235 0.813 10 0 ACAERM C[C@]1(C(=O)[O-])C=CC[C@@H]2O[C@@H]21 238445558 573580652 /nfs/dbraw/zinc/58/06/52/573580652.db2.gz AZYGJGNYVGJSHM-HAFWLYHUSA-N -1 0 154.165 0.805 10 0 ACAERM CC[C@@H](Nc1ncns1)C(=O)[O-] 83650426 573580685 /nfs/dbraw/zinc/58/06/85/573580685.db2.gz CWRLFSZTROBMJX-SCSAIBSYSA-N -1 0 187.224 0.813 10 0 ACAERM O=C([O-])CC1CN(c2ncns2)C1 83650993 573580736 /nfs/dbraw/zinc/58/07/36/573580736.db2.gz COZDVBZNZHXOSZ-UHFFFAOYSA-N -1 0 199.235 0.449 10 0 ACAERM Cc1nsc(N2CC(C(=O)[O-])C2)n1 83647570 573580823 /nfs/dbraw/zinc/58/08/23/573580823.db2.gz KKGQJMDBFOQPLF-UHFFFAOYSA-N -1 0 199.235 0.367 10 0 ACAERM COC(=O)c1c[nH]c([O-])c(F)c1=O 259517193 573580939 /nfs/dbraw/zinc/58/09/39/573580939.db2.gz CTCZQSKZAKFYLB-UHFFFAOYSA-N -1 0 187.126 0.419 10 0 ACAERM C[C@H](CNc1ncns1)C(=O)[O-] 83650784 573581014 /nfs/dbraw/zinc/58/10/14/573581014.db2.gz DDVFDVUAUAOJOH-SCSAIBSYSA-N -1 0 187.224 0.671 10 0 ACAERM O=C([O-])[C@H]1CCCN1c1ncns1 83650282 573581100 /nfs/dbraw/zinc/58/11/00/573581100.db2.gz BXTJNKQZOSEUGK-RXMQYKEDSA-N -1 0 199.235 0.592 10 0 ACAERM C[C@@H](CC(=O)[O-])Nc1ncns1 83650373 573581258 /nfs/dbraw/zinc/58/12/58/573581258.db2.gz XGXCWEJGTWCUBX-BYPYZUCNSA-N -1 0 187.224 0.813 10 0 ACAERM O=C([O-])C1CN(c2ncns2)C1 83650949 573581323 /nfs/dbraw/zinc/58/13/23/573581323.db2.gz WQRBCTLFMQZOJL-UHFFFAOYSA-N -1 0 185.208 0.059 10 0 ACAERM O=C([O-])[C@H]1CCN(c2ncns2)C1 83650854 573581331 /nfs/dbraw/zinc/58/13/31/573581331.db2.gz KDDVNBIOCXLHBH-YFKPBYRVSA-N -1 0 199.235 0.449 10 0 ACAERM CCCc1nsc(=NN)[n-]1 83651322 573581339 /nfs/dbraw/zinc/58/13/39/573581339.db2.gz LWZPWBWBTBOKQC-UHFFFAOYSA-N -1 0 158.230 0.776 10 0 ACAERM O=C([O-])[C@]1(O)COc2ccccc21 107411903 573581413 /nfs/dbraw/zinc/58/14/13/573581413.db2.gz CPBZSYBDMJGPRM-VIFPVBQESA-N -1 0 180.159 0.351 10 0 ACAERM Cc1ccnc(C2(C(=O)[O-])COC2)n1 259116309 573581469 /nfs/dbraw/zinc/58/14/69/573581469.db2.gz PEBAAHWXYKVSFW-UHFFFAOYSA-N -1 0 194.190 0.138 10 0 ACAERM O=C([O-])[C@@H]1CCCN1c1ncns1 83650283 573581494 /nfs/dbraw/zinc/58/14/94/573581494.db2.gz BXTJNKQZOSEUGK-YFKPBYRVSA-N -1 0 199.235 0.592 10 0 ACAERM Nc1nccc(SCC(=O)[O-])n1 144308749 573581513 /nfs/dbraw/zinc/58/15/13/573581513.db2.gz ZYFVWKQCKOKXKD-UHFFFAOYSA-N -1 0 185.208 0.236 10 0 ACAERM NN=c1[n-]c(C2CC2)ns1 83651316 573581515 /nfs/dbraw/zinc/58/15/15/573581515.db2.gz ISKQKSWVFGWNMX-UHFFFAOYSA-N -1 0 156.214 0.701 10 0 ACAERM C[C@H]1CCc2ncc(C(=O)[O-])c(=O)n21 144404063 573581534 /nfs/dbraw/zinc/58/15/34/573581534.db2.gz UXZKYCSZTAPQDA-YFKPBYRVSA-N -1 0 194.190 0.449 10 0 ACAERM O=C([O-])[C@@H]1CCN(c2ncns2)C1 83650856 573581701 /nfs/dbraw/zinc/58/17/01/573581701.db2.gz KDDVNBIOCXLHBH-RXMQYKEDSA-N -1 0 199.235 0.449 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H]1COC[C@H]1C 687984435 573581732 /nfs/dbraw/zinc/58/17/32/573581732.db2.gz FQJNUNIRAKUTCO-BKPPORCPSA-N -1 0 188.223 0.495 10 0 ACAERM CC[C@H](Nc1ncns1)C(=O)[O-] 83650425 573581791 /nfs/dbraw/zinc/58/17/91/573581791.db2.gz CWRLFSZTROBMJX-BYPYZUCNSA-N -1 0 187.224 0.813 10 0 ACAERM O=C([O-])CSc1ncns1 83651521 573581859 /nfs/dbraw/zinc/58/18/59/573581859.db2.gz RICDBHDMGYAXGF-UHFFFAOYSA-N -1 0 176.222 0.715 10 0 ACAERM CCc1nc([C@H](N)C(=O)[O-])[nH]c1C 258796935 573581982 /nfs/dbraw/zinc/58/19/82/573581982.db2.gz WICKORUGQZHJNV-LURJTMIESA-N -1 0 183.211 0.365 10 0 ACAERM C[C@@H]1CC(O)(C(=O)[O-])C[C@@H](C)O1 107407305 573582024 /nfs/dbraw/zinc/58/20/24/573582024.db2.gz LMGVUSFSXIXFQW-PHDIDXHHSA-N -1 0 174.196 0.390 10 0 ACAERM O=C([O-])[C@H](Nc1ncns1)C1CC1 83650806 573582110 /nfs/dbraw/zinc/58/21/10/573582110.db2.gz NLCPUNMMLCZRGB-RXMQYKEDSA-N -1 0 199.235 0.813 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CCCSC1 107408134 573582139 /nfs/dbraw/zinc/58/21/39/573582139.db2.gz XIULPSNESJLDNP-WDSKDSINSA-N -1 0 176.237 0.575 10 0 ACAERM CN(CC(=O)[O-])c1ncns1 83650306 573582156 /nfs/dbraw/zinc/58/21/56/573582156.db2.gz XXPVUKYOASTZHS-UHFFFAOYSA-N -1 0 173.197 0.059 10 0 ACAERM O=C([O-])CCNc1ncns1 83650328 573582327 /nfs/dbraw/zinc/58/23/27/573582327.db2.gz HBUWZXALOYZHQG-UHFFFAOYSA-N -1 0 173.197 0.425 10 0 ACAERM O=C([O-])CNc1ncns1 83650454 573582459 /nfs/dbraw/zinc/58/24/59/573582459.db2.gz UNXFCKXAVZLTKZ-UHFFFAOYSA-N -1 0 159.170 0.035 10 0 ACAERM C/C(C(=O)[O-])=C1/CCS(=O)(=O)C1 86716839 573582477 /nfs/dbraw/zinc/58/24/77/573582477.db2.gz KMLAMWUPXHJLDM-AATRIKPKSA-N -1 0 190.220 0.206 10 0 ACAERM C/C(C(=O)[O-])=C(/C)C(=O)NCC1CC1 214447066 573582520 /nfs/dbraw/zinc/58/25/20/573582520.db2.gz ADZVCGFKNJALCO-VOTSOKGWSA-N -1 0 197.234 0.934 10 0 ACAERM COc1oc([O-])c(C)c(=O)c1C 238440819 573582528 /nfs/dbraw/zinc/58/25/28/573582528.db2.gz CJFKHPCFVDGRDA-UHFFFAOYSA-N -1 0 170.164 0.971 10 0 ACAERM CC(C)(NC(N)=O)C(C)(C)C(=O)[O-] 83643915 573582488 /nfs/dbraw/zinc/58/24/88/573582488.db2.gz XLBXUVKVXFOPQI-UHFFFAOYSA-N -1 0 188.227 0.544 10 0 ACAERM C[C@H](Nc1ncns1)C(=O)[O-] 83650402 573582597 /nfs/dbraw/zinc/58/25/97/573582597.db2.gz OMGOAOURASAKAI-VKHMYHEASA-N -1 0 173.197 0.423 10 0 ACAERM O=C1COc2cnc(C(=O)[O-])cc2N1 144438116 573582659 /nfs/dbraw/zinc/58/26/59/573582659.db2.gz JRYCYBADNLWFPC-UHFFFAOYSA-N -1 0 194.146 0.111 10 0 ACAERM O=C([O-])/C(F)=C1/CCOC1 86716991 573582661 /nfs/dbraw/zinc/58/26/61/573582661.db2.gz NOAANNXTNSDJAM-SNAWJCMRSA-N -1 0 146.117 0.715 10 0 ACAERM CCc1nc([C@@H](N)C(=O)[O-])[nH]c1C 258796937 573582756 /nfs/dbraw/zinc/58/27/56/573582756.db2.gz WICKORUGQZHJNV-ZCFIWIBFSA-N -1 0 183.211 0.365 10 0 ACAERM COc1nc(C2CC2)cc(=O)[n-]1 144435765 573582797 /nfs/dbraw/zinc/58/27/97/573582797.db2.gz JXVIFQBGJCUQJD-UHFFFAOYSA-N -1 0 166.180 0.656 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CC(=O)N1C1CC1 259519310 573582969 /nfs/dbraw/zinc/58/29/69/573582969.db2.gz VFJWYOOMXJYWII-VDTYLAMSSA-N -1 0 183.207 0.470 10 0 ACAERM O=C([O-])[C@H]1NCCc2scnc21 82393348 573582982 /nfs/dbraw/zinc/58/29/82/573582982.db2.gz DZXVYDHUTVYCTF-LURJTMIESA-N -1 0 184.220 0.415 10 0 ACAERM O=C([O-])c1nccc(NCCCF)n1 308638295 573583200 /nfs/dbraw/zinc/58/32/00/573583200.db2.gz BXCJCSUZZZOJIP-UHFFFAOYSA-N -1 0 199.185 0.946 10 0 ACAERM CNC(=O)C1CCC(=CC(=O)[O-])CC1 258804928 573583211 /nfs/dbraw/zinc/58/32/11/573583211.db2.gz TUHWZYGEGASBRH-UHFFFAOYSA-N -1 0 197.234 0.934 10 0 ACAERM O=C([O-])c1cn(-c2ncns2)cn1 83671898 573583241 /nfs/dbraw/zinc/58/32/41/573583241.db2.gz MCBFBRHRAVSDMF-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CCCSC1 107408138 573583279 /nfs/dbraw/zinc/58/32/79/573583279.db2.gz XIULPSNESJLDNP-NTSWFWBYSA-N -1 0 176.237 0.575 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CC(=O)N1C1CC1 259519308 573583287 /nfs/dbraw/zinc/58/32/87/573583287.db2.gz VFJWYOOMXJYWII-IYSWYEEDSA-N -1 0 183.207 0.470 10 0 ACAERM NN=c1[n-]c(-c2ccc(F)cn2)no1 86707561 573583358 /nfs/dbraw/zinc/58/33/58/573583358.db2.gz IIDFQRINUBGNOE-UHFFFAOYSA-N -1 0 195.157 0.556 10 0 ACAERM Cc1c(C[C@H](C)C(=O)[O-])cnn1C 86717837 573584547 /nfs/dbraw/zinc/58/45/47/573584547.db2.gz YYEXOPNYRHVQKM-LURJTMIESA-N -1 0 182.223 0.992 10 0 ACAERM O=C([O-])c1ccn(-c2ncns2)n1 83671917 573585098 /nfs/dbraw/zinc/58/50/98/573585098.db2.gz UEIHLCGPRLOYQN-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CCCSC1 107408140 573584606 /nfs/dbraw/zinc/58/46/06/573584606.db2.gz XIULPSNESJLDNP-PHDIDXHHSA-N -1 0 176.237 0.575 10 0 ACAERM C/C(C(=O)[O-])=C1/CCOC1 86716637 573584788 /nfs/dbraw/zinc/58/47/88/573584788.db2.gz AMCKRUMOFSFSGJ-AATRIKPKSA-N -1 0 142.154 0.808 10 0 ACAERM C[C@@H]1CC[C@@H](CC(=O)[O-])O[C@@H]1CO 238441818 573585303 /nfs/dbraw/zinc/58/53/03/573585303.db2.gz RUXBPUQYBPDLRK-GJMOJQLCSA-N -1 0 188.223 0.637 10 0 ACAERM CCCNC(=O)C(C(C)=O)=C(C)[O-] 308403920 573585393 /nfs/dbraw/zinc/58/53/93/573585393.db2.gz IPQQMOFAOBNYIU-UHFFFAOYSA-N -1 0 185.223 0.307 10 0 ACAERM O=C([O-])c1cnn(-c2ncns2)c1 83671883 573586891 /nfs/dbraw/zinc/58/68/91/573586891.db2.gz SUIHWMJBOPEJGO-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM C[C@@H]1C(=O)N2[C@@H](C(=O)[O-])CCC[C@H]12 238442402 573586988 /nfs/dbraw/zinc/58/69/88/573586988.db2.gz CNDLVDQGDLNKIG-RRKCRQDMSA-N -1 0 183.207 0.470 10 0 ACAERM C[C@H]1[C@@H](CC(=O)[O-])CCC(=O)N1C 238443342 573588140 /nfs/dbraw/zinc/58/81/40/573588140.db2.gz ALQLRFUNFPCGNJ-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM O=C([O-])/C(F)=C/c1ccncn1 86722563 573588718 /nfs/dbraw/zinc/58/87/18/573588718.db2.gz UEKGRSRXZNIUMB-UTCJRWHESA-N -1 0 168.127 0.872 10 0 ACAERM C[C@H]1[C@@H](CC(=O)[O-])CC(=O)N1C 238443304 573588568 /nfs/dbraw/zinc/58/85/68/573588568.db2.gz ZPHLDEALWGWWPL-NTSWFWBYSA-N -1 0 171.196 0.328 10 0 ACAERM Cn1cc(/C=C(/F)C(=O)[O-])cn1 86722408 573589583 /nfs/dbraw/zinc/58/95/83/573589583.db2.gz QCBPMMDGNBZITE-QHHAFSJGSA-N -1 0 170.143 0.815 10 0 ACAERM CC[C@H](OC)C1=NC(=O)[CH]C(=O)N1 642817575 573589971 /nfs/dbraw/zinc/58/99/71/573589971.db2.gz NBKIDJCEWJMMGM-YFKPBYRVSA-N -1 0 183.187 0.683 10 0 ACAERM Cc1nn(C[C@H](C)O)c(C)c1C(=O)[O-] 83677126 573590007 /nfs/dbraw/zinc/59/00/07/573590007.db2.gz FXUCJKQGBNYVHI-YFKPBYRVSA-N -1 0 198.222 0.579 10 0 ACAERM O=c1[n-]c(Cl)nc2c1COCC2 257833602 573590040 /nfs/dbraw/zinc/59/00/40/573590040.db2.gz KJDFSSHZZUZUCO-UHFFFAOYSA-N -1 0 186.598 0.908 10 0 ACAERM CCc1ccnc([C@H](N)C(=O)[O-])n1 259521101 573590105 /nfs/dbraw/zinc/59/01/05/573590105.db2.gz AHHQQIDHGVSALB-LURJTMIESA-N -1 0 181.195 0.123 10 0 ACAERM CCN1C(=O)CC[C@H](C(=O)[O-])[C@H]1C 82392825 573590153 /nfs/dbraw/zinc/59/01/53/573590153.db2.gz YNIMASSGEWPAPV-RQJHMYQMSA-N -1 0 185.223 0.718 10 0 ACAERM Nc1cccc(-c2n[n-]c(=O)o2)n1 259518938 573590269 /nfs/dbraw/zinc/59/02/69/573590269.db2.gz ADUWXNLBUQOVBY-UHFFFAOYSA-N -1 0 178.151 0.007 10 0 ACAERM O=Cc1c(C(=O)[O-])nc2n1CCS2 75484931 573591330 /nfs/dbraw/zinc/59/13/30/573591330.db2.gz RTTCBCIKRDAJQM-UHFFFAOYSA-N -1 0 198.203 0.500 10 0 ACAERM C[C@@H]1C[C@H](O)C[C@@H](CC(=O)[O-])O1 238454924 573591061 /nfs/dbraw/zinc/59/10/61/573591061.db2.gz QTMWOKLAYOJAPT-VQVTYTSYSA-N -1 0 174.196 0.390 10 0 ACAERM [NH3+][C@H](C(=O)[O-])C(=O)Nc1ccccc1 258787886 573591188 /nfs/dbraw/zinc/59/11/88/573591188.db2.gz RKVXZZWEUUEFBX-ZETCQYMHSA-N -1 0 194.190 0.037 10 0 ACAERM C[C@@H](C(=O)[O-])N1C(=O)CC(C)(C)C1=O 83685855 573591632 /nfs/dbraw/zinc/59/16/32/573591632.db2.gz YFBSZBWYTNLXJV-YFKPBYRVSA-N -1 0 199.206 0.245 10 0 ACAERM Cc1nn(C[C@@H](C)O)cc1C(=O)[O-] 83677178 573591735 /nfs/dbraw/zinc/59/17/35/573591735.db2.gz ZFFXBYOKBCMMMH-RXMQYKEDSA-N -1 0 184.195 0.271 10 0 ACAERM [NH3+][C@@H](C(=O)[O-])C(=O)Nc1ccccc1 258787884 573593626 /nfs/dbraw/zinc/59/36/26/573593626.db2.gz RKVXZZWEUUEFBX-SSDOTTSWSA-N -1 0 194.190 0.037 10 0 ACAERM CCC[C@@H]1NC(=O)C[C@@H]1C(=O)[O-] 258810490 573594753 /nfs/dbraw/zinc/59/47/53/573594753.db2.gz NWTLZNNTLXZFEG-WDSKDSINSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H](C(=O)[O-])N1C(=O)CC(C)(C)C1=O 83685857 573594839 /nfs/dbraw/zinc/59/48/39/573594839.db2.gz YFBSZBWYTNLXJV-RXMQYKEDSA-N -1 0 199.206 0.245 10 0 ACAERM Cc1nc(C(=O)[O-])nc2[nH]ccc12 75524099 573594841 /nfs/dbraw/zinc/59/48/41/573594841.db2.gz YDQOJWWSJOEBOM-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM CC1(C)CC(=O)N(CCC(=O)[O-])C1=O 83685851 573594853 /nfs/dbraw/zinc/59/48/53/573594853.db2.gz LBLYLKZJVVJFCI-UHFFFAOYSA-N -1 0 199.206 0.246 10 0 ACAERM Cc1nn(C)c2nccc(C(=O)[O-])c12 107421331 573594865 /nfs/dbraw/zinc/59/48/65/573594865.db2.gz OYZIVAUYLMYHCK-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM O=C([O-])c1nc2c(c(=O)[nH]1)CSC2 257832835 573595441 /nfs/dbraw/zinc/59/54/41/573595441.db2.gz HXXZFJZOFAWZLZ-UHFFFAOYSA-N -1 0 198.203 0.627 10 0 ACAERM CC[C@H](C(=O)OC)n1cc([O-])cn1 259616119 573595555 /nfs/dbraw/zinc/59/55/55/573595555.db2.gz FJVSXICIPTVMNK-SSDOTTSWSA-N -1 0 184.195 0.713 10 0 ACAERM Cc1ncc2cc(C(=O)[O-])n(C)c2n1 75524830 573595608 /nfs/dbraw/zinc/59/56/08/573595608.db2.gz XOYJATYKQBACPZ-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM O=C([O-])/C=C\NCC1CCC(O)CC1 308632803 573595745 /nfs/dbraw/zinc/59/57/45/573595745.db2.gz WIVLXSZDSGPZJR-WAYWQWQTSA-N -1 0 199.250 0.725 10 0 ACAERM C[C@H](c1cn(C)nn1)[C@H](F)C(=O)[O-] 715966645 573595749 /nfs/dbraw/zinc/59/57/49/573595749.db2.gz FBURJNAHOZTDPL-XINAWCOVSA-N -1 0 187.174 0.341 10 0 ACAERM O=C([O-])Cc1nc([C@@H]2CCCO2)no1 83710544 573595987 /nfs/dbraw/zinc/59/59/87/573595987.db2.gz WJATUAGDIICLHS-YFKPBYRVSA-N -1 0 198.178 0.548 10 0 ACAERM C[C@@H]1C(=O)O[C@H](CC(=O)[O-])[C@@H]1C 238455228 573596047 /nfs/dbraw/zinc/59/60/47/573596047.db2.gz FPTQPGSZTJAWNK-NGJCXOISSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@@H](C(=O)[O-])C12OCC(CO1)CO2 259616090 573596115 /nfs/dbraw/zinc/59/61/15/573596115.db2.gz VYVYBDWTHFYENS-BHZOKHGKSA-N -1 0 188.179 0.054 10 0 ACAERM C[C@@H]1C(=O)O[C@@H](CC(=O)[O-])[C@@H]1C 238455283 573596290 /nfs/dbraw/zinc/59/62/90/573596290.db2.gz FPTQPGSZTJAWNK-SRQIZXRXSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@@H]1C=C[C@@H](C(=O)[O-])O1 75522826 573596346 /nfs/dbraw/zinc/59/63/46/573596346.db2.gz VOWCWCMHSZKFTA-UHNVWZDZSA-N -1 0 128.127 0.415 10 0 ACAERM O=C([O-])c1ncn(COCC2CC2)n1 308646202 573596830 /nfs/dbraw/zinc/59/68/30/573596830.db2.gz HMGZALSJSPVTIU-UHFFFAOYSA-N -1 0 197.194 0.360 10 0 ACAERM CN(CCC1CCC1)C(=O)C(=O)[O-] 258814785 573596605 /nfs/dbraw/zinc/59/66/05/573596605.db2.gz NEWOTXMSPBEGFU-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@H]1CCC[C@H](C(=O)C(=O)[O-])C1=O 238456178 573596627 /nfs/dbraw/zinc/59/66/27/573596627.db2.gz ADDJEXJBAAODQY-WDSKDSINSA-N -1 0 184.191 0.645 10 0 ACAERM O=C([O-])/C(F)=C/[C@H]1CCOC1 86722829 573596644 /nfs/dbraw/zinc/59/66/44/573596644.db2.gz ULDVKKXDAPYIEP-NSHLVMESSA-N -1 0 160.144 0.961 10 0 ACAERM O=C([O-])C[C@@H](CO)c1ccc(O)cc1 257836112 573597799 /nfs/dbraw/zinc/59/77/99/573597799.db2.gz ALJWOYNXESFYQK-QMMMGPOBSA-N -1 0 196.202 0.943 10 0 ACAERM CCNc1cc(C(=O)[O-])c(N)nn1 259524644 573598833 /nfs/dbraw/zinc/59/88/33/573598833.db2.gz SZCAPQPFCXSDCR-UHFFFAOYSA-N -1 0 182.183 0.189 10 0 ACAERM C[C@@H]1[C@H](CC(=O)[O-])CC(=O)N1C1CC1 238457178 573598838 /nfs/dbraw/zinc/59/88/38/573598838.db2.gz ORNDLMWZFPNOHY-RQJHMYQMSA-N -1 0 197.234 0.861 10 0 ACAERM O=C([O-])c1ccc(-n2ccnn2)nc1 211930324 573598877 /nfs/dbraw/zinc/59/88/77/573598877.db2.gz NXYMABFOJHFHKS-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM N[C@@H](C(=O)[O-])C(F)(F)C1CCC1 257835604 573598979 /nfs/dbraw/zinc/59/89/79/573598979.db2.gz KVTHQMRPUQVELG-YFKPBYRVSA-N -1 0 179.166 0.834 10 0 ACAERM Cc1ccc(O)c(NC(=O)C(=O)[O-])c1 238456776 573598995 /nfs/dbraw/zinc/59/89/95/573598995.db2.gz FPOQDKPKHZVEJT-UHFFFAOYSA-N -1 0 195.174 0.724 10 0 ACAERM O=C([O-])c1nncc(C(F)(F)F)n1 257836038 573600430 /nfs/dbraw/zinc/60/04/30/573600430.db2.gz KTBYYALMCSZTKN-UHFFFAOYSA-N -1 0 193.084 0.589 10 0 ACAERM CCCn1cc([C@@H](C)C(=O)[O-])nn1 715967125 573599830 /nfs/dbraw/zinc/59/98/30/573599830.db2.gz ATLOCVDXCFWPKO-ZCFIWIBFSA-N -1 0 183.211 0.876 10 0 ACAERM N[C@@H](c1cccs1)[C@@H]([NH3+])C(=O)[O-] 259139316 573599924 /nfs/dbraw/zinc/59/99/24/573599924.db2.gz BBRHDDKOKNIVLH-NTSWFWBYSA-N -1 0 186.236 0.160 10 0 ACAERM C[C@@H]1[C@H](CC(=O)[O-])CCC(=O)N1C 238457209 573599957 /nfs/dbraw/zinc/59/99/57/573599957.db2.gz ALQLRFUNFPCGNJ-RQJHMYQMSA-N -1 0 185.223 0.718 10 0 ACAERM O=S(=O)([O-])c1c(O)cccc1O 96086461 573600073 /nfs/dbraw/zinc/60/00/73/573600073.db2.gz ZZJVDYQPZOHNIK-UHFFFAOYSA-N -1 0 190.176 0.345 10 0 in-vitro ACAERM C[C@@H](c1cn(C)nn1)[C@@H](F)C(=O)[O-] 715966644 573600311 /nfs/dbraw/zinc/60/03/11/573600311.db2.gz FBURJNAHOZTDPL-UJURSFKZSA-N -1 0 187.174 0.341 10 0 ACAERM O=C([O-])Cc1nc([C@H]2CCCO2)no1 83710543 573600384 /nfs/dbraw/zinc/60/03/84/573600384.db2.gz WJATUAGDIICLHS-RXMQYKEDSA-N -1 0 198.178 0.548 10 0 ACAERM O=C([O-])C1(CNc2ccc[nH]2)COC1 259137728 573600841 /nfs/dbraw/zinc/60/08/41/573600841.db2.gz ZMHLISZQKUMXRV-UHFFFAOYSA-N -1 0 196.206 0.528 10 0 ACAERM N[C@H](C(=O)[O-])C(F)(F)C1CCC1 257835601 573600843 /nfs/dbraw/zinc/60/08/43/573600843.db2.gz KVTHQMRPUQVELG-RXMQYKEDSA-N -1 0 179.166 0.834 10 0 ACAERM N[C@H](c1cccs1)[C@@H]([NH3+])C(=O)[O-] 259139318 573600769 /nfs/dbraw/zinc/60/07/69/573600769.db2.gz BBRHDDKOKNIVLH-PHDIDXHHSA-N -1 0 186.236 0.160 10 0 ACAERM CC(C)=C[C@@H](O)CC(=O)[O-] 75529436 573600829 /nfs/dbraw/zinc/60/08/29/573600829.db2.gz XEZOGYRKVIKMMO-ZCFIWIBFSA-N -1 0 144.170 0.788 10 0 ACAERM CC(C)(C)[C@H]1C[C@H](C(=O)[O-])NC1=O 259525453 573601014 /nfs/dbraw/zinc/60/10/14/573601014.db2.gz AREBXAMHQCXWFY-NTSWFWBYSA-N -1 0 185.223 0.622 10 0 ACAERM CC[C@]1(C(=O)[O-])C=CCO1 75528489 573601123 /nfs/dbraw/zinc/60/11/23/573601123.db2.gz WXGVDZNUMQAEFW-SSDOTTSWSA-N -1 0 142.154 0.806 10 0 ACAERM C[C@H]1CCC[C@H](C(=O)[O-])c2nnnn21 238456506 573601135 /nfs/dbraw/zinc/60/11/35/573601135.db2.gz HPSNJDGOIZGKGZ-WDSKDSINSA-N -1 0 196.210 0.586 10 0 ACAERM C[C@@H]1C[C@H]([C@@H](C)C(=O)[O-])OC1=O 238457125 573601179 /nfs/dbraw/zinc/60/11/79/573601179.db2.gz BOFBIERYOHPYDG-HSUXUTPPSA-N -1 0 172.180 0.659 10 0 ACAERM O=C([O-])c1cnc2ocnc2c1O 82396824 573601200 /nfs/dbraw/zinc/60/12/00/573601200.db2.gz UQVZEOZXEXSYBS-UHFFFAOYSA-N -1 0 180.119 0.214 10 0 ACAERM C[C@H](c1ccccc1O)[C@H](O)C(=O)[O-] 107432083 573601232 /nfs/dbraw/zinc/60/12/32/573601232.db2.gz PZMTVOFMCVWHGL-MUWHJKNJSA-N -1 0 196.202 0.941 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])CCC(=O)N1C1CC1 238457085 573601301 /nfs/dbraw/zinc/60/13/01/573601301.db2.gz WUMIFNUVDSQPAU-POYBYMJQSA-N -1 0 197.234 0.861 10 0 ACAERM O=C([O-])c1cnc(-c2cn[nH]c2)o1 82397599 573601303 /nfs/dbraw/zinc/60/13/03/573601303.db2.gz RYNTUYMTPMGOLK-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM CC[C@H](C)OCn1cnc(C(=O)[O-])n1 308645416 573601349 /nfs/dbraw/zinc/60/13/49/573601349.db2.gz HAZDIJLLRCGFGO-LURJTMIESA-N -1 0 199.210 0.749 10 0 ACAERM CC[C@](O)(C(=O)[O-])C1CC1 78749579 573608841 /nfs/dbraw/zinc/60/88/41/573608841.db2.gz FSHYSDRLPSLHIO-SSDOTTSWSA-N -1 0 144.170 0.622 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CCc2cccnc21 86735483 573601384 /nfs/dbraw/zinc/60/13/84/573601384.db2.gz MAVQCOXBPDKAJT-IONNQARKSA-N -1 0 193.202 0.557 10 0 ACAERM C[C@H](O)[C@@H](C)/C=C/C(=O)[O-] 238456943 573601392 /nfs/dbraw/zinc/60/13/92/573601392.db2.gz RYNHARGJLCFBSO-WFYOFFIASA-N -1 0 144.170 0.644 10 0 ACAERM N[C@H](c1cccs1)[C@H]([NH3+])C(=O)[O-] 259139321 573601412 /nfs/dbraw/zinc/60/14/12/573601412.db2.gz BBRHDDKOKNIVLH-RITPCOANSA-N -1 0 186.236 0.160 10 0 ACAERM CC(C)(C)[C@H]1C[C@@H](C(=O)[O-])NC1=O 259525468 573601418 /nfs/dbraw/zinc/60/14/18/573601418.db2.gz AREBXAMHQCXWFY-WDSKDSINSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)(C)[C@@H]1C[C@@H](C(=O)[O-])NC1=O 259525464 573601425 /nfs/dbraw/zinc/60/14/25/573601425.db2.gz AREBXAMHQCXWFY-RITPCOANSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@H]1[C@H](CC(=O)[O-])CC(=O)N1C 238457163 573601469 /nfs/dbraw/zinc/60/14/69/573601469.db2.gz ZPHLDEALWGWWPL-RITPCOANSA-N -1 0 171.196 0.328 10 0 ACAERM O=C([O-])c1cc(=O)[nH]nc1NC1CC1 259524882 573601607 /nfs/dbraw/zinc/60/16/07/573601607.db2.gz TXQJWLBOCHZRDM-UHFFFAOYSA-N -1 0 195.178 0.455 10 0 ACAERM C[C@@H](Cc1nc(O)cc(=O)[nH]1)C(=O)[O-] 257836599 573603029 /nfs/dbraw/zinc/60/30/29/573603029.db2.gz KWLAJOJCXAEPIW-BYPYZUCNSA-N -1 0 198.178 0.151 10 0 ACAERM CC(C)(C)[C@@H]1C[C@H](C(=O)[O-])NC1=O 259525459 573604314 /nfs/dbraw/zinc/60/43/14/573604314.db2.gz AREBXAMHQCXWFY-PHDIDXHHSA-N -1 0 185.223 0.622 10 0 ACAERM CC(=O)O[C@H]1C([O-])=CC(=O)[C@@H]1C 238446866 573602670 /nfs/dbraw/zinc/60/26/70/573602670.db2.gz GACFYGTXWYNKOA-RNHFCUEFSA-N -1 0 170.164 0.096 10 0 ACAERM C[C@H]1C=C[C@@H](CC(=O)[O-])[C@@H]1CO 238446599 573602876 /nfs/dbraw/zinc/60/28/76/573602876.db2.gz NRKNIKBOYSGIMR-BIIVOSGPSA-N -1 0 170.208 0.892 10 0 ACAERM C[C@H](O)c1cc2c[nH]c(=O)nc2o1 238446234 573606249 /nfs/dbraw/zinc/60/62/49/573606249.db2.gz XVEPBBHFTJAUHC-BYPYZUCNSA-N -1 0 180.163 0.569 10 0 ACAERM NN=c1[n-]c([C@H]2CCCO2)no1 83714799 573602999 /nfs/dbraw/zinc/60/29/99/573602999.db2.gz JMMBVRDREBMAIA-SCSAIBSYSA-N -1 0 170.172 0.207 10 0 ACAERM O=C([O-])/C=C\Cn1cccn1 214530537 573603142 /nfs/dbraw/zinc/60/31/42/573603142.db2.gz JCJGXPOJLPUEEU-IWQZZHSRSA-N -1 0 152.153 0.524 10 0 ACAERM O=C([O-])Cc1nc([C@@H]2CCOC2)no1 83715943 573603335 /nfs/dbraw/zinc/60/33/35/573603335.db2.gz DREVHKJODOGPJT-RXMQYKEDSA-N -1 0 198.178 0.201 10 0 ACAERM C[C@@]1(C(=O)[O-])C=CCC[C@@H]1O 75542549 573603383 /nfs/dbraw/zinc/60/33/83/573603383.db2.gz FIJAHSZNOVVWMM-POYBYMJQSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@]1(C(=O)[O-])C=C[C@@H](O)CC1 75542565 573603391 /nfs/dbraw/zinc/60/33/91/573603391.db2.gz WQJWWOFPFKAYHA-SVRRBLITSA-N -1 0 156.181 0.788 10 0 ACAERM Cc1nc(C(=O)[O-])nc2c1COC2 257836324 573603418 /nfs/dbraw/zinc/60/34/18/573603418.db2.gz LCCUSTNAZLCJOA-UHFFFAOYSA-N -1 0 180.163 0.513 10 0 ACAERM CN(C(=O)C(=O)[O-])c1cccs1 258818419 573603530 /nfs/dbraw/zinc/60/35/30/573603530.db2.gz NJNSMNQZYQGMIN-UHFFFAOYSA-N -1 0 185.204 0.796 10 0 ACAERM C[C@@]1(C(=O)[O-])C=C[C@@H](O)CC1 75542563 573603619 /nfs/dbraw/zinc/60/36/19/573603619.db2.gz WQJWWOFPFKAYHA-HTRCEHHLSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@]1(C(=O)[O-])C[C@@H]2C[C@@H](O)[C@@H]2C1 238447254 573603660 /nfs/dbraw/zinc/60/36/60/573603660.db2.gz ZNPHGPQNOHEFNC-SZACMFPPSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])c1cnc([C@@H]2CCOC2)nc1 83718169 573604078 /nfs/dbraw/zinc/60/40/78/573604078.db2.gz XMZOBFSSVYDWHH-ZCFIWIBFSA-N -1 0 194.190 0.679 10 0 ACAERM C[C@]1(C(=O)[O-])CC[C@@H]2CC(=O)N21 238447013 573604125 /nfs/dbraw/zinc/60/41/25/573604125.db2.gz GTMWKTLPOJGQAJ-SVGQVSJJSA-N -1 0 169.180 0.224 10 0 ACAERM C[C@@]1(C(=O)[O-])C=C[C@H](O)CC1 75542566 573604531 /nfs/dbraw/zinc/60/45/31/573604531.db2.gz WQJWWOFPFKAYHA-POYBYMJQSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@@]12CC[C@@H]1[C@@H](C(=O)[O-])OC2 238447115 573604550 /nfs/dbraw/zinc/60/45/50/573604550.db2.gz ADPKGCXBMOIAKI-CHKWXVPMSA-N -1 0 156.181 0.886 10 0 ACAERM NN=c1[n-]c([C@@H]2CCCO2)no1 83714801 573604759 /nfs/dbraw/zinc/60/47/59/573604759.db2.gz JMMBVRDREBMAIA-BYPYZUCNSA-N -1 0 170.172 0.207 10 0 ACAERM O=C([O-])c1c[nH]c([C@H]2CCCO2)n1 83714749 573604930 /nfs/dbraw/zinc/60/49/30/573604930.db2.gz ZBKPOBCUKVZDBX-ZCFIWIBFSA-N -1 0 182.179 0.959 10 0 ACAERM CCc1c(C(=O)[O-])nn2c1OCC2 257836309 573604830 /nfs/dbraw/zinc/60/48/30/573604830.db2.gz LBSYPKOVAJNNSG-UHFFFAOYSA-N -1 0 182.179 0.536 10 0 ACAERM C[Si](C)(C)[C@@H]1O[C@H]1C(=O)[O-] 238447019 573604833 /nfs/dbraw/zinc/60/48/33/573604833.db2.gz LWDMBWVIJYVQST-NJGYIYPDSA-N -1 0 160.245 0.716 10 0 ACAERM C[C@@]1(C(=O)[O-])C=CCC[C@H]1O 75542553 573604845 /nfs/dbraw/zinc/60/48/45/573604845.db2.gz FIJAHSZNOVVWMM-HTRCEHHLSA-N -1 0 156.181 0.788 10 0 ACAERM C[Si](C)(C)[C@@H]1O[C@@H]1C(=O)[O-] 238446984 573604938 /nfs/dbraw/zinc/60/49/38/573604938.db2.gz LWDMBWVIJYVQST-XINAWCOVSA-N -1 0 160.245 0.716 10 0 ACAERM CC(=O)[C@H]([NH3+])C[C@@H](C)C(=O)[O-] 238446369 573604944 /nfs/dbraw/zinc/60/49/44/573604944.db2.gz ISFKSCQTEQQGQV-INEUFUBQSA-N -1 0 159.185 0.014 10 0 ACAERM C[C@]1(C(=O)[O-])C=CCC[C@@H]1O 75542547 573605145 /nfs/dbraw/zinc/60/51/45/573605145.db2.gz FIJAHSZNOVVWMM-XPUUQOCRSA-N -1 0 156.181 0.788 10 0 ACAERM COc1cc(Cl)nc(C(=O)[O-])n1 257836554 573605512 /nfs/dbraw/zinc/60/55/12/573605512.db2.gz KTWUWVRZAUWKGG-UHFFFAOYSA-N -1 0 188.570 0.837 10 0 ACAERM CN(C)c1n[nH]c(=S)cc1C(=O)[O-] 259524859 573606304 /nfs/dbraw/zinc/60/63/04/573606304.db2.gz TXBUEJWCQKOJEE-UHFFFAOYSA-N -1 0 199.235 0.530 10 0 ACAERM CC[C@@H]1OC(=O)C[C@H]1C(=O)[O-] 75543360 573607751 /nfs/dbraw/zinc/60/77/51/573607751.db2.gz JMOPVAWLVWWMPB-UHNVWZDZSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@]1(C(=O)[O-])CC[C@H]2CC(=O)N21 238447054 573605685 /nfs/dbraw/zinc/60/56/85/573605685.db2.gz GTMWKTLPOJGQAJ-YLWLKBPMSA-N -1 0 169.180 0.224 10 0 ACAERM O=c1nc([C@H]2CCCO2)[n-]o1 83714295 573605705 /nfs/dbraw/zinc/60/57/05/573605705.db2.gz AZJCROLHVPBPTN-SCSAIBSYSA-N -1 0 156.141 0.627 10 0 ACAERM C[C@H]1CCC[C@@H](C(=O)C(=O)[O-])C1=O 238446855 573605735 /nfs/dbraw/zinc/60/57/35/573605735.db2.gz ADDJEXJBAAODQY-NTSWFWBYSA-N -1 0 184.191 0.645 10 0 ACAERM C[C@H]1OCC[C@@H]1C(=O)[N-]C#N 86758873 573606035 /nfs/dbraw/zinc/60/60/35/573606035.db2.gz NRDTVAPGJWMANE-RITPCOANSA-N -1 0 154.169 0.009 10 0 ACAERM O=C([O-])c1c[nH]c([C@@H]2CCCO2)n1 83714748 573606076 /nfs/dbraw/zinc/60/60/76/573606076.db2.gz ZBKPOBCUKVZDBX-LURJTMIESA-N -1 0 182.179 0.959 10 0 ACAERM O=C([O-])Cc1nc([C@H]2CCOC2)no1 83715944 573606113 /nfs/dbraw/zinc/60/61/13/573606113.db2.gz DREVHKJODOGPJT-YFKPBYRVSA-N -1 0 198.178 0.201 10 0 ACAERM C[C@H]1CCC[C@@H](C(=O)[O-])c2nnnn21 238447173 573606471 /nfs/dbraw/zinc/60/64/71/573606471.db2.gz HPSNJDGOIZGKGZ-NTSWFWBYSA-N -1 0 196.210 0.586 10 0 ACAERM C[C@@H]1OCC[C@H]1C(=O)[N-]C#N 86758871 573609061 /nfs/dbraw/zinc/60/90/61/573609061.db2.gz NRDTVAPGJWMANE-NTSWFWBYSA-N -1 0 154.169 0.009 10 0 ACAERM C[C@H]1C=C[C@H](CO)[C@@H]1C(=O)[O-] 238447814 573607599 /nfs/dbraw/zinc/60/75/99/573607599.db2.gz CSIZFVAGCCIJNF-RRKCRQDMSA-N -1 0 156.181 0.502 10 0 ACAERM C[C@@H](CC(=O)N1CCCC1)C(=O)[O-] 258822645 573607684 /nfs/dbraw/zinc/60/76/84/573607684.db2.gz VDIGFLGYGRLXAW-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM CC[C@@](C)(C(=O)[O-])C(=O)OC 75544351 573607742 /nfs/dbraw/zinc/60/77/42/573607742.db2.gz XJEIUWHPDAPBFX-ZETCQYMHSA-N -1 0 160.169 0.660 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CCN1N=O 238448068 573608081 /nfs/dbraw/zinc/60/80/81/573608081.db2.gz SXCALQCRQWOIKI-PHDIDXHHSA-N -1 0 172.184 0.853 10 0 ACAERM C[C@](CON)(C(=O)[O-])c1ccccc1 257837357 573608151 /nfs/dbraw/zinc/60/81/51/573608151.db2.gz LAQWPGRMQBZITB-SNVBAGLBSA-N -1 0 195.218 0.919 10 0 ACAERM C[C@@H]1CCC[C@]1(O)C(=O)[O-] 78749310 573608162 /nfs/dbraw/zinc/60/81/62/573608162.db2.gz JHRAVSOZMHPAPF-IYSWYEEDSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H](C[C@@H]1CCC(=O)O1)C(=O)[O-] 238447559 573608253 /nfs/dbraw/zinc/60/82/53/573608253.db2.gz HBWTVMWFFHWQLC-RITPCOANSA-N -1 0 172.180 0.803 10 0 ACAERM NN=c1[n-]c([C@H]2CCCOC2)no1 83722470 573608277 /nfs/dbraw/zinc/60/82/77/573608277.db2.gz FMRSWOOLEMRRQV-YFKPBYRVSA-N -1 0 184.199 0.249 10 0 ACAERM C[C@H](CCCCO)C(=O)[O-] 78749576 573608332 /nfs/dbraw/zinc/60/83/32/573608332.db2.gz WZNXBMDGFRTUOZ-ZCFIWIBFSA-N -1 0 146.186 0.870 10 0 ACAERM O=C([O-])Cc1ccc2c(c1)no[n+]2[O-] 257837376 573608334 /nfs/dbraw/zinc/60/83/34/573608334.db2.gz LBNATJBBCGCEGM-UHFFFAOYSA-N -1 0 194.146 0.088 10 0 ACAERM COC(=O)C[C@H]1CC[C@@H]1C(=O)[O-] 259129341 573608346 /nfs/dbraw/zinc/60/83/46/573608346.db2.gz GAABGOCOICOGMX-RITPCOANSA-N -1 0 172.180 0.660 10 0 ACAERM C[C@H]1OCC[C@H]1C(=O)[N-]C#N 86758869 573608418 /nfs/dbraw/zinc/60/84/18/573608418.db2.gz NRDTVAPGJWMANE-PHDIDXHHSA-N -1 0 154.169 0.009 10 0 ACAERM NN=c1[n-]c([C@@H]2CCCOC2)no1 83722472 573608479 /nfs/dbraw/zinc/60/84/79/573608479.db2.gz FMRSWOOLEMRRQV-RXMQYKEDSA-N -1 0 184.199 0.249 10 0 ACAERM C[C@@]12CC[C@H](C(=O)[O-])N1C(=O)C2 238448275 573608521 /nfs/dbraw/zinc/60/85/21/573608521.db2.gz PJJQPYBMSGECBJ-XRGYYRRGSA-N -1 0 169.180 0.224 10 0 ACAERM Cc1cc(N)cc([C@@H](O)C(=O)[O-])c1 238448525 573608566 /nfs/dbraw/zinc/60/85/66/573608566.db2.gz IWSRELZFDSOKCF-MRVPVSSYSA-N -1 0 181.191 0.695 10 0 ACAERM CC(=O)C(O)=C([O-])c1ccccc1 142753018 573608693 /nfs/dbraw/zinc/60/86/93/573608693.db2.gz DMHDAJCXNSEXEE-VIFPVBQESA-N -1 0 178.187 0.819 10 0 ACAERM CC(C)c1[n-]n(C)c(=O)c1CCO 258069464 573608772 /nfs/dbraw/zinc/60/87/72/573608772.db2.gz VUQOVVFBBODTAO-UHFFFAOYSA-N -1 0 184.239 0.784 10 0 ACAERM NC(=O)c1cc(C(=O)[O-])cs1 82400667 573608788 /nfs/dbraw/zinc/60/87/88/573608788.db2.gz BXDXYQILEGIBDB-UHFFFAOYSA-N -1 0 171.177 0.545 10 0 ACAERM C[C@H]1CCC[C@@]1(O)C(=O)[O-] 78749326 573608831 /nfs/dbraw/zinc/60/88/31/573608831.db2.gz JHRAVSOZMHPAPF-FSPLSTOPSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@H]1OCC[C@@H]1C(=O)[N-]C#N 86758875 573609034 /nfs/dbraw/zinc/60/90/34/573609034.db2.gz NRDTVAPGJWMANE-WDSKDSINSA-N -1 0 154.169 0.009 10 0 ACAERM C[C@H](C[C@@H]1C[C@@H](C)C(=O)N1)C(=O)[O-] 238448079 573609037 /nfs/dbraw/zinc/60/90/37/573609037.db2.gz DONKEWXCEAKJRQ-QYNIQEEDSA-N -1 0 185.223 0.622 10 0 ACAERM Cc1c(N)nc(Cl)[n-]c1=O 75544279 573609059 /nfs/dbraw/zinc/60/90/59/573609059.db2.gz OYKJIAFXPGPUPW-UHFFFAOYSA-N -1 0 159.576 0.726 10 0 ACAERM CC[C@@](O)(C(=O)[O-])C1CC1 78749585 573609138 /nfs/dbraw/zinc/60/91/38/573609138.db2.gz FSHYSDRLPSLHIO-ZETCQYMHSA-N -1 0 144.170 0.622 10 0 ACAERM CCn1ccnc1N(C)CCC(=O)[O-] 50607716 573609150 /nfs/dbraw/zinc/60/91/50/573609150.db2.gz LPERYQGJENZRCP-UHFFFAOYSA-N -1 0 197.238 0.814 10 0 ACAERM C[C@@](CON)(C(=O)[O-])c1ccccc1 257837356 573609269 /nfs/dbraw/zinc/60/92/69/573609269.db2.gz LAQWPGRMQBZITB-JTQLQIEISA-N -1 0 195.218 0.919 10 0 ACAERM Cc1nnn(CC2CC2)c1C(=O)[O-] 257837069 573609350 /nfs/dbraw/zinc/60/93/50/573609350.db2.gz LGMKLABHZBOYEZ-UHFFFAOYSA-N -1 0 181.195 0.695 10 0 ACAERM C[C@@]1(C(=O)[O-])[C@H]2C(=O)CC[C@H]21 238447929 573609364 /nfs/dbraw/zinc/60/93/64/573609364.db2.gz CZDWNZNSOHNTNE-DVZGVGDCSA-N -1 0 154.165 0.686 10 0 ACAERM C[C@@]1(C(=O)[O-])C(=O)N[C@H]2CCCC[C@@H]21 238448332 573609424 /nfs/dbraw/zinc/60/94/24/573609424.db2.gz KMGUMPBPYYIFLQ-BYULHYEWSA-N -1 0 197.234 0.766 10 0 ACAERM CC[C@@H]1OC(=O)C[C@@H]1C(=O)[O-] 75543366 573609641 /nfs/dbraw/zinc/60/96/41/573609641.db2.gz JMOPVAWLVWWMPB-WHFBIAKZSA-N -1 0 158.153 0.413 10 0 ACAERM CC[C@H]1OC(=O)C[C@@H]1C(=O)[O-] 75543363 573609709 /nfs/dbraw/zinc/60/97/09/573609709.db2.gz JMOPVAWLVWWMPB-CRCLSJGQSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@@H](O)CC(C)(C)C(=O)[O-] 78749539 573609733 /nfs/dbraw/zinc/60/97/33/573609733.db2.gz CZZXBXSPJIMZHO-RXMQYKEDSA-N -1 0 146.186 0.868 10 0 ACAERM CCc1[n-]n(CC)c(=O)c1CCO 258069478 573610455 /nfs/dbraw/zinc/61/04/55/573610455.db2.gz VUZCEADYPPIZGC-UHFFFAOYSA-N -1 0 184.239 0.706 10 0 ACAERM C[C@H]1CCC[C@]1(O)C(=O)[O-] 78749314 573611003 /nfs/dbraw/zinc/61/10/03/573611003.db2.gz JHRAVSOZMHPAPF-CAHLUQPWSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H]1OCC[C@H]1c1n[n-]c(=O)o1 86762136 573611010 /nfs/dbraw/zinc/61/10/10/573611010.db2.gz DHCLDODGJAKENM-RFZPGFLSSA-N -1 0 170.168 0.255 10 0 ACAERM C[C@H]1C=C[C@H]2OC(=O)[C@@H]1[C@@H]2C(=O)[O-] 238448150 573610485 /nfs/dbraw/zinc/61/04/85/573610485.db2.gz JVIXBDGSIWPRDG-BNHYGAARSA-N -1 0 182.175 0.435 10 0 ACAERM C[C@@H]1OC(=O)C=C([O-])[C@H]1C 142782701 573610490 /nfs/dbraw/zinc/61/04/90/573610490.db2.gz SGPLFZCZLSOZJX-WHFBIAKZSA-N -1 0 142.154 0.527 10 0 ACAERM C[C@H]1C=C[C@H](CC(=O)[O-])[C@@H]1CO 238447734 573610573 /nfs/dbraw/zinc/61/05/73/573610573.db2.gz NRKNIKBOYSGIMR-XLPZGREQSA-N -1 0 170.208 0.892 10 0 ACAERM N[C@H](C(=O)[O-])c1nc2c(o1)CCCC2 257836893 573610599 /nfs/dbraw/zinc/61/05/99/573610599.db2.gz AQAANCKNEBZKBS-ZETCQYMHSA-N -1 0 196.206 0.638 10 0 ACAERM O=C([O-])Cc1nnc([C@H]2CCCO2)o1 257836884 573610681 /nfs/dbraw/zinc/61/06/81/573610681.db2.gz APYPYZZIYGDSCH-RXMQYKEDSA-N -1 0 198.178 0.548 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])N2C(=O)C[C@@H]12 238448491 573610691 /nfs/dbraw/zinc/61/06/91/573610691.db2.gz KLMJYFMXISAHLL-NGJCXOISSA-N -1 0 169.180 0.080 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])[C@@H](C)C1=O 238448712 573610741 /nfs/dbraw/zinc/61/07/41/573610741.db2.gz YGSNXWZZTGSQDL-PBXRRBTRSA-N -1 0 156.181 0.932 10 0 ACAERM C[C@H](CC(=O)N1CCCC1)C(=O)[O-] 258822642 573610871 /nfs/dbraw/zinc/61/08/71/573610871.db2.gz VDIGFLGYGRLXAW-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM CC[C@@](O)(C(=O)[O-])C(C)C 78749531 573610984 /nfs/dbraw/zinc/61/09/84/573610984.db2.gz UIMWZOUSAYQHNN-ZETCQYMHSA-N -1 0 146.186 0.868 10 0 ACAERM O=C([O-])c1cc2c(cc1O)OCC2=O 142723263 573610968 /nfs/dbraw/zinc/61/09/68/573610968.db2.gz FPBARTZYFCXQJW-UHFFFAOYSA-N -1 0 194.142 0.666 10 0 ACAERM C[C@@H]1CCC[C@@]1(O)C(=O)[O-] 78749319 573612353 /nfs/dbraw/zinc/61/23/53/573612353.db2.gz JHRAVSOZMHPAPF-VDTYLAMSSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H](Nc1cnn(C)c1)[C@@H](C)C(=O)[O-] 86779427 573611841 /nfs/dbraw/zinc/61/18/41/573611841.db2.gz WQEPESPXXAXFDY-RQJHMYQMSA-N -1 0 197.238 0.941 10 0 ACAERM C[C@@H](CCCCO)C(=O)[O-] 78749573 573611865 /nfs/dbraw/zinc/61/18/65/573611865.db2.gz WZNXBMDGFRTUOZ-LURJTMIESA-N -1 0 146.186 0.870 10 0 ACAERM O=C([O-])CCN1C(=O)N[C@@H]2CCC[C@H]21 257837435 573611937 /nfs/dbraw/zinc/61/19/37/573611937.db2.gz IXNYROJSNNPTBF-RNFRBKRXSA-N -1 0 198.222 0.407 10 0 ACAERM C[C@@H]1C([O-])=CC(=O)O[C@@H]1C 142782908 573611960 /nfs/dbraw/zinc/61/19/60/573611960.db2.gz SGPLFZCZLSOZJX-CRCLSJGQSA-N -1 0 142.154 0.527 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)c1nccn1C 50605276 573612000 /nfs/dbraw/zinc/61/20/00/573612000.db2.gz RCCNWYAMDPAENE-SSDOTTSWSA-N -1 0 197.238 0.720 10 0 ACAERM CCc1cn[nH]c(=O)c1C(=O)[O-] 75555702 573612024 /nfs/dbraw/zinc/61/20/24/573612024.db2.gz OPLBMJCCFUPOPT-UHFFFAOYSA-N -1 0 168.152 0.031 10 0 ACAERM Cc1c[nH]c(C(=O)[O-])c1C(N)=O 75555704 573612067 /nfs/dbraw/zinc/61/20/67/573612067.db2.gz DKGDLTXCXMOWJM-UHFFFAOYSA-N -1 0 168.152 0.120 10 0 ACAERM Cn1cc(NCC(C)(C)C(=O)[O-])cn1 86779543 573612434 /nfs/dbraw/zinc/61/24/34/573612434.db2.gz NNZLBRQWSGXLJQ-UHFFFAOYSA-N -1 0 197.238 0.943 10 0 ACAERM COC(=O)/C=C\C(C)=C/C(=O)[O-] 75558425 573612084 /nfs/dbraw/zinc/61/20/84/573612084.db2.gz JQXRTKKMEZTUFS-OUPQRBNQSA-N -1 0 170.164 0.747 10 0 ACAERM O=C([O-])CCN1C(=O)N[C@H]2CCC[C@@H]21 257837433 573612106 /nfs/dbraw/zinc/61/21/06/573612106.db2.gz IXNYROJSNNPTBF-BQBZGAKWSA-N -1 0 198.222 0.407 10 0 ACAERM Cc1ccc(O)c(CC(=O)[O-])n1 75554980 573612168 /nfs/dbraw/zinc/61/21/68/573612168.db2.gz JBDVPHXBMMVFMP-UHFFFAOYSA-N -1 0 167.164 0.723 10 0 ACAERM CC[C@@H](C[C@@H](C)O)C(=O)[O-] 78749356 573612249 /nfs/dbraw/zinc/61/22/49/573612249.db2.gz SSWKWGMTDDEOIZ-RITPCOANSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@@H]1OCC[C@H]1c1n[n-]c(=O)o1 86762137 573612286 /nfs/dbraw/zinc/61/22/86/573612286.db2.gz DHCLDODGJAKENM-CRCLSJGQSA-N -1 0 170.168 0.255 10 0 ACAERM O=CNc1cccc(CC(=O)[O-])c1 83739382 573612443 /nfs/dbraw/zinc/61/24/43/573612443.db2.gz XMVBEWOSNGIZCT-UHFFFAOYSA-N -1 0 179.175 0.882 10 0 ACAERM CCCN(CC(=O)[O-])c1nccn1C 50605162 573612557 /nfs/dbraw/zinc/61/25/57/573612557.db2.gz PVAYXCBROYYARD-UHFFFAOYSA-N -1 0 197.238 0.721 10 0 ACAERM C[C@H]1OC(=O)C=C([O-])[C@@H]1C 142782469 573612578 /nfs/dbraw/zinc/61/25/78/573612578.db2.gz SGPLFZCZLSOZJX-RFZPGFLSSA-N -1 0 142.154 0.527 10 0 ACAERM COC(=O)C[C@H]1CC[C@H]1C(=O)[O-] 259129335 573612596 /nfs/dbraw/zinc/61/25/96/573612596.db2.gz GAABGOCOICOGMX-PHDIDXHHSA-N -1 0 172.180 0.660 10 0 ACAERM CO[C@@H](C(C)C)[C@@H](O)C(=O)[O-] 224383529 573612616 /nfs/dbraw/zinc/61/26/16/573612616.db2.gz MHXYEQWGXREZIA-RITPCOANSA-N -1 0 162.185 0.103 10 0 ACAERM CCCS(=O)(=O)C1(C(=O)[O-])CC1 259128422 573612809 /nfs/dbraw/zinc/61/28/09/573612809.db2.gz CRJKIUPANFGHSC-UHFFFAOYSA-N -1 0 192.236 0.428 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)Nc1ccn(C)n1 86780547 573612811 /nfs/dbraw/zinc/61/28/11/573612811.db2.gz PAJZEKSNGQRJFD-NKWVEPMBSA-N -1 0 197.238 0.941 10 0 ACAERM O=C([O-])c1nnn2ccc(Cl)nc12 257837460 573612863 /nfs/dbraw/zinc/61/28/63/573612863.db2.gz IYNWGNYPCVPUAE-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM C[C@H](Nc1ccn(C)n1)[C@H](C)C(=O)[O-] 86780553 573615041 /nfs/dbraw/zinc/61/50/41/573615041.db2.gz PAJZEKSNGQRJFD-BQBZGAKWSA-N -1 0 197.238 0.941 10 0 ACAERM O=C([O-])[C@H](O)c1cccc(CCO)c1 259530082 573613894 /nfs/dbraw/zinc/61/38/94/573613894.db2.gz RNBMAPTYKIYVNU-SECBINFHSA-N -1 0 196.202 0.339 10 0 ACAERM C[C@@H](Nc1cnn(C)c1)[C@@H](C)C(=O)[O-] 86779422 573614669 /nfs/dbraw/zinc/61/46/69/573614669.db2.gz WQEPESPXXAXFDY-RNFRBKRXSA-N -1 0 197.238 0.941 10 0 ACAERM O=C([O-])CCN1C(=O)N[C@@H]2CCC[C@@H]21 257837436 573614734 /nfs/dbraw/zinc/61/47/34/573614734.db2.gz IXNYROJSNNPTBF-RQJHMYQMSA-N -1 0 198.222 0.407 10 0 ACAERM C[C@H]1OCC[C@@H]1c1n[n-]c(=O)o1 86762138 573614779 /nfs/dbraw/zinc/61/47/79/573614779.db2.gz DHCLDODGJAKENM-UHNVWZDZSA-N -1 0 170.168 0.255 10 0 ACAERM CC(=O)C[C@@H]1C(=O)[C@H](C)C[C@@H]1C(=O)[O-] 238448939 573614815 /nfs/dbraw/zinc/61/48/15/573614815.db2.gz QRNPHEHJLCBJKO-DTLFHODZSA-N -1 0 198.218 0.891 10 0 ACAERM Cn1ccc(NCCC(=O)[O-])n1 86780127 573615126 /nfs/dbraw/zinc/61/51/26/573615126.db2.gz BZYQKSNCNCRLTE-UHFFFAOYSA-N -1 0 169.184 0.307 10 0 ACAERM CCCC(=O)N/C(C)=C/C(=O)[O-] 75560867 573615153 /nfs/dbraw/zinc/61/51/53/573615153.db2.gz GMJPTNDABJLHNI-AATRIKPKSA-N -1 0 171.196 0.891 10 0 ACAERM CCC[C@H](C(=O)[O-])[S@@](C)=O 96378661 573615158 /nfs/dbraw/zinc/61/51/58/573615158.db2.gz BPBWOGVVXXWROC-FWOIEVBISA-N -1 0 164.226 0.618 10 0 ACAERM C[C@@H](CNc1cnn(C)c1)C(=O)[O-] 86779547 573615416 /nfs/dbraw/zinc/61/54/16/573615416.db2.gz WYQGRWBGRJOTNX-LURJTMIESA-N -1 0 183.211 0.553 10 0 ACAERM O=C(NC1(C(=O)[O-])CCC1)C(F)F 236411045 573615418 /nfs/dbraw/zinc/61/54/18/573615418.db2.gz SWJBAJUABOBFPA-UHFFFAOYSA-N -1 0 193.149 0.375 10 0 ACAERM C[C@@H](CC(=O)[O-])Nc1cnn(C)c1 86779631 573615443 /nfs/dbraw/zinc/61/54/43/573615443.db2.gz PQOFPASCQHVJSO-LURJTMIESA-N -1 0 183.211 0.695 10 0 ACAERM NNc1cc(F)ccc1C(=O)[O-] 96373636 573615495 /nfs/dbraw/zinc/61/54/95/573615495.db2.gz OTBNAYJYNFJJCY-UHFFFAOYSA-N -1 0 170.143 0.810 10 0 ACAERM C[C@H](Nc1cnn(C)c1)[C@H](C)C(=O)[O-] 86779425 573615580 /nfs/dbraw/zinc/61/55/80/573615580.db2.gz WQEPESPXXAXFDY-BQBZGAKWSA-N -1 0 197.238 0.941 10 0 ACAERM C[C@H](Oc1ccc(C=O)nc1)C(=O)[O-] 86792117 573619051 /nfs/dbraw/zinc/61/90/51/573619051.db2.gz IQLXGOKCPUGXQF-LURJTMIESA-N -1 0 195.174 0.746 10 0 ACAERM CC(=O)O[C@H]1C([O-])=CC(=O)[C@H]1C 238451156 573617610 /nfs/dbraw/zinc/61/76/10/573617610.db2.gz GACFYGTXWYNKOA-SPGJFGJESA-N -1 0 170.164 0.096 10 0 ACAERM Cn1cc(-n2cccc2C(=O)[O-])cn1 86781807 573617779 /nfs/dbraw/zinc/61/77/79/573617779.db2.gz IIOMTCINJRTEAB-UHFFFAOYSA-N -1 0 191.190 0.909 10 0 ACAERM CCC[C@@H](C(=O)[O-])[S@](C)=O 96378658 573618206 /nfs/dbraw/zinc/61/82/06/573618206.db2.gz BPBWOGVVXXWROC-XUOSJQGZSA-N -1 0 164.226 0.618 10 0 ACAERM Nc1n[nH]cc1CCC(=O)[O-] 211955298 573618364 /nfs/dbraw/zinc/61/83/64/573618364.db2.gz UXRYXHBMGNVNMX-UHFFFAOYSA-N -1 0 155.157 0.009 10 0 ACAERM Cc1ccc(C(=O)[O-])c2[nH]c(=O)[nH]c12 238450851 573618464 /nfs/dbraw/zinc/61/84/64/573618464.db2.gz ZKCKQBFEPJSCIH-UHFFFAOYSA-N -1 0 192.174 0.863 10 0 ACAERM O=C([O-])Cc1ncc2ncccn12 257837698 573618527 /nfs/dbraw/zinc/61/85/27/573618527.db2.gz LNBRQCHSKGEAKS-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM C[C@@H]1COC(=O)[C@@H]1CCC(=O)[O-] 75561907 573618653 /nfs/dbraw/zinc/61/86/53/573618653.db2.gz AZBZPJUZJCEEOI-PHDIDXHHSA-N -1 0 172.180 0.660 10 0 ACAERM C[Si](C)(C)[C@H]1O[C@@H]1C(=O)[O-] 238450377 573618735 /nfs/dbraw/zinc/61/87/35/573618735.db2.gz LWDMBWVIJYVQST-INEUFUBQSA-N -1 0 160.245 0.716 10 0 ACAERM O=c1[n-]c(-c2ccccc2O)n[nH]1 75567104 573618872 /nfs/dbraw/zinc/61/88/72/573618872.db2.gz ORKJEQNWTYWDPU-UHFFFAOYSA-N -1 0 177.163 0.471 10 0 ACAERM C[Si](C)(C)[C@H]1O[C@H]1C(=O)[O-] 238450447 573619117 /nfs/dbraw/zinc/61/91/17/573619117.db2.gz LWDMBWVIJYVQST-UJURSFKZSA-N -1 0 160.245 0.716 10 0 ACAERM O=c1[nH]c2ccccc2c(=O)cc1[O-] 147902728 573619342 /nfs/dbraw/zinc/61/93/42/573619342.db2.gz MJJCEYDDYVTPBK-UHFFFAOYSA-N -1 0 189.170 0.594 10 0 ACAERM C[C@@H]1COC(=O)[C@H]1CCC(=O)[O-] 75561919 573619378 /nfs/dbraw/zinc/61/93/78/573619378.db2.gz AZBZPJUZJCEEOI-RITPCOANSA-N -1 0 172.180 0.660 10 0 ACAERM COCn1cc(C(=O)[O-])c(C)n1 83749110 573619577 /nfs/dbraw/zinc/61/95/77/573619577.db2.gz IZKORKRVHAZUMZ-UHFFFAOYSA-N -1 0 170.168 0.494 10 0 ACAERM C[C@@H]1NC(=S)N=CC1C(=O)[O-] 75562452 573619673 /nfs/dbraw/zinc/61/96/73/573619673.db2.gz IGOZSDQABRLFIQ-VKHMYHEASA-N -1 0 172.209 0.232 10 0 ACAERM CN1C=C(C(=O)[O-])CCC1=O 211954921 573619832 /nfs/dbraw/zinc/61/98/32/573619832.db2.gz CDRLUQKKZNUBJG-UHFFFAOYSA-N -1 0 155.153 0.207 10 0 ACAERM C[C@H]1COC(=O)[C@@H]1CCC(=O)[O-] 75561909 573620228 /nfs/dbraw/zinc/62/02/28/573620228.db2.gz AZBZPJUZJCEEOI-NTSWFWBYSA-N -1 0 172.180 0.660 10 0 ACAERM COCn1cc(C(=O)[O-])cn1 83749106 573620571 /nfs/dbraw/zinc/62/05/71/573620571.db2.gz IJUOELFQOUXMTG-UHFFFAOYSA-N -1 0 156.141 0.185 10 0 ACAERM C[C@@H]1C[C@H](CCC(=O)[O-])C(=O)O1 238451646 573620663 /nfs/dbraw/zinc/62/06/63/573620663.db2.gz KCFUGVMSKQJUDK-RITPCOANSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])[C@@H]1Cc2c(O)cccc2N1 107459294 573620707 /nfs/dbraw/zinc/62/07/07/573620707.db2.gz XUXRQALTNINPPK-ZETCQYMHSA-N -1 0 179.175 0.813 10 0 ACAERM O=C([O-])c1nonc1C(F)(F)F 107459962 573620747 /nfs/dbraw/zinc/62/07/47/573620747.db2.gz QNLXMQYFMQDPGZ-UHFFFAOYSA-N -1 0 182.057 0.787 10 0 ACAERM O=C([O-])CNC(=O)[C@@H]1C[C@@H]1C1CCC1 308658326 573620787 /nfs/dbraw/zinc/62/07/87/573620787.db2.gz OYZFGJKWSQWKDE-HTQZYQBOSA-N -1 0 197.234 0.623 10 0 ACAERM C[C@H](C[C@H]1CCC(=O)O1)C(=O)[O-] 238451636 573620835 /nfs/dbraw/zinc/62/08/35/573620835.db2.gz HBWTVMWFFHWQLC-PHDIDXHHSA-N -1 0 172.180 0.803 10 0 ACAERM Cn1ccc(-n2c(N)n[n-]c2=S)n1 86782380 573620936 /nfs/dbraw/zinc/62/09/36/573620936.db2.gz DSXGMXNROCULLF-UHFFFAOYSA-N -1 0 196.239 0.246 10 0 ACAERM O=C([O-])C(=O)c1ccc(CCO)cc1 259532290 573621065 /nfs/dbraw/zinc/62/10/65/573621065.db2.gz RSJXSENKPZZGFN-UHFFFAOYSA-N -1 0 194.186 0.489 10 0 ACAERM Cc1n[n-]c(=S)n1-c1ccn(C)n1 86781335 573621079 /nfs/dbraw/zinc/62/10/79/573621079.db2.gz FYEBFLLYBFACMK-UHFFFAOYSA-N -1 0 195.251 0.972 10 0 ACAERM Cn1ccc([N-]c2nc(N)ns2)n1 86781480 573621178 /nfs/dbraw/zinc/62/11/78/573621178.db2.gz YOQALJCAWICXBS-UHFFFAOYSA-N -1 0 196.239 0.597 10 0 ACAERM C[C@H](C[C@H]1CCC(=O)N1)C(=O)[O-] 238451604 573621419 /nfs/dbraw/zinc/62/14/19/573621419.db2.gz NYYFWSSSUSUADG-PHDIDXHHSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H](C[C@H]1C[C@@H](C)C(=O)N1)C(=O)[O-] 238452058 573623038 /nfs/dbraw/zinc/62/30/38/573623038.db2.gz DONKEWXCEAKJRQ-FSDSQADBSA-N -1 0 185.223 0.622 10 0 ACAERM CC[C@](C)(C(=O)[O-])N1C(=O)C=CC1=O 86797060 573623128 /nfs/dbraw/zinc/62/31/28/573623128.db2.gz YWQCSQWUIXCNOX-SECBINFHSA-N -1 0 197.190 0.165 10 0 ACAERM C[C@@H]1C[C@H](CCC(=O)[O-])CNC1=O 238451663 573623208 /nfs/dbraw/zinc/62/32/08/573623208.db2.gz DMUFTXLIUDOMRL-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@]12COC(=O)[C@@H]1CC=C2C(=O)[O-] 238451765 573623268 /nfs/dbraw/zinc/62/32/68/573623268.db2.gz SWDXPQOWOQLYAM-RCOVLWMOSA-N -1 0 182.175 0.580 10 0 ACAERM CN(C)Cc1ncc(C(=O)[O-])n1C 142805523 573623295 /nfs/dbraw/zinc/62/32/95/573623295.db2.gz NYFWMOLXRJRLJO-UHFFFAOYSA-N -1 0 183.211 0.180 10 0 ACAERM O=Cc1cccc(-c2n[nH]c(=O)[n-]2)c1 259530890 573623343 /nfs/dbraw/zinc/62/33/43/573623343.db2.gz BDBIIYFTCNEOCT-UHFFFAOYSA-N -1 0 189.174 0.990 10 0 ACAERM O=C([O-])CNC(=O)[C@H]1C[C@@H]1C1CCC1 308658347 573623453 /nfs/dbraw/zinc/62/34/53/573623453.db2.gz OYZFGJKWSQWKDE-SFYZADRCSA-N -1 0 197.234 0.623 10 0 ACAERM CC[C@@](C)(C(=O)[O-])N1C(=O)C=CC1=O 86797059 573623456 /nfs/dbraw/zinc/62/34/56/573623456.db2.gz YWQCSQWUIXCNOX-VIFPVBQESA-N -1 0 197.190 0.165 10 0 ACAERM Cc1c(CF)nn(C)c1C(=O)[O-] 238452885 573623517 /nfs/dbraw/zinc/62/35/17/573623517.db2.gz PVXPEGSPOOHGAV-UHFFFAOYSA-N -1 0 172.159 0.896 10 0 ACAERM C[C@@H]1C[C@H](CC(=O)[O-])OC1=O 238451429 573623567 /nfs/dbraw/zinc/62/35/67/573623567.db2.gz SNFZUFVJTQGQDR-RFZPGFLSSA-N -1 0 158.153 0.413 10 0 ACAERM CN(C)[C@@](C)(C(=O)[O-])C(F)(F)F 86799131 573623571 /nfs/dbraw/zinc/62/35/71/573623571.db2.gz PAWZKPVUQAIWDJ-YFKPBYRVSA-N -1 0 185.145 0.954 10 0 ACAERM C[C@H]1CNc2cc(C(=O)[O-])nn2C1 107459687 573623586 /nfs/dbraw/zinc/62/35/86/573623586.db2.gz NMFRZWDUMDGVDH-YFKPBYRVSA-N -1 0 181.195 0.643 10 0 ACAERM C[C@@]12COC(=O)[C@H]1CC=C2C(=O)[O-] 238451824 573623724 /nfs/dbraw/zinc/62/37/24/573623724.db2.gz SWDXPQOWOQLYAM-MUWHJKNJSA-N -1 0 182.175 0.580 10 0 ACAERM CN1C(=O)[C@H]2C[C@@H]1CC=C2C(=O)[O-] 75570493 573623839 /nfs/dbraw/zinc/62/38/39/573623839.db2.gz WNHMUIVEVDLYSG-FSPLSTOPSA-N -1 0 181.191 0.248 10 0 ACAERM C[C@@](O)(c1ccccc1)[C@H]([NH3+])C(=O)[O-] 238451455 573623847 /nfs/dbraw/zinc/62/38/47/573623847.db2.gz AZRLKEYYSZJCPP-PSASIEDQSA-N -1 0 195.218 0.306 10 0 ACAERM CCc1nn(C)cc1N=CCC(=O)[O-] 308408518 573623913 /nfs/dbraw/zinc/62/39/13/573623913.db2.gz CWGCIRITBDKVBR-PLNGDYQASA-N -1 0 195.222 0.993 10 0 ACAERM C[C@@](NC=O)(C(=O)[O-])C(F)(F)F 86796189 573623917 /nfs/dbraw/zinc/62/39/17/573623917.db2.gz TZKUOBIFBYPLIR-SCSAIBSYSA-N -1 0 185.101 0.138 10 0 ACAERM O=C([O-])[C@H]1Cc2c(O)cccc2N1 107459293 573624950 /nfs/dbraw/zinc/62/49/50/573624950.db2.gz XUXRQALTNINPPK-SSDOTTSWSA-N -1 0 179.175 0.813 10 0 ACAERM CC[C@@](C)(C(=O)[O-])n1cnnc1 86800446 573624309 /nfs/dbraw/zinc/62/43/09/573624309.db2.gz HMUYSEAQIPIYIU-ZETCQYMHSA-N -1 0 169.184 0.488 10 0 ACAERM C[C@]12C=CC[C@H](C(=O)[O-])[C@@H]1C(=O)OC2 238451872 573624434 /nfs/dbraw/zinc/62/44/34/573624434.db2.gz VNXDZKXSLFLKRM-NYNCVSEMSA-N -1 0 196.202 0.826 10 0 ACAERM O=C([O-])CC(=O)Nc1ccc(F)nc1 236420922 573624436 /nfs/dbraw/zinc/62/44/36/573624436.db2.gz ITMHTPJBBOKPGZ-UHFFFAOYSA-N -1 0 198.153 0.634 10 0 ACAERM Cn1cc(C(=O)[O-])n(C)c1=S 258070470 573624523 /nfs/dbraw/zinc/62/45/23/573624523.db2.gz UKABBBVXXKFCBN-UHFFFAOYSA-N -1 0 172.209 0.791 10 0 ACAERM CC[C@](C)(C(=O)[O-])n1cnnc1 86800449 573624939 /nfs/dbraw/zinc/62/49/39/573624939.db2.gz HMUYSEAQIPIYIU-SSDOTTSWSA-N -1 0 169.184 0.488 10 0 ACAERM CN(C)[C@](C)(C(=O)[O-])C(F)(F)F 86799129 573624977 /nfs/dbraw/zinc/62/49/77/573624977.db2.gz PAWZKPVUQAIWDJ-RXMQYKEDSA-N -1 0 185.145 0.954 10 0 ACAERM C[C@H]1C(=O)CC(=O)C[C@H]1C(=O)[O-] 238453720 573626501 /nfs/dbraw/zinc/62/65/01/573626501.db2.gz IRASGICKVNIEKP-INEUFUBQSA-N -1 0 170.164 0.255 10 0 ACAERM C[C@H]1CC(=O)NCC(C)(C)[C@H]1C(=O)[O-] 238454024 573626606 /nfs/dbraw/zinc/62/66/06/573626606.db2.gz BPCPELFKYYFXLF-POYBYMJQSA-N -1 0 199.250 0.869 10 0 ACAERM CC(=O)N[C@](C)(C(=O)[O-])C(F)(F)F 86796187 573627016 /nfs/dbraw/zinc/62/70/16/573627016.db2.gz MAOLGUBQXRPWRZ-RXMQYKEDSA-N -1 0 199.128 0.528 10 0 ACAERM O=C([O-])/C=C/c1nc2ccccn2n1 259533295 573626707 /nfs/dbraw/zinc/62/67/07/573626707.db2.gz QLUAUJLARLSFJF-SNAWJCMRSA-N -1 0 189.174 0.827 10 0 ACAERM C[Si](C)(C)c1[nH]ncc1C(=O)[O-] 238454247 573626709 /nfs/dbraw/zinc/62/67/09/573626709.db2.gz AYCBZTGJFRLNCE-UHFFFAOYSA-N -1 0 184.271 0.653 10 0 ACAERM CC[C@](C)(C(=O)[O-])N1CCNC1=O 86797995 573626721 /nfs/dbraw/zinc/62/67/21/573626721.db2.gz PQEIENTWKBQYHF-MRVPVSSYSA-N -1 0 186.211 0.265 10 0 ACAERM CC[C@](C)(C(=O)[O-])n1nnnc1C 86800463 573626727 /nfs/dbraw/zinc/62/67/27/573626727.db2.gz JFDDSANNOLDKCD-SSDOTTSWSA-N -1 0 184.199 0.191 10 0 ACAERM C[C@@H]1[C@H](C(N)=O)CC[C@@]1(C)C(=O)[O-] 238453497 573626798 /nfs/dbraw/zinc/62/67/98/573626798.db2.gz BYIWTOPJRJUQQJ-HCVRKRLWSA-N -1 0 185.223 0.609 10 0 ACAERM Cc1cc(C(=O)C(=O)[O-])on1 82406852 573626897 /nfs/dbraw/zinc/62/68/97/573626897.db2.gz WLUBCOLOAYULJF-UHFFFAOYSA-N -1 0 155.109 0.250 10 0 ACAERM CC1(C)C[C@H]([C@H](O)C(=O)[O-])CCO1 75578447 573628025 /nfs/dbraw/zinc/62/80/25/573628025.db2.gz DIVOVIMEQUWDGS-RQJHMYQMSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H](C(=O)[O-])N1C=CSCC1=O 96540311 573627805 /nfs/dbraw/zinc/62/78/05/573627805.db2.gz LBIBTHKJXODYNY-RXMQYKEDSA-N -1 0 187.220 0.506 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CCC(=O)N1C1CC1 238453856 573627895 /nfs/dbraw/zinc/62/78/95/573627895.db2.gz WUMIFNUVDSQPAU-HTRCEHHLSA-N -1 0 197.234 0.861 10 0 ACAERM CC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F 86796184 573627968 /nfs/dbraw/zinc/62/79/68/573627968.db2.gz MAOLGUBQXRPWRZ-YFKPBYRVSA-N -1 0 199.128 0.528 10 0 ACAERM C[C@H]1OCC[C@@H]1CN/C=C/C(=O)[O-] 235621207 573629642 /nfs/dbraw/zinc/62/96/42/573629642.db2.gz FGPJYTWQNHHGFA-WGAMGKKUSA-N -1 0 185.223 0.599 10 0 ACAERM CC(=O)N1C[C@H](C)[C@@H](C)[C@@H]1C(=O)[O-] 238459618 573630606 /nfs/dbraw/zinc/63/06/06/573630606.db2.gz VRYVPJIGEWWLJB-SHYZEUOFSA-N -1 0 185.223 0.574 10 0 ACAERM Cc1ncoc1C(=O)C(=O)[O-] 74342786 573630977 /nfs/dbraw/zinc/63/09/77/573630977.db2.gz YXPWAEQDZNDDON-UHFFFAOYSA-N -1 0 155.109 0.250 10 0 ACAERM CC[C@@]1(C(=O)[O-])OC(=O)C(=O)C1C 75577046 573631102 /nfs/dbraw/zinc/63/11/02/573631102.db2.gz FUIVASFFVNUSOV-MRVPVSSYSA-N -1 0 186.163 0.609 10 0 ACAERM CCOc1nc(C)ncc1C(=O)[O-] 75575856 573631349 /nfs/dbraw/zinc/63/13/49/573631349.db2.gz HZHNASKDMYERKF-UHFFFAOYSA-N -1 0 182.179 0.882 10 0 ACAERM C[C@H]1C[C@](C)(C(=O)[O-])COC1=O 238454771 573632991 /nfs/dbraw/zinc/63/29/91/573632991.db2.gz QGXWALAVNQMIAY-XNCJUZBTSA-N -1 0 172.180 0.660 10 0 ACAERM Cc1ccc(N)c(-c2n[n-]c(=O)o2)c1 75580056 573633968 /nfs/dbraw/zinc/63/39/68/573633968.db2.gz ODYGVDPSVDONMW-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM CCCc1ccnc([C@H](N)C(=O)[O-])n1 258073302 573634175 /nfs/dbraw/zinc/63/41/75/573634175.db2.gz LSCBDOSBQTVLFF-ZETCQYMHSA-N -1 0 195.222 0.514 10 0 ACAERM NNc1ccncc1C(=O)[O-] 96570065 573633078 /nfs/dbraw/zinc/63/30/78/573633078.db2.gz MMXWLMITXFSVRM-UHFFFAOYSA-N -1 0 153.141 0.065 10 0 ACAERM CCCc1ccnc([C@@H](N)C(=O)[O-])n1 258073301 573633567 /nfs/dbraw/zinc/63/35/67/573633567.db2.gz LSCBDOSBQTVLFF-SSDOTTSWSA-N -1 0 195.222 0.514 10 0 ACAERM C[C@H]1CCC[C@@](NO)(C(=O)[O-])C1 238454734 573633614 /nfs/dbraw/zinc/63/36/14/573633614.db2.gz GSWRXVXXXIRSPH-XPUUQOCRSA-N -1 0 173.212 0.999 10 0 ACAERM O=C([O-])[C@@H]1C[C@H](O)[C@H](F)C1 258486171 573633680 /nfs/dbraw/zinc/63/36/80/573633680.db2.gz JRTSDVREWDXYFF-LMVFSUKVSA-N -1 0 148.133 0.180 10 0 ACAERM O=C([O-])CCN1NC2(CCC2)CC1=O 257835118 573633945 /nfs/dbraw/zinc/63/39/45/573633945.db2.gz IJTSLFSGTAJAHT-UHFFFAOYSA-N -1 0 198.222 0.121 10 0 ACAERM O=C([O-])c1n[nH]c([C@H]2CCSC2)n1 258074892 573634039 /nfs/dbraw/zinc/63/40/39/573634039.db2.gz LTKSWAJAAFATOR-BYPYZUCNSA-N -1 0 199.235 0.723 10 0 ACAERM O=C([O-])c1coc(CCCO)n1 258073791 573634096 /nfs/dbraw/zinc/63/40/96/573634096.db2.gz QLRUSQARCTUKNW-UHFFFAOYSA-N -1 0 171.152 0.298 10 0 ACAERM CCC[C@H]1COC[C@]1(O)CC(=O)[O-] 687964032 573634124 /nfs/dbraw/zinc/63/41/24/573634124.db2.gz IWMCHSHFAKFREC-IONNQARKSA-N -1 0 188.223 0.639 10 0 ACAERM C[C@H](C(=O)[O-])c1cn2ccncc2n1 75580081 573634328 /nfs/dbraw/zinc/63/43/28/573634328.db2.gz VBIRMVPNRONMRB-LURJTMIESA-N -1 0 191.190 0.917 10 0 ACAERM NNc1cc(C(=O)[O-])cc(Cl)n1 96570066 573635150 /nfs/dbraw/zinc/63/51/50/573635150.db2.gz WJDUXOSCTVWFTD-UHFFFAOYSA-N -1 0 187.586 0.719 10 0 ACAERM CC(C)n1nnnc1[C@H](F)C(=O)[O-] 259535887 573635316 /nfs/dbraw/zinc/63/53/16/573635316.db2.gz BMHLWFJCCQLGSY-BYPYZUCNSA-N -1 0 188.162 0.349 10 0 ACAERM CCC[C@@H](C)COC[C@H](O)C(=O)[O-] 393544625 573635390 /nfs/dbraw/zinc/63/53/90/573635390.db2.gz QPIAZUPLTXTPLN-SFYZADRCSA-N -1 0 190.239 0.885 10 0 ACAERM C[C@@H]1C(=O)OC[C@H]1CC(=O)[O-] 238460986 573635453 /nfs/dbraw/zinc/63/54/53/573635453.db2.gz WXJWNISRKQWKRM-CRCLSJGQSA-N -1 0 158.153 0.270 10 0 ACAERM C[C@]1(C(=O)[O-])CC[C@H](CO)O1 238460945 573635581 /nfs/dbraw/zinc/63/55/81/573635581.db2.gz BYOIXYLXQOLRPB-IYSWYEEDSA-N -1 0 160.169 0.001 10 0 ACAERM CC(C)n1nnnc1[C@@H](F)C(=O)[O-] 259535889 573635645 /nfs/dbraw/zinc/63/56/45/573635645.db2.gz BMHLWFJCCQLGSY-SCSAIBSYSA-N -1 0 188.162 0.349 10 0 ACAERM [O-]C(=Cc1nccs1)c1nc[nH]n1 86827123 573635611 /nfs/dbraw/zinc/63/56/11/573635611.db2.gz XAGWAQUCNVFXLR-UHFFFAOYSA-N -1 0 194.219 0.687 10 0 ACAERM Cc1ccccc(=O)c1CC(=O)[O-] 238461266 573635626 /nfs/dbraw/zinc/63/56/26/573635626.db2.gz ZVBUCKSVLPRECE-UHFFFAOYSA-N -1 0 178.187 0.982 10 0 ACAERM O=C([O-])/C=C/c1ccc(O)c(=O)cc1 223203815 573635714 /nfs/dbraw/zinc/63/57/14/573635714.db2.gz QPBOECCOAZTQQZ-ZZXKWVIFSA-N -1 0 192.170 0.850 10 0 ACAERM CCN1C(=O)C[C@H]1CC(=O)[O-] 259147354 573635785 /nfs/dbraw/zinc/63/57/85/573635785.db2.gz GSYKBDNRBIKSQP-YFKPBYRVSA-N -1 0 157.169 0.082 10 0 ACAERM CCO[C@@H](C(=O)[O-])[C@@H]1CCC(=O)O1 238292293 573635791 /nfs/dbraw/zinc/63/57/91/573635791.db2.gz VQRDEXXMTFMSQF-CAHLUQPWSA-N -1 0 188.179 0.182 10 0 ACAERM CCOC(=O)C=C(C)NCC(=O)[O-] 135882024 573636816 /nfs/dbraw/zinc/63/68/16/573636816.db2.gz DKYWFRSRSQGVRL-XQRVVYSFSA-N -1 0 187.195 0.128 10 0 ACAERM O=C([O-])c1c[nH]c(F)n1 257834854 573636902 /nfs/dbraw/zinc/63/69/02/573636902.db2.gz LQLRUNWFHYVACC-UHFFFAOYSA-N -1 0 130.078 0.247 10 0 ACAERM CCn1nc(C(=O)[O-])c2c1COCC2 257835055 573636968 /nfs/dbraw/zinc/63/69/68/573636968.db2.gz KNJNBTQFTUNUGI-UHFFFAOYSA-N -1 0 196.206 0.674 10 0 ACAERM C[C@]1(C(=O)[O-])CCNCC1(F)F 238460483 573637074 /nfs/dbraw/zinc/63/70/74/573637074.db2.gz NUDSDYPIJYQINR-ZCFIWIBFSA-N -1 0 179.166 0.706 10 0 ACAERM Cc1nc(C(=O)[O-])oc1N(C)C 75586050 573639980 /nfs/dbraw/zinc/63/99/80/573639980.db2.gz UIHMNTMIFKGXHI-UHFFFAOYSA-N -1 0 170.168 0.747 10 0 ACAERM C[C@]1(C(=O)[O-])CSC(=O)N1 238461459 573639396 /nfs/dbraw/zinc/63/93/96/573639396.db2.gz OZYSNRXXQSDGDX-RXMQYKEDSA-N -1 0 161.182 0.286 10 0 ACAERM O=C(CC1(C(=O)[O-])CCC1)N1CCC1 308652117 573639474 /nfs/dbraw/zinc/63/94/74/573639474.db2.gz KVNRJYUTJMDPHF-UHFFFAOYSA-N -1 0 197.234 0.864 10 0 ACAERM CC(C)n1c(C(=O)[O-])c(N)[nH]c1=O 75586824 573639574 /nfs/dbraw/zinc/63/95/74/573639574.db2.gz KYOUYCBNZFGLMX-UHFFFAOYSA-N -1 0 185.183 0.450 10 0 ACAERM CC(C)n1c(C(=O)[O-])c[nH]c1=O 75586898 573639674 /nfs/dbraw/zinc/63/96/74/573639674.db2.gz OACSNLIRFQPEIY-UHFFFAOYSA-N -1 0 170.168 0.868 10 0 ACAERM C[C@H](O)[C@](O)(C(=O)[O-])c1ccccc1 75598913 573639761 /nfs/dbraw/zinc/63/97/61/573639761.db2.gz LFWASSNJRYLIHH-OIBJUYFYSA-N -1 0 196.202 0.340 10 0 ACAERM C[C@H](O)[C@@](O)(C(=O)[O-])c1ccccc1 75598916 573639824 /nfs/dbraw/zinc/63/98/24/573639824.db2.gz LFWASSNJRYLIHH-XVKPBYJWSA-N -1 0 196.202 0.340 10 0 ACAERM C[C@]1(C(=O)[O-])C[C@@H](O)CCO1 238461662 573639835 /nfs/dbraw/zinc/63/98/35/573639835.db2.gz BAWLMASEIGMEPM-CAHLUQPWSA-N -1 0 160.169 0.001 10 0 ACAERM CCC[C@H]1C[C@@H]1NC(=O)C(=O)[O-] 231458412 573639887 /nfs/dbraw/zinc/63/98/87/573639887.db2.gz ADMAQHRDWUVFBA-WDSKDSINSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@]1(C(=O)[O-])C=CC[C@H](O)C1 238461641 573640924 /nfs/dbraw/zinc/64/09/24/573640924.db2.gz MAATYLLQYHKIIN-POYBYMJQSA-N -1 0 156.181 0.788 10 0 ACAERM CNc1n[nH]c(=S)cc1C(=O)[O-] 259538963 573640942 /nfs/dbraw/zinc/64/09/42/573640942.db2.gz UZLYBISUPCVZHA-UHFFFAOYSA-N -1 0 185.208 0.505 10 0 ACAERM C[C@@H]1COc2onc(C(=O)[O-])c2N1 238461893 573640956 /nfs/dbraw/zinc/64/09/56/573640956.db2.gz XZCMEKBIGUGRNX-GSVOUGTGSA-N -1 0 184.151 0.566 10 0 ACAERM O=C([O-])c1n[nH]c(-c2ccco2)n1 75588396 573641027 /nfs/dbraw/zinc/64/10/27/573641027.db2.gz NXCOMGHFIATYQN-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM Cn1nnc2sc(C(=O)[O-])cc21 75589966 573641099 /nfs/dbraw/zinc/64/10/99/573641099.db2.gz XVZHDRBJNZKXBP-UHFFFAOYSA-N -1 0 183.192 0.728 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2cc(O)ccc21 257844947 573641109 /nfs/dbraw/zinc/64/11/09/573641109.db2.gz NISOENNMZDVUGX-SNVBAGLBSA-N -1 0 194.186 0.611 10 0 ACAERM CCC[C@@H]1C[C@H]1NC(=O)C(=O)[O-] 231458437 573641144 /nfs/dbraw/zinc/64/11/44/573641144.db2.gz ADMAQHRDWUVFBA-PHDIDXHHSA-N -1 0 171.196 0.376 10 0 ACAERM CCn1nnc2c1cc(C(=O)[O-])n2C 75589822 573641164 /nfs/dbraw/zinc/64/11/64/573641164.db2.gz XTPBVOZRGXFORG-UHFFFAOYSA-N -1 0 194.194 0.488 10 0 ACAERM O=C([O-])CNC(=O)N[C@H]1C[C@@H]1C1CC1 308651524 573641293 /nfs/dbraw/zinc/64/12/93/573641293.db2.gz KUFJCKOGEICDHL-RQJHMYQMSA-N -1 0 198.222 0.169 10 0 ACAERM CNC(=O)c1n[n-]c(=S)o1 149437650 573641322 /nfs/dbraw/zinc/64/13/22/573641322.db2.gz CLJHNIKCNSVUFL-UHFFFAOYSA-N -1 0 159.170 0.092 10 0 ACAERM Cc1cc(=O)n([C@H]2CCC[C@@H]2O)[n-]1 107646115 573641525 /nfs/dbraw/zinc/64/15/25/573641525.db2.gz UDXDCJWIGFHNMC-YUMQZZPRSA-N -1 0 182.223 0.508 10 0 ACAERM CCC[C@@H]1C[C@@H]1NC(=O)C(=O)[O-] 231458382 573641612 /nfs/dbraw/zinc/64/16/12/573641612.db2.gz ADMAQHRDWUVFBA-RITPCOANSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@H]1CCCC[C@@]1(O)[C@@H](O)C(=O)[O-] 238461974 573641637 /nfs/dbraw/zinc/64/16/37/573641637.db2.gz GIDBZTFXJBWGFL-FJXKBIBVSA-N -1 0 188.223 0.373 10 0 ACAERM O=C([O-])CNC(=O)N[C@@H]1C[C@H]1C1CC1 308651522 573641642 /nfs/dbraw/zinc/64/16/42/573641642.db2.gz KUFJCKOGEICDHL-NKWVEPMBSA-N -1 0 198.222 0.169 10 0 ACAERM CC[C@H]1CN(CCC(=O)[O-])C(=O)N1 259536992 573641701 /nfs/dbraw/zinc/64/17/01/573641701.db2.gz SNIABFFIQYZWOV-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM C[C@@H]1COc2n[nH]c(C(=O)[O-])c2N1 238461847 573641710 /nfs/dbraw/zinc/64/17/10/573641710.db2.gz YEPRACFJYDGNCU-GSVOUGTGSA-N -1 0 183.167 0.301 10 0 ACAERM CCc1cc(=O)n([C@@H]2CCC[C@@H]2O)[n-]1 107646168 573641949 /nfs/dbraw/zinc/64/19/49/573641949.db2.gz MKVWAXJUXQGZHH-BDAKNGLRSA-N -1 0 196.250 0.898 10 0 ACAERM CC[C@H]1COC[C@@]1(O)CCC(=O)[O-] 687970453 573641968 /nfs/dbraw/zinc/64/19/68/573641968.db2.gz MPNGAYOMVPAQFH-CBAPKCEASA-N -1 0 188.223 0.639 10 0 ACAERM CCOC(=O)CC=CC(=O)C(=O)[O-] 238293704 573642086 /nfs/dbraw/zinc/64/20/86/573642086.db2.gz YCSQVLGVRGVROM-HWKANZROSA-N -1 0 186.163 0.150 10 0 ACAERM Cc1[n-]n([C@@H]2CCC[C@@H]2O)c(=O)c1C 107646195 573642094 /nfs/dbraw/zinc/64/20/94/573642094.db2.gz YBADGADNCZMWTP-VDAHYXPESA-N -1 0 196.250 0.754 10 0 ACAERM CC[C@H]1COC[C@]1(O)CCC(=O)[O-] 687970454 573642145 /nfs/dbraw/zinc/64/21/45/573642145.db2.gz MPNGAYOMVPAQFH-IONNQARKSA-N -1 0 188.223 0.639 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1OCCC[C@@H]1O 238462887 573642190 /nfs/dbraw/zinc/64/21/90/573642190.db2.gz LTWZURNSJQYLMM-BKPPORCPSA-N -1 0 188.223 0.637 10 0 ACAERM CC(C)Nc1nnc(C(=O)[O-])n1C 107346546 573642200 /nfs/dbraw/zinc/64/22/00/573642200.db2.gz WNHHRUXKOBQBEJ-UHFFFAOYSA-N -1 0 184.199 0.334 10 0 ACAERM Cc1cc(=O)n([C@@H]2CCC[C@@H]2O)[n-]1 107646112 573642210 /nfs/dbraw/zinc/64/22/10/573642210.db2.gz UDXDCJWIGFHNMC-SFYZADRCSA-N -1 0 182.223 0.508 10 0 ACAERM C[C@]1(C(=O)[O-])O[C@@H]1C1=CCCCO1 238463810 573642275 /nfs/dbraw/zinc/64/22/75/573642275.db2.gz MZHNGRWANUMQPD-APPZFPTMSA-N -1 0 184.191 0.923 10 0 ACAERM C[C@@](O)(C(=O)[O-])C1(O)CCCCC1 238462636 573642863 /nfs/dbraw/zinc/64/28/63/573642863.db2.gz BQEXGTFCBWSPNW-MRVPVSSYSA-N -1 0 188.223 0.517 10 0 ACAERM Cc1cc(=O)n([C@H]2CCC[C@H]2O)[n-]1 107646121 573642349 /nfs/dbraw/zinc/64/23/49/573642349.db2.gz UDXDCJWIGFHNMC-JGVFFNPUSA-N -1 0 182.223 0.508 10 0 ACAERM C[NH2+][C@@H](C)c1nc2c(c(=O)[nH]1)CCC2 257838731 573642379 /nfs/dbraw/zinc/64/23/79/573642379.db2.gz LMOUSQOBSIBQLF-LURJTMIESA-N -1 0 193.250 0.951 10 0 ACAERM C[C@@H]1C[C@H]2C[C@@](C(=O)[O-])(C1)C(=O)O2 238464078 573642385 /nfs/dbraw/zinc/64/23/85/573642385.db2.gz QGVNBVBPLYZVBA-QIOHGKGESA-N -1 0 184.191 0.803 10 0 ACAERM Cc1ccn(/C=C/C(=O)[O-])c(=O)c1 238463492 573642446 /nfs/dbraw/zinc/64/24/46/573642446.db2.gz LSLWLMGEUHQFLP-HWKANZROSA-N -1 0 179.175 0.712 10 0 ACAERM CC[C@@H]1CN(C)C(=O)C[C@H]1CC(=O)[O-] 75601249 573642476 /nfs/dbraw/zinc/64/24/76/573642476.db2.gz KCCXJIYBYSVVNF-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM Cc1cc(NN)cc(C(=O)[O-])c1 238463692 573642501 /nfs/dbraw/zinc/64/25/01/573642501.db2.gz AVAYJZLLXGKSNB-UHFFFAOYSA-N -1 0 166.180 0.979 10 0 ACAERM CCc1cc(=O)n([C@H]2CCC[C@@H]2O)[n-]1 107646171 573642504 /nfs/dbraw/zinc/64/25/04/573642504.db2.gz MKVWAXJUXQGZHH-IUCAKERBSA-N -1 0 196.250 0.898 10 0 ACAERM CCc1cc(=O)n([C@H]2CCC[C@H]2O)[n-]1 107646177 573642531 /nfs/dbraw/zinc/64/25/31/573642531.db2.gz MKVWAXJUXQGZHH-DTWKUNHWSA-N -1 0 196.250 0.898 10 0 ACAERM CC[C@@H]1COC[C@@]1(O)CCC(=O)[O-] 687970452 573642618 /nfs/dbraw/zinc/64/26/18/573642618.db2.gz MPNGAYOMVPAQFH-APPZFPTMSA-N -1 0 188.223 0.639 10 0 ACAERM CC[C@@H]1COC[C@]1(O)CCC(=O)[O-] 687970455 573642630 /nfs/dbraw/zinc/64/26/30/573642630.db2.gz MPNGAYOMVPAQFH-VXNVDRBHSA-N -1 0 188.223 0.639 10 0 ACAERM Cc1[n-]n([C@@H]2CCC[C@@H]2O)c(=O)c1C 107646197 573642663 /nfs/dbraw/zinc/64/26/63/573642663.db2.gz YBADGADNCZMWTP-ZQARSLAVSA-N -1 0 196.250 0.754 10 0 ACAERM Cc1ccn(C(=O)CCC(=O)[O-])n1 238463708 573644459 /nfs/dbraw/zinc/64/44/59/573644459.db2.gz WWDYFVZFZCRNGK-UHFFFAOYSA-N -1 0 182.179 0.697 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](c2ccco2)O1 259150824 573643698 /nfs/dbraw/zinc/64/36/98/573643698.db2.gz HXDSAADTKIKEIH-XPUUQOCRSA-N -1 0 184.147 0.778 10 0 ACAERM Cn1c(C(=O)[O-])cc2cc(=O)[nH]cc21 257839357 573643745 /nfs/dbraw/zinc/64/37/45/573643745.db2.gz LPIPOJYDLVFQTQ-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM COc1cc(CO)c(C(=O)[O-])cc1O 258074993 573643784 /nfs/dbraw/zinc/64/37/84/573643784.db2.gz LVAFUTPVDQLYPS-UHFFFAOYSA-N -1 0 198.174 0.591 10 0 ACAERM CC(C)(C)ONC[C@@](C)(O)C(=O)[O-] 130673600 573643916 /nfs/dbraw/zinc/64/39/16/573643916.db2.gz PGVHJJDOUIFCJM-MRVPVSSYSA-N -1 0 191.227 0.142 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](c2ccco2)O1 259150822 573643980 /nfs/dbraw/zinc/64/39/80/573643980.db2.gz HXDSAADTKIKEIH-SVRRBLITSA-N -1 0 184.147 0.778 10 0 ACAERM O=C([O-])[C@H](O)COc1cccc(O)c1 257839146 573644366 /nfs/dbraw/zinc/64/43/66/573644366.db2.gz LNHRSFGXVJUOPQ-MRVPVSSYSA-N -1 0 198.174 0.217 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](C(=O)NC2CC2)C1 236436025 573644620 /nfs/dbraw/zinc/64/46/20/573644620.db2.gz WRWCKVPTDQZQCY-RNFRBKRXSA-N -1 0 197.234 0.766 10 0 ACAERM NO[C@@H](C(=O)[O-])C1CCC1 258504827 573644755 /nfs/dbraw/zinc/64/47/55/573644755.db2.gz LAIURPMMDQDUGA-RXMQYKEDSA-N -1 0 145.158 0.130 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1Nn1cccc1 236436543 573644897 /nfs/dbraw/zinc/64/48/97/573644897.db2.gz DJZXYTUZSNIGFU-SFYZADRCSA-N -1 0 180.207 0.895 10 0 ACAERM CC(=O)O[C@@H]1C([O-])=CC(=O)[C@@H]1C 238463525 573645067 /nfs/dbraw/zinc/64/50/67/573645067.db2.gz GACFYGTXWYNKOA-NVNXEXLPSA-N -1 0 170.164 0.096 10 0 ACAERM C[C@@](O)(CC(F)F)C(=O)[O-] 238464074 573645110 /nfs/dbraw/zinc/64/51/10/573645110.db2.gz RKODEFGIEHTHGB-RXMQYKEDSA-N -1 0 154.112 0.477 10 0 ACAERM C[NH2+][C@H](C)c1nc2c(c(=O)[nH]1)CCC2 257838733 573645274 /nfs/dbraw/zinc/64/52/74/573645274.db2.gz LMOUSQOBSIBQLF-ZCFIWIBFSA-N -1 0 193.250 0.951 10 0 ACAERM C[C@H]1c2cncc(C(=O)[O-])c2C[C@H]1O 238462768 573645326 /nfs/dbraw/zinc/64/53/26/573645326.db2.gz LQIFQKLOZOFBNI-SSDLBLMSSA-N -1 0 193.202 0.800 10 0 ACAERM CC(C)Oc1nc(N)ncc1C(=O)[O-] 75599667 573645544 /nfs/dbraw/zinc/64/55/44/573645544.db2.gz MKYWOXZIMLIOIZ-UHFFFAOYSA-N -1 0 197.194 0.544 10 0 ACAERM CN(C(=O)C(=O)C(=O)[O-])C1CCCC1 308654969 573645578 /nfs/dbraw/zinc/64/55/78/573645578.db2.gz NOKIQFYFDADNTB-UHFFFAOYSA-N -1 0 199.206 0.041 10 0 ACAERM Cc1cc(NCCC(=O)[O-])nc(=O)[nH]1 238462884 573645728 /nfs/dbraw/zinc/64/57/28/573645728.db2.gz VAKBNJUQJUHECW-UHFFFAOYSA-N -1 0 197.194 0.377 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1NN1CCCCC1 236438948 573645868 /nfs/dbraw/zinc/64/58/68/573645868.db2.gz QSKIWSKJBZSNFA-RKDXNWHRSA-N -1 0 198.266 0.840 10 0 ACAERM CNC(=O)Cc1cscc1C(=O)[O-] 75601221 573645915 /nfs/dbraw/zinc/64/59/15/573645915.db2.gz IKEWGZUBDAQDAB-UHFFFAOYSA-N -1 0 199.231 0.735 10 0 ACAERM C[C@@]1(C(=O)[O-])C=CC[C@@H](O)C1 238462616 573645916 /nfs/dbraw/zinc/64/59/16/573645916.db2.gz MAATYLLQYHKIIN-HTRCEHHLSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@]1(C(=O)[O-])O[C@H]1C1=CCCCO1 238463958 573645932 /nfs/dbraw/zinc/64/59/32/573645932.db2.gz MZHNGRWANUMQPD-CBAPKCEASA-N -1 0 184.191 0.923 10 0 ACAERM C[C@]1(C(=O)[O-])C[C@H](O)CCO1 238462632 573645995 /nfs/dbraw/zinc/64/59/95/573645995.db2.gz BAWLMASEIGMEPM-IYSWYEEDSA-N -1 0 160.169 0.001 10 0 ACAERM CC[C@H]1CN(C)C(=O)C[C@H]1CC(=O)[O-] 75601250 573646122 /nfs/dbraw/zinc/64/61/22/573646122.db2.gz KCCXJIYBYSVVNF-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM CCO[N-]C(=O)[C@H](N)c1ccco1 308653105 573646210 /nfs/dbraw/zinc/64/62/10/573646210.db2.gz MDTZEVIIQIXSHW-SSDOTTSWSA-N -1 0 184.195 0.347 10 0 ACAERM COc1ccccc1[C@@H](ON)C(=O)[O-] 257839222 573646333 /nfs/dbraw/zinc/64/63/33/573646333.db2.gz LOGPHCYCVXQQHZ-MRVPVSSYSA-N -1 0 197.190 0.711 10 0 ACAERM NO[C@H](C(=O)[O-])C1CCC1 258504849 573646424 /nfs/dbraw/zinc/64/64/24/573646424.db2.gz LAIURPMMDQDUGA-YFKPBYRVSA-N -1 0 145.158 0.130 10 0 ACAERM NC1=NS(=O)(=O)[N-]c2ccccc21 75599740 573646655 /nfs/dbraw/zinc/64/66/55/573646655.db2.gz DIGKLMMXQNWSLG-UHFFFAOYSA-N -1 0 197.219 0.062 10 0 ACAERM C[C@H](C(=O)[O-])c1cn[nH]c1 82410338 573646913 /nfs/dbraw/zinc/64/69/13/573646913.db2.gz XYZVFOJOWNJCBG-BYPYZUCNSA-N -1 0 140.142 0.598 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1NN1CCCCC1 236435886 573646983 /nfs/dbraw/zinc/64/69/83/573646983.db2.gz QSKIWSKJBZSNFA-BDAKNGLRSA-N -1 0 198.266 0.840 10 0 ACAERM CC(C)(C)ONC[C@](C)(O)C(=O)[O-] 130673409 573647010 /nfs/dbraw/zinc/64/70/10/573647010.db2.gz PGVHJJDOUIFCJM-QMMMGPOBSA-N -1 0 191.227 0.142 10 0 ACAERM Cc1ncc(C(=O)[O-])nc1N 238465834 573648590 /nfs/dbraw/zinc/64/85/90/573648590.db2.gz QNIDHNSQPAIIJJ-UHFFFAOYSA-N -1 0 153.141 0.065 10 0 ACAERM Nc1ccc2c(c1C(=O)[O-])CCN2 259540311 573647976 /nfs/dbraw/zinc/64/79/76/573647976.db2.gz SMCWIIFHPVRANL-UHFFFAOYSA-N -1 0 178.191 0.935 10 0 ACAERM CCc1nnn2cc(C(=O)[O-])cnc12 257840287 573648019 /nfs/dbraw/zinc/64/80/19/573648019.db2.gz LVYWBNUSISONQJ-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](c2ccco2)O1 259150819 573648118 /nfs/dbraw/zinc/64/81/18/573648118.db2.gz HXDSAADTKIKEIH-POYBYMJQSA-N -1 0 184.147 0.778 10 0 ACAERM C[C@@H]1C[C@@H]1c1nc(=O)o[n-]1 83809665 573648133 /nfs/dbraw/zinc/64/81/33/573648133.db2.gz VEOGIBHXHKDUKS-DMTCNVIQSA-N -1 0 140.142 0.899 10 0 ACAERM C[C@H]1CCC[C@]1(NC(N)=O)C(=O)[O-] 238466403 573648146 /nfs/dbraw/zinc/64/81/46/573648146.db2.gz PZHDPRHALDSJQI-YLWLKBPMSA-N -1 0 186.211 0.298 10 0 ACAERM COc1cc(=O)[nH]c([C@@H](C)C(=O)[O-])n1 257840347 573648258 /nfs/dbraw/zinc/64/82/58/573648258.db2.gz LYYGJTROUKTKHV-SCSAIBSYSA-N -1 0 198.178 0.379 10 0 ACAERM COc1cc(=O)[nH]c([C@H](C)C(=O)[O-])n1 257840346 573648386 /nfs/dbraw/zinc/64/83/86/573648386.db2.gz LYYGJTROUKTKHV-BYPYZUCNSA-N -1 0 198.178 0.379 10 0 ACAERM O=C([O-])CN1O[C@@H](C2CCC2)CC1=O 257839875 573648408 /nfs/dbraw/zinc/64/84/08/573648408.db2.gz JOVNYFYAMXJQOC-SSDOTTSWSA-N -1 0 199.206 0.404 10 0 ACAERM C[C@H]1CC(N)=C(C(=O)[O-])[C@H](C)O1 238465691 573648440 /nfs/dbraw/zinc/64/84/40/573648440.db2.gz HKKCXHROTDJGGY-WHFBIAKZSA-N -1 0 171.196 0.481 10 0 ACAERM C[C@H]1C[C@@H]1c1nc(=O)o[n-]1 83809666 573649432 /nfs/dbraw/zinc/64/94/32/573649432.db2.gz VEOGIBHXHKDUKS-IMJSIDKUSA-N -1 0 140.142 0.899 10 0 ACAERM Cc1ncc(C=O)cc1C(=O)[O-] 238466668 573649521 /nfs/dbraw/zinc/64/95/21/573649521.db2.gz KYGRHJAOMKBALH-UHFFFAOYSA-N -1 0 165.148 0.901 10 0 ACAERM C[C@H]1C[C@H]1c1nc(=O)o[n-]1 83809668 573649530 /nfs/dbraw/zinc/64/95/30/573649530.db2.gz VEOGIBHXHKDUKS-IUYQGCFVSA-N -1 0 140.142 0.899 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccno1 82410141 573649813 /nfs/dbraw/zinc/64/98/13/573649813.db2.gz VNZZBPLTGPFYGV-SCSAIBSYSA-N -1 0 141.126 0.863 10 0 ACAERM C[C@H]1CC(N)=C(C(=O)[O-])[C@@H](C)O1 238465680 573649967 /nfs/dbraw/zinc/64/99/67/573649967.db2.gz HKKCXHROTDJGGY-CRCLSJGQSA-N -1 0 171.196 0.481 10 0 ACAERM C[C@@H]1O[C@@](C)(C(=O)[O-])[C@@H](C)CC1=O 238457726 573650009 /nfs/dbraw/zinc/65/00/09/573650009.db2.gz LIYDLZTZMPNGOZ-ATVXKPNKSA-N -1 0 186.207 0.844 10 0 ACAERM C[C@]1(C(=O)[O-])CC(=O)CC[C@H]1O 238457745 573650017 /nfs/dbraw/zinc/65/00/17/573650017.db2.gz NXNZJGKOLBZIFQ-SVRRBLITSA-N -1 0 172.180 0.191 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])OC(=O)C1(C)C 238457749 573650173 /nfs/dbraw/zinc/65/01/73/573650173.db2.gz WUXHQWZWEUPKLW-CRCLSJGQSA-N -1 0 172.180 0.659 10 0 ACAERM COc1onc2c1COC[C@H]2C(=O)[O-] 257840913 573650271 /nfs/dbraw/zinc/65/02/71/573650271.db2.gz JYZKSANILMMMPF-SCSAIBSYSA-N -1 0 199.162 0.382 10 0 ACAERM O=C(C1CCOCC1)[C@H]1C[C@H]1C(=O)[O-] 259151536 573650295 /nfs/dbraw/zinc/65/02/95/573650295.db2.gz LBLDZYUNHOIOCR-JGVFFNPUSA-N -1 0 198.218 0.703 10 0 ACAERM COc1onc2c1COC[C@@H]2C(=O)[O-] 257840912 573650428 /nfs/dbraw/zinc/65/04/28/573650428.db2.gz JYZKSANILMMMPF-BYPYZUCNSA-N -1 0 199.162 0.382 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCC[C@H]1O 238466125 573650452 /nfs/dbraw/zinc/65/04/52/573650452.db2.gz XCFNMYYCIQANNW-DSYKOEDSSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@]1(C(=O)[O-])CC(=O)CC[C@@H]1O 238457729 573650712 /nfs/dbraw/zinc/65/07/12/573650712.db2.gz NXNZJGKOLBZIFQ-XPUUQOCRSA-N -1 0 172.180 0.191 10 0 ACAERM NCC(=O)c1cc(F)c([O-])cc1F 258080712 573651288 /nfs/dbraw/zinc/65/12/88/573651288.db2.gz NEILAHHUXSQEFR-UHFFFAOYSA-N -1 0 187.145 0.812 10 0 ACAERM O=C([O-])CN1O[C@H](C2CCC2)CC1=O 257839876 573650867 /nfs/dbraw/zinc/65/08/67/573650867.db2.gz JOVNYFYAMXJQOC-ZETCQYMHSA-N -1 0 199.206 0.404 10 0 ACAERM C[C@@H]1C[C@H]1c1n[nH]c(=O)[n-]1 83811090 573652657 /nfs/dbraw/zinc/65/26/57/573652657.db2.gz GXHPJNQTFPJTJY-QWWZWVQMSA-N -1 0 139.158 0.221 10 0 ACAERM N[C@@H](C(F)(F)F)C1(C(=O)[O-])CC1 259543157 573653658 /nfs/dbraw/zinc/65/36/58/573653658.db2.gz BWXVNBSDEFOZQP-GSVOUGTGSA-N -1 0 183.129 0.741 10 0 ACAERM COc1cnn(C2CC2)c1C(=O)[O-] 258505537 573653664 /nfs/dbraw/zinc/65/36/64/573653664.db2.gz MHGWRQHYUXNARV-UHFFFAOYSA-N -1 0 182.179 0.925 10 0 ACAERM O=C([O-])CC1(N2CCOC2=O)CCC1 86852485 573653988 /nfs/dbraw/zinc/65/39/88/573653988.db2.gz GWXMNVKYPLAHIP-UHFFFAOYSA-N -1 0 199.206 0.836 10 0 ACAERM C[C@@]1(C(F)(F)F)[C@@H](C(=O)[O-])[C@H]1CO 257841640 573654074 /nfs/dbraw/zinc/65/40/74/573654074.db2.gz MIOIUGQPEMQIGF-KODRXGBYSA-N -1 0 198.140 0.878 10 0 ACAERM CN1C[C@H]2CC[C@@H](C(=O)[O-])CN2C1=O 257842009 573654032 /nfs/dbraw/zinc/65/40/32/573654032.db2.gz KKGPHFGQIMNCRH-RNFRBKRXSA-N -1 0 198.222 0.217 10 0 ACAERM C[C@@H]1C[C@H]1c1noc(=NN)[n-]1 83810406 573654083 /nfs/dbraw/zinc/65/40/83/573654083.db2.gz HLZRVQVMMIZRLG-QWWZWVQMSA-N -1 0 154.173 0.479 10 0 ACAERM CCc1csc([C@H](N)C(=O)[O-])n1 259543197 573654266 /nfs/dbraw/zinc/65/42/66/573654266.db2.gz BXNOIGIQHDVFCJ-YFKPBYRVSA-N -1 0 186.236 0.790 10 0 ACAERM CN1C[C@H]2CC[C@H](C(=O)[O-])CN2C1=O 257842007 573654576 /nfs/dbraw/zinc/65/45/76/573654576.db2.gz KKGPHFGQIMNCRH-NKWVEPMBSA-N -1 0 198.222 0.217 10 0 ACAERM C[C@@H]1C[C@@H]2CC(=O)N2[C@@H]1C(=O)[O-] 238472184 573657954 /nfs/dbraw/zinc/65/79/54/573657954.db2.gz CJXQALICOMWRGY-XAHCXIQSSA-N -1 0 169.180 0.080 10 0 ACAERM Cc1[nH]nc2cncc(C(=O)[O-])c12 238472308 573658002 /nfs/dbraw/zinc/65/80/02/573658002.db2.gz FYKUOAYEHLFXMQ-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM C[C@H]1OC(C)(C)C([O-])=CC1=O 144582068 573658944 /nfs/dbraw/zinc/65/89/44/573658944.db2.gz PYDSNLGWQBSIOH-RXMQYKEDSA-N -1 0 156.181 0.712 10 0 ACAERM Cc1cnc(C)c(N[C@H](C)C(=O)[O-])n1 83812676 573660229 /nfs/dbraw/zinc/66/02/29/573660229.db2.gz VCBAOZSRYXRTHQ-SSDOTTSWSA-N -1 0 195.222 0.978 10 0 ACAERM O=C([O-])[C@]1(CCF)COCCC1=O 236437111 573660391 /nfs/dbraw/zinc/66/03/91/573660391.db2.gz JZSXZNWUQMXOKJ-MRVPVSSYSA-N -1 0 190.170 0.406 10 0 ACAERM Cc1n[n-]c2c(O)c(=O)cccc12 238471521 573659993 /nfs/dbraw/zinc/65/99/93/573659993.db2.gz VNDOKTINKHFMJQ-UHFFFAOYSA-N -1 0 176.175 0.937 10 0 ACAERM COc1ncc(C(=O)[O-])c2n[nH]cc12 257843268 573660464 /nfs/dbraw/zinc/66/04/64/573660464.db2.gz MWBRSOIMSGUKMU-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM O=C([O-])C1=N[C@@H](C2CC2)CO1 258084013 573660473 /nfs/dbraw/zinc/66/04/73/573660473.db2.gz IFXPEAOSHXKZQU-RXMQYKEDSA-N -1 0 155.153 0.278 10 0 ACAERM Cc1ccc2nn(CC(=O)[O-])nc2c1 107839136 573660614 /nfs/dbraw/zinc/66/06/14/573660614.db2.gz PVJHMXTVWZKGIZ-UHFFFAOYSA-N -1 0 191.190 0.824 10 0 ACAERM CC(=O)N[C@H]1CC[C@H](C(=O)[O-])C1 83822689 573660921 /nfs/dbraw/zinc/66/09/21/573660921.db2.gz RTROTIBCXIREDW-BQBZGAKWSA-N -1 0 171.196 0.376 10 0 ACAERM CC(=O)N[C@@H]1CC[C@@H](C(=O)[O-])C1 83822690 573661023 /nfs/dbraw/zinc/66/10/23/573661023.db2.gz RTROTIBCXIREDW-RNFRBKRXSA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1Nn1cccc1 236439922 573661071 /nfs/dbraw/zinc/66/10/71/573661071.db2.gz DJZXYTUZSNIGFU-HTQZYQBOSA-N -1 0 180.207 0.895 10 0 ACAERM Cc1cc(Cl)n(CC(=O)[O-])n1 83822817 573661425 /nfs/dbraw/zinc/66/14/25/573661425.db2.gz ZAAHRDDHVDQBGT-UHFFFAOYSA-N -1 0 174.587 0.930 10 0 ACAERM O=C([O-])C1=N[C@H](C2CC2)CO1 258084016 573661662 /nfs/dbraw/zinc/66/16/62/573661662.db2.gz IFXPEAOSHXKZQU-YFKPBYRVSA-N -1 0 155.153 0.278 10 0 ACAERM NOCc1ccc(C(=O)[O-])o1 107834056 573662039 /nfs/dbraw/zinc/66/20/39/573662039.db2.gz MWXDDVZMDOJZHC-UHFFFAOYSA-N -1 0 157.125 0.368 10 0 ACAERM O=C([O-])/C=C/C(=O)Nn1cccc1 83822858 573662108 /nfs/dbraw/zinc/66/21/08/573662108.db2.gz XQNAXWCMMNTDEI-ONEGZZNKSA-N -1 0 180.163 0.199 10 0 ACAERM CCn1nc(C)c(N)c1C(=O)[O-] 83822844 573662422 /nfs/dbraw/zinc/66/24/22/573662422.db2.gz KKKAWBDMVLFWNC-UHFFFAOYSA-N -1 0 169.184 0.492 10 0 ACAERM CCc1cnc2ncc(C(=O)[O-])n2c1 257843863 573665019 /nfs/dbraw/zinc/66/50/19/573665019.db2.gz MZAXONXAPBWOGJ-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM COCC[C@H]1OC[C@H](CC(=O)[O-])O1 258864330 573665021 /nfs/dbraw/zinc/66/50/21/573665021.db2.gz SZQOJHOUMXPKQC-XPUUQOCRSA-N -1 0 190.195 0.239 10 0 ACAERM CCN1C[C@H](CC(=O)[O-])COC1=O 259152971 573665047 /nfs/dbraw/zinc/66/50/47/573665047.db2.gz JPTARXZAOTZCSN-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM Nc1cc(O)c(F)c(C(=O)[O-])c1F 257844458 573664548 /nfs/dbraw/zinc/66/45/48/573664548.db2.gz NGBBKIDGMKZQOL-UHFFFAOYSA-N -1 0 189.117 0.951 10 0 ACAERM C[C@@H]1NC(=O)CC[C@@H]1CC(=O)[O-] 238474241 573664575 /nfs/dbraw/zinc/66/45/75/573664575.db2.gz MVIBBFLTMFXJEO-NTSWFWBYSA-N -1 0 171.196 0.376 10 0 ACAERM CCOc1c(C(=O)[O-])cc[nH]c1=O 258084347 573664611 /nfs/dbraw/zinc/66/46/11/573664611.db2.gz VXHXIQOHPIYEST-UHFFFAOYSA-N -1 0 183.163 0.884 10 0 ACAERM Cc1cc(C(=O)[O-])nc2c(N)cnn12 257843859 573664853 /nfs/dbraw/zinc/66/48/53/573664853.db2.gz MYXZEJUEYUQUMJ-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM O=C([O-])/C=C/Sc1nc[nH]n1 83823243 573666026 /nfs/dbraw/zinc/66/60/26/573666026.db2.gz FLPXXDRHAICKPC-OWOJBTEDSA-N -1 0 171.181 0.495 10 0 ACAERM Cc1noc2c(C(=O)[O-])c[nH]c(=O)c12 257843960 573666210 /nfs/dbraw/zinc/66/62/10/573666210.db2.gz NCSYFWVYVGHVOB-UHFFFAOYSA-N -1 0 194.146 0.935 10 0 ACAERM CC[C@H]1OC[C@@H](CC(=O)[O-])O1 258861309 573666501 /nfs/dbraw/zinc/66/65/01/573666501.db2.gz SVLNNZFXAWJMLM-VDTYLAMSSA-N -1 0 160.169 0.613 10 0 ACAERM CCN1C[C@@H](CC(=O)[O-])COC1=O 259152972 573666559 /nfs/dbraw/zinc/66/65/59/573666559.db2.gz JPTARXZAOTZCSN-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM COCC[C@H]1OC[C@@H](CC(=O)[O-])O1 258864327 573666614 /nfs/dbraw/zinc/66/66/14/573666614.db2.gz SZQOJHOUMXPKQC-SVRRBLITSA-N -1 0 190.195 0.239 10 0 ACAERM C[C@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)[O-] 238474987 573666642 /nfs/dbraw/zinc/66/66/42/573666642.db2.gz CJXQALICOMWRGY-VPLCAKHXSA-N -1 0 169.180 0.080 10 0 ACAERM O=C([O-])Cc1ccc2c(c1O)OCO2 258075670 573666648 /nfs/dbraw/zinc/66/66/48/573666648.db2.gz MPFUTBKTIJDYSN-UHFFFAOYSA-N -1 0 196.158 0.748 10 0 ACAERM COCC[C@@H]1OC[C@H](CC(=O)[O-])O1 258864324 573666705 /nfs/dbraw/zinc/66/67/05/573666705.db2.gz SZQOJHOUMXPKQC-POYBYMJQSA-N -1 0 190.195 0.239 10 0 ACAERM CC[C@H]1OC[C@H](CC(=O)[O-])O1 258861302 573666756 /nfs/dbraw/zinc/66/67/56/573666756.db2.gz SVLNNZFXAWJMLM-FSPLSTOPSA-N -1 0 160.169 0.613 10 0 ACAERM CC1([C@H](O)C(=O)[O-])CCC1 145702287 573666908 /nfs/dbraw/zinc/66/69/08/573666908.db2.gz XKZPLWUVHDERBS-RXMQYKEDSA-N -1 0 144.170 0.622 10 0 ACAERM C[S@@](=O)CC1(CC(=O)[O-])CC1 83828152 573672415 /nfs/dbraw/zinc/67/24/15/573672415.db2.gz XTGFENZRRKRCOV-NSHDSACASA-N -1 0 176.237 0.620 10 0 ACAERM CCCn1nnc(C[C@@H](C)C(=O)[O-])n1 214934118 573672418 /nfs/dbraw/zinc/67/24/18/573672418.db2.gz XEJQMAAUHOSVHP-ZCFIWIBFSA-N -1 0 198.226 0.346 10 0 ACAERM CCC[C@@H]1CNC(=O)N1CC(=O)[O-] 258861876 573669332 /nfs/dbraw/zinc/66/93/32/573669332.db2.gz RFWUCDSJVHCNJW-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM CC(C)[N@H+](C)[C@H](CC(=O)[O-])C(=O)[O-] 258855051 573669597 /nfs/dbraw/zinc/66/95/97/573669597.db2.gz QHFDBSQCKKPJEV-ZCFIWIBFSA-N -1 0 189.211 0.255 10 0 ACAERM CC(=O)O[C@]1(C(=O)[O-])C[C@H]1C 238467200 573669604 /nfs/dbraw/zinc/66/96/04/573669604.db2.gz UGWRYVWMMGAWMQ-CLZZGJSISA-N -1 0 158.153 0.413 10 0 ACAERM Cc1cc(N(C)CC(=O)[O-])cnc1N 107846384 573669688 /nfs/dbraw/zinc/66/96/88/573669688.db2.gz HZWFWDXQFKGLJV-UHFFFAOYSA-N -1 0 195.222 0.493 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCN(C2CC2)C1=O 214930862 573669797 /nfs/dbraw/zinc/66/97/97/573669797.db2.gz RAVMFZQUQVSMSE-LURJTMIESA-N -1 0 198.222 0.360 10 0 ACAERM CCCn1nnc([C@@H](CC)C(=O)[O-])n1 214934343 573669949 /nfs/dbraw/zinc/66/99/49/573669949.db2.gz ZIKYUXWYSWDRIN-ZCFIWIBFSA-N -1 0 198.226 0.661 10 0 ACAERM O=Cc1cc(F)ccc1C(=O)C(=O)[O-] 258075720 573670212 /nfs/dbraw/zinc/67/02/12/573670212.db2.gz MRHLEEDJXXEVIR-UHFFFAOYSA-N -1 0 196.133 0.906 10 0 ACAERM C[C@H]1CCC(=O)O[C@@]1(C)C(=O)[O-] 238475482 573670259 /nfs/dbraw/zinc/67/02/59/573670259.db2.gz BBHRFQTTXHLXEN-YLWLKBPMSA-N -1 0 172.180 0.803 10 0 ACAERM CCn1nnc([C@H](C(=O)[O-])C(C)C)n1 214934460 573670362 /nfs/dbraw/zinc/67/03/62/573670362.db2.gz HYIGZTCPRKLGOM-ZCFIWIBFSA-N -1 0 198.226 0.517 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H](O)[C@@H]1CCOC1 43369991 573673668 /nfs/dbraw/zinc/67/36/68/573673668.db2.gz XFUOYGKMBLYKTE-ZXFLCMHBSA-N -1 0 188.223 0.495 10 0 ACAERM O=C1CCCCN1C1(C(=O)[O-])CC1 83833671 573670407 /nfs/dbraw/zinc/67/04/07/573670407.db2.gz PANLMDLLJRXKOI-UHFFFAOYSA-N -1 0 183.207 0.616 10 0 ACAERM CCCn1nnc([C@@H](C)CC(=O)[O-])n1 214934221 573670467 /nfs/dbraw/zinc/67/04/67/573670467.db2.gz MOHPTHYQISVCJT-LURJTMIESA-N -1 0 198.226 0.661 10 0 ACAERM O=C([O-])C[C@@H]1C=CCC[C@@H]1O 144687559 573670496 /nfs/dbraw/zinc/67/04/96/573670496.db2.gz MWMPUFWWLOORMT-BQBZGAKWSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@H]1CCC(=C(O)C(=O)[O-])C(=O)C1 238475532 573670581 /nfs/dbraw/zinc/67/05/81/573670581.db2.gz RULXHPYTWYTWDL-NTSWFWBYSA-N -1 0 184.191 0.645 10 0 ACAERM O=S(=O)([O-])c1cncc(O)c1 144652654 573670587 /nfs/dbraw/zinc/67/05/87/573670587.db2.gz BFOLXSBXHWLRBF-UHFFFAOYSA-N -1 0 175.165 0.034 10 0 ACAERM C[C@@H](CC(=O)[O-])C(=O)[C@H]1CCOC1 43369434 573670652 /nfs/dbraw/zinc/67/06/52/573670652.db2.gz QMSADNBFHWYZNB-BQBZGAKWSA-N -1 0 186.207 0.703 10 0 ACAERM C[C@H](CC(=O)[O-])C(=O)[C@@H]1CCOC1 43369433 573670827 /nfs/dbraw/zinc/67/08/27/573670827.db2.gz QMSADNBFHWYZNB-RNFRBKRXSA-N -1 0 186.207 0.703 10 0 ACAERM C[C@@H]1c2cncc(C(=O)[O-])c2C[C@H]1O 238467002 573671040 /nfs/dbraw/zinc/67/10/40/573671040.db2.gz LQIFQKLOZOFBNI-MLUIRONXSA-N -1 0 193.202 0.800 10 0 ACAERM O=C([O-])CNC(=O)/C=C\C1CCC1 308411932 573671104 /nfs/dbraw/zinc/67/11/04/573671104.db2.gz OWJUNEWVVVSORQ-PLNGDYQASA-N -1 0 183.207 0.544 10 0 ACAERM O=C([O-])CCC(=O)[C@H]1CCOC1 43368646 573671130 /nfs/dbraw/zinc/67/11/30/573671130.db2.gz SYFWLAICEZYYAY-LURJTMIESA-N -1 0 172.180 0.457 10 0 ACAERM COc1nc(C(=O)[O-])nc2c1CCC2 257845812 573671167 /nfs/dbraw/zinc/67/11/67/573671167.db2.gz NPFVVBNJXOFIIQ-UHFFFAOYSA-N -1 0 194.190 0.672 10 0 ACAERM O=C([O-])CC1(c2cccnc2)COC1 258873131 573671172 /nfs/dbraw/zinc/67/11/72/573671172.db2.gz SDQXKWCTOAYWSD-UHFFFAOYSA-N -1 0 193.202 0.824 10 0 ACAERM O=C([O-])/C=C/NCC1(O)CCCC1 236442317 573671247 /nfs/dbraw/zinc/67/12/47/573671247.db2.gz XGXULNPCXZKKLA-ZZXKWVIFSA-N -1 0 185.223 0.479 10 0 ACAERM C[C@@H](CC(=O)[O-])C(=O)[C@@H]1CCOC1 43369432 573671266 /nfs/dbraw/zinc/67/12/66/573671266.db2.gz QMSADNBFHWYZNB-NKWVEPMBSA-N -1 0 186.207 0.703 10 0 ACAERM CCCCN1CNC(=O)[N-]C1=O 149681176 573671362 /nfs/dbraw/zinc/67/13/62/573671362.db2.gz SJZYLEYLFVJFMD-UHFFFAOYSA-N -1 0 171.200 0.479 10 0 ACAERM CC(C)Cn1nnc([C@@H](C)C(=O)[O-])n1 214934583 573671389 /nfs/dbraw/zinc/67/13/89/573671389.db2.gz HJFLZODUCFBAIO-ZCFIWIBFSA-N -1 0 198.226 0.517 10 0 ACAERM Cc1nc(C(=O)[O-])c2n1CCC[C@@H]2O 258413559 573671446 /nfs/dbraw/zinc/67/14/46/573671446.db2.gz VTSGGQGQCYHULI-LURJTMIESA-N -1 0 196.206 0.717 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](C(=O)NC2CC2)C1 236441711 573671570 /nfs/dbraw/zinc/67/15/70/573671570.db2.gz WRWCKVPTDQZQCY-RQJHMYQMSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@H](CC(=O)[O-])C(=O)c1cnn(C)c1 43369286 573671658 /nfs/dbraw/zinc/67/16/58/573671658.db2.gz MFFCQTQMBWQZTE-ZCFIWIBFSA-N -1 0 196.206 0.714 10 0 ACAERM O=C1NCCCN1C1(C(=O)[O-])CC1 83833678 573671744 /nfs/dbraw/zinc/67/17/44/573671744.db2.gz TWMDVSQBYZZWEU-UHFFFAOYSA-N -1 0 184.195 0.019 10 0 ACAERM CCc1[nH]nc(OC)c1CC(=O)[O-] 258077346 573671784 /nfs/dbraw/zinc/67/17/84/573671784.db2.gz WJMPYCOHTSCCAB-UHFFFAOYSA-N -1 0 184.195 0.608 10 0 ACAERM COC(=O)c1ccn2ncc([O-])c2c1 259617267 573671842 /nfs/dbraw/zinc/67/18/42/573671842.db2.gz NGYCGUCLQCWYAS-UHFFFAOYSA-N -1 0 192.174 0.827 10 0 ACAERM O=C([O-])[C@@H](CO)C1CCC1 258076829 573671853 /nfs/dbraw/zinc/67/18/53/573671853.db2.gz CSQKCVFBZWPPCL-LURJTMIESA-N -1 0 144.170 0.480 10 0 ACAERM C[C@H](C(=O)[O-])N1CCN(C2CC2)C1=O 214930909 573671857 /nfs/dbraw/zinc/67/18/57/573671857.db2.gz RAVMFZQUQVSMSE-ZCFIWIBFSA-N -1 0 198.222 0.360 10 0 ACAERM CC(C)Cn1nnc([C@H](C)C(=O)[O-])n1 214934638 573671865 /nfs/dbraw/zinc/67/18/65/573671865.db2.gz HJFLZODUCFBAIO-LURJTMIESA-N -1 0 198.226 0.517 10 0 ACAERM N#C[C@H](C(=O)C(=O)[O-])c1ccccc1 144633593 573671984 /nfs/dbraw/zinc/67/19/84/573671984.db2.gz COEFSBOQKZKKOD-QMMMGPOBSA-N -1 0 189.170 0.947 10 0 ACAERM C[C@H](C[C@H](O)c1cnn(C)c1)C(=O)[O-] 43370505 573672160 /nfs/dbraw/zinc/67/21/60/573672160.db2.gz IVLZEWGUMONLOS-SVRRBLITSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@H](CC(=O)[C@H]1CCOC1)C(=O)[O-] 43369565 573672185 /nfs/dbraw/zinc/67/21/85/573672185.db2.gz GTQMIXKCPDSHMR-RQJHMYQMSA-N -1 0 186.207 0.703 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCCCO1 236443424 573672287 /nfs/dbraw/zinc/67/22/87/573672287.db2.gz SKLUCWGHNMZESR-ZJELKQJVSA-N -1 0 185.223 0.743 10 0 ACAERM C[C@H]1CCC(=O)O[C@]1(C)C(=O)[O-] 238475541 573672451 /nfs/dbraw/zinc/67/24/51/573672451.db2.gz BBHRFQTTXHLXEN-XNCJUZBTSA-N -1 0 172.180 0.803 10 0 ACAERM C[C@H](CC(=O)c1cnn(C)c1)C(=O)[O-] 43369466 573672467 /nfs/dbraw/zinc/67/24/67/573672467.db2.gz UWAABGWUJGGPDD-ZCFIWIBFSA-N -1 0 196.206 0.714 10 0 ACAERM CC(=O)Nc1ncc(C(=O)[O-])cn1 144677403 573672487 /nfs/dbraw/zinc/67/24/87/573672487.db2.gz XMYMLRFZYLBRCU-UHFFFAOYSA-N -1 0 181.151 0.133 10 0 ACAERM COc1cc(C(=O)[O-])c(=S)[nH]n1 259546636 573672567 /nfs/dbraw/zinc/67/25/67/573672567.db2.gz VTKHLLUOJOHLKM-UHFFFAOYSA-N -1 0 186.192 0.472 10 0 ACAERM C[C@H]1CCC(=O)C(F)=C1[O-] 238475679 573672707 /nfs/dbraw/zinc/67/27/07/573672707.db2.gz JKWXWJIAOXOYIS-UJURSFKZSA-N -1 0 144.145 0.893 10 0 ACAERM O=C([O-])CNC(=O)/C=C/C1CCC1 308411933 573672742 /nfs/dbraw/zinc/67/27/42/573672742.db2.gz OWJUNEWVVVSORQ-SNAWJCMRSA-N -1 0 183.207 0.544 10 0 ACAERM O=C([O-])C[C@H]1C=CCC[C@H]1O 144688148 573672756 /nfs/dbraw/zinc/67/27/56/573672756.db2.gz MWMPUFWWLOORMT-RNFRBKRXSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])Cc1noc([C@@H]2CCOC2)n1 258079094 573672772 /nfs/dbraw/zinc/67/27/72/573672772.db2.gz MDTVFZZFTFPYFM-RXMQYKEDSA-N -1 0 198.178 0.201 10 0 ACAERM COC(=O)[C@@H]1C=C[C@H](C(=O)[O-])C1 144672846 573672792 /nfs/dbraw/zinc/67/27/92/573672792.db2.gz AKGFEMLINHWIRY-NTSWFWBYSA-N -1 0 170.164 0.436 10 0 ACAERM CCOCCN1C=C(C(=O)[O-])CC1=O 258076963 573672929 /nfs/dbraw/zinc/67/29/29/573672929.db2.gz VFAXWTXIYHLSFW-UHFFFAOYSA-N -1 0 199.206 0.224 10 0 ACAERM CCCn1nnc([C@H](C)CC(=O)[O-])n1 214934276 573673033 /nfs/dbraw/zinc/67/30/33/573673033.db2.gz MOHPTHYQISVCJT-ZCFIWIBFSA-N -1 0 198.226 0.661 10 0 ACAERM O=C1OCCCN1C1(C(=O)[O-])CC1 83833677 573673089 /nfs/dbraw/zinc/67/30/89/573673089.db2.gz UCUAZMWUHOYQPP-UHFFFAOYSA-N -1 0 185.179 0.446 10 0 ACAERM C[C@H](C[C@H](O)[C@@H]1CCOC1)C(=O)[O-] 43371051 573673365 /nfs/dbraw/zinc/67/33/65/573673365.db2.gz IYVRIXLRUYKOFV-PRJMDXOYSA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])CN1CCN(C2CCC2)C1=O 214930799 573673432 /nfs/dbraw/zinc/67/34/32/573673432.db2.gz YGWSKYSBAZPPNT-UHFFFAOYSA-N -1 0 198.222 0.361 10 0 ACAERM C/C=C/C(=O)NC1(C(=O)[O-])CC1 83833651 573673481 /nfs/dbraw/zinc/67/34/81/573673481.db2.gz DJRSTWDDQPAMHR-NSCUHMNNSA-N -1 0 169.180 0.296 10 0 ACAERM O=C([O-])/C=C/NCCC1CC1 236442430 573673524 /nfs/dbraw/zinc/67/35/24/573673524.db2.gz YNZVCDUKIUSZLU-GQCTYLIASA-N -1 0 155.197 0.974 10 0 ACAERM O=C([O-])CCC(=O)[C@@H]1CCOC1 43368645 573673532 /nfs/dbraw/zinc/67/35/32/573673532.db2.gz SYFWLAICEZYYAY-ZCFIWIBFSA-N -1 0 172.180 0.457 10 0 ACAERM O=C([O-])[C@H](CO)C1CCC1 258076835 573673760 /nfs/dbraw/zinc/67/37/60/573673760.db2.gz CSQKCVFBZWPPCL-ZCFIWIBFSA-N -1 0 144.170 0.480 10 0 ACAERM C[S@](=O)CC1(CC(=O)[O-])CC1 83828153 573673819 /nfs/dbraw/zinc/67/38/19/573673819.db2.gz XTGFENZRRKRCOV-LLVKDONJSA-N -1 0 176.237 0.620 10 0 ACAERM C[C@@H](CC(=O)c1cnn(C)c1)C(=O)[O-] 43369465 573674017 /nfs/dbraw/zinc/67/40/17/573674017.db2.gz UWAABGWUJGGPDD-LURJTMIESA-N -1 0 196.206 0.714 10 0 ACAERM Cc1nc(C(=O)[O-])c2n1CCC[C@H]2O 258413561 573674038 /nfs/dbraw/zinc/67/40/38/573674038.db2.gz VTSGGQGQCYHULI-ZCFIWIBFSA-N -1 0 196.206 0.717 10 0 ACAERM C[C@@H]1Cc2c(C(=O)[O-])nn(C)c2C1 238468518 573674202 /nfs/dbraw/zinc/67/42/02/573674202.db2.gz OMTYPLVLSYQRIC-RXMQYKEDSA-N -1 0 180.207 0.853 10 0 ACAERM O=C([O-])c1ncn2c(O)cccc12 258076450 573674362 /nfs/dbraw/zinc/67/43/62/573674362.db2.gz CQTPWDNFCHURBC-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM CO[C@@H]1CC[C@@]1(O)C(F)(F)C(=O)[O-] 642833398 573674366 /nfs/dbraw/zinc/67/43/66/573674366.db2.gz GQGOZJQHNDICTH-XINAWCOVSA-N -1 0 196.149 0.246 10 0 ACAERM C[C@H](C[C@@H](O)[C@@H]1CCOC1)C(=O)[O-] 43371054 573674740 /nfs/dbraw/zinc/67/47/40/573674740.db2.gz IYVRIXLRUYKOFV-BWZBUEFSSA-N -1 0 188.223 0.495 10 0 ACAERM Nc1cnc2c(c1C(=O)[O-])CCOC2 259617353 573674793 /nfs/dbraw/zinc/67/47/93/573674793.db2.gz DYWCWHFLCBKRTE-UHFFFAOYSA-N -1 0 194.190 0.435 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H](O)[C@@H]1CCOC1 43369989 573674896 /nfs/dbraw/zinc/67/48/96/573674896.db2.gz XFUOYGKMBLYKTE-BHNWBGBOSA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])/C=C/NCC1(O)CCC1 236442307 573675010 /nfs/dbraw/zinc/67/50/10/573675010.db2.gz JZAINDZLGRDVBK-GORDUTHDSA-N -1 0 171.196 0.089 10 0 ACAERM O=C([O-])C[C@H]1C=CCC[C@@H]1O 144687955 573675127 /nfs/dbraw/zinc/67/51/27/573675127.db2.gz MWMPUFWWLOORMT-RQJHMYQMSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@@H](CC(=O)[O-])C(=O)c1cnn(C)c1 43369285 573675139 /nfs/dbraw/zinc/67/51/39/573675139.db2.gz MFFCQTQMBWQZTE-LURJTMIESA-N -1 0 196.206 0.714 10 0 ACAERM C[C@H](CC(=O)[O-])C(=O)[C@H]1CCOC1 43369435 573675146 /nfs/dbraw/zinc/67/51/46/573675146.db2.gz QMSADNBFHWYZNB-RQJHMYQMSA-N -1 0 186.207 0.703 10 0 ACAERM O=C([O-])Cc1noc([C@H]2CCOC2)n1 258079098 573675242 /nfs/dbraw/zinc/67/52/42/573675242.db2.gz MDTVFZZFTFPYFM-YFKPBYRVSA-N -1 0 198.178 0.201 10 0 ACAERM C[C@H](CC(=O)[C@@H]1CCOC1)C(=O)[O-] 43369563 573675246 /nfs/dbraw/zinc/67/52/46/573675246.db2.gz GTQMIXKCPDSHMR-RNFRBKRXSA-N -1 0 186.207 0.703 10 0 ACAERM O=C([O-])/C=C/NCC1(O)CCCCC1 236442323 573676259 /nfs/dbraw/zinc/67/62/59/573676259.db2.gz CJDWEUNXXLLOOS-QPJJXVBHSA-N -1 0 199.250 0.870 10 0 ACAERM Cn1cc(OC(F)(F)C(=O)[O-])cn1 124859535 573676689 /nfs/dbraw/zinc/67/66/89/573676689.db2.gz ZMTPXGMABGURKS-UHFFFAOYSA-N -1 0 192.121 0.476 10 0 ACAERM O=C([O-])/C=C/NCC1CCOCC1 236442351 573676722 /nfs/dbraw/zinc/67/67/22/573676722.db2.gz QGDWKKMWUQYFHZ-DAFODLJHSA-N -1 0 185.223 0.601 10 0 ACAERM CN1C[C@@H](CCC(=O)[O-])CCC1=O 259548869 573676737 /nfs/dbraw/zinc/67/67/37/573676737.db2.gz CLGSGRGEWMDJMH-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@H]1CNC(=O)CC(C)(C)[C@@H]1C(=O)[O-] 238467736 573676897 /nfs/dbraw/zinc/67/68/97/573676897.db2.gz HPZQSRGZJAOYAL-XPUUQOCRSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H]1CNC(=O)[C@H]1CCC(=O)[O-] 238468410 573677102 /nfs/dbraw/zinc/67/71/02/573677102.db2.gz WBUSGMXYQINREV-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@H]1CNC(=O)[C@@H]1CCC(=O)[O-] 238468220 573677177 /nfs/dbraw/zinc/67/71/77/573677177.db2.gz WBUSGMXYQINREV-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM NOCCc1cc([O-])ccc1C=O 258090314 573677178 /nfs/dbraw/zinc/67/71/78/573677178.db2.gz WRDICXQUETVDEY-UHFFFAOYSA-N -1 0 181.191 0.638 10 0 ACAERM CCc1cnoc1CC(=O)[O-] 257846428 573677267 /nfs/dbraw/zinc/67/72/67/573677267.db2.gz QFCQBUOBXFNMGV-UHFFFAOYSA-N -1 0 155.153 0.864 10 0 ACAERM CC(C)[C@H]1C(=O)N[C@@H]1CC(=O)[O-] 197447385 573677381 /nfs/dbraw/zinc/67/73/81/573677381.db2.gz IJZNNDUSGLONFA-IYSWYEEDSA-N -1 0 171.196 0.232 10 0 ACAERM CC(=O)O[C@@H]1C([O-])=CC(=O)[C@H]1C 238467927 573677515 /nfs/dbraw/zinc/67/75/15/573677515.db2.gz GACFYGTXWYNKOA-VHWMUFPASA-N -1 0 170.164 0.096 10 0 ACAERM C/C=C\C(=O)N1CC[C@H](C)[C@@H]1C(=O)[O-] 308415468 573677572 /nfs/dbraw/zinc/67/75/72/573677572.db2.gz HUUMATLNFODUGK-CVTQSTHBSA-N -1 0 197.234 0.884 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCO[C@H]1C1CC1 236444687 573677581 /nfs/dbraw/zinc/67/75/81/573677581.db2.gz NXRNFOPAHOBGLQ-TZGNRLRUSA-N -1 0 197.234 0.742 10 0 ACAERM Cc1cc(O)c(C(=O)[O-])c(O)c1N 238467423 573677636 /nfs/dbraw/zinc/67/76/36/573677636.db2.gz DRXSRELOIBWJAK-UHFFFAOYSA-N -1 0 183.163 0.687 10 0 ACAERM C/C=C\C(=O)N1CC[C@H](C)[C@H]1C(=O)[O-] 308415469 573678495 /nfs/dbraw/zinc/67/84/95/573678495.db2.gz HUUMATLNFODUGK-NTBPWFARSA-N -1 0 197.234 0.884 10 0 ACAERM C[C@H]1CNC(=O)CC(C)(C)[C@H]1C(=O)[O-] 238467752 573677807 /nfs/dbraw/zinc/67/78/07/573677807.db2.gz HPZQSRGZJAOYAL-POYBYMJQSA-N -1 0 199.250 0.869 10 0 ACAERM [O-]c1cnn([C@@H]2CCCO2)c1 258090796 573677883 /nfs/dbraw/zinc/67/78/83/573677883.db2.gz XGKUUNKNYVMIIC-ZETCQYMHSA-N -1 0 154.169 0.898 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC2)C1 236456965 573677914 /nfs/dbraw/zinc/67/79/14/573677914.db2.gz WRWCKVPTDQZQCY-BQBZGAKWSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@H]1NC(=O)[C@@H](C(=O)[O-])C1(C)C 238468301 573677952 /nfs/dbraw/zinc/67/79/52/573677952.db2.gz CDGDXSOMUBCCSC-UHNVWZDZSA-N -1 0 171.196 0.232 10 0 ACAERM [O-]c1cnn([C@H]2CCCO2)c1 258090792 573678141 /nfs/dbraw/zinc/67/81/41/573678141.db2.gz XGKUUNKNYVMIIC-SSDOTTSWSA-N -1 0 154.169 0.898 10 0 ACAERM CC(C)[C@@H]1C(=O)N[C@@H]1CC(=O)[O-] 197447395 573678162 /nfs/dbraw/zinc/67/81/62/573678162.db2.gz IJZNNDUSGLONFA-VDTYLAMSSA-N -1 0 171.196 0.232 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N1CC1CCC1 83839557 573678300 /nfs/dbraw/zinc/67/83/00/573678300.db2.gz RDBZFXOWLFEPHH-MRVPVSSYSA-N -1 0 197.234 0.862 10 0 ACAERM COC(=O)Cc1[nH]c(C)cc1C(=O)[O-] 259548513 573680089 /nfs/dbraw/zinc/68/00/89/573680089.db2.gz BKBOLYNDPUYRJK-UHFFFAOYSA-N -1 0 197.190 0.737 10 0 ACAERM O=C([O-])[C@@]1(C2CCC2)COCCC1=O 236459040 573680146 /nfs/dbraw/zinc/68/01/46/573680146.db2.gz HVYKMEHFPUXJEU-SNVBAGLBSA-N -1 0 198.218 0.847 10 0 ACAERM C[C@]1(CC(=O)[O-])SC(=N)NC1=O 238469771 573680334 /nfs/dbraw/zinc/68/03/34/573680334.db2.gz KPSRACPLVFPDRW-ZCFIWIBFSA-N -1 0 188.208 0.018 10 0 ACAERM CC(C)N1CCOC[C@@H]1C(=O)[O-] 83875816 573689994 /nfs/dbraw/zinc/68/99/94/573689994.db2.gz QLHHJMGFSBISNE-SSDOTTSWSA-N -1 0 173.212 0.180 10 0 ACAERM Cc1cc(=O)n([C@@H]2CCCC[C@@H]2O)[n-]1 108029347 573680418 /nfs/dbraw/zinc/68/04/18/573680418.db2.gz JXBXICFIRPZKPK-BDAKNGLRSA-N -1 0 196.250 0.898 10 0 ACAERM CN1C[C@H](CCC(=O)[O-])CCC1=O 259548870 573680467 /nfs/dbraw/zinc/68/04/67/573680467.db2.gz CLGSGRGEWMDJMH-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM O=C([O-])/C=C/NCc1ccon1 236444107 573680495 /nfs/dbraw/zinc/68/04/95/573680495.db2.gz GONGXBZTYAWWRJ-HNQUOIGGSA-N -1 0 168.152 0.363 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1NN1CCCCC1 236454911 573681059 /nfs/dbraw/zinc/68/10/59/573681059.db2.gz QSKIWSKJBZSNFA-DTWKUNHWSA-N -1 0 198.266 0.840 10 0 ACAERM O=C([O-])[C@@H]1COCCSC1 258080449 573681064 /nfs/dbraw/zinc/68/10/64/573681064.db2.gz VNUVJJBAKQWCPY-RXMQYKEDSA-N -1 0 162.210 0.451 10 0 ACAERM C[C@]1(CC(=O)[O-])SCC[S@@]1=O 238469796 573681220 /nfs/dbraw/zinc/68/12/20/573681220.db2.gz KOZIIABVUODHEL-KGFZYKRKSA-N -1 0 194.277 0.673 10 0 ACAERM O=C([O-])/C=C/NCc1cncs1 236444132 573681254 /nfs/dbraw/zinc/68/12/54/573681254.db2.gz YKSVAKZNVAUJKR-OWOJBTEDSA-N -1 0 184.220 0.831 10 0 ACAERM O=C([O-])Cc1cn2c(n1)[C@H](O)CCC2 257847188 573681312 /nfs/dbraw/zinc/68/13/12/573681312.db2.gz NVXADQCHPBOWBZ-SSDOTTSWSA-N -1 0 196.206 0.337 10 0 ACAERM O=C([O-])/C=C/SCCCO 86897208 573684144 /nfs/dbraw/zinc/68/41/44/573684144.db2.gz SLJAEKZPMUDEBZ-GORDUTHDSA-N -1 0 162.210 0.700 10 0 ACAERM Cc1noc(NC(=O)C(=O)[O-])c1C 83853013 573685307 /nfs/dbraw/zinc/68/53/07/573685307.db2.gz LVKMWZNKJVRQNC-UHFFFAOYSA-N -1 0 184.151 0.315 10 0 ACAERM O=C([O-])/C=C/SC1COC1 86897350 573683281 /nfs/dbraw/zinc/68/32/81/573683281.db2.gz AJSQHZJAQDZAPX-OWOJBTEDSA-N -1 0 160.194 0.717 10 0 ACAERM Cc1nnc(S/C=C/C(=O)[O-])n1C 86897115 573683301 /nfs/dbraw/zinc/68/33/01/573683301.db2.gz WIPRTAVGPQQEHY-ONEGZZNKSA-N -1 0 199.235 0.814 10 0 ACAERM Nc1n[nH]c(S/C=C/C(=O)[O-])n1 86896859 573683349 /nfs/dbraw/zinc/68/33/49/573683349.db2.gz GDYNJBYSGJKUFZ-OWOJBTEDSA-N -1 0 186.196 0.077 10 0 ACAERM Cc1cc(=O)n([C@H]2CCCC[C@@H]2O)[n-]1 108029350 573683622 /nfs/dbraw/zinc/68/36/22/573683622.db2.gz JXBXICFIRPZKPK-IUCAKERBSA-N -1 0 196.250 0.898 10 0 ACAERM Cc1cnc(=O)[nH]c1N[C@@H](C)C(=O)[O-] 238470398 573683625 /nfs/dbraw/zinc/68/36/25/573683625.db2.gz XDRDVOPURMYMRX-YFKPBYRVSA-N -1 0 197.194 0.376 10 0 ACAERM C[C@H](O)C[C@H]1CC[C@H](CC(=O)[O-])O1 393549685 573683969 /nfs/dbraw/zinc/68/39/69/573683969.db2.gz NVSCLYAJIXMTPR-XLPZGREQSA-N -1 0 188.223 0.780 10 0 ACAERM Cn1cnnc1S/C=C/C(=O)[O-] 86896603 573684052 /nfs/dbraw/zinc/68/40/52/573684052.db2.gz LFKCPVOSOULSHF-NSCUHMNNSA-N -1 0 185.208 0.506 10 0 ACAERM C[C@H]1NC(=O)[C@]1(C)CCC(=O)[O-] 238470038 573684606 /nfs/dbraw/zinc/68/46/06/573684606.db2.gz HPIQDPQLTWYQNG-SVGQVSJJSA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])C[S@@](=O)CC1CCC1 83841816 573684620 /nfs/dbraw/zinc/68/46/20/573684620.db2.gz LNKBVFQLKNIVIO-LLVKDONJSA-N -1 0 176.237 0.620 10 0 ACAERM C[C@@H]1NC(=O)[C@H](C(=O)[O-])C1(C)C 238477967 573684693 /nfs/dbraw/zinc/68/46/93/573684693.db2.gz CDGDXSOMUBCCSC-CRCLSJGQSA-N -1 0 171.196 0.232 10 0 ACAERM C/C(=C/C(=O)[O-])Cn1cncn1 215619004 573684788 /nfs/dbraw/zinc/68/47/88/573684788.db2.gz OSBLJRHEGIFKBT-KXFIGUGUSA-N -1 0 167.168 0.309 10 0 ACAERM Cc1[nH]c(=O)c2c(C)n(C)[n-]c1-2 238470150 573684791 /nfs/dbraw/zinc/68/47/91/573684791.db2.gz ATBGEUVGKUSGAG-SCSAIBSYSA-N -1 0 165.196 0.533 10 0 ACAERM O=C([O-])CCc1ccnn1C1COC1 257846555 573684851 /nfs/dbraw/zinc/68/48/51/573684851.db2.gz NTBWXFRHEMEQCR-UHFFFAOYSA-N -1 0 196.206 0.472 10 0 ACAERM CN(C=O)[C@]1(CCC(=O)[O-])C=CN=C1 238304692 573684982 /nfs/dbraw/zinc/68/49/82/573684982.db2.gz LNTITKCIDSONJA-SECBINFHSA-N -1 0 196.206 0.276 10 0 ACAERM COc1ccc(OCC(=O)[O-])cn1 214946787 573685317 /nfs/dbraw/zinc/68/53/17/573685317.db2.gz BESKWFYRZQHKGD-UHFFFAOYSA-N -1 0 183.163 0.554 10 0 ACAERM C[C@@]1(C(=O)[O-])C(=O)Nc2ccccc21 238478936 573687256 /nfs/dbraw/zinc/68/72/56/573687256.db2.gz MNFURLQZWKRZRT-JTQLQIEISA-N -1 0 191.186 0.981 10 0 ACAERM Cc1cc(C(=O)C(=O)[O-])ccc1N 238485500 573686836 /nfs/dbraw/zinc/68/68/36/573686836.db2.gz QNZYMFOKCNVHIK-UHFFFAOYSA-N -1 0 179.175 0.845 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@@]2(CCOC2)C1 86903751 573686839 /nfs/dbraw/zinc/68/68/39/573686839.db2.gz SGUJPGPYNBCHBO-APPZFPTMSA-N -1 0 186.207 0.657 10 0 ACAERM O=C([O-])C[S@](=O)CC1CCC1 83841815 573687040 /nfs/dbraw/zinc/68/70/40/573687040.db2.gz LNKBVFQLKNIVIO-NSHDSACASA-N -1 0 176.237 0.620 10 0 ACAERM C[C@]1(CO)CCC(=O)[C@H]1CC(=O)[O-] 238479135 573687043 /nfs/dbraw/zinc/68/70/43/573687043.db2.gz OUQCBPSIOJJZNV-HZGVNTEJSA-N -1 0 186.207 0.439 10 0 ACAERM C/C=C(/NC(=O)C(F)(F)F)C(=O)[O-] 237987052 573687124 /nfs/dbraw/zinc/68/71/24/573687124.db2.gz VPYALIZPZSHZQM-NSCUHMNNSA-N -1 0 197.112 0.653 10 0 ACAERM O=C([O-])[C@H]1CCO[C@]2(CCOC2)C1 86903760 573689371 /nfs/dbraw/zinc/68/93/71/573689371.db2.gz SGUJPGPYNBCHBO-IONNQARKSA-N -1 0 186.207 0.657 10 0 ACAERM C[C@H](O)[C@@]1(C(=O)[O-])C[C@@H]1C 238479568 573687964 /nfs/dbraw/zinc/68/79/64/573687964.db2.gz UFMMAXSAJNWRCQ-KZLJYQGOSA-N -1 0 144.170 0.478 10 0 ACAERM O=C([O-])[C@H]1CCO[C@@]2(CCOC2)C1 86903757 573688043 /nfs/dbraw/zinc/68/80/43/573688043.db2.gz SGUJPGPYNBCHBO-CBAPKCEASA-N -1 0 186.207 0.657 10 0 ACAERM C[C@@H]1NC(=O)[C@]1(C)CCC(=O)[O-] 238478625 573688052 /nfs/dbraw/zinc/68/80/52/573688052.db2.gz HPIQDPQLTWYQNG-YLWLKBPMSA-N -1 0 171.196 0.376 10 0 ACAERM C/C(=C/C(=O)[O-])CN1C(=O)CCC1=O 215620236 573688068 /nfs/dbraw/zinc/68/80/68/573688068.db2.gz KWEOQMXDXBJCTL-XQRVVYSFSA-N -1 0 197.190 0.166 10 0 ACAERM C[C@H]1CC[C@@H](C(=O)[O-])C(=O)O1 238479103 573688195 /nfs/dbraw/zinc/68/81/95/573688195.db2.gz GKOJVCKCKOJUMC-WHFBIAKZSA-N -1 0 158.153 0.413 10 0 ACAERM CC(C)CN1CC[C@@H](CC(=O)[O-])C1=O 258085294 573688269 /nfs/dbraw/zinc/68/82/69/573688269.db2.gz MSOBXRMGYWBMLT-QMMMGPOBSA-N -1 0 199.250 0.966 10 0 ACAERM COCc1ccc(C(=O)[O-])c(OC)n1 214950867 573688416 /nfs/dbraw/zinc/68/84/16/573688416.db2.gz UWVMBLNUJSQTNG-UHFFFAOYSA-N -1 0 197.190 0.935 10 0 ACAERM Cc1nccc([C@@H]2C[C@H]2C(=O)[O-])n1 124884895 573688515 /nfs/dbraw/zinc/68/85/15/573688515.db2.gz AOHCKPLWFKGCDK-RNFRBKRXSA-N -1 0 178.191 0.973 10 0 ACAERM C/C=C/CN1CCOC[C@@H]1C(=O)[O-] 83875781 573688733 /nfs/dbraw/zinc/68/87/33/573688733.db2.gz VNZOUUKTTQGAMU-UFUPEUMYSA-N -1 0 185.223 0.348 10 0 ACAERM O=C([O-])c1cn(CCF)ccc1=O 236473563 573688774 /nfs/dbraw/zinc/68/87/74/573688774.db2.gz UTEZIBVAZOMAOF-UHFFFAOYSA-N -1 0 185.154 0.516 10 0 ACAERM C[C@@]1(C(=O)[O-])CC[C@H](CO)O1 238479371 573688894 /nfs/dbraw/zinc/68/88/94/573688894.db2.gz BYOIXYLXQOLRPB-VDTYLAMSSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@]2(CCOC2)C1 86903754 573689238 /nfs/dbraw/zinc/68/92/38/573689238.db2.gz SGUJPGPYNBCHBO-VXNVDRBHSA-N -1 0 186.207 0.657 10 0 ACAERM Cc1cc(O)c([C@H](O)C(=O)[O-])cc1O 258093588 573689712 /nfs/dbraw/zinc/68/97/12/573689712.db2.gz OFPKOSJTPXANGS-QMMMGPOBSA-N -1 0 198.174 0.524 10 0 ACAERM CCC1C(=O)N(C)N=C1[O-] 258880592 573689773 /nfs/dbraw/zinc/68/97/73/573689773.db2.gz SMWKDRHHMZBDNN-UHFFFAOYSA-N -1 0 142.158 0.394 10 0 ACAERM O=C([O-])[C@]1(OCCO)CC[C@H]2C[C@H]21 393549321 573689778 /nfs/dbraw/zinc/68/97/78/573689778.db2.gz ABSMMBHKMMAWJW-OOZYFLPDSA-N -1 0 186.207 0.249 10 0 ACAERM CC(C)c1cnc([C@@H](N)C(=O)[O-])nc1 258085003 573689813 /nfs/dbraw/zinc/68/98/13/573689813.db2.gz MPEVBYQMHWANMW-SSDOTTSWSA-N -1 0 195.222 0.684 10 0 ACAERM Cc1nccc([C@H]2C[C@H]2C(=O)[O-])n1 124885141 573689905 /nfs/dbraw/zinc/68/99/05/573689905.db2.gz AOHCKPLWFKGCDK-NKWVEPMBSA-N -1 0 178.191 0.973 10 0 ACAERM COc1ccc(O)c(C(=O)[O-])c1CO 258085056 573690130 /nfs/dbraw/zinc/69/01/30/573690130.db2.gz MQJYZTUIXZZADV-UHFFFAOYSA-N -1 0 198.174 0.591 10 0 ACAERM O=C([O-])/C=C/NC1(CO)CCCCC1 236481873 573689983 /nfs/dbraw/zinc/68/99/83/573689983.db2.gz DIRWDDARXYGFLE-QPJJXVBHSA-N -1 0 199.250 0.870 10 0 ACAERM C[C@@]1(C(=O)[O-])CC[C@@H](CO)O1 238479087 573689989 /nfs/dbraw/zinc/68/99/89/573689989.db2.gz BYOIXYLXQOLRPB-FSPLSTOPSA-N -1 0 160.169 0.001 10 0 ACAERM Cc1nccc([C@@H]2C[C@@H]2C(=O)[O-])n1 124884512 573690280 /nfs/dbraw/zinc/69/02/80/573690280.db2.gz AOHCKPLWFKGCDK-RQJHMYQMSA-N -1 0 178.191 0.973 10 0 ACAERM Cc1cc(O)c([C@@H](O)C(=O)[O-])cc1O 258093585 573690480 /nfs/dbraw/zinc/69/04/80/573690480.db2.gz OFPKOSJTPXANGS-MRVPVSSYSA-N -1 0 198.174 0.524 10 0 ACAERM Cc1nccc(-c2noc(=O)[n-]2)n1 124887435 573690487 /nfs/dbraw/zinc/69/04/87/573690487.db2.gz JALPAOYFGBVNJD-UHFFFAOYSA-N -1 0 178.151 0.128 10 0 ACAERM C[C@@H]1CC=C([C@@H](NC=O)C(=O)[O-])CC1 238479840 573691183 /nfs/dbraw/zinc/69/11/83/573691183.db2.gz LSAQLMFSQHBTJL-VXNVDRBHSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@@H](Cc1ccnn1CCO)C(=O)[O-] 257847017 573691207 /nfs/dbraw/zinc/69/12/07/573691207.db2.gz LRUKEEGZQAPEKZ-ZETCQYMHSA-N -1 0 198.222 0.139 10 0 ACAERM CCc1c[nH]c([C@@H](NC)C(=O)[O-])n1 259161957 573691240 /nfs/dbraw/zinc/69/12/40/573691240.db2.gz UNGRUERNHNLESY-ZCFIWIBFSA-N -1 0 183.211 0.317 10 0 ACAERM C[C@@]1(C(=O)[O-])CSC(=O)N1 238479789 573691440 /nfs/dbraw/zinc/69/14/40/573691440.db2.gz OZYSNRXXQSDGDX-YFKPBYRVSA-N -1 0 161.182 0.286 10 0 ACAERM C[C@H]1CC[C@@H](C)C(=O)C1=C(O)C(=O)[O-] 238479832 573691556 /nfs/dbraw/zinc/69/15/56/573691556.db2.gz CWQHIIXZOJNMBY-RRKCRQDMSA-N -1 0 198.218 0.891 10 0 ACAERM Nc1cc(F)ccc1[C@@H](O)CC(=O)[O-] 257846991 573691641 /nfs/dbraw/zinc/69/16/41/573691641.db2.gz LRKPSNNUTBHEPM-QMMMGPOBSA-N -1 0 199.181 0.916 10 0 ACAERM Nc1cc(F)ccc1[C@H](O)CC(=O)[O-] 257846990 573692931 /nfs/dbraw/zinc/69/29/31/573692931.db2.gz LRKPSNNUTBHEPM-MRVPVSSYSA-N -1 0 199.181 0.916 10 0 ACAERM CCCN1C[C@@H]2[C@H](C(=O)[O-])[C@@H]2C1=O 259162304 573692552 /nfs/dbraw/zinc/69/25/52/573692552.db2.gz HMQMMMABMOOUNO-XVMARJQXSA-N -1 0 183.207 0.185 10 0 ACAERM C[C@]1(C(=O)[O-])C=CC[C@H](O)C1 238479902 573692643 /nfs/dbraw/zinc/69/26/43/573692643.db2.gz MAATYLLQYHKIIN-XPUUQOCRSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@@]1(C(=O)[O-])C[C@@H](O)CCO1 238479917 573692663 /nfs/dbraw/zinc/69/26/63/573692663.db2.gz BAWLMASEIGMEPM-FSPLSTOPSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])[C@]1(OCCO)CC[C@@H]2C[C@@H]21 393549319 573692695 /nfs/dbraw/zinc/69/26/95/573692695.db2.gz ABSMMBHKMMAWJW-FJXKBIBVSA-N -1 0 186.207 0.249 10 0 ACAERM CC(C)C[C@@H]1COC(C(=O)[O-])=N1 258414613 573692708 /nfs/dbraw/zinc/69/27/08/573692708.db2.gz ZVGQFNUQKQSZDN-ZCFIWIBFSA-N -1 0 171.196 0.914 10 0 ACAERM C[C@]1(C(=O)[O-])C(=O)N[C@H]2CCCC[C@@H]21 238481548 573694011 /nfs/dbraw/zinc/69/40/11/573694011.db2.gz KMGUMPBPYYIFLQ-MHYGZLNHSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@]1(C(=O)[O-])C(=O)N2CCCC[C@@H]21 238481527 573693821 /nfs/dbraw/zinc/69/38/21/573693821.db2.gz VVXZMMWEEQPODV-HZGVNTEJSA-N -1 0 183.207 0.472 10 0 ACAERM C/C(=C/C(=O)[O-])CN1CCC(=O)CC1 215640143 573693836 /nfs/dbraw/zinc/69/38/36/573693836.db2.gz SXVWYNSKGFECRO-VURMDHGXSA-N -1 0 197.234 0.682 10 0 ACAERM CCc1ccnc([C@H](NC)C(=O)[O-])n1 259170636 573694007 /nfs/dbraw/zinc/69/40/07/573694007.db2.gz UBVSQRCLLJTBOQ-ZETCQYMHSA-N -1 0 195.222 0.384 10 0 ACAERM C[C@H](Cc1ccnn1CCO)C(=O)[O-] 257847015 573694206 /nfs/dbraw/zinc/69/42/06/573694206.db2.gz LRUKEEGZQAPEKZ-SSDOTTSWSA-N -1 0 198.222 0.139 10 0 ACAERM COC(=O)c1cc(C)[nH]c1CC(=O)[O-] 259556693 573694228 /nfs/dbraw/zinc/69/42/28/573694228.db2.gz CACNSEMGLGDKDJ-UHFFFAOYSA-N -1 0 197.190 0.737 10 0 ACAERM COCc1cnc(C(=O)[O-])n1C 258086140 573695162 /nfs/dbraw/zinc/69/51/62/573695162.db2.gz HRYRDLACUFWYHH-UHFFFAOYSA-N -1 0 170.168 0.265 10 0 ACAERM O=C([O-])CC[C@@H]1COC=N1 258086728 573695306 /nfs/dbraw/zinc/69/53/06/573695306.db2.gz IHAZNXAIKSIIRG-RXMQYKEDSA-N -1 0 143.142 0.278 10 0 ACAERM O=C([O-])c1cc(C[C@H]2CCOC2)on1 258415174 573695395 /nfs/dbraw/zinc/69/53/95/573695395.db2.gz DKVQRAQBEVCSKO-ZCFIWIBFSA-N -1 0 197.190 0.952 10 0 ACAERM O=C(NCCO)c1cccc([S-])c1 236500270 573695473 /nfs/dbraw/zinc/69/54/73/573695473.db2.gz IVAKZVYOQKGLGQ-UHFFFAOYSA-N -1 0 197.259 0.697 10 0 ACAERM O=C([O-])C(=O)c1ccc(F)c(CO)c1 258088138 573695534 /nfs/dbraw/zinc/69/55/34/573695534.db2.gz NUEODBPZFSYZNM-UHFFFAOYSA-N -1 0 198.149 0.585 10 0 ACAERM O=C([O-])C1=NO[C@H]2OCCC[C@@H]12 258086595 573695543 /nfs/dbraw/zinc/69/55/43/573695543.db2.gz WKDGXAIDYPJDMA-MHTLYPKNSA-N -1 0 171.152 0.210 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2CC(=O)[C@H]21 166027094 573695581 /nfs/dbraw/zinc/69/55/81/573695581.db2.gz YVUNGMRDHUNPJE-WYDQCIBASA-N -1 0 154.165 0.686 10 0 ACAERM O=C([O-])C1=NO[C@@H]2OCCC[C@H]12 258086591 573695794 /nfs/dbraw/zinc/69/57/94/573695794.db2.gz WKDGXAIDYPJDMA-FBCQKBJTSA-N -1 0 171.152 0.210 10 0 ACAERM CCn1ncc(CC(=O)[O-])c1OC 258086229 573695859 /nfs/dbraw/zinc/69/58/59/573695859.db2.gz UHRGVVOSSTXMNQ-UHFFFAOYSA-N -1 0 184.195 0.539 10 0 ACAERM C/C(=C/C(=O)[O-])CN1CCOC[C@H]1C 215671300 573695862 /nfs/dbraw/zinc/69/58/62/573695862.db2.gz DWAFHCAENHPZFU-BZJXQOFCSA-N -1 0 199.250 0.738 10 0 ACAERM CN1CC[C@H](CC(=O)[O-])OC1=S 258099844 573700737 /nfs/dbraw/zinc/70/07/37/573700737.db2.gz XSGDJQNGOCJEKK-RXMQYKEDSA-N -1 0 189.236 0.467 10 0 ACAERM C[C@@]1(C(=O)[O-])OC(=O)[C@]1(C)Cl 238482207 573699371 /nfs/dbraw/zinc/69/93/71/573699371.db2.gz AMHBNHBXAVOAML-WDSKDSINSA-N -1 0 178.571 0.384 10 0 ACAERM CCCN1C(=O)C[C@H](CC(=O)[O-])C1=O 257848928 573699763 /nfs/dbraw/zinc/69/97/63/573699763.db2.gz DMKPTEOTCFLDAZ-ZCFIWIBFSA-N -1 0 199.206 0.246 10 0 ACAERM CN1CC[C@@H](CC(=O)[O-])OC1=S 258099845 573699835 /nfs/dbraw/zinc/69/98/35/573699835.db2.gz XSGDJQNGOCJEKK-YFKPBYRVSA-N -1 0 189.236 0.467 10 0 ACAERM COCc1cn(C)c(C(=O)[O-])n1 258088858 573699903 /nfs/dbraw/zinc/69/99/03/573699903.db2.gz HVJSEWSEQCPWGL-UHFFFAOYSA-N -1 0 170.168 0.265 10 0 ACAERM O=C([O-])[C@@H]1CCOCC[C@H]1CO 259169720 573699930 /nfs/dbraw/zinc/69/99/30/573699930.db2.gz HUZHMTRKFUWMKE-NKWVEPMBSA-N -1 0 174.196 0.106 10 0 ACAERM C[C@H](O)[C@H](C)/C=C/C(=O)[O-] 238483073 573699939 /nfs/dbraw/zinc/69/99/39/573699939.db2.gz RYNHARGJLCFBSO-ZRKSVAJOSA-N -1 0 144.170 0.644 10 0 ACAERM CC1=CC(=O)O[C@H]1[C@@H](C)C(=O)[O-] 238482229 573700195 /nfs/dbraw/zinc/70/01/95/573700195.db2.gz XOJQZWJVIWWZFZ-IYSWYEEDSA-N -1 0 170.164 0.579 10 0 ACAERM C[C@]1(Cl)C(=O)O[C@]1(C)C(=O)[O-] 238482225 573700279 /nfs/dbraw/zinc/70/02/79/573700279.db2.gz AMHBNHBXAVOAML-NTSWFWBYSA-N -1 0 178.571 0.384 10 0 ACAERM C[C@]1(C(=O)[O-])[C@@H]2CCC[C@H]1OC2=O 238482160 573700390 /nfs/dbraw/zinc/70/03/90/573700390.db2.gz KXWYZHSEPKWCLX-KCRUCZTKSA-N -1 0 184.191 0.803 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](C2CCC2)O1 257848286 573700657 /nfs/dbraw/zinc/70/06/57/573700657.db2.gz ARYOQDNMVUHHSM-XPUUQOCRSA-N -1 0 172.180 0.613 10 0 ACAERM CCCN1C(=O)C[C@@H](CC(=O)[O-])C1=O 257848926 573701264 /nfs/dbraw/zinc/70/12/64/573701264.db2.gz DMKPTEOTCFLDAZ-LURJTMIESA-N -1 0 199.206 0.246 10 0 ACAERM Cn1nc(C(=O)[O-])cc1[C@H]1CCOC1 257848919 573701741 /nfs/dbraw/zinc/70/17/41/573701741.db2.gz DMGLLQLKAQOCPB-LURJTMIESA-N -1 0 196.206 0.622 10 0 ACAERM C[C@@H](Cc1ccn(C)c(=O)c1)C(=O)[O-] 257848042 573701784 /nfs/dbraw/zinc/70/17/84/573701784.db2.gz OCJBGBZMGAAKIG-ZETCQYMHSA-N -1 0 195.218 0.649 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](C2CCC2)O1 257848283 573701829 /nfs/dbraw/zinc/70/18/29/573701829.db2.gz ARYOQDNMVUHHSM-HTRCEHHLSA-N -1 0 172.180 0.613 10 0 ACAERM O=C([O-])[C@@H]1CCOCC[C@@H]1CO 259169721 573701892 /nfs/dbraw/zinc/70/18/92/573701892.db2.gz HUZHMTRKFUWMKE-RNFRBKRXSA-N -1 0 174.196 0.106 10 0 ACAERM S=c1[n-]nnn1-c1ccccn1 75835171 573702218 /nfs/dbraw/zinc/70/22/18/573702218.db2.gz QBPQXNXSMCJFLL-UHFFFAOYSA-N -1 0 179.208 0.346 10 0 ACAERM CSc1nc(C(=O)[O-])c[nH]1 108239215 573703358 /nfs/dbraw/zinc/70/33/58/573703358.db2.gz LQYRZQYTFLRPKL-UHFFFAOYSA-N -1 0 158.182 0.830 10 0 ACAERM Cc1nnoc1C(=O)[O-] 108263613 573704923 /nfs/dbraw/zinc/70/49/23/573704923.db2.gz CLIZOUKKYIGODI-UHFFFAOYSA-N -1 0 128.087 0.076 10 0 ACAERM O=C([O-])c1nc(O)co1 108263625 573705391 /nfs/dbraw/zinc/70/53/91/573705391.db2.gz ZKZUAKRRMSBPLP-UHFFFAOYSA-N -1 0 129.071 0.078 10 0 ACAERM CC(=O)Nc1nc(C)c(CC(=O)[O-])o1 108255891 573704408 /nfs/dbraw/zinc/70/44/08/573704408.db2.gz DTEMQXOGWSTFLY-UHFFFAOYSA-N -1 0 198.178 0.569 10 0 ACAERM C[C@@H]1C[C@](NC=O)(C(=O)[O-])CS1 86937498 573704510 /nfs/dbraw/zinc/70/45/10/573704510.db2.gz FCVKDBMKGXJRNG-IYSWYEEDSA-N -1 0 189.236 0.081 10 0 ACAERM Cc1ncc(O)c(C=O)c1CO 238483622 573704999 /nfs/dbraw/zinc/70/49/99/573704999.db2.gz KZKVOIHATXEAJE-UHFFFAOYSA-N -1 0 167.164 0.400 10 0 ACAERM Cn1cc(/C=C(\F)C(=O)[O-])cn1 211824422 573705044 /nfs/dbraw/zinc/70/50/44/573705044.db2.gz QCBPMMDGNBZITE-KXFIGUGUSA-N -1 0 170.143 0.815 10 0 ACAERM Cc1nc(N)oc1CC(=O)[O-] 108253590 573705056 /nfs/dbraw/zinc/70/50/56/573705056.db2.gz MHPQJFPQDHZVPF-UHFFFAOYSA-N -1 0 156.141 0.192 10 0 ACAERM Nc1nc(CCC(=O)[O-])co1 108253586 573705092 /nfs/dbraw/zinc/70/50/92/573705092.db2.gz NMPQRDBTMHFGBN-UHFFFAOYSA-N -1 0 156.141 0.274 10 0 ACAERM C[C@@H](C(=O)[O-])C1OCCO1 108263935 573705165 /nfs/dbraw/zinc/70/51/65/573705165.db2.gz DRNPUGNSVSWZMP-BYPYZUCNSA-N -1 0 146.142 0.080 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](c2ccncc2)O1 257849180 573705184 /nfs/dbraw/zinc/70/51/84/573705184.db2.gz AWNXKTAIRZWFHX-CBAPKCEASA-N -1 0 195.174 0.580 10 0 ACAERM COc1c(CON)ccc(F)c1O 258100979 573705186 /nfs/dbraw/zinc/70/51/86/573705186.db2.gz OUEZCMDYZDRBJN-UHFFFAOYSA-N -1 0 187.170 0.930 10 0 ACAERM O=c1cc([O-])[nH]c(SC[C@@H]2CO2)n1 642833317 573705593 /nfs/dbraw/zinc/70/55/93/573705593.db2.gz DQULOBFSRCFFOX-BYPYZUCNSA-N -1 0 199.211 0.348 10 0 ACAERM O=C([O-])[C@H]1Cc2cc[nH]c2C1 108263997 573705689 /nfs/dbraw/zinc/70/56/89/573705689.db2.gz BUZLSOMMLFDNIF-LURJTMIESA-N -1 0 151.165 0.814 10 0 ACAERM O=C([O-])c1cnc2c[nH][nH]c1-2 108263984 573705658 /nfs/dbraw/zinc/70/56/58/573705658.db2.gz BZEYCHQSZCKZNH-UHFFFAOYSA-N -1 0 151.125 0.589 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCCCC[C@@H]1O 236544697 573708755 /nfs/dbraw/zinc/70/87/55/573708755.db2.gz SFVJAKARVXOUFU-BXELRRQVSA-N -1 0 199.250 0.868 10 0 ACAERM O=C([O-])c1ccc(CNO)nc1 236533085 573707995 /nfs/dbraw/zinc/70/79/95/573707995.db2.gz KCPIWNQPCDNMBY-UHFFFAOYSA-N -1 0 168.152 0.259 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](c2ccncc2)O1 257849178 573707300 /nfs/dbraw/zinc/70/73/00/573707300.db2.gz AWNXKTAIRZWFHX-APPZFPTMSA-N -1 0 195.174 0.580 10 0 ACAERM C[C@H]1C[C@](NC=O)(C(=O)[O-])CS1 86937499 573707302 /nfs/dbraw/zinc/70/73/02/573707302.db2.gz FCVKDBMKGXJRNG-CAHLUQPWSA-N -1 0 189.236 0.081 10 0 ACAERM O=S(=O)([O-])[C@H](O)[C@@H]1CC=CCC1 236539376 573707340 /nfs/dbraw/zinc/70/73/40/573707340.db2.gz BGHWSYZLRXTAOQ-RQJHMYQMSA-N -1 0 192.236 0.549 10 0 ACAERM O=C([O-])CO[C@H]1CCCO1 108263941 573707457 /nfs/dbraw/zinc/70/74/57/573707457.db2.gz BPERDAWJJXGQRY-LURJTMIESA-N -1 0 146.142 0.224 10 0 ACAERM O=S(=O)([O-])[C@]1(O)CCCSC1 236539431 573707715 /nfs/dbraw/zinc/70/77/15/573707715.db2.gz QPDMSAKTNAMXOO-RXMQYKEDSA-N -1 0 198.265 0.090 10 0 ACAERM O=S(=O)([O-])[C@H](O)[C@H]1CC=CCC1 236544044 573707755 /nfs/dbraw/zinc/70/77/55/573707755.db2.gz BGHWSYZLRXTAOQ-BQBZGAKWSA-N -1 0 192.236 0.549 10 0 ACAERM O=C([O-])c1cccc(CNO)c1 236533257 573707878 /nfs/dbraw/zinc/70/78/78/573707878.db2.gz LSIUZMCKBHLCCZ-UHFFFAOYSA-N -1 0 167.164 0.864 10 0 ACAERM Cc1cc(C(=O)[O-])nc2ncnn12 108266174 573708131 /nfs/dbraw/zinc/70/81/31/573708131.db2.gz BDROLZOIVWPTKH-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CC1(C)C=CC(=O)O[C@H]1C(=O)[O-] 223299590 573708163 /nfs/dbraw/zinc/70/81/63/573708163.db2.gz WLVOEANONNOJGP-LURJTMIESA-N -1 0 170.164 0.579 10 0 ACAERM CN1Cc2cc(C(=O)[O-])oc2C1 108265002 573708248 /nfs/dbraw/zinc/70/82/48/573708248.db2.gz GOIYURYGAUYSHL-UHFFFAOYSA-N -1 0 167.164 0.923 10 0 ACAERM O=C([O-])c1cc2c(o1)C(=O)CCO2 108266926 573708321 /nfs/dbraw/zinc/70/83/21/573708321.db2.gz XVXZJCGOQZXZRI-UHFFFAOYSA-N -1 0 182.131 0.943 10 0 ACAERM C[C@H](C(=O)[O-])n1cc[nH]c1=O 108264475 573708373 /nfs/dbraw/zinc/70/83/73/573708373.db2.gz VJCDUNSIZSUELH-SCSAIBSYSA-N -1 0 156.141 0.234 10 0 ACAERM Cc1[nH]c(=O)n(CC(=O)[O-])c1C 108265434 573708484 /nfs/dbraw/zinc/70/84/84/573708484.db2.gz FFBSDSIXIQOFRQ-UHFFFAOYSA-N -1 0 170.168 0.290 10 0 ACAERM C[C@@]1(C2CC2)CC(=O)N(CC(=O)[O-])O1 257850125 573708510 /nfs/dbraw/zinc/70/85/10/573708510.db2.gz MMVYYCCGTLPYGI-VIFPVBQESA-N -1 0 199.206 0.404 10 0 ACAERM Cc1coc2cnc(C(=O)[O-])n12 108264917 573708531 /nfs/dbraw/zinc/70/85/31/573708531.db2.gz ZCAJICCOVIZWNE-UHFFFAOYSA-N -1 0 166.136 0.934 10 0 ACAERM C[C@H]1C[C@](O)(C(=O)[O-])CS1 86940593 573708568 /nfs/dbraw/zinc/70/85/68/573708568.db2.gz SUHCGTKRINZMAF-UJURSFKZSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])c1onc2c1CCO2 108264318 573708590 /nfs/dbraw/zinc/70/85/90/573708590.db2.gz DEIXNUTYFQVMND-UHFFFAOYSA-N -1 0 155.109 0.308 10 0 ACAERM O=C([O-])c1cnc[nH]c1=S 108264480 573708621 /nfs/dbraw/zinc/70/86/21/573708621.db2.gz ORCNRLFXHLIHPI-UHFFFAOYSA-N -1 0 156.166 0.464 10 0 ACAERM Cn1ccn2c(C(=O)[O-])cnc12 108264797 573708761 /nfs/dbraw/zinc/70/87/61/573708761.db2.gz XTYJVONQTRWJGG-UHFFFAOYSA-N -1 0 165.152 0.371 10 0 ACAERM Cc1cn2c(C(=O)[O-])ncc2o1 108264920 573708773 /nfs/dbraw/zinc/70/87/73/573708773.db2.gz CQJMKNMZLOBSTL-UHFFFAOYSA-N -1 0 166.136 0.934 10 0 ACAERM O=C([O-])C1=CNN2C=CC=C[C@@H]12 108264737 573708800 /nfs/dbraw/zinc/70/88/00/573708800.db2.gz AZJUYDYROJDJRJ-ZETCQYMHSA-N -1 0 164.164 0.227 10 0 ACAERM O=C([O-])c1cnc2n1CCCO2 108265177 573708813 /nfs/dbraw/zinc/70/88/13/573708813.db2.gz GSUQHCYPBHMSHV-UHFFFAOYSA-N -1 0 168.152 0.364 10 0 ACAERM O=C([O-])c1cc2n(c1)CCC2=O 108264779 573708874 /nfs/dbraw/zinc/70/88/74/573708874.db2.gz NUOSNGMSYNPONK-UHFFFAOYSA-N -1 0 165.148 0.773 10 0 ACAERM O=C([O-])c1ncn2ncccc12 108264653 573708970 /nfs/dbraw/zinc/70/89/70/573708970.db2.gz XHDIHOBLQPIGRX-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM CC(C)(C(=O)[O-])C1OCCO1 108264579 573708996 /nfs/dbraw/zinc/70/89/96/573708996.db2.gz HZXQFDWVRYOJKS-UHFFFAOYSA-N -1 0 160.169 0.470 10 0 ACAERM Cn1c(C(=O)[O-])nc2ncncc21 108266188 573709027 /nfs/dbraw/zinc/70/90/27/573709027.db2.gz RNYOCTHMQZFJOB-UHFFFAOYSA-N -1 0 178.151 0.062 10 0 ACAERM CNC(=O)c1nc(C(=O)[O-])cs1 75852549 573709029 /nfs/dbraw/zinc/70/90/29/573709029.db2.gz LMMNIXQYNPIERG-UHFFFAOYSA-N -1 0 186.192 0.201 10 0 ACAERM O=C([O-])c1ncn2ccoc12 108264089 573709035 /nfs/dbraw/zinc/70/90/35/573709035.db2.gz BSIPHNAQBNGTDD-UHFFFAOYSA-N -1 0 152.109 0.626 10 0 ACAERM O=S(=O)([O-])[C@@H](O)[C@@H]1CC=CCC1 236541014 573709041 /nfs/dbraw/zinc/70/90/41/573709041.db2.gz BGHWSYZLRXTAOQ-RNFRBKRXSA-N -1 0 192.236 0.549 10 0 ACAERM CSc1ncc(C(=O)[O-])n1C 108265639 573709123 /nfs/dbraw/zinc/70/91/23/573709123.db2.gz LJFCAIXHJCEETB-UHFFFAOYSA-N -1 0 172.209 0.840 10 0 ACAERM Cc1ccc([C@H](O)C(=O)[O-])cc1N 238490667 573709154 /nfs/dbraw/zinc/70/91/54/573709154.db2.gz KZRRLANODFSGCQ-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM CSC(=O)c1n[nH]cc1C(=O)[O-] 258100495 573709170 /nfs/dbraw/zinc/70/91/70/573709170.db2.gz KLSZQLGUHALUCT-UHFFFAOYSA-N -1 0 186.192 0.611 10 0 ACAERM O=C([O-])c1cc2c(O)c[nH]c2[nH]1 108264931 573709180 /nfs/dbraw/zinc/70/91/80/573709180.db2.gz RGBQDGFKQYEVPS-UHFFFAOYSA-N -1 0 166.136 0.321 10 0 ACAERM CC(C)(O)c1nc(C(=O)[O-])co1 75846155 573709232 /nfs/dbraw/zinc/70/92/32/573709232.db2.gz OPWORUJRLXBOIJ-UHFFFAOYSA-N -1 0 171.152 0.600 10 0 ACAERM O=C([O-])C1=CN2CCN=C2S1 108265475 573709321 /nfs/dbraw/zinc/70/93/21/573709321.db2.gz RBIBGNWBIJLGSK-UHFFFAOYSA-N -1 0 170.193 0.331 10 0 ACAERM O=C([O-])c1cccc(CNO)n1 236533272 573709502 /nfs/dbraw/zinc/70/95/02/573709502.db2.gz XQFVPILLLFFTFA-UHFFFAOYSA-N -1 0 168.152 0.259 10 0 ACAERM O=C([O-])[C@H]1COC2(CCCC2)O1 108265607 573709516 /nfs/dbraw/zinc/70/95/16/573709516.db2.gz IQTLARSGZXFTRH-ZCFIWIBFSA-N -1 0 172.180 0.757 10 0 ACAERM O=C([O-])c1ccn2c1[C@@H](O)CC2 108265010 573709535 /nfs/dbraw/zinc/70/95/35/573709535.db2.gz QIOBHPUCGCWQMJ-LURJTMIESA-N -1 0 167.164 0.623 10 0 ACAERM Cc1[nH]c(C(=O)[O-])c(CCO)c1C 108267112 573709612 /nfs/dbraw/zinc/70/96/12/573709612.db2.gz UBXJIBZEZFPFSM-UHFFFAOYSA-N -1 0 183.207 0.865 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCCCC[C@H]1O 236530205 573709645 /nfs/dbraw/zinc/70/96/45/573709645.db2.gz SFVJAKARVXOUFU-PUCWJLDJSA-N -1 0 199.250 0.868 10 0 ACAERM C[C@H](Cn1cc[nH]c1=O)C(=O)[O-] 108265449 573709657 /nfs/dbraw/zinc/70/96/57/573709657.db2.gz OKKMBNBPEKSXML-RXMQYKEDSA-N -1 0 170.168 0.309 10 0 ACAERM O=C([O-])[C@@H]1COC2(CCCC2)O1 108265610 573709674 /nfs/dbraw/zinc/70/96/74/573709674.db2.gz IQTLARSGZXFTRH-LURJTMIESA-N -1 0 172.180 0.757 10 0 ACAERM Cc1ccc(C(=O)[O-])c2n[nH]nc12 108266021 573709717 /nfs/dbraw/zinc/70/97/17/573709717.db2.gz HABOXUOCEBPRLK-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Cc1cc(C)c2nnc(C(=O)[O-])n2n1 75852136 573709761 /nfs/dbraw/zinc/70/97/61/573709761.db2.gz KHXGEZLTMCGWEN-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM Cc1ccc([C@H](O)C(=O)[O-])c(N)c1 238490597 573710627 /nfs/dbraw/zinc/71/06/27/573710627.db2.gz ZSHZHHBCJBLQGO-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM O=C([O-])C1=CNN2C=CC=C[C@H]12 108264735 573709874 /nfs/dbraw/zinc/70/98/74/573709874.db2.gz AZJUYDYROJDJRJ-SSDOTTSWSA-N -1 0 164.164 0.227 10 0 ACAERM Cc1ccnn2c(C(=O)[O-])nnc12 75852139 573709889 /nfs/dbraw/zinc/70/98/89/573709889.db2.gz JQEOQBMAUXUKPD-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CC(C)[C@H](C(=O)[O-])n1cc[nH]c1=O 108267306 573709908 /nfs/dbraw/zinc/70/99/08/573709908.db2.gz SPQBFHFXWVTRNJ-ZCFIWIBFSA-N -1 0 184.195 0.870 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCC[C@H]1O 236538670 573710091 /nfs/dbraw/zinc/71/00/91/573710091.db2.gz RHXSJBYJEUSOHM-ODAVYXMRSA-N -1 0 185.223 0.335 10 0 ACAERM C[C@H](CC(=O)[O-])n1cc[nH]c1=O 108265454 573710093 /nfs/dbraw/zinc/71/00/93/573710093.db2.gz LHSUIBLPVXSXAP-RXMQYKEDSA-N -1 0 170.168 0.624 10 0 ACAERM Cc1[nH]nc2nc(C(=O)[O-])ccc12 108265990 573710112 /nfs/dbraw/zinc/71/01/12/573710112.db2.gz LNJGBGIQGIPPJS-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM C[C@@H]1C[C@@](O)([C@H](F)C(=O)[O-])CS1 86940804 573710118 /nfs/dbraw/zinc/71/01/18/573710118.db2.gz NTEIIITUJUPLLL-XAHCXIQSSA-N -1 0 194.227 0.666 10 0 ACAERM C[C@@H](CC(=O)[O-])n1cc[nH]c1=O 108265452 573710122 /nfs/dbraw/zinc/71/01/22/573710122.db2.gz LHSUIBLPVXSXAP-YFKPBYRVSA-N -1 0 170.168 0.624 10 0 ACAERM COC(OC)C(C)(C)C(=O)[O-] 108264607 573710288 /nfs/dbraw/zinc/71/02/88/573710288.db2.gz LMVWMPTVXQQTLF-UHFFFAOYSA-N -1 0 162.185 0.716 10 0 ACAERM C[C@@H](Cn1cc[nH]c1=O)C(=O)[O-] 108265445 573710315 /nfs/dbraw/zinc/71/03/15/573710315.db2.gz OKKMBNBPEKSXML-YFKPBYRVSA-N -1 0 170.168 0.309 10 0 ACAERM O=C([O-])c1ccn2c1[C@H](O)CC2 108265007 573710468 /nfs/dbraw/zinc/71/04/68/573710468.db2.gz QIOBHPUCGCWQMJ-ZCFIWIBFSA-N -1 0 167.164 0.623 10 0 ACAERM CC(C)(C)n1[n-]cc(CO)c1=O 258096147 573710472 /nfs/dbraw/zinc/71/04/72/573710472.db2.gz UWFDHRKTMAGDSI-UHFFFAOYSA-N -1 0 170.212 0.836 10 0 ACAERM CCc1[nH]cc(C(=O)[O-])c1N 108264242 573710474 /nfs/dbraw/zinc/71/04/74/573710474.db2.gz LPASNHSRRNGBQR-UHFFFAOYSA-N -1 0 154.169 0.858 10 0 ACAERM O=C([O-])c1ncnc2c1CCO2 108264914 573710535 /nfs/dbraw/zinc/71/05/35/573710535.db2.gz GBWISDYHQAQZIH-UHFFFAOYSA-N -1 0 166.136 0.110 10 0 ACAERM C[C@H]1C[C@@](O)(C(=O)[O-])CS1 86940598 573712265 /nfs/dbraw/zinc/71/22/65/573712265.db2.gz SUHCGTKRINZMAF-NJGYIYPDSA-N -1 0 162.210 0.328 10 0 ACAERM C[C@@H]1C[C@@](O)([C@@H](C)C(=O)[O-])CS1 86940735 573712283 /nfs/dbraw/zinc/71/22/83/573712283.db2.gz OTUNCLHPTIZTKB-CHKWXVPMSA-N -1 0 190.264 0.964 10 0 ACAERM O=c1nc(Cc2cocn2)[n-]o1 79021438 573712289 /nfs/dbraw/zinc/71/22/89/573712289.db2.gz KEIMUBPXBJJHKY-UHFFFAOYSA-N -1 0 167.124 0.354 10 0 ACAERM C[C@@]1(CO)CCC(=O)[C@H]1CC(=O)[O-] 238493408 573712313 /nfs/dbraw/zinc/71/23/13/573712313.db2.gz OUQCBPSIOJJZNV-MUWHJKNJSA-N -1 0 186.207 0.439 10 0 ACAERM O=C([O-])Cc1nc([C@H]2CCOC2)co1 258101506 573712315 /nfs/dbraw/zinc/71/23/15/573712315.db2.gz NVYRZWXAOVNKCT-LURJTMIESA-N -1 0 197.190 0.806 10 0 ACAERM O=C([O-])c1cnc2cn[nH]cc1-2 108264661 573712088 /nfs/dbraw/zinc/71/20/88/573712088.db2.gz WBPFCOIHSRZOSS-UHFFFAOYSA-N -1 0 163.136 0.656 10 0 ACAERM CN1Cc2coc(C(=O)[O-])c2C1 108265012 573712121 /nfs/dbraw/zinc/71/21/21/573712121.db2.gz UZKGCKRGXFQWAO-UHFFFAOYSA-N -1 0 167.164 0.923 10 0 ACAERM C[C@@H]1C[C@](OCCO)(C(=O)[O-])[C@@H]1C 393554184 573712427 /nfs/dbraw/zinc/71/24/27/573712427.db2.gz ITGPJIHDDKFTHS-ZXFLCMHBSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@H]1[C@H](C)C[C@@]1(OCCO)C(=O)[O-] 393554183 573712552 /nfs/dbraw/zinc/71/25/52/573712552.db2.gz ITGPJIHDDKFTHS-FJXKBIBVSA-N -1 0 188.223 0.495 10 0 ACAERM O=S(=O)([O-])[C@H](O)c1cncs1 236546383 573713068 /nfs/dbraw/zinc/71/30/68/573713068.db2.gz TUZMOUVCMFUSRJ-BYPYZUCNSA-N -1 0 195.221 0.022 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])COC1=O 238492899 573713166 /nfs/dbraw/zinc/71/31/66/573713166.db2.gz ZDVBTHKFGGAIQQ-CRCLSJGQSA-N -1 0 158.153 0.270 10 0 ACAERM O=C([O-])CC1=CCCO1 108280243 573716712 /nfs/dbraw/zinc/71/67/12/573716712.db2.gz LXGGRDSBLHBWKL-UHFFFAOYSA-N -1 0 128.127 0.765 10 0 ACAERM Nc1cccc(C(=O)[S-])n1 257854452 573717301 /nfs/dbraw/zinc/71/73/01/573717301.db2.gz ANCKUERQOYLUKR-UHFFFAOYSA-N -1 0 154.194 0.734 10 0 ACAERM C[C@H](CC(=O)[O-])c1c(N)cnn1C 75855681 573715711 /nfs/dbraw/zinc/71/57/11/573715711.db2.gz RQYPJTQRZJMZHZ-RXMQYKEDSA-N -1 0 183.211 0.581 10 0 ACAERM C[C@@]1(CO)CCC(=O)[C@@H]1CC(=O)[O-] 238493390 573715725 /nfs/dbraw/zinc/71/57/25/573715725.db2.gz OUQCBPSIOJJZNV-RCOVLWMOSA-N -1 0 186.207 0.439 10 0 ACAERM Cc1ccc(N)c([C@@](C)(O)C(=O)[O-])c1 75866559 573715736 /nfs/dbraw/zinc/71/57/36/573715736.db2.gz VPUTXGNDKWRSFG-SNVBAGLBSA-N -1 0 195.218 0.869 10 0 ACAERM Cc1nn(C)c(C)c1[C@](C)(O)C(=O)[O-] 75866569 573715923 /nfs/dbraw/zinc/71/59/23/573715923.db2.gz CTPSNNPBNJUVHL-VIFPVBQESA-N -1 0 198.222 0.329 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cccnc1F 75866796 573715941 /nfs/dbraw/zinc/71/59/41/573715941.db2.gz XFNWUUPTRXTFMZ-MRVPVSSYSA-N -1 0 185.154 0.513 10 0 ACAERM CC(C)n1nccc1C(=O)C(=O)[O-] 75866306 573715950 /nfs/dbraw/zinc/71/59/50/573715950.db2.gz HVTYDIINYUUHOQ-UHFFFAOYSA-N -1 0 182.179 0.731 10 0 ACAERM Cc1ccc(N)cc1C(=O)C(=O)[O-] 75865848 573715978 /nfs/dbraw/zinc/71/59/78/573715978.db2.gz ZQTQXJVOXXBYCE-UHFFFAOYSA-N -1 0 179.175 0.845 10 0 ACAERM Cc1ccc([C@](C)(O)C(=O)[O-])nc1 75866855 573715985 /nfs/dbraw/zinc/71/59/85/573715985.db2.gz BVIDXOKJWVIEII-VIFPVBQESA-N -1 0 181.191 0.682 10 0 ACAERM Cc1ccc(O)c(C(=O)C(=O)[O-])c1 75865850 573715996 /nfs/dbraw/zinc/71/59/96/573715996.db2.gz OFXQWWYISJJVDX-UHFFFAOYSA-N -1 0 180.159 0.968 10 0 ACAERM C[C@](O)(C(=O)[O-])c1ccccc1N 75866542 573716008 /nfs/dbraw/zinc/71/60/08/573716008.db2.gz NDPBZSYFUWGZJI-SECBINFHSA-N -1 0 181.191 0.561 10 0 ACAERM C[C@]1(O)CSC(=S)[N-]1 238492168 573716051 /nfs/dbraw/zinc/71/60/51/573716051.db2.gz UXNXOHGKFQAVNE-BYPYZUCNSA-N -1 0 149.240 0.316 10 0 ACAERM CN1C(=O)[C@H](C(=O)[O-])c2ccccc21 108268314 573716059 /nfs/dbraw/zinc/71/60/59/573716059.db2.gz RJSABSMHRFHEIE-MRVPVSSYSA-N -1 0 191.186 0.831 10 0 ACAERM C=Cn1ccnc1[C@](C)(O)C(=O)[O-] 75867001 573716063 /nfs/dbraw/zinc/71/60/63/573716063.db2.gz PIXIJGMPBGLLMY-QMMMGPOBSA-N -1 0 182.179 0.276 10 0 ACAERM CSC(=O)c1[nH]cnc1C(=O)[O-] 257854331 573716086 /nfs/dbraw/zinc/71/60/86/573716086.db2.gz AHTJLYYUKUTXQA-UHFFFAOYSA-N -1 0 186.192 0.611 10 0 ACAERM C[C@@H]1SCCC[C@@]1(O)C(=O)[O-] 86968942 573717428 /nfs/dbraw/zinc/71/74/28/573717428.db2.gz BFMOFKBJGBSIOX-FSPLSTOPSA-N -1 0 176.237 0.718 10 0 ACAERM Cc1cc2[nH]cc(C(=O)[O-])c(=O)n2c1 238492602 573716139 /nfs/dbraw/zinc/71/61/39/573716139.db2.gz YMISFYAJVIPURT-UHFFFAOYSA-N -1 0 192.174 0.634 10 0 ACAERM O=C1Cc2c(ccc(C(=O)[O-])c2O)N1 257854402 573716248 /nfs/dbraw/zinc/71/62/48/573716248.db2.gz AKTUILYUKDVMKZ-UHFFFAOYSA-N -1 0 193.158 0.585 10 0 ACAERM Cc1n[nH]cc1[C@](C)(O)C(=O)[O-] 75866529 573716311 /nfs/dbraw/zinc/71/63/11/573716311.db2.gz TWWHQQFEERNUPC-ZETCQYMHSA-N -1 0 170.168 0.010 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1ccnn1C1CC1 75867340 573716340 /nfs/dbraw/zinc/71/63/40/573716340.db2.gz DRLVRXAJEZEHCU-VIFPVBQESA-N -1 0 196.206 0.510 10 0 ACAERM COCC[C@H](C)[S@](=O)CC(=O)[O-] 130875642 573716355 /nfs/dbraw/zinc/71/63/55/573716355.db2.gz IZOCHFMYBMXAAX-QTTZVWFDSA-N -1 0 194.252 0.245 10 0 ACAERM CCc1nc(=O)n(C)cc1C(=O)[O-] 259172643 573716540 /nfs/dbraw/zinc/71/65/40/573716540.db2.gz WODONMINQXABNN-UHFFFAOYSA-N -1 0 182.179 0.041 10 0 ACAERM CC[C@H]1CC(=O)N(CC(=O)[O-])C1 83963453 573716561 /nfs/dbraw/zinc/71/65/61/573716561.db2.gz ICMZCZJZIAQUIQ-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM Cc1cc2c(=O)[n-]c(=O)nc-2[nH]c1C 238494064 573716618 /nfs/dbraw/zinc/71/66/18/573716618.db2.gz LRUUPBSAUCTXTG-UHFFFAOYSA-N -1 0 191.190 0.228 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cc(F)ccc1N 75867507 573716696 /nfs/dbraw/zinc/71/66/96/573716696.db2.gz WWIGPUSEVYZTPB-SECBINFHSA-N -1 0 199.181 0.700 10 0 ACAERM C[C@@H]1SCCC[C@]1(O)C(=O)[O-] 86968945 573716739 /nfs/dbraw/zinc/71/67/39/573716739.db2.gz BFMOFKBJGBSIOX-CAHLUQPWSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@](O)(C(=O)[O-])c1ccnn1C1CC1 75867338 573716752 /nfs/dbraw/zinc/71/67/52/573716752.db2.gz DRLVRXAJEZEHCU-SECBINFHSA-N -1 0 196.206 0.510 10 0 ACAERM CCOCc1cc(C(=O)[O-])nn1C 257854429 573716886 /nfs/dbraw/zinc/71/68/86/573716886.db2.gz ALZKKJUTUZRLKM-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM Cc1csc([C@@](C)(O)C(=O)[O-])n1 75866862 573717080 /nfs/dbraw/zinc/71/70/80/573717080.db2.gz JRPOONSJWUTNJY-SSDOTTSWSA-N -1 0 187.220 0.744 10 0 ACAERM NC(=O)NCc1ccccc1C(=O)[O-] 108269301 573717094 /nfs/dbraw/zinc/71/70/94/573717094.db2.gz FLPXDKARLDBLJS-UHFFFAOYSA-N -1 0 194.190 0.553 10 0 ACAERM CC[C@@H]1CC(=O)N(CC(=O)[O-])C1 83963452 573717116 /nfs/dbraw/zinc/71/71/16/573717116.db2.gz ICMZCZJZIAQUIQ-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1nccs1 75866534 573717148 /nfs/dbraw/zinc/71/71/48/573717148.db2.gz ILILBXDXHHNKHM-LURJTMIESA-N -1 0 173.193 0.435 10 0 ACAERM COCC[C@@H](C)[S@@](=O)CC(=O)[O-] 130875423 573717151 /nfs/dbraw/zinc/71/71/51/573717151.db2.gz IZOCHFMYBMXAAX-SREIQFSDSA-N -1 0 194.252 0.245 10 0 ACAERM Cc1ccc(N)cc1[C@](C)(O)C(=O)[O-] 75866561 573717192 /nfs/dbraw/zinc/71/71/92/573717192.db2.gz KGQPFJVZKASTJZ-JTQLQIEISA-N -1 0 195.218 0.869 10 0 ACAERM C[C@H](NC(=O)NCC(F)F)C(=O)[O-] 130953195 573717221 /nfs/dbraw/zinc/71/72/21/573717221.db2.gz WFCXIIBKJJZFHY-VKHMYHEASA-N -1 0 196.153 0.024 10 0 ACAERM COCC[C@H](C)[S@@](=O)CC(=O)[O-] 130875210 573717224 /nfs/dbraw/zinc/71/72/24/573717224.db2.gz IZOCHFMYBMXAAX-PWCHPLFNSA-N -1 0 194.252 0.245 10 0 ACAERM CC(C)OC(=O)c1n[nH]cc1C(=O)[O-] 258097608 573717328 /nfs/dbraw/zinc/71/73/28/573717328.db2.gz KIHSKCSVTZFSAG-UHFFFAOYSA-N -1 0 198.178 0.673 10 0 ACAERM CCCc1cc(C(=O)[O-])n[nH]c1=O 83964606 573717748 /nfs/dbraw/zinc/71/77/48/573717748.db2.gz FRGBXGRUHFYMRB-UHFFFAOYSA-N -1 0 182.179 0.421 10 0 ACAERM Cc1ccc(N)c([C@](C)(O)C(=O)[O-])c1 75866558 573717518 /nfs/dbraw/zinc/71/75/18/573717518.db2.gz VPUTXGNDKWRSFG-JTQLQIEISA-N -1 0 195.218 0.869 10 0 ACAERM Cc1ccc(O)c([C@](C)(O)C(=O)[O-])c1 75866565 573717586 /nfs/dbraw/zinc/71/75/86/573717586.db2.gz NYAOTGMTCZPZLN-JTQLQIEISA-N -1 0 196.202 0.993 10 0 ACAERM C[C@]1(O)[N-]C(=S)S[C@H]1CCO 238494008 573717635 /nfs/dbraw/zinc/71/76/35/573717635.db2.gz IIMQNJFQWDFBIQ-UJURSFKZSA-N -1 0 193.293 0.067 10 0 ACAERM CCn1ccnc1C(=O)C(=O)[O-] 75866096 573717662 /nfs/dbraw/zinc/71/76/62/573717662.db2.gz VDPKFTDMCQYKGG-UHFFFAOYSA-N -1 0 168.152 0.170 10 0 ACAERM O=C([O-])c1cccc2c1C[C@@H](O)CO2 257855094 573717670 /nfs/dbraw/zinc/71/76/70/573717670.db2.gz PUPJGSQGBFDICH-ZCFIWIBFSA-N -1 0 194.186 0.681 10 0 ACAERM CCn1ccnc1[C@](C)(O)C(=O)[O-] 75867005 573717707 /nfs/dbraw/zinc/71/77/07/573717707.db2.gz KYJSNAUATADONB-QMMMGPOBSA-N -1 0 184.195 0.195 10 0 ACAERM C[C@]1(O)[N-]C(=S)S[C@@H]1CCO 238493990 573717725 /nfs/dbraw/zinc/71/77/25/573717725.db2.gz IIMQNJFQWDFBIQ-INEUFUBQSA-N -1 0 193.293 0.067 10 0 ACAERM Cc1nn(C)c(C)c1[C@@](C)(O)C(=O)[O-] 75866571 573717780 /nfs/dbraw/zinc/71/77/80/573717780.db2.gz CTPSNNPBNJUVHL-SECBINFHSA-N -1 0 198.222 0.329 10 0 ACAERM Cc1nc([C@](C)(O)C(=O)[O-])oc1C 75867397 573717786 /nfs/dbraw/zinc/71/77/86/573717786.db2.gz ZJXMWKHJOIHJJJ-QMMMGPOBSA-N -1 0 185.179 0.584 10 0 ACAERM Cc1nc([C@](C)(O)C(=O)[O-])n(C)c1C 75866994 573717803 /nfs/dbraw/zinc/71/78/03/573717803.db2.gz GNHMIOILHYEWOX-VIFPVBQESA-N -1 0 198.222 0.329 10 0 ACAERM C[C@H]1SCCC[C@@]1(O)C(=O)[O-] 86968941 573718259 /nfs/dbraw/zinc/71/82/59/573718259.db2.gz BFMOFKBJGBSIOX-VDTYLAMSSA-N -1 0 176.237 0.718 10 0 ACAERM Cn1nc(N)c([O-])c1Cl 108281846 573718573 /nfs/dbraw/zinc/71/85/73/573718573.db2.gz HZSAGFOIRBAIFC-UHFFFAOYSA-N -1 0 147.565 0.361 10 0 ACAERM Cc1ccc([C@](C)(O)C(=O)[O-])cn1 238493630 573718720 /nfs/dbraw/zinc/71/87/20/573718720.db2.gz OJVJOOLBTBVIRY-VIFPVBQESA-N -1 0 181.191 0.682 10 0 ACAERM CC(C)c1cnn(C)c(=O)c1C(=O)[O-] 257855663 573719659 /nfs/dbraw/zinc/71/96/59/573719659.db2.gz ALJHXEGRAICLBW-UHFFFAOYSA-N -1 0 196.206 0.602 10 0 ACAERM CC1(C)CCSC[C@@]1(O)C(=O)[O-] 86973376 573719828 /nfs/dbraw/zinc/71/98/28/573719828.db2.gz XPONHMHDNIDFGP-MRVPVSSYSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])CN1NC2(CCCC2)CC1=O 257855364 573719846 /nfs/dbraw/zinc/71/98/46/573719846.db2.gz NOOXCWYDIMDCMD-UHFFFAOYSA-N -1 0 198.222 0.121 10 0 ACAERM O=C([O-])CN1CCc2ccccc2N1 258106060 573720562 /nfs/dbraw/zinc/72/05/62/573720562.db2.gz YMMPLVMRPAFKDW-UHFFFAOYSA-N -1 0 192.218 0.956 10 0 ACAERM C/C=C/[C@@H]1NC(=O)O[C@@H]1C(=O)[O-] 238042753 573721512 /nfs/dbraw/zinc/72/15/12/573721512.db2.gz SCHNPXZPBKGUGY-PREYNSRTSA-N -1 0 171.152 0.124 10 0 ACAERM O=C([O-])[C@]1(F)CCSC1 108282017 573721616 /nfs/dbraw/zinc/72/16/16/573721616.db2.gz KEBYUSZTPYOCKX-YFKPBYRVSA-N -1 0 150.174 0.916 10 0 ACAERM C[C@H]1C(=O)O[C@@](C)(C(=O)[O-])[C@@H]1C 142928895 573721725 /nfs/dbraw/zinc/72/17/25/573721725.db2.gz UGQBNMAKLWMQBK-OKMMGKLZSA-N -1 0 172.180 0.659 10 0 ACAERM Cc1cc(=O)n(-c2nccc(N)n2)[n-]1 238495652 573721998 /nfs/dbraw/zinc/72/19/98/573721998.db2.gz ZZSPLRQNIMKBPQ-UHFFFAOYSA-N -1 0 191.194 0.259 10 0 ACAERM C/C=C/[C@@H]1NC(=O)O[C@H]1C(=O)[O-] 238042814 573722023 /nfs/dbraw/zinc/72/20/23/573722023.db2.gz SCHNPXZPBKGUGY-CSCGYKLNSA-N -1 0 171.152 0.124 10 0 ACAERM Nc1cncc(C(=O)[S-])n1 257855590 573722128 /nfs/dbraw/zinc/72/21/28/573722128.db2.gz ASPAEXSYAXDSLY-UHFFFAOYSA-N -1 0 155.182 0.129 10 0 ACAERM CCOc1c(C=O)[nH]ccc1=O 258512620 573722219 /nfs/dbraw/zinc/72/22/19/573722219.db2.gz LLZMCTHBNGHYJI-UHFFFAOYSA-N -1 0 167.164 0.998 10 0 ACAERM C[C@@]1(Cl)C(=O)O[C@]1(C)C(=O)[O-] 238495999 573722431 /nfs/dbraw/zinc/72/24/31/573722431.db2.gz AMHBNHBXAVOAML-PHDIDXHHSA-N -1 0 178.571 0.384 10 0 ACAERM Cc1cnn2cc(CC(=O)[O-])nc2c1 238495537 573722514 /nfs/dbraw/zinc/72/25/14/573722514.db2.gz YALUPGHMNRQJCX-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Cc1s[nH]c(=O)c1C(=O)[O-] 108284485 573722579 /nfs/dbraw/zinc/72/25/79/573722579.db2.gz NQXGHGIJZIQGQV-UHFFFAOYSA-N -1 0 159.166 0.855 10 0 ACAERM CC1(C)CCSC[C@]1(O)C(=O)[O-] 86973373 573722612 /nfs/dbraw/zinc/72/26/12/573722612.db2.gz XPONHMHDNIDFGP-QMMMGPOBSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])c1c2c(nn1C1CC1)COC2 257855931 573722650 /nfs/dbraw/zinc/72/26/50/573722650.db2.gz PYPCLMHWKZGTQR-UHFFFAOYSA-N -1 0 194.190 0.946 10 0 ACAERM CC1(C)CSC[C@@](O)(C(=O)[O-])C1 86978362 573722670 /nfs/dbraw/zinc/72/26/70/573722670.db2.gz ONAIWJILEPPESY-MRVPVSSYSA-N -1 0 190.264 0.965 10 0 ACAERM Nc1sc(=O)[nH]c1C(=O)[O-] 108284722 573722671 /nfs/dbraw/zinc/72/26/71/573722671.db2.gz XUJFRSJKEIJJDO-UHFFFAOYSA-N -1 0 160.154 0.129 10 0 ACAERM Cc1cc(C(=O)[O-])n2nnc(C)c2n1 257855883 573722775 /nfs/dbraw/zinc/72/27/75/573722775.db2.gz PWUKFFXVZTWPRR-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM C[C@@H](CC(=O)[O-])n1nccn1 108283053 573722846 /nfs/dbraw/zinc/72/28/46/573722846.db2.gz LCMDQHGFJXFQQS-YFKPBYRVSA-N -1 0 155.157 0.314 10 0 ACAERM CC(C)NC(=O)c1cc(C(=O)[O-])n[nH]1 257857725 573724702 /nfs/dbraw/zinc/72/47/02/573724702.db2.gz BCMNXYWNIPYJHX-UHFFFAOYSA-N -1 0 197.194 0.246 10 0 ACAERM O=C([O-])[C@H]1NCc2sccc2[C@@H]1O 142984874 573724218 /nfs/dbraw/zinc/72/42/18/573724218.db2.gz UXRSSURLNXLHQP-BQBZGAKWSA-N -1 0 199.231 0.338 10 0 ACAERM C[C@H]1[C@@H](C)C(=O)O[C@@]1(C)C(=O)[O-] 142929311 573724230 /nfs/dbraw/zinc/72/42/30/573724230.db2.gz UGQBNMAKLWMQBK-GLDDHUGJSA-N -1 0 172.180 0.659 10 0 ACAERM CC(C)(C(=O)[O-])c1nc[nH]n1 108283029 573724298 /nfs/dbraw/zinc/72/42/98/573724298.db2.gz AOKFVDHIOKNILO-UHFFFAOYSA-N -1 0 155.157 0.167 10 0 ACAERM CN(C)Cc1cnsc1C(=O)[O-] 257857803 573724365 /nfs/dbraw/zinc/72/43/65/573724365.db2.gz BEPCNGPHNMHJLQ-UHFFFAOYSA-N -1 0 186.236 0.903 10 0 ACAERM C[C@@H](CC(=O)[O-])n1ccnn1 108283047 573724566 /nfs/dbraw/zinc/72/45/66/573724566.db2.gz HUMJWPGFRIMQHY-YFKPBYRVSA-N -1 0 155.157 0.314 10 0 ACAERM CC(=O)C(C(=O)NC(C)(C)C)=C(C)[O-] 238046826 573724614 /nfs/dbraw/zinc/72/46/14/573724614.db2.gz BYDZUSHWQNEFJQ-UHFFFAOYSA-N -1 0 199.250 0.695 10 0 ACAERM Nc1ccc(F)cc1[C@H](O)CC(=O)[O-] 257851453 573724625 /nfs/dbraw/zinc/72/46/25/573724625.db2.gz MTHAGFDNZSYQSF-MRVPVSSYSA-N -1 0 199.181 0.916 10 0 ACAERM CC(C)Oc1ncc(C(=O)[O-])n1C 258108110 573725643 /nfs/dbraw/zinc/72/56/43/573725643.db2.gz IVLOSHAEMLCTJI-UHFFFAOYSA-N -1 0 184.195 0.906 10 0 ACAERM Nc1ccc(C(=O)[S-])cn1 257857838 573725782 /nfs/dbraw/zinc/72/57/82/573725782.db2.gz BFXQHUHVXGIMHI-UHFFFAOYSA-N -1 0 154.194 0.734 10 0 ACAERM O=C([O-])c1cc2ocnc2c(=O)[nH]1 258107931 573725962 /nfs/dbraw/zinc/72/59/62/573725962.db2.gz YPZVSNYWVBJAMF-UHFFFAOYSA-N -1 0 180.119 0.627 10 0 ACAERM C[C@H]1CN(CCCC(=O)[O-])C(=O)N1 259563608 573725988 /nfs/dbraw/zinc/72/59/88/573725988.db2.gz UPJUWCFTOZAPQE-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM Cc1snc(N)c1C(=O)[O-] 108284299 573726038 /nfs/dbraw/zinc/72/60/38/573726038.db2.gz DDHFDNZZCTWTQR-UHFFFAOYSA-N -1 0 158.182 0.732 10 0 ACAERM Cn1cc(Cl)nc1C(=O)[O-] 108284841 573726179 /nfs/dbraw/zinc/72/61/79/573726179.db2.gz JUZXNXOMQUKBDK-UHFFFAOYSA-N -1 0 160.560 0.772 10 0 ACAERM CCC(=O)N[C@H](CC)CC(=O)[O-] 126940005 573726211 /nfs/dbraw/zinc/72/62/11/573726211.db2.gz PWQPREKLOSQHGI-ZCFIWIBFSA-N -1 0 173.212 0.766 10 0 ACAERM C[C@@]1(CC(=O)[O-])CCNC(=O)C1 238485896 573726219 /nfs/dbraw/zinc/72/62/19/573726219.db2.gz POXRZWJIWUMNJP-MRVPVSSYSA-N -1 0 171.196 0.377 10 0 ACAERM CC1=NN(C)[C@@H](C(=O)[O-])C1 144829795 573726331 /nfs/dbraw/zinc/72/63/31/573726331.db2.gz YURACUWGHGLFJT-RXMQYKEDSA-N -1 0 142.158 0.151 10 0 ACAERM C[C@@H](Cc1nnc[nH]1)C(=O)[O-] 108283019 573726376 /nfs/dbraw/zinc/72/63/76/573726376.db2.gz MXEDUSACGWBCGE-BYPYZUCNSA-N -1 0 155.157 0.068 10 0 ACAERM C[C@H]1OC(=O)C=C([O-])C1(C)C 238485776 573726567 /nfs/dbraw/zinc/72/65/67/573726567.db2.gz TWWRTEDMZBPNGF-RXMQYKEDSA-N -1 0 156.181 0.917 10 0 ACAERM O=C([O-])Cn1nccc1Cl 108284852 573726570 /nfs/dbraw/zinc/72/65/70/573726570.db2.gz NAYWMPXSPKJSQA-UHFFFAOYSA-N -1 0 160.560 0.621 10 0 ACAERM C[C@H](CC(=O)[O-])n1ccnn1 108283049 573726658 /nfs/dbraw/zinc/72/66/58/573726658.db2.gz HUMJWPGFRIMQHY-RXMQYKEDSA-N -1 0 155.157 0.314 10 0 ACAERM CCc1cnc2nnc(C(=O)[O-])n2c1 257858356 573726716 /nfs/dbraw/zinc/72/67/16/573726716.db2.gz QIYRAEZVZPKATL-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM CCOC(=O)c1oncc1C(=O)[O-] 258107413 573727677 /nfs/dbraw/zinc/72/76/77/573727677.db2.gz LBDDLFDKRHVWFQ-UHFFFAOYSA-N -1 0 185.135 0.550 10 0 ACAERM O=C([O-])/C=C\[C@H]1CCS(=O)(=O)C1 258107261 573726866 /nfs/dbraw/zinc/72/68/66/573726866.db2.gz HMKVRSOVSRPCAT-UDIFJAKLSA-N -1 0 190.220 0.062 10 0 ACAERM CCC(=O)N[C@@H](CC)CC(=O)[O-] 126939795 573727007 /nfs/dbraw/zinc/72/70/07/573727007.db2.gz PWQPREKLOSQHGI-LURJTMIESA-N -1 0 173.212 0.766 10 0 ACAERM O=c1[nH][n-]c(C(F)(F)F)c1CCO 75890792 573727088 /nfs/dbraw/zinc/72/70/88/573727088.db2.gz WFQMHMUJUTZNLL-UHFFFAOYSA-N -1 0 196.128 0.669 10 0 ACAERM COC(=N)c1ccc(C(=O)[O-])cn1 143056126 573727258 /nfs/dbraw/zinc/72/72/58/573727258.db2.gz MSGQQAUWMQPLPU-UHFFFAOYSA-N -1 0 180.163 0.752 10 0 ACAERM C[C@]1(O)CCCO[C@H]1CC(=O)[O-] 238488508 573727396 /nfs/dbraw/zinc/72/73/96/573727396.db2.gz HCTGRKHMCLPZEZ-XPUUQOCRSA-N -1 0 174.196 0.391 10 0 ACAERM O=C([O-])/C=C\[C@@H]1CCS(=O)(=O)C1 258107259 573727519 /nfs/dbraw/zinc/72/75/19/573727519.db2.gz HMKVRSOVSRPCAT-KERABAKMSA-N -1 0 190.220 0.062 10 0 ACAERM CC(C)=C(CCO)C(=O)[O-] 223336431 573727534 /nfs/dbraw/zinc/72/75/34/573727534.db2.gz WGUKZHODZLDHOI-UHFFFAOYSA-N -1 0 144.170 0.790 10 0 ACAERM O=C([O-])c1ccc(C2=NCCN2)nc1 143068416 573730243 /nfs/dbraw/zinc/73/02/43/573730243.db2.gz VUHXTZNWKOIHDV-UHFFFAOYSA-N -1 0 191.190 0.130 10 0 ACAERM C[C@]1(CCC(=O)[O-])C=CC(=O)O1 238488141 573730261 /nfs/dbraw/zinc/73/02/61/573730261.db2.gz WNXMMKOAURUVPJ-QMMMGPOBSA-N -1 0 170.164 0.723 10 0 ACAERM Cn1ncc(C2CC2)c1CC(=O)[O-] 257852918 573730274 /nfs/dbraw/zinc/73/02/74/573730274.db2.gz SLSLPCBVAVKTOC-UHFFFAOYSA-N -1 0 180.207 0.925 10 0 ACAERM C[C@@]1(CCC(=O)[O-])CCC(=O)O1 238487921 573728651 /nfs/dbraw/zinc/72/86/51/573728651.db2.gz RKEAKZGXPDXREV-MRVPVSSYSA-N -1 0 172.180 0.947 10 0 ACAERM C/C=C/C(=O)N[C@H](CC)CC(=O)[O-] 126959527 573729019 /nfs/dbraw/zinc/72/90/19/573729019.db2.gz HWYHMLGGFLJFKR-OHCKJTPYSA-N -1 0 185.223 0.932 10 0 ACAERM Cc1nc2n(c1C(=O)[O-])CCC2 108285806 573729279 /nfs/dbraw/zinc/72/92/79/573729279.db2.gz RLDVMVBITPALBC-UHFFFAOYSA-N -1 0 166.180 0.836 10 0 ACAERM CC[C@@H](CC(=O)[O-])NC(=O)C1CC1 126950429 573729409 /nfs/dbraw/zinc/72/94/09/573729409.db2.gz SZLPUJNQYNNQHQ-ZETCQYMHSA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@H](CC(=O)[O-])NC(=O)C1CC1 126950622 573729697 /nfs/dbraw/zinc/72/96/97/573729697.db2.gz SZLPUJNQYNNQHQ-SSDOTTSWSA-N -1 0 185.223 0.766 10 0 ACAERM CCc1nc(OC)c(C(=O)[O-])cc1N 257851863 573729875 /nfs/dbraw/zinc/72/98/75/573729875.db2.gz PCIUIKRKRFZKQF-UHFFFAOYSA-N -1 0 196.206 0.933 10 0 ACAERM Cc1nc2c(C(=O)[O-])nccc2n1C 238487704 573729926 /nfs/dbraw/zinc/72/99/26/573729926.db2.gz STPSCJNZNVSNBA-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM O=C([O-])C1(c2nc[nH]n2)CCC1 108286421 573730081 /nfs/dbraw/zinc/73/00/81/573730081.db2.gz LGWMNUCSBGETSK-UHFFFAOYSA-N -1 0 167.168 0.311 10 0 ACAERM C/C(=C\CN1CCC(=O)CC1)C(=O)[O-] 84002543 573734540 /nfs/dbraw/zinc/73/45/40/573734540.db2.gz JVKUKIMFDWCOCO-KRXBUXKQSA-N -1 0 197.234 0.682 10 0 ACAERM C[C@@H](NC(=O)N1CC[C@H]1C)C(=O)[O-] 642834437 573734453 /nfs/dbraw/zinc/73/44/53/573734453.db2.gz LJCLBXIVVMBJIJ-PHDIDXHHSA-N -1 0 186.211 0.263 10 0 ACAERM O=C([O-])C[C@@]1(CF)CCOC(=O)O1 223371135 573732664 /nfs/dbraw/zinc/73/26/64/573732664.db2.gz OLSCFCMKNBLLMP-SSDOTTSWSA-N -1 0 192.142 0.726 10 0 ACAERM C[C@]1(CC(=O)[O-])CCOC(=O)O1 223364022 573732758 /nfs/dbraw/zinc/73/27/58/573732758.db2.gz OOZHNFUMDLJLHU-SSDOTTSWSA-N -1 0 174.152 0.777 10 0 ACAERM CC(C)(CC(=O)[O-])c1nc[nH]n1 108287779 573733110 /nfs/dbraw/zinc/73/31/10/573733110.db2.gz NWVPJINIMPFVER-UHFFFAOYSA-N -1 0 169.184 0.557 10 0 ACAERM CCOCc1coc(C(=O)[O-])n1 258110665 573733225 /nfs/dbraw/zinc/73/32/25/573733225.db2.gz JAKCMVDKFZMEBK-UHFFFAOYSA-N -1 0 171.152 0.909 10 0 ACAERM C/C=C/C(=O)N[C@@H](CC)CC(=O)[O-] 126959272 573733255 /nfs/dbraw/zinc/73/32/55/573733255.db2.gz HWYHMLGGFLJFKR-MZTFZBDOSA-N -1 0 185.223 0.932 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1COCCO1 144724908 573733332 /nfs/dbraw/zinc/73/33/32/573733332.db2.gz FEFJDPWOFVTTPX-NKWVEPMBSA-N -1 0 174.196 0.513 10 0 ACAERM CCC[C@@H]1[C@@H](C(=O)[O-])CC(=O)N1C 258895300 573733407 /nfs/dbraw/zinc/73/34/07/573733407.db2.gz UPCOUGXMGNQDLU-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@]1(CC(=O)[O-])CCCCNC1=O 258109528 573733451 /nfs/dbraw/zinc/73/34/51/573733451.db2.gz YSPAIRQXANDIDR-VIFPVBQESA-N -1 0 185.223 0.768 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@H]1COCCO1 144725116 573733536 /nfs/dbraw/zinc/73/35/36/573733536.db2.gz FEFJDPWOFVTTPX-RNFRBKRXSA-N -1 0 174.196 0.513 10 0 ACAERM C[C@]([NH3+])(C(=O)[O-])c1cccc(N)c1F 238489719 573733570 /nfs/dbraw/zinc/73/35/70/573733570.db2.gz ZKXITOOTRYALPJ-SECBINFHSA-N -1 0 198.197 0.666 10 0 ACAERM Cc1c(C(=O)[O-])cnc2nc[nH]c12 144753300 573733577 /nfs/dbraw/zinc/73/35/77/573733577.db2.gz VFECSRWXLOEFHF-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM C[C@]1(CC(=O)[O-])CCCCNC1=O 258109525 573733639 /nfs/dbraw/zinc/73/36/39/573733639.db2.gz YSPAIRQXANDIDR-SECBINFHSA-N -1 0 185.223 0.768 10 0 ACAERM O=C([O-])[C@@H]1[C@@H]2C[C@@H]2C(=O)N1C1CCC1 257859988 573733726 /nfs/dbraw/zinc/73/37/26/573733726.db2.gz QUPYYSQOVDBADZ-CSMHCCOUSA-N -1 0 195.218 0.470 10 0 ACAERM CC(=O)Cc1cc(C(=O)[O-])no1 108287683 573733877 /nfs/dbraw/zinc/73/38/77/573733877.db2.gz SDDJODIXTJHGPR-UHFFFAOYSA-N -1 0 169.136 0.504 10 0 ACAERM Nc1cc(=O)[nH]n1-c1nccs1 124985174 573733879 /nfs/dbraw/zinc/73/38/79/573733879.db2.gz JDRJAZMCDCVHAR-UHFFFAOYSA-N -1 0 182.208 0.617 10 0 ACAERM O=C([O-])[C@@H]1CCc2cc(O)cc(=O)n21 144714282 573733926 /nfs/dbraw/zinc/73/39/26/573733926.db2.gz KXPARYIOMWVPPP-ZETCQYMHSA-N -1 0 195.174 0.126 10 0 ACAERM CC[C@@H](C(=O)[O-])[C@@H]1COCCO1 144724757 573733999 /nfs/dbraw/zinc/73/39/99/573733999.db2.gz FEFJDPWOFVTTPX-RQJHMYQMSA-N -1 0 174.196 0.513 10 0 ACAERM C[C@]1(O)CC[C@@H](CC(=O)[O-])C(=O)O1 238489979 573734041 /nfs/dbraw/zinc/73/40/41/573734041.db2.gz OOSVXUZYORRURJ-YLWLKBPMSA-N -1 0 188.179 0.123 10 0 ACAERM CCOc1nc(C(=O)[O-])cn1C 257853989 573734247 /nfs/dbraw/zinc/73/42/47/573734247.db2.gz COPANDWYPUVSHF-UHFFFAOYSA-N -1 0 170.168 0.517 10 0 ACAERM C/C(=C\Cn1cncn1)C(=O)[O-] 84001777 573734639 /nfs/dbraw/zinc/73/46/39/573734639.db2.gz UNEFPERNEAPEHR-QHHAFSJGSA-N -1 0 167.168 0.309 10 0 ACAERM CO[C@H](/C=C\C(=O)[O-])C(C)(C)O 213581096 573734676 /nfs/dbraw/zinc/73/46/76/573734676.db2.gz QGQMJXQRWAPQKC-WWVFMHICSA-N -1 0 174.196 0.413 10 0 ACAERM C[C@@]1(CC(=O)[O-])CCOC(=O)O1 223364072 573734693 /nfs/dbraw/zinc/73/46/93/573734693.db2.gz OOZHNFUMDLJLHU-ZETCQYMHSA-N -1 0 174.152 0.777 10 0 ACAERM O=C([O-])c1nn2c(c1C1CC1)OCC2 257853483 573734879 /nfs/dbraw/zinc/73/48/79/573734879.db2.gz PNBJFJDCFCGDTO-UHFFFAOYSA-N -1 0 194.190 0.851 10 0 ACAERM Cc1nc(C(=O)[O-])[nH]c1[C@H]1CCOC1 238489553 573734751 /nfs/dbraw/zinc/73/47/51/573734751.db2.gz WRRUJASRRURZNS-LURJTMIESA-N -1 0 196.206 0.920 10 0 ACAERM CCOC[C@]1(C(=O)[O-])CCO[C@H]1C 126884518 573735986 /nfs/dbraw/zinc/73/59/86/573735986.db2.gz WROAVTIMSBRLQZ-IONNQARKSA-N -1 0 188.223 0.903 10 0 ACAERM Cc1cc(CO)ccc1NCC(=O)[O-] 238489447 573735917 /nfs/dbraw/zinc/73/59/17/573735917.db2.gz FZIBOZAVOGWJOR-UHFFFAOYSA-N -1 0 195.218 0.984 10 0 ACAERM O=C([O-])C[C@@H]1CC[C@@H]2CC(=O)N[C@@H]12 143247217 573736761 /nfs/dbraw/zinc/73/67/61/573736761.db2.gz OAGUUVUQUZGMKJ-QIOHGKGESA-N -1 0 183.207 0.376 10 0 ACAERM C[C@]([NH3+])(C(=O)[O-])c1ccc(O)c(N)c1 238488975 573736816 /nfs/dbraw/zinc/73/68/16/573736816.db2.gz AQIHPQQFVAINHF-SECBINFHSA-N -1 0 196.206 0.233 10 0 ACAERM Cc1cc2c([nH]1)C[NH2+][C@H]2C(=O)[O-] 238488942 573736837 /nfs/dbraw/zinc/73/68/37/573736837.db2.gz HVALIEHHDKDUDX-SSDOTTSWSA-N -1 0 166.180 0.552 10 0 ACAERM O=C([O-])CCN1CCSC1=S 144800496 573736878 /nfs/dbraw/zinc/73/68/78/573736878.db2.gz ZSECYCBNPYFKSH-UHFFFAOYSA-N -1 0 191.277 0.795 10 0 ACAERM CC(C)(C)n1nc(N)c(C(=O)[O-])c1N 257860209 573736924 /nfs/dbraw/zinc/73/69/24/573736924.db2.gz GNSIIUNRQVHGJH-UHFFFAOYSA-N -1 0 198.226 0.501 10 0 ACAERM CCn1ncc(CCC(=O)[O-])c1N 258114767 573738212 /nfs/dbraw/zinc/73/82/12/573738212.db2.gz VVTRHQLXVHUIJZ-UHFFFAOYSA-N -1 0 183.211 0.502 10 0 ACAERM C[C@]1(C(=O)[O-])CCS1 257860102 573737012 /nfs/dbraw/zinc/73/70/12/573737012.db2.gz VBWJAPDUZKKTNY-RXMQYKEDSA-N -1 0 132.184 0.967 10 0 ACAERM C[C@]1(c2noc(C(=O)[O-])n2)CCOC1 258114230 573737139 /nfs/dbraw/zinc/73/71/39/573737139.db2.gz OZGQOAWWEBGKET-QMMMGPOBSA-N -1 0 198.178 0.446 10 0 ACAERM CCC(=O)[C@H](C)S(=O)(=O)[O-] 143241136 573737247 /nfs/dbraw/zinc/73/72/47/573737247.db2.gz MSVQJCKAZWIRFB-BYPYZUCNSA-N -1 0 166.198 0.242 10 0 ACAERM C/C(=C\CN1CCOC1=O)C(=O)[O-] 84001835 573737263 /nfs/dbraw/zinc/73/72/63/573737263.db2.gz KWWXYXHTWAOVQT-QHHAFSJGSA-N -1 0 185.179 0.470 10 0 ACAERM C/C(=C\CN1CCCC1=O)C(=O)[O-] 84001758 573737288 /nfs/dbraw/zinc/73/72/88/573737288.db2.gz ORJCYSFRBCRTIN-QPJJXVBHSA-N -1 0 183.207 0.640 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2C[C@H]2C(=O)N1C1CCC1 257859991 573737359 /nfs/dbraw/zinc/73/73/59/573737359.db2.gz QUPYYSQOVDBADZ-RNJXMRFFSA-N -1 0 195.218 0.470 10 0 ACAERM CC(C)C[C@@H]([NH3+])c1c([O-])c(=O)c1=O 224993869 573737447 /nfs/dbraw/zinc/73/74/47/573737447.db2.gz HRZRACDMJWXWHO-RXMQYKEDSA-N -1 0 183.207 0.034 10 0 ACAERM C[C@@]1(c2noc(C(=O)[O-])n2)CCOC1 258114226 573737482 /nfs/dbraw/zinc/73/74/82/573737482.db2.gz OZGQOAWWEBGKET-MRVPVSSYSA-N -1 0 198.178 0.446 10 0 ACAERM C[C@@]1(C(=O)[O-])CCS1 257860105 573737542 /nfs/dbraw/zinc/73/75/42/573737542.db2.gz VBWJAPDUZKKTNY-YFKPBYRVSA-N -1 0 132.184 0.967 10 0 ACAERM O=C([O-])c1sncc1CO 257853413 573737568 /nfs/dbraw/zinc/73/75/68/573737568.db2.gz AEKJKLXUUYQINE-UHFFFAOYSA-N -1 0 159.166 0.334 10 0 ACAERM CCn1nc(C(=O)[O-])c2c1CCOC2 257859998 573737625 /nfs/dbraw/zinc/73/76/25/573737625.db2.gz QUTJDTVDRUYREH-UHFFFAOYSA-N -1 0 196.206 0.674 10 0 ACAERM C/C(=C\Cn1nc(C)nc1C)C(=O)[O-] 84001927 573737626 /nfs/dbraw/zinc/73/76/26/573737626.db2.gz INMCBTPQVUXJEJ-GQCTYLIASA-N -1 0 195.222 0.926 10 0 ACAERM Cn1nc(CC(F)F)cc1C(=O)[O-] 143210753 573737719 /nfs/dbraw/zinc/73/77/19/573737719.db2.gz JFUOANWCZSQEOI-UHFFFAOYSA-N -1 0 190.149 0.926 10 0 ACAERM O=Cc1nc2c(c(=O)[n-]1)CCSC2 257859982 573737871 /nfs/dbraw/zinc/73/78/71/573737871.db2.gz QUJLSUVWIBJDEN-UHFFFAOYSA-N -1 0 196.231 0.784 10 0 ACAERM C/C(=C/CN1CCN(C)C1=O)C(=O)[O-] 84001950 573738001 /nfs/dbraw/zinc/73/80/01/573738001.db2.gz XFXAGYVTNGVQKL-CLTKARDFSA-N -1 0 198.222 0.385 10 0 ACAERM O=C([O-])c1scc2[nH]c(=O)[nH]c12 108296492 573738005 /nfs/dbraw/zinc/73/80/05/573738005.db2.gz NDLVYGZEPMDWTB-UHFFFAOYSA-N -1 0 184.176 0.616 10 0 ACAERM NNc1ccc(C(=O)[O-])c(Cl)n1 223449810 573738158 /nfs/dbraw/zinc/73/81/58/573738158.db2.gz SMRRGDSEHLYPBJ-UHFFFAOYSA-N -1 0 187.586 0.719 10 0 ACAERM CC(C)C[C@H]([NH3+])c1c([O-])c(=O)c1=O 224993836 573740985 /nfs/dbraw/zinc/74/09/85/573740985.db2.gz HRZRACDMJWXWHO-YFKPBYRVSA-N -1 0 183.207 0.034 10 0 ACAERM CCC[C@H]1OC[C@@H](C(=O)[O-])O1 258420294 573739747 /nfs/dbraw/zinc/73/97/47/573739747.db2.gz DSNYBFUUKUDPEO-WDSKDSINSA-N -1 0 160.169 0.613 10 0 ACAERM CC(C)NC(=O)c1[nH]cnc1C(=O)[O-] 84021754 573739790 /nfs/dbraw/zinc/73/97/90/573739790.db2.gz XUPJXUQCAUJZMB-UHFFFAOYSA-N -1 0 197.194 0.246 10 0 ACAERM C[C@]12CC(=O)O[C@H]1CC[C@@H]2C(=O)[O-] 238500225 573739959 /nfs/dbraw/zinc/73/99/59/573739959.db2.gz VFNXQZNDUASMIV-QIOHGKGESA-N -1 0 184.191 0.803 10 0 ACAERM Nc1cccc2c(C(=O)[O-])ncn12 258115544 573739979 /nfs/dbraw/zinc/73/99/79/573739979.db2.gz FOOLBGPIPBKPLF-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM CCc1nc(=O)[n-]n1-c1nccs1 125004844 573740030 /nfs/dbraw/zinc/74/00/30/573740030.db2.gz UYHVHCUZYMEMEB-UHFFFAOYSA-N -1 0 196.235 0.992 10 0 ACAERM O=C([O-])C1CC(O)(C2CC2)C1 125004682 573740140 /nfs/dbraw/zinc/74/01/40/573740140.db2.gz GPVDFOBVZFBEOA-UHFFFAOYSA-N -1 0 156.181 0.622 10 0 ACAERM Cn1c(C(=O)[O-])c(Cl)[nH]c1=O 108291393 573740203 /nfs/dbraw/zinc/74/02/03/573740203.db2.gz BWEQRFNNDXCORU-UHFFFAOYSA-N -1 0 176.559 0.065 10 0 ACAERM CCCNC(=O)c1[nH]cnc1C(=O)[O-] 84021746 573740882 /nfs/dbraw/zinc/74/08/82/573740882.db2.gz LHHWNDIKROMGBW-UHFFFAOYSA-N -1 0 197.194 0.248 10 0 ACAERM Cn1c(Cl)c(C(=O)[O-])[nH]c1=O 108291390 573740304 /nfs/dbraw/zinc/74/03/04/573740304.db2.gz GNHIRLDVTDOFOG-UHFFFAOYSA-N -1 0 176.559 0.065 10 0 ACAERM C=CCNC(=S)N[C@@H](C)C(=O)[O-] 197067443 573740365 /nfs/dbraw/zinc/74/03/65/573740365.db2.gz VBMDSPIOCOVUGU-YFKPBYRVSA-N -1 0 188.252 0.110 10 0 ACAERM CC(=O)C[C@H](C)S(=O)(=O)[O-] 197681419 573740399 /nfs/dbraw/zinc/74/03/99/573740399.db2.gz NHJVSEVEIKUBGA-YFKPBYRVSA-N -1 0 166.198 0.242 10 0 ACAERM CCC[C@@H]1OC[C@@H](C(=O)[O-])O1 258420282 573740424 /nfs/dbraw/zinc/74/04/24/573740424.db2.gz DSNYBFUUKUDPEO-NTSWFWBYSA-N -1 0 160.169 0.613 10 0 ACAERM O=C([O-])c1ccc2c(=O)[nH]ccn12 108291767 573740490 /nfs/dbraw/zinc/74/04/90/573740490.db2.gz PIUAUPPFJPVXIU-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM Cc1nc(C(=O)[O-])c2n1C[C@@H](O)CC2 258115614 573740518 /nfs/dbraw/zinc/74/05/18/573740518.db2.gz FPQCOLHEQYOZFQ-LURJTMIESA-N -1 0 196.206 0.197 10 0 ACAERM CC(=O)C[C@@H](C)S(=O)(=O)[O-] 197681430 573740584 /nfs/dbraw/zinc/74/05/84/573740584.db2.gz NHJVSEVEIKUBGA-RXMQYKEDSA-N -1 0 166.198 0.242 10 0 ACAERM C[C@]12CC(=O)O[C@@H]1CC[C@@H]2C(=O)[O-] 238500095 573740590 /nfs/dbraw/zinc/74/05/90/573740590.db2.gz VFNXQZNDUASMIV-HCVRKRLWSA-N -1 0 184.191 0.803 10 0 ACAERM Cc1ccccc1-n1[nH]c(=O)[n-]c1=O 238502389 573740758 /nfs/dbraw/zinc/74/07/58/573740758.db2.gz AIVYEAVPAASCLO-UHFFFAOYSA-N -1 0 191.190 0.162 10 0 ACAERM O=C1[N-]C(=O)C(=C(Cl)Cl)N1 238500310 573740811 /nfs/dbraw/zinc/74/08/11/573740811.db2.gz GVOARJIJJVCUMW-UHFFFAOYSA-N -1 0 180.978 0.473 10 0 ACAERM CC(=O)NC1=C([O-])C(C)(C)OC1=O 238073892 573740824 /nfs/dbraw/zinc/74/08/24/573740824.db2.gz GEKSMBUZAOMTFN-UHFFFAOYSA-N -1 0 185.179 0.228 10 0 ACAERM CC(=O)Nc1cc(C(=O)[O-])nc(C)n1 238072572 573741137 /nfs/dbraw/zinc/74/11/37/573741137.db2.gz KBJUTJKLXJXVOS-UHFFFAOYSA-N -1 0 195.178 0.442 10 0 ACAERM O=C([O-])Cc1ccnc2nccn12 108291416 573741191 /nfs/dbraw/zinc/74/11/91/573741191.db2.gz CSOAPNOBJIVSPC-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])c1nc[nH]c1C(=O)NC1CC1 84021764 573741262 /nfs/dbraw/zinc/74/12/62/573741262.db2.gz FLWAPYNWVUZRIG-UHFFFAOYSA-N -1 0 195.178 0.000 10 0 ACAERM CC(=O)Nc1cc(C(=O)[O-])c(O)cn1 238072430 573741494 /nfs/dbraw/zinc/74/14/94/573741494.db2.gz LMNJZZKVRLKWLW-UHFFFAOYSA-N -1 0 196.162 0.444 10 0 ACAERM Cc1nc2ccc(C(=O)[O-])nn2c1F 238499966 573742402 /nfs/dbraw/zinc/74/24/02/573742402.db2.gz SGLHRYMWUGBUCG-UHFFFAOYSA-N -1 0 195.153 0.875 10 0 ACAERM O=C([O-])c1cnc2nncnc2c1 143242981 573741835 /nfs/dbraw/zinc/74/18/35/573741835.db2.gz WBMZEARQEHQVQT-UHFFFAOYSA-N -1 0 176.135 0.118 10 0 ACAERM Nc1ncc2[n-]c(=S)sc2n1 108296867 573741863 /nfs/dbraw/zinc/74/18/63/573741863.db2.gz WFWDUWDIGHAAJT-UHFFFAOYSA-N -1 0 184.249 0.957 10 0 ACAERM C[C@@]1(O)CC[C@H](CC(=O)[O-])C(=O)O1 238502400 573741868 /nfs/dbraw/zinc/74/18/68/573741868.db2.gz OOSVXUZYORRURJ-XRGYYRRGSA-N -1 0 188.179 0.123 10 0 ACAERM CC(=O)[C@H]1CCC(=O)C[C@H]1C(=O)[O-] 238071500 573741889 /nfs/dbraw/zinc/74/18/89/573741889.db2.gz JPXKDVRHHSMZKC-HTQZYQBOSA-N -1 0 184.191 0.645 10 0 ACAERM O=S(=O)([O-])C1CCC(O)CC1 143191225 573741890 /nfs/dbraw/zinc/74/18/90/573741890.db2.gz WUODKTLXJOOQEJ-UHFFFAOYSA-N -1 0 180.225 0.178 10 0 ACAERM CC[C@@H](C)[C@@H]([NH3+])c1c([O-])c(=O)c1=O 224993996 573741935 /nfs/dbraw/zinc/74/19/35/573741935.db2.gz TZVNDQIHAKZSAO-INEUFUBQSA-N -1 0 183.207 0.034 10 0 ACAERM O=C([O-])c1[nH]c(=O)n2ccccc12 108291763 573741989 /nfs/dbraw/zinc/74/19/89/573741989.db2.gz ZJNVPHYKCRDNPD-UHFFFAOYSA-N -1 0 178.147 0.326 10 0 ACAERM C[C@]12CC(=O)O[C@H]1C[C@@H]2C(=O)[O-] 238500277 573742039 /nfs/dbraw/zinc/74/20/39/573742039.db2.gz BYCIPEBLJAJGPA-GLDDHUGJSA-N -1 0 170.164 0.413 10 0 ACAERM CC[C@H](C)[C@H]([NH3+])c1c([O-])c(=O)c1=O 224993958 573742108 /nfs/dbraw/zinc/74/21/08/573742108.db2.gz TZVNDQIHAKZSAO-NJGYIYPDSA-N -1 0 183.207 0.034 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)COCC2 257859220 573742278 /nfs/dbraw/zinc/74/22/78/573742278.db2.gz QQNYSGORWIFENF-UHFFFAOYSA-N -1 0 194.190 0.176 10 0 ACAERM C[C@]1(O)C=C(C(=O)[O-])CCC1 238500053 573742289 /nfs/dbraw/zinc/74/22/89/573742289.db2.gz LJDRCSYZQQDTKD-MRVPVSSYSA-N -1 0 156.181 0.932 10 0 ACAERM C[C@]12CC(=O)O[C@@H]1C[C@@H]2C(=O)[O-] 238500143 573742362 /nfs/dbraw/zinc/74/23/62/573742362.db2.gz BYCIPEBLJAJGPA-OKMMGKLZSA-N -1 0 170.164 0.413 10 0 ACAERM Cc1nc(=O)n(C2CC2)cc1C(=O)[O-] 259174788 573743191 /nfs/dbraw/zinc/74/31/91/573743191.db2.gz WPEPCRIRDDHXFM-UHFFFAOYSA-N -1 0 194.190 0.585 10 0 ACAERM CN1C[C@H]2C[C@@H](C(=O)[O-])CCN2C1=O 257861007 573743412 /nfs/dbraw/zinc/74/34/12/573743412.db2.gz OREVDIRRYUQEQJ-NKWVEPMBSA-N -1 0 198.222 0.217 10 0 ACAERM CCC[C@@H]1OC[C@H](C(=O)[O-])O1 258420285 573743441 /nfs/dbraw/zinc/74/34/41/573743441.db2.gz DSNYBFUUKUDPEO-PHDIDXHHSA-N -1 0 160.169 0.613 10 0 ACAERM O=C([O-])[C@H]1O[C@@H]1c1ccc(O)c(O)c1 144892099 573743640 /nfs/dbraw/zinc/74/36/40/573743640.db2.gz CZVNAVGFGRQPSE-SFYZADRCSA-N -1 0 196.158 0.622 10 0 ACAERM C[C@H]1CCn2nc(CC(=O)[O-])nc2N1 235642782 573743705 /nfs/dbraw/zinc/74/37/05/573743705.db2.gz YCGUIOGJXDVFGD-YFKPBYRVSA-N -1 0 196.210 0.109 10 0 ACAERM CC[C@H](NC(=O)NC1CC1)C(=O)[O-] 40529031 573743758 /nfs/dbraw/zinc/74/37/58/573743758.db2.gz ATKIIJRFBNRBAI-LURJTMIESA-N -1 0 186.211 0.311 10 0 ACAERM COc1cccc([C@@H](ON)C(=O)[O-])c1 257860949 573744305 /nfs/dbraw/zinc/74/43/05/573744305.db2.gz QZFBQTSOZYFZCN-MRVPVSSYSA-N -1 0 197.190 0.711 10 0 ACAERM CNC(=O)Nc1c[nH]c(C)c1C(=O)[O-] 125017295 573743785 /nfs/dbraw/zinc/74/37/85/573743785.db2.gz ZYJUTWSHPPFITH-UHFFFAOYSA-N -1 0 197.194 0.773 10 0 ACAERM CN1C[C@@H]2C[C@@H](C(=O)[O-])CCN2C1=O 257861006 573743889 /nfs/dbraw/zinc/74/38/89/573743889.db2.gz OREVDIRRYUQEQJ-BQBZGAKWSA-N -1 0 198.222 0.217 10 0 ACAERM COc1ccc(NCC(=O)[O-])c(N)c1 125020688 573743903 /nfs/dbraw/zinc/74/39/03/573743903.db2.gz NKTUCUGKZBJEKF-UHFFFAOYSA-N -1 0 196.206 0.774 10 0 ACAERM C[C@@]1(O)CC[C@@H](CC(=O)[O-])C(=O)O1 238501833 573743980 /nfs/dbraw/zinc/74/39/80/573743980.db2.gz OOSVXUZYORRURJ-XNCJUZBTSA-N -1 0 188.179 0.123 10 0 ACAERM CN1C[C@H]2C[C@H](C(=O)[O-])CCN2C1=O 257861008 573744062 /nfs/dbraw/zinc/74/40/62/573744062.db2.gz OREVDIRRYUQEQJ-RNFRBKRXSA-N -1 0 198.222 0.217 10 0 ACAERM CC(=O)n1[n-]c(-c2ccco2)cc1=O 238061150 573744065 /nfs/dbraw/zinc/74/40/65/573744065.db2.gz YWYXLMLQLMXMEH-UHFFFAOYSA-N -1 0 192.174 0.763 10 0 ACAERM O=C([O-])CC1=CCS(=O)(=O)CC1 257860943 573744066 /nfs/dbraw/zinc/74/40/66/573744066.db2.gz QZAMKMHXAIBITF-UHFFFAOYSA-N -1 0 190.220 0.206 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@H](O)c1ccccc1 238337320 573744098 /nfs/dbraw/zinc/74/40/98/573744098.db2.gz DHTJKWHIXFWYML-RKDXNWHRSA-N -1 0 196.202 0.820 10 0 ACAERM CN1C[C@@H]2C[C@H](C(=O)[O-])CCN2C1=O 257861009 573744167 /nfs/dbraw/zinc/74/41/67/573744167.db2.gz OREVDIRRYUQEQJ-RQJHMYQMSA-N -1 0 198.222 0.217 10 0 ACAERM Cc1[nH]cc(NC(N)=O)c1C(=O)[O-] 125015086 573744211 /nfs/dbraw/zinc/74/42/11/573744211.db2.gz FHWDFGAMDVTUND-UHFFFAOYSA-N -1 0 183.167 0.512 10 0 ACAERM CC(=O)O[C@@H]1C[C@H](C(=O)[O-])O[C@@H]1C 238501176 573745167 /nfs/dbraw/zinc/74/51/67/573745167.db2.gz FKMONRPEILAMMJ-QPPQHZFASA-N -1 0 188.179 0.180 10 0 ACAERM Cc1cccc(C(=O)C(=O)[O-])c1N 238500979 573745139 /nfs/dbraw/zinc/74/51/39/573745139.db2.gz RDKBWZSIPVGMGP-UHFFFAOYSA-N -1 0 179.175 0.845 10 0 ACAERM Cc1nc2ccc(N)cc2c(=O)n1[O-] 238501615 573745054 /nfs/dbraw/zinc/74/50/54/573745054.db2.gz JUXZYFDXQAJQHQ-UHFFFAOYSA-N -1 0 191.190 0.524 10 0 ACAERM COC[C@@H](Cc1ccncc1)C(=O)[O-] 11633033 573746991 /nfs/dbraw/zinc/74/69/91/573746991.db2.gz BNRDJDPSXXVIIU-SECBINFHSA-N -1 0 195.218 0.971 10 0 ACAERM Cn1c(C(=O)[O-])c(C2CC2)n(C)c1=O 108305954 573748756 /nfs/dbraw/zinc/74/87/56/573748756.db2.gz CJFQXYQXVJDTSE-UHFFFAOYSA-N -1 0 196.206 0.299 10 0 ACAERM CC(=O)[C@H](O)[C@H]1[C@@H](C(=O)[O-])C1(C)C 238066772 573749825 /nfs/dbraw/zinc/74/98/25/573749825.db2.gz IPQQXAMWBCLGPM-VQVTYTSYSA-N -1 0 186.207 0.293 10 0 ACAERM C/C=C/[C@H]1NC(=O)O[C@H]1C(=O)[O-] 238062932 573748631 /nfs/dbraw/zinc/74/86/31/573748631.db2.gz SCHNPXZPBKGUGY-BKDNXVRYSA-N -1 0 171.152 0.124 10 0 ACAERM CC(O)=C1C(=O)OC(C)=C1C(=O)[O-] 238067946 573748718 /nfs/dbraw/zinc/74/87/18/573748718.db2.gz FPZAACANALANOV-RXMQYKEDSA-N -1 0 184.147 0.107 10 0 ACAERM CC1C[NH+](C[C@H]2CC[C@H](C(=O)[O-])O2)C1 87044612 573748851 /nfs/dbraw/zinc/74/88/51/573748851.db2.gz SGCDUYJAAIIMPJ-RKDXNWHRSA-N -1 0 199.250 0.570 10 0 ACAERM CC(=O)O[C@@H]1CCC[C@H]1C(=O)[O-] 238062753 573748989 /nfs/dbraw/zinc/74/89/89/573748989.db2.gz GCYHTHPAMNQDBC-RNFRBKRXSA-N -1 0 172.180 0.803 10 0 ACAERM CC[C@H](CC(=O)[O-])N1C(=O)CCC1=O 127042660 573749112 /nfs/dbraw/zinc/74/91/12/573749112.db2.gz WVEKNBFHXONVRD-ZCFIWIBFSA-N -1 0 199.206 0.389 10 0 ACAERM CC[C@H](CC(=O)[O-])N1C(=O)C=CC1=O 127042189 573749120 /nfs/dbraw/zinc/74/91/20/573749120.db2.gz GNHOSDNMSCXVLI-ZCFIWIBFSA-N -1 0 197.190 0.165 10 0 ACAERM CC(=O)[C@H](O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 238066264 573749788 /nfs/dbraw/zinc/74/97/88/573749788.db2.gz IPQQXAMWBCLGPM-ACZMJKKPSA-N -1 0 186.207 0.293 10 0 ACAERM CC(=O)C1=C([O-])C(C)(C)CC1=O 238067432 573749220 /nfs/dbraw/zinc/74/92/20/573749220.db2.gz JLESPKZOVNCCFF-ZETCQYMHSA-N -1 0 168.192 0.760 10 0 ACAERM CC1C[NH+](C[C@@H]2CC[C@H](C(=O)[O-])O2)C1 87044610 573749236 /nfs/dbraw/zinc/74/92/36/573749236.db2.gz SGCDUYJAAIIMPJ-DTWKUNHWSA-N -1 0 199.250 0.570 10 0 ACAERM C[C@@]1(CCC(=O)[O-])COC(=O)N1 257863730 573749302 /nfs/dbraw/zinc/74/93/02/573749302.db2.gz CXMQUGHAZSIOOB-SSDOTTSWSA-N -1 0 173.168 0.350 10 0 ACAERM CC(=O)O[C@@H]1CC[C@H]1C(=O)[O-] 238066195 573749488 /nfs/dbraw/zinc/74/94/88/573749488.db2.gz MSGZCXBYBSZBBX-PHDIDXHHSA-N -1 0 158.153 0.413 10 0 ACAERM CC(C)c1c(C(=O)[O-])n(C)c(=O)n1C 108309245 573749523 /nfs/dbraw/zinc/74/95/23/573749523.db2.gz QSILTHYXIDDXTE-UHFFFAOYSA-N -1 0 198.222 0.545 10 0 ACAERM O=CNCc1ccc(C(=O)[O-])o1 87043358 573749560 /nfs/dbraw/zinc/74/95/60/573749560.db2.gz ZOUGEMNQJAOHHD-UHFFFAOYSA-N -1 0 169.136 0.224 10 0 ACAERM O=C([O-])C1CC(O)([C@H]2CCOC2)C1 125030695 573749683 /nfs/dbraw/zinc/74/96/83/573749683.db2.gz HTRRICJJKOYJPA-CRMOQAEOSA-N -1 0 186.207 0.249 10 0 ACAERM CC1C[NH+](C[C@@H]2CC[C@@H](C(=O)[O-])O2)C1 87044614 573752343 /nfs/dbraw/zinc/75/23/43/573752343.db2.gz SGCDUYJAAIIMPJ-IUCAKERBSA-N -1 0 199.250 0.570 10 0 ACAERM C[C@@]1(O)[N-]C(=S)S[C@H]1CCO 238504862 573752347 /nfs/dbraw/zinc/75/23/47/573752347.db2.gz IIMQNJFQWDFBIQ-NJGYIYPDSA-N -1 0 193.293 0.067 10 0 ACAERM CCc1cc(C(=O)[O-])c(OC)nn1 257865916 573752483 /nfs/dbraw/zinc/75/24/83/573752483.db2.gz CJKJDEOEZMYTOR-UHFFFAOYSA-N -1 0 182.179 0.746 10 0 ACAERM CC(=O)O[C@H]1C=CC[C@H](C(=O)[O-])C1 238068295 573752627 /nfs/dbraw/zinc/75/26/27/573752627.db2.gz DRKRWJRSHVMYHH-YUMQZZPRSA-N -1 0 184.191 0.969 10 0 ACAERM CN(CCCCCC(=O)[O-])C(N)=O 238342434 573752801 /nfs/dbraw/zinc/75/28/01/573752801.db2.gz PITNYQPFVIRYCJ-UHFFFAOYSA-N -1 0 188.227 0.642 10 0 ACAERM CCOCc1nc(=S)o[n-]1 84065234 573758775 /nfs/dbraw/zinc/75/87/75/573758775.db2.gz NAFDCGOSLUBAKT-UHFFFAOYSA-N -1 0 160.198 0.895 10 0 ACAERM CCn1cc(C(=O)[O-])nc1NC 257867183 573757730 /nfs/dbraw/zinc/75/77/30/573757730.db2.gz HFKWIMHAENRNMD-UHFFFAOYSA-N -1 0 169.184 0.643 10 0 ACAERM Cc1cc(SCC(=O)[O-])n[nH]1 238505071 573757790 /nfs/dbraw/zinc/75/77/90/573757790.db2.gz DKMNZAOIRBWGLS-UHFFFAOYSA-N -1 0 172.209 0.895 10 0 ACAERM CCc1[n-]n(C)c(=O)c1CCO 257867133 573757881 /nfs/dbraw/zinc/75/78/81/573757881.db2.gz CMCVVGYBIXNAIP-UHFFFAOYSA-N -1 0 170.212 0.223 10 0 ACAERM O=C([O-])CCc1cc(CO)on1 79185518 573758025 /nfs/dbraw/zinc/75/80/25/573758025.db2.gz KFIJSTLVXVIKJY-UHFFFAOYSA-N -1 0 171.152 0.184 10 0 ACAERM C[S@](=O)c1cc(F)c([O-])cn1 238506590 573758128 /nfs/dbraw/zinc/75/81/28/573758128.db2.gz OIRLBHKAXFJVEG-NSHDSACASA-N -1 0 175.184 0.664 10 0 ACAERM O=C([O-])[C@H](O)c1c(O)cccc1O 258121157 573758522 /nfs/dbraw/zinc/75/85/22/573758522.db2.gz QNZJSJOCWSERAG-SSDOTTSWSA-N -1 0 184.147 0.216 10 0 ACAERM O=C([O-])c1nnc(-n2ccnc2)s1 257867527 573758562 /nfs/dbraw/zinc/75/85/62/573758562.db2.gz SKMVNKHAQHLFHL-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])[C@@H](O)c1c(O)cccc1O 258121158 573758583 /nfs/dbraw/zinc/75/85/83/573758583.db2.gz QNZJSJOCWSERAG-ZETCQYMHSA-N -1 0 184.147 0.216 10 0 ACAERM CCc1cnnc(C[C@H](C)C(=O)[O-])n1 257868191 573758734 /nfs/dbraw/zinc/75/87/34/573758734.db2.gz SNHXLEVZYCAZJE-LURJTMIESA-N -1 0 195.222 0.697 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1ccc[nH]1 258916143 573758782 /nfs/dbraw/zinc/75/87/82/573758782.db2.gz JYFBNUPQVRNONW-ONEGZZNKSA-N -1 0 180.163 0.594 10 0 ACAERM Nc1cc(C(=O)[O-])sn1 258117126 573758951 /nfs/dbraw/zinc/75/89/51/573758951.db2.gz MBKIDJZKDBVNSX-UHFFFAOYSA-N -1 0 144.155 0.424 10 0 ACAERM Nc1[nH]ccc1C(=O)[S-] 257866320 573759081 /nfs/dbraw/zinc/75/90/81/573759081.db2.gz DJAAPRPTBPSDJV-UHFFFAOYSA-N -1 0 142.183 0.667 10 0 ACAERM CC(=O)O[C@@H]1C[C@@H](C(=O)[O-])O[C@@H]1C 238506421 573759031 /nfs/dbraw/zinc/75/90/31/573759031.db2.gz FKMONRPEILAMMJ-QXRNQMCJSA-N -1 0 188.179 0.180 10 0 ACAERM CC(C)C1(O)CC(C(=O)[O-])C1 125048033 573759743 /nfs/dbraw/zinc/75/97/43/573759743.db2.gz JBGMRWXFAGXFJU-UHFFFAOYSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@@H](C)[C@H](NC(=O)NC)C(=O)[O-] 40530224 573761397 /nfs/dbraw/zinc/76/13/97/573761397.db2.gz QCPFMIOTWDFHKK-RITPCOANSA-N -1 0 188.227 0.415 10 0 ACAERM CC[C@H](C)[C@@H](NC(=O)NC)C(=O)[O-] 40530230 573763081 /nfs/dbraw/zinc/76/30/81/573763081.db2.gz QCPFMIOTWDFHKK-NTSWFWBYSA-N -1 0 188.227 0.415 10 0 ACAERM CCO[C@H](COCC(F)F)C(=O)[O-] 130999208 573760705 /nfs/dbraw/zinc/76/07/05/573760705.db2.gz POKGWIMCCIBKDH-RXMQYKEDSA-N -1 0 198.165 0.758 10 0 ACAERM CCO[C@@H](COCC(F)F)C(=O)[O-] 130999016 573760865 /nfs/dbraw/zinc/76/08/65/573760865.db2.gz POKGWIMCCIBKDH-YFKPBYRVSA-N -1 0 198.165 0.758 10 0 ACAERM O=C([O-])c1c(C2CC2)cn[nH]c1=O 257868692 573760933 /nfs/dbraw/zinc/76/09/33/573760933.db2.gz CRFUGTJYPIGPFE-UHFFFAOYSA-N -1 0 180.163 0.758 10 0 ACAERM NO[C@H](CC(=O)[O-])c1ccc(O)cc1 257869018 573760955 /nfs/dbraw/zinc/76/09/55/573760955.db2.gz SPQPBNNVDMFYNS-MRVPVSSYSA-N -1 0 197.190 0.798 10 0 ACAERM O=C([O-])Cn1cnc(C2CC2)n1 108332261 573760961 /nfs/dbraw/zinc/76/09/61/573760961.db2.gz WBYARDLZGBEPCW-UHFFFAOYSA-N -1 0 167.168 0.240 10 0 ACAERM CCn1c(CCC(=O)[O-])cccc1=O 257869011 573761172 /nfs/dbraw/zinc/76/11/72/573761172.db2.gz SPLNBLXRVOWBLS-UHFFFAOYSA-N -1 0 195.218 0.885 10 0 ACAERM O=C([O-])C1(C2CC2)CC(O)C1 259184816 573761184 /nfs/dbraw/zinc/76/11/84/573761184.db2.gz IKGUYCMJRHEJCX-UHFFFAOYSA-N -1 0 156.181 0.622 10 0 ACAERM O=C1[N-]C(=O)N([C@@H]2CC=CCC2)C1=O 84080551 573761508 /nfs/dbraw/zinc/76/15/08/573761508.db2.gz BYAJTVQRKKKLIN-ZCFIWIBFSA-N -1 0 194.190 0.174 10 0 ACAERM O=C([O-])/C=C/C(=O)N[C@@H]1CC=CCC1 84066481 573761555 /nfs/dbraw/zinc/76/15/55/573761555.db2.gz NXNAOUUNTWLLAP-HYDMIIDASA-N -1 0 195.218 0.852 10 0 ACAERM NO[C@@H](CC(=O)[O-])c1ccc(O)cc1 257869019 573761607 /nfs/dbraw/zinc/76/16/07/573761607.db2.gz SPQPBNNVDMFYNS-QMMMGPOBSA-N -1 0 197.190 0.798 10 0 ACAERM CC(C)Cn1cnc(=O)c(C(=O)[O-])c1 257869876 573761614 /nfs/dbraw/zinc/76/16/14/573761614.db2.gz ICQXGOUFRAJIFD-UHFFFAOYSA-N -1 0 196.206 0.598 10 0 ACAERM C[S@](=O)c1ccc(O)c(CO)c1 238507002 573761764 /nfs/dbraw/zinc/76/17/64/573761764.db2.gz BUJGGWSSLKGOMB-LBPRGKRZSA-N -1 0 186.232 0.622 10 0 ACAERM O=C([O-])CC(=O)N[C@@H]1CC=CCC1 84080573 573761811 /nfs/dbraw/zinc/76/18/11/573761811.db2.gz YPOSJYNTPQHDLM-SSDOTTSWSA-N -1 0 183.207 0.686 10 0 ACAERM O=C([O-])CC(=O)N[C@H]1CC=CCC1 84080574 573765852 /nfs/dbraw/zinc/76/58/52/573765852.db2.gz YPOSJYNTPQHDLM-ZETCQYMHSA-N -1 0 183.207 0.686 10 0 ACAERM CCn1nc(CO)cc1C(=O)[O-] 257869595 573761916 /nfs/dbraw/zinc/76/19/16/573761916.db2.gz DXEZJZKJWWABGG-UHFFFAOYSA-N -1 0 170.168 0.094 10 0 ACAERM Cc1nc([S@](C)=O)ccc1O 238506987 573761962 /nfs/dbraw/zinc/76/19/62/573761962.db2.gz SBPFOECOEWRDPJ-NSHDSACASA-N -1 0 171.221 0.833 10 0 ACAERM O=C([O-])/C=C/C(=O)N[C@H]1CC=CCC1 84066482 573762169 /nfs/dbraw/zinc/76/21/69/573762169.db2.gz NXNAOUUNTWLLAP-CZEYKFRCSA-N -1 0 195.218 0.852 10 0 ACAERM O=C([O-])Cc1cccc(CO)c1O 258123839 573762305 /nfs/dbraw/zinc/76/23/05/573762305.db2.gz QUPBHXPEYMCAKD-UHFFFAOYSA-N -1 0 182.175 0.512 10 0 ACAERM CCc1nc(CC(=O)[O-])nn1C 108332728 573762313 /nfs/dbraw/zinc/76/23/13/573762313.db2.gz MVHJVPMWRWNBGX-UHFFFAOYSA-N -1 0 169.184 0.005 10 0 ACAERM Cn1ccc(C(=O)[S-])c1N 257869611 573762388 /nfs/dbraw/zinc/76/23/88/573762388.db2.gz DXJAUTVXIWXYCI-UHFFFAOYSA-N -1 0 156.210 0.677 10 0 ACAERM CCCn1[n-]cc(CCO)c1=O 258123700 573762614 /nfs/dbraw/zinc/76/26/14/573762614.db2.gz WISBJJVQBLEHJD-UHFFFAOYSA-N -1 0 170.212 0.534 10 0 ACAERM C[S@](=O)c1ccc(N)c(C(=O)[O-])c1 238506891 573762624 /nfs/dbraw/zinc/76/26/24/573762624.db2.gz LMRUHMMEWZYJBY-ZDUSSCGKSA-N -1 0 199.231 0.704 10 0 ACAERM O=Cc1nc2c(c(=O)[n-]1)CCOCC2 257870237 573762781 /nfs/dbraw/zinc/76/27/81/573762781.db2.gz SUGIJCSLLUDAJU-UHFFFAOYSA-N -1 0 194.190 0.110 10 0 ACAERM Nc1cc(C(=O)[O-])nn1C(F)(F)F 257869002 573763213 /nfs/dbraw/zinc/76/32/13/573763213.db2.gz SPKAPRTYVDQSNL-UHFFFAOYSA-N -1 0 195.100 0.640 10 0 ACAERM CCc1cnc(CC(=O)[O-])nc1 108332138 573763255 /nfs/dbraw/zinc/76/32/55/573763255.db2.gz LSMNDTOCDUKPLC-UHFFFAOYSA-N -1 0 166.180 0.666 10 0 ACAERM Cc1nc(C(=O)[O-])c2occn12 238508291 573763444 /nfs/dbraw/zinc/76/34/44/573763444.db2.gz MBNJSURFOAXTRT-UHFFFAOYSA-N -1 0 166.136 0.934 10 0 ACAERM CNc1cc(N(C)CC(=O)[O-])ncn1 258926574 573767093 /nfs/dbraw/zinc/76/70/93/573767093.db2.gz JGVBKSQDVKTVRY-UHFFFAOYSA-N -1 0 196.210 0.039 10 0 ACAERM CC(C)n1ncc(O)c1C(=O)[O-] 258419393 573764592 /nfs/dbraw/zinc/76/45/92/573764592.db2.gz JDBQOANLEYNIFO-UHFFFAOYSA-N -1 0 170.168 0.868 10 0 ACAERM COc1c(O)cc(C(=O)[O-])c(C)c1N 257870287 573764683 /nfs/dbraw/zinc/76/46/83/573764683.db2.gz SVSVQJRKXHJXJU-UHFFFAOYSA-N -1 0 197.190 0.990 10 0 ACAERM Cc1n[n-]c2c(c1=O)CCCC2 238507202 573764808 /nfs/dbraw/zinc/76/48/08/573764808.db2.gz OQBZGABNTBYBMA-UHFFFAOYSA-N -1 0 164.208 0.957 10 0 ACAERM COc1ccc(O)cc1C(=O)C(=O)[O-] 258123850 573764845 /nfs/dbraw/zinc/76/48/45/573764845.db2.gz QURQAQWVEUVOKX-UHFFFAOYSA-N -1 0 196.158 0.668 10 0 ACAERM CSCc1c[nH]c(C(=O)[O-])n1 258123455 573764922 /nfs/dbraw/zinc/76/49/22/573764922.db2.gz JSCNVYNRJZKDSU-UHFFFAOYSA-N -1 0 172.209 0.971 10 0 ACAERM O=C([O-])c1cnc([C@H]2COCCN2)o1 257870226 573765036 /nfs/dbraw/zinc/76/50/36/573765036.db2.gz STHNFHSWKQUICN-RXMQYKEDSA-N -1 0 198.178 0.034 10 0 ACAERM O=C([O-])[C@H](C1CC1)n1ccnc1 84091702 573767002 /nfs/dbraw/zinc/76/70/02/573767002.db2.gz GDIKNAFVJNRAHS-ZETCQYMHSA-N -1 0 166.180 0.919 10 0 ACAERM O=C([O-])CN1CC2(CCCC2)OC1=O 257869846 573765529 /nfs/dbraw/zinc/76/55/29/573765529.db2.gz QGZPNASCYHMXMM-UHFFFAOYSA-N -1 0 199.206 0.836 10 0 ACAERM O=C1[N-]C(=O)N([C@H]2CC=CCC2)C1=O 84080552 573765617 /nfs/dbraw/zinc/76/56/17/573765617.db2.gz BYAJTVQRKKKLIN-LURJTMIESA-N -1 0 194.190 0.174 10 0 ACAERM Cc1ccc2[nH]c(=O)[nH]c2c1C(=O)[O-] 238507309 573765923 /nfs/dbraw/zinc/76/59/23/573765923.db2.gz OBQLMKRVUOHYGN-UHFFFAOYSA-N -1 0 192.174 0.863 10 0 ACAERM CC[C@@H](C)N(CC(=O)[O-])C(=O)NC 40530374 573766143 /nfs/dbraw/zinc/76/61/43/573766143.db2.gz KYNKKRBDCTXHBF-ZCFIWIBFSA-N -1 0 188.227 0.511 10 0 ACAERM O=C([O-])Cc1nc(C(F)(F)F)n[nH]1 108341617 573766170 /nfs/dbraw/zinc/76/61/70/573766170.db2.gz YVZNOXPBCMDNFE-UHFFFAOYSA-N -1 0 195.100 0.451 10 0 ACAERM COc1n[nH]c2c1COC[C@H]2C(=O)[O-] 257871291 573766352 /nfs/dbraw/zinc/76/63/52/573766352.db2.gz SZDAYFIVFZFCBD-RXMQYKEDSA-N -1 0 198.178 0.117 10 0 ACAERM CC(=O)O[C@H]1CCC(=O)CC1=O 238091832 573766333 /nfs/dbraw/zinc/76/63/33/573766333.db2.gz VEFYQOOBOFRAIZ-QMMMGPOBSA-N -1 0 170.164 0.240 10 0 ACAERM CNC(=O)N(CCC(=O)[O-])C(C)C 40530350 573766446 /nfs/dbraw/zinc/76/64/46/573766446.db2.gz YQKKOXAAKWQCCO-UHFFFAOYSA-N -1 0 188.227 0.511 10 0 ACAERM O=C1C(CO)C([O-])=NN1C1CCCC1 257872716 573767035 /nfs/dbraw/zinc/76/70/35/573767035.db2.gz INDGWIKOGHTWIA-UHFFFAOYSA-N -1 0 198.222 0.902 10 0 ACAERM NOC[C@@H](C(=O)[O-])c1ccccc1O 257871341 573766693 /nfs/dbraw/zinc/76/66/93/573766693.db2.gz TTWMCKYBMQCGLH-SSDOTTSWSA-N -1 0 197.190 0.451 10 0 ACAERM NOC[C@H](C(=O)[O-])c1ccccc1O 257871342 573766805 /nfs/dbraw/zinc/76/68/05/573766805.db2.gz TTWMCKYBMQCGLH-ZETCQYMHSA-N -1 0 197.190 0.451 10 0 ACAERM C[S@](=O)[C@@H](C(=O)[O-])C1CC1 84092321 573766978 /nfs/dbraw/zinc/76/69/78/573766978.db2.gz WARFOJLFOJZCNZ-GPXNAGAYSA-N -1 0 162.210 0.228 10 0 ACAERM CNC(=O)N(CCC(=O)[O-])C1CC1 40530327 573766992 /nfs/dbraw/zinc/76/69/92/573766992.db2.gz RDYWMEZXDINSLD-UHFFFAOYSA-N -1 0 186.211 0.265 10 0 ACAERM O=C([O-])[C@@H](C1CC1)n1cccn1 84091681 573766994 /nfs/dbraw/zinc/76/69/94/573766994.db2.gz KVDKGEXKXBBRMO-SSDOTTSWSA-N -1 0 166.180 0.919 10 0 ACAERM COCCO[C@H](C(=O)[O-])C1CC1 84089642 573768864 /nfs/dbraw/zinc/76/88/64/573768864.db2.gz RNRMSSDOTQRUJX-ZETCQYMHSA-N -1 0 174.196 0.513 10 0 ACAERM Nc1sncc1C(=O)[S-] 257872300 573768998 /nfs/dbraw/zinc/76/89/98/573768998.db2.gz FOSISOVYVIPNPM-UHFFFAOYSA-N -1 0 160.223 0.795 10 0 ACAERM C[C@H](CCC(=O)[O-])CNC=O 131143428 573770135 /nfs/dbraw/zinc/77/01/35/573770135.db2.gz AIUVWVJUMYLGOG-ZCFIWIBFSA-N -1 0 159.185 0.233 10 0 ACAERM CC1(C)CCN(CCC(=O)[O-])C1=O 108337853 573770087 /nfs/dbraw/zinc/77/00/87/573770087.db2.gz SVPAFWZSYAHKDQ-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM CC(C)C[C@H]1OC[C@H](C(=O)[O-])O1 258422472 573771131 /nfs/dbraw/zinc/77/11/31/573771131.db2.gz DVLPSRXLPZTFIC-RQJHMYQMSA-N -1 0 174.196 0.859 10 0 ACAERM Cn1cc(F)c(C(=O)[O-])c1 108365472 573771274 /nfs/dbraw/zinc/77/12/74/573771274.db2.gz ORLZMLSNBTYBDU-UHFFFAOYSA-N -1 0 143.117 0.862 10 0 ACAERM CC[S@@](=O)[C@H](C(=O)[O-])C1CC1 84092083 573771309 /nfs/dbraw/zinc/77/13/09/573771309.db2.gz OKMAFGOEBUFHAI-KGFZYKRKSA-N -1 0 176.237 0.618 10 0 ACAERM O=C([O-])COC1CSC1 108366464 573771365 /nfs/dbraw/zinc/77/13/65/573771365.db2.gz WMYRBWHBBHAIEG-UHFFFAOYSA-N -1 0 148.183 0.203 10 0 ACAERM O=C([O-])[C@@H](C1CC1)n1cncn1 84091693 573771578 /nfs/dbraw/zinc/77/15/78/573771578.db2.gz CQMLJXRKJPYMGC-ZCFIWIBFSA-N -1 0 167.168 0.314 10 0 ACAERM CC(C)CC1=C([O-])COC1=O 100113675 573771709 /nfs/dbraw/zinc/77/17/09/573771709.db2.gz VSRBNSSLODQKGQ-ZCFIWIBFSA-N -1 0 156.181 0.775 10 0 ACAERM O=C1CN2C=CC(C(=O)[O-])=CC2=N1 84251189 573772267 /nfs/dbraw/zinc/77/22/67/573772267.db2.gz FFJLDOWFLBPBLT-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM C[S@](=O)[C@H](C(=O)[O-])C1CC1 84092314 573771932 /nfs/dbraw/zinc/77/19/32/573771932.db2.gz WARFOJLFOJZCNZ-XUOSJQGZSA-N -1 0 162.210 0.228 10 0 ACAERM Cc1nc(C)c(C(=O)[O-])cc1C(N)=O 238510709 573772073 /nfs/dbraw/zinc/77/20/73/573772073.db2.gz CEIAXPWNXWGNFX-UHFFFAOYSA-N -1 0 194.190 0.496 10 0 ACAERM C[C@@H](CCC(=O)[O-])CNC=O 131143233 573772085 /nfs/dbraw/zinc/77/20/85/573772085.db2.gz AIUVWVJUMYLGOG-LURJTMIESA-N -1 0 159.185 0.233 10 0 ACAERM CO[C@@H]1C[C@H](O)CC[C@@H]1C(=O)[O-] 224675853 573772098 /nfs/dbraw/zinc/77/20/98/573772098.db2.gz PASRGBTZTMYVNP-DSYKOEDSSA-N -1 0 174.196 0.247 10 0 ACAERM Cn1cccc1S(=O)(=O)[O-] 238510844 573772297 /nfs/dbraw/zinc/77/22/97/573772297.db2.gz KUBLMSDPMAJTKF-UHFFFAOYSA-N -1 0 161.182 0.272 10 0 ACAERM CC(=O)Nc1cncc(C(=O)[O-])n1 238099329 573772319 /nfs/dbraw/zinc/77/23/19/573772319.db2.gz NYTUBQGBNFILFS-UHFFFAOYSA-N -1 0 181.151 0.133 10 0 ACAERM CCOc1cnn(CCC(=O)[O-])c1 257874418 573774076 /nfs/dbraw/zinc/77/40/76/573774076.db2.gz DOLZXKRWLOCSGN-UHFFFAOYSA-N -1 0 184.195 0.757 10 0 ACAERM CCC/C(N)=C/C(=O)[O-] 100186294 573775751 /nfs/dbraw/zinc/77/57/51/573775751.db2.gz YPWGVOXFCLAYCE-PLNGDYQASA-N -1 0 129.159 0.714 10 0 ACAERM O=C([O-])c1c[nH]cc1F 108365470 573776114 /nfs/dbraw/zinc/77/61/14/573776114.db2.gz UIMLFXHIBCVTEH-UHFFFAOYSA-N -1 0 129.090 0.852 10 0 ACAERM CC(C)[C@H]1COC(C(=O)[O-])=N1 258129817 573777420 /nfs/dbraw/zinc/77/74/20/573777420.db2.gz KLBQOLIGBLMPQW-RXMQYKEDSA-N -1 0 157.169 0.524 10 0 ACAERM C[C@H](OC1CSC1)C(=O)[O-] 108367353 573777167 /nfs/dbraw/zinc/77/71/67/573777167.db2.gz UUSKXQSDOHTQHA-BYPYZUCNSA-N -1 0 162.210 0.592 10 0 ACAERM CC(=O)C1=C([O-])[C@@H](C)SC1=O 238512082 573777302 /nfs/dbraw/zinc/77/73/02/573777302.db2.gz GEMKQSAYZFALQK-UHNVWZDZSA-N -1 0 172.205 0.423 10 0 ACAERM Cn1cc(CO)cc1C(=O)[O-] 108366622 573777515 /nfs/dbraw/zinc/77/75/15/573777515.db2.gz MJBSRZMOOOEXQQ-UHFFFAOYSA-N -1 0 155.153 0.216 10 0 ACAERM COCc1nc(C)c(C(=O)[O-])o1 84122755 573777566 /nfs/dbraw/zinc/77/75/66/573777566.db2.gz KTKBDOCFRYNMBQ-UHFFFAOYSA-N -1 0 171.152 0.828 10 0 ACAERM O=Cc1nc2c([nH]1)C[C@H](C(=O)[O-])CC2 76131293 573777619 /nfs/dbraw/zinc/77/76/19/573777619.db2.gz NEJDYJPFWBGTTH-RXMQYKEDSA-N -1 0 194.190 0.412 10 0 ACAERM CCc1nc(C[NH3+])[n-]c(=O)c1F 108367877 573777725 /nfs/dbraw/zinc/77/77/25/573777725.db2.gz JVQAJGHMWKUHNC-UHFFFAOYSA-N -1 0 171.175 0.342 10 0 ACAERM CC(C)[C@@H]1COC(C(=O)[O-])=N1 258129818 573777913 /nfs/dbraw/zinc/77/79/13/573777913.db2.gz KLBQOLIGBLMPQW-YFKPBYRVSA-N -1 0 157.169 0.524 10 0 ACAERM CC1=N[C@@H](C(=O)[O-])[C@@H](C)S1 238512701 573778277 /nfs/dbraw/zinc/77/82/77/573778277.db2.gz NRWGEFIRYQENCZ-NQXXGFSBSA-N -1 0 159.210 0.993 10 0 ACAERM O=C([O-])CO[C@H]1CCSC1 108367361 573778163 /nfs/dbraw/zinc/77/81/63/573778163.db2.gz ZXAKVSYLYCIIPW-YFKPBYRVSA-N -1 0 162.210 0.593 10 0 ACAERM CC(C)(C(=O)[O-])[C@H]1CCOC1=O 238106366 573779467 /nfs/dbraw/zinc/77/94/67/573779467.db2.gz FEXOGGBIMUMFKK-YFKPBYRVSA-N -1 0 172.180 0.660 10 0 ACAERM O=C([O-])CC1(CO)CCSCC1 257876250 573779472 /nfs/dbraw/zinc/77/94/72/573779472.db2.gz UOLYLIPBOQUWSK-UHFFFAOYSA-N -1 0 190.264 0.967 10 0 ACAERM C[C@@H]1CCC(=O)N(CC(=O)[O-])CC1 79245310 573779168 /nfs/dbraw/zinc/77/91/68/573779168.db2.gz VGSANVQUIQAWLU-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])C(C)(C)Cl 238106706 573779222 /nfs/dbraw/zinc/77/92/22/573779222.db2.gz YBCPIJNKVVVJGM-YFKPBYRVSA-N -1 0 193.630 0.593 10 0 ACAERM CCc1nc(C(=O)[O-])ncc1F 108367724 573779265 /nfs/dbraw/zinc/77/92/65/573779265.db2.gz GMLRJFGUVQQGQH-UHFFFAOYSA-N -1 0 170.143 0.876 10 0 ACAERM O=C([O-])c1c[nH]c(N2CCCC2)n1 257876940 573779288 /nfs/dbraw/zinc/77/92/88/573779288.db2.gz JGXAVLCDQVYDSB-UHFFFAOYSA-N -1 0 181.195 0.708 10 0 ACAERM C[C@H]1SC(=S)[N-][C@@]1(C)O 238512334 573779644 /nfs/dbraw/zinc/77/96/44/573779644.db2.gz FKDUVVHAUFFLQQ-WUJLRWPWSA-N -1 0 163.267 0.705 10 0 ACAERM C[C@H](O[C@@H]1CCCOC1)C(=O)[O-] 108368621 573779686 /nfs/dbraw/zinc/77/96/86/573779686.db2.gz SZQGOTFMYYKUGV-NKWVEPMBSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])c1c(Cl)cnc2ncnn12 257876069 573780932 /nfs/dbraw/zinc/78/09/32/573780932.db2.gz RGAWOAXLWMCPJU-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM O=C([O-])Cn1ncnc1Cl 108367326 573779861 /nfs/dbraw/zinc/77/98/61/573779861.db2.gz SVHQSRSYEMPFRW-UHFFFAOYSA-N -1 0 161.548 0.016 10 0 ACAERM CC(=O)C1=C([O-])[C@@H](C)SC1=O 238512098 573779906 /nfs/dbraw/zinc/77/99/06/573779906.db2.gz GEMKQSAYZFALQK-RFZPGFLSSA-N -1 0 172.205 0.423 10 0 ACAERM O=C([O-])CO[C@@H]1CCSC1 108367359 573779921 /nfs/dbraw/zinc/77/99/21/573779921.db2.gz ZXAKVSYLYCIIPW-RXMQYKEDSA-N -1 0 162.210 0.593 10 0 ACAERM COCc1ccc(C(=O)[O-])[nH]1 108366639 573780937 /nfs/dbraw/zinc/78/09/37/573780937.db2.gz PSLIOHOECOPPSR-UHFFFAOYSA-N -1 0 155.153 0.859 10 0 ACAERM CN1N=C([O-])C(c2ccncc2)C1=O 258937723 573780044 /nfs/dbraw/zinc/78/00/44/573780044.db2.gz XVXOWWSCFRKRDE-UHFFFAOYSA-N -1 0 191.190 0.893 10 0 ACAERM CC(C)n1ccnc1[C@H](N)C(=O)[O-] 76135662 573780151 /nfs/dbraw/zinc/78/01/51/573780151.db2.gz AQFPCQILZGREEM-LURJTMIESA-N -1 0 183.211 0.548 10 0 ACAERM CC(C)n1ccnc1[C@@H](N)C(=O)[O-] 76135663 573780192 /nfs/dbraw/zinc/78/01/92/573780192.db2.gz AQFPCQILZGREEM-ZCFIWIBFSA-N -1 0 183.211 0.548 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CC[C@H](O)C1 108366905 573780343 /nfs/dbraw/zinc/78/03/43/573780343.db2.gz SBTGZNZFQOOCGJ-XVMARJQXSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H]1CCC(=O)N(CC(=O)[O-])CC1 79245315 573780356 /nfs/dbraw/zinc/78/03/56/573780356.db2.gz VGSANVQUIQAWLU-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM CC(C)C1=CC(=O)O[C@H](C(=O)[O-])C1 238107156 573780381 /nfs/dbraw/zinc/78/03/81/573780381.db2.gz SKKNLYITNDIAQC-ZETCQYMHSA-N -1 0 184.191 0.969 10 0 ACAERM O=C([O-])Cc1cc(CO)c[nH]1 108366624 573780427 /nfs/dbraw/zinc/78/04/27/573780427.db2.gz HZZFQCHDJMHRHX-UHFFFAOYSA-N -1 0 155.153 0.134 10 0 ACAERM CC(C)(CC(=O)[O-])N1C(=O)CCC1=O 84147514 573780435 /nfs/dbraw/zinc/78/04/35/573780435.db2.gz JJIDHUHVYVXRBN-UHFFFAOYSA-N -1 0 199.206 0.389 10 0 ACAERM Cc1nc(CC(=O)[O-])ncc1F 108367721 573780456 /nfs/dbraw/zinc/78/04/56/573780456.db2.gz IXIKDGVAIOKTJB-UHFFFAOYSA-N -1 0 170.143 0.551 10 0 ACAERM CC(C)(C(=O)[O-])c1c[nH]c(CO)n1 238107425 573780511 /nfs/dbraw/zinc/78/05/11/573780511.db2.gz GZYFDESWGSZUCI-UHFFFAOYSA-N -1 0 184.195 0.264 10 0 ACAERM COCC/C=C\C(=O)[O-] 79246049 573780603 /nfs/dbraw/zinc/78/06/03/573780603.db2.gz CBTBJLURHXVTPX-RQOWECAXSA-N -1 0 130.143 0.664 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])C(C)(F)F 238106729 573780875 /nfs/dbraw/zinc/78/08/75/573780875.db2.gz LXZYPQNQZWWZIE-BYPYZUCNSA-N -1 0 181.138 0.231 10 0 ACAERM COc1cc(O)c(C(=O)[O-])cc1C=O 258130034 573784800 /nfs/dbraw/zinc/78/48/00/573784800.db2.gz QDAFTPMTFKDGFH-UHFFFAOYSA-N -1 0 196.158 0.912 10 0 ACAERM C[C@@]1(O)CSC(=S)[N-]1 238503392 573784985 /nfs/dbraw/zinc/78/49/85/573784985.db2.gz UXNXOHGKFQAVNE-SCSAIBSYSA-N -1 0 149.240 0.316 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])c1cc(=O)o[nH]1 107231383 573784988 /nfs/dbraw/zinc/78/49/88/573784988.db2.gz RYMVLJSHUZUJGZ-SSDOTTSWSA-N -1 0 185.179 0.792 10 0 ACAERM O=C([O-])[C@H]1CCOC(=O)N1C1CC1 107231330 573785407 /nfs/dbraw/zinc/78/54/07/573785407.db2.gz HGDHNUFWNAAQIT-ZCFIWIBFSA-N -1 0 185.179 0.444 10 0 ACAERM CC[C@H](C(=O)[O-])[S@](=O)CCOC 40959204 573785593 /nfs/dbraw/zinc/78/55/93/573785593.db2.gz XBBXXTKQAOXKNH-INWYIAFRSA-N -1 0 194.252 0.245 10 0 ACAERM Cc1noc(CNC/C=C\C(=O)[O-])n1 308432048 573785798 /nfs/dbraw/zinc/78/57/98/573785798.db2.gz FTMKYYYBJXKOPA-IHWYPQMZSA-N -1 0 197.194 0.108 10 0 ACAERM CO[N-]C(=O)CN[C@H](C)c1ccon1 308723556 573789174 /nfs/dbraw/zinc/78/91/74/573789174.db2.gz FKMORRPPAYQLGW-ZCFIWIBFSA-N -1 0 199.210 0.003 10 0 ACAERM Cc1ccc2c(n1)N=C[N-]S2(=O)=O 100257135 573785989 /nfs/dbraw/zinc/78/59/89/573785989.db2.gz NRNFUXWVRKAXQS-UHFFFAOYSA-N -1 0 197.219 0.342 10 0 ACAERM Cc1cccn(/C=C/C(=O)[O-])c1=O 238503460 573786127 /nfs/dbraw/zinc/78/61/27/573786127.db2.gz YEXXTJRRRMIQRV-GQCTYLIASA-N -1 0 179.175 0.712 10 0 ACAERM O=C([O-])C[C@@H]1CCN2C(=O)CC[C@@H]2C1 108374557 573786267 /nfs/dbraw/zinc/78/62/67/573786267.db2.gz KKHKAPNXJFJSIA-HTQZYQBOSA-N -1 0 197.234 0.862 10 0 ACAERM C[C@H](C(=O)[O-])C1(C)COC1 258942498 573788237 /nfs/dbraw/zinc/78/82/37/573788237.db2.gz YFOLAAPYZTVBOM-RXMQYKEDSA-N -1 0 144.170 0.744 10 0 ACAERM CS(=O)(=O)C[C@@H](C(=O)[O-])C1CC1 258425763 573788270 /nfs/dbraw/zinc/78/82/70/573788270.db2.gz WHGOJKIXZGQJSV-ZCFIWIBFSA-N -1 0 192.236 0.142 10 0 ACAERM Cc1nn(C)c(C)c1[C@@H](O)C(=O)[O-] 76163317 573788300 /nfs/dbraw/zinc/78/83/00/573788300.db2.gz OYZZRUPLVUBPTQ-SSDOTTSWSA-N -1 0 184.195 0.155 10 0 ACAERM CC(C)n1nccc1[C@H](O)C(=O)[O-] 76163838 573788363 /nfs/dbraw/zinc/78/83/63/573788363.db2.gz IZVGTSCIZRVDFY-ZETCQYMHSA-N -1 0 184.195 0.582 10 0 ACAERM CC(=O)NC1C(=O)CC(C)(C)CC1=O 238113303 573788541 /nfs/dbraw/zinc/78/85/41/573788541.db2.gz GGPWFVGHYKKYDQ-VIFPVBQESA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])[C@@H]1COC(=O)N1CC1CC1 107231343 573788563 /nfs/dbraw/zinc/78/85/63/573788563.db2.gz GFALCLABAHMKTG-LURJTMIESA-N -1 0 185.179 0.302 10 0 ACAERM O=CN[C@H](CCCC(F)F)C(=O)[O-] 688726207 573788656 /nfs/dbraw/zinc/78/86/56/573788656.db2.gz JMMUQTXLRJHGGA-RXMQYKEDSA-N -1 0 195.165 0.621 10 0 ACAERM CCC[C@@]1(C)OC(=O)[N-]C1=O 79272699 573788790 /nfs/dbraw/zinc/78/87/90/573788790.db2.gz HOUBELBPWKSVDO-SSDOTTSWSA-N -1 0 157.169 0.812 10 0 ACAERM Cn1cc(CCN/C=C\C(=O)[O-])cn1 308432995 573788836 /nfs/dbraw/zinc/78/88/36/573788836.db2.gz GLFLYTDJWMLZGS-HYXAFXHYSA-N -1 0 195.222 0.151 10 0 ACAERM Cc1nn(C)c(C)c1[C@H](O)C(=O)[O-] 76163316 573788889 /nfs/dbraw/zinc/78/88/89/573788889.db2.gz OYZZRUPLVUBPTQ-ZETCQYMHSA-N -1 0 184.195 0.155 10 0 ACAERM C[C@@H]1C(=O)N2[C@H]1CC[C@@H]2C(=O)[O-] 238517563 573788945 /nfs/dbraw/zinc/78/89/45/573788945.db2.gz OGQXJNCMYDZGIJ-HCWXCVPCSA-N -1 0 169.180 0.080 10 0 ACAERM CCC[C@]1(C)OC(=O)[N-]C1=O 79272700 573789116 /nfs/dbraw/zinc/78/91/16/573789116.db2.gz HOUBELBPWKSVDO-ZETCQYMHSA-N -1 0 157.169 0.812 10 0 ACAERM O=CN[C@@H](CCCC(F)F)C(=O)[O-] 688726208 573789232 /nfs/dbraw/zinc/78/92/32/573789232.db2.gz JMMUQTXLRJHGGA-YFKPBYRVSA-N -1 0 195.165 0.621 10 0 ACAERM CC(C)n1nccc1[C@@H](O)C(=O)[O-] 76163839 573789288 /nfs/dbraw/zinc/78/92/88/573789288.db2.gz IZVGTSCIZRVDFY-SSDOTTSWSA-N -1 0 184.195 0.582 10 0 ACAERM CC(C)CCC1=C([O-])[C@H](O)CC1=O 238116577 573789445 /nfs/dbraw/zinc/78/94/45/573789445.db2.gz WLXOSVWMHIPBEV-VXNVDRBHSA-N -1 0 184.235 0.942 10 0 ACAERM Cc1csc([C@@H](O)C(=O)[O-])n1 76163465 573789730 /nfs/dbraw/zinc/78/97/30/573789730.db2.gz QSUMMJRLRSNXQC-SCSAIBSYSA-N -1 0 173.193 0.570 10 0 ACAERM CSc1cc(C(=O)[O-])n[nH]1 79274770 573789771 /nfs/dbraw/zinc/78/97/71/573789771.db2.gz JESYNEWPLCRFGV-UHFFFAOYSA-N -1 0 158.182 0.830 10 0 ACAERM Cc1nc(C[C@H](O)C(=O)[O-])oc1C 76164685 573789806 /nfs/dbraw/zinc/78/98/06/573789806.db2.gz BFJPRRLWKVBABV-LURJTMIESA-N -1 0 185.179 0.279 10 0 ACAERM CCn1ccnc1[C@H](O)C(=O)[O-] 76163562 573789999 /nfs/dbraw/zinc/78/99/99/573789999.db2.gz HRSMCMNTHUNIRT-YFKPBYRVSA-N -1 0 170.168 0.021 10 0 ACAERM CC[C@H]1OC(=O)C=C1[O-] 100280307 573790086 /nfs/dbraw/zinc/79/00/86/573790086.db2.gz DZMHRWJWFDJBHD-RXMQYKEDSA-N -1 0 128.127 0.281 10 0 ACAERM Cc1cccc(CC(=O)[O-])c(=O)c1O 238517402 573790174 /nfs/dbraw/zinc/79/01/74/573790174.db2.gz DUTCDQMUYVPBAD-UHFFFAOYSA-N -1 0 194.186 0.688 10 0 ACAERM C[C@@H](O)[C@H](C)C1(C(=O)[O-])CC1 87137106 573790216 /nfs/dbraw/zinc/79/02/16/573790216.db2.gz UMQLFBTXHKRKSN-NTSWFWBYSA-N -1 0 158.197 0.868 10 0 ACAERM Cc1ccc(O)c([C@H](O)C(=O)[O-])c1 76163314 573790285 /nfs/dbraw/zinc/79/02/85/573790285.db2.gz XMDBHYXOIVMFPR-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM O=C([O-])c1ccc2[nH]oc(=O)c2c1 108460256 573790335 /nfs/dbraw/zinc/79/03/35/573790335.db2.gz IVAMMYUJPWQKLF-UHFFFAOYSA-N -1 0 179.131 0.819 10 0 ACAERM C[C@@H](C(=O)[O-])C1(C)COC1 258942501 573790364 /nfs/dbraw/zinc/79/03/64/573790364.db2.gz YFOLAAPYZTVBOM-YFKPBYRVSA-N -1 0 144.170 0.744 10 0 ACAERM Cc1nn(CC(=O)[O-])c(C)c1CO 238517522 573790409 /nfs/dbraw/zinc/79/04/09/573790409.db2.gz GPJOCLJXOFEMNJ-UHFFFAOYSA-N -1 0 184.195 0.077 10 0 ACAERM Cc1nc(C(C)(C)C(=O)[O-])cc(=O)[nH]1 107236967 573790410 /nfs/dbraw/zinc/79/04/10/573790410.db2.gz UIEIVJGAMWKTMC-UHFFFAOYSA-N -1 0 196.206 0.853 10 0 ACAERM C[C@H](C(=O)[O-])c1cccc[n+]1[O-] 258424061 573790783 /nfs/dbraw/zinc/79/07/83/573790783.db2.gz CGVGCFXQYXEQJR-LURJTMIESA-N -1 0 167.164 0.508 10 0 ACAERM C[C@H]1S[C@@H](C(=O)[O-])OC1=O 238516877 573790867 /nfs/dbraw/zinc/79/08/67/573790867.db2.gz NGGWLYNBIIEDON-MVHIGOERSA-N -1 0 162.166 0.076 10 0 ACAERM C[C@H](O)[C@H](C)[C@]1(C(=O)[O-])CCOC1 87137042 573790896 /nfs/dbraw/zinc/79/08/96/573790896.db2.gz CGYRNIPFXSLLND-ZKWXMUAHSA-N -1 0 188.223 0.495 10 0 ACAERM CC(C)CCC1=C([O-])[C@@H](O)CC1=O 238116603 573790990 /nfs/dbraw/zinc/79/09/90/573790990.db2.gz WLXOSVWMHIPBEV-APPZFPTMSA-N -1 0 184.235 0.942 10 0 ACAERM Cc1nn(CC(=O)[O-])c(=S)[nH]1 238517471 573791219 /nfs/dbraw/zinc/79/12/19/573791219.db2.gz WLMNDJGYVVBSHW-UHFFFAOYSA-N -1 0 173.197 0.334 10 0 ACAERM C[C@H](O)[C@@H](C)C1(C(=O)[O-])CC1 87137113 573791455 /nfs/dbraw/zinc/79/14/55/573791455.db2.gz UMQLFBTXHKRKSN-RITPCOANSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](O)[C@H](C)C1(C(=O)[O-])CC1 87137111 573791558 /nfs/dbraw/zinc/79/15/58/573791558.db2.gz UMQLFBTXHKRKSN-WDSKDSINSA-N -1 0 158.197 0.868 10 0 ACAERM Cc1ccc(O)c([C@@H](O)C(=O)[O-])c1 76163315 573791854 /nfs/dbraw/zinc/79/18/54/573791854.db2.gz XMDBHYXOIVMFPR-MRVPVSSYSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1ccc(N)c([C@H](O)C(=O)[O-])c1 76163310 573791959 /nfs/dbraw/zinc/79/19/59/573791959.db2.gz BDALETVVAAZCRH-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM CC(=O)C[C@@H]1C(=O)[C@@H](C)C[C@@H]1C(=O)[O-] 238520665 573793241 /nfs/dbraw/zinc/79/32/41/573793241.db2.gz QRNPHEHJLCBJKO-GEVIPFJHSA-N -1 0 198.218 0.891 10 0 ACAERM Cc1cccc([O-])[n+]1[O-] 100304659 573793248 /nfs/dbraw/zinc/79/32/48/573793248.db2.gz MZCBJROPZXCLGY-UHFFFAOYSA-N -1 0 125.127 0.334 10 0 ACAERM Cc1nc(CN/C=C\C(=O)[O-])oc1C 308443592 573793308 /nfs/dbraw/zinc/79/33/08/573793308.db2.gz IMOVGXANKYOGRI-ARJAWSKDSA-N -1 0 196.206 0.979 10 0 ACAERM CC(C)(C(=O)[O-])[C@@H]1CCOC1=O 238103227 573793273 /nfs/dbraw/zinc/79/32/73/573793273.db2.gz FEXOGGBIMUMFKK-RXMQYKEDSA-N -1 0 172.180 0.660 10 0 ACAERM Cc1nnnn1C(C)(C)CC(=O)[O-] 642820542 573793011 /nfs/dbraw/zinc/79/30/11/573793011.db2.gz RTFXKHFWUIRSGI-UHFFFAOYSA-N -1 0 184.199 0.191 10 0 ACAERM C[C@@H](C(=O)[O-])c1cccc[n+]1[O-] 258424064 573793117 /nfs/dbraw/zinc/79/31/17/573793117.db2.gz CGVGCFXQYXEQJR-ZCFIWIBFSA-N -1 0 167.164 0.508 10 0 ACAERM C[C@H]1CCO[C@@H]1c1n[n-]c(=O)o1 125128061 573793202 /nfs/dbraw/zinc/79/32/02/573793202.db2.gz SLJNMXIWMWRWTB-WHFBIAKZSA-N -1 0 170.168 0.460 10 0 ACAERM CC[C@H](C(=O)[O-])[C@]1(O)COC[C@H]1C 687952354 573796409 /nfs/dbraw/zinc/79/64/09/573796409.db2.gz CWMJKSKCZBLBKF-BHNWBGBOSA-N -1 0 188.223 0.495 10 0 ACAERM CNC(=O)Nc1cnccc1C(=O)[O-] 125130564 573796333 /nfs/dbraw/zinc/79/63/33/573796333.db2.gz DIGAQZUARWMNHV-UHFFFAOYSA-N -1 0 195.178 0.531 10 0 ACAERM O=c1nc2cc[nH]c2c(Cl)[n-]1 238514551 573798485 /nfs/dbraw/zinc/79/84/85/573798485.db2.gz YOGXYHZEIUSFKR-UHFFFAOYSA-N -1 0 169.571 0.905 10 0 ACAERM O=C1CNc2ccc(C(=O)[O-])cc2O1 258427188 573798052 /nfs/dbraw/zinc/79/80/52/573798052.db2.gz FLCZOSHKOIWASA-UHFFFAOYSA-N -1 0 193.158 0.716 10 0 ACAERM Cc1ncc2c(c1[O-])C(=O)N(C)C2=O 238521516 573797435 /nfs/dbraw/zinc/79/74/35/573797435.db2.gz LLPFUTLQFHXMQD-UHFFFAOYSA-N -1 0 192.174 0.321 10 0 ACAERM Nc1nc2[nH]cnc(=S)c2s1 84225430 573798080 /nfs/dbraw/zinc/79/80/80/573798080.db2.gz QEVPGPISJWIJFJ-UHFFFAOYSA-N -1 0 184.249 0.957 10 0 ACAERM CC(C)c1nc(=O)n(C)cc1C(=O)[O-] 259192430 573796552 /nfs/dbraw/zinc/79/65/52/573796552.db2.gz YDJBQQIROSZPAS-UHFFFAOYSA-N -1 0 196.206 0.602 10 0 ACAERM Cc1cc2ncnn2cc1C(=O)[O-] 238521322 573796642 /nfs/dbraw/zinc/79/66/42/573796642.db2.gz AABLEYYYOLUPKG-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@]1(O)COC[C@@H]1C 687952357 573796980 /nfs/dbraw/zinc/79/69/80/573796980.db2.gz CWMJKSKCZBLBKF-LKEWCRSYSA-N -1 0 188.223 0.495 10 0 ACAERM CN[C@H](C(=O)[O-])c1nc(C)cc(C)n1 259188776 573797131 /nfs/dbraw/zinc/79/71/31/573797131.db2.gz VNCNXPCHYPRMBV-ZETCQYMHSA-N -1 0 195.222 0.439 10 0 ACAERM CC(C)CCC1=C([O-])[C@@H](O)CC1=O 238124766 573797136 /nfs/dbraw/zinc/79/71/36/573797136.db2.gz WLXOSVWMHIPBEV-CBAPKCEASA-N -1 0 184.235 0.942 10 0 ACAERM CCCn1ncc(CC(=O)[O-])c1OC 257878418 573797260 /nfs/dbraw/zinc/79/72/60/573797260.db2.gz FGQVEAGHNMUWJK-UHFFFAOYSA-N -1 0 198.222 0.929 10 0 ACAERM O=C([O-])CCc1ncc2c(n1)COC2 257878350 573797339 /nfs/dbraw/zinc/79/73/39/573797339.db2.gz VACNBIFWUOGKDI-UHFFFAOYSA-N -1 0 194.190 0.524 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nc(C)cc(C)n1 259188773 573797514 /nfs/dbraw/zinc/79/75/14/573797514.db2.gz VNCNXPCHYPRMBV-SSDOTTSWSA-N -1 0 195.222 0.439 10 0 ACAERM CN1CC[C@H](CCC(=O)[O-])OC1=O 259190085 573797577 /nfs/dbraw/zinc/79/75/77/573797577.db2.gz DYWNVMICMJUGPJ-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM CC(=O)c1c(CO)[n-]oc1=O 238125564 573797624 /nfs/dbraw/zinc/79/76/24/573797624.db2.gz GGHBXHPUQIOSKV-UHFFFAOYSA-N -1 0 157.125 0.075 10 0 ACAERM CC[C@@H]1CN([C@H]2C[C@H]2C(=O)[O-])C(=O)N1 259190875 573797784 /nfs/dbraw/zinc/79/77/84/573797784.db2.gz AQEPCPASOYCCRF-QYNIQEEDSA-N -1 0 198.222 0.263 10 0 ACAERM CCCOc1ncc(C(=O)[O-])cn1 78644804 573797869 /nfs/dbraw/zinc/79/78/69/573797869.db2.gz XOUKLEGMOIKIJF-UHFFFAOYSA-N -1 0 182.179 0.964 10 0 ACAERM O=C([O-])[C@H](O)c1cccc2c[nH]nc12 258128583 573797953 /nfs/dbraw/zinc/79/79/53/573797953.db2.gz REOBTJCFNJTSSZ-MRVPVSSYSA-N -1 0 192.174 0.681 10 0 ACAERM CC(C)(C)C(=O)[N-]C(=O)c1nnc[nH]1 238124710 573797984 /nfs/dbraw/zinc/79/79/84/573797984.db2.gz LVVLKFBOABCFOD-UHFFFAOYSA-N -1 0 196.210 0.107 10 0 ACAERM Cc1cc2c[nH]nc2c(C(=O)[O-])n1 238514211 573798273 /nfs/dbraw/zinc/79/82/73/573798273.db2.gz AIGBSUSEXBYBRN-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM C[C@]12CCC[C@@H]1[C@@H](C(=O)[O-])C(=O)O2 238514861 573800561 /nfs/dbraw/zinc/80/05/61/573800561.db2.gz BDGKWWUVBBKKBW-JHEQGTHGSA-N -1 0 184.191 0.803 10 0 ACAERM CC(C)CCC1=C([O-])[C@H](O)CC1=O 238124734 573800583 /nfs/dbraw/zinc/80/05/83/573800583.db2.gz WLXOSVWMHIPBEV-IONNQARKSA-N -1 0 184.235 0.942 10 0 ACAERM Cc1c(C(=O)[O-])[nH]c2c1CC(=O)NC2 238514696 573800677 /nfs/dbraw/zinc/80/06/77/573800677.db2.gz FPZQSHVGJIQITB-UHFFFAOYSA-N -1 0 194.190 0.194 10 0 ACAERM C[C@H]1C[C@@](C)(C(=O)[O-])COC1=O 238514103 573800696 /nfs/dbraw/zinc/80/06/96/573800696.db2.gz QGXWALAVNQMIAY-YLWLKBPMSA-N -1 0 172.180 0.660 10 0 ACAERM O=C([O-])c1cnn(CCCCO)c1 43444404 573802023 /nfs/dbraw/zinc/80/20/23/573802023.db2.gz ADKBJVZNJWUISO-UHFFFAOYSA-N -1 0 184.195 0.354 10 0 ACAERM O=C([O-])CCc1[nH]cnc1O 100397249 573801644 /nfs/dbraw/zinc/80/16/44/573801644.db2.gz OWVUGOIAIJBQNX-UHFFFAOYSA-N -1 0 156.141 0.133 10 0 ACAERM C[C@@H]1COC[C@@H]1C(=O)[O-] 84237835 573801652 /nfs/dbraw/zinc/80/16/52/573801652.db2.gz HYFLJRAKYMMEEJ-UHNVWZDZSA-N -1 0 130.143 0.354 10 0 ACAERM O=C([O-])[C@@H]([C@@H]1CCCCO1)[NH+]1CCC1 214979811 573801654 /nfs/dbraw/zinc/80/16/54/573801654.db2.gz NSKKNVAWFSKKQI-DTWKUNHWSA-N -1 0 199.250 0.714 10 0 ACAERM CC(=O)Nc1ccc2nonc2c1[O-] 238120685 573805371 /nfs/dbraw/zinc/80/53/71/573805371.db2.gz IAQSXFHASPJANA-UHFFFAOYSA-N -1 0 193.162 0.887 10 0 ACAERM O=C([O-])c1ncnc2c1CCN2 84234049 573805445 /nfs/dbraw/zinc/80/54/45/573805445.db2.gz DRLDXBFYXJKCMT-UHFFFAOYSA-N -1 0 165.152 0.143 10 0 ACAERM O=C([O-])c1ccc(NCCO)cn1 122715234 573805453 /nfs/dbraw/zinc/80/54/53/573805453.db2.gz PXCKJLOHJAHQHD-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM C[C@]12COC(=O)[C@H]1CC[C@@H]2C(=O)[O-] 238528291 573805577 /nfs/dbraw/zinc/80/55/77/573805577.db2.gz NHEUBMYQHGUUJI-HCVRKRLWSA-N -1 0 184.191 0.660 10 0 ACAERM CC(=O)C[C@@H]1N[C@H](C(=O)[O-])CS1 238120562 573805664 /nfs/dbraw/zinc/80/56/64/573805664.db2.gz OTNNEPLPLVQLGU-NTSWFWBYSA-N -1 0 189.236 0.081 10 0 ACAERM CCC[C@@H]1COC[C@@]1(OC)C(=O)[O-] 687981574 573805722 /nfs/dbraw/zinc/80/57/22/573805722.db2.gz WSDXECHQEKIVMF-APPZFPTMSA-N -1 0 188.223 0.903 10 0 ACAERM Cc1nc(C(=O)[O-])c(N)o1 84252065 573809119 /nfs/dbraw/zinc/80/91/19/573809119.db2.gz QPSPSWMQSJOQKN-UHFFFAOYSA-N -1 0 142.114 0.263 10 0 ACAERM CCc1cnc2ncnn2c1C(=O)[O-] 257882265 573809155 /nfs/dbraw/zinc/80/91/55/573809155.db2.gz VPTGDPLRCSXSPR-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM Cn1c(C(=O)[O-])cc2nc(N)sc21 238529625 573808433 /nfs/dbraw/zinc/80/84/33/573808433.db2.gz ICANBWDKEGLQLY-UHFFFAOYSA-N -1 0 197.219 0.915 10 0 ACAERM C[C@@]1(c2nc(C(=O)[O-])no2)CCOC1 258136244 573808620 /nfs/dbraw/zinc/80/86/20/573808620.db2.gz QSXLYMDEQXWGOD-MRVPVSSYSA-N -1 0 198.178 0.446 10 0 ACAERM CC(C)(Cc1ccnc(N)n1)C(=O)[O-] 107236123 573808806 /nfs/dbraw/zinc/80/88/06/573808806.db2.gz QVBGYEDYBFEUJN-UHFFFAOYSA-N -1 0 195.222 0.712 10 0 ACAERM C[C@]1(C(=O)[O-])CN(C2CC2)C(=O)O1 258139198 573809048 /nfs/dbraw/zinc/80/90/48/573809048.db2.gz XFMJKFLZBUPCOB-MRVPVSSYSA-N -1 0 185.179 0.444 10 0 ACAERM CC(C)(C)C(=O)N1CC=C[C@@H]1C(=O)[O-] 238123280 573811291 /nfs/dbraw/zinc/81/12/91/573811291.db2.gz BHLASRVUPFFUNO-SSDOTTSWSA-N -1 0 197.234 0.884 10 0 ACAERM CCc1nc(=O)n(CC)cc1C(=O)[O-] 259196942 573811139 /nfs/dbraw/zinc/81/11/39/573811139.db2.gz YKIHEIVEYIHGLM-UHFFFAOYSA-N -1 0 196.206 0.524 10 0 ACAERM Cn1c(C(=O)[O-])cc(=O)[nH]c1=S 238529234 573811357 /nfs/dbraw/zinc/81/13/57/573811357.db2.gz HYLGWCDCKIXKID-UHFFFAOYSA-N -1 0 186.192 0.141 10 0 ACAERM CC1(Cn2nccc2C(=O)[O-])COC1 257882368 573811368 /nfs/dbraw/zinc/81/13/68/573811368.db2.gz VQYDKVQQLQYPKF-UHFFFAOYSA-N -1 0 196.206 0.618 10 0 ACAERM O=C([O-])Cc1noc([C@@H]2CCCO2)n1 258140035 573813684 /nfs/dbraw/zinc/81/36/84/573813684.db2.gz QZIRMKJWCVFOEZ-YFKPBYRVSA-N -1 0 198.178 0.548 10 0 ACAERM O=Cc1nc2c(c(=O)[n-]1)CCOC2 257880023 573812538 /nfs/dbraw/zinc/81/25/38/573812538.db2.gz LUBYVTUELNUGEK-UHFFFAOYSA-N -1 0 180.163 0.067 10 0 ACAERM CC(C)C[C@@H]1CC(=O)NO1 258433847 573812665 /nfs/dbraw/zinc/81/26/65/573812665.db2.gz DHAKBLCVTMOVQO-ZCFIWIBFSA-N -1 0 143.186 0.853 10 0 ACAERM CC(C)(C)OC(=O)NC1(C(=O)[O-])C=C1 238121265 573812709 /nfs/dbraw/zinc/81/27/09/573812709.db2.gz LCYQOFYCZUIQRL-UHFFFAOYSA-N -1 0 199.206 0.904 10 0 ACAERM CNC(=O)NC[C@H](C)CCC(=O)[O-] 131313626 573812822 /nfs/dbraw/zinc/81/28/22/573812822.db2.gz CKCHSYYOYAEVEX-ZCFIWIBFSA-N -1 0 188.227 0.416 10 0 ACAERM NOCC1(C(=O)[O-])CCSCC1 257880269 573812823 /nfs/dbraw/zinc/81/28/23/573812823.db2.gz VINYXEDWLJGSMY-UHFFFAOYSA-N -1 0 191.252 0.475 10 0 ACAERM CN1C(=O)OC[C@]1(C)CC(=O)[O-] 258141502 573812949 /nfs/dbraw/zinc/81/29/49/573812949.db2.gz XKYQOEKWOQKJNG-ZETCQYMHSA-N -1 0 173.168 0.302 10 0 ACAERM CC(C)C[C@H]1CC(=O)NO1 258433845 573812958 /nfs/dbraw/zinc/81/29/58/573812958.db2.gz DHAKBLCVTMOVQO-LURJTMIESA-N -1 0 143.186 0.853 10 0 ACAERM C[C@H](C(=O)[O-])c1cc[nH]c(=O)c1 258433806 573813307 /nfs/dbraw/zinc/81/33/07/573813307.db2.gz DFSDTKFMNPVHLV-YFKPBYRVSA-N -1 0 167.164 0.975 10 0 ACAERM CC(C)c1c(C(=O)[O-])[nH]c(=O)n1C 258140844 573813402 /nfs/dbraw/zinc/81/34/02/573813402.db2.gz OPGLDGQVFPQJBC-UHFFFAOYSA-N -1 0 184.195 0.535 10 0 ACAERM Cc1cccc(C[C@@H](O)C(=O)[O-])n1 238522734 573813421 /nfs/dbraw/zinc/81/34/21/573813421.db2.gz SOSPDGJGFFKISO-MRVPVSSYSA-N -1 0 181.191 0.378 10 0 ACAERM C[C@H](CCC(=O)[O-])CNC(N)=O 131304442 573813747 /nfs/dbraw/zinc/81/37/47/573813747.db2.gz ZKMWEIXTPCAGEY-RXMQYKEDSA-N -1 0 174.200 0.156 10 0 ACAERM O=Cc1n[n-]c2cc(=O)ccn12 258435340 573813587 /nfs/dbraw/zinc/81/35/87/573813587.db2.gz DJDPRKYXELCYLU-UHFFFAOYSA-N -1 0 163.136 0.247 10 0 ACAERM O=C([O-])CCc1nnc2c(n1)CCC2 257881478 573815729 /nfs/dbraw/zinc/81/57/29/573815729.db2.gz VLDKSGYCRLHDIN-UHFFFAOYSA-N -1 0 193.206 0.378 10 0 ACAERM CC(C)(Cl)[C@@H](O)C(=O)[O-] 238133020 573814504 /nfs/dbraw/zinc/81/45/04/573814504.db2.gz XUVTUYWWKPKXNC-VKHMYHEASA-N -1 0 152.577 0.449 10 0 ACAERM CN1CCC[C@@H]1c1noc(C(=O)[O-])n1 258144741 573814720 /nfs/dbraw/zinc/81/47/20/573814720.db2.gz VQXYRWHGVLPZBY-RXMQYKEDSA-N -1 0 197.194 0.535 10 0 ACAERM NO[C@H](C(=O)[O-])C1CCCC1 258433821 573814735 /nfs/dbraw/zinc/81/47/35/573814735.db2.gz DGNNXSNHGUGZCB-LURJTMIESA-N -1 0 159.185 0.520 10 0 ACAERM Nc1nc(-c2ccco2)nc(=O)[n-]1 100718895 573814923 /nfs/dbraw/zinc/81/49/23/573814923.db2.gz KTCQMLFXQJTZSN-UHFFFAOYSA-N -1 0 178.151 0.419 10 0 ACAERM O=C1CCn2c(cnc2C(=O)[O-])C1 257881342 573814992 /nfs/dbraw/zinc/81/49/92/573814992.db2.gz MBHQMEOZGTUOSG-UHFFFAOYSA-N -1 0 180.163 0.097 10 0 ACAERM CN1CCC[C@H]1c1noc(C(=O)[O-])n1 258144742 573815237 /nfs/dbraw/zinc/81/52/37/573815237.db2.gz VQXYRWHGVLPZBY-YFKPBYRVSA-N -1 0 197.194 0.535 10 0 ACAERM CC(C)c1nc(COCC(=O)[O-])n[nH]1 41062971 573815247 /nfs/dbraw/zinc/81/52/47/573815247.db2.gz DASUSDQAIGOTBV-UHFFFAOYSA-N -1 0 199.210 0.529 10 0 ACAERM CC(=O)c1c(O)cc(O)cc1C(=O)[O-] 238124423 573815256 /nfs/dbraw/zinc/81/52/56/573815256.db2.gz BCMLTGKLGJAAOW-UHFFFAOYSA-N -1 0 196.158 0.999 10 0 ACAERM Cc1cc(C(N)=O)c(C(=O)[O-])c(C)n1 238522638 573815314 /nfs/dbraw/zinc/81/53/14/573815314.db2.gz XBTHXBUQEPSEAC-UHFFFAOYSA-N -1 0 194.190 0.496 10 0 ACAERM O=C([O-])Cc1nnc2ccc(F)cn12 257885341 573815323 /nfs/dbraw/zinc/81/53/23/573815323.db2.gz WDYWEHMYKOEEFQ-UHFFFAOYSA-N -1 0 195.153 0.496 10 0 ACAERM Cc1cc(C(=O)[O-])cn2nnnc12 238530475 573815539 /nfs/dbraw/zinc/81/55/39/573815539.db2.gz XBJRASYFXVYKKV-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM O=C([O-])COCc1nc(C2CC2)n[nH]1 41062979 573815809 /nfs/dbraw/zinc/81/58/09/573815809.db2.gz LFQGQJIFFSQUOW-UHFFFAOYSA-N -1 0 197.194 0.283 10 0 ACAERM O=C([O-])C(=O)c1ccc2n[nH]nc2c1 258145357 573815861 /nfs/dbraw/zinc/81/58/61/573815861.db2.gz SVWNOVFSDUVSLA-UHFFFAOYSA-N -1 0 191.146 0.225 10 0 ACAERM CCc1c(C(=O)[O-])nn2cccnc12 257880297 573815882 /nfs/dbraw/zinc/81/58/82/573815882.db2.gz VIRFCWGBGQAVKW-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM CCc1nnc(CCC(=O)[O-])[nH]1 41062919 573815923 /nfs/dbraw/zinc/81/59/23/573815923.db2.gz BBALPFNCCCPOFE-UHFFFAOYSA-N -1 0 169.184 0.384 10 0 ACAERM CC(C)c1nnc(CCC(=O)[O-])[nH]1 41062964 573816010 /nfs/dbraw/zinc/81/60/10/573816010.db2.gz VJSWQBQJNZXHHL-UHFFFAOYSA-N -1 0 183.211 0.945 10 0 ACAERM Cc1nnc(CCCC(=O)[O-])[nH]1 41062997 573816047 /nfs/dbraw/zinc/81/60/47/573816047.db2.gz LVGGJENXDUDGBU-UHFFFAOYSA-N -1 0 169.184 0.520 10 0 ACAERM Cc1cc(C(=O)[O-])cn2ncnc12 238530448 573816089 /nfs/dbraw/zinc/81/60/89/573816089.db2.gz CDXOIUSXXZVYHC-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CCCc1nc(COCC(=O)[O-])n[nH]1 41062960 573817204 /nfs/dbraw/zinc/81/72/04/573817204.db2.gz DWXUQRATUCIRKL-UHFFFAOYSA-N -1 0 199.210 0.358 10 0 ACAERM Cc1cc2nnc(C(=O)[O-])cn2n1 238521653 573816459 /nfs/dbraw/zinc/81/64/59/573816459.db2.gz HHXZWDGCCUEXHO-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM NO[C@@H](C(=O)[O-])C1CCCC1 258433822 573816500 /nfs/dbraw/zinc/81/65/00/573816500.db2.gz DGNNXSNHGUGZCB-ZCFIWIBFSA-N -1 0 159.185 0.520 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(N)cn(C)c1=O 257881458 573816528 /nfs/dbraw/zinc/81/65/28/573816528.db2.gz VKYTWDYUNDMYIZ-RXMQYKEDSA-N -1 0 196.206 0.156 10 0 ACAERM CCc1nnc(CCCC(=O)[O-])[nH]1 41062920 573816533 /nfs/dbraw/zinc/81/65/33/573816533.db2.gz SWZYOGSMUBTCFU-UHFFFAOYSA-N -1 0 183.211 0.774 10 0 ACAERM Cn1c(C2CC2)ccc(C(=O)[O-])c1=O 257880376 573816691 /nfs/dbraw/zinc/81/66/91/573816691.db2.gz VJKMXKFGGSSNMA-UHFFFAOYSA-N -1 0 193.202 0.961 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(=O)n(C)cc1N 257880289 573816702 /nfs/dbraw/zinc/81/67/02/573816702.db2.gz VIQQZRSACVLUKH-RXMQYKEDSA-N -1 0 196.206 0.156 10 0 ACAERM Nc1n[nH]c(CCCCC(=O)[O-])n1 41062946 573816714 /nfs/dbraw/zinc/81/67/14/573816714.db2.gz NIKLTQGUCFEXGW-UHFFFAOYSA-N -1 0 184.199 0.184 10 0 ACAERM CC(C)[C@H](CON)C(=O)[O-] 258433785 573816732 /nfs/dbraw/zinc/81/67/32/573816732.db2.gz DETCBJJBGJADHB-YFKPBYRVSA-N -1 0 147.174 0.234 10 0 ACAERM Cc1ncc2c([O-])c(C)c(=O)[nH]c2n1 238521790 573816877 /nfs/dbraw/zinc/81/68/77/573816877.db2.gz KCZXXVMZIDVWQK-UHFFFAOYSA-N -1 0 191.190 0.641 10 0 ACAERM CC(C)[C@@H](CON)C(=O)[O-] 258433784 573816959 /nfs/dbraw/zinc/81/69/59/573816959.db2.gz DETCBJJBGJADHB-RXMQYKEDSA-N -1 0 147.174 0.234 10 0 ACAERM COc1nncc(C)c1C(=O)[O-] 257880629 573817017 /nfs/dbraw/zinc/81/70/17/573817017.db2.gz FHYYRIMKBCXDNH-UHFFFAOYSA-N -1 0 168.152 0.492 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc[nH]c(=O)c1 258433804 573817068 /nfs/dbraw/zinc/81/70/68/573817068.db2.gz DFSDTKFMNPVHLV-RXMQYKEDSA-N -1 0 167.164 0.975 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(N)cn(C)c1=O 257881459 573817200 /nfs/dbraw/zinc/81/72/00/573817200.db2.gz VKYTWDYUNDMYIZ-YFKPBYRVSA-N -1 0 196.206 0.156 10 0 ACAERM Nc1nc(C2CC2)c(C(=O)[O-])o1 258433782 573817265 /nfs/dbraw/zinc/81/72/65/573817265.db2.gz DEQVQADYXFDEAJ-UHFFFAOYSA-N -1 0 168.152 0.832 10 0 ACAERM Cn1ccnc1-c1nc(=S)o[n-]1 122772115 573818836 /nfs/dbraw/zinc/81/88/36/573818836.db2.gz LEJIMDMQBFBZNL-UHFFFAOYSA-N -1 0 182.208 0.759 10 0 ACAERM Cc1cc(N)cc(C(=O)[O-])c1N 87185535 573817495 /nfs/dbraw/zinc/81/74/95/573817495.db2.gz OTWPDTXYARIEEZ-UHFFFAOYSA-N -1 0 166.180 0.858 10 0 ACAERM O=C([O-])[C@@H](O)c1cccc2oncc12 258148031 573817585 /nfs/dbraw/zinc/81/75/85/573817585.db2.gz TXJOJHWRIIHEOF-QMMMGPOBSA-N -1 0 193.158 0.946 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])C(C)(F)F 238136404 573817634 /nfs/dbraw/zinc/81/76/34/573817634.db2.gz LXZYPQNQZWWZIE-SCSAIBSYSA-N -1 0 181.138 0.231 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])ccc1N 238524395 573818299 /nfs/dbraw/zinc/81/82/99/573818299.db2.gz KJTFPBVYQJOVQN-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM O=CNC[C@H]1CCC[C@@H]1C(=O)[O-] 84304099 573818857 /nfs/dbraw/zinc/81/88/57/573818857.db2.gz MWPZSWJGOQXJHG-RQJHMYQMSA-N -1 0 171.196 0.233 10 0 ACAERM O=CNC[C@@H]1CCCC[C@@H]1C(=O)[O-] 84299762 573818348 /nfs/dbraw/zinc/81/83/48/573818348.db2.gz OKJGVDDNAMQNKS-YUMQZZPRSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@@H]1CC(=O)N(CCC(=O)[O-])O1 257883269 573818370 /nfs/dbraw/zinc/81/83/70/573818370.db2.gz MGWOZSPRDPXMIL-ZCFIWIBFSA-N -1 0 187.195 0.404 10 0 ACAERM CC(=O)c1cc(S(=O)(=O)[O-])c[nH]1 238137910 573818538 /nfs/dbraw/zinc/81/85/38/573818538.db2.gz SNYNWBXIPSBJSD-UHFFFAOYSA-N -1 0 189.192 0.464 10 0 ACAERM NC(=O)NC[C@@H]1CCC[C@H]1C(=O)[O-] 84304712 573818556 /nfs/dbraw/zinc/81/85/56/573818556.db2.gz PDIDVFWJULCNQJ-NTSWFWBYSA-N -1 0 186.211 0.156 10 0 ACAERM CC(C)(C)C1=NO[C@H](C(=O)[O-])[C@@H]1O 238139187 573818639 /nfs/dbraw/zinc/81/86/39/573818639.db2.gz AFCZJHIEWYYXOO-WHFBIAKZSA-N -1 0 187.195 0.233 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])C(C)(C)Cl 238136377 573818687 /nfs/dbraw/zinc/81/86/87/573818687.db2.gz YBCPIJNKVVVJGM-RXMQYKEDSA-N -1 0 193.630 0.593 10 0 ACAERM CC(C)C[C@H](C(=O)[O-])N(C)N 238135052 573818695 /nfs/dbraw/zinc/81/86/95/573818695.db2.gz FSYVRTDHVDEUFM-ZCFIWIBFSA-N -1 0 160.217 0.291 10 0 ACAERM Cn1nc(C(=O)[O-])c2occc2c1=O 238524151 573818866 /nfs/dbraw/zinc/81/88/66/573818866.db2.gz YQRXIHQMKCGCRF-UHFFFAOYSA-N -1 0 194.146 0.225 10 0 ACAERM O=C([O-])[C@H](O)c1cccc2oncc12 258148028 573819672 /nfs/dbraw/zinc/81/96/72/573819672.db2.gz TXJOJHWRIIHEOF-MRVPVSSYSA-N -1 0 193.158 0.946 10 0 ACAERM CC(=O)NC[C@@H]1CCC[C@@H]1C(=O)[O-] 84304170 573819769 /nfs/dbraw/zinc/81/97/69/573819769.db2.gz MWWORPXHMDGJSC-YUMQZZPRSA-N -1 0 185.223 0.623 10 0 ACAERM CCn1nc(C(=O)[O-])cc1F 258435364 573819865 /nfs/dbraw/zinc/81/98/65/573819865.db2.gz DKGVBTFOWKDMII-UHFFFAOYSA-N -1 0 158.132 0.740 10 0 ACAERM Nc1cn2c(C(=O)[O-])cccc2n1 84303107 573819884 /nfs/dbraw/zinc/81/98/84/573819884.db2.gz DGWMURQMRSUBLS-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM CCn1[n-]c2c(c1=O)CCOC2 258435390 573820082 /nfs/dbraw/zinc/82/00/82/573820082.db2.gz DLXIENUJDOLWTD-UHFFFAOYSA-N -1 0 168.196 0.681 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])sn1 257883081 573820143 /nfs/dbraw/zinc/82/01/43/573820143.db2.gz HMYHMWOQOLCVCX-UHFFFAOYSA-N -1 0 187.176 0.628 10 0 ACAERM CC(C)(C)C1=NO[C@@H](C(=O)[O-])[C@@H]1O 238139096 573820160 /nfs/dbraw/zinc/82/01/60/573820160.db2.gz AFCZJHIEWYYXOO-CRCLSJGQSA-N -1 0 187.195 0.233 10 0 ACAERM O=CNC[C@@H]1CCC[C@H]1C(=O)[O-] 84304089 573820340 /nfs/dbraw/zinc/82/03/40/573820340.db2.gz MWPZSWJGOQXJHG-NKWVEPMBSA-N -1 0 171.196 0.233 10 0 ACAERM O=CNC[C@H]1CCC[C@H]1C(=O)[O-] 84304085 573820365 /nfs/dbraw/zinc/82/03/65/573820365.db2.gz MWPZSWJGOQXJHG-RNFRBKRXSA-N -1 0 171.196 0.233 10 0 ACAERM Cc1cccc(C[C@H](O)C(=O)[O-])n1 238523462 573820370 /nfs/dbraw/zinc/82/03/70/573820370.db2.gz SOSPDGJGFFKISO-QMMMGPOBSA-N -1 0 181.191 0.378 10 0 ACAERM CC[C@H]1CC(=O)N(CCC(=O)[O-])O1 257883268 573820390 /nfs/dbraw/zinc/82/03/90/573820390.db2.gz MGWOZSPRDPXMIL-LURJTMIESA-N -1 0 187.195 0.404 10 0 ACAERM C[C@]12CC[C@@H]1[C@@H](C(=O)[O-])OC2 238523670 573820517 /nfs/dbraw/zinc/82/05/17/573820517.db2.gz ADPKGCXBMOIAKI-GKROBHDKSA-N -1 0 156.181 0.886 10 0 ACAERM CC(C)(C)C1=NO[C@@H](C(=O)[O-])[C@H]1O 238139117 573820526 /nfs/dbraw/zinc/82/05/26/573820526.db2.gz AFCZJHIEWYYXOO-RFZPGFLSSA-N -1 0 187.195 0.233 10 0 ACAERM CC(=O)NC[C@H]1CCC[C@@H]1C(=O)[O-] 84304175 573821461 /nfs/dbraw/zinc/82/14/61/573821461.db2.gz MWWORPXHMDGJSC-SFYZADRCSA-N -1 0 185.223 0.623 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1Cn1cnnc1 84304048 573821475 /nfs/dbraw/zinc/82/14/75/573821475.db2.gz BXQNPZVUZRMFSY-JGVFFNPUSA-N -1 0 195.222 0.779 10 0 ACAERM CC(C)(C(=O)[O-])N(N=O)N=O 238136805 573821539 /nfs/dbraw/zinc/82/15/39/573821539.db2.gz MANJRWAAVLYSBQ-UHFFFAOYSA-N -1 0 161.117 0.514 10 0 ACAERM CC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-] 84304185 573821563 /nfs/dbraw/zinc/82/15/63/573821563.db2.gz MWWORPXHMDGJSC-HTQZYQBOSA-N -1 0 185.223 0.623 10 0 ACAERM NC(=O)NC[C@@H]1CCC[C@@H]1C(=O)[O-] 84304721 573821664 /nfs/dbraw/zinc/82/16/64/573821664.db2.gz PDIDVFWJULCNQJ-WDSKDSINSA-N -1 0 186.211 0.156 10 0 ACAERM O=CNC[C@H]1CCCC[C@H]1C(=O)[O-] 84299776 573821836 /nfs/dbraw/zinc/82/18/36/573821836.db2.gz OKJGVDDNAMQNKS-HTQZYQBOSA-N -1 0 185.223 0.623 10 0 ACAERM CN(C)Cc1cc(C(=O)[O-])sn1 257883135 573821866 /nfs/dbraw/zinc/82/18/66/573821866.db2.gz HOWWPCGKFFYXPO-UHFFFAOYSA-N -1 0 186.236 0.903 10 0 ACAERM CCc1ncc(N)c(C(=O)[O-])n1 258435356 573821874 /nfs/dbraw/zinc/82/18/74/573821874.db2.gz DJYJWDLUCIGAHH-UHFFFAOYSA-N -1 0 167.168 0.319 10 0 ACAERM CN1N=C2C[C@@H](CC(=O)[O-])CC2C1=O 238530602 573821966 /nfs/dbraw/zinc/82/19/66/573821966.db2.gz XNJSEBMQGWECIP-YFKPBYRVSA-N -1 0 196.206 0.315 10 0 ACAERM O=CNC[C@@H]1CCC[C@@H]1C(=O)[O-] 84304103 573821990 /nfs/dbraw/zinc/82/19/90/573821990.db2.gz MWPZSWJGOQXJHG-BQBZGAKWSA-N -1 0 171.196 0.233 10 0 ACAERM Cc1nncn2nc(C(=O)[O-])cc12 238524175 573822010 /nfs/dbraw/zinc/82/20/10/573822010.db2.gz BKOMLQKSLIXMIG-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM O=C([O-])c1cc(CN2CCCC2)no1 257883219 573822183 /nfs/dbraw/zinc/82/21/83/573822183.db2.gz HSPOIKHPAMQFLQ-UHFFFAOYSA-N -1 0 196.206 0.969 10 0 ACAERM Cc1ccc(NC[C@@H](O)CC(=O)[O-])o1 259203394 573823959 /nfs/dbraw/zinc/82/39/59/573823959.db2.gz WZMLZIUGCCVQQE-ZETCQYMHSA-N -1 0 199.206 0.836 10 0 ACAERM O=C([N-]C1COC1)C(F)(F)F 87196031 573823962 /nfs/dbraw/zinc/82/39/62/573823962.db2.gz ZRIUVSXMWDGODW-UHFFFAOYSA-N -1 0 169.102 0.064 10 0 ACAERM Cc1cc(=O)n(-c2cccc(N)n2)[n-]1 238524554 573826958 /nfs/dbraw/zinc/82/69/58/573826958.db2.gz LBUCHNXDJCZUNK-UHFFFAOYSA-N -1 0 190.206 0.451 10 0 ACAERM O=C([O-])c1cccc2c1OC[C@H](O)C2 257884617 573827757 /nfs/dbraw/zinc/82/77/57/573827757.db2.gz WASSYHOEGSCWRE-SSDOTTSWSA-N -1 0 194.186 0.681 10 0 ACAERM CN1N=C2C(CC[C@@H]2CC(=O)[O-])C1=O 238531200 573827930 /nfs/dbraw/zinc/82/79/30/573827930.db2.gz FRMDNUFIBWSAKE-RXMQYKEDSA-N -1 0 196.206 0.630 10 0 ACAERM CC(=O)c1cccc(CC(=O)[O-])n1 238146340 573828334 /nfs/dbraw/zinc/82/83/34/573828334.db2.gz MPSYJNLAACYVSW-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM Cc1cccc(N)c1[C@H](O)C(=O)[O-] 238531575 573828337 /nfs/dbraw/zinc/82/83/37/573828337.db2.gz IXVMHIAXAVXQTK-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM Cn1cnc2nc(=O)[n-]c(Cl)c21 238527040 573828369 /nfs/dbraw/zinc/82/83/69/573828369.db2.gz FYYQEGNTKBMGLN-UHFFFAOYSA-N -1 0 184.586 0.310 10 0 ACAERM CC(C)(C)[C@@H](O)[C@@](C)(O)C(=O)[O-] 238148649 573828395 /nfs/dbraw/zinc/82/83/95/573828395.db2.gz XNAQYDHFBORUHB-SVGQVSJJSA-N -1 0 176.212 0.229 10 0 ACAERM O=C([O-])CN1N=C2CCC[C@H]2C1=O 109224137 573828401 /nfs/dbraw/zinc/82/84/01/573828401.db2.gz PBWPGHVFIXBSDR-RXMQYKEDSA-N -1 0 182.179 0.069 10 0 ACAERM CC[C@@H]1C(=O)N(CC(=O)[O-])N=C1C 109224128 573828544 /nfs/dbraw/zinc/82/85/44/573828544.db2.gz OVKYNRKFSDAUBU-LURJTMIESA-N -1 0 184.195 0.315 10 0 ACAERM O=C([O-])c1cccc2ncc(CO)n12 258151469 573828707 /nfs/dbraw/zinc/82/87/07/573828707.db2.gz AUWIWFRXIFAAKG-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM Cc1noc2cc([O-])[nH]c(=O)c12 238531524 573828938 /nfs/dbraw/zinc/82/89/38/573828938.db2.gz APRAUAPUPMSRQN-UHFFFAOYSA-N -1 0 166.136 0.530 10 0 ACAERM O=CN[C@H]1CCCCC[C@H]1C(=O)[O-] 87221083 573833386 /nfs/dbraw/zinc/83/33/86/573833386.db2.gz RQSCNUAHYUOGRW-SFYZADRCSA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])CC[C@H]1COC[C@@H]1F 258432135 573834450 /nfs/dbraw/zinc/83/44/50/573834450.db2.gz DBVCVBOQDBVIGV-WDSKDSINSA-N -1 0 162.160 0.836 10 0 ACAERM CC(C)(C)Cc1c([O-])[nH]c(=O)[nH]c1=O 238146568 573832789 /nfs/dbraw/zinc/83/27/89/573832789.db2.gz RYZHMLJETFUPMN-UHFFFAOYSA-N -1 0 198.222 0.405 10 0 ACAERM Cc1cc(C(=O)[O-])nc2cc(=O)[nH]n12 238531855 573832822 /nfs/dbraw/zinc/83/28/22/573832822.db2.gz JHUFSYFKWPISTA-UHFFFAOYSA-N -1 0 193.162 0.442 10 0 ACAERM O=CN[C@H]1CCCCC[C@@H]1C(=O)[O-] 87221081 573832960 /nfs/dbraw/zinc/83/29/60/573832960.db2.gz RQSCNUAHYUOGRW-YUMQZZPRSA-N -1 0 185.223 0.766 10 0 ACAERM O=CN[C@@H]1CCCCC[C@@H]1C(=O)[O-] 87221077 573833711 /nfs/dbraw/zinc/83/37/11/573833711.db2.gz RQSCNUAHYUOGRW-JGVFFNPUSA-N -1 0 185.223 0.766 10 0 ACAERM CC(C)=CC[C@H]1C(=O)N[C@H]1C(=O)[O-] 238155809 573834002 /nfs/dbraw/zinc/83/40/02/573834002.db2.gz IDJOJSXQATYHOO-RNFRBKRXSA-N -1 0 183.207 0.542 10 0 ACAERM C[S@@](=O)Cc1ccc(C(=O)[O-])cn1 87224022 573834112 /nfs/dbraw/zinc/83/41/12/573834112.db2.gz BOLVUUYLXIPYHA-ZDUSSCGKSA-N -1 0 199.231 0.658 10 0 ACAERM COc1nonc1[C@H](C)C(=O)[O-] 84332317 573834136 /nfs/dbraw/zinc/83/41/36/573834136.db2.gz DRVYPOCPQNVGNZ-VKHMYHEASA-N -1 0 172.140 0.266 10 0 ACAERM CC(=O)c1ccc(CC(=O)[O-])nc1 238140747 573834214 /nfs/dbraw/zinc/83/42/14/573834214.db2.gz VGSWWIBDXZOAGS-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM CCn1ccc(NC/C=C\C(=O)[O-])n1 308451561 573834235 /nfs/dbraw/zinc/83/42/35/573834235.db2.gz FNKQAGOHNUZUJS-ARJAWSKDSA-N -1 0 195.222 0.956 10 0 ACAERM CN=c1[n-]c(-c2ccnc(C)n2)no1 125219732 573834293 /nfs/dbraw/zinc/83/42/93/573834293.db2.gz HQZPIXSFFIZSDV-UHFFFAOYSA-N -1 0 191.194 0.877 10 0 ACAERM C[C@@H](CC(=O)[O-])NCC(F)F 147596071 573834302 /nfs/dbraw/zinc/83/43/02/573834302.db2.gz CSSKHXLDPXDSIO-BYPYZUCNSA-N -1 0 167.155 0.704 10 0 ACAERM Cc1[nH]c([C@@H]2CCOC2)nc1C(=O)[O-] 258153418 573834323 /nfs/dbraw/zinc/83/43/23/573834323.db2.gz SFKAROHUVHKIBC-ZCFIWIBFSA-N -1 0 196.206 0.920 10 0 ACAERM COCOc1c(O)cncc1C(=O)[O-] 238357086 573834345 /nfs/dbraw/zinc/83/43/45/573834345.db2.gz MXVSOIDVTNAWRV-UHFFFAOYSA-N -1 0 199.162 0.468 10 0 ACAERM O=C([O-])Cc1cc(O)cc2c1OCO2 258153067 573836719 /nfs/dbraw/zinc/83/67/19/573836719.db2.gz UKFBHAMAWWLDND-UHFFFAOYSA-N -1 0 196.158 0.748 10 0 ACAERM CO[N-]C(=O)COC(=O)C1(C)CC1 308448066 573836076 /nfs/dbraw/zinc/83/60/76/573836076.db2.gz CCDOSVXRKLTYDR-UHFFFAOYSA-N -1 0 187.195 0.007 10 0 ACAERM Cc1c(C(=O)[O-])[nH]c2c[nH]c(=O)cc12 238533765 573836149 /nfs/dbraw/zinc/83/61/49/573836149.db2.gz CURILACFKMWCFD-UHFFFAOYSA-N -1 0 192.174 0.863 10 0 ACAERM Cc1c(C(=O)[O-])[nH]c(C[NH3+])c1C(=O)[O-] 238533580 573836384 /nfs/dbraw/zinc/83/63/84/573836384.db2.gz ZNWGAJXGCGDPKV-UHFFFAOYSA-N -1 0 198.178 0.178 10 0 ACAERM O=C([O-])CC[C@@H]1COC[C@H]1F 258432115 573836568 /nfs/dbraw/zinc/83/65/68/573836568.db2.gz DBVCVBOQDBVIGV-PHDIDXHHSA-N -1 0 162.160 0.836 10 0 ACAERM CC(C)OC(=O)CNC=CC(=O)[O-] 308756784 573836626 /nfs/dbraw/zinc/83/66/26/573836626.db2.gz UYHSKQYKPLYCIX-ONEGZZNKSA-N -1 0 187.195 0.126 10 0 ACAERM CC(C)OC(=O)CNC=CC(=O)[O-] 308756783 573837037 /nfs/dbraw/zinc/83/70/37/573837037.db2.gz UYHSKQYKPLYCIX-ARJAWSKDSA-N -1 0 187.195 0.126 10 0 ACAERM CC(C)(C)Cc1[nH]c(=O)[nH]c1C(=O)[O-] 258153120 573837074 /nfs/dbraw/zinc/83/70/74/573837074.db2.gz PPGYYUKPRPIBLG-UHFFFAOYSA-N -1 0 198.222 0.990 10 0 ACAERM COC(=O)/C=C\[C@H](C)CC(=O)[O-] 214986820 573837080 /nfs/dbraw/zinc/83/70/80/573837080.db2.gz WZXBIXOFDLUMNM-SYDCGGLASA-N -1 0 172.180 0.826 10 0 ACAERM Cn1nnc2c1C=CC2C(=O)[O-] 238535589 573838260 /nfs/dbraw/zinc/83/82/60/573838260.db2.gz WLWQBLKLVJOEPL-SCSAIBSYSA-N -1 0 165.152 0.010 10 0 ACAERM Cc1c[nH]c(=O)c(O)c1C(=O)[O-] 238534252 573838347 /nfs/dbraw/zinc/83/83/47/573838347.db2.gz PTYIPXNMRANPOG-UHFFFAOYSA-N -1 0 169.136 0.499 10 0 ACAERM C[C@@]1(c2n[nH]c(=O)[n-]2)CCCO1 87229466 573839257 /nfs/dbraw/zinc/83/92/57/573839257.db2.gz HTVNAHVTKXDDOD-ZETCQYMHSA-N -1 0 169.184 0.124 10 0 ACAERM CC(C)(C(=O)[O-])N1N=C[C@H]2C=C[C@@H]21 238158304 573839307 /nfs/dbraw/zinc/83/93/07/573839307.db2.gz VVTHWGLBZCXUOU-RQJHMYQMSA-N -1 0 180.207 0.706 10 0 ACAERM CC(C)(C(=O)[O-])N1N=C[C@@H]2C=C[C@@H]21 238158279 573839328 /nfs/dbraw/zinc/83/93/28/573839328.db2.gz VVTHWGLBZCXUOU-BQBZGAKWSA-N -1 0 180.207 0.706 10 0 ACAERM C[C@@]1(c2noc(=NN)[n-]2)CCCO1 87229256 573839339 /nfs/dbraw/zinc/83/93/39/573839339.db2.gz MLCCMACTLFLHJZ-ZETCQYMHSA-N -1 0 184.199 0.381 10 0 ACAERM C[C@]1(c2n[nH]c(=O)[n-]2)CCCO1 87229465 573839457 /nfs/dbraw/zinc/83/94/57/573839457.db2.gz HTVNAHVTKXDDOD-SSDOTTSWSA-N -1 0 169.184 0.124 10 0 ACAERM C[C@]1(c2noc(=NN)[n-]2)CCCO1 87229255 573839787 /nfs/dbraw/zinc/83/97/87/573839787.db2.gz MLCCMACTLFLHJZ-SSDOTTSWSA-N -1 0 184.199 0.381 10 0 ACAERM COCCC/C=C\C[C@H](O)C(=O)[O-] 78687817 573839794 /nfs/dbraw/zinc/83/97/94/573839794.db2.gz HMPMNCUIGVNCHO-LTMVXPGCSA-N -1 0 188.223 0.805 10 0 ACAERM Cn1nnc2c1[N-]C(=S)SC2 238535429 573839879 /nfs/dbraw/zinc/83/98/79/573839879.db2.gz WCOPUGOBZIZYMQ-UHFFFAOYSA-N -1 0 186.265 0.759 10 0 ACAERM CCO[N-]C(=O)[C@@]1(C)CCCO1 87230387 573841586 /nfs/dbraw/zinc/84/15/86/573841586.db2.gz LENAHMZLLTWRCA-MRVPVSSYSA-N -1 0 173.212 0.623 10 0 ACAERM O=C([O-])c1ccc2c(c1)OC[C@@H](O)C2 257887475 573840624 /nfs/dbraw/zinc/84/06/24/573840624.db2.gz WLRYBEXGXZEIPK-QMMMGPOBSA-N -1 0 194.186 0.681 10 0 ACAERM O=C([O-])c1ccc2c(c1)OC[C@H](O)C2 257887474 573840662 /nfs/dbraw/zinc/84/06/62/573840662.db2.gz WLRYBEXGXZEIPK-MRVPVSSYSA-N -1 0 194.186 0.681 10 0 ACAERM C[C@@]1(c2nc(=O)o[n-]2)CCCO1 87228986 573840726 /nfs/dbraw/zinc/84/07/26/573840726.db2.gz UWYGVEORIHHGJE-ZETCQYMHSA-N -1 0 170.168 0.801 10 0 ACAERM CC(C)C[C@@H]1C(=O)OC[C@H]1C(=O)[O-] 238157826 573840741 /nfs/dbraw/zinc/84/07/41/573840741.db2.gz MXSSNGAUKDBBBI-NKWVEPMBSA-N -1 0 186.207 0.906 10 0 ACAERM CCO[N-]C(=O)[C@]1(C)CCCO1 87230386 573840840 /nfs/dbraw/zinc/84/08/40/573840840.db2.gz LENAHMZLLTWRCA-QMMMGPOBSA-N -1 0 173.212 0.623 10 0 ACAERM COCCC/C=C/C[C@@H](O)C(=O)[O-] 78687831 573840890 /nfs/dbraw/zinc/84/08/90/573840890.db2.gz HMPMNCUIGVNCHO-BYDTYLDUSA-N -1 0 188.223 0.805 10 0 ACAERM Cc1c(C(=O)[O-])ccc2ncnn12 238535191 573840906 /nfs/dbraw/zinc/84/09/06/573840906.db2.gz BNWQZDOFIJPSBX-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1c(C(=O)[O-])cc(O)c(=O)n1C 238534481 573841046 /nfs/dbraw/zinc/84/10/46/573841046.db2.gz ZKIAJJZSRQVKJW-UHFFFAOYSA-N -1 0 183.163 0.098 10 0 ACAERM CCOCc1oncc1C(=O)[O-] 257885903 573841215 /nfs/dbraw/zinc/84/12/15/573841215.db2.gz IAPQHLUBTNGFKW-UHFFFAOYSA-N -1 0 171.152 0.909 10 0 ACAERM Cc1c(C(=O)[O-])[nH]c2cnn(C)c12 238533937 573841273 /nfs/dbraw/zinc/84/12/73/573841273.db2.gz BRKSAXQPYYQHQV-UHFFFAOYSA-N -1 0 179.179 0.908 10 0 ACAERM Cn1nnc2c1C=CC2C(=O)[O-] 238535546 573841557 /nfs/dbraw/zinc/84/15/57/573841557.db2.gz WLWQBLKLVJOEPL-BYPYZUCNSA-N -1 0 165.152 0.010 10 0 ACAERM COCCC/C=C\C[C@@H](O)C(=O)[O-] 78687827 573842633 /nfs/dbraw/zinc/84/26/33/573842633.db2.gz HMPMNCUIGVNCHO-DLRBJTRDSA-N -1 0 188.223 0.805 10 0 ACAERM CC(C)NC(=O)n1[n-]c(N)cc1=O 238158140 573842612 /nfs/dbraw/zinc/84/26/12/573842612.db2.gz YNXKNZNOISRLPS-UHFFFAOYSA-N -1 0 184.199 0.137 10 0 ACAERM CC(C)OC(=O)c1cc(C(=O)[O-])n[nH]1 257885930 573842616 /nfs/dbraw/zinc/84/26/16/573842616.db2.gz ICLQYPCQPMIJEJ-UHFFFAOYSA-N -1 0 198.178 0.673 10 0 ACAERM CC(C)C[C@H]1OCC(=O)C=C1[O-] 238156389 573842777 /nfs/dbraw/zinc/84/27/77/573842777.db2.gz VVKXOLYYYZDRNJ-SECBINFHSA-N -1 0 170.208 0.960 10 0 ACAERM CN(C)Cc1n[nH]cc1C(=O)[O-] 257887349 573843045 /nfs/dbraw/zinc/84/30/45/573843045.db2.gz IGCLTFHJMFAWFB-UHFFFAOYSA-N -1 0 169.184 0.170 10 0 ACAERM O=C([O-])CC[C@H](O)CNc1cc[nH]c1 258968757 573843101 /nfs/dbraw/zinc/84/31/01/573843101.db2.gz LHDOCLKBHQXMHF-QMMMGPOBSA-N -1 0 198.222 0.652 10 0 ACAERM O=C([O-])c1ncnc2c1CSC2 84309672 573843110 /nfs/dbraw/zinc/84/31/10/573843110.db2.gz VODBFSFFJJICIL-UHFFFAOYSA-N -1 0 182.204 0.922 10 0 ACAERM CC(=O)c1[nH]cnc1C(=O)[O-] 238157608 573843114 /nfs/dbraw/zinc/84/31/14/573843114.db2.gz KVIRJEKZHBDLTG-UHFFFAOYSA-N -1 0 154.125 0.311 10 0 ACAERM CC(C)Cc1c(C(=O)[O-])[nH]c(=O)n1C 258150188 573843226 /nfs/dbraw/zinc/84/32/26/573843226.db2.gz PHFLJPUHDNWTTI-UHFFFAOYSA-N -1 0 198.222 0.610 10 0 ACAERM CC(C)c1cnc(N)nc1C(=O)[O-] 257887278 573843393 /nfs/dbraw/zinc/84/33/93/573843393.db2.gz MUBARABWSWXRJG-UHFFFAOYSA-N -1 0 181.195 0.880 10 0 ACAERM Cc1c(C(=O)[O-])nn2c1C=NC2=O 238536713 573843468 /nfs/dbraw/zinc/84/34/68/573843468.db2.gz ROPACRFRTUPFGP-UHFFFAOYSA-N -1 0 179.135 0.290 10 0 ACAERM C[C@@]12O[C@]1(C)[C@@H](C(=O)[O-])CC2=O 238536622 573843637 /nfs/dbraw/zinc/84/36/37/573843637.db2.gz UQSOXUFIMRFTLS-VXFFBNABSA-N -1 0 170.164 0.208 10 0 ACAERM C/C=C(\C)C(=O)OCC(=O)[N-]OC 308450572 573843653 /nfs/dbraw/zinc/84/36/53/573843653.db2.gz DIWVSHRTAJHMEW-GQCTYLIASA-N -1 0 187.195 0.173 10 0 ACAERM Cc1cnc(OC(F)F)[n-]c1=O 238536484 573843706 /nfs/dbraw/zinc/84/37/06/573843706.db2.gz FNXQFSAKTZQDCQ-UHFFFAOYSA-N -1 0 176.122 0.680 10 0 ACAERM CC(C)Cn1[n-]cc(CO)c1=O 258158469 573844969 /nfs/dbraw/zinc/84/49/69/573844969.db2.gz YGZFHQHUXQTLKR-UHFFFAOYSA-N -1 0 170.212 0.737 10 0 ACAERM Cc1c(C(=O)[O-])cnn1[C@H]1CCOC1 238536059 573845092 /nfs/dbraw/zinc/84/50/92/573845092.db2.gz QILGIRUVEBZDON-ZETCQYMHSA-N -1 0 196.206 0.851 10 0 ACAERM CC(C)C[C@@H]1NC(=O)O[C@H]1C(=O)[O-] 238160581 573845182 /nfs/dbraw/zinc/84/51/82/573845182.db2.gz WQOUSSHMBFCZNC-NTSWFWBYSA-N -1 0 187.195 0.594 10 0 ACAERM CCn1[n-]c2c(c1=O)COC2 258517040 573848041 /nfs/dbraw/zinc/84/80/41/573848041.db2.gz LXOGHCYDIUDVEQ-UHFFFAOYSA-N -1 0 154.169 0.639 10 0 ACAERM Cc1c(C(=O)[O-])sc(=S)n1N 238537642 573848192 /nfs/dbraw/zinc/84/81/92/573848192.db2.gz XVDWZHSWOZNKNZ-UHFFFAOYSA-N -1 0 190.249 1.000 10 0 ACAERM CC(C)[C@@H](CO)[P@@](=O)([O-])O 238152858 573848247 /nfs/dbraw/zinc/84/82/47/573848247.db2.gz DHZLCALZSRZOJD-RXMQYKEDSA-N -1 0 168.129 0.181 10 0 ACAERM CC(C)(C(=O)[O-])C1C[C@@H](O)[C@H](O)C1 238152337 573848407 /nfs/dbraw/zinc/84/84/07/573848407.db2.gz CSRTXULFJINHIO-RNFRBKRXSA-N -1 0 188.223 0.229 10 0 ACAERM CCOc1ncc(C(=O)[O-])n1CC 258160875 573848540 /nfs/dbraw/zinc/84/85/40/573848540.db2.gz LURFZMNDILDFKO-UHFFFAOYSA-N -1 0 184.195 1.000 10 0 ACAERM Cn1ncc(C(=O)[S-])c1N 257890031 573859646 /nfs/dbraw/zinc/85/96/46/573859646.db2.gz IVASWYMXYDKXCH-UHFFFAOYSA-N -1 0 157.198 0.072 10 0 ACAERM CC(C)C[C@@H](O)[P@@H](=O)[O-] 238153206 573849812 /nfs/dbraw/zinc/84/98/12/573849812.db2.gz GSRFHENULDOFSW-YFKPBYRVSA-N -1 0 152.130 0.818 10 0 ACAERM CC(C)(C1CC1)[C@H](O)C(=O)[O-] 238152060 573850064 /nfs/dbraw/zinc/85/00/64/573850064.db2.gz XNJBKRGGWCKFFV-ZCFIWIBFSA-N -1 0 158.197 0.868 10 0 ACAERM O=c1cc(-c2ccoc2)[n-][nH]1 101179925 573850207 /nfs/dbraw/zinc/85/02/07/573850207.db2.gz ZHXWFIRWJMDAED-UHFFFAOYSA-N -1 0 150.137 0.504 10 0 ACAERM Nc1cnsc1C(=O)[S-] 258161989 573850549 /nfs/dbraw/zinc/85/05/49/573850549.db2.gz QOEJGUKEVMGNMW-UHFFFAOYSA-N -1 0 160.223 0.795 10 0 ACAERM Cc1nc(=N[C@H]2CC[C@@H]2O)s[n-]1 585298274 573850311 /nfs/dbraw/zinc/85/03/11/573850311.db2.gz SDDDYHCTGUTXKG-WDSKDSINSA-N -1 0 185.252 0.204 10 0 ACAERM O=C([O-])C(=O)c1cccc2[nH]cnc12 258163032 573851379 /nfs/dbraw/zinc/85/13/79/573851379.db2.gz VEARHHLWYNTXGN-UHFFFAOYSA-N -1 0 190.158 0.830 10 0 ACAERM Cc1c(CN/C=C\C(=O)[O-])cnn1C 308455135 573851421 /nfs/dbraw/zinc/85/14/21/573851421.db2.gz VMTFSTZIHKRKOM-ARJAWSKDSA-N -1 0 195.222 0.416 10 0 ACAERM Cc1c(O)ccc(C(=O)C(=O)[O-])c1O 238539121 573851708 /nfs/dbraw/zinc/85/17/08/573851708.db2.gz JYVNFGRVIZKZQH-UHFFFAOYSA-N -1 0 196.158 0.674 10 0 ACAERM Cn1nc(CCF)c(F)c1C(=O)[O-] 238539755 573851861 /nfs/dbraw/zinc/85/18/61/573851861.db2.gz JEARSZMEYNINFI-UHFFFAOYSA-N -1 0 190.149 0.769 10 0 ACAERM Cc1cnc2cnnn2c1C(=O)[O-] 257889354 573852060 /nfs/dbraw/zinc/85/20/60/573852060.db2.gz NECIOKZCINYDQA-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM COc1ccncc1COCC(=O)[O-] 308454837 573852156 /nfs/dbraw/zinc/85/21/56/573852156.db2.gz CVEORLVYIPOHLZ-UHFFFAOYSA-N -1 0 197.190 0.691 10 0 ACAERM O=C([O-])Cc1nc([C@@H]2CCOC2)c[nH]1 258161649 573852655 /nfs/dbraw/zinc/85/26/55/573852655.db2.gz SVIBFRZQNLOEKV-ZCFIWIBFSA-N -1 0 196.206 0.541 10 0 ACAERM CNc1n[nH]c(C)c1C(=O)[O-] 79514896 573852328 /nfs/dbraw/zinc/85/23/28/573852328.db2.gz NFLKKQODMBSDHE-UHFFFAOYSA-N -1 0 155.157 0.458 10 0 ACAERM Cn1nc(N)c2[nH]c(C(=O)[O-])cc21 238542338 573854478 /nfs/dbraw/zinc/85/44/78/573854478.db2.gz MZGATLJZQWYRQJ-UHFFFAOYSA-N -1 0 180.167 0.182 10 0 ACAERM CCc1cc2nc(C(=O)[O-])ccn2n1 257888603 573853622 /nfs/dbraw/zinc/85/36/22/573853622.db2.gz WQZXPLMVYKBCBD-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM O=C([O-])C[C@@H](CO)C1CC1 258436986 573853677 /nfs/dbraw/zinc/85/36/77/573853677.db2.gz DPMWZCPNLRGFBF-LURJTMIESA-N -1 0 144.170 0.480 10 0 ACAERM CC1(C)OC(=O)C[C@@]1(C)C(=O)[O-] 238166022 573853716 /nfs/dbraw/zinc/85/37/16/573853716.db2.gz AFUTUBMLNGBPSV-QMMMGPOBSA-N -1 0 172.180 0.803 10 0 ACAERM CC(C)Nc1nc(N)nc(=S)[n-]1 238166631 573853889 /nfs/dbraw/zinc/85/38/89/573853889.db2.gz GDKPKAUZECOZDH-UHFFFAOYSA-N -1 0 185.256 0.563 10 0 ACAERM O=C([O-])C[C@H](CO)C1CC1 258436988 573853934 /nfs/dbraw/zinc/85/39/34/573853934.db2.gz DPMWZCPNLRGFBF-ZCFIWIBFSA-N -1 0 144.170 0.480 10 0 ACAERM O=C([O-])/C=C\c1ncc2cnccn12 308454558 573853946 /nfs/dbraw/zinc/85/39/46/573853946.db2.gz QKHOJLNYORETDO-UPHRSURJSA-N -1 0 189.174 0.827 10 0 ACAERM O=C([O-])c1n[nH]nc1CN1CCCC1 257888837 573854068 /nfs/dbraw/zinc/85/40/68/573854068.db2.gz IQMKYZABPOIHEU-UHFFFAOYSA-N -1 0 196.210 0.099 10 0 ACAERM CCCN(C)C(=O)c1cc(=O)[n-]o1 308454504 573854433 /nfs/dbraw/zinc/85/44/33/573854433.db2.gz FQXMPPISKNLNRM-UHFFFAOYSA-N -1 0 184.195 0.862 10 0 ACAERM CC(C)OC(=O)c1cc(C(=O)[O-])on1 257888796 573854383 /nfs/dbraw/zinc/85/43/83/573854383.db2.gz IODLYLPZMNCVAB-UHFFFAOYSA-N -1 0 199.162 0.938 10 0 ACAERM CC1(C)OC(=O)C[C@]1(Cl)C(=O)[O-] 238166417 573856060 /nfs/dbraw/zinc/85/60/60/573856060.db2.gz NMQGZVOXLQKVML-ZETCQYMHSA-N -1 0 192.598 0.774 10 0 ACAERM CC(C)[C@@H]1NC(=O)O[C@@H]1C(=O)[O-] 238165841 573856066 /nfs/dbraw/zinc/85/60/66/573856066.db2.gz CHHQTJLRHFQRRJ-WHFBIAKZSA-N -1 0 173.168 0.204 10 0 ACAERM O=C([O-])c1cnc(CCO)s1 257889176 573855462 /nfs/dbraw/zinc/85/54/62/573855462.db2.gz AXIPSJHVZBWVAG-UHFFFAOYSA-N -1 0 173.193 0.376 10 0 ACAERM CC(C)C[C@H]1NC(=O)O[C@H]1C(=O)[O-] 238153429 573855510 /nfs/dbraw/zinc/85/55/10/573855510.db2.gz WQOUSSHMBFCZNC-PHDIDXHHSA-N -1 0 187.195 0.594 10 0 ACAERM O=C([O-])C[C@H]1CC(=O)N(C2CCC2)C1 258163729 573855580 /nfs/dbraw/zinc/85/55/80/573855580.db2.gz SXTKQPOCCCUVCP-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM CC(=O)c1cncc(CC(=O)[O-])c1 238154330 573856228 /nfs/dbraw/zinc/85/62/28/573856228.db2.gz ZVQXCHWDNODZOP-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM O=C([O-])Cc1c[nH]c([C@H]2CCOC2)n1 258155491 573855938 /nfs/dbraw/zinc/85/59/38/573855938.db2.gz SIQZIJRMLCIXJA-LURJTMIESA-N -1 0 196.206 0.541 10 0 ACAERM Cc1nnc(N2CCC[C@H]2C(=O)[O-])o1 238542274 573855946 /nfs/dbraw/zinc/85/59/46/573855946.db2.gz YVHWRPVVHYPQDV-LURJTMIESA-N -1 0 197.194 0.431 10 0 ACAERM CC1(C)OC(=O)C[C@@]1(Cl)C(=O)[O-] 238166052 573856236 /nfs/dbraw/zinc/85/62/36/573856236.db2.gz NMQGZVOXLQKVML-SSDOTTSWSA-N -1 0 192.598 0.774 10 0 ACAERM CSCc1cnn(C)c1C(=O)[O-] 257889971 573856099 /nfs/dbraw/zinc/85/60/99/573856099.db2.gz ITUVXQDIZYOGKA-UHFFFAOYSA-N -1 0 186.236 0.981 10 0 ACAERM CC(=O)[C@@H]1C[C@@H](C(=O)[O-])CO1 238168172 573857968 /nfs/dbraw/zinc/85/79/68/573857968.db2.gz URPFFUDFSCAGGR-RITPCOANSA-N -1 0 158.153 0.065 10 0 ACAERM O=C1NCC1=C([O-])c1ccccc1 101266424 573859546 /nfs/dbraw/zinc/85/95/46/573859546.db2.gz DIAYZYZSSYTVJR-MRVPVSSYSA-N -1 0 175.187 0.615 10 0 ACAERM O=C([O-])C[C@@H]1CC(=O)N(C2CCC2)C1 258163733 573859659 /nfs/dbraw/zinc/85/96/59/573859659.db2.gz SXTKQPOCCCUVCP-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM Cn1cc(NC(N)=S)cc1C(=O)[O-] 238546798 573860026 /nfs/dbraw/zinc/86/00/26/573860026.db2.gz LWINDYUBALIQEK-UHFFFAOYSA-N -1 0 199.235 0.379 10 0 ACAERM Cc1cccc([C@H](O)C(=O)[O-])c1N 238547382 573859794 /nfs/dbraw/zinc/85/97/94/573859794.db2.gz OFHPUJJYYJNASU-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM CC(C)Oc1nc(=O)o[n-]1 238167312 573860185 /nfs/dbraw/zinc/86/01/85/573860185.db2.gz WHPKXHJSGFBDNB-UHFFFAOYSA-N -1 0 144.130 0.150 10 0 ACAERM CC(C)[C@H]1C=C(CC(=O)[O-])C(=O)O1 238169907 573862376 /nfs/dbraw/zinc/86/23/76/573862376.db2.gz COFRRDDFVZSVFW-SSDOTTSWSA-N -1 0 184.191 0.969 10 0 ACAERM O=C([O-])Cc1cnc(=O)[nH]c1Cl 258164485 573862386 /nfs/dbraw/zinc/86/23/86/573862386.db2.gz QURDECYUOCUIQM-UHFFFAOYSA-N -1 0 188.570 0.463 10 0 ACAERM OCc1cc(=S)nc2[n-]cnn12 101259603 573862398 /nfs/dbraw/zinc/86/23/98/573862398.db2.gz OLNHZQJUSKKJAU-UHFFFAOYSA-N -1 0 182.208 0.279 10 0 ACAERM Cn1ncc(N)c1-n1cn[n-]c1=S 238546569 573862418 /nfs/dbraw/zinc/86/24/18/573862418.db2.gz FZAWSSWOFFQFFJ-UHFFFAOYSA-N -1 0 196.239 0.246 10 0 ACAERM CC1(C)OC=C(C(=O)[O-])C(=O)O1 238169755 573864095 /nfs/dbraw/zinc/86/40/95/573864095.db2.gz AWNBLSOKNAQNSC-UHFFFAOYSA-N -1 0 172.136 0.264 10 0 ACAERM CC(C)[C@H]1C[C@]1(C(N)=O)C(=O)[O-] 238171945 573862574 /nfs/dbraw/zinc/86/25/74/573862574.db2.gz OZMJDSZXUSPXAB-XRGYYRRGSA-N -1 0 171.196 0.219 10 0 ACAERM CCC[C@@H](Cc1cnn(C)n1)C(=O)[O-] 308458140 573864139 /nfs/dbraw/zinc/86/41/39/573864139.db2.gz CHZPFTJXKIKKDB-ZETCQYMHSA-N -1 0 197.238 0.859 10 0 ACAERM CC(C)(C)[C@H](F)[C@@H]([NH3+])C(=O)[O-] 238169852 573862734 /nfs/dbraw/zinc/86/27/34/573862734.db2.gz XQVQNUYOUPKMEQ-RFZPGFLSSA-N -1 0 163.192 0.783 10 0 ACAERM NC(=O)[C@@]1(C(=O)[O-])OC12CCCCC2 238548090 573862904 /nfs/dbraw/zinc/86/29/04/573862904.db2.gz ZPUIOSJGZGQRCN-VIFPVBQESA-N -1 0 199.206 0.028 10 0 ACAERM CC(C)Cc1c[nH]c([C@@H](N)C(=O)[O-])n1 259214421 573862959 /nfs/dbraw/zinc/86/29/59/573862959.db2.gz YRURDPNEZCBODE-SSDOTTSWSA-N -1 0 197.238 0.693 10 0 ACAERM CO[N-]C(=O)CSc1cnccn1 308457823 573863072 /nfs/dbraw/zinc/86/30/72/573863072.db2.gz GOKDCDCHUIXUIA-UHFFFAOYSA-N -1 0 199.235 0.246 10 0 ACAERM S=c1cns[n-]1 76500921 573863109 /nfs/dbraw/zinc/86/31/09/573863109.db2.gz VHLOYTVXNWTTHQ-UHFFFAOYSA-N -1 0 118.186 0.827 10 0 ACAERM CC(C)N1C(=O)[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-] 257891148 573863274 /nfs/dbraw/zinc/86/32/74/573863274.db2.gz NKKIPCKHAVTKFE-RRKCRQDMSA-N -1 0 183.207 0.326 10 0 ACAERM Cn1ncc2c(CC(=O)[O-])cncc21 238547175 573863340 /nfs/dbraw/zinc/86/33/40/573863340.db2.gz RTBJFJASYGZODV-UHFFFAOYSA-N -1 0 191.190 0.595 10 0 ACAERM CC(C)(C)[C@H](F)[C@H]([NH3+])C(=O)[O-] 238169873 573864145 /nfs/dbraw/zinc/86/41/45/573864145.db2.gz XQVQNUYOUPKMEQ-CRCLSJGQSA-N -1 0 163.192 0.783 10 0 ACAERM Cc1ccc(C(=O)C(=O)[O-])o1 238548209 573863523 /nfs/dbraw/zinc/86/35/23/573863523.db2.gz KTJBHRCCETZBCO-UHFFFAOYSA-N -1 0 154.121 0.855 10 0 ACAERM NC(=O)[C@@](F)(C(=O)[O-])c1ccccc1 238547155 573863612 /nfs/dbraw/zinc/86/36/12/573863612.db2.gz KGMZXSBCBSCPHA-SECBINFHSA-N -1 0 197.165 0.421 10 0 ACAERM Nc1ccc2ccc(C(=O)[O-])nc2n1 76499681 573863676 /nfs/dbraw/zinc/86/36/76/573863676.db2.gz NGGKKKSUZUECNL-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM CC(C)[C@@H]1OC(=O)C[C@@H]1C(=O)[O-] 238170105 573863749 /nfs/dbraw/zinc/86/37/49/573863749.db2.gz OMEQEJOALPBJRF-FSPLSTOPSA-N -1 0 172.180 0.659 10 0 ACAERM CC(C)[C@H]1C[C@]1(NC=O)C(=O)[O-] 238172065 573863808 /nfs/dbraw/zinc/86/38/08/573863808.db2.gz XQJZHIRPTWUKCX-HTRCEHHLSA-N -1 0 171.196 0.232 10 0 ACAERM CC(=O)[C@@H]1C[C@H](C(=O)[O-])CO1 238169898 573863854 /nfs/dbraw/zinc/86/38/54/573863854.db2.gz URPFFUDFSCAGGR-WDSKDSINSA-N -1 0 158.153 0.065 10 0 ACAERM CC(C)(O)C(=O)[C@@H]1C[C@@]1(C)C(=O)[O-] 238172019 573863941 /nfs/dbraw/zinc/86/39/41/573863941.db2.gz SZQIUKJGGVBRBJ-SSDLBLMSSA-N -1 0 186.207 0.437 10 0 ACAERM CCN1C(=O)CC[C@H](C(=O)[O-])[C@@H]1C 84345953 573864067 /nfs/dbraw/zinc/86/40/67/573864067.db2.gz YNIMASSGEWPAPV-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM CCn1nccc1[C@H](O)C(=O)[O-] 84379425 573867589 /nfs/dbraw/zinc/86/75/89/573867589.db2.gz OVBMRQSKFYPSEI-LURJTMIESA-N -1 0 170.168 0.021 10 0 ACAERM CCN1C(=O)OC[C@@]1(C)CC(=O)[O-] 257891699 573867720 /nfs/dbraw/zinc/86/77/20/573867720.db2.gz GQBBGCCWIQPQAD-MRVPVSSYSA-N -1 0 187.195 0.692 10 0 ACAERM O=C([O-])[C@@H]1C[C@@]12CC[C@H](O)C2 258438710 573867782 /nfs/dbraw/zinc/86/77/82/573867782.db2.gz DUYUDMNUCHFSDI-HAFWLYHUSA-N -1 0 156.181 0.622 10 0 ACAERM Cc1ccc([C@H](O)C(=O)[O-])cn1 84379366 573867970 /nfs/dbraw/zinc/86/79/70/573867970.db2.gz LDLQQFJOPCPZSE-ZETCQYMHSA-N -1 0 167.164 0.508 10 0 ACAERM CCN1C(=O)OC[C@]1(C)CC(=O)[O-] 257891703 573867980 /nfs/dbraw/zinc/86/79/80/573867980.db2.gz GQBBGCCWIQPQAD-QMMMGPOBSA-N -1 0 187.195 0.692 10 0 ACAERM CCn1cc([C@@H](O)C(=O)[O-])cn1 84379288 573868134 /nfs/dbraw/zinc/86/81/34/573868134.db2.gz CUKSRXVXOVHYBF-ZCFIWIBFSA-N -1 0 170.168 0.021 10 0 ACAERM CC(C)[C@H]1CNC(=O)C[C@H]1CC(=O)[O-] 238162788 573868311 /nfs/dbraw/zinc/86/83/11/573868311.db2.gz BQMQUUYAIDMZTR-JGVFFNPUSA-N -1 0 199.250 0.869 10 0 ACAERM CC(=O)[C@@H]1CCC(=O)C[C@H]1C(=O)[O-] 238161863 573868356 /nfs/dbraw/zinc/86/83/56/573868356.db2.gz JPXKDVRHHSMZKC-JGVFFNPUSA-N -1 0 184.191 0.645 10 0 ACAERM CO[C@@H](CS(=O)(=O)[O-])C1CCC1 258165342 573868365 /nfs/dbraw/zinc/86/83/65/573868365.db2.gz TWFPPTWCJWJTRM-ZETCQYMHSA-N -1 0 194.252 0.689 10 0 ACAERM CC1C(=O)N=C(C=O)[N-]C1=O 258438691 573868392 /nfs/dbraw/zinc/86/83/92/573868392.db2.gz DUKCAQQNCCULOL-UHFFFAOYSA-N -1 0 154.125 0.009 10 0 ACAERM Cc1coc(=O)c(C(=O)[O-])c1 238548516 573868596 /nfs/dbraw/zinc/86/85/96/573868596.db2.gz XVDRXIIYNFBEAL-UHFFFAOYSA-N -1 0 154.121 0.646 10 0 ACAERM CO[C@H](CS(=O)(=O)[O-])C1CCC1 258165339 573868635 /nfs/dbraw/zinc/86/86/35/573868635.db2.gz TWFPPTWCJWJTRM-SSDOTTSWSA-N -1 0 194.252 0.689 10 0 ACAERM Cn1nc(CF)cc1C(=O)[O-] 238540261 573868639 /nfs/dbraw/zinc/86/86/39/573868639.db2.gz CDBRUGZGZJACAW-UHFFFAOYSA-N -1 0 158.132 0.588 10 0 ACAERM O=C([O-])CNc1[nH]c2c([nH+]1)CCCC2 258165309 573868756 /nfs/dbraw/zinc/86/87/56/573868756.db2.gz TVQUYGMLFNJDHS-UHFFFAOYSA-N -1 0 195.222 0.785 10 0 ACAERM CNC(=O)N1CC[C@@H](CC(=O)[O-])C1 84380576 573869034 /nfs/dbraw/zinc/86/90/34/573869034.db2.gz OGJUGNMCGDYPSG-LURJTMIESA-N -1 0 186.211 0.122 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1Cc2ccccc2N1 84379348 573869091 /nfs/dbraw/zinc/86/90/91/573869091.db2.gz AFTIRCFJUFGHTR-IUCAKERBSA-N -1 0 193.202 0.469 10 0 ACAERM CCC(=O)N1CC[C@H](CC(=O)[O-])C1 84379671 573869102 /nfs/dbraw/zinc/86/91/02/573869102.db2.gz NEUVMRWWOIQCJN-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM CCn1cc([C@H](O)C(=O)[O-])cn1 84379287 573869316 /nfs/dbraw/zinc/86/93/16/573869316.db2.gz CUKSRXVXOVHYBF-LURJTMIESA-N -1 0 170.168 0.021 10 0 ACAERM C[C@@H]1SC(=O)C=C1[O-] 101624302 573869449 /nfs/dbraw/zinc/86/94/49/573869449.db2.gz NMOITQIHWFRQNO-VKHMYHEASA-N -1 0 130.168 0.608 10 0 ACAERM CC(C)C[C@@H]1OCC(=O)C=C1[O-] 238162817 573869455 /nfs/dbraw/zinc/86/94/55/573869455.db2.gz VVKXOLYYYZDRNJ-VIFPVBQESA-N -1 0 170.208 0.960 10 0 ACAERM O=C([O-])[C@@H]1C[C@@]12CC[C@@H](O)C2 258438703 573869497 /nfs/dbraw/zinc/86/94/97/573869497.db2.gz DUYUDMNUCHFSDI-CHKWXVPMSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])Cc1nncc(C2CCC2)n1 257889647 573870242 /nfs/dbraw/zinc/87/02/42/573870242.db2.gz WVKKHKNLALWTLY-UHFFFAOYSA-N -1 0 193.206 0.766 10 0 ACAERM CSC(=O)c1cncc(C(=O)[O-])n1 257891367 573870584 /nfs/dbraw/zinc/87/05/84/573870584.db2.gz JBUNCDWWNQUEBZ-UHFFFAOYSA-N -1 0 198.203 0.678 10 0 ACAERM CC1(C)OC(=O)C(Cl)=C1C(=O)[O-] 238165045 573872122 /nfs/dbraw/zinc/87/21/22/573872122.db2.gz KWLPQNOCRTWTHB-UHFFFAOYSA-N -1 0 190.582 0.899 10 0 ACAERM CC(C)[C@@H]1C[C@]1(C(N)=O)C(=O)[O-] 238163313 573871915 /nfs/dbraw/zinc/87/19/15/573871915.db2.gz OZMJDSZXUSPXAB-XNCJUZBTSA-N -1 0 171.196 0.219 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)N1CC(C(=O)[O-])C1 84407928 573873738 /nfs/dbraw/zinc/87/37/38/573873738.db2.gz KRDAITWTBCJZDQ-CAHLUQPWSA-N -1 0 198.222 0.121 10 0 ACAERM N#CNC[C@H]1[C@H](C(=O)[O-])C1(F)F 715364705 573873200 /nfs/dbraw/zinc/87/32/00/573873200.db2.gz UVHLJPSGTHIPBB-IUYQGCFVSA-N -1 0 176.122 0.023 10 0 ACAERM C[C@]1(c2ccoc2)NC(=O)NC1=O 87290566 573873257 /nfs/dbraw/zinc/87/32/57/573873257.db2.gz OSPVJEDNZNLRQD-MRVPVSSYSA-N -1 0 180.163 0.334 10 0 ACAERM C[C@@]1(c2ccoc2)NC(=O)NC1=O 87290565 573873761 /nfs/dbraw/zinc/87/37/61/573873761.db2.gz OSPVJEDNZNLRQD-QMMMGPOBSA-N -1 0 180.163 0.334 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)N1CC(C(=O)[O-])C1 84407922 573873720 /nfs/dbraw/zinc/87/37/20/573873720.db2.gz KRDAITWTBCJZDQ-VDTYLAMSSA-N -1 0 198.222 0.121 10 0 ACAERM CC1C=CC(CO)(C(=O)[O-])C=C1 238176177 573877098 /nfs/dbraw/zinc/87/70/98/573877098.db2.gz YDGAXSKFXSCXBK-UHFFFAOYSA-N -1 0 168.192 0.812 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C[C@@H]1C(=O)O2 101715579 573876610 /nfs/dbraw/zinc/87/66/10/573876610.db2.gz YWHQIVJPIBHBSV-YUPRTTJUSA-N -1 0 156.137 0.023 10 0 ACAERM C/C=C\C(=O)N[C@@H](C)CC(=O)[O-] 205516412 573876655 /nfs/dbraw/zinc/87/66/55/573876655.db2.gz CONPIQJPQMCUMK-SYDCGGLASA-N -1 0 171.196 0.542 10 0 ACAERM Cc1nc(NC(C)C)nc(=O)[n-]1 238165526 573876870 /nfs/dbraw/zinc/87/68/70/573876870.db2.gz CKPJLHKKNJRGRT-UHFFFAOYSA-N -1 0 168.200 0.294 10 0 ACAERM CCOCc1ncc(C(=O)[O-])o1 257895484 573876955 /nfs/dbraw/zinc/87/69/55/573876955.db2.gz NBSUMEOEIGFMMV-UHFFFAOYSA-N -1 0 171.152 0.909 10 0 ACAERM Cc1csc(=N)n1CCC(=O)[O-] 238551468 573876996 /nfs/dbraw/zinc/87/69/96/573876996.db2.gz MGCWQQJXIGXZSN-UHFFFAOYSA-N -1 0 186.236 0.812 10 0 ACAERM Cc1cnc2nnc(CC(=O)[O-])n2c1 257891813 573878797 /nfs/dbraw/zinc/87/87/97/573878797.db2.gz XGFJEOQZQQKOCM-UHFFFAOYSA-N -1 0 192.178 0.060 10 0 ACAERM O=C([O-])COCCC1CC1 80084365 573878884 /nfs/dbraw/zinc/87/88/84/573878884.db2.gz GEKRJRFUMIQKMT-UHFFFAOYSA-N -1 0 144.170 0.888 10 0 ACAERM C[C@@]1(CCC(=O)[O-])C(=O)CC[C@H]1O 80129345 573880069 /nfs/dbraw/zinc/88/00/69/573880069.db2.gz OGEUOIZRLLEYDN-MUWHJKNJSA-N -1 0 186.207 0.581 10 0 ACAERM NC(=O)C[C@@H]1CCC[C@@H]1C(=O)[O-] 238553341 573880140 /nfs/dbraw/zinc/88/01/40/573880140.db2.gz SCMJZCDPQKAFBJ-WDSKDSINSA-N -1 0 171.196 0.363 10 0 ACAERM O=C[N-]C(=O)c1c(F)cccc1F 101815256 573880214 /nfs/dbraw/zinc/88/02/14/573880214.db2.gz VRUHYMBERKJIEZ-UHFFFAOYSA-N -1 0 185.129 0.851 10 0 ACAERM CC(C)(Nc1ccc(N)cn1)C(=O)[O-] 259218434 573881268 /nfs/dbraw/zinc/88/12/68/573881268.db2.gz ATPLTJQWQBSHQY-UHFFFAOYSA-N -1 0 195.222 0.939 10 0 ACAERM O=C([O-])CC[C@@H]1C[C@@H]1O 76572791 573881294 /nfs/dbraw/zinc/88/12/94/573881294.db2.gz KULPCTHLDPWXDD-UHNVWZDZSA-N -1 0 130.143 0.232 10 0 ACAERM Cc1ccc(C=O)c(C(=O)[O-])n1 258518967 573881541 /nfs/dbraw/zinc/88/15/41/573881541.db2.gz MAGWXTXDWCVHGE-UHFFFAOYSA-N -1 0 165.148 0.901 10 0 ACAERM O=C([O-])C[C@H]1CCS1 76573147 573881595 /nfs/dbraw/zinc/88/15/95/573881595.db2.gz ISBDVSNAGKBELK-SCSAIBSYSA-N -1 0 132.184 0.967 10 0 ACAERM O=Cc1nc(C(=O)[O-])c2n1CCCC2 259624820 573881955 /nfs/dbraw/zinc/88/19/55/573881955.db2.gz XTPCUNDDVFGEEL-UHFFFAOYSA-N -1 0 194.190 0.730 10 0 ACAERM CC1=C[C@@H]2COC(=O)[C@H]2[C@@H](C(=O)[O-])C1 238179006 573882019 /nfs/dbraw/zinc/88/20/19/573882019.db2.gz HBOZWUDFBWJBBD-GJMOJQLCSA-N -1 0 196.202 0.826 10 0 ACAERM CC(C)C1=NC(=O)N(CC(=O)[O-])C1=O 238177575 573882131 /nfs/dbraw/zinc/88/21/31/573882131.db2.gz JUEWUISBANWJHC-UHFFFAOYSA-N -1 0 198.178 0.130 10 0 ACAERM CC(C)[C@H]1OC(=O)C[C@@H]1C(=O)[O-] 238177777 573882239 /nfs/dbraw/zinc/88/22/39/573882239.db2.gz OMEQEJOALPBJRF-CAHLUQPWSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@@H]1CC(=O)O[C@@H]1C(=O)[O-] 80122862 573882240 /nfs/dbraw/zinc/88/22/40/573882240.db2.gz INAFGHPXCKGWCI-WUJLRWPWSA-N -1 0 144.126 0.023 10 0 ACAERM O=C([O-])COC/C=C/Cl 80134724 573882360 /nfs/dbraw/zinc/88/23/60/573882360.db2.gz UZYDDNLTALPDAO-OWOJBTEDSA-N -1 0 150.561 0.840 10 0 ACAERM CC1=C[C@@H]2COC(=O)[C@@H]2[C@@H](C(=O)[O-])C1 238178984 573882440 /nfs/dbraw/zinc/88/24/40/573882440.db2.gz HBOZWUDFBWJBBD-CSMHCCOUSA-N -1 0 196.202 0.826 10 0 ACAERM CC(C)[C@@H]1C=C(CC(=O)[O-])C(=O)O1 238177583 573882631 /nfs/dbraw/zinc/88/26/31/573882631.db2.gz COFRRDDFVZSVFW-ZETCQYMHSA-N -1 0 184.191 0.969 10 0 ACAERM CC(C)c1nc(=O)[nH]n1[C@@H](C)C(=O)[O-] 238177503 573882832 /nfs/dbraw/zinc/88/28/32/573882832.db2.gz KRVJORJDLJIURC-YFKPBYRVSA-N -1 0 199.210 0.340 10 0 ACAERM CC(C)[C@H]1OC(=O)C[C@H]1C(=O)[O-] 238177834 573882997 /nfs/dbraw/zinc/88/29/97/573882997.db2.gz OMEQEJOALPBJRF-IYSWYEEDSA-N -1 0 172.180 0.659 10 0 ACAERM O=C([N-]C1CC(O)C1)C(F)(F)F 84422222 573883080 /nfs/dbraw/zinc/88/30/80/573883080.db2.gz GVMQONBKCDMWDK-UHFFFAOYSA-N -1 0 183.129 0.188 10 0 ACAERM Cn1nnc2c(N)c(O)ccc21 238554341 573885120 /nfs/dbraw/zinc/88/51/20/573885120.db2.gz QOBIRWRUDASNRA-UHFFFAOYSA-N -1 0 164.168 0.256 10 0 ACAERM CC[C@H](C[C@@H](C)O)N/C=C/C(=O)[O-] 716827899 573885153 /nfs/dbraw/zinc/88/51/53/573885153.db2.gz JCBIHSZNYUPCCK-IVZJMYDKSA-N -1 0 187.239 0.724 10 0 ACAERM Cc1c(N)cc(C(=O)[O-])n1C 76590003 573885183 /nfs/dbraw/zinc/88/51/83/573885183.db2.gz RZSSJQFJOPHLBA-UHFFFAOYSA-N -1 0 154.169 0.614 10 0 ACAERM CC(C)OC1=NO[C@H](CC(=O)[O-])C1 257893468 573884913 /nfs/dbraw/zinc/88/49/13/573884913.db2.gz NRZKXSRMKDTUBF-LURJTMIESA-N -1 0 187.195 0.989 10 0 ACAERM CC(C)N1C[C@](C)(C(=O)[O-])OC1=O 257892975 573885041 /nfs/dbraw/zinc/88/50/41/573885041.db2.gz GTCIKWUUKLPFQJ-MRVPVSSYSA-N -1 0 187.195 0.690 10 0 ACAERM CC[C@H](C[C@@H](C)O)N/C=C\C(=O)[O-] 716827896 573885111 /nfs/dbraw/zinc/88/51/11/573885111.db2.gz JCBIHSZNYUPCCK-ILFIBXKGSA-N -1 0 187.239 0.724 10 0 ACAERM C[C@@H](C(=O)[O-])n1ccnc1C(N)=S 87343546 573886801 /nfs/dbraw/zinc/88/68/01/573886801.db2.gz IGVNQTOXOXYNPR-BYPYZUCNSA-N -1 0 199.235 0.163 10 0 ACAERM Cc1nc(C)c(CCC(=O)[O-])c(N)n1 257892952 573886804 /nfs/dbraw/zinc/88/68/04/573886804.db2.gz XNLARLNWJGYASR-UHFFFAOYSA-N -1 0 195.222 0.693 10 0 ACAERM C[C@H]1CC[C@@H]2[C@@H](C(=O)[O-])COC(=O)[C@H]12 80278681 573886916 /nfs/dbraw/zinc/88/69/16/573886916.db2.gz HLCSHTCZBGGUFC-FKSUSPILSA-N -1 0 198.218 0.906 10 0 ACAERM O=C([O-])Cc1nc(-c2ncc[nH]2)no1 87339025 573886951 /nfs/dbraw/zinc/88/69/51/573886951.db2.gz BZIDTSWJUPCWAZ-UHFFFAOYSA-N -1 0 194.150 0.087 10 0 ACAERM C[C@H](C(=O)[O-])n1ccnc1C(N)=S 87343548 573887030 /nfs/dbraw/zinc/88/70/30/573887030.db2.gz IGVNQTOXOXYNPR-SCSAIBSYSA-N -1 0 199.235 0.163 10 0 ACAERM COC(=O)c1c(CC(C)C)o[n-]c1=O 259579733 573887147 /nfs/dbraw/zinc/88/71/47/573887147.db2.gz FAGSOUHXOKRPKD-UHFFFAOYSA-N -1 0 199.206 0.953 10 0 ACAERM CC(C)=C1NC([O-])=NC1=S 238179789 573887324 /nfs/dbraw/zinc/88/73/24/573887324.db2.gz MBRGBNFOGAGMRT-UHFFFAOYSA-N -1 0 156.210 0.921 10 0 ACAERM O=C([O-])CC[C@H]1CCOCC[C@@H]1O 257892886 573887341 /nfs/dbraw/zinc/88/73/41/573887341.db2.gz XLWIKFVTVAPLAJ-YUMQZZPRSA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])CC[C@@H]1CCOCC[C@H]1O 257892880 573887851 /nfs/dbraw/zinc/88/78/51/573887851.db2.gz XLWIKFVTVAPLAJ-HTQZYQBOSA-N -1 0 188.223 0.639 10 0 ACAERM CC(C)OC1=NO[C@@H](CC(=O)[O-])C1 257893470 573888000 /nfs/dbraw/zinc/88/80/00/573888000.db2.gz NRZKXSRMKDTUBF-ZCFIWIBFSA-N -1 0 187.195 0.989 10 0 ACAERM O=C([O-])CC[C@H]1CCOCC[C@H]1O 257892882 573888119 /nfs/dbraw/zinc/88/81/19/573888119.db2.gz XLWIKFVTVAPLAJ-JGVFFNPUSA-N -1 0 188.223 0.639 10 0 ACAERM C[C@H](NC(=O)CC(=O)[O-])C1CC1 50916441 573888538 /nfs/dbraw/zinc/88/85/38/573888538.db2.gz MRMWYIQFPKDTPH-YFKPBYRVSA-N -1 0 171.196 0.376 10 0 ACAERM CO[C@@H]1C[C@H](C(=O)[O-])C[C@H]1F 258445308 573888590 /nfs/dbraw/zinc/88/85/90/573888590.db2.gz FJOCOBXWWQYOJF-HSUXUTPPSA-N -1 0 162.160 0.834 10 0 ACAERM C[C@@H](NC(=O)CC(=O)[O-])C1CC1 50916444 573888609 /nfs/dbraw/zinc/88/86/09/573888609.db2.gz MRMWYIQFPKDTPH-RXMQYKEDSA-N -1 0 171.196 0.376 10 0 ACAERM CC(C)(C)[C@H](O)CS(=O)(=O)[O-] 238179636 573888909 /nfs/dbraw/zinc/88/89/09/573888909.db2.gz BJMYRWOWGQGPRE-RXMQYKEDSA-N -1 0 182.241 0.281 10 0 ACAERM NC(=O)[C@H]1CCC[C@@H]1CC(=O)[O-] 238561889 573889008 /nfs/dbraw/zinc/88/90/08/573889008.db2.gz DNTFIUWBQIISNN-RITPCOANSA-N -1 0 171.196 0.363 10 0 ACAERM Cn1ccc2c(C(=O)[O-])noc21 76595318 573889063 /nfs/dbraw/zinc/88/90/63/573889063.db2.gz QQLDVUXCUNLXPF-UHFFFAOYSA-N -1 0 166.136 0.865 10 0 ACAERM C[C@H](NC(=O)CC(=O)[O-])c1ccco1 50916420 573889179 /nfs/dbraw/zinc/88/91/79/573889179.db2.gz BZCAFUXCXSONPY-LURJTMIESA-N -1 0 197.190 0.932 10 0 ACAERM S=c1nc(-c2ncc[nH]2)[n-]o1 87344287 573889203 /nfs/dbraw/zinc/88/92/03/573889203.db2.gz OVIYCSWISLCAET-UHFFFAOYSA-N -1 0 168.181 0.748 10 0 ACAERM CC[C@H](NC(=O)OC(C)C)C(=O)[O-] 44239184 573889238 /nfs/dbraw/zinc/88/92/38/573889238.db2.gz XBXYGQQFQMGISD-LURJTMIESA-N -1 0 189.211 0.984 10 0 ACAERM O=C([O-])CCN1OC2(CC2)CC1=O 257894786 573893178 /nfs/dbraw/zinc/89/31/78/573893178.db2.gz OALBGUWYTFHVRR-UHFFFAOYSA-N -1 0 185.179 0.158 10 0 ACAERM C[C@@H](NC(=O)CC(=O)[O-])c1ccco1 50916422 573889401 /nfs/dbraw/zinc/88/94/01/573889401.db2.gz BZCAFUXCXSONPY-ZCFIWIBFSA-N -1 0 197.190 0.932 10 0 ACAERM O=C([O-])c1ccc(NC2CC(O)C2)o1 84444870 573892272 /nfs/dbraw/zinc/89/22/72/573892272.db2.gz RIRRULSPXLBRSI-UHFFFAOYSA-N -1 0 197.190 0.913 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H]1CCCCO1 102093143 573891844 /nfs/dbraw/zinc/89/18/44/573891844.db2.gz ICCKUGMXDHBKPK-RQJHMYQMSA-N -1 0 174.196 0.655 10 0 ACAERM CC(C)(C)[C@H](O)[C@@](C)(O)C(=O)[O-] 238180767 573892138 /nfs/dbraw/zinc/89/21/38/573892138.db2.gz XNAQYDHFBORUHB-YLWLKBPMSA-N -1 0 176.212 0.229 10 0 ACAERM C=CC(=O)N1CC[C@@H](C)C[C@@H]1C(=O)[O-] 80307227 573892418 /nfs/dbraw/zinc/89/24/18/573892418.db2.gz DVWOIKVTMHVNFA-HTQZYQBOSA-N -1 0 197.234 0.884 10 0 ACAERM O=C([O-])CC(=O)NCc1cccs1 50916323 573892562 /nfs/dbraw/zinc/89/25/62/573892562.db2.gz OMKFXMSZFGSHSE-UHFFFAOYSA-N -1 0 199.231 0.839 10 0 ACAERM C[C@H]1CC(=O)N(C/C=C\C(=O)[O-])C1 213457487 573892588 /nfs/dbraw/zinc/89/25/88/573892588.db2.gz BFNAMKFPKPXHRR-XDVGHUOJSA-N -1 0 183.207 0.496 10 0 ACAERM CC[C@@H](C)N(C)C(=O)CC(=O)[O-] 50916325 573892621 /nfs/dbraw/zinc/89/26/21/573892621.db2.gz RBDDVVPNSUTBPS-ZCFIWIBFSA-N -1 0 173.212 0.718 10 0 ACAERM CCCN(C(=O)CC(=O)[O-])C1CC1 50916352 573892655 /nfs/dbraw/zinc/89/26/55/573892655.db2.gz JKLMVLDMJXKRLC-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM Cn1c(C(=O)[O-])c2ccccn2c1=O 238561908 573892661 /nfs/dbraw/zinc/89/26/61/573892661.db2.gz QCRJABUCLKKNDP-UHFFFAOYSA-N -1 0 192.174 0.336 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CC[C@@H]1O 76593048 573892822 /nfs/dbraw/zinc/89/28/22/573892822.db2.gz LUFOMQLQVYBDBL-XVMARJQXSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)OC(=O)NCCCC(=O)[O-] 44238892 573892835 /nfs/dbraw/zinc/89/28/35/573892835.db2.gz PQPDTDQEMZMZLQ-UHFFFAOYSA-N -1 0 189.211 0.986 10 0 ACAERM CC(C)OC(=O)NCCC(=O)[O-] 44238879 573893106 /nfs/dbraw/zinc/89/31/06/573893106.db2.gz WJXNUKTVDQCAHO-UHFFFAOYSA-N -1 0 175.184 0.596 10 0 ACAERM Cn1ccn2cc(C(=O)[O-])cc2c1=O 257894818 573893042 /nfs/dbraw/zinc/89/30/42/573893042.db2.gz XTKGDDMCELYGRO-UHFFFAOYSA-N -1 0 192.174 0.336 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CC[C@@H]1O 76593049 573893054 /nfs/dbraw/zinc/89/30/54/573893054.db2.gz LUFOMQLQVYBDBL-VQVTYTSYSA-N -1 0 158.197 0.868 10 0 ACAERM CCOCc1cc(C(=O)[O-])n(C)n1 257894354 573893071 /nfs/dbraw/zinc/89/30/71/573893071.db2.gz JNFFXNQOMDCZBV-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM [NH3+][C@@H]1CC(=O)c2cccc(C(=O)[O-])c21 238562932 573893966 /nfs/dbraw/zinc/89/39/66/573893966.db2.gz QNHUKUWHWCHULZ-SSDOTTSWSA-N -1 0 191.186 0.971 10 0 ACAERM Cn1ncc2c1cc(C(=O)[O-])n2C 76603020 573894194 /nfs/dbraw/zinc/89/41/94/573894194.db2.gz OICGFKSRSYGJAY-UHFFFAOYSA-N -1 0 179.179 0.610 10 0 ACAERM CC(C)n1ncc(C(=O)[O-])c1C(N)=O 258173580 573894864 /nfs/dbraw/zinc/89/48/64/573894864.db2.gz RXLIDBSRXZNZAD-UHFFFAOYSA-N -1 0 197.194 0.261 10 0 ACAERM O=C([O-])CC[C@@H]1SCC[C@@H]1O 76601541 573894273 /nfs/dbraw/zinc/89/42/73/573894273.db2.gz SBQKTUJBRRUCIT-WDSKDSINSA-N -1 0 176.237 0.718 10 0 ACAERM O=C([O-])CN1C[C@H]2CCC[C@@H]2NC1=O 257894951 573894330 /nfs/dbraw/zinc/89/43/30/573894330.db2.gz VAKVXSNMRZPHIZ-RQJHMYQMSA-N -1 0 198.222 0.265 10 0 ACAERM C=CC(=O)N1CC[C@@H](C)C[C@H]1C(=O)[O-] 80307220 573894881 /nfs/dbraw/zinc/89/48/81/573894881.db2.gz DVWOIKVTMHVNFA-SFYZADRCSA-N -1 0 197.234 0.884 10 0 ACAERM [NH3+][C@@H](C(=O)[O-])c1cnc(Cl)nc1 238562968 573894885 /nfs/dbraw/zinc/89/48/85/573894885.db2.gz FOAPTLOLHAAMDC-SCSAIBSYSA-N -1 0 187.586 0.214 10 0 ACAERM Cn1cccc1C1(C(=O)[O-])COC1 76604791 573894721 /nfs/dbraw/zinc/89/47/21/573894721.db2.gz GDKURABJEOPXTD-UHFFFAOYSA-N -1 0 181.191 0.378 10 0 ACAERM C=CC(=O)N1CC[C@H](C)C[C@@H]1C(=O)[O-] 80307230 573894810 /nfs/dbraw/zinc/89/48/10/573894810.db2.gz DVWOIKVTMHVNFA-JGVFFNPUSA-N -1 0 197.234 0.884 10 0 ACAERM CC(C)[C@@H]1[C@@H](C)NC(=O)[C@@H]1C(=O)[O-] 238174423 573897332 /nfs/dbraw/zinc/89/73/32/573897332.db2.gz NGEOGVMJSKEYAU-FSDSQADBSA-N -1 0 185.223 0.478 10 0 ACAERM Nc1cccc(C[S@@](=O)[O-])c1 80406659 573897335 /nfs/dbraw/zinc/89/73/35/573897335.db2.gz YMTQIOZNJPUCEA-UHFFFAOYSA-N -1 0 171.221 0.991 10 0 ACAERM CC[C@@H]1C[C@H](O)[C@H](C(=O)[O-])CO1 76600145 573897358 /nfs/dbraw/zinc/89/73/58/573897358.db2.gz KNMHAASAGPAXFX-QYNIQEEDSA-N -1 0 174.196 0.247 10 0 ACAERM COCCCc1cc(C(=O)[O-])n(C)n1 259223976 573896818 /nfs/dbraw/zinc/89/68/18/573896818.db2.gz LZYSKWUPIMBZDU-UHFFFAOYSA-N -1 0 198.222 0.697 10 0 ACAERM CCCNc1ncncc1C(=O)[O-] 84446524 573896819 /nfs/dbraw/zinc/89/68/19/573896819.db2.gz ATEXIBYJNZXRPM-UHFFFAOYSA-N -1 0 181.195 0.997 10 0 ACAERM CC1([C@@](C)(NC=O)C(=O)[O-])CC1 87364677 573896924 /nfs/dbraw/zinc/89/69/24/573896924.db2.gz AWQOQPTUARFAIZ-QMMMGPOBSA-N -1 0 171.196 0.376 10 0 ACAERM CCNc1nc(C)ncc1C(=O)[O-] 84446527 573896955 /nfs/dbraw/zinc/89/69/55/573896955.db2.gz BCNIIMAXXDJGOF-UHFFFAOYSA-N -1 0 181.195 0.915 10 0 ACAERM O=C([O-])CN1C[C@@H]2CCC[C@H]2NC1=O 257894946 573897070 /nfs/dbraw/zinc/89/70/70/573897070.db2.gz VAKVXSNMRZPHIZ-NKWVEPMBSA-N -1 0 198.222 0.265 10 0 ACAERM COC[C@H]1C[C@@H]1C(=O)[O-] 102281528 573897076 /nfs/dbraw/zinc/89/70/76/573897076.db2.gz MEXFQILMFUCKDT-UHNVWZDZSA-N -1 0 130.143 0.354 10 0 ACAERM CC(=O)N[C@@](C)(C(=O)[O-])C1(C)CC1 87364630 573897112 /nfs/dbraw/zinc/89/71/12/573897112.db2.gz IJCKHSAVLWECSB-VIFPVBQESA-N -1 0 185.223 0.766 10 0 ACAERM CC(C)[C@H]1C(=O)OC[C@@H]1C(=O)[O-] 238173946 573897163 /nfs/dbraw/zinc/89/71/63/573897163.db2.gz OALKTAGQHVDODR-NTSWFWBYSA-N -1 0 172.180 0.516 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@H](O)[C@@H]1C(=O)[O-] 76600168 573897695 /nfs/dbraw/zinc/89/76/95/573897695.db2.gz ZFAQOZNWKRFBFY-JRTVQGFMSA-N -1 0 174.196 0.245 10 0 ACAERM CC(C)[C@H]1C(=O)NC(=O)[C@@H]1CC(=O)[O-] 238174787 573897418 /nfs/dbraw/zinc/89/74/18/573897418.db2.gz VWQZINYLPIKLDL-IYSWYEEDSA-N -1 0 199.206 0.006 10 0 ACAERM CC(C)[C@H]1C(=O)OC[C@@H]1CC(=O)[O-] 238174892 573897719 /nfs/dbraw/zinc/89/77/19/573897719.db2.gz WXNKOXLWEMPWCY-POYBYMJQSA-N -1 0 186.207 0.906 10 0 ACAERM N[C@H](C(=O)[O-])c1nc(C2CCC2)c[nH]1 258991325 573899623 /nfs/dbraw/zinc/89/96/23/573899623.db2.gz BBFHNOYPMWGERE-ZETCQYMHSA-N -1 0 195.222 0.762 10 0 ACAERM Cc1cc(CNO)oc1C(=O)[O-] 235764841 573899755 /nfs/dbraw/zinc/89/97/55/573899755.db2.gz ZYNJTCCJRGIIHA-UHFFFAOYSA-N -1 0 171.152 0.765 10 0 ACAERM O=C([O-])C1(CNc2cc[nH]c2)COC1 258990510 573899826 /nfs/dbraw/zinc/89/98/26/573899826.db2.gz MWYTZIPKMOPLDC-UHFFFAOYSA-N -1 0 196.206 0.528 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccnn1CCO 257902697 573900106 /nfs/dbraw/zinc/90/01/06/573900106.db2.gz PCLMBFRJEIUPGO-ZCFIWIBFSA-N -1 0 184.195 0.064 10 0 ACAERM O=C([O-])c1occc1[N+](=O)[O-] 102295417 573899783 /nfs/dbraw/zinc/89/97/83/573899783.db2.gz RTVFCULWIQNEPD-UHFFFAOYSA-N -1 0 157.081 0.886 10 0 ACAERM O=C([O-])CCc1cnc(CCO)o1 258174346 573899948 /nfs/dbraw/zinc/89/99/48/573899948.db2.gz ROAXWBSOYFDDFY-UHFFFAOYSA-N -1 0 185.179 0.227 10 0 ACAERM CC(C)(O)[C@H](O)C(C)(C)C(=O)[O-] 238189326 573901832 /nfs/dbraw/zinc/90/18/32/573901832.db2.gz BTONPRMWGHHENH-RXMQYKEDSA-N -1 0 176.212 0.229 10 0 ACAERM CC1=NNc2nc[nH]c(=O)c2C1 238191138 573906035 /nfs/dbraw/zinc/90/60/35/573906035.db2.gz ZNADUQQAEBGLBI-UHFFFAOYSA-N -1 0 164.168 0.114 10 0 ACAERM CCC[C@@H]1C[C@@H]1NC(=O)/C=C\C(=O)[O-] 308461380 573903443 /nfs/dbraw/zinc/90/34/43/573903443.db2.gz CCLSJDNZVVHSEE-YKCGFPGDSA-N -1 0 197.234 0.932 10 0 ACAERM CC1(C)SC(=O)CN[C@H]1C(=O)[O-] 238192888 573903464 /nfs/dbraw/zinc/90/34/64/573903464.db2.gz GGHPEWAXKNBVAE-YFKPBYRVSA-N -1 0 189.236 0.081 10 0 ACAERM CC1(C)SC(=S)[N-][C@H]1C(N)=O 238193101 573903505 /nfs/dbraw/zinc/90/35/05/573903505.db2.gz BLVWUCUXNGYAPI-VKHMYHEASA-N -1 0 190.293 0.240 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](O)C[C@@](C)(O)C1 238191878 573903584 /nfs/dbraw/zinc/90/35/84/573903584.db2.gz OKPDLYWRWGQVHY-RCOVLWMOSA-N -1 0 186.207 0.293 10 0 ACAERM CC1(C)SC(=S)[N-][C@@H]1C(N)=O 238193050 573903590 /nfs/dbraw/zinc/90/35/90/573903590.db2.gz BLVWUCUXNGYAPI-GSVOUGTGSA-N -1 0 190.293 0.240 10 0 ACAERM CCOCc1c[nH]nc1C(=O)[O-] 257896083 573903663 /nfs/dbraw/zinc/90/36/63/573903663.db2.gz JWBWLQDFFLZRKB-UHFFFAOYSA-N -1 0 170.168 0.644 10 0 ACAERM CC1=NNc2nc(C)[nH]c(=O)c2C1 238191107 573903797 /nfs/dbraw/zinc/90/37/97/573903797.db2.gz MJDIGSFCENHKDL-UHFFFAOYSA-N -1 0 178.195 0.422 10 0 ACAERM O=C([O-])C1(CO)CC(F)(F)C1 642821723 573903963 /nfs/dbraw/zinc/90/39/63/573903963.db2.gz HWNJIJPVIJDIAK-UHFFFAOYSA-N -1 0 166.123 0.479 10 0 ACAERM CC(C)(C)N1C[C@@H]2[C@H](C(=O)[O-])[C@@H]2C1=O 259230031 573903991 /nfs/dbraw/zinc/90/39/91/573903991.db2.gz KEGRWGDPYZGEDK-XVMARJQXSA-N -1 0 197.234 0.574 10 0 ACAERM CC1(C)SC(=S)[N-][C@@H]1NO 238193074 573905028 /nfs/dbraw/zinc/90/50/28/573905028.db2.gz XGXGZTCBOMSOLQ-GSVOUGTGSA-N -1 0 178.282 0.691 10 0 ACAERM CC1=C(C(=O)[O-])N2C(=O)C(C)(C)[C@@H]2O1 238191540 573905048 /nfs/dbraw/zinc/90/50/48/573905048.db2.gz JYDJSUWIUDAFTJ-QMMMGPOBSA-N -1 0 197.190 0.527 10 0 ACAERM Nc1noc(C(F)(F)F)c1C(=O)[O-] 257904157 573905064 /nfs/dbraw/zinc/90/50/64/573905064.db2.gz ZFEWRFYQCBLFPD-UHFFFAOYSA-N -1 0 196.084 0.974 10 0 ACAERM CC1(C)O[C@]12O[C@@]2(C)C(=O)[O-] 238191731 573905199 /nfs/dbraw/zinc/90/51/99/573905199.db2.gz HSTFWHLJYZQAEW-BQBZGAKWSA-N -1 0 158.153 0.365 10 0 ACAERM Cn1nc(C(=O)[S-])cc1N 257904134 573905486 /nfs/dbraw/zinc/90/54/86/573905486.db2.gz LDAYUYNIWPCHJU-UHFFFAOYSA-N -1 0 157.198 0.072 10 0 ACAERM CC[C@](N)(C(=O)[O-])C(F)F 258450253 573905638 /nfs/dbraw/zinc/90/56/38/573905638.db2.gz FWQVENZTYILQFS-RXMQYKEDSA-N -1 0 153.128 0.444 10 0 ACAERM CSC(=O)c1cnc(C(=O)[O-])cn1 257896056 573905768 /nfs/dbraw/zinc/90/57/68/573905768.db2.gz JVFVRRGYIKXQFZ-UHFFFAOYSA-N -1 0 198.203 0.678 10 0 ACAERM O=c1nc(C[C@@H]2CCCOC2)[n-]o1 258178942 573905875 /nfs/dbraw/zinc/90/58/75/573905875.db2.gz XXDGHMIDRHBRHM-LURJTMIESA-N -1 0 184.195 0.744 10 0 ACAERM CC(=O)c1nc2c(c(=O)[n-]1)COCC2 257897052 573907692 /nfs/dbraw/zinc/90/76/92/573907692.db2.gz YEKJKAQIEAQIJA-UHFFFAOYSA-N -1 0 194.190 0.458 10 0 ACAERM O=C([O-])[C@@H](CO)c1ccccc1O 258451039 573907715 /nfs/dbraw/zinc/90/77/15/573907715.db2.gz XJBDRESIEALDCX-ZETCQYMHSA-N -1 0 182.175 0.553 10 0 ACAERM Cc1nc2n[nH]cc2c(N)c1C(=O)[O-] 45800799 573908298 /nfs/dbraw/zinc/90/82/98/573908298.db2.gz DVMBPPSHQJLRQV-UHFFFAOYSA-N -1 0 192.178 0.547 10 0 ACAERM CC1(C)CCC(=O)O[C@H]1C(=O)[O-] 238194135 573907825 /nfs/dbraw/zinc/90/78/25/573907825.db2.gz XAIUVTJNJZDUSH-LURJTMIESA-N -1 0 172.180 0.803 10 0 ACAERM COc1cc([C@H](C)C(=O)[O-])sn1 642823875 573907999 /nfs/dbraw/zinc/90/79/99/573907999.db2.gz YPUGANYIEKRDBQ-BYPYZUCNSA-N -1 0 187.220 0.929 10 0 ACAERM CC1(C)CCC(=O)N[C@H]1CC(=O)[O-] 238193984 573908004 /nfs/dbraw/zinc/90/80/04/573908004.db2.gz UVJWHWNILJIZKR-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM CC1(C)N=C(C(=O)[O-])CS1 238193601 573908106 /nfs/dbraw/zinc/90/81/06/573908106.db2.gz ZSPFOQJUUQMSSV-UHFFFAOYSA-N -1 0 159.210 0.995 10 0 ACAERM COC[C@](C)(F)CC(=O)[O-] 258521311 573908207 /nfs/dbraw/zinc/90/82/07/573908207.db2.gz MIOKPYJBBJPWNO-ZCFIWIBFSA-N -1 0 150.149 0.836 10 0 ACAERM CC1=C(C)[C@H](C(=O)[O-])OC1=O 238193649 573908224 /nfs/dbraw/zinc/90/82/24/573908224.db2.gz FSPOLGBTHCEWKZ-RXMQYKEDSA-N -1 0 156.137 0.333 10 0 ACAERM CC[C@@](N)(C(=O)[O-])C(F)F 258450254 573908252 /nfs/dbraw/zinc/90/82/52/573908252.db2.gz FWQVENZTYILQFS-YFKPBYRVSA-N -1 0 153.128 0.444 10 0 ACAERM CCC(=O)C=C(O)CC(=O)[O-] 238193796 573909818 /nfs/dbraw/zinc/90/98/18/573909818.db2.gz FUFHMVKIKZOAGA-XQRVVYSFSA-N -1 0 158.153 0.882 10 0 ACAERM COC(=O)c1onc(C)c1CC(=O)[O-] 259580150 573909475 /nfs/dbraw/zinc/90/94/75/573909475.db2.gz KDAPBJZTCYCCAL-UHFFFAOYSA-N -1 0 199.162 0.397 10 0 ACAERM CC1(C)CCC(=O)N[C@@H]1CC(=O)[O-] 238193896 573909517 /nfs/dbraw/zinc/90/95/17/573909517.db2.gz UVJWHWNILJIZKR-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM Cc1ccc(N[C@H]2C[C@H]2C(=O)[O-])nn1 259228614 573909777 /nfs/dbraw/zinc/90/97/77/573909777.db2.gz JUVUJIFHNYUCOM-RQJHMYQMSA-N -1 0 193.206 0.670 10 0 ACAERM CC[C@H]1CC(=O)[C@H](CC(=O)[O-])CO1 76631299 573910699 /nfs/dbraw/zinc/91/06/99/573910699.db2.gz WLJABLRRJNFGRE-RQJHMYQMSA-N -1 0 186.207 0.845 10 0 ACAERM CC(C)(O)[C@@H](O)C(C)(C)C(=O)[O-] 238183981 573910741 /nfs/dbraw/zinc/91/07/41/573910741.db2.gz BTONPRMWGHHENH-YFKPBYRVSA-N -1 0 176.212 0.229 10 0 ACAERM CCn1c(C)nnc1COCC(=O)[O-] 42031742 573912679 /nfs/dbraw/zinc/91/26/79/573912679.db2.gz DRPSVKWMUPIURE-UHFFFAOYSA-N -1 0 199.210 0.208 10 0 ACAERM CC(C)[C@@H]1C(=O)OC[C@@H]1C(=O)[O-] 238183418 573911622 /nfs/dbraw/zinc/91/16/22/573911622.db2.gz OALKTAGQHVDODR-WDSKDSINSA-N -1 0 172.180 0.516 10 0 ACAERM COc1nccnc1/C=C\C(=O)[O-] 388452709 573911884 /nfs/dbraw/zinc/91/18/84/573911884.db2.gz TXVOZNMJFFTLON-IHWYPQMZSA-N -1 0 180.163 0.583 10 0 ACAERM CC(C)[C@@H]1C(=O)NC(=O)[C@@H]1CC(=O)[O-] 238184117 573911907 /nfs/dbraw/zinc/91/19/07/573911907.db2.gz VWQZINYLPIKLDL-VDTYLAMSSA-N -1 0 199.206 0.006 10 0 ACAERM C[C@@](O)(Cc1ccco1)C(=O)[O-] 258520351 573911956 /nfs/dbraw/zinc/91/19/56/573911956.db2.gz FAFPACPBRIPGJB-MRVPVSSYSA-N -1 0 170.164 0.658 10 0 ACAERM CC(C)c1ncc(C(=O)[O-])nn1 238183395 573912000 /nfs/dbraw/zinc/91/20/00/573912000.db2.gz MLUGJJJYMQMNAQ-UHFFFAOYSA-N -1 0 167.168 0.693 10 0 ACAERM CCn1c(C)nnc1CCC(=O)[O-] 42031706 573912129 /nfs/dbraw/zinc/91/21/29/573912129.db2.gz BDVZSRXAQFNKSR-UHFFFAOYSA-N -1 0 183.211 0.624 10 0 ACAERM CC(C)OCCS(=O)(=O)[O-] 80813575 573912135 /nfs/dbraw/zinc/91/21/35/573912135.db2.gz YAQAHWGWHZPIBQ-UHFFFAOYSA-N -1 0 168.214 0.299 10 0 ACAERM CC(C)(O)OC(C)(C)C(=O)[O-] 238182609 573912230 /nfs/dbraw/zinc/91/22/30/573912230.db2.gz BSYNMKALKARDSV-UHFFFAOYSA-N -1 0 162.185 0.595 10 0 ACAERM CCc1cc(C(=O)[O-])n2nccc2n1 84728688 573912260 /nfs/dbraw/zinc/91/22/60/573912260.db2.gz DCCWIFPGJGAROL-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)c1ccncn1 44618979 573912346 /nfs/dbraw/zinc/91/23/46/573912346.db2.gz VLWXYXIHXRPHKN-ZETCQYMHSA-N -1 0 195.222 0.776 10 0 ACAERM CCOc1ncnc(CC(=O)[O-])c1C 131649949 573912385 /nfs/dbraw/zinc/91/23/85/573912385.db2.gz JSWNAJLLRPDREP-UHFFFAOYSA-N -1 0 196.206 0.811 10 0 ACAERM CC[C@H]1C[C@H]1C(=O)N(C)[C@@H](C)C(=O)[O-] 387581237 573912413 /nfs/dbraw/zinc/91/24/13/573912413.db2.gz NBJXUUIONONMKG-BIIVOSGPSA-N -1 0 199.250 0.964 10 0 ACAERM O=c1[n-]nc(C[C@@H]2CCCCO2)o1 87420139 573912455 /nfs/dbraw/zinc/91/24/55/573912455.db2.gz JGUAXMHWEZTZQF-LURJTMIESA-N -1 0 184.195 0.887 10 0 ACAERM O=C([O-])CC[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1 215856184 573916072 /nfs/dbraw/zinc/91/60/72/573916072.db2.gz ZASXUESHZGBSOD-NTSWFWBYSA-N -1 0 187.195 0.056 10 0 ACAERM CC(C)[C@@H]1C(=O)OC[C@H]1C(=O)[O-] 238185458 573916162 /nfs/dbraw/zinc/91/61/62/573916162.db2.gz OALKTAGQHVDODR-RITPCOANSA-N -1 0 172.180 0.516 10 0 ACAERM CCn1nc(CC(=O)[O-])cc1C 258457210 573917372 /nfs/dbraw/zinc/91/73/72/573917372.db2.gz GRJQNOCRHALKEP-UHFFFAOYSA-N -1 0 168.196 0.839 10 0 ACAERM CN1C(=O)O[C@@H]2CC[C@@H](C(=O)[O-])C[C@@H]21 258180294 573915673 /nfs/dbraw/zinc/91/56/73/573915673.db2.gz UXXDRRDPIYIWMZ-DSYKOEDSSA-N -1 0 199.206 0.690 10 0 ACAERM C[C@](O)(Cc1ccco1)C(=O)[O-] 258520355 573915701 /nfs/dbraw/zinc/91/57/01/573915701.db2.gz FAFPACPBRIPGJB-QMMMGPOBSA-N -1 0 170.164 0.658 10 0 ACAERM O=C([O-])CN1C(=O)N[C@H]2CCC[C@@H]21 257898051 573915760 /nfs/dbraw/zinc/91/57/60/573915760.db2.gz OKWYTFLBZMFRJS-WDSKDSINSA-N -1 0 184.195 0.017 10 0 ACAERM N#C[N-]C(=O)C[C@H]1CCCCO1 87419809 573915784 /nfs/dbraw/zinc/91/57/84/573915784.db2.gz LCOAFWHFZUKJPO-SSDOTTSWSA-N -1 0 168.196 0.543 10 0 ACAERM Cc1cc(CC(=O)C(=O)[O-])ccc1O 145068637 573915794 /nfs/dbraw/zinc/91/57/94/573915794.db2.gz XGHUYGNPJQJNPC-UHFFFAOYSA-N -1 0 194.186 0.897 10 0 ACAERM CC1(C)C[C@@H]1[C@H](NC=O)C(=O)[O-] 642823869 573915923 /nfs/dbraw/zinc/91/59/23/573915923.db2.gz RTADPDHPEPJLKG-RITPCOANSA-N -1 0 171.196 0.232 10 0 ACAERM CC1=C[C@H]2OCC(=O)[C@H]2[C@@H](C(=O)[O-])C1 238184221 573915985 /nfs/dbraw/zinc/91/59/85/573915985.db2.gz YMQKPGILPVNLFD-NBEYISGCSA-N -1 0 196.202 0.621 10 0 ACAERM COC[C@@H](C)CC(=O)[N-]C#N 87436318 573915999 /nfs/dbraw/zinc/91/59/99/573915999.db2.gz BISCBCJXLJMWME-LURJTMIESA-N -1 0 156.185 0.256 10 0 ACAERM CC(C)[C@H]1[C@@H](CC(=O)[O-])CC(=O)N1C 238184137 573916019 /nfs/dbraw/zinc/91/60/19/573916019.db2.gz DNPKWDCIJKPCNF-XCBNKYQSSA-N -1 0 199.250 0.964 10 0 ACAERM O=C([O-])/C=C/c1cnc2ncnn2c1 84824812 573917376 /nfs/dbraw/zinc/91/73/76/573917376.db2.gz VDTQXPYDGNAJLC-OWOJBTEDSA-N -1 0 190.162 0.222 10 0 ACAERM [O-]c1cncc2ncoc12 258457046 573918193 /nfs/dbraw/zinc/91/81/93/573918193.db2.gz GOPCWZPYAGRQDV-UHFFFAOYSA-N -1 0 136.110 0.928 10 0 ACAERM CC(C)[C@@H]1C(=O)OC[C@@H]1CC(=O)[O-] 238184240 573917523 /nfs/dbraw/zinc/91/75/23/573917523.db2.gz WXNKOXLWEMPWCY-XPUUQOCRSA-N -1 0 186.207 0.906 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)C(=O)[C@@H]1C[C@@H]1C 44611633 573917553 /nfs/dbraw/zinc/91/75/53/573917553.db2.gz QUJJHWXGXPPVAB-RNJXMRFFSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)(O)[C@@H]1CC[C@@H](C(=O)[O-])O1 238185534 573917626 /nfs/dbraw/zinc/91/76/26/573917626.db2.gz AIRCJJONETXDDE-WDSKDSINSA-N -1 0 174.196 0.390 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1c1ncccn1 259236482 573917658 /nfs/dbraw/zinc/91/76/58/573917658.db2.gz PNAMJFABYOGTIO-RITPCOANSA-N -1 0 164.164 0.665 10 0 ACAERM CC1=CS[C@H]2CC(=O)N2[C@@H]1C(=O)[O-] 197128936 573917814 /nfs/dbraw/zinc/91/78/14/573917814.db2.gz CYKWNCDCFKIDDP-BQBZGAKWSA-N -1 0 199.231 0.649 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1c1ncccn1 259236478 573917933 /nfs/dbraw/zinc/91/79/33/573917933.db2.gz PNAMJFABYOGTIO-NTSWFWBYSA-N -1 0 164.164 0.665 10 0 ACAERM CCO[P@@](=O)([O-])CNC(C)=O 197134824 573918068 /nfs/dbraw/zinc/91/80/68/573918068.db2.gz OXPSLAAPVPEGCG-UHFFFAOYSA-N -1 0 181.128 0.302 10 0 ACAERM Nc1cccc2c1C[C@@H](C(=O)[O-])CO2 257899456 573919385 /nfs/dbraw/zinc/91/93/85/573919385.db2.gz YOKGWYUEYCDHHV-ZCFIWIBFSA-N -1 0 193.202 0.905 10 0 ACAERM Nc1cccc2c1C[C@H](C(=O)[O-])CO2 257899455 573920103 /nfs/dbraw/zinc/92/01/03/573920103.db2.gz YOKGWYUEYCDHHV-LURJTMIESA-N -1 0 193.202 0.905 10 0 ACAERM CC(C)[C@H]1[C@H](CC(=O)[O-])CC(=O)N1C 238186551 573919645 /nfs/dbraw/zinc/91/96/45/573919645.db2.gz DNPKWDCIJKPCNF-XVKPBYJWSA-N -1 0 199.250 0.964 10 0 ACAERM COC(=O)c1cc(C(=O)C2CC2)n[n-]1 259582008 573919662 /nfs/dbraw/zinc/91/96/62/573919662.db2.gz YZAYRYJAYGVTOA-UHFFFAOYSA-N -1 0 194.190 0.789 10 0 ACAERM CC[C@H](C)[NH2+]Cc1n[nH]c(=O)[n-]1 42040253 573919838 /nfs/dbraw/zinc/91/98/38/573919838.db2.gz HYQTZWGPLDDKSO-YFKPBYRVSA-N -1 0 170.216 0.398 10 0 ACAERM CC(C)(O)[C@@H]1CSC(=S)[N-]1 238186201 573919890 /nfs/dbraw/zinc/91/98/90/573919890.db2.gz CVMLZBKDWSQRIJ-BYPYZUCNSA-N -1 0 177.294 0.747 10 0 ACAERM Nc1nc2cnc(C(=O)[O-])cc2s1 257899450 573919898 /nfs/dbraw/zinc/91/98/98/573919898.db2.gz YNWHOSILDDMYTN-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM CN(C)Cc1cc(C(=O)[O-])n(C)n1 257899172 573920007 /nfs/dbraw/zinc/92/00/07/573920007.db2.gz KHZWLPXITUWZOL-UHFFFAOYSA-N -1 0 183.211 0.180 10 0 ACAERM CC(C)OC1=NOC(=S)[N-]C1 238186559 573921961 /nfs/dbraw/zinc/92/19/61/573921961.db2.gz XRTDQEWWYLHYHC-UHFFFAOYSA-N -1 0 174.225 0.630 10 0 ACAERM CC(C)(O)[C@@H]1CC[C@@](C)(C(=O)[O-])O1 238185725 573921268 /nfs/dbraw/zinc/92/12/68/573921268.db2.gz NNUMSWLIROQONO-RCOVLWMOSA-N -1 0 188.223 0.780 10 0 ACAERM O=C([O-])c1cnnc(NC2CC2)n1 257900174 573921395 /nfs/dbraw/zinc/92/13/95/573921395.db2.gz OTLHSMXYCZDKFT-UHFFFAOYSA-N -1 0 180.167 0.144 10 0 ACAERM O=CN1CCCCC[C@H]1C(=O)[O-] 80987359 573921424 /nfs/dbraw/zinc/92/14/24/573921424.db2.gz QRFOCBMTWURIJP-ZETCQYMHSA-N -1 0 171.196 0.472 10 0 ACAERM CC(C)(O)[C@@H]1CC[C@](C)(C(=O)[O-])O1 238186023 573921528 /nfs/dbraw/zinc/92/15/28/573921528.db2.gz NNUMSWLIROQONO-IMTBSYHQSA-N -1 0 188.223 0.780 10 0 ACAERM Cc1[n-]n2c(=O)cc(O)nc2c1C 642824256 573921581 /nfs/dbraw/zinc/92/15/81/573921581.db2.gz FFEIEMMYPPRZCC-UHFFFAOYSA-N -1 0 179.179 0.910 10 0 ACAERM Cc1ccc(C=O)c([C@H](O)C(=O)[O-])c1 258181964 573922000 /nfs/dbraw/zinc/92/20/00/573922000.db2.gz WROCNUUQSKYUNT-VIFPVBQESA-N -1 0 194.186 0.926 10 0 ACAERM CCC(C)(C)Oc1nc(O)cc(=O)[n-]1 238186851 573921622 /nfs/dbraw/zinc/92/16/22/573921622.db2.gz VGFDRKURMCZFLJ-UHFFFAOYSA-N -1 0 198.222 0.594 10 0 ACAERM O=CN1CCCCC[C@@H]1C(=O)[O-] 80987358 573923125 /nfs/dbraw/zinc/92/31/25/573923125.db2.gz QRFOCBMTWURIJP-SSDOTTSWSA-N -1 0 171.196 0.472 10 0 ACAERM CCOCc1cnc(C(=O)[O-])cn1 257900617 573923194 /nfs/dbraw/zinc/92/31/94/573923194.db2.gz KLCBVBBPMOVYTJ-UHFFFAOYSA-N -1 0 182.179 0.711 10 0 ACAERM CC[C@H]([C@@H]1CCOC1)[C@@H](O)C(=O)[O-] 393571625 573923247 /nfs/dbraw/zinc/92/32/47/573923247.db2.gz ZBBZIEJKPKYJCZ-BWZBUEFSSA-N -1 0 188.223 0.495 10 0 ACAERM CC1(C)O[C@H](C(=O)[O-])CC1=O 238187438 573925145 /nfs/dbraw/zinc/92/51/45/573925145.db2.gz KKWQVHVDIKGGSP-BYPYZUCNSA-N -1 0 158.153 0.208 10 0 ACAERM O=C([O-])CN1O[C@H](C2CC2)CC1=O 257901372 573924354 /nfs/dbraw/zinc/92/43/54/573924354.db2.gz OWYRCQLNGDRHRZ-LURJTMIESA-N -1 0 185.179 0.014 10 0 ACAERM CC[C@H]([C@@H]1CCOC1)[C@H](O)C(=O)[O-] 393571629 573924420 /nfs/dbraw/zinc/92/44/20/573924420.db2.gz ZBBZIEJKPKYJCZ-PRJMDXOYSA-N -1 0 188.223 0.495 10 0 ACAERM Cc1noc(CN/C=C/C(=O)[O-])n1 235801645 573924533 /nfs/dbraw/zinc/92/45/33/573924533.db2.gz DHZCHAFCQKDBKI-NSCUHMNNSA-N -1 0 183.167 0.066 10 0 ACAERM CC(C)C[C@@H](C(=O)[O-])N(C)N 238188115 573926311 /nfs/dbraw/zinc/92/63/11/573926311.db2.gz FSYVRTDHVDEUFM-LURJTMIESA-N -1 0 160.217 0.291 10 0 ACAERM O=C([O-])CN1C(=O)OC[C@@H]2CCC[C@H]21 257901110 573924833 /nfs/dbraw/zinc/92/48/33/573924833.db2.gz VTCQZVGFBDKRHH-NKWVEPMBSA-N -1 0 199.206 0.692 10 0 ACAERM CSC[C@H](CCO)C(=O)[O-] 258181959 573925113 /nfs/dbraw/zinc/92/51/13/573925113.db2.gz OPJZJJCMGUYJJW-YFKPBYRVSA-N -1 0 164.226 0.433 10 0 ACAERM CCc1c[nH]c(C2(C(=O)[O-])COC2)n1 259013349 573925198 /nfs/dbraw/zinc/92/51/98/573925198.db2.gz DMMWGCXUEVDRTJ-UHFFFAOYSA-N -1 0 196.206 0.325 10 0 ACAERM NC(=O)N1CCCCC[C@H]1C(=O)[O-] 80988898 573925318 /nfs/dbraw/zinc/92/53/18/573925318.db2.gz IZCCMHFCLCUSKT-LURJTMIESA-N -1 0 186.211 0.394 10 0 ACAERM Cc1ccc(C=O)c([C@@H](O)C(=O)[O-])c1 258181955 573925549 /nfs/dbraw/zinc/92/55/49/573925549.db2.gz WROCNUUQSKYUNT-SECBINFHSA-N -1 0 194.186 0.926 10 0 ACAERM CSC[C@@H](CCO)C(=O)[O-] 258181957 573925650 /nfs/dbraw/zinc/92/56/50/573925650.db2.gz OPJZJJCMGUYJJW-RXMQYKEDSA-N -1 0 164.226 0.433 10 0 ACAERM CC(C)C(=O)C1=NNC[C@]1(C)C(=O)[O-] 238187898 573925814 /nfs/dbraw/zinc/92/58/14/573925814.db2.gz WMBFEBINDJCSQK-VIFPVBQESA-N -1 0 198.222 0.262 10 0 ACAERM CC[C@H]([C@H]1CCOC1)[C@@H](O)C(=O)[O-] 393571632 573925901 /nfs/dbraw/zinc/92/59/01/573925901.db2.gz ZBBZIEJKPKYJCZ-XLPZGREQSA-N -1 0 188.223 0.495 10 0 ACAERM COC(=O)C/C=C(/C)CC(=O)[O-] 215009397 573925975 /nfs/dbraw/zinc/92/59/75/573925975.db2.gz YGFLLBSCZQXQDL-UTCJRWHESA-N -1 0 172.180 0.971 10 0 ACAERM O=C([O-])C1CC(N2CCCCC2=O)C1 259168485 573926127 /nfs/dbraw/zinc/92/61/27/573926127.db2.gz GOUQPLDQGHBNKM-UHFFFAOYSA-N -1 0 197.234 0.862 10 0 ACAERM Cc1nc(-c2nc[nH]n2)[n-]c(=O)c1C 103294769 573927354 /nfs/dbraw/zinc/92/73/54/573927354.db2.gz LNQZCRAFKDERLA-UHFFFAOYSA-N -1 0 191.194 0.172 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2[C@@H](O)CCC[C@H]21 258522719 573928229 /nfs/dbraw/zinc/92/82/29/573928229.db2.gz MKLYKTNVLDBOPS-CWKFCGSDSA-N -1 0 170.208 0.868 10 0 ACAERM Cc1ccc(C(=O)NCCC(=O)[O-])[nH]1 238550515 573928351 /nfs/dbraw/zinc/92/83/51/573928351.db2.gz ZJDBLBIVCUZAJG-UHFFFAOYSA-N -1 0 196.206 0.528 10 0 ACAERM CCOC[C@@H](C)n1nn[n-]c1=S 44726761 573928592 /nfs/dbraw/zinc/92/85/92/573928592.db2.gz JPTWFWYPTINHLL-RXMQYKEDSA-N -1 0 188.256 0.559 10 0 ACAERM CC1(C)[C@@H](C(N)=O)C[C@@H]1C(=O)[O-] 238198962 573929010 /nfs/dbraw/zinc/92/90/10/573929010.db2.gz KQJNYKCEJKVPFC-RFZPGFLSSA-N -1 0 171.196 0.219 10 0 ACAERM O=C([O-])C1([C@@H](O)c2ccc[nH]2)CC1 259014336 573929154 /nfs/dbraw/zinc/92/91/54/573929154.db2.gz CLTNQGHCCQUJJQ-ZETCQYMHSA-N -1 0 181.191 0.913 10 0 ACAERM CC1=C(C)[C@@H](O)[C@](O)(C(=O)[O-])C=C1 238200227 573929355 /nfs/dbraw/zinc/92/93/55/573929355.db2.gz PWPUWUGIFPRWNM-APPZFPTMSA-N -1 0 184.191 0.069 10 0 ACAERM CC1=C(C)[C@@H](O)[C@@](O)(C(=O)[O-])C=C1 238200190 573929404 /nfs/dbraw/zinc/92/94/04/573929404.db2.gz PWPUWUGIFPRWNM-VXNVDRBHSA-N -1 0 184.191 0.069 10 0 ACAERM CNc1cc(NCC(=O)[O-])ncn1 259013247 573929619 /nfs/dbraw/zinc/92/96/19/573929619.db2.gz RIRAYWQTBNESIM-UHFFFAOYSA-N -1 0 182.183 0.015 10 0 ACAERM COC[C@@]1(C(=O)[O-])CCCN1C#N 642824854 573929838 /nfs/dbraw/zinc/92/98/38/573929838.db2.gz INRRCLGJUPENBF-MRVPVSSYSA-N -1 0 184.195 0.033 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1n1cccn1 258460385 573931703 /nfs/dbraw/zinc/93/17/03/573931703.db2.gz HAHFSWRWHXUXCK-WDSKDSINSA-N -1 0 152.153 0.529 10 0 ACAERM CC1=C(C)[C@@H](CC(=O)[O-])C(=O)O1 238199917 573930833 /nfs/dbraw/zinc/93/08/33/573930833.db2.gz WUALBFQYHZBQCC-ZCFIWIBFSA-N -1 0 170.164 0.928 10 0 ACAERM O=C([O-])[C@H](CC1CC1)N1CCOC1=O 308470940 573930849 /nfs/dbraw/zinc/93/08/49/573930849.db2.gz JEODEBZILUGQQB-ZETCQYMHSA-N -1 0 199.206 0.692 10 0 ACAERM CC(C)N1C(=O)OC[C@]1(C)C(=O)[O-] 257907971 573930970 /nfs/dbraw/zinc/93/09/70/573930970.db2.gz ABAKCJYNUPDVFI-MRVPVSSYSA-N -1 0 187.195 0.690 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1n1cccn1 258460382 573930996 /nfs/dbraw/zinc/93/09/96/573930996.db2.gz HAHFSWRWHXUXCK-RITPCOANSA-N -1 0 152.153 0.529 10 0 ACAERM CCC(=O)CC[P@@H](=O)[O-] 238198638 573931050 /nfs/dbraw/zinc/93/10/50/573931050.db2.gz DISYIKCIPNDPMY-UHFFFAOYSA-N -1 0 150.114 0.823 10 0 ACAERM O=C([O-])C1([C@H](O)c2ccc[nH]2)CC1 259014335 573931154 /nfs/dbraw/zinc/93/11/54/573931154.db2.gz CLTNQGHCCQUJJQ-SSDOTTSWSA-N -1 0 181.191 0.913 10 0 ACAERM CC(C)N1C(=O)OC[C@@]1(C)C(=O)[O-] 257907974 573931255 /nfs/dbraw/zinc/93/12/55/573931255.db2.gz ABAKCJYNUPDVFI-QMMMGPOBSA-N -1 0 187.195 0.690 10 0 ACAERM CC(=O)CC(=O)[N-]OC(C)C 238199339 573931381 /nfs/dbraw/zinc/93/13/81/573931381.db2.gz YRYIIOVXOGDZHA-UHFFFAOYSA-N -1 0 159.185 0.422 10 0 ACAERM C[C@H](Cn1cnc(C2CC2)n1)C(=O)[O-] 308471042 573931530 /nfs/dbraw/zinc/93/15/30/573931530.db2.gz IPUOBAFEUMMZDC-ZCFIWIBFSA-N -1 0 195.222 0.876 10 0 ACAERM CC(C)C1=NC[C@@H](CC(=O)[O-])O1 257908053 573931589 /nfs/dbraw/zinc/93/15/89/573931589.db2.gz ABUZWYNCZPKAPK-ZCFIWIBFSA-N -1 0 171.196 0.914 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](c2ccco2)CN1 87505517 573931627 /nfs/dbraw/zinc/93/16/27/573931627.db2.gz NNHFFNFKJMTZBT-SVRRBLITSA-N -1 0 197.190 0.394 10 0 ACAERM O=CNCC1CCC(C(=O)[O-])CC1 81144677 573931754 /nfs/dbraw/zinc/93/17/54/573931754.db2.gz FZISGRNKIYRSHU-UHFFFAOYSA-N -1 0 185.223 0.623 10 0 ACAERM CCC(C)(C)c1n[nH]c(=O)[n-]c1=O 238197297 573932983 /nfs/dbraw/zinc/93/29/83/573932983.db2.gz KQSYAUJPBORMNG-UHFFFAOYSA-N -1 0 183.211 0.146 10 0 ACAERM CC(C)[C@H](C)CN1C(=O)[N-]C(=O)C1=O 81107991 573932836 /nfs/dbraw/zinc/93/28/36/573932836.db2.gz QVKGRRYSGKQZAV-ZCFIWIBFSA-N -1 0 198.222 0.357 10 0 ACAERM CCc1c[nH]c([C@@H](N)C(=O)[O-])n1 259017181 573932891 /nfs/dbraw/zinc/93/28/91/573932891.db2.gz DXUPUBUMBNMKQP-RXMQYKEDSA-N -1 0 169.184 0.057 10 0 ACAERM O=C([O-])c1ccnn1[C@@H]1CCCOC1 257905352 573934710 /nfs/dbraw/zinc/93/47/10/573934710.db2.gz ZJTRHOUJFDHGRZ-SSDOTTSWSA-N -1 0 196.206 0.933 10 0 ACAERM O=C([O-])CCOc1cnc(=O)[nH]c1 258460029 573934928 /nfs/dbraw/zinc/93/49/28/573934928.db2.gz KNKBHEOHRPVXOL-UHFFFAOYSA-N -1 0 184.151 0.036 10 0 ACAERM CC1(C)SC(=S)[N-][C@H]1O 81128519 573934931 /nfs/dbraw/zinc/93/49/31/573934931.db2.gz DXHZAMZCVGRART-VKHMYHEASA-N -1 0 163.267 0.705 10 0 ACAERM CC(C)C[C@@H](CON)C(=O)[O-] 258522685 573934937 /nfs/dbraw/zinc/93/49/37/573934937.db2.gz MKAYAYIBERBNIK-LURJTMIESA-N -1 0 161.201 0.624 10 0 ACAERM CCc1cc(C(=O)[O-])cnn1 257909219 573934983 /nfs/dbraw/zinc/93/49/83/573934983.db2.gz IRPLKLDVCLTBNB-UHFFFAOYSA-N -1 0 152.153 0.737 10 0 ACAERM C[C@H](CCC(=O)[O-])Cn1cnnc1 131756532 573935035 /nfs/dbraw/zinc/93/50/35/573935035.db2.gz BVSGFYXDTXFWNI-SSDOTTSWSA-N -1 0 183.211 0.779 10 0 ACAERM CCc1c[nH]c([C@H](N)C(=O)[O-])n1 259017183 573935084 /nfs/dbraw/zinc/93/50/84/573935084.db2.gz DXUPUBUMBNMKQP-YFKPBYRVSA-N -1 0 169.184 0.057 10 0 ACAERM C[C@@H](CCC(=O)[O-])Cn1cnnc1 131756341 573935056 /nfs/dbraw/zinc/93/50/56/573935056.db2.gz BVSGFYXDTXFWNI-ZETCQYMHSA-N -1 0 183.211 0.779 10 0 ACAERM CCOC(=O)Cc1cc(=O)[n-]o1 103714197 573935183 /nfs/dbraw/zinc/93/51/83/573935183.db2.gz WCELEOOQSQBGFN-UHFFFAOYSA-N -1 0 171.152 0.486 10 0 ACAERM CC[C@@H](CC(=O)[O-])N1CCCC1=O 127744467 573935185 /nfs/dbraw/zinc/93/51/85/573935185.db2.gz VDPBOXGXDHKUJP-ZETCQYMHSA-N -1 0 185.223 0.862 10 0 ACAERM O=c1c2c([n-]n1C1CC1)CCOC2 257983153 573935353 /nfs/dbraw/zinc/93/53/53/573935353.db2.gz ZYHWBZSNXCNUMY-UHFFFAOYSA-N -1 0 180.207 0.996 10 0 ACAERM CC(C)C[C@H](CON)C(=O)[O-] 258522689 573935413 /nfs/dbraw/zinc/93/54/13/573935413.db2.gz MKAYAYIBERBNIK-ZCFIWIBFSA-N -1 0 161.201 0.624 10 0 ACAERM CC(C)N1C(=O)C[C@@H](C(=O)[O-])C12CC2 257905383 573935560 /nfs/dbraw/zinc/93/55/60/573935560.db2.gz ZKTNQNDZKKPMRI-ZETCQYMHSA-N -1 0 197.234 0.861 10 0 ACAERM CCc1cc(C)nc([C@@H](N)C(=O)[O-])n1 259245138 573935628 /nfs/dbraw/zinc/93/56/28/573935628.db2.gz ZTOJWDXRNIOTBW-SSDOTTSWSA-N -1 0 195.222 0.432 10 0 ACAERM COCCc1ncc(C(=O)[O-])o1 258183987 573935647 /nfs/dbraw/zinc/93/56/47/573935647.db2.gz SCAPZUSXQOMTJL-UHFFFAOYSA-N -1 0 171.152 0.562 10 0 ACAERM COCCC[C@@H]1OC[C@@H](C(=O)[O-])O1 259244105 573939083 /nfs/dbraw/zinc/93/90/83/573939083.db2.gz NGIPTTRTIDXUDA-NKWVEPMBSA-N -1 0 190.195 0.239 10 0 ACAERM CCc1cc(C)nc([C@H](N)C(=O)[O-])n1 259245144 573939092 /nfs/dbraw/zinc/93/90/92/573939092.db2.gz ZTOJWDXRNIOTBW-ZETCQYMHSA-N -1 0 195.222 0.432 10 0 ACAERM CO[C@H](CCC(C)=O)CC(=O)[O-] 238400512 573939672 /nfs/dbraw/zinc/93/96/72/573939672.db2.gz MHOXCEPVOAFRIV-SSDOTTSWSA-N -1 0 174.196 0.845 10 0 ACAERM COCCC[C@@H]1OC[C@H](C(=O)[O-])O1 259244106 573939676 /nfs/dbraw/zinc/93/96/76/573939676.db2.gz NGIPTTRTIDXUDA-RNFRBKRXSA-N -1 0 190.195 0.239 10 0 ACAERM CC(C)[C@H](NC1=NCCO1)C(=O)[O-] 238203311 573943971 /nfs/dbraw/zinc/94/39/71/573943971.db2.gz ACKYMJIJPVYMGA-LURJTMIESA-N -1 0 186.211 0.071 10 0 ACAERM CC(C)[C@H](NC(=O)S)C(=O)[O-] 238203225 573944246 /nfs/dbraw/zinc/94/42/46/573944246.db2.gz NQWHDYHXGHUXPN-BYPYZUCNSA-N -1 0 177.225 0.735 10 0 ACAERM COCCc1nc(C)c(F)c(=O)[n-]1 85005207 573946761 /nfs/dbraw/zinc/94/67/61/573946761.db2.gz DYKRMUPOMYWEPJ-UHFFFAOYSA-N -1 0 186.186 0.406 10 0 ACAERM C=CC(=O)N[C@H]1CC[C@H](C(=O)[O-])C1 85006340 573946812 /nfs/dbraw/zinc/94/68/12/573946812.db2.gz QWIHKKIRJMLCGT-BQBZGAKWSA-N -1 0 183.207 0.542 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](N2CCNC2=O)C1 85007454 573946728 /nfs/dbraw/zinc/94/67/28/573946728.db2.gz WNIJPPQPNVFCDD-BQBZGAKWSA-N -1 0 198.222 0.265 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](N2CCNC2=O)C1 85007457 573946733 /nfs/dbraw/zinc/94/67/33/573946733.db2.gz WNIJPPQPNVFCDD-NKWVEPMBSA-N -1 0 198.222 0.265 10 0 ACAERM C/C=C/C(=O)N[C@H]1CC[C@H](C(=O)[O-])C1 85006364 573948270 /nfs/dbraw/zinc/94/82/70/573948270.db2.gz ZJSONHFJHTVISQ-HZIBQTDNSA-N -1 0 197.234 0.932 10 0 ACAERM COC(=O)N[C@H]1CC[C@H](C(=O)[O-])C1 85006823 573948276 /nfs/dbraw/zinc/94/82/76/573948276.db2.gz QWVQNVGWAHLTMO-WDSKDSINSA-N -1 0 187.195 0.596 10 0 ACAERM COCc1nc(C)c(F)c(=O)[n-]1 85005096 573949795 /nfs/dbraw/zinc/94/97/95/573949795.db2.gz GWPJULNXRMWENK-UHFFFAOYSA-N -1 0 172.159 0.364 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](N2CCNC2=O)C1 85007452 573948341 /nfs/dbraw/zinc/94/83/41/573948341.db2.gz WNIJPPQPNVFCDD-RNFRBKRXSA-N -1 0 198.222 0.265 10 0 ACAERM Cc1nc([C@H]2CCOC2)[n-]c(=O)c1F 85005185 573948443 /nfs/dbraw/zinc/94/84/43/573948443.db2.gz KSSNUSDQHDICHW-LURJTMIESA-N -1 0 198.197 0.721 10 0 ACAERM CNC(=O)N[C@@H]1CC[C@@H](C(=O)[O-])C1 85008681 573948542 /nfs/dbraw/zinc/94/85/42/573948542.db2.gz RCAVGUFWFALDLK-PHDIDXHHSA-N -1 0 186.211 0.169 10 0 ACAERM Cc1nc(N2CCCC2)[n-]c(=O)c1F 85005169 573948595 /nfs/dbraw/zinc/94/85/95/573948595.db2.gz GCORXBBKZVHKGH-UHFFFAOYSA-N -1 0 197.213 0.818 10 0 ACAERM NO[C@H](C(=O)[O-])c1ccc(F)cc1 257907751 573950428 /nfs/dbraw/zinc/95/04/28/573950428.db2.gz PYKRJWKPTQEQMO-ZETCQYMHSA-N -1 0 185.154 0.842 10 0 ACAERM CC1(C)C(=O)N2[C@H]1CC[C@@H]2C(=O)[O-] 238215312 573949028 /nfs/dbraw/zinc/94/90/28/573949028.db2.gz AKGFUBQTSDOKSA-RITPCOANSA-N -1 0 183.207 0.470 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](n2cnnc2)C1 85007554 573949058 /nfs/dbraw/zinc/94/90/58/573949058.db2.gz MEWUGEBHSZTCMU-RNFRBKRXSA-N -1 0 181.195 0.704 10 0 ACAERM NO[C@@H](C(=O)[O-])c1ccc(F)cc1 257907750 573949061 /nfs/dbraw/zinc/94/90/61/573949061.db2.gz PYKRJWKPTQEQMO-SSDOTTSWSA-N -1 0 185.154 0.842 10 0 ACAERM C/C=C/C(=O)N[C@@H]1CC[C@@H](C(=O)[O-])C1 85006365 573949183 /nfs/dbraw/zinc/94/91/83/573949183.db2.gz ZJSONHFJHTVISQ-YEMZYZDBSA-N -1 0 197.234 0.932 10 0 ACAERM CCC(O)(CC)C(=O)C(=O)[O-] 238205783 573949204 /nfs/dbraw/zinc/94/92/04/573949204.db2.gz JYCFMIJNBXHQRX-UHFFFAOYSA-N -1 0 160.169 0.191 10 0 ACAERM Cc1nccnc1-c1cc(=O)n(C)[n-]1 235833887 573949251 /nfs/dbraw/zinc/94/92/51/573949251.db2.gz ZRILAQHKUAOSEU-UHFFFAOYSA-N -1 0 190.206 0.891 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](n2cnnc2)C1 85007553 573949272 /nfs/dbraw/zinc/94/92/72/573949272.db2.gz MEWUGEBHSZTCMU-BQBZGAKWSA-N -1 0 181.195 0.704 10 0 ACAERM Cc1nc(NC2CC2)[n-]c(=O)c1F 85005192 573949278 /nfs/dbraw/zinc/94/92/78/573949278.db2.gz MFZZWVWTOYJTPP-UHFFFAOYSA-N -1 0 183.186 0.792 10 0 ACAERM CNC(=O)N[C@H]1CC[C@@H](C(=O)[O-])C1 85008682 573949316 /nfs/dbraw/zinc/94/93/16/573949316.db2.gz RCAVGUFWFALDLK-RITPCOANSA-N -1 0 186.211 0.169 10 0 ACAERM NO[C@H]1CCCC[C@@H]1C(=O)[O-] 258522837 573949326 /nfs/dbraw/zinc/94/93/26/573949326.db2.gz MLZDKMXLQIABGM-WDSKDSINSA-N -1 0 159.185 0.520 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])C[C@@H]1CC(N)=O 238204198 573949383 /nfs/dbraw/zinc/94/93/83/573949383.db2.gz IRXDMKYJELISLW-PHDIDXHHSA-N -1 0 185.223 0.609 10 0 ACAERM CO[C@@](C)(C(=O)[O-])[C@H]1CCCOC1 257907784 573949421 /nfs/dbraw/zinc/94/94/21/573949421.db2.gz ZTVSWYVSXKUSOE-IONNQARKSA-N -1 0 188.223 0.903 10 0 ACAERM CO[C@@](C)(C(=O)[O-])[C@@H]1CCCOC1 257907785 573949428 /nfs/dbraw/zinc/94/94/28/573949428.db2.gz ZTVSWYVSXKUSOE-VXNVDRBHSA-N -1 0 188.223 0.903 10 0 ACAERM NO[C@@H]1CCCC[C@H]1C(=O)[O-] 258522831 573949445 /nfs/dbraw/zinc/94/94/45/573949445.db2.gz MLZDKMXLQIABGM-PHDIDXHHSA-N -1 0 159.185 0.520 10 0 ACAERM CCCc1cn[nH]c(=O)c1C(=O)[O-] 257915521 573949471 /nfs/dbraw/zinc/94/94/71/573949471.db2.gz JJZIAVIMEMLHKW-UHFFFAOYSA-N -1 0 182.179 0.833 10 0 ACAERM CO[C@](C)(C(=O)[O-])[C@@H]1CCCOC1 257907781 573950449 /nfs/dbraw/zinc/95/04/49/573950449.db2.gz ZTVSWYVSXKUSOE-APPZFPTMSA-N -1 0 188.223 0.903 10 0 ACAERM CC1(c2nc(=O)o[n-]2)CC1 87553415 573950452 /nfs/dbraw/zinc/95/04/52/573950452.db2.gz FFKCUHPVABAALZ-UHFFFAOYSA-N -1 0 140.142 0.827 10 0 ACAERM NO[C@@H]1CCCC[C@@H]1C(=O)[O-] 258522828 573949688 /nfs/dbraw/zinc/94/96/88/573949688.db2.gz MLZDKMXLQIABGM-NTSWFWBYSA-N -1 0 159.185 0.520 10 0 ACAERM Cc1nc(N(C)C)[n-]c(=O)c1F 85005187 573949806 /nfs/dbraw/zinc/94/98/06/573949806.db2.gz VMRYFBNVGWGLCH-UHFFFAOYSA-N -1 0 171.175 0.283 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](N2CCCC2=O)C1 85007448 573949813 /nfs/dbraw/zinc/94/98/13/573949813.db2.gz ADUZZWGJWAUVEB-SFYZADRCSA-N -1 0 197.234 0.862 10 0 ACAERM CO[C@](C)(C(=O)[O-])[C@H]1CCCOC1 257907782 573950075 /nfs/dbraw/zinc/95/00/75/573950075.db2.gz ZTVSWYVSXKUSOE-CBAPKCEASA-N -1 0 188.223 0.903 10 0 ACAERM C[C@H](O)COc1cccnc1C(=O)[O-] 42394358 573950178 /nfs/dbraw/zinc/95/01/78/573950178.db2.gz YMWWXSAOHGAJMV-LURJTMIESA-N -1 0 197.190 0.539 10 0 ACAERM CCCS(=O)(=O)[N-]c1cnoc1 81570722 573950222 /nfs/dbraw/zinc/95/02/22/573950222.db2.gz JYKIXFVQEMWGOP-UHFFFAOYSA-N -1 0 190.224 0.826 10 0 ACAERM CC1=C(CCC(=O)[O-])CNC1=O 238207856 573950311 /nfs/dbraw/zinc/95/03/11/573950311.db2.gz MHTYFSKKBHAKGR-UHFFFAOYSA-N -1 0 169.180 0.298 10 0 ACAERM CCn1cc(C(=O)C(=O)[O-])c(C)n1 85017978 573950546 /nfs/dbraw/zinc/95/05/46/573950546.db2.gz OLHSIRPSFSUMDP-UHFFFAOYSA-N -1 0 182.179 0.479 10 0 ACAERM CCc1nn(C)cc1C(=O)C(=O)[O-] 85017767 573950563 /nfs/dbraw/zinc/95/05/63/573950563.db2.gz KEJOFOYOHIFUJP-UHFFFAOYSA-N -1 0 182.179 0.250 10 0 ACAERM CC1(C)C(=O)[C@@H]2C[C@H](O)[C@@H]2[C@@H]1C(=O)[O-] 238207189 573950703 /nfs/dbraw/zinc/95/07/03/573950703.db2.gz FCCDEUXDCSQBID-XZBKPIIZSA-N -1 0 198.218 0.293 10 0 ACAERM CC(C)[N-]S(=O)(=O)C(F)(F)F 81568009 573950752 /nfs/dbraw/zinc/95/07/52/573950752.db2.gz HPEFVOSMROZFGS-UHFFFAOYSA-N -1 0 191.174 0.834 10 0 ACAERM CCS(=O)(=O)[N-]c1cnoc1 81570719 573950912 /nfs/dbraw/zinc/95/09/12/573950912.db2.gz CDWMKOLUQPCWPO-UHFFFAOYSA-N -1 0 176.197 0.436 10 0 ACAERM O=S(=O)([N-]C1CC1)C(F)(F)F 81568174 573950941 /nfs/dbraw/zinc/95/09/41/573950941.db2.gz FQTSYCACNBISDF-UHFFFAOYSA-N -1 0 189.158 0.588 10 0 ACAERM CC1(C)C(=O)[C@@H]2CC(=O)[C@@H]2[C@@H]1C(=O)[O-] 238207101 573953044 /nfs/dbraw/zinc/95/30/44/573953044.db2.gz HLGLBFKKYDPPMY-QPPQHZFASA-N -1 0 196.202 0.501 10 0 ACAERM O=c1[n-]c(-c2cncs2)n[nH]1 87575481 573952727 /nfs/dbraw/zinc/95/27/27/573952727.db2.gz BVFGYJBMKDSGJA-UHFFFAOYSA-N -1 0 168.181 0.634 10 0 ACAERM CC1(C)C(=O)[C@@H]2CC(=O)[C@H]2[C@@H]1C(=O)[O-] 238207149 573952729 /nfs/dbraw/zinc/95/27/29/573952729.db2.gz HLGLBFKKYDPPMY-PRMYIZFSSA-N -1 0 196.202 0.501 10 0 ACAERM CC(C)S(=O)(=O)[N-]c1ccon1 81570724 573952730 /nfs/dbraw/zinc/95/27/30/573952730.db2.gz APJFNFAOUFRYRO-UHFFFAOYSA-N -1 0 190.224 0.825 10 0 ACAERM NN=c1[n-]c(-c2cncs2)no1 87575190 573952751 /nfs/dbraw/zinc/95/27/51/573952751.db2.gz NASFJCNUVRJTDA-UHFFFAOYSA-N -1 0 183.196 0.479 10 0 ACAERM CCC(=O)OCCC(=O)[O-] 104085724 573952933 /nfs/dbraw/zinc/95/29/33/573952933.db2.gz LXUYOTZTPQDCQV-UHFFFAOYSA-N -1 0 146.142 0.414 10 0 ACAERM O=C([O-])Cc1nnc([C@H]2CCOC2)o1 258188624 573954415 /nfs/dbraw/zinc/95/44/15/573954415.db2.gz VQZIKJIXYVCQJA-YFKPBYRVSA-N -1 0 198.178 0.201 10 0 ACAERM CCOC[C@@H](F)C(=O)[O-] 257911514 573957037 /nfs/dbraw/zinc/95/70/37/573957037.db2.gz ALJVFDLIJHQWJF-SCSAIBSYSA-N -1 0 136.122 0.446 10 0 ACAERM O=C([O-])[C@@H](C1CCC1)N1CCOCC1 87585755 573957038 /nfs/dbraw/zinc/95/70/38/573957038.db2.gz XTOOTUJSMVGOFK-SECBINFHSA-N -1 0 199.250 0.572 10 0 ACAERM C[C@H]1CC(=O)N(C(C)(C)C(=O)[O-])C1=O 104155419 573957100 /nfs/dbraw/zinc/95/71/00/573957100.db2.gz OGGMHFMEMWJMGN-YFKPBYRVSA-N -1 0 199.206 0.245 10 0 ACAERM Cc1[nH]c(=O)n(C(C)(C)C(=O)[O-])c1C 74238481 573956259 /nfs/dbraw/zinc/95/62/59/573956259.db2.gz KPUSEGJGCXZKFW-UHFFFAOYSA-N -1 0 198.222 0.613 10 0 ACAERM CC(C)c1nnnn1[C@@H](C)C(=O)[O-] 85053897 573956346 /nfs/dbraw/zinc/95/63/46/573956346.db2.gz PWMUDBNCFUONBR-YFKPBYRVSA-N -1 0 184.199 0.442 10 0 ACAERM Cc1noc(C)c1[C@H](C(=O)[O-])N(C)C 74238363 573956396 /nfs/dbraw/zinc/95/63/96/573956396.db2.gz LEDBYTPJTOUVSI-MRVPVSSYSA-N -1 0 198.222 0.979 10 0 ACAERM C/C=C\C(=O)NC(C)(C)C(=O)[O-] 104151021 573956423 /nfs/dbraw/zinc/95/64/23/573956423.db2.gz RGTKFKONBNBQLL-PLNGDYQASA-N -1 0 171.196 0.542 10 0 ACAERM CC(C)NC(=O)c1oncc1C(=O)[O-] 258188738 573956530 /nfs/dbraw/zinc/95/65/30/573956530.db2.gz UAZYCBQVWHWJCY-UHFFFAOYSA-N -1 0 198.178 0.511 10 0 ACAERM O=c1[nH]n(C2CC2)c2c1COC2 258463873 573956564 /nfs/dbraw/zinc/95/65/64/573956564.db2.gz HMDIECWSVKMKCF-UHFFFAOYSA-N -1 0 166.180 0.954 10 0 ACAERM CCCCNc1nc(N)nc(=S)[n-]1 238210076 573956622 /nfs/dbraw/zinc/95/66/22/573956622.db2.gz PGQLDSREPKVRNO-UHFFFAOYSA-N -1 0 199.283 0.955 10 0 ACAERM O=C([O-])C1C[C@H]2CC(O)C[C@@H]2C1 257911594 573956686 /nfs/dbraw/zinc/95/66/86/573956686.db2.gz ANBIKWUXUURYKT-LHZZQDSXSA-N -1 0 170.208 0.868 10 0 ACAERM COc1noc2c1CC[C@H]2C(=O)[O-] 257911460 573956690 /nfs/dbraw/zinc/95/66/90/573956690.db2.gz QIKDZDRWZXXYIC-RXMQYKEDSA-N -1 0 183.163 0.798 10 0 ACAERM C[C@H](C(=O)[O-])n1nnnc1C1CC1 85053934 573956924 /nfs/dbraw/zinc/95/69/24/573956924.db2.gz CKWIUXGEBSKSJY-SCSAIBSYSA-N -1 0 182.183 0.196 10 0 ACAERM CC1(C)C(=O)N2[C@H](C(=O)[O-])CC[C@H]21 238212578 573958076 /nfs/dbraw/zinc/95/80/76/573958076.db2.gz AKGFUBQTSDOKSA-WDSKDSINSA-N -1 0 183.207 0.470 10 0 ACAERM CCc1nnnn1C(C)(C)C(=O)[O-] 85054006 573958255 /nfs/dbraw/zinc/95/82/55/573958255.db2.gz XVKBEWHGAIEXBT-UHFFFAOYSA-N -1 0 184.199 0.055 10 0 ACAERM Cc1nnnn1[C@@H](C)CC(=O)[O-] 85054152 573958216 /nfs/dbraw/zinc/95/82/16/573958216.db2.gz MHXPOFPQIBSZCC-BYPYZUCNSA-N -1 0 170.172 0.017 10 0 ACAERM CC1C(=O)C(=O)O[C@H]1CC(=O)[O-] 238212301 573958397 /nfs/dbraw/zinc/95/83/97/573958397.db2.gz WJPFMHZRZZKFCT-BYPYZUCNSA-N -1 0 172.136 0.219 10 0 ACAERM CC(C)(C)C(=O)N1CC(CC(=O)[O-])C1 81736663 573959604 /nfs/dbraw/zinc/95/96/04/573959604.db2.gz CELHPFOXFFBGTC-UHFFFAOYSA-N -1 0 199.250 0.966 10 0 ACAERM COC[C@H](F)CC(=O)[O-] 257913225 573959707 /nfs/dbraw/zinc/95/97/07/573959707.db2.gz ASMDVMXAVCLMFG-SCSAIBSYSA-N -1 0 136.122 0.446 10 0 ACAERM CC(C)(C(=O)[O-])n1nnnc1C1CC1 85054027 573959786 /nfs/dbraw/zinc/95/97/86/573959786.db2.gz LPYNBTZLGHMPEM-UHFFFAOYSA-N -1 0 196.210 0.370 10 0 ACAERM CC1C(=O)C(=O)O[C@@H]1CC(=O)[O-] 238212267 573959804 /nfs/dbraw/zinc/95/98/04/573959804.db2.gz WJPFMHZRZZKFCT-SCSAIBSYSA-N -1 0 172.136 0.219 10 0 ACAERM C[C@H](C(=O)[O-])n1nnnc1C(F)F 85053948 573959824 /nfs/dbraw/zinc/95/98/24/573959824.db2.gz XPUCYVWVMVTWFF-UWTATZPHSA-N -1 0 192.125 0.256 10 0 ACAERM O=C([O-])[C@H](C1CCC1)N1CCOCC1 87585754 573959913 /nfs/dbraw/zinc/95/99/13/573959913.db2.gz XTOOTUJSMVGOFK-VIFPVBQESA-N -1 0 199.250 0.572 10 0 ACAERM NOC[C@@H](C(=O)[O-])C(F)(F)F 257920866 573959846 /nfs/dbraw/zinc/95/98/46/573959846.db2.gz RKOWPNNFTNVPQA-REOHCLBHSA-N -1 0 173.090 0.140 10 0 ACAERM NO[C@@H](C(=O)[O-])c1ccc(O)cc1 257912898 573960248 /nfs/dbraw/zinc/96/02/48/573960248.db2.gz QNQHZFPOTVQDLU-SSDOTTSWSA-N -1 0 183.163 0.408 10 0 ACAERM O=C([O-])CC1CN(c2nncs2)C1 81741768 573960367 /nfs/dbraw/zinc/96/03/67/573960367.db2.gz ZQSSLKDCKZSNGF-UHFFFAOYSA-N -1 0 199.235 0.449 10 0 ACAERM O=C([O-])CC1CN(c2cnccn2)C1 81742366 573960415 /nfs/dbraw/zinc/96/04/15/573960415.db2.gz WRMXTECESZIEEQ-UHFFFAOYSA-N -1 0 193.206 0.388 10 0 ACAERM CC(C)c1nnnn1[C@@H](C)CC(=O)[O-] 85054148 573960462 /nfs/dbraw/zinc/96/04/62/573960462.db2.gz QSLIRBKGBUTICR-LURJTMIESA-N -1 0 198.226 0.832 10 0 ACAERM Cn1ccnc1N1CC(CC(=O)[O-])C1 81742149 573960550 /nfs/dbraw/zinc/96/05/50/573960550.db2.gz XKPMJGJZHHEWOV-UHFFFAOYSA-N -1 0 195.222 0.331 10 0 ACAERM COC[C@@H](F)CC(=O)[O-] 257913221 573961057 /nfs/dbraw/zinc/96/10/57/573961057.db2.gz ASMDVMXAVCLMFG-BYPYZUCNSA-N -1 0 136.122 0.446 10 0 ACAERM CC(C)[C@]1(O)CSC(=S)[N-]1 238211268 573961066 /nfs/dbraw/zinc/96/10/66/573961066.db2.gz UOXMNGWFLPEDBI-ZCFIWIBFSA-N -1 0 177.294 0.952 10 0 ACAERM C[C@@H](Cc1cnn(CCO)c1)C(=O)[O-] 257920966 573961142 /nfs/dbraw/zinc/96/11/42/573961142.db2.gz YGVXNGGGEIJZAD-ZETCQYMHSA-N -1 0 198.222 0.139 10 0 ACAERM O=C([O-])Cc1ccc(F)c(CO)c1 258189576 573961252 /nfs/dbraw/zinc/96/12/52/573961252.db2.gz XGGWKGSWFIPIPM-UHFFFAOYSA-N -1 0 184.166 0.945 10 0 ACAERM C[C@H](C(=O)[O-])n1nnnc1C1CCC1 85053900 573961263 /nfs/dbraw/zinc/96/12/63/573961263.db2.gz WUQFOXHWECVKQA-RXMQYKEDSA-N -1 0 196.210 0.586 10 0 ACAERM CNc1cc(C(=O)[O-])c(OC)nn1 259588073 573961546 /nfs/dbraw/zinc/96/15/46/573961546.db2.gz ZJYASQHBQMVZSC-UHFFFAOYSA-N -1 0 183.167 0.225 10 0 ACAERM Cc1ncnc(NCCC(=O)[O-])c1F 235849508 573961686 /nfs/dbraw/zinc/96/16/86/573961686.db2.gz CSKLLVZDVFBRCI-UHFFFAOYSA-N -1 0 199.185 0.811 10 0 ACAERM CN1C(=O)CC[C@@H](C(=O)[O-])C12CC2 257912917 573961874 /nfs/dbraw/zinc/96/18/74/573961874.db2.gz QOEZHGMQOXQTIH-LURJTMIESA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])c1cn[nH]c1C(=O)NC1CC1 258191530 573964160 /nfs/dbraw/zinc/96/41/60/573964160.db2.gz UMQANVWVHAOSSE-UHFFFAOYSA-N -1 0 195.178 0.000 10 0 ACAERM O=C([O-])CNC(=O)Nc1ccco1 258464199 573964643 /nfs/dbraw/zinc/96/46/43/573964643.db2.gz KREJYBCZQMYPBZ-UHFFFAOYSA-N -1 0 184.151 0.486 10 0 ACAERM CC(C)Cc1nnc(CC(=O)[O-])n1C 74240055 573964696 /nfs/dbraw/zinc/96/46/96/573964696.db2.gz ZFUZNEJUPXTZID-UHFFFAOYSA-N -1 0 197.238 0.641 10 0 ACAERM CCCC[C@@H](ON)C(=O)[O-] 81951262 573977512 /nfs/dbraw/zinc/97/75/12/573977512.db2.gz OWZGYDHKGBCHSN-RXMQYKEDSA-N -1 0 147.174 0.520 10 0 ACAERM O=c1nc(-c2cscn2)[n-]o1 87595733 573966361 /nfs/dbraw/zinc/96/63/61/573966361.db2.gz AKVDZMZZAMFFCM-UHFFFAOYSA-N -1 0 169.165 0.899 10 0 ACAERM [O-]C(=Cc1nccs1)c1cn[nH]n1 87598577 573966397 /nfs/dbraw/zinc/96/63/97/573966397.db2.gz QDWHRLJHGGPMQE-UHFFFAOYSA-N -1 0 194.219 0.687 10 0 ACAERM O=C([O-])C[C@@]1(O)C=CCC1 85071909 573966663 /nfs/dbraw/zinc/96/66/63/573966663.db2.gz AXFNJPJZCNGNGC-SSDOTTSWSA-N -1 0 142.154 0.542 10 0 ACAERM CC(=NN)c1ncccc1C(=O)[O-] 90610050 573966660 /nfs/dbraw/zinc/96/66/60/573966660.db2.gz OCPYEBTVFZEKSU-VZUCSPMQSA-N -1 0 179.179 0.463 10 0 ACAERM O=C([O-])c1noc2c(Cl)ncnc12 82320469 573966817 /nfs/dbraw/zinc/96/68/17/573966817.db2.gz IQUPPQGVAVRLAZ-UHFFFAOYSA-N -1 0 199.553 0.969 10 0 ACAERM CC1=CC(=O)O[C@](C)(C(=O)[O-])O1 238219284 573967138 /nfs/dbraw/zinc/96/71/38/573967138.db2.gz KJXADUBALUAPTA-SSDOTTSWSA-N -1 0 172.136 0.264 10 0 ACAERM O=C([O-])c1csc(-c2cn[nH]n2)n1 87598234 573968583 /nfs/dbraw/zinc/96/85/83/573968583.db2.gz SBZDCPUPJMRSFE-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM COc1nc(N)c(F)cc1C(=O)[O-] 104392983 573971540 /nfs/dbraw/zinc/97/15/40/573971540.db2.gz MUOMMNDRSRSVIP-UHFFFAOYSA-N -1 0 186.142 0.510 10 0 ACAERM S=c1nc(-c2cn[nH]n2)[n-]o1 87601472 573970195 /nfs/dbraw/zinc/97/01/95/573970195.db2.gz HEOGIANUCKZUJX-UHFFFAOYSA-N -1 0 169.169 0.143 10 0 ACAERM CCC1(CC)NC(=O)[N-]C(=O)N1 238227836 573970320 /nfs/dbraw/zinc/97/03/20/573970320.db2.gz SUWGWAXQXWYHDS-UHFFFAOYSA-N -1 0 171.200 0.525 10 0 ACAERM CC1(C)C(=O)N2[C@@H](C(=O)[O-])CC[C@@H]21 238227659 573970593 /nfs/dbraw/zinc/97/05/93/573970593.db2.gz AKGFUBQTSDOKSA-PHDIDXHHSA-N -1 0 183.207 0.470 10 0 ACAERM CC1(C)[C@]2(C(=O)[O-])OC(=O)[C@]12C 238228366 573970958 /nfs/dbraw/zinc/97/09/58/573970958.db2.gz ALQDLZYHSJJTBL-SFYZADRCSA-N -1 0 170.164 0.413 10 0 ACAERM CC1(C)CN(CCC(=O)[O-])C1=O 238228625 573971035 /nfs/dbraw/zinc/97/10/35/573971035.db2.gz WKCIKUZARFUSTN-UHFFFAOYSA-N -1 0 171.196 0.330 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](C2CC2)O1 259253184 573971576 /nfs/dbraw/zinc/97/15/76/573971576.db2.gz NXQZXJDCWSXRLT-FSPLSTOPSA-N -1 0 158.153 0.223 10 0 ACAERM CC1(C)COC(=O)c2[n-][nH]c(=O)c21 238227784 573971649 /nfs/dbraw/zinc/97/16/49/573971649.db2.gz MUOZEXWMCPDEDJ-UHFFFAOYSA-N -1 0 182.179 0.563 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](C2CC2)O1 259253189 573971682 /nfs/dbraw/zinc/97/16/82/573971682.db2.gz NXQZXJDCWSXRLT-VDTYLAMSSA-N -1 0 158.153 0.223 10 0 ACAERM C=CS(=O)(=O)Nc1cc[nH]n1 104395979 573972065 /nfs/dbraw/zinc/97/20/65/573972065.db2.gz CSZGMNQSYOLMHF-UHFFFAOYSA-N -1 0 173.197 0.295 10 0 ACAERM Cc1cc([C@@](C)([NH3+])C(=O)[O-])ccc1O 104397476 573971945 /nfs/dbraw/zinc/97/19/45/573971945.db2.gz QOBJDVNDRQPVTG-SNVBAGLBSA-N -1 0 195.218 0.959 10 0 ACAERM Cn1ncc2ncc(C(=O)[O-])c(O)c21 104398437 573972994 /nfs/dbraw/zinc/97/29/94/573972994.db2.gz GAWLKIQMMNJSOB-UHFFFAOYSA-N -1 0 193.162 0.372 10 0 ACAERM O=C([O-])c1cnc(-c2cn[nH]n2)s1 87601338 573973033 /nfs/dbraw/zinc/97/30/33/573973033.db2.gz REBFIIRKCBBWCN-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM COC(=O)c1ncc(C=O)[n-]1 104397986 573973169 /nfs/dbraw/zinc/97/31/69/573973169.db2.gz JAVQQZSGBLYIHI-UHFFFAOYSA-N -1 0 154.125 0.009 10 0 ACAERM Nc1ccc2c(c1)CC[C@]2([NH3+])C(=O)[O-] 104398159 573973189 /nfs/dbraw/zinc/97/31/89/573973189.db2.gz DCILHBUZCKOYJI-SNVBAGLBSA-N -1 0 192.218 0.454 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCc2c(O)cccc21 104398162 573973257 /nfs/dbraw/zinc/97/32/57/573973257.db2.gz NKDURIYBJUEWQW-SNVBAGLBSA-N -1 0 193.202 0.577 10 0 ACAERM C=CS(=O)(=O)[N-]c1nncs1 104391459 573973287 /nfs/dbraw/zinc/97/32/87/573973287.db2.gz NPDRMWXIGBXQBL-UHFFFAOYSA-N -1 0 191.237 0.423 10 0 ACAERM CCCOC(=O)NC(=O)NC 238229208 573973543 /nfs/dbraw/zinc/97/35/43/573973543.db2.gz NHOSMPSLLLPSDO-UHFFFAOYSA-N -1 0 160.173 0.462 10 0 ACAERM S=C1[N-]NC(=C2C=NN=N2)O1 87601718 573973847 /nfs/dbraw/zinc/97/38/47/573973847.db2.gz IIOMUONSEVTYBM-UHFFFAOYSA-N -1 0 169.169 0.143 10 0 ACAERM CC[C@@H]1CC([O-])=CC(=O)O1 81915173 573974023 /nfs/dbraw/zinc/97/40/23/573974023.db2.gz OGNHLDWQZMENAA-ZCFIWIBFSA-N -1 0 142.154 0.671 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCc2cc(O)ccc21 104398832 573974290 /nfs/dbraw/zinc/97/42/90/573974290.db2.gz OEGCFAYAFRJGDK-SNVBAGLBSA-N -1 0 193.202 0.577 10 0 ACAERM Cc1c(O)cncc1CO 81914900 573974410 /nfs/dbraw/zinc/97/44/10/573974410.db2.gz IUPGWMZFHKUORT-UHFFFAOYSA-N -1 0 139.154 0.588 10 0 ACAERM O=C([O-])c1[nH]oc(=O)c1C1CC1 258463645 573979383 /nfs/dbraw/zinc/97/93/83/573979383.db2.gz HJCOPTKCVARXDP-UHFFFAOYSA-N -1 0 169.136 0.956 10 0 ACAERM CC(C)CCOC[C@H]([NH3+])C(=O)[O-] 45478295 573978872 /nfs/dbraw/zinc/97/88/72/573978872.db2.gz LTOLPHMZFDRDOS-ZETCQYMHSA-N -1 0 175.228 0.461 10 0 ACAERM CC1(C)C2=NNC(=O)C[C@H]2[C@H]1C(=O)[O-] 238221463 573978966 /nfs/dbraw/zinc/97/89/66/573978966.db2.gz KFFJMPCAZAJPSE-NJGYIYPDSA-N -1 0 196.206 0.219 10 0 ACAERM CC(C)CCOC[C@@H]([NH3+])C(=O)[O-] 45478297 573979081 /nfs/dbraw/zinc/97/90/81/573979081.db2.gz LTOLPHMZFDRDOS-SSDOTTSWSA-N -1 0 175.228 0.461 10 0 ACAERM CC(C)C[C@H](C)OC[C@H]([NH3+])C(=O)[O-] 45503502 573979132 /nfs/dbraw/zinc/97/91/32/573979132.db2.gz JNLJXFPWGSPODS-YUMQZZPRSA-N -1 0 189.255 0.850 10 0 ACAERM Cc1ccc(OC[C@H]([NH3+])C(=O)[O-])cc1 45476391 573979187 /nfs/dbraw/zinc/97/91/87/573979187.db2.gz RRMJPKXTYHCNKM-VIFPVBQESA-N -1 0 195.218 0.786 10 0 ACAERM CC(C)C[C@H](C)OC[C@@H]([NH3+])C(=O)[O-] 45503504 573979434 /nfs/dbraw/zinc/97/94/34/573979434.db2.gz JNLJXFPWGSPODS-JGVFFNPUSA-N -1 0 189.255 0.850 10 0 ACAERM CCCCCCOC[C@H]([NH3+])C(=O)[O-] 45469835 573981044 /nfs/dbraw/zinc/98/10/44/573981044.db2.gz QJERJXHEDUUYHO-QMMMGPOBSA-N -1 0 189.255 0.995 10 0 ACAERM O=C([O-])C1CCN(c2ncc[nH]2)CC1 104401434 573980620 /nfs/dbraw/zinc/98/06/20/573980620.db2.gz GTTPPSFEJKANNS-UHFFFAOYSA-N -1 0 195.222 0.711 10 0 ACAERM NOCC1(C(=O)[O-])CCC1 258463642 573980670 /nfs/dbraw/zinc/98/06/70/573980670.db2.gz HJCIADICNKSIFA-UHFFFAOYSA-N -1 0 145.158 0.132 10 0 ACAERM CC[C@@H]1COC[C@@]1(O)[C@H](C)C(=O)[O-] 687974576 573980716 /nfs/dbraw/zinc/98/07/16/573980716.db2.gz YPMGGGGDIADXTM-ZXFLCMHBSA-N -1 0 188.223 0.495 10 0 ACAERM CCn1c(O)cc(C)c(C(=O)[O-])c1=O 104405357 573980800 /nfs/dbraw/zinc/98/08/00/573980800.db2.gz YSVIAMVQHDEMCH-UHFFFAOYSA-N -1 0 197.190 0.580 10 0 ACAERM CC(C)C[C@@H](C)OC[C@@H]([NH3+])C(=O)[O-] 45503503 573980922 /nfs/dbraw/zinc/98/09/22/573980922.db2.gz JNLJXFPWGSPODS-HTQZYQBOSA-N -1 0 189.255 0.850 10 0 ACAERM CC/C=C/[C@@H](O)S(=O)(=O)[O-] 238223747 573981136 /nfs/dbraw/zinc/98/11/36/573981136.db2.gz BMPAKIPSLKZILD-BHYDHMSTSA-N -1 0 166.198 0.159 10 0 ACAERM CCn1ncc(CC(=O)[O-])c1C 85112430 573981181 /nfs/dbraw/zinc/98/11/81/573981181.db2.gz SSBHOXHDLRUWKM-UHFFFAOYSA-N -1 0 168.196 0.839 10 0 ACAERM CCCc1cnc(=O)n2c(N)n[n-]c12 238223655 573981553 /nfs/dbraw/zinc/98/15/53/573981553.db2.gz CPHCUBWWSZLHQS-UHFFFAOYSA-N -1 0 193.210 0.365 10 0 ACAERM CC(=O)C=C([O-])c1cncnc1C 104453229 573981652 /nfs/dbraw/zinc/98/16/52/573981652.db2.gz PYVGUTGHXITSEB-UHFFFAOYSA-N -1 0 178.191 0.947 10 0 ACAERM O=C([O-])c1noc(Cc2ccco2)n1 258194937 573981728 /nfs/dbraw/zinc/98/17/28/573981728.db2.gz YXFRRDGPXAFOSJ-UHFFFAOYSA-N -1 0 194.146 0.952 10 0 ACAERM CC(=O)C=C([O-])c1ncc(C)cn1 104453224 573982102 /nfs/dbraw/zinc/98/21/02/573982102.db2.gz ATBZNBBLMZHMJH-UHFFFAOYSA-N -1 0 178.191 0.947 10 0 ACAERM CC(=O)C=C([O-])c1ccncc1N 104452774 573983231 /nfs/dbraw/zinc/98/32/31/573983231.db2.gz HOBNKSIGMYPMPU-UHFFFAOYSA-N -1 0 178.191 0.826 10 0 ACAERM CCn1ncc(C(=O)C(=O)[O-])c1C 85112322 573982847 /nfs/dbraw/zinc/98/28/47/573982847.db2.gz GJQINJJWQRBCGD-UHFFFAOYSA-N -1 0 182.179 0.479 10 0 ACAERM CC(=O)C=C([O-])c1cncnc1 104451574 573982873 /nfs/dbraw/zinc/98/28/73/573982873.db2.gz ZPZSSTWGICCYFQ-UHFFFAOYSA-N -1 0 164.164 0.638 10 0 ACAERM Cc1[n-]n(C(N)=O)c(=O)c1C(C)C 238225160 573982887 /nfs/dbraw/zinc/98/28/87/573982887.db2.gz IXKKKQNOWJNURG-LURJTMIESA-N -1 0 183.211 0.555 10 0 ACAERM CC[C@H]1O[C@@H]1C(=O)[O-] 82037869 573982974 /nfs/dbraw/zinc/98/29/74/573982974.db2.gz JEFQGTDZXWGWMD-DMTCNVIQSA-N -1 0 116.116 0.248 10 0 ACAERM CC(=O)C=C([O-])c1nccc(C)n1 104452780 573983049 /nfs/dbraw/zinc/98/30/49/573983049.db2.gz FLEQXRFUMYKXBQ-UHFFFAOYSA-N -1 0 178.191 0.947 10 0 ACAERM CCNc1nnccc1C(=O)[O-] 87615836 573985819 /nfs/dbraw/zinc/98/58/19/573985819.db2.gz BLDCLUPEOUHVHV-UHFFFAOYSA-N -1 0 167.168 0.607 10 0 ACAERM COC[C@@]1(C)N[C@@H](C(=O)[O-])CS1 87606229 573985837 /nfs/dbraw/zinc/98/58/37/573985837.db2.gz JGHNDCQYYCKLIS-VDTYLAMSSA-N -1 0 191.252 0.139 10 0 ACAERM C[C@@]1(CC(=O)[O-])C(CO)=CC[C@@H]1O 82122688 573986940 /nfs/dbraw/zinc/98/69/40/573986940.db2.gz BZOIABXATKPDRC-IONNQARKSA-N -1 0 186.207 0.151 10 0 ACAERM O=C([O-])c1ccnnc1NCC1CC1 87615839 573987750 /nfs/dbraw/zinc/98/77/50/573987750.db2.gz JJWHDFZJDSGQNI-UHFFFAOYSA-N -1 0 193.206 0.997 10 0 ACAERM CCOc1nnccc1C(=O)[O-] 87616267 573987788 /nfs/dbraw/zinc/98/77/88/573987788.db2.gz DIUJRMOXMNZITC-UHFFFAOYSA-N -1 0 168.152 0.574 10 0 ACAERM COC[C@@]1(C)N[C@H](C(=O)[O-])CS1 87606227 573987903 /nfs/dbraw/zinc/98/79/03/573987903.db2.gz JGHNDCQYYCKLIS-FSPLSTOPSA-N -1 0 191.252 0.139 10 0 ACAERM CCCNc1nnccc1C(=O)[O-] 87615810 573987990 /nfs/dbraw/zinc/98/79/90/573987990.db2.gz AFSZNYCNLNXBOW-UHFFFAOYSA-N -1 0 181.195 0.997 10 0 ACAERM CCc1nnc(N)c(C(=O)[O-])c1CC 87615869 573988177 /nfs/dbraw/zinc/98/81/77/573988177.db2.gz XZNRMIDEEALOIG-UHFFFAOYSA-N -1 0 195.222 0.882 10 0 ACAERM COc1cc(C(=O)[O-])c(C[NH3+])cc1O 258196513 573988231 /nfs/dbraw/zinc/98/82/31/573988231.db2.gz WLKYTBFXPZJVDW-UHFFFAOYSA-N -1 0 197.190 0.558 10 0 ACAERM C=CC(=O)NC[C@@](C)(CC)C(=O)[O-] 128008312 573988237 /nfs/dbraw/zinc/98/82/37/573988237.db2.gz UNBPIOOTTAZZCJ-SECBINFHSA-N -1 0 185.223 0.790 10 0 ACAERM C[C@@H]1C[C@H]1Nc1nnccc1C(=O)[O-] 87615916 573988292 /nfs/dbraw/zinc/98/82/92/573988292.db2.gz ZAOWREYUFLUEBW-IYSWYEEDSA-N -1 0 193.206 0.995 10 0 ACAERM O=C([O-])C[C@H](O)CNc1cccnc1 259259052 573988355 /nfs/dbraw/zinc/98/83/55/573988355.db2.gz ZADXVDQATKEEHL-QMMMGPOBSA-N -1 0 196.206 0.329 10 0 ACAERM CC(C)[C@H]1CC(=O)O[C@@H]1C(=O)[O-] 238226385 573988421 /nfs/dbraw/zinc/98/84/21/573988421.db2.gz KBDMVTRSHKBPBL-VDTYLAMSSA-N -1 0 172.180 0.659 10 0 ACAERM O=S1(=O)[N-]N=Nc2ccccc21 104458071 573988500 /nfs/dbraw/zinc/98/85/00/573988500.db2.gz AOIHPFVMTFHCFS-UHFFFAOYSA-N -1 0 183.192 0.977 10 0 ACAERM C[C@H]1C[C@H]1Nc1nnccc1C(=O)[O-] 87615918 573988515 /nfs/dbraw/zinc/98/85/15/573988515.db2.gz ZAOWREYUFLUEBW-CAHLUQPWSA-N -1 0 193.206 0.995 10 0 ACAERM CC(C)[C@H]1CC(=O)O[C@H]1C(=O)[O-] 238226458 573988552 /nfs/dbraw/zinc/98/85/52/573988552.db2.gz KBDMVTRSHKBPBL-IYSWYEEDSA-N -1 0 172.180 0.659 10 0 ACAERM CC(=O)NC[C@@H]1CC[C@H](C(=O)[O-])C1 82126121 573988601 /nfs/dbraw/zinc/98/86/01/573988601.db2.gz XAQHGTGNNFRIOO-SFYZADRCSA-N -1 0 185.223 0.623 10 0 ACAERM COC(=O)[C@H](CC1CC1)C(=O)[O-] 104457421 573988644 /nfs/dbraw/zinc/98/86/44/573988644.db2.gz WSWISZKKRDWABS-ZCFIWIBFSA-N -1 0 172.180 0.660 10 0 ACAERM O=S(=O)([O-])CC[C@H]1CCCOC1 258196587 573988956 /nfs/dbraw/zinc/98/89/56/573988956.db2.gz WMLOKIVCWSZNRX-SSDOTTSWSA-N -1 0 194.252 0.691 10 0 ACAERM Cn1[n-]c(CF)cc1=O 104458747 573988972 /nfs/dbraw/zinc/98/89/72/573988972.db2.gz MDLZRCIUQBRCJT-UHFFFAOYSA-N -1 0 130.122 0.174 10 0 ACAERM CC1(C)C(=O)CCC[C@]1(O)C(=O)[O-] 238231024 573989914 /nfs/dbraw/zinc/98/99/14/573989914.db2.gz XELLTUKSWOTVCR-VIFPVBQESA-N -1 0 186.207 0.581 10 0 ACAERM CC(=O)NC[C@@H]1CC[C@@H](C(=O)[O-])C1 82126127 573989926 /nfs/dbraw/zinc/98/99/26/573989926.db2.gz XAQHGTGNNFRIOO-HTQZYQBOSA-N -1 0 185.223 0.623 10 0 ACAERM CC1(C)C(=O)CCC[C@@]1(O)C(=O)[O-] 238230964 573989960 /nfs/dbraw/zinc/98/99/60/573989960.db2.gz XELLTUKSWOTVCR-SECBINFHSA-N -1 0 186.207 0.581 10 0 ACAERM CSc1cc(C(=O)[O-])c(N)nn1 259590481 573990000 /nfs/dbraw/zinc/99/00/00/573990000.db2.gz ZOEAHTDZLMDZNB-UHFFFAOYSA-N -1 0 185.208 0.479 10 0 ACAERM Cc1nnnn1CC[C@@H](C)C(=O)[O-] 87634866 573990029 /nfs/dbraw/zinc/99/00/29/573990029.db2.gz LNWNPAGOIVMKCL-RXMQYKEDSA-N -1 0 184.199 0.092 10 0 ACAERM CC(C)C[C@@H](C(=O)[O-])N(C)C=O 82243922 573992402 /nfs/dbraw/zinc/99/24/02/573992402.db2.gz XUYDFFRPYIVZQB-ZETCQYMHSA-N -1 0 173.212 0.574 10 0 ACAERM Cc1ccnc2nc(C(=O)[O-])cn12 104466991 573991650 /nfs/dbraw/zinc/99/16/50/573991650.db2.gz VAYBIPPXFOORFZ-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N(C)C=O 82243920 573992125 /nfs/dbraw/zinc/99/21/25/573992125.db2.gz KHVCFXNHLIKTRB-LURJTMIESA-N -1 0 159.185 0.184 10 0 ACAERM C[C@H](CCN1C(=O)CCC1=O)C(=O)[O-] 87633354 573991905 /nfs/dbraw/zinc/99/19/05/573991905.db2.gz OJPODRHYDOHRNJ-ZCFIWIBFSA-N -1 0 199.206 0.246 10 0 ACAERM O=C([O-])c1cn2ccc(F)nc2n1 104467000 573993266 /nfs/dbraw/zinc/99/32/66/573993266.db2.gz HAEUFSBYBPUPOK-UHFFFAOYSA-N -1 0 181.126 0.567 10 0 ACAERM C[C@H](CC(=O)[O-])[S@](=O)C(F)F 85159797 573994117 /nfs/dbraw/zinc/99/41/17/573994117.db2.gz BWTKBBDGVGMIDI-HOKCGOGBSA-N -1 0 186.179 0.821 10 0 ACAERM CCC1=C(C(=O)[O-])[C@](O)(CC)[C@H]1O 238235396 573994172 /nfs/dbraw/zinc/99/41/72/573994172.db2.gz QRWDYWMSRKHDBY-IONNQARKSA-N -1 0 186.207 0.293 10 0 ACAERM CCCCNC(=S)C(=O)[O-] 238235620 573994302 /nfs/dbraw/zinc/99/43/02/573994302.db2.gz KLVZKYFGPNZLOC-UHFFFAOYSA-N -1 0 161.226 0.788 10 0 ACAERM CCc1cc(=O)cn[n-]1 104473498 573994467 /nfs/dbraw/zinc/99/44/67/573994467.db2.gz UYXDRXGXEYXNEF-UHFFFAOYSA-N -1 0 124.143 0.796 10 0 ACAERM CC(=O)CC(=O)N1CCC[C@@H]1C(=O)[O-] 82265282 573996034 /nfs/dbraw/zinc/99/60/34/573996034.db2.gz XBMMRZFKIQEJRH-SSDOTTSWSA-N -1 0 199.206 0.041 10 0 ACAERM Cc1cc(N)n(C(=O)CCC(=O)[O-])n1 82258143 573996229 /nfs/dbraw/zinc/99/62/29/573996229.db2.gz AJMLZFIUSNKTMN-UHFFFAOYSA-N -1 0 197.194 0.279 10 0 ACAERM CC[C@@H](CC(=O)[O-])N1CCOC1=O 127944420 573996252 /nfs/dbraw/zinc/99/62/52/573996252.db2.gz LBTSNOCVWIRVGV-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM CC1(C)C(=O)NC(=O)[C@H]1CCC(=O)[O-] 238234165 573996356 /nfs/dbraw/zinc/99/63/56/573996356.db2.gz IKTYUMPJSGTTEX-RXMQYKEDSA-N -1 0 199.206 0.150 10 0 ACAERM CCC[C@H]1OC(=O)C[C@H]1C(=O)[O-] 238234364 573996546 /nfs/dbraw/zinc/99/65/46/573996546.db2.gz PVUTVKLUXBMCMM-PHDIDXHHSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])c1cnc2nc(F)ccn12 104471043 573996684 /nfs/dbraw/zinc/99/66/84/573996684.db2.gz TVKVHAFQPRSWPV-UHFFFAOYSA-N -1 0 181.126 0.567 10 0 ACAERM Cc1ccnc2ncc(C(=O)[O-])n12 104471710 573996870 /nfs/dbraw/zinc/99/68/70/573996870.db2.gz VVUHDHKCZVRQPZ-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CC1(C)C[C@@H]2CC(=O)N2[C@@H]1C(=O)[O-] 238234318 573996955 /nfs/dbraw/zinc/99/69/55/573996955.db2.gz OPPJCNRXEWZKCL-CAHLUQPWSA-N -1 0 183.207 0.470 10 0 ACAERM CCC[C@H]1OC(=O)C=C1C(=O)[O-] 238234288 573997037 /nfs/dbraw/zinc/99/70/37/573997037.db2.gz GDNIWXZEVAFNLK-ZCFIWIBFSA-N -1 0 170.164 0.723 10 0 ACAERM CC1(C)C[C@@H]2CC(=O)N2[C@H]1C(=O)[O-] 238234352 573997099 /nfs/dbraw/zinc/99/70/99/573997099.db2.gz OPPJCNRXEWZKCL-FSPLSTOPSA-N -1 0 183.207 0.470 10 0 ACAERM CCC1=C(C(=O)[O-])[C@@](O)(CC)[C@H]1O 238235312 573997184 /nfs/dbraw/zinc/99/71/84/573997184.db2.gz QRWDYWMSRKHDBY-CBAPKCEASA-N -1 0 186.207 0.293 10 0 ACAERM Cc1nc2c(o1)C(=O)C[C@@H](C(=O)[O-])C2 74245486 573998429 /nfs/dbraw/zinc/99/84/29/573998429.db2.gz WKMKDKPZXJLAJE-YFKPBYRVSA-N -1 0 195.174 0.813 10 0 ACAERM O=C([O-])CCC(=O)n1cccn1 82258138 573998558 /nfs/dbraw/zinc/99/85/58/573998558.db2.gz POJUHDZESYBYDK-UHFFFAOYSA-N -1 0 168.152 0.388 10 0 ACAERM CC1(C)C(=O)C[C@H](CC(=O)[O-])[C@H]1O 238237168 573998694 /nfs/dbraw/zinc/99/86/94/573998694.db2.gz NEHPIOXGGFOLSB-SVGQVSJJSA-N -1 0 186.207 0.437 10 0 ACAERM CC(=O)CC(=O)N1CCC[C@H]1C(=O)[O-] 82265283 573998769 /nfs/dbraw/zinc/99/87/69/573998769.db2.gz XBMMRZFKIQEJRH-ZETCQYMHSA-N -1 0 199.206 0.041 10 0 ACAERM CCc1n[n-]ccc1=O 104482810 573998849 /nfs/dbraw/zinc/99/88/49/573998849.db2.gz ZUOBKUUUXRWBAF-UHFFFAOYSA-N -1 0 124.143 0.796 10 0 ACAERM CC1(C)C[C@@H](C(=O)[O-])N2C(=O)C[C@@H]21 238236753 573998880 /nfs/dbraw/zinc/99/88/80/573998880.db2.gz FDYCMIUGXLTPIR-NTSWFWBYSA-N -1 0 183.207 0.470 10 0 ACAERM CC[C@H](CC(=O)[O-])N1CCNC1=O 127946095 573999078 /nfs/dbraw/zinc/99/90/78/573999078.db2.gz BFFFKOHUXQGFSW-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM CC1(C)C[C@@H](C(=O)[O-])N1N=O 238236728 573999217 /nfs/dbraw/zinc/99/92/17/573999217.db2.gz BXNUPQGOMBUECE-BYPYZUCNSA-N -1 0 158.157 0.605 10 0 ACAERM CCc1nccn1C(=O)CCC(=O)[O-] 82258141 573999363 /nfs/dbraw/zinc/99/93/63/573999363.db2.gz QVJKCCHEHSAVBQ-UHFFFAOYSA-N -1 0 196.206 0.951 10 0 ACAERM Cc1c[n-]ncc1=O 104483735 573999473 /nfs/dbraw/zinc/99/94/73/573999473.db2.gz QAMIUFNPIPDCTJ-BYPYZUCNSA-N -1 0 110.116 0.262 10 0 ACAERM Cc1c[n-]ncc1=O 104483731 573999757 /nfs/dbraw/zinc/99/97/57/573999757.db2.gz QAMIUFNPIPDCTJ-SCSAIBSYSA-N -1 0 110.116 0.262 10 0 ACAERM CCCCn1nnc(CCC(=O)[O-])n1 82291900 574002365 /nfs/dbraw/zinc/00/23/65/574002365.db2.gz JWWQFLKOHLRRCD-UHFFFAOYSA-N -1 0 198.226 0.490 10 0 ACAERM CCc1nc(C(=O)[O-])nc2c1CCO2 74247188 574001893 /nfs/dbraw/zinc/00/18/93/574001893.db2.gz ZMIXDRXVEWFNFT-UHFFFAOYSA-N -1 0 194.190 0.672 10 0 ACAERM CC1(c2nnc(CCC(=O)[O-])[nH]2)CC1 258198538 574002154 /nfs/dbraw/zinc/00/21/54/574002154.db2.gz WNXQFBWKUWYYLI-UHFFFAOYSA-N -1 0 195.222 0.873 10 0 ACAERM CC1(C)C(=O)C[C@@H](CC(=O)[O-])[C@H]1O 238237376 574002200 /nfs/dbraw/zinc/00/22/00/574002200.db2.gz NEHPIOXGGFOLSB-YLWLKBPMSA-N -1 0 186.207 0.437 10 0 ACAERM Cc1n[n-]ccc1=O 104482219 574002227 /nfs/dbraw/zinc/00/22/27/574002227.db2.gz YDTCHYBINBFMFM-UHFFFAOYSA-N -1 0 110.116 0.406 10 0 ACAERM O=C([O-])/C=C\CN1C(=O)[C@@H]2C=C[C@H]1C2 211792541 574003225 /nfs/dbraw/zinc/00/32/25/574003225.db2.gz ZJADDMCZFCJNFL-DREYKADXSA-N -1 0 193.202 0.414 10 0 ACAERM C/C(=C/Cn1ccn(C)c1=O)C(=O)[O-] 87665738 574003282 /nfs/dbraw/zinc/00/32/82/574003282.db2.gz QNHNDYFJBYDTSW-CLTKARDFSA-N -1 0 196.206 0.218 10 0 ACAERM CCCCn1nnnc1CCC(=O)[O-] 82291898 574003437 /nfs/dbraw/zinc/00/34/37/574003437.db2.gz SJXJRZLXZGZACP-UHFFFAOYSA-N -1 0 198.226 0.490 10 0 ACAERM [NH3+][C@H](Cc1ccccc1[S-])C(=O)[O-] 104485759 574003465 /nfs/dbraw/zinc/00/34/65/574003465.db2.gz HAXQCFKEUHKDMA-SSDOTTSWSA-N -1 0 197.259 0.930 10 0 ACAERM Cn1cncc1-c1noc(=O)[n-]1 85168201 574003591 /nfs/dbraw/zinc/00/35/91/574003591.db2.gz QACLDGIAYMVMRB-UHFFFAOYSA-N -1 0 166.140 0.176 10 0 ACAERM O=CN1C[C@@H](C(=O)[O-])c2ccccc21 87655479 574003593 /nfs/dbraw/zinc/00/35/93/574003593.db2.gz WYLYBFMGZPUMAE-MRVPVSSYSA-N -1 0 191.186 0.831 10 0 ACAERM CC[C@](C)(CNC(=O)NC)C(=O)[O-] 128035753 574004706 /nfs/dbraw/zinc/00/47/06/574004706.db2.gz BEVJKYOAPWKPBO-MRVPVSSYSA-N -1 0 188.227 0.416 10 0 ACAERM O=CN1C[C@H](C(=O)[O-])c2ccccc21 87655480 574004494 /nfs/dbraw/zinc/00/44/94/574004494.db2.gz WYLYBFMGZPUMAE-QMMMGPOBSA-N -1 0 191.186 0.831 10 0 ACAERM O=C([O-])Cn1ccn(C2CC2)c1=O 87665814 574004642 /nfs/dbraw/zinc/00/46/42/574004642.db2.gz ZBJIEBKFIIQOFB-UHFFFAOYSA-N -1 0 182.179 0.069 10 0 ACAERM CC(C)c1c[n-]ncc1=O 104484423 574006703 /nfs/dbraw/zinc/00/67/03/574006703.db2.gz IEJHRDUSDPKQLI-ZCFIWIBFSA-N -1 0 138.170 0.898 10 0 ACAERM Cc1cc(O)c(C(=O)C(=O)[O-])cc1O 258198823 574006764 /nfs/dbraw/zinc/00/67/64/574006764.db2.gz YEDXERNNRPDPMC-UHFFFAOYSA-N -1 0 196.158 0.674 10 0 ACAERM CC1([C@@H](C(=O)[O-])C2CC2)OCCO1 238240377 574006217 /nfs/dbraw/zinc/00/62/17/574006217.db2.gz TVVFMTWYOYVQEJ-SSDOTTSWSA-N -1 0 186.207 0.860 10 0 ACAERM Cn1ccn(CC(C)(C)C(=O)[O-])c1=O 87665767 574006331 /nfs/dbraw/zinc/00/63/31/574006331.db2.gz WBIHCJNKOJMVMU-UHFFFAOYSA-N -1 0 198.222 0.298 10 0 ACAERM [NH3+][C@@H](Cc1ccccc1[S-])C(=O)[O-] 104492175 574010039 /nfs/dbraw/zinc/01/00/39/574010039.db2.gz HAXQCFKEUHKDMA-ZETCQYMHSA-N -1 0 197.259 0.930 10 0 ACAERM CCc1nnnn1[C@@H](CC)CC(=O)[O-] 128052369 574010266 /nfs/dbraw/zinc/01/02/66/574010266.db2.gz JXOYNDRTUXNMRZ-LURJTMIESA-N -1 0 198.226 0.661 10 0 ACAERM CC[C@H](CC(=O)[O-])n1cnnc1 128047969 574010659 /nfs/dbraw/zinc/01/06/59/574010659.db2.gz WOTULQSHVDUJBH-ZCFIWIBFSA-N -1 0 169.184 0.704 10 0 ACAERM CCCNC(=S)CC(=O)[O-] 238247031 574011560 /nfs/dbraw/zinc/01/15/60/574011560.db2.gz JTKVCZKCXKJXJX-UHFFFAOYSA-N -1 0 161.226 0.788 10 0 ACAERM O=C([O-])CN1C[C@H](C2CCC2)NC1=O 259592967 574012505 /nfs/dbraw/zinc/01/25/05/574012505.db2.gz WKGIPPIIZXIMRL-SSDOTTSWSA-N -1 0 198.222 0.265 10 0 ACAERM CC[C@H](CC(=O)[O-])n1cnnn1 128050350 574012615 /nfs/dbraw/zinc/01/26/15/574012615.db2.gz ZQAWNLCUNUCJFQ-RXMQYKEDSA-N -1 0 170.172 0.099 10 0 ACAERM CC[C@H](CC(=O)[O-])n1nnnc1C 128049902 574012633 /nfs/dbraw/zinc/01/26/33/574012633.db2.gz RWXPXLMIUFPIPY-ZCFIWIBFSA-N -1 0 184.199 0.407 10 0 ACAERM CC(C)=C[C@](C)(O)C(=O)[O-] 85229541 574014208 /nfs/dbraw/zinc/01/42/08/574014208.db2.gz FCQAIFLTSSYOJU-ZETCQYMHSA-N -1 0 144.170 0.788 10 0 ACAERM CC[C@@H](CC(=O)[O-])n1cnnn1 128050129 574013578 /nfs/dbraw/zinc/01/35/78/574013578.db2.gz ZQAWNLCUNUCJFQ-YFKPBYRVSA-N -1 0 170.172 0.099 10 0 ACAERM CCCO[C@@H]1NC(=O)[N-]C(=O)N1C 238247787 574013784 /nfs/dbraw/zinc/01/37/84/574013784.db2.gz QXCZXTPMBVOIIR-SSDOTTSWSA-N -1 0 187.199 0.061 10 0 ACAERM C[C@@H]1CN([C@H]2C[C@@H]2C(=O)[O-])C(=O)N1C 259593431 574013981 /nfs/dbraw/zinc/01/39/81/574013981.db2.gz WLOLFQCBTVFNGV-VQVTYTSYSA-N -1 0 198.222 0.215 10 0 ACAERM CCc1nnnn1[C@H](CC)CC(=O)[O-] 128052599 574014084 /nfs/dbraw/zinc/01/40/84/574014084.db2.gz JXOYNDRTUXNMRZ-ZCFIWIBFSA-N -1 0 198.226 0.661 10 0 ACAERM Cc1ccc(C)n1C[C@H](O)C(=O)[O-] 85225693 574014153 /nfs/dbraw/zinc/01/41/53/574014153.db2.gz GVEDCDVIPVQVGA-QMMMGPOBSA-N -1 0 183.207 0.550 10 0 ACAERM CCOC(=O)c1oncc1CC(=O)[O-] 259592811 574014263 /nfs/dbraw/zinc/01/42/63/574014263.db2.gz LMBATNIXAOBEFR-UHFFFAOYSA-N -1 0 199.162 0.478 10 0 ACAERM O=C([O-])CNc1cc(Cl)cnn1 104503480 574016166 /nfs/dbraw/zinc/01/61/66/574016166.db2.gz UBPZALTZNBWVPR-UHFFFAOYSA-N -1 0 187.586 0.627 10 0 in-vitro ACAERM CCCNC(=S)n1[n-]c(C)cc1=N 238247637 574015605 /nfs/dbraw/zinc/01/56/05/574015605.db2.gz RLVIFYBFGSSCSL-UHFFFAOYSA-N -1 0 198.295 0.737 10 0 ACAERM Cc1cc(N)sc1-c1n[nH]c(=O)[n-]1 104501794 574015684 /nfs/dbraw/zinc/01/56/84/574015684.db2.gz PGEONNCDEIWLRC-UHFFFAOYSA-N -1 0 196.235 0.717 10 0 ACAERM Cc1ccc(C)n1[C@H](CO)C(=O)[O-] 85225682 574015747 /nfs/dbraw/zinc/01/57/47/574015747.db2.gz NEHRNBLZBTYCNB-MRVPVSSYSA-N -1 0 183.207 0.723 10 0 ACAERM CC(C)=C[C@@](C)(O)C(=O)[O-] 85229542 574016116 /nfs/dbraw/zinc/01/61/16/574016116.db2.gz FCQAIFLTSSYOJU-SSDOTTSWSA-N -1 0 144.170 0.788 10 0 ACAERM Cc1ccc(C)n1[C@@H](CO)C(=O)[O-] 85225680 574017159 /nfs/dbraw/zinc/01/71/59/574017159.db2.gz NEHRNBLZBTYCNB-QMMMGPOBSA-N -1 0 183.207 0.723 10 0 ACAERM C[C@]([NH3+])(C(=O)[O-])c1ccc(C(=O)[O-])o1 104500948 574017287 /nfs/dbraw/zinc/01/72/87/574017287.db2.gz KOAFCEWCFPTHBW-MRVPVSSYSA-N -1 0 199.162 0.236 10 0 ACAERM O=C([O-])COc1nccc(Cl)n1 104501448 574017446 /nfs/dbraw/zinc/01/74/46/574017446.db2.gz VQLLRNDOHSEIDN-UHFFFAOYSA-N -1 0 188.570 0.593 10 0 ACAERM C[C@H](Nc1cn[nH]c1)C(=O)[O-] 85230863 574019401 /nfs/dbraw/zinc/01/94/01/574019401.db2.gz ZURHEVZANDWETP-BYPYZUCNSA-N -1 0 155.157 0.295 10 0 ACAERM C[C@](O)(Cn1cccc1)C(=O)[O-] 85231734 574019415 /nfs/dbraw/zinc/01/94/15/574019415.db2.gz LNNOXYGRQHEXIK-QMMMGPOBSA-N -1 0 169.180 0.324 10 0 ACAERM NN=c1[n-]c([C@H]2CCCS2)no1 87716088 574021127 /nfs/dbraw/zinc/02/11/27/574021127.db2.gz DODVFLLLLHTYBC-SCSAIBSYSA-N -1 0 186.240 0.923 10 0 ACAERM CC(=O)N1CCC(S(=O)[O-])CC1 223854118 574021008 /nfs/dbraw/zinc/02/10/08/574021008.db2.gz JJHORLZUXLLXDA-UHFFFAOYSA-N -1 0 191.252 0.219 10 0 ACAERM O=C([O-])C1(Cc2ccc[nH]2)COC1 259274370 574021178 /nfs/dbraw/zinc/02/11/78/574021178.db2.gz YLXJILBLDVMRQM-UHFFFAOYSA-N -1 0 181.191 0.658 10 0 ACAERM O=c1[n-]c([C@H]2CCCS2)n[nH]1 87717240 574023012 /nfs/dbraw/zinc/02/30/12/574023012.db2.gz UEZHLBWPALJZNC-SCSAIBSYSA-N -1 0 171.225 0.666 10 0 ACAERM CC(C)N1CC(N/C=C\C(=O)[O-])C1 393606518 574023201 /nfs/dbraw/zinc/02/32/01/574023201.db2.gz ZQIYIRIBARHBCV-ARJAWSKDSA-N -1 0 184.239 0.267 10 0 ACAERM O=C([O-])C[C@@H]1CO[C@@H](C2CC2)O1 258466544 574023249 /nfs/dbraw/zinc/02/32/49/574023249.db2.gz DQYLHVSVZFAQJN-HTRCEHHLSA-N -1 0 172.180 0.613 10 0 ACAERM Cc1cc(N)ccc1[C@](C)([NH3+])C(=O)[O-] 104513984 574023309 /nfs/dbraw/zinc/02/33/09/574023309.db2.gz CRDJTBJGXNNKQI-JTQLQIEISA-N -1 0 194.234 0.836 10 0 ACAERM CC1(C)CC[C@](NC=O)(C(=O)[O-])C1 87772814 574026963 /nfs/dbraw/zinc/02/69/63/574026963.db2.gz WJZWJYFZLLPTDO-SECBINFHSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1cncc(O)c1 104521717 574024246 /nfs/dbraw/zinc/02/42/46/574024246.db2.gz SBSKDPLUVDFPLW-QMMMGPOBSA-N -1 0 182.179 0.046 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1ncccc1F 104519863 574024306 /nfs/dbraw/zinc/02/43/06/574024306.db2.gz MATMFGVQZMTBOS-QMMMGPOBSA-N -1 0 184.170 0.479 10 0 ACAERM Cc1ccncc1[C@](C)([NH3+])C(=O)[O-] 104520665 574024396 /nfs/dbraw/zinc/02/43/96/574024396.db2.gz MAIYHODYHJEBKV-VIFPVBQESA-N -1 0 180.207 0.649 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1ccc(F)nc1 104520658 574024729 /nfs/dbraw/zinc/02/47/29/574024729.db2.gz LBZIGGAXDBUICS-QMMMGPOBSA-N -1 0 184.170 0.479 10 0 ACAERM CC1(C)CC[C@@](NC=O)(C(=O)[O-])C1 87772815 574027497 /nfs/dbraw/zinc/02/74/97/574027497.db2.gz WJZWJYFZLLPTDO-VIFPVBQESA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@]1(c2n[nH]c(=O)[n-]2)CCCCO1 87764911 574027515 /nfs/dbraw/zinc/02/75/15/574027515.db2.gz IJFJLSNUBDRYHN-QMMMGPOBSA-N -1 0 183.211 0.514 10 0 ACAERM Cc1cc([C@](C)([NH3+])C(=O)[O-])ccn1 104522949 574025917 /nfs/dbraw/zinc/02/59/17/574025917.db2.gz CNEGZHLGOJCWPY-VIFPVBQESA-N -1 0 180.207 0.649 10 0 ACAERM Cc1c[nH]c(=O)c([C@](C)([NH3+])C(=O)[O-])c1 104523574 574026167 /nfs/dbraw/zinc/02/61/67/574026167.db2.gz CSDSGMKLDLWTQJ-VIFPVBQESA-N -1 0 196.206 0.354 10 0 ACAERM Cc1cnc(F)c([C@](C)([NH3+])C(=O)[O-])c1 104522331 574026186 /nfs/dbraw/zinc/02/61/86/574026186.db2.gz BNFWCGOBCTZOQM-VIFPVBQESA-N -1 0 198.197 0.788 10 0 ACAERM O=C([O-])[C@H](c1ccccn1)C1COC1 258524645 574026324 /nfs/dbraw/zinc/02/63/24/574026324.db2.gz GQCPFZWHIYQRIT-VIFPVBQESA-N -1 0 193.202 0.896 10 0 ACAERM Cc1ccc([C@](C)([NH3+])C(=O)[O-])cn1 104521214 574026334 /nfs/dbraw/zinc/02/63/34/574026334.db2.gz UEGPDAVGURWNRX-VIFPVBQESA-N -1 0 180.207 0.649 10 0 ACAERM CC(C)OCC[S@@](=O)CC(=O)[O-] 49261186 574026396 /nfs/dbraw/zinc/02/63/96/574026396.db2.gz YTPMTECRMKDLQT-LBPRGKRZSA-N -1 0 194.252 0.245 10 0 ACAERM O=C([O-])[C@@H](c1ccccn1)C1COC1 258524641 574026618 /nfs/dbraw/zinc/02/66/18/574026618.db2.gz GQCPFZWHIYQRIT-SECBINFHSA-N -1 0 193.202 0.896 10 0 ACAERM C[C@]1(c2n[nH]c(=O)[n-]2)CCCCO1 87764908 574027375 /nfs/dbraw/zinc/02/73/75/574027375.db2.gz IJFJLSNUBDRYHN-MRVPVSSYSA-N -1 0 183.211 0.514 10 0 ACAERM Nc1nnc(NC2CC2)cc1C(=O)[O-] 259280117 574027412 /nfs/dbraw/zinc/02/74/12/574027412.db2.gz AIUMQNCIGATKQD-UHFFFAOYSA-N -1 0 194.194 0.331 10 0 ACAERM C[C@@]1(c2noc(=NN)[n-]2)CCCCO1 87764667 574028494 /nfs/dbraw/zinc/02/84/94/574028494.db2.gz AGYCKXPDIGDOGA-QMMMGPOBSA-N -1 0 198.226 0.771 10 0 ACAERM CCC[C@@H](CC(=O)[O-])NC(=O)OC 128120094 574029955 /nfs/dbraw/zinc/02/99/55/574029955.db2.gz CMJZZQOKTPDYOP-LURJTMIESA-N -1 0 189.211 0.986 10 0 ACAERM CCC[C@@H](CC(=O)[O-])NC(N)=O 128120600 574030330 /nfs/dbraw/zinc/03/03/30/574030330.db2.gz VRAOLUCLUQUDPU-YFKPBYRVSA-N -1 0 174.200 0.298 10 0 ACAERM O=C([O-])c1ccc(=O)n(CCF)c1 87776008 574030389 /nfs/dbraw/zinc/03/03/89/574030389.db2.gz ZLGUIQMLFMNLDO-UHFFFAOYSA-N -1 0 185.154 0.516 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N1CCF 87776020 574030393 /nfs/dbraw/zinc/03/03/93/574030393.db2.gz MIODMXCIXSZIHW-RXMQYKEDSA-N -1 0 175.159 0.032 10 0 ACAERM CCC[C@H](CC(=O)[O-])NC(N)=O 128120796 574030459 /nfs/dbraw/zinc/03/04/59/574030459.db2.gz VRAOLUCLUQUDPU-RXMQYKEDSA-N -1 0 174.200 0.298 10 0 ACAERM CCC[C@H](CC(=O)[O-])NC=O 128114194 574030700 /nfs/dbraw/zinc/03/07/00/574030700.db2.gz XJSANQYWELEERA-ZCFIWIBFSA-N -1 0 159.185 0.376 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N(CCF)C1 87776017 574030768 /nfs/dbraw/zinc/03/07/68/574030768.db2.gz UVFYOFVRUYMDIE-ZCFIWIBFSA-N -1 0 189.186 0.279 10 0 ACAERM CCc1nc(CN[C@@H](C)C(=O)[O-])no1 49335455 574030865 /nfs/dbraw/zinc/03/08/65/574030865.db2.gz HBBIUWLKKSQPNQ-YFKPBYRVSA-N -1 0 199.210 0.195 10 0 ACAERM CCc1nc(CN[C@H](C)C(=O)[O-])no1 49335458 574031108 /nfs/dbraw/zinc/03/11/08/574031108.db2.gz HBBIUWLKKSQPNQ-RXMQYKEDSA-N -1 0 199.210 0.195 10 0 ACAERM Cc1ccc(C(=O)[O-])c(=O)n1CCF 87776021 574031170 /nfs/dbraw/zinc/03/11/70/574031170.db2.gz PMJAZQQRELBBEI-UHFFFAOYSA-N -1 0 199.181 0.824 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N1CCF 87776019 574031405 /nfs/dbraw/zinc/03/14/05/574031405.db2.gz MIODMXCIXSZIHW-YFKPBYRVSA-N -1 0 175.159 0.032 10 0 ACAERM CCOC(=O)[C@@H](C)NCCC(=O)[O-] 49372631 574034887 /nfs/dbraw/zinc/03/48/87/574034887.db2.gz RLEQKRWLSNBJET-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM OCC1(c2n[n-]c(=S)o2)CC1 259290019 574034892 /nfs/dbraw/zinc/03/48/92/574034892.db2.gz UGHIDAHARTZNHF-UHFFFAOYSA-N -1 0 172.209 0.382 10 0 ACAERM COCCNc1cccnc1C(=O)[O-] 131830748 574035460 /nfs/dbraw/zinc/03/54/60/574035460.db2.gz GCKPBPSFUJBZIE-UHFFFAOYSA-N -1 0 196.206 0.838 10 0 ACAERM CCOC(=O)[C@H](C)NCCC(=O)[O-] 49372633 574035923 /nfs/dbraw/zinc/03/59/23/574035923.db2.gz RLEQKRWLSNBJET-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM Cn1[n-]c(Br)cc1=O 197905401 574036182 /nfs/dbraw/zinc/03/61/82/574036182.db2.gz AIIGVAIOIJMZHP-UHFFFAOYSA-N -1 0 177.001 0.557 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C1COC1 259291792 574037622 /nfs/dbraw/zinc/03/76/22/574037622.db2.gz FWDICWJGGITKKN-NTSWFWBYSA-N -1 0 142.154 0.354 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C1COC1 259291799 574037547 /nfs/dbraw/zinc/03/75/47/574037547.db2.gz FWDICWJGGITKKN-WDSKDSINSA-N -1 0 142.154 0.354 10 0 ACAERM COc1cc(N)cc(NCC(=O)[O-])c1 87795513 574037794 /nfs/dbraw/zinc/03/77/94/574037794.db2.gz VAHPSCNOESAEAN-UHFFFAOYSA-N -1 0 196.206 0.774 10 0 ACAERM CC[C@H](C)SC[C@H](O)C(=O)[O-] 393612408 574040940 /nfs/dbraw/zinc/04/09/40/574040940.db2.gz GNTWEMJIZOJGHA-WDSKDSINSA-N -1 0 178.253 0.964 10 0 ACAERM CC[C@@H](C)SC[C@H](O)C(=O)[O-] 393612404 574040977 /nfs/dbraw/zinc/04/09/77/574040977.db2.gz GNTWEMJIZOJGHA-RITPCOANSA-N -1 0 178.253 0.964 10 0 ACAERM O=C([O-])[C@H]1COC[C@@H]1n1cccc1 85352835 574043218 /nfs/dbraw/zinc/04/32/18/574043218.db2.gz XSYQAHRQXPPVFG-YUMQZZPRSA-N -1 0 181.191 0.760 10 0 ACAERM CCc1cnc(NCCC(=O)[O-])nc1 259295225 574042491 /nfs/dbraw/zinc/04/24/91/574042491.db2.gz OAYLTXNQCTYUEV-UHFFFAOYSA-N -1 0 195.222 0.926 10 0 ACAERM O=C([O-])C1([C@@H](O)c2ccncc2)CC1 259294848 574042786 /nfs/dbraw/zinc/04/27/86/574042786.db2.gz WMWOBIHBJRQJRZ-QMMMGPOBSA-N -1 0 193.202 0.980 10 0 ACAERM O=C([O-])C1([C@H](O)c2ccncc2)CC1 259294842 574042904 /nfs/dbraw/zinc/04/29/04/574042904.db2.gz WMWOBIHBJRQJRZ-MRVPVSSYSA-N -1 0 193.202 0.980 10 0 ACAERM O=C([O-])Cn1cc(N2CC=CC2)cn1 113215439 574046871 /nfs/dbraw/zinc/04/68/71/574046871.db2.gz LPYYXBQOHOITQP-UHFFFAOYSA-N -1 0 193.206 0.344 10 0 ACAERM C=COC(=O)/C=C/C(=O)[O-] 113244570 574046878 /nfs/dbraw/zinc/04/68/78/574046878.db2.gz GXSSZJREKCITAD-ONEGZZNKSA-N -1 0 142.110 0.314 10 0 ACAERM CNc1ncc(Cl)c(=O)[n-]1 87841799 574045230 /nfs/dbraw/zinc/04/52/30/574045230.db2.gz ABKVNCYNIUIUQV-UHFFFAOYSA-N -1 0 159.576 0.465 10 0 ACAERM CCN(CC)c1nc(NC)nc(=O)[n-]1 87841838 574045336 /nfs/dbraw/zinc/04/53/36/574045336.db2.gz BPTYRDCESVTFBL-UHFFFAOYSA-N -1 0 197.242 0.053 10 0 ACAERM CNc1nc(Cl)[n-]c(=O)n1 87841840 574045356 /nfs/dbraw/zinc/04/53/56/574045356.db2.gz GYAUVZOURIOYKB-UHFFFAOYSA-N -1 0 160.564 0.272 10 0 ACAERM CCNc1ncc(Cl)c(=O)[n-]1 87841798 574045556 /nfs/dbraw/zinc/04/55/56/574045556.db2.gz VOZLBPCPPHUHER-UHFFFAOYSA-N -1 0 173.603 0.855 10 0 ACAERM CCNc1ncc(F)c(=O)[n-]1 87841827 574045822 /nfs/dbraw/zinc/04/58/22/574045822.db2.gz WMNYBGPJSGCKGT-UHFFFAOYSA-N -1 0 157.148 0.341 10 0 ACAERM O=C([O-])C1(c2nnns2)CC1 259301005 574045907 /nfs/dbraw/zinc/04/59/07/574045907.db2.gz GGRBWBRGCAFZEE-UHFFFAOYSA-N -1 0 171.181 0.049 10 0 ACAERM CCCNc1nc(N(C)C)nc(=O)[n-]1 87841857 574046041 /nfs/dbraw/zinc/04/60/41/574046041.db2.gz MFPHBWIIODGLDI-UHFFFAOYSA-N -1 0 197.242 0.053 10 0 ACAERM CCNc1nc(OC(C)C)nc(=O)[n-]1 87841830 574046110 /nfs/dbraw/zinc/04/61/10/574046110.db2.gz GDTYYAXYCUQOTN-UHFFFAOYSA-N -1 0 198.226 0.384 10 0 ACAERM CCCNc1ncc(F)c(=O)[n-]1 87841854 574046269 /nfs/dbraw/zinc/04/62/69/574046269.db2.gz JQHLGWCCCPCFFD-UHFFFAOYSA-N -1 0 171.175 0.731 10 0 ACAERM O=C([O-])c1cc(Cl)nn2cnnc12 113138374 574046459 /nfs/dbraw/zinc/04/64/59/574046459.db2.gz RQWIXCIDUWVIEB-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM CN(C=O)[C@@H](C(=O)[O-])C1(C)CCC1 686130378 574046672 /nfs/dbraw/zinc/04/66/72/574046672.db2.gz BHNZVQHKJHYEAX-ZETCQYMHSA-N -1 0 185.223 0.718 10 0 ACAERM C/C(=C/C=O)C(=O)[O-] 117227001 575189316 /nfs/dbraw/zinc/18/93/16/575189316.db2.gz QPFVAKLVWFPTSX-RQOWECAXSA-N -1 0 114.100 0.216 10 0 ACAERM CO[C@H]1C[C@H](CNc2nnn[n-]2)C1 714565982 1450005836 /nfs/dbraw/zinc/00/58/36/1450005836.db2.gz USDUSQLQFRUMJI-IZLXSQMJSA-N -1 0 183.215 0.037 10 0 ACAERM FC[C@H]1CCCN(c2nnn[n-]2)C1 711510464 1450035059 /nfs/dbraw/zinc/03/50/59/1450035059.db2.gz MNELBFNTIYREKW-ZCFIWIBFSA-N -1 0 185.206 0.386 10 0 ACAERM CN(C[C@@H]1CCSC1)c1nnn[n-]1 718119581 1450045823 /nfs/dbraw/zinc/04/58/23/1450045823.db2.gz WEMJVEKELPIIOV-LURJTMIESA-N -1 0 199.283 0.389 10 0 ACAERM CN(Cc1ccoc1)c1nnn[n-]1 693666353 1450087588 /nfs/dbraw/zinc/08/75/88/1450087588.db2.gz CYOGTSWFXMMUKJ-UHFFFAOYSA-N -1 0 179.183 0.429 10 0 ACAERM C1CC1[C@H]1C[C@@H]1Nc1nnn[n-]1 716993594 1450099399 /nfs/dbraw/zinc/09/93/99/1450099399.db2.gz JDPTWUQSIODUOW-RITPCOANSA-N -1 0 165.200 0.410 10 0 ACAERM Oc1ccc(CNc2nnn[n-]2)cc1 6322093 1450108275 /nfs/dbraw/zinc/10/82/75/1450108275.db2.gz DMHNHQLNHOMHPL-UHFFFAOYSA-N -1 0 191.194 0.517 10 0 ACAERM FC(F)(F)OCCNc1nnn[n-]1 693691839 1450109424 /nfs/dbraw/zinc/10/94/24/1450109424.db2.gz LPDIBKPMWLLTHL-UHFFFAOYSA-N -1 0 197.120 0.148 10 0 ACAERM CCO[C@H]1CCCN(c2nnn[n-]2)C1 693738621 1450136966 /nfs/dbraw/zinc/13/69/66/1450136966.db2.gz LGMFAAHROLXTNZ-ZETCQYMHSA-N -1 0 197.242 0.205 10 0 ACAERM C[C@H](CNc1nnn[n-]1)[C@H]1CCCO1 720587761 1450145590 /nfs/dbraw/zinc/14/55/90/1450145590.db2.gz OEDFEYWFSIEZNO-RNFRBKRXSA-N -1 0 197.242 0.427 10 0 ACAERM CCCC1(Nc2nnn[n-]2)CC1 693759489 1450151145 /nfs/dbraw/zinc/15/11/45/1450151145.db2.gz PWBZIEIIKLHSIL-UHFFFAOYSA-N -1 0 167.216 0.944 10 0 ACAERM CO[C@@H](C1CC1)[C@H](C)Nc1nnn[n-]1 693732435 1450151382 /nfs/dbraw/zinc/15/13/82/1450151382.db2.gz FOTRPGJZHXJIJR-CAHLUQPWSA-N -1 0 197.242 0.425 10 0 ACAERM C[C@@H]1CCC[C@@H](C)N1Nc1nnn[n-]1 693662808 1450154945 /nfs/dbraw/zinc/15/49/45/1450154945.db2.gz JDPQADLPBAIGDL-RNFRBKRXSA-N -1 0 196.258 0.790 10 0 ACAERM CC(C)(C)[C@@H](CCO)Nc1nnn[n-]1 693718494 1450162831 /nfs/dbraw/zinc/16/28/31/1450162831.db2.gz YBXOMZRFMIJPAV-ZCFIWIBFSA-N -1 0 199.258 0.409 10 0 ACAERM CC(C)(C)OC1CN(c2nnn[n-]2)C1 707348266 1450191042 /nfs/dbraw/zinc/19/10/42/1450191042.db2.gz YTAFHUVJVTVMLG-UHFFFAOYSA-N -1 0 197.242 0.203 10 0 ACAERM CSC1(CNc2nnn[n-]2)CC1 693684029 1450205583 /nfs/dbraw/zinc/20/55/83/1450205583.db2.gz MADDDSIEQIUVNE-UHFFFAOYSA-N -1 0 185.256 0.507 10 0 ACAERM FC1(CCNc2nnn[n-]2)CCC1 702486981 1450216046 /nfs/dbraw/zinc/21/60/46/1450216046.db2.gz ZKWKYYRCUINSBP-UHFFFAOYSA-N -1 0 185.206 0.894 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1Nc1nnn[n-]1 716999397 1450223033 /nfs/dbraw/zinc/22/30/33/1450223033.db2.gz XSGFGXHDQOFPGP-JRTVQGFMSA-N -1 0 179.227 0.656 10 0 ACAERM Cc1nc(Nc2nn[n-]n2)[nH]c1C 715046672 1450238680 /nfs/dbraw/zinc/23/86/80/1450238680.db2.gz KAMKJEMQMFGUCV-UHFFFAOYSA-N -1 0 179.187 0.283 10 0 ACAERM CN(CCC1CC1)c1nnn[n-]1 693738545 1450242357 /nfs/dbraw/zinc/24/23/57/1450242357.db2.gz KQLKVGZOQXSVMK-UHFFFAOYSA-N -1 0 167.216 0.436 10 0 ACAERM CCSC[C@@H](C)Nc1nnn[n-]1 693703666 1450265887 /nfs/dbraw/zinc/26/58/87/1450265887.db2.gz GZJUSDOFACXGIN-RXMQYKEDSA-N -1 0 187.272 0.753 10 0 ACAERM Cc1nc(CNc2nnn[n-]2)oc1C 693666406 1450282392 /nfs/dbraw/zinc/28/23/92/1450282392.db2.gz GKCDSHRPPGXFEK-UHFFFAOYSA-N -1 0 194.198 0.417 10 0 ACAERM OC[C@H](Nc1nnn[n-]1)C1CCCC1 693703865 1450286191 /nfs/dbraw/zinc/28/61/91/1450286191.db2.gz INVLJLXJIVNTEX-ZETCQYMHSA-N -1 0 197.242 0.163 10 0 ACAERM CO[C@H](CN(C)c1nnn[n-]1)C1CC1 693748720 1450292951 /nfs/dbraw/zinc/29/29/51/1450292951.db2.gz BKDUYCBMOOZRSZ-SSDOTTSWSA-N -1 0 197.242 0.061 10 0 ACAERM C[C@H](O)CC(C)(C)CNc1nnn[n-]1 693678176 1450328439 /nfs/dbraw/zinc/32/84/39/1450328439.db2.gz QQBCBGWCUXLEAX-LURJTMIESA-N -1 0 199.258 0.409 10 0 ACAERM Oc1ccc(Oc2nn[n-]n2)c(O)c1 145741781 1450352724 /nfs/dbraw/zinc/35/27/24/1450352724.db2.gz XSDWDOMBCDRLOA-UHFFFAOYSA-N -1 0 194.150 0.403 10 0 ACAERM COC[C@H](Nc1nnn[n-]1)C1CC1 693666888 1450365521 /nfs/dbraw/zinc/36/55/21/1450365521.db2.gz XCNVFUXGFMIVJD-LURJTMIESA-N -1 0 183.215 0.037 10 0 ACAERM CCN(CC1CC1)c1nnn[n-]1 693727812 1450368717 /nfs/dbraw/zinc/36/87/17/1450368717.db2.gz PYRNSTLSAOAVDP-UHFFFAOYSA-N -1 0 167.216 0.436 10 0 ACAERM CCC[C@@H]1CCCN1c1nnn[n-]1 693759413 1450408069 /nfs/dbraw/zinc/40/80/69/1450408069.db2.gz PEFVQAGAXAANIY-SSDOTTSWSA-N -1 0 181.243 0.969 10 0 ACAERM CCOCC(C)(C)CNc1nnn[n-]1 693711353 1450426955 /nfs/dbraw/zinc/42/69/55/1450426955.db2.gz QMOGCZCKBSZWIU-UHFFFAOYSA-N -1 0 199.258 0.674 10 0 ACAERM C[C@@H](c1ccco1)N(C)c1nnn[n-]1 706377120 1450440196 /nfs/dbraw/zinc/44/01/96/1450440196.db2.gz LXUHKHMQGUYSJC-LURJTMIESA-N -1 0 193.210 0.990 10 0 ACAERM CC(C)[C@@H](CCO)Nc1nnn[n-]1 693697178 1450447276 /nfs/dbraw/zinc/44/72/76/1450447276.db2.gz YUGOXCMUDKZAEV-ZCFIWIBFSA-N -1 0 185.231 0.019 10 0 ACAERM C[C@@H](CNc1nnn[n-]1)C1CC1 693691834 1450469791 /nfs/dbraw/zinc/46/97/91/1450469791.db2.gz LDXUZLNAQUADIT-YFKPBYRVSA-N -1 0 167.216 0.658 10 0 ACAERM CCO[C@H](C)CNc1nnn[n-]1 693727839 1450470345 /nfs/dbraw/zinc/47/03/45/1450470345.db2.gz SZDOGWFAAURURW-RXMQYKEDSA-N -1 0 171.204 0.037 10 0 ACAERM CC(C)=CC(=O)N(C)Cc1nn[n-]n1 706801163 1450486104 /nfs/dbraw/zinc/48/61/04/1450486104.db2.gz FUVRFSKSUIQARH-UHFFFAOYSA-N -1 0 195.226 0.124 10 0 ACAERM O=C(Nc1nn[n-]n1)OC1CCC1 709793242 1450491776 /nfs/dbraw/zinc/49/17/76/1450491776.db2.gz OLRFGZCEFFKJAH-UHFFFAOYSA-N -1 0 183.171 0.301 10 0 ACAERM c1ccn(CCNc2nnn[n-]2)c1 693677930 1450500729 /nfs/dbraw/zinc/50/07/29/1450500729.db2.gz NRVIDEXNKHSQTC-UHFFFAOYSA-N -1 0 178.199 0.113 10 0 ACAERM CO[C@H]1CCCC[C@@H]1Nc1nnn[n-]1 953037036 1450509573 /nfs/dbraw/zinc/50/95/73/1450509573.db2.gz HBTFDLBNAGPETJ-BQBZGAKWSA-N -1 0 197.242 0.569 10 0 ACAERM CCC(CC)(C(=O)[O-])C(=O)NC 1721207 486708292 /nfs/dbraw/zinc/70/82/92/486708292.db2.gz CMXRCMBKCBYXMW-UHFFFAOYSA-N -1 0 173.212 0.623 10 0 ACAERM CCn1ccc([N-]S(C)(=O)=O)n1 14248955 486711131 /nfs/dbraw/zinc/71/11/31/486711131.db2.gz CDAIYUZLZGZJMX-UHFFFAOYSA-N -1 0 189.240 0.275 10 0 ACAERM CN(C)C(=O)CCCCC(=O)[O-] 35325444 486716429 /nfs/dbraw/zinc/71/64/29/486716429.db2.gz UBAFHUGMOCFDQB-UHFFFAOYSA-N -1 0 173.212 0.720 10 0 ACAERM Cc1[nH]nc(C(=O)N2CC(C)C2)c1[O-] 669910589 486734729 /nfs/dbraw/zinc/73/47/29/486734729.db2.gz FDFGIERUQYDRAM-UHFFFAOYSA-N -1 0 195.222 0.516 10 0 ACAERM Cc1cccc(CNC(=O)C(=O)[O-])n1 51577644 486740500 /nfs/dbraw/zinc/74/05/00/486740500.db2.gz HUYAMLKSMRXQLS-UHFFFAOYSA-N -1 0 194.190 0.091 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)CCC(=O)[O-] 52275666 486744969 /nfs/dbraw/zinc/74/49/69/486744969.db2.gz WSLPOXQIOLCQJW-RITPCOANSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)CCC(=O)[O-] 52275675 486745120 /nfs/dbraw/zinc/74/51/20/486745120.db2.gz WSLPOXQIOLCQJW-NTSWFWBYSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)CCC(=O)[O-] 52275671 486745369 /nfs/dbraw/zinc/74/53/69/486745369.db2.gz WSLPOXQIOLCQJW-WDSKDSINSA-N -1 0 171.196 0.376 10 0 ACAERM Cc1n[nH]c(C(=O)N[C@@H]2C[C@H]2C)c1[O-] 671920141 486758528 /nfs/dbraw/zinc/75/85/28/486758528.db2.gz DHQWJRSOHWVQEH-INEUFUBQSA-N -1 0 195.222 0.562 10 0 ACAERM C[C@@H](CCC(=O)[O-])NC(=O)C1CC1 69837480 486775797 /nfs/dbraw/zinc/77/57/97/486775797.db2.gz JPPXKESOJDFBBH-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1CC[C@@H]1NC(=O)c1n[nH]c(=O)[n-]1 673328580 486772316 /nfs/dbraw/zinc/77/23/16/486772316.db2.gz MEAFJUUTSJUERV-UHNVWZDZSA-N -1 0 196.210 0.039 10 0 ACAERM C[C@H]1CC[C@@H]1NC(=O)c1n[nH]c(=O)[n-]1 673328581 486772422 /nfs/dbraw/zinc/77/24/22/486772422.db2.gz MEAFJUUTSJUERV-WHFBIAKZSA-N -1 0 196.210 0.039 10 0 ACAERM C[C@H]1CC[C@H]1NC(=O)c1n[nH]c(=O)[n-]1 673328578 486772596 /nfs/dbraw/zinc/77/25/96/486772596.db2.gz MEAFJUUTSJUERV-CRCLSJGQSA-N -1 0 196.210 0.039 10 0 ACAERM C[C@@H]1CC[C@H]1NC(=O)c1n[nH]c(=O)[n-]1 673328579 486772654 /nfs/dbraw/zinc/77/26/54/486772654.db2.gz MEAFJUUTSJUERV-RFZPGFLSSA-N -1 0 196.210 0.039 10 0 ACAERM C[C@H](CCC(=O)[O-])NC(=O)C1CC1 69837481 486775489 /nfs/dbraw/zinc/77/54/89/486775489.db2.gz JPPXKESOJDFBBH-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM COCC(=O)N[C@H](C)CCC(=O)[O-] 69837611 486776551 /nfs/dbraw/zinc/77/65/51/486776551.db2.gz ARFGPAKSZSWYGD-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM CCC(=O)N[C@H](C)CCC(=O)[O-] 69837593 486776623 /nfs/dbraw/zinc/77/66/23/486776623.db2.gz FPJIGIIFXHTLLU-ZCFIWIBFSA-N -1 0 173.212 0.766 10 0 ACAERM CCC(=O)N[C@@H](C)CCC(=O)[O-] 69837592 486776639 /nfs/dbraw/zinc/77/66/39/486776639.db2.gz FPJIGIIFXHTLLU-LURJTMIESA-N -1 0 173.212 0.766 10 0 ACAERM COCC(=O)N[C@@H](C)CCC(=O)[O-] 69837610 486776779 /nfs/dbraw/zinc/77/67/79/486776779.db2.gz ARFGPAKSZSWYGD-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM CC(=O)N[C@@H](C)CCC(=O)[O-] 70534980 486783588 /nfs/dbraw/zinc/78/35/88/486783588.db2.gz KUZCDVWUWHNKNX-YFKPBYRVSA-N -1 0 159.185 0.376 10 0 ACAERM CC(=O)N[C@H](C)CCC(=O)[O-] 70534981 486784073 /nfs/dbraw/zinc/78/40/73/486784073.db2.gz KUZCDVWUWHNKNX-RXMQYKEDSA-N -1 0 159.185 0.376 10 0 ACAERM CC(C)CNC(=O)C(C)(C)C(=O)[O-] 77273627 486801870 /nfs/dbraw/zinc/80/18/70/486801870.db2.gz PTBPRWSRPTUYFW-UHFFFAOYSA-N -1 0 187.239 0.869 10 0 ACAERM O=C(Nc1cc[nH]n1)c1cc(=O)[nH][n-]1 82268985 486809820 /nfs/dbraw/zinc/80/98/20/486809820.db2.gz UNPJPTXPIRDPJB-UHFFFAOYSA-N -1 0 193.166 0.091 10 0 ACAERM NC(=O)c1ccc(/C=C\C(=O)[O-])cc1 83317781 486832913 /nfs/dbraw/zinc/83/29/13/486832913.db2.gz CEIVMXMPBABKGI-UTCJRWHESA-N -1 0 191.186 0.883 10 0 ACAERM CN(C)C(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C 82923437 486828161 /nfs/dbraw/zinc/82/81/61/486828161.db2.gz GTRDXLCJOWVMNQ-PHDIDXHHSA-N -1 0 185.223 0.431 10 0 ACAERM CCN(C)C(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 82923450 486828195 /nfs/dbraw/zinc/82/81/95/486828195.db2.gz HKGCNLLDSYTXGW-BQBZGAKWSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)NC(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C 82923517 486828154 /nfs/dbraw/zinc/82/81/54/486828154.db2.gz CVSLRYFBSDWJIR-RNFRBKRXSA-N -1 0 199.250 0.868 10 0 ACAERM CN(C)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C 82923439 486828273 /nfs/dbraw/zinc/82/82/73/486828273.db2.gz GTRDXLCJOWVMNQ-RITPCOANSA-N -1 0 185.223 0.431 10 0 ACAERM CC(C)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C 82923519 486828439 /nfs/dbraw/zinc/82/84/39/486828439.db2.gz CVSLRYFBSDWJIR-RQJHMYQMSA-N -1 0 199.250 0.868 10 0 ACAERM CN(C)C(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 82923438 486828536 /nfs/dbraw/zinc/82/85/36/486828536.db2.gz GTRDXLCJOWVMNQ-WDSKDSINSA-N -1 0 185.223 0.431 10 0 ACAERM CCN(C)C(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C 82923449 486828547 /nfs/dbraw/zinc/82/85/47/486828547.db2.gz HKGCNLLDSYTXGW-RNFRBKRXSA-N -1 0 199.250 0.822 10 0 ACAERM CC(C)NC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 82923518 486828630 /nfs/dbraw/zinc/82/86/30/486828630.db2.gz CVSLRYFBSDWJIR-BQBZGAKWSA-N -1 0 199.250 0.868 10 0 ACAERM CCN(C)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C 82923451 486828581 /nfs/dbraw/zinc/82/85/81/486828581.db2.gz HKGCNLLDSYTXGW-RQJHMYQMSA-N -1 0 199.250 0.822 10 0 ACAERM CN1CCCC[C@@H](CC(=O)[O-])C1=O 83276289 486832614 /nfs/dbraw/zinc/83/26/14/486832614.db2.gz DTUAKWNRCMHHLM-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM CN1CCCC[C@H](CC(=O)[O-])C1=O 83276288 486833254 /nfs/dbraw/zinc/83/32/54/486833254.db2.gz DTUAKWNRCMHHLM-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)N1CC(C(=O)[O-])C1 84407925 486861217 /nfs/dbraw/zinc/86/12/17/486861217.db2.gz KRDAITWTBCJZDQ-IYSWYEEDSA-N -1 0 198.222 0.121 10 0 ACAERM C[C@@H](CNC(=O)N(C)C)CC(=O)[O-] 87980767 486904629 /nfs/dbraw/zinc/90/46/29/486904629.db2.gz QOAYTYXXUAAKGZ-ZCFIWIBFSA-N -1 0 188.227 0.368 10 0 ACAERM COC(=O)CCC[P@@](=O)([O-])O 104391419 486918653 /nfs/dbraw/zinc/91/86/53/486918653.db2.gz XIXDNVXWIJHPPY-UHFFFAOYSA-N -1 0 182.112 0.117 10 0 in-vitro ACAERM Cc1cnc(N(C)CC(=O)[O-])s1 107172972 486920441 /nfs/dbraw/zinc/92/04/41/486920441.db2.gz MXKSCFSVCQLVOW-UHFFFAOYSA-N -1 0 186.236 0.972 10 0 ACAERM CCC(=O)N1[C@@H](C)CC[C@H]1C(=O)[O-] 143969566 486949903 /nfs/dbraw/zinc/94/99/03/486949903.db2.gz IJVIIZHRYUPXDM-BQBZGAKWSA-N -1 0 185.223 0.861 10 0 ACAERM CCc1cnc(C(=O)[O-])c(N)n1 146485048 486952232 /nfs/dbraw/zinc/95/22/32/486952232.db2.gz GMTCWNFENCETIU-UHFFFAOYSA-N -1 0 167.168 0.319 10 0 ACAERM O=C([O-])c1nc(Br)no1 146769552 486952965 /nfs/dbraw/zinc/95/29/65/486952965.db2.gz YJQSLFMEDMVODN-UHFFFAOYSA-N -1 0 192.956 0.530 10 0 ACAERM CC(C)[C@H](C)NC(=O)[C@@H](C)C(=O)[O-] 165386676 486991030 /nfs/dbraw/zinc/99/10/30/486991030.db2.gz DDWQBVVUPCIEMP-RQJHMYQMSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)[C@H](C)NC(=O)[C@H](C)C(=O)[O-] 165386934 486991141 /nfs/dbraw/zinc/99/11/41/486991141.db2.gz DDWQBVVUPCIEMP-BQBZGAKWSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)[C@@H](C)NC(=O)[C@@H](C)C(=O)[O-] 165386538 486991558 /nfs/dbraw/zinc/99/15/58/486991558.db2.gz DDWQBVVUPCIEMP-RNFRBKRXSA-N -1 0 187.239 0.868 10 0 ACAERM CC(C)[C@@H](C)NC(=O)[C@H](C)C(=O)[O-] 165386810 486991629 /nfs/dbraw/zinc/99/16/29/486991629.db2.gz DDWQBVVUPCIEMP-NKWVEPMBSA-N -1 0 187.239 0.868 10 0 ACAERM O=S(=O)([O-])c1ccccc1NO 199152024 487015150 /nfs/dbraw/zinc/01/51/50/487015150.db2.gz VYNAEYOPASCVMR-UHFFFAOYSA-N -1 0 189.192 0.734 10 0 ACAERM C/C=C\CNC(=O)N[C@H](C)C(=O)[O-] 210721121 487021273 /nfs/dbraw/zinc/02/12/73/487021273.db2.gz BBFZMEBIJNVSHO-KGJQDRRLSA-N -1 0 186.211 0.335 10 0 ACAERM C/C=C\CNC(=O)N[C@@H](C)C(=O)[O-] 210721087 487021444 /nfs/dbraw/zinc/02/14/44/487021444.db2.gz BBFZMEBIJNVSHO-SYDCGGLASA-N -1 0 186.211 0.335 10 0 ACAERM CN(CC1CC1)C(=O)C(C)(C)C(=O)[O-] 215181851 487025644 /nfs/dbraw/zinc/02/56/44/487025644.db2.gz GRNOWENTQNTJPC-UHFFFAOYSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)C(C)(C)C(=O)[O-] 215200896 487025767 /nfs/dbraw/zinc/02/57/67/487025767.db2.gz NMLXOMVNZZOOIQ-RITPCOANSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)C(C)(C)C(=O)[O-] 215200941 487025862 /nfs/dbraw/zinc/02/58/62/487025862.db2.gz NMLXOMVNZZOOIQ-WDSKDSINSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)(C(=O)[O-])C(=O)NCC1CC1 214604550 487025950 /nfs/dbraw/zinc/02/59/50/487025950.db2.gz WVUSQDUSWXTOBO-UHFFFAOYSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)N(C)C(=O)C(C)(C)C(=O)[O-] 214612777 487025967 /nfs/dbraw/zinc/02/59/67/487025967.db2.gz PBHLCRLOEJIJGM-UHFFFAOYSA-N -1 0 187.239 0.964 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)C(C)(C)C(=O)[O-] 215200987 487025985 /nfs/dbraw/zinc/02/59/85/487025985.db2.gz NMLXOMVNZZOOIQ-PHDIDXHHSA-N -1 0 185.223 0.622 10 0 ACAERM NC(=O)C1(C(=O)[O-])CCCCCC1 225904838 487045275 /nfs/dbraw/zinc/04/52/75/487045275.db2.gz GDOKNGAMSAPYAX-UHFFFAOYSA-N -1 0 185.223 0.897 10 0 ACAERM CCc1cc(=O)n(-c2cccnn2)[n-]1 232906788 487086884 /nfs/dbraw/zinc/08/68/84/487086884.db2.gz CEUSSPFGAJCEPP-UHFFFAOYSA-N -1 0 190.206 0.979 10 0 ACAERM CN(C)C(=O)C1CC(C(=O)[O-])C1 238297602 487109506 /nfs/dbraw/zinc/10/95/06/487109506.db2.gz RCEMUERXJKDUHB-UHFFFAOYSA-N -1 0 171.196 0.185 10 0 ACAERM CN(CC(=O)[O-])C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250433340 487113513 /nfs/dbraw/zinc/11/35/13/487113513.db2.gz RNVRTIPOYJXINB-RNLVFQAGSA-N -1 0 197.234 0.576 10 0 ACAERM O=C([O-])CCNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250654715 487114028 /nfs/dbraw/zinc/11/40/28/487114028.db2.gz NKSOSYCBMUXLRD-RNLVFQAGSA-N -1 0 197.234 0.623 10 0 ACAERM C[C@@H](NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1)C(=O)[O-] 250911734 487114334 /nfs/dbraw/zinc/11/43/34/487114334.db2.gz VHVMNNQTKKYODU-OOJXKGFFSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@H](NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1)C(=O)[O-] 250911732 487114449 /nfs/dbraw/zinc/11/44/49/487114449.db2.gz VHVMNNQTKKYODU-HSNKUXOKSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@H](NC(=O)[C@H]1CC12CC2)C(=O)[O-] 335372475 487230291 /nfs/dbraw/zinc/23/02/91/487230291.db2.gz MLSFDCHZAJXSSM-NTSWFWBYSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@H](NC(=O)[C@@H]1CC12CC2)C(=O)[O-] 335372478 487230301 /nfs/dbraw/zinc/23/03/01/487230301.db2.gz MLSFDCHZAJXSSM-WDSKDSINSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@H]1C[C@H]1C(=O)NC1(CC(=O)[O-])CC1 398260924 487283929 /nfs/dbraw/zinc/28/39/29/487283929.db2.gz DXAIXZCKFDEASU-NKWVEPMBSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)NC1(CC(=O)[O-])CC1 398260926 487284066 /nfs/dbraw/zinc/28/40/66/487284066.db2.gz DXAIXZCKFDEASU-RNFRBKRXSA-N -1 0 197.234 0.766 10 0 ACAERM CCCC(=O)NC1(CC(=O)[O-])CC1 398260951 487284092 /nfs/dbraw/zinc/28/40/92/487284092.db2.gz DXQZIFQYCRQLQB-UHFFFAOYSA-N -1 0 185.223 0.910 10 0 ACAERM O=C([O-])CC1(NC(=O)C2CCC2)CC1 398296035 487284145 /nfs/dbraw/zinc/28/41/45/487284145.db2.gz KPWMEVNGWYHJLC-UHFFFAOYSA-N -1 0 197.234 0.910 10 0 ACAERM CC(C)C(=O)NC1(CC(=O)[O-])CC1 398294414 487284226 /nfs/dbraw/zinc/28/42/26/487284226.db2.gz JTJOOMFBDARTLA-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)NC1(CC(=O)[O-])CC1 398260928 487284458 /nfs/dbraw/zinc/28/44/58/487284458.db2.gz DXAIXZCKFDEASU-RQJHMYQMSA-N -1 0 197.234 0.766 10 0 ACAERM CCC(=O)NC1(CC(=O)[O-])CC1 398424979 487285262 /nfs/dbraw/zinc/28/52/62/487285262.db2.gz QFCIXIOVCRAKCB-UHFFFAOYSA-N -1 0 171.196 0.520 10 0 ACAERM Cc1cc(=O)n(CC(C)(C)O)[n-]1 606250046 487302792 /nfs/dbraw/zinc/30/27/92/487302792.db2.gz AACSMVGVCWXBBF-UHFFFAOYSA-N -1 0 170.212 0.366 10 0 ACAERM Cc1[n-]n(-c2nccn2C)c(=O)c1C 606263593 487304171 /nfs/dbraw/zinc/30/41/71/487304171.db2.gz AZMRUZJGPCFPJJ-ZCFIWIBFSA-N -1 0 192.222 0.779 10 0 ACAERM Cc1cn(C)nc1[N-]S(C)(=O)=O 606262570 487304207 /nfs/dbraw/zinc/30/42/07/487304207.db2.gz FJQDSZXHKBXGAZ-UHFFFAOYSA-N -1 0 189.240 0.100 10 0 ACAERM Cc1[n-]n(-c2nccn2C)c(=O)c1C 606263592 487304267 /nfs/dbraw/zinc/30/42/67/487304267.db2.gz AZMRUZJGPCFPJJ-LURJTMIESA-N -1 0 192.222 0.779 10 0 ACAERM CCc1cc(=O)n(-c2nccn2C)[n-]1 606263599 487304277 /nfs/dbraw/zinc/30/42/77/487304277.db2.gz BZYNLDOGHPELCG-UHFFFAOYSA-N -1 0 192.222 0.923 10 0 ACAERM CCC(=O)N1CC2CC1(C(=O)[O-])C2 642866538 487310672 /nfs/dbraw/zinc/31/06/72/487310672.db2.gz NRLDRVIHQVKFPX-UHFFFAOYSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])CNc1nc(C2CCC2)no1 668118406 487360227 /nfs/dbraw/zinc/36/02/27/487360227.db2.gz KWRDQRVSHPGTOD-UHFFFAOYSA-N -1 0 197.194 0.834 10 0 ACAERM O=C([O-])C1CN(c2ccc(F)cn2)C1 668174498 487360887 /nfs/dbraw/zinc/36/08/87/487360887.db2.gz GJUDUQNFQZXCIB-UHFFFAOYSA-N -1 0 196.181 0.742 10 0 ACAERM O=C([O-])C1CN(c2ncccc2F)C1 668174517 487360919 /nfs/dbraw/zinc/36/09/19/487360919.db2.gz OQFBWHHBRSIYOF-UHFFFAOYSA-N -1 0 196.181 0.742 10 0 ACAERM Cc1cccc(N2CC(C(=O)[O-])C2)n1 668175490 487361091 /nfs/dbraw/zinc/36/10/91/487361091.db2.gz HDLHUCZLFMPSFA-UHFFFAOYSA-N -1 0 192.218 0.911 10 0 ACAERM O[C@@H]1CCC[C@@H](CNc2nnn[n-]2)C1 693729753 1441426090 /nfs/dbraw/zinc/42/60/90/1441426090.db2.gz KSYOYFBUPCDDEV-RNFRBKRXSA-N -1 0 197.242 0.163 10 0 ACAERM C[C@H](Nc1nnn[n-]1)[C@H]1CCCOC1 693682641 1441482242 /nfs/dbraw/zinc/48/22/42/1441482242.db2.gz FTBAPSLNSYRPCT-BQBZGAKWSA-N -1 0 197.242 0.427 10 0 ACAERM C[C@@]1([C@H]([NH3+])c2nnn[n-]2)CCCCO1 953071626 1441503015 /nfs/dbraw/zinc/50/30/15/1441503015.db2.gz DSNWHTRVUMMGGQ-SVRRBLITSA-N -1 0 197.242 0.159 10 0 ACAERM Cc1coc(CNCc2nn[n-]n2)c1 718083942 1441514407 /nfs/dbraw/zinc/51/44/07/1441514407.db2.gz NIUKEVMTSVJGSJ-UHFFFAOYSA-N -1 0 193.210 0.391 10 0 ACAERM CSC1(CNc2nnn[n-]2)CCC1 693679462 1441516968 /nfs/dbraw/zinc/51/69/68/1441516968.db2.gz DLVHZECYAYKZHQ-UHFFFAOYSA-N -1 0 199.283 0.897 10 0 ACAERM CC[C@H](C)CCNC(=O)c1nn[n-]n1 710224680 1441519337 /nfs/dbraw/zinc/51/93/37/1441519337.db2.gz AKFMGJHHRYBLAL-LURJTMIESA-N -1 0 197.242 0.366 10 0 ACAERM C1CC1CC1CN(c2nnn[n-]2)C1 699651507 1441529143 /nfs/dbraw/zinc/52/91/43/1441529143.db2.gz QZSYXFLJUWHCKD-UHFFFAOYSA-N -1 0 179.227 0.436 10 0 ACAERM CCC(C)(C)N(C)c1nnn[n-]1 693684688 1441582721 /nfs/dbraw/zinc/58/27/21/1441582721.db2.gz OWNRQBPFEXJRRC-UHFFFAOYSA-N -1 0 169.232 0.825 10 0 ACAERM CC(C)[C@H](C)CN(C)c1nnn[n-]1 693727050 1441600936 /nfs/dbraw/zinc/60/09/36/1441600936.db2.gz AZQWARKKDXWLFU-SSDOTTSWSA-N -1 0 183.259 0.928 10 0 ACAERM C1C[C@@H]2O[C@@H](Cc3nn[n-]n3)C[C@H]2C1 720837059 1441618738 /nfs/dbraw/zinc/61/87/38/1441618738.db2.gz VQVCPNRPICYNLG-PRJMDXOYSA-N -1 0 194.238 0.700 10 0 ACAERM C[C@H](c1ccco1)N(C)c1nnn[n-]1 706377121 1441630129 /nfs/dbraw/zinc/63/01/29/1441630129.db2.gz LXUHKHMQGUYSJC-ZCFIWIBFSA-N -1 0 193.210 0.990 10 0 ACAERM CC[C@@H](O)CCCNc1nnn[n-]1 693701281 1441682893 /nfs/dbraw/zinc/68/28/93/1441682893.db2.gz YQASQYJFTYKPGW-ZCFIWIBFSA-N -1 0 185.231 0.163 10 0 ACAERM CC[C@H](CCO)CNc1nnn[n-]1 693676619 1441692664 /nfs/dbraw/zinc/69/26/64/1441692664.db2.gz GXMSSFSVCJBQQV-ZCFIWIBFSA-N -1 0 185.231 0.020 10 0 ACAERM CN(CCCC1CC1)c1nnn[n-]1 693678716 1441722082 /nfs/dbraw/zinc/72/20/82/1441722082.db2.gz XSTGUDQUAYKRJK-UHFFFAOYSA-N -1 0 181.243 0.826 10 0 ACAERM CN(C[C@@]12CCC[C@@H]1C2)c1nnn[n-]1 693657853 1441733638 /nfs/dbraw/zinc/73/36/38/1441733638.db2.gz FFTIZSDODKMIRF-APPZFPTMSA-N -1 0 193.254 0.826 10 0 ACAERM CO[C@]1(C)CCCN(c2nnn[n-]2)C1 693709641 1441735741 /nfs/dbraw/zinc/73/57/41/1441735741.db2.gz GZRQLJKWDNYBOO-MRVPVSSYSA-N -1 0 197.242 0.205 10 0 ACAERM OC[C@@H]1CCC[C@H](Nc2nnn[n-]2)C1 693696907 1441741700 /nfs/dbraw/zinc/74/17/00/1441741700.db2.gz UUPXXPHEFVCENO-RQJHMYQMSA-N -1 0 197.242 0.163 10 0 ACAERM CCC=C(F)C(=O)NCc1nn[n-]n1 865709237 1441746799 /nfs/dbraw/zinc/74/67/99/1441746799.db2.gz QGGQYTIAAJSZMM-HYXAFXHYSA-N -1 0 199.189 0.079 10 0 ACAERM CCCN(CCC)c1nnn[n-]1 140149348 1441770923 /nfs/dbraw/zinc/77/09/23/1441770923.db2.gz RNAFINOPGUMEKD-UHFFFAOYSA-N -1 0 169.232 0.826 10 0 ACAERM CC[C@@H]1C[C@H]1Cc1nn[n-]n1 723131743 1441780568 /nfs/dbraw/zinc/78/05/68/1441780568.db2.gz QUVQUQUZUXTNTF-RITPCOANSA-N -1 0 152.201 0.788 10 0 ACAERM CC(C)(C)[C@H](CCO)Nc1nnn[n-]1 693718488 1441783743 /nfs/dbraw/zinc/78/37/43/1441783743.db2.gz YBXOMZRFMIJPAV-LURJTMIESA-N -1 0 199.258 0.409 10 0 ACAERM CC[C@@H]1C[C@@H]1C(=O)Nc1nn[n-]n1 709948570 1441795609 /nfs/dbraw/zinc/79/56/09/1441795609.db2.gz GBRNGTNQHKPLRY-UHNVWZDZSA-N -1 0 181.199 0.184 10 0 ACAERM CSC[C@H]1CCN(c2nnn[n-]2)C1 706376590 1441815528 /nfs/dbraw/zinc/81/55/28/1441815528.db2.gz JTZAYVGQXBMFAI-LURJTMIESA-N -1 0 199.283 0.389 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H]1C[C@H]1CNc1nnn[n-]1 716992645 1441829273 /nfs/dbraw/zinc/82/92/73/1441829273.db2.gz FNVBQBBJIRLHNP-KVPKETBZSA-N -1 0 193.254 0.904 10 0 ACAERM Cc1ncc(C=O)c(C(=O)[O-])n1 757120628 582457376 /nfs/dbraw/zinc/45/73/76/582457376.db2.gz BVYHVGAPGPYWET-UHFFFAOYSA-N -1 0 166.136 0.296 10 0 ACAERM Cc1ccn2nc(N)nc2c1C(=O)[O-] 757126700 582458563 /nfs/dbraw/zinc/45/85/63/582458563.db2.gz AUSVUKNUQXELPW-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM O=Cc1c(C(=O)[O-])nnn1C1CC1 757136084 582459947 /nfs/dbraw/zinc/45/99/47/582459947.db2.gz BYAWLZSOHIPASK-UHFFFAOYSA-N -1 0 181.151 0.124 10 0 ACAERM CC(C)Cn1nnc(C(=O)[O-])c1C=O 757136814 582460038 /nfs/dbraw/zinc/46/00/38/582460038.db2.gz HDNCVONATBLPKG-UHFFFAOYSA-N -1 0 197.194 0.445 10 0 ACAERM CCCn1nnc(C(=O)[O-])c1C=O 757135977 582460042 /nfs/dbraw/zinc/46/00/42/582460042.db2.gz ANXHHTVCWBQJSF-UHFFFAOYSA-N -1 0 183.167 0.199 10 0 ACAERM O=Cc1c(C(=O)[O-])nc2n1CCC2 757136009 582460233 /nfs/dbraw/zinc/46/02/33/582460233.db2.gz BBDZWNFAGUGHAU-UHFFFAOYSA-N -1 0 180.163 0.340 10 0 ACAERM C[C@@H]1Cc2c[nH]nc2C[C@@H]1C(=O)[O-] 757138440 582460716 /nfs/dbraw/zinc/46/07/16/582460716.db2.gz WDRXKECQLMSAGH-VDTYLAMSSA-N -1 0 180.207 0.845 10 0 ACAERM CC(C)n1nnc(C(=O)[O-])c1C=O 757138404 582460370 /nfs/dbraw/zinc/46/03/70/582460370.db2.gz VTEYIVSOUFIZLD-UHFFFAOYSA-N -1 0 183.167 0.370 10 0 ACAERM CCc1nc(C(=O)[O-])c(C=O)[nH]1 757138534 582460432 /nfs/dbraw/zinc/46/04/32/582460432.db2.gz XIUGINUPDOWCPE-UHFFFAOYSA-N -1 0 168.152 0.483 10 0 ACAERM C[C@H]1Cc2c[nH]nc2C[C@H]1C(=O)[O-] 757138429 582460627 /nfs/dbraw/zinc/46/06/27/582460627.db2.gz WDRXKECQLMSAGH-CAHLUQPWSA-N -1 0 180.207 0.845 10 0 ACAERM C[C@@H]1Cc2c[nH]nc2C[C@H]1C(=O)[O-] 757138435 582460747 /nfs/dbraw/zinc/46/07/47/582460747.db2.gz WDRXKECQLMSAGH-IYSWYEEDSA-N -1 0 180.207 0.845 10 0 ACAERM Cn1nnc(C(=O)[O-])c1-c1ccoc1 757138309 582460678 /nfs/dbraw/zinc/46/06/78/582460678.db2.gz SSASXTUFNLCNPM-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM C[C@H]1Cc2c[nH]nc2C[C@@H]1C(=O)[O-] 757138431 582460831 /nfs/dbraw/zinc/46/08/31/582460831.db2.gz WDRXKECQLMSAGH-FSPLSTOPSA-N -1 0 180.207 0.845 10 0 ACAERM O=C([O-])[C@@H]1N[C@@H](c2ccco2)CCO1 757147678 582465191 /nfs/dbraw/zinc/46/51/91/582465191.db2.gz MNNZTLNYKIFPJH-HTRCEHHLSA-N -1 0 197.190 0.741 10 0 ACAERM CC(C)(C)OC(=O)C[C@@H](O)C(=O)[O-] 201732921 582465249 /nfs/dbraw/zinc/46/52/49/582465249.db2.gz ZNNDGDKLQUKDGI-RXMQYKEDSA-N -1 0 190.195 0.164 10 0 ACAERM O=C([O-])[C@@H]1N[C@H](c2ccco2)CCO1 757147694 582465327 /nfs/dbraw/zinc/46/53/27/582465327.db2.gz MNNZTLNYKIFPJH-POYBYMJQSA-N -1 0 197.190 0.741 10 0 ACAERM O=C([O-])[C@H]1N[C@H](c2ccco2)CCO1 757147704 582465385 /nfs/dbraw/zinc/46/53/85/582465385.db2.gz MNNZTLNYKIFPJH-XPUUQOCRSA-N -1 0 197.190 0.741 10 0 ACAERM O=C([O-])[C@H]1N[C@@H](c2ccco2)CCO1 757147701 582465420 /nfs/dbraw/zinc/46/54/20/582465420.db2.gz MNNZTLNYKIFPJH-SVRRBLITSA-N -1 0 197.190 0.741 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])CC1CCC1 757150925 582466179 /nfs/dbraw/zinc/46/61/79/582466179.db2.gz KWQXUTREGZZCDA-MRVPVSSYSA-N -1 0 185.223 0.766 10 0 ACAERM O=CN[C@H](CC(=O)[O-])CC1CCC1 757150926 582466184 /nfs/dbraw/zinc/46/61/84/582466184.db2.gz KWQXUTREGZZCDA-QMMMGPOBSA-N -1 0 185.223 0.766 10 0 ACAERM Nc1cc(=O)[n-]n1-c1ccc(O)cc1 757170879 582469940 /nfs/dbraw/zinc/46/99/40/582469940.db2.gz KRLYPVOIQFVCBJ-UHFFFAOYSA-N -1 0 191.190 0.866 10 0 ACAERM O=C([O-])c1n[nH]c(C(F)F)n1 757166856 582470066 /nfs/dbraw/zinc/47/00/66/582470066.db2.gz ZWTYVSSJKXLAOZ-UHFFFAOYSA-N -1 0 163.083 0.441 10 0 ACAERM CCc1c[nH]c(N)c1C(=O)[O-] 757170739 582470224 /nfs/dbraw/zinc/47/02/24/582470224.db2.gz JRNYBWKWPSCDPM-UHFFFAOYSA-N -1 0 154.169 0.858 10 0 ACAERM FC1(F)C[C@@H]1CCc1nn[n-]n1 691168408 1441857085 /nfs/dbraw/zinc/85/70/85/1441857085.db2.gz TZDAVBDKGTULDD-BYPYZUCNSA-N -1 0 174.154 0.788 10 0 ACAERM O=C([O-])c1c[nH]nc1-c1c[nH]cn1 757170743 582470524 /nfs/dbraw/zinc/47/05/24/582470524.db2.gz JSYIZXCVDRITEA-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM CSC[C@@](C)(O)[C@H](C)C(=O)[O-] 757171067 582470584 /nfs/dbraw/zinc/47/05/84/582470584.db2.gz OATYLYKUPFPCHL-IYSWYEEDSA-N -1 0 178.253 0.821 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](O)CC1CC1 757171759 582470629 /nfs/dbraw/zinc/47/06/29/582470629.db2.gz WPRRQEDYUOYTBQ-VDTYLAMSSA-N -1 0 158.197 0.868 10 0 ACAERM CSC[C@@](C)(O)CCC(=O)[O-] 757171847 582470652 /nfs/dbraw/zinc/47/06/52/582470652.db2.gz YECXVQUFEABRME-ZETCQYMHSA-N -1 0 178.253 0.965 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H](O)CC1CC1 757171758 582470690 /nfs/dbraw/zinc/47/06/90/582470690.db2.gz WPRRQEDYUOYTBQ-IYSWYEEDSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](O)CC1CC1 757171757 582470750 /nfs/dbraw/zinc/47/07/50/582470750.db2.gz WPRRQEDYUOYTBQ-FSPLSTOPSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])c1c[nH]nc1-c1ncc[nH]1 757171295 582470764 /nfs/dbraw/zinc/47/07/64/582470764.db2.gz RGTGFEBYSUBYSW-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM CSC[C@](C)(O)[C@H](C)C(=O)[O-] 757171068 582470775 /nfs/dbraw/zinc/47/07/75/582470775.db2.gz OATYLYKUPFPCHL-VDTYLAMSSA-N -1 0 178.253 0.821 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](O)CC1CC1 757171756 582470806 /nfs/dbraw/zinc/47/08/06/582470806.db2.gz WPRRQEDYUOYTBQ-CAHLUQPWSA-N -1 0 158.197 0.868 10 0 ACAERM CSC[C@](C)(O)CCC(=O)[O-] 757171845 582470847 /nfs/dbraw/zinc/47/08/47/582470847.db2.gz YECXVQUFEABRME-SSDOTTSWSA-N -1 0 178.253 0.965 10 0 ACAERM CSC[C@](C)(O)[C@@H](C)C(=O)[O-] 757171066 582470888 /nfs/dbraw/zinc/47/08/88/582470888.db2.gz OATYLYKUPFPCHL-FSPLSTOPSA-N -1 0 178.253 0.821 10 0 ACAERM Cn1cncc1-c1n[nH]cc1C(=O)[O-] 757171098 582470970 /nfs/dbraw/zinc/47/09/70/582470970.db2.gz PYNBQULWSLKBQI-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM CSC[C@@](C)(O)[C@@H](C)C(=O)[O-] 757171065 582470985 /nfs/dbraw/zinc/47/09/85/582470985.db2.gz OATYLYKUPFPCHL-CAHLUQPWSA-N -1 0 178.253 0.821 10 0 ACAERM Nc1cc2c(C(=O)[O-])cccn2n1 757169460 582471035 /nfs/dbraw/zinc/47/10/35/582471035.db2.gz LFZAYWHNSOKIRP-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM O=C([O-])c1c[nH]nc1-c1ncccn1 757171084 582471057 /nfs/dbraw/zinc/47/10/57/582471057.db2.gz PCQAYVLXLPAZTC-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])C[C@H](O)CC1CC1 757172528 582471387 /nfs/dbraw/zinc/47/13/87/582471387.db2.gz NVKJBDLGBWNSDO-ZCFIWIBFSA-N -1 0 144.170 0.622 10 0 ACAERM O=C([O-])C[C@@]1(O)CC[C@@H]2C[C@@H]21 757171920 582471514 /nfs/dbraw/zinc/47/15/14/582471514.db2.gz ZUHNUBNDCWWDEN-CHKWXVPMSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C[C@@H](O)CC1CC1 757172525 582471572 /nfs/dbraw/zinc/47/15/72/582471572.db2.gz NVKJBDLGBWNSDO-LURJTMIESA-N -1 0 144.170 0.622 10 0 ACAERM O=C([O-])CCc1cnn2ccncc12 757192061 582471986 /nfs/dbraw/zinc/47/19/86/582471986.db2.gz GYJLRTRFFYZSCS-UHFFFAOYSA-N -1 0 191.190 0.747 10 0 ACAERM Cc1cnc(/C=C/C(=O)[O-])cn1 757191487 582472010 /nfs/dbraw/zinc/47/20/10/582472010.db2.gz CFKIGWTYDDQIQP-NSCUHMNNSA-N -1 0 164.164 0.883 10 0 ACAERM Cc1ccc(/C=C/C(=O)[O-])nn1 757191437 582472013 /nfs/dbraw/zinc/47/20/13/582472013.db2.gz BHZPURDVIYOQRI-SNAWJCMRSA-N -1 0 164.164 0.883 10 0 ACAERM COc1cc(CCC(=O)[O-])nn1C 757192279 582472055 /nfs/dbraw/zinc/47/20/55/582472055.db2.gz JUQCSQKTGZKXSN-UHFFFAOYSA-N -1 0 184.195 0.446 10 0 ACAERM CCOCCCCNc1nnn[n-]1 693691262 1441862829 /nfs/dbraw/zinc/86/28/29/1441862829.db2.gz GPXXPRWQOOTJJS-UHFFFAOYSA-N -1 0 185.231 0.428 10 0 ACAERM CCC(=O)C=C([O-])c1cnn(C)c1 44495697 582481585 /nfs/dbraw/zinc/48/15/85/582481585.db2.gz NBIWIURARICCFK-UHFFFAOYSA-N -1 0 180.207 0.972 10 0 ACAERM CCOCc1nc(C(=O)[O-])cc(=O)[nH]1 393670238 582483664 /nfs/dbraw/zinc/48/36/64/582483664.db2.gz FMZJGVVCXMMLLE-UHFFFAOYSA-N -1 0 198.178 0.417 10 0 ACAERM CC(C)(O)CSc1n[nH]c(=O)[n-]1 307709455 582488580 /nfs/dbraw/zinc/48/85/80/582488580.db2.gz MIOPZDSMIGISBB-UHFFFAOYSA-N -1 0 189.240 0.373 10 0 ACAERM C[C@@H](CCO)CCNc1nnn[n-]1 693666908 1441877568 /nfs/dbraw/zinc/87/75/68/1441877568.db2.gz XXZXCEQJJNAODB-ZCFIWIBFSA-N -1 0 185.231 0.020 10 0 ACAERM Nc1cn(CC2CC2)nc1C(=O)[O-] 229712891 582494825 /nfs/dbraw/zinc/49/48/25/582494825.db2.gz VOVMSKPWXKXRDK-UHFFFAOYSA-N -1 0 181.195 0.574 10 0 ACAERM Cc1nn(CCC(=O)[O-])cc1N 704875213 582496097 /nfs/dbraw/zinc/49/60/97/582496097.db2.gz RUNWTZWCDMKYIJ-UHFFFAOYSA-N -1 0 169.184 0.248 10 0 ACAERM CCCC(C)=CC(=O)Nc1nn[n-]n1 736151383 1441885878 /nfs/dbraw/zinc/88/58/78/1441885878.db2.gz ANGLKGSHIKMWSL-WAYWQWQTSA-N -1 0 195.226 0.885 10 0 ACAERM COCC(=O)C=C([O-])c1ccncn1 395880133 582500813 /nfs/dbraw/zinc/50/08/13/582500813.db2.gz IHMPLLDAVVPRBW-UHFFFAOYSA-N -1 0 194.190 0.265 10 0 ACAERM CNC(=O)C1=C(C(=O)[O-])CCCC1 202719445 582502214 /nfs/dbraw/zinc/50/22/14/582502214.db2.gz HXGLTNPHQDDNFP-UHFFFAOYSA-N -1 0 183.207 0.688 10 0 ACAERM CO[C@H](Cc1nn[n-]n1)C1CC1 400314447 1441891532 /nfs/dbraw/zinc/89/15/32/1441891532.db2.gz VULJGFCOYRNRKO-ZCFIWIBFSA-N -1 0 168.200 0.167 10 0 ACAERM CCO[N-]C(=O)C(C)(C)OC 224048085 582507200 /nfs/dbraw/zinc/50/72/00/582507200.db2.gz QQFOCMBFUQLFSL-UHFFFAOYSA-N -1 0 161.201 0.479 10 0 ACAERM CO[N-]C(=O)C(C)(C)OC 224036835 582507206 /nfs/dbraw/zinc/50/72/06/582507206.db2.gz RSDPTHWRBBAJEM-UHFFFAOYSA-N -1 0 147.174 0.089 10 0 ACAERM CC1(CNC(=O)C(=O)[O-])CCC1 231459776 582523656 /nfs/dbraw/zinc/52/36/56/582523656.db2.gz RNUJRRDQGUAPRE-UHFFFAOYSA-N -1 0 171.196 0.377 10 0 ACAERM C[C@H](CC(=O)[O-])NCC(F)F 147596288 582526433 /nfs/dbraw/zinc/52/64/33/582526433.db2.gz CSSKHXLDPXDSIO-SCSAIBSYSA-N -1 0 167.155 0.704 10 0 ACAERM C1CC1[C@H]1C[C@H]1CNc1nnn[n-]1 698395032 1441914102 /nfs/dbraw/zinc/91/41/02/1441914102.db2.gz CYTHAYZUWVTSBX-NKWVEPMBSA-N -1 0 179.227 0.658 10 0 ACAERM COC(=O)[C@@H]1CCN(C(=O)[O-])C1 147930617 582533485 /nfs/dbraw/zinc/53/34/85/582533485.db2.gz ICSNXDNVDVKDRV-RXMQYKEDSA-N -1 0 173.168 0.159 10 0 ACAERM COC[C@@H](Nc1nnn[n-]1)C1CC1 693666889 1441921081 /nfs/dbraw/zinc/92/10/81/1441921081.db2.gz XCNVFUXGFMIVJD-ZCFIWIBFSA-N -1 0 183.215 0.037 10 0 ACAERM C[C@H](CCN=C=O)C(=O)[O-] 143978817 582540520 /nfs/dbraw/zinc/54/05/20/582540520.db2.gz KUEHOZFERFTGRH-RXMQYKEDSA-N -1 0 143.142 0.433 10 0 ACAERM CCC(=O)NC1CC(C(=O)[O-])C1 144320837 582540779 /nfs/dbraw/zinc/54/07/79/582540779.db2.gz REWNQHACYXMNIE-UHFFFAOYSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@H](CCN=C=O)C(=O)[O-] 143978584 582540808 /nfs/dbraw/zinc/54/08/08/582540808.db2.gz KUEHOZFERFTGRH-YFKPBYRVSA-N -1 0 143.142 0.433 10 0 ACAERM O=C([O-])NCCc1cccnc1 144930242 582541330 /nfs/dbraw/zinc/54/13/30/582541330.db2.gz AIXQXPMPCOBWMO-UHFFFAOYSA-N -1 0 166.180 0.892 10 0 ACAERM CN(C(=O)[O-])C1CCOCC1 203723493 582546352 /nfs/dbraw/zinc/54/63/52/582546352.db2.gz JLKFAZWYTHJSBR-UHFFFAOYSA-N -1 0 159.185 0.775 10 0 ACAERM C[C@H]1CO[C@H](C(=O)[N-]OCC2CC2)C1 897841559 582549368 /nfs/dbraw/zinc/54/93/68/582549368.db2.gz RJXQTHVTIQQLOI-APPZFPTMSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H]1CO[C@@H](C(=O)[N-]OCC2CC2)C1 897841562 582549427 /nfs/dbraw/zinc/54/94/27/582549427.db2.gz RJXQTHVTIQQLOI-IONNQARKSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H]1CO[C@@H](C(=O)[N-]OCC2CC2)C1 897841563 582549914 /nfs/dbraw/zinc/54/99/14/582549914.db2.gz RJXQTHVTIQQLOI-VXNVDRBHSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H]1CO[C@H](C(=O)[N-]OCC2CC2)C1 897841561 582549954 /nfs/dbraw/zinc/54/99/54/582549954.db2.gz RJXQTHVTIQQLOI-CBAPKCEASA-N -1 0 199.250 0.869 10 0 ACAERM CO[N-]C(=O)C(=O)c1ccc(F)cc1 730108812 582552690 /nfs/dbraw/zinc/55/26/90/582552690.db2.gz ADEBWHMGAKHWBT-UHFFFAOYSA-N -1 0 197.165 0.686 10 0 ACAERM O=C(Nc1nn[n-]n1)C1(CCF)CC1 685620404 1441937749 /nfs/dbraw/zinc/93/77/49/1441937749.db2.gz GYJAOZBMOMGKRT-UHFFFAOYSA-N -1 0 199.189 0.278 10 0 ACAERM Cc1cc([C@@H](N)c2nn[n-]n2)sn1 404465458 1441940418 /nfs/dbraw/zinc/94/04/18/1441940418.db2.gz VNQDMKMISUGGOA-RXMQYKEDSA-N -1 0 196.239 0.013 10 0 ACAERM Cc1cc(Cc2nnn[n-]2)c(C)nn1 720566789 1441945094 /nfs/dbraw/zinc/94/50/94/1441945094.db2.gz KVFPJWCRNAWUGO-UHFFFAOYSA-N -1 0 190.210 0.197 10 0 ACAERM CCCN(c1nnn[n-]1)C1CC1 693691849 1441945272 /nfs/dbraw/zinc/94/52/72/1441945272.db2.gz MMBFYFFQHKUCSO-UHFFFAOYSA-N -1 0 167.216 0.579 10 0 ACAERM c1ccc([N-]c2nn[nH]n2)nc1 196091523 1441945288 /nfs/dbraw/zinc/94/52/88/1441945288.db2.gz RSQZHCWTEOPIDE-UHFFFAOYSA-N -1 0 162.156 0.338 10 0 ACAERM CCC/C=C\[C@@H](O)C(=O)[N-]OC 900102274 582569502 /nfs/dbraw/zinc/56/95/02/582569502.db2.gz RHLNNQANEWBWAB-KXTMECRCSA-N -1 0 173.212 0.381 10 0 ACAERM CO[N-]C(=O)CC(F)(F)C(F)F 900103595 582569576 /nfs/dbraw/zinc/56/95/76/582569576.db2.gz DWFHGHUJLJSPTM-UHFFFAOYSA-N -1 0 189.108 0.955 10 0 ACAERM CCC(C)(C)C(=O)C(=O)[N-]OC 900103791 582569605 /nfs/dbraw/zinc/56/96/05/582569605.db2.gz HWAMUTYRISRAOT-UHFFFAOYSA-N -1 0 173.212 0.669 10 0 ACAERM CCC/C=C\[C@H](O)C(=O)[N-]OC 900102275 582570049 /nfs/dbraw/zinc/57/00/49/582570049.db2.gz RHLNNQANEWBWAB-RBSILHGTSA-N -1 0 173.212 0.381 10 0 ACAERM CCC/C=C/[C@@H](O)C(=O)[N-]OC 900102276 582570056 /nfs/dbraw/zinc/57/00/56/582570056.db2.gz RHLNNQANEWBWAB-WEWAHIQMSA-N -1 0 173.212 0.381 10 0 ACAERM CCC/C=C/[C@H](O)C(=O)[N-]OC 900102277 582570086 /nfs/dbraw/zinc/57/00/86/582570086.db2.gz RHLNNQANEWBWAB-XPPMVYLVSA-N -1 0 173.212 0.381 10 0 ACAERM COCC(C)(C)Nc1nnn[n-]1 693744422 1441957216 /nfs/dbraw/zinc/95/72/16/1441957216.db2.gz HAANDPVGSAXFSL-UHFFFAOYSA-N -1 0 171.204 0.037 10 0 ACAERM Cc1cncnc1N1CC(C(=O)[O-])C1 900962688 582578315 /nfs/dbraw/zinc/57/83/15/582578315.db2.gz UCCLQABAWNDCAA-UHFFFAOYSA-N -1 0 193.206 0.306 10 0 ACAERM O=C(CCF)NOCc1cccnc1 901163222 582579952 /nfs/dbraw/zinc/57/99/52/582579952.db2.gz RXTGDNNAGWUZHJ-UHFFFAOYSA-N -1 0 198.197 0.989 10 0 ACAERM C/C=C/[C@@H](O)C(=O)[N-]OC1CCCC1 901331577 582584264 /nfs/dbraw/zinc/58/42/64/582584264.db2.gz XXHOYBLVRIXPAB-OSOUNJMWSA-N -1 0 199.250 0.914 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[N-]OC1CCCC1 901331574 582584266 /nfs/dbraw/zinc/58/42/66/582584266.db2.gz XXHOYBLVRIXPAB-JHYPKJRRSA-N -1 0 199.250 0.914 10 0 ACAERM COc1n[nH]c(NC(=O)CCF)n1 901286814 582584327 /nfs/dbraw/zinc/58/43/27/582584327.db2.gz KRLKUTCFZWPDEX-UHFFFAOYSA-N -1 0 188.162 0.111 10 0 ACAERM C/C=C\[C@H](O)C(=O)[N-]OC1CCCC1 901331573 582584509 /nfs/dbraw/zinc/58/45/09/582584509.db2.gz XXHOYBLVRIXPAB-ANTNXHBISA-N -1 0 199.250 0.914 10 0 ACAERM C/C=C/[C@H](O)C(=O)[N-]OC1CCCC1 901331576 582584521 /nfs/dbraw/zinc/58/45/21/582584521.db2.gz XXHOYBLVRIXPAB-MAHOQKISSA-N -1 0 199.250 0.914 10 0 ACAERM CC/C=C(\F)C(=O)N(C)CC(=O)[O-] 901420021 582585643 /nfs/dbraw/zinc/58/56/43/582585643.db2.gz JGBOLELEHNLDNB-XQRVVYSFSA-N -1 0 189.186 0.793 10 0 ACAERM CC/C=C(/F)C(=O)N(C)CC(=O)[O-] 901420020 582585879 /nfs/dbraw/zinc/58/58/79/582585879.db2.gz JGBOLELEHNLDNB-GQCTYLIASA-N -1 0 189.186 0.793 10 0 ACAERM O=C([O-])CNC(=O)C1(C2CC2)CCC1 901431857 582586010 /nfs/dbraw/zinc/58/60/10/582586010.db2.gz QXSFWBPLBNWFNU-UHFFFAOYSA-N -1 0 197.234 0.768 10 0 ACAERM CCN(CC)C(=O)[C@]1(C(=O)[O-])C[C@H]1C 901584557 582588261 /nfs/dbraw/zinc/58/82/61/582588261.db2.gz KNNSXZFIFIXSMG-XCBNKYQSSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)CNC(=O)[C@]1(C(=O)[O-])C[C@H]1C 901748499 582591906 /nfs/dbraw/zinc/59/19/06/582591906.db2.gz NOPNDSXQRKFEGE-XCBNKYQSSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 901874024 582592356 /nfs/dbraw/zinc/59/23/56/582592356.db2.gz MLFQKMFJGPJNPP-OSMVPFSASA-N -1 0 197.234 0.622 10 0 ACAERM C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)NCC1CC1 901870372 582592400 /nfs/dbraw/zinc/59/24/00/582592400.db2.gz AQEHNIYPPLFHCN-LDWIPMOCSA-N -1 0 197.234 0.623 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 901874023 582592713 /nfs/dbraw/zinc/59/27/13/582592713.db2.gz MLFQKMFJGPJNPP-LXGUWJNJSA-N -1 0 197.234 0.622 10 0 ACAERM C/C=C\CNC(=O)[C@H](C(=O)[O-])C1CC1 902198730 582593841 /nfs/dbraw/zinc/59/38/41/582593841.db2.gz YUZBTCMRZGMGOO-YAJNLLPGSA-N -1 0 197.234 0.790 10 0 ACAERM C/C=C/CNC(=O)[C@]1(C(=O)[O-])C[C@H]1C 902196179 582593880 /nfs/dbraw/zinc/59/38/80/582593880.db2.gz RLGPUJKWBMPIAW-GQSNRODASA-N -1 0 197.234 0.790 10 0 ACAERM C/C=C\CNC(=O)[C@@H](C(=O)[O-])C1CC1 902198727 582594102 /nfs/dbraw/zinc/59/41/02/582594102.db2.gz YUZBTCMRZGMGOO-KZUAUGPASA-N -1 0 197.234 0.790 10 0 ACAERM C/C=C/CNC(=O)[C@@H](C(=O)[O-])C1CC1 902198728 582594281 /nfs/dbraw/zinc/59/42/81/582594281.db2.gz YUZBTCMRZGMGOO-SGJFDWMWSA-N -1 0 197.234 0.790 10 0 ACAERM C/C=C\CNC(=O)[C@]1(C(=O)[O-])C[C@H]1C 902196180 582594531 /nfs/dbraw/zinc/59/45/31/582594531.db2.gz RLGPUJKWBMPIAW-WTBNZHIESA-N -1 0 197.234 0.790 10 0 ACAERM C/C=C/CNC(=O)[C@H](C(=O)[O-])C1CC1 902198729 582594700 /nfs/dbraw/zinc/59/47/00/582594700.db2.gz YUZBTCMRZGMGOO-UFUPEUMYSA-N -1 0 197.234 0.790 10 0 ACAERM CCC(C)=CC(=O)NCc1nn[n-]n1 865708873 1441989257 /nfs/dbraw/zinc/98/92/57/1441989257.db2.gz DUGRTZINAVNYTR-GQCTYLIASA-N -1 0 195.226 0.172 10 0 ACAERM C(CNc1nnn[n-]1)C[C@@H]1CCOC1 693711473 1441992027 /nfs/dbraw/zinc/99/20/27/1441992027.db2.gz UELLIYAMZPNUOD-SSDOTTSWSA-N -1 0 197.242 0.428 10 0 ACAERM CS[C@@H](C)CCNc1nnn[n-]1 693755380 1442003764 /nfs/dbraw/zinc/00/37/64/1442003764.db2.gz IHPALJXFDWXGBK-YFKPBYRVSA-N -1 0 187.272 0.753 10 0 ACAERM CC(C)(CO)CCCNc1nnn[n-]1 693666580 1442003855 /nfs/dbraw/zinc/00/38/55/1442003855.db2.gz KHXFQECOWYAVGZ-UHFFFAOYSA-N -1 0 199.258 0.410 10 0 ACAERM CCO[C@H]1[C@@H](C(=O)[N-]OC)[C@H]1C 905862918 582652488 /nfs/dbraw/zinc/65/24/88/582652488.db2.gz AQEWLINIUPHWGC-DSYKOEDSSA-N -1 0 173.212 0.335 10 0 ACAERM CCO[C@@H]1[C@@H](C)[C@H]1C(=O)[N-]OC 905862923 582652509 /nfs/dbraw/zinc/65/25/09/582652509.db2.gz AQEWLINIUPHWGC-RRKCRQDMSA-N -1 0 173.212 0.335 10 0 ACAERM CO[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1 905866037 582652566 /nfs/dbraw/zinc/65/25/66/582652566.db2.gz VFQSGOFAZDZECY-SFYZADRCSA-N -1 0 185.223 0.479 10 0 ACAERM CCO[N-]C(=O)[C@@H]1[C@@H](C)[C@H]1OCC 905767446 582652593 /nfs/dbraw/zinc/65/25/93/582652593.db2.gz MJZXDGWUJKUAON-BWZBUEFSSA-N -1 0 187.239 0.725 10 0 ACAERM CCO[N-]C(=O)[C@@H]1[C@H](C)[C@@H]1OCC 905767572 582652791 /nfs/dbraw/zinc/65/27/91/582652791.db2.gz MJZXDGWUJKUAON-RNJXMRFFSA-N -1 0 187.239 0.725 10 0 ACAERM CCO[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1 905768376 582652807 /nfs/dbraw/zinc/65/28/07/582652807.db2.gz WMXLSSCPMUYRGX-BDAKNGLRSA-N -1 0 199.250 0.869 10 0 ACAERM CCO[N-]C(=O)[C@H]1[C@@H](OCC)[C@@H]1C 905767571 582652852 /nfs/dbraw/zinc/65/28/52/582652852.db2.gz MJZXDGWUJKUAON-PRJMDXOYSA-N -1 0 187.239 0.725 10 0 ACAERM CCO[C@@H]1[C@H](C)[C@H]1C(=O)[N-]OC 905862920 582652886 /nfs/dbraw/zinc/65/28/86/582652886.db2.gz AQEWLINIUPHWGC-FSDSQADBSA-N -1 0 173.212 0.335 10 0 ACAERM CCO[N-]C(=O)[C@@H]1[C@H](C)[C@H]1OCC 905767573 582652902 /nfs/dbraw/zinc/65/29/02/582652902.db2.gz MJZXDGWUJKUAON-XLPZGREQSA-N -1 0 187.239 0.725 10 0 ACAERM CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)[N-]OC 905862922 582652979 /nfs/dbraw/zinc/65/29/79/582652979.db2.gz AQEWLINIUPHWGC-LYFYHCNISA-N -1 0 173.212 0.335 10 0 ACAERM O=C([O-])/C=C\CNC(=O)OCC1CC1 905991799 582653623 /nfs/dbraw/zinc/65/36/23/582653623.db2.gz ROIXNWASFSWJGS-UPHRSURJSA-N -1 0 199.206 0.763 10 0 ACAERM O=C([O-])/C=C/CNC(=O)OCC1CC1 905991798 582653668 /nfs/dbraw/zinc/65/36/68/582653668.db2.gz ROIXNWASFSWJGS-OWOJBTEDSA-N -1 0 199.206 0.763 10 0 ACAERM COC(=O)N[C@H](CCF)C(=O)[O-] 905995788 582654300 /nfs/dbraw/zinc/65/43/00/582654300.db2.gz AHOMFBVFUYPKBA-SCSAIBSYSA-N -1 0 179.147 0.155 10 0 ACAERM COC(=O)N[C@@H](CCF)C(=O)[O-] 905995787 582654375 /nfs/dbraw/zinc/65/43/75/582654375.db2.gz AHOMFBVFUYPKBA-BYPYZUCNSA-N -1 0 179.147 0.155 10 0 ACAERM COC(=O)N1CC2(CCC2)[C@H]1C(=O)[O-] 905997492 582654409 /nfs/dbraw/zinc/65/44/09/582654409.db2.gz LKUOVXUPKXGVQG-ZCFIWIBFSA-N -1 0 199.206 0.692 10 0 ACAERM COC(=O)N1CC2(CCC2)[C@@H]1C(=O)[O-] 905997491 582654584 /nfs/dbraw/zinc/65/45/84/582654584.db2.gz LKUOVXUPKXGVQG-LURJTMIESA-N -1 0 199.206 0.692 10 0 ACAERM COC(=O)N1C[C@@H]2C[C@@]1(C(=O)[O-])[C@@H]2C 905996514 582654605 /nfs/dbraw/zinc/65/46/05/582654605.db2.gz HLIXGWSBIKRBIO-JHEQGTHGSA-N -1 0 199.206 0.548 10 0 ACAERM CCN(C)C(=O)NC[C@H](F)C(=O)[O-] 906005247 582654623 /nfs/dbraw/zinc/65/46/23/582654623.db2.gz OAAZVZISFMRMSE-YFKPBYRVSA-N -1 0 192.190 0.070 10 0 ACAERM C/C=C/[C@H](O)C(=O)[N-]OCC(F)F 907377957 582660178 /nfs/dbraw/zinc/66/01/78/582660178.db2.gz QKJUMZZONLORIP-HRJJCQLASA-N -1 0 195.165 0.236 10 0 ACAERM C/C=C/[C@@H](O)C(=O)[N-]OCC(F)F 907377960 582660276 /nfs/dbraw/zinc/66/02/76/582660276.db2.gz QKJUMZZONLORIP-WVSAJJKCSA-N -1 0 195.165 0.236 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[N-]OCC(F)F 907377959 582660408 /nfs/dbraw/zinc/66/04/08/582660408.db2.gz QKJUMZZONLORIP-RLUJCOFPSA-N -1 0 195.165 0.236 10 0 ACAERM C/C=C\[C@H](O)C(=O)[N-]OCC(F)F 907377958 582660441 /nfs/dbraw/zinc/66/04/41/582660441.db2.gz QKJUMZZONLORIP-KQLGLEPJSA-N -1 0 195.165 0.236 10 0 ACAERM Nc1ccc([S@@](=O)[O-])c(F)c1 220138383 582666497 /nfs/dbraw/zinc/66/64/97/582666497.db2.gz REXZSLLGINFULF-UHFFFAOYSA-N -1 0 175.184 0.989 10 0 ACAERM O=[S@@]([O-])c1n[nH]c2ncccc12 224276892 582668080 /nfs/dbraw/zinc/66/80/80/582668080.db2.gz WUUYXEXGTIWHHJ-UHFFFAOYSA-N -1 0 183.192 0.539 10 0 ACAERM CC(C)OC(=O)CS(=O)[O-] 224828392 582668099 /nfs/dbraw/zinc/66/80/99/582668099.db2.gz GECOHSWXLWQHGV-UHFFFAOYSA-N -1 0 166.198 0.160 10 0 ACAERM COC(=O)C=C([O-])c1ccc(F)cn1 134202260 582669042 /nfs/dbraw/zinc/66/90/42/582669042.db2.gz JXLFLIIVQXPAHH-UHFFFAOYSA-N -1 0 197.165 0.967 10 0 ACAERM CCC(CC)NC(=O)c1cc(=O)[nH][n-]1 731864187 582674946 /nfs/dbraw/zinc/67/49/46/582674946.db2.gz NQWFSWHURZIAOT-UHFFFAOYSA-N -1 0 197.238 0.167 10 0 ACAERM CCC(C)(C)NC(=O)c1cc(=O)[nH][n-]1 731894313 582675108 /nfs/dbraw/zinc/67/51/08/582675108.db2.gz LOKBATFFNBKCTF-UHFFFAOYSA-N -1 0 197.238 0.167 10 0 ACAERM Cc1onc(N)c1[S@@](=O)[O-] 203496107 582677526 /nfs/dbraw/zinc/67/75/26/582677526.db2.gz RICGCIPCQVKUAP-UHFFFAOYSA-N -1 0 162.170 0.146 10 0 ACAERM Cc1nonc1C(=O)[N-]c1cnoc1 733927734 582681053 /nfs/dbraw/zinc/68/10/53/582681053.db2.gz JLMOAOIUZWOXLC-UHFFFAOYSA-N -1 0 194.150 0.618 10 0 ACAERM CO[C@H](C1CC1)[C@@H](C)Nc1nnn[n-]1 693732438 1442078913 /nfs/dbraw/zinc/07/89/13/1442078913.db2.gz FOTRPGJZHXJIJR-VDTYLAMSSA-N -1 0 197.242 0.425 10 0 ACAERM O=C([O-])N1CCC[C@H](O)C1 113298697 582692447 /nfs/dbraw/zinc/69/24/47/582692447.db2.gz UTUPESZTMCQTJC-YFKPBYRVSA-N -1 0 145.158 0.121 10 0 ACAERM COC(C)(C)[C@H](C)Nc1nnn[n-]1 720083726 1442082510 /nfs/dbraw/zinc/08/25/10/1442082510.db2.gz LJKIMNBCADXJJK-YFKPBYRVSA-N -1 0 185.231 0.425 10 0 ACAERM O=S([O-])C[C@@H]1CCOC1 204330237 582693401 /nfs/dbraw/zinc/69/34/01/582693401.db2.gz UTWQGXPIUMDNQD-RXMQYKEDSA-N -1 0 150.199 0.245 10 0 ACAERM O=C([O-])N[C@H]1CCOC1 113272877 582695273 /nfs/dbraw/zinc/69/52/73/582695273.db2.gz OARXFAMEEVNJSQ-BYPYZUCNSA-N -1 0 131.131 0.043 10 0 ACAERM O=C(Nc1nn[n-]n1)C1(C2CC2)CC1 900745819 1442085754 /nfs/dbraw/zinc/08/57/54/1442085754.db2.gz NSDBYMYSRLUUCY-UHFFFAOYSA-N -1 0 193.210 0.328 10 0 ACAERM O=C([O-])N1CC[C@@H](CCO)C1 118670495 582697507 /nfs/dbraw/zinc/69/75/07/582697507.db2.gz VOXWATUBUDDIKO-LURJTMIESA-N -1 0 159.185 0.369 10 0 ACAERM C[C@@H]1C[C@H]1CNC(=O)NCC(=O)[O-] 158847226 582697690 /nfs/dbraw/zinc/69/76/90/582697690.db2.gz YAMXXRAODPLKCG-RITPCOANSA-N -1 0 186.211 0.026 10 0 ACAERM C[C@H]1C[C@@H]1CNC(=O)NCC(=O)[O-] 158847095 582697754 /nfs/dbraw/zinc/69/77/54/582697754.db2.gz YAMXXRAODPLKCG-NTSWFWBYSA-N -1 0 186.211 0.026 10 0 ACAERM C[C@@H]1C[C@@H]1CNC(=O)NCC(=O)[O-] 158846933 582697760 /nfs/dbraw/zinc/69/77/60/582697760.db2.gz YAMXXRAODPLKCG-PHDIDXHHSA-N -1 0 186.211 0.026 10 0 ACAERM C[C@H]1C[C@H]1CNC(=O)NCC(=O)[O-] 158847372 582697770 /nfs/dbraw/zinc/69/77/70/582697770.db2.gz YAMXXRAODPLKCG-WDSKDSINSA-N -1 0 186.211 0.026 10 0 ACAERM COCC(=O)C=C([O-])c1cscn1 229142623 582698711 /nfs/dbraw/zinc/69/87/11/582698711.db2.gz VXLKSAYQFVEGES-UHFFFAOYSA-N -1 0 199.231 0.931 10 0 ACAERM COCC(=O)C=C([O-])c1cncs1 229143187 582698893 /nfs/dbraw/zinc/69/88/93/582698893.db2.gz ASSXBOWPVOMTEF-UHFFFAOYSA-N -1 0 199.231 0.931 10 0 ACAERM CCO[N-]C(=O)[C@H](O)C1CCC1 824237244 582703272 /nfs/dbraw/zinc/70/32/72/582703272.db2.gz QLOSWOBCTXPPGM-SSDOTTSWSA-N -1 0 173.212 0.215 10 0 ACAERM CCO[N-]C(=O)[C@@H](O)C1CCC1 824237255 582703019 /nfs/dbraw/zinc/70/30/19/582703019.db2.gz QLOSWOBCTXPPGM-ZETCQYMHSA-N -1 0 173.212 0.215 10 0 ACAERM Cc1ccc([S@](=O)[O-])nn1 606246661 582703854 /nfs/dbraw/zinc/70/38/54/582703854.db2.gz XEIRTOBLVJHGBI-UHFFFAOYSA-N -1 0 158.182 0.366 10 0 ACAERM COC[C@H](C)n1cc(N)c(C(=O)[O-])n1 229713546 582706267 /nfs/dbraw/zinc/70/62/67/582706267.db2.gz QTEXCAMJQNWOEA-YFKPBYRVSA-N -1 0 199.210 0.371 10 0 ACAERM Nc1cn(CCCF)nc1C(=O)[O-] 229716090 582706274 /nfs/dbraw/zinc/70/62/74/582706274.db2.gz KFOPAMVSJDBECW-UHFFFAOYSA-N -1 0 187.174 0.523 10 0 ACAERM COCCCn1cc(N)c(C(=O)[O-])n1 229716415 582706325 /nfs/dbraw/zinc/70/63/25/582706325.db2.gz BTPLICIOUHFPMS-UHFFFAOYSA-N -1 0 199.210 0.200 10 0 ACAERM Nc1cn(CCC2CC2)nc1C(=O)[O-] 229712686 582706369 /nfs/dbraw/zinc/70/63/69/582706369.db2.gz OHQGNGYCKYKMAT-UHFFFAOYSA-N -1 0 195.222 0.964 10 0 ACAERM COC[C@@H](C)n1cc(N)c(C(=O)[O-])n1 229713542 582706454 /nfs/dbraw/zinc/70/64/54/582706454.db2.gz QTEXCAMJQNWOEA-RXMQYKEDSA-N -1 0 199.210 0.371 10 0 ACAERM CCOCCn1cc(N)c(C(=O)[O-])n1 229712408 582706682 /nfs/dbraw/zinc/70/66/82/582706682.db2.gz PKDBYPQQMIRFMB-UHFFFAOYSA-N -1 0 199.210 0.200 10 0 ACAERM CCCCn1cc(N)c(C(=O)[O-])n1 229715723 582706712 /nfs/dbraw/zinc/70/67/12/582706712.db2.gz VQHYCRVDYIAYAY-UHFFFAOYSA-N -1 0 183.211 0.964 10 0 ACAERM CCOC(=O)CCCS(=O)[O-] 201969079 582707116 /nfs/dbraw/zinc/70/71/16/582707116.db2.gz KOWCEQAQJUBKLH-UHFFFAOYSA-N -1 0 180.225 0.551 10 0 ACAERM Cc1nnc([S@@](=O)[O-])s1 201487811 582707206 /nfs/dbraw/zinc/70/72/06/582707206.db2.gz BJFSBGJEMJSHAH-UHFFFAOYSA-N -1 0 164.211 0.427 10 0 ACAERM COCCCCS(=O)[O-] 201824900 582707815 /nfs/dbraw/zinc/70/78/15/582707815.db2.gz HNSUQZNQUBGBLU-UHFFFAOYSA-N -1 0 152.215 0.635 10 0 ACAERM CNC(=O)C[C@@H](C(=O)[O-])C1CC1 231464811 582708111 /nfs/dbraw/zinc/70/81/11/582708111.db2.gz YJJNNZYCBCHWJE-ZCFIWIBFSA-N -1 0 171.196 0.233 10 0 ACAERM O=[S@@]([O-])c1ccns1 203892834 582708119 /nfs/dbraw/zinc/70/81/19/582708119.db2.gz DKYJKZJGYHAWOL-UHFFFAOYSA-N -1 0 149.196 0.724 10 0 ACAERM O=c1[nH]c2cc([S@@](=O)[O-])ccc2o1 204365138 582708146 /nfs/dbraw/zinc/70/81/46/582708146.db2.gz WPNBGIQETCOWHV-UHFFFAOYSA-N -1 0 199.187 0.702 10 0 ACAERM CNC(=O)C[C@H](C(=O)[O-])C1CC1 231464786 582708242 /nfs/dbraw/zinc/70/82/42/582708242.db2.gz YJJNNZYCBCHWJE-LURJTMIESA-N -1 0 171.196 0.233 10 0 ACAERM COc1ncccc1[S@@](=O)[O-] 204389643 582708273 /nfs/dbraw/zinc/70/82/73/582708273.db2.gz FKRHOYMQAJWUDX-UHFFFAOYSA-N -1 0 173.193 0.671 10 0 ACAERM O=S([O-])C[C@H]1CCOC1 204330259 582708696 /nfs/dbraw/zinc/70/86/96/582708696.db2.gz UTWQGXPIUMDNQD-YFKPBYRVSA-N -1 0 150.199 0.245 10 0 ACAERM CCC[C@H](C(=O)OCC)S(=O)[O-] 231467379 582708715 /nfs/dbraw/zinc/70/87/15/582708715.db2.gz MLMLYDDPKHQRBN-ZCFIWIBFSA-N -1 0 194.252 0.940 10 0 ACAERM CCC[C@@H](C(=O)OCC)S(=O)[O-] 231467355 582708965 /nfs/dbraw/zinc/70/89/65/582708965.db2.gz MLMLYDDPKHQRBN-LURJTMIESA-N -1 0 194.252 0.940 10 0 ACAERM Nc1ncc([S@@](=O)[O-])s1 231575415 582709043 /nfs/dbraw/zinc/70/90/43/582709043.db2.gz WSHGVIRPHKUIDD-UHFFFAOYSA-N -1 0 164.211 0.306 10 0 ACAERM C=CCC1(C(=O)[O-])COC1 205595253 582709278 /nfs/dbraw/zinc/70/92/78/582709278.db2.gz CYVULQRUAMWRHC-UHFFFAOYSA-N -1 0 142.154 0.664 10 0 ACAERM Cc1ccc2c(c1)S(=O)(=O)C=C2[O-] 199298377 582714690 /nfs/dbraw/zinc/71/46/90/582714690.db2.gz LSQSVIZGGXPIFB-UHFFFAOYSA-N -1 0 196.227 0.965 10 0 ACAERM O=C([O-])C1CN(c2cccc(F)n2)C1 841510745 582716636 /nfs/dbraw/zinc/71/66/36/582716636.db2.gz ADNQHOITAXEEAE-UHFFFAOYSA-N -1 0 196.181 0.742 10 0 ACAERM COCCCCN(C)c1nnn[n-]1 693759421 1442111650 /nfs/dbraw/zinc/11/16/50/1442111650.db2.gz PFQNOTGTEYAMJN-UHFFFAOYSA-N -1 0 185.231 0.063 10 0 ACAERM COC1CC2(C1)C[C@H]2Nc1nnn[n-]1 953036517 1442115019 /nfs/dbraw/zinc/11/50/19/1442115019.db2.gz XRSIRAFOGABGDV-NAJVVJGSSA-N -1 0 195.226 0.179 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@H]1N(C)c1nnn[n-]1 693750600 1442119450 /nfs/dbraw/zinc/11/94/50/1442119450.db2.gz KFAFBNYNOWFOQJ-DSYKOEDSSA-N -1 0 197.242 0.202 10 0 ACAERM CC1(C)CC[C@@H](Cc2nn[n-]n2)OC1 713558407 1442126130 /nfs/dbraw/zinc/12/61/30/1442126130.db2.gz UOADZJBCXASDRO-ZETCQYMHSA-N -1 0 196.254 0.947 10 0 ACAERM CC(C)[C@@H]1C[C@H]1C(=O)Nc1nn[n-]n1 681278580 1442129448 /nfs/dbraw/zinc/12/94/48/1442129448.db2.gz GDDPGPFVKLXRNE-NTSWFWBYSA-N -1 0 195.226 0.430 10 0 ACAERM CO[N-]C(=O)COc1ccc(O)cc1 746114280 582745043 /nfs/dbraw/zinc/74/50/43/582745043.db2.gz YYVHWJQRGYCYJD-UHFFFAOYSA-N -1 0 197.190 0.449 10 0 ACAERM CC[C@@H](C)N(C)C(=O)c1cc(=O)[nH][n-]1 751395773 582763691 /nfs/dbraw/zinc/76/36/91/582763691.db2.gz NUQJWVRMVNFOEZ-ZCFIWIBFSA-N -1 0 197.238 0.119 10 0 ACAERM CC[C@H](C)N(C)C(=O)c1cc(=O)[nH][n-]1 751395768 582764459 /nfs/dbraw/zinc/76/44/59/582764459.db2.gz NUQJWVRMVNFOEZ-LURJTMIESA-N -1 0 197.238 0.119 10 0 ACAERM CC1(C)CC[C@H](Cc2nn[n-]n2)OC1 713558403 1442159766 /nfs/dbraw/zinc/15/97/66/1442159766.db2.gz UOADZJBCXASDRO-SSDOTTSWSA-N -1 0 196.254 0.947 10 0 ACAERM O=C(CO)[N-]OCc1ccc(F)cc1 757608749 582797575 /nfs/dbraw/zinc/79/75/75/582797575.db2.gz FUEHMEAGMJWGJC-UHFFFAOYSA-N -1 0 199.181 0.366 10 0 ACAERM CO[N-]C(=O)[C@@H]1CCCc2n[nH]cc21 758151929 582798965 /nfs/dbraw/zinc/79/89/65/582798965.db2.gz LYYNBVGMNUUZMZ-ZCFIWIBFSA-N -1 0 195.222 0.507 10 0 ACAERM CO[N-]C(=O)[C@H]1CCCc2n[nH]cc21 758151928 582799226 /nfs/dbraw/zinc/79/92/26/582799226.db2.gz LYYNBVGMNUUZMZ-LURJTMIESA-N -1 0 195.222 0.507 10 0 ACAERM CCC[C@@H](C)NC(=O)Nc1nn[n-]n1 709917943 1442208250 /nfs/dbraw/zinc/20/82/50/1442208250.db2.gz FJMZUHBIUNYOOZ-RXMQYKEDSA-N -1 0 198.230 0.510 10 0 ACAERM Cc1[nH]nc(C(=O)N2CCCO2)c1[O-] 771456927 582845503 /nfs/dbraw/zinc/84/55/03/582845503.db2.gz QNULYTQSFGNNRI-UHFFFAOYSA-N -1 0 197.194 0.201 10 0 ACAERM CC1(Nc2nnn[n-]2)CC(F)(F)C1 721002185 1442251981 /nfs/dbraw/zinc/25/19/81/1442251981.db2.gz XWZMWHXGPPTEPD-UHFFFAOYSA-N -1 0 189.169 0.799 10 0 ACAERM CC(C)C[C@H](C)[C@@H](NC=O)C(=O)[O-] 300854684 582866270 /nfs/dbraw/zinc/86/62/70/582866270.db2.gz FTHBJARCONTJMQ-JGVFFNPUSA-N -1 0 187.239 0.868 10 0 ACAERM C[C@@H]1C[C@@]1(C)CN(C)c1nnn[n-]1 704076585 1442258665 /nfs/dbraw/zinc/25/86/65/1442258665.db2.gz PAJAIDQUPWGJIT-SVRRBLITSA-N -1 0 181.243 0.682 10 0 ACAERM CO[N-]C(=O)C(C)(C)c1cnn(C)c1 785145738 582892738 /nfs/dbraw/zinc/89/27/38/582892738.db2.gz QVKBZFCHKRDXTH-UHFFFAOYSA-N -1 0 197.238 0.375 10 0 ACAERM CCO[N-]C(=O)C(C)(C)c1c[nH]cn1 788265210 582901855 /nfs/dbraw/zinc/90/18/55/582901855.db2.gz LEKXLSRLNPSWRL-UHFFFAOYSA-N -1 0 197.238 0.755 10 0 ACAERM CC=CC(=O)N(C)[C@@H](C)c1nn[n-]n1 707211046 1442289885 /nfs/dbraw/zinc/28/98/85/1442289885.db2.gz PYBDEELOUZHDEB-XSIKTDMUSA-N -1 0 195.226 0.295 10 0 ACAERM CCO[N-]C(=O)[C@@H](O)c1ccccn1 791310794 582912538 /nfs/dbraw/zinc/91/25/38/582912538.db2.gz HURPTAVNTGMSMS-QMMMGPOBSA-N -1 0 196.206 0.183 10 0 ACAERM CCO[N-]C(=O)[C@H](O)c1ccccn1 791310793 582913072 /nfs/dbraw/zinc/91/30/72/582913072.db2.gz HURPTAVNTGMSMS-MRVPVSSYSA-N -1 0 196.206 0.183 10 0 ACAERM CO[C@H]1CCN(c2nnn[n-]2)[C@H](C)C1 693709718 1442296324 /nfs/dbraw/zinc/29/63/24/1442296324.db2.gz HVOINQYSZGLSOF-RQJHMYQMSA-N -1 0 197.242 0.203 10 0 ACAERM CCOC1CC(Nc2nnn[n-]2)C1 693681342 1442296571 /nfs/dbraw/zinc/29/65/71/1442296571.db2.gz VYEHGIIJWBXQRW-UHFFFAOYSA-N -1 0 183.215 0.179 10 0 ACAERM CN(CC(C)(F)F)c1nnn[n-]1 693703890 1442299747 /nfs/dbraw/zinc/29/97/47/1442299747.db2.gz KKYBGENBAURIRQ-UHFFFAOYSA-N -1 0 177.158 0.291 10 0 ACAERM CCO[N-]C(=O)Cc1ccc(F)cn1 798155014 582929557 /nfs/dbraw/zinc/92/95/57/582929557.db2.gz YYUBMXFKSBUKAL-UHFFFAOYSA-N -1 0 198.197 0.831 10 0 ACAERM C[C@H](O)Cc1nccc(=O)[nH]1 757120808 582941906 /nfs/dbraw/zinc/94/19/06/582941906.db2.gz BRRZLLTVFAHXJX-YFKPBYRVSA-N -1 0 154.169 0.106 10 0 ACAERM C[C@@H](O)Cc1nccc(=O)[nH]1 757120807 582942354 /nfs/dbraw/zinc/94/23/54/582942354.db2.gz BRRZLLTVFAHXJX-RXMQYKEDSA-N -1 0 154.169 0.106 10 0 ACAERM O=C([O-])C[C@H]1COCC2(CCC2)O1 757137930 582943322 /nfs/dbraw/zinc/94/33/22/582943322.db2.gz ORBFJTMYTCNGIL-ZETCQYMHSA-N -1 0 186.207 0.799 10 0 ACAERM O=Cc1nc2n(c1C(=O)[O-])CCC2 757136910 582943324 /nfs/dbraw/zinc/94/33/24/582943324.db2.gz HXSDXIZRPJCIPK-UHFFFAOYSA-N -1 0 180.163 0.340 10 0 ACAERM CC(C)(C)n1nnc(C(=O)[O-])c1C=O 757136139 582943506 /nfs/dbraw/zinc/94/35/06/582943506.db2.gz CIVVQNDMVMUUIR-UHFFFAOYSA-N -1 0 197.194 0.544 10 0 ACAERM O=C([O-])C[C@@H]1COCC2(CCC2)O1 757137927 582943862 /nfs/dbraw/zinc/94/38/62/582943862.db2.gz ORBFJTMYTCNGIL-SSDOTTSWSA-N -1 0 186.207 0.799 10 0 ACAERM O=CN[C@@H](CC(=O)[O-])CC1CC1 757153217 582944350 /nfs/dbraw/zinc/94/43/50/582944350.db2.gz XOSNYVKZQHOVAI-SSDOTTSWSA-N -1 0 171.196 0.376 10 0 ACAERM CC(=O)N[C@H](CC(=O)[O-])CC1CC1 757154817 582944671 /nfs/dbraw/zinc/94/46/71/582944671.db2.gz ATLNFBPHYYWVPB-QMMMGPOBSA-N -1 0 185.223 0.766 10 0 ACAERM O=CN[C@H](CC(=O)[O-])CC1CC1 757153220 582945179 /nfs/dbraw/zinc/94/51/79/582945179.db2.gz XOSNYVKZQHOVAI-ZETCQYMHSA-N -1 0 171.196 0.376 10 0 ACAERM CC(=O)N[C@@H](CC(=O)[O-])CC1CC1 757154816 582945187 /nfs/dbraw/zinc/94/51/87/582945187.db2.gz ATLNFBPHYYWVPB-MRVPVSSYSA-N -1 0 185.223 0.766 10 0 ACAERM COC[C@@]1(C)CCN(c2nnn[n-]2)C1 693727026 1442319970 /nfs/dbraw/zinc/31/99/70/1442319970.db2.gz AKRRLJVWTASQLE-QMMMGPOBSA-N -1 0 197.242 0.063 10 0 ACAERM CSC[C@@](C)(O)[C@@H](F)C(=O)[O-] 757170479 582946869 /nfs/dbraw/zinc/94/68/69/582946869.db2.gz HVOKPIBEZYSHCZ-UJURSFKZSA-N -1 0 182.216 0.523 10 0 ACAERM CSC[C@](C)(O)[C@H](F)C(=O)[O-] 757170480 582947033 /nfs/dbraw/zinc/94/70/33/582947033.db2.gz HVOKPIBEZYSHCZ-XINAWCOVSA-N -1 0 182.216 0.523 10 0 ACAERM O=C([O-])[C@@H](F)[C@@H](O)CC1CC1 757170919 582948317 /nfs/dbraw/zinc/94/83/17/582948317.db2.gz LZXBAFUZWVBFGX-WDSKDSINSA-N -1 0 162.160 0.570 10 0 ACAERM C[C@@H](C[C@H](NC=O)C(=O)[O-])C1CC1 757174906 582948326 /nfs/dbraw/zinc/94/83/26/582948326.db2.gz QBLNSHSGINFUJZ-XPUUQOCRSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@](O)(CC(=O)[O-])C1CSC1 757172863 582948350 /nfs/dbraw/zinc/94/83/50/582948350.db2.gz SSKAHSCXTHTDQG-SSDOTTSWSA-N -1 0 176.237 0.575 10 0 ACAERM CC(=O)N[C@@H](CC(C)(C)F)C(=O)[O-] 757174609 582948406 /nfs/dbraw/zinc/94/84/06/582948406.db2.gz HYLRYSMUDKDBHJ-LURJTMIESA-N -1 0 191.202 0.714 10 0 ACAERM C[C@H](C[C@H](NC=O)C(=O)[O-])C1CC1 757174905 582948431 /nfs/dbraw/zinc/94/84/31/582948431.db2.gz QBLNSHSGINFUJZ-SVRRBLITSA-N -1 0 185.223 0.622 10 0 ACAERM CCO[C@H](C)[C@H](NC(C)=O)C(=O)[O-] 757174892 582948485 /nfs/dbraw/zinc/94/84/85/582948485.db2.gz LVRCQOXAMHFWFW-VDTYLAMSSA-N -1 0 189.211 0.001 10 0 ACAERM CC1CC(C[C@H](NC=O)C(=O)[O-])C1 757170895 582948505 /nfs/dbraw/zinc/94/85/05/582948505.db2.gz DIDXZMDRXLDFTM-RRQHEKLDSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@](O)(CC(=O)[O-])C1CSC1 757172866 582948584 /nfs/dbraw/zinc/94/85/84/582948584.db2.gz SSKAHSCXTHTDQG-ZETCQYMHSA-N -1 0 176.237 0.575 10 0 ACAERM CC(C)(F)C[C@H](NC=O)C(=O)[O-] 757170912 582948651 /nfs/dbraw/zinc/94/86/51/582948651.db2.gz JAWOWJSGWQHDBD-YFKPBYRVSA-N -1 0 177.175 0.324 10 0 ACAERM CCO[C@@H](C)[C@@H](NC(C)=O)C(=O)[O-] 757174865 582948675 /nfs/dbraw/zinc/94/86/75/582948675.db2.gz LVRCQOXAMHFWFW-CAHLUQPWSA-N -1 0 189.211 0.001 10 0 ACAERM O=C([O-])[C@@H](F)[C@H](O)CC1CC1 757170918 582948717 /nfs/dbraw/zinc/94/87/17/582948717.db2.gz LZXBAFUZWVBFGX-RITPCOANSA-N -1 0 162.160 0.570 10 0 ACAERM O=C([O-])[C@H](F)[C@@H](O)CC1CC1 757170906 582948745 /nfs/dbraw/zinc/94/87/45/582948745.db2.gz LZXBAFUZWVBFGX-NTSWFWBYSA-N -1 0 162.160 0.570 10 0 ACAERM Cn1ccc(-c2n[nH]cc2C(=O)[O-])n1 757170469 582948830 /nfs/dbraw/zinc/94/88/30/582948830.db2.gz HLXKJVCNKDMTSW-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM O=C([O-])[C@H](F)[C@H](O)CC1CC1 757170916 582948831 /nfs/dbraw/zinc/94/88/31/582948831.db2.gz LZXBAFUZWVBFGX-PHDIDXHHSA-N -1 0 162.160 0.570 10 0 ACAERM CSC[C@](C)(O)[C@@H](F)C(=O)[O-] 757170478 582948836 /nfs/dbraw/zinc/94/88/36/582948836.db2.gz HVOKPIBEZYSHCZ-NJGYIYPDSA-N -1 0 182.216 0.523 10 0 ACAERM C[C@H](C[C@@H](NC=O)C(=O)[O-])C1CC1 757174903 582948838 /nfs/dbraw/zinc/94/88/38/582948838.db2.gz QBLNSHSGINFUJZ-HTRCEHHLSA-N -1 0 185.223 0.622 10 0 ACAERM CSC[C@@](C)(O)[C@H](F)C(=O)[O-] 757170477 582948847 /nfs/dbraw/zinc/94/88/47/582948847.db2.gz HVOKPIBEZYSHCZ-INEUFUBQSA-N -1 0 182.216 0.523 10 0 ACAERM CCO[C@H](C)[C@@H](NC(C)=O)C(=O)[O-] 757174890 582948848 /nfs/dbraw/zinc/94/88/48/582948848.db2.gz LVRCQOXAMHFWFW-IYSWYEEDSA-N -1 0 189.211 0.001 10 0 ACAERM CSC[C@@](C)(O)CC(=O)[O-] 757171773 582948851 /nfs/dbraw/zinc/94/88/51/582948851.db2.gz XFTKZTNQTAYMBV-LURJTMIESA-N -1 0 164.226 0.575 10 0 ACAERM CCSC[C@](C)(O)CC(=O)[O-] 757170423 582948855 /nfs/dbraw/zinc/94/88/55/582948855.db2.gz CFPUFEWCWWEKLN-SSDOTTSWSA-N -1 0 178.253 0.965 10 0 ACAERM C[C@@H](C[C@@H](NC=O)C(=O)[O-])C1CC1 757174904 582948869 /nfs/dbraw/zinc/94/88/69/582948869.db2.gz QBLNSHSGINFUJZ-POYBYMJQSA-N -1 0 185.223 0.622 10 0 ACAERM CCO[C@@H](C)[C@H](NC(C)=O)C(=O)[O-] 757174887 582948910 /nfs/dbraw/zinc/94/89/10/582948910.db2.gz LVRCQOXAMHFWFW-FSPLSTOPSA-N -1 0 189.211 0.001 10 0 ACAERM CSC[C@](C)(O)CC(=O)[O-] 757171778 582948915 /nfs/dbraw/zinc/94/89/15/582948915.db2.gz XFTKZTNQTAYMBV-ZCFIWIBFSA-N -1 0 164.226 0.575 10 0 ACAERM CC1CC(C[C@@H](NC=O)C(=O)[O-])C1 757170891 582948917 /nfs/dbraw/zinc/94/89/17/582948917.db2.gz DIDXZMDRXLDFTM-KAVNDROISA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)(F)C[C@@H](NC=O)C(=O)[O-] 757170910 582948943 /nfs/dbraw/zinc/94/89/43/582948943.db2.gz JAWOWJSGWQHDBD-RXMQYKEDSA-N -1 0 177.175 0.324 10 0 ACAERM CCSC[C@@](C)(O)CC(=O)[O-] 757170424 582948958 /nfs/dbraw/zinc/94/89/58/582948958.db2.gz CFPUFEWCWWEKLN-ZETCQYMHSA-N -1 0 178.253 0.965 10 0 ACAERM CC(=O)N[C@H](CC(C)(C)F)C(=O)[O-] 757174610 582948966 /nfs/dbraw/zinc/94/89/66/582948966.db2.gz HYLRYSMUDKDBHJ-ZCFIWIBFSA-N -1 0 191.202 0.714 10 0 ACAERM O=Cc1ncn2c(C(=O)[O-])cccc12 757175514 582949292 /nfs/dbraw/zinc/94/92/92/582949292.db2.gz PIPYMPQAORZQIE-UHFFFAOYSA-N -1 0 190.158 0.845 10 0 ACAERM COCc1cc(CCC(=O)[O-])no1 757191945 582949379 /nfs/dbraw/zinc/94/93/79/582949379.db2.gz GIIRTJJRKAQQHC-UHFFFAOYSA-N -1 0 185.179 0.838 10 0 ACAERM CCONCc1cc(C(=O)[O-])nn1C 757180285 582949649 /nfs/dbraw/zinc/94/96/49/582949649.db2.gz ZWXIOVFRAYOOFG-UHFFFAOYSA-N -1 0 199.210 0.159 10 0 ACAERM O=C([O-])C(F)(F)c1ncco1 757175326 582949686 /nfs/dbraw/zinc/94/96/86/582949686.db2.gz DELKYECCTCUPKT-UHFFFAOYSA-N -1 0 163.079 0.851 10 0 ACAERM Cc1c(C=O)cncc1C(=O)[O-] 757175274 582949843 /nfs/dbraw/zinc/94/98/43/582949843.db2.gz LLJQEMGRZKKZOM-UHFFFAOYSA-N -1 0 165.148 0.901 10 0 ACAERM O=C([O-])CCc1c[nH]ccc1=O 757192865 582950055 /nfs/dbraw/zinc/95/00/55/582950055.db2.gz QAUIQDSZKZKYRR-UHFFFAOYSA-N -1 0 167.164 0.392 10 0 ACAERM O=C([O-])CCc1cn2cnnc2cn1 757193140 582950184 /nfs/dbraw/zinc/95/01/84/582950184.db2.gz WZVPJUIIERDORT-UHFFFAOYSA-N -1 0 192.178 0.142 10 0 ACAERM O=C([O-])/C=C/c1ccon1 757192953 582950206 /nfs/dbraw/zinc/95/02/06/582950206.db2.gz QJXWNWRNNJODNM-OWOJBTEDSA-N -1 0 139.110 0.772 10 0 ACAERM C[C@@H](/C=C/C(=O)[O-])S(C)(=O)=O 757193073 582950223 /nfs/dbraw/zinc/95/02/23/582950223.db2.gz SVVWRIIDOYGOPK-BHYDHMSTSA-N -1 0 178.209 0.060 10 0 ACAERM Cc1nnccc1CCC(=O)[O-] 757192797 582950253 /nfs/dbraw/zinc/95/02/53/582950253.db2.gz NULVMQGKANTDEN-UHFFFAOYSA-N -1 0 166.180 0.802 10 0 ACAERM Cc1nnccc1/C=C/C(=O)[O-] 757193306 582950371 /nfs/dbraw/zinc/95/03/71/582950371.db2.gz YPIHOQGBKKKTGO-NSCUHMNNSA-N -1 0 164.164 0.883 10 0 ACAERM C[C@H](/C=C/C(=O)[O-])S(C)(=O)=O 757193080 582950439 /nfs/dbraw/zinc/95/04/39/582950439.db2.gz SVVWRIIDOYGOPK-QLSVQJPWSA-N -1 0 178.209 0.060 10 0 ACAERM O=C(Cn1ccnc1)[N-]OC1CCC1 812796344 582971800 /nfs/dbraw/zinc/97/18/00/582971800.db2.gz YIXNGJTTXSJDKK-UHFFFAOYSA-N -1 0 195.222 0.483 10 0 ACAERM COCCCCCNc1nnn[n-]1 693713337 1442354826 /nfs/dbraw/zinc/35/48/26/1442354826.db2.gz ADGGLCKRIDDYKC-UHFFFAOYSA-N -1 0 185.231 0.428 10 0 ACAERM O=C(Cn1ccnc1)[N-]OCC1CC1 817329714 582993993 /nfs/dbraw/zinc/99/39/93/582993993.db2.gz DAGAESGYZCVTTA-UHFFFAOYSA-N -1 0 195.222 0.341 10 0 ACAERM CSCC(=O)[N-]OCC1CC1 817354787 582995793 /nfs/dbraw/zinc/99/57/93/582995793.db2.gz QCMSOEPPKICFQZ-UHFFFAOYSA-N -1 0 175.253 0.807 10 0 ACAERM O=C(Cc1ccon1)[N-]OCC1CC1 817354416 582996354 /nfs/dbraw/zinc/99/63/54/582996354.db2.gz LYJXTCQMFHVPJX-UHFFFAOYSA-N -1 0 196.206 0.675 10 0 ACAERM CCOC(=O)NOC[C@H](C)OC 818106831 583003552 /nfs/dbraw/zinc/00/35/52/583003552.db2.gz HHPSEECMXACSAN-LURJTMIESA-N -1 0 177.200 0.699 10 0 ACAERM CCOC(=O)NOC[C@@H](C)OC 818106832 583003727 /nfs/dbraw/zinc/00/37/27/583003727.db2.gz HHPSEECMXACSAN-ZCFIWIBFSA-N -1 0 177.200 0.699 10 0 ACAERM CCOC(=O)NOCCC1(O)CC1 818106682 583004412 /nfs/dbraw/zinc/00/44/12/583004412.db2.gz DPKSNQJNAJVMGS-UHFFFAOYSA-N -1 0 189.211 0.579 10 0 ACAERM CN(C[C@@H]1CCCOC1)c1nnn[n-]1 693676898 1442371606 /nfs/dbraw/zinc/37/16/06/1442371606.db2.gz KPNQCVGFAFXQRB-ZETCQYMHSA-N -1 0 197.242 0.063 10 0 ACAERM CC(C)[C@H]1COC[C@@H]1Nc1nnn[n-]1 693661118 1442374252 /nfs/dbraw/zinc/37/42/52/1442374252.db2.gz XAYQGMGKVRFBBW-RQJHMYQMSA-N -1 0 197.242 0.283 10 0 ACAERM O=C(Nc1nnn[n-]1)C(F)=C1CCC1 819297780 583012041 /nfs/dbraw/zinc/01/20/41/583012041.db2.gz HDCKEDPRHGQGAG-UHFFFAOYSA-N -1 0 197.173 0.546 10 0 ACAERM CO[C@@H]1C[C@H]1C(=O)[N-]OCC1CC1 820479128 583021457 /nfs/dbraw/zinc/02/14/57/583021457.db2.gz SHPRDKIABDCUPE-HTQZYQBOSA-N -1 0 185.223 0.479 10 0 ACAERM CCO[N-]C(=O)[C@]12C[C@H]1COC2(C)C 820518103 583022595 /nfs/dbraw/zinc/02/25/95/583022595.db2.gz RATIGFIAOYINDQ-XVKPBYJWSA-N -1 0 199.250 0.869 10 0 ACAERM CO[C@@H]1C[C@H]1C(=O)[N-]OCCC1CC1 820485186 583021739 /nfs/dbraw/zinc/02/17/39/583021739.db2.gz WZFKJSHSFBGQRJ-RKDXNWHRSA-N -1 0 199.250 0.869 10 0 ACAERM CCO[N-]C(=O)[C@@]12C[C@@H]1COC2(C)C 820518100 583022512 /nfs/dbraw/zinc/02/25/12/583022512.db2.gz RATIGFIAOYINDQ-GMSGAONNSA-N -1 0 199.250 0.869 10 0 ACAERM CCO[N-]C(=O)C(C)(C)n1cccn1 820518167 583022713 /nfs/dbraw/zinc/02/27/13/583022713.db2.gz UNDHGVHVNAVVSR-UHFFFAOYSA-N -1 0 197.238 0.686 10 0 ACAERM CCn1cnc([N-]c2nn[nH]n2)c1 953024072 1442385865 /nfs/dbraw/zinc/38/58/65/1442385865.db2.gz QGABKDBMZUFTDC-UHFFFAOYSA-N -1 0 179.187 0.160 10 0 ACAERM CCc1noc([N-]S(C)(=O)=O)n1 820800763 583024695 /nfs/dbraw/zinc/02/46/95/583024695.db2.gz FTVWAWPMTPYQTK-UHFFFAOYSA-N -1 0 191.212 0.004 10 0 ACAERM CCOC1(C(=O)[N-]OC)CCC1 820845436 583024922 /nfs/dbraw/zinc/02/49/22/583024922.db2.gz XJQPMOBHVJJCNO-UHFFFAOYSA-N -1 0 173.212 0.623 10 0 ACAERM CO[N-]C(=O)[C@@H](OC)C1CCCC1 820844831 583025208 /nfs/dbraw/zinc/02/52/08/583025208.db2.gz NBTSDAXGODAEHM-QMMMGPOBSA-N -1 0 187.239 0.869 10 0 ACAERM CO[N-]C(=O)Cc1cc(C2CC2)no1 820844485 583025216 /nfs/dbraw/zinc/02/52/16/583025216.db2.gz HROXAIDEOKRHCQ-UHFFFAOYSA-N -1 0 196.206 0.772 10 0 ACAERM CO[N-]C(=O)[C@H](OC)C1CCCC1 820844830 583025246 /nfs/dbraw/zinc/02/52/46/583025246.db2.gz NBTSDAXGODAEHM-MRVPVSSYSA-N -1 0 187.239 0.869 10 0 ACAERM CO[N-]C(=O)C(C)(C)n1cccn1 820845462 583025286 /nfs/dbraw/zinc/02/52/86/583025286.db2.gz YCBAXOHYYLGLHP-UHFFFAOYSA-N -1 0 183.211 0.296 10 0 ACAERM CO[N-]C(=O)[C@@]12C[C@@H]1COC2(C)C 820844698 583025328 /nfs/dbraw/zinc/02/53/28/583025328.db2.gz MKFRVPSNAYFNBJ-HZGVNTEJSA-N -1 0 185.223 0.479 10 0 ACAERM CO[N-]C(=O)[C@]12C[C@H]1COC2(C)C 820844701 583025390 /nfs/dbraw/zinc/02/53/90/583025390.db2.gz MKFRVPSNAYFNBJ-RCOVLWMOSA-N -1 0 185.223 0.479 10 0 ACAERM CO[C@@H]1C[C@H]1C(=O)[N-]OC1CCC1 821222933 583026707 /nfs/dbraw/zinc/02/67/07/583026707.db2.gz XJQBYWGELOYQPR-HTQZYQBOSA-N -1 0 185.223 0.622 10 0 ACAERM CCCO[C@@H]1CCN(c2nnn[n-]2)C1 701771814 1442391819 /nfs/dbraw/zinc/39/18/19/1442391819.db2.gz PZMRATZXNKBFSB-SSDOTTSWSA-N -1 0 197.242 0.205 10 0 ACAERM CCO[N-]C(=O)CSC1CC1 822341271 583034546 /nfs/dbraw/zinc/03/45/46/583034546.db2.gz BAEHAGHNFPHDPP-UHFFFAOYSA-N -1 0 175.253 0.950 10 0 ACAERM CCC[C@@H](OC)C(=O)[N-]OC 822381989 583035283 /nfs/dbraw/zinc/03/52/83/583035283.db2.gz HWHRUGGXCUBSBA-ZCFIWIBFSA-N -1 0 161.201 0.479 10 0 ACAERM CCC[C@H](OC)C(=O)[N-]OC 822381986 583035415 /nfs/dbraw/zinc/03/54/15/583035415.db2.gz HWHRUGGXCUBSBA-LURJTMIESA-N -1 0 161.201 0.479 10 0 ACAERM CCCO[N-]C(=O)[C@@H]1C[C@H]1OC 823609333 583042251 /nfs/dbraw/zinc/04/22/51/583042251.db2.gz WYWYCIOXLXUFBJ-RNFRBKRXSA-N -1 0 173.212 0.479 10 0 ACAERM CO[C@@H]1C[C@H]1C(=O)[N-]OCC1CCC1 826627811 583051791 /nfs/dbraw/zinc/05/17/91/583051791.db2.gz OXSYJZCDWUODNS-RKDXNWHRSA-N -1 0 199.250 0.869 10 0 ACAERM CCOC(=O)C[C@H](C)NC(=O)[O-] 827305805 583053339 /nfs/dbraw/zinc/05/33/39/583053339.db2.gz LPYFCKAWIBDWNX-YFKPBYRVSA-N -1 0 175.184 0.596 10 0 ACAERM CCOC(=O)C[C@@H](C)NC(=O)[O-] 827305804 583053543 /nfs/dbraw/zinc/05/35/43/583053543.db2.gz LPYFCKAWIBDWNX-RXMQYKEDSA-N -1 0 175.184 0.596 10 0 ACAERM COC1(CCNc2nnn[n-]2)CCC1 693746412 1442418710 /nfs/dbraw/zinc/41/87/10/1442418710.db2.gz XWFSJOPSGCXREN-UHFFFAOYSA-N -1 0 197.242 0.571 10 0 ACAERM C[C@H]1C[C@@H]1CN(C)c1nnn[n-]1 693703851 1442437264 /nfs/dbraw/zinc/43/72/64/1442437264.db2.gz IBQRZPSBIUKTGL-NTSWFWBYSA-N -1 0 167.216 0.292 10 0 ACAERM CC(C)(CCO)CNc1nnn[n-]1 693691291 1442447258 /nfs/dbraw/zinc/44/72/58/1442447258.db2.gz IYDFRXMHDSGNKE-UHFFFAOYSA-N -1 0 185.231 0.020 10 0 ACAERM CC(C)OCCNc1nnn[n-]1 693659537 1442455800 /nfs/dbraw/zinc/45/58/00/1442455800.db2.gz MNFMFLZDJQNDOE-UHFFFAOYSA-N -1 0 171.204 0.037 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@H]1CNc1nnn[n-]1 686398308 1442455840 /nfs/dbraw/zinc/45/58/40/1442455840.db2.gz LVWLLHAHFRQKFQ-VQVTYTSYSA-N -1 0 197.242 0.425 10 0 ACAERM CCOC(=O)CC(=O)[N-]OC(C)C 836797835 583102396 /nfs/dbraw/zinc/10/23/96/583102396.db2.gz BZQVFGXYVZVWGJ-UHFFFAOYSA-N -1 0 189.211 0.396 10 0 ACAERM O=C([N-]OC1CCC1)[C@@H](O)C1CCC1 836798739 583102897 /nfs/dbraw/zinc/10/28/97/583102897.db2.gz CAJBWAGOXNEBPS-VIFPVBQESA-N -1 0 199.250 0.748 10 0 ACAERM CC(C)O[N-]C(=O)[C@H](O)C1CCC1 836799741 583102946 /nfs/dbraw/zinc/10/29/46/583102946.db2.gz MWKPKOOWQHWMES-MRVPVSSYSA-N -1 0 187.239 0.604 10 0 ACAERM O=C([N-]OC1CCC1)[C@H](O)C1CCC1 836798737 583103036 /nfs/dbraw/zinc/10/30/36/583103036.db2.gz CAJBWAGOXNEBPS-SECBINFHSA-N -1 0 199.250 0.748 10 0 ACAERM CC(C)O[N-]C(=O)[C@@H](O)C1CCC1 836799742 583103330 /nfs/dbraw/zinc/10/33/30/583103330.db2.gz MWKPKOOWQHWMES-QMMMGPOBSA-N -1 0 187.239 0.604 10 0 ACAERM CO[N-]C(=O)[C@@]1(C)CCCCO1 837327534 583107492 /nfs/dbraw/zinc/10/74/92/583107492.db2.gz ADUYWFTYFNRAKE-MRVPVSSYSA-N -1 0 173.212 0.623 10 0 ACAERM CO[N-]C(=O)[C@]1(C)CCCCO1 837327535 583107906 /nfs/dbraw/zinc/10/79/06/583107906.db2.gz ADUYWFTYFNRAKE-QMMMGPOBSA-N -1 0 173.212 0.623 10 0 ACAERM C[C@@H]1C[C@H](Nc2nnn[n-]2)CCS1 725608343 1442472815 /nfs/dbraw/zinc/47/28/15/1442472815.db2.gz KIAGAMXFMNFJCH-PHDIDXHHSA-N -1 0 199.283 0.896 10 0 ACAERM CCO[N-]C(=O)C1(OC)CC1 843761422 583135619 /nfs/dbraw/zinc/13/56/19/583135619.db2.gz LBYPORNGEMVXFJ-UHFFFAOYSA-N -1 0 159.185 0.233 10 0 ACAERM CCO[N-]C(=O)C1(F)CC1 843761936 583135927 /nfs/dbraw/zinc/13/59/27/583135927.db2.gz SJLKSNBMGVUDBT-UHFFFAOYSA-N -1 0 147.149 0.556 10 0 ACAERM COCCO[N-]C(=O)C1(F)CC1 843814945 583136479 /nfs/dbraw/zinc/13/64/79/583136479.db2.gz NRWBGKQGFMVWQS-UHFFFAOYSA-N -1 0 177.175 0.183 10 0 ACAERM O=C([N-]OCCO)C1(C(F)F)CC1 843860225 583136997 /nfs/dbraw/zinc/13/69/97/583136997.db2.gz XNDOFGSXJSRWLC-UHFFFAOYSA-N -1 0 195.165 0.072 10 0 ACAERM O=C([N-]OCC(F)F)C1(F)CC1 843854601 583137099 /nfs/dbraw/zinc/13/70/99/583137099.db2.gz UDRADNWKBFFPCJ-UHFFFAOYSA-N -1 0 183.129 0.801 10 0 ACAERM CCOCCO[N-]C(=O)C1(F)CC1 843856763 583137141 /nfs/dbraw/zinc/13/71/41/583137141.db2.gz PNJDUQFTQFSFAQ-UHFFFAOYSA-N -1 0 191.202 0.573 10 0 ACAERM COC1(C(=O)[N-]OCC(F)F)CC1 843853984 583137285 /nfs/dbraw/zinc/13/72/85/583137285.db2.gz MCYQAXXLHMWUDN-UHFFFAOYSA-N -1 0 195.165 0.478 10 0 ACAERM COC1(C(=O)[N-]OCC(C)C)CC1 843836771 583137413 /nfs/dbraw/zinc/13/74/13/583137413.db2.gz YLQUIPCFAKNYGF-UHFFFAOYSA-N -1 0 187.239 0.869 10 0 ACAERM CCCO[N-]C(=O)Cc1ccnn1C 844087296 583138226 /nfs/dbraw/zinc/13/82/26/583138226.db2.gz LGTSEZUCDKZODS-UHFFFAOYSA-N -1 0 197.238 0.420 10 0 ACAERM CCCO[N-]C(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 844085322 583138381 /nfs/dbraw/zinc/13/83/81/583138381.db2.gz NHJNWZAFWDMKII-YIZRAAEISA-N -1 0 199.250 0.869 10 0 ACAERM CCCO[N-]C(=O)Cc1ccon1 844085348 583138591 /nfs/dbraw/zinc/13/85/91/583138591.db2.gz ABHPIQOEKIMQAU-UHFFFAOYSA-N -1 0 184.195 0.675 10 0 ACAERM CCCO[N-]C(=O)C1(F)CC1 844088471 583139161 /nfs/dbraw/zinc/13/91/61/583139161.db2.gz DNWPNFDJBPYBEO-UHFFFAOYSA-N -1 0 161.176 0.946 10 0 ACAERM CCCO[N-]C(=O)[C@H](O)C1CCC1 844090078 583139174 /nfs/dbraw/zinc/13/91/74/583139174.db2.gz FRDIMRSZYWWHCT-MRVPVSSYSA-N -1 0 187.239 0.605 10 0 ACAERM CCCO[N-]C(=O)C1(OC)CC1 844088632 583139196 /nfs/dbraw/zinc/13/91/96/583139196.db2.gz GWTGPIBUQIBBNA-UHFFFAOYSA-N -1 0 173.212 0.623 10 0 ACAERM CCCO[N-]C(=O)[C@@H](O)C1CCC1 844090080 583139325 /nfs/dbraw/zinc/13/93/25/583139325.db2.gz FRDIMRSZYWWHCT-QMMMGPOBSA-N -1 0 187.239 0.605 10 0 ACAERM CON(C)C(=O)C(C)(C)C(=O)[O-] 844254082 583139619 /nfs/dbraw/zinc/13/96/19/583139619.db2.gz MFBIKDXGYUAJLC-UHFFFAOYSA-N -1 0 175.184 0.117 10 0 ACAERM CC[C@](C)(CO)C(=O)[N-]OC 847319688 583162929 /nfs/dbraw/zinc/16/29/29/583162929.db2.gz XYNVKASVUXHKEQ-SSDOTTSWSA-N -1 0 161.201 0.073 10 0 ACAERM CC[C@@](C)(CO)C(=O)[N-]OC 847319691 583163341 /nfs/dbraw/zinc/16/33/41/583163341.db2.gz XYNVKASVUXHKEQ-ZETCQYMHSA-N -1 0 161.201 0.073 10 0 ACAERM CCO[N-]C(=O)[C@@](C)(CC)CO 847312611 583163366 /nfs/dbraw/zinc/16/33/66/583163366.db2.gz NSVUNWGDVKWUNS-QMMMGPOBSA-N -1 0 175.228 0.463 10 0 ACAERM O=C([O-])C[C@]1(O)CC[C@H]2C[C@H]21 107399422 583165934 /nfs/dbraw/zinc/16/59/34/583165934.db2.gz ZUHNUBNDCWWDEN-SHYZEUOFSA-N -1 0 156.181 0.622 10 0 ACAERM CC[C@](C)(CO)C(=O)[N-]OC(C)C 848162274 583166905 /nfs/dbraw/zinc/16/69/05/583166905.db2.gz JWQLYWRYHXATAO-SECBINFHSA-N -1 0 189.255 0.851 10 0 ACAERM CC[C@@](C)(CO)C(=O)[N-]OC(C)C 848162275 583166984 /nfs/dbraw/zinc/16/69/84/583166984.db2.gz JWQLYWRYHXATAO-VIFPVBQESA-N -1 0 189.255 0.851 10 0 ACAERM CCCO[N-]C(=O)[C@@](C)(CC)CO 848238493 583167604 /nfs/dbraw/zinc/16/76/04/583167604.db2.gz PAHXZRHCOISZMJ-VIFPVBQESA-N -1 0 189.255 0.853 10 0 ACAERM CCCO[N-]C(=O)[C@](C)(CC)CO 848238492 583167677 /nfs/dbraw/zinc/16/76/77/583167677.db2.gz PAHXZRHCOISZMJ-SECBINFHSA-N -1 0 189.255 0.853 10 0 ACAERM O=C([O-])N1CCC[C@@H](O)C1 113298695 583247733 /nfs/dbraw/zinc/24/77/33/583247733.db2.gz UTUPESZTMCQTJC-RXMQYKEDSA-N -1 0 145.158 0.121 10 0 ACAERM O=C([O-])N1CCC(CCO)CC1 114588449 583259748 /nfs/dbraw/zinc/25/97/48/583259748.db2.gz OCBBIXPJQUQZDM-UHFFFAOYSA-N -1 0 173.212 0.759 10 0 ACAERM CSCC(=O)[N-]OC(C)(C)CO 857285234 583263872 /nfs/dbraw/zinc/26/38/72/583263872.db2.gz VCCYUXWNOSSFPM-UHFFFAOYSA-N -1 0 193.268 0.168 10 0 ACAERM CONC(=O)CCCc1ncc(C)o1 857436339 583264166 /nfs/dbraw/zinc/26/41/66/583264166.db2.gz XPLCQDYYKGPXQN-UHFFFAOYSA-N -1 0 198.222 0.983 10 0 ACAERM CCONC(=O)C[C@@H](O)CC 857435610 583264208 /nfs/dbraw/zinc/26/42/08/583264208.db2.gz GPSKIBNRYMRVNB-LURJTMIESA-N -1 0 161.201 0.215 10 0 ACAERM CCONC(=O)C[C@H](O)CC 857435611 583264411 /nfs/dbraw/zinc/26/44/11/583264411.db2.gz GPSKIBNRYMRVNB-ZCFIWIBFSA-N -1 0 161.201 0.215 10 0 ACAERM CO[N-]C(=O)[C@H]1CC1(F)F 857435414 583264421 /nfs/dbraw/zinc/26/44/21/583264421.db2.gz AMWLVPPSNKUCMD-GSVOUGTGSA-N -1 0 151.112 0.319 10 0 ACAERM CC[C@@H](O)CC(=O)NOCC(F)F 857486248 583264572 /nfs/dbraw/zinc/26/45/72/583264572.db2.gz ZURSOUCPABNUNK-RXMQYKEDSA-N -1 0 197.181 0.460 10 0 ACAERM CO[N-]C(=O)[C@@H]1CC1(F)F 857435415 583264633 /nfs/dbraw/zinc/26/46/33/583264633.db2.gz AMWLVPPSNKUCMD-VKHMYHEASA-N -1 0 151.112 0.319 10 0 ACAERM CC[C@H](O)CC(=O)NOCC(F)F 857486249 583264806 /nfs/dbraw/zinc/26/48/06/583264806.db2.gz ZURSOUCPABNUNK-YFKPBYRVSA-N -1 0 197.181 0.460 10 0 ACAERM O=C(Cc1ccon1)[N-]OC1CCC1 857522562 583265208 /nfs/dbraw/zinc/26/52/08/583265208.db2.gz LDLUVZVIPSAJFF-UHFFFAOYSA-N -1 0 196.206 0.817 10 0 ACAERM CC(C)O[N-]C(=O)Cc1ccnn1C 857522612 583265448 /nfs/dbraw/zinc/26/54/48/583265448.db2.gz MJWSYEMTVYZPOK-UHFFFAOYSA-N -1 0 197.238 0.419 10 0 ACAERM CC(C)O[N-]C(=O)Cc1ccon1 857522417 583265671 /nfs/dbraw/zinc/26/56/71/583265671.db2.gz IGPMCZFITDHMFV-UHFFFAOYSA-N -1 0 184.195 0.673 10 0 ACAERM O=C([O-])N1CCCOCC1 115763349 583267437 /nfs/dbraw/zinc/26/74/37/583267437.db2.gz STJBTXBJPOWXMY-UHFFFAOYSA-N -1 0 145.158 0.387 10 0 ACAERM CCO[N-]C(=O)COCC(F)F 858262617 583268634 /nfs/dbraw/zinc/26/86/34/583268634.db2.gz OFHUFBDQSOJVBL-UHFFFAOYSA-N -1 0 183.154 0.336 10 0 ACAERM CCO[C@H](C(=O)[N-]OC)C(C)C 858299964 583269471 /nfs/dbraw/zinc/26/94/71/583269471.db2.gz GMHKJZGLKDWMRJ-ZETCQYMHSA-N -1 0 175.228 0.725 10 0 ACAERM CCO[C@@H](C(=O)[N-]OC)C1CC1 858299716 583269593 /nfs/dbraw/zinc/26/95/93/583269593.db2.gz CEWUTTUOXSHFHC-SSDOTTSWSA-N -1 0 173.212 0.479 10 0 ACAERM CCC[C@H](OCC)C(=O)[N-]OC 858299722 583269613 /nfs/dbraw/zinc/26/96/13/583269613.db2.gz CIWVKYHFJQZLQS-ZETCQYMHSA-N -1 0 175.228 0.869 10 0 ACAERM CCO[C@H](C(=O)[N-]OC)C1CC1 858299717 583269754 /nfs/dbraw/zinc/26/97/54/583269754.db2.gz CEWUTTUOXSHFHC-ZETCQYMHSA-N -1 0 173.212 0.479 10 0 ACAERM CCC[C@@H](OCC)C(=O)[N-]OC 858299721 583269777 /nfs/dbraw/zinc/26/97/77/583269777.db2.gz CIWVKYHFJQZLQS-SSDOTTSWSA-N -1 0 175.228 0.869 10 0 ACAERM CCO[C@@H](C(=O)[N-]OC)C(C)C 858299963 583270087 /nfs/dbraw/zinc/27/00/87/583270087.db2.gz GMHKJZGLKDWMRJ-SSDOTTSWSA-N -1 0 175.228 0.725 10 0 ACAERM O=C([N-]CC1COC1)C(F)(F)F 859372248 583279718 /nfs/dbraw/zinc/27/97/18/583279718.db2.gz JWPFSCCXEXVTOK-UHFFFAOYSA-N -1 0 183.129 0.311 10 0 ACAERM O=C([O-])N1CCC[C@@H](CCO)C1 116905438 583280529 /nfs/dbraw/zinc/28/05/29/583280529.db2.gz MOJKEAHQTJSPTH-ZETCQYMHSA-N -1 0 173.212 0.759 10 0 ACAERM O=C([O-])N1CCC[C@H](CCO)C1 116905439 583280981 /nfs/dbraw/zinc/28/09/81/583280981.db2.gz MOJKEAHQTJSPTH-SSDOTTSWSA-N -1 0 173.212 0.759 10 0 ACAERM COC1CCN(C(=O)[O-])CC1 117577601 583285965 /nfs/dbraw/zinc/28/59/65/583285965.db2.gz VBBOMNAEQNHZNK-UHFFFAOYSA-N -1 0 159.185 0.775 10 0 ACAERM C/C=C/C[C@@H](NC(C)=O)C(=O)[O-] 13352453 583286477 /nfs/dbraw/zinc/28/64/77/583286477.db2.gz BPJGGWBVULVVEV-KGGZQZJCSA-N -1 0 171.196 0.542 10 0 ACAERM C/C=C/C[C@H](NC(C)=O)C(=O)[O-] 13352450 583286772 /nfs/dbraw/zinc/28/67/72/583286772.db2.gz BPJGGWBVULVVEV-SDLBARTOSA-N -1 0 171.196 0.542 10 0 ACAERM CC(C)(C)OC(=O)C[C@H](O)C(=O)[O-] 201808483 583287538 /nfs/dbraw/zinc/28/75/38/583287538.db2.gz ZNNDGDKLQUKDGI-YFKPBYRVSA-N -1 0 190.195 0.164 10 0 ACAERM O=C([O-])N1CC[C@H](CCO)C1 118670493 583295621 /nfs/dbraw/zinc/29/56/21/583295621.db2.gz VOXWATUBUDDIKO-ZCFIWIBFSA-N -1 0 159.185 0.369 10 0 ACAERM CC(C)O[N-]C(=O)COCC(F)F 861878891 583295642 /nfs/dbraw/zinc/29/56/42/583295642.db2.gz CRIMXIRXXVGXIL-UHFFFAOYSA-N -1 0 197.181 0.724 10 0 ACAERM CCCO[N-]C(=O)COCC(F)F 862103249 583296491 /nfs/dbraw/zinc/29/64/91/583296491.db2.gz FWKIKXIHPQVASD-UHFFFAOYSA-N -1 0 197.181 0.726 10 0 ACAERM CCCO[N-]C(=O)Cn1cncc1C 862103727 583297054 /nfs/dbraw/zinc/29/70/54/583297054.db2.gz OJIXFIZBCPBCIE-UHFFFAOYSA-N -1 0 197.238 0.649 10 0 ACAERM O=C([O-])NC1CCOCC1 203694477 583304533 /nfs/dbraw/zinc/30/45/33/583304533.db2.gz PYRMZEMZCWNREA-UHFFFAOYSA-N -1 0 145.158 0.433 10 0 ACAERM O=C([O-])NCC1CCOCC1 203696616 583304959 /nfs/dbraw/zinc/30/49/59/583304959.db2.gz VYYIPABPYFWJQV-UHFFFAOYSA-N -1 0 159.185 0.681 10 0 ACAERM CCCOCSc1n[nH]c(=O)[n-]1 863323768 583308340 /nfs/dbraw/zinc/30/83/40/583308340.db2.gz SUYWVFZGZJWCMJ-UHFFFAOYSA-N -1 0 189.240 0.987 10 0 ACAERM CC(=O)NCc1cc(C(=O)[O-])co1 864191704 583316034 /nfs/dbraw/zinc/31/60/34/583316034.db2.gz MFLTVSBSXOIJIG-UHFFFAOYSA-N -1 0 183.163 0.614 10 0 ACAERM CONC(=O)CC1CSC1 864747470 583321802 /nfs/dbraw/zinc/32/18/02/583321802.db2.gz CUKHEMVJIPWAKU-UHFFFAOYSA-N -1 0 161.226 0.417 10 0 ACAERM CONC(=O)[C@@H](C)c1ccncc1 864748106 583321824 /nfs/dbraw/zinc/32/18/24/583321824.db2.gz KRBFMPPCVWMTER-ZETCQYMHSA-N -1 0 180.207 0.863 10 0 ACAERM CONC(=O)[C@H](C)c1ccncc1 864748105 583322222 /nfs/dbraw/zinc/32/22/22/583322222.db2.gz KRBFMPPCVWMTER-SSDOTTSWSA-N -1 0 180.207 0.863 10 0 ACAERM CONC(=O)c1cc(C)cnc1F 864748327 583322250 /nfs/dbraw/zinc/32/22/50/583322250.db2.gz MWJULRPMESGVDX-UHFFFAOYSA-N -1 0 184.170 0.820 10 0 ACAERM CCC(C)=CC(=O)NCc1nnn[n-]1 865708874 583327585 /nfs/dbraw/zinc/32/75/85/583327585.db2.gz DUGRTZINAVNYTR-XQRVVYSFSA-N -1 0 195.226 0.172 10 0 ACAERM CCC=C(F)C(=O)NCc1nnn[n-]1 865709236 583328209 /nfs/dbraw/zinc/32/82/09/583328209.db2.gz QGGQYTIAAJSZMM-HWKANZROSA-N -1 0 199.189 0.079 10 0 ACAERM CCC=C(F)C(=O)Nc1nn[nH]n1 865934867 583329135 /nfs/dbraw/zinc/32/91/35/583329135.db2.gz XUSIRSYNYPIMCC-ARJAWSKDSA-N -1 0 185.162 0.402 10 0 ACAERM CC/C=C(\F)C(=O)[N-]OCCOC 866355329 583330758 /nfs/dbraw/zinc/33/07/58/583330758.db2.gz UYNGWOHFKSVRCJ-DAXSKMNVSA-N -1 0 191.202 0.944 10 0 ACAERM CC/C=C(/F)C(=O)[N-]OCCOC 866355333 583330829 /nfs/dbraw/zinc/33/08/29/583330829.db2.gz UYNGWOHFKSVRCJ-QPJJXVBHSA-N -1 0 191.202 0.944 10 0 ACAERM CC/C=C(/F)C(=O)[N-]OCCO 867495780 583333199 /nfs/dbraw/zinc/33/31/99/583333199.db2.gz OTGYAZGZKJSASL-ZZXKWVIFSA-N -1 0 177.175 0.290 10 0 ACAERM CC/C=C(\F)C(=O)[N-]OCCO 867495779 583333409 /nfs/dbraw/zinc/33/34/09/583333409.db2.gz OTGYAZGZKJSASL-UTCJRWHESA-N -1 0 177.175 0.290 10 0 ACAERM O=C1CC[C@H](C(=O)[N-]OCC2CC2)O1 868552955 583337759 /nfs/dbraw/zinc/33/77/59/583337759.db2.gz FCAZEBNOOQTFNN-SSDOTTSWSA-N -1 0 199.206 0.150 10 0 ACAERM CC(C)O[N-]C(=O)[C@H]1CCC(=O)O1 868659245 583338769 /nfs/dbraw/zinc/33/87/69/583338769.db2.gz UWEINQCULMNHDM-ZCFIWIBFSA-N -1 0 187.195 0.148 10 0 ACAERM CCCO[N-]C(=O)[C@H]1CCC(=O)O1 869086598 583340277 /nfs/dbraw/zinc/34/02/77/583340277.db2.gz UBOMSWUVBLNJHB-ZCFIWIBFSA-N -1 0 187.195 0.150 10 0 ACAERM C[C@H](CC(=O)[O-])NC(=O)/C=C/C1CC1 123860515 583356672 /nfs/dbraw/zinc/35/66/72/583356672.db2.gz AIBRKCNYSKDXFA-SMMXGFFBSA-N -1 0 197.234 0.932 10 0 ACAERM CC1=NN(c2ccncn2)C(=O)[C@H]1F 871948907 583356698 /nfs/dbraw/zinc/35/66/98/583356698.db2.gz HVTQRQDSSDLMDY-ZETCQYMHSA-N -1 0 194.169 0.537 10 0 ACAERM CC1=NN(c2ccncn2)C(=O)[C@@H]1F 871948906 583356730 /nfs/dbraw/zinc/35/67/30/583356730.db2.gz HVTQRQDSSDLMDY-SSDOTTSWSA-N -1 0 194.169 0.537 10 0 ACAERM O=c1[nH][n-]c(C(F)(F)F)c1F 871941336 583356792 /nfs/dbraw/zinc/35/67/92/583356792.db2.gz ZUSKAEOKKLVEKW-SFOWXEAESA-N -1 0 170.065 0.373 10 0 ACAERM Cn1[n-]c(C(F)(F)F)c(F)c1=O 871940611 583357024 /nfs/dbraw/zinc/35/70/24/583357024.db2.gz LYLUHXPIQXEXRS-REOHCLBHSA-N -1 0 184.092 0.715 10 0 ACAERM Cn1[n-]c(C(F)(F)F)c(F)c1=O 871940612 583357036 /nfs/dbraw/zinc/35/70/36/583357036.db2.gz LYLUHXPIQXEXRS-UWTATZPHSA-N -1 0 184.092 0.715 10 0 ACAERM C[C@@H](CC(=O)[O-])NC(=O)/C=C/C1CC1 123860330 583357164 /nfs/dbraw/zinc/35/71/64/583357164.db2.gz AIBRKCNYSKDXFA-KPJROHGDSA-N -1 0 197.234 0.932 10 0 ACAERM CCC1=NN(CC)C(=O)[C@@H]1F 871939367 583357202 /nfs/dbraw/zinc/35/72/02/583357202.db2.gz AJKAIHBGVHKLOZ-ZCFIWIBFSA-N -1 0 158.176 0.953 10 0 ACAERM CC(=O)c1cc(=O)n(C2CCC2)[n-]1 871942000 583357285 /nfs/dbraw/zinc/35/72/85/583357285.db2.gz AJFDMCMSOOIMBD-UHFFFAOYSA-N -1 0 180.207 0.716 10 0 ACAERM O=c1[nH][n-]c(C(F)(F)F)c1F 871941318 583357290 /nfs/dbraw/zinc/35/72/90/583357290.db2.gz ZUSKAEOKKLVEKW-PVQJCKRUSA-N -1 0 170.065 0.373 10 0 ACAERM CCC1=NN(CC)C(=O)[C@H]1F 871939366 583357362 /nfs/dbraw/zinc/35/73/62/583357362.db2.gz AJKAIHBGVHKLOZ-LURJTMIESA-N -1 0 158.176 0.953 10 0 ACAERM CCc1[n-]n(-c2nnc[nH]2)c(=O)c1F 871953736 583357769 /nfs/dbraw/zinc/35/77/69/583357769.db2.gz AXLQWHAXFOPUAD-YFKPBYRVSA-N -1 0 197.173 0.255 10 0 ACAERM COC[C@@H](C)n1[n-]c(C(C)=O)cc1=O 871954022 583358087 /nfs/dbraw/zinc/35/80/87/583358087.db2.gz CZWAYGHTMAPZTR-ZCFIWIBFSA-N -1 0 198.222 0.199 10 0 ACAERM COC[C@H](C)n1[n-]c(C(C)=O)cc1=O 871954018 583358197 /nfs/dbraw/zinc/35/81/97/583358197.db2.gz CZWAYGHTMAPZTR-LURJTMIESA-N -1 0 198.222 0.199 10 0 ACAERM CC(=O)c1cc(=O)n(C(C)C)[n-]1 871947592 583358241 /nfs/dbraw/zinc/35/82/41/583358241.db2.gz FVGSSGFFYXZMJX-UHFFFAOYSA-N -1 0 168.196 0.572 10 0 ACAERM CCc1[n-]n(-c2nnc[nH]2)c(=O)c1F 871953731 583358254 /nfs/dbraw/zinc/35/82/54/583358254.db2.gz AXLQWHAXFOPUAD-RXMQYKEDSA-N -1 0 197.173 0.255 10 0 ACAERM CCCn1[n-]c(C(C)=O)cc1=O 871946014 583358489 /nfs/dbraw/zinc/35/84/89/583358489.db2.gz HXZCIEYPAIHIJT-UHFFFAOYSA-N -1 0 168.196 0.574 10 0 ACAERM CC(=O)c1cc(=O)n(C23CC(C2)C3)[n-]1 871959213 583358541 /nfs/dbraw/zinc/35/85/41/583358541.db2.gz LAJFTHGRZBKGEH-UHFFFAOYSA-N -1 0 192.218 0.716 10 0 ACAERM CC[C@H]1CC[C@@H](C(=O)[O-])N1C(C)=O 872324937 583362116 /nfs/dbraw/zinc/36/21/16/583362116.db2.gz VOKSOHPHELOALJ-YUMQZZPRSA-N -1 0 185.223 0.861 10 0 ACAERM CC[C@H]1CC[C@H](C(=O)[O-])N1C(C)=O 872324935 583362139 /nfs/dbraw/zinc/36/21/39/583362139.db2.gz VOKSOHPHELOALJ-JGVFFNPUSA-N -1 0 185.223 0.861 10 0 ACAERM CC(=O)N1CC2CC1(CCC(=O)[O-])C2 872324897 583362186 /nfs/dbraw/zinc/36/21/86/583362186.db2.gz UJGNAACHWSCCBO-UHFFFAOYSA-N -1 0 197.234 0.862 10 0 ACAERM CC(=O)N1CC[C@H](C)[C@H](CC(=O)[O-])C1 872324388 583362225 /nfs/dbraw/zinc/36/22/25/583362225.db2.gz GGNOZBHESAVAKP-IONNQARKSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CC2(CCCC2)[C@@H]1C(=O)[O-] 872324205 583362262 /nfs/dbraw/zinc/36/22/62/583362262.db2.gz CGXUTXQAADKDGE-QMMMGPOBSA-N -1 0 197.234 0.862 10 0 ACAERM CC(=O)N1CC[C@@H](C)[C@@H](CC(=O)[O-])C1 872324385 583362356 /nfs/dbraw/zinc/36/23/56/583362356.db2.gz GGNOZBHESAVAKP-APPZFPTMSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CC2(CCC2)[C@H]1C(=O)[O-] 872324837 583362391 /nfs/dbraw/zinc/36/23/91/583362391.db2.gz QJVBPXQCRQGIFV-SSDOTTSWSA-N -1 0 183.207 0.472 10 0 ACAERM CC[C@@H]1CC[C@@H](C(=O)[O-])N1C(C)=O 872324936 583362524 /nfs/dbraw/zinc/36/25/24/583362524.db2.gz VOKSOHPHELOALJ-SFYZADRCSA-N -1 0 185.223 0.861 10 0 ACAERM CC(=O)N1CC2(CCC2)[C@@H]1C(=O)[O-] 872324838 583362563 /nfs/dbraw/zinc/36/25/63/583362563.db2.gz QJVBPXQCRQGIFV-ZETCQYMHSA-N -1 0 183.207 0.472 10 0 ACAERM CC(=O)N1CC[C@@H](C)[C@H](CC(=O)[O-])C1 872324390 583362679 /nfs/dbraw/zinc/36/26/79/583362679.db2.gz GGNOZBHESAVAKP-VXNVDRBHSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@@H]1CC[C@H](C(=O)[O-])N1C(C)=O 872324934 583362680 /nfs/dbraw/zinc/36/26/80/583362680.db2.gz VOKSOHPHELOALJ-HTQZYQBOSA-N -1 0 185.223 0.861 10 0 ACAERM CC(=O)N1CC[C@H](C)[C@@H](CC(=O)[O-])C1 872324387 583362698 /nfs/dbraw/zinc/36/26/98/583362698.db2.gz GGNOZBHESAVAKP-CBAPKCEASA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CC2(CCCC2)[C@H]1C(=O)[O-] 872324204 583362722 /nfs/dbraw/zinc/36/27/22/583362722.db2.gz CGXUTXQAADKDGE-MRVPVSSYSA-N -1 0 197.234 0.862 10 0 ACAERM CNC(=O)C(C)(C)SCC(=O)[O-] 872967920 583370470 /nfs/dbraw/zinc/37/04/70/583370470.db2.gz FHSPGDWMJHRBIC-UHFFFAOYSA-N -1 0 191.252 0.329 10 0 ACAERM CCO[N-]C(=O)Cc1cnc(C)o1 878008485 583403232 /nfs/dbraw/zinc/40/32/32/583403232.db2.gz KEGACEYLLJKUAN-UHFFFAOYSA-N -1 0 184.195 0.593 10 0 ACAERM CC(C)C[C@@H](CC(=O)[O-])NC=O 211335081 583440846 /nfs/dbraw/zinc/44/08/46/583440846.db2.gz ZFGKBAWESWAEED-ZETCQYMHSA-N -1 0 173.212 0.622 10 0 ACAERM CC(C)C[C@H](CC(=O)[O-])NC=O 211335155 583440912 /nfs/dbraw/zinc/44/09/12/583440912.db2.gz ZFGKBAWESWAEED-SSDOTTSWSA-N -1 0 173.212 0.622 10 0 ACAERM CCOCCN1C(=O)COC1=O 882271817 583451577 /nfs/dbraw/zinc/45/15/77/583451577.db2.gz GWXWBZAMLGHUGA-UHFFFAOYSA-N -1 0 173.168 0.002 10 0 ACAERM O=c1[nH]oc2ncncc12 25924568 583457496 /nfs/dbraw/zinc/45/74/96/583457496.db2.gz JXIBRHDIELBODY-UHFFFAOYSA-N -1 0 137.098 0.323 10 0 ACAERM Cc1cc(=O)[nH]c(CN2CCCC2)n1 26443801 583459545 /nfs/dbraw/zinc/45/95/45/583459545.db2.gz HZVAGYKNMQCRRT-UHFFFAOYSA-N -1 0 193.250 0.674 10 0 ACAERM Cn1nc2c(c1CCC(=O)[O-])CCC2 213777354 583459762 /nfs/dbraw/zinc/45/97/62/583459762.db2.gz CNONYTFULUAMGH-UHFFFAOYSA-N -1 0 194.234 0.926 10 0 ACAERM CCc1nn(C)cc1CCC(=O)[O-] 26547074 583460470 /nfs/dbraw/zinc/46/04/70/583460470.db2.gz MBLTUELOAYZZMU-UHFFFAOYSA-N -1 0 182.223 1.000 10 0 ACAERM CC1(C)OC[C@H](/C=C\C(=O)[O-])O1 136267296 583488111 /nfs/dbraw/zinc/48/81/11/583488111.db2.gz VBSCJZLLOKWPEK-SYDCGGLASA-N -1 0 172.180 0.779 10 0 ACAERM CCOC[C@](C)(O)CC(=O)[O-] 218682341 583492403 /nfs/dbraw/zinc/49/24/03/583492403.db2.gz JHDKDXQRGKKYDX-SSDOTTSWSA-N -1 0 162.185 0.249 10 0 ACAERM CCOC[C@@](C)(O)CC(=O)[O-] 218682417 583493182 /nfs/dbraw/zinc/49/31/82/583493182.db2.gz JHDKDXQRGKKYDX-ZETCQYMHSA-N -1 0 162.185 0.249 10 0 ACAERM CC[C@H](C[C@@H](O)C(=O)[O-])OC 140500174 583507516 /nfs/dbraw/zinc/50/75/16/583507516.db2.gz NQAUAWPQAICLRX-PHDIDXHHSA-N -1 0 162.185 0.247 10 0 ACAERM CC(C)(C)OC[C@H](NC=O)C(=O)[O-] 140299785 583507585 /nfs/dbraw/zinc/50/75/85/583507585.db2.gz KWQYXGHSGCIQKL-LURJTMIESA-N -1 0 189.211 0.001 10 0 ACAERM CC[C@@H](C[C@H](O)C(=O)[O-])OC 140500348 583507594 /nfs/dbraw/zinc/50/75/94/583507594.db2.gz NQAUAWPQAICLRX-WDSKDSINSA-N -1 0 162.185 0.247 10 0 ACAERM CC[C@H](C[C@H](O)C(=O)[O-])OC 140500511 583507789 /nfs/dbraw/zinc/50/77/89/583507789.db2.gz NQAUAWPQAICLRX-RITPCOANSA-N -1 0 162.185 0.247 10 0 ACAERM CC[C@@H](C[C@@H](O)C(=O)[O-])OC 140500004 583507897 /nfs/dbraw/zinc/50/78/97/583507897.db2.gz NQAUAWPQAICLRX-NTSWFWBYSA-N -1 0 162.185 0.247 10 0 ACAERM C[C@H]1C[C@@H](Nc2nnn[n-]2)CCS1 725608345 1443064297 /nfs/dbraw/zinc/06/42/97/1443064297.db2.gz KIAGAMXFMNFJCH-WDSKDSINSA-N -1 0 199.283 0.896 10 0 ACAERM Fc1cncc(OCc2nnn[n-]2)c1 685970242 1443089459 /nfs/dbraw/zinc/08/94/59/1443089459.db2.gz GACTUQRWDSUQMR-UHFFFAOYSA-N -1 0 195.157 0.313 10 0 ACAERM CCS[C@@H]1CCN(c2nnn[n-]2)C1 693711492 1443108635 /nfs/dbraw/zinc/10/86/35/1443108635.db2.gz UTYLXRQVNVBIBG-ZCFIWIBFSA-N -1 0 199.283 0.532 10 0 ACAERM C(Cc1nn[n-]n1)CC1CC1 405960938 1443111910 /nfs/dbraw/zinc/11/19/10/1443111910.db2.gz OOTZJLPEOXYOCY-UHFFFAOYSA-N -1 0 152.201 0.932 10 0 ACAERM CC[C@H](Nc1nnn[n-]1)C1CC1 693728923 1443112052 /nfs/dbraw/zinc/11/20/52/1443112052.db2.gz CGQLKJDQUOWMMC-LURJTMIESA-N -1 0 167.216 0.800 10 0 ACAERM COC[C@@H](C)N(C)[C@H](C)c1nn[n-]n1 687802620 1443130592 /nfs/dbraw/zinc/13/05/92/1443130592.db2.gz GCJSDDLPYDRNMC-RNFRBKRXSA-N -1 0 199.258 0.227 10 0 ACAERM CCc1c[nH]c(CNc2nnn[n-]2)n1 719125387 1443155594 /nfs/dbraw/zinc/15/55/94/1443155594.db2.gz JBYSSYSRMZESMI-UHFFFAOYSA-N -1 0 193.214 0.097 10 0 ACAERM OCCC1(Nc2nnn[n-]2)CCCC1 687292307 1443155639 /nfs/dbraw/zinc/15/56/39/1443155639.db2.gz IDPJGOBNUNVEEK-UHFFFAOYSA-N -1 0 197.242 0.307 10 0 ACAERM CC(C)(C)C[C@H](CO)Nc1nnn[n-]1 693733989 1443247123 /nfs/dbraw/zinc/24/71/23/1443247123.db2.gz NAWLJLLZRUHWJC-ZCFIWIBFSA-N -1 0 199.258 0.409 10 0 ACAERM CC1(C)C[C@H]1Cc1nn[n-]n1 722858337 1443256453 /nfs/dbraw/zinc/25/64/53/1443256453.db2.gz UQUFYRGAQRLDGN-RXMQYKEDSA-N -1 0 152.201 0.788 10 0 ACAERM O[C@H]1CCC[C@H](CNc2nnn[n-]2)C1 693729751 1443262301 /nfs/dbraw/zinc/26/23/01/1443262301.db2.gz KSYOYFBUPCDDEV-BQBZGAKWSA-N -1 0 197.242 0.163 10 0 ACAERM CCC[C@@H](C)N(C)c1nnn[n-]1 693695866 1443263090 /nfs/dbraw/zinc/26/30/90/1443263090.db2.gz IWXCENLVUXQBCP-ZCFIWIBFSA-N -1 0 169.232 0.825 10 0 ACAERM CC(C)(CCCO)CNc1nnn[n-]1 693666468 1443265230 /nfs/dbraw/zinc/26/52/30/1443265230.db2.gz IRNRFQFRAUMFAR-UHFFFAOYSA-N -1 0 199.258 0.410 10 0 ACAERM C[C@H](CCO)CCNc1nnn[n-]1 693666906 1443269137 /nfs/dbraw/zinc/26/91/37/1443269137.db2.gz XXZXCEQJJNAODB-LURJTMIESA-N -1 0 185.231 0.020 10 0 ACAERM COC[C@@H](C)Cc1nn[n-]n1 404117728 1443295756 /nfs/dbraw/zinc/29/57/56/1443295756.db2.gz GIUUXXUYFSMPPK-YFKPBYRVSA-N -1 0 156.189 0.025 10 0 ACAERM Cc1ccoc1CN(C)c1nnn[n-]1 693713592 1443298185 /nfs/dbraw/zinc/29/81/85/1443298185.db2.gz NVTGTUANHJCKEZ-UHFFFAOYSA-N -1 0 193.210 0.738 10 0 ACAERM CC[C@@H](C1CC1)N(C)c1nnn[n-]1 693703579 1443318527 /nfs/dbraw/zinc/31/85/27/1443318527.db2.gz CHROIIQFSKEVHT-ZETCQYMHSA-N -1 0 181.243 0.825 10 0 ACAERM CCC(F)(F)CN(C)c1nnn[n-]1 693662869 1443331516 /nfs/dbraw/zinc/33/15/16/1443331516.db2.gz KHNJDCRBQQFNGQ-UHFFFAOYSA-N -1 0 191.185 0.681 10 0 ACAERM C[C@H](N[C@H](C)c1nn[n-]n1)C(F)F 228511135 1443365163 /nfs/dbraw/zinc/36/51/63/1443365163.db2.gz RRIYMUYLJIRQMG-IUYQGCFVSA-N -1 0 191.185 0.504 10 0 ACAERM CC(C)[C@H]1C[C@H](Nc2nnn[n-]2)CO1 693659561 1443381121 /nfs/dbraw/zinc/38/11/21/1443381121.db2.gz MPMPFNBSDSTHTN-NKWVEPMBSA-N -1 0 197.242 0.425 10 0 ACAERM CCCN(CC(F)F)c1nnn[n-]1 693727779 1443390030 /nfs/dbraw/zinc/39/00/30/1443390030.db2.gz MAAGZZBSQWYQKU-UHFFFAOYSA-N -1 0 191.185 0.681 10 0 ACAERM OC[C@H]1CCC[C@@H]1CNc1nnn[n-]1 693697154 1443399138 /nfs/dbraw/zinc/39/91/38/1443399138.db2.gz XKWBDQZJTNNSEN-RNFRBKRXSA-N -1 0 197.242 0.020 10 0 ACAERM C1C[C@H]2CCCN(c3nnn[n-]3)[C@@H]2C1 693691825 1443402371 /nfs/dbraw/zinc/40/23/71/1443402371.db2.gz KYLZZPLKSGZQIS-JGVFFNPUSA-N -1 0 193.254 0.969 10 0 ACAERM O=C(Nc1nn[n-]n1)[C@]12CCC[C@H]1C2 709982212 1443403539 /nfs/dbraw/zinc/40/35/39/1443403539.db2.gz MREPKGUYSCEMDS-XNCJUZBTSA-N -1 0 193.210 0.328 10 0 ACAERM COCCC1(CNc2nnn[n-]2)CC1 703548966 1443427378 /nfs/dbraw/zinc/42/73/78/1443427378.db2.gz QHPBQTCJTSYTMX-UHFFFAOYSA-N -1 0 197.242 0.428 10 0 ACAERM CCCN(c1nnn[n-]1)[C@@H]1CCOC1 693731835 1443446289 /nfs/dbraw/zinc/44/62/89/1443446289.db2.gz ZCLLBFXINRXXOD-SSDOTTSWSA-N -1 0 197.242 0.205 10 0 ACAERM CC(C)SCCNc1nnn[n-]1 693754769 1443449462 /nfs/dbraw/zinc/44/94/62/1443449462.db2.gz DXBJKYCDBAPFCX-UHFFFAOYSA-N -1 0 187.272 0.753 10 0 ACAERM CC[C@H]1C[C@@H]1C(=O)Nc1nn[n-]n1 709948572 1443453256 /nfs/dbraw/zinc/45/32/56/1443453256.db2.gz GBRNGTNQHKPLRY-WHFBIAKZSA-N -1 0 181.199 0.184 10 0 ACAERM CSCC[C@@H](C)Nc1nnn[n-]1 693704526 1443456296 /nfs/dbraw/zinc/45/62/96/1443456296.db2.gz QBPDSYXGRLYCPP-RXMQYKEDSA-N -1 0 187.272 0.753 10 0 ACAERM COCC1(CNc2nnn[n-]2)CC1 693755957 1443456466 /nfs/dbraw/zinc/45/64/66/1443456466.db2.gz LYXXQTIODKQNDL-UHFFFAOYSA-N -1 0 183.215 0.038 10 0 ACAERM CC=CC(=O)N(CC)Cc1nn[n-]n1 707546685 1443462605 /nfs/dbraw/zinc/46/26/05/1443462605.db2.gz XQCYRTTYIWMIGS-HWKANZROSA-N -1 0 195.226 0.124 10 0 ACAERM CC[C@](O)(c1nn[n-]n1)C(F)(F)F 220760136 1443464670 /nfs/dbraw/zinc/46/46/70/1443464670.db2.gz WZLLOZOIVMQQSU-BYPYZUCNSA-N -1 0 196.132 0.360 10 0 ACAERM C[C@H](CNc1nnn[n-]1)C1CC1 693691833 1443471559 /nfs/dbraw/zinc/47/15/59/1443471559.db2.gz LDXUZLNAQUADIT-RXMQYKEDSA-N -1 0 167.216 0.658 10 0 ACAERM O[C@H]1CCCCC[C@H]1Nc1nnn[n-]1 693751764 1443480540 /nfs/dbraw/zinc/48/05/40/1443480540.db2.gz PAKOFMFFOVBQSD-RQJHMYQMSA-N -1 0 197.242 0.305 10 0 ACAERM CC[C@@H]1C[C@H]1CNc1nnn[n-]1 693731543 1443489137 /nfs/dbraw/zinc/48/91/37/1443489137.db2.gz WMFNQCHEMRMVRV-RITPCOANSA-N -1 0 167.216 0.658 10 0 ACAERM C1COCC[C@@H](CNc2nnn[n-]2)C1 953082453 1443489732 /nfs/dbraw/zinc/48/97/32/1443489732.db2.gz SJHSFRAJWBNZQP-ZETCQYMHSA-N -1 0 197.242 0.428 10 0 ACAERM C1C[C@H]2C[C@@H](C1)CN(c1nnn[n-]1)C2 693677587 1443517812 /nfs/dbraw/zinc/51/78/12/1443517812.db2.gz MVCCMFGJYPIKMW-OCAPTIKFSA-N -1 0 193.254 0.826 10 0 ACAERM CSC(C)(C)CNc1nnn[n-]1 693704535 1443517879 /nfs/dbraw/zinc/51/78/79/1443517879.db2.gz QJWDPLGYLUYVNO-UHFFFAOYSA-N -1 0 187.272 0.753 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)c1cn(C)cn1 710148359 1443531705 /nfs/dbraw/zinc/53/17/05/1443531705.db2.gz OQEQJAVMVPEKTO-RXMQYKEDSA-N -1 0 193.214 0.106 10 0 ACAERM CN(CC1(C)CCC1)c1nnn[n-]1 720727201 1443534145 /nfs/dbraw/zinc/53/41/45/1443534145.db2.gz LBWQSBQQXXFCPA-UHFFFAOYSA-N -1 0 181.243 0.826 10 0 ACAERM C1CC12C[C@H]2Nc1nnn[n-]1 715554816 1443556093 /nfs/dbraw/zinc/55/60/93/1443556093.db2.gz LWFGNCPWKQDIAH-SCSAIBSYSA-N -1 0 151.173 0.164 10 0 ACAERM C[C@H](Nc1nnn[n-]1)[C@@H]1CCCCO1 693704511 1443571699 /nfs/dbraw/zinc/57/16/99/1443571699.db2.gz PXQLQLJDOKVFFY-BQBZGAKWSA-N -1 0 197.242 0.569 10 0 ACAERM C1CC(CCNc2nnn[n-]2)C1 693755639 1443574257 /nfs/dbraw/zinc/57/42/57/1443574257.db2.gz KCUJCEORDGOYRX-UHFFFAOYSA-N -1 0 167.216 0.802 10 0 ACAERM COC[C@H](Cc1nn[n-]n1)C(C)C 721812904 1443580715 /nfs/dbraw/zinc/58/07/15/1443580715.db2.gz CGEIAJVBDOFYAW-ZETCQYMHSA-N -1 0 184.243 0.661 10 0 ACAERM CC[N@@H+](Cc1nnn[n-]1)CC(C)C 95291462 1443621153 /nfs/dbraw/zinc/62/11/53/1443621153.db2.gz BYUZSOZLQFELTN-UHFFFAOYSA-N -1 0 183.259 0.678 10 0 ACAERM C1CC1[C@@H]1C[C@@H](Nc2nnn[n-]2)CO1 693657439 1443628094 /nfs/dbraw/zinc/62/80/94/1443628094.db2.gz BYXBEVRTBGBYDT-RQJHMYQMSA-N -1 0 195.226 0.179 10 0 ACAERM FC(F)CCCc1nn[n-]n1 688791381 1443660802 /nfs/dbraw/zinc/66/08/02/1443660802.db2.gz ZOFWQNMTXNQYNQ-UHFFFAOYSA-N -1 0 162.143 0.788 10 0 ACAERM CCC[C@H]1CN(c2nnn[n-]2)CCO1 709028193 1443668108 /nfs/dbraw/zinc/66/81/08/1443668108.db2.gz NZEPPFNROCXNQK-ZETCQYMHSA-N -1 0 197.242 0.205 10 0 ACAERM CN(C[C@]1(C)CCOC1)c1nnn[n-]1 687525407 1443682659 /nfs/dbraw/zinc/68/26/59/1443682659.db2.gz AFJZDHGRSSRUCW-QMMMGPOBSA-N -1 0 197.242 0.063 10 0 ACAERM CCC[C@H](CNc1nnn[n-]1)OC 693680689 1443714791 /nfs/dbraw/zinc/71/47/91/1443714791.db2.gz RCFAUGNRJMRWKE-ZCFIWIBFSA-N -1 0 185.231 0.427 10 0 ACAERM C[C@H]1C[C@H]1C(=O)N[C@H](C)c1nn[n-]n1 225303084 1443719590 /nfs/dbraw/zinc/71/95/90/1443719590.db2.gz NUAWNVHXNSZMBC-KVQBGUIXSA-N -1 0 195.226 0.033 10 0 ACAERM CC[C@@H](C[C@H](C)O)Nc1nnn[n-]1 716831377 1443724129 /nfs/dbraw/zinc/72/41/29/1443724129.db2.gz LTQMVGSSWNADAN-WDSKDSINSA-N -1 0 185.231 0.161 10 0 ACAERM CC(C)OCCCCNc1nnn[n-]1 693666900 1443734912 /nfs/dbraw/zinc/73/49/12/1443734912.db2.gz XVUBFRSMPVFAQW-UHFFFAOYSA-N -1 0 199.258 0.817 10 0 ACAERM CC[C@@H](O)[C@@H](CC)Nc1nnn[n-]1 693708995 1443758186 /nfs/dbraw/zinc/75/81/86/1443758186.db2.gz BTRBTLRJJGLFAH-PHDIDXHHSA-N -1 0 185.231 0.161 10 0 ACAERM C1CC1[C@@H]1CC[C@H](Cc2nn[n-]n2)O1 715474563 1443760849 /nfs/dbraw/zinc/76/08/49/1443760849.db2.gz VQIGTOOIALTQIQ-SFYZADRCSA-N -1 0 194.238 0.700 10 0 ACAERM C[C@H]1C[C@H](Nc2nnn[n-]2)CCS1 725608342 1443763040 /nfs/dbraw/zinc/76/30/40/1443763040.db2.gz KIAGAMXFMNFJCH-NTSWFWBYSA-N -1 0 199.283 0.896 10 0 ACAERM C1C[C@@H](Nc2nnn[n-]2)[C@H](C2CC2)O1 693703574 1443768423 /nfs/dbraw/zinc/76/84/23/1443768423.db2.gz BYFMUOQYINRDLX-RQJHMYQMSA-N -1 0 195.226 0.179 10 0 ACAERM CCN(Cc1nn[n-]n1)[C@H](C)COC 694497926 1443773385 /nfs/dbraw/zinc/77/33/85/1443773385.db2.gz CODBSDYJZSJZHY-SSDOTTSWSA-N -1 0 199.258 0.057 10 0 ACAERM c1cc(Nc2nnn[n-]2)n(C2CC2)n1 953126737 1443794032 /nfs/dbraw/zinc/79/40/32/1443794032.db2.gz KPYTWANYIRXFAL-UHFFFAOYSA-N -1 0 191.198 0.475 10 0 ACAERM C[C@@H](CCCCO)Nc1nnn[n-]1 693694891 1443806465 /nfs/dbraw/zinc/80/64/65/1443806465.db2.gz GEWSTVLFCHODES-LURJTMIESA-N -1 0 185.231 0.163 10 0 ACAERM OC[C@H]1CCC[C@@H](Nc2nnn[n-]2)C1 693696902 1443829218 /nfs/dbraw/zinc/82/92/18/1443829218.db2.gz UUPXXPHEFVCENO-NKWVEPMBSA-N -1 0 197.242 0.163 10 0 ACAERM CC[C@@H](C)CN(C)c1nnn[n-]1 693746143 1443837523 /nfs/dbraw/zinc/83/75/23/1443837523.db2.gz SNPNCSJVVVUWMS-ZCFIWIBFSA-N -1 0 169.232 0.682 10 0 ACAERM CC[C@@H]1CN(c2nnn[n-]2)[C@@H](C)CO1 693669706 1443843027 /nfs/dbraw/zinc/84/30/27/1443843027.db2.gz HUCVQIPPVJSCID-NKWVEPMBSA-N -1 0 197.242 0.203 10 0 ACAERM C1CC1[C@H]1C[C@H](Nc2nnn[n-]2)CO1 693657436 1443850546 /nfs/dbraw/zinc/85/05/46/1443850546.db2.gz BYXBEVRTBGBYDT-NKWVEPMBSA-N -1 0 195.226 0.179 10 0 ACAERM C1CC2(C1)C[C@@H]2Nc1nnn[n-]1 721235511 1443887506 /nfs/dbraw/zinc/88/75/06/1443887506.db2.gz CKCZERFUYGLXKI-YFKPBYRVSA-N -1 0 165.200 0.554 10 0 ACAERM CSCC1(Cc2nn[n-]n2)CC1 696041099 1443900926 /nfs/dbraw/zinc/90/09/26/1443900926.db2.gz JZAIMMWRIJIQRQ-UHFFFAOYSA-N -1 0 184.268 0.885 10 0 ACAERM C[C@@H](NC(=O)C1(C)CC1)c1nn[n-]n1 306379642 1443924830 /nfs/dbraw/zinc/92/48/30/1443924830.db2.gz QKDBATOBHKJVFK-RXMQYKEDSA-N -1 0 195.226 0.177 10 0 ACAERM C[C@H]1C[C@@H](Nc2nnn[n-]2)C[C@@H](C)O1 724513930 1443939344 /nfs/dbraw/zinc/93/93/44/1443939344.db2.gz JLQDVOIBYPUCTI-ZMONIFLSSA-N -1 0 197.242 0.568 10 0 ACAERM CC(C)(C)C[C@@H](CO)Nc1nnn[n-]1 693733986 1443947904 /nfs/dbraw/zinc/94/79/04/1443947904.db2.gz NAWLJLLZRUHWJC-LURJTMIESA-N -1 0 199.258 0.409 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)c1cncs1 953001105 1443957419 /nfs/dbraw/zinc/95/74/19/1443957419.db2.gz YHOKYVTWNKHBFD-SCSAIBSYSA-N -1 0 196.239 0.829 10 0 ACAERM CC[C@H]1C[C@@H]1CNc1nnn[n-]1 693731541 1443964366 /nfs/dbraw/zinc/96/43/66/1443964366.db2.gz WMFNQCHEMRMVRV-NTSWFWBYSA-N -1 0 167.216 0.658 10 0 ACAERM C[C@H]1CN(c2nnn[n-]2)CC[C@@H](C)O1 693658770 1443978135 /nfs/dbraw/zinc/97/81/35/1443978135.db2.gz KUNVQWFLQCMSII-RQJHMYQMSA-N -1 0 197.242 0.203 10 0 ACAERM c1ccc2c(c1)C[C@@H](c1nnn[n-]1)N2 137565568 1443983302 /nfs/dbraw/zinc/98/33/02/1443983302.db2.gz GSSHDAJKTXAEMX-QMMMGPOBSA-N -1 0 187.206 0.909 10 0 ACAERM CC(C)(C)OCCCNc1nnn[n-]1 693755024 1443992145 /nfs/dbraw/zinc/99/21/45/1443992145.db2.gz HNEKKNCZEKSGBG-UHFFFAOYSA-N -1 0 199.258 0.817 10 0 ACAERM OC[C@@H]1CCC[C@H]1CNc1nnn[n-]1 693697152 1443997180 /nfs/dbraw/zinc/99/71/80/1443997180.db2.gz XKWBDQZJTNNSEN-BQBZGAKWSA-N -1 0 197.242 0.020 10 0 ACAERM CC[C@@H]1C[C@@H](N(C)c2nnn[n-]2)CO1 693662867 1444009850 /nfs/dbraw/zinc/00/98/50/1444009850.db2.gz KHLITLYVTIUERM-RNFRBKRXSA-N -1 0 197.242 0.203 10 0 ACAERM Cc1cccnc1CCc1nnn[n-]1 405043901 1444010268 /nfs/dbraw/zinc/01/02/68/1444010268.db2.gz QOYMZWPONWWQDE-UHFFFAOYSA-N -1 0 189.222 0.688 10 0 ACAERM Cc1ccncc1CNc1nnn[n-]1 693746431 1444017533 /nfs/dbraw/zinc/01/75/33/1444017533.db2.gz ZFLKPIYMIYVJRL-UHFFFAOYSA-N -1 0 190.210 0.515 10 0 ACAERM CC[C@H]1COC[C@@H]1N(C)c1nnn[n-]1 693657908 1444024765 /nfs/dbraw/zinc/02/47/65/1444024765.db2.gz FNABNNOISAEHPC-BQBZGAKWSA-N -1 0 197.242 0.061 10 0 ACAERM Cc1cc(=O)n2[n-]ccc2n1 103679403 490027024 /nfs/dbraw/zinc/02/70/24/490027024.db2.gz SYPDOBOILKZQJY-UHFFFAOYSA-N -1 0 149.153 0.331 10 0 ACAERM CCCCC(=O)Nc1nc(OC)n[nH]1 126778753 490038368 /nfs/dbraw/zinc/03/83/68/490038368.db2.gz ISYSJICOWYMTFL-UHFFFAOYSA-N -1 0 198.226 0.942 10 0 ACAERM O=C([O-])/C=C\Cn1ccnc1 204624392 490065019 /nfs/dbraw/zinc/06/50/19/490065019.db2.gz VXWSRTMTHBTIOJ-UPHRSURJSA-N -1 0 152.153 0.524 10 0 ACAERM O=C([O-])CCCNC(=O)OCCl 218565443 490069920 /nfs/dbraw/zinc/06/99/20/490069920.db2.gz ADMCPQVBTQPGCT-UHFFFAOYSA-N -1 0 195.602 0.774 10 0 ACAERM O=C1OCCN1C1(C(=O)[O-])CC1 83833680 491025349 /nfs/dbraw/zinc/02/53/49/491025349.db2.gz IOWNLSJIAJVUSG-UHFFFAOYSA-N -1 0 171.152 0.056 10 0 ACAERM Cc1cnc([C@H](C)NC(=O)C(=O)[O-])o1 83887921 491025538 /nfs/dbraw/zinc/02/55/38/491025538.db2.gz IJANVKDCNAOIGP-YFKPBYRVSA-N -1 0 198.178 0.245 10 0 ACAERM Cc1cnc([C@@H](C)NC(=O)C(=O)[O-])o1 83887920 491025562 /nfs/dbraw/zinc/02/55/62/491025562.db2.gz IJANVKDCNAOIGP-RXMQYKEDSA-N -1 0 198.178 0.245 10 0 ACAERM C[C@H](CNC(=O)N(C)C)CC(=O)[O-] 87980766 491032617 /nfs/dbraw/zinc/03/26/17/491032617.db2.gz QOAYTYXXUAAKGZ-LURJTMIESA-N -1 0 188.227 0.368 10 0 ACAERM O=C(NCC1(C(=O)[O-])CCC1)C1CC1 132395145 491036347 /nfs/dbraw/zinc/03/63/47/491036347.db2.gz HIXJNBHXTWXQQF-UHFFFAOYSA-N -1 0 197.234 0.768 10 0 ACAERM CN(C)C(=O)[C@@H]1CC[C@H](C(=O)[O-])C1 204082544 491040415 /nfs/dbraw/zinc/04/04/15/491040415.db2.gz XSGBRBYOYOICIP-RQJHMYQMSA-N -1 0 185.223 0.576 10 0 ACAERM O=C([O-])c1cc(-n2cccn2)ncn1 199885192 491040196 /nfs/dbraw/zinc/04/01/96/491040196.db2.gz JUWFWVMKPMPOKN-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=c1[n-]c(Cl)ncc1CCO 253537482 491045861 /nfs/dbraw/zinc/04/58/61/491045861.db2.gz FDOUZYLKSWHLSR-UHFFFAOYSA-N -1 0 174.587 0.370 10 0 ACAERM O=C([N-]c1cnoc1)c1cnco1 306226966 491046938 /nfs/dbraw/zinc/04/69/38/491046938.db2.gz GIMCZENHCDPRMD-UHFFFAOYSA-N -1 0 179.135 0.915 10 0 ACAERM OCc1nnc(NCC2(F)CC2)o1 306246057 491047249 /nfs/dbraw/zinc/04/72/49/491047249.db2.gz ASRQDMQJSUAUIN-UHFFFAOYSA-N -1 0 187.174 0.476 10 0 ACAERM O=C([O-])C1CC(C(=O)NC2CCC2)C1 306281019 491047904 /nfs/dbraw/zinc/04/79/04/491047904.db2.gz VJCUIQYLEMFOBR-UHFFFAOYSA-N -1 0 197.234 0.766 10 0 ACAERM Cc1oncc1[N-]S(C)(=O)=O 306391737 491049939 /nfs/dbraw/zinc/04/99/39/491049939.db2.gz GADDUGQWIPMNDR-UHFFFAOYSA-N -1 0 176.197 0.355 10 0 ACAERM O=C([O-])C1CC(C(=O)N2CCCC2)C1 306452624 491051363 /nfs/dbraw/zinc/05/13/63/491051363.db2.gz NFDJMXXLECZUAQ-UHFFFAOYSA-N -1 0 197.234 0.720 10 0 ACAERM CCc1nc([N-]S(C)(=O)=O)no1 306647420 491054307 /nfs/dbraw/zinc/05/43/07/491054307.db2.gz BQIBFOJVGSDZCA-UHFFFAOYSA-N -1 0 191.212 0.004 10 0 ACAERM O=c1[n-]c(SCc2cn[nH]c2)n[nH]1 306647545 491054309 /nfs/dbraw/zinc/05/43/09/491054309.db2.gz BXTCEVOYISXSCT-UHFFFAOYSA-N -1 0 197.223 0.526 10 0 ACAERM CCCn1nccc1NC(=O)C(=O)[O-] 307201044 491059312 /nfs/dbraw/zinc/05/93/12/491059312.db2.gz DROMGXNLWBSTMV-UHFFFAOYSA-N -1 0 197.194 0.316 10 0 ACAERM CC(C)NC(=O)C1CC(C(=O)[O-])C1 306919124 491056549 /nfs/dbraw/zinc/05/65/49/491056549.db2.gz DIYCLSOXXSGFEA-UHFFFAOYSA-N -1 0 185.223 0.622 10 0 ACAERM O=c1[n-]c(SCc2ccon2)n[nH]1 306964423 491057107 /nfs/dbraw/zinc/05/71/07/491057107.db2.gz IVXCJLFVVLQHBN-UHFFFAOYSA-N -1 0 198.207 0.791 10 0 ACAERM O=C([O-])C1CC(C(=O)NC2CC2)C1 307516945 491063253 /nfs/dbraw/zinc/06/32/53/491063253.db2.gz IEDWYMYSOKYHJM-UHFFFAOYSA-N -1 0 183.207 0.376 10 0 ACAERM Cc1conc1[N-]S(C)(=O)=O 307516962 491063280 /nfs/dbraw/zinc/06/32/80/491063280.db2.gz IFJUPFYYIRGJAJ-UHFFFAOYSA-N -1 0 176.197 0.355 10 0 ACAERM O=c1[n-]c(SCCCF)n[nH]1 307613747 491065283 /nfs/dbraw/zinc/06/52/83/491065283.db2.gz MHMGMNKHUYCTBF-UHFFFAOYSA-N -1 0 177.204 0.962 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)C1CC(C(=O)[O-])C1 307705122 491068598 /nfs/dbraw/zinc/06/85/98/491068598.db2.gz XWAMXMYOISTMHV-CQRKAFIDSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)C1CC(C(=O)[O-])C1 307705123 491068616 /nfs/dbraw/zinc/06/86/16/491068616.db2.gz XWAMXMYOISTMHV-FACXLHOTSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)C1CC(C(=O)[O-])C1 307705125 491068668 /nfs/dbraw/zinc/06/86/68/491068668.db2.gz XWAMXMYOISTMHV-UMULYZNJSA-N -1 0 197.234 0.622 10 0 ACAERM COCCCSc1n[nH]c(=O)[n-]1 307998412 491075332 /nfs/dbraw/zinc/07/53/32/491075332.db2.gz XUSQPPVMIDLJQV-UHFFFAOYSA-N -1 0 189.240 0.639 10 0 ACAERM C[C@@H](CO)CSc1n[nH]c(=O)[n-]1 308062141 491077091 /nfs/dbraw/zinc/07/70/91/491077091.db2.gz WUMUADXEQOJZRC-BYPYZUCNSA-N -1 0 189.240 0.231 10 0 ACAERM C[C@H](CO)CSc1n[nH]c(=O)[n-]1 308062148 491077214 /nfs/dbraw/zinc/07/72/14/491077214.db2.gz WUMUADXEQOJZRC-SCSAIBSYSA-N -1 0 189.240 0.231 10 0 ACAERM O=c1[n-]c(SCCCCO)n[nH]1 308074394 491077619 /nfs/dbraw/zinc/07/76/19/491077619.db2.gz DRVCXFMDEWIYAB-UHFFFAOYSA-N -1 0 189.240 0.375 10 0 ACAERM CCOCCSc1n[nH]c(=O)[n-]1 308154409 491081340 /nfs/dbraw/zinc/08/13/40/491081340.db2.gz NYMKFVFBUFGSHZ-UHFFFAOYSA-N -1 0 189.240 0.639 10 0 ACAERM O=C(CSc1n[nH]c(=O)[n-]1)C1CC1 308174743 491082745 /nfs/dbraw/zinc/08/27/45/491082745.db2.gz CXRBKFRHHHPSON-UHFFFAOYSA-N -1 0 199.235 0.582 10 0 ACAERM CCC(=O)N[C@@H](CC1CC1)C(=O)[O-] 308200976 491083911 /nfs/dbraw/zinc/08/39/11/491083911.db2.gz VBJKJOFWBDBZEX-ZETCQYMHSA-N -1 0 185.223 0.766 10 0 ACAERM CCC(=O)N[C@H](CC1CC1)C(=O)[O-] 308200975 491084015 /nfs/dbraw/zinc/08/40/15/491084015.db2.gz VBJKJOFWBDBZEX-SSDOTTSWSA-N -1 0 185.223 0.766 10 0 ACAERM CCN(C)C(=O)C1CC(C(=O)[O-])C1 308426283 491103399 /nfs/dbraw/zinc/10/33/99/491103399.db2.gz RLIASWIODIITFJ-UHFFFAOYSA-N -1 0 185.223 0.576 10 0 ACAERM Cc1cc(CN(C)C(=O)C(=O)[O-])no1 308513680 491109738 /nfs/dbraw/zinc/10/97/38/491109738.db2.gz LTHOPHJHZPLNBW-UHFFFAOYSA-N -1 0 198.178 0.026 10 0 ACAERM COC[C@H](C)[NH2+]Cc1ncccc1O 308530549 491110476 /nfs/dbraw/zinc/11/04/76/491110476.db2.gz RPNQQSRPCASBLF-QMMMGPOBSA-N -1 0 196.250 0.912 10 0 ACAERM COC[C@@H](C)[NH2+]Cc1ncccc1O 308530548 491110524 /nfs/dbraw/zinc/11/05/24/491110524.db2.gz RPNQQSRPCASBLF-MRVPVSSYSA-N -1 0 196.250 0.912 10 0 ACAERM O=C([O-])C1CC(C(=O)NCC2CC2)C1 308552392 491111612 /nfs/dbraw/zinc/11/16/12/491111612.db2.gz YCCHHKIVSHJVGS-UHFFFAOYSA-N -1 0 197.234 0.623 10 0 ACAERM CC(C)CNC(=O)C1CC(C(=O)[O-])C1 308594828 491113517 /nfs/dbraw/zinc/11/35/17/491113517.db2.gz XZDMKNGDMOFYEA-UHFFFAOYSA-N -1 0 199.250 0.869 10 0 ACAERM Cn1c(=O)[n-]n(C2CCCC2)c1=O 584646633 491119995 /nfs/dbraw/zinc/11/99/95/491119995.db2.gz STAIFYLSIBZUJR-UHFFFAOYSA-N -1 0 183.211 0.403 10 0 ACAERM CC(C)Cn1[n-]c(=O)n(C2CC2)c1=O 584646708 491119996 /nfs/dbraw/zinc/11/99/96/491119996.db2.gz XKAPLIIRKXMFCB-UHFFFAOYSA-N -1 0 197.238 0.741 10 0 ACAERM CC(C)n1[n-]c(=O)n(C2CC2)c1=O 584646673 491119998 /nfs/dbraw/zinc/11/99/98/491119998.db2.gz VDXIKNYBAXXVFY-UHFFFAOYSA-N -1 0 183.211 0.666 10 0 ACAERM C[C@@H](C(=O)[O-])[N@H+](C)CCCC(=O)[O-] 308661650 491116483 /nfs/dbraw/zinc/11/64/83/491116483.db2.gz QDZQJNDNAIWBJZ-LURJTMIESA-N -1 0 189.211 0.256 10 0 ACAERM C[C@H](C(=O)[O-])[N@H+](C)CCCC(=O)[O-] 308661651 491116528 /nfs/dbraw/zinc/11/65/28/491116528.db2.gz QDZQJNDNAIWBJZ-ZCFIWIBFSA-N -1 0 189.211 0.256 10 0 ACAERM CCCN(C)C(=O)C1CC(C(=O)[O-])C1 308683223 491117353 /nfs/dbraw/zinc/11/73/53/491117353.db2.gz YIFVTUQBCJCZHN-UHFFFAOYSA-N -1 0 199.250 0.966 10 0 ACAERM C1CS[C@H](CCNc2nnn[n-]2)C1 716019328 1446125901 /nfs/dbraw/zinc/12/59/01/1446125901.db2.gz CDJPBLKQUFHBAZ-LURJTMIESA-N -1 0 199.283 0.897 10 0 ACAERM C1CC2(C1)C[C@H]2Nc1nnn[n-]1 721235510 1446134671 /nfs/dbraw/zinc/13/46/71/1446134671.db2.gz CKCZERFUYGLXKI-RXMQYKEDSA-N -1 0 165.200 0.554 10 0 ACAERM OC[C@H]1CCC[C@H](Nc2nnn[n-]2)C1 693696899 1446150019 /nfs/dbraw/zinc/15/00/19/1446150019.db2.gz UUPXXPHEFVCENO-BQBZGAKWSA-N -1 0 197.242 0.163 10 0 ACAERM CO[C@H]1C[C@@H](Nc2nnn[n-]2)C1(C)C 693675509 1446170647 /nfs/dbraw/zinc/17/06/47/1446170647.db2.gz BMUVYUXDJOUULC-RITPCOANSA-N -1 0 197.242 0.425 10 0 ACAERM CC[C@@H](C)N(CCOC)c1nnn[n-]1 693737400 1446178107 /nfs/dbraw/zinc/17/81/07/1446178107.db2.gz AYRFAKTXURHYOE-SSDOTTSWSA-N -1 0 199.258 0.451 10 0 ACAERM CC[C@H]1C[C@H]1C(=O)Nc1nn[n-]n1 709948565 1446188809 /nfs/dbraw/zinc/18/88/09/1446188809.db2.gz GBRNGTNQHKPLRY-CRCLSJGQSA-N -1 0 181.199 0.184 10 0 ACAERM C[C@@H](N[C@H](C)C(F)F)c1nn[n-]n1 228511149 1446196175 /nfs/dbraw/zinc/19/61/75/1446196175.db2.gz RRIYMUYLJIRQMG-QWWZWVQMSA-N -1 0 191.185 0.504 10 0 ACAERM C1CC1[C@@H]1C[C@@H]1Nc1nnn[n-]1 716993596 1446202060 /nfs/dbraw/zinc/20/20/60/1446202060.db2.gz JDPTWUQSIODUOW-WDSKDSINSA-N -1 0 165.200 0.410 10 0 ACAERM C(CNc1nnn[n-]1)C[C@H]1CCOC1 693711475 1446204892 /nfs/dbraw/zinc/20/48/92/1446204892.db2.gz UELLIYAMZPNUOD-ZETCQYMHSA-N -1 0 197.242 0.428 10 0 ACAERM C1CC[C@@H]2CN(c3nnn[n-]3)C[C@H]2C1 693744429 1446220104 /nfs/dbraw/zinc/22/01/04/1446220104.db2.gz HBAZEAWYXWZGHH-HTQZYQBOSA-N -1 0 193.254 0.826 10 0 ACAERM CC[C@H]1CO[C@@H](C)CN1c1nnn[n-]1 693657329 1446221671 /nfs/dbraw/zinc/22/16/71/1446221671.db2.gz AAJFIZNKTNTVMN-BQBZGAKWSA-N -1 0 197.242 0.203 10 0 ACAERM CN(C[C@@H]1CCCCO1)c1nnn[n-]1 693666360 1446237311 /nfs/dbraw/zinc/23/73/11/1446237311.db2.gz DHTUAGBGWUCXEU-ZETCQYMHSA-N -1 0 197.242 0.205 10 0 ACAERM CN(Cc1ccns1)c1nnn[n-]1 693675658 1446242457 /nfs/dbraw/zinc/24/24/57/1446242457.db2.gz FJEAWBQPLMXJPS-UHFFFAOYSA-N -1 0 196.239 0.293 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1CNc1nnn[n-]1 716992646 1446267311 /nfs/dbraw/zinc/26/73/11/1446267311.db2.gz FNVBQBBJIRLHNP-NGJRWZKOSA-N -1 0 193.254 0.904 10 0 ACAERM CCCOCCCNc1nnn[n-]1 693663989 1446270244 /nfs/dbraw/zinc/27/02/44/1446270244.db2.gz YNVCPAKANNQMIZ-UHFFFAOYSA-N -1 0 185.231 0.428 10 0 ACAERM CC[C@](C)(CNc1nnn[n-]1)OC 693728314 1446281325 /nfs/dbraw/zinc/28/13/25/1446281325.db2.gz ZOPPLYDQGSSSEJ-SSDOTTSWSA-N -1 0 185.231 0.427 10 0 ACAERM CC(C)N(CC1CC1)c1nnn[n-]1 693738602 1446282520 /nfs/dbraw/zinc/28/25/20/1446282520.db2.gz KWWFJMBNGJKYJX-UHFFFAOYSA-N -1 0 181.243 0.825 10 0 ACAERM CC[C@H](Nc1nnn[n-]1)[C@H](O)CC 693708989 1446296946 /nfs/dbraw/zinc/29/69/46/1446296946.db2.gz BTRBTLRJJGLFAH-NTSWFWBYSA-N -1 0 185.231 0.161 10 0 ACAERM O[C@H]1CCC[C@@H](OCc2nn[n-]n2)C1 712703560 1446335884 /nfs/dbraw/zinc/33/58/84/1446335884.db2.gz QNXNNWNZBYVTNL-NKWVEPMBSA-N -1 0 198.226 0.020 10 0 ACAERM CC(C)[C@@H](C)CN(C)c1nnn[n-]1 693727052 1446345751 /nfs/dbraw/zinc/34/57/51/1446345751.db2.gz AZQWARKKDXWLFU-ZETCQYMHSA-N -1 0 183.259 0.928 10 0 ACAERM CN(C[C@H]1C[C@@H]1C1CC1)c1nnn[n-]1 698404620 1446352302 /nfs/dbraw/zinc/35/23/02/1446352302.db2.gz YFCHUAHAWWQFAA-HTQZYQBOSA-N -1 0 193.254 0.682 10 0 ACAERM C[C@@H](c1nn[n-]n1)[C@@H]1CCCO1 720234722 1446352320 /nfs/dbraw/zinc/35/23/20/1446352320.db2.gz QMNGWIMWQOJVAU-RITPCOANSA-N -1 0 168.200 0.482 10 0 ACAERM C[C@H]1C[C@@H](c2nn[n-]n2)C[C@@H](C)O1 724291991 1446365179 /nfs/dbraw/zinc/36/51/79/1446365179.db2.gz YPMUWLZPLHDWCN-ZMONIFLSSA-N -1 0 182.227 0.871 10 0 ACAERM OC[C@@H](Nc1nnn[n-]1)C1CCCC1 693703864 1446372103 /nfs/dbraw/zinc/37/21/03/1446372103.db2.gz INVLJLXJIVNTEX-SSDOTTSWSA-N -1 0 197.242 0.163 10 0 ACAERM CC(C)[C@H](CCO)Nc1nnn[n-]1 693697177 1446378613 /nfs/dbraw/zinc/37/86/13/1446378613.db2.gz YUGOXCMUDKZAEV-LURJTMIESA-N -1 0 185.231 0.019 10 0 ACAERM CCC[C@@H](CNc1nnn[n-]1)OCC 705301522 1446384579 /nfs/dbraw/zinc/38/45/79/1446384579.db2.gz AXUUBSSMUJZVDR-ZETCQYMHSA-N -1 0 199.258 0.817 10 0 ACAERM C1CS[C@@H](CCNc2nnn[n-]2)C1 716019329 1446391071 /nfs/dbraw/zinc/39/10/71/1446391071.db2.gz CDJPBLKQUFHBAZ-ZCFIWIBFSA-N -1 0 199.283 0.897 10 0 ACAERM CCC[C@H](C)NC(=O)Nc1nn[n-]n1 709917951 1446405526 /nfs/dbraw/zinc/40/55/26/1446405526.db2.gz FJMZUHBIUNYOOZ-YFKPBYRVSA-N -1 0 198.230 0.510 10 0 ACAERM CCCOCCNc1nnn[n-]1 714997307 1446426397 /nfs/dbraw/zinc/42/63/97/1446426397.db2.gz YPUZSJPPEPLJPI-UHFFFAOYSA-N -1 0 171.204 0.038 10 0 ACAERM CC(C)OCCOCC(=O)[O-] 19478990 1188767051 /nfs/dbraw/zinc/76/70/51/1188767051.db2.gz WHONSTMWVPUOEI-UHFFFAOYSA-N -1 0 162.185 0.513 10 0 ACAERM CO[C@@H](CN(C)c1nnn[n-]1)C1CC1 693748723 1446437181 /nfs/dbraw/zinc/43/71/81/1446437181.db2.gz BKDUYCBMOOZRSZ-ZETCQYMHSA-N -1 0 197.242 0.061 10 0 ACAERM CN(C[C@H]1C[C@@H]2C[C@@H]2C1)c1nnn[n-]1 697900943 1446439872 /nfs/dbraw/zinc/43/98/72/1446439872.db2.gz SHLIJIDLQFZAKQ-RNLVFQAGSA-N -1 0 193.254 0.682 10 0 ACAERM NC(=O)Cc1ccc(CC(=O)[O-])cc1 75581171 1188774882 /nfs/dbraw/zinc/77/48/82/1188774882.db2.gz PYCSFPQRNLGYDJ-UHFFFAOYSA-N -1 0 193.202 0.342 10 0 ACAERM Cc1cnc(C(=O)[O-])n1C 82837824 1188776654 /nfs/dbraw/zinc/77/66/54/1188776654.db2.gz OUQAAVGLGQYLTH-UHFFFAOYSA-N -1 0 140.142 0.427 10 0 ACAERM C[C@H](CO)CCCNc1nnn[n-]1 693705338 1446446472 /nfs/dbraw/zinc/44/64/72/1446446472.db2.gz ZGVGPNYHCJSKRB-LURJTMIESA-N -1 0 185.231 0.020 10 0 ACAERM CCS(=O)(=O)[N-]c1cc(C)no1 170268215 1188782389 /nfs/dbraw/zinc/78/23/89/1188782389.db2.gz WCJUIETWCCFXRX-UHFFFAOYSA-N -1 0 190.224 0.745 10 0 ACAERM Cc1cc([N-]S(C)(=O)=O)on1 170265918 1188782423 /nfs/dbraw/zinc/78/24/23/1188782423.db2.gz GWGCDMGACRQZBA-UHFFFAOYSA-N -1 0 176.197 0.355 10 0 ACAERM CN(Cc1nccs1)c1nnn[n-]1 693756685 1446452668 /nfs/dbraw/zinc/45/26/68/1446452668.db2.gz OTAKOPBTLKIHOZ-UHFFFAOYSA-N -1 0 196.239 0.293 10 0 ACAERM CCS(=O)(=O)[N-]c1cccnn1 244168459 1188794170 /nfs/dbraw/zinc/79/41/70/1188794170.db2.gz VCCGQNBHPUGBEO-UHFFFAOYSA-N -1 0 187.224 0.238 10 0 ACAERM CC(C)CCN(C)c1nnn[n-]1 693680699 1446466469 /nfs/dbraw/zinc/46/64/69/1446466469.db2.gz RLFPBTJKPYETKA-UHFFFAOYSA-N -1 0 169.232 0.682 10 0 ACAERM CC[C@@H]1C[C@H]1C(=O)OCc1nn[n-]n1 1123018960 1446472058 /nfs/dbraw/zinc/47/20/58/1446472058.db2.gz QFWXAFGMIWNCPX-PHDIDXHHSA-N -1 0 196.210 0.289 10 0 ACAERM CO[C@@H](CN=c1[n-]c(C)no1)C1CC1 378838082 1188815116 /nfs/dbraw/zinc/81/51/16/1188815116.db2.gz WIXWQUVQNGXEQU-QMMMGPOBSA-N -1 0 197.238 0.637 10 0 ACAERM CO[C@H](CN=c1[n-]c(C)no1)C1CC1 378838079 1188815302 /nfs/dbraw/zinc/81/53/02/1188815302.db2.gz WIXWQUVQNGXEQU-MRVPVSSYSA-N -1 0 197.238 0.637 10 0 ACAERM CC[C@H](C)N(CCOC)c1nnn[n-]1 693737404 1446477798 /nfs/dbraw/zinc/47/77/98/1446477798.db2.gz AYRFAKTXURHYOE-ZETCQYMHSA-N -1 0 199.258 0.451 10 0 ACAERM CC/C=C(\C)C(=O)[N-]C#N 606244555 1188823723 /nfs/dbraw/zinc/82/37/23/1188823723.db2.gz BMQYAFZORGDIME-GQCTYLIASA-N -1 0 138.170 0.940 10 0 ACAERM N#C[N-]C(=O)NCC1CC1 606244485 1188823774 /nfs/dbraw/zinc/82/37/74/1188823774.db2.gz GSBDDIYRPAMYHN-UHFFFAOYSA-N -1 0 139.158 0.177 10 0 ACAERM N#C[N-]C(=O)C1CC=CC1 606242469 1188823940 /nfs/dbraw/zinc/82/39/40/1188823940.db2.gz IYAINQWQKGVYBW-UHFFFAOYSA-N -1 0 136.154 0.550 10 0 ACAERM C[C@@]1(C(=O)[N-]C#N)CCOC1 606245257 1188824088 /nfs/dbraw/zinc/82/40/88/1188824088.db2.gz VRXXLOXEPSSRMC-SSDOTTSWSA-N -1 0 154.169 0.010 10 0 ACAERM C[C@]1(C(=O)[N-]C#N)CCOC1 606245258 1188824095 /nfs/dbraw/zinc/82/40/95/1188824095.db2.gz VRXXLOXEPSSRMC-ZETCQYMHSA-N -1 0 154.169 0.010 10 0 ACAERM C/C=C/C=C/C(=O)[N-]C#N 606242573 1188824152 /nfs/dbraw/zinc/82/41/52/1188824152.db2.gz SQEDDTVQHBKKLZ-MQQKCMAXSA-N -1 0 136.154 0.716 10 0 ACAERM COC1CC(C(=O)[N-]C#N)C1 606245043 1188824174 /nfs/dbraw/zinc/82/41/74/1188824174.db2.gz FHEBMIAVQIXQTN-UHFFFAOYSA-N -1 0 154.169 0.009 10 0 ACAERM FC1(F)C[C@H]1CNc1nnn[n-]1 717401523 1446495463 /nfs/dbraw/zinc/49/54/63/1446495463.db2.gz NWIJWTUSIVDQLP-VKHMYHEASA-N -1 0 175.142 0.267 10 0 ACAERM CCC[C@@H](CCO)Nc1nnn[n-]1 716832950 1446495559 /nfs/dbraw/zinc/49/55/59/1446495559.db2.gz STNRJBCJPBESIA-LURJTMIESA-N -1 0 185.231 0.163 10 0 ACAERM C[C@@]1(CNc2nnn[n-]2)CCCCO1 953001741 1446514882 /nfs/dbraw/zinc/51/48/82/1446514882.db2.gz SRGDRUSATCVWGA-QMMMGPOBSA-N -1 0 197.242 0.571 10 0 ACAERM C1C[C@H]2[C@H](C1)CCCN2c1nnn[n-]1 693691826 1446515312 /nfs/dbraw/zinc/51/53/12/1446515312.db2.gz KYLZZPLKSGZQIS-SFYZADRCSA-N -1 0 193.254 0.969 10 0 ACAERM C[C@H](NCc1nn[n-]n1)C(F)(F)F 698775371 1446531636 /nfs/dbraw/zinc/53/16/36/1446531636.db2.gz VDKWYYMOFDJCNN-VKHMYHEASA-N -1 0 195.148 0.240 10 0 ACAERM C[C@@H](Nc1nnn[n-]1)C1CCOCC1 693666643 1446531669 /nfs/dbraw/zinc/53/16/69/1446531669.db2.gz NYANQPYFABKPIT-ZCFIWIBFSA-N -1 0 197.242 0.427 10 0 ACAERM CCc1cnc(CNc2nnn[n-]2)o1 693681458 1446539626 /nfs/dbraw/zinc/53/96/26/1446539626.db2.gz XUHBCYYQQXUBOH-UHFFFAOYSA-N -1 0 194.198 0.362 10 0 ACAERM C[C@@H](CNc1nnn[n-]1)[C@H]1CCCO1 720587759 1446549867 /nfs/dbraw/zinc/54/98/67/1446549867.db2.gz OEDFEYWFSIEZNO-NKWVEPMBSA-N -1 0 197.242 0.427 10 0 ACAERM CC[C@H](O)[C@@H](CC)Nc1nnn[n-]1 693708997 1446552846 /nfs/dbraw/zinc/55/28/46/1446552846.db2.gz BTRBTLRJJGLFAH-RITPCOANSA-N -1 0 185.231 0.161 10 0 ACAERM CSCCCCNc1nnn[n-]1 693757443 1446555759 /nfs/dbraw/zinc/55/57/59/1446555759.db2.gz VZZGSTKRJWOOOY-UHFFFAOYSA-N -1 0 187.272 0.755 10 0 ACAERM CCCn1cc(Nc2nnn[n-]2)cn1 722366586 1446558576 /nfs/dbraw/zinc/55/85/76/1446558576.db2.gz QBVSBJONQCRRII-UHFFFAOYSA-N -1 0 193.214 0.550 10 0 ACAERM c1ccn(CCCNc2nnn[n-]2)c1 693760560 1446653149 /nfs/dbraw/zinc/65/31/49/1446653149.db2.gz YOZGWTWOQVHCLY-UHFFFAOYSA-N -1 0 192.226 0.503 10 0 ACAERM COCC1(Nc2nnn[n-]2)CCC1 693675673 1446672756 /nfs/dbraw/zinc/67/27/56/1446672756.db2.gz FNILZOMIVFTPOQ-UHFFFAOYSA-N -1 0 183.215 0.181 10 0 ACAERM CC1(c2nn[n-]n2)CCC1 717867997 1446697298 /nfs/dbraw/zinc/69/72/98/1446697298.db2.gz BKNWKVZQZVZSAJ-UHFFFAOYSA-N -1 0 138.174 0.641 10 0 ACAERM C[C@@H]1CCN(c2nnn[n-]2)C[C@@H](C)O1 693658768 1446714306 /nfs/dbraw/zinc/71/43/06/1446714306.db2.gz KUNVQWFLQCMSII-RNFRBKRXSA-N -1 0 197.242 0.203 10 0 ACAERM CCC[C@@H]1COC[C@H]1Nc1nnn[n-]1 693658872 1446728618 /nfs/dbraw/zinc/72/86/18/1446728618.db2.gz LQLZZMWJBZUDIG-RNFRBKRXSA-N -1 0 197.242 0.427 10 0 ACAERM CN(C[C@H]1CCCCO1)c1nnn[n-]1 693666359 1446741396 /nfs/dbraw/zinc/74/13/96/1446741396.db2.gz DHTUAGBGWUCXEU-SSDOTTSWSA-N -1 0 197.242 0.205 10 0 ACAERM c1cc(CNc2nnn[n-]2)ccn1 8701833 1446743748 /nfs/dbraw/zinc/74/37/48/1446743748.db2.gz FZOASULYGIDWMZ-UHFFFAOYSA-N -1 0 176.183 0.207 10 0 ACAERM C1CCCN(c2nnn[n-]2)CC1 203713091 1446747618 /nfs/dbraw/zinc/74/76/18/1446747618.db2.gz CUIPOXNWMGNONB-UHFFFAOYSA-N -1 0 167.216 0.580 10 0 ACAERM N#CN1CCCC[C@H]1c1nn[n-]n1 720620996 1446756122 /nfs/dbraw/zinc/75/61/22/1446756122.db2.gz DXAOCKLUSVYKDG-LURJTMIESA-N -1 0 178.199 0.208 10 0 ACAERM CO[C@H]1CN(c2nnn[n-]2)CC[C@@H]1C 693733060 1446771623 /nfs/dbraw/zinc/77/16/23/1446771623.db2.gz IELVGJDGWXOTFG-BQBZGAKWSA-N -1 0 197.242 0.061 10 0 ACAERM OC1CCC(CNc2nnn[n-]2)CC1 693678517 1446803200 /nfs/dbraw/zinc/80/32/00/1446803200.db2.gz UBFOQZVEGBNQLW-UHFFFAOYSA-N -1 0 197.242 0.163 10 0 ACAERM C1CC1[C@@H]1C[C@H](Nc2nnn[n-]2)CO1 693657434 1446825776 /nfs/dbraw/zinc/82/57/76/1446825776.db2.gz BYXBEVRTBGBYDT-BQBZGAKWSA-N -1 0 195.226 0.179 10 0 ACAERM CN(CC1(C)CC1)c1nnn[n-]1 693729351 1446857600 /nfs/dbraw/zinc/85/76/00/1446857600.db2.gz HGDYBXHSRZHJQM-UHFFFAOYSA-N -1 0 167.216 0.436 10 0 ACAERM CC(C)n1ccnc1Cc1nn[n-]n1 145440007 1446895237 /nfs/dbraw/zinc/89/52/37/1446895237.db2.gz HGARPYCRAHSFLM-UHFFFAOYSA-N -1 0 192.226 0.568 10 0 ACAERM C[C@H](O)C[C@@H](C)CNc1nnn[n-]1 693758116 1446916995 /nfs/dbraw/zinc/91/69/95/1446916995.db2.gz CEMYFBZAXDYJOU-RITPCOANSA-N -1 0 185.231 0.019 10 0 ACAERM CC(C)(C)[C@H](CO)Nc1nnn[n-]1 703422920 1446921728 /nfs/dbraw/zinc/92/17/28/1446921728.db2.gz NSRZJOZALZIUBC-YFKPBYRVSA-N -1 0 185.231 0.019 10 0 ACAERM C(CNc1nnn[n-]1)COC1CC1 717383506 1446945526 /nfs/dbraw/zinc/94/55/26/1446945526.db2.gz OXTMKQBIZJGUOB-UHFFFAOYSA-N -1 0 183.215 0.181 10 0 ACAERM CCCN(CC1CC1)c1nnn[n-]1 693755976 1446960572 /nfs/dbraw/zinc/96/05/72/1446960572.db2.gz MHJFHIUFOKFKLY-UHFFFAOYSA-N -1 0 181.243 0.826 10 0 ACAERM CC(C)[C@@H]1C[C@@H]1C(=O)Nc1nn[n-]n1 681278584 1446990249 /nfs/dbraw/zinc/99/02/49/1446990249.db2.gz GDDPGPFVKLXRNE-WDSKDSINSA-N -1 0 195.226 0.430 10 0 ACAERM Oc1cc(O)cc(Oc2nnn[n-]2)c1 145740559 1447035666 /nfs/dbraw/zinc/03/56/66/1447035666.db2.gz XTLJNCULMBDMDC-UHFFFAOYSA-N -1 0 194.150 0.403 10 0 ACAERM C[C@H]1C[C@H](Cc2nn[n-]n2)C[C@@H](C)O1 724888376 1447037331 /nfs/dbraw/zinc/03/73/31/1447037331.db2.gz KZIASSDRDOWVHT-RNLVFQAGSA-N -1 0 196.254 0.946 10 0 ACAERM CO[C@@](C)(CNc1nnn[n-]1)C1CC1 693681263 1447044052 /nfs/dbraw/zinc/04/40/52/1447044052.db2.gz VKIUJPDFEONGOB-QMMMGPOBSA-N -1 0 197.242 0.427 10 0 ACAERM CCN(C[C@H](C)OC)c1nnn[n-]1 693727152 1447050664 /nfs/dbraw/zinc/05/06/64/1447050664.db2.gz GCEUDGFBVDDJOP-LURJTMIESA-N -1 0 185.231 0.061 10 0 ACAERM CCN(Cc1nn[n-]n1)[C@@H](C)COC 694497960 1447065278 /nfs/dbraw/zinc/06/52/78/1447065278.db2.gz CODBSDYJZSJZHY-ZETCQYMHSA-N -1 0 199.258 0.057 10 0 ACAERM CC[C@@](O)(c1nn[n-]n1)C(F)(F)F 220760075 1447075258 /nfs/dbraw/zinc/07/52/58/1447075258.db2.gz WZLLOZOIVMQQSU-SCSAIBSYSA-N -1 0 196.132 0.360 10 0 ACAERM C(CNc1nnn[n-]1)COC1CCC1 717381865 1447101512 /nfs/dbraw/zinc/10/15/12/1447101512.db2.gz FSWXQDSMERKVEE-UHFFFAOYSA-N -1 0 197.242 0.571 10 0 ACAERM CC(C)[C@H](C)N(C)c1nnn[n-]1 693692516 1447113155 /nfs/dbraw/zinc/11/31/55/1447113155.db2.gz ZXBADSONWWZBJG-LURJTMIESA-N -1 0 169.232 0.680 10 0 ACAERM O[C@H]1CCC[C@H](OCc2nn[n-]n2)C1 712703556 1447116029 /nfs/dbraw/zinc/11/60/29/1447116029.db2.gz QNXNNWNZBYVTNL-BQBZGAKWSA-N -1 0 198.226 0.020 10 0 ACAERM CCC(CC)(CNc1nnn[n-]1)OC 693679391 1447159490 /nfs/dbraw/zinc/15/94/90/1447159490.db2.gz ATXYQYOAZZYUEG-UHFFFAOYSA-N -1 0 199.258 0.817 10 0 ACAERM CC[C@H](O)[C@H](CC)Nc1nnn[n-]1 693708999 1447169400 /nfs/dbraw/zinc/16/94/00/1447169400.db2.gz BTRBTLRJJGLFAH-WDSKDSINSA-N -1 0 185.231 0.161 10 0 ACAERM c1ccc2c(c1)C[C@H](c1nnn[n-]1)N2 204825821 1447171352 /nfs/dbraw/zinc/17/13/52/1447171352.db2.gz GSSHDAJKTXAEMX-MRVPVSSYSA-N -1 0 187.206 0.909 10 0 ACAERM CCOC[C@@H](Nc1nnn[n-]1)C(C)C 693666472 1447233639 /nfs/dbraw/zinc/23/36/39/1447233639.db2.gz ITMIHMCLZJFURI-SSDOTTSWSA-N -1 0 199.258 0.673 10 0 ACAERM CO[C@H](CNc1nnn[n-]1)C(C)C 693740503 1447239906 /nfs/dbraw/zinc/23/99/06/1447239906.db2.gz XZRHQTVTHLXHIF-ZCFIWIBFSA-N -1 0 185.231 0.283 10 0 ACAERM CCOCCCN(C)c1nnn[n-]1 693660508 1447243104 /nfs/dbraw/zinc/24/31/04/1447243104.db2.gz TZQNFOFMSBRWCU-UHFFFAOYSA-N -1 0 185.231 0.063 10 0 ACAERM C(COCC1CC1)Nc1nnn[n-]1 693718304 1447243280 /nfs/dbraw/zinc/24/32/80/1447243280.db2.gz WVIXZQDYHIZDAU-UHFFFAOYSA-N -1 0 183.215 0.038 10 0 ACAERM C(c1nn[n-]n1)[C@@H]1CC12CC2 722856687 1447247698 /nfs/dbraw/zinc/24/76/98/1447247698.db2.gz DNDUCTMXQJMMOR-RXMQYKEDSA-N -1 0 150.185 0.542 10 0 ACAERM CC1(C)CO[C@H](CNc2nnn[n-]2)C1 717662663 1447250412 /nfs/dbraw/zinc/25/04/12/1447250412.db2.gz VWOPYJNXYLRCOR-LURJTMIESA-N -1 0 197.242 0.427 10 0 ACAERM CC[C@@H](CN(C)Cc1nn[n-]n1)OC 687822208 1447311621 /nfs/dbraw/zinc/31/16/21/1447311621.db2.gz YLRYANRBACYRSN-ZETCQYMHSA-N -1 0 199.258 0.057 10 0 ACAERM CC(C)C1(C(=O)Nc2nn[n-]n2)CC1 709983031 1447325529 /nfs/dbraw/zinc/32/55/29/1447325529.db2.gz WLTHQZARCCOSFX-UHFFFAOYSA-N -1 0 195.226 0.574 10 0 ACAERM CCOCCN(CC)c1nnn[n-]1 693699036 1449023623 /nfs/dbraw/zinc/02/36/23/1449023623.db2.gz PBZSPWXJMVKYLR-UHFFFAOYSA-N -1 0 185.231 0.063 10 0 ACAERM CO[C@H](C)CN(C)[C@@H](C)c1nn[n-]n1 687716044 1449041682 /nfs/dbraw/zinc/04/16/82/1449041682.db2.gz SKKAHOJJDBZBNP-RQJHMYQMSA-N -1 0 199.258 0.227 10 0 ACAERM Cc1nc(C)c(CNc2nnn[n-]2)o1 693703585 1449069362 /nfs/dbraw/zinc/06/93/62/1449069362.db2.gz CVJSUCUPRJWHGQ-UHFFFAOYSA-N -1 0 194.198 0.417 10 0 ACAERM O[C@@H]1CCC[C@@H](OCc2nn[n-]n2)C1 712703564 1449141669 /nfs/dbraw/zinc/14/16/69/1449141669.db2.gz QNXNNWNZBYVTNL-RNFRBKRXSA-N -1 0 198.226 0.020 10 0 ACAERM CC[C@H]1C[C@@H]1Cc1nn[n-]n1 723131741 1449154634 /nfs/dbraw/zinc/15/46/34/1449154634.db2.gz QUVQUQUZUXTNTF-NTSWFWBYSA-N -1 0 152.201 0.788 10 0 ACAERM CC[C@@H]1COC[C@H]1N(C)c1nnn[n-]1 693657918 1449181398 /nfs/dbraw/zinc/18/13/98/1449181398.db2.gz FNABNNOISAEHPC-RNFRBKRXSA-N -1 0 197.242 0.061 10 0 ACAERM CC[C@@H]1C[C@H]1C(=O)Nc1nn[n-]n1 709948568 1449194862 /nfs/dbraw/zinc/19/48/62/1449194862.db2.gz GBRNGTNQHKPLRY-RFZPGFLSSA-N -1 0 181.199 0.184 10 0 ACAERM CO[C@@H](C1CC1)[C@@H](C)Nc1nnn[n-]1 693732437 1449208137 /nfs/dbraw/zinc/20/81/37/1449208137.db2.gz FOTRPGJZHXJIJR-IYSWYEEDSA-N -1 0 197.242 0.425 10 0 ACAERM CCO[C@@H](C)CNc1nnn[n-]1 693727840 1449239105 /nfs/dbraw/zinc/23/91/05/1449239105.db2.gz SZDOGWFAAURURW-YFKPBYRVSA-N -1 0 171.204 0.037 10 0 ACAERM CCSC1(CNc2nnn[n-]2)CC1 693681508 1449243942 /nfs/dbraw/zinc/24/39/42/1449243942.db2.gz ZMMSOBAINNUVRU-UHFFFAOYSA-N -1 0 199.283 0.897 10 0 ACAERM CN(C[C@@H]1C[C@H]1C1CC1)c1nnn[n-]1 698404626 1449299033 /nfs/dbraw/zinc/29/90/33/1449299033.db2.gz YFCHUAHAWWQFAA-YUMQZZPRSA-N -1 0 193.254 0.682 10 0 ACAERM FC(F)(F)CCONc1nnn[n-]1 703547003 1449358186 /nfs/dbraw/zinc/35/81/86/1449358186.db2.gz GKFWQJZUPHIXLO-UHFFFAOYSA-N -1 0 197.120 0.496 10 0 ACAERM C[C@H]1C[C@@]1(C)C(=O)Nc1nn[n-]n1 710008410 1449362945 /nfs/dbraw/zinc/36/29/45/1449362945.db2.gz WNGQHJXNQZREQE-MHTLYPKNSA-N -1 0 181.199 0.184 10 0 ACAERM C[C@H]1CCC[C@@H](C)[N@@H+]1Cc1nnn[n-]1 95160339 1449374855 /nfs/dbraw/zinc/37/48/55/1449374855.db2.gz FGZWLVNZVFATGT-OCAPTIKFSA-N -1 0 195.270 0.963 10 0 ACAERM CC(C)(C)C=CC(=O)Nc1nn[n-]n1 736152532 1449387908 /nfs/dbraw/zinc/38/79/08/1449387908.db2.gz JRYWMRWNVDASSK-PLNGDYQASA-N -1 0 195.226 0.741 10 0 ACAERM C[C@H](c1nn[n-]n1)[C@H]1CCCO1 720234719 1449389561 /nfs/dbraw/zinc/38/95/61/1449389561.db2.gz QMNGWIMWQOJVAU-NTSWFWBYSA-N -1 0 168.200 0.482 10 0 ACAERM O[C@H]1CCCC[C@@H]1CNc1nnn[n-]1 693757599 1449442384 /nfs/dbraw/zinc/44/23/84/1449442384.db2.gz XCYYZXYLCKIYLL-RQJHMYQMSA-N -1 0 197.242 0.163 10 0 ACAERM FC(F)(Cl)CCc1nn[n-]n1 402807003 1449455603 /nfs/dbraw/zinc/45/56/03/1449455603.db2.gz KZLKHFCFVQXMAL-UHFFFAOYSA-N -1 0 182.561 0.964 10 0 ACAERM CCC[C@]1(Nc2nnn[n-]2)CCOC1 693680707 1449500139 /nfs/dbraw/zinc/50/01/39/1449500139.db2.gz RUJSNUDPPAWOTF-QMMMGPOBSA-N -1 0 197.242 0.571 10 0 ACAERM CN(CC1(C)CC1)C(=O)c1nnn[n-]1 710481491 1449513475 /nfs/dbraw/zinc/51/34/75/1449513475.db2.gz JXCLVCLWWOPOMV-UHFFFAOYSA-N -1 0 195.226 0.072 10 0 ACAERM c1csc(CCNc2nnn[n-]2)n1 693661864 1449517790 /nfs/dbraw/zinc/51/77/90/1449517790.db2.gz AEFYCHURHVKDBP-UHFFFAOYSA-N -1 0 196.239 0.311 10 0 ACAERM C[C@@H]1O[C@H](C)[C@@H](Nc2nnn[n-]2)[C@@H]1C 701202713 1449533486 /nfs/dbraw/zinc/53/34/86/1449533486.db2.gz FSMLHBZWPQBJDB-UCROKIRRSA-N -1 0 197.242 0.424 10 0 ACAERM C[C@@]12CCCC[C@H]1CN2c1nnn[n-]1 707198884 1449543397 /nfs/dbraw/zinc/54/33/97/1449543397.db2.gz ABLPRODGPPNBSL-IONNQARKSA-N -1 0 193.254 0.969 10 0 ACAERM C1CC([C@H]2CCCN2c2nnn[n-]2)C1 689036854 1449585431 /nfs/dbraw/zinc/58/54/31/1449585431.db2.gz GXBGFQZKWLCCMK-MRVPVSSYSA-N -1 0 193.254 0.969 10 0 ACAERM FC(F)C(F)(F)CNc1nnn[n-]1 693666269 1449604050 /nfs/dbraw/zinc/60/40/50/1449604050.db2.gz AMXJOJPWMMEBJS-UHFFFAOYSA-N -1 0 199.111 0.512 10 0 ACAERM CC(C)[C@@H]1C[C@H]1Nc1nnn[n-]1 885168720 1449641223 /nfs/dbraw/zinc/64/12/23/1449641223.db2.gz INJRGINXKXEMCL-NTSWFWBYSA-N -1 0 167.216 0.656 10 0 ACAERM CO[C@@H](C)CN(C)[C@@H](C)c1nn[n-]n1 687716041 1449650105 /nfs/dbraw/zinc/65/01/05/1449650105.db2.gz SKKAHOJJDBZBNP-BQBZGAKWSA-N -1 0 199.258 0.227 10 0 ACAERM CC[C@@H]1C[C@H](N(C)c2nnn[n-]2)CO1 693662866 1449654037 /nfs/dbraw/zinc/65/40/37/1449654037.db2.gz KHLITLYVTIUERM-NKWVEPMBSA-N -1 0 197.242 0.203 10 0 ACAERM C(CNc1nnn[n-]1)CC1CC1 693714586 1449682446 /nfs/dbraw/zinc/68/24/46/1449682446.db2.gz YWTVLCVLMNTWRF-UHFFFAOYSA-N -1 0 167.216 0.802 10 0 ACAERM CC(C)[C@H]1CN(c2nnn[n-]2)CCO1 709025865 1449740176 /nfs/dbraw/zinc/74/01/76/1449740176.db2.gz GEBPRNPNYRZVSG-SSDOTTSWSA-N -1 0 197.242 0.061 10 0 ACAERM C=CC(=O)N1CCC[C@@H]1c1nn[n-]n1 720639026 1449761843 /nfs/dbraw/zinc/76/18/43/1449761843.db2.gz PRZMRHAVZLMPCD-ZCFIWIBFSA-N -1 0 193.210 0.049 10 0 ACAERM CCC(CC)N(CCO)c1nnn[n-]1 693737310 1449762549 /nfs/dbraw/zinc/76/25/49/1449762549.db2.gz AJJNLEOTWPKIDC-UHFFFAOYSA-N -1 0 199.258 0.187 10 0 ACAERM O[C@@H]1CCCC[C@H]1CNc1nnn[n-]1 693757582 1449794137 /nfs/dbraw/zinc/79/41/37/1449794137.db2.gz XCYYZXYLCKIYLL-NKWVEPMBSA-N -1 0 197.242 0.163 10 0 ACAERM CC(C)OCCN(C)c1nnn[n-]1 693754767 1449804864 /nfs/dbraw/zinc/80/48/64/1449804864.db2.gz DTFRSZQJNSFXFF-UHFFFAOYSA-N -1 0 185.231 0.061 10 0 ACAERM CCOCCN(CC)Cc1nn[n-]n1 687715500 1449817187 /nfs/dbraw/zinc/81/71/87/1449817187.db2.gz ZTEKQOYONNIAPK-UHFFFAOYSA-N -1 0 199.258 0.058 10 0 ACAERM CCCN(CC)c1nnn[n-]1 693745346 1449830315 /nfs/dbraw/zinc/83/03/15/1449830315.db2.gz NFEPSUOPNCYHLC-UHFFFAOYSA-N -1 0 155.205 0.436 10 0 ACAERM CCOC[C@H]1CCCN1c1nnn[n-]1 696494308 1449830467 /nfs/dbraw/zinc/83/04/67/1449830467.db2.gz DPWZPLQNGAZEQV-SSDOTTSWSA-N -1 0 197.242 0.205 10 0 ACAERM O=C([O-])CNc1cc(C2CC2)ncn1 107180270 697634757 /nfs/dbraw/zinc/63/47/57/697634757.db2.gz DJMWZZVJKPBBOM-UHFFFAOYSA-N -1 0 193.206 0.851 10 0 ACAERM Cc1nc(C)c(CNc2nnn[n-]2)[nH]1 724694420 1449858836 /nfs/dbraw/zinc/85/88/36/1449858836.db2.gz YLPFLHNTKWJZTC-UHFFFAOYSA-N -1 0 193.214 0.152 10 0 ACAERM CCC(=O)N[C@H](CSC)C(=O)[O-] 139704468 697648159 /nfs/dbraw/zinc/64/81/59/697648159.db2.gz AFKBKIOUVCCKHE-RXMQYKEDSA-N -1 0 191.252 0.329 10 0 ACAERM CCC(=O)N[C@@H](CSC)C(=O)[O-] 139704331 697648486 /nfs/dbraw/zinc/64/84/86/697648486.db2.gz AFKBKIOUVCCKHE-YFKPBYRVSA-N -1 0 191.252 0.329 10 0 ACAERM CCC[C@H]1C[C@H]1Nc1nnn[n-]1 693727833 1449872211 /nfs/dbraw/zinc/87/22/11/1449872211.db2.gz SXEMMBNUNUQQKW-NTSWFWBYSA-N -1 0 167.216 0.800 10 0 ACAERM CO[N-]C(=O)COC(C)C 156117090 697656026 /nfs/dbraw/zinc/65/60/26/697656026.db2.gz DQNAYXMFLILETL-UHFFFAOYSA-N -1 0 147.174 0.089 10 0 ACAERM CCC[C@H](CNc1nnn[n-]1)OCC 705301518 1449884606 /nfs/dbraw/zinc/88/46/06/1449884606.db2.gz AXUUBSSMUJZVDR-SSDOTTSWSA-N -1 0 199.258 0.817 10 0 ACAERM C[C@H]1CCC[C@H]1C(=O)Nc1nn[n-]n1 680199503 1449885424 /nfs/dbraw/zinc/88/54/24/1449885424.db2.gz AVSCXRHIVYIYNE-NTSWFWBYSA-N -1 0 195.226 0.574 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 165522391 697670622 /nfs/dbraw/zinc/67/06/22/697670622.db2.gz UQOHZTNCLUTKGV-HSUXUTPPSA-N -1 0 171.196 0.232 10 0 ACAERM COC[C@@H](C)N(C)[C@@H](C)c1nn[n-]n1 687802621 1449890344 /nfs/dbraw/zinc/89/03/44/1449890344.db2.gz GCJSDDLPYDRNMC-RQJHMYQMSA-N -1 0 199.258 0.227 10 0 ACAERM C=C(Cl)C[C@@H](NC(C)=O)C(=O)[O-] 166848090 697674261 /nfs/dbraw/zinc/67/42/61/697674261.db2.gz DJEVESHGLAOZSQ-ZCFIWIBFSA-N -1 0 191.614 0.718 10 0 ACAERM CN(C[C@@H]1CCCS1)c1nnn[n-]1 718117865 1449893128 /nfs/dbraw/zinc/89/31/28/1449893128.db2.gz IUBUNJDAUGYXAR-LURJTMIESA-N -1 0 199.283 0.532 10 0 ACAERM COC(=O)NCC1(C(=O)[O-])CCC1 168400092 697677458 /nfs/dbraw/zinc/67/74/58/697677458.db2.gz YOELCUISKREYQZ-UHFFFAOYSA-N -1 0 187.195 0.597 10 0 ACAERM CO[C@@H](C)CS(=O)[O-] 199862742 697680979 /nfs/dbraw/zinc/68/09/79/697680979.db2.gz DOHPNOUDQDGJRV-BYPYZUCNSA-N -1 0 138.188 0.243 10 0 ACAERM COC(=O)CCCCCS(=O)[O-] 199721578 697681062 /nfs/dbraw/zinc/68/10/62/697681062.db2.gz KXJPZNMCGBHGMT-UHFFFAOYSA-N -1 0 194.252 0.942 10 0 ACAERM C[C@H](F)CCS(=O)[O-] 199736784 697681166 /nfs/dbraw/zinc/68/11/66/697681166.db2.gz USXCCKZWONTHHS-BYPYZUCNSA-N -1 0 140.179 0.956 10 0 ACAERM C[C@@H](F)CCS(=O)[O-] 199736797 697681194 /nfs/dbraw/zinc/68/11/94/697681194.db2.gz USXCCKZWONTHHS-SCSAIBSYSA-N -1 0 140.179 0.956 10 0 ACAERM CO[C@H](C)CS(=O)[O-] 199862770 697681231 /nfs/dbraw/zinc/68/12/31/697681231.db2.gz DOHPNOUDQDGJRV-SCSAIBSYSA-N -1 0 138.188 0.243 10 0 ACAERM C[C@@H](C(F)F)S(=O)[O-] 199787814 697681234 /nfs/dbraw/zinc/68/12/34/697681234.db2.gz ZSNZSYWKYNDKFE-REOHCLBHSA-N -1 0 144.142 0.862 10 0 ACAERM C[C@@H]1CCCC(=O)N1Cc1nn[n-]n1 685972820 1449913670 /nfs/dbraw/zinc/91/36/70/1449913670.db2.gz DPFBZANGNRIJHT-ZCFIWIBFSA-N -1 0 195.226 0.101 10 0 ACAERM N#CN1CCCC[C@@H]1c1nn[n-]n1 720620998 1449935693 /nfs/dbraw/zinc/93/56/93/1449935693.db2.gz DXAOCKLUSVYKDG-ZCFIWIBFSA-N -1 0 178.199 0.208 10 0 ACAERM CC[C@@H]1OCC[C@H]1C(=O)[N-]OC 300373414 697720024 /nfs/dbraw/zinc/72/00/24/697720024.db2.gz GUXIPNBPZMZTFM-RQJHMYQMSA-N -1 0 173.212 0.479 10 0 ACAERM CO[N-]C(=O)Cc1ccc(F)cn1 307319517 697741341 /nfs/dbraw/zinc/74/13/41/697741341.db2.gz NVLOORNFAOTTJI-UHFFFAOYSA-N -1 0 184.170 0.441 10 0 ACAERM O=C([N-]OC1CCC1)C(F)F 307323141 697742172 /nfs/dbraw/zinc/74/21/72/697742172.db2.gz AJFCJOOJDCFRLI-UHFFFAOYSA-N -1 0 165.139 0.852 10 0 ACAERM CO[N-]C(=O)[C@]1(C)CCOC1 307534044 697746943 /nfs/dbraw/zinc/74/69/43/697746943.db2.gz BDSAXGQBLNPAQO-SSDOTTSWSA-N -1 0 159.185 0.091 10 0 ACAERM CO[N-]C(=O)[C@@]1(C)CCOC1 307534048 697746984 /nfs/dbraw/zinc/74/69/84/697746984.db2.gz BDSAXGQBLNPAQO-ZETCQYMHSA-N -1 0 159.185 0.091 10 0 ACAERM CC[C@@H](C)[C@@H](O)C(=O)[N-]OC 307670620 697748274 /nfs/dbraw/zinc/74/82/74/697748274.db2.gz QPHWXGPOUCJFKU-PHDIDXHHSA-N -1 0 161.201 0.071 10 0 ACAERM CC[C@H](C)[C@H](O)C(=O)[N-]OC 307670622 697748356 /nfs/dbraw/zinc/74/83/56/697748356.db2.gz QPHWXGPOUCJFKU-WDSKDSINSA-N -1 0 161.201 0.071 10 0 ACAERM CC[C@@H](C)[C@H](O)C(=O)[N-]OC 307670621 697748499 /nfs/dbraw/zinc/74/84/99/697748499.db2.gz QPHWXGPOUCJFKU-RITPCOANSA-N -1 0 161.201 0.071 10 0 ACAERM CC[C@H](C)[C@@H](O)C(=O)[N-]OC 307670619 697748555 /nfs/dbraw/zinc/74/85/55/697748555.db2.gz QPHWXGPOUCJFKU-NTSWFWBYSA-N -1 0 161.201 0.071 10 0 ACAERM CCO[N-]C(=O)[C@H](O)[C@@H](C)CC 308144099 697758245 /nfs/dbraw/zinc/75/82/45/697758245.db2.gz JCHIKGHYCLCBCB-NKWVEPMBSA-N -1 0 175.228 0.461 10 0 ACAERM CCO[N-]C(=O)[C@H](OC)C1CC1 308139521 697758437 /nfs/dbraw/zinc/75/84/37/697758437.db2.gz GIXMKNBKFUZBTH-SSDOTTSWSA-N -1 0 173.212 0.479 10 0 ACAERM C(c1nn[n-]n1)[C@H]1CC12CC2 722856689 1449989203 /nfs/dbraw/zinc/98/92/03/1449989203.db2.gz DNDUCTMXQJMMOR-YFKPBYRVSA-N -1 0 150.185 0.542 10 0 ACAERM C[C@H]1CCC[C@@H]1C(=O)Nc1nn[n-]n1 680199506 1449999091 /nfs/dbraw/zinc/99/90/91/1449999091.db2.gz AVSCXRHIVYIYNE-WDSKDSINSA-N -1 0 195.226 0.574 10 0 ACAERM COCC(=O)[N-]OCCSC 378967801 697795678 /nfs/dbraw/zinc/79/56/78/697795678.db2.gz CYBXFEDWNXIPEM-UHFFFAOYSA-N -1 0 179.241 0.044 10 0 ACAERM CC(C)ONC(=O)[C@H]1C[C@@H]1C(=O)[O-] 379134308 697798366 /nfs/dbraw/zinc/79/83/66/697798366.db2.gz CEKVMESIWQDYDM-WDSKDSINSA-N -1 0 187.195 0.163 10 0 ACAERM CSCCO[N-]C(=O)CSC 379260305 697802521 /nfs/dbraw/zinc/80/25/21/697802521.db2.gz MCBSEZNIZDPXOB-UHFFFAOYSA-N -1 0 195.309 0.760 10 0 ACAERM CCOCCO[N-]C(=O)CSC 379325414 697818154 /nfs/dbraw/zinc/81/81/54/697818154.db2.gz CDONYOCKGIOWEP-UHFFFAOYSA-N -1 0 193.268 0.434 10 0 ACAERM CSCC(=O)[N-]OCC(C)(C)O 379330588 697824549 /nfs/dbraw/zinc/82/45/49/697824549.db2.gz CBLSKLFBDLNFPR-UHFFFAOYSA-N -1 0 193.268 0.168 10 0 ACAERM CO[N-]C(=O)COc1ccsc1 379336064 697829590 /nfs/dbraw/zinc/82/95/90/697829590.db2.gz YUUOVPLTDMXHQB-UHFFFAOYSA-N -1 0 187.220 0.805 10 0 ACAERM COCc1cc(=O)n(CC2CC2)[n-]1 379379354 697855056 /nfs/dbraw/zinc/85/50/56/697855056.db2.gz BUAUQNUVSPYFQX-UHFFFAOYSA-N -1 0 182.223 0.631 10 0 ACAERM CCCNC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 379391854 697867266 /nfs/dbraw/zinc/86/72/66/697867266.db2.gz QNQRODKYWCYEQE-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)CNC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 379623182 697906016 /nfs/dbraw/zinc/90/60/16/697906016.db2.gz HPLKLWVRUVKHIP-HTQZYQBOSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)O[N-]C(=O)Cn1ccnc1 382109892 697918393 /nfs/dbraw/zinc/91/83/93/697918393.db2.gz QPJKQJOJEFIYSO-UHFFFAOYSA-N -1 0 183.211 0.339 10 0 ACAERM COC(C)(C)C(=O)[N-]OC(C)C 382106680 697918595 /nfs/dbraw/zinc/91/85/95/697918595.db2.gz PTUSGBNIIVKNRS-UHFFFAOYSA-N -1 0 175.228 0.868 10 0 ACAERM CC(C)OC(=O)N1CC[C@H]1C(=O)[O-] 384650718 697930311 /nfs/dbraw/zinc/93/03/11/697930311.db2.gz IYPMPHFHGRIQHK-LURJTMIESA-N -1 0 187.195 0.690 10 0 ACAERM CC[C@@H]1C[C@H]1C(=O)N(C)[C@@H](C)C(=O)[O-] 387581243 697938257 /nfs/dbraw/zinc/93/82/57/697938257.db2.gz NBJXUUIONONMKG-XLPZGREQSA-N -1 0 199.250 0.964 10 0 ACAERM CC[C@@H]1C[C@H]1C(=O)N(CC)CC(=O)[O-] 387636345 697938409 /nfs/dbraw/zinc/93/84/09/697938409.db2.gz VXLGMGLSOWYWQL-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CCO[N-]C(=O)COC(F)F 388078764 697940872 /nfs/dbraw/zinc/94/08/72/697940872.db2.gz HVRXLLHVZYBXGA-UHFFFAOYSA-N -1 0 169.127 0.293 10 0 ACAERM CCN(C)C(=O)NC/C=C\C(=O)[O-] 388123488 697942599 /nfs/dbraw/zinc/94/25/99/697942599.db2.gz YZNPFWBYOLGZRD-PLNGDYQASA-N -1 0 186.211 0.289 10 0 ACAERM CCN(C)C(=O)NC/C=C/C(=O)[O-] 388123489 697942766 /nfs/dbraw/zinc/94/27/66/697942766.db2.gz YZNPFWBYOLGZRD-SNAWJCMRSA-N -1 0 186.211 0.289 10 0 ACAERM CCO[N-]C(=O)Cc1ccnn1C 388200022 697944850 /nfs/dbraw/zinc/94/48/50/697944850.db2.gz ACBAMUAYOOVHKX-UHFFFAOYSA-N -1 0 183.211 0.030 10 0 ACAERM CCOCC1(C(=O)[N-]OC)CC1 388391951 697958535 /nfs/dbraw/zinc/95/85/35/697958535.db2.gz CTHONTWPSSFELS-UHFFFAOYSA-N -1 0 173.212 0.481 10 0 ACAERM CCC(=O)NOCCOC(C)C 388394511 697959062 /nfs/dbraw/zinc/95/90/62/697959062.db2.gz GGUBLFKQKTZAAY-UHFFFAOYSA-N -1 0 175.228 0.869 10 0 ACAERM C[C@H](CC(=O)[O-])NC(=O)/C=C\C1CC1 389007802 698003792 /nfs/dbraw/zinc/00/37/92/698003792.db2.gz AIBRKCNYSKDXFA-IQXGSHKSSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@@H](CC(=O)[O-])NC(=O)/C=C\C1CC1 389007803 698003858 /nfs/dbraw/zinc/00/38/58/698003858.db2.gz AIBRKCNYSKDXFA-MJSGSUOKSA-N -1 0 197.234 0.932 10 0 ACAERM COCCCO[N-]C(=O)CSC 393340076 698017255 /nfs/dbraw/zinc/01/72/55/698017255.db2.gz XZDJAHNTJWGEAW-UHFFFAOYSA-N -1 0 193.268 0.434 10 0 ACAERM C/C=C/CNC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 397012195 698038114 /nfs/dbraw/zinc/03/81/14/698038114.db2.gz FDGXHYNEPBHEGX-YEMZYZDBSA-N -1 0 197.234 0.790 10 0 ACAERM C/C=C\CNC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 397012187 698038185 /nfs/dbraw/zinc/03/81/85/698038185.db2.gz FDGXHYNEPBHEGX-OUZXLXBKSA-N -1 0 197.234 0.790 10 0 ACAERM O=C([N-]N1CCCC1)C(F)F 606249463 698046251 /nfs/dbraw/zinc/04/62/51/698046251.db2.gz GIGRARLQTLNBHM-UHFFFAOYSA-N -1 0 164.155 0.379 10 0 ACAERM O=C([O-])C1CC(Nc2ncccn2)C1 606266790 698049506 /nfs/dbraw/zinc/04/95/06/698049506.db2.gz BRPCGEXKVIVHPT-UHFFFAOYSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])[C@H]1C[C@H](Nc2ncccn2)C1 606266789 698049557 /nfs/dbraw/zinc/04/95/57/698049557.db2.gz BRPCGEXKVIVHPT-LJGSYFOKSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])C1CN(c2ccncc2F)C1 606269821 698050271 /nfs/dbraw/zinc/05/02/71/698050271.db2.gz RCJBGZVJNLTSHS-UHFFFAOYSA-N -1 0 196.181 0.742 10 0 ACAERM CNC(=O)C1(C(=O)[O-])C(C)(C)C1(C)C 606273903 698051255 /nfs/dbraw/zinc/05/12/55/698051255.db2.gz HVNBIEPBIBPKJR-UHFFFAOYSA-N -1 0 199.250 0.869 10 0 ACAERM Cc1cc(C(=O)[O-])oc1C(=O)N(C)C 717224066 698062108 /nfs/dbraw/zinc/06/21/08/698062108.db2.gz QYLFIWVUMDIGSC-UHFFFAOYSA-N -1 0 197.190 0.988 10 0 ACAERM COC(=O)N1CC[C@@H]2[C@H](C1)[C@H]2C(=O)[O-] 721764926 698069245 /nfs/dbraw/zinc/06/92/45/698069245.db2.gz SGPRVPZBBINPJX-VQVTYTSYSA-N -1 0 199.206 0.405 10 0 ACAERM COC(=O)N1CC[C@@H]2[C@H](C1)[C@@H]2C(=O)[O-] 721764920 698069469 /nfs/dbraw/zinc/06/94/69/698069469.db2.gz SGPRVPZBBINPJX-DSYKOEDSSA-N -1 0 199.206 0.405 10 0 ACAERM CCC(=O)N1CC[C@@H]2[C@H](C(=O)[O-])[C@@H]2C1 721274954 698069541 /nfs/dbraw/zinc/06/95/41/698069541.db2.gz OEZHJSCVENEVSI-OOZYFLPDSA-N -1 0 197.234 0.576 10 0 ACAERM CCC(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1 722450234 698071303 /nfs/dbraw/zinc/07/13/03/698071303.db2.gz WZXYXWXSZBCKEE-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CCO[N-]C(=O)c1cccn(C)c1=O 729284003 698081621 /nfs/dbraw/zinc/08/16/21/698081621.db2.gz OWNZCJHQQNYXGZ-UHFFFAOYSA-N -1 0 196.206 0.067 10 0 ACAERM CCO[N-]C(=O)[C@](C)(CC)CO 847312510 698124011 /nfs/dbraw/zinc/12/40/11/698124011.db2.gz NSVUNWGDVKWUNS-MRVPVSSYSA-N -1 0 175.228 0.463 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)NCC(C)(C)F 902261920 698166194 /nfs/dbraw/zinc/16/61/94/698166194.db2.gz QRTSVLRCEFMKSI-YFKPBYRVSA-N -1 0 191.202 0.571 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)NCC(C)(C)F 902261919 698166196 /nfs/dbraw/zinc/16/61/96/698166196.db2.gz QRTSVLRCEFMKSI-RXMQYKEDSA-N -1 0 191.202 0.571 10 0 ACAERM CCO[N-]C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 929711123 698180279 /nfs/dbraw/zinc/18/02/79/698180279.db2.gz ADMCMOOOVBXHAC-DMAGGPPCSA-N -1 0 197.234 0.478 10 0 ACAERM CCc1nc(=NCC2COC2)s[n-]1 528225622 325656336 /nfs/dbraw/zinc/65/63/36/325656336.db2.gz JNFZFJHCCWKVIG-UHFFFAOYSA-N -1 0 199.279 0.581 10 0 ACAERM C[C@@H]1CCCN(c2nc(=O)cn[n-]2)C1 26443439 132176858 /nfs/dbraw/zinc/17/68/58/132176858.db2.gz UMDZQYSXHZDIKI-SSDOTTSWSA-N -1 0 194.238 0.401 10 0 ACAERM CC1CCN(c2nc(=O)cn[n-]2)CC1 26443437 132176864 /nfs/dbraw/zinc/17/68/64/132176864.db2.gz ZXVQBNQFTCTWTO-UHFFFAOYSA-N -1 0 194.238 0.401 10 0 ACAERM C[C@H]1CCCN(c2nc(=O)cn[n-]2)C1 26443442 132176966 /nfs/dbraw/zinc/17/69/66/132176966.db2.gz UMDZQYSXHZDIKI-ZETCQYMHSA-N -1 0 194.238 0.401 10 0 ACAERM NN1CC[C@H](C(=O)[O-])c2ccccc21 39083829 132190842 /nfs/dbraw/zinc/19/08/42/132190842.db2.gz VQOZKNUCLDPRGT-QMMMGPOBSA-N -1 0 192.218 0.939 10 0 ACAERM NN1CC[C@@H](C(=O)[O-])c2ccccc21 39083827 132190870 /nfs/dbraw/zinc/19/08/70/132190870.db2.gz VQOZKNUCLDPRGT-MRVPVSSYSA-N -1 0 192.218 0.939 10 0 ACAERM O=C([O-])/C=C\[C@H]1CCOC1 144709334 133421770 /nfs/dbraw/zinc/42/17/70/133421770.db2.gz KMUGSVLWKSIBEG-UDIFJAKLSA-N -1 0 142.154 0.664 10 0 ACAERM O=C([O-])/C=C\[C@@H]1CCOC1 144709162 133421821 /nfs/dbraw/zinc/42/18/21/133421821.db2.gz KMUGSVLWKSIBEG-KERABAKMSA-N -1 0 142.154 0.664 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)C(C)(C)C(=O)[O-] 215201031 136416553 /nfs/dbraw/zinc/41/65/53/136416553.db2.gz NMLXOMVNZZOOIQ-NTSWFWBYSA-N -1 0 185.223 0.622 10 0 ACAERM O=c1nc2ccc(Cl)cc2[n+]([O-])[n-]1 18724 342923970 /nfs/dbraw/zinc/92/39/70/342923970.db2.gz DPUQPGUHZJMJFM-UHFFFAOYSA-N -1 0 197.581 0.622 10 0 ACAERM NC(=O)CNc1ccccc1C(=O)[O-] 1757425 342963788 /nfs/dbraw/zinc/96/37/88/342963788.db2.gz KUOJUHNHROAKAP-UHFFFAOYSA-N -1 0 194.190 0.282 10 0 ACAERM CN(CO)C(=S)[S-] 2005595 342966206 /nfs/dbraw/zinc/96/62/06/342966206.db2.gz UOULMNPQNCAUDL-UHFFFAOYSA-N -1 0 137.229 0.083 10 0 ACAERM Cc1cc(C(=O)[O-])cc(N)c1N 2513731 342973651 /nfs/dbraw/zinc/97/36/51/342973651.db2.gz HDCLYEHDPHCZBP-UHFFFAOYSA-N -1 0 166.180 0.858 10 0 in-vitro ACAERM Nc1ccc(C(=O)[O-])c(CO)c1 3633230 342982722 /nfs/dbraw/zinc/98/27/22/342982722.db2.gz UCFULEBBUFWQMZ-UHFFFAOYSA-N -1 0 167.164 0.459 10 0 ACAERM O=C([O-])c1ccc(CO)cc1O 4655020 342993521 /nfs/dbraw/zinc/99/35/21/342993521.db2.gz DSQWHAJLUOQMFI-UHFFFAOYSA-N -1 0 168.148 0.583 10 0 in-vitro ACAERM Nc1cc([N+](=O)[O-])cc(O)c1C(=O)[O-] 5161623 342999620 /nfs/dbraw/zinc/99/96/20/342999620.db2.gz GCRDMLNPZBHKGD-UHFFFAOYSA-N -1 0 198.134 0.581 10 0 ACAERM C[S@](=O)C(C)(C)C(=O)[O-] 5434487 343002822 /nfs/dbraw/zinc/00/28/22/343002822.db2.gz HHHMVNNQYMVCJA-SECBINFHSA-N -1 0 150.199 0.228 10 0 ACAERM S=c1[n-]nc2ncccn12 6599364 343015543 /nfs/dbraw/zinc/01/55/43/343015543.db2.gz SBSUJROHJRDMQY-UHFFFAOYSA-N -1 0 152.182 0.413 10 0 ACAERM CNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] 19094094 343051546 /nfs/dbraw/zinc/05/15/46/343051546.db2.gz HSZWGVYHRFLVDX-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM CNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] 19094096 343051548 /nfs/dbraw/zinc/05/15/48/343051548.db2.gz HSZWGVYHRFLVDX-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM NN[C@@H](Cc1ccccc1)C(=O)[O-] 19167368 343051563 /nfs/dbraw/zinc/05/15/63/343051563.db2.gz KHZVLGLEHBZEPO-QMMMGPOBSA-N -1 0 180.207 0.146 10 0 ACAERM CC[C@H](C)[C@@H](NC(=O)OC)C(=O)[O-] 19815963 343061537 /nfs/dbraw/zinc/06/15/37/343061537.db2.gz LVKROKMNCYTCHK-NTSWFWBYSA-N -1 0 189.211 0.842 10 0 ACAERM Cc1nn(CC(=O)[O-])c(N)c1C 24219708 343085258 /nfs/dbraw/zinc/08/52/58/343085258.db2.gz RIEPHVBIBXIGLB-UHFFFAOYSA-N -1 0 169.184 0.167 10 0 ACAERM CC[C@](C)(NC(=O)NC)C(=O)[O-] 22177539 343080392 /nfs/dbraw/zinc/08/03/92/343080392.db2.gz LYFNCQXXVZPAOZ-ZETCQYMHSA-N -1 0 174.200 0.169 10 0 ACAERM Cc1n[nH]cc1C=CC(=O)[O-] 26547183 343090312 /nfs/dbraw/zinc/09/03/12/343090312.db2.gz UXJHBAFVYMAFTL-NSCUHMNNSA-N -1 0 152.153 0.816 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)CO 27998455 343091905 /nfs/dbraw/zinc/09/19/05/343091905.db2.gz QSMSJHRQUBQMKD-WHFBIAKZSA-N -1 0 132.159 0.336 10 0 ACAERM Cc1nc(C)c(C(=O)[O-])cc1N 31892769 343094253 /nfs/dbraw/zinc/09/42/53/343094253.db2.gz GJXODKBJQSMQDE-UHFFFAOYSA-N -1 0 166.180 0.979 10 0 ACAERM Cc1c(O)cccc1S(=O)(=O)[O-] 33986426 343108663 /nfs/dbraw/zinc/10/86/63/343108663.db2.gz BZOVBIIWPDQIHF-UHFFFAOYSA-N -1 0 188.204 0.947 10 0 ACAERM O=C([O-])C[C@@H]1CCC[C@H]2CC(=O)N[C@H]12 34084928 343110319 /nfs/dbraw/zinc/11/03/19/343110319.db2.gz YEAWRGPCQQLIAW-BYULHYEWSA-N -1 0 197.234 0.766 10 0 ACAERM CCn1[n-]c2c(=S)[nH]cnc2c1=O 34311371 343116404 /nfs/dbraw/zinc/11/64/04/343116404.db2.gz KASLFXPGLWDVAC-UHFFFAOYSA-N -1 0 196.235 0.841 10 0 ACAERM COC(=O)[C@@H]1CCCC=C1C(=O)[O-] 34618544 343123731 /nfs/dbraw/zinc/12/37/31/343123731.db2.gz AHKUAFNWSYYWPI-SSDOTTSWSA-N -1 0 184.191 0.971 10 0 ACAERM CCC(C)(C)c1n[nH]c(=O)[n-]1 34626161 343124069 /nfs/dbraw/zinc/12/40/69/343124069.db2.gz ZNBBNLLYGWLUJS-UHFFFAOYSA-N -1 0 155.201 0.786 10 0 ACAERM CO[C@H](Cc1cccc(N)c1)C(=O)[O-] 34842141 343125694 /nfs/dbraw/zinc/12/56/94/343125694.db2.gz LQHYVIJCJOSMCM-SECBINFHSA-N -1 0 195.218 0.911 10 0 ACAERM CO[C@@H](Cc1cccc(N)c1)C(=O)[O-] 34842140 343125696 /nfs/dbraw/zinc/12/56/96/343125696.db2.gz LQHYVIJCJOSMCM-VIFPVBQESA-N -1 0 195.218 0.911 10 0 ACAERM CC(C)[C@H](C)N1C[C@@H](C(=O)[O-])CC1=O 34958797 343126248 /nfs/dbraw/zinc/12/62/48/343126248.db2.gz FGLNLUAGJCLLPE-YUMQZZPRSA-N -1 0 199.250 0.964 10 0 ACAERM CCc1cc(C(=O)[O-])c(=O)[nH]c1C 34501142 343120675 /nfs/dbraw/zinc/12/06/75/343120675.db2.gz UFEXUUNRWLGQRS-UHFFFAOYSA-N -1 0 181.191 0.944 10 0 ACAERM Cc1cccnc1NC(=O)C(=O)[O-] 35320557 343131913 /nfs/dbraw/zinc/13/19/13/343131913.db2.gz XKFLAFWURDVKFZ-UHFFFAOYSA-N -1 0 180.163 0.413 10 0 ACAERM C[C@@H](C(=O)[O-])N1C[C@@H](C)OC[C@H]1C 35787914 343139730 /nfs/dbraw/zinc/13/97/30/343139730.db2.gz BJJFGLSFWBGWOT-PRJMDXOYSA-N -1 0 187.239 0.569 10 0 ACAERM CC(C)OC(=O)c1[nH]cnc1C(=O)[O-] 36478033 343146335 /nfs/dbraw/zinc/14/63/35/343146335.db2.gz NBVIKZNHOCPPSX-UHFFFAOYSA-N -1 0 198.178 0.673 10 0 ACAERM CC[S@@](=O)[C@@H](C)C(=O)[O-] 37922481 343181442 /nfs/dbraw/zinc/18/14/42/343181442.db2.gz KWCBDAZJSUJPSA-IGJIYHIXSA-N -1 0 150.199 0.228 10 0 ACAERM Cc1cc2sc(=O)nc-2[n-]n1 38174772 343185655 /nfs/dbraw/zinc/18/56/55/343185655.db2.gz VSXALNAJXCWELK-UHFFFAOYSA-N -1 0 167.193 0.688 10 0 ACAERM CNC(=O)c1ccc(C(=O)[O-])cc1N 38812019 343190879 /nfs/dbraw/zinc/19/08/79/343190879.db2.gz AYDBUUJTDCFLDL-UHFFFAOYSA-N -1 0 194.190 0.327 10 0 ACAERM Cc1cn2cc(CC(=O)[O-])nc2cn1 38996443 343193114 /nfs/dbraw/zinc/19/31/14/343193114.db2.gz WUSSIIORTYEVQR-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Cc1ncc(C)c(C(=O)[O-])n1 39057576 343194669 /nfs/dbraw/zinc/19/46/69/343194669.db2.gz KIVBPBLMMSLLDY-UHFFFAOYSA-N -1 0 152.153 0.792 10 0 ACAERM Cc1cn2nc(C(=O)[O-])cc2[nH]1 39058473 343194671 /nfs/dbraw/zinc/19/46/71/343194671.db2.gz HUGWJVVPWKFLRQ-UHFFFAOYSA-N -1 0 165.152 0.669 10 0 ACAERM Cc1cn2nc([O-])nc2s1 39059662 343195177 /nfs/dbraw/zinc/19/51/77/343195177.db2.gz WWJVAQPMIIYMKY-UHFFFAOYSA-N -1 0 155.182 0.805 10 0 ACAERM C[C@H]1S[C@@H](C(=O)[O-])CC1=O 39066955 343195809 /nfs/dbraw/zinc/19/58/09/343195809.db2.gz GGYOOAUIBHYUIU-NQXXGFSBSA-N -1 0 160.194 0.534 10 0 ACAERM C[C@H](O)c1ncccc1C(=O)[O-] 39072087 343196310 /nfs/dbraw/zinc/19/63/10/343196310.db2.gz VTNMPYLZOCKDOJ-YFKPBYRVSA-N -1 0 167.164 0.833 10 0 ACAERM C[C@H](O)c1ccc(C(=O)[O-])cn1 39072167 343196325 /nfs/dbraw/zinc/19/63/25/343196325.db2.gz XJBOOAAPQZZFKM-YFKPBYRVSA-N -1 0 167.164 0.833 10 0 ACAERM CC(C)[C@@](C)(C(N)=O)C(=O)[O-] 39135524 343204159 /nfs/dbraw/zinc/20/41/59/343204159.db2.gz UZDCGZBMZCSBAN-ZETCQYMHSA-N -1 0 159.185 0.219 10 0 ACAERM O=C([O-])c1ccccc1CNO 39208544 343206068 /nfs/dbraw/zinc/20/60/68/343206068.db2.gz DQXRXTQYEAOQOQ-UHFFFAOYSA-N -1 0 167.164 0.864 10 0 ACAERM Nc1nc2nc(C(=O)[O-])ccc2o1 39206619 343206111 /nfs/dbraw/zinc/20/61/11/343206111.db2.gz LGBHBNKLYJADHB-UHFFFAOYSA-N -1 0 179.135 0.503 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCS(=O)(=O)C1 40217370 343215895 /nfs/dbraw/zinc/21/58/95/343215895.db2.gz UBBSCUBPTFFFEU-WDSKDSINSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@H](CC(=O)[O-])Nc1ccncn1 40862629 343223615 /nfs/dbraw/zinc/22/36/15/343223615.db2.gz JETGFSKVSKSEMM-ZCFIWIBFSA-N -1 0 181.195 0.752 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[S@@](C)=O 40960300 343225321 /nfs/dbraw/zinc/22/53/21/343225321.db2.gz WQWJJCCJELGZQH-FWOIEVBISA-N -1 0 164.226 0.474 10 0 ACAERM CC[C@H](C(=O)[O-])[S@](C)=O 40960431 343225323 /nfs/dbraw/zinc/22/53/23/343225323.db2.gz RDVCMWVJFCGIBP-ALFREKQPSA-N -1 0 150.199 0.228 10 0 ACAERM CC[S@](=O)[C@H](C)CC(=O)[O-] 40957562 343225331 /nfs/dbraw/zinc/22/53/31/343225331.db2.gz OLUAKQVVPVSKHV-GPXNAGAYSA-N -1 0 164.226 0.618 10 0 ACAERM Cc1cc(-c2n[nH]c(=O)[n-]2)ccc1N 42040468 343236992 /nfs/dbraw/zinc/23/69/92/343236992.db2.gz MMDYENWMUZMXNM-UHFFFAOYSA-N -1 0 190.206 0.656 10 0 ACAERM C[C@H](C(=O)[O-])N1CCOCC1(C)C 42462429 343243960 /nfs/dbraw/zinc/24/39/60/343243960.db2.gz VIDKMVVKBRTOEJ-SSDOTTSWSA-N -1 0 187.239 0.570 10 0 ACAERM CC[C@@H](C)[C@H](C)N1C(=O)[N-]C(=O)C1=O 42558221 343247441 /nfs/dbraw/zinc/24/74/41/343247441.db2.gz OCVYQSFGGBEXRD-RITPCOANSA-N -1 0 198.222 0.499 10 0 ACAERM CC(C)Nc1ncc(C(=O)[O-])c(=O)[nH]1 45817360 343272530 /nfs/dbraw/zinc/27/25/30/343272530.db2.gz GKUXNXCLZQOXQA-UHFFFAOYSA-N -1 0 197.194 0.288 10 0 ACAERM CCn1cc(C(=O)[O-])c(=O)cc1C 49888642 343277346 /nfs/dbraw/zinc/27/73/46/343277346.db2.gz UOCKZXIOTNFZSN-UHFFFAOYSA-N -1 0 181.191 0.875 10 0 ACAERM CN(C(=O)C(=O)[O-])c1cccc(F)c1 50010761 343277659 /nfs/dbraw/zinc/27/76/59/343277659.db2.gz QVTAGKDMJIXDLB-UHFFFAOYSA-N -1 0 197.165 0.873 10 0 ACAERM CN(C(=O)C(=O)[O-])c1ccccc1F 50010752 343277692 /nfs/dbraw/zinc/27/76/92/343277692.db2.gz DBGKPXHLTGDQTB-UHFFFAOYSA-N -1 0 197.165 0.873 10 0 ACAERM Cc1nc(=O)[nH]c(C)c1[C@@H](C)C(=O)[O-] 50288603 343281104 /nfs/dbraw/zinc/28/11/04/343281104.db2.gz ILGINAXOWNQYPN-SCSAIBSYSA-N -1 0 196.206 0.575 10 0 ACAERM Cc1n[nH]c(C)c1NC(=O)CC(=O)[O-] 50916454 343287120 /nfs/dbraw/zinc/28/71/20/343287120.db2.gz ZORNJJLCJDHPFH-UHFFFAOYSA-N -1 0 197.194 0.440 10 0 ACAERM C[C@H](NC(=O)N[C@@H]1C[C@@H]1C)C(=O)[O-] 52296776 343305273 /nfs/dbraw/zinc/30/52/73/343305273.db2.gz CFDXFVNWKDSDPA-HCWXCVPCSA-N -1 0 186.211 0.167 10 0 ACAERM COCCc1n[n-]c(=S)o1 53731494 343315511 /nfs/dbraw/zinc/31/55/11/343315511.db2.gz RGVPFGCNHSSGOF-UHFFFAOYSA-N -1 0 160.198 0.921 10 0 ACAERM NN=c1[n-]c(C[C@@H]2CCCO2)no1 53751300 343315817 /nfs/dbraw/zinc/31/58/17/343315817.db2.gz KWVXHBRSZODBSM-YFKPBYRVSA-N -1 0 184.199 0.077 10 0 ACAERM O=c1nc(Cc2ccccn2)[n-]o1 53751252 343315823 /nfs/dbraw/zinc/31/58/23/343315823.db2.gz ADVHIURBIWESES-UHFFFAOYSA-N -1 0 177.163 0.761 10 0 ACAERM CC(C)c1noc(=NN)[n-]1 53751297 343315827 /nfs/dbraw/zinc/31/58/27/343315827.db2.gz GGTQDDBURNQGNL-UHFFFAOYSA-N -1 0 142.162 0.479 10 0 ACAERM CCCc1noc(=NN)[n-]1 53751312 343315830 /nfs/dbraw/zinc/31/58/30/343315830.db2.gz XJEPIKYSYBAHAV-UHFFFAOYSA-N -1 0 142.162 0.308 10 0 ACAERM NN=c1[n-]c(Cc2ccncc2)no1 53751317 343315831 /nfs/dbraw/zinc/31/58/31/343315831.db2.gz YOIBWFLOPCIAAM-UHFFFAOYSA-N -1 0 191.194 0.341 10 0 ACAERM CC(C)(C)c1noc(=NN)[n-]1 53751288 343315834 /nfs/dbraw/zinc/31/58/34/343315834.db2.gz QISWQUZAAOMJIM-UHFFFAOYSA-N -1 0 156.189 0.653 10 0 ACAERM NN=c1[n-]c(-c2ccccn2)no1 53751380 343315842 /nfs/dbraw/zinc/31/58/42/343315842.db2.gz VEKHAZKRRPQBJR-UHFFFAOYSA-N -1 0 177.167 0.417 10 0 ACAERM O=c1nc(Cc2cccnc2)[n-]o1 53751238 343315849 /nfs/dbraw/zinc/31/58/49/343315849.db2.gz SGAZEPAHWAZEEA-UHFFFAOYSA-N -1 0 177.163 0.761 10 0 ACAERM NN=c1[n-]c(C2CC2)no1 53751294 343315938 /nfs/dbraw/zinc/31/59/38/343315938.db2.gz FWXQJWPDWXNUCZ-UHFFFAOYSA-N -1 0 140.146 0.233 10 0 ACAERM NN=c1[n-]c(Cc2cccnc2)no1 53751320 343315994 /nfs/dbraw/zinc/31/59/94/343315994.db2.gz KPBRZQQXWXWSEK-UHFFFAOYSA-N -1 0 191.194 0.341 10 0 ACAERM NN=c1[n-]c(C[C@H]2CCCO2)no1 53751299 343316022 /nfs/dbraw/zinc/31/60/22/343316022.db2.gz KWVXHBRSZODBSM-RXMQYKEDSA-N -1 0 184.199 0.077 10 0 ACAERM CN(C)c1nccnc1C(=O)[O-] 54532593 343326011 /nfs/dbraw/zinc/32/60/11/343326011.db2.gz VJRIFUKQTWIXCX-UHFFFAOYSA-N -1 0 167.168 0.241 10 0 ACAERM C[C@H](CN1CCCNC1=O)C(=O)[O-] 54335288 343321158 /nfs/dbraw/zinc/32/11/58/343321158.db2.gz XSGFILCVPRQHPA-ZCFIWIBFSA-N -1 0 186.211 0.122 10 0 ACAERM Cc1cc2nnc(C(=O)[O-])n2cn1 58021494 343338599 /nfs/dbraw/zinc/33/85/99/343338599.db2.gz NPOMXBHQCOXLPZ-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM CN(c1cnccn1)C(C)(C)C(=O)[O-] 61171340 343355558 /nfs/dbraw/zinc/35/55/58/343355558.db2.gz WFDILEZCBFTDGT-UHFFFAOYSA-N -1 0 195.222 0.776 10 0 ACAERM CCCN1C(=O)CC[C@H]1C(=O)[O-] 61447305 343356675 /nfs/dbraw/zinc/35/66/75/343356675.db2.gz DNUSZWLXMXMKIT-LURJTMIESA-N -1 0 171.196 0.472 10 0 ACAERM O=C([O-])[C@]1(O)CCCSC1 61589235 343357445 /nfs/dbraw/zinc/35/74/45/343357445.db2.gz MJKHJMODQCOBDX-LURJTMIESA-N -1 0 162.210 0.329 10 0 ACAERM O=c1nc(-n2ccnc2)nc(Cl)[n-]1 61520482 343357495 /nfs/dbraw/zinc/35/74/95/343357495.db2.gz JYMKMAFAQALSPO-UHFFFAOYSA-N -1 0 197.585 0.416 10 0 ACAERM O=c1[n-][nH]c(=S)n1CC(F)(F)F 61591611 343357982 /nfs/dbraw/zinc/35/79/82/343357982.db2.gz MMYQMDKYWXYAAR-UHFFFAOYSA-N -1 0 199.157 0.422 10 0 ACAERM Cc1ccc(=O)n(C[C@H](C)C(=O)[O-])n1 61810118 343363923 /nfs/dbraw/zinc/36/39/23/343363923.db2.gz RBTLJWUZLFBRLR-LURJTMIESA-N -1 0 196.206 0.272 10 0 ACAERM Cc1ccc(=O)n(C[C@@H](C)C(=O)[O-])n1 61810114 343363941 /nfs/dbraw/zinc/36/39/41/343363941.db2.gz RBTLJWUZLFBRLR-ZCFIWIBFSA-N -1 0 196.206 0.272 10 0 ACAERM CCC1(C(=O)[O-])CCN(C=O)CC1 62844857 343383725 /nfs/dbraw/zinc/38/37/25/343383725.db2.gz PXNXNFKYCIWVAI-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@]1(C(=O)[O-])CCCN(C=O)C1 62869406 343383956 /nfs/dbraw/zinc/38/39/56/343383956.db2.gz XCTKPTBOWZQESM-QMMMGPOBSA-N -1 0 171.196 0.330 10 0 ACAERM Cc1cnnn1[C@H](C)C(=O)[O-] 62429841 343373887 /nfs/dbraw/zinc/37/38/87/343373887.db2.gz QIRWYAKDBPGSFE-RXMQYKEDSA-N -1 0 155.157 0.232 10 0 ACAERM COC(=O)Nc1nccnc1C(=O)[O-] 63216325 343406651 /nfs/dbraw/zinc/40/66/51/343406651.db2.gz HNMPJYSHBCNICA-UHFFFAOYSA-N -1 0 197.150 0.353 10 0 ACAERM O=C([O-])/C=C1/CCCS(=O)(=O)C1 68939357 343415739 /nfs/dbraw/zinc/41/57/39/343415739.db2.gz MHGUCEKDNYXSIF-XQRVVYSFSA-N -1 0 190.220 0.206 10 0 ACAERM O=C([O-])c1cn(-c2nncs2)cn1 69967987 343462013 /nfs/dbraw/zinc/46/20/13/343462013.db2.gz YLTOYDWPGSQYRG-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM CO[N-]C(=O)Cn1nc(C)cc1C 70267338 343485517 /nfs/dbraw/zinc/48/55/17/343485517.db2.gz QLOIVOXPSVYUHY-UHFFFAOYSA-N -1 0 183.211 0.178 10 0 ACAERM CC(C)NC(=O)N1CC(C(=O)[O-])C1 70569381 343494588 /nfs/dbraw/zinc/49/45/88/343494588.db2.gz OWAXDKMKZJPIDK-UHFFFAOYSA-N -1 0 186.211 0.121 10 0 ACAERM Cc1nc(Cc2n[nH]c(=O)[n-]2)cs1 70584046 343496626 /nfs/dbraw/zinc/49/66/26/343496626.db2.gz UXLREFCPXCVLTJ-UHFFFAOYSA-N -1 0 196.235 0.454 10 0 ACAERM C[C@@]1(c2cnccn2)C[C@@H]1C(=O)[O-] 70480087 343487832 /nfs/dbraw/zinc/48/78/32/343487832.db2.gz MRUVUTOEWYJILE-HZGVNTEJSA-N -1 0 178.191 0.839 10 0 ACAERM C[C@H]1CC[C@](NC=O)(C(=O)[O-])C1 70764223 343529122 /nfs/dbraw/zinc/52/91/22/343529122.db2.gz ZVZUCQVCSXDSRC-POYBYMJQSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@H]1CC[C@](NC=O)(C(=O)[O-])C1 70764222 343529281 /nfs/dbraw/zinc/52/92/81/343529281.db2.gz ZVZUCQVCSXDSRC-HTRCEHHLSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H]1CC[C@@](C(=O)[O-])(N(C)C=O)C1 70764199 343529300 /nfs/dbraw/zinc/52/93/00/343529300.db2.gz MJKCNTUEZTUKRQ-IONNQARKSA-N -1 0 185.223 0.718 10 0 ACAERM C=CC(=O)Nc1cc(C(=O)[O-])n[nH]1 70821149 343533405 /nfs/dbraw/zinc/53/34/05/343533405.db2.gz UQPIRQVNUGRELS-UHFFFAOYSA-N -1 0 181.151 0.232 10 0 ACAERM Cc1cnn(C[C@@](C)(O)C(=O)[O-])c1 70713823 343526442 /nfs/dbraw/zinc/52/64/42/343526442.db2.gz ICZGTFLYGZXHPX-MRVPVSSYSA-N -1 0 184.195 0.027 10 0 ACAERM O=C([O-])c1ccn(-c2ccncn2)n1 70707917 343526446 /nfs/dbraw/zinc/52/64/46/343526446.db2.gz IHSSXCXQCHYXHF-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1ccn(-c2nncs2)n1 70708001 343526455 /nfs/dbraw/zinc/52/64/55/343526455.db2.gz AOAPZOMHRGRVTD-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM CCO[C@H](C)c1nc(=O)o[n-]1 70832778 343535376 /nfs/dbraw/zinc/53/53/76/343535376.db2.gz ZEDIKWPABBZRIK-SCSAIBSYSA-N -1 0 158.157 0.460 10 0 ACAERM O=C([O-])c1cc(-n2cccc2)[nH]n1 70821125 343533447 /nfs/dbraw/zinc/53/34/47/343533447.db2.gz MUFBGGJWAQLNKZ-UHFFFAOYSA-N -1 0 177.163 0.899 10 0 ACAERM CCO[C@H](C)c1noc(=NN)[n-]1 70833218 343535249 /nfs/dbraw/zinc/53/52/49/343535249.db2.gz ZATYZYIOUNVHNT-SCSAIBSYSA-N -1 0 172.188 0.453 10 0 ACAERM CCO[C@@H](C)c1n[nH]c(=O)[n-]1 70833793 343535334 /nfs/dbraw/zinc/53/53/34/343535334.db2.gz MTZUGVQUMOROGD-BYPYZUCNSA-N -1 0 157.173 0.196 10 0 ACAERM CCO[C@@H](C)c1noc(=NN)[n-]1 70833215 343535345 /nfs/dbraw/zinc/53/53/45/343535345.db2.gz ZATYZYIOUNVHNT-BYPYZUCNSA-N -1 0 172.188 0.453 10 0 ACAERM CC(C)N1CCO[C@@H](C)[C@H]1C(=O)[O-] 71478219 343553496 /nfs/dbraw/zinc/55/34/96/343553496.db2.gz LVGVVKCOGMIKAA-YUMQZZPRSA-N -1 0 187.239 0.569 10 0 ACAERM CC(C)N1CCO[C@H](C)[C@@H]1C(=O)[O-] 71478213 343553502 /nfs/dbraw/zinc/55/35/02/343553502.db2.gz LVGVVKCOGMIKAA-HTQZYQBOSA-N -1 0 187.239 0.569 10 0 ACAERM O=C([O-])/C=C1/CCOC1 70962679 343544912 /nfs/dbraw/zinc/54/49/12/343544912.db2.gz YCHOYEGBWMESCS-HYXAFXHYSA-N -1 0 128.127 0.418 10 0 ACAERM Cc1ccncc1-n1nn[n-]c1=S 70959047 343544936 /nfs/dbraw/zinc/54/49/36/343544936.db2.gz UJXXHVIDTMMRMA-UHFFFAOYSA-N -1 0 193.235 0.654 10 0 ACAERM Cc1ccncc1NC(=O)C(=O)[O-] 70959620 343544948 /nfs/dbraw/zinc/54/49/48/343544948.db2.gz SPVUVQAXVIULFH-UHFFFAOYSA-N -1 0 180.163 0.413 10 0 ACAERM S=c1[n-]nnn1[C@@H]1CCCOC1 71023436 343548935 /nfs/dbraw/zinc/54/89/35/343548935.db2.gz YZMSRPRTWULZCY-RXMQYKEDSA-N -1 0 186.240 0.313 10 0 ACAERM O=S(=O)([O-])c1nc2c([nH]1)CCC2 72417319 343570390 /nfs/dbraw/zinc/57/03/90/343570390.db2.gz BRVAZUWRYSKBEQ-UHFFFAOYSA-N -1 0 188.208 0.145 10 0 ACAERM CN(C)C=C1NC(=O)[N-]C1=O 72416148 343570400 /nfs/dbraw/zinc/57/04/00/343570400.db2.gz RPCXXXYDFJIVQU-ONEGZZNKSA-N -1 0 155.157 0.069 10 0 ACAERM CC(C)(C)N(CCO)C(=O)[O-] 78071002 343581933 /nfs/dbraw/zinc/58/19/33/343581933.db2.gz TWXGZMSQYZMCKG-UHFFFAOYSA-N -1 0 161.201 0.757 10 0 ACAERM CCC(=O)N(C)[C@H](C(=O)[O-])C(C)C 82242039 343596458 /nfs/dbraw/zinc/59/64/58/343596458.db2.gz BNOXONUODRIQGX-QMMMGPOBSA-N -1 0 187.239 0.964 10 0 ACAERM Cc1ccc(N2CC(C(=O)[O-])C2)nc1 85424442 343644188 /nfs/dbraw/zinc/64/41/88/343644188.db2.gz LKOLFNHNYHOZAH-UHFFFAOYSA-N -1 0 192.218 0.911 10 0 ACAERM Cc1cc(C)nc(S(=O)(=O)[O-])n1 95089847 343680687 /nfs/dbraw/zinc/68/06/87/343680687.db2.gz NCSZRPDUDNNZKZ-UHFFFAOYSA-N -1 0 188.208 0.340 10 0 ACAERM CCc1c[nH]c(C(=O)[O-])n1 91351873 343677440 /nfs/dbraw/zinc/67/74/40/343677440.db2.gz UQFCFPLMDJGELA-UHFFFAOYSA-N -1 0 140.142 0.670 10 0 ACAERM O=C([O-])/C=C\N1C=CC=CC1 95634857 343684983 /nfs/dbraw/zinc/68/49/83/343684983.db2.gz ZGEFYLWIYPTLGM-DAXSKMNVSA-N -1 0 151.165 0.970 10 0 ACAERM Cc1n[nH]cc1C=CC(=O)[O-] 95938516 343692426 /nfs/dbraw/zinc/69/24/26/343692426.db2.gz UXJHBAFVYMAFTL-IHWYPQMZSA-N -1 0 152.153 0.816 10 0 ACAERM Cc1ccc2[nH]c(=O)c(C(=O)[O-])c-2[nH]1 96321371 343696329 /nfs/dbraw/zinc/69/63/29/343696329.db2.gz JXBSAEOYDQBDHC-ZCFIWIBFSA-N -1 0 192.174 0.510 10 0 ACAERM C[C@H](O)N(O)C(=S)[S-] 96347820 343696870 /nfs/dbraw/zinc/69/68/70/343696870.db2.gz PASJJPTZMNUVPV-REOHCLBHSA-N -1 0 153.228 0.231 10 0 ACAERM C[C@H]1OCC[C@H]1CC(=O)[O-] 96585181 343700210 /nfs/dbraw/zinc/70/02/10/343700210.db2.gz VKSAXGLYIZSGTF-RITPCOANSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@@H]1OCC[C@H]1CC(=O)[O-] 96585182 343700219 /nfs/dbraw/zinc/70/02/19/343700219.db2.gz VKSAXGLYIZSGTF-WDSKDSINSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@@H]1OCC[C@@H]1CC(=O)[O-] 96585184 343700251 /nfs/dbraw/zinc/70/02/51/343700251.db2.gz VKSAXGLYIZSGTF-NTSWFWBYSA-N -1 0 144.170 0.886 10 0 ACAERM Cc1ccn(CCO)c1C(=O)[O-] 98057082 343704707 /nfs/dbraw/zinc/70/47/07/343704707.db2.gz YZHDRNPQFPEWRC-UHFFFAOYSA-N -1 0 169.180 0.487 10 0 ACAERM O=C([O-])[C@]1(O)CC=CCC1 104706698 343735288 /nfs/dbraw/zinc/73/52/88/343735288.db2.gz FLFJFASGYBUPKU-ZETCQYMHSA-N -1 0 142.154 0.542 10 0 ACAERM COCOC[C@@H](C)C(=O)[O-] 104732320 343735769 /nfs/dbraw/zinc/73/57/69/343735769.db2.gz SHSKAFBFBHOZCB-RXMQYKEDSA-N -1 0 148.158 0.328 10 0 ACAERM O=C([O-])c1[nH]ccc(=O)c1O 107117822 343740493 /nfs/dbraw/zinc/74/04/93/343740493.db2.gz NLNJLZRQHDZFBV-UHFFFAOYSA-N -1 0 155.109 0.191 10 0 ACAERM O=C([O-])c1cc(N2CCCC2)no1 107250328 343747922 /nfs/dbraw/zinc/74/79/22/343747922.db2.gz ZOAZHYDPHYLLJJ-UHFFFAOYSA-N -1 0 182.179 0.973 10 0 ACAERM CC(=O)Nc1nc(C(=O)[O-])co1 108255701 343750814 /nfs/dbraw/zinc/75/08/14/343750814.db2.gz JBSSLYLOQNBRKS-UHFFFAOYSA-N -1 0 170.124 0.331 10 0 ACAERM COC(=O)Cc1ccc(C(=O)[O-])o1 108267232 343750816 /nfs/dbraw/zinc/75/08/16/343750816.db2.gz WLEIZYMPRFJHCX-UHFFFAOYSA-N -1 0 184.147 0.693 10 0 ACAERM O=C([O-])Cc1nccc(Cl)n1 107124116 343742022 /nfs/dbraw/zinc/74/20/22/343742022.db2.gz RICRBVVKHRPHTL-UHFFFAOYSA-N -1 0 172.571 0.757 10 0 ACAERM O=C([O-])P 113998343 343760895 /nfs/dbraw/zinc/76/08/95/343760895.db2.gz MEUIIHOXOWVKNP-UHFFFAOYSA-N -1 0 78.007 0.540 10 0 ACAERM O=C([O-])/C=C\CF 111370533 343754216 /nfs/dbraw/zinc/75/42/16/343754216.db2.gz VLPAEVHYNQOJRT-UPHRSURJSA-N -1 0 104.080 0.597 10 0 ACAERM O=C([O-])c1cnoc1-c1cnccn1 127217806 343807317 /nfs/dbraw/zinc/80/73/17/343807317.db2.gz JMILXBNVHYPWQO-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM C[C@]1(C(=O)[O-])CCCCN1C(N)=O 127443610 343811960 /nfs/dbraw/zinc/81/19/60/343811960.db2.gz IFSPFLYDPDHVLH-MRVPVSSYSA-N -1 0 186.211 0.394 10 0 ACAERM COc1nc2c([nH]1)C[C@H](C(=O)[O-])CC2 127565023 343814033 /nfs/dbraw/zinc/81/40/33/343814033.db2.gz XQHSXLYNNANXLW-RXMQYKEDSA-N -1 0 196.206 0.608 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCCN1C(N)=O 127443854 343811931 /nfs/dbraw/zinc/81/19/31/343811931.db2.gz IFSPFLYDPDHVLH-QMMMGPOBSA-N -1 0 186.211 0.394 10 0 ACAERM CCc1nc2[n-]c(C)nn2c(=O)c1C 127914399 343821052 /nfs/dbraw/zinc/82/10/52/343821052.db2.gz MASSQTMFNKFFNU-UHFFFAOYSA-N -1 0 192.222 0.597 10 0 ACAERM N#C[N-]C(=O)NC1CCC1 128101878 343824832 /nfs/dbraw/zinc/82/48/32/343824832.db2.gz KZUQIFQLWMXOJJ-UHFFFAOYSA-N -1 0 139.158 0.319 10 0 ACAERM Cn1ncnc1S[C@@H](F)C(=O)[O-] 127848802 343820171 /nfs/dbraw/zinc/82/01/71/343820171.db2.gz ORFFGNHRDFOBQF-GSVOUGTGSA-N -1 0 191.187 0.287 10 0 ACAERM Cn1nncc1[C@@H]1CC[C@@H]1C(=O)[O-] 129035056 343843105 /nfs/dbraw/zinc/84/31/05/343843105.db2.gz GNSYYBAPIUKRRB-RITPCOANSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1nncc1[C@H]1CC[C@H]1C(=O)[O-] 129035702 343843117 /nfs/dbraw/zinc/84/31/17/343843117.db2.gz GNSYYBAPIUKRRB-NTSWFWBYSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1nncc1[C@H]1CC[C@@H]1C(=O)[O-] 129035238 343843122 /nfs/dbraw/zinc/84/31/22/343843122.db2.gz GNSYYBAPIUKRRB-WDSKDSINSA-N -1 0 181.195 0.393 10 0 ACAERM O=c1nc(C[C@@H]2CCCCO2)[n-]o1 129039937 343843134 /nfs/dbraw/zinc/84/31/34/343843134.db2.gz LAMZRFUDAGAQGJ-LURJTMIESA-N -1 0 184.195 0.475 10 0 ACAERM C[C@@H](OC1CCC(=O)CC1)C(=O)[O-] 129587243 343853734 /nfs/dbraw/zinc/85/37/34/343853734.db2.gz GKZOIFIRPTVDLW-ZCFIWIBFSA-N -1 0 186.207 0.988 10 0 ACAERM C[C@H](OC1CCC(=O)CC1)C(=O)[O-] 129587030 343853751 /nfs/dbraw/zinc/85/37/51/343853751.db2.gz GKZOIFIRPTVDLW-LURJTMIESA-N -1 0 186.207 0.988 10 0 ACAERM COc1cccc(NCC(=O)[O-])c1N 129609349 343853776 /nfs/dbraw/zinc/85/37/76/343853776.db2.gz IGBBKJQMWOLESO-UHFFFAOYSA-N -1 0 196.206 0.774 10 0 ACAERM COc1nn2c(=O)c(C)c(C)nc2[n-]1 129691737 343854770 /nfs/dbraw/zinc/85/47/70/343854770.db2.gz UKKWXLZQVNUIIM-UHFFFAOYSA-N -1 0 194.194 0.043 10 0 ACAERM O=c1[n-]nc(C(F)(F)C(F)F)o1 129657399 343854784 /nfs/dbraw/zinc/85/47/84/343854784.db2.gz JBMCYHAXNCWNIB-UHFFFAOYSA-N -1 0 186.064 0.720 10 0 ACAERM O=C([O-])c1cn(Cc2ccoc2)nn1 131878432 343890446 /nfs/dbraw/zinc/89/04/46/343890446.db2.gz VFBNGYNEXDUJEZ-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM S=c1[n-]nnn1Cc1cncs1 131658300 343887189 /nfs/dbraw/zinc/88/71/89/343887189.db2.gz QSHMPMJTSSAFIB-UHFFFAOYSA-N -1 0 199.264 0.467 10 0 ACAERM O=S(=O)([O-])N1CCCCCC1 132529735 343900172 /nfs/dbraw/zinc/90/01/72/343900172.db2.gz VCTVUDMMMIIBGV-UHFFFAOYSA-N -1 0 179.241 0.665 10 0 ACAERM C/C(=C/C(=O)[O-])c1cnn(C)c1 44495730 166047052 /nfs/dbraw/zinc/04/70/52/166047052.db2.gz DUDYFQBZMRLJBH-UTCJRWHESA-N -1 0 166.180 0.908 10 0 ACAERM C/C(=C/C(=O)[O-])CO 39646420 166047212 /nfs/dbraw/zinc/04/72/12/166047212.db2.gz BERUOTKXCOOJJM-RQOWECAXSA-N -1 0 116.116 0.010 10 0 ACAERM C/C(=C/C(=O)[O-])Cn1ccnn1 75555057 166047890 /nfs/dbraw/zinc/04/78/90/166047890.db2.gz DUWFATGDOXCXAX-XQRVVYSFSA-N -1 0 167.168 0.309 10 0 ACAERM C/C(=C/c1nccn1C)C(=O)[O-] 39082216 166048390 /nfs/dbraw/zinc/04/83/90/166048390.db2.gz YSBJHQWXLPFYOX-WAYWQWQTSA-N -1 0 166.180 0.908 10 0 ACAERM C/C(=C/c1ncc[nH]1)C(=O)[O-] 39090918 166048593 /nfs/dbraw/zinc/04/85/93/166048593.db2.gz YYEDPLQGULRCGV-PLNGDYQASA-N -1 0 152.153 0.898 10 0 ACAERM C/C(=C\C(=O)[O-])c1cnn(C)c1 166110768 166049015 /nfs/dbraw/zinc/04/90/15/166049015.db2.gz DUDYFQBZMRLJBH-ZZXKWVIFSA-N -1 0 166.180 0.908 10 0 ACAERM C/C(=C\C(=O)[O-])N1CCOCC1 100874639 166049273 /nfs/dbraw/zinc/04/92/73/166049273.db2.gz HBFPLRYDEKMEIE-VOTSOKGWSA-N -1 0 171.196 0.307 10 0 ACAERM C/C(=C\C(=O)[O-])CCO 14491129 166049632 /nfs/dbraw/zinc/04/96/32/166049632.db2.gz RDOTWGWEIPDTSY-SNAWJCMRSA-N -1 0 130.143 0.400 10 0 ACAERM C/C(=C/c1cncn1C)C(=O)[O-] 90756052 166049733 /nfs/dbraw/zinc/04/97/33/166049733.db2.gz OASSUDRXFIZFFD-UTCJRWHESA-N -1 0 166.180 0.908 10 0 ACAERM C/C(=C\C(=O)[O-])CO 14489155 166049785 /nfs/dbraw/zinc/04/97/85/166049785.db2.gz BERUOTKXCOOJJM-DUXPYHPUSA-N -1 0 116.116 0.010 10 0 in-vivo ACAERM C/C(=C/c1cnn(C)c1)C(=O)[O-] 211800586 166049889 /nfs/dbraw/zinc/04/98/89/166049889.db2.gz VYKXIODWXLWRTB-UTCJRWHESA-N -1 0 166.180 0.908 10 0 ACAERM C/C(=C\c1ncc[nH]1)C(=O)[O-] 44222025 166050862 /nfs/dbraw/zinc/05/08/62/166050862.db2.gz YYEDPLQGULRCGV-SNAWJCMRSA-N -1 0 152.153 0.898 10 0 ACAERM C/C(=C\[P@@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-] 28529764 166050937 /nfs/dbraw/zinc/05/09/37/166050937.db2.gz VLBMUGTZQKDAFN-QLSVQJPWSA-N -1 0 193.139 0.550 10 0 ACAERM C/C(=C\c1nccn1C)C(=O)[O-] 44221947 166050981 /nfs/dbraw/zinc/05/09/81/166050981.db2.gz YSBJHQWXLPFYOX-AATRIKPKSA-N -1 0 166.180 0.908 10 0 ACAERM C/C(=C\c1cnn(C)c1)C(=O)[O-] 86722158 166051651 /nfs/dbraw/zinc/05/16/51/166051651.db2.gz VYKXIODWXLWRTB-ZZXKWVIFSA-N -1 0 166.180 0.908 10 0 ACAERM C/C(=C\[C@H](C)O)C(=O)[O-] 33839407 166051935 /nfs/dbraw/zinc/05/19/35/166051935.db2.gz HQFCHXSGSOSFMT-BHYDHMSTSA-N -1 0 130.143 0.398 10 0 ACAERM C/C(=C\[C@@H](C)O)C(=O)[O-] 33839408 166052055 /nfs/dbraw/zinc/05/20/55/166052055.db2.gz HQFCHXSGSOSFMT-QLSVQJPWSA-N -1 0 130.143 0.398 10 0 ACAERM C/C(=C\CO)C(=O)[O-] 34171147 166052077 /nfs/dbraw/zinc/05/20/77/166052077.db2.gz NCQCQZXQBYAHBZ-DUXPYHPUSA-N -1 0 116.116 0.010 10 0 ACAERM C/C(=C\F)C(=O)[O-] 34143807 166052182 /nfs/dbraw/zinc/05/21/82/166052182.db2.gz PWRRNECAYDKCHZ-NSCUHMNNSA-N -1 0 104.080 0.944 10 0 ACAERM C/C(=C\c1cncn1C)C(=O)[O-] 39082214 166052215 /nfs/dbraw/zinc/05/22/15/166052215.db2.gz OASSUDRXFIZFFD-ZZXKWVIFSA-N -1 0 166.180 0.908 10 0 ACAERM C/C(=C\[P@@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-] 28529763 166052336 /nfs/dbraw/zinc/05/23/36/166052336.db2.gz VLBMUGTZQKDAFN-BHYDHMSTSA-N -1 0 193.139 0.550 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)NC(C)C 33420760 166056540 /nfs/dbraw/zinc/05/65/40/166056540.db2.gz CHZMSGZJOKCNQB-SREVYHEPSA-N -1 0 185.223 0.932 10 0 ACAERM C/C(C(=O)[O-])=C1\C=CC(=O)O1 205628760 166056563 /nfs/dbraw/zinc/05/65/63/166056563.db2.gz VOVLEJZTOHSXEQ-PLNGDYQASA-N -1 0 154.121 0.458 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)NC1CC1 33420701 166056732 /nfs/dbraw/zinc/05/67/32/166056732.db2.gz KMCSCUJYVVXQFO-WAYWQWQTSA-N -1 0 183.207 0.686 10 0 ACAERM CC(=O)C(C)C(=O)[O-] 100216768 166057595 /nfs/dbraw/zinc/05/75/95/166057595.db2.gz VZFPWNFMHPBTPZ-ARJAWSKDSA-N -1 0 116.116 0.923 10 0 ACAERM CC(O)C(=O)C(=O)[O-] 100217008 166058394 /nfs/dbraw/zinc/05/83/94/166058394.db2.gz ALAAEFCFIREZJW-IHWYPQMZSA-N -1 0 118.088 0.419 10 0 ACAERM C/C=C(\NC(=O)[C@@H]1C[C@@H]1C)C(=O)[O-] 26024306 166058644 /nfs/dbraw/zinc/05/86/44/166058644.db2.gz NYHJASRHKKCVKH-WTBBGMMKSA-N -1 0 183.207 0.747 10 0 ACAERM C/C=C(\NC(=O)C1CC1)C(=O)[O-] 26023385 166058760 /nfs/dbraw/zinc/05/87/60/166058760.db2.gz GUKYSTRKIHDFKP-KXFIGUGUSA-N -1 0 169.180 0.501 10 0 ACAERM C/C=C(/CO)C(=O)[O-] 14489119 166058773 /nfs/dbraw/zinc/05/87/73/166058773.db2.gz BAOHMJZBCIUQEO-RQOWECAXSA-N -1 0 116.116 0.010 10 0 ACAERM CCC(=O)C(=O)[O-] 100629529 166058995 /nfs/dbraw/zinc/05/89/95/166058995.db2.gz RTWLEDIMOQVWDF-NSCUHMNNSA-N -1 0 102.089 0.533 10 0 ACAERM C/C=C(\NC(=O)C1CCC1)C(=O)[O-] 26020898 166059444 /nfs/dbraw/zinc/05/94/44/166059444.db2.gz ROPCBTFYZAIVAK-UQCOIBPSSA-N -1 0 183.207 0.891 10 0 ACAERM C/C=C(\NC(=O)CC1CC1)C(=O)[O-] 26021577 166059493 /nfs/dbraw/zinc/05/94/93/166059493.db2.gz RSZGVXZPUJOGPM-UQCOIBPSSA-N -1 0 183.207 0.891 10 0 ACAERM C/C=C(\CCO)C(=O)[O-] 39214273 166059509 /nfs/dbraw/zinc/05/95/09/166059509.db2.gz YKPZANWVARPAKK-GORDUTHDSA-N -1 0 130.143 0.400 10 0 ACAERM C/C=C(\NC(=O)CC)C(=O)[O-] 26023402 166059514 /nfs/dbraw/zinc/05/95/14/166059514.db2.gz BNHCVIHCWNBSGT-HYXAFXHYSA-N -1 0 157.169 0.501 10 0 ACAERM C/C=C(\C)[C@H](O)CC(=O)[O-] 39074109 166059565 /nfs/dbraw/zinc/05/95/65/166059565.db2.gz OSYMLGYXKZRMEC-MXTDHUQFSA-N -1 0 144.170 0.788 10 0 ACAERM C/C=C(/OC)C(=O)[O-] 86862301 166059869 /nfs/dbraw/zinc/05/98/69/166059869.db2.gz NVPNCVRJVRLJMU-ONEGZZNKSA-N -1 0 116.116 0.621 10 0 ACAERM C/C=C(\CO)C(=O)[O-] 39205919 166059985 /nfs/dbraw/zinc/05/99/85/166059985.db2.gz BAOHMJZBCIUQEO-DUXPYHPUSA-N -1 0 116.116 0.010 10 0 ACAERM C/C=C(\NC(=O)[C@H]1CC12CC2)C(=O)[O-] 26026745 166059996 /nfs/dbraw/zinc/05/99/96/166059996.db2.gz JPGNILFVKSJVGF-USZBSYLJSA-N -1 0 195.218 0.891 10 0 ACAERM C/C=C(\NC(=O)c1ccco1)C(=O)[O-] 26025492 166060030 /nfs/dbraw/zinc/06/00/30/166060030.db2.gz IXZLFXKKMAREDS-KXFIGUGUSA-N -1 0 195.174 0.998 10 0 ACAERM C/C=C(\NC(=O)[C@@H]1CC12CC2)C(=O)[O-] 26026736 166060049 /nfs/dbraw/zinc/06/00/49/166060049.db2.gz JPGNILFVKSJVGF-VLJCEMICSA-N -1 0 195.218 0.891 10 0 ACAERM C/C=C(\C)[C@@H](O)CC(=O)[O-] 39074110 166060069 /nfs/dbraw/zinc/06/00/69/166060069.db2.gz OSYMLGYXKZRMEC-QVQDZQDPSA-N -1 0 144.170 0.788 10 0 ACAERM C/C=C(\NC(=O)[C@@H]1[C@@H](C)[C@H]1C)C(=O)[O-] 100695212 166060115 /nfs/dbraw/zinc/06/01/15/166060115.db2.gz TVLRRKHAPPVNBS-VDBIZREXSA-N -1 0 197.234 0.993 10 0 ACAERM C/C=C(\NC(=O)C(C)C)C(=O)[O-] 26023918 166060212 /nfs/dbraw/zinc/06/02/12/166060212.db2.gz VROPBICCYZVKEG-XQRVVYSFSA-N -1 0 171.196 0.747 10 0 ACAERM C/C=C(\NC(C)=O)C(=O)[O-] 5132498 166060216 /nfs/dbraw/zinc/06/02/16/166060216.db2.gz RZLLYKKORUSDSK-HYXAFXHYSA-N -1 0 143.142 0.111 10 0 ACAERM C/C=C(/F)C(=O)[O-] 34596039 166060241 /nfs/dbraw/zinc/06/02/41/166060241.db2.gz LWCDSJZGNUDNCO-NSCUHMNNSA-N -1 0 104.080 0.944 10 0 ACAERM C/C=C(\NC(=O)C1(C)CC1)C(=O)[O-] 26020628 166060252 /nfs/dbraw/zinc/06/02/52/166060252.db2.gz XEHGDESONYEPIT-UTCJRWHESA-N -1 0 183.207 0.891 10 0 ACAERM C/C=C(\NC(=O)[C@@H]1C[C@H]1C)C(=O)[O-] 26020620 166060272 /nfs/dbraw/zinc/06/02/72/166060272.db2.gz NYHJASRHKKCVKH-LWBLVNSDSA-N -1 0 183.207 0.747 10 0 ACAERM C/C=C(\NC(=O)CCC)C(=O)[O-] 26023030 166060305 /nfs/dbraw/zinc/06/03/05/166060305.db2.gz GPLWHCWTPKRTOZ-XQRVVYSFSA-N -1 0 171.196 0.891 10 0 ACAERM C/C=C/C=C(/C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 29487739 166060885 /nfs/dbraw/zinc/06/08/85/166060885.db2.gz NADPFQYOGVSPED-NCJZGXFUSA-N -1 0 199.206 0.376 10 0 ACAERM C/C=C/CN1C[C@@H](C(=O)[O-])CCC1=O 50919451 166062700 /nfs/dbraw/zinc/06/27/00/166062700.db2.gz SYMFCZIIRFYXFK-SGJFDWMWSA-N -1 0 197.234 0.886 10 0 ACAERM C/C=C/COCC(=O)[O-] 39259011 166062929 /nfs/dbraw/zinc/06/29/29/166062929.db2.gz FABBPZVQQJIECN-NSCUHMNNSA-N -1 0 130.143 0.664 10 0 ACAERM C/C=C/CN1C[C@H](C(=O)[O-])CCC1=O 50919449 166063117 /nfs/dbraw/zinc/06/31/17/166063117.db2.gz SYMFCZIIRFYXFK-UFUPEUMYSA-N -1 0 197.234 0.886 10 0 ACAERM C/C=C/C[C@@H](O)C(=O)[O-] 39284636 166063195 /nfs/dbraw/zinc/06/31/95/166063195.db2.gz UPXKHUBIJAUPSR-WVSAJJKCSA-N -1 0 130.143 0.398 10 0 ACAERM C/C=C/CN1CCO[C@H](C(=O)[O-])C1 43703897 166063280 /nfs/dbraw/zinc/06/32/80/166063280.db2.gz DDJTZGVNKVJVOI-SGJFDWMWSA-N -1 0 185.223 0.348 10 0 ACAERM C/C=C/CN1C(=O)CC[C@H]1C(=O)[O-] 61447029 166063621 /nfs/dbraw/zinc/06/36/21/166063621.db2.gz NQFOYAMOSBYZAM-AIYRYJHASA-N -1 0 183.207 0.638 10 0 ACAERM C/C=C/CNC(=O)N[C@H](C)C(=O)[O-] 19488596 166063705 /nfs/dbraw/zinc/06/37/05/166063705.db2.gz BBFZMEBIJNVSHO-FCJGRKLLSA-N -1 0 186.211 0.335 10 0 ACAERM C/C=C/CN1N=C(C(=O)[O-])CCC1=O 36771773 166063761 /nfs/dbraw/zinc/06/37/61/166063761.db2.gz PWZCSLNVPGJFQS-NSCUHMNNSA-N -1 0 196.206 0.626 10 0 ACAERM C/C=C/CN1CCO[C@@H](C(=O)[O-])C1 43703899 166063769 /nfs/dbraw/zinc/06/37/69/166063769.db2.gz DDJTZGVNKVJVOI-UFUPEUMYSA-N -1 0 185.223 0.348 10 0 ACAERM C/C=C/CNC(=O)N[C@@H](C)C(=O)[O-] 19488595 166063909 /nfs/dbraw/zinc/06/39/09/166063909.db2.gz BBFZMEBIJNVSHO-YUDCMIJISA-N -1 0 186.211 0.335 10 0 ACAERM C/C=C/C[C@H](O)C(=O)[O-] 39284635 166063932 /nfs/dbraw/zinc/06/39/32/166063932.db2.gz UPXKHUBIJAUPSR-HRJJCQLASA-N -1 0 130.143 0.398 10 0 ACAERM C/C=C/CN1C(=O)CC[C@@H]1C(=O)[O-] 61447032 166064291 /nfs/dbraw/zinc/06/42/91/166064291.db2.gz NQFOYAMOSBYZAM-TYWZFMJISA-N -1 0 183.207 0.638 10 0 ACAERM C/C=C/[C@@H](C)[C@@H](O)C(=O)[O-] 75529481 166065179 /nfs/dbraw/zinc/06/51/79/166065179.db2.gz VYGYCLUTRUQTQN-BYVKAKODSA-N -1 0 144.170 0.644 10 0 ACAERM C/C=C/[C@@H](O)[C@H](C)C(=O)[O-] 75529568 166065381 /nfs/dbraw/zinc/06/53/81/166065381.db2.gz MOILFTNPYDAQJN-NBZFHMRBSA-N -1 0 144.170 0.644 10 0 ACAERM C/C=C/[C@H](C)[C@H](O)C(=O)[O-] 75529477 166065417 /nfs/dbraw/zinc/06/54/17/166065417.db2.gz VYGYCLUTRUQTQN-WFYOFFIASA-N -1 0 144.170 0.644 10 0 ACAERM C/C=C/[C@H](C)[C@@H](O)C(=O)[O-] 75529487 166065432 /nfs/dbraw/zinc/06/54/32/166065432.db2.gz VYGYCLUTRUQTQN-NBZFHMRBSA-N -1 0 144.170 0.644 10 0 ACAERM C/C=C/[C@H](O)[P@@H](=O)[O-] 5638811 166065448 /nfs/dbraw/zinc/06/54/48/166065448.db2.gz ATUZTZQRKWQXBY-FSSWKIGTSA-N -1 0 136.087 0.348 10 0 ACAERM C/C=C/Cn1cc(C(=O)[O-])c(N)n1 75570528 166065496 /nfs/dbraw/zinc/06/54/96/166065496.db2.gz QUQTYVQSYXXSAB-NSCUHMNNSA-N -1 0 181.195 0.740 10 0 ACAERM C/C=C/[C@H](O)[C@H](C)C(=O)[O-] 75529566 166065518 /nfs/dbraw/zinc/06/55/18/166065518.db2.gz MOILFTNPYDAQJN-WFYOFFIASA-N -1 0 144.170 0.644 10 0 ACAERM C/C=C/[C@@H](O)[P@@H](=O)[O-] 5624737 166065742 /nfs/dbraw/zinc/06/57/42/166065742.db2.gz ATUZTZQRKWQXBY-ZPYNKGFJSA-N -1 0 136.087 0.348 10 0 ACAERM C/C=C/[C@@H](O)[C@@H](C)C(=O)[O-] 34617670 166065800 /nfs/dbraw/zinc/06/58/00/166065800.db2.gz MOILFTNPYDAQJN-BYVKAKODSA-N -1 0 144.170 0.644 10 0 ACAERM C/C=C/[C@@H](C)[C@H](O)C(=O)[O-] 75529476 166066139 /nfs/dbraw/zinc/06/61/39/166066139.db2.gz VYGYCLUTRUQTQN-ZRKSVAJOSA-N -1 0 144.170 0.644 10 0 ACAERM C/C=C/[C@H](O)[C@@H](C)C(=O)[O-] 38292420 166066142 /nfs/dbraw/zinc/06/61/42/166066142.db2.gz MOILFTNPYDAQJN-ZRKSVAJOSA-N -1 0 144.170 0.644 10 0 ACAERM C/C=C\[C@H](NC(C)=O)C(=O)[O-] 75543020 166069224 /nfs/dbraw/zinc/06/92/24/166069224.db2.gz BJMSGAFVKYCROG-SYDCGGLASA-N -1 0 157.169 0.152 10 0 ACAERM C/C=C\[C@H](O)C(=O)[O-] 34083804 166070604 /nfs/dbraw/zinc/07/06/04/166070604.db2.gz CISWUHBXRKFIDA-SWOZAWMQSA-N -1 0 116.116 0.008 10 0 ACAERM C1=N[N-]c2ncccc2O1 24191445 166081401 /nfs/dbraw/zinc/08/14/01/166081401.db2.gz YFZKQIPZEJKBSU-UHFFFAOYSA-N -1 0 135.126 0.829 10 0 ACAERM C=C(C(=O)[O-])c1ccnn1C 85471721 166111705 /nfs/dbraw/zinc/11/17/05/166111705.db2.gz MCCNSGYBRYKKSB-UHFFFAOYSA-N -1 0 152.153 0.518 10 0 ACAERM Cc1cnccc1-c1noc(=NN)[n-]1 133043564 343910918 /nfs/dbraw/zinc/91/09/18/343910918.db2.gz CNLPSATZLCYFRU-UHFFFAOYSA-N -1 0 191.194 0.726 10 0 ACAERM CC(=O)C=CC(=O)[O-] 100104189 166138386 /nfs/dbraw/zinc/13/83/86/166138386.db2.gz JBZOAXSIWKRREW-NSCUHMNNSA-N -1 0 114.100 0.699 10 0 ACAERM C=C(NC(=O)[C@@H]1CC1(C)C)C(=O)[O-] 26028936 166138920 /nfs/dbraw/zinc/13/89/20/166138920.db2.gz QEESFGJMQBONPV-LURJTMIESA-N -1 0 183.207 0.747 10 0 ACAERM CC(=O)C(=O)[O-] 31881233 166138974 /nfs/dbraw/zinc/13/89/74/166138974.db2.gz FEWFXBUNENSNBQ-UHFFFAOYSA-N -1 0 88.062 0.143 10 0 in-vitro ACAERM C=C(NC(=O)[C@H]1CC1(C)C)C(=O)[O-] 26028930 166139886 /nfs/dbraw/zinc/13/98/86/166139886.db2.gz QEESFGJMQBONPV-ZCFIWIBFSA-N -1 0 183.207 0.747 10 0 ACAERM C=C(OCC)C(=O)[O-] 39212612 166140117 /nfs/dbraw/zinc/14/01/17/166140117.db2.gz QCZKLKFGDITLCF-UHFFFAOYSA-N -1 0 116.116 0.621 10 0 ACAERM C=C/C=C/NC(=O)OCC(=O)[O-] 29414520 166143071 /nfs/dbraw/zinc/14/30/71/166143071.db2.gz IEYDRFZXGRCPLN-ONEGZZNKSA-N -1 0 171.152 0.497 10 0 ACAERM C=C1C(C(=O)[O-])=NC(=O)N1C 39066367 166143819 /nfs/dbraw/zinc/14/38/19/166143819.db2.gz BOOXDLIFZULYEQ-UHFFFAOYSA-N -1 0 154.125 0.091 10 0 ACAERM CCc1cnccc1-c1n[nH]c(=O)[n-]1 133072554 343911529 /nfs/dbraw/zinc/91/15/29/343911529.db2.gz XPDFOUNOQIOTMG-UHFFFAOYSA-N -1 0 190.206 0.722 10 0 ACAERM C=C=C(C)C(=O)[O-] 37628711 166151225 /nfs/dbraw/zinc/15/12/25/166151225.db2.gz ODIOGEASODHQKG-UHFFFAOYSA-N -1 0 98.101 0.802 10 0 ACAERM Cc1cnccc1-c1n[nH]c(=O)[n-]1 133072326 343911538 /nfs/dbraw/zinc/91/15/38/343911538.db2.gz LNGSESRKYQCXRN-UHFFFAOYSA-N -1 0 176.179 0.468 10 0 ACAERM C=CC(=O)N1CSC[C@H]1C(=O)[O-] 19515012 166154165 /nfs/dbraw/zinc/15/41/65/166154165.db2.gz YZUVIJHUXVBMOT-YFKPBYRVSA-N -1 0 187.220 0.159 10 0 ACAERM C=CC(=O)NC1CCC(C(=O)[O-])CC1 37472025 166154285 /nfs/dbraw/zinc/15/42/85/166154285.db2.gz KZVLMOWGZNIPHR-UHFFFAOYSA-N -1 0 197.234 0.932 10 0 ACAERM C=CC(=O)N1CSC[C@@H]1C(=O)[O-] 19515014 166155025 /nfs/dbraw/zinc/15/50/25/166155025.db2.gz YZUVIJHUXVBMOT-RXMQYKEDSA-N -1 0 187.220 0.159 10 0 ACAERM C=CC(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC 19470288 166155755 /nfs/dbraw/zinc/15/57/55/166155755.db2.gz XBGOFJJLPHWJRB-POYBYMJQSA-N -1 0 185.223 0.788 10 0 ACAERM C=CC(=O)N[C@@H](CCC)CC(=O)[O-] 34173934 166155849 /nfs/dbraw/zinc/15/58/49/166155849.db2.gz ONSXNIBPQOIXBB-ZETCQYMHSA-N -1 0 185.223 0.932 10 0 ACAERM C=CC(=O)N[C@](C)(C(=O)[O-])C1CC1 34977453 166155857 /nfs/dbraw/zinc/15/58/57/166155857.db2.gz RITUUVTYQOKTPW-VIFPVBQESA-N -1 0 183.207 0.542 10 0 ACAERM C=CC(=O)N[C@@](C)(C(=O)[O-])C1CC1 34977452 166156157 /nfs/dbraw/zinc/15/61/57/166156157.db2.gz RITUUVTYQOKTPW-SECBINFHSA-N -1 0 183.207 0.542 10 0 ACAERM C=CC(=O)N[C@H](C(=O)[O-])C1CC1 54504094 166156312 /nfs/dbraw/zinc/15/63/12/166156312.db2.gz FNYJRXRLVBQUJQ-ZETCQYMHSA-N -1 0 169.180 0.152 10 0 ACAERM C=CC(=O)N[C@@H](C(=O)[O-])C(C)(C)C 35390249 166156568 /nfs/dbraw/zinc/15/65/68/166156568.db2.gz IEAIUNZBQZFRCT-ZETCQYMHSA-N -1 0 185.223 0.788 10 0 ACAERM C=CC(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1 70501265 166156609 /nfs/dbraw/zinc/15/66/09/166156609.db2.gz GXXAZADXJZLGSY-JGVFFNPUSA-N -1 0 197.234 0.932 10 0 ACAERM C=CC(=O)N[C@@H](CC(C)C)C(=O)[O-] 19422485 166156648 /nfs/dbraw/zinc/15/66/48/166156648.db2.gz OFDFPXXXMAPNCC-ZETCQYMHSA-N -1 0 185.223 0.788 10 0 ACAERM C=CC(=O)N[C@@H](C(=O)[O-])C1CC1 54504095 166156718 /nfs/dbraw/zinc/15/67/18/166156718.db2.gz FNYJRXRLVBQUJQ-SSDOTTSWSA-N -1 0 169.180 0.152 10 0 ACAERM C=CC(=O)Nc1ccc(C(=O)[O-])cn1 41048748 166156880 /nfs/dbraw/zinc/15/68/80/166156880.db2.gz DMGMCHVHBOINRJ-UHFFFAOYSA-N -1 0 192.174 0.904 10 0 ACAERM C=CC(=O)N[C@H](C(=O)[O-])C(C)(C)C 35390248 166156966 /nfs/dbraw/zinc/15/69/66/166156966.db2.gz IEAIUNZBQZFRCT-SSDOTTSWSA-N -1 0 185.223 0.788 10 0 ACAERM C=CC(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1 70501271 166156979 /nfs/dbraw/zinc/15/69/79/166156979.db2.gz GXXAZADXJZLGSY-SFYZADRCSA-N -1 0 197.234 0.932 10 0 ACAERM C=CC(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 70501267 166157224 /nfs/dbraw/zinc/15/72/24/166157224.db2.gz GXXAZADXJZLGSY-YUMQZZPRSA-N -1 0 197.234 0.932 10 0 ACAERM C=CC(=O)N[C@@H](C(=O)[O-])[C@H](C)CC 19470286 166157265 /nfs/dbraw/zinc/15/72/65/166157265.db2.gz XBGOFJJLPHWJRB-HTRCEHHLSA-N -1 0 185.223 0.788 10 0 ACAERM C=CC(=O)N[C@@H]1CCC[C@@H](C(=O)[O-])C1 70501269 166157310 /nfs/dbraw/zinc/15/73/10/166157310.db2.gz GXXAZADXJZLGSY-HTQZYQBOSA-N -1 0 197.234 0.932 10 0 ACAERM C=CC(=O)N[C@H](CCC)CC(=O)[O-] 34173935 166157757 /nfs/dbraw/zinc/15/77/57/166157757.db2.gz ONSXNIBPQOIXBB-SSDOTTSWSA-N -1 0 185.223 0.932 10 0 ACAERM C=CC(=O)N[C@H](C(=O)[O-])[C@H](C)CC 19470289 166157759 /nfs/dbraw/zinc/15/77/59/166157759.db2.gz XBGOFJJLPHWJRB-SVRRBLITSA-N -1 0 185.223 0.788 10 0 ACAERM C=CC(=O)Nc1cnn(CC(=O)[O-])c1 38030212 166158507 /nfs/dbraw/zinc/15/85/07/166158507.db2.gz IHDPYHJEWKDABH-UHFFFAOYSA-N -1 0 195.178 0.092 10 0 ACAERM C=CC(=O)O[C@H](C)C(=O)[O-] 34742208 166159208 /nfs/dbraw/zinc/15/92/08/166159208.db2.gz CUTWSDAQYCQTGD-SCSAIBSYSA-N -1 0 144.126 0.189 10 0 ACAERM C=CC(=O)O[C@@H](C)C(=O)[O-] 34742207 166159220 /nfs/dbraw/zinc/15/92/20/166159220.db2.gz CUTWSDAQYCQTGD-BYPYZUCNSA-N -1 0 144.126 0.189 10 0 ACAERM C=CC(=O)OCCn1[n-]c(C)cc1=O 238260102 166159892 /nfs/dbraw/zinc/15/98/92/166159892.db2.gz FMADMJFURCJKBG-UHFFFAOYSA-N -1 0 196.206 0.324 10 0 ACAERM C[C@@H]1C[C@@H](c2nnc(C(=O)[O-])o2)CO1 133204806 343913400 /nfs/dbraw/zinc/91/34/00/343913400.db2.gz NMWFVSUPJIFDMC-RFZPGFLSSA-N -1 0 198.178 0.660 10 0 ACAERM C[C@H]1C[C@H](c2nnc(C(=O)[O-])o2)CO1 133204605 343913401 /nfs/dbraw/zinc/91/34/01/343913401.db2.gz NMWFVSUPJIFDMC-WHFBIAKZSA-N -1 0 198.178 0.660 10 0 ACAERM C1=N[N-]c2ncncc2O1 24191447 166082096 /nfs/dbraw/zinc/08/20/96/166082096.db2.gz MOBDIMUMKGKFRI-UHFFFAOYSA-N -1 0 136.114 0.224 10 0 ACAERM C[C@@H]1OCC[C@H]1[C@H](F)C(=O)[O-] 133272669 343914706 /nfs/dbraw/zinc/91/47/06/343914706.db2.gz GSBMEBKEBVKVEG-JKUQZMGJSA-N -1 0 162.160 0.834 10 0 ACAERM C=CN1CC[C@@H](C(=O)[O-])C1=O 39066454 166210430 /nfs/dbraw/zinc/21/04/30/166210430.db2.gz ZVCBCQNBOYCPPK-RXMQYKEDSA-N -1 0 155.153 0.063 10 0 ACAERM C=COC(=O)N[C@@H](C)C(=O)[O-] 5641243 166210541 /nfs/dbraw/zinc/21/05/41/166210541.db2.gz TZJSRVJKJPOOQV-BYPYZUCNSA-N -1 0 159.141 0.329 10 0 ACAERM C=COC(=O)CCC(=O)[O-] 33986080 166210682 /nfs/dbraw/zinc/21/06/82/166210682.db2.gz LYHBGVUSOICOJU-UHFFFAOYSA-N -1 0 144.126 0.538 10 0 ACAERM C=COC(=O)N[C@@H](C(=O)[O-])C(C)C 5457697 166210711 /nfs/dbraw/zinc/21/07/11/166210711.db2.gz PBSAZOQZAFOMRB-ZCFIWIBFSA-N -1 0 187.195 0.965 10 0 ACAERM C=COC(=O)N[C@H](C(=O)[O-])C(C)C 1703395 166210922 /nfs/dbraw/zinc/21/09/22/166210922.db2.gz PBSAZOQZAFOMRB-LURJTMIESA-N -1 0 187.195 0.965 10 0 ACAERM C=CN1CC[C@H](C(=O)[O-])C1=O 39066452 166210936 /nfs/dbraw/zinc/21/09/36/166210936.db2.gz ZVCBCQNBOYCPPK-YFKPBYRVSA-N -1 0 155.153 0.063 10 0 ACAERM C=CNC(=O)CCC(=O)[O-] 34327657 166210974 /nfs/dbraw/zinc/21/09/74/166210974.db2.gz RRSZVVDCGQSKIK-UHFFFAOYSA-N -1 0 143.142 0.111 10 0 ACAERM C=CN1C(=O)CC[C@H]1C(=O)[O-] 39115609 166210976 /nfs/dbraw/zinc/21/09/76/166210976.db2.gz IAHTWHAOMCWCJC-YFKPBYRVSA-N -1 0 155.153 0.206 10 0 ACAERM C=COC(=O)[O-] 33975110 166211048 /nfs/dbraw/zinc/21/10/48/166211048.db2.gz FXPHJTKVWZVEGA-UHFFFAOYSA-N -1 0 88.062 0.825 10 0 ACAERM C=COCCNC(=S)[S-] 5639123 166212133 /nfs/dbraw/zinc/21/21/33/166212133.db2.gz IKUBJHRUCNNVHT-UHFFFAOYSA-N -1 0 163.267 0.951 10 0 ACAERM C=C[P@@H](=O)[O-] 6665106 166221542 /nfs/dbraw/zinc/22/15/42/166221542.db2.gz MQIGTIFMSSGUBS-UHFFFAOYSA-N -1 0 92.034 0.597 10 0 ACAERM C=Cc1nnsc1C(=O)[O-] 39066628 166223894 /nfs/dbraw/zinc/22/38/94/166223894.db2.gz QJCIBIBLBHXESU-UHFFFAOYSA-N -1 0 156.166 0.879 10 0 ACAERM C=Cn1ccnc1C(=O)C(=O)[O-] 75866094 166224093 /nfs/dbraw/zinc/22/40/93/166224093.db2.gz IIJGMDMUEUAPQY-UHFFFAOYSA-N -1 0 166.136 0.251 10 0 ACAERM C=Cn1ccnc1C(=O)[O-] 75852075 166224533 /nfs/dbraw/zinc/22/45/33/166224533.db2.gz PZWPBZNLTMKEHV-UHFFFAOYSA-N -1 0 138.126 0.682 10 0 ACAERM C=c1ccc(C(=O)[O-])cc1=C 38433742 166226000 /nfs/dbraw/zinc/22/60/00/166226000.db2.gz XNIDDDXPVSHZFO-UHFFFAOYSA-N -1 0 148.161 0.205 10 0 ACAERM C=Cn1ccnc1CC(=O)[O-] 39080311 166226039 /nfs/dbraw/zinc/22/60/39/166226039.db2.gz HBPKQMGNBATQBF-UHFFFAOYSA-N -1 0 152.153 0.611 10 0 ACAERM C=Cn1ccnc1[C@@](C)(O)C(=O)[O-] 75867000 166226419 /nfs/dbraw/zinc/22/64/19/166226419.db2.gz PIXIJGMPBGLLMY-MRVPVSSYSA-N -1 0 182.179 0.276 10 0 ACAERM CC(=N)C(=O)[O-] 901299 166230989 /nfs/dbraw/zinc/23/09/89/166230989.db2.gz DUAWRLXHCUAWMK-UHFFFAOYSA-N -1 0 87.078 0.111 10 0 in-vivo ACAERM CC(=O)C(CCC(=O)[O-])C(C)=O 31716180 166235811 /nfs/dbraw/zinc/23/58/11/166235811.db2.gz MTVIFYGHTHZUKX-UHFFFAOYSA-N -1 0 172.180 0.645 10 0 ACAERM CC([O-])=C1C(=O)CSCC1=O 136154222 166236870 /nfs/dbraw/zinc/23/68/70/166236870.db2.gz OSOZMEOKORPTTE-UHFFFAOYSA-N -1 0 172.205 0.077 10 0 ACAERM CC([O-])=C1C([O-])=CC(C)(C)[N+]1=O 39072605 166237303 /nfs/dbraw/zinc/23/73/03/166237303.db2.gz JTMJFPLGWLAAGB-UHFFFAOYSA-N -1 0 169.180 0.278 10 0 ACAERM CC(=O)CC([O-])=S 13543368 166239324 /nfs/dbraw/zinc/23/93/24/166239324.db2.gz QPLPMPAMOJIAMN-UHFFFAOYSA-N -1 0 118.157 0.851 10 0 ACAERM CC(=O)CCCn1[n-]c(=O)ccc1=O 50127796 166241569 /nfs/dbraw/zinc/24/15/69/166241569.db2.gz HFMBVYWNIPFBSO-UHFFFAOYSA-N -1 0 196.206 0.318 10 0 ACAERM CC(=O)CNc1ccc(C(=O)[O-])cn1 39083995 166244261 /nfs/dbraw/zinc/24/42/61/166244261.db2.gz ZTJHBOJGMBIWFE-UHFFFAOYSA-N -1 0 194.190 0.781 10 0 ACAERM CC(=O)COc1cccnc1C(=O)[O-] 89229038 166245757 /nfs/dbraw/zinc/24/57/57/166245757.db2.gz WCHZYGLUDJQRDF-UHFFFAOYSA-N -1 0 195.174 0.748 10 0 ACAERM CC(=O)Cc1cc(=O)[n-]o1 39069118 166246525 /nfs/dbraw/zinc/24/65/25/166246525.db2.gz FOUZHPUBLCJVNF-UHFFFAOYSA-N -1 0 141.126 0.512 10 0 ACAERM CC(=O)N(C)[C@H](CC(C)C)C(=O)[O-] 77273577 166251182 /nfs/dbraw/zinc/25/11/82/166251182.db2.gz PMLGUHPWWFBELQ-MRVPVSSYSA-N -1 0 187.239 0.964 10 0 ACAERM CC(=O)N(C)[C@@H](C)CC(=O)[O-] 82522556 166251767 /nfs/dbraw/zinc/25/17/67/166251767.db2.gz VMNKYFDDXABMGI-YFKPBYRVSA-N -1 0 159.185 0.328 10 0 ACAERM CC(=O)N(C)[C@@H](C(=O)[O-])C(C)C 34616086 166252611 /nfs/dbraw/zinc/25/26/11/166252611.db2.gz FRYIZRQYLKRXTI-SSDOTTSWSA-N -1 0 173.212 0.574 10 0 ACAERM CC(=O)N(C)[C@H](C)CC(=O)[O-] 82522557 166252896 /nfs/dbraw/zinc/25/28/96/166252896.db2.gz VMNKYFDDXABMGI-RXMQYKEDSA-N -1 0 159.185 0.328 10 0 ACAERM CC(=O)N(C)[C@H](C(=O)[O-])C(C)C 34616085 166252923 /nfs/dbraw/zinc/25/29/23/166252923.db2.gz FRYIZRQYLKRXTI-ZETCQYMHSA-N -1 0 173.212 0.574 10 0 ACAERM CC(=O)N/C(=C\c1ccoc1)C(=O)[O-] 33365615 166254491 /nfs/dbraw/zinc/25/44/91/166254491.db2.gz BGBJSNVQVWLULX-YWEYNIOJSA-N -1 0 195.174 0.841 10 0 ACAERM CC(=O)N(Cl)CC(=O)[O-] 86865089 166254708 /nfs/dbraw/zinc/25/47/08/166254708.db2.gz QGLFALHOWWFKJO-UHFFFAOYSA-N -1 0 151.549 0.073 10 0 ACAERM CC(=O)N(CC(=O)[O-])CC1CC1 37507335 166254811 /nfs/dbraw/zinc/25/48/11/166254811.db2.gz IQDMVKVZYHRETB-UHFFFAOYSA-N -1 0 171.196 0.330 10 0 ACAERM CC(=O)N/C(=C\c1ccco1)C(=O)[O-] 5283453 166255724 /nfs/dbraw/zinc/25/57/24/166255724.db2.gz LIVOBOQBRTUTLV-YVMONPNESA-N -1 0 195.174 0.841 10 0 ACAERM CC(=O)N/C(=C/c1ccoc1)C(=O)[O-] 128385 166255840 /nfs/dbraw/zinc/25/58/40/166255840.db2.gz BGBJSNVQVWLULX-XBXARRHUSA-N -1 0 195.174 0.841 10 0 ACAERM CC(=O)N/C(=C\C(C)C)C(=O)[O-] 33839939 166256050 /nfs/dbraw/zinc/25/60/50/166256050.db2.gz HKRUIYBBGZRHRU-DAXSKMNVSA-N -1 0 171.196 0.747 10 0 ACAERM CC(=O)N1CC=C[C@]1(C)C(=O)[O-] 7992737 166257041 /nfs/dbraw/zinc/25/70/41/166257041.db2.gz WMDNURRZHPPDSK-MRVPVSSYSA-N -1 0 169.180 0.248 10 0 ACAERM CC(=O)N1CCC(NC(=O)[O-])CC1 39128540 166257076 /nfs/dbraw/zinc/25/70/76/166257076.db2.gz JCOPHOSRMTWFII-UHFFFAOYSA-N -1 0 186.211 0.265 10 0 ACAERM CC(=O)N1C=C[C@@H](C)[C@@H]1C(=O)[O-] 75557492 166257112 /nfs/dbraw/zinc/25/71/12/166257112.db2.gz IAZBLYUIGQYWGL-IYSWYEEDSA-N -1 0 169.180 0.452 10 0 ACAERM CC(=O)N1CC=C[C@@]1(C)C(=O)[O-] 7992736 166257247 /nfs/dbraw/zinc/25/72/47/166257247.db2.gz WMDNURRZHPPDSK-QMMMGPOBSA-N -1 0 169.180 0.248 10 0 ACAERM CC(=O)N1CCC([C@@H](C)C(=O)[O-])CC1 82911845 166257447 /nfs/dbraw/zinc/25/74/47/166257447.db2.gz ZQICUOPCXJYKCB-SSDOTTSWSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CCC2(CC(C(=O)[O-])C2)C1 95082803 166257490 /nfs/dbraw/zinc/25/74/90/166257490.db2.gz KBCMYPCKZRXXHE-UHFFFAOYSA-N -1 0 197.234 0.720 10 0 ACAERM CC(=O)N1CCCC[C@H](C(=O)[O-])C1 66351426 166257561 /nfs/dbraw/zinc/25/75/61/166257561.db2.gz KTTTVGFGQQNEBZ-QMMMGPOBSA-N -1 0 185.223 0.720 10 0 ACAERM CC(=O)N1C=C[C@H](C)[C@H]1C(=O)[O-] 75557488 166257668 /nfs/dbraw/zinc/25/76/68/166257668.db2.gz IAZBLYUIGQYWGL-FSPLSTOPSA-N -1 0 169.180 0.452 10 0 ACAERM CC(=O)N1CC=C(C)[C@H]1C(=O)[O-] 32006535 166257832 /nfs/dbraw/zinc/25/78/32/166257832.db2.gz HPRMKPQNKYQJRM-ZETCQYMHSA-N -1 0 169.180 0.248 10 0 ACAERM CC(=O)N1CCC([C@H](C)C(=O)[O-])CC1 82911844 166258143 /nfs/dbraw/zinc/25/81/43/166258143.db2.gz ZQICUOPCXJYKCB-ZETCQYMHSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1C=C[C@@H](C)[C@H]1C(=O)[O-] 75557485 166258330 /nfs/dbraw/zinc/25/83/30/166258330.db2.gz IAZBLYUIGQYWGL-VDTYLAMSSA-N -1 0 169.180 0.452 10 0 ACAERM CC(=O)N1C(=O)SC[C@H]1C(=O)[O-] 5855390 166258772 /nfs/dbraw/zinc/25/87/72/166258772.db2.gz YNWKHYNYUDYSDP-BYPYZUCNSA-N -1 0 189.192 0.155 10 0 ACAERM CC(=O)N1CCCC[C@@H](C(=O)[O-])C1 66351428 166258776 /nfs/dbraw/zinc/25/87/76/166258776.db2.gz KTTTVGFGQQNEBZ-MRVPVSSYSA-N -1 0 185.223 0.720 10 0 ACAERM CC(=O)N1CCC=C1C(=O)[O-] 39070159 166258926 /nfs/dbraw/zinc/25/89/26/166258926.db2.gz NHHCCCDTRSAJPC-UHFFFAOYSA-N -1 0 155.153 0.207 10 0 ACAERM CC(=O)N1C=C[C@H](C)[C@@H]1C(=O)[O-] 75557496 166259066 /nfs/dbraw/zinc/25/90/66/166259066.db2.gz IAZBLYUIGQYWGL-CAHLUQPWSA-N -1 0 169.180 0.452 10 0 ACAERM CC(=O)N1CC=C(C)[C@@H]1C(=O)[O-] 32006533 166259070 /nfs/dbraw/zinc/25/90/70/166259070.db2.gz HPRMKPQNKYQJRM-SSDOTTSWSA-N -1 0 169.180 0.248 10 0 ACAERM CC(=O)N1CCC2(CC1)C(=O)C=C2[O-] 104680308 166259478 /nfs/dbraw/zinc/25/94/78/166259478.db2.gz MLPIEHATWFYZBQ-UHFFFAOYSA-N -1 0 195.218 0.157 10 0 ACAERM CC(=O)N1CC(=O)c2cc(N)ccc21 82390567 166259523 /nfs/dbraw/zinc/25/95/23/166259523.db2.gz GKPUDNNIOBKDIK-UHFFFAOYSA-N -1 0 190.202 0.818 10 0 ACAERM CC(=O)N1CCC[C@H]([C@@H](C)C(=O)[O-])C1 82911835 166260077 /nfs/dbraw/zinc/26/00/77/166260077.db2.gz GINBNZGOKZLOOL-APPZFPTMSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CCC[C@@H]([C@@H](C)C(=O)[O-])C1 82911833 166260742 /nfs/dbraw/zinc/26/07/42/166260742.db2.gz GINBNZGOKZLOOL-VXNVDRBHSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CCC[C@H]([C@H](C)C(=O)[O-])C1 82911834 166261038 /nfs/dbraw/zinc/26/10/38/166261038.db2.gz GINBNZGOKZLOOL-CBAPKCEASA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CCC[C@H](NC(=O)[O-])C1 39128536 166261392 /nfs/dbraw/zinc/26/13/92/166261392.db2.gz SNJZAKMYXNKOSH-ZETCQYMHSA-N -1 0 186.211 0.265 10 0 ACAERM CC(=O)N1CCC[C@@H](NC(=O)[O-])C1 39128538 166262300 /nfs/dbraw/zinc/26/23/00/166262300.db2.gz SNJZAKMYXNKOSH-SSDOTTSWSA-N -1 0 186.211 0.265 10 0 ACAERM CC(=O)N1CCC[C@@H]([C@H](C)C(=O)[O-])C1 82911832 166262577 /nfs/dbraw/zinc/26/25/77/166262577.db2.gz GINBNZGOKZLOOL-IONNQARKSA-N -1 0 199.250 0.966 10 0 ACAERM CC(=O)N1CCSC[C@@H]1C(=O)[O-] 90759611 166263306 /nfs/dbraw/zinc/26/33/06/166263306.db2.gz QSBPFGNQILSANR-ZCFIWIBFSA-N -1 0 189.236 0.035 10 0 ACAERM CC(=O)N1CC[C@@H]1CC(=O)[O-] 39070448 166263914 /nfs/dbraw/zinc/26/39/14/166263914.db2.gz ZLRFNLOISZUNCD-ZCFIWIBFSA-N -1 0 157.169 0.082 10 0 ACAERM CC(=O)N1CC[C@H]1CC(=O)[O-] 39070450 166264542 /nfs/dbraw/zinc/26/45/42/166264542.db2.gz ZLRFNLOISZUNCD-LURJTMIESA-N -1 0 157.169 0.082 10 0 ACAERM CC(=O)N1CCSC[C@H]1C(=O)[O-] 90759612 166265234 /nfs/dbraw/zinc/26/52/34/166265234.db2.gz QSBPFGNQILSANR-LURJTMIESA-N -1 0 189.236 0.035 10 0 ACAERM CC(=O)N1C[C@@H](C(=O)[O-])C[C@H]1C 39069498 166265610 /nfs/dbraw/zinc/26/56/10/166265610.db2.gz SHCVPJJBDRZMCS-VDTYLAMSSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1[C@H](C(=O)[O-])CC[C@H]1C 57347685 166266015 /nfs/dbraw/zinc/26/60/15/166266015.db2.gz GOZCLIUPVUBQNN-VDTYLAMSSA-N -1 0 171.196 0.470 10 0 ACAERM CC(=O)N1C[C@H](C)[C@@H]1CC(=O)[O-] 39069495 166266079 /nfs/dbraw/zinc/26/60/79/166266079.db2.gz PRCNIOLKNQQNGH-FSPLSTOPSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@H](C)[C@H]1CC(=O)[O-] 39069493 166266416 /nfs/dbraw/zinc/26/64/16/166266416.db2.gz PRCNIOLKNQQNGH-CAHLUQPWSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1[C@@H](C)CC[C@@H]1C(=O)[O-] 57347676 166266430 /nfs/dbraw/zinc/26/64/30/166266430.db2.gz GOZCLIUPVUBQNN-CAHLUQPWSA-N -1 0 171.196 0.470 10 0 ACAERM CC(=O)N1C[C@H](C)C[C@@H]1C(=O)[O-] 57347662 166266520 /nfs/dbraw/zinc/26/65/20/166266520.db2.gz RELCEGWZCKUCEJ-IYSWYEEDSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@@H](C)C[C@H]1C(=O)[O-] 57347671 166266757 /nfs/dbraw/zinc/26/67/57/166266757.db2.gz RELCEGWZCKUCEJ-FSPLSTOPSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@@H](C)[C@@H]1CC(=O)[O-] 39069494 166266928 /nfs/dbraw/zinc/26/69/28/166266928.db2.gz PRCNIOLKNQQNGH-VDTYLAMSSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@@H](C)[C@H]1CC(=O)[O-] 39069492 166267067 /nfs/dbraw/zinc/26/70/67/166267067.db2.gz PRCNIOLKNQQNGH-IYSWYEEDSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@H](C(=O)[O-])C[C@H]1C 39069500 166267157 /nfs/dbraw/zinc/26/71/57/166267157.db2.gz SHCVPJJBDRZMCS-IYSWYEEDSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@H](C)C[C@H]1C(=O)[O-] 57347666 166267519 /nfs/dbraw/zinc/26/75/19/166267519.db2.gz RELCEGWZCKUCEJ-VDTYLAMSSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@@H](C)C[C@@H]1C(=O)[O-] 57347664 166267530 /nfs/dbraw/zinc/26/75/30/166267530.db2.gz RELCEGWZCKUCEJ-CAHLUQPWSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@H](C(=O)[O-])C[C@@H]1C 39069501 166267590 /nfs/dbraw/zinc/26/75/90/166267590.db2.gz SHCVPJJBDRZMCS-CAHLUQPWSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)N1C[C@@H](C(=O)[O-])C[C@@H]1C 39069499 166267600 /nfs/dbraw/zinc/26/76/00/166267600.db2.gz SHCVPJJBDRZMCS-FSPLSTOPSA-N -1 0 171.196 0.328 10 0 ACAERM CC(=O)NC(C)(C)[P@@](=O)([O-])O 39125849 166268133 /nfs/dbraw/zinc/26/81/33/166268133.db2.gz YMHPEPZGRLXAOT-UHFFFAOYSA-N -1 0 181.128 0.036 10 0 ACAERM CC(=O)NCCS[C@H](C)C(=O)[O-] 37406397 166274263 /nfs/dbraw/zinc/27/42/63/166274263.db2.gz PVPPXFHNQLBVMM-RXMQYKEDSA-N -1 0 191.252 0.329 10 0 ACAERM CC(=O)NCc1cc(=O)[n-]o1 39112970 166275445 /nfs/dbraw/zinc/27/54/45/166275445.db2.gz HJSJUDGUMXEMAX-UHFFFAOYSA-N -1 0 156.141 0.016 10 0 ACAERM CC(=O)NCCS[C@@H](C)C(=O)[O-] 37406396 166276536 /nfs/dbraw/zinc/27/65/36/166276536.db2.gz PVPPXFHNQLBVMM-YFKPBYRVSA-N -1 0 191.252 0.329 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])c1ccncc1 77278615 166277526 /nfs/dbraw/zinc/27/75/26/166277526.db2.gz ABXMJHRVJQMROF-MRVPVSSYSA-N -1 0 194.190 0.343 10 0 ACAERM CC(=O)N[C@@H](CC=C(C)C)C(=O)[O-] 13355168 166277574 /nfs/dbraw/zinc/27/75/74/166277574.db2.gz RKGKDLLDINHZOZ-QMMMGPOBSA-N -1 0 185.223 0.932 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])c1ccco1 34250181 166278301 /nfs/dbraw/zinc/27/83/01/166278301.db2.gz YBWSLCGKTALTFJ-SSDOTTSWSA-N -1 0 183.163 0.541 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 39082955 166279292 /nfs/dbraw/zinc/27/92/92/166279292.db2.gz CISYFNQLQVDBLT-XKSSXDPKSA-N -1 0 195.218 0.542 10 0 ACAERM CC(=O)N[C@@H]1CCCC[C@H]1C(=O)[O-] 8317044 166279347 /nfs/dbraw/zinc/27/93/47/166279347.db2.gz XEWCXCCHQSUMHW-HTQZYQBOSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])c1ccco1 34250179 166279387 /nfs/dbraw/zinc/27/93/87/166279387.db2.gz YBWSLCGKTALTFJ-ZETCQYMHSA-N -1 0 183.163 0.541 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])C[C@@H]2C=C[C@H]1C2 39082951 166279409 /nfs/dbraw/zinc/27/94/09/166279409.db2.gz CISYFNQLQVDBLT-WEDXCCLWSA-N -1 0 195.218 0.542 10 0 ACAERM CC(=O)N[C@@H](Cc1ccco1)C(=O)[O-] 70186613 166279568 /nfs/dbraw/zinc/27/95/68/166279568.db2.gz GFVYWXULHGXCNE-QMMMGPOBSA-N -1 0 197.190 0.411 10 0 ACAERM CC(=O)N[C@@H]1CCC[C@@H](C(=O)[O-])C1 70726665 166280236 /nfs/dbraw/zinc/28/02/36/166280236.db2.gz XJBZHHSZIIUCOM-HTQZYQBOSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)N[C@@H](Cc1cc[nH]c1)C(=O)[O-] 71507285 166280773 /nfs/dbraw/zinc/28/07/73/166280773.db2.gz WPSIWWJOBUADCY-QMMMGPOBSA-N -1 0 196.206 0.147 10 0 ACAERM CC(=O)N[C@H](C(=O)[O-])c1ccncc1 77278609 166280927 /nfs/dbraw/zinc/28/09/27/166280927.db2.gz ABXMJHRVJQMROF-QMMMGPOBSA-N -1 0 194.190 0.343 10 0 ACAERM CC(=O)N[C@@H]1CS[C@@H](C(=O)[O-])C1 82390896 166280962 /nfs/dbraw/zinc/28/09/62/166280962.db2.gz VAGLDXPNYQJCHB-NTSWFWBYSA-N -1 0 189.236 0.081 10 0 ACAERM CC(=O)N[C@@H]1CS[C@H](C(=O)[O-])C1 82390898 166281332 /nfs/dbraw/zinc/28/13/32/166281332.db2.gz VAGLDXPNYQJCHB-WDSKDSINSA-N -1 0 189.236 0.081 10 0 ACAERM CC(=O)N[C@H]1CS[C@@H](C(=O)[O-])C1 82390895 166282246 /nfs/dbraw/zinc/28/22/46/166282246.db2.gz VAGLDXPNYQJCHB-PHDIDXHHSA-N -1 0 189.236 0.081 10 0 ACAERM CC(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1 70726667 166282248 /nfs/dbraw/zinc/28/22/48/166282248.db2.gz XJBZHHSZIIUCOM-SFYZADRCSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)N[C@H](Cc1ccco1)C(=O)[O-] 70186614 166282251 /nfs/dbraw/zinc/28/22/51/166282251.db2.gz GFVYWXULHGXCNE-MRVPVSSYSA-N -1 0 197.190 0.411 10 0 ACAERM CC(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 70726661 166282270 /nfs/dbraw/zinc/28/22/70/166282270.db2.gz XJBZHHSZIIUCOM-YUMQZZPRSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)N[C@H]1CS[C@H](C(=O)[O-])C1 82390897 166282321 /nfs/dbraw/zinc/28/23/21/166282321.db2.gz VAGLDXPNYQJCHB-RITPCOANSA-N -1 0 189.236 0.081 10 0 ACAERM CC(=O)N[C@H](Cc1cc[nH]c1)C(=O)[O-] 71507286 166282480 /nfs/dbraw/zinc/28/24/80/166282480.db2.gz WPSIWWJOBUADCY-MRVPVSSYSA-N -1 0 196.206 0.147 10 0 ACAERM CC(=O)N[C@H](CC=C(C)C)C(=O)[O-] 13355172 166282956 /nfs/dbraw/zinc/28/29/56/166282956.db2.gz RKGKDLLDINHZOZ-MRVPVSSYSA-N -1 0 185.223 0.932 10 0 ACAERM CC(=O)N[C@H]1CCCC[C@@H]1C(=O)[O-] 8317043 166283134 /nfs/dbraw/zinc/28/31/34/166283134.db2.gz XEWCXCCHQSUMHW-YUMQZZPRSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)Nc1cn(C)c(C(=O)[O-])n1 39126356 166284948 /nfs/dbraw/zinc/28/49/48/166284948.db2.gz ZUODGWGABLNXMN-UHFFFAOYSA-N -1 0 183.167 0.077 10 0 ACAERM CC(=O)Nc1ncnc(=S)[n-]1 95952042 166285022 /nfs/dbraw/zinc/28/50/22/166285022.db2.gz QHYKURUNIHHXLV-UHFFFAOYSA-N -1 0 170.197 0.493 10 0 ACAERM CC(=O)Nc1ncc(F)c(=O)[n-]1 253569949 166285422 /nfs/dbraw/zinc/28/54/22/166285422.db2.gz MZLKRMFQMCDIIU-UHFFFAOYSA-N -1 0 171.131 0.280 10 0 ACAERM CC(=O)Nc1ncc(F)cc1C(=O)[O-] 40441720 166285698 /nfs/dbraw/zinc/28/56/98/166285698.db2.gz NBIDXBCIFXYOLH-UHFFFAOYSA-N -1 0 198.153 0.877 10 0 ACAERM CC(=O)Nc1n[n-]c(C)cc1=O 5424987 166285906 /nfs/dbraw/zinc/28/59/06/166285906.db2.gz PSQIKYRNQLTHDK-UHFFFAOYSA-N -1 0 167.168 0.037 10 0 ACAERM CC(=O)Nc1n[n-]c(C)nc1=S 196246010 166285993 /nfs/dbraw/zinc/28/59/93/166285993.db2.gz HEGLNHOEFXRCOH-UHFFFAOYSA-N -1 0 184.224 0.801 10 0 ACAERM CC(=O)Nc1cnn([C@@H](C)C(=O)[O-])c1 40539178 166285996 /nfs/dbraw/zinc/28/59/96/166285996.db2.gz RCIHJMHWXNIBAK-YFKPBYRVSA-N -1 0 197.194 0.487 10 0 ACAERM CC(=O)Nc1nc(C(=O)[O-])cnc1C 39082888 166286308 /nfs/dbraw/zinc/28/63/08/166286308.db2.gz HAYAKMDQUYAPJC-UHFFFAOYSA-N -1 0 195.178 0.442 10 0 ACAERM CC(=O)Nc1cnn([C@H](C)C(=O)[O-])c1 40539180 166286312 /nfs/dbraw/zinc/28/63/12/166286312.db2.gz RCIHJMHWXNIBAK-RXMQYKEDSA-N -1 0 197.194 0.487 10 0 ACAERM CC(=O)Nc1ncc(C(=O)[O-])c(C)n1 45817377 166286511 /nfs/dbraw/zinc/28/65/11/166286511.db2.gz YJGWSDYXXKRCJX-UHFFFAOYSA-N -1 0 195.178 0.442 10 0 ACAERM CC(=O)Nc1cnc(C(=O)[O-])cc1N 14944684 166286730 /nfs/dbraw/zinc/28/67/30/166286730.db2.gz OKNLQYZKSDZFTL-UHFFFAOYSA-N -1 0 195.178 0.320 10 0 ACAERM CC(=O)Nc1nccnc1C(=O)[O-] 38973533 166286752 /nfs/dbraw/zinc/28/67/52/166286752.db2.gz DFHJWBVMALKEHL-UHFFFAOYSA-N -1 0 181.151 0.133 10 0 in-vitro ACAERM CC(=O)OP(=O)([O-])OC(C)=O 5166276 166288056 /nfs/dbraw/zinc/28/80/56/166288056.db2.gz XLLNINGEDIOQGQ-UHFFFAOYSA-N -1 0 182.068 0.213 10 0 ACAERM CC(=O)OC[C@@H]1C[C@H]1C(=O)[O-] 39017344 166288085 /nfs/dbraw/zinc/28/80/85/166288085.db2.gz MORWYGLVZPSWQJ-NTSWFWBYSA-N -1 0 158.153 0.270 10 0 ACAERM CC(=O)OC[C@H]1C[C@@H]1C(=O)[O-] 39066775 166288783 /nfs/dbraw/zinc/28/87/83/166288783.db2.gz MORWYGLVZPSWQJ-RITPCOANSA-N -1 0 158.153 0.270 10 0 ACAERM CC(=O)O[C@@H](C)CC(=O)[O-] 14444604 166290718 /nfs/dbraw/zinc/29/07/18/166290718.db2.gz RVBYGWWJLVDBHM-BYPYZUCNSA-N -1 0 146.142 0.413 10 0 ACAERM CC(=O)S[C@@H](C)C(=O)[O-] 13900614 166295169 /nfs/dbraw/zinc/29/51/69/166295169.db2.gz SQFDPVZBYCOAJO-VKHMYHEASA-N -1 0 148.183 0.739 10 0 in-vitro ACAERM CC(=O)S[C@H](C)C(=O)[O-] 7992 166295341 /nfs/dbraw/zinc/29/53/41/166295341.db2.gz SQFDPVZBYCOAJO-GSVOUGTGSA-N -1 0 148.183 0.739 10 0 ACAERM CC(=O)Oc1ccc(N)cc1C(=O)[O-] 39406706 166296843 /nfs/dbraw/zinc/29/68/43/166296843.db2.gz PNKIVCMRLDCYJE-UHFFFAOYSA-N -1 0 195.174 0.892 10 0 ACAERM CC(=O)[C@@H](F)/C(C)=C\C(=O)[O-] 100293661 166298143 /nfs/dbraw/zinc/29/81/43/166298143.db2.gz JEUCVEGMWQSSJQ-AVALRIAPSA-N -1 0 160.144 0.944 10 0 ACAERM CC(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 34582568 166298165 /nfs/dbraw/zinc/29/81/65/166298165.db2.gz AUVJPOODTYNOMA-CRCLSJGQSA-N -1 0 144.170 0.932 10 0 ACAERM CC(=O)[C@@H](F)/C(C)=C/C(=O)[O-] 100093812 166298945 /nfs/dbraw/zinc/29/89/45/166298945.db2.gz JEUCVEGMWQSSJQ-SDLBARTOSA-N -1 0 160.144 0.944 10 0 ACAERM CC(=O)[C@@H](C)[C@H](C)C(=O)[O-] 34582575 166299005 /nfs/dbraw/zinc/29/90/05/166299005.db2.gz AUVJPOODTYNOMA-WHFBIAKZSA-N -1 0 144.170 0.932 10 0 ACAERM CC(=O)[C@@H](C)N1CCCC[C@@H]1C(=O)[O-] 62454607 166299672 /nfs/dbraw/zinc/29/96/72/166299672.db2.gz QQIUIWUWLBAXHU-VXNVDRBHSA-N -1 0 199.250 0.903 10 0 ACAERM CC([O-])=C1C(=O)CC[C@H](C)C1=O 39072429 166300589 /nfs/dbraw/zinc/30/05/89/166300589.db2.gz MMPTYALDYQTEML-YLWLKBPMSA-N -1 0 168.192 0.760 10 0 ACAERM CC(=O)C1=C([O-])C(C)(C)OC1=O 100113686 166301712 /nfs/dbraw/zinc/30/17/12/166301712.db2.gz ZIUVMQMEZATRLE-YFKPBYRVSA-N -1 0 170.164 0.096 10 0 ACAERM CC([O-])=C1C(=O)CC[C@@H](C)C1=O 39072427 166301875 /nfs/dbraw/zinc/30/18/75/166301875.db2.gz MMPTYALDYQTEML-SVGQVSJJSA-N -1 0 168.192 0.760 10 0 ACAERM CC(=O)C1=C([O-])CSC1=O 100220858 166302267 /nfs/dbraw/zinc/30/22/67/166302267.db2.gz VVUJWALAKCWLFQ-RXMQYKEDSA-N -1 0 158.178 0.034 10 0 ACAERM CC([O-])=C1C(=O)C[C@H](C)OC1=O 100002678 166302322 /nfs/dbraw/zinc/30/23/22/166302322.db2.gz SSFLATOFEQQGHR-MHTLYPKNSA-N -1 0 170.164 0.096 10 0 ACAERM CC([O-])=C1C(=O)C[C@@H](C)OC1=O 100002676 166302464 /nfs/dbraw/zinc/30/24/64/166302464.db2.gz SSFLATOFEQQGHR-CLZZGJSISA-N -1 0 170.164 0.096 10 0 ACAERM CC([O-])=C1N=C(c2ccco2)OC1=O 106625622 166303546 /nfs/dbraw/zinc/30/35/46/166303546.db2.gz UZAHDOUAPBDWJZ-ZETCQYMHSA-N -1 0 193.158 0.541 10 0 ACAERM CC([O-])=C1N=C(C(C)(C)C)OC1=O 106624574 166303629 /nfs/dbraw/zinc/30/36/29/166303629.db2.gz XUYYPXBFBDLJQR-LURJTMIESA-N -1 0 183.207 0.945 10 0 ACAERM CC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C 39070327 166303731 /nfs/dbraw/zinc/30/37/31/166303731.db2.gz DBIPVNZNXKVLTL-PHDIDXHHSA-N -1 0 156.181 0.932 10 0 ACAERM CC([O-])=C1N=C(C2CC2)OC1=O 106623083 166303741 /nfs/dbraw/zinc/30/37/41/166303741.db2.gz FZLAOJMQYRLLRG-LURJTMIESA-N -1 0 167.164 0.309 10 0 ACAERM CC([O-])=C1N=C(C(C)C)OC1=O 106623316 166304577 /nfs/dbraw/zinc/30/45/77/166304577.db2.gz PKDMOJMZUDBBLE-LURJTMIESA-N -1 0 169.180 0.555 10 0 ACAERM CC([O-])=C1N=C(C2CCC2)OC1=O 106624325 166304660 /nfs/dbraw/zinc/30/46/60/166304660.db2.gz OPBXPBANKMDUPN-ZETCQYMHSA-N -1 0 181.191 0.699 10 0 ACAERM CC([O-])=C1N=C(CC(C)C)OC1=O 106624570 166304855 /nfs/dbraw/zinc/30/48/55/166304855.db2.gz RMTBTDYYGGGMPH-QMMMGPOBSA-N -1 0 183.207 0.945 10 0 ACAERM CC(=O)[C@H](C)[C@@H](C)C(=O)[O-] 34582572 166305917 /nfs/dbraw/zinc/30/59/17/166305917.db2.gz AUVJPOODTYNOMA-RFZPGFLSSA-N -1 0 144.170 0.932 10 0 ACAERM CC(=O)[C@H](C)[C@H](C)C(=O)[O-] 34582578 166306734 /nfs/dbraw/zinc/30/67/34/166306734.db2.gz AUVJPOODTYNOMA-UHNVWZDZSA-N -1 0 144.170 0.932 10 0 ACAERM CC(=O)[C@H](C)N1CCCC[C@@H]1C(=O)[O-] 62454604 166306960 /nfs/dbraw/zinc/30/69/60/166306960.db2.gz QQIUIWUWLBAXHU-IONNQARKSA-N -1 0 199.250 0.903 10 0 ACAERM CC(=O)C1=C([O-])CSC1=O 100220861 166308288 /nfs/dbraw/zinc/30/82/88/166308288.db2.gz VVUJWALAKCWLFQ-YFKPBYRVSA-N -1 0 158.178 0.034 10 0 ACAERM CC([O-])=C1C(=O)CC[C@@H](C)C1=O 39072423 166308305 /nfs/dbraw/zinc/30/83/05/166308305.db2.gz MMPTYALDYQTEML-XRGYYRRGSA-N -1 0 168.192 0.760 10 0 ACAERM CC(=O)[C@H](F)/C(C)=C/C(=O)[O-] 39125432 166308496 /nfs/dbraw/zinc/30/84/96/166308496.db2.gz JEUCVEGMWQSSJQ-KGGZQZJCSA-N -1 0 160.144 0.944 10 0 ACAERM CC([O-])=C1C(=O)C[C@@H](C)OC1=O 100002674 166309234 /nfs/dbraw/zinc/30/92/34/166309234.db2.gz SSFLATOFEQQGHR-FBCQKBJTSA-N -1 0 170.164 0.096 10 0 ACAERM CC(=O)[C@H](F)/C(C)=C\C(=O)[O-] 100293666 166309329 /nfs/dbraw/zinc/30/93/29/166309329.db2.gz JEUCVEGMWQSSJQ-KFOINNEUSA-N -1 0 160.144 0.944 10 0 ACAERM CC(=O)C1=C([O-])C(C)(C)OC1=O 100113683 166309386 /nfs/dbraw/zinc/30/93/86/166309386.db2.gz ZIUVMQMEZATRLE-RXMQYKEDSA-N -1 0 170.164 0.096 10 0 ACAERM CC([O-])=C1C(=O)C[C@H](C)OC1=O 100002675 166309593 /nfs/dbraw/zinc/30/95/93/166309593.db2.gz SSFLATOFEQQGHR-FFWSUHOLSA-N -1 0 170.164 0.096 10 0 ACAERM CC([O-])=C1C(=O)CC[C@H](C)C1=O 39072425 166310346 /nfs/dbraw/zinc/31/03/46/166310346.db2.gz MMPTYALDYQTEML-XNCJUZBTSA-N -1 0 168.192 0.760 10 0 ACAERM CC([O-])=C1N=C(C2CC2)OC1=O 106623082 166310781 /nfs/dbraw/zinc/31/07/81/166310781.db2.gz FZLAOJMQYRLLRG-ZCFIWIBFSA-N -1 0 167.164 0.309 10 0 ACAERM CC(=O)[C@H]1C[C@H]1C(=O)[O-] 39068337 166310898 /nfs/dbraw/zinc/31/08/98/166310898.db2.gz HYILWFYAUMCTTP-RFZPGFLSSA-N -1 0 128.127 0.296 10 0 ACAERM CC([O-])=C1N=C(C2CCC2)OC1=O 106624324 166311061 /nfs/dbraw/zinc/31/10/61/166311061.db2.gz OPBXPBANKMDUPN-SSDOTTSWSA-N -1 0 181.191 0.699 10 0 ACAERM CC([O-])=C1N=C(C(C)C)OC1=O 106623314 166311135 /nfs/dbraw/zinc/31/11/35/166311135.db2.gz PKDMOJMZUDBBLE-ZCFIWIBFSA-N -1 0 169.180 0.555 10 0 ACAERM CC([O-])=C1N=C(C(C)(C)C)OC1=O 106624572 166311942 /nfs/dbraw/zinc/31/19/42/166311942.db2.gz XUYYPXBFBDLJQR-ZCFIWIBFSA-N -1 0 183.207 0.945 10 0 ACAERM CC([O-])=C1N=C(CC(C)C)OC1=O 106624568 166312006 /nfs/dbraw/zinc/31/20/06/166312006.db2.gz RMTBTDYYGGGMPH-MRVPVSSYSA-N -1 0 183.207 0.945 10 0 ACAERM CC([O-])=C1N=C(c2ccco2)OC1=O 106625619 166312388 /nfs/dbraw/zinc/31/23/88/166312388.db2.gz UZAHDOUAPBDWJZ-SSDOTTSWSA-N -1 0 193.158 0.541 10 0 ACAERM CC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C 39070332 166312461 /nfs/dbraw/zinc/31/24/61/166312461.db2.gz DBIPVNZNXKVLTL-WDSKDSINSA-N -1 0 156.181 0.932 10 0 ACAERM CC(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C 39070329 166312619 /nfs/dbraw/zinc/31/26/19/166312619.db2.gz DBIPVNZNXKVLTL-NTSWFWBYSA-N -1 0 156.181 0.932 10 0 ACAERM CC(=O)c1c(C)oc([O-])cc1=O 136115804 166313156 /nfs/dbraw/zinc/31/31/56/166313156.db2.gz ZFJZTIBQMNSGFW-UHFFFAOYSA-N -1 0 168.148 0.856 10 0 ACAERM CC(=O)c1c([O-])c(C)nn1C 39133998 166313428 /nfs/dbraw/zinc/31/34/28/166313428.db2.gz RPJLYKHNKUUIRH-UHFFFAOYSA-N -1 0 154.169 0.637 10 0 ACAERM CC(=O)c1c([O-])c(C)coc1=O 39072314 166313490 /nfs/dbraw/zinc/31/34/90/166313490.db2.gz DNGMUGVTTFCQIL-UHFFFAOYSA-N -1 0 168.148 0.856 10 0 ACAERM CC(=O)c1n[nH]cc1C(=O)[O-] 82407163 166313832 /nfs/dbraw/zinc/31/38/32/166313832.db2.gz DHXXZVWRZDRCNR-UHFFFAOYSA-N -1 0 154.125 0.311 10 0 ACAERM CC(=O)c1c(C)[nH]cc(C(=O)[O-])c1=O 39202787 166313937 /nfs/dbraw/zinc/31/39/37/166313937.db2.gz HBZUGHTZKQFABH-UHFFFAOYSA-N -1 0 195.174 0.584 10 0 ACAERM CC(=O)c1c(C)cc(N)nc1C(=O)[O-] 35569790 166314309 /nfs/dbraw/zinc/31/43/09/166314309.db2.gz HQTGUSWJWVDGBV-UHFFFAOYSA-N -1 0 194.190 0.873 10 0 ACAERM CC(=O)c1c(CC(=O)[O-])ccn1C 82396108 166314381 /nfs/dbraw/zinc/31/43/81/166314381.db2.gz PTNADHCWPAJGSF-UHFFFAOYSA-N -1 0 181.191 0.855 10 0 ACAERM CC(=O)c1[nH]ccc1CC(=O)[O-] 82402735 166314533 /nfs/dbraw/zinc/31/45/33/166314533.db2.gz NYMKPXGGWLPDCJ-UHFFFAOYSA-N -1 0 167.164 0.844 10 0 ACAERM CC(=O)c1c(C)cc(=O)oc1[O-] 1595176 166314919 /nfs/dbraw/zinc/31/49/19/166314919.db2.gz HURSXDKEYMJYED-UHFFFAOYSA-N -1 0 168.148 0.856 10 0 ACAERM CC(=O)c1c(N)cncc1C(=O)[O-] 95773459 166315284 /nfs/dbraw/zinc/31/52/84/166315284.db2.gz WMTUHEFBPSSYBC-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1c(C(=O)[O-])cc[nH]c1=O 95773813 166315335 /nfs/dbraw/zinc/31/53/35/166315335.db2.gz IKLYOHBUPVQLGD-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1n[nH]c(C)c1C(=O)[O-] 82402216 166315409 /nfs/dbraw/zinc/31/54/09/166315409.db2.gz KCYUHEYWEGUTKN-UHFFFAOYSA-N -1 0 168.152 0.619 10 0 ACAERM CC(=O)c1c(O)cncc1C(=O)[O-] 95773739 166315704 /nfs/dbraw/zinc/31/57/04/166315704.db2.gz SPCXVWAOTRUVQJ-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1cc(C)c(N)nc1C(=O)[O-] 35569747 166316235 /nfs/dbraw/zinc/31/62/35/166316235.db2.gz UWCUYZJNHVDJRI-UHFFFAOYSA-N -1 0 194.190 0.873 10 0 ACAERM CC(=O)c1c[nH]cc(C(=O)[O-])c1=O 39202791 166316467 /nfs/dbraw/zinc/31/64/67/166316467.db2.gz KMXYDCRIOXMNAH-UHFFFAOYSA-N -1 0 181.147 0.276 10 0 ACAERM CC(=O)c1c(O)cc([O-])c(C=O)c1O 13307125 166316625 /nfs/dbraw/zinc/31/66/25/166316625.db2.gz BLXBWUKHERTOFC-UHFFFAOYSA-N -1 0 196.158 0.819 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])cc(=O)[nH]1 82396208 166316654 /nfs/dbraw/zinc/31/66/54/166316654.db2.gz YSRQTXXQSZHMND-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])c[nH]c1=O 82396207 166316866 /nfs/dbraw/zinc/31/68/66/166316866.db2.gz FXDKDNPCNXRDTN-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])ncc1O 95773755 166317021 /nfs/dbraw/zinc/31/70/21/166317021.db2.gz SUEAGLTXMXZURU-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1c([O-])ccoc1=O 40163790 166317406 /nfs/dbraw/zinc/31/74/06/166317406.db2.gz KPDJNCOLFLRXQK-UHFFFAOYSA-N -1 0 154.121 0.548 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])c(N)cn1 95768971 166317562 /nfs/dbraw/zinc/31/75/62/166317562.db2.gz BDGJBFSBTIZOPO-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])on1 82406842 166317576 /nfs/dbraw/zinc/31/75/76/166317576.db2.gz QJRFIAVNIKMPJE-UHFFFAOYSA-N -1 0 155.109 0.575 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])ncc1N 95773470 166317585 /nfs/dbraw/zinc/31/75/85/166317585.db2.gz ROPCQIKFCIWJAR-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])cc(C=O)n1 95766148 166317641 /nfs/dbraw/zinc/31/76/41/166317641.db2.gz VVMQYNITIYNHGX-UHFFFAOYSA-N -1 0 193.158 0.795 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])cc(N)c1O 41652413 166317712 /nfs/dbraw/zinc/31/77/12/166317712.db2.gz NGDQRQJDYQONKM-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])cnc1N 95773503 166317720 /nfs/dbraw/zinc/31/77/20/166317720.db2.gz LSJGDZPZIUGEGB-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])cc(N)n1 95766140 166317753 /nfs/dbraw/zinc/31/77/53/166317753.db2.gz IUDONNWPTJLMEF-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])c(O)cc1O 75598668 166317936 /nfs/dbraw/zinc/31/79/36/166317936.db2.gz CDLAHLDAHDUYTD-UHFFFAOYSA-N -1 0 196.158 0.999 10 0 ACAERM CC(=O)c1c(C(=O)[O-])[nH]ccc1=O 95773801 166317988 /nfs/dbraw/zinc/31/79/88/166317988.db2.gz YXJLRUOQANJTMF-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1cc(=O)cc(C=O)[n-]1 95765548 166318405 /nfs/dbraw/zinc/31/84/05/166318405.db2.gz ZXZHSPDPCQWFJV-UHFFFAOYSA-N -1 0 165.148 0.802 10 0 ACAERM CC(=O)c1cc(CC(=O)[O-])cc(=O)[nH]1 95767539 166318468 /nfs/dbraw/zinc/31/84/68/166318468.db2.gz BXKTYKMVMNQPHZ-UHFFFAOYSA-N -1 0 195.174 0.617 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])[nH]c(=O)c1 95766042 166318637 /nfs/dbraw/zinc/31/86/37/166318637.db2.gz RSLTXKHCLSNUHZ-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1cc(N)cc(C(=O)[O-])n1 95766028 166318639 /nfs/dbraw/zinc/31/86/39/166318639.db2.gz ZIDYYLKUNPNDKL-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cc(=O)cc(CC(=O)[O-])[nH]1 95767221 166318929 /nfs/dbraw/zinc/31/89/29/166318929.db2.gz GKCSJHFGMZENDY-UHFFFAOYSA-N -1 0 195.174 0.617 10 0 ACAERM CC(=O)c1cc(CC(=O)[O-])cc(N)n1 95767520 166319089 /nfs/dbraw/zinc/31/90/89/166319089.db2.gz AEDJHQFPSJVVRR-UHFFFAOYSA-N -1 0 194.190 0.494 10 0 ACAERM CC(=O)c1cc(N)c(O)c(C(=O)[O-])c1 82386865 166319127 /nfs/dbraw/zinc/31/91/27/166319127.db2.gz DNZSDJCAOYHJSS-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM CC(=O)c1cc(O)cc(N)c1C(=O)[O-] 39082857 166319238 /nfs/dbraw/zinc/31/92/38/166319238.db2.gz NJMNLIOSKMCQRY-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM CC(=O)c1cc(C=O)cc(C(=O)[O-])n1 95766035 166319373 /nfs/dbraw/zinc/31/93/73/166319373.db2.gz GVTFSAVNJTZLDE-UHFFFAOYSA-N -1 0 193.158 0.795 10 0 ACAERM CC(=O)c1cc(CC(=O)[O-])[nH]c(=O)c1 95767393 166319460 /nfs/dbraw/zinc/31/94/60/166319460.db2.gz CZJJTUOQHIBZFW-UHFFFAOYSA-N -1 0 195.174 0.617 10 0 ACAERM CC(=O)c1cc(F)c([O-])[nH]c1=O 39069473 166319480 /nfs/dbraw/zinc/31/94/80/166319480.db2.gz LIMXYMUFVPOPPJ-UHFFFAOYSA-N -1 0 171.127 0.422 10 0 ACAERM CC(=O)c1cc(CC(=O)[O-])n(C)n1 82395461 166319578 /nfs/dbraw/zinc/31/95/78/166319578.db2.gz RZGSACRODCZHAG-UHFFFAOYSA-N -1 0 182.179 0.250 10 0 ACAERM CC(=O)c1cc(C=O)c([O-])cn1 95773918 166319755 /nfs/dbraw/zinc/31/97/55/166319755.db2.gz LEUQGFBUULOIHQ-UHFFFAOYSA-N -1 0 165.148 0.802 10 0 ACAERM CC(=O)c1cc(N)nc(CC(=O)[O-])c1 95767200 166320111 /nfs/dbraw/zinc/32/01/11/166320111.db2.gz KKJXWPGCWAGCFQ-UHFFFAOYSA-N -1 0 194.190 0.494 10 0 ACAERM CC(=O)c1cc(N)cc(CC(=O)[O-])n1 95767382 166320164 /nfs/dbraw/zinc/32/01/64/166320164.db2.gz GMJGQSJXRAPVCW-UHFFFAOYSA-N -1 0 194.190 0.494 10 0 ACAERM CC(=O)c1cc(=O)cc(C(=O)[O-])[nH]1 95765915 166320178 /nfs/dbraw/zinc/32/01/78/166320178.db2.gz GSDCZIUFFBOESV-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1cc(N)c(C(=O)[O-])cn1 95769004 166320191 /nfs/dbraw/zinc/32/01/91/166320191.db2.gz RMXYNJUEATUASB-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cc(C=O)nc(C(=O)[O-])c1 95765906 166320268 /nfs/dbraw/zinc/32/02/68/166320268.db2.gz KVSCQPHNGIWMNV-UHFFFAOYSA-N -1 0 193.158 0.795 10 0 ACAERM CC(=O)c1cc(=O)[nH][n-]1 39068198 166320385 /nfs/dbraw/zinc/32/03/85/166320385.db2.gz WYJJSRUBKWIGNX-UHFFFAOYSA-N -1 0 126.115 0.318 10 0 ACAERM CC(=O)c1cc(=O)[n-]o1 83267348 166320572 /nfs/dbraw/zinc/32/05/72/166320572.db2.gz WEDZRWALSUBBEG-UHFFFAOYSA-N -1 0 127.099 0.583 10 0 ACAERM CC(=O)c1cc(N)nc(C(=O)[O-])c1 95765894 166320720 /nfs/dbraw/zinc/32/07/20/166320720.db2.gz APNFYSVETAJZRM-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cc(C=O)ncc1[O-] 95773751 166320746 /nfs/dbraw/zinc/32/07/46/166320746.db2.gz KZDYTDWEPPEEFO-UHFFFAOYSA-N -1 0 165.148 0.802 10 0 ACAERM CC(=O)c1cc[nH]c1CC(=O)[O-] 45796535 166321320 /nfs/dbraw/zinc/32/13/20/166321320.db2.gz ZNSVTHHYFYCGCQ-UHFFFAOYSA-N -1 0 167.164 0.844 10 0 ACAERM CC(=O)c1ccc(C(=O)[O-])c(=O)[nH]1 39342081 166321701 /nfs/dbraw/zinc/32/17/01/166321701.db2.gz CNMNDMRAJGRXKC-UHFFFAOYSA-N -1 0 181.147 0.276 10 0 ACAERM CC(=O)c1ccc(C(=O)[O-])c(N)n1 95769065 166322146 /nfs/dbraw/zinc/32/21/46/166322146.db2.gz CTBMZGPPYGQBIZ-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1ccc(C(=O)[O-])[nH]c1=O 95773836 166322177 /nfs/dbraw/zinc/32/21/77/166322177.db2.gz NWQBOUWPNBNGIJ-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1ccc(S(=O)(=O)[O-])o1 62719781 166323943 /nfs/dbraw/zinc/32/39/43/166323943.db2.gz NGOVLKRYCCZTTH-UHFFFAOYSA-N -1 0 190.176 0.729 10 0 ACAERM CC(=O)c1ccc(CC(=O)[O-])[nH]1 82852494 166324645 /nfs/dbraw/zinc/32/46/45/166324645.db2.gz BVTVYVIMUUROIF-UHFFFAOYSA-N -1 0 167.164 0.844 10 0 ACAERM CC(=O)c1ccc(CC(=O)[O-])n1C 38671908 166324876 /nfs/dbraw/zinc/32/48/76/166324876.db2.gz QTPAUDWUWBSRLX-UHFFFAOYSA-N -1 0 181.191 0.855 10 0 ACAERM CC(=O)c1ccc(N)c(C(=O)[O-])n1 95769078 166325338 /nfs/dbraw/zinc/32/53/38/166325338.db2.gz UPJFHVAIUUOKMX-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1ccc([O-])c(C=O)n1 95774029 166325539 /nfs/dbraw/zinc/32/55/39/166325539.db2.gz ZEZHCVNYSBXEQK-UHFFFAOYSA-N -1 0 165.148 0.802 10 0 ACAERM CC(=O)c1ccc([O-])[nH]c1=O 100220330 166326112 /nfs/dbraw/zinc/32/61/12/166326112.db2.gz ZHZGZJKMHXILGB-UHFFFAOYSA-N -1 0 153.137 0.283 10 0 ACAERM CC(=O)c1ccc(O)c(C(=O)[O-])c1O 75598675 166326232 /nfs/dbraw/zinc/32/62/32/166326232.db2.gz XQESLCWACKSHSE-UHFFFAOYSA-N -1 0 196.158 0.999 10 0 ACAERM CC(=O)c1cnc(C(=O)[O-])c(N)c1 95769091 166329408 /nfs/dbraw/zinc/32/94/08/166329408.db2.gz PGATXNLHULTGFL-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cc[nH+]c(C(=O)[O-])c1[O-] 95773718 166329466 /nfs/dbraw/zinc/32/94/66/166329466.db2.gz MHEVNNADFMXPBO-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1cnc(C(=O)[O-])cc1N 95773490 166330257 /nfs/dbraw/zinc/33/02/57/166330257.db2.gz CONGOMXOYMUSHY-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1ccnc(N)c1C(=O)[O-] 95769033 166330835 /nfs/dbraw/zinc/33/08/35/166330835.db2.gz PCGFGQOHHYSKBB-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cnc(C(=O)[O-])cc1O 95773785 166331061 /nfs/dbraw/zinc/33/10/61/166331061.db2.gz XDHQAEYRKVPBGF-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1cnc(N)c(C(=O)[O-])c1 95769051 166331239 /nfs/dbraw/zinc/33/12/39/166331239.db2.gz MTYNPKVGVFIENJ-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1ccnc(C(=O)[O-])c1N 95769109 166331241 /nfs/dbraw/zinc/33/12/41/166331241.db2.gz KWNOBGZWCWQYOE-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cccn1CC(=O)[O-] 39058643 166331360 /nfs/dbraw/zinc/33/13/60/166331360.db2.gz JEDMETMFXSGOCH-UHFFFAOYSA-N -1 0 167.164 0.775 10 0 ACAERM CC(=O)c1cnc(C=O)c([O-])c1 95774044 166331431 /nfs/dbraw/zinc/33/14/31/166331431.db2.gz CHZBJTBBVSTUGQ-UHFFFAOYSA-N -1 0 165.148 0.802 10 0 ACAERM CC(=O)c1nc(C(=O)[O-])c(C)o1 75844548 166331976 /nfs/dbraw/zinc/33/19/76/166331976.db2.gz ADEXXHIRPNDGOR-UHFFFAOYSA-N -1 0 169.136 0.884 10 0 ACAERM CC(=O)c1[nH]nc(C(=O)[O-])c1C 82402215 166332148 /nfs/dbraw/zinc/33/21/48/166332148.db2.gz OKAYIIHTBUJPHN-UHFFFAOYSA-N -1 0 168.152 0.619 10 0 ACAERM CC(=O)c1c[n-]c2c[nH]nc2c1=O 79021360 166332173 /nfs/dbraw/zinc/33/21/73/166332173.db2.gz JKFMFAFKVFIVTF-UHFFFAOYSA-N -1 0 177.163 0.866 10 0 ACAERM C[C@@H]1OCC[C@]12C[C@@H]2C(=O)[O-] 133571677 343922809 /nfs/dbraw/zinc/92/28/09/343922809.db2.gz KXTWAUZEBXKMLC-BBVRLYRLSA-N -1 0 156.181 0.886 10 0 ACAERM CC(=O)c1nc(C(=O)[O-])ccc1O 95773852 166332652 /nfs/dbraw/zinc/33/26/52/166332652.db2.gz FZRFAQGPRJVOAC-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1nc(C=O)ccc1[O-] 95773848 166332669 /nfs/dbraw/zinc/33/26/69/166332669.db2.gz HQPUWFBUTPQODG-UHFFFAOYSA-N -1 0 165.148 0.802 10 0 ACAERM CC(=O)c1cncc(N)c1C(=O)[O-] 95768952 166333226 /nfs/dbraw/zinc/33/32/26/166333226.db2.gz MFZDBCSSTJCMOF-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1nc(C(=O)[O-])ccc1N 95773511 166333350 /nfs/dbraw/zinc/33/33/50/166333350.db2.gz KTSNIXBYMLTMKY-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1cncc([O-])c1C=O 95773907 166333422 /nfs/dbraw/zinc/33/34/22/166333422.db2.gz SESSAPYISPHWNE-UHFFFAOYSA-N -1 0 165.148 0.802 10 0 ACAERM CC(=O)c1c[nH]c(=NC#N)nc1[O-] 72467782 166333438 /nfs/dbraw/zinc/33/34/38/166333438.db2.gz VXVCOXCWAOFHPB-UHFFFAOYSA-N -1 0 178.151 0.278 10 0 ACAERM CC(=O)c1nnc(C(C)=O)[n-]1 32297603 166333520 /nfs/dbraw/zinc/33/35/20/166333520.db2.gz BSENWGNTNMQPEQ-UHFFFAOYSA-N -1 0 153.141 0.210 10 0 ACAERM CC(=O)c1cncnc1C(=O)[O-] 39058528 166333546 /nfs/dbraw/zinc/33/35/46/166333546.db2.gz HOFDMRIORCOHPZ-UHFFFAOYSA-N -1 0 166.136 0.377 10 0 ACAERM CC(=O)c1c[n-]n(C)c1=S 39070334 166334101 /nfs/dbraw/zinc/33/41/01/166334101.db2.gz KUXAWPPBUDLFED-UHFFFAOYSA-N -1 0 156.210 0.911 10 0 ACAERM CC(=O)c1nocc1C(=O)[O-] 82406844 166334243 /nfs/dbraw/zinc/33/42/43/166334243.db2.gz GQDCRUWKAFMBHR-UHFFFAOYSA-N -1 0 155.109 0.575 10 0 ACAERM C[C@@H]1OCC[C@@]12C[C@@H]2C(=O)[O-] 133571271 343922816 /nfs/dbraw/zinc/92/28/16/343922816.db2.gz KXTWAUZEBXKMLC-SHYZEUOFSA-N -1 0 156.181 0.886 10 0 ACAERM CC(=O)c1nnn([C@@H](C)C(=O)[O-])c1C 62280557 166334647 /nfs/dbraw/zinc/33/46/47/166334647.db2.gz PFQARFGTZDFMEV-YFKPBYRVSA-N -1 0 197.194 0.435 10 0 ACAERM CC(=O)c1ncc(C(=O)[O-])cc1N 95773517 166335166 /nfs/dbraw/zinc/33/51/66/166335166.db2.gz HTANUFAFQQQOJB-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1sc(N)nc1C(=O)[O-] 82392397 166335290 /nfs/dbraw/zinc/33/52/90/166335290.db2.gz REFOYZVBVVIDHA-UHFFFAOYSA-N -1 0 186.192 0.626 10 0 ACAERM CC(=O)c1nccc(C(=O)[O-])c1N 95768939 166335399 /nfs/dbraw/zinc/33/53/99/166335399.db2.gz FIJALIVYWALDKG-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1oncc1C(=O)[O-] 82406843 166335405 /nfs/dbraw/zinc/33/54/05/166335405.db2.gz UTXPUXJFBZFBQZ-UHFFFAOYSA-N -1 0 155.109 0.575 10 0 ACAERM CC(=O)c1ncc(C(=O)[O-])cn1 82403226 166335449 /nfs/dbraw/zinc/33/54/49/166335449.db2.gz INKAVABLLKOEOL-UHFFFAOYSA-N -1 0 166.136 0.377 10 0 ACAERM CC(=O)c1o[n-]c(=O)c1C 82410127 166335484 /nfs/dbraw/zinc/33/54/84/166335484.db2.gz AEXAZFVGIZRGDI-UHFFFAOYSA-N -1 0 141.126 0.891 10 0 ACAERM CC(=O)c1nnn([C@H](C)C(=O)[O-])c1C 62280559 166335535 /nfs/dbraw/zinc/33/55/35/166335535.db2.gz PFQARFGTZDFMEV-RXMQYKEDSA-N -1 0 197.194 0.435 10 0 ACAERM CC(=O)c1sc(=O)[nH]c1C(=O)[O-] 82391900 166335738 /nfs/dbraw/zinc/33/57/38/166335738.db2.gz KQFGJFCTIKHESC-UHFFFAOYSA-N -1 0 187.176 0.750 10 0 ACAERM CC(=O)c1nccn1CC(=O)[O-] 40174735 166335898 /nfs/dbraw/zinc/33/58/98/166335898.db2.gz ARCCBTMYAVZDLK-UHFFFAOYSA-N -1 0 168.152 0.170 10 0 ACAERM CC(=O)c1nnn([O-])c1C 39069086 166335945 /nfs/dbraw/zinc/33/59/45/166335945.db2.gz LSQUYYDVKJTWJV-UHFFFAOYSA-N -1 0 141.130 0.026 10 0 ACAERM CC(=O)c1ncc(C(=O)[O-])cc1O 95773867 166336006 /nfs/dbraw/zinc/33/60/06/166336006.db2.gz ITDOTCAFSZCOHE-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1nc(C(=O)[O-])c[nH]1 91306012 166336116 /nfs/dbraw/zinc/33/61/16/166336116.db2.gz PLFXGOMVNBKGMS-UHFFFAOYSA-N -1 0 154.125 0.311 10 0 ACAERM CC(=O)c1nccc(N)c1C(=O)[O-] 95769018 166336140 /nfs/dbraw/zinc/33/61/40/166336140.db2.gz LIWMHBVASPRANJ-UHFFFAOYSA-N -1 0 180.163 0.565 10 0 ACAERM CC(=O)c1nccc(C(=O)[O-])c1O 95773887 166336274 /nfs/dbraw/zinc/33/62/74/166336274.db2.gz NRTXNLGFBCADLD-UHFFFAOYSA-N -1 0 181.147 0.688 10 0 ACAERM CC(=O)c1nn(C)c(C)c1[O-] 39133997 166336430 /nfs/dbraw/zinc/33/64/30/166336430.db2.gz ZIBUOSRWDAHVTB-UHFFFAOYSA-N -1 0 154.169 0.637 10 0 ACAERM CC(=O)n1nc(C(=O)[O-])c(C)c1C 90693770 166337094 /nfs/dbraw/zinc/33/70/94/166337094.db2.gz SMSKFDCWQRJRNV-UHFFFAOYSA-N -1 0 182.179 0.858 10 0 ACAERM CC(=O)c1snc(C(=O)[O-])c1N 75577075 166337804 /nfs/dbraw/zinc/33/78/04/166337804.db2.gz RASHSUIIZOFULY-UHFFFAOYSA-N -1 0 186.192 0.626 10 0 ACAERM CC(=O)n1cccc1S(=O)(=O)[O-] 90759609 166337902 /nfs/dbraw/zinc/33/79/02/166337902.db2.gz YNLCAFXWMSJEKI-UHFFFAOYSA-N -1 0 189.192 0.395 10 0 ACAERM CC(=O)n1ccc(S(=O)(=O)[O-])c1 90759593 166338155 /nfs/dbraw/zinc/33/81/55/166338155.db2.gz PHQCDEFVOIYZIS-UHFFFAOYSA-N -1 0 189.192 0.395 10 0 ACAERM CC(=O)c1snc2c(=O)nc[n-]c12 82386815 166338249 /nfs/dbraw/zinc/33/82/49/166338249.db2.gz DNRWYHXBKYQGJR-UHFFFAOYSA-N -1 0 195.203 0.995 10 0 ACAERM CC(C)(C(=O)[O-])N1CCCC1=O 41664961 166339716 /nfs/dbraw/zinc/33/97/16/166339716.db2.gz UJFADIUVECNPKA-UHFFFAOYSA-N -1 0 171.196 0.472 10 0 in-vitro ACAERM CC(C)(C(=O)[O-])[C@@H](O)C1CC1 52267953 166339967 /nfs/dbraw/zinc/33/99/67/166339967.db2.gz XXFKODUAISRMBT-LURJTMIESA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)(C(=O)[O-])C(N)=S 57903108 166340274 /nfs/dbraw/zinc/34/02/74/166340274.db2.gz LQQPXJMCMGKFGW-UHFFFAOYSA-N -1 0 147.199 0.383 10 0 ACAERM CC(C)(C(=O)[O-])[C@H](O)C1CC1 52267951 166340509 /nfs/dbraw/zinc/34/05/09/166340509.db2.gz XXFKODUAISRMBT-ZCFIWIBFSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)(C(=O)[O-])N1CCCCC1=O 40911313 166340806 /nfs/dbraw/zinc/34/08/06/166340806.db2.gz VKUJCVPLOPIWFP-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM CC(C)(C(=O)[O-])N1CCCNC1=O 43323474 166341065 /nfs/dbraw/zinc/34/10/65/166341065.db2.gz RUMWBNMTRIAUAS-UHFFFAOYSA-N -1 0 186.211 0.265 10 0 ACAERM CC(C)(C(=O)[O-])N1C(=O)CCCC1=O 40910942 166341591 /nfs/dbraw/zinc/34/15/91/166341591.db2.gz GCTCMKMMLXKNQG-UHFFFAOYSA-N -1 0 199.206 0.389 10 0 ACAERM CC(C)(C(=O)[O-])[C@@]1(O)CCSC1 52266727 166341870 /nfs/dbraw/zinc/34/18/70/166341870.db2.gz QWRCLRSNFAMHSC-MRVPVSSYSA-N -1 0 190.264 0.965 10 0 ACAERM CC(C)(C(=O)[O-])[C@]1(O)CCSC1 52266724 166342099 /nfs/dbraw/zinc/34/20/99/166342099.db2.gz QWRCLRSNFAMHSC-QMMMGPOBSA-N -1 0 190.264 0.965 10 0 ACAERM CC(C)(C(=O)[O-])N1CCCOC1=O 41054592 166342304 /nfs/dbraw/zinc/34/23/04/166342304.db2.gz ULZLMPMHHWXVRF-UHFFFAOYSA-N -1 0 187.195 0.692 10 0 ACAERM CC(C)(C(=O)[O-])n1ccnn1 82655489 166342870 /nfs/dbraw/zinc/34/28/70/166342870.db2.gz YQDRXZIFLKBAJQ-UHFFFAOYSA-N -1 0 155.157 0.098 10 0 ACAERM CC(C)(C(=O)[O-])c1nsc(N)n1 82391797 166343133 /nfs/dbraw/zinc/34/31/33/166343133.db2.gz AUGAGIOGRLGNRA-UHFFFAOYSA-N -1 0 187.224 0.483 10 0 ACAERM CC(C)(C(=O)[O-])n1cnnc1 51332648 166343225 /nfs/dbraw/zinc/34/32/25/166343225.db2.gz YFMGORDBHZXUKD-UHFFFAOYSA-N -1 0 155.157 0.098 10 0 ACAERM CC(C)(C(=O)[O-])n1cc(F)ccc1=O 57833423 166343611 /nfs/dbraw/zinc/34/36/11/166343611.db2.gz WHBSHJKHGLNMHB-UHFFFAOYSA-N -1 0 199.181 0.807 10 0 ACAERM CC(C)(C(=O)[O-])c1nonc1N 75412985 166343825 /nfs/dbraw/zinc/34/38/25/166343825.db2.gz CLNRCXSKGPFJCV-UHFFFAOYSA-N -1 0 171.156 0.014 10 0 ACAERM CC(C)(C(=O)[O-])c1ncsn1 82400203 166343887 /nfs/dbraw/zinc/34/38/87/166343887.db2.gz WDXLMEMKCGXKDE-UHFFFAOYSA-N -1 0 172.209 0.900 10 0 ACAERM CC(C)(C(=O)[O-])c1cccnn1 82851882 166343929 /nfs/dbraw/zinc/34/39/29/166343929.db2.gz PJBYJGIONSRZIH-UHFFFAOYSA-N -1 0 166.180 0.839 10 0 ACAERM CC(C)(C)C1=N[C@H](CC(=O)[O-])C(=O)O1 77296519 166347817 /nfs/dbraw/zinc/34/78/17/166347817.db2.gz BKHQJUYWYOMTER-RXMQYKEDSA-N -1 0 199.206 0.831 10 0 ACAERM CC(C)(C)c1cc(=O)n(CCO)[n-]1 101835320 166348794 /nfs/dbraw/zinc/34/87/94/166348794.db2.gz WYSSPSZQYXSDAY-UHFFFAOYSA-N -1 0 184.239 0.613 10 0 ACAERM CC(C)(C)C1=N[C@@H](CC(=O)[O-])C(=O)O1 77296520 166349990 /nfs/dbraw/zinc/34/99/90/166349990.db2.gz BKHQJUYWYOMTER-YFKPBYRVSA-N -1 0 199.206 0.831 10 0 ACAERM CC(C)(C)CN1C[C@H](C(=O)[O-])CC1=O 40494561 166350759 /nfs/dbraw/zinc/35/07/59/166350759.db2.gz DRUDPOOKXCAAOX-SSDOTTSWSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)(C)CN1C(=O)[N-]C(=O)C1=O 40494793 166351242 /nfs/dbraw/zinc/35/12/42/166351242.db2.gz PFFULHSSJJZIGA-UHFFFAOYSA-N -1 0 184.195 0.111 10 0 ACAERM CC(C)(C)CN1C[C@@H](C(=O)[O-])CC1=O 40494562 166351969 /nfs/dbraw/zinc/35/19/69/166351969.db2.gz DRUDPOOKXCAAOX-ZETCQYMHSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)(C)CNC(=O)/C=C/C(=O)[O-] 40493119 166353338 /nfs/dbraw/zinc/35/33/38/166353338.db2.gz QRNINUNBAWGUOW-SNAWJCMRSA-N -1 0 185.223 0.790 10 0 ACAERM CC(C)(C)CNC(=O)NCC(=O)[O-] 40495116 166355088 /nfs/dbraw/zinc/35/50/88/166355088.db2.gz VOOFDJCWCRSBND-UHFFFAOYSA-N -1 0 188.227 0.416 10 0 ACAERM CC(C)(C)C[C@H](NC=O)C(=O)[O-] 82527002 166356354 /nfs/dbraw/zinc/35/63/54/166356354.db2.gz MZESJIKSWDNRNX-LURJTMIESA-N -1 0 173.212 0.622 10 0 ACAERM CC(C)(C)C[C@@H](NC=O)C(=O)[O-] 82527003 166357641 /nfs/dbraw/zinc/35/76/41/166357641.db2.gz MZESJIKSWDNRNX-ZCFIWIBFSA-N -1 0 173.212 0.622 10 0 ACAERM CC(C)(C)n1c([O-])cc(=O)[nH]c1=O 1504499 166358569 /nfs/dbraw/zinc/35/85/69/166358569.db2.gz SQBZXNUIBGYFRZ-UHFFFAOYSA-N -1 0 184.195 0.253 10 0 ACAERM CC(C)(C)N1C(=O)CC(C(=O)[O-])=C1N 104576394 166358833 /nfs/dbraw/zinc/35/88/33/166358833.db2.gz AUOMWGNMPAQTTG-UHFFFAOYSA-N -1 0 198.222 0.272 10 0 ACAERM CC(C)(C)N1C[C@H](C(=O)[O-])C1=O 82529217 166359454 /nfs/dbraw/zinc/35/94/54/166359454.db2.gz ITMIEHYZECDCGI-YFKPBYRVSA-N -1 0 171.196 0.328 10 0 ACAERM CC(C)(C)N1C[C@@H](C(=O)[O-])C1=O 82529218 166359632 /nfs/dbraw/zinc/35/96/32/166359632.db2.gz ITMIEHYZECDCGI-RXMQYKEDSA-N -1 0 171.196 0.328 10 0 ACAERM CC(C)(C)N1CC[C@H](C(=O)[O-])C1=O 11890813 166359764 /nfs/dbraw/zinc/35/97/64/166359764.db2.gz OTSWSBOJHZRLEV-LURJTMIESA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)(C)Cc1nnnn1CC(=O)[O-] 82384574 166359857 /nfs/dbraw/zinc/35/98/57/166359857.db2.gz BWRXSTOZCPZOOU-UHFFFAOYSA-N -1 0 198.226 0.346 10 0 ACAERM CC(C)(C)N1NC(=CC(=O)[O-])CC1=O 36721575 166359969 /nfs/dbraw/zinc/35/99/69/166359969.db2.gz MNAVQRYPRUZFBL-UHFFFAOYSA-N -1 0 198.222 0.848 10 0 ACAERM CC(C)(C)N1N=C(C(=O)[O-])CCC1=O 19266126 166360020 /nfs/dbraw/zinc/36/00/20/166360020.db2.gz BNRCGQRYQCLKBQ-UHFFFAOYSA-N -1 0 198.222 0.848 10 0 ACAERM CC(C)(C)N(C=O)CCC(=O)[O-] 40456386 166361099 /nfs/dbraw/zinc/36/10/99/166361099.db2.gz ATZNACVYLCKFJW-UHFFFAOYSA-N -1 0 173.212 0.718 10 0 ACAERM CC(C)(C)N(CCC(=O)[O-])C(N)=O 37473941 166361132 /nfs/dbraw/zinc/36/11/32/166361132.db2.gz QMRMYGHEGYEKJU-UHFFFAOYSA-N -1 0 188.227 0.640 10 0 ACAERM CC(C)(C)NC(=O)C1(C(=O)[O-])CC1 50289600 166361201 /nfs/dbraw/zinc/36/12/01/166361201.db2.gz KQPYTDNTFRSTQE-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM CC(C)(C)N1CC[C@@H](C(=O)[O-])C1=O 11890809 166361219 /nfs/dbraw/zinc/36/12/19/166361219.db2.gz OTSWSBOJHZRLEV-ZCFIWIBFSA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)(C)NC(=O)NCC(=O)[O-] 19978232 166362115 /nfs/dbraw/zinc/36/21/15/166362115.db2.gz JDPGRKLCNPAWBQ-UHFFFAOYSA-N -1 0 174.200 0.169 10 0 ACAERM CC(C)(C)NNc1nc[nH]c(=O)c1N 40796393 166365619 /nfs/dbraw/zinc/36/56/19/166365619.db2.gz NVDNYAVLRROFKM-UHFFFAOYSA-N -1 0 197.242 0.067 10 0 ACAERM CC(C)(C)OC(=O)NCS(=O)[O-] 39091140 166370706 /nfs/dbraw/zinc/37/07/06/166370706.db2.gz UTFBMVXBMJUCBI-UHFFFAOYSA-N -1 0 195.240 0.690 10 0 ACAERM CC(C)(C)OCCOCC(=O)[O-] 96378851 166373868 /nfs/dbraw/zinc/37/38/68/166373868.db2.gz STMKPCRTYBPJHM-UHFFFAOYSA-N -1 0 176.212 0.903 10 0 ACAERM CC(C)(C)S(=O)(=O)CCC(=O)[O-] 35319931 166374827 /nfs/dbraw/zinc/37/48/27/166374827.db2.gz DOGKLWFKONCMHG-UHFFFAOYSA-N -1 0 194.252 0.674 10 0 ACAERM CC(C)(C)[C@@H]1OC(=O)N[C@H]1C(=O)[O-] 75577520 166378119 /nfs/dbraw/zinc/37/81/19/166378119.db2.gz VDRJMJIELWIKBW-RFZPGFLSSA-N -1 0 187.195 0.594 10 0 ACAERM CC(C)(C)[C@@H]1OC(=O)N[C@@H]1C(=O)[O-] 75577524 166378375 /nfs/dbraw/zinc/37/83/75/166378375.db2.gz VDRJMJIELWIKBW-CRCLSJGQSA-N -1 0 187.195 0.594 10 0 ACAERM CC(C)(C)[C@H]1OC(=O)N[C@H]1C(=O)[O-] 75577519 166380867 /nfs/dbraw/zinc/38/08/67/166380867.db2.gz VDRJMJIELWIKBW-UHNVWZDZSA-N -1 0 187.195 0.594 10 0 ACAERM CC(C)(C)[S@@](=O)CC(=O)[O-] 34295105 166380927 /nfs/dbraw/zinc/38/09/27/166380927.db2.gz QPLUWSLYWRCODL-SNVBAGLBSA-N -1 0 164.226 0.618 10 0 ACAERM CC(C)(C)[S@](=O)CC(=O)[O-] 34295107 166381100 /nfs/dbraw/zinc/38/11/00/166381100.db2.gz QPLUWSLYWRCODL-JTQLQIEISA-N -1 0 164.226 0.618 10 0 ACAERM CC(C)(C)[C@H]1OC(=O)N[C@@H]1C(=O)[O-] 75577521 166382148 /nfs/dbraw/zinc/38/21/48/166382148.db2.gz VDRJMJIELWIKBW-WHFBIAKZSA-N -1 0 187.195 0.594 10 0 ACAERM CC(C)(C)c1cc(C(=O)[O-])c(=O)[nH]n1 82451294 166382758 /nfs/dbraw/zinc/38/27/58/166382758.db2.gz PWRQXMWNUDSEBW-UHFFFAOYSA-N -1 0 196.206 0.766 10 0 ACAERM CC(C)(C)c1c(CO)[n-][nH]c1=O 90728423 166382922 /nfs/dbraw/zinc/38/29/22/166382922.db2.gz UJRKYOQHTFEVTF-UHFFFAOYSA-N -1 0 170.212 0.905 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])C[C@@H]2C=C[C@H]1C2 39082949 166283570 /nfs/dbraw/zinc/28/35/70/166283570.db2.gz CISYFNQLQVDBLT-KHQFGBGNSA-N -1 0 195.218 0.542 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 39082953 166283719 /nfs/dbraw/zinc/28/37/19/166283719.db2.gz CISYFNQLQVDBLT-QXFUBDJGSA-N -1 0 195.218 0.542 10 0 ACAERM CC(C)(C)c1n[n-]cnc1=O 26471741 166385349 /nfs/dbraw/zinc/38/53/49/166385349.db2.gz LFNPKKXXSHHSGP-UHFFFAOYSA-N -1 0 153.185 0.462 10 0 ACAERM CC(C)(C)c1nc(C(=O)[O-])cc(=O)[nH]1 58035967 166385613 /nfs/dbraw/zinc/38/56/13/166385613.db2.gz OCOJYLFTBGWVRA-UHFFFAOYSA-N -1 0 196.206 0.766 10 0 ACAERM CC(C)(C)c1[nH]nc(N)c1C(=O)[O-] 82394207 166385892 /nfs/dbraw/zinc/38/58/92/166385892.db2.gz DPDZKQLHDGPDBD-UHFFFAOYSA-N -1 0 183.211 0.988 10 0 ACAERM CC(C)(C)c1cnnn1CC(=O)[O-] 62429560 166386046 /nfs/dbraw/zinc/38/60/46/166386046.db2.gz KXTGZBCLRZVLCI-UHFFFAOYSA-N -1 0 183.211 0.660 10 0 ACAERM CC(C)(C)c1nc(CC(=O)[O-])no1 19682147 166386196 /nfs/dbraw/zinc/38/61/96/166386196.db2.gz CPHFEABHXDITLO-UHFFFAOYSA-N -1 0 184.195 0.994 10 0 ACAERM CC(C)(C)c1n[nH]c(=O)[n-]1 39188957 166386612 /nfs/dbraw/zinc/38/66/12/166386612.db2.gz OKQNZAYRTHMWOM-UHFFFAOYSA-N -1 0 141.174 0.396 10 0 ACAERM CC(C)(C)c1nc(=O)c(N)n[n-]1 75556320 166387067 /nfs/dbraw/zinc/38/70/67/166387067.db2.gz CLLLCTMJZFBFBI-UHFFFAOYSA-N -1 0 168.200 0.045 10 0 ACAERM CC(C)(C)c1[nH]nc(C(=O)[O-])c1N 82394364 166387071 /nfs/dbraw/zinc/38/70/71/166387071.db2.gz MCLUUPWJDJTXCF-UHFFFAOYSA-N -1 0 183.211 0.988 10 0 ACAERM CC(C)(C)c1n[n-]c(N)nc1=O 26443434 166387377 /nfs/dbraw/zinc/38/73/77/166387377.db2.gz OLVYFVADKNKYCD-UHFFFAOYSA-N -1 0 168.200 0.045 10 0 ACAERM CC(C)(C)c1cnnc(=NN)[n-]1 39317241 166387512 /nfs/dbraw/zinc/38/75/12/166387512.db2.gz LSXOESPAYJKBFD-UHFFFAOYSA-N -1 0 167.216 0.455 10 0 ACAERM CC(C)(C)c1nnc(CC(=O)[O-])[nH]1 90694291 166387689 /nfs/dbraw/zinc/38/76/89/166387689.db2.gz LVROSNWNRLXBKC-UHFFFAOYSA-N -1 0 183.211 0.729 10 0 ACAERM CC(C)(C)c1nc[nH]c(=O)c1C(=O)[O-] 77295951 166388383 /nfs/dbraw/zinc/38/83/83/166388383.db2.gz XYUYRPSPXBGZEF-UHFFFAOYSA-N -1 0 196.206 0.766 10 0 ACAERM CC(C)(C)n1c(C(=O)[O-])c(N)[nH]c1=O 82531242 166388515 /nfs/dbraw/zinc/38/85/15/166388515.db2.gz DFGDZQACMPSESO-UHFFFAOYSA-N -1 0 199.210 0.624 10 0 ACAERM CC(C)(C)c1n[n-]c(=NN)o1 34633402 166388695 /nfs/dbraw/zinc/38/86/95/166388695.db2.gz PXCUPLZHKNASJX-UHFFFAOYSA-N -1 0 156.189 0.653 10 0 ACAERM CC(C)(C)c1n[nH]nc1C(=O)[O-] 50224995 166389666 /nfs/dbraw/zinc/38/96/66/166389666.db2.gz MZANMUBPIFOYDX-UHFFFAOYSA-N -1 0 169.184 0.800 10 0 ACAERM CC(C)(C)c1nnnn1CCC(=O)[O-] 62469029 166390113 /nfs/dbraw/zinc/39/01/13/166390113.db2.gz LZJRJPARPJBEPL-UHFFFAOYSA-N -1 0 198.226 0.445 10 0 ACAERM CC(C)(C)c1noc(CC(=O)[O-])n1 40928876 166390671 /nfs/dbraw/zinc/39/06/71/166390671.db2.gz PTXMEPIVYZWFII-UHFFFAOYSA-N -1 0 184.195 0.994 10 0 ACAERM CC(C)(C)c1nnc(CC(=O)[O-])o1 20222892 166390781 /nfs/dbraw/zinc/39/07/81/166390781.db2.gz AQVXQSGCAHCSCG-UHFFFAOYSA-N -1 0 184.195 0.994 10 0 ACAERM CC(C)(CC(N)=S)C(=O)[O-] 83339725 166391097 /nfs/dbraw/zinc/39/10/97/166391097.db2.gz WTVQVNLXCMMKFJ-UHFFFAOYSA-N -1 0 161.226 0.773 10 0 ACAERM CC(C)(C)n1ccnc1[C@H](N)C(=O)[O-] 76135512 166391343 /nfs/dbraw/zinc/39/13/43/166391343.db2.gz XOBDLYLJWBLBOD-LURJTMIESA-N -1 0 197.238 0.723 10 0 ACAERM CC(C)(C)n1nccc1C(=O)C(=O)[O-] 75866307 166391520 /nfs/dbraw/zinc/39/15/20/166391520.db2.gz CZALANDXGNTMFB-UHFFFAOYSA-N -1 0 196.206 0.905 10 0 ACAERM CC(C)(CC(=O)[O-])Cc1nc(N)n[nH]1 61826703 166391550 /nfs/dbraw/zinc/39/15/50/166391550.db2.gz IWNJSKOVGPNWHQ-UHFFFAOYSA-N -1 0 198.226 0.430 10 0 ACAERM CC(C)(CC(=O)[O-])N1CCCC1=O 82771098 166391682 /nfs/dbraw/zinc/39/16/82/166391682.db2.gz JIWFOZMUVJKYJK-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM CC(C)(CC(=O)[O-])N1CCNC1=O 82771106 166392007 /nfs/dbraw/zinc/39/20/07/166392007.db2.gz ZWORNNWSVLZGNH-UHFFFAOYSA-N -1 0 186.211 0.265 10 0 ACAERM CC(C)(CCC(=O)[O-])NC=O 17456096 166392152 /nfs/dbraw/zinc/39/21/52/166392152.db2.gz FKVZBZORMITUMQ-UHFFFAOYSA-N -1 0 159.185 0.376 10 0 ACAERM CC(C)(C)n1nn[n-]c1=O 39278708 166392221 /nfs/dbraw/zinc/39/22/21/166392221.db2.gz RFTHNPDGSJBHMR-UHFFFAOYSA-N -1 0 142.162 0.134 10 0 ACAERM CC(C)(CC(=O)[O-])Cc1nnc[nH]1 61826728 166392227 /nfs/dbraw/zinc/39/22/27/166392227.db2.gz JPNOOYBQPABPEZ-UHFFFAOYSA-N -1 0 183.211 0.848 10 0 ACAERM CC(C)(CCC(=O)[O-])NC(N)=O 50195980 166392252 /nfs/dbraw/zinc/39/22/52/166392252.db2.gz JWWCNBVSTZYMJD-UHFFFAOYSA-N -1 0 174.200 0.298 10 0 ACAERM CC(C)(C)n1nccc(C(=O)[O-])c1=O 75599023 166392266 /nfs/dbraw/zinc/39/22/66/166392266.db2.gz GKXJQUNQENFCFI-UHFFFAOYSA-N -1 0 196.206 0.697 10 0 ACAERM CC(C)(C)n1nc(C(=O)[O-])ccc1=O 20078628 166392283 /nfs/dbraw/zinc/39/22/83/166392283.db2.gz RSDIRNJYNQANPD-UHFFFAOYSA-N -1 0 196.206 0.697 10 0 ACAERM CC(C)(C)n1ccnc1C(=O)C(=O)[O-] 75865978 166392918 /nfs/dbraw/zinc/39/29/18/166392918.db2.gz NZMRQEKPUWPBEB-UHFFFAOYSA-N -1 0 196.206 0.905 10 0 ACAERM CC(C)(C)n1nc(C(=O)[O-])cc1N 82822256 166392973 /nfs/dbraw/zinc/39/29/73/166392973.db2.gz PCJUPXDPAKUVSV-UHFFFAOYSA-N -1 0 183.211 0.919 10 0 ACAERM CC(C)(CC(=O)[O-])C(N)=S 57904986 166392999 /nfs/dbraw/zinc/39/29/99/166392999.db2.gz RATRWPRYBSDPQH-UHFFFAOYSA-N -1 0 161.226 0.773 10 0 ACAERM CC(C)(C)n1ccnc1[C@@H](N)C(=O)[O-] 76135513 166393016 /nfs/dbraw/zinc/39/30/16/166393016.db2.gz XOBDLYLJWBLBOD-ZCFIWIBFSA-N -1 0 197.238 0.723 10 0 ACAERM CC(C)(CCS(C)(=O)=O)C(=O)[O-] 54631521 166394172 /nfs/dbraw/zinc/39/41/72/166394172.db2.gz BROOUFGFLBZXHP-UHFFFAOYSA-N -1 0 194.252 0.532 10 0 ACAERM CC(C)(CO)[N-]C(=O)C(F)(F)F 38003861 166395930 /nfs/dbraw/zinc/39/59/30/166395930.db2.gz BUSBFRZHYSGYTD-UHFFFAOYSA-N -1 0 185.145 0.436 10 0 ACAERM CC(C)(Cl)C(=O)C(=O)[O-] 39125490 166398658 /nfs/dbraw/zinc/39/86/58/166398658.db2.gz LZUJOANKNHKXDV-UHFFFAOYSA-N -1 0 150.561 0.658 10 0 ACAERM CC(C)(Cn1ccccc1=O)C(=O)[O-] 33513291 166399689 /nfs/dbraw/zinc/39/96/89/166399689.db2.gz ANCJHZWUSRNONF-UHFFFAOYSA-N -1 0 195.218 0.959 10 0 ACAERM CC(C)(Nc1cnccn1)C(=O)[O-] 40911162 166408009 /nfs/dbraw/zinc/40/80/09/166408009.db2.gz ZDTCGVAPWZKFAP-UHFFFAOYSA-N -1 0 181.195 0.752 10 0 ACAERM CC(C)(O)/C=C/C(=O)[O-] 14491127 166408169 /nfs/dbraw/zinc/40/81/69/166408169.db2.gz PDFAAQLHHBQRPO-ONEGZZNKSA-N -1 0 130.143 0.398 10 0 ACAERM CC(C)(O)C(C)(C)C(=O)[O-] 3852224 166408271 /nfs/dbraw/zinc/40/82/71/166408271.db2.gz QQGSLRMICCWIHN-UHFFFAOYSA-N -1 0 146.186 0.868 10 0 ACAERM CC(C)(Sc1nc[nH]n1)C(=O)[O-] 41976788 166411374 /nfs/dbraw/zinc/41/13/74/166411374.db2.gz PRYKZSWQXVACIB-UHFFFAOYSA-N -1 0 187.224 0.760 10 0 ACAERM CC(C)(O[N+](=O)[O-])C(=O)[O-] 95932401 166411518 /nfs/dbraw/zinc/41/15/18/166411518.db2.gz MSBKTJKUKRRTOZ-UHFFFAOYSA-N -1 0 149.102 0.058 10 0 ACAERM CC(C)(SCCCO)C(=O)[O-] 58258215 166411636 /nfs/dbraw/zinc/41/16/36/166411636.db2.gz YZYIKMFKCMMTMM-UHFFFAOYSA-N -1 0 178.253 0.965 10 0 ACAERM CC(C)C1=C[C@@H](CC(=O)[O-])OC1=O 75576445 166430120 /nfs/dbraw/zinc/43/01/20/166430120.db2.gz LHIXEOGEILWXOS-LURJTMIESA-N -1 0 184.191 0.969 10 0 ACAERM CC(C)C1=N[C@H](CC(=O)[O-])C(=O)O1 77271922 166431946 /nfs/dbraw/zinc/43/19/46/166431946.db2.gz BIWSMGIBUOEWPN-RXMQYKEDSA-N -1 0 185.179 0.441 10 0 ACAERM CC(C)CN1C(=O)CC[C@H]1C(=O)[O-] 61446985 166459099 /nfs/dbraw/zinc/45/90/99/166459099.db2.gz POFSHWQQIQKJHW-ZETCQYMHSA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)CN1C[C@H](C(=O)[O-])C1=O 82529211 166465362 /nfs/dbraw/zinc/46/53/62/166465362.db2.gz YDVQXFBNTMYZFP-LURJTMIESA-N -1 0 171.196 0.185 10 0 ACAERM CC(C)COC(=O)/C=C/C(=O)[O-] 5441326 166475890 /nfs/dbraw/zinc/47/58/90/166475890.db2.gz UKXDHEBARGMWMO-ONEGZZNKSA-N -1 0 172.180 0.826 10 0 ACAERM CC(C)C[C@@]1(C(=O)[O-])CNC(=O)C1 77272039 166491648 /nfs/dbraw/zinc/49/16/48/166491648.db2.gz MOIDWTDGDUGEJK-VIFPVBQESA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)C[C@@]1(C(=O)[O-])CC(=O)N(C)C1 77296557 166492298 /nfs/dbraw/zinc/49/22/98/166492298.db2.gz QFORVYGTBWLJQU-SNVBAGLBSA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)C[C@H]1CNC(=O)[C@H]1C(=O)[O-] 35837284 166498501 /nfs/dbraw/zinc/49/85/01/166498501.db2.gz VOPQXWXHHIIKRZ-BQBZGAKWSA-N -1 0 185.223 0.479 10 0 ACAERM CC(C)Cc1c(N)n[nH]c1C(=O)[O-] 77270642 166502421 /nfs/dbraw/zinc/50/24/21/166502421.db2.gz LGDXJRKJOKOPSX-UHFFFAOYSA-N -1 0 183.211 0.889 10 0 ACAERM CC(C)Cc1c(C(=O)[O-])c(=O)on1C 71507805 166502425 /nfs/dbraw/zinc/50/24/25/166502425.db2.gz VCDSKQQXZHKSSS-UHFFFAOYSA-N -1 0 199.206 0.875 10 0 ACAERM CC(C)Cc1nc(CC(=O)[O-])n(C)n1 54699097 166504112 /nfs/dbraw/zinc/50/41/12/166504112.db2.gz QFVZIOLSKQWOKS-UHFFFAOYSA-N -1 0 197.238 0.641 10 0 ACAERM CC(C)Cn1nc(C(=O)[O-])cc1N 20314121 166505507 /nfs/dbraw/zinc/50/55/07/166505507.db2.gz WYXODHCLBBQXAZ-UHFFFAOYSA-N -1 0 183.211 0.820 10 0 ACAERM CC(C)N(CC(=O)[O-])c1nccn1C 50605135 166513863 /nfs/dbraw/zinc/51/38/63/166513863.db2.gz KVQXGUJQORQMDB-UHFFFAOYSA-N -1 0 197.238 0.720 10 0 ACAERM CC(C)N1C[C@H](CC(=O)[O-])OC1=O 82391888 166527188 /nfs/dbraw/zinc/52/71/88/166527188.db2.gz JPBUIPLYCBEDCG-LURJTMIESA-N -1 0 187.195 0.690 10 0 ACAERM CC(C)OC(=O)NC(C)(C)C(=O)[O-] 44239407 166553781 /nfs/dbraw/zinc/55/37/81/166553781.db2.gz UAIBKDBLZRTUGX-UHFFFAOYSA-N -1 0 189.211 0.984 10 0 ACAERM CC(C)OC(=O)N[C@H](C)C(=O)[O-] 44238990 166553980 /nfs/dbraw/zinc/55/39/80/166553980.db2.gz NUINOWMBVNSOTR-RXMQYKEDSA-N -1 0 175.184 0.594 10 0 ACAERM CC(C)OC(=O)N[C@@H](C)C(=O)[O-] 44238987 166555293 /nfs/dbraw/zinc/55/52/93/166555293.db2.gz NUINOWMBVNSOTR-YFKPBYRVSA-N -1 0 175.184 0.594 10 0 ACAERM CC(C)OS(=O)(=O)[O-] 5442475 166558699 /nfs/dbraw/zinc/55/86/99/166558699.db2.gz IVNFTPCOZIGNAE-UHFFFAOYSA-N -1 0 140.160 0.214 10 0 ACAERM CC(C)OC[C@](C)(O)C(=O)[O-] 17549952 166559276 /nfs/dbraw/zinc/55/92/76/166559276.db2.gz DCXVUURBGQDNKB-ZETCQYMHSA-N -1 0 162.185 0.247 10 0 ACAERM CC(C)SC[C@](C)(O)C(=O)[O-] 70713500 166565961 /nfs/dbraw/zinc/56/59/61/166565961.db2.gz ZUVLDFDAIUSXRM-ZETCQYMHSA-N -1 0 178.253 0.964 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[S@@](C)=O 40960297 166568424 /nfs/dbraw/zinc/56/84/24/166568424.db2.gz WQWJJCCJELGZQH-RRAGMBSWSA-N -1 0 164.226 0.474 10 0 ACAERM CC(C)[C@@H](C)N1C[C@H](C(=O)[O-])CC1=O 34958794 166571704 /nfs/dbraw/zinc/57/17/04/166571704.db2.gz FGLNLUAGJCLLPE-HTQZYQBOSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)[C@@H](C)N1C[C@@H](C(=O)[O-])CC1=O 34958796 166572054 /nfs/dbraw/zinc/57/20/54/166572054.db2.gz FGLNLUAGJCLLPE-SFYZADRCSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)[C@@H](C)NC(=O)/C=C/C(=O)[O-] 35720886 166572399 /nfs/dbraw/zinc/57/23/99/166572399.db2.gz PNRRNLDMSJZMOA-SMMXGFFBSA-N -1 0 185.223 0.788 10 0 ACAERM CC(C)[C@@H](SCC(N)=O)C(=O)[O-] 77008693 166583782 /nfs/dbraw/zinc/58/37/82/166583782.db2.gz TULLGMVYTALTMM-ZCFIWIBFSA-N -1 0 191.252 0.314 10 0 ACAERM CC(C)[C@@H]1COC(=O)[C@@H]1C(=O)[O-] 34223332 166590911 /nfs/dbraw/zinc/59/09/11/166590911.db2.gz HOKLNLDVCFWTAX-WDSKDSINSA-N -1 0 172.180 0.516 10 0 ACAERM CC(C)[C@@]1(C(=O)[O-])CCCN(C)C1=O 77296567 166594813 /nfs/dbraw/zinc/59/48/13/166594813.db2.gz LXXNUWLTZMHTIL-JTQLQIEISA-N -1 0 199.250 0.966 10 0 ACAERM CC(C)[C@@](O)(C(=O)[O-])C(F)F 216648090 166596594 /nfs/dbraw/zinc/59/65/94/166596594.db2.gz UJWZEEJDDYORPU-LURJTMIESA-N -1 0 168.139 0.723 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N1CCOC1=O 34958983 166598122 /nfs/dbraw/zinc/59/81/22/166598122.db2.gz JXCVERSAALCMAZ-ZCFIWIBFSA-N -1 0 187.195 0.548 10 0 ACAERM CC(C)[C@H](C)NC(=O)/C=C/C(=O)[O-] 35720887 166599776 /nfs/dbraw/zinc/59/97/76/166599776.db2.gz PNRRNLDMSJZMOA-KPJROHGDSA-N -1 0 185.223 0.788 10 0 ACAERM CC(C)[C@H](C)N1C[C@H](C(=O)[O-])CC1=O 34958795 166600049 /nfs/dbraw/zinc/60/00/49/166600049.db2.gz FGLNLUAGJCLLPE-JGVFFNPUSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 13677536 166607092 /nfs/dbraw/zinc/60/70/92/166607092.db2.gz KPRDXJJAACANAI-WDSKDSINSA-N -1 0 189.211 0.145 10 0 ACAERM CC(C)[C@H]1C[C@@]1(NC=O)C(=O)[O-] 39104525 166619471 /nfs/dbraw/zinc/61/94/71/166619471.db2.gz XQJZHIRPTWUKCX-SVRRBLITSA-N -1 0 171.196 0.232 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])CCC(=O)NC1 77272068 166621157 /nfs/dbraw/zinc/62/11/57/166621157.db2.gz LAVYUUPUXLOBSW-VIFPVBQESA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)[C@H]1ON1CCC(=O)[O-] 39103612 166621288 /nfs/dbraw/zinc/62/12/88/166621288.db2.gz DEZXYJMBDLUIED-GVHYBUMESA-N -1 0 159.185 0.690 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])CCN(C)C1=O 77272093 166622223 /nfs/dbraw/zinc/62/22/23/166622223.db2.gz QHLGKULWVBTVRT-SECBINFHSA-N -1 0 185.223 0.576 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])CCCNC1=O 77272119 166622265 /nfs/dbraw/zinc/62/22/65/166622265.db2.gz TVSQSSVATAIUFK-SECBINFHSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)[S@](=O)C[C@@H](C)C(=O)[O-] 40960249 166623215 /nfs/dbraw/zinc/62/32/15/166623215.db2.gz ICTSBIGIOHRRFN-KBUNVGBDSA-N -1 0 178.253 0.864 10 0 ACAERM CC(C)c1c(C(=O)[O-])nnn1CCO 50214583 166623267 /nfs/dbraw/zinc/62/32/67/166623267.db2.gz DDLFCLGDHRUZTI-UHFFFAOYSA-N -1 0 199.210 0.092 10 0 ACAERM CC(C)[S@](=O)[C@H](C)C(=O)[O-] 37922392 166624240 /nfs/dbraw/zinc/62/42/40/166624240.db2.gz WOGVJDUGIGBZBV-GPXNAGAYSA-N -1 0 164.226 0.617 10 0 ACAERM CC(C)[S@@](=O)[C@H](C)C(=O)[O-] 37922391 166624427 /nfs/dbraw/zinc/62/44/27/166624427.db2.gz WOGVJDUGIGBZBV-FWOIEVBISA-N -1 0 164.226 0.617 10 0 ACAERM CC(C)[S@](=O)[C@@H](C)C(=O)[O-] 37922390 166624512 /nfs/dbraw/zinc/62/45/12/166624512.db2.gz WOGVJDUGIGBZBV-XUOSJQGZSA-N -1 0 164.226 0.617 10 0 ACAERM CC(C)c1[nH]nc(N)c1C(=O)[O-] 82401578 166636929 /nfs/dbraw/zinc/63/69/29/166636929.db2.gz YCCSAQIWLXWTER-UHFFFAOYSA-N -1 0 169.184 0.814 10 0 ACAERM CC(C)c1cnnn1CC(=O)[O-] 62429922 166637191 /nfs/dbraw/zinc/63/71/91/166637191.db2.gz KUWAFXPSORZHAP-UHFFFAOYSA-N -1 0 169.184 0.486 10 0 ACAERM CC(C)c1nc(C(=O)[O-])n[nH]1 75588200 166644578 /nfs/dbraw/zinc/64/45/78/166644578.db2.gz WYWIXTIVRZBQRW-UHFFFAOYSA-N -1 0 155.157 0.626 10 0 ACAERM CC(C)c1n[n-]c(=NN)o1 34633398 166645483 /nfs/dbraw/zinc/64/54/83/166645483.db2.gz CNHYDCGUUPXRFA-UHFFFAOYSA-N -1 0 142.162 0.479 10 0 ACAERM CC(C)n1ccnc1[C@](C)(O)C(=O)[O-] 75867098 166650398 /nfs/dbraw/zinc/65/03/98/166650398.db2.gz JUQZXAYNSIXRCM-VIFPVBQESA-N -1 0 198.222 0.756 10 0 ACAERM CC(C)n1ccnc1[C@@](C)(O)C(=O)[O-] 75867100 166651286 /nfs/dbraw/zinc/65/12/86/166651286.db2.gz JUQZXAYNSIXRCM-SECBINFHSA-N -1 0 198.222 0.756 10 0 ACAERM CC/C=C(\C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 38151658 166659751 /nfs/dbraw/zinc/65/97/51/166659751.db2.gz WKTPEUFZYFCNLY-QVQDZQDPSA-N -1 0 187.195 0.209 10 0 ACAERM CC1(C(=O)[O-])C=c2ccccc2=C1 95931780 166665728 /nfs/dbraw/zinc/66/57/28/166665728.db2.gz NJXYPIVGTORXGR-UHFFFAOYSA-N -1 0 174.199 0.352 10 0 ACAERM CC1(C)CC(=O)N/C(=C\C(=O)[O-])C1 75576236 166666745 /nfs/dbraw/zinc/66/67/45/166666745.db2.gz FROWQUYPQVCLBC-UTCJRWHESA-N -1 0 183.207 0.891 10 0 ACAERM CC1(C)CC[C@@H](C(=O)[O-])N1O 39115678 166678127 /nfs/dbraw/zinc/67/81/27/166678127.db2.gz YYCWBPHZEOVOJL-YFKPBYRVSA-N -1 0 159.185 0.703 10 0 ACAERM CC1(C)C[C@@]2(CCO1)O[C@H]2C(=O)[O-] 62719493 166690009 /nfs/dbraw/zinc/69/00/09/166690009.db2.gz OVQSZKAOEMZACK-IMTBSYHQSA-N -1 0 186.207 0.798 10 0 ACAERM CC1(C)C[C@H]([C@@H](O)C(=O)[O-])CCO1 75578450 166690197 /nfs/dbraw/zinc/69/01/97/166690197.db2.gz DIVOVIMEQUWDGS-RNFRBKRXSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)C[C@]2(CCO1)O[C@H]2C(=O)[O-] 62719490 166691514 /nfs/dbraw/zinc/69/15/14/166691514.db2.gz OVQSZKAOEMZACK-RCOVLWMOSA-N -1 0 186.207 0.798 10 0 ACAERM CC1(C)OC[C@H](CC(=O)[O-])O1 34236045 166696620 /nfs/dbraw/zinc/69/66/20/166696620.db2.gz OIUZBDNWEHNDHO-YFKPBYRVSA-N -1 0 160.169 0.613 10 0 ACAERM CC1(C)[C@@H](CO)[C@@H]1C(=O)[O-] 34638628 166698996 /nfs/dbraw/zinc/69/89/96/166698996.db2.gz GZVJRUASQZSDKH-CRCLSJGQSA-N -1 0 144.170 0.336 10 0 ACAERM CC1(C)[C@@H](C(=O)[O-])C12COC2 76591470 166699206 /nfs/dbraw/zinc/69/92/06/166699206.db2.gz QUJIXKPALWSGFG-RXMQYKEDSA-N -1 0 156.181 0.744 10 0 ACAERM CC1(C)[C@@H](O)[C@H]1C(=O)[O-] 76572793 166699956 /nfs/dbraw/zinc/69/99/56/166699956.db2.gz QPTSZOBNEIFJEM-IMJSIDKUSA-N -1 0 130.143 0.088 10 0 ACAERM CC1(CCC(=O)[O-])C(=O)CCC1=O 75576442 166704196 /nfs/dbraw/zinc/70/41/96/166704196.db2.gz BTVJOTVZSLWBTL-UHFFFAOYSA-N -1 0 184.191 0.790 10 0 ACAERM CC1=C(C(=O)[O-])[C@@H](C)OC1=O 5275313 166713107 /nfs/dbraw/zinc/71/31/07/166713107.db2.gz MXIUVOVXWKGXDD-SCSAIBSYSA-N -1 0 156.137 0.333 10 0 ACAERM CC1=C(C(=O)[O-])SCC(=O)N1 33503307 166713209 /nfs/dbraw/zinc/71/32/09/166713209.db2.gz WLDKNQHGJRZDMZ-UHFFFAOYSA-N -1 0 173.193 0.166 10 0 ACAERM CC1=C(C(=O)[O-])CC[S@]1=O 40538946 166713542 /nfs/dbraw/zinc/71/35/42/166713542.db2.gz CCYMQXYGGYQWEP-JTQLQIEISA-N -1 0 160.194 0.497 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](C)N(C)C(=O)N1 75576479 166714226 /nfs/dbraw/zinc/71/42/26/166714226.db2.gz OESGBRJKEMXTAL-YFKPBYRVSA-N -1 0 184.195 0.389 10 0 ACAERM CC1=CCO[C@@]1(C)C(=O)[O-] 34448302 166725787 /nfs/dbraw/zinc/72/57/87/166725787.db2.gz ZLNUFKGXWCRINS-SSDOTTSWSA-N -1 0 142.154 0.806 10 0 ACAERM CC1=C[C@@H]([C@@H](C)C(=O)[O-])OC1=O 75558488 166730465 /nfs/dbraw/zinc/73/04/65/166730465.db2.gz ZRNHZAAGDVEPFF-RITPCOANSA-N -1 0 170.164 0.579 10 0 ACAERM CC1=C[C@H]([C@H](C)C(=O)[O-])OC1=O 75558493 166731608 /nfs/dbraw/zinc/73/16/08/166731608.db2.gz ZRNHZAAGDVEPFF-NTSWFWBYSA-N -1 0 170.164 0.579 10 0 ACAERM CC1CC(=O)N([C@H](C)C(=O)[O-])C(=O)C1 61828546 166741164 /nfs/dbraw/zinc/74/11/64/166741164.db2.gz CMWKRKCYVZMJBP-ZCFIWIBFSA-N -1 0 199.206 0.245 10 0 ACAERM CC1CCC(NC=O)(C(=O)[O-])CC1 40456342 166746209 /nfs/dbraw/zinc/74/62/09/166746209.db2.gz MZROLDMYIWEYIE-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM CC1CCN(C(=O)/C=C\C(=O)[O-])CC1 5523987 166748703 /nfs/dbraw/zinc/74/87/03/166748703.db2.gz KZNCYWKRQAAABY-IHWYPQMZSA-N -1 0 197.234 0.886 10 0 ACAERM CC1CCN(C(=O)CC(=O)[O-])CC1 20205113 166749597 /nfs/dbraw/zinc/74/95/97/166749597.db2.gz MGQRFIVUUQERDG-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM CCC(=O)N1CC=C(C)[C@@H]1C(=O)[O-] 32007647 166761483 /nfs/dbraw/zinc/76/14/83/166761483.db2.gz MQSVRXCMZUSQLA-MRVPVSSYSA-N -1 0 183.207 0.638 10 0 ACAERM CCC(=O)N1CC[C@@H](C)[C@@H](C(=O)[O-])C1 335375820 166763085 /nfs/dbraw/zinc/76/30/85/166763085.db2.gz PORFMEPRYYVSRD-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM CCC(=O)N1CC[C@H](C)[C@H](C(=O)[O-])C1 335375819 166763118 /nfs/dbraw/zinc/76/31/18/166763118.db2.gz PORFMEPRYYVSRD-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CCC(CC)(C(=O)[O-])S(C)(=O)=O 52788882 166785425 /nfs/dbraw/zinc/78/54/25/166785425.db2.gz FWZFZUHXKSMUIK-UHFFFAOYSA-N -1 0 194.252 0.674 10 0 ACAERM CCC(CC)[C@@H](O)C(=O)[O-] 41049976 166798469 /nfs/dbraw/zinc/79/84/69/166798469.db2.gz MBJNVIFBWMTUSE-ZCFIWIBFSA-N -1 0 146.186 0.868 10 0 ACAERM CCC(CC)c1nnnn1CC(=O)[O-] 62467544 166799810 /nfs/dbraw/zinc/79/98/10/166799810.db2.gz SYHJFIJERPIHMC-UHFFFAOYSA-N -1 0 198.226 0.661 10 0 ACAERM CCCC1=N[C@H](C(=O)[O-])CO1 39057944 166839515 /nfs/dbraw/zinc/83/95/15/166839515.db2.gz FEAQDXAQQWQSCO-YFKPBYRVSA-N -1 0 157.169 0.668 10 0 ACAERM CCCC1=N[C@@H](C(=O)[O-])CO1 210181970 166841128 /nfs/dbraw/zinc/84/11/28/166841128.db2.gz FEAQDXAQQWQSCO-RXMQYKEDSA-N -1 0 157.169 0.668 10 0 ACAERM CCCCCNC(=O)/C=C/C(=O)[O-] 6042279 166863749 /nfs/dbraw/zinc/86/37/49/166863749.db2.gz CGXNATFHLHTING-AATRIKPKSA-N -1 0 185.223 0.934 10 0 ACAERM CCCCN(C)C(=O)CC(=O)[O-] 50913833 166878381 /nfs/dbraw/zinc/87/83/81/166878381.db2.gz OAVYJFFXKSZNBH-UHFFFAOYSA-N -1 0 173.212 0.720 10 0 ACAERM CCCCN1NC(=CC(=O)[O-])CC1=O 48611102 166892656 /nfs/dbraw/zinc/89/26/56/166892656.db2.gz CNRJQZZCIMXALW-UHFFFAOYSA-N -1 0 198.222 0.850 10 0 ACAERM CCCCN1N=C(C(=O)[O-])CCC1=O 22152746 166893157 /nfs/dbraw/zinc/89/31/57/166893157.db2.gz MASDRIGTRLLFGO-UHFFFAOYSA-N -1 0 198.222 0.850 10 0 ACAERM CCCC[C@@H](NN)C(=O)[O-] 34121907 166920823 /nfs/dbraw/zinc/92/08/23/166920823.db2.gz XHXRVPVNPLMWGI-RXMQYKEDSA-N -1 0 146.190 0.093 10 0 ACAERM CCCC[C@H](NC(=O)NC)C(=O)[O-] 40530304 166926104 /nfs/dbraw/zinc/92/61/04/166926104.db2.gz SLTSAXLJXHYHCE-LURJTMIESA-N -1 0 188.227 0.559 10 0 ACAERM CCCC[C@H](O)S(=O)(=O)[O-] 33506673 166929974 /nfs/dbraw/zinc/92/99/74/166929974.db2.gz HMNSMIMSYANZNA-RXMQYKEDSA-N -1 0 168.214 0.383 10 0 ACAERM CCCCc1nnnn1CCC(=O)[O-] 62469027 166931887 /nfs/dbraw/zinc/93/18/87/166931887.db2.gz KESIRRROQJHKBI-UHFFFAOYSA-N -1 0 198.226 0.490 10 0 ACAERM CCCCn1nc(N)cc1C(=O)[O-] 20313987 166935216 /nfs/dbraw/zinc/93/52/16/166935216.db2.gz ZVNJFVREVIEVPK-UHFFFAOYSA-N -1 0 183.211 0.964 10 0 ACAERM CCCN1C(=O)CC(C(=O)[O-])=C1C 58520221 166956876 /nfs/dbraw/zinc/95/68/76/166956876.db2.gz OTCKLKWIYBUWEX-UHFFFAOYSA-N -1 0 183.207 0.987 10 0 ACAERM CCCNc1cc(C(=O)[O-])ncn1 71498616 167005050 /nfs/dbraw/zinc/00/50/50/167005050.db2.gz TUMPCAXVSBUBHK-UHFFFAOYSA-N -1 0 181.195 0.997 10 0 ACAERM CCCNc1ccc(C(=O)[O-])nn1 37461815 167005093 /nfs/dbraw/zinc/00/50/93/167005093.db2.gz MYWRJXNHQKDKAH-UHFFFAOYSA-N -1 0 181.195 0.997 10 0 ACAERM CCCNc1nc(NCC)nc(=O)[n-]1 5114702 167007691 /nfs/dbraw/zinc/00/76/91/167007691.db2.gz BEAMGSBOOBTZKJ-UHFFFAOYSA-N -1 0 197.242 0.419 10 0 ACAERM CCCNc1ncc(C(=O)[O-])c(N)n1 39120878 167007999 /nfs/dbraw/zinc/00/79/99/167007999.db2.gz PYXQZZMXKMRDGE-UHFFFAOYSA-N -1 0 196.210 0.579 10 0 ACAERM CCCNc1nccnc1C(=O)[O-] 54527059 167008220 /nfs/dbraw/zinc/00/82/20/167008220.db2.gz YSXDTXRABBLSGD-UHFFFAOYSA-N -1 0 181.195 0.997 10 0 ACAERM CCCOC(=O)C[P@@](=O)([O-])O 1849679 167010483 /nfs/dbraw/zinc/01/04/83/167010483.db2.gz IJDMZPXMWIFWON-UHFFFAOYSA-N -1 0 182.112 0.117 10 0 ACAERM CCCOC(=O)c1ncc([O-])cn1 95930224 167012072 /nfs/dbraw/zinc/01/20/72/167012072.db2.gz QWAJZRDSWWPABN-UHFFFAOYSA-N -1 0 182.179 0.749 10 0 ACAERM CCCOCCOCCC(=O)[O-] 82528138 167013696 /nfs/dbraw/zinc/01/36/96/167013696.db2.gz WXCKKVVOCUXCBZ-UHFFFAOYSA-N -1 0 176.212 0.904 10 0 ACAERM CCCOc1cc[n+]([O-])c(C(=O)[O-])c1 45814994 167018734 /nfs/dbraw/zinc/01/87/34/167018734.db2.gz MRBKTCAIFBEJNO-UHFFFAOYSA-N -1 0 197.190 0.807 10 0 ACAERM CCCOc1ccc(C(=O)[O-])nn1 37461804 167019530 /nfs/dbraw/zinc/01/95/30/167019530.db2.gz NQXCQMWNXXRRIP-UHFFFAOYSA-N -1 0 182.179 0.964 10 0 ACAERM CCCS(=O)(=O)C(C)(C)C(=O)[O-] 58253713 167020515 /nfs/dbraw/zinc/02/05/15/167020515.db2.gz WNLLIHRDIHFNJQ-UHFFFAOYSA-N -1 0 194.252 0.674 10 0 ACAERM CCCS(=O)(=O)[C@@H](CC)C(=O)[O-] 37374260 167020699 /nfs/dbraw/zinc/02/06/99/167020699.db2.gz YLIUJLVHAQRGNW-LURJTMIESA-N -1 0 194.252 0.674 10 0 ACAERM CCCOc1cncc(C(=O)[O-])n1 44548440 167021115 /nfs/dbraw/zinc/02/11/15/167021115.db2.gz SQQLPUVIJSNLLQ-UHFFFAOYSA-N -1 0 182.179 0.964 10 0 ACAERM CCCS(=O)(=O)[C@H](CC)C(=O)[O-] 37374263 167021141 /nfs/dbraw/zinc/02/11/41/167021141.db2.gz YLIUJLVHAQRGNW-ZCFIWIBFSA-N -1 0 194.252 0.674 10 0 ACAERM CCCOn1c(=O)[n-][nH]c1=S 45802908 167021448 /nfs/dbraw/zinc/02/14/48/167021448.db2.gz RSFNFONMUWSHGT-UHFFFAOYSA-N -1 0 175.213 0.073 10 0 ACAERM CCCS(=O)(=O)[N-]c1cc[nH]n1 42414648 167021486 /nfs/dbraw/zinc/02/14/86/167021486.db2.gz IFPIYQQJYYXLGL-UHFFFAOYSA-N -1 0 189.240 0.561 10 0 ACAERM CCCS(=O)(=O)CCCC(=O)[O-] 35319947 167021747 /nfs/dbraw/zinc/02/17/47/167021747.db2.gz GFUUISYRPYFGKQ-UHFFFAOYSA-N -1 0 194.252 0.676 10 0 ACAERM CCCS(=O)(=O)CCC(=O)[O-] 19801930 167021969 /nfs/dbraw/zinc/02/19/69/167021969.db2.gz MVRIMOMHOJBOKT-UHFFFAOYSA-N -1 0 180.225 0.286 10 0 in-vitro ACAERM CCCOc1nccnc1C(=O)[O-] 54553403 167022361 /nfs/dbraw/zinc/02/23/61/167022361.db2.gz KFJPBIXSYSSOSQ-UHFFFAOYSA-N -1 0 182.179 0.964 10 0 ACAERM CCCSC[C@](C)(O)C(=O)[O-] 70713426 167024058 /nfs/dbraw/zinc/02/40/58/167024058.db2.gz JTPLZRWDQUPXAO-ZETCQYMHSA-N -1 0 178.253 0.965 10 0 ACAERM CCCSC[C@@](C)(O)C(=O)[O-] 70713427 167025149 /nfs/dbraw/zinc/02/51/49/167025149.db2.gz JTPLZRWDQUPXAO-SSDOTTSWSA-N -1 0 178.253 0.965 10 0 ACAERM CCC[C@@H](C(=O)[O-])S(C)(=O)=O 82396502 167025800 /nfs/dbraw/zinc/02/58/00/167025800.db2.gz SMSPEECREPPNFO-YFKPBYRVSA-N -1 0 180.225 0.284 10 0 ACAERM CCC[C@@H](C(=O)[O-])N(O)C=O 66166122 167025844 /nfs/dbraw/zinc/02/58/44/167025844.db2.gz ZQIBIJJATMXWGI-YFKPBYRVSA-N -1 0 161.157 0.087 10 0 ACAERM CCC[C@@H](C(=O)[O-])N1C(=O)C=CC1=O 36831108 167026463 /nfs/dbraw/zinc/02/64/63/167026463.db2.gz FPWGKTALQGCFNY-LURJTMIESA-N -1 0 197.190 0.165 10 0 ACAERM CCC[C@@H](C(=O)[O-])N1CCNC1=O 36831141 167026853 /nfs/dbraw/zinc/02/68/53/167026853.db2.gz HFTOAIANLKQLIE-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM CCC[C@@H](C(=O)[O-])N1CCCC1=O 36831134 167027337 /nfs/dbraw/zinc/02/73/37/167027337.db2.gz MARSJJBJPONTBO-ZETCQYMHSA-N -1 0 185.223 0.862 10 0 ACAERM CCC[C@@H](C(=O)[O-])N1CCOC1=O 36831144 167027493 /nfs/dbraw/zinc/02/74/93/167027493.db2.gz JKPNPBONLUYWPR-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM CCC[C@@H](C(=O)[O-])N1C(=O)CCC1=O 36831069 167027687 /nfs/dbraw/zinc/02/76/87/167027687.db2.gz MQGWDJWJIUAJFS-LURJTMIESA-N -1 0 199.206 0.389 10 0 ACAERM CCC[C@@H](C)N1C(=O)[N-]C(=O)C1=O 36927235 167031187 /nfs/dbraw/zinc/03/11/87/167031187.db2.gz WENWEUNBFJVNEH-RXMQYKEDSA-N -1 0 184.195 0.253 10 0 ACAERM CCC[C@@H](C)Nc1n[nH]c(=O)[n-]c1=O 35221981 167036467 /nfs/dbraw/zinc/03/64/67/167036467.db2.gz DXLDACXFCFXKBC-RXMQYKEDSA-N -1 0 198.226 0.059 10 0 ACAERM CCC[C@@H](C)[C@@H]([NH3+])P(=O)([O-])[O-] 66074032 167037968 /nfs/dbraw/zinc/03/79/68/167037968.db2.gz AMCULSZUZIHVRH-RITPCOANSA-N -1 0 181.172 0.885 10 0 ACAERM CCC[C@@H](CC)N1C(=O)[N-]C(=O)C1=O 50406847 167038100 /nfs/dbraw/zinc/03/81/00/167038100.db2.gz MDYITOAELQUFIS-ZCFIWIBFSA-N -1 0 198.222 0.644 10 0 ACAERM CCC[C@@H](C)[C@H]([NH3+])P(=O)([O-])[O-] 66074034 167038203 /nfs/dbraw/zinc/03/82/03/167038203.db2.gz AMCULSZUZIHVRH-PHDIDXHHSA-N -1 0 181.172 0.885 10 0 ACAERM CCC[C@@H](C)[C@H](O)C(=O)[O-] 13546614 167038688 /nfs/dbraw/zinc/03/86/88/167038688.db2.gz QOJJUKYWCSBPDU-RITPCOANSA-N -1 0 146.186 0.868 10 0 ACAERM CCC[C@@H](C)[C@@H](O)C(=O)[O-] 13546610 167039649 /nfs/dbraw/zinc/03/96/49/167039649.db2.gz QOJJUKYWCSBPDU-PHDIDXHHSA-N -1 0 146.186 0.868 10 0 ACAERM CCC[C@@H](CO)CC(=O)[O-] 27998961 167041495 /nfs/dbraw/zinc/04/14/95/167041495.db2.gz RCEHLBBNNJCSDL-ZCFIWIBFSA-N -1 0 146.186 0.870 10 0 ACAERM CCC[C@@H](NC(=O)NC)C(=O)[O-] 22223173 167047545 /nfs/dbraw/zinc/04/75/45/167047545.db2.gz VYRRYXXAKINZRB-RXMQYKEDSA-N -1 0 174.200 0.169 10 0 ACAERM CCC[C@@H]1CNC(=O)[C@@H]1C(=O)[O-] 77264340 167053614 /nfs/dbraw/zinc/05/36/14/167053614.db2.gz MNRSDBRJTPZCHP-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM CCC[C@@H]1CNC(=O)[C@H]1C(=O)[O-] 77264349 167053957 /nfs/dbraw/zinc/05/39/57/167053957.db2.gz MNRSDBRJTPZCHP-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM CCC[C@@H]1OC(=O)[N-]C1=O 1672519 167054924 /nfs/dbraw/zinc/05/49/24/167054924.db2.gz POIDTNQHJVPQGF-BYPYZUCNSA-N -1 0 143.142 0.422 10 0 ACAERM CCC[C@@H]1O[C@@H]1C(=O)[O-] 38292345 167056204 /nfs/dbraw/zinc/05/62/04/167056204.db2.gz ZUXGVGARWYYZKY-WHFBIAKZSA-N -1 0 130.143 0.639 10 0 ACAERM CCC[C@@H]1OC(=O)N[C@H]1C(=O)[O-] 75563250 167056486 /nfs/dbraw/zinc/05/64/86/167056486.db2.gz MEJPVOVBRSHBEN-CRCLSJGQSA-N -1 0 173.168 0.348 10 0 ACAERM CCC[C@@H]1OC(=O)N[C@@H]1C(=O)[O-] 75563259 167056570 /nfs/dbraw/zinc/05/65/70/167056570.db2.gz MEJPVOVBRSHBEN-WHFBIAKZSA-N -1 0 173.168 0.348 10 0 ACAERM CCC[C@@H]1O[C@H]1C(=O)[O-] 38804034 167056703 /nfs/dbraw/zinc/05/67/03/167056703.db2.gz ZUXGVGARWYYZKY-CRCLSJGQSA-N -1 0 130.143 0.639 10 0 ACAERM CCC[C@@]1(C(=O)[O-])CNC(=O)C1 77264258 167057743 /nfs/dbraw/zinc/05/77/43/167057743.db2.gz BMBIKECBTCFPMR-QMMMGPOBSA-N -1 0 171.196 0.377 10 0 ACAERM CCC[C@@]1(C(=O)[O-])CCN(C)C1=O 77272109 167058025 /nfs/dbraw/zinc/05/80/25/167058025.db2.gz BUAQBIYKZAXSDB-SECBINFHSA-N -1 0 185.223 0.720 10 0 ACAERM CCC[C@@]1(C(=O)[O-])CCCNC1=O 77272133 167058173 /nfs/dbraw/zinc/05/81/73/167058173.db2.gz NJVKQCLWDPPMBQ-SECBINFHSA-N -1 0 185.223 0.768 10 0 ACAERM CCC[C@@](C)(NC=O)C(=O)[O-] 40456356 167058317 /nfs/dbraw/zinc/05/83/17/167058317.db2.gz ULJHCMOEDYUGOI-SSDOTTSWSA-N -1 0 159.185 0.376 10 0 ACAERM CCC[C@@]1(C(=O)[O-])CCC(=O)NC1 77272081 167059091 /nfs/dbraw/zinc/05/90/91/167059091.db2.gz WNDSZPUMUXMZNB-SECBINFHSA-N -1 0 185.223 0.768 10 0 ACAERM CCC[C@@](C)(NC(N)=O)C(=O)[O-] 36339762 167059118 /nfs/dbraw/zinc/05/91/18/167059118.db2.gz WBGHUBOXKBSCCM-SSDOTTSWSA-N -1 0 174.200 0.298 10 0 ACAERM CCC[C@@](O)(CCO)CC(=O)[O-] 45367186 167059541 /nfs/dbraw/zinc/05/95/41/167059541.db2.gz XDLJFIYVBXXUII-MRVPVSSYSA-N -1 0 176.212 0.375 10 0 ACAERM CCC[C@@](C)(NC(=O)NC)C(=O)[O-] 40530317 167059835 /nfs/dbraw/zinc/05/98/35/167059835.db2.gz AHWVGLFKOXRDGF-MRVPVSSYSA-N -1 0 188.227 0.559 10 0 ACAERM CCC[C@@]1(C(=O)[O-])CC(=O)N(C)C1 77272062 167059936 /nfs/dbraw/zinc/05/99/36/167059936.db2.gz RFLVATSXBZNYFL-SECBINFHSA-N -1 0 185.223 0.720 10 0 ACAERM CCC[C@@](C)([NH3+])P(=O)([O-])[O-] 4283498 167060392 /nfs/dbraw/zinc/06/03/92/167060392.db2.gz ULCCDZGGHWFJMU-YFKPBYRVSA-N -1 0 167.145 0.639 10 0 ACAERM CCC[C@H](C(=O)[O-])N(O)C=O 66166124 167061256 /nfs/dbraw/zinc/06/12/56/167061256.db2.gz ZQIBIJJATMXWGI-RXMQYKEDSA-N -1 0 161.157 0.087 10 0 ACAERM CCC[C@H](C(=O)[O-])N1CCCC1=O 36831135 167061340 /nfs/dbraw/zinc/06/13/40/167061340.db2.gz MARSJJBJPONTBO-SSDOTTSWSA-N -1 0 185.223 0.862 10 0 ACAERM CCC[C@H](C(=O)[O-])N1CCNC1=O 36831142 167061535 /nfs/dbraw/zinc/06/15/35/167061535.db2.gz HFTOAIANLKQLIE-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM CCC[C@H](C(=O)[O-])N1C(=O)CCC1=O 36831071 167062272 /nfs/dbraw/zinc/06/22/72/167062272.db2.gz MQGWDJWJIUAJFS-ZCFIWIBFSA-N -1 0 199.206 0.389 10 0 ACAERM CCC[C@H](C(=O)[O-])N1CCOC1=O 36831146 167062312 /nfs/dbraw/zinc/06/23/12/167062312.db2.gz JKPNPBONLUYWPR-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM CCC[C@H](C(=O)[O-])S(C)(=O)=O 82396503 167062521 /nfs/dbraw/zinc/06/25/21/167062521.db2.gz SMSPEECREPPNFO-RXMQYKEDSA-N -1 0 180.225 0.284 10 0 ACAERM CCC[C@H](C(=O)[O-])N1C(=O)C=CC1=O 36831109 167062788 /nfs/dbraw/zinc/06/27/88/167062788.db2.gz FPWGKTALQGCFNY-ZCFIWIBFSA-N -1 0 197.190 0.165 10 0 ACAERM CCC[C@H](C)N1C(=O)[N-]C(=O)C1=O 36927236 167066958 /nfs/dbraw/zinc/06/69/58/167066958.db2.gz WENWEUNBFJVNEH-YFKPBYRVSA-N -1 0 184.195 0.253 10 0 ACAERM CCC[C@H](C)[C@@H]([NH3+])P(=O)([O-])[O-] 66074033 167072420 /nfs/dbraw/zinc/07/24/20/167072420.db2.gz AMCULSZUZIHVRH-WDSKDSINSA-N -1 0 181.172 0.885 10 0 ACAERM CCC[C@H](C)[C@@H](O)C(=O)[O-] 13546612 167073175 /nfs/dbraw/zinc/07/31/75/167073175.db2.gz QOJJUKYWCSBPDU-NTSWFWBYSA-N -1 0 146.186 0.868 10 0 ACAERM CCC[C@H](C)[C@H]([NH3+])P(=O)([O-])[O-] 66074035 167074188 /nfs/dbraw/zinc/07/41/88/167074188.db2.gz AMCULSZUZIHVRH-NTSWFWBYSA-N -1 0 181.172 0.885 10 0 in-vitro ACAERM CCC[C@H](C)[C@H](O)C(=O)[O-] 13546616 167074468 /nfs/dbraw/zinc/07/44/68/167074468.db2.gz QOJJUKYWCSBPDU-WDSKDSINSA-N -1 0 146.186 0.868 10 0 ACAERM CCC[C@H](C)Nc1n[nH]c(=O)[n-]c1=O 35221982 167074598 /nfs/dbraw/zinc/07/45/98/167074598.db2.gz DXLDACXFCFXKBC-YFKPBYRVSA-N -1 0 198.226 0.059 10 0 ACAERM CCC[C@H](CC)N1C(=O)[N-]C(=O)C1=O 50406849 167076949 /nfs/dbraw/zinc/07/69/49/167076949.db2.gz MDYITOAELQUFIS-LURJTMIESA-N -1 0 198.222 0.644 10 0 ACAERM CCC[C@H](CO)CC(=O)[O-] 27998965 167077596 /nfs/dbraw/zinc/07/75/96/167077596.db2.gz RCEHLBBNNJCSDL-LURJTMIESA-N -1 0 146.186 0.870 10 0 ACAERM CCC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 13677530 167079764 /nfs/dbraw/zinc/07/97/64/167079764.db2.gz KXVTWKUIWACPEZ-RITPCOANSA-N -1 0 189.211 0.289 10 0 ACAERM CCC[C@H](NC(=O)NC)C(=O)[O-] 22223175 167081183 /nfs/dbraw/zinc/08/11/83/167081183.db2.gz VYRRYXXAKINZRB-YFKPBYRVSA-N -1 0 174.200 0.169 10 0 ACAERM CCC[C@H]1O[C@@H]1C(=O)[O-] 38324750 167089849 /nfs/dbraw/zinc/08/98/49/167089849.db2.gz ZUXGVGARWYYZKY-UHNVWZDZSA-N -1 0 130.143 0.639 10 0 ACAERM CCC[C@H]1CNC(=O)[C@H]1C(=O)[O-] 77264352 167090546 /nfs/dbraw/zinc/09/05/46/167090546.db2.gz MNRSDBRJTPZCHP-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM CCC[C@H]1OC(=O)N[C@@H]1C(=O)[O-] 75563255 167091270 /nfs/dbraw/zinc/09/12/70/167091270.db2.gz MEJPVOVBRSHBEN-UHNVWZDZSA-N -1 0 173.168 0.348 10 0 ACAERM CCC[C@H]1OC(=O)[N-]C1=O 2048059 167091663 /nfs/dbraw/zinc/09/16/63/167091663.db2.gz POIDTNQHJVPQGF-SCSAIBSYSA-N -1 0 143.142 0.422 10 0 ACAERM CCC[C@H]1O[C@H]1C(=O)[O-] 38804032 167091706 /nfs/dbraw/zinc/09/17/06/167091706.db2.gz ZUXGVGARWYYZKY-RFZPGFLSSA-N -1 0 130.143 0.639 10 0 ACAERM CCC[C@H]1CNC(=O)[C@@H]1C(=O)[O-] 77264344 167091821 /nfs/dbraw/zinc/09/18/21/167091821.db2.gz MNRSDBRJTPZCHP-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM CCC[C@](C)(NC(N)=O)C(=O)[O-] 36339760 167092366 /nfs/dbraw/zinc/09/23/66/167092366.db2.gz WBGHUBOXKBSCCM-ZETCQYMHSA-N -1 0 174.200 0.298 10 0 ACAERM CCC[C@](C)(NC(=O)NC)C(=O)[O-] 40530315 167093110 /nfs/dbraw/zinc/09/31/10/167093110.db2.gz AHWVGLFKOXRDGF-QMMMGPOBSA-N -1 0 188.227 0.559 10 0 ACAERM CCC[C@]1(C(=O)[O-])CC(=O)N(C)C1 77272058 167093210 /nfs/dbraw/zinc/09/32/10/167093210.db2.gz RFLVATSXBZNYFL-VIFPVBQESA-N -1 0 185.223 0.720 10 0 ACAERM CCC[C@](C)([NH3+])P(=O)([O-])[O-] 2579335 167093324 /nfs/dbraw/zinc/09/33/24/167093324.db2.gz ULCCDZGGHWFJMU-RXMQYKEDSA-N -1 0 167.145 0.639 10 0 ACAERM CCC[C@](C)(NC=O)C(=O)[O-] 40456354 167093657 /nfs/dbraw/zinc/09/36/57/167093657.db2.gz ULJHCMOEDYUGOI-ZETCQYMHSA-N -1 0 159.185 0.376 10 0 ACAERM CCC[C@]1(C(=O)[O-])CCN(C)C1=O 77272103 167093877 /nfs/dbraw/zinc/09/38/77/167093877.db2.gz BUAQBIYKZAXSDB-VIFPVBQESA-N -1 0 185.223 0.720 10 0 ACAERM CCC[C@]1(C(=O)[O-])CCC(=O)NC1 77272077 167094008 /nfs/dbraw/zinc/09/40/08/167094008.db2.gz WNDSZPUMUXMZNB-VIFPVBQESA-N -1 0 185.223 0.768 10 0 ACAERM CCC[C@](O)(CCO)CC(=O)[O-] 45367189 167094301 /nfs/dbraw/zinc/09/43/01/167094301.db2.gz XDLJFIYVBXXUII-QMMMGPOBSA-N -1 0 176.212 0.375 10 0 ACAERM CCC[C@]1(C(=O)[O-])CCCNC1=O 77272129 167094332 /nfs/dbraw/zinc/09/43/32/167094332.db2.gz NJVKQCLWDPPMBQ-VIFPVBQESA-N -1 0 185.223 0.768 10 0 ACAERM CCC[S@](=O)[C@H](C)C(=O)[O-] 37922388 167095372 /nfs/dbraw/zinc/09/53/72/167095372.db2.gz LENBIYPZBBXCNC-GPXNAGAYSA-N -1 0 164.226 0.618 10 0 ACAERM CCCc1c(C(=O)[O-])c(=O)on1C 71494489 167095636 /nfs/dbraw/zinc/09/56/36/167095636.db2.gz HRUFXWGNLZMCKD-UHFFFAOYSA-N -1 0 185.179 0.629 10 0 ACAERM CCC[S@](=O)C[C@@H](C)C(=O)[O-] 40957955 167095837 /nfs/dbraw/zinc/09/58/37/167095837.db2.gz WHPUNZNRBACFBI-KSBSHMNSSA-N -1 0 178.253 0.866 10 0 ACAERM CCC[C@]1(C(=O)[O-])CNC(=O)C1 77264261 167095945 /nfs/dbraw/zinc/09/59/45/167095945.db2.gz BMBIKECBTCFPMR-MRVPVSSYSA-N -1 0 171.196 0.377 10 0 ACAERM CCC[S@@](=O)C[C@H](C)C(=O)[O-] 40957957 167096077 /nfs/dbraw/zinc/09/60/77/167096077.db2.gz WHPUNZNRBACFBI-KGFZYKRKSA-N -1 0 178.253 0.866 10 0 ACAERM CCC[S@@](=O)CCC(=O)[O-] 37921899 167096472 /nfs/dbraw/zinc/09/64/72/167096472.db2.gz JPTUMDAKDDNOEG-JTQLQIEISA-N -1 0 164.226 0.620 10 0 ACAERM CCC[S@](=O)C[C@H](C)C(=O)[O-] 40957959 167096631 /nfs/dbraw/zinc/09/66/31/167096631.db2.gz WHPUNZNRBACFBI-UPONEAKYSA-N -1 0 178.253 0.866 10 0 ACAERM CCC[S@@](=O)[C@H](C)C(=O)[O-] 37922387 167096638 /nfs/dbraw/zinc/09/66/38/167096638.db2.gz LENBIYPZBBXCNC-FWOIEVBISA-N -1 0 164.226 0.618 10 0 ACAERM CCCc1c(C)[n-]n(C)c1=O 211662079 167097253 /nfs/dbraw/zinc/09/72/53/167097253.db2.gz PYPMMQJPGXANLB-UHFFFAOYSA-N -1 0 154.213 0.974 10 0 ACAERM CCC[S@@](=O)[C@@H](C)C(=O)[O-] 37922385 167097362 /nfs/dbraw/zinc/09/73/62/167097362.db2.gz LENBIYPZBBXCNC-RRAGMBSWSA-N -1 0 164.226 0.618 10 0 ACAERM CCC[S@](=O)[C@@H](C)C(=O)[O-] 37922386 167097588 /nfs/dbraw/zinc/09/75/88/167097588.db2.gz LENBIYPZBBXCNC-XUOSJQGZSA-N -1 0 164.226 0.618 10 0 ACAERM CCC[S@@](=O)C[C@@H](C)C(=O)[O-] 40957953 167097599 /nfs/dbraw/zinc/09/75/99/167097599.db2.gz WHPUNZNRBACFBI-KBUNVGBDSA-N -1 0 178.253 0.866 10 0 ACAERM CCCc1c(C(=O)[O-])noc1N 77263479 167097717 /nfs/dbraw/zinc/09/77/17/167097717.db2.gz LCXWYRQKVORRBX-UHFFFAOYSA-N -1 0 170.168 0.908 10 0 ACAERM CCC[S@](=O)CCC(=O)[O-] 37921900 167097816 /nfs/dbraw/zinc/09/78/16/167097816.db2.gz JPTUMDAKDDNOEG-SNVBAGLBSA-N -1 0 164.226 0.620 10 0 ACAERM CCCc1c([O-])[nH]c(=O)n(C)c1=O 39284986 167099094 /nfs/dbraw/zinc/09/90/94/167099094.db2.gz HUOOIHHLKKHAED-UHFFFAOYSA-N -1 0 184.195 0.144 10 0 ACAERM CCCc1cc(=O)n2[n-]ccc2n1 39147912 167099574 /nfs/dbraw/zinc/09/95/74/167099574.db2.gz OCEMXPJLURURIA-UHFFFAOYSA-N -1 0 177.207 0.975 10 0 ACAERM CCCc1cc(C(=O)[O-])[nH]c(=O)n1 83191860 167099860 /nfs/dbraw/zinc/09/98/60/167099860.db2.gz XOJAFOYJFSDPIL-UHFFFAOYSA-N -1 0 182.179 0.421 10 0 ACAERM CCCc1cc(=O)n(CCO)[n-]1 100875589 167100263 /nfs/dbraw/zinc/10/02/63/167100263.db2.gz AKHDSRLKBODTMF-UHFFFAOYSA-N -1 0 170.212 0.534 10 0 ACAERM CCCc1c(N)n[nH]c1C(=O)[O-] 77263249 167100362 /nfs/dbraw/zinc/10/03/62/167100362.db2.gz XSCZAMWRRIJQJY-UHFFFAOYSA-N -1 0 169.184 0.643 10 0 ACAERM CCCc1c(N)nc(N)nc1C(=O)[O-] 31719564 167100556 /nfs/dbraw/zinc/10/05/56/167100556.db2.gz DHBVWSJKKXMBCD-UHFFFAOYSA-N -1 0 196.210 0.292 10 0 ACAERM CCCc1[nH]nc(C(=O)[O-])c1N 26545533 167105261 /nfs/dbraw/zinc/10/52/61/167105261.db2.gz XDLMOPRLMDKWOZ-UHFFFAOYSA-N -1 0 169.184 0.643 10 0 ACAERM CCCc1nc(CC(=O)[O-])n(C)n1 54697642 167108791 /nfs/dbraw/zinc/10/87/91/167108791.db2.gz YOPMHJKOEIHFRM-UHFFFAOYSA-N -1 0 183.211 0.395 10 0 ACAERM CCCc1nc(C)[nH]c(=O)c1C(=O)[O-] 77295954 167110023 /nfs/dbraw/zinc/11/00/23/167110023.db2.gz LKCMJHINBYEJSM-UHFFFAOYSA-N -1 0 196.206 0.729 10 0 ACAERM CCCc1nc(C)c(C(=O)[O-])c(=O)[nH]1 19441461 167110235 /nfs/dbraw/zinc/11/02/35/167110235.db2.gz WXWIQQZSDJSPFR-UHFFFAOYSA-N -1 0 196.206 0.729 10 0 ACAERM CCCc1nnc(CC(=O)[O-])[nH]1 41062961 167110960 /nfs/dbraw/zinc/11/09/60/167110960.db2.gz FYKREOOFVYHSAA-UHFFFAOYSA-N -1 0 169.184 0.384 10 0 ACAERM CCCc1nc(CNCC(=O)[O-])no1 49339836 167110993 /nfs/dbraw/zinc/11/09/93/167110993.db2.gz QJDFEBSPDIVZMO-UHFFFAOYSA-N -1 0 199.210 0.196 10 0 ACAERM CCCc1nnc([C@H]2C[C@@H]2C(=O)[O-])[nH]1 41062957 167112216 /nfs/dbraw/zinc/11/22/16/167112216.db2.gz LATISSVTVXIMKK-WDSKDSINSA-N -1 0 195.222 0.945 10 0 ACAERM CCCc1nnc([C@@H]2C[C@H]2C(=O)[O-])[nH]1 41062958 167112376 /nfs/dbraw/zinc/11/23/76/167112376.db2.gz LATISSVTVXIMKK-PHDIDXHHSA-N -1 0 195.222 0.945 10 0 ACAERM CCCc1nc[nH]c(=O)c1C(=O)[O-] 77269371 167112564 /nfs/dbraw/zinc/11/25/64/167112564.db2.gz BBSHXKAXZDWXOS-UHFFFAOYSA-N -1 0 182.179 0.421 10 0 ACAERM CCCc1nnc([C@H]2C[C@H]2C(=O)[O-])[nH]1 41062959 167112798 /nfs/dbraw/zinc/11/27/98/167112798.db2.gz LATISSVTVXIMKK-NTSWFWBYSA-N -1 0 195.222 0.945 10 0 ACAERM CCCc1nc2scc([O-])n2n1 75411559 167113356 /nfs/dbraw/zinc/11/33/56/167113356.db2.gz LIRAZEJELJLZRF-UHFFFAOYSA-N -1 0 183.236 0.977 10 0 ACAERM CCCc1nnc([C@@H]2C[C@@H]2C(=O)[O-])[nH]1 41062956 167113506 /nfs/dbraw/zinc/11/35/06/167113506.db2.gz LATISSVTVXIMKK-RITPCOANSA-N -1 0 195.222 0.945 10 0 ACAERM CCCc1nn2c(N)cc(=O)nc2[n-]1 36138802 167113596 /nfs/dbraw/zinc/11/35/96/167113596.db2.gz ARXUIHJPMWVJIU-UHFFFAOYSA-N -1 0 193.210 0.365 10 0 ACAERM CCCn1c(C(=O)[O-])c[nH]c1=O 75586908 167114372 /nfs/dbraw/zinc/11/43/72/167114372.db2.gz XXPOIZXZXWNRNG-UHFFFAOYSA-N -1 0 170.168 0.697 10 0 ACAERM CCCc1nnnn1CCC(=O)[O-] 62469026 167114893 /nfs/dbraw/zinc/11/48/93/167114893.db2.gz FYDACNWTXIXDDL-UHFFFAOYSA-N -1 0 184.199 0.100 10 0 ACAERM CCCc1noc(CC(=O)[O-])n1 40928927 167115867 /nfs/dbraw/zinc/11/58/67/167115867.db2.gz HZWWVQTVVLYFES-UHFFFAOYSA-N -1 0 170.168 0.649 10 0 ACAERM CCCn1c(C(=O)[O-])c(N)[nH]c1=O 75586831 167117577 /nfs/dbraw/zinc/11/75/77/167117577.db2.gz HYLGOKNFPVDNHS-UHFFFAOYSA-N -1 0 185.183 0.279 10 0 ACAERM CCCn1c(C)nnc1CC(=O)[O-] 42031517 167117642 /nfs/dbraw/zinc/11/76/42/167117642.db2.gz NPWCOWYTTIMFFK-UHFFFAOYSA-N -1 0 183.211 0.624 10 0 ACAERM CCCn1cc(CC(=O)[O-])cn1 52248378 167118416 /nfs/dbraw/zinc/11/84/16/167118416.db2.gz NBJPAQDVGUREQO-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM CCCn1ccc(=O)c(C(=O)[O-])c1 70453997 167119449 /nfs/dbraw/zinc/11/94/49/167119449.db2.gz QJIXFGMRSUOEMN-UHFFFAOYSA-N -1 0 181.191 0.957 10 0 ACAERM CCCn1cc(C(=O)[O-])ccc1=O 21813711 167119872 /nfs/dbraw/zinc/11/98/72/167119872.db2.gz KLISMKSMZIMPCD-UHFFFAOYSA-N -1 0 181.191 0.957 10 0 ACAERM CCCn1cnnc1CC(=O)[O-] 54498072 167120980 /nfs/dbraw/zinc/12/09/80/167120980.db2.gz CYPPQYFPBLHQEY-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM CCCn1cnnc1[C@H]1C[C@@H]1C(=O)[O-] 54498067 167121015 /nfs/dbraw/zinc/12/10/15/167121015.db2.gz NBGIYLPVLUDENR-BQBZGAKWSA-N -1 0 195.222 0.876 10 0 ACAERM CCCn1cnnc1[C@@H]1C[C@@H]1C(=O)[O-] 54498066 167121368 /nfs/dbraw/zinc/12/13/68/167121368.db2.gz NBGIYLPVLUDENR-RQJHMYQMSA-N -1 0 195.222 0.876 10 0 ACAERM CCCn1nc(C(=O)[O-])cc1N 20314098 167122179 /nfs/dbraw/zinc/12/21/79/167122179.db2.gz CNVVQHLXQYYMQA-UHFFFAOYSA-N -1 0 169.184 0.574 10 0 ACAERM CCCn1ccnc1CNCC(=O)[O-] 22862005 167122432 /nfs/dbraw/zinc/12/24/32/167122432.db2.gz RFRXEHVFBTUNHC-UHFFFAOYSA-N -1 0 197.238 0.467 10 0 ACAERM CCCn1cnnc1[C@H]1C[C@H]1C(=O)[O-] 54498069 167122464 /nfs/dbraw/zinc/12/24/64/167122464.db2.gz NBGIYLPVLUDENR-NKWVEPMBSA-N -1 0 195.222 0.876 10 0 ACAERM CCCn1cnnc1[C@@H]1C[C@H]1C(=O)[O-] 54498068 167122543 /nfs/dbraw/zinc/12/25/43/167122543.db2.gz NBGIYLPVLUDENR-RNFRBKRXSA-N -1 0 195.222 0.876 10 0 ACAERM CCCn1oc(=O)c(C)c1C(=O)[O-] 71494476 167123850 /nfs/dbraw/zinc/12/38/50/167123850.db2.gz ZZSFXINJXYOUIS-UHFFFAOYSA-N -1 0 185.179 0.858 10 0 ACAERM CCCn1nnc(C(=O)[O-])c1CC 50214279 167124311 /nfs/dbraw/zinc/12/43/11/167124311.db2.gz DWYFMFVSJPBFEF-UHFFFAOYSA-N -1 0 183.211 0.949 10 0 ACAERM CCCn1nncc1C(=O)[O-] 62289453 167124377 /nfs/dbraw/zinc/12/43/77/167124377.db2.gz PZJPJZCNTZIUBQ-UHFFFAOYSA-N -1 0 155.157 0.386 10 0 ACAERM CCCn1nnc(C(=O)[O-])c1COC 62289409 167124623 /nfs/dbraw/zinc/12/46/23/167124623.db2.gz MABQFQRLGYFXID-UHFFFAOYSA-N -1 0 199.210 0.533 10 0 ACAERM CCN(C(=O)/C=C/C(=O)[O-])C1CC1 37079527 167125397 /nfs/dbraw/zinc/12/53/97/167125397.db2.gz IIKKIOUIUMXISH-AATRIKPKSA-N -1 0 183.207 0.638 10 0 ACAERM CCCn1nncc1CC(=O)[O-] 62289454 167125400 /nfs/dbraw/zinc/12/54/00/167125400.db2.gz RXXVFNLJYBCLTP-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM CCN(C(=O)/C=C/C(=O)[O-])C(C)C 37081752 167125482 /nfs/dbraw/zinc/12/54/82/167125482.db2.gz ZMKGQRHTJSZCTA-AATRIKPKSA-N -1 0 185.223 0.884 10 0 ACAERM CCN(C(=O)C1(C(=O)[O-])CC1)C1CC1 50290804 167125649 /nfs/dbraw/zinc/12/56/49/167125649.db2.gz NUZPFVRXGNTUSS-UHFFFAOYSA-N -1 0 197.234 0.862 10 0 ACAERM CCCn1oc(=O)c(C(=O)[O-])c1C 71494469 167125667 /nfs/dbraw/zinc/12/56/67/167125667.db2.gz SORZDQUUIBLPRK-UHFFFAOYSA-N -1 0 185.179 0.858 10 0 ACAERM CCN(C(=O)NC)C(C)(C)C(=O)[O-] 61172486 167126729 /nfs/dbraw/zinc/12/67/29/167126729.db2.gz OHQAAEQSGASOTQ-UHFFFAOYSA-N -1 0 188.227 0.511 10 0 ACAERM CCN(C(=O)NC)[C@@H](C)CC(=O)[O-] 61212834 167127089 /nfs/dbraw/zinc/12/70/89/167127089.db2.gz XPVHTPYHOLCDHM-LURJTMIESA-N -1 0 188.227 0.511 10 0 ACAERM CCN(C(=O)NC)[C@H](C)CC(=O)[O-] 61212835 167127190 /nfs/dbraw/zinc/12/71/90/167127190.db2.gz XPVHTPYHOLCDHM-ZCFIWIBFSA-N -1 0 188.227 0.511 10 0 ACAERM CCN(C(=O)NCC(=O)[O-])C1CC1 35321433 167128290 /nfs/dbraw/zinc/12/82/90/167128290.db2.gz ANORMHPAPULSSM-UHFFFAOYSA-N -1 0 186.211 0.265 10 0 ACAERM CCN(C)C(=O)/C=C/C(=O)[O-] 37078337 167129704 /nfs/dbraw/zinc/12/97/04/167129704.db2.gz FIJXKYSMMFQSCH-SNAWJCMRSA-N -1 0 157.169 0.106 10 0 ACAERM CCN(C(N)=S)c1ncccc1O 39117155 167130034 /nfs/dbraw/zinc/13/00/34/167130034.db2.gz RUUKNDHMFUBSEN-UHFFFAOYSA-N -1 0 197.263 0.857 10 0 ACAERM CCN(C(N)=O)[C@H](C)CC(=O)[O-] 61181036 167131780 /nfs/dbraw/zinc/13/17/80/167131780.db2.gz MPPTTXKFNSLKAZ-RXMQYKEDSA-N -1 0 174.200 0.250 10 0 ACAERM CCN(C(N)=O)C(C)(C)C(=O)[O-] 61151561 167131997 /nfs/dbraw/zinc/13/19/97/167131997.db2.gz NLBHLEXNXZLTOL-UHFFFAOYSA-N -1 0 174.200 0.250 10 0 ACAERM CCN(C(N)=O)[C@@H](C)CC(=O)[O-] 61181035 167132121 /nfs/dbraw/zinc/13/21/21/167132121.db2.gz MPPTTXKFNSLKAZ-YFKPBYRVSA-N -1 0 174.200 0.250 10 0 ACAERM CCN(C)C(=O)NC(C)(C)C(=O)[O-] 40912097 167135316 /nfs/dbraw/zinc/13/53/16/167135316.db2.gz CCUFJDNPXWPBTK-UHFFFAOYSA-N -1 0 188.227 0.511 10 0 ACAERM CCN(C)c1c(C(=O)[O-])c(C)nn1C 37079031 167148698 /nfs/dbraw/zinc/14/86/98/167148698.db2.gz KQEYHTILLMPFCS-UHFFFAOYSA-N -1 0 197.238 0.883 10 0 ACAERM CCN(C)c1nccnc1C(=O)[O-] 54533329 167149379 /nfs/dbraw/zinc/14/93/79/167149379.db2.gz FADYMDFONXHAOM-UHFFFAOYSA-N -1 0 181.195 0.631 10 0 ACAERM CCN(C)c1ccc(C(=O)[O-])nn1 37461911 167151706 /nfs/dbraw/zinc/15/17/06/167151706.db2.gz RQBGRQOWRCUIEG-UHFFFAOYSA-N -1 0 181.195 0.631 10 0 ACAERM CCN(C=O)C(C)(C)C(=O)[O-] 61149747 167153406 /nfs/dbraw/zinc/15/34/06/167153406.db2.gz RKXPTOVQZVRQLX-UHFFFAOYSA-N -1 0 159.185 0.328 10 0 ACAERM CCN(C=O)[C@@H](C)CC(=O)[O-] 61180952 167153453 /nfs/dbraw/zinc/15/34/53/167153453.db2.gz CKJWTFJMESJELP-LURJTMIESA-N -1 0 159.185 0.328 10 0 ACAERM CCN(C=O)[C@H](C)CC(=O)[O-] 61180954 167153810 /nfs/dbraw/zinc/15/38/10/167153810.db2.gz CKJWTFJMESJELP-ZCFIWIBFSA-N -1 0 159.185 0.328 10 0 ACAERM CCN(C=O)C[C@H](C)C(=O)[O-] 61216660 167154338 /nfs/dbraw/zinc/15/43/38/167154338.db2.gz MTXKVYFNXBWUOC-LURJTMIESA-N -1 0 159.185 0.185 10 0 ACAERM CCN(C=O)C[C@@H](C)C(=O)[O-] 61216655 167154906 /nfs/dbraw/zinc/15/49/06/167154906.db2.gz MTXKVYFNXBWUOC-ZCFIWIBFSA-N -1 0 159.185 0.185 10 0 ACAERM CC[NH+](C=C(C(=O)[O-])C(=O)[O-])CC 95630480 167155083 /nfs/dbraw/zinc/15/50/83/167155083.db2.gz WNJZVTHLVOXSPI-UHFFFAOYSA-N -1 0 187.195 0.381 10 0 ACAERM CCN(CC(=O)[O-])c1cnccn1 38017384 167155921 /nfs/dbraw/zinc/15/59/21/167155921.db2.gz RYPAHMLTNHOMJK-UHFFFAOYSA-N -1 0 181.195 0.388 10 0 ACAERM CCN(CC(=O)[O-])c1ccncn1 40862703 167155988 /nfs/dbraw/zinc/15/59/88/167155988.db2.gz ICRMXWQSVGHNNN-UHFFFAOYSA-N -1 0 181.195 0.388 10 0 ACAERM CCN(CC(=O)[O-])C(=O)OC(C)C 44239350 167156131 /nfs/dbraw/zinc/15/61/31/167156131.db2.gz ZQAJEEYBONNTCZ-UHFFFAOYSA-N -1 0 189.211 0.938 10 0 ACAERM CCN(CC(=O)[O-])c1ccnc(C)n1 54935241 167156231 /nfs/dbraw/zinc/15/62/31/167156231.db2.gz XIGYIVKHMJDUPO-UHFFFAOYSA-N -1 0 195.222 0.696 10 0 ACAERM CCN(CC(=O)[O-])c1nccn1C 50605160 167156728 /nfs/dbraw/zinc/15/67/28/167156728.db2.gz BYWQCOFCKULNHV-UHFFFAOYSA-N -1 0 183.211 0.331 10 0 ACAERM CCN(CC(=O)[O-])C(=O)NC1CC1 40529134 167156865 /nfs/dbraw/zinc/15/68/65/167156865.db2.gz WNOXJALJIVLCML-UHFFFAOYSA-N -1 0 186.211 0.265 10 0 ACAERM CCN(CC(=O)[O-])c1ncccn1 38017386 167157161 /nfs/dbraw/zinc/15/71/61/167157161.db2.gz MBUJOJAAQZQNNV-UHFFFAOYSA-N -1 0 181.195 0.388 10 0 ACAERM CCN(CC(F)(F)F)C(=O)C(=O)[O-] 42796893 167157613 /nfs/dbraw/zinc/15/76/13/167157613.db2.gz YTYDQTVRHGUYLM-UHFFFAOYSA-N -1 0 199.128 0.482 10 0 ACAERM CCN(CC(=O)[O-])c1nccc(C)n1 61858498 167157737 /nfs/dbraw/zinc/15/77/37/167157737.db2.gz VCBMWMAZIDZNMZ-UHFFFAOYSA-N -1 0 195.222 0.696 10 0 ACAERM CCN(CC(=O)[O-])c1ncc(C)cn1 63048232 167158369 /nfs/dbraw/zinc/15/83/69/167158369.db2.gz WEUPQEDXUDNYHJ-UHFFFAOYSA-N -1 0 195.222 0.696 10 0 ACAERM CCN(CC(=O)[O-])C(=O)NC(C)C 38016844 167158381 /nfs/dbraw/zinc/15/83/81/167158381.db2.gz BBHRTAIMHNVEKX-UHFFFAOYSA-N -1 0 188.227 0.511 10 0 ACAERM CCN(CC(=O)[O-])c1nccn1CC 50607718 167158431 /nfs/dbraw/zinc/15/84/31/167158431.db2.gz SFBBDIRPILEZLA-UHFFFAOYSA-N -1 0 197.238 0.814 10 0 ACAERM CCN(CC(=O)[O-])Cc1nnc(C)o1 38017842 167158736 /nfs/dbraw/zinc/15/87/36/167158736.db2.gz FWEGCTQOKDBSLJ-UHFFFAOYSA-N -1 0 199.210 0.285 10 0 ACAERM CCN(CC(=O)[O-])N=O 31490243 167158878 /nfs/dbraw/zinc/15/88/78/167158878.db2.gz FGIAIVMJOQGFOI-UHFFFAOYSA-N -1 0 132.119 0.074 10 0 ACAERM CCN(CC(=O)[O-])C(=O)CSC 38015194 167159102 /nfs/dbraw/zinc/15/91/02/167159102.db2.gz SDVOVVKWONZVMB-UHFFFAOYSA-N -1 0 191.252 0.283 10 0 ACAERM CCN(CC(=O)[O-])c1cc(C)ncn1 44374071 167159279 /nfs/dbraw/zinc/15/92/79/167159279.db2.gz WDUZFLBMFHCXSR-UHFFFAOYSA-N -1 0 195.222 0.696 10 0 ACAERM CCN(CC)C(=O)/C=C\C(=O)[O-] 100187415 167160497 /nfs/dbraw/zinc/16/04/97/167160497.db2.gz BZVFXWPGZHIDSJ-WAYWQWQTSA-N -1 0 171.196 0.496 10 0 ACAERM CCN(CC)C(=O)/C=C/C(=O)[O-] 1959036 167161315 /nfs/dbraw/zinc/16/13/15/167161315.db2.gz BZVFXWPGZHIDSJ-AATRIKPKSA-N -1 0 171.196 0.496 10 0 ACAERM CCN(CC)C(=O)C([O-])=S 39081473 167161674 /nfs/dbraw/zinc/16/16/74/167161674.db2.gz KIZRULHTZQLBOB-UHFFFAOYSA-N -1 0 161.226 0.740 10 0 ACAERM CCN(CC)COS(=O)[O-] 39082441 167166970 /nfs/dbraw/zinc/16/69/70/167166970.db2.gz YFQOHWNFDAVKOD-UHFFFAOYSA-N -1 0 167.230 0.439 10 0 ACAERM CCN(CC)S(=O)(=O)[O-] 39259078 167169407 /nfs/dbraw/zinc/16/94/07/167169407.db2.gz NXFNZLHFBJYCPG-UHFFFAOYSA-N -1 0 153.203 0.131 10 0 in-vitro ACAERM CC[NH+](CC)[C@H](CC(=O)[O-])C(=O)[O-] 77274412 167173320 /nfs/dbraw/zinc/17/33/20/167173320.db2.gz XRFACIZERDYEOU-ZCFIWIBFSA-N -1 0 189.211 0.256 10 0 ACAERM CCN(CCC(=O)[O-])c1nccn1C 50605165 167178755 /nfs/dbraw/zinc/17/87/55/167178755.db2.gz ASDCHHPQWLRHDL-UHFFFAOYSA-N -1 0 197.238 0.721 10 0 ACAERM CCN(CCC(=O)[O-])Cc1ncno1 38024576 167178959 /nfs/dbraw/zinc/17/89/59/167178959.db2.gz RNKSKRIIYPKHLX-UHFFFAOYSA-N -1 0 199.210 0.366 10 0 ACAERM CCN(CCC(=O)[O-])c1ccncn1 40862705 167180766 /nfs/dbraw/zinc/18/07/66/167180766.db2.gz MKXKDESSUQITCQ-UHFFFAOYSA-N -1 0 195.222 0.778 10 0 ACAERM CCN(CCC(=O)[O-])c1cnccn1 38024021 167180788 /nfs/dbraw/zinc/18/07/88/167180788.db2.gz ATEDUPRPFUPBHF-UHFFFAOYSA-N -1 0 195.222 0.778 10 0 ACAERM CCN(CCC(=O)[O-])N=O 5849971 167180815 /nfs/dbraw/zinc/18/08/15/167180815.db2.gz QPUFJFOCZODIMS-UHFFFAOYSA-N -1 0 146.146 0.464 10 0 ACAERM CCN(CCC(=O)[O-])Cc1ncon1 38024741 167180853 /nfs/dbraw/zinc/18/08/53/167180853.db2.gz NPFUTQIFCPDMBG-UHFFFAOYSA-N -1 0 199.210 0.366 10 0 ACAERM CCN(CCC(=O)[O-])C(=O)NC 40530399 167181416 /nfs/dbraw/zinc/18/14/16/167181416.db2.gz IZXLVTLQRYHLOY-UHFFFAOYSA-N -1 0 174.200 0.122 10 0 ACAERM CCN(CCCC(=O)[O-])N=O 5650296 167181888 /nfs/dbraw/zinc/18/18/88/167181888.db2.gz KQCXYYVZPUYXDQ-UHFFFAOYSA-N -1 0 160.173 0.855 10 0 ACAERM CCN(CCO)C(=S)[S-] 115135480 167186034 /nfs/dbraw/zinc/18/60/34/167186034.db2.gz QKRZXEJUTVQTDE-UHFFFAOYSA-N -1 0 165.283 0.515 10 0 ACAERM CCN(C[C@@H](C)C(=O)[O-])C(=O)NC 61222738 167187277 /nfs/dbraw/zinc/18/72/77/167187277.db2.gz PNHZUIGMEBPAJA-ZCFIWIBFSA-N -1 0 188.227 0.368 10 0 ACAERM CCN(CCO)c1ccc(C(=O)[O-])o1 50908658 167188686 /nfs/dbraw/zinc/18/86/86/167188686.db2.gz MHYFUUFDTCVVKQ-UHFFFAOYSA-N -1 0 199.206 0.796 10 0 ACAERM CCN(C[C@@H](C)C(=O)[O-])C(N)=O 61216743 167189413 /nfs/dbraw/zinc/18/94/13/167189413.db2.gz ANWCIGWPVHJKBE-RXMQYKEDSA-N -1 0 174.200 0.108 10 0 ACAERM CCN(C[C@@H](C)C(=O)[O-])C(C)=O 61215008 167190512 /nfs/dbraw/zinc/19/05/12/167190512.db2.gz FHDDIXCTANAUMB-ZCFIWIBFSA-N -1 0 173.212 0.576 10 0 ACAERM CCN(C[C@H](C)C(=O)[O-])C(N)=O 61216744 167191162 /nfs/dbraw/zinc/19/11/62/167191162.db2.gz ANWCIGWPVHJKBE-YFKPBYRVSA-N -1 0 174.200 0.108 10 0 ACAERM CCN(Cc1ccco1)C(=O)C(=O)[O-] 42446099 167191552 /nfs/dbraw/zinc/19/15/52/167191552.db2.gz URTLDLZFWREWRY-UHFFFAOYSA-N -1 0 197.190 0.713 10 0 ACAERM CCN(C[C@H](C)C(=O)[O-])C(=O)NC 61222740 167192848 /nfs/dbraw/zinc/19/28/48/167192848.db2.gz PNHZUIGMEBPAJA-LURJTMIESA-N -1 0 188.227 0.368 10 0 ACAERM CCN(C[C@H](C)C(=O)[O-])C(C)=O 61215009 167194275 /nfs/dbraw/zinc/19/42/75/167194275.db2.gz FHDDIXCTANAUMB-LURJTMIESA-N -1 0 173.212 0.576 10 0 ACAERM CCN(N=O)[C@@H](C)C(=O)[O-] 104708253 167195828 /nfs/dbraw/zinc/19/58/28/167195828.db2.gz SKEMPVVEIYABJS-BYPYZUCNSA-N -1 0 146.146 0.463 10 0 ACAERM CCN(N=O)[C@H](C)C(=O)[O-] 104708256 167196143 /nfs/dbraw/zinc/19/61/43/167196143.db2.gz SKEMPVVEIYABJS-SCSAIBSYSA-N -1 0 146.146 0.463 10 0 ACAERM CCN1C(=O)[C@@H]2C[C@H]1CC=C2C(=O)[O-] 75597766 167198884 /nfs/dbraw/zinc/19/88/84/167198884.db2.gz WIYYHVVWZJKBDY-HTRCEHHLSA-N -1 0 195.218 0.638 10 0 ACAERM CCN1CCCN(CC(=O)[O-])C1=O 77272691 167203929 /nfs/dbraw/zinc/20/39/29/167203929.db2.gz QWZPKIXPTFHLBB-UHFFFAOYSA-N -1 0 186.211 0.219 10 0 ACAERM CCN1CCN(C(=S)[S-])CC1 31560895 167212263 /nfs/dbraw/zinc/21/22/63/167212263.db2.gz ZZSXTAVHGOGRSK-UHFFFAOYSA-N -1 0 190.337 0.839 10 0 ACAERM CCN1CCO[C@@H](C)[C@@H]1C(=O)[O-] 71478210 167217771 /nfs/dbraw/zinc/21/77/71/167217771.db2.gz UWDLGYGAUVHWFM-NKWVEPMBSA-N -1 0 173.212 0.180 10 0 ACAERM CCN1CCO[C@H](C)[C@@H]1C(=O)[O-] 71478208 167218571 /nfs/dbraw/zinc/21/85/71/167218571.db2.gz UWDLGYGAUVHWFM-RNFRBKRXSA-N -1 0 173.212 0.180 10 0 ACAERM CCN1CC[C@H](C(=O)[O-])CC1=O 40546572 167219131 /nfs/dbraw/zinc/21/91/31/167219131.db2.gz WAXBDZICSLIZNX-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM CCN1CC[C@@H](C(=O)[O-])CC1=O 40546574 167219971 /nfs/dbraw/zinc/21/99/71/167219971.db2.gz WAXBDZICSLIZNX-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM CCN1C[C@H](CC(=O)[O-])OC1=O 82399815 167226889 /nfs/dbraw/zinc/22/68/89/167226889.db2.gz DUGUSMZCCLPJBO-YFKPBYRVSA-N -1 0 173.168 0.302 10 0 ACAERM CCN1C[C@@H](CC(=O)[O-])OC1=O 82399816 167229120 /nfs/dbraw/zinc/22/91/20/167229120.db2.gz DUGUSMZCCLPJBO-RXMQYKEDSA-N -1 0 173.168 0.302 10 0 ACAERM CCn1oc([S-])cc1=O 5715892 167230670 /nfs/dbraw/zinc/23/06/70/167230670.db2.gz VJHOHRNOYRQCIS-UHFFFAOYSA-N -1 0 145.183 0.498 10 0 ACAERM CCN1NC(=CC(=O)[O-])CC1=O 41665026 167231999 /nfs/dbraw/zinc/23/19/99/167231999.db2.gz VEYWPWMATHXKKM-UHFFFAOYSA-N -1 0 170.168 0.069 10 0 ACAERM CCNC(=O)/C(C)=C(/C)C(=O)[O-] 33421081 167233840 /nfs/dbraw/zinc/23/38/40/167233840.db2.gz DDIMEHZWALDIRT-WAYWQWQTSA-N -1 0 171.196 0.544 10 0 ACAERM CCNC(=O)CS[C@H](C)C(=O)[O-] 19502887 167236707 /nfs/dbraw/zinc/23/67/07/167236707.db2.gz QRVFIHNQHSVZAK-RXMQYKEDSA-N -1 0 191.252 0.329 10 0 ACAERM CCNC(=O)CS[C@@H](C)C(=O)[O-] 19502885 167237237 /nfs/dbraw/zinc/23/72/37/167237237.db2.gz QRVFIHNQHSVZAK-YFKPBYRVSA-N -1 0 191.252 0.329 10 0 ACAERM CCNC(=O)N(CC)CCC(=O)[O-] 38023425 167239757 /nfs/dbraw/zinc/23/97/57/167239757.db2.gz QSPVUMWVXQYAGF-UHFFFAOYSA-N -1 0 188.227 0.513 10 0 ACAERM CCNC(=O)[C@@H](C)SCC(=O)[O-] 34937331 167245749 /nfs/dbraw/zinc/24/57/49/167245749.db2.gz XSIUENAOSAAVGC-RXMQYKEDSA-N -1 0 191.252 0.329 10 0 ACAERM CCNC(=O)N[C@@](C)(CC)C(=O)[O-] 22178596 167245853 /nfs/dbraw/zinc/24/58/53/167245853.db2.gz ZFUZHJSYKWYTET-QMMMGPOBSA-N -1 0 188.227 0.559 10 0 ACAERM CCNC(=O)N[C@](C)(CC)C(=O)[O-] 22178599 167247129 /nfs/dbraw/zinc/24/71/29/167247129.db2.gz ZFUZHJSYKWYTET-MRVPVSSYSA-N -1 0 188.227 0.559 10 0 ACAERM CCNC(=O)[O-] 33640928 167247155 /nfs/dbraw/zinc/24/71/55/167247155.db2.gz KWBIXTIBYFUAGV-UHFFFAOYSA-N -1 0 89.094 0.274 10 0 ACAERM CCNC(=O)[C@H](C)SCC(=O)[O-] 34937332 167249741 /nfs/dbraw/zinc/24/97/41/167249741.db2.gz XSIUENAOSAAVGC-YFKPBYRVSA-N -1 0 191.252 0.329 10 0 ACAERM CCNC(=O)c1ccc2n[nH]nc2c1 5285397 167253364 /nfs/dbraw/zinc/25/33/64/167253364.db2.gz ATDAWOLVJDIFNE-UHFFFAOYSA-N -1 0 190.206 0.708 10 0 ACAERM CCNC(=O)c1n[n-]c(=S)o1 60263170 167256037 /nfs/dbraw/zinc/25/60/37/167256037.db2.gz RHIKBXDSHQWOKT-UHFFFAOYSA-N -1 0 173.197 0.108 10 0 ACAERM CC[NH2+][C@@H](C(=O)[O-])c1cc(=O)[n-]o1 29336290 167282096 /nfs/dbraw/zinc/28/20/96/167282096.db2.gz HSBVMXGJVKIWDF-ZCFIWIBFSA-N -1 0 186.167 0.115 10 0 ACAERM CC[N-]S(=O)(=O)C(F)(F)F 37064491 167282522 /nfs/dbraw/zinc/28/25/22/167282522.db2.gz ADQRHLTXZPZLHA-UHFFFAOYSA-N -1 0 177.147 0.446 10 0 ACAERM CC[NH2+][C@H](C(=O)[O-])c1cc(=O)[n-]o1 29336294 167293349 /nfs/dbraw/zinc/29/33/49/167293349.db2.gz HSBVMXGJVKIWDF-LURJTMIESA-N -1 0 186.167 0.115 10 0 ACAERM CC(C)n1[n-]c2c(c1=O)CSC2 134550947 343944918 /nfs/dbraw/zinc/94/49/18/343944918.db2.gz AUOWDTFJXDBPJB-LURJTMIESA-N -1 0 184.264 0.956 10 0 ACAERM CC(C)n1[n-]c2c(c1=O)CSC2 134550927 343944922 /nfs/dbraw/zinc/94/49/22/343944922.db2.gz AUOWDTFJXDBPJB-ZCFIWIBFSA-N -1 0 184.264 0.956 10 0 ACAERM CCNc1cc(F)[n-]c(=O)n1 39088719 167306402 /nfs/dbraw/zinc/30/64/02/167306402.db2.gz MIIGVNDZSIBHIG-UHFFFAOYSA-N -1 0 157.148 0.341 10 0 ACAERM CCNc1cc(C(=O)[O-])nc(C)n1 58049967 167306637 /nfs/dbraw/zinc/30/66/37/167306637.db2.gz VKQCPWRVMCOQLD-UHFFFAOYSA-N -1 0 181.195 0.915 10 0 ACAERM CCNc1nc(Cl)[n-]c(=O)n1 2005999 167311865 /nfs/dbraw/zinc/31/18/65/167311865.db2.gz NZRYDMXBGUDOMX-UHFFFAOYSA-N -1 0 174.591 0.662 10 0 ACAERM CCNc1nc(C)[n-]c(=O)n1 5424359 167312236 /nfs/dbraw/zinc/31/22/36/167312236.db2.gz QGZBIYWLPWSMQC-UHFFFAOYSA-N -1 0 154.173 0.317 10 0 ACAERM CCNc1nc2[n-]cnc(=O)c2s1 21948625 167313174 /nfs/dbraw/zinc/31/31/74/167313174.db2.gz ZCUXLYJUSXQCMJ-UHFFFAOYSA-N -1 0 196.235 0.811 10 0 ACAERM CCNc1ncc(N)cc1C(=O)[O-] 82529665 167313271 /nfs/dbraw/zinc/31/32/71/167313271.db2.gz MJCFIJFVDTVVRF-UHFFFAOYSA-N -1 0 181.195 0.794 10 0 ACAERM CCNc1nccnc1C(=O)[O-] 54527174 167314068 /nfs/dbraw/zinc/31/40/68/167314068.db2.gz CJAXQUTZMGJTFA-UHFFFAOYSA-N -1 0 167.168 0.607 10 0 ACAERM CCNc1ncc(C(=O)[O-])cc1N 82529664 167314146 /nfs/dbraw/zinc/31/41/46/167314146.db2.gz QSFKAFNHNXPJRL-UHFFFAOYSA-N -1 0 181.195 0.794 10 0 ACAERM CCNc1nc(OC)nc(=S)[n-]1 196656958 167314713 /nfs/dbraw/zinc/31/47/13/167314713.db2.gz VIKVLQSDIBKVSQ-UHFFFAOYSA-N -1 0 186.240 0.975 10 0 ACAERM CCNc1nc(CC)[n-]c(=O)n1 33827053 167314927 /nfs/dbraw/zinc/31/49/27/167314927.db2.gz JNHOWKJXXHBHPP-UHFFFAOYSA-N -1 0 168.200 0.159 10 0 ACAERM CCOC(=O)/C=C(\C)C(=O)[O-] 38973073 167318798 /nfs/dbraw/zinc/31/87/98/167318798.db2.gz TUKRGKTWRYDDDF-SNAWJCMRSA-N -1 0 158.153 0.580 10 0 ACAERM CCOC(=O)C=C([O-])c1cc(C)[nH]n1 19046232 167327918 /nfs/dbraw/zinc/32/79/18/167327918.db2.gz IECKYGSWJLDOTH-UHFFFAOYSA-N -1 0 196.206 0.854 10 0 ACAERM CCOC(=O)C=C([O-])c1cncnc1 89224011 167329208 /nfs/dbraw/zinc/32/92/08/167329208.db2.gz VQGODKSBTWNMMP-UHFFFAOYSA-N -1 0 194.190 0.613 10 0 ACAERM CCOC(=O)C=C([O-])c1c[nH]nc1C 19046236 167331548 /nfs/dbraw/zinc/33/15/48/167331548.db2.gz VCDZSWUHQHVOLG-UHFFFAOYSA-N -1 0 196.206 0.854 10 0 ACAERM CCOC(=O)Cn1[n-]c(C)cc1=O 108464210 167332056 /nfs/dbraw/zinc/33/20/56/167332056.db2.gz AORQAQWNIWSOSG-UHFFFAOYSA-N -1 0 184.195 0.158 10 0 ACAERM CCOC(=O)C[N-]C(=S)SC 13658828 167332947 /nfs/dbraw/zinc/33/29/47/167332947.db2.gz UHVZVZXTSATDQJ-UHFFFAOYSA-N -1 0 193.293 0.787 10 0 ACAERM CCOC(=O)N(CC)CCC(=O)[O-] 38023410 167338467 /nfs/dbraw/zinc/33/84/67/167338467.db2.gz BPGUSGVDNDGUJT-UHFFFAOYSA-N -1 0 189.211 0.940 10 0 ACAERM CCOC(=O)N(C)[C@H](CC)C(=O)[O-] 44617584 167338533 /nfs/dbraw/zinc/33/85/33/167338533.db2.gz MGGLEWFXPOUOOL-ZCFIWIBFSA-N -1 0 189.211 0.938 10 0 ACAERM CCOC(=O)N(CC)CC(=O)[O-] 38016842 167339415 /nfs/dbraw/zinc/33/94/15/167339415.db2.gz KRGSSHBHOKDCOD-UHFFFAOYSA-N -1 0 175.184 0.549 10 0 ACAERM CCOC(=O)N(C)C[C@@H](C)C(=O)[O-] 42702223 167339422 /nfs/dbraw/zinc/33/94/22/167339422.db2.gz MIEQGYBHQHHYGN-ZCFIWIBFSA-N -1 0 189.211 0.795 10 0 ACAERM CCOC(=O)N(C)C(C)(C)C(=O)[O-] 61151520 167339991 /nfs/dbraw/zinc/33/99/91/167339991.db2.gz XQXUWMGJQNLGRW-UHFFFAOYSA-N -1 0 189.211 0.938 10 0 ACAERM CCOC(=O)N(C)[C@@H](CC)C(=O)[O-] 44617581 167340097 /nfs/dbraw/zinc/34/00/97/167340097.db2.gz MGGLEWFXPOUOOL-LURJTMIESA-N -1 0 189.211 0.938 10 0 ACAERM CCOC(=O)N(C)[C@@H](C)C(=O)[O-] 54053011 167340431 /nfs/dbraw/zinc/34/04/31/167340431.db2.gz LYHKULIBZGFWDB-YFKPBYRVSA-N -1 0 175.184 0.548 10 0 ACAERM CCOC(=O)N(C)[C@H](C)C(=O)[O-] 54053012 167340636 /nfs/dbraw/zinc/34/06/36/167340636.db2.gz LYHKULIBZGFWDB-RXMQYKEDSA-N -1 0 175.184 0.548 10 0 ACAERM CCOC(=O)N1CC[C@@H](C(=O)[O-])C1 34422910 167340980 /nfs/dbraw/zinc/34/09/80/167340980.db2.gz UXCWXMHKHUTQAQ-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM CCOC(=O)[N-]C#N 1721815 167342157 /nfs/dbraw/zinc/34/21/57/167342157.db2.gz IAJAJHWJABDUBF-UHFFFAOYSA-N -1 0 114.104 0.214 10 0 ACAERM CCOC(=O)NCCCCC(=O)[O-] 6403168 167342170 /nfs/dbraw/zinc/34/21/70/167342170.db2.gz NEWBGBNQRXRESU-UHFFFAOYSA-N -1 0 189.211 0.987 10 0 ACAERM CCOC(=O)[N-]Oc1cccc[n+]1[O-] 211757076 167342257 /nfs/dbraw/zinc/34/22/57/167342257.db2.gz OMUNLIWAKKZDBZ-UHFFFAOYSA-N -1 0 198.178 0.360 10 0 ACAERM CCOC(=O)NC(C)(C)C(=O)[O-] 1701800 167342702 /nfs/dbraw/zinc/34/27/02/167342702.db2.gz DVUNOMVPJHWGND-UHFFFAOYSA-N -1 0 175.184 0.596 10 0 ACAERM CCOC(=O)N1CC[C@H](C(=O)[O-])C1 34422908 167343016 /nfs/dbraw/zinc/34/30/16/167343016.db2.gz UXCWXMHKHUTQAQ-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM CCOC([O-])=NC(=O)C(F)(F)F 2689713 167343048 /nfs/dbraw/zinc/34/30/48/167343048.db2.gz NPNXDJBKRMIYGK-UHFFFAOYSA-N -1 0 185.101 0.821 10 0 ACAERM CCOC(=O)[N-]c1n[nH]c(C)nc1=O 238289814 167343918 /nfs/dbraw/zinc/34/39/18/167343918.db2.gz OCMHTOZROVVAGY-UHFFFAOYSA-N -1 0 198.182 0.042 10 0 ACAERM CCOC(=O)N[C@H](CC)C(=O)[O-] 34101525 167345643 /nfs/dbraw/zinc/34/56/43/167345643.db2.gz IKUZTBFNEUVANS-RXMQYKEDSA-N -1 0 175.184 0.596 10 0 ACAERM CCOC(=O)N[C@@H](CC)C(=O)[O-] 34101524 167345728 /nfs/dbraw/zinc/34/57/28/167345728.db2.gz IKUZTBFNEUVANS-YFKPBYRVSA-N -1 0 175.184 0.596 10 0 ACAERM CCOC(=O)C(C(=O)CC)=C(C)[O-] 113675958 167346086 /nfs/dbraw/zinc/34/60/86/167346086.db2.gz MBEMCNGCJQPXAH-QMMMGPOBSA-N -1 0 186.207 0.734 10 0 ACAERM CCOC(=O)N[C@H](C)CC(=O)[O-] 37412972 167346171 /nfs/dbraw/zinc/34/61/71/167346171.db2.gz XGBJANDGRRPMMA-RXMQYKEDSA-N -1 0 175.184 0.596 10 0 ACAERM CCOC(=O)N[C@@H](C)CC(=O)[O-] 37412970 167346220 /nfs/dbraw/zinc/34/62/20/167346220.db2.gz XGBJANDGRRPMMA-YFKPBYRVSA-N -1 0 175.184 0.596 10 0 ACAERM CCOC(=O)C(N)=C([O-])c1ccco1 205429267 167347321 /nfs/dbraw/zinc/34/73/21/167347321.db2.gz ITELDMRRESKIHN-ZETCQYMHSA-N -1 0 197.190 0.353 10 0 ACAERM CCOC(=O)C(C(=O)CC)=C(C)[O-] 113675956 167356359 /nfs/dbraw/zinc/35/63/59/167356359.db2.gz MBEMCNGCJQPXAH-MRVPVSSYSA-N -1 0 186.207 0.734 10 0 ACAERM CCOC(=O)C(N)=C([O-])c1ccco1 205429252 167358733 /nfs/dbraw/zinc/35/87/33/167358733.db2.gz ITELDMRRESKIHN-SSDOTTSWSA-N -1 0 197.190 0.353 10 0 ACAERM CCOC(=O)c1c(C)[n-]oc1=NN 95093696 167367102 /nfs/dbraw/zinc/36/71/02/167367102.db2.gz RXYXNTGZXHKGLB-UHFFFAOYSA-N -1 0 185.183 0.445 10 0 ACAERM CCOC(=O)c1cnc(C(=O)OC)[n-]1 90412999 167367174 /nfs/dbraw/zinc/36/71/74/167367174.db2.gz MAMKOXYWMKOQOK-UHFFFAOYSA-N -1 0 198.178 0.373 10 0 ACAERM CCOC(=O)C1N=CC=C1[O-] 147034014 167367184 /nfs/dbraw/zinc/36/71/84/167367184.db2.gz KHQHIVHXOLYMDA-UHFFFAOYSA-N -1 0 155.153 0.897 10 0 ACAERM CCOC(=O)c1cc(=O)o[n-]1 100054020 167368816 /nfs/dbraw/zinc/36/88/16/167368816.db2.gz CDZUEOIXZYSNKF-UHFFFAOYSA-N -1 0 157.125 0.145 10 0 ACAERM CCOC(=O)c1cc[nH]c1C(=O)[O-] 14684350 167369634 /nfs/dbraw/zinc/36/96/34/167369634.db2.gz DMVAQAXDUDYGQV-UHFFFAOYSA-N -1 0 183.163 0.890 10 0 ACAERM CCOC(=O)c1cc[nH]c1CC(=O)[O-] 201159513 167370309 /nfs/dbraw/zinc/37/03/09/167370309.db2.gz CYTNXFAXJHDYRI-UHFFFAOYSA-N -1 0 197.190 0.819 10 0 ACAERM CCOC(=O)c1cc(=O)c(O)c[n-]1 39246824 167370605 /nfs/dbraw/zinc/37/06/05/167370605.db2.gz ZRPWLNJFTQIWPA-UHFFFAOYSA-N -1 0 183.163 0.257 10 0 ACAERM CCOC(=O)c1ncc(C(C)=O)[n-]1 95756951 167373552 /nfs/dbraw/zinc/37/35/52/167373552.db2.gz DPLUZVXKMKSQJE-UHFFFAOYSA-N -1 0 182.179 0.789 10 0 ACAERM CCOC(=O)c1ncc(C(=O)OC)[n-]1 22000883 167373747 /nfs/dbraw/zinc/37/37/47/167373747.db2.gz YKAOYBOOEFKHFU-UHFFFAOYSA-N -1 0 198.178 0.373 10 0 ACAERM CCOC(=O)c1nc(N)[n-]c1F 75563185 167375949 /nfs/dbraw/zinc/37/59/49/167375949.db2.gz WIQFWXOIZYVKKZ-UHFFFAOYSA-N -1 0 173.147 0.308 10 0 ACAERM CCOC(=O)c1cnc(OC)[n-]c1=O 191836 167376195 /nfs/dbraw/zinc/37/61/95/167376195.db2.gz RJPMHGXYDBJTGU-UHFFFAOYSA-N -1 0 198.178 0.368 10 0 ACAERM CCOC(=O)c1ncccc1C(=O)[O-] 14684158 167376696 /nfs/dbraw/zinc/37/66/96/167376696.db2.gz KAFMJARSFMQEPB-UHFFFAOYSA-N -1 0 195.174 0.957 10 0 ACAERM CCOC(=O)c1[n-]cnc1C(=O)OC 243043 167377591 /nfs/dbraw/zinc/37/75/91/167377591.db2.gz CIOAKZIBAGYGSB-UHFFFAOYSA-N -1 0 198.178 0.373 10 0 ACAERM CCOC(=O)c1n[n-]sc1=NN 1650651 167377772 /nfs/dbraw/zinc/37/77/72/167377772.db2.gz DXRVRACCHWIPJB-UHFFFAOYSA-N -1 0 188.212 0.000 10 0 ACAERM CCOC(=O)c1nnc(CC)[n-]c1=O 17060386 167378200 /nfs/dbraw/zinc/37/82/00/167378200.db2.gz OZEMMYWRELTJAL-UHFFFAOYSA-N -1 0 197.194 0.316 10 0 ACAERM CCOC(=O)c1ncc([O-])cn1 95930213 167378665 /nfs/dbraw/zinc/37/86/65/167378665.db2.gz HXPCNJRSHKYNFO-UHFFFAOYSA-N -1 0 168.152 0.359 10 0 ACAERM CCOC(C)(OCC)C(=O)[O-] 14684536 167379052 /nfs/dbraw/zinc/37/90/52/167379052.db2.gz GZXUGANRHSLAKH-UHFFFAOYSA-N -1 0 162.185 0.860 10 0 ACAERM CCOC(F)(F)C(=O)[O-] 36878358 167380594 /nfs/dbraw/zinc/38/05/94/167380594.db2.gz YHUFERUXLDOTHD-UHFFFAOYSA-N -1 0 140.085 0.700 10 0 ACAERM CCOC(OCC)C(=O)[O-] 15262108 167381079 /nfs/dbraw/zinc/38/10/79/167381079.db2.gz WFVKIANRKSZMGB-UHFFFAOYSA-N -1 0 148.158 0.470 10 0 ACAERM CCOC/C=C/C(=O)[O-] 44198373 167381138 /nfs/dbraw/zinc/38/11/38/167381138.db2.gz WVCUQOWXIMBHCA-ONEGZZNKSA-N -1 0 130.143 0.664 10 0 ACAERM CCOC1=NCCN1C(=O)[O-] 39066718 167381314 /nfs/dbraw/zinc/38/13/14/167381314.db2.gz WCAKZIIEJJOSNL-UHFFFAOYSA-N -1 0 158.157 0.373 10 0 ACAERM CCOCCOC/C=C/C(=O)[O-] 51858572 167390866 /nfs/dbraw/zinc/39/08/66/167390866.db2.gz LNPJGEQCDAXFJX-ONEGZZNKSA-N -1 0 174.196 0.680 10 0 ACAERM CCOCCn1cc(C(=O)[O-])nn1 34973660 167393754 /nfs/dbraw/zinc/39/37/54/167393754.db2.gz LCTDPTRWGUTWPI-UHFFFAOYSA-N -1 0 185.183 0.013 10 0 ACAERM CCOC[C@H]1C[C@@H]1C(=O)[O-] 169327251 167396157 /nfs/dbraw/zinc/39/61/57/167396157.db2.gz MBHLBILFZPOJPZ-RITPCOANSA-N -1 0 144.170 0.744 10 0 ACAERM CCOCc1nc(C(=O)[O-])co1 51075404 167398912 /nfs/dbraw/zinc/39/89/12/167398912.db2.gz JTYGVVUJVFXIAO-UHFFFAOYSA-N -1 0 171.152 0.909 10 0 ACAERM CCONc1nc[n-]c2ncnc1-2 35682004 167399032 /nfs/dbraw/zinc/39/90/32/167399032.db2.gz SOSNRENZYTXGAB-UHFFFAOYSA-N -1 0 179.183 0.716 10 0 ACAERM CCOCc1ocnc1C(=O)[O-] 43304657 167399525 /nfs/dbraw/zinc/39/95/25/167399525.db2.gz HIKPHFBTOKGBHQ-UHFFFAOYSA-N -1 0 171.152 0.909 10 0 ACAERM CCOCc1cc(=O)o[n-]1 71976650 167399650 /nfs/dbraw/zinc/39/96/50/167399650.db2.gz XSGNYWWSRCIEGK-UHFFFAOYSA-N -1 0 143.142 0.917 10 0 ACAERM CCO[C@@H](C)OCC(=O)[O-] 34412771 167402602 /nfs/dbraw/zinc/40/26/02/167402602.db2.gz LETZXJNAKVFQFC-RXMQYKEDSA-N -1 0 148.158 0.470 10 0 ACAERM CCOc1nc(N)ncc1C(=O)[O-] 39123248 167430159 /nfs/dbraw/zinc/43/01/59/167430159.db2.gz QDXQZJHFTJANMD-UHFFFAOYSA-N -1 0 183.167 0.156 10 0 ACAERM CCS(=O)(=O)[C@H](C(=O)[O-])C(C)C 35319908 167433983 /nfs/dbraw/zinc/43/39/83/167433983.db2.gz DAENICLCGHYMKZ-LURJTMIESA-N -1 0 194.252 0.530 10 0 ACAERM CCSC[C@@](C)(O)C(=O)[O-] 70713419 167435552 /nfs/dbraw/zinc/43/55/52/167435552.db2.gz SZRNKRSEQUNCAU-ZCFIWIBFSA-N -1 0 164.226 0.575 10 0 ACAERM CCSC[C@](C)(O)C(=O)[O-] 70713418 167435859 /nfs/dbraw/zinc/43/58/59/167435859.db2.gz SZRNKRSEQUNCAU-LURJTMIESA-N -1 0 164.226 0.575 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)C(C)=O 39135916 167445435 /nfs/dbraw/zinc/44/54/35/167445435.db2.gz KEALYGUYGRVYQL-LURJTMIESA-N -1 0 159.185 0.328 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)Cc1ncon1 44622033 167445507 /nfs/dbraw/zinc/44/55/07/167445507.db2.gz VRGQYYRAAWKAGC-LURJTMIESA-N -1 0 199.210 0.365 10 0 ACAERM CC[C@@H](C(=O)[O-])S(=O)(=O)C(C)C 37684801 167446909 /nfs/dbraw/zinc/44/69/09/167446909.db2.gz ZLSAICNOYUQDGF-LURJTMIESA-N -1 0 194.252 0.673 10 0 ACAERM CC[C@@H](C(=O)[O-])n1cnnc1 51332609 167447536 /nfs/dbraw/zinc/44/75/36/167447536.db2.gz OOGQKYYVUCEPLL-YFKPBYRVSA-N -1 0 155.157 0.314 10 0 ACAERM CC[C@@H](C(=O)[O-])[S@](=O)CCOC 40959202 167448265 /nfs/dbraw/zinc/44/82/65/167448265.db2.gz XBBXXTKQAOXKNH-QTTZVWFDSA-N -1 0 194.252 0.245 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)c1nccn1C 50605275 167448342 /nfs/dbraw/zinc/44/83/42/167448342.db2.gz RCCNWYAMDPAENE-ZETCQYMHSA-N -1 0 197.238 0.720 10 0 ACAERM CC[C@@H](C(=O)[O-])n1c[n+]([O-])c(C)c1C 11764834 167448454 /nfs/dbraw/zinc/44/84/54/167448454.db2.gz PZNMRVRJBPURTH-QMMMGPOBSA-N -1 0 198.222 0.774 10 0 ACAERM CC[C@@H](C)c1c([O-])[nH]c(=O)[nH]c1=O 1577342 167451568 /nfs/dbraw/zinc/45/15/68/167451568.db2.gz JIHUPMYFIGUZLS-SCSAIBSYSA-N -1 0 184.195 0.015 10 0 in-vitro ACAERM CC[C@@H](C)CN1C[C@@H](C(=O)[O-])CC1=O 54466134 167453531 /nfs/dbraw/zinc/45/35/31/167453531.db2.gz BYHZKZLAJJEKFZ-SFYZADRCSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@@H](C)N(C)C(=O)/C=C/C(=O)[O-] 37109638 167461286 /nfs/dbraw/zinc/46/12/86/167461286.db2.gz LRKINFBZERPKQK-WEWAHIQMSA-N -1 0 185.223 0.884 10 0 ACAERM COc1cncc(CC(=O)[O-])n1 134739006 343949227 /nfs/dbraw/zinc/94/92/27/343949227.db2.gz LXQGUGXHPAJHQD-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM CC[C@@H](C)N(C)C(=O)NCC(=O)[O-] 35321446 167462557 /nfs/dbraw/zinc/46/25/57/167462557.db2.gz AZYZLFVOWCYAPW-ZCFIWIBFSA-N -1 0 188.227 0.511 10 0 ACAERM CC[C@@H](C)N1C(=O)CC[C@@H]1C(=O)[O-] 5184973 167463440 /nfs/dbraw/zinc/46/34/40/167463440.db2.gz AZAFZSZKCMUKBI-RNFRBKRXSA-N -1 0 185.223 0.861 10 0 ACAERM CC[C@@H](C)N1C(=O)CC[C@H]1C(=O)[O-] 5184964 167464902 /nfs/dbraw/zinc/46/49/02/167464902.db2.gz AZAFZSZKCMUKBI-RQJHMYQMSA-N -1 0 185.223 0.861 10 0 ACAERM CC[C@@H](C)NC(=O)CC(=O)[O-] 20205162 167468508 /nfs/dbraw/zinc/46/85/08/167468508.db2.gz BFVWQSUYQAAIPK-RXMQYKEDSA-N -1 0 159.185 0.376 10 0 ACAERM CC[C@@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-] 20217369 167481833 /nfs/dbraw/zinc/48/18/33/167481833.db2.gz RGRNLILYGPVLEO-RITPCOANSA-N -1 0 194.252 0.673 10 0 ACAERM CC[C@@H](C)[C@@H](NC(=O)NC)C(=O)[O-] 40530228 167487906 /nfs/dbraw/zinc/48/79/06/167487906.db2.gz QCPFMIOTWDFHKK-PHDIDXHHSA-N -1 0 188.227 0.415 10 0 ACAERM CC[C@@H](C)[C@H](C(N)=O)C(=O)[O-] 39135449 167489548 /nfs/dbraw/zinc/48/95/48/167489548.db2.gz SCLDPSHCFIMQPE-RFZPGFLSSA-N -1 0 159.185 0.219 10 0 ACAERM CC[C@@H](C)n1nc(C(=O)[O-])ccc1=O 40930743 167498732 /nfs/dbraw/zinc/49/87/32/167498732.db2.gz DKHJOTBVAFRZLP-ZCFIWIBFSA-N -1 0 196.206 0.913 10 0 ACAERM CC[C@@H](CO)CC(=O)[O-] 27998465 167514141 /nfs/dbraw/zinc/51/41/41/167514141.db2.gz LWORUNAJLBJFRG-RXMQYKEDSA-N -1 0 132.159 0.480 10 0 ACAERM CC[C@@H](O)C(C)(C)C(=O)[O-] 39248338 167533682 /nfs/dbraw/zinc/53/36/82/167533682.db2.gz DDUKNAMAZYSXNR-RXMQYKEDSA-N -1 0 146.186 0.868 10 0 ACAERM CC[C@@H](O)Cn1nnc(C(=O)[O-])c1C 50215143 167537425 /nfs/dbraw/zinc/53/74/25/167537425.db2.gz VGCOKESOXGKUHL-ZCFIWIBFSA-N -1 0 199.210 0.056 10 0 ACAERM CC[C@@H](O)[C@@H](C)CC(=O)[O-] 43369625 167537527 /nfs/dbraw/zinc/53/75/27/167537527.db2.gz LRKNMEKWQUMQQP-NTSWFWBYSA-N -1 0 146.186 0.868 10 0 ACAERM CC[C@@H]1C=C[C@H](C(=O)[O-])O1 75528519 167545707 /nfs/dbraw/zinc/54/57/07/167545707.db2.gz LLUILWFMNULSAD-PHDIDXHHSA-N -1 0 142.154 0.805 10 0 ACAERM CC[C@@H]1CCCN1C(=O)CC(=O)[O-] 50914025 167548871 /nfs/dbraw/zinc/54/88/71/167548871.db2.gz FZYGDCIPMHSSJI-SSDOTTSWSA-N -1 0 185.223 0.862 10 0 ACAERM CC[C@@H]1CN(CC(=O)[O-])C(=O)N1C 77272680 167557455 /nfs/dbraw/zinc/55/74/55/167557455.db2.gz XGSISGVPTQOSJD-ZCFIWIBFSA-N -1 0 186.211 0.217 10 0 ACAERM CC[C@@H]1CN(C)C(=O)C[C@@H]1CC(=O)[O-] 75601244 167557945 /nfs/dbraw/zinc/55/79/45/167557945.db2.gz KCCXJIYBYSVVNF-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@@H]1CNC(=O)C[C@@H]1CC(=O)[O-] 3646539 167561364 /nfs/dbraw/zinc/56/13/64/167561364.db2.gz YFMVBEJQEREOPI-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@@H]1OC(=O)[N-]C1=O 135993380 167569346 /nfs/dbraw/zinc/56/93/46/167569346.db2.gz KDKPWVNOVWYVHU-VKHMYHEASA-N -1 0 129.115 0.031 10 0 ACAERM CC[C@@H]1OC(=O)C=C1[O-] 2044283 167571196 /nfs/dbraw/zinc/57/11/96/167571196.db2.gz DZMHRWJWFDJBHD-YFKPBYRVSA-N -1 0 128.127 0.281 10 0 ACAERM CC[C@@](C)(C(=O)[O-])N1CCOC1=O 41907460 167572587 /nfs/dbraw/zinc/57/25/87/167572587.db2.gz YCWBCCHHVZULQY-QMMMGPOBSA-N -1 0 187.195 0.692 10 0 ACAERM CC[C@@H]1[C@H](OC)[C@@H]1C(=O)[O-] 32227933 167573004 /nfs/dbraw/zinc/57/30/04/167573004.db2.gz PEJNVLSPSRHOAR-JKUQZMGJSA-N -1 0 144.170 0.742 10 0 ACAERM CC[C@@H]1O[C@@H]1CC(=O)[O-] 34498149 167573131 /nfs/dbraw/zinc/57/31/31/167573131.db2.gz YSFYXWPJNHBADG-CRCLSJGQSA-N -1 0 130.143 0.639 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCCNC1=O 20441401 167581731 /nfs/dbraw/zinc/58/17/31/167581731.db2.gz NZAMLHOBSXEVNZ-MRVPVSSYSA-N -1 0 171.196 0.377 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCCCC(=O)N1 169676379 167582762 /nfs/dbraw/zinc/58/27/62/167582762.db2.gz HIHUETAKUYLJFA-VIFPVBQESA-N -1 0 185.223 0.910 10 0 ACAERM CC[C@@]1(C)[C@H](C(=O)[O-])C(=O)N1C 104842627 167583500 /nfs/dbraw/zinc/58/35/00/167583500.db2.gz QMUKRPZPLWGMAL-XNCJUZBTSA-N -1 0 171.196 0.328 10 0 ACAERM CC[C@@]1(C)OC[C@H](C(=O)[O-])O1 39066882 167584381 /nfs/dbraw/zinc/58/43/81/167584381.db2.gz UVURHMAYUZWTJM-VDTYLAMSSA-N -1 0 160.169 0.613 10 0 ACAERM CC[C@H](C(=O)[O-])N1C(=O)CCCC1=O 35410875 167590140 /nfs/dbraw/zinc/59/01/40/167590140.db2.gz ZKXLSUCCZCJEKM-ZCFIWIBFSA-N -1 0 199.206 0.389 10 0 ACAERM CC[C@H](C(=O)[O-])N1C(=O)C=C(C)C1=O 35410871 167590189 /nfs/dbraw/zinc/59/01/89/167590189.db2.gz LQXICQTXHHJMKL-ZCFIWIBFSA-N -1 0 197.190 0.165 10 0 ACAERM CC[C@H](C(=O)[O-])N1CCOC1=O 35411569 167590215 /nfs/dbraw/zinc/59/02/15/167590215.db2.gz YAKCUZQWYNJLDB-RXMQYKEDSA-N -1 0 173.168 0.302 10 0 ACAERM CC[C@H](C(=O)[O-])[S@@](C)=O 40960437 167590377 /nfs/dbraw/zinc/59/03/77/167590377.db2.gz RDVCMWVJFCGIBP-MOFOKWOHSA-N -1 0 150.199 0.228 10 0 ACAERM CC[C@H](C(=O)[O-])N1CCCNC1=O 43323396 167590758 /nfs/dbraw/zinc/59/07/58/167590758.db2.gz XEVGWNCTSAHNCM-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM CC[C@H](C(=O)[O-])[S@](=O)CC 40957603 167590842 /nfs/dbraw/zinc/59/08/42/167590842.db2.gz WRZKDHRLDPKARN-FWOIEVBISA-N -1 0 164.226 0.618 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)Cc1ncon1 44622036 167591460 /nfs/dbraw/zinc/59/14/60/167591460.db2.gz VRGQYYRAAWKAGC-ZCFIWIBFSA-N -1 0 199.210 0.365 10 0 ACAERM CC[C@H](C(=O)[O-])n1cnnc1 51332610 167592008 /nfs/dbraw/zinc/59/20/08/167592008.db2.gz OOGQKYYVUCEPLL-RXMQYKEDSA-N -1 0 155.157 0.314 10 0 ACAERM CC[C@H](C(=O)[O-])n1nc(C)nc1C 41042360 167592233 /nfs/dbraw/zinc/59/22/33/167592233.db2.gz BTDLHPTYDXAWNC-SSDOTTSWSA-N -1 0 183.211 0.931 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@]1(O)CCSC1 52260257 167592253 /nfs/dbraw/zinc/59/22/53/167592253.db2.gz DCKVHAPQJKHQHW-HTRCEHHLSA-N -1 0 190.264 0.965 10 0 ACAERM CC[C@H](C(=O)[O-])N1C(=O)C[C@@H](C)C1=O 103378679 167592334 /nfs/dbraw/zinc/59/23/34/167592334.db2.gz DLORPKLOXFCXSZ-PHDIDXHHSA-N -1 0 199.206 0.245 10 0 ACAERM CC[C@H](C)N(C)C(=O)NCC(=O)[O-] 35321447 167605302 /nfs/dbraw/zinc/60/53/02/167605302.db2.gz AZYZLFVOWCYAPW-LURJTMIESA-N -1 0 188.227 0.511 10 0 ACAERM CC[C@H](C)N(CC)C(=O)C(=O)[O-] 35320700 167607272 /nfs/dbraw/zinc/60/72/72/167607272.db2.gz DRCLWIFPKZSOQC-LURJTMIESA-N -1 0 173.212 0.718 10 0 ACAERM CC[C@H](C)N(CC(=O)[O-])C(=O)NC 40530376 167607791 /nfs/dbraw/zinc/60/77/91/167607791.db2.gz KYNKKRBDCTXHBF-LURJTMIESA-N -1 0 188.227 0.511 10 0 ACAERM CC[C@H](C)N1N=C(C(=O)[O-])CCC1=O 40930712 167610217 /nfs/dbraw/zinc/61/02/17/167610217.db2.gz OGQTZSVJVHIGAU-LURJTMIESA-N -1 0 198.222 0.848 10 0 ACAERM CC[C@H](C)NC(=O)N[C@H](C)C(=O)[O-] 40528447 167613280 /nfs/dbraw/zinc/61/32/80/167613280.db2.gz STNVTVWJIFHMJK-NTSWFWBYSA-N -1 0 188.227 0.557 10 0 ACAERM CC[C@H](C)S(=O)(=O)[C@H](C)C(=O)[O-] 20217372 167623504 /nfs/dbraw/zinc/62/35/04/167623504.db2.gz RGRNLILYGPVLEO-NTSWFWBYSA-N -1 0 194.252 0.673 10 0 ACAERM CC[C@H](C)n1c(C(=O)[O-])c[nH]c1=O 82529830 167636644 /nfs/dbraw/zinc/63/66/44/167636644.db2.gz GIZAOFWGNRGWLL-YFKPBYRVSA-N -1 0 184.195 0.846 10 0 ACAERM CC[C@H](C)n1nn[n-]c1=S 20587734 167637367 /nfs/dbraw/zinc/63/73/67/167637367.db2.gz UTMVCDUWAXOOBD-BYPYZUCNSA-N -1 0 158.230 0.933 10 0 ACAERM CC[C@H](CC(=O)[O-])[C@@H](C)O 82408961 167638303 /nfs/dbraw/zinc/63/83/03/167638303.db2.gz IWLAQAIFGUISOF-PHDIDXHHSA-N -1 0 146.186 0.868 10 0 ACAERM CC[C@H](COC)C(=O)[O-] 39238368 167647455 /nfs/dbraw/zinc/64/74/55/167647455.db2.gz WFZMSGKKLBCPRL-RXMQYKEDSA-N -1 0 132.159 0.744 10 0 ACAERM C=CC(=O)N[C@H]1CCC[C@]1(C)C(=O)[O-] 134904752 343950663 /nfs/dbraw/zinc/95/06/63/343950663.db2.gz UVHPJJVPELSMCV-XVKPBYJWSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[C@@H]1NC=O 134905364 343950827 /nfs/dbraw/zinc/95/08/27/343950827.db2.gz RKWKVDBIMZWRJU-XPUUQOCRSA-N -1 0 171.196 0.376 10 0 ACAERM CC[C@H](NCl)C(=O)[O-] 31393682 167666192 /nfs/dbraw/zinc/66/61/92/167666192.db2.gz AZWATAMGZFKYHZ-VKHMYHEASA-N -1 0 137.566 0.593 10 0 ACAERM CC[C@H](O)Cn1nnc(C(=O)[O-])c1C 50215142 167670244 /nfs/dbraw/zinc/67/02/44/167670244.db2.gz VGCOKESOXGKUHL-LURJTMIESA-N -1 0 199.210 0.056 10 0 ACAERM CC[C@H](SCCC(=O)[O-])C(N)=O 61675596 167673600 /nfs/dbraw/zinc/67/36/00/167673600.db2.gz QERHTULYJBRBLS-YFKPBYRVSA-N -1 0 191.252 0.458 10 0 ACAERM CC[C@H]1C=C[C@@H](C(=O)[O-])O1 75528527 167675100 /nfs/dbraw/zinc/67/51/00/167675100.db2.gz LLUILWFMNULSAD-WDSKDSINSA-N -1 0 142.154 0.805 10 0 ACAERM CC[C@H]1CN(C)C(=O)C[C@@H]1CC(=O)[O-] 75601247 167689597 /nfs/dbraw/zinc/68/95/97/167689597.db2.gz KCCXJIYBYSVVNF-JGVFFNPUSA-N -1 0 199.250 0.966 10 0 ACAERM CC[C@H]1CNC(=O)C[C@@H]1CC(=O)[O-] 3646538 167690517 /nfs/dbraw/zinc/69/05/17/167690517.db2.gz YFMVBEJQEREOPI-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@H]1CN(CC(=O)[O-])C(=O)N1C 77272685 167691899 /nfs/dbraw/zinc/69/18/99/167691899.db2.gz XGSISGVPTQOSJD-LURJTMIESA-N -1 0 186.211 0.217 10 0 ACAERM CC[C@H]1OC(=O)C[C@H]1C(=O)[O-] 75543358 167699308 /nfs/dbraw/zinc/69/93/08/167699308.db2.gz JMOPVAWLVWWMPB-RFZPGFLSSA-N -1 0 158.153 0.413 10 0 ACAERM CC[C@H]1[C@H](C(=O)[O-])[C@@H]1OC 76576490 167702620 /nfs/dbraw/zinc/70/26/20/167702620.db2.gz PEJNVLSPSRHOAR-HCWXCVPCSA-N -1 0 144.170 0.742 10 0 ACAERM CC[C@](C)(C(=O)[O-])C(=O)OC 75544352 167703977 /nfs/dbraw/zinc/70/39/77/167703977.db2.gz XJEIUWHPDAPBFX-SSDOTTSWSA-N -1 0 160.169 0.660 10 0 ACAERM CC[C@]1(C(=O)[O-])CCN(C)C1=O 77264308 167707190 /nfs/dbraw/zinc/70/71/90/167707190.db2.gz VRISDAQVCHFOHK-QMMMGPOBSA-N -1 0 171.196 0.330 10 0 ACAERM CC[C@]1(C(=O)[O-])CCC(=O)NC1 77264273 167708116 /nfs/dbraw/zinc/70/81/16/167708116.db2.gz LSROGWRQZHLPMI-QMMMGPOBSA-N -1 0 171.196 0.377 10 0 ACAERM CC[C@]1(C)[C@@H](C(=O)[O-])C(=O)N1C 104842631 167710631 /nfs/dbraw/zinc/71/06/31/167710631.db2.gz QMUKRPZPLWGMAL-SVGQVSJJSA-N -1 0 171.196 0.328 10 0 ACAERM CCc1c(C)ncnc1OCC(=O)[O-] 45950362 167720035 /nfs/dbraw/zinc/72/00/35/167720035.db2.gz UOKSACUCTIAWIW-UHFFFAOYSA-N -1 0 196.206 0.811 10 0 ACAERM CCc1cc(=O)c(C(=O)[O-])c[nH]1 77262240 167721990 /nfs/dbraw/zinc/72/19/90/167721990.db2.gz JXFYCMDSTUDUCI-UHFFFAOYSA-N -1 0 167.164 0.636 10 0 ACAERM CCc1cc(=O)c(C(=O)[O-])cn1C 77268737 167723179 /nfs/dbraw/zinc/72/31/79/167723179.db2.gz BSKHIBQSUMMOTQ-UHFFFAOYSA-N -1 0 181.191 0.646 10 0 ACAERM CCc1cc(OCCC(=O)[O-])ncn1 45950532 167731139 /nfs/dbraw/zinc/73/11/39/167731139.db2.gz VERBTXOMZWDIMG-UHFFFAOYSA-N -1 0 196.206 0.893 10 0 ACAERM CCc1ccc(C(=O)[O-])n(C)c1=O 75570482 167731636 /nfs/dbraw/zinc/73/16/36/167731636.db2.gz AUQZOHFAPVNKRN-UHFFFAOYSA-N -1 0 181.191 0.646 10 0 ACAERM CCc1ccc(C(=O)[O-])c(N)[n+]1[O-] 103252591 167732244 /nfs/dbraw/zinc/73/22/44/167732244.db2.gz SFZATEKUJNOIEN-UHFFFAOYSA-N -1 0 182.179 0.163 10 0 ACAERM CCc1ccc([C@@H](N)C(=O)[O-])o1 32149893 167740844 /nfs/dbraw/zinc/74/08/44/167740844.db2.gz KXEQCDZPCUCGCW-SSDOTTSWSA-N -1 0 169.180 0.926 10 0 ACAERM CCc1ccncc1S(=O)(=O)[O-] 71255869 167754624 /nfs/dbraw/zinc/75/46/24/167754624.db2.gz JNVHTQRLZFICEW-UHFFFAOYSA-N -1 0 187.220 0.891 10 0 ACAERM CCc1cncc(S(=O)(=O)[O-])c1 71255870 167757706 /nfs/dbraw/zinc/75/77/06/167757706.db2.gz ZVNOURKHCLTAJZ-UHFFFAOYSA-N -1 0 187.220 0.891 10 0 ACAERM CCc1nc(C)[nH]c(=O)c1C(=O)[O-] 77269382 167765100 /nfs/dbraw/zinc/76/51/00/167765100.db2.gz SHSJYYWXKRCRGS-UHFFFAOYSA-N -1 0 182.179 0.339 10 0 ACAERM CCc1nc(C(=O)[O-])cc(N(C)C)n1 71506980 167765312 /nfs/dbraw/zinc/76/53/12/167765312.db2.gz JKNNZJDJNOIXOR-UHFFFAOYSA-N -1 0 195.222 0.803 10 0 ACAERM CCC1NC(=CC(=O)[O-])C(=O)O1 77264235 167768545 /nfs/dbraw/zinc/76/85/45/167768545.db2.gz FYOCTCNMBJLFQM-UHFFFAOYSA-N -1 0 171.152 0.570 10 0 ACAERM CCc1nc([C@H]2C[C@H]2C(=O)[O-])n(C)n1 54697224 167772500 /nfs/dbraw/zinc/77/25/00/167772500.db2.gz ZFAQWDONUXSQJL-NTSWFWBYSA-N -1 0 195.222 0.566 10 0 ACAERM CCc1nc([C@@H]2C[C@H]2C(=O)[O-])n(C)n1 54697222 167775038 /nfs/dbraw/zinc/77/50/38/167775038.db2.gz ZFAQWDONUXSQJL-PHDIDXHHSA-N -1 0 195.222 0.566 10 0 ACAERM CCc1ncc(CC(=O)[O-])nc1C 82396688 167777347 /nfs/dbraw/zinc/77/73/47/167777347.db2.gz JRSUDLCFTOMMCK-UHFFFAOYSA-N -1 0 180.207 0.975 10 0 ACAERM CCc1nc2n(n1)C[C@@H](C(=O)[O-])CC2 82751039 167777507 /nfs/dbraw/zinc/77/75/07/167777507.db2.gz KDCIHZVALWMGPW-LURJTMIESA-N -1 0 195.222 0.488 10 0 ACAERM CCc1ncc(C(=O)[O-])c(OC)n1 75575857 167777561 /nfs/dbraw/zinc/77/75/61/167777561.db2.gz DWLNIZWGUCKGOF-UHFFFAOYSA-N -1 0 182.179 0.746 10 0 ACAERM CCc1nnc(NCC(=O)[O-])s1 8089329 167785534 /nfs/dbraw/zinc/78/55/34/167785534.db2.gz LRJAVSYPAAQCNM-UHFFFAOYSA-N -1 0 187.224 0.597 10 0 ACAERM CCc1nn2cccnc2c1C(=O)[O-] 71470770 167785908 /nfs/dbraw/zinc/78/59/08/167785908.db2.gz SUEMNAMDLWHEAN-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM CCc1nnc2n1[C@@H](C(=O)[O-])CC2 57354422 167786175 /nfs/dbraw/zinc/78/61/75/167786175.db2.gz JMAGEPSRMIHOHR-RXMQYKEDSA-N -1 0 181.195 0.412 10 0 ACAERM CCc1o[n-]c(=O)c1C 205114006 167790951 /nfs/dbraw/zinc/79/09/51/167790951.db2.gz QHXPWCXIEAGWMA-UHFFFAOYSA-N -1 0 127.143 0.839 10 0 ACAERM CCc1nc(=O)s[n-]1 62715249 167791232 /nfs/dbraw/zinc/79/12/32/167791232.db2.gz XFNCIUSUSNFNAT-UHFFFAOYSA-N -1 0 130.172 0.806 10 0 ACAERM CCn1c(C(=O)[O-])nnc1N(C)C 20273751 167794109 /nfs/dbraw/zinc/79/41/09/167794109.db2.gz UZVBGULCIZRMDG-UHFFFAOYSA-N -1 0 184.199 0.062 10 0 ACAERM CCc1snnc1C(=O)[O-] 75423128 167795718 /nfs/dbraw/zinc/79/57/18/167795718.db2.gz QERHKKNIPDFKIX-UHFFFAOYSA-N -1 0 158.182 0.799 10 0 ACAERM CCn1c(C)c(C(=O)[O-])sc1=O 33503321 167795936 /nfs/dbraw/zinc/79/59/36/167795936.db2.gz GYTZEKLKPKXQLX-UHFFFAOYSA-N -1 0 187.220 0.936 10 0 ACAERM CCn1cc(-n2nn[n-]c2=S)cn1 35781892 167796146 /nfs/dbraw/zinc/79/61/46/167796146.db2.gz QBVYGAGNLNWYFN-UHFFFAOYSA-N -1 0 196.239 0.167 10 0 ACAERM CCn1cc(CC(=O)[O-])c(C)n1 44375250 167801489 /nfs/dbraw/zinc/80/14/89/167801489.db2.gz NAPIDGLADKZGFF-UHFFFAOYSA-N -1 0 168.196 0.839 10 0 ACAERM CCn1ccnc1[C@@H](O)C(=O)[O-] 76163563 167806864 /nfs/dbraw/zinc/80/68/64/167806864.db2.gz HRSMCMNTHUNIRT-RXMQYKEDSA-N -1 0 170.168 0.021 10 0 ACAERM CCn1cnnc1CCC(=O)[O-] 54497828 167807175 /nfs/dbraw/zinc/80/71/75/167807175.db2.gz QZZSDANGNKMHBA-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM CCn1ccnc1[C@@](C)(O)C(=O)[O-] 75867006 167808278 /nfs/dbraw/zinc/80/82/78/167808278.db2.gz KYJSNAUATADONB-MRVPVSSYSA-N -1 0 184.195 0.195 10 0 ACAERM CCn1ncc(COCC(=O)[O-])c1C 2537908 167809796 /nfs/dbraw/zinc/80/97/96/167809796.db2.gz OLBGCQINPOBQIO-UHFFFAOYSA-N -1 0 198.222 0.813 10 0 ACAERM CCn1ncnc1[C@H]1C[C@@H]1C(=O)[O-] 54499111 167810386 /nfs/dbraw/zinc/81/03/86/167810386.db2.gz MIQACASNXRZCSC-WDSKDSINSA-N -1 0 181.195 0.486 10 0 ACAERM CCn1ncnc1[C@@H]1C[C@H]1C(=O)[O-] 54499114 167810688 /nfs/dbraw/zinc/81/06/88/167810688.db2.gz MIQACASNXRZCSC-PHDIDXHHSA-N -1 0 181.195 0.486 10 0 ACAERM CCn1ncnc1[C@H]1C[C@H]1C(=O)[O-] 54499116 167811842 /nfs/dbraw/zinc/81/18/42/167811842.db2.gz MIQACASNXRZCSC-NTSWFWBYSA-N -1 0 181.195 0.486 10 0 ACAERM CN(C(=O)CC(=O)[O-])C1CCCC1 50916341 167812689 /nfs/dbraw/zinc/81/26/89/167812689.db2.gz USOVKIGIOZZKPZ-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM CN(C)Cc1c([O-])ccc[n+]1[O-] 39082530 167846556 /nfs/dbraw/zinc/84/65/56/167846556.db2.gz IOOZHKUKHBFJPN-UHFFFAOYSA-N -1 0 168.196 0.087 10 0 ACAERM CN(C)c1ccc([C@@H](O)C(=O)[O-])cc1 5328669 167856651 /nfs/dbraw/zinc/85/66/51/167856651.db2.gz ZSRNOKVFENPWAZ-SECBINFHSA-N -1 0 195.218 0.871 10 0 ACAERM CN(CC(=O)[O-])C(=O)NC(C)(C)C 20256348 167865254 /nfs/dbraw/zinc/86/52/54/167865254.db2.gz QCRUOIBJWULSSA-UHFFFAOYSA-N -1 0 188.227 0.511 10 0 ACAERM CN(CC(=O)[O-])C(=O)NC1CCC1 52212944 167865825 /nfs/dbraw/zinc/86/58/25/167865825.db2.gz GZNIOJDCQPPIKY-UHFFFAOYSA-N -1 0 186.211 0.265 10 0 ACAERM CN(CC(=O)[O-])c1ccc(N)cc1F 51040276 167865970 /nfs/dbraw/zinc/86/59/70/167865970.db2.gz GHNSKYRXDPCGGQ-UHFFFAOYSA-N -1 0 198.197 0.929 10 0 ACAERM CN(CC(=O)[O-])c1cc(N)cc(F)c1 51040308 167866535 /nfs/dbraw/zinc/86/65/35/167866535.db2.gz PIRORTDHFBQCMV-UHFFFAOYSA-N -1 0 198.197 0.929 10 0 ACAERM CN1CCc2cnc(C(=O)[O-])nc21 82397358 167936780 /nfs/dbraw/zinc/93/67/80/167936780.db2.gz GBIITJDDIJXKAW-UHFFFAOYSA-N -1 0 179.179 0.167 10 0 ACAERM CN1CCc2cnc(CC(=O)[O-])nc21 82388367 167937413 /nfs/dbraw/zinc/93/74/13/167937413.db2.gz AWJGJWVRPMPMCT-UHFFFAOYSA-N -1 0 193.206 0.096 10 0 ACAERM CN1CC(C(=O)[O-])=C(C(F)F)N1 90557442 167940094 /nfs/dbraw/zinc/94/00/94/167940094.db2.gz NDICMMBJDYLDIM-GSVOUGTGSA-N -1 0 178.138 0.254 10 0 ACAERM CN1CC(C(=O)[O-])=C(C(F)F)N1 90557441 167941611 /nfs/dbraw/zinc/94/16/11/167941611.db2.gz NDICMMBJDYLDIM-VKHMYHEASA-N -1 0 178.138 0.254 10 0 ACAERM CN1CC(C(=O)[O-])=C(C(F)(F)F)N1 75895908 167942652 /nfs/dbraw/zinc/94/26/52/167942652.db2.gz OLGFSJNAQBBUGN-VKHMYHEASA-N -1 0 196.128 0.551 10 0 ACAERM CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1 95627263 167949242 /nfs/dbraw/zinc/94/92/42/167949242.db2.gz AEAZWROPFXBRJP-UHFFFAOYSA-N -1 0 197.234 0.623 10 0 ACAERM CNC(=O)C(C)(C)CC(=O)[O-] 77261227 167949430 /nfs/dbraw/zinc/94/94/30/167949430.db2.gz CBVYXERESXVDCW-UHFFFAOYSA-N -1 0 159.185 0.233 10 0 ACAERM CNC(=O)CNc1ccc(C(=O)[O-])o1 50908427 167958157 /nfs/dbraw/zinc/95/81/57/167958157.db2.gz STLVVAAWDBCMEX-UHFFFAOYSA-N -1 0 198.178 0.136 10 0 ACAERM CNC(=O)C[C@@](C)(C(=O)[O-])C(C)C 35721142 167959067 /nfs/dbraw/zinc/95/90/67/167959067.db2.gz SPSNDICLPSYTQN-SECBINFHSA-N -1 0 187.239 0.869 10 0 ACAERM CNC(=O)N(C)C(C)(C)C(=O)[O-] 61172484 167961209 /nfs/dbraw/zinc/96/12/09/167961209.db2.gz BVWJZXVDHUQAAW-UHFFFAOYSA-N -1 0 174.200 0.121 10 0 ACAERM CNC(=O)N(CC(=O)[O-])CC1CC1 36884836 167961215 /nfs/dbraw/zinc/96/12/15/167961215.db2.gz YILDLENLNARJCM-UHFFFAOYSA-N -1 0 186.211 0.122 10 0 ACAERM CNC(=O)N1CCCC[C@H]1C(=O)[O-] 40530221 167962455 /nfs/dbraw/zinc/96/24/55/167962455.db2.gz JNLDWLDFNUZMQY-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM CNC(=O)N[C@@H](CC(C)C)C(=O)[O-] 22165533 167964554 /nfs/dbraw/zinc/96/45/54/167964554.db2.gz SHTMNHNQSYVSLV-LURJTMIESA-N -1 0 188.227 0.415 10 0 ACAERM CNC(=O)N[C@](C)(C(=O)[O-])C1CC1 19260066 167966230 /nfs/dbraw/zinc/96/62/30/167966230.db2.gz JYMJVESUNYJMGZ-QMMMGPOBSA-N -1 0 186.211 0.169 10 0 ACAERM CNC(=O)c1cc(C(=O)[O-])ccc1O 95712099 167973371 /nfs/dbraw/zinc/97/33/71/167973371.db2.gz QKZHWZODTGVCSK-UHFFFAOYSA-N -1 0 195.174 0.450 10 0 ACAERM CNC(=O)c1ccc(O)c(C(=O)[O-])c1 95712369 167975554 /nfs/dbraw/zinc/97/55/54/167975554.db2.gz OSLPYZUMOHEYQB-UHFFFAOYSA-N -1 0 195.174 0.450 10 0 ACAERM CNC(=O)c1ccc(F)c(C(=O)[O-])c1 75852483 167975557 /nfs/dbraw/zinc/97/55/57/167975557.db2.gz KVCGEEVSSXYLGA-UHFFFAOYSA-N -1 0 197.165 0.884 10 0 ACAERM CNCc1nc(C(=O)[O-])co1 71495582 168024198 /nfs/dbraw/zinc/02/41/98/168024198.db2.gz GEYRTTHYCKUVLL-UHFFFAOYSA-N -1 0 156.141 0.092 10 0 ACAERM CN=NC(N)[N-]c1nc(C)cc(C)n1 5725038 168027011 /nfs/dbraw/zinc/02/70/11/168027011.db2.gz ABZHVCAVWKAQDF-UHFFFAOYSA-N -1 0 194.242 0.164 10 0 ACAERM C[NH2+][C@@H](C(=O)[O-])c1c(C)o[n-]c1=O 13738677 168028698 /nfs/dbraw/zinc/02/86/98/168028698.db2.gz LWRZENUXXSTRBD-RXMQYKEDSA-N -1 0 186.167 0.034 10 0 ACAERM CN[C@@H](C(=O)[O-])c1ncc(C)s1 76171951 168029673 /nfs/dbraw/zinc/02/96/73/168029673.db2.gz KIDZINCUEVMWSY-RXMQYKEDSA-N -1 0 186.236 0.797 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nccs1 76171553 168030523 /nfs/dbraw/zinc/03/05/23/168030523.db2.gz VGRTYIJFYDUKCA-SCSAIBSYSA-N -1 0 172.209 0.488 10 0 ACAERM CN[C@@H](C(=O)[O-])c1nc(C)cs1 76171941 168030992 /nfs/dbraw/zinc/03/09/92/168030992.db2.gz ZMAWSQUAJVNNOL-RXMQYKEDSA-N -1 0 186.236 0.797 10 0 ACAERM Nc1[nH][n-]c(=O)c1Br 134760169 343949254 /nfs/dbraw/zinc/94/92/54/343949254.db2.gz XXPYPDKNGSPVTJ-UHFFFAOYSA-N -1 0 177.989 0.048 10 0 ACAERM CC[C@@H](CC(=O)[O-])[C@@H](C)O 82408960 167502208 /nfs/dbraw/zinc/50/22/08/167502208.db2.gz IWLAQAIFGUISOF-RITPCOANSA-N -1 0 146.186 0.868 10 0 ACAERM CN[C@H](C(=O)[O-])c1ncc(C)s1 76171948 168046493 /nfs/dbraw/zinc/04/64/93/168046493.db2.gz KIDZINCUEVMWSY-YFKPBYRVSA-N -1 0 186.236 0.797 10 0 ACAERM C[NH2+][C@H](C(=O)[O-])c1c(C)o[n-]c1=O 13738678 168046760 /nfs/dbraw/zinc/04/67/60/168046760.db2.gz LWRZENUXXSTRBD-YFKPBYRVSA-N -1 0 186.167 0.034 10 0 ACAERM CN[C@H](C(=O)[O-])c1nccs1 76171550 168046939 /nfs/dbraw/zinc/04/69/39/168046939.db2.gz VGRTYIJFYDUKCA-BYPYZUCNSA-N -1 0 172.209 0.488 10 0 ACAERM CN[C@H](C(=O)[O-])c1nc(C)cs1 76171938 168047781 /nfs/dbraw/zinc/04/77/81/168047781.db2.gz ZMAWSQUAJVNNOL-YFKPBYRVSA-N -1 0 186.236 0.797 10 0 ACAERM CNc1cc(C(=O)[O-])nc(COC)n1 58049456 168062439 /nfs/dbraw/zinc/06/24/39/168062439.db2.gz CMAQOWOBNMHJGG-UHFFFAOYSA-N -1 0 197.194 0.363 10 0 ACAERM CNc1cc(C(=O)[O-])nc(C)n1 58049432 168063205 /nfs/dbraw/zinc/06/32/05/168063205.db2.gz HDOKOSOKDWRUEU-UHFFFAOYSA-N -1 0 167.168 0.525 10 0 ACAERM CNc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1 39084289 168063882 /nfs/dbraw/zinc/06/38/82/168063882.db2.gz PCDWMZCDMDKBCH-UHFFFAOYSA-N -1 0 196.162 0.520 10 0 ACAERM CNc1ccc(-c2n[nH]c(=O)[n-]2)cc1 82530333 168064949 /nfs/dbraw/zinc/06/49/49/168064949.db2.gz YNWFYVDARZHFJF-UHFFFAOYSA-N -1 0 190.206 0.807 10 0 ACAERM CNc1cccc(C(=O)[O-])[n+]1[O-] 39059265 168067263 /nfs/dbraw/zinc/06/72/63/168067263.db2.gz JVKQIRUNGFHLHN-UHFFFAOYSA-N -1 0 168.152 0.060 10 0 ACAERM CNc1cccc(-c2n[nH]c(=O)[n-]2)c1 82530335 168067620 /nfs/dbraw/zinc/06/76/20/168067620.db2.gz UJMZKQCAEZJRCP-UHFFFAOYSA-N -1 0 190.206 0.807 10 0 ACAERM CNc1ccccc1-c1n[nH]c(=O)[n-]1 42040521 168068868 /nfs/dbraw/zinc/06/88/68/168068868.db2.gz TUGBCJDRHHUDSD-UHFFFAOYSA-N -1 0 190.206 0.807 10 0 ACAERM CNc1nc(C)c(C)nc1C(=O)[O-] 39114288 168070239 /nfs/dbraw/zinc/07/02/39/168070239.db2.gz JMFHOPLPBLKLRS-UHFFFAOYSA-N -1 0 181.195 0.833 10 0 ACAERM CNc1nc(C)c(C(=O)[O-])c(C)n1 54836277 168070573 /nfs/dbraw/zinc/07/05/73/168070573.db2.gz RBHWPOVKRIUUIY-UHFFFAOYSA-N -1 0 181.195 0.833 10 0 ACAERM CNc1nc(CC(=O)[O-])cs1 40216698 168070705 /nfs/dbraw/zinc/07/07/05/168070705.db2.gz BGCUSCCYXNBOKJ-UHFFFAOYSA-N -1 0 172.209 0.812 10 0 ACAERM CNc1cncnc1C(=O)[O-] 20272750 168070867 /nfs/dbraw/zinc/07/08/67/168070867.db2.gz BNMKNHKZBSACET-UHFFFAOYSA-N -1 0 153.141 0.217 10 0 ACAERM CNc1nc(N)nc(=S)[n-]1 39095316 168071139 /nfs/dbraw/zinc/07/11/39/168071139.db2.gz WUEZFSUPXQTURV-UHFFFAOYSA-N -1 0 157.202 0.158 10 0 ACAERM CNc1nc(C)c(CC(=O)[O-])c(C)n1 40887679 168071294 /nfs/dbraw/zinc/07/12/94/168071294.db2.gz CXBGPSIINIOYQK-UHFFFAOYSA-N -1 0 195.222 0.762 10 0 ACAERM CNc1nc2[nH]c(=O)cc([O-])c2s1 100732947 168071799 /nfs/dbraw/zinc/07/17/99/168071799.db2.gz WYGFDIKAPSLOOI-UHFFFAOYSA-N -1 0 197.219 0.710 10 0 ACAERM CNc1ncc(C(=O)[O-])c(OC)n1 39122422 168071993 /nfs/dbraw/zinc/07/19/93/168071993.db2.gz GBZGSTOPGHXQPL-UHFFFAOYSA-N -1 0 183.167 0.225 10 0 ACAERM CNc1ncc(CCC(=O)[O-])cn1 20442395 168071997 /nfs/dbraw/zinc/07/19/97/168071997.db2.gz XRQQMPFKIUVYPX-UHFFFAOYSA-N -1 0 181.195 0.536 10 0 ACAERM CNc1ncc(N)cc1C(=O)[O-] 82529056 168072115 /nfs/dbraw/zinc/07/21/15/168072115.db2.gz DHRNXEUYRPSJBG-UHFFFAOYSA-N -1 0 167.168 0.404 10 0 ACAERM CNc1ncc(Cl)c(C(=O)[O-])n1 38541093 168072181 /nfs/dbraw/zinc/07/21/81/168072181.db2.gz GBMDALFTKNEECY-UHFFFAOYSA-N -1 0 187.586 0.870 10 0 ACAERM CNc1nc2[n-]cnc(=O)c2s1 21949448 168072282 /nfs/dbraw/zinc/07/22/82/168072282.db2.gz IKAIRBOWWSRCTP-UHFFFAOYSA-N -1 0 182.208 0.421 10 0 ACAERM CNc1ncn(C)c1C(=O)[O-] 39185026 168073107 /nfs/dbraw/zinc/07/31/07/168073107.db2.gz LHUDROOWEDCBKS-UHFFFAOYSA-N -1 0 155.157 0.160 10 0 ACAERM CNn1cnc2cc(C(=O)[O-])ccc21 75580075 168073171 /nfs/dbraw/zinc/07/31/71/168073171.db2.gz QYQDGEHUPRZMCW-UHFFFAOYSA-N -1 0 191.190 0.908 10 0 ACAERM CNc1nnc(CCC(=O)[O-])s1 82529992 168073927 /nfs/dbraw/zinc/07/39/27/168073927.db2.gz HTMBLVVIGKYXTJ-UHFFFAOYSA-N -1 0 187.224 0.597 10 0 ACAERM CNc1nccnc1C(=O)[O-] 39057671 168074014 /nfs/dbraw/zinc/07/40/14/168074014.db2.gz IBLOAFCONPAYDW-UHFFFAOYSA-N -1 0 153.141 0.217 10 0 ACAERM CNc1ncnc2c(C(=O)[O-])c[nH]c12 39083746 168074093 /nfs/dbraw/zinc/07/40/93/168074093.db2.gz YRFOGYSMRPOTSU-UHFFFAOYSA-N -1 0 192.178 0.698 10 0 ACAERM CO/C=C/C[C@H](OC)C(=O)[O-] 75544348 168074256 /nfs/dbraw/zinc/07/42/56/168074256.db2.gz LWAJESFTAZOILZ-QVQDZQDPSA-N -1 0 160.169 0.636 10 0 ACAERM CO/C=C(/C)C(=O)[O-] 5411870 168074352 /nfs/dbraw/zinc/07/43/52/168074352.db2.gz JQEBZBUGQPSANC-ARJAWSKDSA-N -1 0 116.116 0.621 10 0 ACAERM CNc1scnc1C(=O)[O-] 39134499 168074354 /nfs/dbraw/zinc/07/43/54/168074354.db2.gz OUHNPXGGKFWLTO-UHFFFAOYSA-N -1 0 158.182 0.883 10 0 ACAERM CO/C=C(\OC)C(=O)[O-] 34127964 168074391 /nfs/dbraw/zinc/07/43/91/168074391.db2.gz YAMYPUYJMPXJPH-ARJAWSKDSA-N -1 0 132.115 0.205 10 0 ACAERM CNc1nnc(C)c(C)c1C(=O)[O-] 54527152 168074450 /nfs/dbraw/zinc/07/44/50/168074450.db2.gz VPFQREOZTYVDGA-UHFFFAOYSA-N -1 0 181.195 0.833 10 0 ACAERM CNc1nnc(C(=O)[O-])s1 39140445 168074468 /nfs/dbraw/zinc/07/44/68/168074468.db2.gz RJDIQLVYJQQWQR-UHFFFAOYSA-N -1 0 159.170 0.278 10 0 ACAERM CO/C=C/C[C@@H](OC)C(=O)[O-] 75544349 168074526 /nfs/dbraw/zinc/07/45/26/168074526.db2.gz LWAJESFTAZOILZ-MXTDHUQFSA-N -1 0 160.169 0.636 10 0 ACAERM CO/C=C\[C@@H](C)C(=O)[O-] 75523766 168074920 /nfs/dbraw/zinc/07/49/20/168074920.db2.gz YOMWARBRMIVKAQ-CLBPYYFESA-N -1 0 130.143 0.867 10 0 ACAERM CO/C=C\[C@H](C)C(=O)[O-] 75523762 168075836 /nfs/dbraw/zinc/07/58/36/168075836.db2.gz YOMWARBRMIVKAQ-XUELKZDXSA-N -1 0 130.143 0.867 10 0 ACAERM COC(=O)/C=C(/C)C(=O)[O-] 13509192 168076182 /nfs/dbraw/zinc/07/61/82/168076182.db2.gz TXHMXVHHWXUAQZ-ARJAWSKDSA-N -1 0 144.126 0.190 10 0 ACAERM COC(=O)/C=C(\C)C(=O)[O-] 13509190 168076628 /nfs/dbraw/zinc/07/66/28/168076628.db2.gz TXHMXVHHWXUAQZ-ONEGZZNKSA-N -1 0 144.126 0.190 10 0 ACAERM COC(=O)/C(C)=C/CC(=O)[O-] 75543340 168077538 /nfs/dbraw/zinc/07/75/38/168077538.db2.gz KFDWMOZOBNWJCA-HWKANZROSA-N -1 0 158.153 0.580 10 0 ACAERM COC(=O)/C(C)=C(/C)C(=O)[O-] 34536535 168077624 /nfs/dbraw/zinc/07/76/24/168077624.db2.gz LWJREZNLVACGTD-PLNGDYQASA-N -1 0 158.153 0.580 10 0 ACAERM COC(=O)C=Cc1cc(=O)[n-]o1 39113339 168077872 /nfs/dbraw/zinc/07/78/72/168077872.db2.gz FTWNAJOQJKQRTC-NSCUHMNNSA-N -1 0 169.136 0.566 10 0 ACAERM COC(=O)/C=C/CCC(=O)[O-] 39387118 168078786 /nfs/dbraw/zinc/07/87/86/168078786.db2.gz VRNDOBBGUXZEFQ-HWKANZROSA-N -1 0 158.153 0.580 10 0 ACAERM COC(=O)/C=C/C=C/C(=O)[O-] 13536782 168079040 /nfs/dbraw/zinc/07/90/40/168079040.db2.gz CEKUJDXLIOIGRR-ZUVMSYQZSA-N -1 0 156.137 0.356 10 0 ACAERM COC(=O)C(C(=O)[O-])=C(C)C 34211243 168079933 /nfs/dbraw/zinc/07/99/33/168079933.db2.gz ZEVMGRDQFAQGSM-UHFFFAOYSA-N -1 0 158.153 0.580 10 0 ACAERM COC(=O)C(=O)c1ccccc1[O-] 5996780 168080140 /nfs/dbraw/zinc/08/01/40/168080140.db2.gz YXZAANSFGURKCL-UHFFFAOYSA-N -1 0 180.159 0.748 10 0 ACAERM COC(=O)C/C(Cl)=C/C(=O)[O-] 75568890 168080580 /nfs/dbraw/zinc/08/05/80/168080580.db2.gz ZXRYAXWLJKKTOJ-RQOWECAXSA-N -1 0 178.571 0.757 10 0 ACAERM COC(=O)C1=C(C)C[C@@H](C(=O)[O-])C1 39117910 168081318 /nfs/dbraw/zinc/08/13/18/168081318.db2.gz JLJQMRNFKMJLPS-ZCFIWIBFSA-N -1 0 184.191 0.971 10 0 ACAERM COC(=O)C1=C(C(=O)[O-])CCC1 75558453 168081603 /nfs/dbraw/zinc/08/16/03/168081603.db2.gz MXEHBGOKKIQJLK-UHFFFAOYSA-N -1 0 170.164 0.725 10 0 ACAERM COC(=O)C1=C(C)C[C@H](C(=O)[O-])C1 39117911 168082693 /nfs/dbraw/zinc/08/26/93/168082693.db2.gz JLJQMRNFKMJLPS-LURJTMIESA-N -1 0 184.191 0.971 10 0 ACAERM COC(=O)C1=CC[C@@H](C(=O)[O-])S1 207345374 168083443 /nfs/dbraw/zinc/08/34/43/168083443.db2.gz MPJJSAHQEDXOIJ-BYPYZUCNSA-N -1 0 188.204 0.633 10 0 ACAERM O=C([O-])CO[C@@H]1CCC[C@H]1O 135224786 343957877 /nfs/dbraw/zinc/95/78/77/343957877.db2.gz HDLGQMMZSTXVQS-PHDIDXHHSA-N -1 0 160.169 0.001 10 0 ACAERM COC(=O)C1=CC[C@H](C(=O)[O-])S1 207345331 168084055 /nfs/dbraw/zinc/08/40/55/168084055.db2.gz MPJJSAHQEDXOIJ-SCSAIBSYSA-N -1 0 188.204 0.633 10 0 ACAERM COC(=O)C=C([O-])c1ncccc1F 299890272 168084637 /nfs/dbraw/zinc/08/46/37/168084637.db2.gz WZFOBFQSHXPPRL-UHFFFAOYSA-N -1 0 197.165 0.967 10 0 ACAERM O=C([O-])CO[C@H]1CCCC[C@@H]1O 135224595 343957931 /nfs/dbraw/zinc/95/79/31/343957931.db2.gz DEQUYXGQSANRKE-BQBZGAKWSA-N -1 0 174.196 0.391 10 0 ACAERM COC(=O)C=C([O-])c1cscn1 20447245 168085672 /nfs/dbraw/zinc/08/56/72/168085672.db2.gz GGYUQOAEKWQOSQ-UHFFFAOYSA-N -1 0 185.204 0.889 10 0 ACAERM COC(=O)C=C([O-])c1ccncn1 39262829 168085707 /nfs/dbraw/zinc/08/57/07/168085707.db2.gz IXVCHLNEYOOGLJ-UHFFFAOYSA-N -1 0 180.163 0.222 10 0 ACAERM COC(=O)C=C([O-])c1cn(C)nc1C 20446970 168085957 /nfs/dbraw/zinc/08/59/57/168085957.db2.gz JMVINRRUEWBPDA-UHFFFAOYSA-N -1 0 196.206 0.474 10 0 ACAERM COC(=O)C=C([O-])c1cccnc1N 198672549 168086158 /nfs/dbraw/zinc/08/61/58/168086158.db2.gz SSTIXIKDVWXNCQ-UHFFFAOYSA-N -1 0 194.190 0.410 10 0 ACAERM COC(=O)CC[C@H](C)C(=O)[O-] 39418634 168088537 /nfs/dbraw/zinc/08/85/37/168088537.db2.gz TVADYQZCBVCKSS-YFKPBYRVSA-N -1 0 160.169 0.660 10 0 ACAERM COC(=O)CCn1cccc1C(=O)[O-] 41041260 168088832 /nfs/dbraw/zinc/08/88/32/168088832.db2.gz INCHZDRSICTLMF-UHFFFAOYSA-N -1 0 197.190 0.749 10 0 ACAERM COC(=O)CC[C@@H](C)C(=O)[O-] 2567284 168089209 /nfs/dbraw/zinc/08/92/09/168089209.db2.gz TVADYQZCBVCKSS-RXMQYKEDSA-N -1 0 160.169 0.660 10 0 ACAERM COC(=O)CCSCCC(=O)[O-] 35163390 168089430 /nfs/dbraw/zinc/08/94/30/168089430.db2.gz KNNRUVZCMYNZKW-UHFFFAOYSA-N -1 0 192.236 0.757 10 0 ACAERM COC(=O)Cc1cc(=O)[n-]o1 39112981 168096672 /nfs/dbraw/zinc/09/66/72/168096672.db2.gz RNNMVKUQSARIFE-UHFFFAOYSA-N -1 0 157.125 0.096 10 0 ACAERM COC(=O)Cc1c(C(=O)[O-])ccn1C 38635599 168096714 /nfs/dbraw/zinc/09/67/14/168096714.db2.gz BMNWMCNTXMXNRT-UHFFFAOYSA-N -1 0 197.190 0.439 10 0 ACAERM O=C([O-])CO[C@@H]1CCCC[C@@H]1O 135224615 343957969 /nfs/dbraw/zinc/95/79/69/343957969.db2.gz DEQUYXGQSANRKE-NKWVEPMBSA-N -1 0 174.196 0.391 10 0 ACAERM COC(=O)Cn1cccc1C(=O)[O-] 35431441 168099066 /nfs/dbraw/zinc/09/90/66/168099066.db2.gz FJYRJIQJIHWHFP-UHFFFAOYSA-N -1 0 183.163 0.359 10 0 ACAERM COC(=O)N1CCc2c(o[n-]c2=O)C1 28003062 168100348 /nfs/dbraw/zinc/10/03/48/168100348.db2.gz CNEXRJOZCQIOAP-UHFFFAOYSA-N -1 0 198.178 0.505 10 0 ACAERM COC(=O)N1CSC[C@H]1C(=O)[O-] 19816193 168100449 /nfs/dbraw/zinc/10/04/49/168100449.db2.gz DKVHNMHICKNGKA-BYPYZUCNSA-N -1 0 191.208 0.212 10 0 ACAERM COC(=O)N1CC=CC[C@@H]1C(=O)[O-] 75576794 168100507 /nfs/dbraw/zinc/10/05/07/168100507.db2.gz YQTBXGIGAJTCMT-ZCFIWIBFSA-N -1 0 185.179 0.468 10 0 ACAERM COC(=O)N1CSC[C@@H]1C(=O)[O-] 19816191 168100677 /nfs/dbraw/zinc/10/06/77/168100677.db2.gz DKVHNMHICKNGKA-SCSAIBSYSA-N -1 0 191.208 0.212 10 0 ACAERM COC(=O)N1CC(=O)C=C1[O-] 39088055 168101188 /nfs/dbraw/zinc/10/11/88/168101188.db2.gz CKHGKGFIAKLISG-UHFFFAOYSA-N -1 0 157.125 0.037 10 0 ACAERM COC(=O)N1CC=CC[C@H]1C(=O)[O-] 75576795 168101195 /nfs/dbraw/zinc/10/11/95/168101195.db2.gz YQTBXGIGAJTCMT-LURJTMIESA-N -1 0 185.179 0.468 10 0 ACAERM COC(=O)N[C@@]1(C(=O)[O-])CC1(C)C 39083308 168101733 /nfs/dbraw/zinc/10/17/33/168101733.db2.gz PGKAIIDQGIBEGU-MRVPVSSYSA-N -1 0 187.195 0.596 10 0 ACAERM COC([O-])=NC(=O)C(F)(F)F 1470865 168102325 /nfs/dbraw/zinc/10/23/25/168102325.db2.gz BXNMRYNUZALJPE-UHFFFAOYSA-N -1 0 171.074 0.431 10 0 ACAERM COC(=O)C(C)=C([O-])c1ncccn1 43502700 168103439 /nfs/dbraw/zinc/10/34/39/168103439.db2.gz SOLHUBSDDHKOTG-LURJTMIESA-N -1 0 194.190 0.468 10 0 ACAERM COC(=O)N[C@]1(C(=O)[O-])CC1(C)C 39083306 168103505 /nfs/dbraw/zinc/10/35/05/168103505.db2.gz PGKAIIDQGIBEGU-QMMMGPOBSA-N -1 0 187.195 0.596 10 0 ACAERM COC(=O)Nc1cnn(CC(=O)[O-])c1 38030304 168103797 /nfs/dbraw/zinc/10/37/97/168103797.db2.gz ZGZBJWJGAPFXLU-UHFFFAOYSA-N -1 0 199.166 0.146 10 0 ACAERM COC(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 34621820 168104987 /nfs/dbraw/zinc/10/49/87/168104987.db2.gz YGNOTSXXQFFAFO-UHNVWZDZSA-N -1 0 160.169 0.516 10 0 ACAERM COC(=O)[C@@H](C)N[C@H](C)CC(=O)[O-] 49360149 168105164 /nfs/dbraw/zinc/10/51/64/168105164.db2.gz WRINGFJYGNEKIC-PHDIDXHHSA-N -1 0 189.211 0.001 10 0 ACAERM COC(=O)[C@@H](C)N[C@@H](C)CC(=O)[O-] 49360146 168105361 /nfs/dbraw/zinc/10/53/61/168105361.db2.gz WRINGFJYGNEKIC-NTSWFWBYSA-N -1 0 189.211 0.001 10 0 ACAERM COC(=O)[C@@H](C)NCCCC(=O)[O-] 49360099 168105966 /nfs/dbraw/zinc/10/59/66/168105966.db2.gz QXAWZSVMMRVYOV-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM COC(=O)[C@@H](C)[C@H](C)C(=O)[O-] 34621819 168106262 /nfs/dbraw/zinc/10/62/62/168106262.db2.gz YGNOTSXXQFFAFO-WHFBIAKZSA-N -1 0 160.169 0.516 10 0 ACAERM COC(=O)[C@@H](C)n1cccc1C(=O)[O-] 49361383 168108356 /nfs/dbraw/zinc/10/83/56/168108356.db2.gz GXJJFELHBWOOGU-ZCFIWIBFSA-N -1 0 197.190 0.920 10 0 ACAERM COC(=O)[C@@H]1C=C[C@@H]1C(=O)[O-] 39066652 168108783 /nfs/dbraw/zinc/10/87/83/168108783.db2.gz MTWLXSDEHFKHPV-CRCLSJGQSA-N -1 0 156.137 0.046 10 0 ACAERM COC(=O)[C@@H]1C=C[C@H]1C(=O)[O-] 39066656 168110248 /nfs/dbraw/zinc/11/02/48/168110248.db2.gz MTWLXSDEHFKHPV-RFZPGFLSSA-N -1 0 156.137 0.046 10 0 ACAERM COC(=O)[C@@H]1CSC(=S)[N-]1 14766495 168111371 /nfs/dbraw/zinc/11/13/71/168111371.db2.gz FXMIVTSGXNTPTC-VKHMYHEASA-N -1 0 177.250 0.149 10 0 ACAERM COC(=O)[C@@H]1CSC[C@@H]1C(=O)[O-] 34161206 168111766 /nfs/dbraw/zinc/11/17/66/168111766.db2.gz XLWMCEWGMULRKI-CRCLSJGQSA-N -1 0 190.220 0.223 10 0 ACAERM COC(=O)[C@@H]1CSC[C@H]1C(=O)[O-] 34161208 168112343 /nfs/dbraw/zinc/11/23/43/168112343.db2.gz XLWMCEWGMULRKI-RFZPGFLSSA-N -1 0 190.220 0.223 10 0 ACAERM COC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)[O-] 82849909 168113144 /nfs/dbraw/zinc/11/31/44/168113144.db2.gz AEZINNGIRYAACV-VPENINKCSA-N -1 0 158.153 0.126 10 0 ACAERM COC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-] 1725737 168113531 /nfs/dbraw/zinc/11/35/31/168113531.db2.gz AIMKQBORRFFXGP-ULAWRXDQSA-N -1 0 198.218 0.906 10 0 ACAERM COC(=O)[C@@](C)(C(=O)[O-])C(C)C 75564273 168113700 /nfs/dbraw/zinc/11/37/00/168113700.db2.gz CHSXKYQVJLSTOI-MRVPVSSYSA-N -1 0 174.196 0.906 10 0 ACAERM COC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 39377552 168114089 /nfs/dbraw/zinc/11/40/89/168114089.db2.gz LNIQYJXNDLAPKL-WHFBIAKZSA-N -1 0 172.180 0.516 10 0 ACAERM COC(=O)[C@@H]1[C@@H](C)[C@@H]1C(=O)[O-] 82849907 168114107 /nfs/dbraw/zinc/11/41/07/168114107.db2.gz AEZINNGIRYAACV-VAYJURFESA-N -1 0 158.153 0.126 10 0 ACAERM COC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-] 104402815 168114285 /nfs/dbraw/zinc/11/42/85/168114285.db2.gz AIMKQBORRFFXGP-VGRMVHKJSA-N -1 0 198.218 0.906 10 0 ACAERM COC(=O)c1oc2ccccc2c1[O-] 1673940 168114314 /nfs/dbraw/zinc/11/43/14/168114314.db2.gz JUXPPDPPXCUXIZ-SECBINFHSA-N -1 0 192.170 0.803 10 0 ACAERM COC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 5052600 168114563 /nfs/dbraw/zinc/11/45/63/168114563.db2.gz AIMKQBORRFFXGP-YWIQKCBGSA-N -1 0 198.218 0.906 10 0 ACAERM COC(=O)[C@@H]1[C@H](C)[C@H]1C(=O)[O-] 82849908 168114662 /nfs/dbraw/zinc/11/46/62/168114662.db2.gz AEZINNGIRYAACV-UOWFLXDJSA-N -1 0 158.153 0.126 10 0 ACAERM COC(=O)C(C)=C([O-])c1ncccn1 43502702 168115982 /nfs/dbraw/zinc/11/59/82/168115982.db2.gz SOLHUBSDDHKOTG-ZCFIWIBFSA-N -1 0 194.190 0.468 10 0 ACAERM COC(=O)[C@H](C)NCCCC(=O)[O-] 49360096 168116470 /nfs/dbraw/zinc/11/64/70/168116470.db2.gz QXAWZSVMMRVYOV-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM COC(=O)[C@H](C)N[C@H](C)CC(=O)[O-] 49360143 168116669 /nfs/dbraw/zinc/11/66/69/168116669.db2.gz WRINGFJYGNEKIC-RITPCOANSA-N -1 0 189.211 0.001 10 0 ACAERM COC(=O)[C@H](C)N[C@@H](C)CC(=O)[O-] 49360140 168116694 /nfs/dbraw/zinc/11/66/94/168116694.db2.gz WRINGFJYGNEKIC-WDSKDSINSA-N -1 0 189.211 0.001 10 0 ACAERM COC(=O)[C@H](C)[C@@H](C)C(=O)[O-] 34621818 168117803 /nfs/dbraw/zinc/11/78/03/168117803.db2.gz YGNOTSXXQFFAFO-RFZPGFLSSA-N -1 0 160.169 0.516 10 0 ACAERM COC(=O)[C@H](C)n1cccc1C(=O)[O-] 49361381 168118967 /nfs/dbraw/zinc/11/89/67/168118967.db2.gz GXJJFELHBWOOGU-LURJTMIESA-N -1 0 197.190 0.920 10 0 ACAERM COC(=O)[C@H](C)[C@H](C)C(=O)[O-] 34621817 168118995 /nfs/dbraw/zinc/11/89/95/168118995.db2.gz YGNOTSXXQFFAFO-CRCLSJGQSA-N -1 0 160.169 0.516 10 0 ACAERM COC(=O)[C@H]1C=C[C@@H]1C(=O)[O-] 39066654 168121610 /nfs/dbraw/zinc/12/16/10/168121610.db2.gz MTWLXSDEHFKHPV-WHFBIAKZSA-N -1 0 156.137 0.046 10 0 ACAERM COC(=O)[C@H]1CSC[C@H]1C(=O)[O-] 34161209 168122576 /nfs/dbraw/zinc/12/25/76/168122576.db2.gz XLWMCEWGMULRKI-UHNVWZDZSA-N -1 0 190.220 0.223 10 0 ACAERM COC(=O)[C@H]1CSC(=S)[N-]1 14766496 168123388 /nfs/dbraw/zinc/12/33/88/168123388.db2.gz FXMIVTSGXNTPTC-GSVOUGTGSA-N -1 0 177.250 0.149 10 0 ACAERM COC(=O)[C@H]1CSC[C@@H]1C(=O)[O-] 34161207 168123434 /nfs/dbraw/zinc/12/34/34/168123434.db2.gz XLWMCEWGMULRKI-WHFBIAKZSA-N -1 0 190.220 0.223 10 0 ACAERM COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-] 104402818 168123827 /nfs/dbraw/zinc/12/38/27/168123827.db2.gz AIMKQBORRFFXGP-CWKFCGSDSA-N -1 0 198.218 0.906 10 0 ACAERM COC(=O)[C@](C)(C(=O)[O-])C(C)C 75564271 168123863 /nfs/dbraw/zinc/12/38/63/168123863.db2.gz CHSXKYQVJLSTOI-QMMMGPOBSA-N -1 0 174.196 0.906 10 0 ACAERM COC(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C 39377551 168123894 /nfs/dbraw/zinc/12/38/94/168123894.db2.gz LNIQYJXNDLAPKL-RFZPGFLSSA-N -1 0 172.180 0.516 10 0 ACAERM COC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C 39377550 168124067 /nfs/dbraw/zinc/12/40/67/168124067.db2.gz LNIQYJXNDLAPKL-CRCLSJGQSA-N -1 0 172.180 0.516 10 0 ACAERM COC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 5052599 168124280 /nfs/dbraw/zinc/12/42/80/168124280.db2.gz AIMKQBORRFFXGP-FKSUSPILSA-N -1 0 198.218 0.906 10 0 ACAERM COC(=O)[C@H]1[C@H](C)[C@H]1C(=O)[O-] 39066726 168124472 /nfs/dbraw/zinc/12/44/72/168124472.db2.gz AEZINNGIRYAACV-WDCZJNDASA-N -1 0 158.153 0.126 10 0 ACAERM COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-] 2539963 168124653 /nfs/dbraw/zinc/12/46/53/168124653.db2.gz AIMKQBORRFFXGP-KVPKETBZSA-N -1 0 198.218 0.906 10 0 ACAERM COC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]1C 82849906 168124749 /nfs/dbraw/zinc/12/47/49/168124749.db2.gz AEZINNGIRYAACV-MROZADKFSA-N -1 0 158.153 0.126 10 0 ACAERM COC(=O)c1oc2ccccc2c1[O-] 105696177 168124751 /nfs/dbraw/zinc/12/47/51/168124751.db2.gz JUXPPDPPXCUXIZ-VIFPVBQESA-N -1 0 192.170 0.803 10 0 ACAERM COC(=O)c1c(N)s[n-]c1=O 44138619 168125972 /nfs/dbraw/zinc/12/59/72/168125972.db2.gz AQFNRTXDJFEYNG-UHFFFAOYSA-N -1 0 174.181 0.218 10 0 ACAERM COC(=O)c1cc(C)nc(C(=O)[O-])c1 95765862 168126243 /nfs/dbraw/zinc/12/62/43/168126243.db2.gz UCVYLSOZKHTGSA-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM COC(=O)c1cc(C)c(C(=O)[O-])n1C 39415838 168126462 /nfs/dbraw/zinc/12/64/62/168126462.db2.gz HKQWEAYSSDWRHW-UHFFFAOYSA-N -1 0 197.190 0.818 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])cc(=O)[nH]1 95766154 168126536 /nfs/dbraw/zinc/12/65/36/168126536.db2.gz RUAIFEDTFXATKE-UHFFFAOYSA-N -1 0 197.146 0.272 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])cc(N)n1 95766139 168126545 /nfs/dbraw/zinc/12/65/45/168126545.db2.gz GIOUFBLHEOKNML-UHFFFAOYSA-N -1 0 196.162 0.149 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])cc(C)n1 95766112 168126547 /nfs/dbraw/zinc/12/65/47/168126547.db2.gz DFXHIZLLYHWIOK-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM COC(=O)c1c([O-])c(C)nn1C 39059243 168126797 /nfs/dbraw/zinc/12/67/97/168126797.db2.gz MKCIOLGONXXMLT-UHFFFAOYSA-N -1 0 170.168 0.221 10 0 ACAERM COC(=O)c1cc(C)cc(C(=O)[O-])n1 95765992 168126903 /nfs/dbraw/zinc/12/69/03/168126903.db2.gz DSZDPSZGFVXTMY-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])cc(F)n1 95766051 168127085 /nfs/dbraw/zinc/12/70/85/168127085.db2.gz JVBLMTIGDAXTMF-UHFFFAOYSA-N -1 0 199.137 0.706 10 0 ACAERM COC(=O)c1cc(=O)c(OC)c[n-]1 143690256 168127628 /nfs/dbraw/zinc/12/76/28/168127628.db2.gz AIEVUOVWKAJMQF-UHFFFAOYSA-N -1 0 183.163 0.170 10 0 ACAERM COC(=O)c1cc(N)cc(C(=O)[O-])n1 95766026 168128156 /nfs/dbraw/zinc/12/81/56/168128156.db2.gz OPIVDYWDPZLUDH-UHFFFAOYSA-N -1 0 196.162 0.149 10 0 ACAERM COC(=O)c1cc(=O)cc(OC)[n-]1 95761218 168128296 /nfs/dbraw/zinc/12/82/96/168128296.db2.gz DNGJEUKMWLZDFJ-UHFFFAOYSA-N -1 0 183.163 0.582 10 0 ACAERM COC(=O)c1cc(C(=O)[O-])[nH]c(=O)c1 95766040 168128443 /nfs/dbraw/zinc/12/84/43/168128443.db2.gz HREUSVHUIBCBMP-UHFFFAOYSA-N -1 0 197.146 0.272 10 0 ACAERM COC(=O)c1cc(N)ccc1C(=O)[O-] 14985556 168128459 /nfs/dbraw/zinc/12/84/59/168128459.db2.gz QYIMVQNDYUAYTM-UHFFFAOYSA-N -1 0 195.174 0.754 10 0 in-vitro ACAERM COC(=O)c1cc(F)nc(C(=O)[O-])c1 95765806 168128618 /nfs/dbraw/zinc/12/86/18/168128618.db2.gz TWBOLGQUHMOSHA-UHFFFAOYSA-N -1 0 199.137 0.706 10 0 ACAERM COC(=O)c1cc(=O)cc(C(=O)[O-])[nH]1 95765914 168128659 /nfs/dbraw/zinc/12/86/59/168128659.db2.gz LYVZFZWBDJFHDL-UHFFFAOYSA-N -1 0 197.146 0.272 10 0 ACAERM COC(=O)c1cc(N)nc(C(=O)[O-])c1 95765892 168128899 /nfs/dbraw/zinc/12/88/99/168128899.db2.gz LWBBRWIDHOBTLF-UHFFFAOYSA-N -1 0 196.162 0.149 10 0 ACAERM COC(=O)c1cc(=O)cc(C(C)=O)[n-]1 95766295 168129432 /nfs/dbraw/zinc/12/94/32/168129432.db2.gz VLUXKJWAVDQENL-UHFFFAOYSA-N -1 0 195.174 0.776 10 0 ACAERM COC(=O)c1cc(F)cc(C(=O)[O-])n1 95765927 168129543 /nfs/dbraw/zinc/12/95/43/168129543.db2.gz UCAAJGUAWSYXHC-UHFFFAOYSA-N -1 0 199.137 0.706 10 0 ACAERM COC(=O)c1cc[nH]c1CC(=O)[O-] 1566201 168130910 /nfs/dbraw/zinc/13/09/10/168130910.db2.gz NOJLDMZUWCXOMP-UHFFFAOYSA-N -1 0 183.163 0.428 10 0 ACAERM COC(=O)c1cccc(C(=O)[O-])c1O 75598674 168134515 /nfs/dbraw/zinc/13/45/15/168134515.db2.gz MBMIMBPSXVDDRT-UHFFFAOYSA-N -1 0 196.158 0.877 10 0 in-vitro ACAERM COC(=O)c1c[n-]c2nc(=O)oc-2c1 95829332 168135753 /nfs/dbraw/zinc/13/57/53/168135753.db2.gz XOYZUVUWDCVRIR-UHFFFAOYSA-N -1 0 194.146 0.303 10 0 in-vitro ACAERM COC(=O)c1[n-]c(OC)nc1C 39058852 168136966 /nfs/dbraw/zinc/13/69/66/168136966.db2.gz OYGYLOPZEBNYAW-UHFFFAOYSA-N -1 0 170.168 0.513 10 0 ACAERM COC(=S)SCC(=O)[O-] 5701035 168139174 /nfs/dbraw/zinc/13/91/74/168139174.db2.gz VFBHZMNCWUVORN-UHFFFAOYSA-N -1 0 166.223 0.736 10 0 ACAERM COC(=O)n1[n-]c(C)c(OC)c1=O 39128485 168139295 /nfs/dbraw/zinc/13/92/95/168139295.db2.gz DZDMABVQQZDWAT-UHFFFAOYSA-N -1 0 186.167 0.108 10 0 ACAERM COC(=O)c1oc2nccnc2c1[O-] 34027510 168139824 /nfs/dbraw/zinc/13/98/24/168139824.db2.gz AVYSEVZDGMUYPA-UHFFFAOYSA-N -1 0 194.146 0.715 10 0 ACAERM COC(C)(OC)C(=O)[O-] 39386603 168140671 /nfs/dbraw/zinc/14/06/71/168140671.db2.gz SVLPCVGRPXRCHR-UHFFFAOYSA-N -1 0 134.131 0.080 10 0 ACAERM COC(C)(C)C[C@](C)(O)C(=O)[O-] 40733890 168140955 /nfs/dbraw/zinc/14/09/55/168140955.db2.gz XIVNOYHKQQGFBG-QMMMGPOBSA-N -1 0 176.212 0.637 10 0 ACAERM COC(C)(C)C[C@@](C)(O)C(=O)[O-] 40733893 168141412 /nfs/dbraw/zinc/14/14/12/168141412.db2.gz XIVNOYHKQQGFBG-MRVPVSSYSA-N -1 0 176.212 0.637 10 0 ACAERM COC(OC)[C@H](C)C(=O)[O-] 104705156 168142210 /nfs/dbraw/zinc/14/22/10/168142210.db2.gz OEFYPYDLUNTURE-SCSAIBSYSA-N -1 0 148.158 0.326 10 0 ACAERM COC(F)(F)C(=O)[O-] 36878357 168142351 /nfs/dbraw/zinc/14/23/51/168142351.db2.gz KCGCXLSDRPQIHU-UHFFFAOYSA-N -1 0 126.058 0.310 10 0 ACAERM COC(OC)[C@@H]1C[C@@H]1C(=O)[O-] 39066932 168142564 /nfs/dbraw/zinc/14/25/64/168142564.db2.gz JZEBKVMAOSVMEC-CRCLSJGQSA-N -1 0 160.169 0.326 10 0 ACAERM COC(OC)[C@@H]1C[C@H]1C(=O)[O-] 39066935 168142618 /nfs/dbraw/zinc/14/26/18/168142618.db2.gz JZEBKVMAOSVMEC-RFZPGFLSSA-N -1 0 160.169 0.326 10 0 ACAERM COC(OC)[C@@H](C)C(=O)[O-] 104708402 168142706 /nfs/dbraw/zinc/14/27/06/168142706.db2.gz OEFYPYDLUNTURE-BYPYZUCNSA-N -1 0 148.158 0.326 10 0 ACAERM COC(OC)[C@H]1C[C@@H]1C(=O)[O-] 39066933 168142741 /nfs/dbraw/zinc/14/27/41/168142741.db2.gz JZEBKVMAOSVMEC-WHFBIAKZSA-N -1 0 160.169 0.326 10 0 ACAERM COC(OC)[C@H]1C[C@H]1C(=O)[O-] 39066937 168142850 /nfs/dbraw/zinc/14/28/50/168142850.db2.gz JZEBKVMAOSVMEC-UHNVWZDZSA-N -1 0 160.169 0.326 10 0 ACAERM COCCC1(C(=O)[O-])CCOCC1 61674704 168152430 /nfs/dbraw/zinc/15/24/30/168152430.db2.gz VCHKXCPHQPKSBY-UHFFFAOYSA-N -1 0 188.223 0.904 10 0 ACAERM COCCCCn1nn[n-]c1=S 44659568 168153597 /nfs/dbraw/zinc/15/35/97/168153597.db2.gz RNTJGNBMQCIREL-UHFFFAOYSA-N -1 0 188.256 0.388 10 0 ACAERM COCCCn1cnc(CC(=O)[O-])c1 98123826 168157896 /nfs/dbraw/zinc/15/78/96/168157896.db2.gz OZRXJGZYLDMHOS-UHFFFAOYSA-N -1 0 198.222 0.547 10 0 ACAERM COCCCn1nnc(C(=O)[O-])c1C 50215218 168158431 /nfs/dbraw/zinc/15/84/31/168158431.db2.gz QPJSCKYFYCAICY-UHFFFAOYSA-N -1 0 199.210 0.321 10 0 ACAERM COCCOC(=S)[S-] 33804716 168169839 /nfs/dbraw/zinc/16/98/39/168169839.db2.gz LAJSNOIBYWOARR-UHFFFAOYSA-N -1 0 152.240 0.864 10 0 ACAERM COCCOCCCCC(=O)[O-] 34957367 168170295 /nfs/dbraw/zinc/17/02/95/168170295.db2.gz ZAZSHMPSDGNFLA-UHFFFAOYSA-N -1 0 176.212 0.904 10 0 ACAERM COCCNc1cncc(C(=O)[O-])c1 1610870 168170622 /nfs/dbraw/zinc/17/06/22/168170622.db2.gz CAQCMGUKZASCAQ-UHFFFAOYSA-N -1 0 196.206 0.838 10 0 ACAERM COCCO[C@H](C)CCC(=O)[O-] 50954949 168171592 /nfs/dbraw/zinc/17/15/92/168171592.db2.gz ISMBLYDXQDSAMT-SSDOTTSWSA-N -1 0 176.212 0.903 10 0 ACAERM COCCO[C@@H](C(=O)[O-])C(C)C 19430306 168171684 /nfs/dbraw/zinc/17/16/84/168171684.db2.gz MDWJLGHXMFUOPO-SSDOTTSWSA-N -1 0 176.212 0.759 10 0 ACAERM COCCO[C@H](C(=O)[O-])C(C)C 19430305 168171812 /nfs/dbraw/zinc/17/18/12/168171812.db2.gz MDWJLGHXMFUOPO-ZETCQYMHSA-N -1 0 176.212 0.759 10 0 ACAERM COCCO[C@@H](C)CCC(=O)[O-] 50954947 168171881 /nfs/dbraw/zinc/17/18/81/168171881.db2.gz ISMBLYDXQDSAMT-ZETCQYMHSA-N -1 0 176.212 0.903 10 0 ACAERM COCC[C@@H](C(=O)[O-])n1cccn1 114826598 168172969 /nfs/dbraw/zinc/17/29/69/168172969.db2.gz RFEULEHCIBIURN-ZETCQYMHSA-N -1 0 184.195 0.545 10 0 ACAERM COCC[C@H](C(=O)[O-])n1cccn1 114826596 168173549 /nfs/dbraw/zinc/17/35/49/168173549.db2.gz RFEULEHCIBIURN-SSDOTTSWSA-N -1 0 184.195 0.545 10 0 ACAERM COCC[C@@]1(C(=O)[O-])CCOC1 54634169 168173623 /nfs/dbraw/zinc/17/36/23/168173623.db2.gz UNPQKFBWAKDICT-MRVPVSSYSA-N -1 0 174.196 0.514 10 0 ACAERM COCC[C@@](C)(O)C(C)(C)C(=O)[O-] 52267983 168173863 /nfs/dbraw/zinc/17/38/63/168173863.db2.gz XCGTUOWUBWFLLL-SECBINFHSA-N -1 0 190.239 0.885 10 0 ACAERM COCC[S@](=O)C[C@H](C)C(=O)[O-] 40959179 168174326 /nfs/dbraw/zinc/17/43/26/168174326.db2.gz VIKFELZOHVEQOZ-PWCHPLFNSA-N -1 0 194.252 0.102 10 0 ACAERM COCC[S@@](=O)[C@H](C)CC(=O)[O-] 40959177 168174389 /nfs/dbraw/zinc/17/43/89/168174389.db2.gz BBBGWKBXLPUFAO-INWYIAFRSA-N -1 0 194.252 0.245 10 0 ACAERM COCC[S@@](=O)C[C@@H](C)C(=O)[O-] 40959185 168174666 /nfs/dbraw/zinc/17/46/66/168174666.db2.gz VIKFELZOHVEQOZ-INWYIAFRSA-N -1 0 194.252 0.102 10 0 ACAERM COCC[S@](=O)[C@@H](C)CC(=O)[O-] 40959171 168174784 /nfs/dbraw/zinc/17/47/84/168174784.db2.gz BBBGWKBXLPUFAO-PWCHPLFNSA-N -1 0 194.252 0.245 10 0 ACAERM COCCc1cc(C(=O)[O-])n[nH]1 28948712 168174836 /nfs/dbraw/zinc/17/48/36/168174836.db2.gz CYRFLXZCZJLJFP-UHFFFAOYSA-N -1 0 170.168 0.297 10 0 ACAERM COCC[S@@](=O)[C@@H](C)CC(=O)[O-] 40959175 168174933 /nfs/dbraw/zinc/17/49/33/168174933.db2.gz BBBGWKBXLPUFAO-QTTZVWFDSA-N -1 0 194.252 0.245 10 0 ACAERM COCC[S@](=O)C[C@@H](C)C(=O)[O-] 40959181 168174957 /nfs/dbraw/zinc/17/49/57/168174957.db2.gz VIKFELZOHVEQOZ-SREIQFSDSA-N -1 0 194.252 0.102 10 0 ACAERM COCC[S@](=O)[C@H](C)CC(=O)[O-] 40959173 168174993 /nfs/dbraw/zinc/17/49/93/168174993.db2.gz BBBGWKBXLPUFAO-SREIQFSDSA-N -1 0 194.252 0.245 10 0 ACAERM COCC[C@](C)(O)C(C)(C)C(=O)[O-] 52267986 168174998 /nfs/dbraw/zinc/17/49/98/168174998.db2.gz XCGTUOWUBWFLLL-VIFPVBQESA-N -1 0 190.239 0.885 10 0 ACAERM COCC[C@]1(C(=O)[O-])CCOC1 54634167 168175119 /nfs/dbraw/zinc/17/51/19/168175119.db2.gz UNPQKFBWAKDICT-QMMMGPOBSA-N -1 0 174.196 0.514 10 0 ACAERM COCC[S@](=O)CCCC(=O)[O-] 40959130 168175181 /nfs/dbraw/zinc/17/51/81/168175181.db2.gz YFIJPXLHEXMQFB-LBPRGKRZSA-N -1 0 194.252 0.246 10 0 ACAERM COCC[S@@](=O)CCCC(=O)[O-] 40959128 168175200 /nfs/dbraw/zinc/17/52/00/168175200.db2.gz YFIJPXLHEXMQFB-GFCCVEGCSA-N -1 0 194.252 0.246 10 0 ACAERM COCCc1nc(C)cc(C(=O)[O-])n1 54832845 168175393 /nfs/dbraw/zinc/17/53/93/168175393.db2.gz TZGLICGDVLOAOG-UHFFFAOYSA-N -1 0 196.206 0.672 10 0 ACAERM COCC[S@@](=O)C[C@H](C)C(=O)[O-] 40959183 168175600 /nfs/dbraw/zinc/17/56/00/168175600.db2.gz VIKFELZOHVEQOZ-QTTZVWFDSA-N -1 0 194.252 0.102 10 0 ACAERM COCCc1nc(C(=O)[O-])c(C)o1 53732418 168175621 /nfs/dbraw/zinc/17/56/21/168175621.db2.gz DWVJRXUJDJAUJR-UHFFFAOYSA-N -1 0 185.179 0.870 10 0 ACAERM COCCc1ocnc1C(=O)[O-] 53732355 168176265 /nfs/dbraw/zinc/17/62/65/168176265.db2.gz IIYGYCVGPCVBMQ-UHFFFAOYSA-N -1 0 171.152 0.562 10 0 ACAERM COCCn1cnc(CCC(=O)[O-])c1 98123825 168176397 /nfs/dbraw/zinc/17/63/97/168176397.db2.gz CDCACXYEMGDRQR-UHFFFAOYSA-N -1 0 198.222 0.547 10 0 ACAERM COCO[C@H](C)CC(=O)[O-] 38948827 168178890 /nfs/dbraw/zinc/17/88/90/168178890.db2.gz DGRBILULKINLRX-RXMQYKEDSA-N -1 0 148.158 0.470 10 0 ACAERM COCO[C@H](C)C(=O)[O-] 14507019 168178925 /nfs/dbraw/zinc/17/89/25/168178925.db2.gz SCDDPXCTSGNPLZ-SCSAIBSYSA-N -1 0 134.131 0.080 10 0 ACAERM COC[C@@H](C)Cn1nn[n-]c1=S 41678659 168179010 /nfs/dbraw/zinc/17/90/10/168179010.db2.gz OVGTUOJIVYUXSO-YFKPBYRVSA-N -1 0 188.256 0.244 10 0 ACAERM COC[C@@H](C(=O)[O-])C1CC1 23812971 168179045 /nfs/dbraw/zinc/17/90/45/168179045.db2.gz BUJNDHNMSIISIQ-ZCFIWIBFSA-N -1 0 144.170 0.744 10 0 ACAERM COC[C@@H](C(=O)[O-])n1cccn1 45928963 168179099 /nfs/dbraw/zinc/17/90/99/168179099.db2.gz NFACQHUBDZCYOZ-LURJTMIESA-N -1 0 170.168 0.155 10 0 ACAERM COCOc1cccc(C(=O)[O-])c1N 39084469 168179117 /nfs/dbraw/zinc/17/91/17/168179117.db2.gz SDOMPOPCWLBURW-UHFFFAOYSA-N -1 0 197.190 0.950 10 0 ACAERM COC[C@@H](C(=O)[O-])n1nc(C)cc1C 45928968 168179226 /nfs/dbraw/zinc/17/92/26/168179226.db2.gz KLPMQVUPLQSLHO-QMMMGPOBSA-N -1 0 198.222 0.772 10 0 ACAERM COCOc1cc(N)ccc1C(=O)[O-] 39084399 168179269 /nfs/dbraw/zinc/17/92/69/168179269.db2.gz DYMNSIRHMJCHMZ-UHFFFAOYSA-N -1 0 197.190 0.950 10 0 ACAERM COCSCC(=O)[O-] 34454394 168179275 /nfs/dbraw/zinc/17/92/75/168179275.db2.gz PLALOLYVRYAZAJ-UHFFFAOYSA-N -1 0 136.172 0.408 10 0 ACAERM COCO[C@@H](C)C(=O)[O-] 14507016 168179376 /nfs/dbraw/zinc/17/93/76/168179376.db2.gz SCDDPXCTSGNPLZ-BYPYZUCNSA-N -1 0 134.131 0.080 10 0 ACAERM COCOc1ccc(C(=O)[O-])cn1 39090113 168179533 /nfs/dbraw/zinc/17/95/33/168179533.db2.gz KIZUKEVTQKXYNM-UHFFFAOYSA-N -1 0 183.163 0.763 10 0 ACAERM COCOc1ccc(N)c(C(=O)[O-])c1 39084468 168179588 /nfs/dbraw/zinc/17/95/88/168179588.db2.gz GLFSDWXLOVJPIV-UHFFFAOYSA-N -1 0 197.190 0.950 10 0 ACAERM COC[C@@H](C)n1nn[n-]c1=S 20587632 168183305 /nfs/dbraw/zinc/18/33/05/168183305.db2.gz IZLCKLKIKSJAQN-SCSAIBSYSA-N -1 0 174.229 0.169 10 0 ACAERM COC[C@@H]1CC[C@H](C(=O)[O-])O1 39066918 168184439 /nfs/dbraw/zinc/18/44/39/168184439.db2.gz MNERCPPNWASIDP-NTSWFWBYSA-N -1 0 160.169 0.265 10 0 ACAERM COC[C@@H]1CC[C@@H](C(=O)[O-])O1 39066920 168185075 /nfs/dbraw/zinc/18/50/75/168185075.db2.gz MNERCPPNWASIDP-WDSKDSINSA-N -1 0 160.169 0.265 10 0 ACAERM COC[C@@H]1C(=O)CC[C@H]1C(=O)[O-] 75561965 168185236 /nfs/dbraw/zinc/18/52/36/168185236.db2.gz KTYKCGKTNMTGOU-RITPCOANSA-N -1 0 172.180 0.313 10 0 ACAERM COC[C@@H]1CCC=C(C(=O)[O-])O1 62718429 168185527 /nfs/dbraw/zinc/18/55/27/168185527.db2.gz JOMKHEDCXUBIDU-LURJTMIESA-N -1 0 172.180 0.780 10 0 ACAERM COC[C@@H]1C(=O)CC[C@@H]1C(=O)[O-] 75561976 168185983 /nfs/dbraw/zinc/18/59/83/168185983.db2.gz KTYKCGKTNMTGOU-WDSKDSINSA-N -1 0 172.180 0.313 10 0 ACAERM COC[C@H](C(=O)[O-])C1CC1 23812969 168187330 /nfs/dbraw/zinc/18/73/30/168187330.db2.gz BUJNDHNMSIISIQ-LURJTMIESA-N -1 0 144.170 0.744 10 0 ACAERM COC[C@H](C)Cn1nn[n-]c1=S 41678661 168188317 /nfs/dbraw/zinc/18/83/17/168188317.db2.gz OVGTUOJIVYUXSO-RXMQYKEDSA-N -1 0 188.256 0.244 10 0 ACAERM COC[C@H](C(=O)[O-])n1nc(C)cc1C 45928971 168188479 /nfs/dbraw/zinc/18/84/79/168188479.db2.gz KLPMQVUPLQSLHO-MRVPVSSYSA-N -1 0 198.222 0.772 10 0 ACAERM COC[C@H](C(=O)[O-])n1cccn1 45928966 168188486 /nfs/dbraw/zinc/18/84/86/168188486.db2.gz NFACQHUBDZCYOZ-ZCFIWIBFSA-N -1 0 170.168 0.155 10 0 ACAERM COC[C@H](C)n1nn[n-]c1=S 20587634 168189862 /nfs/dbraw/zinc/18/98/62/168189862.db2.gz IZLCKLKIKSJAQN-BYPYZUCNSA-N -1 0 174.229 0.169 10 0 ACAERM COC[C@H]1CCC=C(C(=O)[O-])O1 62718431 168191634 /nfs/dbraw/zinc/19/16/34/168191634.db2.gz JOMKHEDCXUBIDU-ZCFIWIBFSA-N -1 0 172.180 0.780 10 0 ACAERM COC[C@H]1CC[C@@H](C(=O)[O-])O1 39066921 168191653 /nfs/dbraw/zinc/19/16/53/168191653.db2.gz MNERCPPNWASIDP-RITPCOANSA-N -1 0 160.169 0.265 10 0 ACAERM COC[C@H]1CC[C@H](C(=O)[O-])O1 39066919 168191722 /nfs/dbraw/zinc/19/17/22/168191722.db2.gz MNERCPPNWASIDP-PHDIDXHHSA-N -1 0 160.169 0.265 10 0 ACAERM COC[C@H]1C(=O)CC[C@H]1C(=O)[O-] 75561961 168192000 /nfs/dbraw/zinc/19/20/00/168192000.db2.gz KTYKCGKTNMTGOU-PHDIDXHHSA-N -1 0 172.180 0.313 10 0 ACAERM COC[C@H]1C(=O)CC[C@@H]1C(=O)[O-] 75561973 168192039 /nfs/dbraw/zinc/19/20/39/168192039.db2.gz KTYKCGKTNMTGOU-NTSWFWBYSA-N -1 0 172.180 0.313 10 0 ACAERM COCc1cc(C(=O)[O-])cc(=O)[nH]1 82394651 168192736 /nfs/dbraw/zinc/19/27/36/168192736.db2.gz PDJTWWSYOJKCKC-UHFFFAOYSA-N -1 0 183.163 0.220 10 0 ACAERM COCc1cc(C(=O)[O-])c(=O)[nH]c1C 45042001 168192998 /nfs/dbraw/zinc/19/29/98/168192998.db2.gz NNTIJMQBMRWZEH-UHFFFAOYSA-N -1 0 197.190 0.528 10 0 ACAERM COCc1c(C(=O)[O-])nnn1C(C)C 62296218 168193427 /nfs/dbraw/zinc/19/34/27/168193427.db2.gz NNVVTNJCYJLUHO-UHFFFAOYSA-N -1 0 199.210 0.704 10 0 ACAERM COCc1cc(OCC(=O)[O-])ncn1 45950359 168194147 /nfs/dbraw/zinc/19/41/47/168194147.db2.gz ZZNJSUBWXMTPOC-UHFFFAOYSA-N -1 0 198.178 0.086 10 0 ACAERM COCc1ccnc(C(=O)[O-])c1 39058594 168194521 /nfs/dbraw/zinc/19/45/21/168194521.db2.gz UIUUZYJMNMXJEI-UHFFFAOYSA-N -1 0 167.164 0.926 10 0 ACAERM COCc1cc(=O)n2[n-]ccc2n1 100311776 168195537 /nfs/dbraw/zinc/19/55/37/168195537.db2.gz BYDZPYVRGDZJBV-UHFFFAOYSA-N -1 0 179.179 0.581 10 0 ACAERM COCc1nc2scc([O-])n2n1 75411691 168195919 /nfs/dbraw/zinc/19/59/19/168195919.db2.gz HGCNZPNUULYRSU-UHFFFAOYSA-N -1 0 185.208 0.170 10 0 ACAERM COCc1nccc(/C=C/C(=O)[O-])n1 26505906 168196290 /nfs/dbraw/zinc/19/62/90/168196290.db2.gz SQUPXZHOEGWBFJ-NSCUHMNNSA-N -1 0 194.190 0.721 10 0 ACAERM COCc1nc(C(=O)[O-])c[nH]1 34123139 168196624 /nfs/dbraw/zinc/19/66/24/168196624.db2.gz HQYYRCLFJBPFNA-UHFFFAOYSA-N -1 0 156.141 0.254 10 0 ACAERM COCc1ncc(CCC(=O)[O-])o1 40542832 168196846 /nfs/dbraw/zinc/19/68/46/168196846.db2.gz SOABGYOXRSAHIW-UHFFFAOYSA-N -1 0 185.179 0.838 10 0 ACAERM COCc1nc(C)cc(C(=O)[O-])n1 54832851 168196914 /nfs/dbraw/zinc/19/69/14/168196914.db2.gz AYYDQHOZPGSOLK-UHFFFAOYSA-N -1 0 182.179 0.630 10 0 ACAERM COCc1ncc(/C=C/C(=O)[O-])cn1 26505654 168197004 /nfs/dbraw/zinc/19/70/04/168197004.db2.gz ATQQNMHHXCYHKB-NSCUHMNNSA-N -1 0 194.190 0.721 10 0 ACAERM COCc1n[n-]c(C)cc1=O 17111077 168197424 /nfs/dbraw/zinc/19/74/24/168197424.db2.gz LNQKDYVSAVNJKB-UHFFFAOYSA-N -1 0 154.169 0.225 10 0 ACAERM COCc1nc(C(=O)[O-])c(C)o1 51075543 168197445 /nfs/dbraw/zinc/19/74/45/168197445.db2.gz JJMSSZITLPFVES-UHFFFAOYSA-N -1 0 171.152 0.828 10 0 ACAERM COCc1nc(C)c(C(=O)[O-])c(C)n1 54836314 168197448 /nfs/dbraw/zinc/19/74/48/168197448.db2.gz PYMCTDYYDLXREZ-UHFFFAOYSA-N -1 0 196.206 0.938 10 0 ACAERM COCn1ccnc1C(=O)[O-] 39057848 168198022 /nfs/dbraw/zinc/19/80/22/168198022.db2.gz XFEFIWMLQUBMOH-UHFFFAOYSA-N -1 0 156.141 0.185 10 0 ACAERM COCc1nnsc1C(=O)[O-] 72416302 168198166 /nfs/dbraw/zinc/19/81/66/168198166.db2.gz OFQRJZDEDOGUSZ-UHFFFAOYSA-N -1 0 174.181 0.383 10 0 ACAERM COCc1ocnc1C(=O)[O-] 20444604 168198412 /nfs/dbraw/zinc/19/84/12/168198412.db2.gz SSRNEIUCTCGKAE-UHFFFAOYSA-N -1 0 157.125 0.519 10 0 ACAERM COCc1scnc1C(=O)[O-] 57354267 168198941 /nfs/dbraw/zinc/19/89/41/168198941.db2.gz WHQJQCNWQUBPNM-UHFFFAOYSA-N -1 0 173.193 0.988 10 0 ACAERM COCc1noc(CCC(=O)[O-])n1 45895131 168199297 /nfs/dbraw/zinc/19/92/97/168199297.db2.gz YMGGWJNTCMCBFD-UHFFFAOYSA-N -1 0 186.167 0.233 10 0 ACAERM CONC(=O)c1ncccc1C(=O)[O-] 40803841 168202195 /nfs/dbraw/zinc/20/21/95/168202195.db2.gz HJPZHDBSQKINRN-UHFFFAOYSA-N -1 0 196.162 0.071 10 0 ACAERM CONc1nc[n-]c2ncnc1-2 5758639 168202363 /nfs/dbraw/zinc/20/23/63/168202363.db2.gz HXTXFZYSIAHPTE-UHFFFAOYSA-N -1 0 165.156 0.326 10 0 ACAERM COP(=O)(CNCC(=O)[O-])OC 34534705 168202790 /nfs/dbraw/zinc/20/27/90/168202790.db2.gz KOTAWJKLIIWMMJ-UHFFFAOYSA-N -1 0 197.127 0.104 10 0 ACAERM CO[C@@H](C)[C@H](C)C(=O)[O-] 14489006 168204018 /nfs/dbraw/zinc/20/40/18/168204018.db2.gz BEGJUZBXLOOKOY-WHFBIAKZSA-N -1 0 132.159 0.742 10 0 ACAERM CO[C@@H](C)[C@@H](C)C(=O)[O-] 14489002 168204160 /nfs/dbraw/zinc/20/41/60/168204160.db2.gz BEGJUZBXLOOKOY-UHNVWZDZSA-N -1 0 132.159 0.742 10 0 ACAERM CO[C@@H]1C=C(Cl)C(=O)N1 34184747 168204427 /nfs/dbraw/zinc/20/44/27/168204427.db2.gz PXSORTYTPFBBLX-SCSAIBSYSA-N -1 0 147.561 0.211 10 0 ACAERM CO[C@@H]1C=C[C@@H](C(=O)[O-])C1 75528426 168205710 /nfs/dbraw/zinc/20/57/10/168205710.db2.gz ICOJIHHYDOEUBR-PHDIDXHHSA-N -1 0 142.154 0.662 10 0 ACAERM CO[C@@H]1CCC[C@@H](C(=O)[O-])O1 201391916 168206287 /nfs/dbraw/zinc/20/62/87/168206287.db2.gz GBFICKVKAFKQTC-WDSKDSINSA-N -1 0 160.169 0.613 10 0 ACAERM CO[C@@H]1C=C[C@H](C(=O)[O-])C1 75528432 168206484 /nfs/dbraw/zinc/20/64/84/168206484.db2.gz ICOJIHHYDOEUBR-NTSWFWBYSA-N -1 0 142.154 0.662 10 0 ACAERM CO[C@@H]1CCC[C@H](C(=O)[O-])O1 201391849 168206797 /nfs/dbraw/zinc/20/67/97/168206797.db2.gz GBFICKVKAFKQTC-RITPCOANSA-N -1 0 160.169 0.613 10 0 ACAERM CO[C@@H]1CCOC[C@H]1CC(=O)[O-] 82399496 168207549 /nfs/dbraw/zinc/20/75/49/168207549.db2.gz RIFQJUYYHSZPIX-RNFRBKRXSA-N -1 0 174.196 0.513 10 0 ACAERM CO[C@@H]1CC[C@](OC)(C(=O)[O-])O1 197572155 168208342 /nfs/dbraw/zinc/20/83/42/168208342.db2.gz MRNYLDFLQAVJTR-CAHLUQPWSA-N -1 0 176.168 0.197 10 0 ACAERM CO[C@@H]1CC[C@@](OC)(C(=O)[O-])O1 197572180 168208462 /nfs/dbraw/zinc/20/84/62/168208462.db2.gz MRNYLDFLQAVJTR-FSPLSTOPSA-N -1 0 176.168 0.197 10 0 ACAERM CO[C@@H]1CC[C@@H](C(=O)[O-])CO1 39066926 168208466 /nfs/dbraw/zinc/20/84/66/168208466.db2.gz KSNJMWUSUYKVTL-RITPCOANSA-N -1 0 160.169 0.470 10 0 ACAERM CO[C@@H]1CC[C@H](C(=O)[O-])CO1 39066924 168208684 /nfs/dbraw/zinc/20/86/84/168208684.db2.gz KSNJMWUSUYKVTL-WDSKDSINSA-N -1 0 160.169 0.470 10 0 ACAERM CO[C@@H]1CCOC[C@@H]1CC(=O)[O-] 82399494 168208926 /nfs/dbraw/zinc/20/89/26/168208926.db2.gz RIFQJUYYHSZPIX-NKWVEPMBSA-N -1 0 174.196 0.513 10 0 ACAERM CO[C@@H]1C[C@@H]1C(=O)[O-] 76570754 168210322 /nfs/dbraw/zinc/21/03/22/168210322.db2.gz LAWCUGGFTNCCKX-IUYQGCFVSA-N -1 0 116.116 0.106 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCCSC1 61588652 168211825 /nfs/dbraw/zinc/21/18/25/168211825.db2.gz IXZDUIJMOYASGV-ZETCQYMHSA-N -1 0 176.237 0.983 10 0 ACAERM CO[C@@](C)(C(=O)[O-])C(C)(C)O 75545288 168212013 /nfs/dbraw/zinc/21/20/13/168212013.db2.gz UQFCHJQGQWDJOX-ZETCQYMHSA-N -1 0 162.185 0.247 10 0 ACAERM CO[C@H](C(=O)[O-])c1cc(C)no1 75560689 168212238 /nfs/dbraw/zinc/21/22/38/168212238.db2.gz AJBIIXDPSANWIL-LURJTMIESA-N -1 0 171.152 0.755 10 0 ACAERM CO[C@@]1(C(C)C)OC(=O)C=C1[O-] 100268106 168212349 /nfs/dbraw/zinc/21/23/49/168212349.db2.gz PSZNAXARRJYBTK-QMMMGPOBSA-N -1 0 172.180 0.984 10 0 ACAERM CO[C@H](C)[C@H](C)C(=O)[O-] 14489008 168213083 /nfs/dbraw/zinc/21/30/83/168213083.db2.gz BEGJUZBXLOOKOY-CRCLSJGQSA-N -1 0 132.159 0.742 10 0 ACAERM CO[C@H](C)[C@@H](C)C(=O)[O-] 14489004 168213585 /nfs/dbraw/zinc/21/35/85/168213585.db2.gz BEGJUZBXLOOKOY-RFZPGFLSSA-N -1 0 132.159 0.742 10 0 ACAERM CO[C@H]1C=C[C@@H](C(=O)[O-])C1 75528421 168214977 /nfs/dbraw/zinc/21/49/77/168214977.db2.gz ICOJIHHYDOEUBR-RITPCOANSA-N -1 0 142.154 0.662 10 0 ACAERM CO[C@H]1C=C[C@H](C(=O)[O-])C1 75528429 168215255 /nfs/dbraw/zinc/21/52/55/168215255.db2.gz ICOJIHHYDOEUBR-WDSKDSINSA-N -1 0 142.154 0.662 10 0 ACAERM CO[C@H]1CCC[C@@H](C(=O)[O-])O1 201391953 168217001 /nfs/dbraw/zinc/21/70/01/168217001.db2.gz GBFICKVKAFKQTC-NTSWFWBYSA-N -1 0 160.169 0.613 10 0 ACAERM CO[C@H]1CCC[C@H](C(=O)[O-])O1 201391881 168217277 /nfs/dbraw/zinc/21/72/77/168217277.db2.gz GBFICKVKAFKQTC-PHDIDXHHSA-N -1 0 160.169 0.613 10 0 ACAERM CO[C@H]1CC[C@](OC)(C(=O)[O-])O1 197572166 168218143 /nfs/dbraw/zinc/21/81/43/168218143.db2.gz MRNYLDFLQAVJTR-IYSWYEEDSA-N -1 0 176.168 0.197 10 0 ACAERM CO[C@H]1CC[C@H](C(=O)[O-])CO1 39066925 168218260 /nfs/dbraw/zinc/21/82/60/168218260.db2.gz KSNJMWUSUYKVTL-NTSWFWBYSA-N -1 0 160.169 0.470 10 0 ACAERM CO[C@H]1CC[C@@](OC)(C(=O)[O-])O1 197572190 168219167 /nfs/dbraw/zinc/21/91/67/168219167.db2.gz MRNYLDFLQAVJTR-VDTYLAMSSA-N -1 0 176.168 0.197 10 0 ACAERM CO[C@H]1C[C@@H]1C(=O)[O-] 76570760 168219176 /nfs/dbraw/zinc/21/91/76/168219176.db2.gz LAWCUGGFTNCCKX-IMJSIDKUSA-N -1 0 116.116 0.106 10 0 ACAERM CO[C@H]1CCOC[C@H]1CC(=O)[O-] 82399497 168219219 /nfs/dbraw/zinc/21/92/19/168219219.db2.gz RIFQJUYYHSZPIX-RQJHMYQMSA-N -1 0 174.196 0.513 10 0 ACAERM CO[C@H]1CCOC[C@@H]1CC(=O)[O-] 82399495 168219447 /nfs/dbraw/zinc/21/94/47/168219447.db2.gz RIFQJUYYHSZPIX-BQBZGAKWSA-N -1 0 174.196 0.513 10 0 ACAERM CO[C@H]1CC[C@@H](C(=O)[O-])CO1 39066927 168219492 /nfs/dbraw/zinc/21/94/92/168219492.db2.gz KSNJMWUSUYKVTL-PHDIDXHHSA-N -1 0 160.169 0.470 10 0 ACAERM CO[C@H]1OCC[C@H]1C(=O)[O-] 95932241 168219957 /nfs/dbraw/zinc/21/99/57/168219957.db2.gz VVXIZFKICZFWHU-NJGYIYPDSA-N -1 0 146.142 0.080 10 0 ACAERM CO[C@H]1[C@@H](C(C)C)[C@H]1C(=O)[O-] 238386988 168220226 /nfs/dbraw/zinc/22/02/26/168220226.db2.gz KCCFKATXYGTEBQ-XVMARJQXSA-N -1 0 158.197 0.988 10 0 ACAERM CO[C@H]1C[C@H]1C(=O)[O-] 76570769 168220582 /nfs/dbraw/zinc/22/05/82/168220582.db2.gz LAWCUGGFTNCCKX-DMTCNVIQSA-N -1 0 116.116 0.106 10 0 ACAERM CO[C@H]1OCC[C@@H]1C(=O)[O-] 95932243 168220638 /nfs/dbraw/zinc/22/06/38/168220638.db2.gz VVXIZFKICZFWHU-XINAWCOVSA-N -1 0 146.142 0.080 10 0 ACAERM CO[C@H]1[C@@H](C(=O)[O-])[C@H]1C 76572708 168220673 /nfs/dbraw/zinc/22/06/73/168220673.db2.gz VABAXZUUMONCQC-MROZADKFSA-N -1 0 130.143 0.352 10 0 ACAERM CO[P@@](=O)([O-])C(C)=O 5167495 168221375 /nfs/dbraw/zinc/22/13/75/168221375.db2.gz QECABVMKPMRCRZ-UHFFFAOYSA-N -1 0 138.059 0.365 10 0 in-vitro,metabolite ACAERM CO[P@@H](=O)[O-] 56870972 168222217 /nfs/dbraw/zinc/22/22/17/168222217.db2.gz QCMYYKRYFNMIEC-UHFFFAOYSA-N -1 0 96.022 0.015 10 0 ACAERM CO[C@]1(C(=O)[O-])CCCSC1 61588651 168222273 /nfs/dbraw/zinc/22/22/73/168222273.db2.gz IXZDUIJMOYASGV-SSDOTTSWSA-N -1 0 176.237 0.983 10 0 ACAERM CO[C@](C)(C(=O)[O-])C(C)(C)O 75545286 168222312 /nfs/dbraw/zinc/22/23/12/168222312.db2.gz UQFCHJQGQWDJOX-SSDOTTSWSA-N -1 0 162.185 0.247 10 0 ACAERM CO[C@]1(C(C)C)OC(=O)C=C1[O-] 100268102 168222506 /nfs/dbraw/zinc/22/25/06/168222506.db2.gz PSZNAXARRJYBTK-MRVPVSSYSA-N -1 0 172.180 0.984 10 0 ACAERM COc1c(/C=C/C(=O)[O-])c(C)nn1C 20576170 168223647 /nfs/dbraw/zinc/22/36/47/168223647.db2.gz CDWGTSGRHHPPBP-SNAWJCMRSA-N -1 0 196.206 0.835 10 0 ACAERM COc1c(C(=O)[O-])occc1=O 107122459 168223838 /nfs/dbraw/zinc/22/38/38/168223838.db2.gz SPODPCIJFSPESI-UHFFFAOYSA-N -1 0 170.120 0.347 10 0 ACAERM COc1c(C)c(C(=O)[O-])nn1C 45929952 168224107 /nfs/dbraw/zinc/22/41/07/168224107.db2.gz MTDVHBJODMEAJN-UHFFFAOYSA-N -1 0 170.168 0.435 10 0 ACAERM COc1c(C)[nH]cc(C(=O)[O-])c1=O 82394633 168224132 /nfs/dbraw/zinc/22/41/32/168224132.db2.gz LWULXILWBXHCPF-UHFFFAOYSA-N -1 0 183.163 0.390 10 0 ACAERM COc1c(C)nn(C)c1C(=O)[O-] 39058862 168225191 /nfs/dbraw/zinc/22/51/91/168225191.db2.gz USBPFGRBQLFLFC-UHFFFAOYSA-N -1 0 170.168 0.435 10 0 ACAERM COc1c(CCC(=O)[O-])c(C)nn1C 83282613 168225654 /nfs/dbraw/zinc/22/56/54/168225654.db2.gz DCIWYXBKFBQFNB-UHFFFAOYSA-N -1 0 198.222 0.754 10 0 ACAERM COc1c(N)cc(C(=O)[O-])cc1O 26578766 168225789 /nfs/dbraw/zinc/22/57/89/168225789.db2.gz SSIDFDGMYIYYBS-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM COc1c(O)cc(CC(=O)[O-])cc1O 75600223 168227868 /nfs/dbraw/zinc/22/78/68/168227868.db2.gz KNMIXZBQDPYJOZ-UHFFFAOYSA-N -1 0 198.174 0.734 10 0 ACAERM COc1c(O)ccc(C(=O)[O-])c1O 33610224 168228089 /nfs/dbraw/zinc/22/80/89/168228089.db2.gz UWZZZMBHPRRQAB-UHFFFAOYSA-N -1 0 184.147 0.805 10 0 ACAERM COc1cc(C(=O)[O-])cc(C(C)=O)n1 95766131 168228412 /nfs/dbraw/zinc/22/84/12/168228412.db2.gz COBMMOPEYDGFOG-UHFFFAOYSA-N -1 0 195.174 0.991 10 0 ACAERM COc1cc(C(C)=O)nc(C(=O)[O-])c1 95766012 168228975 /nfs/dbraw/zinc/22/89/75/168228975.db2.gz NBNUAHVYLBLKHT-UHFFFAOYSA-N -1 0 195.174 0.991 10 0 ACAERM COc1cc(C(=O)[O-])c(OC)cn1 83275199 168229120 /nfs/dbraw/zinc/22/91/20/168229120.db2.gz POZIYGQCZRJKPJ-UHFFFAOYSA-N -1 0 183.163 0.797 10 0 ACAERM COc1cc(C(=O)[O-])cc(C=O)n1 82873172 168229135 /nfs/dbraw/zinc/22/91/35/168229135.db2.gz IONNHNIKVDXACL-UHFFFAOYSA-N -1 0 181.147 0.601 10 0 ACAERM COc1cc(C(=O)[O-])cc(=O)[nH]1 95766133 168229236 /nfs/dbraw/zinc/22/92/36/168229236.db2.gz BRQFRLWSMFJPEQ-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM COc1cc(C(=O)[O-])cc(N)n1 84233834 168229345 /nfs/dbraw/zinc/22/93/45/168229345.db2.gz VHXIYHFHQLLHNV-UHFFFAOYSA-N -1 0 168.152 0.371 10 0 ACAERM COc1cc(C(=O)[O-])c(O)c(C)n1 75576179 168229407 /nfs/dbraw/zinc/22/94/07/168229407.db2.gz NCPIPPWGBXJHNA-UHFFFAOYSA-N -1 0 183.163 0.802 10 0 ACAERM COc1cc(C(C)=O)cc(C(=O)[O-])n1 95765884 168229558 /nfs/dbraw/zinc/22/95/58/168229558.db2.gz SNHCKZCJUOIPEG-UHFFFAOYSA-N -1 0 195.174 0.991 10 0 ACAERM Cc1ccncc1[C@H](NC=O)C(=O)[O-] 135496807 343964147 /nfs/dbraw/zinc/96/41/47/343964147.db2.gz UEYAPOJWCIOEMG-QMMMGPOBSA-N -1 0 194.190 0.262 10 0 ACAERM COc1cc(CC(=O)[O-])nc(OC)c1 95767174 168231741 /nfs/dbraw/zinc/23/17/41/168231741.db2.gz PCMFAUXVZNZOFU-UHFFFAOYSA-N -1 0 197.190 0.726 10 0 ACAERM COc1cc(CC(=O)[O-])cc(F)n1 95762023 168231881 /nfs/dbraw/zinc/23/18/81/168231881.db2.gz VGLGBJAJJYZKTJ-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM COc1cc(CC(=O)[O-])c(O)cc1O 75600232 168231940 /nfs/dbraw/zinc/23/19/40/168231940.db2.gz KYRWQMLFBXAXLI-UHFFFAOYSA-N -1 0 198.174 0.734 10 0 ACAERM COc1cc(C=O)nc(C(=O)[O-])c1 95766010 168232219 /nfs/dbraw/zinc/23/22/19/168232219.db2.gz YRDWATZAVCIMBP-UHFFFAOYSA-N -1 0 181.147 0.601 10 0 ACAERM COc1cc(CC(=O)[O-])[nH]n1 82844927 168232244 /nfs/dbraw/zinc/23/22/44/168232244.db2.gz YHIRXIUJYQKUCU-UHFFFAOYSA-N -1 0 156.141 0.045 10 0 ACAERM COc1cc(C)nc(C(=O)[O-])n1 83270546 168232271 /nfs/dbraw/zinc/23/22/71/168232271.db2.gz LKSBWGAXXXJKPX-UHFFFAOYSA-N -1 0 168.152 0.492 10 0 ACAERM COc1cc(CC(=O)[O-])no1 45814100 168232273 /nfs/dbraw/zinc/23/22/73/168232273.db2.gz XBHLPBWFFPMUQV-UHFFFAOYSA-N -1 0 157.125 0.310 10 0 ACAERM COc1cc(CC(=O)[O-])cc(N)n1 95767501 168232512 /nfs/dbraw/zinc/23/25/12/168232512.db2.gz RTXCYWHAMGCUAO-UHFFFAOYSA-N -1 0 182.179 0.300 10 0 ACAERM COc1cc(C=O)nc(CC(=O)[O-])c1 95767359 168232526 /nfs/dbraw/zinc/23/25/26/168232526.db2.gz WANOHGUUHRCIAA-UHFFFAOYSA-N -1 0 195.174 0.530 10 0 ACAERM COc1cc(C=O)cc(CC(=O)[O-])n1 95767176 168232610 /nfs/dbraw/zinc/23/26/10/168232610.db2.gz LHAMNRBGNBCHDF-UHFFFAOYSA-N -1 0 195.174 0.530 10 0 ACAERM COc1cc(CC(=O)[O-])cc(OC)n1 83281635 168232643 /nfs/dbraw/zinc/23/26/43/168232643.db2.gz VUNXQFOQWKLXTF-UHFFFAOYSA-N -1 0 197.190 0.726 10 0 ACAERM COc1cc(CC(=O)[O-])oc(=O)c1 1734730 168232802 /nfs/dbraw/zinc/23/28/02/168232802.db2.gz PUODEBFDRWOVMA-UHFFFAOYSA-N -1 0 184.147 0.276 10 0 ACAERM COc1cc(CC(=O)[O-])cc(=O)[nH]1 95767508 168232809 /nfs/dbraw/zinc/23/28/09/168232809.db2.gz DXBWLGJCYKSMAP-UHFFFAOYSA-N -1 0 183.163 0.423 10 0 ACAERM COc1cc(C=O)cc(C(=O)[O-])n1 95765881 168232828 /nfs/dbraw/zinc/23/28/28/168232828.db2.gz PRLGXRGOWKJSPD-UHFFFAOYSA-N -1 0 181.147 0.601 10 0 ACAERM COc1cc(CC(=O)[O-])cc(C=O)n1 95767503 168233009 /nfs/dbraw/zinc/23/30/09/168233009.db2.gz NMAZVSGKVMDHRI-UHFFFAOYSA-N -1 0 195.174 0.530 10 0 ACAERM COc1cc(CC(=O)[O-])cc(N)c1O 39090620 168233101 /nfs/dbraw/zinc/23/31/01/168233101.db2.gz HQDBILAVZGTZNN-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1cc(CCC(=O)[O-])oc(=O)c1 36378688 168233169 /nfs/dbraw/zinc/23/31/69/168233169.db2.gz ANMIXQYGZDPTLJ-UHFFFAOYSA-N -1 0 198.174 0.666 10 0 ACAERM COc1cc(CO)cc(C(=O)[O-])c1O 20593723 168234174 /nfs/dbraw/zinc/23/41/74/168234174.db2.gz NTEPUOBWMDYMBK-UHFFFAOYSA-N -1 0 198.174 0.591 10 0 ACAERM COc1cc(F)cc(CC(=O)[O-])n1 95767238 168235039 /nfs/dbraw/zinc/23/50/39/168235039.db2.gz NYRAKKLTVFQLQZ-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM COc1cc(F)cc(C(=O)[O-])n1 95761213 168235160 /nfs/dbraw/zinc/23/51/60/168235160.db2.gz HNQWJCXFNZKNIV-UHFFFAOYSA-N -1 0 171.127 0.928 10 0 ACAERM COc1cc(F)ncc1C(=O)[O-] 83271594 168235452 /nfs/dbraw/zinc/23/54/52/168235452.db2.gz YFIXLJYJLQJSFE-UHFFFAOYSA-N -1 0 171.127 0.928 10 0 ACAERM COc1cc(F)nc(CC(=O)[O-])c1 95767052 168235563 /nfs/dbraw/zinc/23/55/63/168235563.db2.gz KTZGPNVIMBIYAP-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM COc1cc(N)c(N)cc1C(=O)[O-] 5141128 168236280 /nfs/dbraw/zinc/23/62/80/168236280.db2.gz LYFZXIXVTGAHSZ-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM COc1cc(F)nc(C(=O)[O-])c1 95761345 168236380 /nfs/dbraw/zinc/23/63/80/168236380.db2.gz KXMYPUVHSAMYDB-UHFFFAOYSA-N -1 0 171.127 0.928 10 0 ACAERM COc1cc(N)cc(CC(=O)[O-])c1 95763902 168236573 /nfs/dbraw/zinc/23/65/73/168236573.db2.gz GRZOMJJAKDJGJD-UHFFFAOYSA-N -1 0 181.191 0.905 10 0 ACAERM COc1cc(O)cc(C(=O)[O-])c1C=O 28641070 168236612 /nfs/dbraw/zinc/23/66/12/168236612.db2.gz IUOZSRREQSUYNI-UHFFFAOYSA-N -1 0 196.158 0.912 10 0 ACAERM COc1cc(O)c(C(=O)[O-])cc1O 13542703 168236759 /nfs/dbraw/zinc/23/67/59/168236759.db2.gz WEVRDXUYJDNLQE-UHFFFAOYSA-N -1 0 184.147 0.805 10 0 ACAERM COc1cc(N)oc1CC(=O)[O-] 107100663 168236857 /nfs/dbraw/zinc/23/68/57/168236857.db2.gz CMFNIIKPMGVBCC-UHFFFAOYSA-N -1 0 171.152 0.498 10 0 ACAERM COc1cc(N)ccc1[C@@H](O)C(=O)[O-] 76163331 168236858 /nfs/dbraw/zinc/23/68/58/168236858.db2.gz YYJJWITZZZIWRF-MRVPVSSYSA-N -1 0 197.190 0.395 10 0 ACAERM COc1cc(N)cc(CC(=O)[O-])n1 95767173 168237021 /nfs/dbraw/zinc/23/70/21/168237021.db2.gz QNJIVIASZWLJJL-UHFFFAOYSA-N -1 0 182.179 0.300 10 0 ACAERM COc1cc(=O)cc(CC(=O)[O-])[nH]1 95767184 168237259 /nfs/dbraw/zinc/23/72/59/168237259.db2.gz NADFIPMPZZTSDO-UHFFFAOYSA-N -1 0 183.163 0.423 10 0 ACAERM COc1cc(N)ccc1[C@H](O)C(=O)[O-] 76163330 168237407 /nfs/dbraw/zinc/23/74/07/168237407.db2.gz YYJJWITZZZIWRF-QMMMGPOBSA-N -1 0 197.190 0.395 10 0 ACAERM COc1cc(N)cnc1NCC(=O)[O-] 76982574 168237473 /nfs/dbraw/zinc/23/74/73/168237473.db2.gz DSOMCBPPNXHFTF-UHFFFAOYSA-N -1 0 197.194 0.169 10 0 ACAERM COc1cc(N)ccc1C(=O)C(=O)[O-] 75865864 168237565 /nfs/dbraw/zinc/23/75/65/168237565.db2.gz CQZISTVBKPZBJB-UHFFFAOYSA-N -1 0 195.174 0.545 10 0 ACAERM COc1cc(=O)c(C(=O)[O-])c[nH]1 95761219 168237645 /nfs/dbraw/zinc/23/76/45/168237645.db2.gz NWARLFONARUNLX-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM COc1cc(=O)cc(C(=O)[O-])[nH]1 95763720 168237781 /nfs/dbraw/zinc/23/77/81/168237781.db2.gz FQZZQZDNFIXEIL-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM COc1cc(O)c(C(=O)[O-])c(O)c1 3978493 168237943 /nfs/dbraw/zinc/23/79/43/168237943.db2.gz FMWLFUMFGLGSCD-UHFFFAOYSA-N -1 0 184.147 0.805 10 0 ACAERM COc1cc(C(=O)[O-])[nH]c(=O)c1 95766014 168238456 /nfs/dbraw/zinc/23/84/56/168238456.db2.gz HWCLSCWVELRRKP-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM COc1cc([C@@H](C)C(=O)[O-])nc(C)n1 83280986 168238562 /nfs/dbraw/zinc/23/85/62/168238562.db2.gz BNTCFNMBSOVQSX-RXMQYKEDSA-N -1 0 196.206 0.982 10 0 ACAERM COc1cc([C@H](C)C(=O)[O-])ncn1 83274624 168238790 /nfs/dbraw/zinc/23/87/90/168238790.db2.gz SXNQLCHIIVOCJR-YFKPBYRVSA-N -1 0 182.179 0.673 10 0 ACAERM COc1cc(CC(=O)[O-])[nH]c(=O)c1 95767368 168238797 /nfs/dbraw/zinc/23/87/97/168238797.db2.gz ORAASYMFGIIIDP-UHFFFAOYSA-N -1 0 183.163 0.423 10 0 ACAERM COc1cc(OC)nc(CC(=O)[O-])n1 39121045 168238853 /nfs/dbraw/zinc/23/88/53/168238853.db2.gz VSESBYPJTBMGJK-UHFFFAOYSA-N -1 0 198.178 0.121 10 0 ACAERM COc1cc(OC)nc(NC(=O)[O-])n1 39121201 168239287 /nfs/dbraw/zinc/23/92/87/168239287.db2.gz LVTUHHUARVWVOF-UHFFFAOYSA-N -1 0 199.166 0.584 10 0 ACAERM COc1cc([C@H](C)C(=O)[O-])nc(C)n1 83280987 168239450 /nfs/dbraw/zinc/23/94/50/168239450.db2.gz BNTCFNMBSOVQSX-YFKPBYRVSA-N -1 0 196.206 0.982 10 0 ACAERM COc1cc([C@@H](C)C(=O)[O-])ncn1 83274625 168239492 /nfs/dbraw/zinc/23/94/92/168239492.db2.gz SXNQLCHIIVOCJR-RXMQYKEDSA-N -1 0 182.179 0.673 10 0 ACAERM COc1cc(OC2CCC2)[n-]c(=O)n1 39121190 168239661 /nfs/dbraw/zinc/23/96/61/168239661.db2.gz NVGSMUWBKXMRMF-UHFFFAOYSA-N -1 0 196.206 0.710 10 0 ACAERM COc1cc[n+]([O-])c(C(=O)[O-])c1 39349043 168242331 /nfs/dbraw/zinc/24/23/31/168242331.db2.gz PQHFSGJGNCPPBZ-UHFFFAOYSA-N -1 0 169.136 0.027 10 0 ACAERM COc1cc[n+]([O-])cc1C(=O)[O-] 247836907 168242986 /nfs/dbraw/zinc/24/29/86/168242986.db2.gz JLFLADUINBRNFO-UHFFFAOYSA-N -1 0 169.136 0.027 10 0 ACAERM COc1ccc(C(=O)C(=O)[O-])c(N)c1 75865866 168243705 /nfs/dbraw/zinc/24/37/05/168243705.db2.gz QLAXTXNWYFUVQZ-UHFFFAOYSA-N -1 0 195.174 0.545 10 0 ACAERM COc1ccc(C(=O)[O-])c(N)c1N 75575851 168245569 /nfs/dbraw/zinc/24/55/69/168245569.db2.gz IXQMOKZMBISNTI-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM COc1ccc(C(=O)[O-])[n+]([O-])c1 39058741 168246246 /nfs/dbraw/zinc/24/62/46/168246246.db2.gz HNECTAFOTJRYIF-UHFFFAOYSA-N -1 0 169.136 0.027 10 0 ACAERM COc1ccc(CC(=O)[O-])nn1 82853369 168249988 /nfs/dbraw/zinc/24/99/88/168249988.db2.gz BHQOOTOOUQHTQA-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM COc1ccc(CO)c(C(=O)[O-])c1 66325739 168251402 /nfs/dbraw/zinc/25/14/02/168251402.db2.gz ZJJVNQSJXSXQJV-UHFFFAOYSA-N -1 0 182.175 0.886 10 0 ACAERM COc1ccc(N)c(OC)c1C(=O)[O-] 62350558 168253710 /nfs/dbraw/zinc/25/37/10/168253710.db2.gz KASIVFNHAISIEQ-UHFFFAOYSA-N -1 0 197.190 0.984 10 0 ACAERM COc1ccc(NC(=O)C(=O)[O-])cn1 35320558 168254095 /nfs/dbraw/zinc/25/40/95/168254095.db2.gz MULJARVULQDBFD-UHFFFAOYSA-N -1 0 196.162 0.113 10 0 ACAERM COc1ccc(N)cc1OCC(=O)[O-] 40907158 168254161 /nfs/dbraw/zinc/25/41/61/168254161.db2.gz UDWAUYUUXPUHIV-UHFFFAOYSA-N -1 0 197.190 0.741 10 0 ACAERM COc1ccc(N)c(C(=O)[O-])c1OC 36404811 168254182 /nfs/dbraw/zinc/25/41/82/168254182.db2.gz LPDRGWOTVNVWNE-UHFFFAOYSA-N -1 0 197.190 0.984 10 0 ACAERM COc1ccc(N)c(C(=O)C(=O)[O-])c1 39090538 168254637 /nfs/dbraw/zinc/25/46/37/168254637.db2.gz JPCLZYQOVNOPKN-UHFFFAOYSA-N -1 0 195.174 0.545 10 0 ACAERM COc1ccc(NCC(=O)[O-])cn1 20376234 168255457 /nfs/dbraw/zinc/25/54/57/168255457.db2.gz AEKOZCFOBLFIOY-UHFFFAOYSA-N -1 0 182.179 0.587 10 0 ACAERM COc1ccc(OCC(=O)[O-])c(N)c1 40907153 168255964 /nfs/dbraw/zinc/25/59/64/168255964.db2.gz JFUBAYPBWYFONJ-UHFFFAOYSA-N -1 0 197.190 0.741 10 0 ACAERM COc1ccc([C@@H](O)C(=O)[O-])c(N)c1 76163333 168258505 /nfs/dbraw/zinc/25/85/05/168258505.db2.gz ANWKYKGSEGSFDW-MRVPVSSYSA-N -1 0 197.190 0.395 10 0 ACAERM COc1ccc([C@H](O)C(=O)[O-])c(N)c1 76163332 168259357 /nfs/dbraw/zinc/25/93/57/168259357.db2.gz ANWKYKGSEGSFDW-QMMMGPOBSA-N -1 0 197.190 0.395 10 0 ACAERM COc1ccc([P@@H](=O)[O-])cc1 3958321 168260328 /nfs/dbraw/zinc/26/03/28/168260328.db2.gz VWEAZVFNLFJJSV-UHFFFAOYSA-N -1 0 172.120 0.788 10 0 ACAERM COc1ccc2cc(=O)[n-]nc2c1 95930098 168265194 /nfs/dbraw/zinc/26/51/94/168265194.db2.gz JFGDYCNIGSSGPL-UHFFFAOYSA-N -1 0 176.175 0.932 10 0 ACAERM COc1cccc([C@](C)(O)C(=O)[O-])c1 2547715 168271977 /nfs/dbraw/zinc/27/19/77/168271977.db2.gz CPWQLKNMLGVORT-JTQLQIEISA-N -1 0 196.202 0.987 10 0 ACAERM COc1cccc([C@@](C)(O)C(=O)[O-])c1 2547716 168272491 /nfs/dbraw/zinc/27/24/91/168272491.db2.gz CPWQLKNMLGVORT-SNVBAGLBSA-N -1 0 196.202 0.987 10 0 ACAERM COc1cccn([C@@H](C)C(=O)[O-])c1=O 36222728 168277745 /nfs/dbraw/zinc/27/77/45/168277745.db2.gz SRZPLXSAKRCVSZ-LURJTMIESA-N -1 0 197.190 0.503 10 0 ACAERM COc1ccnc(C(=O)[O-])c1CO 39090139 168277983 /nfs/dbraw/zinc/27/79/83/168277983.db2.gz IKAHSMLIQBBOQQ-UHFFFAOYSA-N -1 0 183.163 0.281 10 0 ACAERM COc1cccn([C@H](C)C(=O)[O-])c1=O 36222729 168278507 /nfs/dbraw/zinc/27/85/07/168278507.db2.gz SRZPLXSAKRCVSZ-ZCFIWIBFSA-N -1 0 197.190 0.503 10 0 ACAERM COc1ccccc1[C@](C)(O)C(=O)[O-] 2547732 168278516 /nfs/dbraw/zinc/27/85/16/168278516.db2.gz NJTDBNHQZPMBPR-JTQLQIEISA-N -1 0 196.202 0.987 10 0 ACAERM COc1ccccc1[C@@](C)(O)C(=O)[O-] 2547733 168278780 /nfs/dbraw/zinc/27/87/80/168278780.db2.gz NJTDBNHQZPMBPR-SNVBAGLBSA-N -1 0 196.202 0.987 10 0 ACAERM COc1cnc(CC(=O)[O-])cn1 95761722 168279350 /nfs/dbraw/zinc/27/93/50/168279350.db2.gz YSBSYSCFWCCLQG-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM COc1cnc(Cl)c(C(=O)[O-])n1 95762382 168279494 /nfs/dbraw/zinc/27/94/94/168279494.db2.gz KBLLDLUTGMTULS-UHFFFAOYSA-N -1 0 188.570 0.837 10 0 ACAERM COc1c[nH]c(CC(=O)[O-])cc1=O 71973385 168279500 /nfs/dbraw/zinc/27/95/00/168279500.db2.gz BTBDJAWPZLWTBQ-UHFFFAOYSA-N -1 0 183.163 0.423 10 0 ACAERM COc1ccnc(CC(=O)[O-])n1 95757321 168279552 /nfs/dbraw/zinc/27/95/52/168279552.db2.gz WIPMNTHZNKUVNV-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM COc1c[nH+]c(C(=O)[O-])c([O-])c1 39058740 168279709 /nfs/dbraw/zinc/27/97/09/168279709.db2.gz FJLFSSDXAARKCS-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM COc1cnc(C=O)cc1C(=O)[O-] 82873174 168279885 /nfs/dbraw/zinc/27/98/85/168279885.db2.gz UDORJWJYUVKQNV-UHFFFAOYSA-N -1 0 181.147 0.601 10 0 ACAERM COc1ccnc2noc(C(=O)[O-])c12 82387677 168279965 /nfs/dbraw/zinc/27/99/65/168279965.db2.gz QQKFQNLETPDIHA-UHFFFAOYSA-N -1 0 194.146 0.930 10 0 ACAERM COc1cnc(C(=O)[O-])c(OC)c1 95763655 168279980 /nfs/dbraw/zinc/27/99/80/168279980.db2.gz ZKRPAWQHVPWLTQ-UHFFFAOYSA-N -1 0 183.163 0.797 10 0 ACAERM COc1cnc2noc(C(=O)[O-])c2c1 82387676 168281190 /nfs/dbraw/zinc/28/11/90/168281190.db2.gz IJWLBTVTYAQQRI-UHFFFAOYSA-N -1 0 194.146 0.930 10 0 ACAERM COc1coc(C(=O)[O-])c1 39409620 168281642 /nfs/dbraw/zinc/28/16/42/168281642.db2.gz VPXOEJQDBKBIBP-UHFFFAOYSA-N -1 0 142.110 0.986 10 0 ACAERM COc1coc(/C=C\C(=O)[O-])cc1=O 6166226 168281695 /nfs/dbraw/zinc/28/16/95/168281695.db2.gz JBPBZBHBRQKHLA-IHWYPQMZSA-N -1 0 196.158 0.746 10 0 ACAERM COc1c[n-]nc(Cl)c1=O 75544785 168281782 /nfs/dbraw/zinc/28/17/82/168281782.db2.gz QBNBJNUTHRGECF-UHFFFAOYSA-N -1 0 160.560 0.844 10 0 ACAERM COc1cnc(N)c(C(=O)[O-])c1 95769047 168281800 /nfs/dbraw/zinc/28/18/00/168281800.db2.gz BWSOMNPZQKEHOM-UHFFFAOYSA-N -1 0 168.152 0.371 10 0 ACAERM COc1cncnc1CC(=O)[O-] 83270553 168281887 /nfs/dbraw/zinc/28/18/87/168281887.db2.gz OHDZJQWSRUQWLF-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM COc1cnn(C)c1C(=O)[O-] 26422138 168282136 /nfs/dbraw/zinc/28/21/36/168282136.db2.gz MTCFHHJNRCHACG-UHFFFAOYSA-N -1 0 156.141 0.127 10 0 ACAERM COc1cnc(Cl)[n-]c1=O 34454913 168282137 /nfs/dbraw/zinc/28/21/37/168282137.db2.gz QFYBRHZPMJKBMX-UHFFFAOYSA-N -1 0 160.560 0.844 10 0 ACAERM COc1[n-]c(=O)nc2ccccc12 19801558 168282528 /nfs/dbraw/zinc/28/25/28/168282528.db2.gz GTTQSXXYWQICET-UHFFFAOYSA-N -1 0 176.175 0.932 10 0 ACAERM COc1nc(C(=O)[O-])cn1C 84238797 168282643 /nfs/dbraw/zinc/28/26/43/168282643.db2.gz UVHHQHOUYJQQLR-UHFFFAOYSA-N -1 0 156.141 0.127 10 0 ACAERM COc1nc(C)nc(C(=O)[O-])c1C 83274644 168282684 /nfs/dbraw/zinc/28/26/84/168282684.db2.gz IDJAVDUWOREPGY-UHFFFAOYSA-N -1 0 182.179 0.800 10 0 ACAERM COc1n[n-]c(=S)n1C 33845416 168282922 /nfs/dbraw/zinc/28/29/22/168282922.db2.gz WELFUOOTALHGAZ-UHFFFAOYSA-N -1 0 145.187 0.486 10 0 ACAERM COc1nc(C)nc(C)c1C(=O)[O-] 82395463 168282927 /nfs/dbraw/zinc/28/29/27/168282927.db2.gz YYZUCNOUAASZGB-UHFFFAOYSA-N -1 0 182.179 0.800 10 0 ACAERM COc1nc(C(=O)[O-])cs1 82850047 168283151 /nfs/dbraw/zinc/28/31/51/168283151.db2.gz HBFFUCRUIKBOGB-UHFFFAOYSA-N -1 0 159.166 0.850 10 0 ACAERM COc1nc(O)c(C)c(=O)[n-]1 113460145 168284069 /nfs/dbraw/zinc/28/40/69/168284069.db2.gz MCLDQRYNTZQRPL-UHFFFAOYSA-N -1 0 156.141 0.205 10 0 ACAERM COc1nc(NCC(=O)[O-])ccc1N 51040339 168284141 /nfs/dbraw/zinc/28/41/41/168284141.db2.gz GFAHFNIPVGKDGQ-UHFFFAOYSA-N -1 0 197.194 0.169 10 0 ACAERM COc1nc(Cl)cnc1C(=O)[O-] 95642454 168284901 /nfs/dbraw/zinc/28/49/01/168284901.db2.gz HWUNQKPRZHEORJ-UHFFFAOYSA-N -1 0 188.570 0.837 10 0 ACAERM COc1nc(N(C)C)ncc1C(=O)[O-] 39307174 168284982 /nfs/dbraw/zinc/28/49/82/168284982.db2.gz XCQKZZQFFMOPPM-UHFFFAOYSA-N -1 0 197.194 0.249 10 0 in-vitro ACAERM COc1nc(OC)c(C)c(=O)[n-]1 39121070 168285087 /nfs/dbraw/zinc/28/50/87/168285087.db2.gz WSKLRHZAIHGLDW-UHFFFAOYSA-N -1 0 170.168 0.508 10 0 ACAERM COc1nc[n-]c(=O)c1Cl 25492772 168285748 /nfs/dbraw/zinc/28/57/48/168285748.db2.gz RLUNKVUIMJTBJY-UHFFFAOYSA-N -1 0 160.560 0.432 10 0 ACAERM COc1ncc(C(=O)[O-])n1C 39057878 168285782 /nfs/dbraw/zinc/28/57/82/168285782.db2.gz VZARVQJLBSTIIJ-UHFFFAOYSA-N -1 0 156.141 0.127 10 0 ACAERM COc1ncc(C(=O)[O-])cc1N 95774248 168286622 /nfs/dbraw/zinc/28/66/22/168286622.db2.gz BCNYUXSMWLYJDQ-UHFFFAOYSA-N -1 0 168.152 0.371 10 0 ACAERM COc1ncc2c(C(=O)[O-])onc2n1 82386898 168287129 /nfs/dbraw/zinc/28/71/29/168287129.db2.gz FPKHAQIVSLOPFG-UHFFFAOYSA-N -1 0 195.134 0.325 10 0 ACAERM COc1ncc(C)c(=O)[n-]1 13520182 168287225 /nfs/dbraw/zinc/28/72/25/168287225.db2.gz FLEYOQDGUUJNHI-UHFFFAOYSA-N -1 0 140.142 0.087 10 0 ACAERM COc1ncnc(C)c1/C=C/C(=O)[O-] 75595682 168288255 /nfs/dbraw/zinc/28/82/55/168288255.db2.gz OEIUGCGXHLIQPD-ONEGZZNKSA-N -1 0 194.190 0.891 10 0 ACAERM COc1[nH]ccc(=O)c1C(=O)[O-] 95761221 168288313 /nfs/dbraw/zinc/28/83/13/168288313.db2.gz NLNMYQGJNCJMCH-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM COc1ncnc(CC(=O)[O-])c1C 83274641 168289001 /nfs/dbraw/zinc/28/90/01/168289001.db2.gz LPSMFJFDSFDIBK-UHFFFAOYSA-N -1 0 182.179 0.421 10 0 ACAERM COc1ncncc1[C@@H](C)C(=O)[O-] 83274627 168289526 /nfs/dbraw/zinc/28/95/26/168289526.db2.gz ZFZSPHNOKGEWKQ-RXMQYKEDSA-N -1 0 182.179 0.673 10 0 ACAERM COc1ncncc1CC(=O)[O-] 75085374 168289545 /nfs/dbraw/zinc/28/95/45/168289545.db2.gz VPXWTQQAJBSPQK-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM COc1nsnc1C(=O)[O-] 14980378 168289697 /nfs/dbraw/zinc/28/96/97/168289697.db2.gz BIGFTKUERGTAPT-UHFFFAOYSA-N -1 0 160.154 0.245 10 0 ACAERM COc1nnccc1C(=O)[O-] 82842871 168289796 /nfs/dbraw/zinc/28/97/96/168289796.db2.gz DTZCQRAHVFOABE-UHFFFAOYSA-N -1 0 154.125 0.183 10 0 ACAERM COc1nnc(C)c(C)c1C(=O)[O-] 54552776 168289817 /nfs/dbraw/zinc/28/98/17/168289817.db2.gz XCLCBIMHEFXOSQ-UHFFFAOYSA-N -1 0 182.179 0.800 10 0 ACAERM COc1nnc(C)cc1C(=O)[O-] 82853342 168289819 /nfs/dbraw/zinc/28/98/19/168289819.db2.gz LSPZAJCEEGYCCN-UHFFFAOYSA-N -1 0 168.152 0.492 10 0 ACAERM COc1onc(C)c1C(=O)[O-] 39112999 168289960 /nfs/dbraw/zinc/28/99/60/168289960.db2.gz FASXICSJKOGZRG-UHFFFAOYSA-N -1 0 157.125 0.690 10 0 ACAERM COc1ncncc1[C@H](C)C(=O)[O-] 83274626 168290055 /nfs/dbraw/zinc/29/00/55/168290055.db2.gz ZFZSPHNOKGEWKQ-YFKPBYRVSA-N -1 0 182.179 0.673 10 0 ACAERM COc1nnc(Cl)cc1C(=O)[O-] 82880830 168290624 /nfs/dbraw/zinc/29/06/24/168290624.db2.gz VWYMJVZNGAPQNR-UHFFFAOYSA-N -1 0 188.570 0.837 10 0 ACAERM COc1n[nH]cc2cc(C(=O)[O-])nc1-2 82388494 168290938 /nfs/dbraw/zinc/29/09/38/168290938.db2.gz KRUZLTOPZXEMMQ-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM CS(=O)(=O)CCC1(C(=O)[O-])CC1 82891233 168291413 /nfs/dbraw/zinc/29/14/13/168291413.db2.gz YIZLOCZGPYZCSH-UHFFFAOYSA-N -1 0 192.236 0.286 10 0 ACAERM CS(=O)(=O)CCCCCC(=O)[O-] 34503785 168292321 /nfs/dbraw/zinc/29/23/21/168292321.db2.gz DNNHQFTYOYWXEZ-UHFFFAOYSA-N -1 0 194.252 0.676 10 0 ACAERM CS(=O)(=O)CCCCC(=O)[O-] 14589135 168292750 /nfs/dbraw/zinc/29/27/50/168292750.db2.gz MIPAENIMPBUWFG-UHFFFAOYSA-N -1 0 180.225 0.286 10 0 ACAERM CS(=O)(=O)c1ccc([O-])cn1 59758184 168295094 /nfs/dbraw/zinc/29/50/94/168295094.db2.gz RUZWYUXFBQWVLS-UHFFFAOYSA-N -1 0 173.193 0.191 10 0 ACAERM CS(=O)(=O)c1cc[nH]c1C(=O)[O-] 82391095 168295732 /nfs/dbraw/zinc/29/57/32/168295732.db2.gz DFMXVQFVIIJRNH-UHFFFAOYSA-N -1 0 189.192 0.116 10 0 ACAERM CSC(=S)NCCC(=O)[O-] 139283970 168296604 /nfs/dbraw/zinc/29/66/04/168296604.db2.gz PBBKFUOGKZPENI-UHFFFAOYSA-N -1 0 179.266 0.699 10 0 ACAERM CSC1=N[C@@H](C(=O)[O-])CC1 34290212 168298066 /nfs/dbraw/zinc/29/80/66/168298066.db2.gz PDVLNYBNRCYQME-SCSAIBSYSA-N -1 0 159.210 0.995 10 0 ACAERM CSCC(=O)C(=O)[O-] 13542424 168298190 /nfs/dbraw/zinc/29/81/90/168298190.db2.gz ASZYUMDOLKFVGW-UHFFFAOYSA-N -1 0 134.156 0.003 10 0 ACAERM CSCC(=O)N[C@@H](C)CC(=O)[O-] 37412585 168298566 /nfs/dbraw/zinc/29/85/66/168298566.db2.gz GIBSSJVXHQKCFW-YFKPBYRVSA-N -1 0 191.252 0.329 10 0 ACAERM CSC1=N[C@H](C(=O)[O-])CC1 34290211 168299169 /nfs/dbraw/zinc/29/91/69/168299169.db2.gz PDVLNYBNRCYQME-BYPYZUCNSA-N -1 0 159.210 0.995 10 0 ACAERM CSCC[C@@H](NO)C(=O)[O-] 34380709 168301745 /nfs/dbraw/zinc/30/17/45/168301745.db2.gz KFSJYZYQSZKRRQ-SCSAIBSYSA-N -1 0 165.214 0.172 10 0 ACAERM CSCC[C@@H]([NH3+])P(=O)([O-])[O-] 12501655 168302054 /nfs/dbraw/zinc/30/20/54/168302054.db2.gz XKCSXHUCPYVQIW-BYPYZUCNSA-N -1 0 185.185 0.202 10 0 ACAERM CSCC[C@H]([NH3+])P(=O)([O-])[O-] 2047314 168302071 /nfs/dbraw/zinc/30/20/71/168302071.db2.gz XKCSXHUCPYVQIW-SCSAIBSYSA-N -1 0 185.185 0.202 10 0 in-vivo ACAERM CSCC[C@H](O)CC(=O)[O-] 52249156 168302220 /nfs/dbraw/zinc/30/22/20/168302220.db2.gz GSKBRSYYWPTGJO-YFKPBYRVSA-N -1 0 164.226 0.575 10 0 ACAERM CSC[C@@H]1CC[C@H](C(=O)[O-])O1 51394251 168302771 /nfs/dbraw/zinc/30/27/71/168302771.db2.gz IOUBIEPDEJNEEV-NTSWFWBYSA-N -1 0 176.237 0.982 10 0 ACAERM CSCC[C@@H](O)CC(=O)[O-] 2507589 168303136 /nfs/dbraw/zinc/30/31/36/168303136.db2.gz GSKBRSYYWPTGJO-RXMQYKEDSA-N -1 0 164.226 0.575 10 0 ACAERM CSC[C@@H]1CC[C@@H](C(=O)[O-])O1 51394253 168303503 /nfs/dbraw/zinc/30/35/03/168303503.db2.gz IOUBIEPDEJNEEV-WDSKDSINSA-N -1 0 176.237 0.982 10 0 ACAERM CSCC[C@H](NO)C(=O)[O-] 34380707 168303663 /nfs/dbraw/zinc/30/36/63/168303663.db2.gz KFSJYZYQSZKRRQ-BYPYZUCNSA-N -1 0 165.214 0.172 10 0 ACAERM CSCc1nc(C(=O)[O-])c[nH]1 54497270 168304426 /nfs/dbraw/zinc/30/44/26/168304426.db2.gz ZMNCYZCURUZNGU-UHFFFAOYSA-N -1 0 172.209 0.971 10 0 ACAERM CSC[C@H]1CC[C@H](C(=O)[O-])O1 51394252 168304489 /nfs/dbraw/zinc/30/44/89/168304489.db2.gz IOUBIEPDEJNEEV-PHDIDXHHSA-N -1 0 176.237 0.982 10 0 ACAERM CSC[C@](C)(O)C(=O)[O-] 70713505 168304997 /nfs/dbraw/zinc/30/49/97/168304997.db2.gz AXNYREQIPYCHDE-YFKPBYRVSA-N -1 0 150.199 0.185 10 0 ACAERM CSCc1cc(C(=O)[O-])n[nH]1 6718937 168305294 /nfs/dbraw/zinc/30/52/94/168305294.db2.gz POAJZJIIPONBQZ-UHFFFAOYSA-N -1 0 172.209 0.971 10 0 ACAERM CSC[C@@](C)(O)C(=O)[O-] 70713504 168305348 /nfs/dbraw/zinc/30/53/48/168305348.db2.gz AXNYREQIPYCHDE-RXMQYKEDSA-N -1 0 150.199 0.185 10 0 ACAERM CSC[C@H]1CC[C@@H](C(=O)[O-])O1 51394254 168305376 /nfs/dbraw/zinc/30/53/76/168305376.db2.gz IOUBIEPDEJNEEV-RITPCOANSA-N -1 0 176.237 0.982 10 0 ACAERM CSCc1noc(CC(=O)[O-])n1 54494234 168306730 /nfs/dbraw/zinc/30/67/30/168306730.db2.gz GRBZIFLAOXNVPY-UHFFFAOYSA-N -1 0 188.208 0.560 10 0 ACAERM CSc1cc(C(=O)[O-])[nH]c(=O)n1 1677180 168309876 /nfs/dbraw/zinc/30/98/76/168309876.db2.gz VIWTZHOQERMFNI-UHFFFAOYSA-N -1 0 186.192 0.190 10 0 ACAERM CSc1ccc(C(=O)[O-])nn1 38063451 168310801 /nfs/dbraw/zinc/31/08/01/168310801.db2.gz HNDGKCCVVLYJDF-UHFFFAOYSA-N -1 0 170.193 0.897 10 0 ACAERM CSc1cncnc1C(=O)[O-] 95930014 168313793 /nfs/dbraw/zinc/31/37/93/168313793.db2.gz KCDDNVWQBDEWDP-UHFFFAOYSA-N -1 0 170.193 0.897 10 0 ACAERM CSc1[nH]nc(NN)c1C(=O)[O-] 39083358 168314495 /nfs/dbraw/zinc/31/44/95/168314495.db2.gz HVGYAACKPUDNCC-UHFFFAOYSA-N -1 0 188.212 0.115 10 0 ACAERM CSc1nc2nn(C)nc2c(=O)[n-]1 9556683 168314557 /nfs/dbraw/zinc/31/45/57/168314557.db2.gz UWJKFAFQNCSWSW-UHFFFAOYSA-N -1 0 197.223 0.186 10 0 ACAERM CSc1nc(=S)c(N)n[n-]1 196245989 168314677 /nfs/dbraw/zinc/31/46/77/168314677.db2.gz GCYXITIYCXGSDN-UHFFFAOYSA-N -1 0 174.254 0.838 10 0 ACAERM CSc1[n-]c(=O)nc2c1ncn2C 205400760 168315313 /nfs/dbraw/zinc/31/53/13/168315313.db2.gz MWWAVCLYIGGVQM-UHFFFAOYSA-N -1 0 196.235 0.379 10 0 ACAERM CSc1nc2cnnc-2c(O)[n-]1 89211881 168315335 /nfs/dbraw/zinc/31/53/35/168315335.db2.gz VOOMWGFYKCFSEJ-UHFFFAOYSA-N -1 0 182.208 0.780 10 0 ACAERM CSc1ncc(CC(=O)[O-])cn1 82877013 168315596 /nfs/dbraw/zinc/31/55/96/168315596.db2.gz ZBOYYBZQXVWQHQ-UHFFFAOYSA-N -1 0 184.220 0.826 10 0 ACAERM CSc1nccc(CC(=O)[O-])n1 82877011 168315653 /nfs/dbraw/zinc/31/56/53/168315653.db2.gz XYSLBMOCEIKYCS-UHFFFAOYSA-N -1 0 184.220 0.826 10 0 in-vitro ACAERM CSc1nnc(C(=O)[O-])o1 39058149 168315867 /nfs/dbraw/zinc/31/58/67/168315867.db2.gz VPYIKKOJVNQLNA-UHFFFAOYSA-N -1 0 160.154 0.490 10 0 ACAERM CSc1nnc(C(=O)[O-])n1C 75852147 168315984 /nfs/dbraw/zinc/31/59/84/168315984.db2.gz UWMVUUWSARNGKO-UHFFFAOYSA-N -1 0 173.197 0.235 10 0 ACAERM CSc1nn(CCF)c(=O)[n-]1 306348369 168316153 /nfs/dbraw/zinc/31/61/53/168316153.db2.gz HANUTEUNNIRSCC-UHFFFAOYSA-N -1 0 177.204 0.263 10 0 ACAERM CSc1ncn(C)c1C(=O)[O-] 39255319 168316399 /nfs/dbraw/zinc/31/63/99/168316399.db2.gz FZGLBCYLRDYPHH-UHFFFAOYSA-N -1 0 172.209 0.840 10 0 ACAERM CSc1ncncc1C(=O)[O-] 95932397 168316412 /nfs/dbraw/zinc/31/64/12/168316412.db2.gz MDDXZCMEDFUISN-UHFFFAOYSA-N -1 0 170.193 0.897 10 0 ACAERM CSc1nc2n(C)[n-]cc-2c(=O)n1 100360921 168316515 /nfs/dbraw/zinc/31/65/15/168316515.db2.gz LDASSPGQGAJIHV-UHFFFAOYSA-N -1 0 196.235 0.330 10 0 ACAERM CSc1nc[n-]c2nc(C=O)nc1-2 82387457 168316677 /nfs/dbraw/zinc/31/66/77/168316677.db2.gz LRCGFAZHODGKRF-UHFFFAOYSA-N -1 0 194.219 0.887 10 0 ACAERM CSc1nsc(CC(=O)[O-])n1 62719829 168317536 /nfs/dbraw/zinc/31/75/36/168317536.db2.gz CDYJJIZQAPBGFM-UHFFFAOYSA-N -1 0 190.249 0.887 10 0 ACAERM CSc1nnc(CC(=O)[O-])n1C 26466972 168317803 /nfs/dbraw/zinc/31/78/03/168317803.db2.gz WWJYMKTVGOODJZ-UHFFFAOYSA-N -1 0 187.224 0.164 10 0 ACAERM CSc1s[n-]c(=O)c1C(N)=O 5527663 168317942 /nfs/dbraw/zinc/31/79/42/168317942.db2.gz VJHAAEHMURDDBD-UHFFFAOYSA-N -1 0 190.249 0.670 10 0 ACAERM CSc1s[n-]c(=O)c1C(=O)O 39217118 168318241 /nfs/dbraw/zinc/31/82/41/168318241.db2.gz HGGOCHURXVNEHV-UHFFFAOYSA-N -1 0 191.233 0.857 10 0 ACAERM C[C@@H](C(=O)[O-])C1(O)CCOCC1 52259621 168324803 /nfs/dbraw/zinc/32/48/03/168324803.db2.gz BIIKQILECSGSOM-LURJTMIESA-N -1 0 174.196 0.249 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)N[C@@H]1CC12CC2 334594227 168325156 /nfs/dbraw/zinc/32/51/56/168325156.db2.gz ZEGKFYUEBQTOOS-PHDIDXHHSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)N[C@H]1CC12CC2 334594228 168325810 /nfs/dbraw/zinc/32/58/10/168325810.db2.gz ZEGKFYUEBQTOOS-RITPCOANSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H](C(=O)[O-])C1(O)CCSCC1 52259886 168326201 /nfs/dbraw/zinc/32/62/01/168326201.db2.gz BLBIEMHRKCVBKK-LURJTMIESA-N -1 0 190.264 0.965 10 0 ACAERM C[C@@H](C(=O)[O-])[S@@](=O)C(F)F 37922749 168326795 /nfs/dbraw/zinc/32/67/95/168326795.db2.gz KCXICUPDJBASTP-HWEYBBGXSA-N -1 0 172.152 0.431 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCCOC1=O 41054569 168326908 /nfs/dbraw/zinc/32/69/08/168326908.db2.gz BWOLHCPFIRYFBV-YFKPBYRVSA-N -1 0 173.168 0.302 10 0 ACAERM C[C@@H](C(=O)[O-])[S@@](=O)CC1CC1 37922737 168326973 /nfs/dbraw/zinc/32/69/73/168326973.db2.gz AOTHIAOXIKCODX-ULHQUTTKSA-N -1 0 176.237 0.618 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H]1CCS(=O)(=O)C1 40217371 168326982 /nfs/dbraw/zinc/32/69/82/168326982.db2.gz UBBSCUBPTFFFEU-RITPCOANSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 40217369 168327038 /nfs/dbraw/zinc/32/70/38/168327038.db2.gz UBBSCUBPTFFFEU-PHDIDXHHSA-N -1 0 192.236 0.142 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](N)C(F)(F)F 34547451 168327111 /nfs/dbraw/zinc/32/71/11/168327111.db2.gz JTYHOTBWGZYNPW-PWNYCUMCSA-N -1 0 171.118 0.597 10 0 ACAERM C[C@@H](C(=O)[O-])[S@](=O)CC(F)F 37922103 168327233 /nfs/dbraw/zinc/32/72/33/168327233.db2.gz ODYKOQPDPOCSAP-ZWWCSAPESA-N -1 0 186.179 0.473 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@]1(O)CCSC1 52257650 168327263 /nfs/dbraw/zinc/32/72/63/168327263.db2.gz WYVRNMNNHHNBGJ-CAHLUQPWSA-N -1 0 176.237 0.575 10 0 ACAERM C[C@@H](C(=O)[O-])[C@]1(O)CCSC1 52257645 168327324 /nfs/dbraw/zinc/32/73/24/168327324.db2.gz WYVRNMNNHHNBGJ-FSPLSTOPSA-N -1 0 176.237 0.575 10 0 ACAERM C[C@@H](C(=O)[O-])[S@@](=O)CC(F)F 37922101 168327371 /nfs/dbraw/zinc/32/73/71/168327371.db2.gz ODYKOQPDPOCSAP-AGPWLVQFSA-N -1 0 186.179 0.473 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](O)C1CC1 52260001 168327374 /nfs/dbraw/zinc/32/73/74/168327374.db2.gz LPIOZWMAXSYWAI-INEUFUBQSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H](C(=O)[O-])[S@](=O)C(F)F 37922751 168327376 /nfs/dbraw/zinc/32/73/76/168327376.db2.gz KCXICUPDJBASTP-OGLHPLBBSA-N -1 0 172.152 0.431 10 0 ACAERM C[C@@H](C(=O)[O-])[N@@H+]1CCC=C(C(=O)[O-])C1 75420055 168327423 /nfs/dbraw/zinc/32/74/23/168327423.db2.gz PZDUYSHPNZICAH-LURJTMIESA-N -1 0 199.206 0.176 10 0 ACAERM C[C@@H](C(=O)[O-])S(=O)(=O)CC1CC1 36765368 168327757 /nfs/dbraw/zinc/32/77/57/168327757.db2.gz LFQDOKAXRPNOIY-YFKPBYRVSA-N -1 0 192.236 0.284 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)C(=O)NC1CC1 54053630 168327760 /nfs/dbraw/zinc/32/77/60/168327760.db2.gz QHSJWWITANUGRX-YFKPBYRVSA-N -1 0 186.211 0.263 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)c1ccncn1 54054629 168327834 /nfs/dbraw/zinc/32/78/34/168327834.db2.gz UNZIAJLJWRFMJM-LURJTMIESA-N -1 0 181.195 0.386 10 0 ACAERM C[C@@H](C(=O)[O-])[S@](=O)C(F)(F)F 37922747 168327835 /nfs/dbraw/zinc/32/78/35/168327835.db2.gz LCZOPIGPCKOORP-NXMYWCBRSA-N -1 0 190.142 0.728 10 0 ACAERM C[C@@H](C(=O)[O-])[S@@](=O)C(F)(F)F 37922745 168327888 /nfs/dbraw/zinc/32/78/88/168327888.db2.gz LCZOPIGPCKOORP-APXSVJCDSA-N -1 0 190.142 0.728 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCOCC1(C)C 42462427 168327922 /nfs/dbraw/zinc/32/79/22/168327922.db2.gz VIDKMVVKBRTOEJ-ZETCQYMHSA-N -1 0 187.239 0.570 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCOC[C@H]1C 35777257 168327968 /nfs/dbraw/zinc/32/79/68/168327968.db2.gz SBZTUIFXGHAYSO-RQJHMYQMSA-N -1 0 173.212 0.180 10 0 ACAERM C[C@@H](C(=O)[O-])[C@](C)(O)C1CC1 52258168 168327980 /nfs/dbraw/zinc/32/79/80/168327980.db2.gz YOHHRALAWDWWAT-XNCJUZBTSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@](C)(O)C1CC1 52258172 168328154 /nfs/dbraw/zinc/32/81/54/168328154.db2.gz YOHHRALAWDWWAT-YLWLKBPMSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H](O)C1CC1 52259996 168328176 /nfs/dbraw/zinc/32/81/76/168328176.db2.gz LPIOZWMAXSYWAI-XINAWCOVSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H](C(=O)[O-])N1C(=O)CCCCC1=O 35323269 168328265 /nfs/dbraw/zinc/32/82/65/168328265.db2.gz RBJBUPVTDISHBQ-LURJTMIESA-N -1 0 199.206 0.389 10 0 ACAERM C[C@@H](C(=O)[O-])S(=O)(=O)C(F)F 36819351 168328348 /nfs/dbraw/zinc/32/83/48/168328348.db2.gz VSODGGNHFRYSNX-REOHCLBHSA-N -1 0 188.151 0.097 10 0 ACAERM C[C@@H](C(=O)[O-])[C@H](N)C(F)(F)F 96308734 168328373 /nfs/dbraw/zinc/32/83/73/168328373.db2.gz JTYHOTBWGZYNPW-GBXIJSLDSA-N -1 0 171.118 0.597 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)c1nccn1C 54054543 168328377 /nfs/dbraw/zinc/32/83/77/168328377.db2.gz JIUUHMXGQALHBY-LURJTMIESA-N -1 0 183.211 0.329 10 0 ACAERM C[C@@H](C(=O)[O-])[S@](=O)CC1CC1 37922739 168328453 /nfs/dbraw/zinc/32/84/53/168328453.db2.gz AOTHIAOXIKCODX-DYEAUMGKSA-N -1 0 176.237 0.618 10 0 ACAERM C[C@@H](C(=O)[O-])n1ccc(=O)cc1 31892606 168328791 /nfs/dbraw/zinc/32/87/91/168328791.db2.gz BSMRDIRHALQMAC-LURJTMIESA-N -1 0 167.164 0.494 10 0 ACAERM C[C@@H](C(=O)[O-])c1cccnn1 82841217 168328919 /nfs/dbraw/zinc/32/89/19/168328919.db2.gz WSWVHQLNRXGURA-RXMQYKEDSA-N -1 0 152.153 0.665 10 0 ACAERM C[C@@H](C(=O)[O-])c1nnc(C2(N)CC2)o1 83342637 168328928 /nfs/dbraw/zinc/32/89/28/168328928.db2.gz CQUSXHBWNQCDSG-SCSAIBSYSA-N -1 0 197.194 0.206 10 0 ACAERM C[C@@H](C(=O)[O-])c1cn2ccncc2n1 75580082 168328958 /nfs/dbraw/zinc/32/89/58/168328958.db2.gz VBIRMVPNRONMRB-ZCFIWIBFSA-N -1 0 191.190 0.917 10 0 ACAERM C[C@@H](C(=O)[O-])c1cn(C)cn1 82843025 168329194 /nfs/dbraw/zinc/32/91/94/168329194.db2.gz KTLGDRJSQKUUAL-RXMQYKEDSA-N -1 0 154.169 0.608 10 0 ACAERM C[C@@H](C(=O)[O-])c1nnc(C(C)(C)N)o1 83343096 168329240 /nfs/dbraw/zinc/32/92/40/168329240.db2.gz ISHGWPWCWOKBDC-SCSAIBSYSA-N -1 0 199.210 0.452 10 0 ACAERM C[C@@H](C(=O)[O-])c1ncns1 82405750 168329418 /nfs/dbraw/zinc/32/94/18/168329418.db2.gz UQKOXLWCFIZNTC-GSVOUGTGSA-N -1 0 158.182 0.726 10 0 ACAERM C[C@@H](C(=O)[O-])c1cn2ncccc2n1 82389721 168329601 /nfs/dbraw/zinc/32/96/01/168329601.db2.gz AAZREUXIXDJBFA-ZCFIWIBFSA-N -1 0 191.190 0.917 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnns1 75543426 168329620 /nfs/dbraw/zinc/32/96/20/168329620.db2.gz KSUQWTNPHSDGLM-GSVOUGTGSA-N -1 0 158.182 0.726 10 0 ACAERM C[C@@H](C(=O)[O-])c1nc2c([nH]1)CCCN2 76132941 168329628 /nfs/dbraw/zinc/32/96/28/168329628.db2.gz LDFVMYVKBQMURR-RXMQYKEDSA-N -1 0 195.222 0.956 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccncn1 82407830 168329649 /nfs/dbraw/zinc/32/96/49/168329649.db2.gz HPKUAJLOFBADQG-RXMQYKEDSA-N -1 0 152.153 0.665 10 0 ACAERM C[C@@H](C(=O)[O-])c1cocn1 82410129 168329706 /nfs/dbraw/zinc/32/97/06/168329706.db2.gz DQSPWHSUQLGRCZ-SCSAIBSYSA-N -1 0 141.126 0.863 10 0 ACAERM C[C@@H](C(=O)[O-])n1nnc2c1CCCC2 62430346 168329840 /nfs/dbraw/zinc/32/98/40/168329840.db2.gz PBAWZUVXYUFCAS-LURJTMIESA-N -1 0 195.222 0.803 10 0 ACAERM C[C@@H](C1CC1)N(C)C(=O)/C=C/C(=O)[O-] 36783331 168330178 /nfs/dbraw/zinc/33/01/78/168330178.db2.gz VQKJXIMMROVRAC-XPPMVYLVSA-N -1 0 197.234 0.884 10 0 ACAERM C[C@@H](C(=O)[O-])c1cn[nH]c1 82410339 168330328 /nfs/dbraw/zinc/33/03/28/168330328.db2.gz XYZVFOJOWNJCBG-SCSAIBSYSA-N -1 0 140.142 0.598 10 0 ACAERM C[C@@H](C1CC1)n1nn[n-]c1=S 35734016 168331714 /nfs/dbraw/zinc/33/17/14/168331714.db2.gz SXWLKGLMJFJGLJ-BYPYZUCNSA-N -1 0 170.241 0.933 10 0 ACAERM C[C@@H](C1CC1)[C@@H](O)C(=O)[O-] 38843205 168331812 /nfs/dbraw/zinc/33/18/12/168331812.db2.gz FDIFNKOPGFUOGS-UJURSFKZSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H](CC(=O)[O-])C1OCCCO1 49805147 168332919 /nfs/dbraw/zinc/33/29/19/168332919.db2.gz OAPVXOOSHRYMMQ-LURJTMIESA-N -1 0 174.196 0.860 10 0 ACAERM C[C@@H](CC(=O)[O-])Cc1nnc[nH]1 61832298 168333234 /nfs/dbraw/zinc/33/32/34/168333234.db2.gz SCOAUKLGKGBABC-RXMQYKEDSA-N -1 0 169.184 0.458 10 0 ACAERM C[C@@H](CC(=O)[O-])C1OCCO1 49804709 168333696 /nfs/dbraw/zinc/33/36/96/168333696.db2.gz QRNQOIZJEOTWMF-YFKPBYRVSA-N -1 0 160.169 0.470 10 0 ACAERM C[C@@H](CC(=O)[O-])Cc1ncnn1C 61832310 168333809 /nfs/dbraw/zinc/33/38/09/168333809.db2.gz VGQMJTDRXXUTMY-ZCFIWIBFSA-N -1 0 183.211 0.468 10 0 ACAERM C[C@@H](CC(=O)[O-])Cc1nc(N)n[nH]1 61832264 168334032 /nfs/dbraw/zinc/33/40/32/168334032.db2.gz LYJCYJSXQUTQKP-SCSAIBSYSA-N -1 0 184.199 0.040 10 0 ACAERM C[C@@H](CC(=O)[O-])Cc1nncn1C 61832300 168334441 /nfs/dbraw/zinc/33/44/41/168334441.db2.gz KSEWQINKZHAMQW-ZCFIWIBFSA-N -1 0 183.211 0.468 10 0 ACAERM C[C@@H](CC(=O)[C@@H]1CCOC1)C(=O)[O-] 43369562 168334827 /nfs/dbraw/zinc/33/48/27/168334827.db2.gz GTQMIXKCPDSHMR-NKWVEPMBSA-N -1 0 186.207 0.703 10 0 ACAERM C[C@@H](CC(=O)[O-])c1ccnn1C 82853571 168335005 /nfs/dbraw/zinc/33/50/05/168335005.db2.gz QGXKXMBUQVKUKO-LURJTMIESA-N -1 0 168.196 0.998 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H](O)c1cnn(C)c1 43369666 168335182 /nfs/dbraw/zinc/33/51/82/168335182.db2.gz KRZRXOBFUAZEQI-IMTBSYHQSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@@H](CC(=O)[O-])O[N+](=O)[O-] 68605709 168335240 /nfs/dbraw/zinc/33/52/40/168335240.db2.gz CMIPGOJGVDUUHQ-VKHMYHEASA-N -1 0 149.102 0.058 10 0 ACAERM C[C@@H](CC(=O)[O-])c1cn[nH]c1 82843066 168335250 /nfs/dbraw/zinc/33/52/50/168335250.db2.gz NVRLGGNNBGNRCW-YFKPBYRVSA-N -1 0 154.169 0.988 10 0 ACAERM C[C@@H](CC(=O)[O-])N1CCCNC1=O 43323385 168335292 /nfs/dbraw/zinc/33/52/92/168335292.db2.gz XUCYWXMXHBTWJB-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM C[C@@H](CC(=O)[O-])c1ncnn1C 82854213 168335357 /nfs/dbraw/zinc/33/53/57/168335357.db2.gz AFLAIECKNUOZNR-YFKPBYRVSA-N -1 0 169.184 0.393 10 0 ACAERM C[C@@H](CC(=O)[O-])c1ccn(C)n1 82853577 168335383 /nfs/dbraw/zinc/33/53/83/168335383.db2.gz VNGJKIRUQOMXOW-LURJTMIESA-N -1 0 168.196 0.998 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H](O)[C@@H]1CCOC1 43369990 168335400 /nfs/dbraw/zinc/33/54/00/168335400.db2.gz XFUOYGKMBLYKTE-LKEWCRSYSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H](CC(=O)[O-])N1CCOC1=O 37461742 168335548 /nfs/dbraw/zinc/33/55/48/168335548.db2.gz VZXVURQDESACHG-YFKPBYRVSA-N -1 0 173.168 0.302 10 0 ACAERM C[C@@H](CC(=O)[O-])N1C(=O)C[C@@H](C)C1=O 38051863 168335552 /nfs/dbraw/zinc/33/55/52/168335552.db2.gz USQFNVVZSKXZGV-RITPCOANSA-N -1 0 199.206 0.245 10 0 ACAERM C[C@@H](CC1OCCCO1)C(=O)[O-] 49805151 168335598 /nfs/dbraw/zinc/33/55/98/168335598.db2.gz LQDIOXZYQZKZDS-LURJTMIESA-N -1 0 174.196 0.860 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H](O)c1cnn(C)c1 43369664 168335607 /nfs/dbraw/zinc/33/56/07/168335607.db2.gz KRZRXOBFUAZEQI-RCOVLWMOSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@@H](CC(=O)[C@H]1CCOC1)C(=O)[O-] 43369564 168335615 /nfs/dbraw/zinc/33/56/15/168335615.db2.gz GTQMIXKCPDSHMR-BQBZGAKWSA-N -1 0 186.207 0.703 10 0 ACAERM C[C@@H](CC(=O)[O-])[S@](C)=O 40960387 168335643 /nfs/dbraw/zinc/33/56/43/168335643.db2.gz CVBYJYJTLKFMFV-AJAUBTJJSA-N -1 0 150.199 0.228 10 0 ACAERM C[C@@H](CC(=O)[O-])c1nccn1C 82402153 168335651 /nfs/dbraw/zinc/33/56/51/168335651.db2.gz PVXITPYOFKAAOQ-LURJTMIESA-N -1 0 168.196 0.998 10 0 ACAERM C[C@@H](CC(=O)[O-])[S@@](C)=O 40960393 168335654 /nfs/dbraw/zinc/33/56/54/168335654.db2.gz CVBYJYJTLKFMFV-IGJIYHIXSA-N -1 0 150.199 0.228 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCCNC1=O 83276300 168335655 /nfs/dbraw/zinc/33/56/55/168335655.db2.gz WLRCLFKGLPOIKI-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](CC(=O)[O-])c1cn(C)cn1 82853557 168335658 /nfs/dbraw/zinc/33/56/58/168335658.db2.gz QDVAZVQWCKXIRU-LURJTMIESA-N -1 0 168.196 0.998 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCNC1=O 83271653 168335745 /nfs/dbraw/zinc/33/57/45/168335745.db2.gz XIAGWXYYGQCZLM-NTSWFWBYSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@@H](CC(=O)[O-])c1c(N)cnn1C 75855680 168335792 /nfs/dbraw/zinc/33/57/92/168335792.db2.gz RQYPJTQRZJMZHZ-YFKPBYRVSA-N -1 0 183.211 0.581 10 0 ACAERM C[C@@H](CC(=O)[O-])Sc1nc[nH]n1 35740955 168335879 /nfs/dbraw/zinc/33/58/79/168335879.db2.gz MDHMGKVLQMTPLD-BYPYZUCNSA-N -1 0 187.224 0.760 10 0 ACAERM C[C@@H](CC(=O)[O-])n1cnnc1 51332607 168335946 /nfs/dbraw/zinc/33/59/46/168335946.db2.gz AQEYDYLGMNSEQT-YFKPBYRVSA-N -1 0 155.157 0.314 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H](O)[C@@H]1CCOC1 43369988 168335981 /nfs/dbraw/zinc/33/59/81/168335981.db2.gz XFUOYGKMBLYKTE-OOZYFLPDSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H](C)O 43369620 168336025 /nfs/dbraw/zinc/33/60/25/168336025.db2.gz BNTHHYUWQILHSA-CRCLSJGQSA-N -1 0 132.159 0.478 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCNC1=O 83271651 168336066 /nfs/dbraw/zinc/33/60/66/168336066.db2.gz XIAGWXYYGQCZLM-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@@H](CC(=O)[O-])c1nncn1C 82854251 168336069 /nfs/dbraw/zinc/33/60/69/168336069.db2.gz KKLTXRMPBIIMMN-YFKPBYRVSA-N -1 0 169.184 0.393 10 0 ACAERM C[C@@H](CC1OCCO1)C(=O)[O-] 49804712 168336090 /nfs/dbraw/zinc/33/60/90/168336090.db2.gz TZNNRDUXWOOURA-YFKPBYRVSA-N -1 0 160.169 0.470 10 0 ACAERM C[C@@H](CC(=O)[O-])c1nccn1O 75855572 168336098 /nfs/dbraw/zinc/33/60/98/168336098.db2.gz HJZPLFTXIMLTLY-YFKPBYRVSA-N -1 0 170.168 0.699 10 0 ACAERM C[C@@H](CC(=O)[O-])N1C(=O)CCCC1=O 37453853 168336113 /nfs/dbraw/zinc/33/61/13/168336113.db2.gz DLWIEDDJMDMJIM-LURJTMIESA-N -1 0 199.206 0.389 10 0 ACAERM C[C@@H](CC(=O)[O-])c1nc[nH]n1 75855670 168336240 /nfs/dbraw/zinc/33/62/40/168336240.db2.gz KXGMWQUVVWBEQT-BYPYZUCNSA-N -1 0 155.157 0.383 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H](O)C1CC1 43369994 168336259 /nfs/dbraw/zinc/33/62/59/168336259.db2.gz CXNBABWPRBCIBA-YLWLKBPMSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCCNC1=O 83276298 168336349 /nfs/dbraw/zinc/33/63/49/168336349.db2.gz WLRCLFKGLPOIKI-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](CC(=O)[O-])Nc1ccncn1 40862627 168336383 /nfs/dbraw/zinc/33/63/83/168336383.db2.gz JETGFSKVSKSEMM-LURJTMIESA-N -1 0 181.195 0.752 10 0 ACAERM C[C@@H](CC(=O)[O-])c1ncc[nH]1 82407146 168336423 /nfs/dbraw/zinc/33/64/23/168336423.db2.gz SKOZMGHQUSKPAQ-YFKPBYRVSA-N -1 0 154.169 0.988 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H](O)C1CC1 43369992 168336435 /nfs/dbraw/zinc/33/64/35/168336435.db2.gz CXNBABWPRBCIBA-XNCJUZBTSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H](CC(=O)[O-])N1CCCOC1=O 41054577 168336436 /nfs/dbraw/zinc/33/64/36/168336436.db2.gz HSFLDQIZUJXMGD-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM C[C@@H](CCC(=O)[O-])N(O)C=O 66252499 168337647 /nfs/dbraw/zinc/33/76/47/168337647.db2.gz PNCSJZDRSYWAJG-YFKPBYRVSA-N -1 0 161.157 0.087 10 0 ACAERM C[C@@H](CCC(=O)[O-])n1cncn1 50956135 168337818 /nfs/dbraw/zinc/33/78/18/168337818.db2.gz VZXBIBIUKOANKS-LURJTMIESA-N -1 0 169.184 0.704 10 0 ACAERM C[C@@H](CCC(=O)[O-])SCCO 50955927 168337917 /nfs/dbraw/zinc/33/79/17/168337917.db2.gz KISNWVCNLGPBKE-LURJTMIESA-N -1 0 178.253 0.965 10 0 ACAERM C[C@@H](CCC(=O)[O-])NO 66261881 168338386 /nfs/dbraw/zinc/33/83/86/168338386.db2.gz LGMMUCRMADYRRL-BYPYZUCNSA-N -1 0 133.147 0.219 10 0 ACAERM C[C@@H](CCOC=O)C(=O)[O-] 75537708 168339415 /nfs/dbraw/zinc/33/94/15/168339415.db2.gz GLCPVCGADWLDAC-YFKPBYRVSA-N -1 0 146.142 0.270 10 0 ACAERM C[C@@H](CCO)CC(=O)[O-] 34101911 168339962 /nfs/dbraw/zinc/33/99/62/168339962.db2.gz MLYKGFBBFUYWHJ-YFKPBYRVSA-N -1 0 132.159 0.480 10 0 ACAERM C[C@@H](CCS(C)(=O)=O)C(=O)[O-] 40377519 168340129 /nfs/dbraw/zinc/34/01/29/168340129.db2.gz WUAJZOKQIQPYDD-YFKPBYRVSA-N -1 0 180.225 0.142 10 0 ACAERM C[C@@H](CN(C)c1nccn1C)C(=O)[O-] 50605229 168341016 /nfs/dbraw/zinc/34/10/16/168341016.db2.gz XESWLULEQQODIH-ZETCQYMHSA-N -1 0 197.238 0.577 10 0 ACAERM C[C@@H](CN(C)Cc1ncno1)C(=O)[O-] 42704758 168341155 /nfs/dbraw/zinc/34/11/55/168341155.db2.gz GCOQFADWVBZZPS-LURJTMIESA-N -1 0 199.210 0.222 10 0 ACAERM C[C@@H](CN(C)c1ccncn1)C(=O)[O-] 42703896 168341294 /nfs/dbraw/zinc/34/12/94/168341294.db2.gz NNXVYJIEBXCUPE-ZETCQYMHSA-N -1 0 195.222 0.634 10 0 ACAERM C[C@@H](CN(C)Cc1ncon1)C(=O)[O-] 42705259 168341558 /nfs/dbraw/zinc/34/15/58/168341558.db2.gz BJUCBIQLAVSUGZ-LURJTMIESA-N -1 0 199.210 0.222 10 0 ACAERM C[C@@H](CN1CCCNC1=O)C(=O)[O-] 54335287 168346413 /nfs/dbraw/zinc/34/64/13/168346413.db2.gz XSGFILCVPRQHPA-LURJTMIESA-N -1 0 186.211 0.122 10 0 ACAERM C[C@@H](CN1CCCOC1=O)C(=O)[O-] 54335285 168346513 /nfs/dbraw/zinc/34/65/13/168346513.db2.gz VCKCZQKMWAHKIF-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM C[C@@H](CN1CCCC1=O)C(=O)[O-] 48037032 168346547 /nfs/dbraw/zinc/34/65/47/168346547.db2.gz IWUGPTAYQCLEPP-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM C[C@@H](CN1C(=O)C[C@@H](C)C1=O)C(=O)[O-] 105048893 168346573 /nfs/dbraw/zinc/34/65/73/168346573.db2.gz GWTBDSAXCITTKM-RITPCOANSA-N -1 0 199.206 0.102 10 0 ACAERM C[C@@H](CN1C(=O)C[C@H](C)C1=O)C(=O)[O-] 48570599 168346660 /nfs/dbraw/zinc/34/66/60/168346660.db2.gz GWTBDSAXCITTKM-WDSKDSINSA-N -1 0 199.206 0.102 10 0 ACAERM C[C@@H](CN1CCCCC1=O)C(=O)[O-] 48037061 168346793 /nfs/dbraw/zinc/34/67/93/168346793.db2.gz IUDVHLIBDMBSKX-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@@H](CN1CCOC1=O)C(=O)[O-] 48037054 168347110 /nfs/dbraw/zinc/34/71/10/168347110.db2.gz GGFBKABHTQDJLT-YFKPBYRVSA-N -1 0 173.168 0.159 10 0 ACAERM C[C@@H](CN1C(=O)CCCC1=O)C(=O)[O-] 48037085 168347551 /nfs/dbraw/zinc/34/75/51/168347551.db2.gz FEPVEMNYRWEPAS-LURJTMIESA-N -1 0 199.206 0.246 10 0 ACAERM C[C@@H](CNc1ccncn1)C(=O)[O-] 54334501 168349338 /nfs/dbraw/zinc/34/93/38/168349338.db2.gz GXJSXIRUHLNVFV-LURJTMIESA-N -1 0 181.195 0.609 10 0 ACAERM C[C@@H](C[C@H](O)[C@@H]1CCOC1)C(=O)[O-] 43371049 168351936 /nfs/dbraw/zinc/35/19/36/168351936.db2.gz IYVRIXLRUYKOFV-RNJXMRFFSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H](C[C@H](O)c1cnn(C)c1)C(=O)[O-] 43370504 168352174 /nfs/dbraw/zinc/35/21/74/168352174.db2.gz IVLZEWGUMONLOS-XPUUQOCRSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@@H](C[C@@H](C)CO)C(=O)[O-] 43763348 168352472 /nfs/dbraw/zinc/35/24/72/168352472.db2.gz UVTCMBXPJIUSFK-RITPCOANSA-N -1 0 146.186 0.726 10 0 ACAERM C[C@@H](C[C@@H](C)O)C(=O)[O-] 34296059 168352596 /nfs/dbraw/zinc/35/25/96/168352596.db2.gz IOXPMKQXROCYFL-CRCLSJGQSA-N -1 0 132.159 0.478 10 0 ACAERM C[C@@H](C[C@@H](O)c1cnn(C)c1)C(=O)[O-] 43370506 168352715 /nfs/dbraw/zinc/35/27/15/168352715.db2.gz IVLZEWGUMONLOS-POYBYMJQSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@@H](C[C@@H](O)C1CC1)C(=O)[O-] 43371060 168352719 /nfs/dbraw/zinc/35/27/19/168352719.db2.gz QGAZBMQBOGGQCR-CAHLUQPWSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H](CO)[C@@H](C)C(=O)[O-] 27998445 168352910 /nfs/dbraw/zinc/35/29/10/168352910.db2.gz QSMSJHRQUBQMKD-CRCLSJGQSA-N -1 0 132.159 0.336 10 0 ACAERM C[C@@H](CSc1nc[nH]n1)C(=O)[O-] 35756540 168352915 /nfs/dbraw/zinc/35/29/15/168352915.db2.gz UZFGQZFJGZSDFU-BYPYZUCNSA-N -1 0 187.224 0.618 10 0 ACAERM C[C@@H](C[C@H](O)C1CC1)C(=O)[O-] 43371056 168353223 /nfs/dbraw/zinc/35/32/23/168353223.db2.gz QGAZBMQBOGGQCR-FSPLSTOPSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H](C[C@@H](O)[C@@H]1CCOC1)C(=O)[O-] 43371052 168353394 /nfs/dbraw/zinc/35/33/94/168353394.db2.gz IYVRIXLRUYKOFV-XLPZGREQSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H](C[P@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-] 25109103 168353590 /nfs/dbraw/zinc/35/35/90/168353590.db2.gz XXVGIEKADYFHOF-CRCLSJGQSA-N -1 0 195.155 0.282 10 0 in-vitro ACAERM C[C@@H](Cc1cncn1C)C(=O)[O-] 82853561 168353883 /nfs/dbraw/zinc/35/38/83/168353883.db2.gz KQTKAFDZQMXMAR-LURJTMIESA-N -1 0 168.196 0.683 10 0 ACAERM C[C@@H](Cc1cn(C)cn1)C(=O)[O-] 82853555 168354411 /nfs/dbraw/zinc/35/44/11/168354411.db2.gz WOXMOTBSNOHGNR-LURJTMIESA-N -1 0 168.196 0.683 10 0 ACAERM C[C@@H](Cc1ccnn1C)C(=O)[O-] 82853569 168354427 /nfs/dbraw/zinc/35/44/27/168354427.db2.gz CMRCBWYCPLBAEO-LURJTMIESA-N -1 0 168.196 0.683 10 0 ACAERM C[C@@H](Cc1ccn(C)n1)C(=O)[O-] 82853575 168354436 /nfs/dbraw/zinc/35/44/36/168354436.db2.gz IDTLPSBMPMWTLS-LURJTMIESA-N -1 0 168.196 0.683 10 0 ACAERM C[C@@H](Cc1nncn1C)C(=O)[O-] 82854249 168354439 /nfs/dbraw/zinc/35/44/39/168354439.db2.gz NMZAHZLYVQKNSS-YFKPBYRVSA-N -1 0 169.184 0.078 10 0 ACAERM C[C@@H](Cc1nccn1C)C(=O)[O-] 82402156 168354564 /nfs/dbraw/zinc/35/45/64/168354564.db2.gz FSNOMANIBPEVGL-LURJTMIESA-N -1 0 168.196 0.683 10 0 ACAERM C[C@@H](Cc1ncnn1C)C(=O)[O-] 82854211 168354753 /nfs/dbraw/zinc/35/47/53/168354753.db2.gz ITAXFLPSPONOFX-YFKPBYRVSA-N -1 0 169.184 0.078 10 0 ACAERM C[C@@H](Cc1cnccn1)C(=O)[O-] 82851861 168354788 /nfs/dbraw/zinc/35/47/88/168354788.db2.gz FMRZJYYGMQYMKC-LURJTMIESA-N -1 0 166.180 0.740 10 0 ACAERM C[C@@H](Cc1cn[nH]n1)C(=O)[O-] 82843874 168355051 /nfs/dbraw/zinc/35/50/51/168355051.db2.gz XIOZONOSQINFFV-BYPYZUCNSA-N -1 0 155.157 0.068 10 0 ACAERM C[C@@H](Cn1ccccc1=O)C(=O)[O-] 57531586 168355529 /nfs/dbraw/zinc/35/55/29/168355529.db2.gz NTTQUHLBHYBYNW-ZETCQYMHSA-N -1 0 181.191 0.569 10 0 ACAERM C[C@@H](Cn1ccc(=O)cc1)C(=O)[O-] 61627715 168356594 /nfs/dbraw/zinc/35/65/94/168356594.db2.gz UQINJQXQVZKRDU-ZETCQYMHSA-N -1 0 181.191 0.569 10 0 ACAERM C[C@@H](F)CC(=O)[O-] 34592372 168356720 /nfs/dbraw/zinc/35/67/20/168356720.db2.gz IVZLYBOVPBJRAG-GSVOUGTGSA-N -1 0 106.096 0.819 10 0 ACAERM Cc1nc(=O)[nH]c(C)c1[C@H](C)C(=O)[O-] 50288606 168929945 /nfs/dbraw/zinc/92/99/45/168929945.db2.gz ILGINAXOWNQYPN-BYPYZUCNSA-N -1 0 196.206 0.575 10 0 ACAERM C[C@@H]([NH3+])[P@@](=O)([O-])C[C@H](C)C(=O)[O-] 24584 168368817 /nfs/dbraw/zinc/36/88/17/168368817.db2.gz XXVGIEKADYFHOF-WHFBIAKZSA-N -1 0 195.155 0.282 10 0 in-vitro ACAERM C[C@@H]([NH3+])[P@@](=O)([O-])CCC(=O)[O-] 25109091 168368985 /nfs/dbraw/zinc/36/89/85/168368985.db2.gz CXDZNCNRYCJVBG-BYPYZUCNSA-N -1 0 181.128 0.036 10 0 ACAERM C[C@@H](N)c1nc(C(=O)[O-])co1 75845396 168372601 /nfs/dbraw/zinc/37/26/01/168372601.db2.gz KBDIJDSAEVPMPQ-GSVOUGTGSA-N -1 0 156.141 0.393 10 0 ACAERM C[C@@H](N1CCCCC1)S(=O)(=O)[O-] 96347851 168373489 /nfs/dbraw/zinc/37/34/89/168373489.db2.gz TWDHLLGVNBEMIS-ZETCQYMHSA-N -1 0 193.268 0.706 10 0 ACAERM C[C@@H](NC(=O)C(=O)[O-])c1ccco1 35739914 168373963 /nfs/dbraw/zinc/37/39/63/168373963.db2.gz HOVHBHUZAQZEBA-RXMQYKEDSA-N -1 0 183.163 0.541 10 0 ACAERM C[C@@H](NC(=O)/C=C/C(=O)[O-])C1CC1 35733495 168374441 /nfs/dbraw/zinc/37/44/41/168374441.db2.gz CSGNWBPHOPJFSI-BMMSZFGTSA-N -1 0 183.207 0.542 10 0 ACAERM C[C@@H](NC(=O)C(=O)[O-])c1ccncc1 43531637 168374978 /nfs/dbraw/zinc/37/49/78/168374978.db2.gz SKXIHSZQPHHZQM-ZCFIWIBFSA-N -1 0 194.190 0.343 10 0 ACAERM C[C@@H](N)c1snc2c(=O)nc[n-]c12 82385841 168375635 /nfs/dbraw/zinc/37/56/35/168375635.db2.gz LUGAHQVPQZFAKA-GSVOUGTGSA-N -1 0 196.235 0.812 10 0 ACAERM C[C@@H](NC(=O)Nc1cn[nH]c1)C(=O)[O-] 40577466 168376654 /nfs/dbraw/zinc/37/66/54/168376654.db2.gz LHORGISPVSKLBH-SCSAIBSYSA-N -1 0 198.182 0.004 10 0 ACAERM C[C@@H](NC(=O)N1CCCC1)C(=O)[O-] 40523527 168376720 /nfs/dbraw/zinc/37/67/20/168376720.db2.gz BIIGBHLPCNFYAJ-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM C[C@@H](NC(=O)NC(C)(C)C)C(=O)[O-] 20256476 168376858 /nfs/dbraw/zinc/37/68/58/168376858.db2.gz MVQFJXNTGILWCG-RXMQYKEDSA-N -1 0 188.227 0.557 10 0 ACAERM C[C@@H](NC(=O)NC1CCC1)C(=O)[O-] 52213156 168377225 /nfs/dbraw/zinc/37/72/25/168377225.db2.gz PCNODWCJPXHDFP-RXMQYKEDSA-N -1 0 186.211 0.311 10 0 ACAERM C[C@@H](NC(=O)c1ccc(N)o1)C(=O)[O-] 105515377 168377582 /nfs/dbraw/zinc/37/75/82/168377582.db2.gz KCFLKORBRGOKSM-SCSAIBSYSA-N -1 0 198.178 0.065 10 0 ACAERM C[C@@H](NC(=O)NCC(=O)[O-])C1CC1 35734227 168377739 /nfs/dbraw/zinc/37/77/39/168377739.db2.gz KULRVJJQEQKAQY-RXMQYKEDSA-N -1 0 186.211 0.169 10 0 ACAERM C[C@@H]([NH2+]C1CCC1)c1nnn[n-]1 44926880 168378993 /nfs/dbraw/zinc/37/89/93/168378993.db2.gz ZKLILGZWPXFATR-RXMQYKEDSA-N -1 0 167.216 0.403 10 0 ACAERM C[C@@H](NCC(F)(F)F)C(=O)[O-] 35389115 168379460 /nfs/dbraw/zinc/37/94/60/168379460.db2.gz QEBFYKNPRUONRX-GSVOUGTGSA-N -1 0 171.118 0.611 10 0 ACAERM C[C@@H](NCc1ncccn1)C(=O)[O-] 54461198 168382628 /nfs/dbraw/zinc/38/26/28/168382628.db2.gz CPBFUPNCVAXAKX-ZCFIWIBFSA-N -1 0 181.195 0.039 10 0 ACAERM C[C@@H](NCl)C(=O)[O-] 34140524 168382720 /nfs/dbraw/zinc/38/27/20/168382720.db2.gz TYZYNGFWGHGRBZ-UWTATZPHSA-N -1 0 123.539 0.203 10 0 ACAERM C[C@@H](NCc1ccno1)C(=O)[O-] 35389099 168383314 /nfs/dbraw/zinc/38/33/14/168383314.db2.gz HEEJFJRHHJWCMR-RXMQYKEDSA-N -1 0 170.168 0.237 10 0 ACAERM C[C@@H](NOC(C)(C)C)C(=O)[O-] 34131810 168383737 /nfs/dbraw/zinc/38/37/37/168383737.db2.gz OVGJPFXCBHGLNH-RXMQYKEDSA-N -1 0 161.201 0.779 10 0 ACAERM C[C@@H](Nc1cncnc1)C(=O)[O-] 82711083 168385200 /nfs/dbraw/zinc/38/52/00/168385200.db2.gz LULZBZDNXIGVNW-RXMQYKEDSA-N -1 0 167.168 0.362 10 0 ACAERM C[C@@H](Nc1cccc[n+]1[O-])C(=O)[O-] 77254055 168385403 /nfs/dbraw/zinc/38/54/03/168385403.db2.gz MSPWBCPNCCQZED-ZCFIWIBFSA-N -1 0 182.179 0.205 10 0 ACAERM C[C@@H](Nc1ccc(C(=O)[O-])o1)C(N)=O 50908524 168385485 /nfs/dbraw/zinc/38/54/85/168385485.db2.gz SDWYCPAQHVZKTO-SCSAIBSYSA-N -1 0 198.178 0.264 10 0 ACAERM C[C@@H](Nc1ccnc(=O)[nH]1)C(=O)[O-] 6442656 168385954 /nfs/dbraw/zinc/38/59/54/168385954.db2.gz SFLSDQZRRCPNCT-SCSAIBSYSA-N -1 0 183.167 0.067 10 0 ACAERM C[C@@H](Nc1ccncn1)C(=O)[O-] 42372587 168386243 /nfs/dbraw/zinc/38/62/43/168386243.db2.gz XVMWESRJYDUHQB-RXMQYKEDSA-N -1 0 167.168 0.362 10 0 ACAERM C[C@@H](O)/C=C/C(=O)[O-] 27996868 168387167 /nfs/dbraw/zinc/38/71/67/168387167.db2.gz YANJKPZKTWMMOF-FSSWKIGTSA-N -1 0 116.116 0.008 10 0 in-vivo ACAERM C[C@@H](O)C/C=C/C(=O)[O-] 33842598 168389362 /nfs/dbraw/zinc/38/93/62/168389362.db2.gz XQOCAGXQSXUMHJ-XWCPEMDWSA-N -1 0 130.143 0.398 10 0 ACAERM C[C@@H](O)CN(C)c1ccc(C(=O)[O-])o1 51839759 168392436 /nfs/dbraw/zinc/39/24/36/168392436.db2.gz QPGLPDBRJIRXFN-ZCFIWIBFSA-N -1 0 199.206 0.795 10 0 ACAERM C[C@@H](O)CNc1cncc(C(=O)[O-])c1 82716519 168395261 /nfs/dbraw/zinc/39/52/61/168395261.db2.gz YYHWCCJNVYXOQS-ZCFIWIBFSA-N -1 0 196.206 0.573 10 0 ACAERM C[C@@H](O)C[C@@H](C)C(=O)[O-] 34296061 168396167 /nfs/dbraw/zinc/39/61/67/168396167.db2.gz IOXPMKQXROCYFL-RFZPGFLSSA-N -1 0 132.159 0.478 10 0 ACAERM C[C@@H](O)COc1cccnc1C(=O)[O-] 42394362 168396422 /nfs/dbraw/zinc/39/64/22/168396422.db2.gz YMWWXSAOHGAJMV-ZCFIWIBFSA-N -1 0 197.190 0.539 10 0 ACAERM C[C@@H](O)N(O)C(=S)[S-] 96347821 168397922 /nfs/dbraw/zinc/39/79/22/168397922.db2.gz PASJJPTZMNUVPV-UWTATZPHSA-N -1 0 153.228 0.231 10 0 ACAERM C[C@@H](O)[C@](O)(C(=O)[O-])c1ccccc1 75598915 168398894 /nfs/dbraw/zinc/39/88/94/168398894.db2.gz LFWASSNJRYLIHH-GMSGAONNSA-N -1 0 196.202 0.340 10 0 ACAERM C[C@@H](O)[C@H](C)CC(=O)[O-] 43369621 168399026 /nfs/dbraw/zinc/39/90/26/168399026.db2.gz BNTHHYUWQILHSA-RFZPGFLSSA-N -1 0 132.159 0.478 10 0 ACAERM C[C@@H](O)c1ccc(C(=O)[O-])cn1 39072169 168399188 /nfs/dbraw/zinc/39/91/88/168399188.db2.gz XJBOOAAPQZZFKM-RXMQYKEDSA-N -1 0 167.164 0.833 10 0 ACAERM C[C@@H](O)[C@]1(C(=O)[O-])CCC(=O)C1 149666857 168399191 /nfs/dbraw/zinc/39/91/91/168399191.db2.gz FDSHMBRFAUXIEB-XRGYYRRGSA-N -1 0 172.180 0.191 10 0 ACAERM C[C@@H](O)[C@@](O)(C(=O)[O-])c1ccccc1 75598918 168399396 /nfs/dbraw/zinc/39/93/96/168399396.db2.gz LFWASSNJRYLIHH-XCBNKYQSSA-N -1 0 196.202 0.340 10 0 ACAERM C[C@@H](O)c1ccc(C(=O)[O-])[nH]1 40537989 168399432 /nfs/dbraw/zinc/39/94/32/168399432.db2.gz MPAOBWYWZZICJJ-SCSAIBSYSA-N -1 0 155.153 0.766 10 0 ACAERM C[C@@H](O)[C@H]1C[C@@H](C(=O)[O-])[C@@H](C)O1 95943597 168399747 /nfs/dbraw/zinc/39/97/47/168399747.db2.gz KNZVIVWRQOLUAU-DBRKOABJSA-N -1 0 174.196 0.245 10 0 ACAERM C[C@@H](O)[C@@]1(C(=O)[O-])CCC(=O)C1 149667159 168399893 /nfs/dbraw/zinc/39/98/93/168399893.db2.gz FDSHMBRFAUXIEB-SVGQVSJJSA-N -1 0 172.180 0.191 10 0 ACAERM C[C@@H](OCC1CCOCC1)C(=O)[O-] 52145132 168403365 /nfs/dbraw/zinc/40/33/65/168403365.db2.gz ZRYLRZLLIJBTMB-SSDOTTSWSA-N -1 0 188.223 0.903 10 0 ACAERM C[C@@H](c1cnccn1)S(=O)(=O)[O-] 95088648 168407638 /nfs/dbraw/zinc/40/76/38/168407638.db2.gz BJGGUOTZKAGXSG-YFKPBYRVSA-N -1 0 188.208 0.425 10 0 ACAERM C[C@@H]1C=C(C(=O)[O-])N2C(=O)C[C@@H]12 144765912 168408576 /nfs/dbraw/zinc/40/85/76/168408576.db2.gz SOVAZWBKYILMFE-UHNVWZDZSA-N -1 0 167.164 0.206 10 0 ACAERM C[C@@H]1CC(=O)N([C@H](C)CC(=O)[O-])C1=O 38051864 168411025 /nfs/dbraw/zinc/41/10/25/168411025.db2.gz USQFNVVZSKXZGV-PHDIDXHHSA-N -1 0 199.206 0.245 10 0 ACAERM C[C@@H]1CC(=O)N[C@H](C)[C@@H]1C(=O)[O-] 51604484 168411030 /nfs/dbraw/zinc/41/10/30/168411030.db2.gz GPZKZGSETQWVPC-WYDQCIBASA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H]1CC(=O)O[C@]1(C)C(=O)[O-] 36437758 168411276 /nfs/dbraw/zinc/41/12/76/168411276.db2.gz YZSAAFPSSTZXMN-FBCQKBJTSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@@H]1CCCC[C@]1(NC=O)C(=O)[O-] 41038060 168416919 /nfs/dbraw/zinc/41/69/19/168416919.db2.gz KCHYBLXJRGWPAS-VXNVDRBHSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1CCC[C@@](NC=O)(C(=O)[O-])C1 41034706 168426021 /nfs/dbraw/zinc/42/60/21/168426021.db2.gz GSHFVOGQGAUQEE-APPZFPTMSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1CC[C@@H](O)[C@@H]1C(=O)[O-] 60267173 168438144 /nfs/dbraw/zinc/43/81/44/168438144.db2.gz LBQGTZDAZGISHI-HSUXUTPPSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1CC[C@](O)(C(=O)[O-])C1 36896197 168444558 /nfs/dbraw/zinc/44/45/58/168444558.db2.gz NXWMIGTZFKNLIT-IYSWYEEDSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@H]1CN(CCC(=O)[O-])C(=O)O1 77265128 168449927 /nfs/dbraw/zinc/44/99/27/168449927.db2.gz YBCGGKRLTIXSPG-RXMQYKEDSA-N -1 0 173.168 0.302 10 0 ACAERM C[C@@H]1CN(N=O)C[C@@H](C)N1C(=O)[O-] 39115247 168453298 /nfs/dbraw/zinc/45/32/98/168453298.db2.gz VECIDGAEULVMDW-PHDIDXHHSA-N -1 0 187.199 0.740 10 0 ACAERM C[C@@H]1C[C@@H]1N1C[C@H](C(=O)[O-])CC1=O 52268036 168469868 /nfs/dbraw/zinc/46/98/68/168469868.db2.gz LIWZPPUBZCKIAR-QYNIQEEDSA-N -1 0 183.207 0.328 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)C1(C(=O)[O-])CC1 52298858 168470770 /nfs/dbraw/zinc/47/07/70/168470770.db2.gz IJIUALLRORLGDQ-RITPCOANSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H]1C[C@@](C)(C(=O)[O-])C(=O)O1 1556975 168472867 /nfs/dbraw/zinc/47/28/67/168472867.db2.gz MKJUBRNVSKXXFX-FBCQKBJTSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])N(O)C1(C)C 205030642 168473607 /nfs/dbraw/zinc/47/36/07/168473607.db2.gz RYXFPAAOXFRRPW-PHDIDXHHSA-N -1 0 173.212 0.949 10 0 ACAERM C[C@@H]1C[C@](O)(C(=O)[O-])CCO1 69898206 168478758 /nfs/dbraw/zinc/47/87/58/168478758.db2.gz MWIHKGZDJNRTEY-VDTYLAMSSA-N -1 0 160.169 0.001 10 0 ACAERM C[C@@H]1N=C(CCC(=O)[O-])OC1=O 77264247 168480674 /nfs/dbraw/zinc/48/06/74/168480674.db2.gz QGOMHKQKPFDBHI-BYPYZUCNSA-N -1 0 171.152 0.195 10 0 ACAERM C[C@@H]1Cc2cnc(CC(=O)[O-])nc2N1 82388331 168481097 /nfs/dbraw/zinc/48/10/97/168481097.db2.gz ITWBOVIRSZEZNC-RXMQYKEDSA-N -1 0 193.206 0.460 10 0 ACAERM C[C@@H]1NC(=S)N[C@H]1C([O-])=S 39132939 168482684 /nfs/dbraw/zinc/48/26/84/168482684.db2.gz VAEITMYOVXGJNN-STHAYSLISA-N -1 0 176.266 0.107 10 0 ACAERM C[C@@H]1NC(=O)C[C@@H](C)[C@H]1C(=O)[O-] 51604488 168483267 /nfs/dbraw/zinc/48/32/67/168483267.db2.gz GPZKZGSETQWVPC-JCGDXUMPSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H]1NC(=S)N[C@@H]1C([O-])=S 39132941 168483318 /nfs/dbraw/zinc/48/33/18/168483318.db2.gz VAEITMYOVXGJNN-HRFVKAFMSA-N -1 0 176.266 0.107 10 0 ACAERM C[C@@H]1OCc2c(C(=O)[O-])n[nH]c21 28948755 168487205 /nfs/dbraw/zinc/48/72/05/168487205.db2.gz MCHKCWAUKAOUQC-VKHMYHEASA-N -1 0 168.152 0.699 10 0 ACAERM C[C@@H]1O[C@@]1(C)C(=O)[O-] 39647937 168488968 /nfs/dbraw/zinc/48/89/68/168488968.db2.gz YTQMZWQQWSTMDQ-WVZVXSGGSA-N -1 0 116.116 0.248 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@H](O)[C@H]1C(=O)[O-] 76600173 168489526 /nfs/dbraw/zinc/48/95/26/168489526.db2.gz ZFAQOZNWKRFBFY-BWBBJGPYSA-N -1 0 174.196 0.245 10 0 ACAERM C[C@@H]1[C@@H](CC(=O)[O-])CCS1(=O)=O 82388774 168490876 /nfs/dbraw/zinc/49/08/76/168490876.db2.gz MYPBCXYZDHVSKX-PHDIDXHHSA-N -1 0 192.236 0.284 10 0 ACAERM C[C@@H]1[C@@H](O)CC[C@H]1C(=O)[O-] 34566749 168493560 /nfs/dbraw/zinc/49/35/60/168493560.db2.gz ARDCXPPNMJYQCU-JKUQZMGJSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@](C(=O)[O-])(C1CC1)N1CCOC1=O 41907726 168494198 /nfs/dbraw/zinc/49/41/98/168494198.db2.gz AQKZZYRYRZKOCL-VIFPVBQESA-N -1 0 199.206 0.692 10 0 ACAERM C[C@@](C(=O)[O-])(C1CC1)N1CCCC1=O 41888362 168495150 /nfs/dbraw/zinc/49/51/50/168495150.db2.gz AMOOHDPUFZKAPI-JTQLQIEISA-N -1 0 197.234 0.862 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1ccccc1N 75866544 168495994 /nfs/dbraw/zinc/49/59/94/168495994.db2.gz NDPBZSYFUWGZJI-VIFPVBQESA-N -1 0 181.191 0.561 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cc(F)ccc1N 75867509 168496547 /nfs/dbraw/zinc/49/65/47/168496547.db2.gz WWIGPUSEVYZTPB-VIFPVBQESA-N -1 0 199.181 0.700 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cccc(N)c1 75866541 168496586 /nfs/dbraw/zinc/49/65/86/168496586.db2.gz XMVABXVVULJQAE-VIFPVBQESA-N -1 0 181.191 0.561 10 0 ACAERM C[C@@](O)(Cl)C(=O)[O-] 13525636 168498069 /nfs/dbraw/zinc/49/80/69/168498069.db2.gz DSCUFZSWIGAJKM-VKHMYHEASA-N -1 0 124.523 0.018 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCN1O 104713616 168498704 /nfs/dbraw/zinc/49/87/04/168498704.db2.gz LWJRZKMTKNEWMH-LURJTMIESA-N -1 0 145.158 0.315 10 0 ACAERM C[C@@]12C[C@@H]1Cc1c(C(=O)[O-])n[nH]c12 84722665 168505909 /nfs/dbraw/zinc/50/59/09/168505909.db2.gz KRMMTEHKHATCLO-AJAUBTJJSA-N -1 0 178.191 0.942 10 0 ACAERM C[C@H](C(=O)[O-])N(C)C(=O)NC1CC1 54053631 168515422 /nfs/dbraw/zinc/51/54/22/168515422.db2.gz QHSJWWITANUGRX-RXMQYKEDSA-N -1 0 186.211 0.263 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](O)C1CC1 52259998 168515522 /nfs/dbraw/zinc/51/55/22/168515522.db2.gz LPIOZWMAXSYWAI-UJURSFKZSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](O)C1CC1 52259993 168515668 /nfs/dbraw/zinc/51/56/68/168515668.db2.gz LPIOZWMAXSYWAI-NJGYIYPDSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H](C(=O)[O-])c1cnns1 75543424 168516263 /nfs/dbraw/zinc/51/62/63/168516263.db2.gz KSUQWTNPHSDGLM-VKHMYHEASA-N -1 0 158.182 0.726 10 0 ACAERM C[C@H](C(=O)[O-])[S@](=O)C(F)(F)F 37922748 168516726 /nfs/dbraw/zinc/51/67/26/168516726.db2.gz LCZOPIGPCKOORP-QILZVBQCSA-N -1 0 190.142 0.728 10 0 ACAERM C[C@H](C1CC1)n1nn[n-]c1=S 35734017 168518805 /nfs/dbraw/zinc/51/88/05/168518805.db2.gz SXWLKGLMJFJGLJ-SCSAIBSYSA-N -1 0 170.241 0.933 10 0 ACAERM C[C@H](CC(=O)[O-])C1OCCCO1 49805148 168520376 /nfs/dbraw/zinc/52/03/76/168520376.db2.gz OAPVXOOSHRYMMQ-ZCFIWIBFSA-N -1 0 174.196 0.860 10 0 ACAERM C[C@H](CC(=O)[O-])Cc1nc(N)n[nH]1 61832263 168520468 /nfs/dbraw/zinc/52/04/68/168520468.db2.gz LYJCYJSXQUTQKP-BYPYZUCNSA-N -1 0 184.199 0.040 10 0 ACAERM C[C@H](CC(=O)[O-])Cc1ncnn1C 61832309 168520669 /nfs/dbraw/zinc/52/06/69/168520669.db2.gz VGQMJTDRXXUTMY-LURJTMIESA-N -1 0 183.211 0.468 10 0 ACAERM C[C@H](CCC(=O)[O-])n1cncn1 50956137 168522064 /nfs/dbraw/zinc/52/20/64/168522064.db2.gz VZXBIBIUKOANKS-ZCFIWIBFSA-N -1 0 169.184 0.704 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H](O)C1CC1 43369995 168522420 /nfs/dbraw/zinc/52/24/20/168522420.db2.gz CXNBABWPRBCIBA-SVGQVSJJSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](CC(=O)[O-])c1cn[nH]c1 82843068 168522683 /nfs/dbraw/zinc/52/26/83/168522683.db2.gz NVRLGGNNBGNRCW-RXMQYKEDSA-N -1 0 154.169 0.988 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CCNC1=O 83271652 168522768 /nfs/dbraw/zinc/52/27/68/168522768.db2.gz XIAGWXYYGQCZLM-RITPCOANSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@H](CC(=O)[O-])c1ncc[nH]1 82407147 168522828 /nfs/dbraw/zinc/52/28/28/168522828.db2.gz SKOZMGHQUSKPAQ-RXMQYKEDSA-N -1 0 154.169 0.988 10 0 ACAERM C[C@H](CC(=O)[O-])Sc1nc[nH]n1 35740956 168522965 /nfs/dbraw/zinc/52/29/65/168522965.db2.gz MDHMGKVLQMTPLD-SCSAIBSYSA-N -1 0 187.224 0.760 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H](O)c1cnn(C)c1 43369667 168523164 /nfs/dbraw/zinc/52/31/64/168523164.db2.gz KRZRXOBFUAZEQI-HZGVNTEJSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@H](CC(=O)[O-])[S@@](C)=O 40960396 168523203 /nfs/dbraw/zinc/52/32/03/168523203.db2.gz CVBYJYJTLKFMFV-MOFOKWOHSA-N -1 0 150.199 0.228 10 0 ACAERM C[C@H](CC1OCCCO1)C(=O)[O-] 49805152 168523298 /nfs/dbraw/zinc/52/32/98/168523298.db2.gz LQDIOXZYQZKZDS-ZCFIWIBFSA-N -1 0 174.196 0.860 10 0 ACAERM C[C@H](CC(=O)[O-])O[N+](=O)[O-] 68605715 168523378 /nfs/dbraw/zinc/52/33/78/168523378.db2.gz CMIPGOJGVDUUHQ-GSVOUGTGSA-N -1 0 149.102 0.058 10 0 ACAERM C[C@H](CCS(C)(=O)=O)C(=O)[O-] 40377520 168526701 /nfs/dbraw/zinc/52/67/01/168526701.db2.gz WUAJZOKQIQPYDD-RXMQYKEDSA-N -1 0 180.225 0.142 10 0 ACAERM C[C@H](CCOC=O)C(=O)[O-] 75537710 168527088 /nfs/dbraw/zinc/52/70/88/168527088.db2.gz GLCPVCGADWLDAC-RXMQYKEDSA-N -1 0 146.142 0.270 10 0 ACAERM C[C@H](CN(C)c1ccncn1)C(=O)[O-] 42703899 168528312 /nfs/dbraw/zinc/52/83/12/168528312.db2.gz NNXVYJIEBXCUPE-SSDOTTSWSA-N -1 0 195.222 0.634 10 0 ACAERM C[C@H](CN1C(=O)C[C@@H](C)C1=O)C(=O)[O-] 105048889 168533411 /nfs/dbraw/zinc/53/34/11/168533411.db2.gz GWTBDSAXCITTKM-PHDIDXHHSA-N -1 0 199.206 0.102 10 0 ACAERM C[C@H](CN1CCCOC1=O)C(=O)[O-] 54335286 168533540 /nfs/dbraw/zinc/53/35/40/168533540.db2.gz VCKCZQKMWAHKIF-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM C[C@H](CNc1ccncn1)C(=O)[O-] 54334502 168534988 /nfs/dbraw/zinc/53/49/88/168534988.db2.gz GXJSXIRUHLNVFV-ZCFIWIBFSA-N -1 0 181.195 0.609 10 0 ACAERM C[C@H](Cc1cn(C)cn1)C(=O)[O-] 82853556 168539014 /nfs/dbraw/zinc/53/90/14/168539014.db2.gz WOXMOTBSNOHGNR-ZCFIWIBFSA-N -1 0 168.196 0.683 10 0 ACAERM C[C@H](C[C@@H](O)c1cnn(C)c1)C(=O)[O-] 43370507 168539055 /nfs/dbraw/zinc/53/90/55/168539055.db2.gz IVLZEWGUMONLOS-HTRCEHHLSA-N -1 0 198.222 0.564 10 0 ACAERM C[C@H](F)CC(=O)[O-] 34592371 168539921 /nfs/dbraw/zinc/53/99/21/168539921.db2.gz IVZLYBOVPBJRAG-VKHMYHEASA-N -1 0 106.096 0.819 10 0 ACAERM C[C@H](NC(=O)N1CCCC1)C(=O)[O-] 19978568 168562361 /nfs/dbraw/zinc/56/23/61/168562361.db2.gz BIIGBHLPCNFYAJ-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM C[C@H](NCl)C(=O)[O-] 34140523 168569425 /nfs/dbraw/zinc/56/94/25/168569425.db2.gz TYZYNGFWGHGRBZ-REOHCLBHSA-N -1 0 123.539 0.203 10 0 ACAERM C[C@H](Nc1ccncn1)C(=O)[O-] 42372586 168573490 /nfs/dbraw/zinc/57/34/90/168573490.db2.gz XVMWESRJYDUHQB-YFKPBYRVSA-N -1 0 167.168 0.362 10 0 ACAERM C[C@H](O)CC(C)(C)S(=O)(=O)[O-] 1602582 168574168 /nfs/dbraw/zinc/57/41/68/168574168.db2.gz JDNAULWEMJJGOW-YFKPBYRVSA-N -1 0 182.241 0.424 10 0 ACAERM C[C@H](O)C[C@H](C)C(=O)[O-] 34296062 168581083 /nfs/dbraw/zinc/58/10/83/168581083.db2.gz IOXPMKQXROCYFL-WHFBIAKZSA-N -1 0 132.159 0.478 10 0 ACAERM C[C@H](OC[C@@H]1CCOC1)C(=O)[O-] 42325892 168587963 /nfs/dbraw/zinc/58/79/63/168587963.db2.gz FFMWIIMVNJMLSN-NKWVEPMBSA-N -1 0 174.196 0.513 10 0 ACAERM C[C@H](OC[C@H]1CCOC1)C(=O)[O-] 42325898 168588084 /nfs/dbraw/zinc/58/80/84/168588084.db2.gz FFMWIIMVNJMLSN-BQBZGAKWSA-N -1 0 174.196 0.513 10 0 ACAERM C[C@H](SCC(N)=S)C(=O)[O-] 58260255 168589371 /nfs/dbraw/zinc/58/93/71/168589371.db2.gz YELKFDKZTRXXKO-VKHMYHEASA-N -1 0 179.266 0.479 10 0 ACAERM C[C@H]1C(=O)CC[C@@H]1C(=O)[O-] 1602030 168590942 /nfs/dbraw/zinc/59/09/42/168590942.db2.gz XFFBZNIHNHNMFL-UHNVWZDZSA-N -1 0 142.154 0.686 10 0 in-vitro ACAERM C[C@H]1C(=O)CC[C@H]1C(=O)[O-] 1602032 168591469 /nfs/dbraw/zinc/59/14/69/168591469.db2.gz XFFBZNIHNHNMFL-RFZPGFLSSA-N -1 0 142.154 0.686 10 0 in-vitro ACAERM C[C@H]1C(C(=O)[O-])=NO[C@@H]1C 39390857 168592185 /nfs/dbraw/zinc/59/21/85/168592185.db2.gz PPZHWALLWQJEGM-QWWZWVQMSA-N -1 0 143.142 0.482 10 0 ACAERM C[C@H]1C=C[C@@H](C(=O)[O-])O1 75522828 168592288 /nfs/dbraw/zinc/59/22/88/168592288.db2.gz VOWCWCMHSZKFTA-WHFBIAKZSA-N -1 0 128.127 0.415 10 0 ACAERM C[C@H]1C(C(=O)[O-])[C@@H]1C 76570437 168592806 /nfs/dbraw/zinc/59/28/06/168592806.db2.gz VEQMUQZKBLIXLT-QWWZWVQMSA-N -1 0 114.144 0.973 10 0 ACAERM C[C@H]1CC(=O)N[C@H](C)[C@@H]1C(=O)[O-] 51604486 168594390 /nfs/dbraw/zinc/59/43/90/168594390.db2.gz GPZKZGSETQWVPC-HBPOCXIASA-N -1 0 171.196 0.232 10 0 ACAERM C[C@H]1CC(=O)N(C)[C@H](C)[C@@H]1C(=O)[O-] 51602696 168594616 /nfs/dbraw/zinc/59/46/16/168594616.db2.gz XYTAUSZWLSHATG-SHYZEUOFSA-N -1 0 185.223 0.574 10 0 ACAERM C[C@H]1CC(=O)N(C[C@@H](C)C(=O)[O-])C1=O 48570598 168594746 /nfs/dbraw/zinc/59/47/46/168594746.db2.gz GWTBDSAXCITTKM-NTSWFWBYSA-N -1 0 199.206 0.102 10 0 ACAERM C[C@H]1CC(=O)N[C@@H](C)[C@@H]1C(=O)[O-] 51604490 168594759 /nfs/dbraw/zinc/59/47/59/168594759.db2.gz GPZKZGSETQWVPC-KZLJYQGOSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@H]1CC(=O)N([C@@H](C)CC(=O)[O-])C1=O 103378662 168595053 /nfs/dbraw/zinc/59/50/53/168595053.db2.gz USQFNVVZSKXZGV-WDSKDSINSA-N -1 0 199.206 0.245 10 0 ACAERM C[C@H]1CCCC[C@@]1(NC=O)C(=O)[O-] 41038063 168600370 /nfs/dbraw/zinc/60/03/70/168600370.db2.gz KCHYBLXJRGWPAS-CBAPKCEASA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H]1CCCC[C@]1(NC=O)C(=O)[O-] 41038061 168603859 /nfs/dbraw/zinc/60/38/59/168603859.db2.gz KCHYBLXJRGWPAS-IONNQARKSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H]1CCC[C@@](NC=O)(C(=O)[O-])C1 41034707 168611329 /nfs/dbraw/zinc/61/13/29/168611329.db2.gz GSHFVOGQGAUQEE-CBAPKCEASA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H]1CCN(C(=O)C(=O)[O-])[C@H](C)C1 51750645 168615137 /nfs/dbraw/zinc/61/51/37/168615137.db2.gz LKNRUANBQLRONS-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H]1CC[C@@](O)(C(=O)[O-])C1 36896200 168623340 /nfs/dbraw/zinc/62/33/40/168623340.db2.gz NXWMIGTZFKNLIT-FSPLSTOPSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H]1CN(CCC(=O)[O-])C(=O)O1 77265133 168631852 /nfs/dbraw/zinc/63/18/52/168631852.db2.gz YBCGGKRLTIXSPG-YFKPBYRVSA-N -1 0 173.168 0.302 10 0 ACAERM C[C@H]1CN(N=O)C[C@@H](C)N1C(=O)[O-] 39115245 168638222 /nfs/dbraw/zinc/63/82/22/168638222.db2.gz VECIDGAEULVMDW-OLQVQODUSA-N -1 0 187.199 0.740 10 0 ACAERM C[C@H]1C[N-]C(=S)S[C@@]1(C)O 33839884 168638777 /nfs/dbraw/zinc/63/87/77/168638777.db2.gz USILQBMQOVNCRS-UJURSFKZSA-N -1 0 177.294 0.952 10 0 ACAERM C[C@H]1COC(=O)[C@H]1CCC(=O)[O-] 75561924 168644399 /nfs/dbraw/zinc/64/43/99/168644399.db2.gz AZBZPJUZJCEEOI-WDSKDSINSA-N -1 0 172.180 0.660 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])N(O)C1(C)C 39116155 168646615 /nfs/dbraw/zinc/64/66/15/168646615.db2.gz RYXFPAAOXFRRPW-WDSKDSINSA-N -1 0 173.212 0.949 10 0 ACAERM C[C@H]1C[C@@H](C)CN(C(=O)CC(=O)[O-])C1 20205102 168647250 /nfs/dbraw/zinc/64/72/50/168647250.db2.gz KHABJQKDINNPGH-OCAPTIKFSA-N -1 0 199.250 0.966 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)C1(C(=O)[O-])CCC1 52298851 168654607 /nfs/dbraw/zinc/65/46/07/168654607.db2.gz RYNBSFYFVSUXDA-BQBZGAKWSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@H]1C[C@](O)(C(=O)[O-])CCO1 69898210 168666096 /nfs/dbraw/zinc/66/60/96/168666096.db2.gz MWIHKGZDJNRTEY-FSPLSTOPSA-N -1 0 160.169 0.001 10 0 ACAERM C[C@H]1[N-]C(=S)SC1=O 39134774 168669387 /nfs/dbraw/zinc/66/93/87/168669387.db2.gz SQTTWLPPUBDNGZ-UWTATZPHSA-N -1 0 147.224 0.523 10 0 ACAERM C[C@H]1OC(C)(C)O[C@@H]1C(=O)[O-] 1762916 168671784 /nfs/dbraw/zinc/67/17/84/168671784.db2.gz HNLGBHQJNORDKW-UHNVWZDZSA-N -1 0 160.169 0.611 10 0 ACAERM C[C@H]1OC=CC=C1C(=O)[O-] 2042858 168672275 /nfs/dbraw/zinc/67/22/75/168672275.db2.gz UIKKNIPPIBNNCD-RXMQYKEDSA-N -1 0 140.138 0.930 10 0 ACAERM C[C@H]1OCC[C@H](C(=O)[O-])O1 2581372 168672603 /nfs/dbraw/zinc/67/26/03/168672603.db2.gz AGUWJLDAYXVSBT-CRCLSJGQSA-N -1 0 146.142 0.223 10 0 ACAERM C[C@H]1O[C@@H](C(=O)[O-])CS1 39065990 168673513 /nfs/dbraw/zinc/67/35/13/168673513.db2.gz HQLOYTAODDGJRH-IUYQGCFVSA-N -1 0 148.183 0.549 10 0 ACAERM C[C@H]1O[C@@H]1/C=C/C(=O)[O-] 6031806 168673907 /nfs/dbraw/zinc/67/39/07/168673907.db2.gz BCLFGOVHRPDSPY-BKDNXVRYSA-N -1 0 128.127 0.415 10 0 ACAERM C[C@H]1OC[C@@H]1CC(=O)[O-] 83428616 168674014 /nfs/dbraw/zinc/67/40/14/168674014.db2.gz VORXDZUKCOQWJO-UHNVWZDZSA-N -1 0 130.143 0.496 10 0 ACAERM C[C@H]1[C@@H](CC(=O)[O-])CCS1(=O)=O 82388775 168675995 /nfs/dbraw/zinc/67/59/95/168675995.db2.gz MYPBCXYZDHVSKX-NTSWFWBYSA-N -1 0 192.236 0.284 10 0 ACAERM C[C@](C(N)=O)(C(=O)[O-])c1ccccc1 39643276 168679595 /nfs/dbraw/zinc/67/95/95/168679595.db2.gz SXKIGECDFBHOEO-JTQLQIEISA-N -1 0 193.202 0.514 10 0 ACAERM C[C@](NN)(C(=O)[O-])c1ccccc1 58519522 168681679 /nfs/dbraw/zinc/68/16/79/168681679.db2.gz XIPZCYATKYKXIV-SECBINFHSA-N -1 0 180.207 0.450 10 0 ACAERM C[C@](NN)(C(=O)[O-])c1ccc(F)cc1 57490376 168682078 /nfs/dbraw/zinc/68/20/78/168682078.db2.gz UCXPPKPPQCAIEF-SECBINFHSA-N -1 0 198.197 0.589 10 0 ACAERM C[C@](O)(C(=O)[O-])c1nccn1C1CC1 75866813 168682448 /nfs/dbraw/zinc/68/24/48/168682448.db2.gz NROIQZWIOUKMLK-SECBINFHSA-N -1 0 196.206 0.510 10 0 ACAERM C[C@](O)(C(=O)[O-])c1ccc(N)cc1 75866536 168682590 /nfs/dbraw/zinc/68/25/90/168682590.db2.gz BBGRXNOJWKJKGJ-SECBINFHSA-N -1 0 181.191 0.561 10 0 ACAERM C[C@](O)(C(=O)[O-])c1nccs1 75866533 168682946 /nfs/dbraw/zinc/68/29/46/168682946.db2.gz ILILBXDXHHNKHM-ZCFIWIBFSA-N -1 0 173.193 0.435 10 0 ACAERM C[C@](O)(Cl)C(=O)[O-] 13525639 168683046 /nfs/dbraw/zinc/68/30/46/168683046.db2.gz DSCUFZSWIGAJKM-GSVOUGTGSA-N -1 0 124.523 0.018 10 0 ACAERM C[C@](O)(C(=O)[O-])c1ncccc1F 75866792 168683431 /nfs/dbraw/zinc/68/34/31/168683431.db2.gz UVNYHHKEDUCDPL-MRVPVSSYSA-N -1 0 185.154 0.513 10 0 ACAERM C[C@]1(C(=O)[O-])C=C[C@H](O)CC1 75542567 168684346 /nfs/dbraw/zinc/68/43/46/168684346.db2.gz WQJWWOFPFKAYHA-XPUUQOCRSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[C@@H]1O 34286230 168684896 /nfs/dbraw/zinc/68/48/96/168684896.db2.gz CXTIHRQTCGOZRS-FSPLSTOPSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@]1(C(=O)[O-])C=CCC[C@H]1O 75542551 168685261 /nfs/dbraw/zinc/68/52/61/168685261.db2.gz FIJAHSZNOVVWMM-SVRRBLITSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@]1(C(=O)[O-])CC[C@]([NH3+])(C(=O)[O-])C1 39083243 168685288 /nfs/dbraw/zinc/68/52/88/168685288.db2.gz YRYVQXINPRUUBR-JGVFFNPUSA-N -1 0 187.195 0.043 10 0 ACAERM C[C@]1(CCC(=O)[O-])CCC(=O)NC1 77272165 168685844 /nfs/dbraw/zinc/68/58/44/168685844.db2.gz HAICVEWUPADQKF-SECBINFHSA-N -1 0 185.223 0.768 10 0 ACAERM C[C@]1(CC(=O)[O-])C=CC(=O)O1 902089 168686348 /nfs/dbraw/zinc/68/63/48/168686348.db2.gz FIKLRROSHXQNFN-SSDOTTSWSA-N -1 0 156.137 0.333 10 0 in-vitro ACAERM C[S@](=O)c1cccnc1C(=O)[O-] 75576843 168694265 /nfs/dbraw/zinc/69/42/65/168694265.db2.gz KSHKVERHXNAQLX-GFCCVEGCSA-N -1 0 185.204 0.517 10 0 ACAERM C[S@](=O)C=C([O-])c1cccnc1 6519921 168694631 /nfs/dbraw/zinc/69/46/31/168694631.db2.gz AYJZEYVVBOPHID-GFCCVEGCSA-N -1 0 183.232 0.643 10 0 ACAERM C[S@](=O)C=C([O-])c1ccncc1 6519922 168694922 /nfs/dbraw/zinc/69/49/22/168694922.db2.gz UPSSEYSCZSETBN-GFCCVEGCSA-N -1 0 183.232 0.643 10 0 ACAERM Cc1[nH]c(C(=O)[O-])cc1C=O 83268330 168696182 /nfs/dbraw/zinc/69/61/82/168696182.db2.gz RPCXVOMVGMIQHR-UHFFFAOYSA-N -1 0 153.137 0.834 10 0 ACAERM Cc1[nH]c(C(=O)[O-])c(C)c1N 37624241 168696472 /nfs/dbraw/zinc/69/64/72/168696472.db2.gz OYMVWFMIUNBWHJ-UHFFFAOYSA-N -1 0 154.169 0.912 10 0 ACAERM Cc1[nH]c(=O)sc1CC(=O)[O-] 57935711 168697337 /nfs/dbraw/zinc/69/73/37/168697337.db2.gz YNFSVUFYDPPAAM-UHFFFAOYSA-N -1 0 173.193 0.372 10 0 ACAERM Cc1[nH]c(C)c(CC(=O)[O-])c1N 107101835 168698256 /nfs/dbraw/zinc/69/82/56/168698256.db2.gz VBHMRBQDKLMRIM-UHFFFAOYSA-N -1 0 168.196 0.841 10 0 ACAERM Cc1[n-][nH]c(=O)c1N=O 100249652 168702960 /nfs/dbraw/zinc/70/29/60/168702960.db2.gz CIKULXAROZVBEF-UHFFFAOYSA-N -1 0 127.103 0.822 10 0 ACAERM Cc1[n-][nH]c(=O)c1F 38538044 168704031 /nfs/dbraw/zinc/70/40/31/168704031.db2.gz LIMAINMWAMGRPC-UHFFFAOYSA-N -1 0 116.095 0.563 10 0 ACAERM Cc1c(C(=O)[O-])cnc2n[nH]cc12 82062228 168706163 /nfs/dbraw/zinc/70/61/63/168706163.db2.gz MDQIONPWTVVJNO-UHFFFAOYSA-N -1 0 177.163 0.916 10 0 ACAERM Cc1c(C(=O)[O-])c(C=O)cn1C 82402730 168706380 /nfs/dbraw/zinc/70/63/80/168706380.db2.gz OFZZLIRJGQSYBA-UHFFFAOYSA-N -1 0 167.164 0.844 10 0 ACAERM Cc1c(C(=O)[O-])noc1C=O 82406848 168707078 /nfs/dbraw/zinc/70/70/78/168707078.db2.gz WQWYNCVOZPVHLU-UHFFFAOYSA-N -1 0 155.109 0.494 10 0 ACAERM Cc1c(CC(=O)[O-])nc2n1CCO2 82395521 168708894 /nfs/dbraw/zinc/70/88/94/168708894.db2.gz HLCZJAGDYFJSPU-UHFFFAOYSA-N -1 0 182.179 0.211 10 0 ACAERM Cc1c(CC(=O)[O-])ccn1C 82407466 168709550 /nfs/dbraw/zinc/70/95/50/168709550.db2.gz BMXOACUBDMCVNR-UHFFFAOYSA-N -1 0 153.181 0.961 10 0 ACAERM Cc1c(C[C@@H](C)C(=O)[O-])cnn1C 86717836 168710000 /nfs/dbraw/zinc/71/00/00/168710000.db2.gz YYEXOPNYRHVQKM-ZCFIWIBFSA-N -1 0 182.223 0.992 10 0 ACAERM Cc1c(Cl)cc[n+]([O-])c1C(=O)[O-] 65739322 168710408 /nfs/dbraw/zinc/71/04/08/168710408.db2.gz QCUDSGLWMRRBEU-UHFFFAOYSA-N -1 0 187.582 0.980 10 0 in-vitro ACAERM Cc1cc(-c2cc(C(=O)[O-])n[nH]2)n[nH]1 74270866 168721349 /nfs/dbraw/zinc/72/13/49/168721349.db2.gz ONFYOZZPONIHGW-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM Cc1cc(C)n(C)c(=O)c1CC(=O)[O-] 82664724 168747042 /nfs/dbraw/zinc/74/70/42/168747042.db2.gz FSMQCMTZKVFXEQ-UHFFFAOYSA-N -1 0 195.218 0.629 10 0 ACAERM Cc1cc(C)n([C@@H](C)C(=O)[O-])c(=O)n1 34925887 168747794 /nfs/dbraw/zinc/74/77/94/168747794.db2.gz QUEUCTPVSXQUPM-ZETCQYMHSA-N -1 0 196.206 0.506 10 0 ACAERM Cc1cc(C=O)cc(C(=O)[O-])n1 95765860 168750221 /nfs/dbraw/zinc/75/02/21/168750221.db2.gz MZCDXCLMEGSHSJ-UHFFFAOYSA-N -1 0 165.148 0.901 10 0 ACAERM Cc1cc(CC(=O)[O-])n(C)c1 33606867 168752552 /nfs/dbraw/zinc/75/25/52/168752552.db2.gz JYLBSWKLEBNIFH-UHFFFAOYSA-N -1 0 153.181 0.961 10 0 ACAERM Cc1cc(CC(=O)[O-])cc(=O)[nH]1 95762034 168752821 /nfs/dbraw/zinc/75/28/21/168752821.db2.gz NNMGVNWNTPNDIR-UHFFFAOYSA-N -1 0 167.164 0.723 10 0 ACAERM Cc1cc(C[C@@H](C)C(=O)[O-])nn1C 82874849 168757753 /nfs/dbraw/zinc/75/77/53/168757753.db2.gz ZZPDETVSTNBGHE-ZCFIWIBFSA-N -1 0 182.223 0.992 10 0 ACAERM Cc1cc(CO)c(C(=O)[O-])c(=S)[nH]1 34215200 168758269 /nfs/dbraw/zinc/75/82/69/168758269.db2.gz XZDFQIBKUVWHSH-UHFFFAOYSA-N -1 0 199.231 0.869 10 0 ACAERM Cc1cc(N)c(C(=O)[O-])o1 82410137 168764751 /nfs/dbraw/zinc/76/47/51/168764751.db2.gz QYINPJQJXBCDCX-UHFFFAOYSA-N -1 0 141.126 0.868 10 0 ACAERM Cc1cc(N)nc(CC(=O)[O-])c1 95767333 168768326 /nfs/dbraw/zinc/76/83/26/168768326.db2.gz IULKQHIIFVGEFX-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1cc(NC(=O)NCC(=O)[O-])on1 35321526 168769578 /nfs/dbraw/zinc/76/95/78/168769578.db2.gz GXZFJEYSCCMZSW-UHFFFAOYSA-N -1 0 199.166 0.189 10 0 ACAERM Cc1cc(NCC(=O)[O-])no1 49478235 168771235 /nfs/dbraw/zinc/77/12/35/168771235.db2.gz FNNAETMXFRILGG-UHFFFAOYSA-N -1 0 156.141 0.480 10 0 ACAERM Cc1cc(=O)n(-c2cc(N)c[nH]2)[n-]1 107097765 168776344 /nfs/dbraw/zinc/77/63/44/168776344.db2.gz SDOCTNSJRULLLB-UHFFFAOYSA-N -1 0 178.195 0.797 10 0 ACAERM Cc1cc([C@@H](O)C(=O)[O-])c(C)n1C 77270577 168779321 /nfs/dbraw/zinc/77/93/21/168779321.db2.gz GLBBAKCWUYPNRP-MRVPVSSYSA-N -1 0 183.207 0.760 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])c(C)[nH]1 77263199 168783007 /nfs/dbraw/zinc/78/30/07/168783007.db2.gz XXDWJRHAKFQSCH-ZETCQYMHSA-N -1 0 169.180 0.750 10 0 ACAERM Cc1cc2ncc(CC(=O)[O-])cn2n1 95760948 168790975 /nfs/dbraw/zinc/79/09/75/168790975.db2.gz CJOUXTJSLHEDBV-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Cc1cc2n(n1)C(=O)C(C)C([O-])=N2 71475129 168791051 /nfs/dbraw/zinc/79/10/51/168791051.db2.gz JBGWGMNVGHTBRE-UHFFFAOYSA-N -1 0 179.179 0.757 10 0 ACAERM Cc1ccc(=O)n([C@H](C)C(=O)[O-])c1 57791694 168797865 /nfs/dbraw/zinc/79/78/65/168797865.db2.gz KMOVYIUDAONPBW-SSDOTTSWSA-N -1 0 181.191 0.802 10 0 ACAERM Cc1ccc(=O)n([C@@H](C)C(=O)[O-])c1 57791692 168797906 /nfs/dbraw/zinc/79/79/06/168797906.db2.gz KMOVYIUDAONPBW-ZETCQYMHSA-N -1 0 181.191 0.802 10 0 ACAERM Cc1ccc(C(=O)C(=O)[O-])nc1 75866000 168799494 /nfs/dbraw/zinc/79/94/94/168799494.db2.gz OQNSTNFMXFMODG-UHFFFAOYSA-N -1 0 165.148 0.657 10 0 ACAERM Cc1ccc(C(=O)C(=O)[O-])cn1 196767014 168799633 /nfs/dbraw/zinc/79/96/33/168799633.db2.gz IBBVSNFCPJILRV-UHFFFAOYSA-N -1 0 165.148 0.657 10 0 ACAERM Cc1ccc(C(=O)[O-])c2ncnn12 82743381 168800326 /nfs/dbraw/zinc/80/03/26/168800326.db2.gz WPEYPKRBHKJISY-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1ccc(CC(=O)[O-])n1C 82407447 168810696 /nfs/dbraw/zinc/81/06/96/168810696.db2.gz OUOFQJFIDSXSDF-UHFFFAOYSA-N -1 0 153.181 0.961 10 0 ACAERM Cc1ccc(N)cc1[C@@](C)(O)C(=O)[O-] 75866563 168824266 /nfs/dbraw/zinc/82/42/66/168824266.db2.gz KGQPFJVZKASTJZ-SNVBAGLBSA-N -1 0 195.218 0.869 10 0 ACAERM Cc1ccc(NC(=O)C(=O)[O-])nc1 35320554 168824375 /nfs/dbraw/zinc/82/43/75/168824375.db2.gz UMAMOEBZKHGQGC-UHFFFAOYSA-N -1 0 180.163 0.413 10 0 ACAERM Cc1ccc(O)c([C@@](C)(O)C(=O)[O-])c1 75866568 168829663 /nfs/dbraw/zinc/82/96/63/168829663.db2.gz NYAOTGMTCZPZLN-SNVBAGLBSA-N -1 0 196.202 0.993 10 0 ACAERM Cc1ccc(OCC(=O)[O-])cn1 39089588 168829867 /nfs/dbraw/zinc/82/98/67/168829867.db2.gz BDYADHNPWDXJNN-UHFFFAOYSA-N -1 0 167.164 0.853 10 0 ACAERM Cc1ccc(S(=O)(=O)[O-])c(N)c1 1848600 168832568 /nfs/dbraw/zinc/83/25/68/168832568.db2.gz FJHGMUDVUAXUEK-UHFFFAOYSA-N -1 0 187.220 0.824 10 0 ACAERM Cc1ccc(S(=O)(=O)[O-])cc1O 39238067 168833512 /nfs/dbraw/zinc/83/35/12/168833512.db2.gz YARIFRHBFXEJNY-UHFFFAOYSA-N -1 0 188.204 0.947 10 0 ACAERM Cc1ccc(S(=O)(=O)[O-])nn1 95090606 168834015 /nfs/dbraw/zinc/83/40/15/168834015.db2.gz IFTLKKDNJLWGAD-UHFFFAOYSA-N -1 0 174.181 0.032 10 0 ACAERM Cc1ccc([C@@H](C)NC(=O)C(=O)[O-])o1 49231549 168835586 /nfs/dbraw/zinc/83/55/86/168835586.db2.gz JMSAOYXIUULASW-ZCFIWIBFSA-N -1 0 197.190 0.850 10 0 ACAERM Cc1ccc([C@@H](O)C(=O)[O-])nc1 21985059 168837470 /nfs/dbraw/zinc/83/74/70/168837470.db2.gz VNYVIFJFKJCMCF-SSDOTTSWSA-N -1 0 167.164 0.508 10 0 ACAERM Cc1ccc([C@@H](NN)C(=O)[O-])cc1 58519503 168837765 /nfs/dbraw/zinc/83/77/65/168837765.db2.gz PYRLNPAPJDEBNT-MRVPVSSYSA-N -1 0 180.207 0.584 10 0 ACAERM Cc1ccc([C@@](C)(O)C(=O)[O-])nc1 75866856 168838132 /nfs/dbraw/zinc/83/81/32/168838132.db2.gz BVIDXOKJWVIEII-SECBINFHSA-N -1 0 181.191 0.682 10 0 ACAERM Cc1ccc([C@@](C)(NN)C(=O)[O-])cc1 57489364 168839337 /nfs/dbraw/zinc/83/93/37/168839337.db2.gz MOSVYWMRVPLTSC-SNVBAGLBSA-N -1 0 194.234 0.758 10 0 ACAERM Cc1ccc([C@H](C)C(=O)[O-])nn1 82851853 168839658 /nfs/dbraw/zinc/83/96/58/168839658.db2.gz RAZZYYGMCNAGBQ-LURJTMIESA-N -1 0 166.180 0.973 10 0 ACAERM Cc1cccc(-c2n[nH]c(=O)[n-]2)c1N 42040339 168859736 /nfs/dbraw/zinc/85/97/36/168859736.db2.gz DDICERBIAOAWNB-UHFFFAOYSA-N -1 0 190.206 0.656 10 0 ACAERM Cc1cccc(=O)n1C[C@@H](C)C(=O)[O-] 57896723 168861228 /nfs/dbraw/zinc/86/12/28/168861228.db2.gz OXVBSKZHFAJDOB-SSDOTTSWSA-N -1 0 195.218 0.877 10 0 ACAERM Cc1cccc(=O)n1CC(=O)[O-] 33521334 168861306 /nfs/dbraw/zinc/86/13/06/168861306.db2.gz XPZMFAONVNWFFV-UHFFFAOYSA-N -1 0 167.164 0.241 10 0 ACAERM Cc1cccc(N)c1S(=O)(=O)[O-] 38890423 168866996 /nfs/dbraw/zinc/86/69/96/168866996.db2.gz WVJHONXZLYKXFP-UHFFFAOYSA-N -1 0 187.220 0.824 10 0 ACAERM Cc1cccc(S(=O)(=O)[O-])c1O 5782636 168871703 /nfs/dbraw/zinc/87/17/03/168871703.db2.gz ODEFERITUOZPHJ-UHFFFAOYSA-N -1 0 188.204 0.947 10 0 ACAERM Cc1cccc([C@@H](O)C(=O)[O-])c1O 75575841 168873313 /nfs/dbraw/zinc/87/33/13/168873313.db2.gz ZYCLPPCOEOASJI-MRVPVSSYSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1ccn(C)c(=O)c1C(=O)[O-] 35567246 168885641 /nfs/dbraw/zinc/88/56/41/168885641.db2.gz YHGGAEXXLMXSLF-UHFFFAOYSA-N -1 0 167.164 0.392 10 0 ACAERM Cc1cccnc1C[C@@H](O)C(=O)[O-] 169331141 168886209 /nfs/dbraw/zinc/88/62/09/168886209.db2.gz JRHIBAUUJNOAAB-MRVPVSSYSA-N -1 0 181.191 0.378 10 0 ACAERM Cc1ccn(CCC(=O)[O-])c(=O)n1 83274597 168889020 /nfs/dbraw/zinc/88/90/20/168889020.db2.gz QBQVAZZRTZRMKP-UHFFFAOYSA-N -1 0 182.179 0.026 10 0 ACAERM Cc1cn([C@@H](C)C(=O)[O-])nn1 72155390 168898693 /nfs/dbraw/zinc/89/86/93/168898693.db2.gz YBOVSKPDWHPIDK-YFKPBYRVSA-N -1 0 155.157 0.232 10 0 ACAERM Cc1cn2c(C(=O)[O-])cnc2cn1 299890090 168899774 /nfs/dbraw/zinc/89/97/74/168899774.db2.gz UEGTXOAUOOZCCS-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1cnc(C(=O)[O-])c(N)c1 39057594 168900871 /nfs/dbraw/zinc/90/08/71/168900871.db2.gz IVSRJDYLHFTVIL-UHFFFAOYSA-N -1 0 152.153 0.670 10 0 ACAERM Cc1cnc(CO)c(O)c1C(=O)[O-] 2524969 168902928 /nfs/dbraw/zinc/90/29/28/168902928.db2.gz RENLTDLVVBNTGY-UHFFFAOYSA-N -1 0 183.163 0.286 10 0 ACAERM Cc1cnc(NC(=O)C(=O)[O-])s1 35320654 168905475 /nfs/dbraw/zinc/90/54/75/168905475.db2.gz YSLGGTIITFTBBY-UHFFFAOYSA-N -1 0 186.192 0.475 10 0 ACAERM Cc1cnc([C@@H](N)C(=O)[O-])s1 82873907 168906282 /nfs/dbraw/zinc/90/62/82/168906282.db2.gz LJTAJDJDLDSZKJ-SCSAIBSYSA-N -1 0 172.209 0.536 10 0 ACAERM Cc1cnc([C@@](C)(O)C(=O)[O-])s1 75866872 168906844 /nfs/dbraw/zinc/90/68/44/168906844.db2.gz YNWQWJRZTYVHCT-SSDOTTSWSA-N -1 0 187.220 0.744 10 0 ACAERM Cc1cnc2c(c1)ncn2CC(=O)[O-] 36252669 168908636 /nfs/dbraw/zinc/90/86/36/168908636.db2.gz FODKSLSHUBXBAK-UHFFFAOYSA-N -1 0 191.190 0.824 10 0 ACAERM Cc1cnc([C@](C)(O)C(=O)[O-])s1 75866871 168908725 /nfs/dbraw/zinc/90/87/25/168908725.db2.gz YNWQWJRZTYVHCT-ZETCQYMHSA-N -1 0 187.220 0.744 10 0 ACAERM Cc1cnc2c(N)c(C(=O)[O-])nn2c1 82389071 168908990 /nfs/dbraw/zinc/90/89/90/168908990.db2.gz RTCYZRYTPVUXJW-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM Cc1cnc2n1CC[C@@H]2C(=O)[O-] 82403121 168910618 /nfs/dbraw/zinc/91/06/18/168910618.db2.gz FADIFRGFORDIAO-LURJTMIESA-N -1 0 166.180 0.763 10 0 ACAERM Cc1cncnc1OCC(=O)[O-] 82402228 168914119 /nfs/dbraw/zinc/91/41/19/168914119.db2.gz MWPDESSOOMDSAI-UHFFFAOYSA-N -1 0 168.152 0.248 10 0 ACAERM Cc1cnnn1[C@@H](C)C(=O)[O-] 62429837 168917803 /nfs/dbraw/zinc/91/78/03/168917803.db2.gz QIRWYAKDBPGSFE-YFKPBYRVSA-N -1 0 155.157 0.232 10 0 ACAERM Cc1coc(CC(=O)[O-])n1 82410126 168918305 /nfs/dbraw/zinc/91/83/05/168918305.db2.gz XVINSFHPAMHFRB-UHFFFAOYSA-N -1 0 141.126 0.610 10 0 ACAERM Cc1csc(=O)n1C/C=C/C(=O)[O-] 51859199 168918695 /nfs/dbraw/zinc/91/86/95/168918695.db2.gz PNYFTLFSYJIKDN-NSCUHMNNSA-N -1 0 199.231 0.859 10 0 ACAERM Cc1csc(=N)n1CC(=O)[O-] 103815922 168918880 /nfs/dbraw/zinc/91/88/80/168918880.db2.gz RMXYKKCCPWPQMX-UHFFFAOYSA-N -1 0 172.209 0.422 10 0 ACAERM Cc1coc([C@](C)(O)C(=O)[O-])n1 75867391 168919243 /nfs/dbraw/zinc/91/92/43/168919243.db2.gz RQINTJSJMTTXBM-ZETCQYMHSA-N -1 0 171.152 0.275 10 0 ACAERM Cc1csc([C@](C)(O)C(=O)[O-])n1 75866859 168921987 /nfs/dbraw/zinc/92/19/87/168921987.db2.gz JRPOONSJWUTNJY-ZETCQYMHSA-N -1 0 187.220 0.744 10 0 ACAERM Cc1csc([C@H](O)C(=O)[O-])n1 76163464 168922525 /nfs/dbraw/zinc/92/25/25/168922525.db2.gz QSUMMJRLRSNXQC-BYPYZUCNSA-N -1 0 173.193 0.570 10 0 ACAERM Cc1[nH]nc2nc(N)c(C(=O)[O-])cc12 82389039 168929289 /nfs/dbraw/zinc/92/92/89/168929289.db2.gz KSQCMBPOWLAQEA-UHFFFAOYSA-N -1 0 192.178 0.547 10 0 ACAERM Cc1nc(C(C)C)nn1CC(=O)[O-] 82655628 168933834 /nfs/dbraw/zinc/93/38/34/168933834.db2.gz ZARIQCAJSJHNAM-UHFFFAOYSA-N -1 0 183.211 0.795 10 0 ACAERM Cc1nc(C)c(C)c(OCC(=O)[O-])n1 45950468 168934169 /nfs/dbraw/zinc/93/41/69/168934169.db2.gz NLBMSFFYBODDLB-UHFFFAOYSA-N -1 0 196.206 0.865 10 0 ACAERM Cc1nc(C)nc(CC(=O)[O-])n1 82529054 168935150 /nfs/dbraw/zinc/93/51/50/168935150.db2.gz GVLGFEDBJKDOQS-UHFFFAOYSA-N -1 0 167.168 0.116 10 0 ACAERM Cc1nc(C)n2c1[C@H](C(=O)[O-])NC2=O 82386862 168935241 /nfs/dbraw/zinc/93/52/41/168935241.db2.gz WLRBNHYKPDWJBF-RXMQYKEDSA-N -1 0 195.178 0.197 10 0 ACAERM Cc1nc(C)c(NCC(=O)[O-])nc1C 62208611 168935532 /nfs/dbraw/zinc/93/55/32/168935532.db2.gz SHFHEMDDWUVOGL-UHFFFAOYSA-N -1 0 195.222 0.898 10 0 ACAERM Cc1nc(CC(=O)[O-])cn1C 71493993 168936547 /nfs/dbraw/zinc/93/65/47/168936547.db2.gz NQNBTZYDBTVPJA-UHFFFAOYSA-N -1 0 154.169 0.356 10 0 ACAERM Cc1nc(CC(=O)[O-])c(C)o1 49632704 168936636 /nfs/dbraw/zinc/93/66/36/168936636.db2.gz FLWJCYAVOHTFCP-UHFFFAOYSA-N -1 0 155.153 0.919 10 0 ACAERM Cc1nc(CC(=O)[O-])oc1C 82406826 168937426 /nfs/dbraw/zinc/93/74/26/168937426.db2.gz CJCDOXUYMBHNBK-UHFFFAOYSA-N -1 0 155.153 0.919 10 0 ACAERM Cc1nc(CC(=O)[O-])[nH]c1C 82407134 168937562 /nfs/dbraw/zinc/93/75/62/168937562.db2.gz OAYHSXVJONMMNY-UHFFFAOYSA-N -1 0 154.169 0.654 10 0 ACAERM Cc1nc(C2(C(=O)[O-])CC2)nn1C 82873429 168937668 /nfs/dbraw/zinc/93/76/68/168937668.db2.gz PMXTZNXDEREREM-UHFFFAOYSA-N -1 0 181.195 0.240 10 0 ACAERM Cc1nc(C2CC2)nnc1C(=O)[O-] 26466445 168937824 /nfs/dbraw/zinc/93/78/24/168937824.db2.gz HYPQXDCYMWSAMG-UHFFFAOYSA-N -1 0 179.179 0.756 10 0 ACAERM Cc1nc(CCC(=O)[O-])cc(=O)[nH]1 82529693 168938876 /nfs/dbraw/zinc/93/88/76/168938876.db2.gz KSARRTULQLPDGE-UHFFFAOYSA-N -1 0 182.179 0.096 10 0 ACAERM Cc1nc(C[C@@H](O)C(=O)[O-])oc1C 76164686 168940505 /nfs/dbraw/zinc/94/05/05/168940505.db2.gz BFJPRRLWKVBABV-ZCFIWIBFSA-N -1 0 185.179 0.279 10 0 ACAERM Cc1nc(CO)nc(C)c1CC(=O)[O-] 40543627 168940914 /nfs/dbraw/zinc/94/09/14/168940914.db2.gz BPROAZDFFKCVEM-UHFFFAOYSA-N -1 0 196.206 0.213 10 0 ACAERM Cc1[nH]c(=NN)sc1C(=O)[O-] 26479904 168946707 /nfs/dbraw/zinc/94/67/07/168946707.db2.gz ZDVJEHGDWFKNKN-UHFFFAOYSA-N -1 0 173.197 0.435 10 0 ACAERM CC1NC(=O)C(C(=O)[O-])=CC1=O 75557315 168947246 /nfs/dbraw/zinc/94/72/46/168947246.db2.gz VURWHBVQBFJKNL-UHFFFAOYSA-N -1 0 169.136 0.499 10 0 ACAERM Cc1nc2s[n-]nc-2c(=O)n1 39206915 168947286 /nfs/dbraw/zinc/94/72/86/168947286.db2.gz VYPCLAWRAYVQLO-UHFFFAOYSA-N -1 0 168.181 0.495 10 0 ACAERM Cc1nc(Cl)[n-]c(=O)n1 72192366 168947841 /nfs/dbraw/zinc/94/78/41/168947841.db2.gz NYBAQIWXJBZFBD-UHFFFAOYSA-N -1 0 145.549 0.539 10 0 ACAERM Cc1nc([C@H]2C[C@@H]2C(=O)[O-])n(C)n1 54499569 168951198 /nfs/dbraw/zinc/95/11/98/168951198.db2.gz LLXQMMVOPCMKPN-WDSKDSINSA-N -1 0 181.195 0.312 10 0 ACAERM Cc1nc([C@H](C)C(=O)[O-])nn1C 82854208 168951264 /nfs/dbraw/zinc/95/12/64/168951264.db2.gz HGMBBENOLNSKJE-BYPYZUCNSA-N -1 0 169.184 0.312 10 0 ACAERM Cc1nc([C@@](C)(O)C(=O)[O-])oc1C 75867399 168951549 /nfs/dbraw/zinc/95/15/49/168951549.db2.gz ZJXMWKHJOIHJJJ-MRVPVSSYSA-N -1 0 185.179 0.584 10 0 ACAERM Cc1nc2n[nH]cc2cc1C(=O)[O-] 40543741 168952784 /nfs/dbraw/zinc/95/27/84/168952784.db2.gz JUJPIDHGKUEZOT-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Cc1nc2c(C)nc(C(=O)[O-])cn2n1 82389047 168953620 /nfs/dbraw/zinc/95/36/20/168953620.db2.gz MZDFYBMKHAJTTI-UHFFFAOYSA-N -1 0 192.178 0.439 10 0 ACAERM Cc1nc2c(n1C)[C@@H](C(=O)[O-])CC2 82396647 168954585 /nfs/dbraw/zinc/95/45/85/168954585.db2.gz ARMOSVXQLDKSKX-LURJTMIESA-N -1 0 180.207 0.843 10 0 ACAERM Cc1nc2c(n1C)C[C@H](C(=O)[O-])CC2 82894311 168954776 /nfs/dbraw/zinc/95/47/76/168954776.db2.gz SJFCACVEWKIURZ-SSDOTTSWSA-N -1 0 194.234 0.918 10 0 ACAERM Cc1nc2c(c(C(=O)[O-])n1)COCC2 82387599 168955070 /nfs/dbraw/zinc/95/50/70/168955070.db2.gz YICNNJKRKHJKRL-UHFFFAOYSA-N -1 0 194.190 0.556 10 0 ACAERM Cc1nc2cc(C(=O)[O-])n(C)c2[nH]1 76603028 168956436 /nfs/dbraw/zinc/95/64/36/168956436.db2.gz NMCANTXIXOHKOE-UHFFFAOYSA-N -1 0 179.179 0.908 10 0 ACAERM Cc1nc2cc(C(=O)[O-])ccc2n1N 39083613 168956976 /nfs/dbraw/zinc/95/69/76/168956976.db2.gz UIFBNVSNDLSOQD-UHFFFAOYSA-N -1 0 191.190 0.757 10 0 ACAERM Cc1nc2cc(C(=O)[O-])ccn2n1 82749674 168957374 /nfs/dbraw/zinc/95/73/74/168957374.db2.gz LGMQTYKQVDSQDX-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1nc2cccc(N)n2c1C(=O)[O-] 82389737 168957887 /nfs/dbraw/zinc/95/78/87/168957887.db2.gz DXBNRTHEMTYBCV-UHFFFAOYSA-N -1 0 191.190 0.923 10 0 ACAERM Cc1nc2cnccn2c1CC(=O)[O-] 82889080 168960205 /nfs/dbraw/zinc/96/02/05/168960205.db2.gz OOZZUTMMAMTDRL-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Cc1nc2n(c1CCC(=O)[O-])CCO2 82386019 168960435 /nfs/dbraw/zinc/96/04/35/168960435.db2.gz GULUJWCJRXNAMR-UHFFFAOYSA-N -1 0 196.206 0.601 10 0 ACAERM Cc1nc[n+]([O-])c(C)c1[O-] 34593534 168961626 /nfs/dbraw/zinc/96/16/26/168961626.db2.gz RJJWHGLLTUNIBV-UHFFFAOYSA-N -1 0 140.142 0.037 10 0 ACAERM Cc1nc2scnn2c1C(=O)[O-] 31974161 168961744 /nfs/dbraw/zinc/96/17/44/168961744.db2.gz RZQXWXCYRPMZTA-UHFFFAOYSA-N -1 0 183.192 0.797 10 0 ACAERM Cc1ncc(C=O)c(C(=O)[O-])c1O 895999 168963460 /nfs/dbraw/zinc/96/34/60/168963460.db2.gz JTWNWNJMNSJYDL-UHFFFAOYSA-N -1 0 181.147 0.606 10 0 endogenous,in-man ACAERM Cc1ncc(NCC(=O)[O-])nc1C 62208610 168966237 /nfs/dbraw/zinc/96/62/37/168966237.db2.gz PWSHNIBPORTUBK-UHFFFAOYSA-N -1 0 181.195 0.590 10 0 ACAERM Cc1ncc2ccc(C(=O)[O-])n2n1 82398506 168967924 /nfs/dbraw/zinc/96/79/24/168967924.db2.gz NCJGDOARTNKKJC-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1ncc2ncc(C(=O)[O-])c(N)n12 89210777 168969542 /nfs/dbraw/zinc/96/95/42/168969542.db2.gz CACMREZVIQBBPE-UHFFFAOYSA-N -1 0 192.178 0.318 10 0 ACAERM Cc1nccnc1S(=O)(=O)[O-] 95090603 168976689 /nfs/dbraw/zinc/97/66/89/168976689.db2.gz RKLSKVJLGDVXET-UHFFFAOYSA-N -1 0 174.181 0.032 10 0 ACAERM Cc1ncnc(C)c1OCC(=O)[O-] 19770060 168978849 /nfs/dbraw/zinc/97/88/49/168978849.db2.gz CSXLDDUWVIULLX-UHFFFAOYSA-N -1 0 182.179 0.557 10 0 ACAERM Cc1nn(C)c(C)c1CC(=O)C(=O)[O-] 35320530 168982100 /nfs/dbraw/zinc/98/21/00/168982100.db2.gz PGDUHWNLFHZLJB-UHFFFAOYSA-N -1 0 196.206 0.233 10 0 ACAERM Cc1nn(C)c(C(=O)[O-])c1N 39133776 168982780 /nfs/dbraw/zinc/98/27/80/168982780.db2.gz KZNQLBVFRTVUIJ-UHFFFAOYSA-N -1 0 155.157 0.009 10 0 ACAERM Cc1nn(C)c2cnn(CC(=O)[O-])c12 45921197 168983387 /nfs/dbraw/zinc/98/33/87/168983387.db2.gz FFJYBRDLSTXQCC-UHFFFAOYSA-N -1 0 194.194 0.163 10 0 ACAERM Cc1nn(C)c2c1CC[C@H](C(=O)[O-])C2 82387330 168983414 /nfs/dbraw/zinc/98/34/14/168983414.db2.gz GMFCNFNSJPQCHF-ZETCQYMHSA-N -1 0 194.234 0.918 10 0 ACAERM Cc1nn(C)c(C[C@@H](C)O)c1C(=O)[O-] 39306131 168983583 /nfs/dbraw/zinc/98/35/83/168983583.db2.gz HLMVLBKFBNTWIU-RXMQYKEDSA-N -1 0 198.222 0.350 10 0 ACAERM Cc1nn(C)c2cc(C(=O)[O-])n(C)c12 45929677 168983676 /nfs/dbraw/zinc/98/36/76/168983676.db2.gz RQGTZYVJVPOWDO-UHFFFAOYSA-N -1 0 193.206 0.918 10 0 ACAERM Cc1nn(C)c2oc(N)c(C(=O)[O-])c12 76207939 168984703 /nfs/dbraw/zinc/98/47/03/168984703.db2.gz FPZIHPMHYJILKI-UHFFFAOYSA-N -1 0 195.178 0.755 10 0 ACAERM Cc1nn(C)cc1/C=C\C(=O)[O-] 33745598 168986156 /nfs/dbraw/zinc/98/61/56/168986156.db2.gz LZUAQZPCFIJVEV-ARJAWSKDSA-N -1 0 166.180 0.826 10 0 ACAERM Cc1nn(C)cc1C[C@@H](C)C(=O)[O-] 82874837 168986546 /nfs/dbraw/zinc/98/65/46/168986546.db2.gz GCMQGNXRUCZXKS-ZCFIWIBFSA-N -1 0 182.223 0.992 10 0 ACAERM Cc1nnc(CCC(=O)[O-])n1C1CC1 42031652 168989043 /nfs/dbraw/zinc/98/90/43/168989043.db2.gz AZDKAOVLNDGLNR-UHFFFAOYSA-N -1 0 195.222 0.939 10 0 ACAERM Cc1nnc(CCC(=O)[O-])c(C)n1 82396080 168989199 /nfs/dbraw/zinc/98/91/99/168989199.db2.gz YFRDLBSNYYTJBA-UHFFFAOYSA-N -1 0 181.195 0.506 10 0 ACAERM Cc1nnc(C(=O)[O-])n1C1CC1 75852145 168989527 /nfs/dbraw/zinc/98/95/27/168989527.db2.gz LFBZCZPPRKURGB-UHFFFAOYSA-N -1 0 167.168 0.620 10 0 ACAERM Cc1nnc(C2(C(=O)[O-])CC2)n1C 82873488 168990394 /nfs/dbraw/zinc/99/03/94/168990394.db2.gz ZFPSAJRZOZZSOI-UHFFFAOYSA-N -1 0 181.195 0.240 10 0 ACAERM Cc1nnc(C[C@H](C)C(=O)[O-])n1C 82875750 168991489 /nfs/dbraw/zinc/99/14/89/168991489.db2.gz IZMCMPZLSLTVTI-YFKPBYRVSA-N -1 0 183.211 0.387 10 0 ACAERM Cc1nnc(C[C@@H](C)C(=O)[O-])o1 58518373 168991662 /nfs/dbraw/zinc/99/16/62/168991662.db2.gz ZYTMMUQFISTBQF-SCSAIBSYSA-N -1 0 170.168 0.641 10 0 ACAERM Cc1nnc([C@@H](C)CC(=O)[O-])n1C 82875751 168992642 /nfs/dbraw/zinc/99/26/42/168992642.db2.gz ZYIPFHNPCJIJFP-YFKPBYRVSA-N -1 0 183.211 0.702 10 0 ACAERM Cc1nc2nc(C(=O)[O-])cc-2[n-][nH+]1 82398011 168994659 /nfs/dbraw/zinc/99/46/59/168994659.db2.gz NMPBOZOZQQMNID-UHFFFAOYSA-N -1 0 178.151 0.360 10 0 ACAERM Cc1nnc([C@H]2C[C@H]2C(=O)[O-])n1C 42031627 168994704 /nfs/dbraw/zinc/99/47/04/168994704.db2.gz KRGJIRCRZZRGFG-NTSWFWBYSA-N -1 0 181.195 0.312 10 0 ACAERM Cc1nnc2ncc(C(=O)[O-])cn12 82397998 168995053 /nfs/dbraw/zinc/99/50/53/168995053.db2.gz VDLYQMWNEGRKJL-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM Cc1nnc2n1CC[C@H](CC(=O)[O-])C2 82386594 168995227 /nfs/dbraw/zinc/99/52/27/168995227.db2.gz IYZQFDGSCZDMQY-ZETCQYMHSA-N -1 0 195.222 0.624 10 0 ACAERM Cc1nnnn1[C@H](C(=O)[O-])C(C)C 62468266 168996347 /nfs/dbraw/zinc/99/63/47/168996347.db2.gz MBBQULOXZYQOLO-LURJTMIESA-N -1 0 184.199 0.263 10 0 ACAERM Cc1noc(C)c1C(=O)C(=O)[O-] 36893438 168996788 /nfs/dbraw/zinc/99/67/88/168996788.db2.gz MOKXOGKIFNCMDZ-UHFFFAOYSA-N -1 0 169.136 0.559 10 0 ACAERM Cc1noc(C)c1[C@@H](O)CC(=O)[O-] 82392905 168998988 /nfs/dbraw/zinc/99/89/88/168998988.db2.gz WYXNXGIMOQRBIW-LURJTMIESA-N -1 0 185.179 0.800 10 0 ACAERM Cc1noc(C)c1[C@H](O)CC(=O)[O-] 82392904 168999612 /nfs/dbraw/zinc/99/96/12/168999612.db2.gz WYXNXGIMOQRBIW-ZCFIWIBFSA-N -1 0 185.179 0.800 10 0 ACAERM Cc1noc(SCC(=O)[O-])n1 61881266 169000767 /nfs/dbraw/zinc/00/07/67/169000767.db2.gz OABVZPPNBKOXQA-UHFFFAOYSA-N -1 0 174.181 0.555 10 0 ACAERM Cc1noc(N)c1CCC(=O)[O-] 38434030 169001019 /nfs/dbraw/zinc/00/10/19/169001019.db2.gz PIVISUWIRXCHGO-UHFFFAOYSA-N -1 0 170.168 0.582 10 0 ACAERM Cc1noc(CO)c1C(=O)[O-] 82406137 169001652 /nfs/dbraw/zinc/00/16/52/169001652.db2.gz AGXCPMTVHZRLNM-UHFFFAOYSA-N -1 0 157.125 0.174 10 0 ACAERM Cc1noc(CN[C@H](C)CC(=O)[O-])n1 38034617 169001690 /nfs/dbraw/zinc/00/16/90/169001690.db2.gz GWODUCFTIUUZCA-RXMQYKEDSA-N -1 0 199.210 0.331 10 0 ACAERM Cc1noc(CN[C@@H](C)CC(=O)[O-])n1 38034616 169001850 /nfs/dbraw/zinc/00/18/50/169001850.db2.gz GWODUCFTIUUZCA-YFKPBYRVSA-N -1 0 199.210 0.331 10 0 ACAERM Cc1noc(NC=N)c1C(=O)[O-] 39113304 169001902 /nfs/dbraw/zinc/00/19/02/169001902.db2.gz VEFJZYWZWWEENW-UHFFFAOYSA-N -1 0 169.140 0.700 10 0 ACAERM Cc1noc2[nH]c(=O)c(C(=O)[O-])cc12 82387678 169003116 /nfs/dbraw/zinc/00/31/16/169003116.db2.gz QRBNLIGHVZAIBX-UHFFFAOYSA-N -1 0 194.146 0.935 10 0 ACAERM Cc1noc2c(=NN)[n-]nc(Cl)c12 34101541 169003455 /nfs/dbraw/zinc/00/34/55/169003455.db2.gz JSOATKKHRYFAGX-UHFFFAOYSA-N -1 0 199.601 0.865 10 0 ACAERM Cc1noc2nc(N)c(C(=O)[O-])cc12 82388492 169003815 /nfs/dbraw/zinc/00/38/15/169003815.db2.gz SERHUZOXXZNECZ-UHFFFAOYSA-N -1 0 193.162 0.812 10 0 ACAERM Cc1nsc(CCC(=O)[O-])n1 82400196 169004177 /nfs/dbraw/zinc/00/41/77/169004177.db2.gz PUZBSGKTFKRGPW-UHFFFAOYSA-N -1 0 172.209 0.864 10 0 ACAERM Cc1nc(=O)s[n-]1 39250742 169004915 /nfs/dbraw/zinc/00/49/15/169004915.db2.gz VVCKHHJMPOIXAQ-UHFFFAOYSA-N -1 0 116.145 0.552 10 0 ACAERM Cc1nsc(=NN)[n-]1 32158312 169005224 /nfs/dbraw/zinc/00/52/24/169005224.db2.gz XTMSUZWMADSAPP-UHFFFAOYSA-N -1 0 130.176 0.132 10 0 ACAERM Cc1nocc1S(=O)(=O)[O-] 39113123 169005994 /nfs/dbraw/zinc/00/59/94/169005994.db2.gz NDAUMVAYFRGGFU-UHFFFAOYSA-N -1 0 163.154 0.230 10 0 ACAERM Cc1nsc(CC(=O)[O-])n1 82405747 169006076 /nfs/dbraw/zinc/00/60/76/169006076.db2.gz WWLBDJPQGSPFAJ-UHFFFAOYSA-N -1 0 158.182 0.474 10 0 ACAERM Cc1nsc(NC=O)c1C(=O)[O-] 40456407 169006079 /nfs/dbraw/zinc/00/60/79/169006079.db2.gz BCGQCWVCQPGXHK-UHFFFAOYSA-N -1 0 186.192 0.718 10 0 ACAERM Cc1nsc2c(=O)n(C)cc([O-])c12 82385848 169006781 /nfs/dbraw/zinc/00/67/81/169006781.db2.gz NIRXZVVUTAHZDT-UHFFFAOYSA-N -1 0 196.231 0.720 10 0 ACAERM Cc1nsnc1CCC(=O)[O-] 26466390 169006928 /nfs/dbraw/zinc/00/69/28/169006928.db2.gz GCMQSIYVGSTZMS-UHFFFAOYSA-N -1 0 172.209 0.864 10 0 ACAERM Cc1oc(=O)cc(O)c1C(=O)[O-] 75558363 169006945 /nfs/dbraw/zinc/00/69/45/169006945.db2.gz INZJJDXIUXWKGG-UHFFFAOYSA-N -1 0 170.120 0.352 10 0 ACAERM Cc1nsnc1/C=C/C(=O)[O-] 26466378 169006979 /nfs/dbraw/zinc/00/69/79/169006979.db2.gz IBLQWNRNDRBOJA-NSCUHMNNSA-N -1 0 170.193 0.944 10 0 ACAERM Cc1oc(CC(=O)[O-])cc1N 105724030 169007089 /nfs/dbraw/zinc/00/70/89/169007089.db2.gz AZHPGMLECYXARF-UHFFFAOYSA-N -1 0 155.153 0.797 10 0 ACAERM Cc1oc(C(=O)[O-])cc1N 62350595 169007231 /nfs/dbraw/zinc/00/72/31/169007231.db2.gz PHVPRDZOWMQALQ-UHFFFAOYSA-N -1 0 141.126 0.868 10 0 ACAERM Cc1oc(C(C)(C)O)nc1C(=O)[O-] 75846153 169008240 /nfs/dbraw/zinc/00/82/40/169008240.db2.gz HBVHOMMBAIKDPW-UHFFFAOYSA-N -1 0 185.179 0.909 10 0 ACAERM Cc1nsnc1CC(=O)[O-] 26466385 169008266 /nfs/dbraw/zinc/00/82/66/169008266.db2.gz SNCGHZWQHRGGFF-UHFFFAOYSA-N -1 0 158.182 0.474 10 0 ACAERM Cc1oc(CN)nc1C(=O)[O-] 75844965 169008560 /nfs/dbraw/zinc/00/85/60/169008560.db2.gz LRGOPKLRRPYNCL-UHFFFAOYSA-N -1 0 156.141 0.140 10 0 ACAERM Cc1oc([C@H](C)N)nc1C(=O)[O-] 38363125 169009116 /nfs/dbraw/zinc/00/91/16/169009116.db2.gz PUACPIPASJLDBL-VKHMYHEASA-N -1 0 170.168 0.701 10 0 ACAERM Cc1occ(O)c(=O)c1C(=O)[O-] 66105188 169009255 /nfs/dbraw/zinc/00/92/55/169009255.db2.gz NFPVFWUVBGEVHR-UHFFFAOYSA-N -1 0 170.120 0.352 10 0 ACAERM Cc1oc(N)nc1C(=O)[O-] 75843777 169009317 /nfs/dbraw/zinc/00/93/17/169009317.db2.gz HBFMXCYYIJTLSK-UHFFFAOYSA-N -1 0 142.114 0.263 10 0 ACAERM Cc1oc([C@@H](C)N)nc1C(=O)[O-] 39058826 169009764 /nfs/dbraw/zinc/00/97/64/169009764.db2.gz PUACPIPASJLDBL-GSVOUGTGSA-N -1 0 170.168 0.701 10 0 ACAERM Cc1occ(C(=O)[O-])c1CO 75542366 169009854 /nfs/dbraw/zinc/00/98/54/169009854.db2.gz PCXWXATTZFEYSO-UHFFFAOYSA-N -1 0 156.137 0.779 10 0 ACAERM Cc1occ2c(=O)[n-][nH]c(=O)c12 26506715 169010073 /nfs/dbraw/zinc/01/00/73/169010073.db2.gz CXCZQSGWRKQGBD-UHFFFAOYSA-N -1 0 166.136 0.530 10 0 ACAERM Cc1occc1CN(C)C(=O)C(=O)[O-] 42450138 169011202 /nfs/dbraw/zinc/01/12/02/169011202.db2.gz GXJUJTOZMVYBOO-UHFFFAOYSA-N -1 0 197.190 0.631 10 0 ACAERM Cc1oncc1C(=O)C(=O)[O-] 82406851 169012413 /nfs/dbraw/zinc/01/24/13/169012413.db2.gz ALCRICUQMVKLAZ-UHFFFAOYSA-N -1 0 155.109 0.250 10 0 ACAERM Cc1onc(C(=O)[O-])c1N 82409825 169012875 /nfs/dbraw/zinc/01/28/75/169012875.db2.gz SNNYVRZBJWXLOV-UHFFFAOYSA-N -1 0 142.114 0.263 10 0 ACAERM Cc1onc2c1CN(C)[C@H]2C(=O)[O-] 82395527 169012926 /nfs/dbraw/zinc/01/29/26/169012926.db2.gz QWLTZYFQFCIYIK-SSDOTTSWSA-N -1 0 182.179 0.554 10 0 ACAERM Cc1oncc1C(=O)N(C)CC(=O)[O-] 21953709 169012963 /nfs/dbraw/zinc/01/29/63/169012963.db2.gz GXOSCNLBYYDYSI-UHFFFAOYSA-N -1 0 198.178 0.140 10 0 ACAERM Cc1onc2c1CN(C)[C@@H]2C(=O)[O-] 82395528 169013066 /nfs/dbraw/zinc/01/30/66/169013066.db2.gz QWLTZYFQFCIYIK-ZETCQYMHSA-N -1 0 182.179 0.554 10 0 ACAERM Cc1oncc1C(=O)NCCC(=O)[O-] 21958911 169013274 /nfs/dbraw/zinc/01/32/74/169013274.db2.gz DBVRNDLCWSOIQE-UHFFFAOYSA-N -1 0 198.178 0.188 10 0 ACAERM Cc1o[n-]c(=O)c1F 146688859 169013501 /nfs/dbraw/zinc/01/35/01/169013501.db2.gz LWDJOADQGRUILB-UHFFFAOYSA-N -1 0 117.079 0.828 10 0 ACAERM Cc1onc2c1CN[C@@H]2C(=O)[O-] 82402265 169013811 /nfs/dbraw/zinc/01/38/11/169013811.db2.gz QNZNFSOFXAIBGA-LURJTMIESA-N -1 0 168.152 0.212 10 0 ACAERM Cc1onc(C=O)c1C(=O)[O-] 82406849 169013866 /nfs/dbraw/zinc/01/38/66/169013866.db2.gz QLOQPNPXRGXMQY-UHFFFAOYSA-N -1 0 155.109 0.494 10 0 ACAERM Cc1onc2c1CN[C@H]2C(=O)[O-] 82402264 169014026 /nfs/dbraw/zinc/01/40/26/169014026.db2.gz QNZNFSOFXAIBGA-ZCFIWIBFSA-N -1 0 168.152 0.212 10 0 ACAERM Cc1oncc1S(=O)(=O)[O-] 39113122 169014704 /nfs/dbraw/zinc/01/47/04/169014704.db2.gz LJNAUMRVTGLRAK-UHFFFAOYSA-N -1 0 163.154 0.230 10 0 ACAERM CC1SC(=O)[N-]C1=O 39134792 169015522 /nfs/dbraw/zinc/01/55/22/169015522.db2.gz ZEBFIWQEXWXSHY-UHFFFAOYSA-N -1 0 131.156 0.450 10 0 ACAERM Cc1snnc1CC(=O)[O-] 82849925 169016188 /nfs/dbraw/zinc/01/61/88/169016188.db2.gz RLMBDXRCPPQXEE-UHFFFAOYSA-N -1 0 158.182 0.474 10 0 ACAERM CC1SN=C(C(=O)[O-])C1=O 39058104 169016322 /nfs/dbraw/zinc/01/63/22/169016322.db2.gz NUSMUKZICSYFFF-UHFFFAOYSA-N -1 0 159.166 0.855 10 0 ACAERM Cn1[n-]c2c(c1=O)N1CCC2CC1 72418394 169028057 /nfs/dbraw/zinc/02/80/57/169028057.db2.gz UFMKPEREAGXCEO-UHFFFAOYSA-N -1 0 179.223 0.411 10 0 ACAERM Cn1c(=O)oc2cc(C(=O)[O-])ccc21 34474873 169029375 /nfs/dbraw/zinc/02/93/75/169029375.db2.gz GDYGHBVAKDATHL-UHFFFAOYSA-N -1 0 193.158 0.830 10 0 ACAERM Cn1[n-]cc(Cl)c1=O 90502887 169029628 /nfs/dbraw/zinc/02/96/28/169029628.db2.gz YLCOBAGNOWFPFU-UHFFFAOYSA-N -1 0 132.550 0.367 10 0 ACAERM Cn1[nH]cc2c(=S)[n-]c(=O)nc1-2 100360711 169029977 /nfs/dbraw/zinc/02/99/77/169029977.db2.gz AJGOPXZMOXASMM-UHFFFAOYSA-N -1 0 182.208 0.271 10 0 ACAERM Cn1c(=O)cc(C(=O)[O-])c2occc21 82388540 169030106 /nfs/dbraw/zinc/03/01/06/169030106.db2.gz GYQZTYHSOXMCOR-UHFFFAOYSA-N -1 0 193.158 0.830 10 0 ACAERM Cn1[nH]cc2c(=O)[n-]c(=S)nc1-2 100360942 169030137 /nfs/dbraw/zinc/03/01/37/169030137.db2.gz DNTRKMJEYGVYJY-UHFFFAOYSA-N -1 0 182.208 0.271 10 0 ACAERM Cn1c(C(=O)[O-])[n+]([O-])c2ccccc21 95922671 169030532 /nfs/dbraw/zinc/03/05/32/169030532.db2.gz ZCJQDLJCZAHIRN-UHFFFAOYSA-N -1 0 192.174 0.510 10 0 ACAERM Cn1c(C(=O)[O-])cnc1C1CC1 77604619 169030663 /nfs/dbraw/zinc/03/06/63/169030663.db2.gz PSPFHRHBUVXBKK-UHFFFAOYSA-N -1 0 166.180 0.996 10 0 ACAERM Cn1c(C(=O)[O-])nc2cc(O)ccc21 75852086 169030750 /nfs/dbraw/zinc/03/07/50/169030750.db2.gz NOCTUZARYAQWLC-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM Cn1c(C(=O)[O-])c(N)c2cccnc21 19770017 169030931 /nfs/dbraw/zinc/03/09/31/169030931.db2.gz AUULYLRMJSOZFK-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM Cn1c(C(=O)[O-])nnc1N1CCCC1 20273741 169031289 /nfs/dbraw/zinc/03/12/89/169031289.db2.gz UZGBTRUVGJBLMO-UHFFFAOYSA-N -1 0 196.210 0.114 10 0 ACAERM Cn1c(CC(=O)[O-])csc1=O 33503314 169031290 /nfs/dbraw/zinc/03/12/90/169031290.db2.gz HOMTXZHAJKIEFG-UHFFFAOYSA-N -1 0 173.193 0.074 10 0 ACAERM Cn1c(C(=O)[O-])cc2nc[nH]c21 76594987 169031406 /nfs/dbraw/zinc/03/14/06/169031406.db2.gz CCUQGGZRKIQYBG-UHFFFAOYSA-N -1 0 165.152 0.600 10 0 ACAERM Cn1c(CC(=O)[O-])nc2c1CCCC2 76121419 169031446 /nfs/dbraw/zinc/03/14/46/169031446.db2.gz AATSCBXLLKFTSI-UHFFFAOYSA-N -1 0 194.234 0.926 10 0 ACAERM Cn1c(CC(=O)[O-])cn2ccnc12 82397330 169031486 /nfs/dbraw/zinc/03/14/86/169031486.db2.gz JYVGXMKKRPGGBB-UHFFFAOYSA-N -1 0 179.179 0.300 10 0 ACAERM CN1C(=O)C(C2CC2)N=C1C(=O)[O-] 82395509 169031624 /nfs/dbraw/zinc/03/16/24/169031624.db2.gz ZTBUIHLQGAHRSG-UHFFFAOYSA-N -1 0 182.179 0.701 10 0 ACAERM Cn1c(C(=O)[O-])c(N)c2nccnc21 62720781 169031751 /nfs/dbraw/zinc/03/17/51/169031751.db2.gz RDRAZHCVBNEENR-UHFFFAOYSA-N -1 0 192.178 0.249 10 0 ACAERM Cn1c(C(=O)[O-])nc2ccc(O)cc21 75852088 169031766 /nfs/dbraw/zinc/03/17/66/169031766.db2.gz YAHSWCHCJXLJKX-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM Cn1c(C(=O)[O-])nc2cnccc21 82398504 169031802 /nfs/dbraw/zinc/03/18/02/169031802.db2.gz HUGKWKBGCAEHTC-UHFFFAOYSA-N -1 0 177.163 0.667 10 0 ACAERM Cn1c(CCC(=O)[O-])cn2ccnc12 82388355 169032536 /nfs/dbraw/zinc/03/25/36/169032536.db2.gz VRQMASPWSMEDFI-UHFFFAOYSA-N -1 0 193.206 0.690 10 0 ACAERM Cn1c(Cl)nc(N)c1C(=O)[O-] 82398954 169033156 /nfs/dbraw/zinc/03/31/56/169033156.db2.gz KACKYOZIJPFWEE-UHFFFAOYSA-N -1 0 175.575 0.354 10 0 ACAERM Cn1c(Cl)ncc([O-])c1=O 118889801 169033647 /nfs/dbraw/zinc/03/36/47/169033647.db2.gz VWPBWTBCPYSABC-UHFFFAOYSA-N -1 0 160.560 0.139 10 0 ACAERM Cn1c(N)nc2cc(C(=O)[O-])cnc21 95935059 169033947 /nfs/dbraw/zinc/03/39/47/169033947.db2.gz BZJOJDABIRSCLF-UHFFFAOYSA-N -1 0 192.178 0.249 10 0 ACAERM Cn1c2c(c(N)c1C(=O)[O-])CCC2 39087064 169034837 /nfs/dbraw/zinc/03/48/37/169034837.db2.gz LMQYHVPCRWVGCM-UHFFFAOYSA-N -1 0 180.207 0.794 10 0 ACAERM Cn1cc(/C=C/C(=O)[O-])ccc1=O 82529534 169036317 /nfs/dbraw/zinc/03/63/17/169036317.db2.gz DAPONWWNYHLWSL-HWKANZROSA-N -1 0 179.175 0.483 10 0 ACAERM Cn1cc(C2(C(=O)[O-])CC2)cn1 95094316 169036320 /nfs/dbraw/zinc/03/63/20/169036320.db2.gz MGZPBUOMUGXALP-UHFFFAOYSA-N -1 0 166.180 0.536 10 0 ACAERM Cn1cc(C=CC(=O)[O-])[nH]c1=S 75576514 169036460 /nfs/dbraw/zinc/03/64/60/169036460.db2.gz HMRDIOCBWMWCED-NSCUHMNNSA-N -1 0 184.220 0.807 10 0 ACAERM Cn1cc(-c2nc(C(=O)[O-])c[nH]2)cn1 51170699 169037093 /nfs/dbraw/zinc/03/70/93/169037093.db2.gz KEIBKUVWPNNORM-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cn1cc(C(=O)[O-])c2cc(N)cnc21 95937239 169037208 /nfs/dbraw/zinc/03/72/08/169037208.db2.gz HARPEPMSSSMMEH-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM Cn1cc(-c2noc(=O)[n-]2)cn1 37926800 169037344 /nfs/dbraw/zinc/03/73/44/169037344.db2.gz MWGVCZCMXXUSPJ-UHFFFAOYSA-N -1 0 166.140 0.176 10 0 ACAERM Cn1cc(CCCC(=O)[O-])cn1 20476896 169038714 /nfs/dbraw/zinc/03/87/14/169038714.db2.gz OUAMJBSKWTWSME-UHFFFAOYSA-N -1 0 168.196 0.827 10 0 ACAERM Cn1cc(CCC(=O)[O-])ccc1=O 75570477 169038736 /nfs/dbraw/zinc/03/87/36/169038736.db2.gz HUMCCLYBYKLKQT-UHFFFAOYSA-N -1 0 181.191 0.403 10 0 ACAERM CN1C=C(N)C(=O)C1C(=O)[O-] 39057855 169039559 /nfs/dbraw/zinc/03/95/59/169039559.db2.gz BHAUCJLNMIOWQI-UHFFFAOYSA-N -1 0 156.141 0.011 10 0 ACAERM Cn1cc(N2CCC[C@@H]2C(=O)[O-])cn1 82713225 169040455 /nfs/dbraw/zinc/04/04/55/169040455.db2.gz SHSHRLHGQPAJTF-MRVPVSSYSA-N -1 0 195.222 0.474 10 0 ACAERM Cn1cc(N2CCC[C@H]2C(=O)[O-])cn1 82713226 169040611 /nfs/dbraw/zinc/04/06/11/169040611.db2.gz SHSHRLHGQPAJTF-QMMMGPOBSA-N -1 0 195.222 0.474 10 0 ACAERM Cn1cc(NCCC(=O)[O-])cn1 82711140 169041364 /nfs/dbraw/zinc/04/13/64/169041364.db2.gz WGYZGVOXVOBBJF-UHFFFAOYSA-N -1 0 169.184 0.307 10 0 ACAERM Cn1cc(NCCCC(=O)[O-])cn1 82711267 169041649 /nfs/dbraw/zinc/04/16/49/169041649.db2.gz XYIPQRNHALGGQL-UHFFFAOYSA-N -1 0 183.211 0.697 10 0 ACAERM Cn1cc(SCCC(=O)[O-])cn1 42405799 169041950 /nfs/dbraw/zinc/04/19/50/169041950.db2.gz CMXADLVVFZKENV-UHFFFAOYSA-N -1 0 186.236 0.987 10 0 ACAERM Cn1cc(NC=O)cc1C(=O)[O-] 34060656 169042353 /nfs/dbraw/zinc/04/23/53/169042353.db2.gz XAVWPZFTBAQHKX-UHFFFAOYSA-N -1 0 168.152 0.292 10 0 ACAERM Cn1ccc(-c2cc(C(=O)[O-])on2)n1 2538067 169042866 /nfs/dbraw/zinc/04/28/66/169042866.db2.gz KBJUQQIXSUBRIY-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1cc2c(n1)[C@H](C(=O)[O-])OCC2 91305526 169042882 /nfs/dbraw/zinc/04/28/82/169042882.db2.gz DLZSUPIGHQCLRP-SSDOTTSWSA-N -1 0 182.179 0.119 10 0 ACAERM Cn1cc2c(n1)[C@@H](C(=O)[O-])OCC2 91305529 169043180 /nfs/dbraw/zinc/04/31/80/169043180.db2.gz DLZSUPIGHQCLRP-ZETCQYMHSA-N -1 0 182.179 0.119 10 0 ACAERM Cn1ccc(-c2nc(C(=O)[O-])c[nH]2)n1 82389053 169044461 /nfs/dbraw/zinc/04/44/61/169044461.db2.gz STCSGTCFLUYGRL-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cn1ccc(CC(=O)[O-])c1 15635708 169044624 /nfs/dbraw/zinc/04/46/24/169044624.db2.gz RDYCFHGCGWNFNU-UHFFFAOYSA-N -1 0 139.154 0.652 10 0 ACAERM Cn1ccc(/C=C\C(=O)[O-])n1 97563393 169044750 /nfs/dbraw/zinc/04/47/50/169044750.db2.gz LQSVPSXJTSIOPT-IHWYPQMZSA-N -1 0 152.153 0.518 10 0 ACAERM Cn1ccc(C(=O)C(=O)[O-])c1 71495464 169045803 /nfs/dbraw/zinc/04/58/03/169045803.db2.gz FMKALWNZCXPTCD-UHFFFAOYSA-N -1 0 153.137 0.292 10 0 ACAERM Cn1ccc([C@H](O)C(=O)[O-])c1 82522522 169046180 /nfs/dbraw/zinc/04/61/80/169046180.db2.gz OTUCQBKNKFFJFS-LURJTMIESA-N -1 0 155.153 0.143 10 0 ACAERM Cn1ccc([C@@](C)(O)CC(=O)[O-])c1 71499291 169046439 /nfs/dbraw/zinc/04/64/39/169046439.db2.gz WORGAADANJEKTM-VIFPVBQESA-N -1 0 183.207 0.707 10 0 ACAERM Cn1ccc(O)c1C(=O)[O-] 59917990 169046608 /nfs/dbraw/zinc/04/66/08/169046608.db2.gz ONHLHSBNTIFQMQ-UHFFFAOYSA-N -1 0 141.126 0.429 10 0 ACAERM Cn1ccc([C@@H](O)C(=O)[O-])c1 82522523 169046787 /nfs/dbraw/zinc/04/67/87/169046787.db2.gz OTUCQBKNKFFJFS-ZCFIWIBFSA-N -1 0 155.153 0.143 10 0 ACAERM Cn1ccc(S(=O)(=O)[O-])c1 39081510 169047003 /nfs/dbraw/zinc/04/70/03/169047003.db2.gz UEZRHTWCPZQWAX-UHFFFAOYSA-N -1 0 161.182 0.272 10 0 ACAERM Cn1ccc([C@](C)(O)CC(=O)[O-])c1 71499289 169047162 /nfs/dbraw/zinc/04/71/62/169047162.db2.gz WORGAADANJEKTM-SECBINFHSA-N -1 0 183.207 0.707 10 0 ACAERM Cn1ccc([S@@](=O)[O-])c1 39079387 169047212 /nfs/dbraw/zinc/04/72/12/169047212.db2.gz XVSDPZQZVWWLJF-UHFFFAOYSA-N -1 0 145.183 0.606 10 0 ACAERM Cn1cccc/c1=N/CC(=O)[O-] 100204685 169047669 /nfs/dbraw/zinc/04/76/69/169047669.db2.gz ZVBDMQSOFDZOPZ-CLFYSBASSA-N -1 0 166.180 0.010 10 0 ACAERM Cn1cccc(CC(=O)[O-])c1=O 75554996 169047922 /nfs/dbraw/zinc/04/79/22/169047922.db2.gz HGBTWFGOJLSEAG-UHFFFAOYSA-N -1 0 167.164 0.012 10 0 ACAERM Cn1cccc1C(=O)CC(=O)[O-] 39082367 169048137 /nfs/dbraw/zinc/04/81/37/169048137.db2.gz GWWBSWPLERSYRH-UHFFFAOYSA-N -1 0 167.164 0.683 10 0 ACAERM Cn1cccc(CCC(=O)[O-])c1=O 75570476 169048194 /nfs/dbraw/zinc/04/81/94/169048194.db2.gz BBWCFGULYFOUPL-UHFFFAOYSA-N -1 0 181.191 0.403 10 0 ACAERM Cn1cccc1NCC(=O)[O-] 106622546 169049514 /nfs/dbraw/zinc/04/95/14/169049514.db2.gz NWJGSAWXGREONW-UHFFFAOYSA-N -1 0 154.169 0.522 10 0 ACAERM Cn1cccc1NC(=O)NCC(=O)[O-] 77296177 169050005 /nfs/dbraw/zinc/05/00/05/169050005.db2.gz HCJRGUHBTOSRGN-UHFFFAOYSA-N -1 0 197.194 0.231 10 0 ACAERM Cn1cccc1[S@@](=O)[O-] 39079364 169050135 /nfs/dbraw/zinc/05/01/35/169050135.db2.gz FRXGTTCBYUCRNP-UHFFFAOYSA-N -1 0 145.183 0.606 10 0 ACAERM Cn1ccnc1CCCC(=O)[O-] 82402155 169051025 /nfs/dbraw/zinc/05/10/25/169051025.db2.gz YGROHSZPRFGCTE-UHFFFAOYSA-N -1 0 168.196 0.827 10 0 ACAERM Cn1ccnc1C1(C(=O)[O-])CCC1 82872351 169051106 /nfs/dbraw/zinc/05/11/06/169051106.db2.gz WINDTGYJZWKFQU-UHFFFAOYSA-N -1 0 180.207 0.926 10 0 ACAERM Cn1ccnc1-n1cc(C(=O)[O-])cn1 50607245 169051161 /nfs/dbraw/zinc/05/11/61/169051161.db2.gz WNGRZFHALTUBQV-UHFFFAOYSA-N -1 0 192.178 0.304 10 0 ACAERM Cn1ccnc1/C=C\C(=O)[O-] 39080287 169051360 /nfs/dbraw/zinc/05/13/60/169051360.db2.gz RCRPCQMNXDKVHN-IHWYPQMZSA-N -1 0 152.153 0.518 10 0 ACAERM Cn1ccnc1N(CC(=O)[O-])C1CC1 50605143 169051486 /nfs/dbraw/zinc/05/14/86/169051486.db2.gz XYTOSNUPRNMJOD-UHFFFAOYSA-N -1 0 195.222 0.474 10 0 ACAERM Cn1ccnc1C(=O)CCC(=O)[O-] 82529695 169051515 /nfs/dbraw/zinc/05/15/15/169051515.db2.gz HQKPHOBIXBWCDQ-UHFFFAOYSA-N -1 0 182.179 0.468 10 0 ACAERM Cn1ccnc1N1CCC[C@@H]1C(=O)[O-] 50605090 169051682 /nfs/dbraw/zinc/05/16/82/169051682.db2.gz OVLDAWDEGVHWKI-SSDOTTSWSA-N -1 0 195.222 0.474 10 0 ACAERM Cn1ccnc1N1CCC[C@H]1C(=O)[O-] 50605092 169051701 /nfs/dbraw/zinc/05/17/01/169051701.db2.gz OVLDAWDEGVHWKI-ZETCQYMHSA-N -1 0 195.222 0.474 10 0 ACAERM Cn1ccnc1-c1cc(C(=O)[O-])n[nH]1 75879694 169052083 /nfs/dbraw/zinc/05/20/83/169052083.db2.gz MVZZVKWXPBGLTA-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cn1ccnc1-c1nc(C(=O)[O-])c[nH]1 82389057 169052271 /nfs/dbraw/zinc/05/22/71/169052271.db2.gz HGEDTQUKNBCFJW-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cn1ccnc1C1(C(=O)[O-])CC1 82855989 169052617 /nfs/dbraw/zinc/05/26/17/169052617.db2.gz OXOVGBOYJXFCPH-UHFFFAOYSA-N -1 0 166.180 0.536 10 0 ACAERM Cn1cnc(-n2oo2)c1C(=O)[O-] 35581520 169053458 /nfs/dbraw/zinc/05/34/58/169053458.db2.gz HEBKLGNOYNMANK-UHFFFAOYSA-N -1 0 171.112 0.095 10 0 ACAERM Cn1ccnc1[S@@](=O)[O-] 39079600 169053542 /nfs/dbraw/zinc/05/35/42/169053542.db2.gz YSQRUVQCBNCPGM-UHFFFAOYSA-N -1 0 146.171 0.001 10 0 ACAERM Cn1cnc(C2(C(=O)[O-])CC2)c1 82855990 169053824 /nfs/dbraw/zinc/05/38/24/169053824.db2.gz PVJQBWLSBNQOOF-UHFFFAOYSA-N -1 0 166.180 0.536 10 0 ACAERM Cn1cnc2cc(C(=O)[O-])c(N)cc21 82389735 169055097 /nfs/dbraw/zinc/05/50/97/169055097.db2.gz GZBOQOLBXVNHND-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM Cn1cnc2c1C[C@H](C(=O)[O-])CC2 38949942 169055132 /nfs/dbraw/zinc/05/51/32/169055132.db2.gz YOFKPGUGYPZIJO-ZCFIWIBFSA-N -1 0 180.207 0.610 10 0 ACAERM Cn1cnc2c1CC[C@H]2C(=O)[O-] 82403102 169055172 /nfs/dbraw/zinc/05/51/72/169055172.db2.gz LRWTZISTVHPVHS-RXMQYKEDSA-N -1 0 166.180 0.535 10 0 ACAERM Cn1cnc(S(=O)(=O)[O-])c1Cl 33900776 169055190 /nfs/dbraw/zinc/05/51/90/169055190.db2.gz YFVBEQHJXZCQSN-UHFFFAOYSA-N -1 0 196.615 0.320 10 0 ACAERM Cn1cnc2c1C[C@@H](C(=O)[O-])CC2 38949944 169055197 /nfs/dbraw/zinc/05/51/97/169055197.db2.gz YOFKPGUGYPZIJO-LURJTMIESA-N -1 0 180.207 0.610 10 0 ACAERM Cn1cnc2c1C[C@@H](C(=O)[O-])C2 82403114 169055498 /nfs/dbraw/zinc/05/54/98/169055498.db2.gz XOKXERHZXGUMMG-YFKPBYRVSA-N -1 0 166.180 0.220 10 0 ACAERM Cn1cnc2c1C[C@@H](CC(=O)[O-])CC2 76087576 169055612 /nfs/dbraw/zinc/05/56/12/169055612.db2.gz HTKQPYXWBDTGIL-ZETCQYMHSA-N -1 0 194.234 1.000 10 0 ACAERM Cn1cnc2c1C[C@H](CC(=O)[O-])CC2 76087574 169055718 /nfs/dbraw/zinc/05/57/18/169055718.db2.gz HTKQPYXWBDTGIL-SSDOTTSWSA-N -1 0 194.234 1.000 10 0 ACAERM Cn1cnc2c1C[C@H](C(=O)[O-])C2 82403113 169056292 /nfs/dbraw/zinc/05/62/92/169056292.db2.gz XOKXERHZXGUMMG-RXMQYKEDSA-N -1 0 166.180 0.220 10 0 ACAERM Cn1cnc2c1[C@@H](C(=O)[O-])CC2 82403160 169056413 /nfs/dbraw/zinc/05/64/13/169056413.db2.gz CNYFHEGXHAYTHR-YFKPBYRVSA-N -1 0 166.180 0.535 10 0 ACAERM Cn1cnc2c1[C@H](C(=O)[O-])CC2 82403159 169056504 /nfs/dbraw/zinc/05/65/04/169056504.db2.gz CNYFHEGXHAYTHR-RXMQYKEDSA-N -1 0 166.180 0.535 10 0 ACAERM Cn1cnc2c1CC[C@@H]2C(=O)[O-] 82403101 169056832 /nfs/dbraw/zinc/05/68/32/169056832.db2.gz LRWTZISTVHPVHS-YFKPBYRVSA-N -1 0 166.180 0.535 10 0 ACAERM Cn1cncc1C1(C(=O)[O-])CC1 82855991 169057270 /nfs/dbraw/zinc/05/72/70/169057270.db2.gz XEAGNEGRJURSJQ-UHFFFAOYSA-N -1 0 166.180 0.536 10 0 ACAERM Cn1cncc1C1(CC(=O)[O-])CC1 82396587 169057298 /nfs/dbraw/zinc/05/72/98/169057298.db2.gz SCASIFGZQAAHCN-UHFFFAOYSA-N -1 0 180.207 0.926 10 0 ACAERM Cn1cnc2cc(N)c(C(=O)[O-])cc21 82389734 169057990 /nfs/dbraw/zinc/05/79/90/169057990.db2.gz KGVPELCBFQVQDG-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM Cn1cncc1CCCC(=O)[O-] 83270670 169058337 /nfs/dbraw/zinc/05/83/37/169058337.db2.gz JHNWBNHFXSQYFI-UHFFFAOYSA-N -1 0 168.196 0.827 10 0 ACAERM Cn1cnc2nc(C(=O)[O-])sc21 82394505 169058350 /nfs/dbraw/zinc/05/83/50/169058350.db2.gz YYUFURSLOSLIEZ-UHFFFAOYSA-N -1 0 183.192 0.728 10 0 ACAERM Cn1cncc1Cc1nc(=O)o[n-]1 15165 169058734 /nfs/dbraw/zinc/05/87/34/169058734.db2.gz GCPPKTJBLBMISO-UHFFFAOYSA-N -1 0 180.167 0.100 10 0 ACAERM Cn1cnnc1[C@@H]1C[C@@H]1C(=O)[O-] 54497633 169059249 /nfs/dbraw/zinc/05/92/49/169059249.db2.gz XICKWIHDCCURJS-UHNVWZDZSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1nc(C(=O)[O-])c(C=O)c1Cl 82880833 169059255 /nfs/dbraw/zinc/05/92/55/169059255.db2.gz VOPDTQQDTVZOQK-UHFFFAOYSA-N -1 0 188.570 0.584 10 0 ACAERM Cn1cnnc1CC(C)(C)CC(=O)[O-] 61826729 169059471 /nfs/dbraw/zinc/05/94/71/169059471.db2.gz OKHMSMDVBGFEHK-UHFFFAOYSA-N -1 0 197.238 0.859 10 0 ACAERM Cn1cnnc1[C@H]1C[C@H]1C(=O)[O-] 54497636 169059553 /nfs/dbraw/zinc/05/95/53/169059553.db2.gz XICKWIHDCCURJS-CRCLSJGQSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1cnnc1SC/C=C/C(=O)[O-] 51858866 169059750 /nfs/dbraw/zinc/05/97/50/169059750.db2.gz NQXJKXDZTFDSLD-NSCUHMNNSA-N -1 0 199.235 0.548 10 0 ACAERM Cn1nc(-c2ccccc2)[n-]c1=O 164637 169059873 /nfs/dbraw/zinc/05/98/73/169059873.db2.gz VVUPNBPFNVLLEH-UHFFFAOYSA-N -1 0 175.191 0.775 10 0 ACAERM Cn1cnnc1[C@@H]1C[C@H]1C(=O)[O-] 54497635 169059967 /nfs/dbraw/zinc/05/99/67/169059967.db2.gz XICKWIHDCCURJS-RFZPGFLSSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1nc(-c2cccnc2)[n-]c1=O 164643 169060245 /nfs/dbraw/zinc/06/02/45/169060245.db2.gz HSAFUQLDTSHNFN-UHFFFAOYSA-N -1 0 176.179 0.170 10 0 ACAERM Cn1cnnc1[C@H]1C[C@@H]1C(=O)[O-] 54497634 169060371 /nfs/dbraw/zinc/06/03/71/169060371.db2.gz XICKWIHDCCURJS-WHFBIAKZSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1nc(C(=O)[O-])c2c1CCCC2=O 96861416 169060375 /nfs/dbraw/zinc/06/03/75/169060375.db2.gz UNSYOKVCZQHGMD-UHFFFAOYSA-N -1 0 194.190 0.637 10 0 ACAERM Cn1nc(C2CC2)nc1CCC(=O)[O-] 54698454 169061162 /nfs/dbraw/zinc/06/11/62/169061162.db2.gz WDAMIHJQAAPLCQ-UHFFFAOYSA-N -1 0 195.222 0.710 10 0 ACAERM Cn1nc(N)c2cc(C(=O)[O-])cnc21 82389038 169061536 /nfs/dbraw/zinc/06/15/36/169061536.db2.gz ULZAQOSATPVYEN-UHFFFAOYSA-N -1 0 192.178 0.249 10 0 ACAERM Cn1nc(CC(=O)[O-])nc1C1CC1 82529669 169061970 /nfs/dbraw/zinc/06/19/70/169061970.db2.gz DARGALBMHFMHLB-UHFFFAOYSA-N -1 0 181.195 0.320 10 0 ACAERM Cn1nc(C(F)F)[n-]c1=O 39059143 169062109 /nfs/dbraw/zinc/06/21/09/169062109.db2.gz IOPYFWYRJAYPRD-UHFFFAOYSA-N -1 0 149.100 0.458 10 0 ACAERM Cn1nc(C(=O)[O-])c2c1OCC2 82853349 169062154 /nfs/dbraw/zinc/06/21/54/169062154.db2.gz BUBSSRNXLDWCPQ-UHFFFAOYSA-N -1 0 168.152 0.053 10 0 ACAERM Cn1nc(Cl)cc1CC(=O)[O-] 82868369 169062168 /nfs/dbraw/zinc/06/21/68/169062168.db2.gz MTURAAGINQUQRI-UHFFFAOYSA-N -1 0 174.587 0.701 10 0 ACAERM Cn1nc(C(=O)[O-])c2ccc(F)nc21 222906768 169062174 /nfs/dbraw/zinc/06/21/74/169062174.db2.gz CJPVSRAWEUGOHT-UHFFFAOYSA-N -1 0 195.153 0.806 10 0 ACAERM Cn1nc(C(C)(C)C)nc1CC(=O)[O-] 54698870 169062202 /nfs/dbraw/zinc/06/22/02/169062202.db2.gz UJCHCQJOFWOQBF-UHFFFAOYSA-N -1 0 197.238 0.740 10 0 ACAERM Cn1ncc(CCC(=O)[O-])c1N 82401579 169062868 /nfs/dbraw/zinc/06/28/68/169062868.db2.gz FWLGQFQHNGOUIS-UHFFFAOYSA-N -1 0 169.184 0.020 10 0 ACAERM Cn1nc2c(c1C(=O)[O-])CCCN2 82396033 169063284 /nfs/dbraw/zinc/06/32/84/169063284.db2.gz YOOCDUOIHSBBLH-UHFFFAOYSA-N -1 0 181.195 0.476 10 0 ACAERM Cn1[n-]c2c(c1=O)CSC2 100318739 169063348 /nfs/dbraw/zinc/06/33/48/169063348.db2.gz HRNRQNBWSAAADF-UHFFFAOYSA-N -1 0 156.210 0.873 10 0 ACAERM Cn1ncc(-n2cccn2)c1C(=O)[O-] 32189526 169063472 /nfs/dbraw/zinc/06/34/72/169063472.db2.gz QEGJPAMKZNSURM-UHFFFAOYSA-N -1 0 192.178 0.304 10 0 ACAERM Cn1[nH]cc(C(=O)[O-])c1=S 72226694 169064108 /nfs/dbraw/zinc/06/41/08/169064108.db2.gz KHVWUPSBNUNWHK-UHFFFAOYSA-N -1 0 158.182 0.407 10 0 ACAERM Cn1ncc2[nH]c(C(=O)[O-])cc21 82404118 169064830 /nfs/dbraw/zinc/06/48/30/169064830.db2.gz CVWZBGDIGCCWNW-UHFFFAOYSA-N -1 0 165.152 0.600 10 0 ACAERM Cn1ncc(Cl)c1[C@@H](O)C(=O)[O-] 76163861 169065147 /nfs/dbraw/zinc/06/51/47/169065147.db2.gz IXBKMPCINIHWAO-RXMQYKEDSA-N -1 0 190.586 0.192 10 0 ACAERM Cn1ncc2c1[C@@H](C(=O)[O-])CCC2 75945116 169065168 /nfs/dbraw/zinc/06/51/68/169065168.db2.gz LXAJZMQZMREPNA-ZETCQYMHSA-N -1 0 180.207 0.925 10 0 ACAERM Cn1ncc2c1C[C@H](CC(=O)[O-])CC2 82387422 169065230 /nfs/dbraw/zinc/06/52/30/169065230.db2.gz OKBVZGHLMAMEOV-SSDOTTSWSA-N -1 0 194.234 1.000 10 0 ACAERM Cn1ncc2c1[C@H](C(=O)[O-])CCC2 75945117 169065521 /nfs/dbraw/zinc/06/55/21/169065521.db2.gz LXAJZMQZMREPNA-SSDOTTSWSA-N -1 0 180.207 0.925 10 0 ACAERM Cn1ncc2c1CCC[C@@H]2C(=O)[O-] 107298292 169065591 /nfs/dbraw/zinc/06/55/91/169065591.db2.gz OCAXSYCKYKWEFD-LURJTMIESA-N -1 0 180.207 0.925 10 0 ACAERM Cn1ncc2c1C[C@@H](CC(=O)[O-])CC2 82387421 169065687 /nfs/dbraw/zinc/06/56/87/169065687.db2.gz OKBVZGHLMAMEOV-ZETCQYMHSA-N -1 0 194.234 1.000 10 0 ACAERM Cn1ncc(Cl)c1C(=O)C(=O)[O-] 75866311 169066034 /nfs/dbraw/zinc/06/60/34/169066034.db2.gz JADKVFJTHWSBFY-UHFFFAOYSA-N -1 0 188.570 0.341 10 0 ACAERM Cn1ncc(Cl)c1[C@H](O)C(=O)[O-] 76163860 169066240 /nfs/dbraw/zinc/06/62/40/169066240.db2.gz IXBKMPCINIHWAO-YFKPBYRVSA-N -1 0 190.586 0.192 10 0 ACAERM Cn1ncc2c1CCC[C@H]2C(=O)[O-] 107298290 169066262 /nfs/dbraw/zinc/06/62/62/169066262.db2.gz OCAXSYCKYKWEFD-ZCFIWIBFSA-N -1 0 180.207 0.925 10 0 ACAERM Cn1nccc1-c1cc(C(=O)[O-])on1 2538068 169066595 /nfs/dbraw/zinc/06/65/95/169066595.db2.gz AOESUBPVLHUZSJ-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1nccc1-c1nc(C(=O)[O-])co1 61665778 169066697 /nfs/dbraw/zinc/06/66/97/169066697.db2.gz PDTVTBJBJBAQJL-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1nccc1-c1nc(C(=O)[O-])c[nH]1 82389059 169066757 /nfs/dbraw/zinc/06/67/57/169066757.db2.gz SFRGHWBMCWJJJH-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cn1ncc2cnc(C(=O)[O-])cc21 82398502 169066771 /nfs/dbraw/zinc/06/67/71/169066771.db2.gz CMVMBXMVRUBNFZ-UHFFFAOYSA-N -1 0 177.163 0.667 10 0 ACAERM Cn1nccc1/C=C\C(=O)[O-] 71609423 169066795 /nfs/dbraw/zinc/06/67/95/169066795.db2.gz FLMCGVRZSZMFDQ-IHWYPQMZSA-N -1 0 152.153 0.518 10 0 ACAERM Cn1nccc1-c1ocnc1C(=O)[O-] 61665777 169066824 /nfs/dbraw/zinc/06/68/24/169066824.db2.gz UREKDKMCCLUDTN-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1ncnc1[C@H]1C[C@@H]1C(=O)[O-] 54498735 169067135 /nfs/dbraw/zinc/06/71/35/169067135.db2.gz OBXYXPAQHCBQRA-WHFBIAKZSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1ncnc1[C@@H]1C[C@@H]1C(=O)[O-] 54498734 169067242 /nfs/dbraw/zinc/06/72/42/169067242.db2.gz OBXYXPAQHCBQRA-UHNVWZDZSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1ncnc1CC(C)(C)CC(=O)[O-] 61826737 169067766 /nfs/dbraw/zinc/06/77/66/169067766.db2.gz IREZQNUFMNSMJF-UHFFFAOYSA-N -1 0 197.238 0.859 10 0 ACAERM Cn1ncnc1[C@H]1C[C@H]1C(=O)[O-] 54498737 169067806 /nfs/dbraw/zinc/06/78/06/169067806.db2.gz OBXYXPAQHCBQRA-CRCLSJGQSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1ncnc1[C@@H]1C[C@H]1C(=O)[O-] 54498736 169068244 /nfs/dbraw/zinc/06/82/44/169068244.db2.gz OBXYXPAQHCBQRA-RFZPGFLSSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1nccc1OCCC(=O)[O-] 72226196 169068296 /nfs/dbraw/zinc/06/82/96/169068296.db2.gz VSSNYOFMSHHEFN-UHFFFAOYSA-N -1 0 170.168 0.274 10 0 ACAERM Cn1nnc(C(=O)[O-])c1-n1cccc1 229004150 169068615 /nfs/dbraw/zinc/06/86/15/169068615.db2.gz QRUCWOJVCISWPH-UHFFFAOYSA-N -1 0 192.178 0.304 10 0 ACAERM Cn1nnc(C(=O)[O-])c1-c1ccco1 62297927 169068656 /nfs/dbraw/zinc/06/86/56/169068656.db2.gz UIAHOOHUHJMOEY-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1nnc(C(=O)[O-])c1[C@@H]1CCCO1 62297923 169068671 /nfs/dbraw/zinc/06/86/71/169068671.db2.gz ASSWYZPNBRRBFR-YFKPBYRVSA-N -1 0 197.194 0.365 10 0 ACAERM Cn1ncnc1CCCC(=O)[O-] 54498722 169068677 /nfs/dbraw/zinc/06/86/77/169068677.db2.gz GANBYUCULWEAGK-UHFFFAOYSA-N -1 0 169.184 0.222 10 0 ACAERM Cn1oc(=O)c(C(=O)[O-])c1C1CC1 71499266 169069977 /nfs/dbraw/zinc/06/99/77/169069977.db2.gz GOGLDCLVFUBVBY-UHFFFAOYSA-N -1 0 183.163 0.554 10 0 ACAERM Cn1nnc2cc(CC(=O)[O-])ccc21 82389725 169070017 /nfs/dbraw/zinc/07/00/17/169070017.db2.gz UHISUOVHQFTVDY-UHFFFAOYSA-N -1 0 191.190 0.595 10 0 ACAERM Cn1oc(=O)c(C(=O)[O-])c1C(C)(C)C 71507806 169070315 /nfs/dbraw/zinc/07/03/15/169070315.db2.gz UEHOIFHXASDGGX-UHFFFAOYSA-N -1 0 199.206 0.974 10 0 ACAERM Fc1nc2ncncc2[n-]1 39053491 169090194 /nfs/dbraw/zinc/09/01/94/169090194.db2.gz ITALHFQKCWGZQH-UHFFFAOYSA-N -1 0 138.105 0.492 10 0 ACAERM Fc1nc[n-]c1F 34578980 169090240 /nfs/dbraw/zinc/09/02/40/169090240.db2.gz KXXZDIFMEWOLPE-UHFFFAOYSA-N -1 0 104.059 0.688 10 0 ACAERM Cc1nc(=O)n(C)c(C)c1CC(=O)[O-] 36805085 168931332 /nfs/dbraw/zinc/93/13/32/168931332.db2.gz WCJPGAZBWOEMHL-UHFFFAOYSA-N -1 0 196.206 0.024 10 0 ACAERM Cc1nc(C(=O)[O-])sc1CCO 3647523 168931378 /nfs/dbraw/zinc/93/13/78/168931378.db2.gz LNYKIGXWFDMPNZ-UHFFFAOYSA-N -1 0 187.220 0.685 10 0 ACAERM Cc1nc(C(=O)C(=O)[O-])n(C)c1C 75866091 168931708 /nfs/dbraw/zinc/93/17/08/168931708.db2.gz AWWWQJZJNJVQNA-UHFFFAOYSA-N -1 0 182.179 0.304 10 0 ACAERM Cc1nc(C(=O)[O-])cnc1F 95774787 168932385 /nfs/dbraw/zinc/93/23/85/168932385.db2.gz GICKSDRPQCJWGI-UHFFFAOYSA-N -1 0 156.116 0.622 10 0 ACAERM Cc1nc(C)c(CC(=O)C(=O)[O-])s1 83161872 168933180 /nfs/dbraw/zinc/93/31/80/168933180.db2.gz YLLIILFMSMGRKH-UHFFFAOYSA-N -1 0 199.231 0.956 10 0 ACAERM N#CN1CCC(C(=O)[O-])CC1 39066394 169105411 /nfs/dbraw/zinc/10/54/11/169105411.db2.gz OETJLCOTIMOZDU-UHFFFAOYSA-N -1 0 154.169 0.264 10 0 ACAERM N#CNC(=O)c1ccccc1C(=O)[O-] 34216195 169105593 /nfs/dbraw/zinc/10/55/93/169105593.db2.gz DTYINYVDATUARS-UHFFFAOYSA-N -1 0 190.158 0.596 10 0 ACAERM N#C[N-]C(=O)Cc1ccccc1 29562561 169106213 /nfs/dbraw/zinc/10/62/13/169106213.db2.gz YFHYOTWTHOYZAC-UHFFFAOYSA-N -1 0 160.176 0.826 10 0 ACAERM N#CN=c1[n-]ncs1 1481968 169106838 /nfs/dbraw/zinc/10/68/38/169106838.db2.gz YUCHAYRHHXJNQK-UHFFFAOYSA-N -1 0 126.144 0.431 10 0 investigational ACAERM N#C[N-]S(=O)(=O)c1ccc(N)cc1 1847852 169106956 /nfs/dbraw/zinc/10/69/56/169106956.db2.gz NXBPVAODVMAXNK-UHFFFAOYSA-N -1 0 197.219 0.028 10 0 ACAERM N#CN=c1cn[n-]s1 34075390 169106994 /nfs/dbraw/zinc/10/69/94/169106994.db2.gz WROCMBWVUFLENF-UHFFFAOYSA-N -1 0 126.144 0.431 10 0 ACAERM N=C(N)c1nc(C(=O)[O-])cs1 75847751 169140629 /nfs/dbraw/zinc/14/06/29/169140629.db2.gz SWVANAITTWVKRB-UHFFFAOYSA-N -1 0 171.181 0.125 10 0 ACAERM [NH2+]=C(NO)c1cc(F)cc(C(=O)[O-])c1 75848090 169142459 /nfs/dbraw/zinc/14/24/59/169142459.db2.gz CXTAUTJRGKSZHY-UHFFFAOYSA-N -1 0 198.153 0.828 10 0 ACAERM N=C(NCc1ccccc1)C(=O)[O-] 75568334 169142589 /nfs/dbraw/zinc/14/25/89/169142589.db2.gz ZYJOVNUJHYTKBH-UHFFFAOYSA-N -1 0 178.191 0.838 10 0 ACAERM [NH2+]=C(NO)c1cncc(C(=O)[O-])c1 75848096 169142979 /nfs/dbraw/zinc/14/29/79/169142979.db2.gz OZUGDZLEPBLYDA-UHFFFAOYSA-N -1 0 181.151 0.084 10 0 ACAERM [NH2+]=C(NO)c1ccccc1C(=O)[O-] 75848084 169143075 /nfs/dbraw/zinc/14/30/75/169143075.db2.gz ADABLPLLJHXDJT-UHFFFAOYSA-N -1 0 180.163 0.689 10 0 ACAERM N=C1OC[C@H](C(=O)[O-])S1 39065981 169144125 /nfs/dbraw/zinc/14/41/25/169144125.db2.gz FQERUOCCCZQTRE-UWTATZPHSA-N -1 0 147.155 0.138 10 0 ACAERM N=c1ccc(Cl)nn1CC(=O)[O-] 21297708 169144142 /nfs/dbraw/zinc/14/41/42/169144142.db2.gz KYALFIKYRHGFQH-UHFFFAOYSA-N -1 0 187.586 0.101 10 0 ACAERM N=C1OC[C@@H](C(=O)[O-])S1 39065982 169145381 /nfs/dbraw/zinc/14/53/81/169145381.db2.gz FQERUOCCCZQTRE-REOHCLBHSA-N -1 0 147.155 0.138 10 0 ACAERM NC(=O)/C=C\c1cccc(C(=O)[O-])c1 44258968 169145892 /nfs/dbraw/zinc/14/58/92/169145892.db2.gz VBZFPTDVCNQJBD-PLNGDYQASA-N -1 0 191.186 0.883 10 0 ACAERM NC(=O)/C=C\c1ccccc1C(=O)[O-] 44258420 169146029 /nfs/dbraw/zinc/14/60/29/169146029.db2.gz LJKQFXJEDXQPOE-WAYWQWQTSA-N -1 0 191.186 0.883 10 0 ACAERM NC(=O)/C=C/c1ccc(C(=O)[O-])cc1 20216514 169146157 /nfs/dbraw/zinc/14/61/57/169146157.db2.gz ULNSZQPQRBGYOZ-ZZXKWVIFSA-N -1 0 191.186 0.883 10 0 ACAERM NC(=O)/C=C\c1ccc(C(=O)[O-])s1 44259583 169146453 /nfs/dbraw/zinc/14/64/53/169146453.db2.gz OYZUUKHRHFPDND-RQOWECAXSA-N -1 0 197.215 0.945 10 0 ACAERM NC(=O)C1CC2(C1)CC(C(=O)[O-])C2 95627262 169147440 /nfs/dbraw/zinc/14/74/40/169147440.db2.gz RNODWHATOZOHKU-UHFFFAOYSA-N -1 0 183.207 0.363 10 0 ACAERM NC(=O)CC1(C(=O)[O-])CCCCC1 35721662 169147477 /nfs/dbraw/zinc/14/74/77/169147477.db2.gz QEZMKGOXSYFWBY-UHFFFAOYSA-N -1 0 185.223 0.897 10 0 ACAERM NC(=O)C=C([O-])c1ccc(F)cc1 142751 169147500 /nfs/dbraw/zinc/14/75/00/169147500.db2.gz OCMBRGOMXXXXHT-UHFFFAOYSA-N -1 0 181.166 0.884 10 0 ACAERM NC(=O)CC1(CC(=O)[O-])CCCC1 6562370 169147570 /nfs/dbraw/zinc/14/75/70/169147570.db2.gz NVRYYLKFGYCPRK-UHFFFAOYSA-N -1 0 185.223 0.897 10 0 ACAERM NC(=O)CC[C@@H](C(=O)[O-])n1cccc1 19400975 169148971 /nfs/dbraw/zinc/14/89/71/169148971.db2.gz BMWZBSGRWHIZSK-ZETCQYMHSA-N -1 0 196.206 0.379 10 0 ACAERM NC(=O)CC[C@H](C(=O)[O-])n1cccc1 19400978 169149043 /nfs/dbraw/zinc/14/90/43/169149043.db2.gz BMWZBSGRWHIZSK-SSDOTTSWSA-N -1 0 196.206 0.379 10 0 ACAERM NC(=O)CCNc1ccc(C(=O)[O-])o1 50908531 169149049 /nfs/dbraw/zinc/14/90/49/169149049.db2.gz ORFAIMXEZVYVGE-UHFFFAOYSA-N -1 0 198.178 0.265 10 0 ACAERM NC(=O)C[C@H](C(=O)[O-])c1ccccc1 1459273 169153385 /nfs/dbraw/zinc/15/33/85/169153385.db2.gz RBFBHLMFDNKPIU-QMMMGPOBSA-N -1 0 193.202 0.730 10 0 ACAERM NC(=O)C[C@@H](C(=O)[O-])c1ccccc1 1459272 169153697 /nfs/dbraw/zinc/15/36/97/169153697.db2.gz RBFBHLMFDNKPIU-MRVPVSSYSA-N -1 0 193.202 0.730 10 0 ACAERM NC(=O)Cc1cscc1C(=O)[O-] 75576841 169154656 /nfs/dbraw/zinc/15/46/56/169154656.db2.gz PDNMVQDBWUUBAK-UHFFFAOYSA-N -1 0 185.204 0.474 10 0 ACAERM NC(=O)N(CC(=O)[O-])c1ccccc1 34404992 169154792 /nfs/dbraw/zinc/15/47/92/169154792.db2.gz RKYHFLJACVNDIB-UHFFFAOYSA-N -1 0 194.190 0.656 10 0 in-vitro ACAERM NC(=O)N(CC(=O)[O-])C1CCCC1 37473867 169155006 /nfs/dbraw/zinc/15/50/06/169155006.db2.gz CSXSPRCAAAJBRT-UHFFFAOYSA-N -1 0 186.211 0.394 10 0 ACAERM NC(=O)N(CCC(=O)[O-])C1CC1 37473901 169155261 /nfs/dbraw/zinc/15/52/61/169155261.db2.gz MXXKTUJBVGVBTO-UHFFFAOYSA-N -1 0 172.184 0.004 10 0 ACAERM NC(=O)Cc1sccc1C(=O)[O-] 34109486 169155262 /nfs/dbraw/zinc/15/52/62/169155262.db2.gz QEIZWOBDXWHYCE-UHFFFAOYSA-N -1 0 185.204 0.474 10 0 ACAERM NC(=O)n1[n-]c(C(F)(F)F)cc1=O 106385516 169156127 /nfs/dbraw/zinc/15/61/27/169156127.db2.gz NLJGEHQIESAJMG-UHFFFAOYSA-N -1 0 195.100 0.216 10 0 ACAERM NC(=O)N1CCCC[C@@H]1CC(=O)[O-] 38026748 169156200 /nfs/dbraw/zinc/15/62/00/169156200.db2.gz ROQNWDOWULXYBI-ZCFIWIBFSA-N -1 0 186.211 0.394 10 0 ACAERM NC(=O)N1CCCC[C@H]1CC(=O)[O-] 38026747 169156989 /nfs/dbraw/zinc/15/69/89/169156989.db2.gz ROQNWDOWULXYBI-LURJTMIESA-N -1 0 186.211 0.394 10 0 ACAERM NC(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1 70501334 169157353 /nfs/dbraw/zinc/15/73/53/169157353.db2.gz GPVYAIWEDWNPOR-RITPCOANSA-N -1 0 186.211 0.298 10 0 ACAERM NC(=O)N[C@H]1CCCC[C@H]1C(=O)[O-] 1718527 169157557 /nfs/dbraw/zinc/15/75/57/169157557.db2.gz BMCUNVZXKLCEIX-RITPCOANSA-N -1 0 186.211 0.298 10 0 ACAERM NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)[O-] 1718524 169157721 /nfs/dbraw/zinc/15/77/21/169157721.db2.gz BMCUNVZXKLCEIX-NTSWFWBYSA-N -1 0 186.211 0.298 10 0 ACAERM NC(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1 70501327 169158317 /nfs/dbraw/zinc/15/83/17/169158317.db2.gz GPVYAIWEDWNPOR-NTSWFWBYSA-N -1 0 186.211 0.298 10 0 ACAERM NC(=O)N[C@H]1CCCC[C@@H]1C(=O)[O-] 1718526 169158430 /nfs/dbraw/zinc/15/84/30/169158430.db2.gz BMCUNVZXKLCEIX-WDSKDSINSA-N -1 0 186.211 0.298 10 0 ACAERM NC(=O)N[C@@H]1CCC[C@@H](C(=O)[O-])C1 70501329 169158599 /nfs/dbraw/zinc/15/85/99/169158599.db2.gz GPVYAIWEDWNPOR-PHDIDXHHSA-N -1 0 186.211 0.298 10 0 ACAERM NC(=O)Nc1ccc(C(=O)[O-])c(O)c1 21957607 169158885 /nfs/dbraw/zinc/15/88/85/169158885.db2.gz BIOBUXCHRYEMDX-UHFFFAOYSA-N -1 0 196.162 0.581 10 0 ACAERM NC(=O)Nc1ccsc1C(=O)[O-] 1658745 169158972 /nfs/dbraw/zinc/15/89/72/169158972.db2.gz XORLRPKPPRELDN-UHFFFAOYSA-N -1 0 186.192 0.937 10 0 ACAERM NC(=O)SCCC(=O)[O-] 39274710 169158993 /nfs/dbraw/zinc/15/89/93/169158993.db2.gz LWLZWMZLXZMGOC-UHFFFAOYSA-N -1 0 149.171 0.273 10 0 ACAERM NC(=O)[C@@H](C(=O)[O-])c1ccccc1 75569073 169159021 /nfs/dbraw/zinc/15/90/21/169159021.db2.gz KKSXPIZEAGEAMG-ZETCQYMHSA-N -1 0 179.175 0.340 10 0 ACAERM NC(=O)[C@@H](CC(=O)[O-])c1ccccn1 77278581 169159230 /nfs/dbraw/zinc/15/92/30/169159230.db2.gz RZUOOHLQOWXAAR-LURJTMIESA-N -1 0 194.190 0.125 10 0 ACAERM NC(=O)Nc1ccc(O)cc1C(=O)[O-] 42431752 169159410 /nfs/dbraw/zinc/15/94/10/169159410.db2.gz JVEHUHAWWHFMEU-UHFFFAOYSA-N -1 0 196.162 0.581 10 0 ACAERM NC(=O)Oc1ccccc1C(=O)[O-] 1671390 169159557 /nfs/dbraw/zinc/15/95/57/169159557.db2.gz MPWFZAIENRGAOK-UHFFFAOYSA-N -1 0 181.147 0.842 10 0 ACAERM NC(=O)[C@@H](CC(=O)[O-])c1ccccc1 6061943 169159573 /nfs/dbraw/zinc/15/95/73/169159573.db2.gz PPOIRHDTIDWACH-QMMMGPOBSA-N -1 0 193.202 0.730 10 0 ACAERM NC(=O)Nc1ccc(O)c(C(=O)[O-])c1 22142523 169159723 /nfs/dbraw/zinc/15/97/23/169159723.db2.gz DHTQAOGOWWJYQK-UHFFFAOYSA-N -1 0 196.162 0.581 10 0 ACAERM NC(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 70501331 169160028 /nfs/dbraw/zinc/16/00/28/169160028.db2.gz GPVYAIWEDWNPOR-WDSKDSINSA-N -1 0 186.211 0.298 10 0 ACAERM NC(=O)Nc1sccc1C(=O)[O-] 22213134 169160160 /nfs/dbraw/zinc/16/01/60/169160160.db2.gz WNJOMSKGECUMES-UHFFFAOYSA-N -1 0 186.192 0.937 10 0 ACAERM NC(=O)Nc1ccc(C(=O)[O-])cc1O 37473954 169160252 /nfs/dbraw/zinc/16/02/52/169160252.db2.gz YISFSJARCUZSKH-UHFFFAOYSA-N -1 0 196.162 0.581 10 0 ACAERM NC(=O)C1=C([O-])c2ccccc2C1 100291667 169160717 /nfs/dbraw/zinc/16/07/17/169160717.db2.gz XDGSVNFCCGSZKE-MRVPVSSYSA-N -1 0 175.187 0.527 10 0 ACAERM NC(=O)[C@H](CC(=O)[O-])c1ccccc1 6061829 169162193 /nfs/dbraw/zinc/16/21/93/169162193.db2.gz PPOIRHDTIDWACH-MRVPVSSYSA-N -1 0 193.202 0.730 10 0 ACAERM NC(=O)[C@H](C(=O)[O-])c1ccccc1 75569074 169162356 /nfs/dbraw/zinc/16/23/56/169162356.db2.gz KKSXPIZEAGEAMG-SSDOTTSWSA-N -1 0 179.175 0.340 10 0 ACAERM NC(=O)[C@H](CC(=O)[O-])c1ccccn1 77278580 169162721 /nfs/dbraw/zinc/16/27/21/169162721.db2.gz RZUOOHLQOWXAAR-ZCFIWIBFSA-N -1 0 194.190 0.125 10 0 ACAERM NC(=O)C1=C([O-])c2ccccc2C1 100291665 169164473 /nfs/dbraw/zinc/16/44/73/169164473.db2.gz XDGSVNFCCGSZKE-QMMMGPOBSA-N -1 0 175.187 0.527 10 0 ACAERM NC(=O)c1c(O)cccc1C(=O)[O-] 59718396 169164621 /nfs/dbraw/zinc/16/46/21/169164621.db2.gz XTTNKEGJSUXGEK-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM NC(=S)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] 83342765 169166066 /nfs/dbraw/zinc/16/60/66/169166066.db2.gz CKGWISKFZYGBSI-UCROKIRRSA-N -1 0 197.259 0.795 10 0 ACAERM NC(=S)c1ccc(C(=O)[O-])o1 83340049 169166621 /nfs/dbraw/zinc/16/66/21/169166621.db2.gz XMZKKIFXKOMZEV-UHFFFAOYSA-N -1 0 171.177 0.612 10 0 ACAERM NC(=S)SCC(=O)[O-] 34770676 169166853 /nfs/dbraw/zinc/16/68/53/169166853.db2.gz KXMZHKOZDQLZMO-UHFFFAOYSA-N -1 0 151.212 0.048 10 0 ACAERM NCC(=O)c1ccc(O)cc1O 82852477 169176559 /nfs/dbraw/zinc/17/65/59/169176559.db2.gz LZMYGHOIBGJKCA-UHFFFAOYSA-N -1 0 167.164 0.239 10 0 ACAERM NCC(=O)c1cccc(F)c1O 82854046 169176564 /nfs/dbraw/zinc/17/65/64/169176564.db2.gz GQTIKNGDASXHGZ-UHFFFAOYSA-N -1 0 169.155 0.673 10 0 ACAERM NCC(=O)c1cc(F)ccc1O 82854047 169176573 /nfs/dbraw/zinc/17/65/73/169176573.db2.gz SBGFDNHJJXPLQB-UHFFFAOYSA-N -1 0 169.155 0.673 10 0 ACAERM NCC(=O)c1ccc(F)cc1O 82854045 169176994 /nfs/dbraw/zinc/17/69/94/169176994.db2.gz UZKIWHFJVWNNBR-UHFFFAOYSA-N -1 0 169.155 0.673 10 0 ACAERM [NH3+]Cc1cc(C(=O)[O-])cc(C(=O)[O-])c1 83342195 169219173 /nfs/dbraw/zinc/21/91/73/169219173.db2.gz JTEQMZRMFBQNKQ-UHFFFAOYSA-N -1 0 195.174 0.542 10 0 ACAERM [NH3+]Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1 39254850 169221905 /nfs/dbraw/zinc/22/19/05/169221905.db2.gz KCPWRDDTWHONFF-UHFFFAOYSA-N -1 0 195.174 0.542 10 0 ACAERM [NH3+]Cc1cccc(C(=O)[O-])c1C(=O)[O-] 83342194 169224440 /nfs/dbraw/zinc/22/44/40/169224440.db2.gz PIMHNNWXUPSHAJ-UHFFFAOYSA-N -1 0 195.174 0.542 10 0 ACAERM NCc1ncc(CCC(=O)[O-])o1 40542820 169230243 /nfs/dbraw/zinc/23/02/43/169230243.db2.gz OXACOOQBLRQOGW-UHFFFAOYSA-N -1 0 170.168 0.151 10 0 ACAERM NCc1nnc(C2(C(=O)[O-])CCC2)o1 83342651 169231837 /nfs/dbraw/zinc/23/18/37/169231837.db2.gz YBELQUINBRRGRG-UHFFFAOYSA-N -1 0 197.194 0.035 10 0 ACAERM NN(CC(=O)[O-])Cc1ccccc1 19167186 169233334 /nfs/dbraw/zinc/23/33/34/169233334.db2.gz OTDQBIFTHFEIBX-UHFFFAOYSA-N -1 0 180.207 0.447 10 0 ACAERM NN[C@@H](C(=O)[O-])c1cccs1 39204827 169237359 /nfs/dbraw/zinc/23/73/59/169237359.db2.gz NIGADNFQTYZYDG-RXMQYKEDSA-N -1 0 172.209 0.337 10 0 ACAERM NN[C@@H](C(=O)[O-])c1ccc(F)cc1 58520272 169237360 /nfs/dbraw/zinc/23/73/60/169237360.db2.gz AHWBFEWFKQTJHP-SSDOTTSWSA-N -1 0 184.170 0.415 10 0 ACAERM NN[C@H](CC(=O)[O-])c1ccccc1 67350994 169237477 /nfs/dbraw/zinc/23/74/77/169237477.db2.gz FMPBUWPKWUTEHI-MRVPVSSYSA-N -1 0 180.207 0.666 10 0 ACAERM NNc1cc(F)c(C(=O)[O-])cc1F 39083310 169237606 /nfs/dbraw/zinc/23/76/06/169237606.db2.gz BDMSXHOTPIYMMQ-UHFFFAOYSA-N -1 0 188.133 0.949 10 0 ACAERM NN[C@@H](C(=O)[O-])c1ccccc1 39200943 169237680 /nfs/dbraw/zinc/23/76/80/169237680.db2.gz FZOOXGZQJUAYHH-SSDOTTSWSA-N -1 0 166.180 0.276 10 0 ACAERM NNc1[nH]c(=S)nc2[n-]ncc12 5973877 169237718 /nfs/dbraw/zinc/23/77/18/169237718.db2.gz DSMNEIWIHTTXIO-UHFFFAOYSA-N -1 0 182.212 0.301 10 0 ACAERM NN[C@@H](C(=O)[O-])c1ccccc1F 58520266 169237769 /nfs/dbraw/zinc/23/77/69/169237769.db2.gz HLVCBNBSLPSPDV-SSDOTTSWSA-N -1 0 184.170 0.415 10 0 ACAERM NN[C@H](C(=O)[O-])c1ccccc1 39200941 169237834 /nfs/dbraw/zinc/23/78/34/169237834.db2.gz FZOOXGZQJUAYHH-ZETCQYMHSA-N -1 0 166.180 0.276 10 0 ACAERM NN[C@H](C(=O)[O-])c1cccs1 39204826 169237977 /nfs/dbraw/zinc/23/79/77/169237977.db2.gz NIGADNFQTYZYDG-YFKPBYRVSA-N -1 0 172.209 0.337 10 0 ACAERM NN[C@H](C(=O)[O-])c1ccccc1F 58520262 169237994 /nfs/dbraw/zinc/23/79/94/169237994.db2.gz HLVCBNBSLPSPDV-ZETCQYMHSA-N -1 0 184.170 0.415 10 0 ACAERM NN[C@@H](CC(=O)[O-])c1ccccc1 67350997 169238035 /nfs/dbraw/zinc/23/80/35/169238035.db2.gz FMPBUWPKWUTEHI-QMMMGPOBSA-N -1 0 180.207 0.666 10 0 ACAERM NN[C@H](C(=O)[O-])c1ccc(F)cc1 58520269 169238105 /nfs/dbraw/zinc/23/81/05/169238105.db2.gz AHWBFEWFKQTJHP-ZETCQYMHSA-N -1 0 184.170 0.415 10 0 ACAERM NNc1ccccc1CC(=O)[O-] 39222715 169238177 /nfs/dbraw/zinc/23/81/77/169238177.db2.gz WBIKCZHHCUBIFY-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM NNc1ccc2nncc-2[n-]1 89219871 169238213 /nfs/dbraw/zinc/23/82/13/169238213.db2.gz QBBWWIVWXLVNRJ-UHFFFAOYSA-N -1 0 149.157 0.244 10 0 ACAERM NN=c1[nH]c2cccc(C(=O)[O-])c2[nH]1 75947213 169238580 /nfs/dbraw/zinc/23/85/80/169238580.db2.gz UYHFVNFXGQZRST-UHFFFAOYSA-N -1 0 192.178 0.547 10 0 ACAERM NN=c1[nH]c2ccc(C(=O)[O-])cc2[nH]1 73635943 169238667 /nfs/dbraw/zinc/23/86/67/169238667.db2.gz YBQGNXLNFJVJQF-UHFFFAOYSA-N -1 0 192.178 0.547 10 0 ACAERM NNc1ccccc1CCC(=O)[O-] 39643842 169238856 /nfs/dbraw/zinc/23/88/56/169238856.db2.gz KPRKSAAYIXOOJA-UHFFFAOYSA-N -1 0 180.207 0.989 10 0 ACAERM NN=c1ncc(-c2ccccc2)n[n-]1 1417719 169238963 /nfs/dbraw/zinc/23/89/63/169238963.db2.gz UCTZZGRZIOLOCI-UHFFFAOYSA-N -1 0 187.206 0.824 10 0 ACAERM NN=c1[n-]nc(C2CC2)o1 34633399 169239403 /nfs/dbraw/zinc/23/94/03/169239403.db2.gz HKTWIDJUFXRDSN-UHFFFAOYSA-N -1 0 140.146 0.233 10 0 ACAERM NOCc1ccc(CC(=O)[O-])cc1 39326040 169239409 /nfs/dbraw/zinc/23/94/09/169239409.db2.gz VZIHUTRMXFWWKX-UHFFFAOYSA-N -1 0 181.191 0.704 10 0 ACAERM NN=c1nnc(-c2ccccc2)n[n-]1 75260557 169239634 /nfs/dbraw/zinc/23/96/34/169239634.db2.gz CEGCVWLBDCOKGN-UHFFFAOYSA-N -1 0 188.194 0.219 10 0 ACAERM NN=c1[n-]nc(-c2ccco2)o1 34633403 169239643 /nfs/dbraw/zinc/23/96/43/169239643.db2.gz UDYXLIXIGKAFDB-UHFFFAOYSA-N -1 0 166.140 0.615 10 0 ACAERM NOCc1cccc(C(=O)[O-])c1 77252471 169239671 /nfs/dbraw/zinc/23/96/71/169239671.db2.gz VTPZIQUHTHBMDY-UHFFFAOYSA-N -1 0 167.164 0.775 10 0 ACAERM NOCc1ccccc1C(=O)[O-] 77252528 169239700 /nfs/dbraw/zinc/23/97/00/169239700.db2.gz KDXCOFXHHVYEKX-UHFFFAOYSA-N -1 0 167.164 0.775 10 0 ACAERM NN=c1nc(-c2cccs2)cn[n-]1 39249788 169239885 /nfs/dbraw/zinc/23/98/85/169239885.db2.gz OJMCGRCGZXWVGK-UHFFFAOYSA-N -1 0 193.235 0.886 10 0 ACAERM NN=c1[n-]nc(-c2ccncc2)o1 34633407 169239900 /nfs/dbraw/zinc/23/99/00/169239900.db2.gz OPLSOYTXFTXCDC-UHFFFAOYSA-N -1 0 177.167 0.417 10 0 ACAERM NN=c1[n-]nc(CCc2ccco2)o1 34633460 169240064 /nfs/dbraw/zinc/24/00/64/169240064.db2.gz ATZVWLDYFXQIGO-UHFFFAOYSA-N -1 0 194.194 0.733 10 0 ACAERM NN=c1[n-]nc(-c2cccnc2)o1 34633406 169240099 /nfs/dbraw/zinc/24/00/99/169240099.db2.gz LQUHYYOQRCCSGL-UHFFFAOYSA-N -1 0 177.167 0.417 10 0 ACAERM NN=c1[n-]nc(Cc2ccccc2)o1 34633424 169240122 /nfs/dbraw/zinc/24/01/22/169240122.db2.gz TUKRGWALKMGCEF-UHFFFAOYSA-N -1 0 190.206 0.946 10 0 ACAERM NN=c1[n-]nc(-c2ccccn2)o1 34633405 169240243 /nfs/dbraw/zinc/24/02/43/169240243.db2.gz JVGAMQUDMZGTPA-UHFFFAOYSA-N -1 0 177.167 0.417 10 0 ACAERM NOCCC/C=C/C(=O)[O-] 34179327 169240300 /nfs/dbraw/zinc/24/03/00/169240300.db2.gz LZVLNRYYUZBTEW-DUXPYHPUSA-N -1 0 145.158 0.298 10 0 ACAERM NS(=O)(=O)c1cccc(F)c1[O-] 95723592 169240512 /nfs/dbraw/zinc/24/05/12/169240512.db2.gz QQKPNVLQICADCO-UHFFFAOYSA-N -1 0 191.183 0.179 10 0 ACAERM NS(=O)(=O)c1cccc([S-])c1 39054008 169240516 /nfs/dbraw/zinc/24/05/16/169240516.db2.gz AGVAPBHZZIZQRS-UHFFFAOYSA-N -1 0 189.261 0.623 10 0 ACAERM NO[C@H](C(=O)[O-])c1ccccc1 77252483 169240685 /nfs/dbraw/zinc/24/06/85/169240685.db2.gz DBSCESIXNPXXKA-ZETCQYMHSA-N -1 0 167.164 0.703 10 0 ACAERM NS(=O)(=O)c1ccc(F)c([O-])c1 95720317 169240707 /nfs/dbraw/zinc/24/07/07/169240707.db2.gz WFBRPWIRVFCFHU-UHFFFAOYSA-N -1 0 191.183 0.179 10 0 ACAERM NS(=O)(=O)c1ccc([S-])cc1 6093154 169240778 /nfs/dbraw/zinc/24/07/78/169240778.db2.gz FBAKLWSUNAWWQT-UHFFFAOYSA-N -1 0 189.261 0.623 10 0 ACAERM NS(=O)(=O)c1ccc(F)cc1[O-] 95724500 169240908 /nfs/dbraw/zinc/24/09/08/169240908.db2.gz YEHIWGDWSUMXRW-UHFFFAOYSA-N -1 0 191.183 0.179 10 0 ACAERM NO[C@@H](C(=O)[O-])c1ccccc1 77252484 169241030 /nfs/dbraw/zinc/24/10/30/169241030.db2.gz DBSCESIXNPXXKA-SSDOTTSWSA-N -1 0 167.164 0.703 10 0 ACAERM NOc1cccc(C(=O)[O-])c1 21987341 169241048 /nfs/dbraw/zinc/24/10/48/169241048.db2.gz UTTBTFFWCXZJCE-UHFFFAOYSA-N -1 0 153.137 0.637 10 0 ACAERM N[C@@H](C(=O)[O-])C(=O)c1ccccc1 1744989 169241660 /nfs/dbraw/zinc/24/16/60/169241660.db2.gz FFSGLKWXIJLRST-SSDOTTSWSA-N -1 0 179.175 0.281 10 0 ACAERM NS(=O)(=O)c1ccccc1[S-] 39054013 169241762 /nfs/dbraw/zinc/24/17/62/169241762.db2.gz AVGVXNKQACEGBG-UHFFFAOYSA-N -1 0 189.261 0.623 10 0 ACAERM NS(=O)(=O)c1ncccc1[S-] 5161735 169241928 /nfs/dbraw/zinc/24/19/28/169241928.db2.gz XXONZJKORUUFIZ-UHFFFAOYSA-N -1 0 190.249 0.018 10 0 ACAERM N[C@@H](C(=O)[O-])C(F)=C(F)F 39057770 169242564 /nfs/dbraw/zinc/24/25/64/169242564.db2.gz UPXUPGLJAZTNTI-UWTATZPHSA-N -1 0 155.075 0.476 10 0 in-vitro ACAERM [NH3+][C@@H](C(=O)[O-])[C@@H]1CC=CC[C@H]1C(=O)[O-] 13649090 169242591 /nfs/dbraw/zinc/24/25/91/169242591.db2.gz USKGACUXCCEMJU-FSDSQADBSA-N -1 0 199.206 0.065 10 0 ACAERM N[C@@H](C(=O)[O-])c1ncc2n1CCCC2 82386643 169242760 /nfs/dbraw/zinc/24/27/60/169242760.db2.gz BHDXHHNYVRQYJB-SSDOTTSWSA-N -1 0 195.222 0.304 10 0 ACAERM [NH3+][C@@H](CC(C(=O)[O-])=C1CCC1)C(=O)[O-] 1903699 169242834 /nfs/dbraw/zinc/24/28/34/169242834.db2.gz YKXZBGZJQFAHNN-ZETCQYMHSA-N -1 0 199.206 0.354 10 0 ACAERM N[C@@H](C(=O)[O-])c1nc2ccccc2o1 82389116 169242966 /nfs/dbraw/zinc/24/29/66/169242966.db2.gz FSXNCMZHKSXMEB-SSDOTTSWSA-N -1 0 192.174 0.912 10 0 ACAERM N[C@@H](C(=O)[O-])c1nccn1C1CC1 76135511 169242988 /nfs/dbraw/zinc/24/29/88/169242988.db2.gz PEPOWKMXCRIZJS-ZCFIWIBFSA-N -1 0 181.195 0.302 10 0 ACAERM [NH3+][C@@H](CC12CC(C(=O)[O-])(C1)C2)C(=O)[O-] 40980713 169243010 /nfs/dbraw/zinc/24/30/10/169243010.db2.gz JCBIIKVSAMNGMO-YJTWSPLVSA-N -1 0 199.206 0.043 10 0 ACAERM N[C@@H](C(=O)[O-])c1nonc1C1CC1 82394606 169243249 /nfs/dbraw/zinc/24/32/49/169243249.db2.gz RDGMHMSXNGOMMK-SCSAIBSYSA-N -1 0 183.167 0.031 10 0 ACAERM N[C@@H](C(=O)[O-])c1ncccc1F 76135501 169243297 /nfs/dbraw/zinc/24/32/97/169243297.db2.gz AQGYPVZAHRTLFN-RXMQYKEDSA-N -1 0 170.143 0.305 10 0 ACAERM [NH3+][C@@H](C1CCC1)P(=O)([O-])[O-] 35874390 169243728 /nfs/dbraw/zinc/24/37/28/169243728.db2.gz CYSCKSAJSLWUND-RXMQYKEDSA-N -1 0 165.129 0.249 10 0 ACAERM N[C@@H](C(=O)[O-])c1ncc2ccccn12 76135599 169243740 /nfs/dbraw/zinc/24/37/40/169243740.db2.gz RGCCXSDABWUYHS-SSDOTTSWSA-N -1 0 191.190 0.419 10 0 ACAERM N[C@@H](C(=O)[O-])c1nccs1 82849923 169243872 /nfs/dbraw/zinc/24/38/72/169243872.db2.gz JBGVPTVXEXCTEG-GSVOUGTGSA-N -1 0 158.182 0.228 10 0 ACAERM N[C@@H](c1ccccc1)c1n[nH]c(=O)[n-]1 42040428 169249170 /nfs/dbraw/zinc/24/91/70/169249170.db2.gz FWSVJEUKRINHGC-ZETCQYMHSA-N -1 0 190.206 0.146 10 0 ACAERM N[C@@H]1C(=O)Nc2c(C(=O)[O-])cccc21 100234060 169249395 /nfs/dbraw/zinc/24/93/95/169249395.db2.gz XARIQWZVPVLNDT-LURJTMIESA-N -1 0 192.174 0.337 10 0 ACAERM [NH3+][C@@H](c1ccco1)P(=O)([O-])[O-] 147918476 169249852 /nfs/dbraw/zinc/24/98/52/169249852.db2.gz AMJUOJFMVXAEDD-RXMQYKEDSA-N -1 0 177.096 0.415 10 0 ACAERM N[C@@H]1COc2cc(O)ccc2C1=O 82870939 169256665 /nfs/dbraw/zinc/25/66/65/169256665.db2.gz PAHDALHFUHFTEH-SSDOTTSWSA-N -1 0 179.175 0.295 10 0 ACAERM [NH3+][C@@]1(C(=O)[O-])CCC2(C(=O)[O-])CC1C2 39084770 169260825 /nfs/dbraw/zinc/26/08/25/169260825.db2.gz CBHNNRMHMNRCSV-HONCAXTGSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@@]1(C(=O)[O-])CCC[C@]12C[C@@H]2C(=O)[O-] 34027544 169260887 /nfs/dbraw/zinc/26/08/87/169260887.db2.gz GGWYFEZMUCMIRQ-JISRMSBWSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@@]1(C(=O)[O-])CCC[C@]12C[C@H]2C(=O)[O-] 34027546 169260898 /nfs/dbraw/zinc/26/08/98/169260898.db2.gz GGWYFEZMUCMIRQ-LQQYEPNUSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])C[C@H](CCC(=O)[O-])C1 100045700 169260996 /nfs/dbraw/zinc/26/09/96/169260996.db2.gz MRIDWAJTWCTDEK-AIDJGGAASA-N -1 0 187.195 0.043 10 0 ACAERM [NH3+][C@@]1(C(=O)[O-])CCC[C@@]12C[C@@H]2C(=O)[O-] 34027543 169261006 /nfs/dbraw/zinc/26/10/06/169261006.db2.gz GGWYFEZMUCMIRQ-HFHMMWAZSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])C[C@@H](CCC(=O)[O-])C1 100911348 169261177 /nfs/dbraw/zinc/26/11/77/169261177.db2.gz MRIDWAJTWCTDEK-AENQLZEMSA-N -1 0 187.195 0.043 10 0 ACAERM [NH3+][C@@]1(C(=O)[O-])CC[C@H](CC(=O)[O-])C1 2567704 169261198 /nfs/dbraw/zinc/26/11/98/169261198.db2.gz VHCVGUDWLQNWIQ-XRGYYRRGSA-N -1 0 187.195 0.043 10 0 ACAERM [NH3+][C@@]1(C(=O)[O-])CCC[C@@]12C[C@H]2C(=O)[O-] 34027545 169261372 /nfs/dbraw/zinc/26/13/72/169261372.db2.gz GGWYFEZMUCMIRQ-WLGLDCGKSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@H](C(=O)[O-])[C@@H]1CC=CC[C@H]1C(=O)[O-] 13649088 169262241 /nfs/dbraw/zinc/26/22/41/169262241.db2.gz USKGACUXCCEMJU-QYNIQEEDSA-N -1 0 199.206 0.065 10 0 ACAERM N[C@H](C(=O)[O-])C(F)=C(F)F 39057769 169262243 /nfs/dbraw/zinc/26/22/43/169262243.db2.gz UPXUPGLJAZTNTI-REOHCLBHSA-N -1 0 155.075 0.476 10 0 in-vitro ACAERM N[C@H](C(=O)[O-])C(=O)c1ccccc1 13549117 169262485 /nfs/dbraw/zinc/26/24/85/169262485.db2.gz FFSGLKWXIJLRST-ZETCQYMHSA-N -1 0 179.175 0.281 10 0 ACAERM [NH3+][C@H](CC12CC(C(=O)[O-])(C1)C2)C(=O)[O-] 40836154 169263103 /nfs/dbraw/zinc/26/31/03/169263103.db2.gz JCBIIKVSAMNGMO-RORPDPNFSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@H](C1CCC1)P(=O)([O-])[O-] 35874389 169263389 /nfs/dbraw/zinc/26/33/89/169263389.db2.gz CYSCKSAJSLWUND-YFKPBYRVSA-N -1 0 165.129 0.249 10 0 ACAERM N[C@H](C(=O)[O-])c1ncc2ccccn12 76135598 169263456 /nfs/dbraw/zinc/26/34/56/169263456.db2.gz RGCCXSDABWUYHS-ZETCQYMHSA-N -1 0 191.190 0.419 10 0 ACAERM N[C@H](C(=O)[O-])c1nccn1C1CC1 76135510 169263722 /nfs/dbraw/zinc/26/37/22/169263722.db2.gz PEPOWKMXCRIZJS-LURJTMIESA-N -1 0 181.195 0.302 10 0 ACAERM N[C@H](C(=O)[O-])c1ncc2n1CCCC2 82386642 169264113 /nfs/dbraw/zinc/26/41/13/169264113.db2.gz BHDXHHNYVRQYJB-ZETCQYMHSA-N -1 0 195.222 0.304 10 0 ACAERM N[C@H](C(=O)[O-])c1nc2ccccc2o1 82389115 169264171 /nfs/dbraw/zinc/26/41/71/169264171.db2.gz FSXNCMZHKSXMEB-ZETCQYMHSA-N -1 0 192.174 0.912 10 0 ACAERM N[C@H](C(=O)[O-])c1nccs1 82849922 169264176 /nfs/dbraw/zinc/26/41/76/169264176.db2.gz JBGVPTVXEXCTEG-VKHMYHEASA-N -1 0 158.182 0.228 10 0 ACAERM N[C@H](C(=O)[O-])c1ncccc1F 76135500 169264191 /nfs/dbraw/zinc/26/41/91/169264191.db2.gz AQGYPVZAHRTLFN-YFKPBYRVSA-N -1 0 170.143 0.305 10 0 ACAERM N[C@H](C(=O)[O-])c1nonc1C1CC1 82394604 169264245 /nfs/dbraw/zinc/26/42/45/169264245.db2.gz RDGMHMSXNGOMMK-BYPYZUCNSA-N -1 0 183.167 0.031 10 0 ACAERM [NH3+][C@H](Cc1ccc([S-])cc1)C(=O)[O-] 1607157 169268698 /nfs/dbraw/zinc/26/86/98/169268698.db2.gz DKZIJCYVZNQMAU-MRVPVSSYSA-N -1 0 197.259 0.930 10 0 ACAERM [NH3+][C@H](c1ccco1)P(=O)([O-])[O-] 147918677 169270039 /nfs/dbraw/zinc/27/00/39/169270039.db2.gz AMJUOJFMVXAEDD-YFKPBYRVSA-N -1 0 177.096 0.415 10 0 ACAERM N[C@H](c1ccccc1)c1n[nH]c(=O)[n-]1 42040432 169270163 /nfs/dbraw/zinc/27/01/63/169270163.db2.gz FWSVJEUKRINHGC-SSDOTTSWSA-N -1 0 190.206 0.146 10 0 ACAERM N[C@H]1C(=O)Nc2c(C(=O)[O-])cccc21 39083781 169270845 /nfs/dbraw/zinc/27/08/45/169270845.db2.gz XARIQWZVPVLNDT-ZCFIWIBFSA-N -1 0 192.174 0.337 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCC[C@@]12C[C@H]2C(=O)[O-] 34027549 169280342 /nfs/dbraw/zinc/28/03/42/169280342.db2.gz GGWYFEZMUCMIRQ-HQLVHBAOSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CC[C@@H](CC(=O)[O-])C1 2567707 169280659 /nfs/dbraw/zinc/28/06/59/169280659.db2.gz VHCVGUDWLQNWIQ-YLWLKBPMSA-N -1 0 187.195 0.043 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CC[C@H](CC(=O)[O-])C1 2567705 169280897 /nfs/dbraw/zinc/28/08/97/169280897.db2.gz VHCVGUDWLQNWIQ-SVGQVSJJSA-N -1 0 187.195 0.043 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCC[C@]12C[C@@H]2C(=O)[O-] 34027548 169281114 /nfs/dbraw/zinc/28/11/14/169281114.db2.gz GGWYFEZMUCMIRQ-CGMLFGJQSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCC[C@@]12C[C@@H]2C(=O)[O-] 34027547 169281158 /nfs/dbraw/zinc/28/11/58/169281158.db2.gz GGWYFEZMUCMIRQ-YRZRMSQOSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCC[C@]12C[C@H]2C(=O)[O-] 34027550 169281847 /nfs/dbraw/zinc/28/18/47/169281847.db2.gz GGWYFEZMUCMIRQ-NGESMGFYSA-N -1 0 199.206 0.043 10 0 ACAERM [NH3+][C@]1(C(=O)[O-])CCC2(C(=O)[O-])CC1C2 39084768 169281906 /nfs/dbraw/zinc/28/19/06/169281906.db2.gz CBHNNRMHMNRCSV-NWAXUVLPSA-N -1 0 199.206 0.043 10 0 ACAERM Nc1c(N)n(-c2ccccc2)[n-]c1=O 62719826 169282421 /nfs/dbraw/zinc/28/24/21/169282421.db2.gz HOSSCJBDLWIPST-UHFFFAOYSA-N -1 0 190.206 0.742 10 0 ACAERM Nc1c(O)[n-]ncc1=S 39367845 169282547 /nfs/dbraw/zinc/28/25/47/169282547.db2.gz JFARUORGDOAGMX-UHFFFAOYSA-N -1 0 143.171 0.427 10 0 ACAERM Nc1c(F)c(F)nc(F)c1C(=O)[O-] 34562557 169282560 /nfs/dbraw/zinc/28/25/60/169282560.db2.gz GZQDCULJVSZHDB-UHFFFAOYSA-N -1 0 192.096 0.779 10 0 ACAERM Nc1c(O)ccc(C(=O)[O-])c1O 88189345 169282598 /nfs/dbraw/zinc/28/25/98/169282598.db2.gz GBAYSGRTRJSJIK-UHFFFAOYSA-N -1 0 169.136 0.378 10 0 ACAERM Nc1c(NC=O)cccc1C(=O)[O-] 114044206 169282683 /nfs/dbraw/zinc/28/26/83/169282683.db2.gz SXAFXTXJJPRNEK-UHFFFAOYSA-N -1 0 180.163 0.535 10 0 ACAERM Nc1c(C(F)(F)F)[n-][nH]c1=O 26248659 169282852 /nfs/dbraw/zinc/28/28/52/169282852.db2.gz SUXSHLRSMZAXQQ-UHFFFAOYSA-N -1 0 167.090 0.716 10 0 ACAERM Nc1c(OC2CC2)ccnc1C(=O)[O-] 95735370 169282865 /nfs/dbraw/zinc/28/28/65/169282865.db2.gz JDTPSXSQKKLGOG-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1c(F)cccc1NCC(=O)[O-] 51040363 169283232 /nfs/dbraw/zinc/28/32/32/169283232.db2.gz DQTKUMIPANNBSJ-UHFFFAOYSA-N -1 0 184.170 0.904 10 0 ACAERM Nc1c[nH]cc1C(=O)[O-] 1420818 169283555 /nfs/dbraw/zinc/28/35/55/169283555.db2.gz DHZBQRWUHGQIRE-UHFFFAOYSA-N -1 0 126.115 0.295 10 0 ACAERM Nc1cnc(=S)[nH]c1C(=O)[O-] 21356950 169283612 /nfs/dbraw/zinc/28/36/12/169283612.db2.gz FRZYGUSYGCTSFE-UHFFFAOYSA-N -1 0 171.181 0.420 10 0 ACAERM Nc1cc(=O)[n-]c(F)c1Cl 222969725 169283886 /nfs/dbraw/zinc/28/38/86/169283886.db2.gz QVODIJLSJYUQDQ-UHFFFAOYSA-N -1 0 162.551 0.750 10 0 ACAERM Nc1cc(=O)[n-]n1-c1cccc(F)c1 49668407 169284001 /nfs/dbraw/zinc/28/40/01/169284001.db2.gz XTQBTWWWXKSDNO-UHFFFAOYSA-N -1 0 193.181 0.887 10 0 ACAERM Nc1cc(-c2n[nH]c(=O)[n-]2)ccc1F 42040231 169284098 /nfs/dbraw/zinc/28/40/98/169284098.db2.gz TUTKOCAFYTWJAS-UHFFFAOYSA-N -1 0 194.169 0.486 10 0 ACAERM Nc1cc(=O)[n-]c(CC(F)(F)F)n1 42413098 169284167 /nfs/dbraw/zinc/28/41/67/169284167.db2.gz FFZLTVYLMLSDRN-UHFFFAOYSA-N -1 0 193.128 0.457 10 0 ACAERM Nc1c[nH]c2ccc(C(=O)[O-])nc12 44712895 169284416 /nfs/dbraw/zinc/28/44/16/169284416.db2.gz HYVCOYXHHGQHOD-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM Nc1cc(C(=O)[O-])c(OC2CC2)cn1 95737564 169284611 /nfs/dbraw/zinc/28/46/11/169284611.db2.gz PGYAGHZNORTSIS-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1cc(C(=O)[O-])ccc1NCCO 5127962 169284681 /nfs/dbraw/zinc/28/46/81/169284681.db2.gz WULJELNVXOXTAB-UHFFFAOYSA-N -1 0 196.206 0.371 10 0 ACAERM Nc1cc(C(=O)[O-])ccc1OCCO 37289428 169284753 /nfs/dbraw/zinc/28/47/53/169284753.db2.gz ATUGQORDUHLFRY-UHFFFAOYSA-N -1 0 197.190 0.338 10 0 ACAERM Nc1cc(CC(=O)[O-])cc(F)n1 95767399 169284825 /nfs/dbraw/zinc/28/48/25/169284825.db2.gz VOGIIULJJBJEON-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Nc1cc(CC(=O)[O-])cc(Cl)n1 95767413 169284853 /nfs/dbraw/zinc/28/48/53/169284853.db2.gz MGZQNSKREUJJDY-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Nc1cc(C(=O)[O-])cc2[nH][nH]c(=O)c12 14984752 169284873 /nfs/dbraw/zinc/28/48/73/169284873.db2.gz WJOPJRIBGCXISV-UHFFFAOYSA-N -1 0 193.162 0.549 10 0 ACAERM Nc1cc(C(=O)[O-])co1 104595685 169284943 /nfs/dbraw/zinc/28/49/43/169284943.db2.gz IMWYDRKGAIWKJI-UHFFFAOYSA-N -1 0 127.099 0.560 10 0 ACAERM Nc1cc(C(=O)[O-])cc(F)n1 95766048 169284970 /nfs/dbraw/zinc/28/49/70/169284970.db2.gz VXHSTYGNALFHDQ-UHFFFAOYSA-N -1 0 156.116 0.501 10 0 in-vitro ACAERM Nc1cc(C(=O)[O-])cnc1C=O 95773429 169284989 /nfs/dbraw/zinc/28/49/89/169284989.db2.gz VYTRDCCICJLUHW-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1cc(C(=O)[O-])cc2c1OCO2 62350547 169285001 /nfs/dbraw/zinc/28/50/01/169285001.db2.gz KXUZDKHOFULCAG-UHFFFAOYSA-N -1 0 181.147 0.696 10 0 ACAERM Nc1cc(C(=O)[O-])nn1C1CC1 82402709 169285009 /nfs/dbraw/zinc/28/50/09/169285009.db2.gz UAXZBSSBLOETEB-UHFFFAOYSA-N -1 0 167.168 0.498 10 0 ACAERM Nc1cc(C(=O)[O-])cnc1NC1CC1 82530671 169285039 /nfs/dbraw/zinc/28/50/39/169285039.db2.gz KDYNNHCXTJRCHX-UHFFFAOYSA-N -1 0 193.206 0.936 10 0 ACAERM Nc1cc(C=O)ncc1C(=O)[O-] 95769003 169285043 /nfs/dbraw/zinc/28/50/43/169285043.db2.gz GHTAUSPATIOHTF-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1cc(C(=O)[O-])c(N)cc1F 50019425 169285106 /nfs/dbraw/zinc/28/51/06/169285106.db2.gz CXBXNAGSRXXPRY-UHFFFAOYSA-N -1 0 170.143 0.688 10 0 ACAERM Nc1cc(C(=O)[O-])c2n(c1=O)CCC2 39084015 169285218 /nfs/dbraw/zinc/28/52/18/169285218.db2.gz XSCBIVUGSMDBOK-UHFFFAOYSA-N -1 0 194.190 0.075 10 0 ACAERM Nc1cc(C=O)cnc1C(=O)[O-] 95769089 169285220 /nfs/dbraw/zinc/28/52/20/169285220.db2.gz ZXLKYOQTNCEFCP-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1cc(=O)oc2cc(O)cc([O-])c12 100846550 169285411 /nfs/dbraw/zinc/28/54/11/169285411.db2.gz CSHGPPHLBRNJFZ-UHFFFAOYSA-N -1 0 193.158 0.786 10 0 ACAERM Nc1cc(C(=O)[O-])ncc1OC1CC1 95735332 169285485 /nfs/dbraw/zinc/28/54/85/169285485.db2.gz IREOXNVNOUVDEJ-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1cc(C(=O)[O-])sc1N 39066791 169285640 /nfs/dbraw/zinc/28/56/40/169285640.db2.gz JYBNYAPOTJZDJN-UHFFFAOYSA-N -1 0 158.182 0.611 10 0 ACAERM Nc1cc(C=O)sc1CC(=O)[O-] 82392855 169285655 /nfs/dbraw/zinc/28/56/55/169285655.db2.gz LGNUWQCBNDOFPJ-UHFFFAOYSA-N -1 0 185.204 0.770 10 0 ACAERM Nc1cc(C(=O)[O-])ncc1C=O 95773376 169285666 /nfs/dbraw/zinc/28/56/66/169285666.db2.gz QNUUSLWLOXLIID-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1cc(CO)cc(C(=O)[O-])c1 34440604 169285686 /nfs/dbraw/zinc/28/56/86/169285686.db2.gz WQQQFKJMOWXDPO-UHFFFAOYSA-N -1 0 167.164 0.459 10 0 ACAERM Nc1cc(Cl)nc(C(=O)[O-])n1 142034565 169285807 /nfs/dbraw/zinc/28/58/07/169285807.db2.gz DBKFZUAHAFUOKI-UHFFFAOYSA-N -1 0 173.559 0.410 10 0 ACAERM Nc1cc(Cl)nc(CC(=O)[O-])c1 95767071 169285908 /nfs/dbraw/zinc/28/59/08/169285908.db2.gz XJBAVTKKMIKJSI-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Nc1cc(F)ccc1NCC(=O)[O-] 51040330 169285912 /nfs/dbraw/zinc/28/59/12/169285912.db2.gz JTYQPLDJYLXTBY-UHFFFAOYSA-N -1 0 184.170 0.904 10 0 ACAERM Nc1cc(F)cc(NCC(=O)[O-])c1 51040365 169285936 /nfs/dbraw/zinc/28/59/36/169285936.db2.gz SFKDQEUURAKXKR-UHFFFAOYSA-N -1 0 184.170 0.904 10 0 ACAERM Nc1cc(F)ccc1OCC(=O)[O-] 52065009 169285978 /nfs/dbraw/zinc/28/59/78/169285978.db2.gz KXYWMJPFRDBDRY-UHFFFAOYSA-N -1 0 185.154 0.871 10 0 ACAERM Nc1cc(F)cc(CC(=O)[O-])n1 95767237 169286163 /nfs/dbraw/zinc/28/61/63/169286163.db2.gz HKVNPHBYHONCDH-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Nc1cc(F)cc(C(=O)[O-])n1 95765923 169286325 /nfs/dbraw/zinc/28/63/25/169286325.db2.gz MWFKEOSEJAVROO-UHFFFAOYSA-N -1 0 156.116 0.501 10 0 ACAERM Nc1cc(F)cc2[nH]nc(C(=O)[O-])c12 14983893 169286400 /nfs/dbraw/zinc/28/64/00/169286400.db2.gz FQNURDLQECMFMP-UHFFFAOYSA-N -1 0 195.153 0.982 10 0 ACAERM Nc1cc(Cl)cc(CC(=O)[O-])n1 95767259 169286423 /nfs/dbraw/zinc/28/64/23/169286423.db2.gz XTKFHVIQJVJMCM-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Nc1cc(Cl)cnc1CC(=O)[O-] 95751538 169286467 /nfs/dbraw/zinc/28/64/67/169286467.db2.gz PYPFRYGJFYFHTC-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Nc1cc(O)ccc1S(=O)(=O)[O-] 3650228 169286902 /nfs/dbraw/zinc/28/69/02/169286902.db2.gz BYMZHAPPSICVQH-UHFFFAOYSA-N -1 0 189.192 0.221 10 0 ACAERM Nc1cc(F)nc(C(=O)[O-])c1 95765802 169286919 /nfs/dbraw/zinc/28/69/19/169286919.db2.gz OFDYTOHISKZJAA-UHFFFAOYSA-N -1 0 156.116 0.501 10 0 ACAERM Nc1cc(F)nc(CC(=O)[O-])c1 95761827 169286930 /nfs/dbraw/zinc/28/69/30/169286930.db2.gz ISSGYMTYZVSGMQ-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Nc1cc(N)cc(CC(=O)[O-])c1 95764747 169287072 /nfs/dbraw/zinc/28/70/72/169287072.db2.gz UYKPJLZGCMIUMG-UHFFFAOYSA-N -1 0 166.180 0.478 10 0 ACAERM Nc1cc([S-])c(N)cc1O 95922750 169287636 /nfs/dbraw/zinc/28/76/36/169287636.db2.gz ABRCRJJPYZVLPT-UHFFFAOYSA-N -1 0 156.210 0.845 10 0 ACAERM Nc1cc([S-])cc(N)c1N 39135473 169287777 /nfs/dbraw/zinc/28/77/77/169287777.db2.gz WGXRIWVNYKCNJY-UHFFFAOYSA-N -1 0 155.226 0.722 10 0 ACAERM Nc1cc(=O)cc(C(=O)[O-])[nH]1 95765896 169287786 /nfs/dbraw/zinc/28/77/86/169287786.db2.gz ZQGFPTVDZZDSFE-UHFFFAOYSA-N -1 0 154.125 0.068 10 0 ACAERM Nc1cc(OC2CC2)cnc1C(=O)[O-] 95741870 169287803 /nfs/dbraw/zinc/28/78/03/169287803.db2.gz XXPVOCDTNSSRJQ-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1cc(N)c(C(=O)[O-])nc1Cl 98181210 169287814 /nfs/dbraw/zinc/28/78/14/169287814.db2.gz SUSDUMOMNPRDOO-UHFFFAOYSA-N -1 0 187.586 0.598 10 0 ACAERM Nc1cc(O)c(C(=O)[O-])cc1N 39410338 169288127 /nfs/dbraw/zinc/28/81/27/169288127.db2.gz REORQLPSELYKMX-UHFFFAOYSA-N -1 0 168.152 0.255 10 0 ACAERM Nc1cc(OC2CC2)cc(C(=O)[O-])n1 95735295 169288155 /nfs/dbraw/zinc/28/81/55/169288155.db2.gz JQBQSFFUNWJMQO-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1cc2nccnc2cc1C(=O)[O-] 82391109 169288729 /nfs/dbraw/zinc/28/87/29/169288729.db2.gz JYWIQUYYGIIBPK-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM Nc1cc2c(=O)[nH]cnc2cc1[S-] 101957725 169289069 /nfs/dbraw/zinc/28/90/69/169289069.db2.gz YUDOIFRSGDDJSP-UHFFFAOYSA-N -1 0 193.231 0.794 10 0 ACAERM Nc1ccc(-c2n[nH]c(=O)[n-]2)c(O)c1 42040527 169289770 /nfs/dbraw/zinc/28/97/70/169289770.db2.gz UBDLDCYVPDIUCY-UHFFFAOYSA-N -1 0 192.178 0.053 10 0 ACAERM Nc1ccc(-c2n[nH]c(=O)[n-]2)s1 104501899 169290214 /nfs/dbraw/zinc/29/02/14/169290214.db2.gz KDXXMOHWBLAKPH-UHFFFAOYSA-N -1 0 182.208 0.409 10 0 ACAERM Nc1ccc(-c2nc(=O)o[n-]2)c(F)c1 95629093 169290264 /nfs/dbraw/zinc/29/02/64/169290264.db2.gz YYIBMODNCQUJTM-UHFFFAOYSA-N -1 0 195.153 0.751 10 0 ACAERM Nc1ccc(-c2n[nH]nc2C(=O)[O-])o1 107084527 169290349 /nfs/dbraw/zinc/29/03/49/169290349.db2.gz YNTXOPMEPATYCZ-UHFFFAOYSA-N -1 0 194.150 0.345 10 0 ACAERM Nc1ccc(C(=O)C(=O)[O-])cc1F 75865851 169290491 /nfs/dbraw/zinc/29/04/91/169290491.db2.gz DCHXSQSBCWRTCD-UHFFFAOYSA-N -1 0 183.138 0.675 10 0 ACAERM Nc1ccc(-c2n[nH]c(=O)[n-]2)cc1O 42040238 169290502 /nfs/dbraw/zinc/29/05/02/169290502.db2.gz JGPWCXCGGBTDQP-UHFFFAOYSA-N -1 0 192.178 0.053 10 0 ACAERM Nc1ccc(C(=O)C(=O)[O-])cc1 2577995 169290692 /nfs/dbraw/zinc/29/06/92/169290692.db2.gz ZNTIQRYMOADNDC-UHFFFAOYSA-N -1 0 165.148 0.536 10 0 ACAERM Nc1ccc(C[C@H](O)C(=O)[O-])cc1F 76164099 169290958 /nfs/dbraw/zinc/29/09/58/169290958.db2.gz ORDQDGJXFNTWLX-QMMMGPOBSA-N -1 0 199.181 0.396 10 0 ACAERM Nc1ccc(C[C@@H](O)C(=O)[O-])cc1F 76164100 169291113 /nfs/dbraw/zinc/29/11/13/169291113.db2.gz ORDQDGJXFNTWLX-MRVPVSSYSA-N -1 0 199.181 0.396 10 0 ACAERM Nc1ccc(C(=O)[O-])nc1C=O 95773414 169291131 /nfs/dbraw/zinc/29/11/31/169291131.db2.gz MXBGMXZOPFNGKE-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1ccc(C(=O)OCC(=O)[O-])cc1 41047773 169291534 /nfs/dbraw/zinc/29/15/34/169291534.db2.gz HOUJQYPOSBQZMN-UHFFFAOYSA-N -1 0 195.174 0.510 10 0 ACAERM Nc1ccc(C=O)nc1C(=O)[O-] 95769076 169291544 /nfs/dbraw/zinc/29/15/44/169291544.db2.gz FLCQBJXMIJCXSW-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1ccc(CCC(=O)[O-])cc1N 36197395 169291561 /nfs/dbraw/zinc/29/15/61/169291561.db2.gz BKJRYXYXDRWDBP-UHFFFAOYSA-N -1 0 180.207 0.868 10 0 ACAERM Nc1ccc(C2(C(=O)[O-])CC2)cn1 95642377 169291646 /nfs/dbraw/zinc/29/16/46/169291646.db2.gz XFYAKZJUFOZTEM-UHFFFAOYSA-N -1 0 178.191 0.780 10 0 ACAERM Nc1ccc(CC(=O)[O-])o1 106717696 169291783 /nfs/dbraw/zinc/29/17/83/169291783.db2.gz NGKOTABFDKRNQM-UHFFFAOYSA-N -1 0 141.126 0.489 10 0 ACAERM Nc1ccc(F)cc1S(=O)(=O)[O-] 39335602 169292160 /nfs/dbraw/zinc/29/21/60/169292160.db2.gz JJMHPVAHQQZEKA-UHFFFAOYSA-N -1 0 191.183 0.655 10 0 ACAERM Nc1ccc(F)cc1C(=O)C(=O)[O-] 59425082 169292167 /nfs/dbraw/zinc/29/21/67/169292167.db2.gz CXQQKYFCHYCJTE-UHFFFAOYSA-N -1 0 183.138 0.675 10 0 ACAERM Nc1ccc(OCC(=O)[O-])c(N)c1 33607938 169292367 /nfs/dbraw/zinc/29/23/67/169292367.db2.gz UEANEAODIZOETQ-UHFFFAOYSA-N -1 0 182.179 0.314 10 0 ACAERM Nc1ccc(OCCO)cc1C(=O)[O-] 37933607 169292618 /nfs/dbraw/zinc/29/26/18/169292618.db2.gz AEUZKXIHXKWHDD-UHFFFAOYSA-N -1 0 197.190 0.338 10 0 ACAERM Nc1ccc(NCC(=O)[O-])nc1 19951908 169292761 /nfs/dbraw/zinc/29/27/61/169292761.db2.gz HZUXBRVQOYJQTH-UHFFFAOYSA-N -1 0 167.168 0.160 10 0 ACAERM Nc1ccc(OCC(=O)[O-])cc1F 35359692 169292788 /nfs/dbraw/zinc/29/27/88/169292788.db2.gz ROEAVTQCYFEVHS-UHFFFAOYSA-N -1 0 185.154 0.871 10 0 ACAERM Nc1ccc(OC2CC2)c(C(=O)[O-])n1 95737460 169292802 /nfs/dbraw/zinc/29/28/02/169292802.db2.gz UVVATFLOWNQBDD-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1ccc(NCC(=O)[O-])cn1 51040332 169292868 /nfs/dbraw/zinc/29/28/68/169292868.db2.gz GNQXDLLKRTVFEL-UHFFFAOYSA-N -1 0 167.168 0.160 10 0 ACAERM Nc1ccc(NCC(=O)[O-])c(F)c1 51040334 169292908 /nfs/dbraw/zinc/29/29/08/169292908.db2.gz BNYIGSMVZXTPGA-UHFFFAOYSA-N -1 0 184.170 0.904 10 0 ACAERM Nc1ccc(=O)c2[n+]([O-])cc[n-]c1-2 39134407 169293166 /nfs/dbraw/zinc/29/31/66/169293166.db2.gz LXCXLKRVMFLKHS-UHFFFAOYSA-N -1 0 177.163 0.156 10 0 ACAERM Nc1ccc(OCC(=O)[O-])c(F)c1 40907162 169293309 /nfs/dbraw/zinc/29/33/09/169293309.db2.gz XKFWAHWUWHTGAR-UHFFFAOYSA-N -1 0 185.154 0.871 10 0 ACAERM Nc1ccc([P@@H](=O)[O-])cc1 1666897 169293639 /nfs/dbraw/zinc/29/36/39/169293639.db2.gz AKDVWPJLYPAZRM-UHFFFAOYSA-N -1 0 157.109 0.361 10 0 ACAERM Nc1ccc(SCC(=O)[O-])nc1 41049298 169293643 /nfs/dbraw/zinc/29/36/43/169293643.db2.gz IKLIMIMUUBMBNP-UHFFFAOYSA-N -1 0 184.220 0.841 10 0 ACAERM Nc1ccc(SCC(=O)[O-])[nH]1 105335001 169293707 /nfs/dbraw/zinc/29/37/07/169293707.db2.gz NGCDEFZKOYAOBK-UHFFFAOYSA-N -1 0 172.209 0.774 10 0 ACAERM Nc1ccc([C@H]2OC(=O)[N-]C2=O)cc1 27860234 169293872 /nfs/dbraw/zinc/29/38/72/169293872.db2.gz LRVLAHKIQWPWCY-SSDOTTSWSA-N -1 0 192.174 0.576 10 0 ACAERM Nc1ccc([C@@H]2OC(=O)[N-]C2=O)cc1 27860227 169294113 /nfs/dbraw/zinc/29/41/13/169294113.db2.gz LRVLAHKIQWPWCY-ZETCQYMHSA-N -1 0 192.174 0.576 10 0 ACAERM Nc1ccc(SCC(=O)[O-])cn1 41049314 169294186 /nfs/dbraw/zinc/29/41/86/169294186.db2.gz XNIRBGFJWMCATE-UHFFFAOYSA-N -1 0 184.220 0.841 10 0 ACAERM Nc1ccc2c(c1)N[C@@H](C(=O)[O-])C2 71250931 169294434 /nfs/dbraw/zinc/29/44/34/169294434.db2.gz NJJVEHMVRVWZSS-MRVPVSSYSA-N -1 0 178.191 0.690 10 0 ACAERM Nc1ccc2c(c1)N[C@H](C(=O)[O-])C2 71250930 169294760 /nfs/dbraw/zinc/29/47/60/169294760.db2.gz NJJVEHMVRVWZSS-QMMMGPOBSA-N -1 0 178.191 0.690 10 0 ACAERM Nc1ccc2c(c1C(=O)[O-])OCCO2 39082843 169294782 /nfs/dbraw/zinc/29/47/82/169294782.db2.gz PDUIYXZLRIYDTB-UHFFFAOYSA-N -1 0 195.174 0.738 10 0 ACAERM Nc1ccc2n[nH]c(CC(=O)[O-])c2c1 79363724 169295453 /nfs/dbraw/zinc/29/54/53/169295453.db2.gz HVBJLYFSXZKNHZ-UHFFFAOYSA-N -1 0 191.190 0.772 10 0 ACAERM Nc1ccc2nc(CC(=O)[O-])cn2c1 62152608 169295546 /nfs/dbraw/zinc/29/55/46/169295546.db2.gz FQZGESWYYBWSQK-UHFFFAOYSA-N -1 0 191.190 0.544 10 0 ACAERM Nc1ccc2nc(C(=O)[O-])n(O)c2c1 253573124 169295731 /nfs/dbraw/zinc/29/57/31/169295731.db2.gz RAPVJDWFLZELFR-UHFFFAOYSA-N -1 0 193.162 0.554 10 0 ACAERM Nc1ccc2nnc(C(=O)[O-])nc2c1 95930797 169296180 /nfs/dbraw/zinc/29/61/80/169296180.db2.gz UGOGXVXMDZTTFG-UHFFFAOYSA-N -1 0 190.162 0.305 10 0 ACAERM Nc1cccc(C(=O)C(=O)[O-])c1 75865836 169296231 /nfs/dbraw/zinc/29/62/31/169296231.db2.gz GOJCTMMNVLYHEI-UHFFFAOYSA-N -1 0 165.148 0.536 10 0 ACAERM Nc1cccc(C(=O)OCC(=O)[O-])c1 41047864 169296403 /nfs/dbraw/zinc/29/64/03/169296403.db2.gz PDCOVBHGCYNJHZ-UHFFFAOYSA-N -1 0 195.174 0.510 10 0 ACAERM Nc1cccc(NCC(=O)[O-])c1 51040322 169296720 /nfs/dbraw/zinc/29/67/20/169296720.db2.gz MXUKTFBCWISLPC-UHFFFAOYSA-N -1 0 166.180 0.765 10 0 ACAERM Nc1cccc(C[C@@H](O)C(=O)[O-])c1 76164082 169296755 /nfs/dbraw/zinc/29/67/55/169296755.db2.gz GRTDDRVEWZAQCG-MRVPVSSYSA-N -1 0 181.191 0.257 10 0 ACAERM Nc1cccc(Cc2n[nH]c(=O)[n-]2)c1 82530325 169296844 /nfs/dbraw/zinc/29/68/44/169296844.db2.gz GFTLSZPMYCHJCP-UHFFFAOYSA-N -1 0 190.206 0.271 10 0 ACAERM Nc1cccc(S(=O)(=O)[O-])c1N 112975051 169296946 /nfs/dbraw/zinc/29/69/46/169296946.db2.gz UGEHFOSBNBEWMP-UHFFFAOYSA-N -1 0 188.208 0.098 10 0 ACAERM Nc1cccc(C[C@H](O)C(=O)[O-])c1 76164081 169296949 /nfs/dbraw/zinc/29/69/49/169296949.db2.gz GRTDDRVEWZAQCG-QMMMGPOBSA-N -1 0 181.191 0.257 10 0 ACAERM Nc1cccc(F)c1-c1n[nH]c(=O)[n-]1 42040305 169297157 /nfs/dbraw/zinc/29/71/57/169297157.db2.gz KZXJLJZDVHIIEN-UHFFFAOYSA-N -1 0 194.169 0.486 10 0 ACAERM Nc1cccc2[nH]c(C(=O)[O-])nc12 83272615 169297318 /nfs/dbraw/zinc/29/73/18/169297318.db2.gz ZMGZOIDMVIXQQY-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM Nc1cccc2c1C[N@H+](CC(=O)[O-])C2 58010700 169297517 /nfs/dbraw/zinc/29/75/17/169297517.db2.gz RCLPRJUCRMNFBM-UHFFFAOYSA-N -1 0 192.218 0.669 10 0 ACAERM Nc1cccc2c1O[C@@H](C(=O)[O-])CO2 34203544 169297828 /nfs/dbraw/zinc/29/78/28/169297828.db2.gz TUHXSVGRXHOINQ-SSDOTTSWSA-N -1 0 195.174 0.493 10 0 ACAERM Nc1cccc2c1O[C@H](C(=O)[O-])CO2 34203545 169298041 /nfs/dbraw/zinc/29/80/41/169298041.db2.gz TUHXSVGRXHOINQ-ZETCQYMHSA-N -1 0 195.174 0.493 10 0 ACAERM Nc1ccccc1[C@H]1OC(=O)[N-]C1=O 27875217 169298340 /nfs/dbraw/zinc/29/83/40/169298340.db2.gz JDIOVWJTOZKXSC-SSDOTTSWSA-N -1 0 192.174 0.576 10 0 ACAERM Nc1ccccc1-c1n[nH]c(=O)[n-]1 42040524 169298429 /nfs/dbraw/zinc/29/84/29/169298429.db2.gz XCYIDJOZGRXDET-UHFFFAOYSA-N -1 0 176.179 0.347 10 0 ACAERM Nc1ccccc1[C@@H]1OC(=O)[N-]C1=O 27875210 169298760 /nfs/dbraw/zinc/29/87/60/169298760.db2.gz JDIOVWJTOZKXSC-ZETCQYMHSA-N -1 0 192.174 0.576 10 0 ACAERM Nc1ccccc1NC(=O)C(=O)[O-] 42431272 169298824 /nfs/dbraw/zinc/29/88/24/169298824.db2.gz ZYNIRKPNAGSTPW-UHFFFAOYSA-N -1 0 180.163 0.292 10 0 ACAERM Nc1ccccc1Cc1n[nH]c(=O)[n-]1 53200717 169299008 /nfs/dbraw/zinc/29/90/08/169299008.db2.gz DPOSSBRCVHUNEB-UHFFFAOYSA-N -1 0 190.206 0.271 10 0 ACAERM Nc1cccnc1SCC(=O)[O-] 48678661 169299410 /nfs/dbraw/zinc/29/94/10/169299410.db2.gz SSLZGGNIEIMQQW-UHFFFAOYSA-N -1 0 184.220 0.841 10 0 ACAERM Nc1cccnc1NCC(=O)[O-] 51040325 169299593 /nfs/dbraw/zinc/29/95/93/169299593.db2.gz RRGGTNDWEZQUBP-UHFFFAOYSA-N -1 0 167.168 0.160 10 0 ACAERM Nc1ccnc(F)c1C(=O)[O-] 141099142 169299942 /nfs/dbraw/zinc/29/99/42/169299942.db2.gz SSMMBNNDGKUPLL-UHFFFAOYSA-N -1 0 156.116 0.501 10 0 ACAERM Nc1cccn2ncc(C(=O)[O-])c12 82398510 169300057 /nfs/dbraw/zinc/30/00/57/169300057.db2.gz YBPBUACMBJHVJK-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM Nc1ccsc1-c1n[nH]c(=O)[n-]1 42040465 169300628 /nfs/dbraw/zinc/30/06/28/169300628.db2.gz CGBKIYKUEKVPME-UHFFFAOYSA-N -1 0 182.208 0.409 10 0 ACAERM Nc1ccsc1CC(=O)[O-] 39135294 169300773 /nfs/dbraw/zinc/30/07/73/169300773.db2.gz TXFQJRFOGGSJCI-UHFFFAOYSA-N -1 0 157.194 0.957 10 0 ACAERM Nc1ccnc(SCC(=O)[O-])n1 39383007 169300963 /nfs/dbraw/zinc/30/09/63/169300963.db2.gz JFBBHFVRALBIAT-UHFFFAOYSA-N -1 0 185.208 0.236 10 0 ACAERM Nc1ccoc1CC(=O)[O-] 105728531 169301071 /nfs/dbraw/zinc/30/10/71/169301071.db2.gz XVWZQTARJGBNIN-UHFFFAOYSA-N -1 0 141.126 0.489 10 0 ACAERM Nc1cnc(C=O)cc1C(=O)[O-] 95768968 169301401 /nfs/dbraw/zinc/30/14/01/169301401.db2.gz CYQLNEBBMFGAHN-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1cnc2ncc(C(=O)[O-])cc2c1 72236071 169301656 /nfs/dbraw/zinc/30/16/56/169301656.db2.gz PZAUQQFKPOULPN-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM Nc1cnc(C(=O)[O-])cc1F 95762500 169301777 /nfs/dbraw/zinc/30/17/77/169301777.db2.gz IXSPZWVEJCALAP-UHFFFAOYSA-N -1 0 156.116 0.501 10 0 ACAERM Nc1cnc(C(=O)[O-])cc1C=O 95769164 169301796 /nfs/dbraw/zinc/30/17/96/169301796.db2.gz ZCMWTRJAEQWANU-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1cnc2c(C(=O)[O-])cncc2c1 72236073 169301818 /nfs/dbraw/zinc/30/18/18/169301818.db2.gz XKGQRHQBROFEER-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM Nc1cnc(NC2CC2)c(C(=O)[O-])c1 82530673 169301924 /nfs/dbraw/zinc/30/19/24/169301924.db2.gz UERJRYGBBYDJIK-UHFFFAOYSA-N -1 0 193.206 0.936 10 0 ACAERM Nc1cnc(C(=O)[O-])cc1OC1CC1 95737322 169301943 /nfs/dbraw/zinc/30/19/43/169301943.db2.gz XFPDBWBIXUVXOW-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1cnc(C(=O)[O-])c(OC2CC2)c1 95737320 169302076 /nfs/dbraw/zinc/30/20/76/169302076.db2.gz KPBCFWVHNWHZMQ-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1cncc([S-])c1 72230948 169302500 /nfs/dbraw/zinc/30/25/00/169302500.db2.gz OIZHXOVCWDSYEV-UHFFFAOYSA-N -1 0 126.184 0.953 10 0 ACAERM Nc1cncc(C=O)c1C(=O)[O-] 95768950 169302819 /nfs/dbraw/zinc/30/28/19/169302819.db2.gz BTFLQWVCGQKEAS-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1cnccc1SCC(=O)[O-] 41115935 169302986 /nfs/dbraw/zinc/30/29/86/169302986.db2.gz GPDKHQDJNQJNLW-UHFFFAOYSA-N -1 0 184.220 0.841 10 0 ACAERM Nc1cncc(C(=O)[O-])c1OC1CC1 95735240 169303002 /nfs/dbraw/zinc/30/30/02/169303002.db2.gz JGGCUGUHVJWOFO-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1cncc(OC2CC2)c1C(=O)[O-] 95741890 169303089 /nfs/dbraw/zinc/30/30/89/169303089.db2.gz UNCFURWCXVGJAT-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1cncc(C(=O)[O-])c1C=O 95769143 169303121 /nfs/dbraw/zinc/30/31/21/169303121.db2.gz GYCJUUKLHGCYBW-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1cnsc1C(=O)[O-] 59558513 169303432 /nfs/dbraw/zinc/30/34/32/169303432.db2.gz ABKQDWYDGAVRMV-UHFFFAOYSA-N -1 0 144.155 0.424 10 0 ACAERM Nc1c[n-]ncc1=S 39367811 169303438 /nfs/dbraw/zinc/30/34/38/169303438.db2.gz DSQZNQCCWKICBC-UHFFFAOYSA-N -1 0 127.172 0.348 10 0 ACAERM Nc1n[n-]c(C2CCCCC2)nc1=O 75596725 169303513 /nfs/dbraw/zinc/30/35/13/169303513.db2.gz KBMNJWVATCJBHC-UHFFFAOYSA-N -1 0 194.238 0.795 10 0 ACAERM Nc1n[nH]c(C(=O)[O-])c1-c1cc[nH]c1 82530548 169303717 /nfs/dbraw/zinc/30/37/17/169303717.db2.gz DJQJJLWAVCVQCM-UHFFFAOYSA-N -1 0 192.178 0.685 10 0 ACAERM Nc1csc(CC(=O)[O-])c1 82406049 169303723 /nfs/dbraw/zinc/30/37/23/169303723.db2.gz YWXOMWKMFNFJKQ-UHFFFAOYSA-N -1 0 157.194 0.957 10 0 ACAERM Nc1n[n-]c(-c2ccccc2)nc1=O 75578418 169303751 /nfs/dbraw/zinc/30/37/51/169303751.db2.gz ZOHZIXYMIYKZFH-UHFFFAOYSA-N -1 0 188.190 0.414 10 0 ACAERM Nc1[nH]nc(C(=O)[O-])c1-c1ccco1 77277502 169303934 /nfs/dbraw/zinc/30/39/34/169303934.db2.gz BCEHUKYAYYFGOX-UHFFFAOYSA-N -1 0 193.162 0.950 10 0 ACAERM Nc1cnsc1CC(=O)[O-] 82405738 169304038 /nfs/dbraw/zinc/30/40/38/169304038.db2.gz WSUOMERFDIBQSZ-UHFFFAOYSA-N -1 0 158.182 0.352 10 0 ACAERM Nc1nc(C(=O)[O-])ccc1C=O 95773404 169304274 /nfs/dbraw/zinc/30/42/74/169304274.db2.gz DAVFYLDZHJLGOI-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1nc(C(=O)[O-])cc2cccnc12 11919338 169304457 /nfs/dbraw/zinc/30/44/57/169304457.db2.gz WODLSHYFXCFJIP-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM Nc1nc(C(=O)[O-])c(-c2ccco2)[nH]1 82530660 169304518 /nfs/dbraw/zinc/30/45/18/169304518.db2.gz PVDGRQBBAQANCB-UHFFFAOYSA-N -1 0 193.162 0.950 10 0 ACAERM Nc1nc(C(=O)[O-])ccc1OC1CC1 95735105 169304637 /nfs/dbraw/zinc/30/46/37/169304637.db2.gz MHHBGJJKAGAMJR-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1nc(C(=O)[O-])c(C(F)(F)F)o1 75843779 169304879 /nfs/dbraw/zinc/30/48/79/169304879.db2.gz BFDNSQLMIBDKQL-UHFFFAOYSA-N -1 0 196.084 0.974 10 0 ACAERM Nc1nc(=O)c(-c2ccccc2)n[n-]1 39205367 169304971 /nfs/dbraw/zinc/30/49/71/169304971.db2.gz OTMJLWLDOAUFTM-UHFFFAOYSA-N -1 0 188.190 0.414 10 0 ACAERM Nc1nc(C=O)ccc1C(=O)[O-] 95769063 169305085 /nfs/dbraw/zinc/30/50/85/169305085.db2.gz BYHOZUWINLMYPA-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1nc(Cl)c(F)c(=O)[n-]1 299890450 169305396 /nfs/dbraw/zinc/30/53/96/169305396.db2.gz ZXCCZHVEIBIFOR-UHFFFAOYSA-N -1 0 163.539 0.557 10 0 ACAERM Nc1[nH]c(Cl)nc1C(=O)[O-] 82404970 169305636 /nfs/dbraw/zinc/30/56/36/169305636.db2.gz HYZVGRRVCKEWRR-UHFFFAOYSA-N -1 0 161.548 0.344 10 0 ACAERM Nc1nc(N)c(C(=O)[O-])s1 39066857 169305898 /nfs/dbraw/zinc/30/58/98/169305898.db2.gz YJZORBHGLHJOHS-UHFFFAOYSA-N -1 0 159.170 0.006 10 0 ACAERM Nc1nc2cc(C=O)cc([O-])c2o1 228902790 169306717 /nfs/dbraw/zinc/30/67/17/169306717.db2.gz NWMJXBBIEBDREG-UHFFFAOYSA-N -1 0 178.147 0.928 10 0 ACAERM Nc1nc2c(nc1C(=O)[O-])CCCC2 143471201 169306914 /nfs/dbraw/zinc/30/69/14/169306914.db2.gz ZKCJZIHPVDTCCW-UHFFFAOYSA-N -1 0 193.206 0.636 10 0 ACAERM Nc1nc2cc(C(=O)[O-])cc(O)c2o1 82893739 169307025 /nfs/dbraw/zinc/30/70/25/169307025.db2.gz UFTYZQDUSJEHNA-UHFFFAOYSA-N -1 0 194.146 0.814 10 0 ACAERM Nc1nc2cc(C(=O)[O-])ccc2n1N 75947221 169307032 /nfs/dbraw/zinc/30/70/32/169307032.db2.gz LOQNJUOWFVKVHC-UHFFFAOYSA-N -1 0 192.178 0.031 10 0 ACAERM Nc1nc2scc(CC(=O)[O-])n2n1 82531164 169307712 /nfs/dbraw/zinc/30/77/12/169307712.db2.gz CZOXLRKZUNTSBK-UHFFFAOYSA-N -1 0 198.207 0.000 10 0 ACAERM Nc1ncc(C2CC2)nc1C(=O)[O-] 39114196 169307747 /nfs/dbraw/zinc/30/77/47/169307747.db2.gz TZCXCXCFCDWMQR-UHFFFAOYSA-N -1 0 179.179 0.634 10 0 ACAERM Nc1nc2sncc2cc1C(=O)[O-] 82386809 169307839 /nfs/dbraw/zinc/30/78/39/169307839.db2.gz OIVFELSZHQAASG-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM Nc1nc2ccncc2cc1C(=O)[O-] 39083515 169307997 /nfs/dbraw/zinc/30/79/97/169307997.db2.gz MRHKUOCXBIXEAW-UHFFFAOYSA-N -1 0 189.174 0.910 10 0 ACAERM Nc1ncc(C(=O)[O-])cc1OC1CC1 95735219 169308099 /nfs/dbraw/zinc/30/80/99/169308099.db2.gz QLIYAHCXYBBJEZ-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1nc2n(c1C(=O)[O-])CCC2 82402677 169308195 /nfs/dbraw/zinc/30/81/95/169308195.db2.gz SXXKPAGCHGMWFS-UHFFFAOYSA-N -1 0 167.168 0.110 10 0 ACAERM Nc1nc2ccccn2c1C(=O)[O-] 42136863 169308286 /nfs/dbraw/zinc/30/82/86/169308286.db2.gz UBCGZMOARPBXPD-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM Nc1nc2n(c1C(=O)[O-])CCCCC2 82386609 169308313 /nfs/dbraw/zinc/30/83/13/169308313.db2.gz VRGHCQFQQIYNHQ-UHFFFAOYSA-N -1 0 195.222 0.890 10 0 ACAERM Nc1ncc(/C=C\C(=O)[O-])cn1 45009735 169308390 /nfs/dbraw/zinc/30/83/90/169308390.db2.gz ZSTSKJFUYGWSPO-UPHRSURJSA-N -1 0 165.152 0.157 10 0 ACAERM Nc1ncc(C=O)cc1C(=O)[O-] 95769049 169308410 /nfs/dbraw/zinc/30/84/10/169308410.db2.gz FMJYUEUVXUDWKP-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1nccc(C=O)c1C(=O)[O-] 95769032 169308459 /nfs/dbraw/zinc/30/84/59/169308459.db2.gz HLNULMLTIQESBB-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM Nc1ncc(SCC(=O)[O-])s1 1603231 169308703 /nfs/dbraw/zinc/30/87/03/169308703.db2.gz VUDDBIZJIUADAI-UHFFFAOYSA-N -1 0 190.249 0.902 10 0 ACAERM Nc1ncc(OC2CC2)cc1C(=O)[O-] 95741851 169308970 /nfs/dbraw/zinc/30/89/70/169308970.db2.gz KJILLROIAIJDHE-UHFFFAOYSA-N -1 0 194.190 0.903 10 0 ACAERM Nc1ncccc1/C=C\C(=O)[O-] 12359540 169309017 /nfs/dbraw/zinc/30/90/17/169309017.db2.gz HKUVFKTUMTYXQT-ARJAWSKDSA-N -1 0 164.164 0.762 10 0 ACAERM Nc1ncn2c(C(=O)[O-])csc12 82394502 169309540 /nfs/dbraw/zinc/30/95/40/169309540.db2.gz QYDPJJJMIHCIHN-UHFFFAOYSA-N -1 0 183.192 0.676 10 0 ACAERM Nc1ncccc1OCCC(=O)[O-] 36223193 169309687 /nfs/dbraw/zinc/30/96/87/169309687.db2.gz BXOSFWYXXDTABM-UHFFFAOYSA-N -1 0 182.179 0.517 10 0 ACAERM Nc1ncnc2scc(C(=O)[O-])c12 77005623 169309858 /nfs/dbraw/zinc/30/98/58/169309858.db2.gz GFDCBZZRXIQMDS-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM Nc1ncccc1OCC(=O)[O-] 40907159 169310004 /nfs/dbraw/zinc/31/00/04/169310004.db2.gz OYQIRHTUTCKRGY-UHFFFAOYSA-N -1 0 168.152 0.127 10 0 ACAERM Nc1[nH]cnc2c(C(=O)[O-])ncc1-2 82397994 169310087 /nfs/dbraw/zinc/31/00/87/169310087.db2.gz IELUYSLCWPYWCU-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM Nc1nn(CC(=O)[O-])c2ncccc12 35655690 169311153 /nfs/dbraw/zinc/31/11/53/169311153.db2.gz SZFJWURYDUIAJE-UHFFFAOYSA-N -1 0 192.178 0.098 10 0 ACAERM Nc1nn(-c2ccccc2)c(=O)[n-]1 39222775 169311279 /nfs/dbraw/zinc/31/12/79/169311279.db2.gz UEWQTRNYJJIPSF-UHFFFAOYSA-N -1 0 176.179 0.143 10 0 ACAERM Nc1occc1C(=O)[O-] 76191543 169311668 /nfs/dbraw/zinc/31/16/68/169311668.db2.gz BEVNSWARHYDKPN-UHFFFAOYSA-N -1 0 127.099 0.560 10 0 ACAERM Nc1onc(C(=O)[O-])c1-c1cc[nH]c1 82530661 169312095 /nfs/dbraw/zinc/31/20/95/169312095.db2.gz YHJMBFCDWIGWJW-UHFFFAOYSA-N -1 0 193.162 0.950 10 0 ACAERM Nc1onc(C(F)(F)F)c1C(=O)[O-] 39084260 169312171 /nfs/dbraw/zinc/31/21/71/169312171.db2.gz XGCQJZLUKQTZQP-UHFFFAOYSA-N -1 0 196.084 0.974 10 0 ACAERM Nc1sc(C(=O)[O-])c2ncncc12 82386820 169312249 /nfs/dbraw/zinc/31/22/49/169312249.db2.gz ACJZPCXKMMERIU-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM Nc1onc(C2CC2)c1C(=O)[O-] 82402256 169312404 /nfs/dbraw/zinc/31/24/04/169312404.db2.gz WJNPWZPAIWWEDR-UHFFFAOYSA-N -1 0 168.152 0.832 10 0 ACAERM Nn1cnc2cccc(C(=O)[O-])c21 75935079 169312745 /nfs/dbraw/zinc/31/27/45/169312745.db2.gz SVUXBBPZYDXSJH-UHFFFAOYSA-N -1 0 177.163 0.448 10 0 ACAERM Nn1c(=O)[nH]c2cccc(C(=O)[O-])c21 75946239 169313065 /nfs/dbraw/zinc/31/30/65/169313065.db2.gz GJDZUKWNDVLBGE-UHFFFAOYSA-N -1 0 193.162 0.154 10 0 ACAERM Nn1ncc2cccc(C(=O)[O-])c21 75937271 169313229 /nfs/dbraw/zinc/31/32/29/169313229.db2.gz ISCQXZILNHGBQB-UHFFFAOYSA-N -1 0 177.163 0.448 10 0 ACAERM Nn1c(=O)[nH]c2cc(C(=O)[O-])ccc21 75946237 169313365 /nfs/dbraw/zinc/31/33/65/169313365.db2.gz ZSWMDRMSDLWPAY-UHFFFAOYSA-N -1 0 193.162 0.154 10 0 ACAERM Nc1sccc1CC(=O)[O-] 107104911 169313444 /nfs/dbraw/zinc/31/34/44/169313444.db2.gz ICBCMJBGHLMYQQ-UHFFFAOYSA-N -1 0 157.194 0.957 10 0 ACAERM Nn1cnc2cc(C(=O)[O-])ccc21 75935077 169313452 /nfs/dbraw/zinc/31/34/52/169313452.db2.gz ANIWFCSJNCRKHN-UHFFFAOYSA-N -1 0 177.163 0.448 10 0 ACAERM Nn1c(CC(=O)[O-])nc2c1CCCC2 76121418 169313469 /nfs/dbraw/zinc/31/34/69/169313469.db2.gz BOGQLQRPICSBTQ-UHFFFAOYSA-N -1 0 195.222 0.103 10 0 ACAERM Nc1sccc1-c1n[nH]c(=O)[n-]1 104501660 169313482 /nfs/dbraw/zinc/31/34/82/169313482.db2.gz PWKTXZYRYYPUDZ-UHFFFAOYSA-N -1 0 182.208 0.409 10 0 ACAERM Nn1ncc2cc(C(=O)[O-])ccc21 75937267 169313502 /nfs/dbraw/zinc/31/35/02/169313502.db2.gz PJFGZRLLIBXTJO-UHFFFAOYSA-N -1 0 177.163 0.448 10 0 ACAERM O=C(NC1CC1)N[C@@H](C(=O)[O-])C1CC1 54504501 169325914 /nfs/dbraw/zinc/32/59/14/169325914.db2.gz GFHLBZPCSREDSV-SSDOTTSWSA-N -1 0 198.222 0.311 10 0 ACAERM O=C(NC1CC1)N[C@H](C(=O)[O-])C1CC1 54504499 169325930 /nfs/dbraw/zinc/32/59/30/169325930.db2.gz GFHLBZPCSREDSV-ZETCQYMHSA-N -1 0 198.222 0.311 10 0 ACAERM O=C([N-]C1(CO)CC1)C(F)(F)F 32136750 169326390 /nfs/dbraw/zinc/32/63/90/169326390.db2.gz MZYXZLMJMQYLLU-UHFFFAOYSA-N -1 0 183.129 0.190 10 0 ACAERM O=C(NCCO)c1ccccc1[S-] 19436984 169329437 /nfs/dbraw/zinc/32/94/37/169329437.db2.gz NDEXKSURVQZLLJ-UHFFFAOYSA-N -1 0 197.259 0.697 10 0 ACAERM O=C([N-]Cc1cn[nH]c1)C(F)(F)F 38007037 169329829 /nfs/dbraw/zinc/32/98/29/169329829.db2.gz YAATYXYBOVBAOA-UHFFFAOYSA-N -1 0 193.128 0.588 10 0 ACAERM O=C([O-])/C=C/Cn1ccccc1=O 51859051 169334028 /nfs/dbraw/zinc/33/40/28/169334028.db2.gz JWVLLBBCWUINNW-HWKANZROSA-N -1 0 179.175 0.489 10 0 ACAERM O=C([O-])/C=C/c1cc[n+]([O-])cc1 44201223 169334081 /nfs/dbraw/zinc/33/40/81/169334081.db2.gz DWTLQQXGBILQCZ-OWOJBTEDSA-N -1 0 165.148 0.418 10 0 ACAERM O=C([O-])C=Cc1c[nH]c(F)n1 4771525 169334130 /nfs/dbraw/zinc/33/41/30/169334130.db2.gz CEXJVOYUMZSGHY-OWOJBTEDSA-N -1 0 156.116 0.647 10 0 ACAERM O=C([O-])/C=C/C(=O)NCC1CCCC1 35720640 169334141 /nfs/dbraw/zinc/33/41/41/169334141.db2.gz NFECVKTVPKGGJL-AATRIKPKSA-N -1 0 197.234 0.934 10 0 ACAERM O=C([O-])/C=C/C(=O)NC1CCC1 52208434 169334201 /nfs/dbraw/zinc/33/42/01/169334201.db2.gz WJSUHZJILGDFHX-SNAWJCMRSA-N -1 0 169.180 0.296 10 0 ACAERM O=C([O-])/C=C/CN1C(=O)CCCC1=O 51859210 169334246 /nfs/dbraw/zinc/33/42/46/169334246.db2.gz BDCLUPKOVIAALD-GORDUTHDSA-N -1 0 197.190 0.166 10 0 ACAERM O=C([O-])C=C(F)c1c[nH]cn1 36437736 169334253 /nfs/dbraw/zinc/33/42/53/169334253.db2.gz RFMNRJRCGGJPIC-RJRFIUFISA-N -1 0 156.116 0.805 10 0 ACAERM O=C([O-])C=Cc1c[nH]ccc1=O 34213836 169334324 /nfs/dbraw/zinc/33/43/24/169334324.db2.gz UXVNFSGPIOTMEJ-OWOJBTEDSA-N -1 0 165.148 0.473 10 0 ACAERM O=C([O-])/C=C/c1cnsn1 75542404 169334330 /nfs/dbraw/zinc/33/43/30/169334330.db2.gz MILQNGSCWACXME-OWOJBTEDSA-N -1 0 156.166 0.636 10 0 ACAERM O=C([O-])/C=C/c1ccc(O)c(CO)c1 2504942 169334393 /nfs/dbraw/zinc/33/43/93/169334393.db2.gz WJIKUYQYRVHMNH-DUXPYHPUSA-N -1 0 194.186 0.982 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1ccncc1 3032819 169334400 /nfs/dbraw/zinc/33/44/00/169334400.db2.gz MFQUQFKJYZRIFA-OWOJBTEDSA-N -1 0 192.174 0.661 10 0 in-vitro ACAERM O=C([O-])/C=C/C(=O)NCC1CCC1 35720539 169334417 /nfs/dbraw/zinc/33/44/17/169334417.db2.gz XHSFOGOFAGISAT-SNAWJCMRSA-N -1 0 183.207 0.544 10 0 ACAERM O=C([O-])C=Cc1c[nH]c(=S)[nH]1 5955050 169334425 /nfs/dbraw/zinc/33/44/25/169334425.db2.gz ZBKFFCZXHBPGFK-OWOJBTEDSA-N -1 0 170.193 0.796 10 0 in-vitro ACAERM O=C([O-])/C=C/C[NH+]1CCC(CO)CC1 51859459 169334439 /nfs/dbraw/zinc/33/44/39/169334439.db2.gz JXAAZZCDLCHKHP-OWOJBTEDSA-N -1 0 199.250 0.332 10 0 ACAERM O=C([O-])/C=C/C[NH+]1CCSCC1 51859441 169334479 /nfs/dbraw/zinc/33/44/79/169334479.db2.gz DWPFAFXOPUIGTP-OWOJBTEDSA-N -1 0 187.264 0.676 10 0 ACAERM O=C([O-])/C=C/CSCCO 51858963 169334486 /nfs/dbraw/zinc/33/44/86/169334486.db2.gz RERDZLMYNCZMDO-OWOJBTEDSA-N -1 0 162.210 0.353 10 0 ACAERM O=C([O-])/C=C/CN1CCCCC1=O 51859166 169334491 /nfs/dbraw/zinc/33/44/91/169334491.db2.gz TXGBEIMGKNPHLU-HWKANZROSA-N -1 0 183.207 0.640 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1ccon1 61685276 169334492 /nfs/dbraw/zinc/33/44/92/169334492.db2.gz BITQOOJHFOORPT-OWOJBTEDSA-N -1 0 182.135 0.254 10 0 ACAERM O=C([O-])/C=C/C(=O)N1CCCC1 12572493 169334506 /nfs/dbraw/zinc/33/45/06/169334506.db2.gz PRWOFATVPNXQOZ-ONEGZZNKSA-N -1 0 169.180 0.250 10 0 ACAERM O=C([O-])/C=C/CSc1nc[nH]n1 51858876 169334507 /nfs/dbraw/zinc/33/45/07/169334507.db2.gz WBSWHEUVYKDVDG-OWOJBTEDSA-N -1 0 185.208 0.538 10 0 ACAERM O=C([O-])C=C(F)c1c[nH]cn1 38351285 169334539 /nfs/dbraw/zinc/33/45/39/169334539.db2.gz RFMNRJRCGGJPIC-DAFODLJHSA-N -1 0 156.116 0.805 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1cnoc1 61685302 169334551 /nfs/dbraw/zinc/33/45/51/169334551.db2.gz CJNJKUCZKRGCAK-OWOJBTEDSA-N -1 0 182.135 0.254 10 0 ACAERM O=C([O-])/C=C/Cn1ccc(=O)cc1 61627720 169334616 /nfs/dbraw/zinc/33/46/16/169334616.db2.gz SWUWKSQGYCDZLJ-OWOJBTEDSA-N -1 0 179.175 0.489 10 0 ACAERM O=C([O-])C=CCc1c[nH]cn1 83324781 169334638 /nfs/dbraw/zinc/33/46/38/169334638.db2.gz MXSQSIOULZCQTD-HNQUOIGGSA-N -1 0 152.153 0.593 10 0 ACAERM O=C([O-])/C=C/N1C=CC=CC1 85346356 169334660 /nfs/dbraw/zinc/33/46/60/169334660.db2.gz ZGEFYLWIYPTLGM-QPJJXVBHSA-N -1 0 151.165 0.970 10 0 ACAERM O=C([O-])/C=C/CCCCO 39258081 169334712 /nfs/dbraw/zinc/33/47/12/169334712.db2.gz DJIWUWVCLSPORR-HWKANZROSA-N -1 0 144.170 0.790 10 0 in-vitro ACAERM O=C([O-])/C=C/CN1CCSC1=O 51859238 169334742 /nfs/dbraw/zinc/33/47/42/169334742.db2.gz DDFRYXGQWAVGIH-OWOJBTEDSA-N -1 0 187.220 0.796 10 0 ACAERM O=C([O-])/C=C/CN1CCOC1=O 51859144 169334744 /nfs/dbraw/zinc/33/47/44/169334744.db2.gz BPCLIKPVBHLJCI-OWOJBTEDSA-N -1 0 171.152 0.079 10 0 ACAERM O=C([O-])/C=C/CN1CCCC1=O 51859046 169334756 /nfs/dbraw/zinc/33/47/56/169334756.db2.gz CGXSWKXHJFJKLO-DUXPYHPUSA-N -1 0 169.180 0.250 10 0 ACAERM O=C([O-])/C=C/C[NH+]1CCC(O)CC1 51859333 169334795 /nfs/dbraw/zinc/33/47/95/169334795.db2.gz VKQPFIYTYTWIKI-OWOJBTEDSA-N -1 0 185.223 0.084 10 0 ACAERM O=C([O-])/C=C/c1ccc[nH]c1=O 34346886 169334801 /nfs/dbraw/zinc/33/48/01/169334801.db2.gz WAPUTSSYFBSADY-ONEGZZNKSA-N -1 0 165.148 0.473 10 0 ACAERM O=C([O-])/C=C/CCCO 39279364 169334806 /nfs/dbraw/zinc/33/48/06/169334806.db2.gz IXRYCTVGILOOMO-DUXPYHPUSA-N -1 0 130.143 0.400 10 0 ACAERM O=C([O-])/C=C/C1=NCN=C1 29749374 169334810 /nfs/dbraw/zinc/33/48/10/169334810.db2.gz KATDTLAOVCHIJO-OWOJBTEDSA-N -1 0 138.126 0.110 10 0 ACAERM O=C([O-])/C=C/C(=O)NCC1CC1 100774 169334812 /nfs/dbraw/zinc/33/48/12/169334812.db2.gz MLUKRQYKYHTYSD-ONEGZZNKSA-N -1 0 169.180 0.153 10 0 ACAERM O=C([O-])/C=C/c1cccc[n+]1[O-] 6473469 169334828 /nfs/dbraw/zinc/33/48/28/169334828.db2.gz LIDAOZUOTSVHSE-SNAWJCMRSA-N -1 0 165.148 0.418 10 0 ACAERM O=C([O-])/C=C1\OC(=O)C=C1F 39088778 169335032 /nfs/dbraw/zinc/33/50/32/169335032.db2.gz FFFSTNSWQYFZRE-RQOWECAXSA-N -1 0 158.084 0.365 10 0 ACAERM O=C([O-])C=Cc1[nH]cnc1F 13526457 169335033 /nfs/dbraw/zinc/33/50/33/169335033.db2.gz NTYMBDQZWKOXAE-OWOJBTEDSA-N -1 0 156.116 0.647 10 0 ACAERM O=C([O-])/C=C\c1cncnc1 39053249 169335045 /nfs/dbraw/zinc/33/50/45/169335045.db2.gz XZAOEYWVIVLYAL-UPHRSURJSA-N -1 0 150.137 0.574 10 0 ACAERM O=C([O-])/C=C1/OC(=O)C=C1F 96327289 169335063 /nfs/dbraw/zinc/33/50/63/169335063.db2.gz FFFSTNSWQYFZRE-DUXPYHPUSA-N -1 0 158.084 0.365 10 0 ACAERM O=C([O-])/C=C1/CCCC(=O)N1 104832426 169335064 /nfs/dbraw/zinc/33/50/64/169335064.db2.gz GJYGIMVRHQTSDY-PLNGDYQASA-N -1 0 155.153 0.255 10 0 ACAERM O=C([O-])/C=C1\C=CC(=O)O1 902058 169335090 /nfs/dbraw/zinc/33/50/90/169335090.db2.gz AYFXPGXAZMFWNH-ONEGZZNKSA-N -1 0 140.094 0.068 10 0 in-man,metabolite ACAERM O=C([O-])/C=C\c1cnc2ncnn2c1 75579489 169335115 /nfs/dbraw/zinc/33/51/15/169335115.db2.gz VDTQXPYDGNAJLC-UPHRSURJSA-N -1 0 190.162 0.222 10 0 ACAERM O=C([O-])/C=C1\C=C(Cl)C(=O)O1 100029290 169335118 /nfs/dbraw/zinc/33/51/18/169335118.db2.gz ADSGHWJRPOXXTD-NSCUHMNNSA-N -1 0 174.539 0.634 10 0 in-man,metabolite ACAERM O=C([O-])CC=S 142307456 169335126 /nfs/dbraw/zinc/33/51/26/169335126.db2.gz LINSLUIHIHAFNA-UPHRSURJSA-N -1 0 104.130 0.515 10 0 ACAERM O=C([O-])/C=C\c1ccc(CO)o1 45021793 169335137 /nfs/dbraw/zinc/33/51/37/169335137.db2.gz FAWJSEHMOMAQHG-ARJAWSKDSA-N -1 0 168.148 0.870 10 0 ACAERM O=C([O-])C=C1CSCCN1 105722627 169335143 /nfs/dbraw/zinc/33/51/43/169335143.db2.gz KROJVBWBDVDJMN-HYXAFXHYSA-N -1 0 159.210 0.291 10 0 ACAERM O=C([O-])/C=C/n1nnc2ccccc21 5519967 169335183 /nfs/dbraw/zinc/33/51/83/169335183.db2.gz YRFKQDMGQKHHCZ-AATRIKPKSA-N -1 0 189.174 0.987 10 0 ACAERM O=C([O-])C=Cc1[nH]cnc1F 13526453 169335193 /nfs/dbraw/zinc/33/51/93/169335193.db2.gz NTYMBDQZWKOXAE-UPHRSURJSA-N -1 0 156.116 0.647 10 0 ACAERM O=C([O-])/C=C\c1cncc(O)c1 95634787 169335213 /nfs/dbraw/zinc/33/52/13/169335213.db2.gz IENCUXURMYOKEK-UPHRSURJSA-N -1 0 165.148 0.885 10 0 ACAERM O=C([O-])/C=C/n1ccnc1 39078446 169335232 /nfs/dbraw/zinc/33/52/32/169335232.db2.gz ABPNGTQNTVBRTP-HNQUOIGGSA-N -1 0 138.126 0.438 10 0 ACAERM O=C([O-])C=Cc1c[nH]c(F)n1 17025190 169335255 /nfs/dbraw/zinc/33/52/55/169335255.db2.gz CEXJVOYUMZSGHY-UPHRSURJSA-N -1 0 156.116 0.647 10 0 ACAERM O=C([O-])/C=C1/C=C(F)C(=O)O1 39088779 169335257 /nfs/dbraw/zinc/33/52/57/169335257.db2.gz QSHVAYCRONKYBK-IHWYPQMZSA-N -1 0 158.084 0.365 10 0 ACAERM O=C([O-])/C=C1/C=CC(=O)O1 13533446 169335280 /nfs/dbraw/zinc/33/52/80/169335280.db2.gz AYFXPGXAZMFWNH-ARJAWSKDSA-N -1 0 140.094 0.068 10 0 in-man,metabolite ACAERM O=C([O-])/C=C1\C=C(F)C(=O)O1 255997744 169335343 /nfs/dbraw/zinc/33/53/43/169335343.db2.gz QSHVAYCRONKYBK-NSCUHMNNSA-N -1 0 158.084 0.365 10 0 ACAERM O=C([O-])/C=C\c1cn[nH]c1 45021816 169335429 /nfs/dbraw/zinc/33/54/29/169335429.db2.gz WDHPQYQBAOMCNI-UPHRSURJSA-N -1 0 138.126 0.508 10 0 ACAERM O=C([O-])/C=C1/C=C(Cl)C(=O)O1 13523603 169335432 /nfs/dbraw/zinc/33/54/32/169335432.db2.gz ADSGHWJRPOXXTD-IHWYPQMZSA-N -1 0 174.539 0.634 10 0 in-vitro ACAERM O=C([O-])C1=CCC=CN1 3651441 169335464 /nfs/dbraw/zinc/33/54/64/169335464.db2.gz CUNSUQKHHZVKMU-UHFFFAOYSA-N -1 0 125.127 0.462 10 0 ACAERM O=C([O-])C1=NC=CCC1 31538107 169335479 /nfs/dbraw/zinc/33/54/79/169335479.db2.gz FIZUQXLGABRGSR-UHFFFAOYSA-N -1 0 125.127 0.820 10 0 ACAERM O=C([O-])C1=CS[C@@H]2CC(=O)N12 27520638 169335495 /nfs/dbraw/zinc/33/54/95/169335495.db2.gz DUNKKIRUWZSMPT-RXMQYKEDSA-N -1 0 171.177 0.218 10 0 ACAERM O=C([O-])C1=CCCc2nccnc21 39270372 169335537 /nfs/dbraw/zinc/33/55/37/169335537.db2.gz FVOAKLZRTMQDKI-UHFFFAOYSA-N -1 0 176.175 0.891 10 0 ACAERM O=C([O-])C1=CC[C@@H](C(F)(F)F)NC1 82386892 169335541 /nfs/dbraw/zinc/33/55/41/169335541.db2.gz ZYPLAHLJRDJMNX-YFKPBYRVSA-N -1 0 195.140 0.922 10 0 ACAERM O=C([O-])C1=NCCCSC1 39066875 169335554 /nfs/dbraw/zinc/33/55/54/169335554.db2.gz CRUOSAMZZKGMRW-UHFFFAOYSA-N -1 0 159.210 0.649 10 0 ACAERM O=C([O-])C1=NCCCC1 26377691 169335576 /nfs/dbraw/zinc/33/55/76/169335576.db2.gz GEJXSVNGWOSZPC-UHFFFAOYSA-N -1 0 127.143 0.696 10 0 endogenous,in-man ACAERM O=C([O-])C1=NCCC1 26379237 169335589 /nfs/dbraw/zinc/33/55/89/169335589.db2.gz RHTAIKJZSXNELN-UHFFFAOYSA-N -1 0 113.116 0.306 10 0 endogenous,in-man ACAERM O=C([O-])C1=CSc2ncncc2N1 105603371 169335607 /nfs/dbraw/zinc/33/56/07/169335607.db2.gz RSIPRJNKVRYXFX-UHFFFAOYSA-N -1 0 195.203 0.920 10 0 ACAERM O=C([O-])C1=CC[C@H](C(F)(F)F)NC1 82386893 169335622 /nfs/dbraw/zinc/33/56/22/169335622.db2.gz ZYPLAHLJRDJMNX-RXMQYKEDSA-N -1 0 195.140 0.922 10 0 ACAERM O=C([O-])C1C(=O)C(=O)N2CCCC[C@H]12 75599635 169335669 /nfs/dbraw/zinc/33/56/69/169335669.db2.gz NDIFMVQQGQDNGC-RXMQYKEDSA-N -1 0 197.190 0.278 10 0 ACAERM O=C([O-])C1=C(CO)N=NSC1 95931984 169335676 /nfs/dbraw/zinc/33/56/76/169335676.db2.gz NLIYXLKMRCTZPO-UHFFFAOYSA-N -1 0 174.181 0.431 10 0 ACAERM O=C([O-])C12COP(=O)(OC1)OC2 169480009 169335682 /nfs/dbraw/zinc/33/56/82/169335682.db2.gz LRCNNSSGYIOSAF-UHFFFAOYSA-N -1 0 194.079 0.243 10 0 ACAERM O=C([O-])C1=C[C@H](O)CC1 35784023 169335697 /nfs/dbraw/zinc/33/56/97/169335697.db2.gz VKJGQKRRULDFCI-RXMQYKEDSA-N -1 0 128.127 0.152 10 0 ACAERM O=C([O-])C1=C(CO)CCC1 39117924 169335713 /nfs/dbraw/zinc/33/57/13/169335713.db2.gz JUELEAHMILIFAH-UHFFFAOYSA-N -1 0 142.154 0.544 10 0 ACAERM O=C([O-])C1=Cc2cccn2CN1 101651237 169335757 /nfs/dbraw/zinc/33/57/57/169335757.db2.gz HTMSSXKUEKWRKZ-UHFFFAOYSA-N -1 0 164.164 0.474 10 0 ACAERM O=C([O-])C1=CC[C@H]2CC(=O)[C@H]12 34067778 169335778 /nfs/dbraw/zinc/33/57/78/169335778.db2.gz VZCYBXLUHGMAJA-FFWSUHOLSA-N -1 0 152.149 0.606 10 0 ACAERM O=C([O-])C1=CCN=C1 95774845 169335793 /nfs/dbraw/zinc/33/57/93/169335793.db2.gz KBQUYJROARICIY-UHFFFAOYSA-N -1 0 111.100 0.082 10 0 ACAERM O=C([O-])C1=CC[C@@H](O)CC1 39117861 169335800 /nfs/dbraw/zinc/33/58/00/169335800.db2.gz PZMSECKZCOOKBY-ZCFIWIBFSA-N -1 0 142.154 0.542 10 0 ACAERM O=C([O-])C1=CCC[C@@H]2CC(=O)N12 39058631 169335848 /nfs/dbraw/zinc/33/58/48/169335848.db2.gz LTLIRPGDTCHTBC-RXMQYKEDSA-N -1 0 167.164 0.350 10 0 ACAERM O=C([O-])C1=CC[C@@H]2CC(=O)[C@@H]12 34067781 169335887 /nfs/dbraw/zinc/33/58/87/169335887.db2.gz VZCYBXLUHGMAJA-CLZZGJSISA-N -1 0 152.149 0.606 10 0 ACAERM O=C([O-])C1=CC=CN2NCC=C12 211930161 169335895 /nfs/dbraw/zinc/33/58/95/169335895.db2.gz KANOZVITCGWTOG-UHFFFAOYSA-N -1 0 164.164 0.229 10 0 ACAERM O=C([O-])C1=C(C(F)(F)F)OCCO1 34450630 169335922 /nfs/dbraw/zinc/33/59/22/169335922.db2.gz PNYSXJBWUVGNQW-UHFFFAOYSA-N -1 0 198.096 0.892 10 0 ACAERM O=C([O-])C1=CC[C@H]2CC(=O)[C@@H]12 34067779 169335925 /nfs/dbraw/zinc/33/59/25/169335925.db2.gz VZCYBXLUHGMAJA-MHTLYPKNSA-N -1 0 152.149 0.606 10 0 ACAERM O=C([O-])C1C(=O)C(=O)N2CCCC[C@@H]12 75599634 169335938 /nfs/dbraw/zinc/33/59/38/169335938.db2.gz NDIFMVQQGQDNGC-YFKPBYRVSA-N -1 0 197.190 0.278 10 0 ACAERM O=C([O-])C1=NCC=CC1 5839321 169335967 /nfs/dbraw/zinc/33/59/67/169335967.db2.gz CVLMZNBERGBSHQ-UHFFFAOYSA-N -1 0 125.127 0.472 10 0 ACAERM O=C([O-])C1=C[C@@H](O)CC1 35854829 169335979 /nfs/dbraw/zinc/33/59/79/169335979.db2.gz VKJGQKRRULDFCI-YFKPBYRVSA-N -1 0 128.127 0.152 10 0 ACAERM O=C([O-])C1=CC[C@H]2C=C[C@@H]1O2 39066182 169335996 /nfs/dbraw/zinc/33/59/96/169335996.db2.gz SRWCDOVXJFEUNO-FSPLSTOPSA-N -1 0 152.149 0.725 10 0 ACAERM O=C([O-])C1=CS[C@H]2CCN12 100321612 169336029 /nfs/dbraw/zinc/33/60/29/169336029.db2.gz IWYXYMFQSVAJLW-YFKPBYRVSA-N -1 0 157.194 0.691 10 0 ACAERM O=C([O-])C1=CSC2=NCCCN12 103834611 169336054 /nfs/dbraw/zinc/33/60/54/169336054.db2.gz DRYOUELZGPFMHL-UHFFFAOYSA-N -1 0 184.220 0.721 10 0 ACAERM O=C([O-])C1=CS[C@H]2CC(=O)N12 27520640 169336062 /nfs/dbraw/zinc/33/60/62/169336062.db2.gz DUNKKIRUWZSMPT-YFKPBYRVSA-N -1 0 171.177 0.218 10 0 ACAERM O=C([O-])C1=CSC[C@@H]2CC(=O)N12 82004787 169336076 /nfs/dbraw/zinc/33/60/76/169336076.db2.gz JVZDVAAIYWUFTG-BYPYZUCNSA-N -1 0 185.204 0.260 10 0 ACAERM O=C([O-])C1=CC=CC1 2046371 169336124 /nfs/dbraw/zinc/33/61/24/169336124.db2.gz KRHOUGAQUGCCJI-UHFFFAOYSA-N -1 0 110.112 0.957 10 0 ACAERM O=C([O-])C1=CS[C@@H]2CCN12 100321614 169336174 /nfs/dbraw/zinc/33/61/74/169336174.db2.gz IWYXYMFQSVAJLW-RXMQYKEDSA-N -1 0 157.194 0.691 10 0 ACAERM O=C([O-])C1=CC[C@H](O)CC1 39117860 169336175 /nfs/dbraw/zinc/33/61/75/169336175.db2.gz PZMSECKZCOOKBY-LURJTMIESA-N -1 0 142.154 0.542 10 0 ACAERM O=C([O-])C1=CC[C@@H]2CC(=O)[C@H]12 34067780 169336180 /nfs/dbraw/zinc/33/61/80/169336180.db2.gz VZCYBXLUHGMAJA-FBCQKBJTSA-N -1 0 152.149 0.606 10 0 ACAERM O=C([O-])C1=CCS[C@@H]2CC(=O)N12 59144092 169336212 /nfs/dbraw/zinc/33/62/12/169336212.db2.gz IKWLIQXIPRUIDU-ZCFIWIBFSA-N -1 0 185.204 0.260 10 0 ACAERM O=C([O-])C1=CCS[C@H]2CC(=O)N12 59144088 169336224 /nfs/dbraw/zinc/33/62/24/169336224.db2.gz IKWLIQXIPRUIDU-LURJTMIESA-N -1 0 185.204 0.260 10 0 ACAERM O=C([O-])C1=NNC[C@@H]1c1cccnc1 3953334 169336308 /nfs/dbraw/zinc/33/63/08/169336308.db2.gz LHHGRNMPFHPCRV-SSDOTTSWSA-N -1 0 191.190 0.209 10 0 ACAERM O=C([O-])C1CCC(n2cnnn2)CC1 82655782 169336345 /nfs/dbraw/zinc/33/63/45/169336345.db2.gz JADYPGOTUNFVQV-UHFFFAOYSA-N -1 0 196.210 0.489 10 0 ACAERM O=C([O-])C1CN(Cc2cncs2)C1 95078095 169336410 /nfs/dbraw/zinc/33/64/10/169336410.db2.gz NGOCKLXOSVLFJF-UHFFFAOYSA-N -1 0 198.247 0.660 10 0 ACAERM O=C([O-])C1C[C@H]2C=C[C@@H](C1)O2 39066370 169336440 /nfs/dbraw/zinc/33/64/40/169336440.db2.gz UYNZFQSDFVNJGQ-DGUCWDHESA-N -1 0 154.165 0.805 10 0 ACAERM O=C([O-])C1C(=O)CCCC1=O 105581693 169336519 /nfs/dbraw/zinc/33/65/19/169336519.db2.gz LDUQUHXCYGDUFJ-UHFFFAOYSA-N -1 0 156.137 0.009 10 0 ACAERM O=C([O-])C1=NNC[C@H]1c1cccnc1 3953333 169336555 /nfs/dbraw/zinc/33/65/55/169336555.db2.gz LHHGRNMPFHPCRV-ZETCQYMHSA-N -1 0 191.190 0.209 10 0 ACAERM O=C([O-])C1CC2(C1)OCCCO2 39325957 169336567 /nfs/dbraw/zinc/33/65/67/169336567.db2.gz KLKVUGXNFPPPAW-UHFFFAOYSA-N -1 0 172.180 0.614 10 0 ACAERM O=C([O-])C1C=C1 58541040 169336581 /nfs/dbraw/zinc/33/65/81/169336581.db2.gz DBWAQSJZNKRLLE-UHFFFAOYSA-N -1 0 84.074 0.257 10 0 ACAERM O=C([O-])C1Cc2nc[nH]c2C1 82407866 169336592 /nfs/dbraw/zinc/33/65/92/169336592.db2.gz ZHLDSSGGFYKAMG-UHFFFAOYSA-N -1 0 152.153 0.209 10 0 ACAERM O=C([O-])C1CC2(C1)OCCS2 39325952 169336604 /nfs/dbraw/zinc/33/66/04/169336604.db2.gz XWXDGLNIUYXIEI-UHFFFAOYSA-N -1 0 174.221 0.941 10 0 ACAERM O=C([O-])C1C(F)(F)C1(F)F 39066753 169336666 /nfs/dbraw/zinc/33/66/66/169336666.db2.gz CCRMJOTYAGVHHT-UHFFFAOYSA-N -1 0 158.050 0.971 10 0 ACAERM O=C([O-])C1=NN2C(=O)CC[C@H]2CC1 75575866 169336708 /nfs/dbraw/zinc/33/67/08/169336708.db2.gz SEWRGRRJOGGOFX-RXMQYKEDSA-N -1 0 182.179 0.212 10 0 ACAERM O=C([O-])C1=NN2C(=O)CC[C@@H]2CC1 75575865 169336719 /nfs/dbraw/zinc/33/67/19/169336719.db2.gz SEWRGRRJOGGOFX-YFKPBYRVSA-N -1 0 182.179 0.212 10 0 ACAERM O=C([O-])C1=NCCSC1 902065 169336808 /nfs/dbraw/zinc/33/68/08/169336808.db2.gz HRXJCQXGAHSUJC-UHFFFAOYSA-N -1 0 145.183 0.259 10 0 in-vitro ACAERM O=C([O-])C1=NCCS1 31425057 169336914 /nfs/dbraw/zinc/33/69/14/169336914.db2.gz RFKAGFYMWORAGT-UHFFFAOYSA-N -1 0 131.156 0.216 10 0 ACAERM O=C([O-])C1CCN(c2cn[nH]c2)CC1 83254178 169336925 /nfs/dbraw/zinc/33/69/25/169336925.db2.gz GPFICIZWAWYDCZ-UHFFFAOYSA-N -1 0 195.222 0.711 10 0 ACAERM O=C([O-])C1=NCSC1 5413082 169336942 /nfs/dbraw/zinc/33/69/42/169336942.db2.gz IREQLINHYFEKMU-UHFFFAOYSA-N -1 0 131.156 0.216 10 0 ACAERM O=C([O-])C1CN(c2ncccc2O)C1 95078039 169337019 /nfs/dbraw/zinc/33/70/19/169337019.db2.gz FRKHSRZADSQARN-UHFFFAOYSA-N -1 0 194.190 0.308 10 0 ACAERM O=C([O-])CCCN1CCC(=O)CC1 11864586 169337052 /nfs/dbraw/zinc/33/70/52/169337052.db2.gz DMKUYGNSHNDSHQ-UHFFFAOYSA-N -1 0 185.223 0.516 10 0 ACAERM O=C([O-])CCCN1C(=O)CCCC1=O 19942683 169337177 /nfs/dbraw/zinc/33/71/77/169337177.db2.gz JOCXFDWLLOSRDJ-UHFFFAOYSA-N -1 0 199.206 0.390 10 0 ACAERM O=C([O-])CCCC1OCCO1 1619052 169337213 /nfs/dbraw/zinc/33/72/13/169337213.db2.gz HWDQPRIRTNVIAL-UHFFFAOYSA-N -1 0 160.169 0.614 10 0 ACAERM O=C([O-])CCCCc1nc[nH]n1 42041136 169337273 /nfs/dbraw/zinc/33/72/73/169337273.db2.gz SHHMZGODDGYBRU-UHFFFAOYSA-N -1 0 169.184 0.602 10 0 ACAERM O=C([O-])CCCCO[N+](=O)[O-] 21994817 169337290 /nfs/dbraw/zinc/33/72/90/169337290.db2.gz MLVOHHYLVXZIBW-UHFFFAOYSA-N -1 0 163.129 0.450 10 0 ACAERM O=C([O-])CCC/C=C/CO 38362865 169337331 /nfs/dbraw/zinc/33/73/31/169337331.db2.gz ALOHNDIZHJDJFZ-DUXPYHPUSA-N -1 0 144.170 0.790 10 0 ACAERM O=C([O-])CCCNc1ccncn1 40862613 169337369 /nfs/dbraw/zinc/33/73/69/169337369.db2.gz MDIGIUPOUXTHIK-UHFFFAOYSA-N -1 0 181.195 0.753 10 0 ACAERM O=C([O-])CCC[C@@H]1CO1 34448149 169337370 /nfs/dbraw/zinc/33/73/70/169337370.db2.gz ZRRIBVBIRXIHHN-RXMQYKEDSA-N -1 0 130.143 0.640 10 0 ACAERM O=C([O-])CCC[C@H]1CCC(=O)N1 27553775 169337376 /nfs/dbraw/zinc/33/73/76/169337376.db2.gz GPANNGWSSZJFPV-LURJTMIESA-N -1 0 171.196 0.520 10 0 ACAERM O=C([O-])CCCN1CCCOC1=O 41054576 169337384 /nfs/dbraw/zinc/33/73/84/169337384.db2.gz KBFBONFDZBAHRZ-UHFFFAOYSA-N -1 0 187.195 0.694 10 0 ACAERM O=C([O-])CCCc1c[nH]cn1 71316132 169337404 /nfs/dbraw/zinc/33/74/04/169337404.db2.gz WYMOPTUEZWGCKJ-UHFFFAOYSA-N -1 0 154.169 0.817 10 0 ACAERM O=C([O-])CCCC(=O)n1ccnc1 49474692 169337477 /nfs/dbraw/zinc/33/74/77/169337477.db2.gz KZYGKKSCJVNBEJ-UHFFFAOYSA-N -1 0 182.179 0.778 10 0 ACAERM O=C([O-])CCCc1cc[nH]n1 74342982 169337501 /nfs/dbraw/zinc/33/75/01/169337501.db2.gz WZVFKHOQVCNASF-UHFFFAOYSA-N -1 0 154.169 0.817 10 0 ACAERM O=C([O-])CCCN1CCCNC1=O 43323377 169337587 /nfs/dbraw/zinc/33/75/87/169337587.db2.gz LAZHLISHFJASRF-UHFFFAOYSA-N -1 0 186.211 0.267 10 0 ACAERM O=C([O-])CCC[C@@H]1CCC(=O)N1 27553772 169337643 /nfs/dbraw/zinc/33/76/43/169337643.db2.gz GPANNGWSSZJFPV-ZCFIWIBFSA-N -1 0 171.196 0.520 10 0 ACAERM O=C([O-])CCC1=CCOC1=O 3769 169337725 /nfs/dbraw/zinc/33/77/25/169337725.db2.gz KCUAENDTKWKODS-UHFFFAOYSA-N -1 0 156.137 0.334 10 0 in-vitro ACAERM O=C([O-])CCCCN1CCC(=O)CC1 41671638 169337776 /nfs/dbraw/zinc/33/77/76/169337776.db2.gz QCYUPRSUOPXTGA-UHFFFAOYSA-N -1 0 199.250 0.906 10 0 ACAERM O=C([O-])CCCO[N+](=O)[O-] 33975166 169337882 /nfs/dbraw/zinc/33/78/82/169337882.db2.gz ZETOHPSSBWBMED-UHFFFAOYSA-N -1 0 149.102 0.060 10 0 ACAERM O=C([O-])CCC1=NC=NC1 13540062 169337885 /nfs/dbraw/zinc/33/78/85/169337885.db2.gz GQLOPOWTIDWTNR-UHFFFAOYSA-N -1 0 140.142 0.334 10 0 ACAERM O=C([O-])CCCCCO[N+](=O)[O-] 42966876 169337920 /nfs/dbraw/zinc/33/79/20/169337920.db2.gz CBSFPBTYVIYRQZ-UHFFFAOYSA-N -1 0 177.156 0.840 10 0 ACAERM O=C([O-])CCCCCNO 38415787 169337929 /nfs/dbraw/zinc/33/79/29/169337929.db2.gz VIWLVGCOYOWRKS-UHFFFAOYSA-N -1 0 147.174 0.610 10 0 ACAERM O=C([O-])CCCn1cccnc1=O 19277322 169337935 /nfs/dbraw/zinc/33/79/35/169337935.db2.gz IDWJYNAJDJHDME-UHFFFAOYSA-N -1 0 182.179 0.108 10 0 ACAERM O=C([O-])CCN1CCn2ccnc2C1 62253733 169337949 /nfs/dbraw/zinc/33/79/49/169337949.db2.gz NGIHYZHJDPCCAM-UHFFFAOYSA-N -1 0 195.222 0.173 10 0 ACAERM O=C([O-])CCNC(=O)Nc1cn[nH]c1 40577428 169338004 /nfs/dbraw/zinc/33/80/04/169338004.db2.gz BVPSBDGPKNCDGD-UHFFFAOYSA-N -1 0 198.182 0.006 10 0 ACAERM O=C([O-])CCCn1cnnc1 2598100 169338064 /nfs/dbraw/zinc/33/80/64/169338064.db2.gz NCISHLXRWRLOFF-UHFFFAOYSA-N -1 0 155.157 0.143 10 0 ACAERM O=C([O-])CCS(=O)(=O)C(F)F 35220440 169338093 /nfs/dbraw/zinc/33/80/93/169338093.db2.gz NVADVXYLYFJQFA-UHFFFAOYSA-N -1 0 188.151 0.099 10 0 ACAERM O=C([O-])CCCc1nnco1 32005775 169338153 /nfs/dbraw/zinc/33/81/53/169338153.db2.gz ZCSWOTPSQNPZSP-UHFFFAOYSA-N -1 0 156.141 0.477 10 0 ACAERM O=C([O-])CCNc1cccc[n+]1[O-] 77254058 169338228 /nfs/dbraw/zinc/33/82/28/169338228.db2.gz STQXPVGTBIIMNO-UHFFFAOYSA-N -1 0 182.179 0.207 10 0 ACAERM O=C([O-])CCSc1nnco1 26548385 169338249 /nfs/dbraw/zinc/33/82/49/169338249.db2.gz GZXVBBALAYEYDJ-UHFFFAOYSA-N -1 0 174.181 0.636 10 0 ACAERM O=C([O-])CCN1CCSCC1=O 108340484 169338330 /nfs/dbraw/zinc/33/83/30/169338330.db2.gz MEYWYFPVCUHMBV-UHFFFAOYSA-N -1 0 189.236 0.037 10 0 ACAERM O=C([O-])CCN1C(=O)CCCCC1=O 35323257 169338357 /nfs/dbraw/zinc/33/83/57/169338357.db2.gz ZLCMEJQPQXGXKT-UHFFFAOYSA-N -1 0 199.206 0.390 10 0 ACAERM O=C([O-])CCN1CCCOC1=O 41054566 169338372 /nfs/dbraw/zinc/33/83/72/169338372.db2.gz MPKYDYURXMRGMY-UHFFFAOYSA-N -1 0 173.168 0.303 10 0 ACAERM O=C([O-])CCSCCOCCO 40228548 169338397 /nfs/dbraw/zinc/33/83/97/169338397.db2.gz WHTDGHIJIBOWQS-UHFFFAOYSA-N -1 0 194.252 0.203 10 0 ACAERM O=C([O-])CCNCC(F)F 37756323 169338519 /nfs/dbraw/zinc/33/85/19/169338519.db2.gz TWJZFTMIOMEZKI-UHFFFAOYSA-N -1 0 153.128 0.316 10 0 ACAERM O=C([O-])CCOCC1CCOCC1 52145122 169338545 /nfs/dbraw/zinc/33/85/45/169338545.db2.gz KNLGPMACAWEPBT-UHFFFAOYSA-N -1 0 188.223 0.904 10 0 ACAERM O=C([O-])CCCn1ccc(=O)cc1 33509350 169338594 /nfs/dbraw/zinc/33/85/94/169338594.db2.gz DWVRDGACOVNXIK-UHFFFAOYSA-N -1 0 181.191 0.713 10 0 ACAERM O=C([O-])CCCn1nnnc1C1CC1 62469111 169338595 /nfs/dbraw/zinc/33/85/95/169338595.db2.gz MITGRGQCVKAOIS-UHFFFAOYSA-N -1 0 196.210 0.415 10 0 ACAERM O=C([O-])CCNc1ccncn1 41043502 169338624 /nfs/dbraw/zinc/33/86/24/169338624.db2.gz XJOPQHYPCSYJIU-UHFFFAOYSA-N -1 0 167.168 0.363 10 0 ACAERM O=C([O-])CCCC1N=NC(=S)N1 82151538 169338659 /nfs/dbraw/zinc/33/86/59/169338659.db2.gz KMUWSSKDZIHDJZ-UHFFFAOYSA-N -1 0 187.224 0.501 10 0 ACAERM O=C([O-])CCCc1ncc[nH]1 71295015 169338668 /nfs/dbraw/zinc/33/86/68/169338668.db2.gz AUMHFGPVVAUJHB-UHFFFAOYSA-N -1 0 154.169 0.817 10 0 ACAERM O=C([O-])CCCc1nnc2n1CCC2 61448371 169338692 /nfs/dbraw/zinc/33/86/92/169338692.db2.gz FZDJMUPDVOEWFJ-UHFFFAOYSA-N -1 0 195.222 0.632 10 0 ACAERM O=C([O-])CCCc1ncon1 82406478 169338705 /nfs/dbraw/zinc/33/87/05/169338705.db2.gz LHJIYJOMYQSLNV-UHFFFAOYSA-N -1 0 156.141 0.477 10 0 ACAERM O=C([O-])CCNc1cccnc1 60008588 169338717 /nfs/dbraw/zinc/33/87/17/169338717.db2.gz IBBBLKIZZWDGRU-UHFFFAOYSA-N -1 0 166.180 0.968 10 0 ACAERM O=C([O-])CCSCc1ncon1 20253655 169338844 /nfs/dbraw/zinc/33/88/44/169338844.db2.gz RPFYLRIEYVIBKW-UHFFFAOYSA-N -1 0 188.208 0.778 10 0 ACAERM O=C([O-])CCOCCF 1847533 169338858 /nfs/dbraw/zinc/33/88/58/169338858.db2.gz ANFKGTWWEJMCHJ-UHFFFAOYSA-N -1 0 136.122 0.447 10 0 ACAERM O=C([O-])CC[S@](=O)C(F)F 37922078 169338901 /nfs/dbraw/zinc/33/89/01/169338901.db2.gz JTEHQZJAEOADFM-SNVBAGLBSA-N -1 0 172.152 0.432 10 0 ACAERM O=C([O-])CC[C@@H]1CC(=O)CCC1=O 75576408 169338911 /nfs/dbraw/zinc/33/89/11/169338911.db2.gz LYRDTOBOTATOIF-ZCFIWIBFSA-N -1 0 184.191 0.790 10 0 ACAERM O=C([O-])CC[C@@H]1C=CCS1(=O)=O 75579687 169338934 /nfs/dbraw/zinc/33/89/34/169338934.db2.gz NWQCOQHYNUOQDY-LURJTMIESA-N -1 0 190.220 0.204 10 0 ACAERM O=C([O-])CC[C@H]1CCOCC1=O 82403938 169338937 /nfs/dbraw/zinc/33/89/37/169338937.db2.gz UHQNJAZBMGSXGW-LURJTMIESA-N -1 0 172.180 0.457 10 0 ACAERM O=C([O-])CC[C@H]1CC1=O 76571988 169338979 /nfs/dbraw/zinc/33/89/79/169338979.db2.gz KLRXDVDMIZBSPK-BYPYZUCNSA-N -1 0 128.127 0.440 10 0 ACAERM O=C([O-])CC[C@H]1SCCC1=O 76600371 169338981 /nfs/dbraw/zinc/33/89/81/169338981.db2.gz XDTCATNECFCHAH-ZCFIWIBFSA-N -1 0 174.221 0.926 10 0 ACAERM O=C([O-])CCc1cccc(O)c1CO 40379006 169339067 /nfs/dbraw/zinc/33/90/67/169339067.db2.gz IZFIFPWUMYOFTJ-UHFFFAOYSA-N -1 0 196.202 0.902 10 0 ACAERM O=C([O-])CC[C@H]1C(=O)C2CC[NH+]1CC2 1639301 169339088 /nfs/dbraw/zinc/33/90/88/169339088.db2.gz JMELQOORLUXDCU-QMMMGPOBSA-N -1 0 197.234 0.515 10 0 ACAERM O=C([O-])CC[C@H]1CC(=O)CCC1=O 75576409 169339173 /nfs/dbraw/zinc/33/91/73/169339173.db2.gz LYRDTOBOTATOIF-LURJTMIESA-N -1 0 184.191 0.790 10 0 ACAERM O=C([O-])CCc1cc2n(n1)CCCO2 83281046 169339221 /nfs/dbraw/zinc/33/92/21/169339221.db2.gz HMOMELSLFJOJJP-UHFFFAOYSA-N -1 0 196.206 0.683 10 0 ACAERM O=C([O-])CC[C@@H]1OCC[C@H]1O 76593622 169339256 /nfs/dbraw/zinc/33/92/56/169339256.db2.gz QPBVIGDYXIQMOT-RITPCOANSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])CC[C@@H]1CCCCC(=O)N1 27554117 169339263 /nfs/dbraw/zinc/33/92/63/169339263.db2.gz BNXQQFCZQZMXJN-ZETCQYMHSA-N -1 0 185.223 0.910 10 0 ACAERM O=C([O-])CC[C@H]1OCC[C@H]1O 76593619 169339279 /nfs/dbraw/zinc/33/92/79/169339279.db2.gz QPBVIGDYXIQMOT-PHDIDXHHSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])CC[C@H]1COCCC1=O 82400247 169339298 /nfs/dbraw/zinc/33/92/98/169339298.db2.gz AOMFPMWYEIBERL-LURJTMIESA-N -1 0 172.180 0.457 10 0 ACAERM O=C([O-])CCc1ccc[nH]c1=O 82662642 169339300 /nfs/dbraw/zinc/33/93/00/169339300.db2.gz KZPWBZCURGFAPY-UHFFFAOYSA-N -1 0 167.164 0.392 10 0 ACAERM O=C([O-])CC[C@@H]1CCOCC1=O 82400249 169339326 /nfs/dbraw/zinc/33/93/26/169339326.db2.gz UHQNJAZBMGSXGW-ZCFIWIBFSA-N -1 0 172.180 0.457 10 0 ACAERM O=C([O-])CC[C@H]1OCC[C@@H]1O 76593625 169339339 /nfs/dbraw/zinc/33/93/39/169339339.db2.gz QPBVIGDYXIQMOT-NTSWFWBYSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])CCc1ccc2n[nH]nc2c1 82889037 169339340 /nfs/dbraw/zinc/33/93/40/169339340.db2.gz RGSUXWQCYXOJRG-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM O=C([O-])CC[C@H]1C=CCS1(=O)=O 75579686 169339370 /nfs/dbraw/zinc/33/93/70/169339370.db2.gz NWQCOQHYNUOQDY-ZCFIWIBFSA-N -1 0 190.220 0.204 10 0 ACAERM O=C([O-])CC[C@@H]1SCCC1=O 76600374 169339380 /nfs/dbraw/zinc/33/93/80/169339380.db2.gz XDTCATNECFCHAH-LURJTMIESA-N -1 0 174.221 0.926 10 0 ACAERM O=C([O-])CC[C@@H]1OCC[C@@H]1O 76593629 169339388 /nfs/dbraw/zinc/33/93/88/169339388.db2.gz QPBVIGDYXIQMOT-WDSKDSINSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])CCc1cc(=O)cc[nH]1 83270154 169339411 /nfs/dbraw/zinc/33/94/11/169339411.db2.gz HBYNMVSNGGGCOB-UHFFFAOYSA-N -1 0 167.164 0.392 10 0 ACAERM O=C([O-])CC[S@@](=O)C(F)F 37922077 169339426 /nfs/dbraw/zinc/33/94/26/169339426.db2.gz JTEHQZJAEOADFM-JTQLQIEISA-N -1 0 172.152 0.432 10 0 ACAERM O=C([O-])CCc1cn2c(n1)CCC2 82396657 169339468 /nfs/dbraw/zinc/33/94/68/169339468.db2.gz VJOHYFXVUXZNIN-UHFFFAOYSA-N -1 0 180.207 0.847 10 0 ACAERM O=C([O-])CC[C@@H]1COCCC1=O 82400248 169339504 /nfs/dbraw/zinc/33/95/04/169339504.db2.gz AOMFPMWYEIBERL-ZCFIWIBFSA-N -1 0 172.180 0.457 10 0 ACAERM O=C([O-])CC[C@@H]1COC(=O)C1 75543353 169339508 /nfs/dbraw/zinc/33/95/08/169339508.db2.gz MRERCGZKGNQDJT-YFKPBYRVSA-N -1 0 158.153 0.414 10 0 ACAERM O=C([O-])CC[C@H]1CCCCC(=O)N1 27554119 169339510 /nfs/dbraw/zinc/33/95/10/169339510.db2.gz BNXQQFCZQZMXJN-SSDOTTSWSA-N -1 0 185.223 0.910 10 0 ACAERM O=C([O-])CC[C@@H]1CO1 34303648 169339585 /nfs/dbraw/zinc/33/95/85/169339585.db2.gz PPABWZVICOTUPJ-SCSAIBSYSA-N -1 0 116.116 0.250 10 0 ACAERM O=C([O-])CC[C@H]1COC(=O)C1 75543355 169339613 /nfs/dbraw/zinc/33/96/13/169339613.db2.gz MRERCGZKGNQDJT-RXMQYKEDSA-N -1 0 158.153 0.414 10 0 ACAERM O=C([O-])CCc1cccc(=O)o1 34744315 169339627 /nfs/dbraw/zinc/33/96/27/169339627.db2.gz HZIVCFVTYCOEQE-UHFFFAOYSA-N -1 0 168.148 0.657 10 0 ACAERM O=C([O-])CC[C@@H]1CC1=O 76571993 169339635 /nfs/dbraw/zinc/33/96/35/169339635.db2.gz KLRXDVDMIZBSPK-SCSAIBSYSA-N -1 0 128.127 0.440 10 0 ACAERM O=C([O-])CCc1ncsn1 82405743 169339765 /nfs/dbraw/zinc/33/97/65/169339765.db2.gz ZGZOJQULCZATFV-UHFFFAOYSA-N -1 0 158.182 0.555 10 0 ACAERM O=C([O-])CN1CSCSC1 196058579 169339788 /nfs/dbraw/zinc/33/97/88/169339788.db2.gz DMOTYVIHXVOPFD-UHFFFAOYSA-N -1 0 179.266 0.726 10 0 ACAERM O=C([O-])CCc1nncn1C1CC1 54498502 169339830 /nfs/dbraw/zinc/33/98/30/169339830.db2.gz SAVNUJBEKIOOQZ-UHFFFAOYSA-N -1 0 181.195 0.630 10 0 ACAERM O=C([O-])CCn1ccsc1=O 36912364 169339904 /nfs/dbraw/zinc/33/99/04/169339904.db2.gz PMTHEUZQAWEHKD-UHFFFAOYSA-N -1 0 173.193 0.385 10 0 ACAERM O=C([O-])CCc1nnc2ncccn12 20267991 169339926 /nfs/dbraw/zinc/33/99/26/169339926.db2.gz XJEHFVZVZCREAP-UHFFFAOYSA-N -1 0 192.178 0.142 10 0 ACAERM O=C([O-])CCc1nc2n(n1)CCS2 82383915 169339934 /nfs/dbraw/zinc/33/99/34/169339934.db2.gz SJBQRRHMHJUBNW-UHFFFAOYSA-N -1 0 199.235 0.401 10 0 ACAERM O=C([O-])CCc1cnc2n1CCC2 40543017 169339935 /nfs/dbraw/zinc/33/99/35/169339935.db2.gz YGZGUBHMYRMBQO-UHFFFAOYSA-N -1 0 180.207 0.847 10 0 ACAERM O=C([O-])CCc1nnc2scnn12 82384634 169339937 /nfs/dbraw/zinc/33/99/37/169339937.db2.gz QLPXJANHGNMRPW-UHFFFAOYSA-N -1 0 198.207 0.203 10 0 ACAERM O=C([O-])CCn1ccc(=O)cc1 20217012 169339939 /nfs/dbraw/zinc/33/99/39/169339939.db2.gz WAFZEXYXUXAYNV-UHFFFAOYSA-N -1 0 167.164 0.323 10 0 ACAERM O=C([O-])CN1C[C@@H](F)[C@H](F)C1 51951728 169339960 /nfs/dbraw/zinc/33/99/60/169339960.db2.gz KSGLATXBKQKFKB-RFZPGFLSSA-N -1 0 165.139 0.063 10 0 ACAERM O=C([O-])CN(c1ncccn1)C1CC1 37474080 169339990 /nfs/dbraw/zinc/33/99/90/169339990.db2.gz XFNWCJKLBQDRNF-UHFFFAOYSA-N -1 0 193.206 0.530 10 0 ACAERM O=C([O-])CCc1nnc2cccnn12 82389060 169340005 /nfs/dbraw/zinc/34/00/05/169340005.db2.gz KSYKITGALNMTGO-UHFFFAOYSA-N -1 0 192.178 0.142 10 0 ACAERM O=C([O-])CCc1nc2c([nH]1)CCC2 82529612 169340019 /nfs/dbraw/zinc/34/00/19/169340019.db2.gz KKIRQLYNICNLEY-UHFFFAOYSA-N -1 0 180.207 0.916 10 0 ACAERM O=C([O-])CN1CCCN(C2CC2)C1=O 77296328 169340023 /nfs/dbraw/zinc/34/00/23/169340023.db2.gz IJHICECNAZCTHH-UHFFFAOYSA-N -1 0 198.222 0.361 10 0 ACAERM O=C([O-])CCc1ncco1 26461148 169340032 /nfs/dbraw/zinc/34/00/32/169340032.db2.gz XOVUGONFOXECQL-UHFFFAOYSA-N -1 0 141.126 0.692 10 0 ACAERM O=C([O-])CCn1cc[nH]c1=S 82400206 169340037 /nfs/dbraw/zinc/34/00/37/169340037.db2.gz WGDNTZXFWLZEPE-UHFFFAOYSA-N -1 0 172.209 0.647 10 0 ACAERM O=C([O-])CCc1nnco1 32005451 169340057 /nfs/dbraw/zinc/34/00/57/169340057.db2.gz BQYJMFQABUVKNG-UHFFFAOYSA-N -1 0 142.114 0.087 10 0 ACAERM O=C([O-])CCc1ncns1 82405748 169340070 /nfs/dbraw/zinc/34/00/70/169340070.db2.gz IECNGUNBSMVSLA-UHFFFAOYSA-N -1 0 158.182 0.555 10 0 ACAERM O=C([O-])CN1CCCC1=S 39124539 169340077 /nfs/dbraw/zinc/34/00/77/169340077.db2.gz OKBWRMFBECIUJT-UHFFFAOYSA-N -1 0 159.210 0.494 10 0 ACAERM O=C([O-])CCc1nc(O)c[nH]1 105864951 169340083 /nfs/dbraw/zinc/34/00/83/169340083.db2.gz JYAAFGPEGBVFMX-UHFFFAOYSA-N -1 0 156.141 0.133 10 0 ACAERM O=C([O-])CCc1cnon1 26461152 169340098 /nfs/dbraw/zinc/34/00/98/169340098.db2.gz QIKVQBBGBSGNTI-UHFFFAOYSA-N -1 0 142.114 0.087 10 0 ACAERM O=C([O-])CCn1nnnc1C1CCC1 62469097 169340121 /nfs/dbraw/zinc/34/01/21/169340121.db2.gz IDCHHUUZUUOBAH-UHFFFAOYSA-N -1 0 196.210 0.415 10 0 ACAERM O=C([O-])CCc1nc2c([nH]1)CCCN2 76133064 169340122 /nfs/dbraw/zinc/34/01/22/169340122.db2.gz KREXJZMPCOQOCJ-UHFFFAOYSA-N -1 0 195.222 0.785 10 0 ACAERM O=C([O-])CN1C=CSCC1=O 36220415 169340135 /nfs/dbraw/zinc/34/01/35/169340135.db2.gz AXDXPVRRXJXYDB-UHFFFAOYSA-N -1 0 173.193 0.118 10 0 ACAERM O=C([O-])CCc1nc2n(n1)CCCO2 82385333 169340150 /nfs/dbraw/zinc/34/01/50/169340150.db2.gz DNZMVHWGLLLENE-UHFFFAOYSA-N -1 0 197.194 0.078 10 0 ACAERM O=C([O-])CCc1cnc2c(c1)OCO2 95763433 169340161 /nfs/dbraw/zinc/34/01/61/169340161.db2.gz RXKSWUMCSHPBHE-UHFFFAOYSA-N -1 0 195.174 0.828 10 0 ACAERM O=C([O-])CCc1csc(=O)[nH]1 57935714 169340183 /nfs/dbraw/zinc/34/01/83/169340183.db2.gz LKSUYXWGEMDISW-UHFFFAOYSA-N -1 0 173.193 0.454 10 0 ACAERM O=C([O-])CCc1nnc2cnccn12 61448517 169340187 /nfs/dbraw/zinc/34/01/87/169340187.db2.gz IJDOGUAJFPAABD-UHFFFAOYSA-N -1 0 192.178 0.142 10 0 ACAERM O=C([O-])CCc1cnn2ccoc12 82396791 169340193 /nfs/dbraw/zinc/34/01/93/169340193.db2.gz NRTGXSNGSXMUHJ-UHFFFAOYSA-N -1 0 180.163 0.945 10 0 ACAERM O=C([O-])CCc1cocn1 58517528 169340205 /nfs/dbraw/zinc/34/02/05/169340205.db2.gz HHWFSZXANSAMFC-UHFFFAOYSA-N -1 0 141.126 0.692 10 0 ACAERM O=C([O-])CN(O)c1ccccc1 59977950 169340226 /nfs/dbraw/zinc/34/02/26/169340226.db2.gz KKLMJYDGZSAIQX-UHFFFAOYSA-N -1 0 167.164 0.967 10 0 ACAERM O=C([O-])CCn1cnc2cccnc21 82655715 169340241 /nfs/dbraw/zinc/34/02/41/169340241.db2.gz BGONTDXMVZSNRK-UHFFFAOYSA-N -1 0 191.190 0.906 10 0 ACAERM O=C([O-])CCc1cn2ccnc2[nH]1 82397348 169340264 /nfs/dbraw/zinc/34/02/64/169340264.db2.gz DYTAHXHAWBKEIU-UHFFFAOYSA-N -1 0 179.179 0.680 10 0 ACAERM O=C([O-])CCn1nnnc1C1CC1 62469031 169340290 /nfs/dbraw/zinc/34/02/90/169340290.db2.gz SKHSPVKXVRNHDU-UHFFFAOYSA-N -1 0 182.183 0.025 10 0 ACAERM O=C([O-])CCc1ncccc1O 34469240 169340333 /nfs/dbraw/zinc/34/03/33/169340333.db2.gz ADODFCRPJIUGKI-UHFFFAOYSA-N -1 0 167.164 0.804 10 0 ACAERM O=C([O-])CN1C(=O)CCCCC1=O 35323251 169340347 /nfs/dbraw/zinc/34/03/47/169340347.db2.gz JAXJZJITNYQKJG-UHFFFAOYSA-N -1 0 185.179 0.000 10 0 ACAERM O=C([O-])CN(c1ccncn1)C1CC1 42288263 169340413 /nfs/dbraw/zinc/34/04/13/169340413.db2.gz HUXGWQWNYWSUCZ-UHFFFAOYSA-N -1 0 193.206 0.530 10 0 ACAERM O=C([O-])CCc1ncc2c(n1)CCC2 82530572 169340457 /nfs/dbraw/zinc/34/04/57/169340457.db2.gz QTVVWCKFLUZMAI-UHFFFAOYSA-N -1 0 192.218 0.983 10 0 ACAERM O=C([O-])CN1C(=O)SCC1=S 5480283 169340482 /nfs/dbraw/zinc/34/04/82/169340482.db2.gz BOCZKWNHCYQEOH-UHFFFAOYSA-N -1 0 191.233 0.567 10 0 ACAERM O=C([O-])CCc1nc2n(n1)CCCC2 82386661 169340513 /nfs/dbraw/zinc/34/05/13/169340513.db2.gz DUGLFJOOYRKTKO-UHFFFAOYSA-N -1 0 195.222 0.632 10 0 ACAERM O=C([O-])CCn1cc(F)ccc1=O 57833067 169340514 /nfs/dbraw/zinc/34/05/14/169340514.db2.gz ZCVPKRFNIJLGHK-UHFFFAOYSA-N -1 0 185.154 0.462 10 0 ACAERM O=C([O-])CCc1nnc(C2CC2)[nH]1 41062972 169340577 /nfs/dbraw/zinc/34/05/77/169340577.db2.gz DZEYRDGIBBJDEH-UHFFFAOYSA-N -1 0 181.195 0.699 10 0 ACAERM O=C([O-])CN(c1cnccn1)C1CC1 37474079 169340582 /nfs/dbraw/zinc/34/05/82/169340582.db2.gz BZDZXOVMLWDUDM-UHFFFAOYSA-N -1 0 193.206 0.530 10 0 ACAERM O=C([O-])C[N@@H+]1CCCC[C@H]1C(=O)[O-] 62454071 169340635 /nfs/dbraw/zinc/34/06/35/169340635.db2.gz QRVGHGBIENOHET-LURJTMIESA-N -1 0 187.195 0.010 10 0 ACAERM O=C([O-])CCc1nn2cnnc2s1 32009620 169340650 /nfs/dbraw/zinc/34/06/50/169340650.db2.gz IESGHSIWFNFGMF-UHFFFAOYSA-N -1 0 198.207 0.203 10 0 ACAERM O=C([O-])CCc1cnc(=O)[nH]c1 82853357 169340660 /nfs/dbraw/zinc/34/06/60/169340660.db2.gz WKTMKMREVVKAGP-UHFFFAOYSA-N -1 0 168.152 0.199 10 0 ACAERM O=C([O-])CN(C(=O)NC1CC1)C1CC1 42274089 169340706 /nfs/dbraw/zinc/34/07/06/169340706.db2.gz VXGHKOOBBXMIDW-UHFFFAOYSA-N -1 0 198.222 0.407 10 0 ACAERM O=C([O-])CNC(=O)Nc1ccc[nH]1 77270431 169340888 /nfs/dbraw/zinc/34/08/88/169340888.db2.gz FUSIBPJLOCQWIX-UHFFFAOYSA-N -1 0 183.167 0.221 10 0 ACAERM O=C([O-])CNCc1nc(C2CC2)no1 49344758 169340894 /nfs/dbraw/zinc/34/08/94/169340894.db2.gz CKCALDLKSCLRTD-UHFFFAOYSA-N -1 0 197.194 0.121 10 0 ACAERM O=C([O-])CNC(=O)Nc1cc[nH]c1 77270435 169340903 /nfs/dbraw/zinc/34/09/03/169340903.db2.gz CNQZMRBIXFABEL-UHFFFAOYSA-N -1 0 183.167 0.221 10 0 ACAERM O=C([O-])CNOCc1ccccc1 1563089 169340940 /nfs/dbraw/zinc/34/09/40/169340940.db2.gz RUZVVWNYIQNHSD-UHFFFAOYSA-N -1 0 181.191 0.792 10 0 ACAERM O=C([O-])CNCc1nccs1 22862063 169341109 /nfs/dbraw/zinc/34/11/09/169341109.db2.gz PUWQSHKAAXWXLU-UHFFFAOYSA-N -1 0 172.209 0.317 10 0 ACAERM O=C([O-])CNC(=O)N1C[C@@H]2CC[C@H]1C2 44390603 169341252 /nfs/dbraw/zinc/34/12/52/169341252.db2.gz NOVBGVGYUVWRTJ-RQJHMYQMSA-N -1 0 198.222 0.265 10 0 ACAERM O=C([O-])CNC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 19429027 169341380 /nfs/dbraw/zinc/34/13/80/169341380.db2.gz HBFKKDYTBPLOJV-CSMHCCOUSA-N -1 0 195.218 0.399 10 0 ACAERM O=C([O-])CNCc1noc(C2CC2)n1 49337727 169341415 /nfs/dbraw/zinc/34/14/15/169341415.db2.gz LGQLFUKMDFJDDJ-UHFFFAOYSA-N -1 0 197.194 0.121 10 0 ACAERM O=C([O-])CNC(=O)n1cccc1 37624083 169341523 /nfs/dbraw/zinc/34/15/23/169341523.db2.gz HVLJKOZACJNVRZ-UHFFFAOYSA-N -1 0 168.152 0.130 10 0 ACAERM O=C([O-])CNC(=O)N1C[C@H]2CC[C@@H]1C2 44390605 169341546 /nfs/dbraw/zinc/34/15/46/169341546.db2.gz NOVBGVGYUVWRTJ-NKWVEPMBSA-N -1 0 198.222 0.265 10 0 ACAERM O=C([O-])C[C@@H](O)c1cccnc1 52249096 169341693 /nfs/dbraw/zinc/34/16/93/169341693.db2.gz YBTRXWUGVOANNN-SSDOTTSWSA-N -1 0 167.164 0.590 10 0 ACAERM O=C([O-])C[C@@H]1CC(=O)CCC1=O 39398555 169341697 /nfs/dbraw/zinc/34/16/97/169341697.db2.gz FQKOMRMJVVNIOY-YFKPBYRVSA-N -1 0 170.164 0.399 10 0 ACAERM O=C([O-])C[C@@H]1C=C[C@@H](O)C1 72267150 169341708 /nfs/dbraw/zinc/34/17/08/169341708.db2.gz XAFVCDVVDSBQPL-PHDIDXHHSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])COC[C@H](O)c1ccccc1 41044602 169341717 /nfs/dbraw/zinc/34/17/17/169341717.db2.gz TWDZCUBGZWFJRT-VIFPVBQESA-N -1 0 196.202 0.821 10 0 ACAERM O=C([O-])C[C@@H](O)COc1ccccc1 41207244 169341742 /nfs/dbraw/zinc/34/17/42/169341742.db2.gz ONPCOUSOOPCZNI-MRVPVSSYSA-N -1 0 196.202 0.901 10 0 ACAERM O=C([O-])C[C@@H](O)c1ccco1 41167272 169341772 /nfs/dbraw/zinc/34/17/72/169341772.db2.gz NUKLZDAWVIVICG-RXMQYKEDSA-N -1 0 156.137 0.788 10 0 ACAERM O=C([O-])CSc1ccnnc1 26460381 169341801 /nfs/dbraw/zinc/34/18/01/169341801.db2.gz SXGQGDGXJMDUOL-UHFFFAOYSA-N -1 0 170.193 0.653 10 0 ACAERM O=C([O-])CS[C@@H]1CCC[C@@H]1O 37689526 169341804 /nfs/dbraw/zinc/34/18/04/169341804.db2.gz HPYURSZBFADRIY-NTSWFWBYSA-N -1 0 176.237 0.718 10 0 ACAERM O=C([O-])COCc1nc(=S)[nH][nH]1 142636712 169341855 /nfs/dbraw/zinc/34/18/55/169341855.db2.gz YSKVPZRTMMEEAV-UHFFFAOYSA-N -1 0 189.196 0.068 10 0 ACAERM O=C([O-])CS[C@H]1CCC[C@H]1O 37689529 169341872 /nfs/dbraw/zinc/34/18/72/169341872.db2.gz HPYURSZBFADRIY-RITPCOANSA-N -1 0 176.237 0.718 10 0 ACAERM O=C([O-])CSCc1cnccn1 35286868 169341879 /nfs/dbraw/zinc/34/18/79/169341879.db2.gz QIKINEUDYWMLHW-UHFFFAOYSA-N -1 0 184.220 0.794 10 0 ACAERM O=C([O-])C[C@@H](O)c1ccncc1 71496111 169341911 /nfs/dbraw/zinc/34/19/11/169341911.db2.gz WEEDJIYNBHCAKS-SSDOTTSWSA-N -1 0 167.164 0.590 10 0 ACAERM O=C([O-])C[C@@H](O)c1cnco1 82406142 169341959 /nfs/dbraw/zinc/34/19/59/169341959.db2.gz YYSQQSYIDQVFEM-SCSAIBSYSA-N -1 0 157.125 0.183 10 0 ACAERM O=C([O-])COCC(=O)c1ccccc1 41044368 169341993 /nfs/dbraw/zinc/34/19/93/169341993.db2.gz PXPZIMHJMBPTHK-UHFFFAOYSA-N -1 0 194.186 0.971 10 0 ACAERM O=C([O-])COC[C@@H](O)c1ccccc1 41044601 169341997 /nfs/dbraw/zinc/34/19/97/169341997.db2.gz TWDZCUBGZWFJRT-SECBINFHSA-N -1 0 196.202 0.821 10 0 ACAERM O=C([O-])COc1nncs1 39140481 169342006 /nfs/dbraw/zinc/34/20/06/169342006.db2.gz YJOUSTMXZXYGBN-UHFFFAOYSA-N -1 0 160.154 0.002 10 0 ACAERM O=C([O-])CO[C@@H]1CCCSC1 72220350 169342051 /nfs/dbraw/zinc/34/20/51/169342051.db2.gz BSXZGCXMOGGLIP-ZCFIWIBFSA-N -1 0 176.237 0.983 10 0 ACAERM O=C([O-])CS[C@@H]1CC(=O)NC1=O 37412120 169342058 /nfs/dbraw/zinc/34/20/58/169342058.db2.gz DEPNGYUCNDHDTE-GSVOUGTGSA-N -1 0 189.192 0.060 10 0 ACAERM O=C([O-])CSCc1ncon1 20253565 169342073 /nfs/dbraw/zinc/34/20/73/169342073.db2.gz OCOFMEGDMNZFPD-UHFFFAOYSA-N -1 0 174.181 0.387 10 0 ACAERM O=C([O-])CS[C@H]1CCC[C@@H]1O 37689528 169342086 /nfs/dbraw/zinc/34/20/86/169342086.db2.gz HPYURSZBFADRIY-WDSKDSINSA-N -1 0 176.237 0.718 10 0 ACAERM O=C([O-])CSc1ccon1 39113055 169342097 /nfs/dbraw/zinc/34/20/97/169342097.db2.gz HUFATLRTOLIVNY-UHFFFAOYSA-N -1 0 159.166 0.851 10 0 ACAERM O=C([O-])CO[C@@H]1C=CCC1 34426544 169342099 /nfs/dbraw/zinc/34/20/99/169342099.db2.gz OKFTZDFHXXFWFP-ZCFIWIBFSA-N -1 0 142.154 0.806 10 0 ACAERM O=C([O-])C[C@@H]1C=C(Cl)C(=O)O1 13524409 169342130 /nfs/dbraw/zinc/34/21/30/169342130.db2.gz ZPMJDSJYHGOBBW-VKHMYHEASA-N -1 0 176.555 0.509 10 0 ACAERM O=C([O-])C[C@@H]1C(=O)N=C2C=CC=CN21 20177993 169342162 /nfs/dbraw/zinc/34/21/62/169342162.db2.gz OFCSRWAPXLRMKT-ZCFIWIBFSA-N -1 0 192.174 0.154 10 0 ACAERM O=C([O-])CS[C@@H]1CCC[C@H]1O 37689527 169342166 /nfs/dbraw/zinc/34/21/66/169342166.db2.gz HPYURSZBFADRIY-PHDIDXHHSA-N -1 0 176.237 0.718 10 0 ACAERM O=C([O-])C[C@@H](C(=O)[O-])[NH+]1CCCC1 3638339 169342210 /nfs/dbraw/zinc/34/22/10/169342210.db2.gz GWYJLFWOAHSKMB-LURJTMIESA-N -1 0 187.195 0.010 10 0 ACAERM O=C([O-])CSc1nnco1 20159297 169342217 /nfs/dbraw/zinc/34/22/17/169342217.db2.gz IKNFCNFKJXVRPF-UHFFFAOYSA-N -1 0 160.154 0.246 10 0 ACAERM O=C([O-])C[C@@H]1C=C(F)C(=O)O1 34060556 169342227 /nfs/dbraw/zinc/34/22/27/169342227.db2.gz OQPBQQPSUJKXSO-VKHMYHEASA-N -1 0 160.100 0.240 10 0 ACAERM O=C([O-])CSC1=NC(=O)CS1 5187764 169342234 /nfs/dbraw/zinc/34/22/34/169342234.db2.gz IRDFJVKFKOGADM-UHFFFAOYSA-N -1 0 191.233 0.434 10 0 ACAERM O=C([O-])CSc1nccnn1 6343067 169342275 /nfs/dbraw/zinc/34/22/75/169342275.db2.gz WLQVNZCOLJBGBL-UHFFFAOYSA-N -1 0 171.181 0.048 10 0 ACAERM O=C([O-])C[C@@H]1C=CC[C@@H]1O 39299271 169342277 /nfs/dbraw/zinc/34/22/77/169342277.db2.gz XJEXHGCEDMJGEU-WDSKDSINSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])COc1cnsn1 39089463 169342297 /nfs/dbraw/zinc/34/22/97/169342297.db2.gz MACRSETWQLERJT-UHFFFAOYSA-N -1 0 160.154 0.002 10 0 ACAERM O=C([O-])COCCc1cccnc1 77268709 169342316 /nfs/dbraw/zinc/34/23/16/169342316.db2.gz UZBYJBRSDSAAPA-UHFFFAOYSA-N -1 0 181.191 0.725 10 0 ACAERM O=C([O-])C[C@@H](O)c1ccccn1 71496108 169342372 /nfs/dbraw/zinc/34/23/72/169342372.db2.gz XDAYBHHRPPFSEW-SSDOTTSWSA-N -1 0 167.164 0.590 10 0 ACAERM O=C([O-])CO[C@H]1CCCSC1 72220349 169342393 /nfs/dbraw/zinc/34/23/93/169342393.db2.gz BSXZGCXMOGGLIP-LURJTMIESA-N -1 0 176.237 0.983 10 0 ACAERM O=C([O-])CO[C@H]1C=CCC1 34426545 169342403 /nfs/dbraw/zinc/34/24/03/169342403.db2.gz OKFTZDFHXXFWFP-LURJTMIESA-N -1 0 142.154 0.806 10 0 ACAERM O=C([O-])C[C@@H]1C=CC[C@H]1O 39299269 169342427 /nfs/dbraw/zinc/34/24/27/169342427.db2.gz XJEXHGCEDMJGEU-NTSWFWBYSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])COc1cccn2ccnc12 57833044 169342480 /nfs/dbraw/zinc/34/24/80/169342480.db2.gz WBUFNOJHKXEJKJ-UHFFFAOYSA-N -1 0 192.174 0.798 10 0 ACAERM O=C([O-])COCCc1ccncc1 77268712 169342485 /nfs/dbraw/zinc/34/24/85/169342485.db2.gz OKNYCBNWHUTTRK-UHFFFAOYSA-N -1 0 181.191 0.725 10 0 ACAERM O=C([O-])C[C@@H]1CC(=O)N2CCCC[C@@H]12 82385232 169342530 /nfs/dbraw/zinc/34/25/30/169342530.db2.gz YOWHIPWMLCRRGY-YUMQZZPRSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])C[C@@H]1CC=CC[C@@H]1O 75542534 169342595 /nfs/dbraw/zinc/34/25/95/169342595.db2.gz YXZXATNLWZARJC-BQBZGAKWSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])C[C@@H]1CC1=O 76570400 169342599 /nfs/dbraw/zinc/34/25/99/169342599.db2.gz CUZICSVZLJZADL-VKHMYHEASA-N -1 0 114.100 0.050 10 0 ACAERM O=C([O-])C[C@@H]1CC=CCC1=O 39059566 169342636 /nfs/dbraw/zinc/34/26/36/169342636.db2.gz YGRIPJFZZNDALK-LURJTMIESA-N -1 0 154.165 0.996 10 0 ACAERM O=C([O-])C[C@@H]1CC(=O)N2CCCC[C@H]12 82385233 169342637 /nfs/dbraw/zinc/34/26/37/169342637.db2.gz YOWHIPWMLCRRGY-JGVFFNPUSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])C[C@@H]1CCOC1=O 34223886 169342643 /nfs/dbraw/zinc/34/26/43/169342643.db2.gz OQAOJHDQOKLLKC-BYPYZUCNSA-N -1 0 144.126 0.024 10 0 ACAERM O=C([O-])C[C@@H]1CC(=O)N2CCC[C@@H]12 82394443 169342679 /nfs/dbraw/zinc/34/26/79/169342679.db2.gz FUQLMROUCGKAPD-BQBZGAKWSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])C[C@@H]1CC=CC[C@H]1O 75542537 169342688 /nfs/dbraw/zinc/34/26/88/169342688.db2.gz YXZXATNLWZARJC-NKWVEPMBSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])C[C@@H]1CC(=O)N2CCC[C@H]12 82394441 169342796 /nfs/dbraw/zinc/34/27/96/169342796.db2.gz FUQLMROUCGKAPD-NKWVEPMBSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])C[C@@H]1CCOCC1=O 82405779 169342815 /nfs/dbraw/zinc/34/28/15/169342815.db2.gz GBKUSOPAHJEDOP-YFKPBYRVSA-N -1 0 158.153 0.067 10 0 ACAERM O=C([O-])C[C@H](C(=O)[O-])[NH+]1CCCC1 3638340 169342935 /nfs/dbraw/zinc/34/29/35/169342935.db2.gz GWYJLFWOAHSKMB-ZCFIWIBFSA-N -1 0 187.195 0.010 10 0 ACAERM O=C([O-])C[C@H]1CC(=O)N2CCC[C@H]12 82394444 169342952 /nfs/dbraw/zinc/34/29/52/169342952.db2.gz FUQLMROUCGKAPD-RNFRBKRXSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])C[C@H]1C=C(Cl)C(=O)O1 13524405 169342957 /nfs/dbraw/zinc/34/29/57/169342957.db2.gz ZPMJDSJYHGOBBW-GSVOUGTGSA-N -1 0 176.555 0.509 10 0 in-vitro ACAERM O=C([O-])C[C@H](O)c1cnco1 82406143 169343024 /nfs/dbraw/zinc/34/30/24/169343024.db2.gz YYSQQSYIDQVFEM-BYPYZUCNSA-N -1 0 157.125 0.183 10 0 ACAERM O=C([O-])C[C@H]1CC=CC[C@H]1O 75542541 169343031 /nfs/dbraw/zinc/34/30/31/169343031.db2.gz YXZXATNLWZARJC-RNFRBKRXSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])C[C@H]1C=CC[C@H]1O 39299268 169343041 /nfs/dbraw/zinc/34/30/41/169343041.db2.gz XJEXHGCEDMJGEU-PHDIDXHHSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])C[C@H]1CC(=O)N2CCCC[C@@H]12 82385234 169343054 /nfs/dbraw/zinc/34/30/54/169343054.db2.gz YOWHIPWMLCRRGY-SFYZADRCSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])C[C@@]12CCCC[C@H]1OC2=O 37634117 169343074 /nfs/dbraw/zinc/34/30/74/169343074.db2.gz FZXROYQUGSRXSE-MUWHJKNJSA-N -1 0 184.191 0.947 10 0 ACAERM O=C([O-])C[C@H]1CC=CCC1=O 39059567 169343101 /nfs/dbraw/zinc/34/31/01/169343101.db2.gz YGRIPJFZZNDALK-ZCFIWIBFSA-N -1 0 154.165 0.996 10 0 ACAERM O=C([O-])C[C@H](O)COc1ccccc1 41207245 169343139 /nfs/dbraw/zinc/34/31/39/169343139.db2.gz ONPCOUSOOPCZNI-QMMMGPOBSA-N -1 0 196.202 0.901 10 0 ACAERM O=C([O-])C[C@H](O)c1ccncc1 71496114 169343157 /nfs/dbraw/zinc/34/31/57/169343157.db2.gz WEEDJIYNBHCAKS-ZETCQYMHSA-N -1 0 167.164 0.590 10 0 ACAERM O=C([O-])C[C@H]1CC(=O)N2CCC[C@@H]12 82394446 169343172 /nfs/dbraw/zinc/34/31/72/169343172.db2.gz FUQLMROUCGKAPD-RQJHMYQMSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])C[C@H]1CCOC1=O 34223887 169343182 /nfs/dbraw/zinc/34/31/82/169343182.db2.gz OQAOJHDQOKLLKC-SCSAIBSYSA-N -1 0 144.126 0.024 10 0 ACAERM O=C([O-])C[C@H]1C(=O)N=C2C=CC=CN21 20177995 169343196 /nfs/dbraw/zinc/34/31/96/169343196.db2.gz OFCSRWAPXLRMKT-LURJTMIESA-N -1 0 192.174 0.154 10 0 ACAERM O=C([O-])C[C@H]1CC(=O)N2CCCC[C@H]12 82385235 169343206 /nfs/dbraw/zinc/34/32/06/169343206.db2.gz YOWHIPWMLCRRGY-HTQZYQBOSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])C[C@H](O)c1cccnc1 52249097 169343256 /nfs/dbraw/zinc/34/32/56/169343256.db2.gz YBTRXWUGVOANNN-ZETCQYMHSA-N -1 0 167.164 0.590 10 0 ACAERM O=C([O-])C[C@H]1CCOCC1=O 82405780 169343287 /nfs/dbraw/zinc/34/32/87/169343287.db2.gz GBKUSOPAHJEDOP-RXMQYKEDSA-N -1 0 158.153 0.067 10 0 ACAERM O=C([O-])C[C@H]1CC=CC[C@@H]1O 75542539 169343295 /nfs/dbraw/zinc/34/32/95/169343295.db2.gz YXZXATNLWZARJC-RQJHMYQMSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])C[C@H](O)c1ccccn1 71496110 169343318 /nfs/dbraw/zinc/34/33/18/169343318.db2.gz XDAYBHHRPPFSEW-ZETCQYMHSA-N -1 0 167.164 0.590 10 0 ACAERM O=C([O-])C[C@H]1C=CC[C@@H]1O 39299270 169343371 /nfs/dbraw/zinc/34/33/71/169343371.db2.gz XJEXHGCEDMJGEU-RITPCOANSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])C[C@H]1CC1=O 76570396 169343394 /nfs/dbraw/zinc/34/33/94/169343394.db2.gz CUZICSVZLJZADL-GSVOUGTGSA-N -1 0 114.100 0.050 10 0 ACAERM O=C([O-])C[C@H](O)c1ccco1 41167274 169343419 /nfs/dbraw/zinc/34/34/19/169343419.db2.gz NUKLZDAWVIVICG-YFKPBYRVSA-N -1 0 156.137 0.788 10 0 ACAERM O=C([O-])C[C@H]1CC(=O)CCC1=O 39398556 169343429 /nfs/dbraw/zinc/34/34/29/169343429.db2.gz FQKOMRMJVVNIOY-RXMQYKEDSA-N -1 0 170.164 0.399 10 0 ACAERM O=C([O-])Cc1[nH]c(=O)c2ccc[nH]c1-2 75580513 169343490 /nfs/dbraw/zinc/34/34/90/169343490.db2.gz WATMEMIMBIKYTC-ZCFIWIBFSA-N -1 0 192.174 0.341 10 0 ACAERM O=C([O-])C[C@H]1NCCc2ocnc21 82395498 169343512 /nfs/dbraw/zinc/34/35/12/169343512.db2.gz LZDRCKXOGJGGTF-RXMQYKEDSA-N -1 0 182.179 0.336 10 0 ACAERM O=C([O-])Cc1cn2ccnc2[nH]1 82404115 169343614 /nfs/dbraw/zinc/34/36/14/169343614.db2.gz WVYYQZNWVLLIIZ-UHFFFAOYSA-N -1 0 165.152 0.290 10 0 ACAERM O=C([O-])Cc1cnc2ncoc2c1 98103092 169343618 /nfs/dbraw/zinc/34/36/18/169343618.db2.gz NLWJDOLHAULOSC-UHFFFAOYSA-N -1 0 178.147 0.850 10 0 ACAERM O=C([O-])Cc1cn2c(n1)CCC2 82403083 169343628 /nfs/dbraw/zinc/34/36/28/169343628.db2.gz HCBIZABRYBVHAR-UHFFFAOYSA-N -1 0 166.180 0.456 10 0 ACAERM O=C([O-])Cc1ccn2ccnc2c1 82398864 169343642 /nfs/dbraw/zinc/34/36/42/169343642.db2.gz HNYSAHVYSIYSBT-UHFFFAOYSA-N -1 0 176.175 0.961 10 0 in-vitro ACAERM O=C([O-])Cc1cccc2c1NC(=O)C2 34102515 169343651 /nfs/dbraw/zinc/34/36/51/169343651.db2.gz SJHVNSGJAQYYCL-UHFFFAOYSA-N -1 0 191.186 0.808 10 0 ACAERM O=C([O-])Cc1cccc(OCCO)c1 42417292 169343696 /nfs/dbraw/zinc/34/36/96/169343696.db2.gz IFOGNUKHMNRLKI-UHFFFAOYSA-N -1 0 196.202 0.685 10 0 ACAERM O=C([O-])C=C1NC(C2CC2)OC1=O 77270410 169343697 /nfs/dbraw/zinc/34/36/97/169343697.db2.gz RYJMDBALRMDODD-UHFFFAOYSA-N -1 0 183.163 0.885 10 0 ACAERM O=C([O-])Cc1cnn2ncccc12 82398483 169343698 /nfs/dbraw/zinc/34/36/98/169343698.db2.gz JNVYBFQHJMPWNP-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])Cc1cccc2[nH][nH]c(=O)c12 100720334 169343713 /nfs/dbraw/zinc/34/37/13/169343713.db2.gz OZEZAZPOLBOMTE-UHFFFAOYSA-N -1 0 192.174 0.483 10 0 ACAERM O=C([O-])Cc1cnc2c(n1)CCOC2 82387610 169343720 /nfs/dbraw/zinc/34/37/20/169343720.db2.gz PTBQEUIBUBCXSB-UHFFFAOYSA-N -1 0 194.190 0.176 10 0 ACAERM O=C([O-])Cc1ccc2c(c1)OC[C@@H]2O 82387626 169343737 /nfs/dbraw/zinc/34/37/37/169343737.db2.gz ICRTVIPXIDTZAL-QMMMGPOBSA-N -1 0 194.186 0.740 10 0 ACAERM O=C([O-])Cc1cnc(C2CC2)cn1 82397945 169343742 /nfs/dbraw/zinc/34/37/42/169343742.db2.gz FIVJAHWKDAUCRA-UHFFFAOYSA-N -1 0 178.191 0.981 10 0 ACAERM O=C([O-])Cc1cnc2c(c1)OCO2 95763431 169343757 /nfs/dbraw/zinc/34/37/57/169343757.db2.gz LFQQZQGUNMMVRY-UHFFFAOYSA-N -1 0 181.147 0.437 10 0 ACAERM O=C([O-])Cc1ccn2nccc2c1 82398866 169343766 /nfs/dbraw/zinc/34/37/66/169343766.db2.gz XUUWJFITTUPYAQ-UHFFFAOYSA-N -1 0 176.175 0.961 10 0 ACAERM O=C([O-])Cc1cn2ccncc2n1 2024775 169343805 /nfs/dbraw/zinc/34/38/05/169343805.db2.gz UZNKWVBOCASYNO-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])Cc1cccc2c1COC2=O 34354747 169343806 /nfs/dbraw/zinc/34/38/06/169343806.db2.gz ADUHHPIYGVMGQU-UHFFFAOYSA-N -1 0 192.170 0.984 10 0 ACAERM O=C([O-])Cc1cnc(Cl)cn1 84252795 169343807 /nfs/dbraw/zinc/34/38/07/169343807.db2.gz MCEZQJUURIJSNU-UHFFFAOYSA-N -1 0 172.571 0.757 10 0 in-vitro ACAERM O=C([O-])Cc1cccn2cnnc12 82398480 169343810 /nfs/dbraw/zinc/34/38/10/169343810.db2.gz VFWBDFVATFDQLT-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])Cc1csc(CO)n1 75563378 169343812 /nfs/dbraw/zinc/34/38/12/169343812.db2.gz PQDOXWGKIURNEE-UHFFFAOYSA-N -1 0 173.193 0.263 10 0 ACAERM O=C([O-])Cc1cnc2c(n1)CCCC2 82388957 169343818 /nfs/dbraw/zinc/34/38/18/169343818.db2.gz JSCTVJJIRNGQLR-UHFFFAOYSA-N -1 0 192.218 0.983 10 0 ACAERM O=C([O-])Cc1nc2ncccc2o1 82398023 169343830 /nfs/dbraw/zinc/34/38/30/169343830.db2.gz HETRPMXODUUNOD-UHFFFAOYSA-N -1 0 178.147 0.850 10 0 ACAERM O=C([O-])Cc1cnc(F)nc1 44375609 169343842 /nfs/dbraw/zinc/34/38/42/169343842.db2.gz OIVJYKLBPFJLHG-UHFFFAOYSA-N -1 0 156.116 0.243 10 0 ACAERM O=C([O-])Cc1c[nH]c(Cl)n1 28710947 169343850 /nfs/dbraw/zinc/34/38/50/169343850.db2.gz ULRJKEVXFNLNIY-UHFFFAOYSA-N -1 0 160.560 0.690 10 0 ACAERM O=C([O-])Cc1cn2ncsc2n1 31974129 169343876 /nfs/dbraw/zinc/34/38/76/169343876.db2.gz DNFKNYZPTKXDCE-UHFFFAOYSA-N -1 0 183.192 0.418 10 0 ACAERM O=C([O-])Cc1cn2ncccc2n1 38523270 169343882 /nfs/dbraw/zinc/34/38/82/169343882.db2.gz QSHZGQMUQXNNNI-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])Cc1ccncc1F 44374960 169343936 /nfs/dbraw/zinc/34/39/36/169343936.db2.gz SREAIUZYLJHKFZ-UHFFFAOYSA-N -1 0 155.128 0.848 10 0 ACAERM O=C([O-])Cc1cnc2ccnn2c1 82398477 169343950 /nfs/dbraw/zinc/34/39/50/169343950.db2.gz NYVWLXPEHKNXEH-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])Cc1ccc2nccn2c1 82868838 169343954 /nfs/dbraw/zinc/34/39/54/169343954.db2.gz LSMSTBMUVGSLLT-UHFFFAOYSA-N -1 0 176.175 0.961 10 0 ACAERM O=C([O-])Cc1cnc(F)nc1F 44375612 169343958 /nfs/dbraw/zinc/34/39/58/169343958.db2.gz IENJSJMTWUMJKL-UHFFFAOYSA-N -1 0 174.106 0.382 10 0 ACAERM O=C([O-])Cc1ccc2c(c1)COC2=O 146563151 169343965 /nfs/dbraw/zinc/34/39/65/169343965.db2.gz GXAUULHGSGMZND-UHFFFAOYSA-N -1 0 192.170 0.984 10 0 ACAERM O=C([O-])Cc1[nH]nc2ccoc12 82403233 169343973 /nfs/dbraw/zinc/34/39/73/169343973.db2.gz SILXODQJWGUSIL-UHFFFAOYSA-N -1 0 166.136 0.783 10 0 ACAERM O=C([O-])Cc1cnc2[nH]cnc2c1 26460107 169343977 /nfs/dbraw/zinc/34/39/77/169343977.db2.gz YQSWWNOAXYMCPH-UHFFFAOYSA-N -1 0 177.163 0.585 10 0 ACAERM O=C([O-])Cc1nc(-c2ccco2)no1 20269081 169343978 /nfs/dbraw/zinc/34/39/78/169343978.db2.gz FPISCVNENXWHQG-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM O=C([O-])Cc1cnc2n1CCS2 82393335 169343990 /nfs/dbraw/zinc/34/39/90/169343990.db2.gz MKJRKMTWKPZPSP-UHFFFAOYSA-N -1 0 184.220 0.616 10 0 ACAERM O=C([O-])Cc1nc2n(n1)CCS2 82392852 169343994 /nfs/dbraw/zinc/34/39/94/169343994.db2.gz OELYXJOKGGGWDH-UHFFFAOYSA-N -1 0 185.208 0.011 10 0 ACAERM O=C([O-])Cc1csc(=O)[nH]1 33503313 169344011 /nfs/dbraw/zinc/34/40/11/169344011.db2.gz DWRAHCQFYGIIOW-UHFFFAOYSA-N -1 0 159.166 0.064 10 0 ACAERM O=C([O-])Cc1cnc2c(n1)CCC2 82397946 169344021 /nfs/dbraw/zinc/34/40/21/169344021.db2.gz MRYBALGZLQFYDC-UHFFFAOYSA-N -1 0 178.191 0.592 10 0 ACAERM O=C([O-])Cc1ccc2c(c1)OC[C@H]2O 82387627 169344039 /nfs/dbraw/zinc/34/40/39/169344039.db2.gz ICRTVIPXIDTZAL-MRVPVSSYSA-N -1 0 194.186 0.740 10 0 ACAERM O=C([O-])Cc1coccc1=O 6280 169344053 /nfs/dbraw/zinc/34/40/53/169344053.db2.gz OIYFAQRHWMVENL-UHFFFAOYSA-N -1 0 154.121 0.267 10 0 ACAERM O=C([O-])Cc1nc(CO)cs1 57904302 169344054 /nfs/dbraw/zinc/34/40/54/169344054.db2.gz VIMCZKAVJYNNCF-UHFFFAOYSA-N -1 0 173.193 0.263 10 0 ACAERM O=C([O-])Cc1nc2n(n1)CCCCC2 83280103 169344056 /nfs/dbraw/zinc/34/40/56/169344056.db2.gz CESDHGPVAFGIDR-UHFFFAOYSA-N -1 0 195.222 0.632 10 0 ACAERM O=C([O-])Cc1cccc2[nH]c(=O)[nH]c12 82389127 169344119 /nfs/dbraw/zinc/34/41/19/169344119.db2.gz QHFUXLQMJRABES-UHFFFAOYSA-N -1 0 192.174 0.483 10 0 ACAERM O=C([O-])Cc1cn2nccc2[nH]1 82404116 169344133 /nfs/dbraw/zinc/34/41/33/169344133.db2.gz YDYZKXFMERZPNR-UHFFFAOYSA-N -1 0 165.152 0.290 10 0 ACAERM O=C([O-])Cc1nc2c(s1)COCC2 36306293 169344142 /nfs/dbraw/zinc/34/41/42/169344142.db2.gz LRYSTLSJNNGYIO-UHFFFAOYSA-N -1 0 199.231 0.843 10 0 ACAERM O=C([O-])Cc1cnccc1F 35569954 169344156 /nfs/dbraw/zinc/34/41/56/169344156.db2.gz WGVDFKWAVPEGNJ-UHFFFAOYSA-N -1 0 155.128 0.848 10 0 ACAERM O=C([O-])Cc1nc2cccnc2[nH]1 20417430 169344164 /nfs/dbraw/zinc/34/41/64/169344164.db2.gz SHCCOLNEBLEONP-UHFFFAOYSA-N -1 0 177.163 0.585 10 0 ACAERM O=C([O-])Cc1cn2c(n1)OCCC2 82395503 169344247 /nfs/dbraw/zinc/34/42/47/169344247.db2.gz UIBZSSGIRHRFRJ-UHFFFAOYSA-N -1 0 182.179 0.293 10 0 ACAERM O=C([O-])Cc1ccc2c(c1)CC(=O)N2 71500906 169344257 /nfs/dbraw/zinc/34/42/57/169344257.db2.gz HOMGZHCHTKKEOR-UHFFFAOYSA-N -1 0 191.186 0.808 10 0 ACAERM O=C([O-])Cc1c[nH]c(N2CCCC2)n1 82386585 169344266 /nfs/dbraw/zinc/34/42/66/169344266.db2.gz ZECVWAGTMHLGIM-UHFFFAOYSA-N -1 0 195.222 0.637 10 0 ACAERM O=C([O-])Cc1ccn2cnnc2c1 82398476 169344279 /nfs/dbraw/zinc/34/42/79/169344279.db2.gz QZLGBRPSHLYAAK-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])Cc1c[nH]c2nc(=O)oc-2c1 82387674 169344300 /nfs/dbraw/zinc/34/43/00/169344300.db2.gz JDAMKZGLWJAERD-UHFFFAOYSA-N -1 0 194.146 0.143 10 0 ACAERM O=C([O-])Cc1cn(C2CC2)cn1 82522696 169344354 /nfs/dbraw/zinc/34/43/54/169344354.db2.gz AUBDTSXACJTWSF-UHFFFAOYSA-N -1 0 166.180 0.845 10 0 ACAERM O=C([O-])Cc1cnn(CC2CC2)c1 40538970 169344356 /nfs/dbraw/zinc/34/43/56/169344356.db2.gz KSSRFSCOCNGKIK-UHFFFAOYSA-N -1 0 180.207 0.920 10 0 ACAERM O=C([O-])Cc1ccc2[nH]c(=O)oc2c1 82388538 169344373 /nfs/dbraw/zinc/34/43/73/169344373.db2.gz QOIVQISPVHKJRY-UHFFFAOYSA-N -1 0 193.158 0.748 10 0 ACAERM O=C([O-])Cc1csc2nncn12 76860844 169344378 /nfs/dbraw/zinc/34/43/78/169344378.db2.gz NMYSOBAXKOGPLA-UHFFFAOYSA-N -1 0 183.192 0.418 10 0 ACAERM O=C([O-])Cc1nc2cc[nH]cc-2n1 45820789 169344439 /nfs/dbraw/zinc/34/44/39/169344439.db2.gz YCXWOJYZWHFZNY-UHFFFAOYSA-N -1 0 177.163 0.585 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)NCC2 82397332 169344537 /nfs/dbraw/zinc/34/45/37/169344537.db2.gz ZPFUMGHUOFSTAC-UHFFFAOYSA-N -1 0 179.179 0.072 10 0 ACAERM O=C([O-])Cn1ncc2c1CCCC2 75945247 169344540 /nfs/dbraw/zinc/34/45/40/169344540.db2.gz POHQBJZRVXKBAD-UHFFFAOYSA-N -1 0 180.207 0.847 10 0 ACAERM O=C([O-])Cn1cccc1CO 39057826 169344541 /nfs/dbraw/zinc/34/45/41/169344541.db2.gz APBCNTGXZLQLKP-UHFFFAOYSA-N -1 0 155.153 0.065 10 0 ACAERM O=C([O-])Cn1cc2c(n1)CCCC2 2944876 169344552 /nfs/dbraw/zinc/34/45/52/169344552.db2.gz CFTXYRYNAWICDE-UHFFFAOYSA-N -1 0 180.207 0.847 10 0 ACAERM O=C([O-])Cc1noc2c1CCC2 20270524 169344561 /nfs/dbraw/zinc/34/45/61/169344561.db2.gz BEWQSDXJNBJUDA-UHFFFAOYSA-N -1 0 167.164 0.790 10 0 ACAERM O=C([O-])Cc1ncnc2[nH]ccc12 44375838 169344566 /nfs/dbraw/zinc/34/45/66/169344566.db2.gz HUKJYEVWOGJGMU-UHFFFAOYSA-N -1 0 177.163 0.585 10 0 ACAERM O=C([O-])Cc1nccc2ncncc12 82391121 169344572 /nfs/dbraw/zinc/34/45/72/169344572.db2.gz BCPRVBNLTXZCAY-UHFFFAOYSA-N -1 0 189.174 0.652 10 0 ACAERM O=C([O-])Cn1cnc2cc(O)ccc21 75935276 169344574 /nfs/dbraw/zinc/34/45/74/169344574.db2.gz NPYWDONLYIWCSZ-UHFFFAOYSA-N -1 0 192.174 0.827 10 0 ACAERM O=C([O-])Cc1nccc2c1OCO2 82396202 169344609 /nfs/dbraw/zinc/34/46/09/169344609.db2.gz YCQKLJDNKMGUIC-UHFFFAOYSA-N -1 0 181.147 0.437 10 0 ACAERM O=C([O-])Cc1n[nH]c(=S)s1 33364665 169344630 /nfs/dbraw/zinc/34/46/30/169344630.db2.gz MYTWYPWDKHLWED-UHFFFAOYSA-N -1 0 176.222 0.454 10 0 ACAERM O=C([O-])N1CCNC[C@H]1C(F)(F)F 142768720 169344637 /nfs/dbraw/zinc/34/46/37/169344637.db2.gz QZBODGMOPHYUET-BYPYZUCNSA-N -1 0 198.144 0.501 10 0 ACAERM O=C([O-])Cc1ncc2ccoc2n1 82398037 169344660 /nfs/dbraw/zinc/34/46/60/169344660.db2.gz BSQXYDWWQIUMOQ-UHFFFAOYSA-N -1 0 178.147 0.850 10 0 ACAERM O=C([O-])N1CCC1 2513853 169344664 /nfs/dbraw/zinc/34/46/64/169344664.db2.gz KVVMXWRFYAGASO-UHFFFAOYSA-N -1 0 101.105 0.370 10 0 ACAERM O=C([O-])NN1CCCC1 39094973 169344694 /nfs/dbraw/zinc/34/46/94/169344694.db2.gz UKDDTAWYMJDFDJ-UHFFFAOYSA-N -1 0 130.147 0.265 10 0 ACAERM O=C([O-])[C@@H](C1CC1)N1CCCOC1=O 54523972 169344698 /nfs/dbraw/zinc/34/46/98/169344698.db2.gz LQQIZZWZWXWTGM-SSDOTTSWSA-N -1 0 199.206 0.692 10 0 ACAERM O=C([O-])Cc1nncn1C1CC1 54498521 169344707 /nfs/dbraw/zinc/34/47/07/169344707.db2.gz DGGLWZSWJSKLMS-UHFFFAOYSA-N -1 0 167.168 0.240 10 0 ACAERM O=C([O-])Cc1nccc2n[nH]cc12 82398516 169344712 /nfs/dbraw/zinc/34/47/12/169344712.db2.gz MVNAERHKESGTHD-UHFFFAOYSA-N -1 0 177.163 0.585 10 0 ACAERM O=C([O-])N1C[C@@H]2C=C[C@H]1C2 12480751 169344718 /nfs/dbraw/zinc/34/47/18/169344718.db2.gz LBQDRIPGKCMORI-RITPCOANSA-N -1 0 139.154 0.925 10 0 ACAERM O=C([O-])Cn1cc2c(n1)CCOC2 253568812 169344725 /nfs/dbraw/zinc/34/47/25/169344725.db2.gz LRJQVDXHIGTWFM-UHFFFAOYSA-N -1 0 182.179 0.040 10 0 ACAERM O=C([O-])[C@@H](C1CC1)N1CCCC1=O 54523964 169344743 /nfs/dbraw/zinc/34/47/43/169344743.db2.gz PRZBLQWFOBKZFS-MRVPVSSYSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])Cc1ncns1 82409245 169344769 /nfs/dbraw/zinc/34/47/69/169344769.db2.gz PDHSUPODSBLJIV-UHFFFAOYSA-N -1 0 144.155 0.165 10 0 ACAERM O=C([O-])Cn1cnc(-c2ccc[nH]2)c1 77275965 169344779 /nfs/dbraw/zinc/34/47/79/169344779.db2.gz ZNCSSOZOXRVXPQ-UHFFFAOYSA-N -1 0 191.190 0.963 10 0 ACAERM O=C([O-])[C@@H](C1CC1)N1CCOC1=O 54523970 169344789 /nfs/dbraw/zinc/34/47/89/169344789.db2.gz NOOIANADHRTPRZ-ZCFIWIBFSA-N -1 0 185.179 0.302 10 0 ACAERM O=C([O-])Cc1ncn2c1CCCC2 82396660 169344796 /nfs/dbraw/zinc/34/47/96/169344796.db2.gz IYQBVRWHADJUDV-UHFFFAOYSA-N -1 0 180.207 0.847 10 0 ACAERM O=C([O-])Cn1cnc(-c2ccco2)n1 71506235 169344799 /nfs/dbraw/zinc/34/47/99/169344799.db2.gz FZANFGNKNMXZTM-UHFFFAOYSA-N -1 0 193.162 0.623 10 0 ACAERM O=C([O-])[C@@H](C1CC1)n1cnnc1 54525902 169344819 /nfs/dbraw/zinc/34/48/19/169344819.db2.gz XRYNLUQLOHALDX-ZCFIWIBFSA-N -1 0 167.168 0.314 10 0 ACAERM O=C([O-])Cn1c2c([nH]c1=O)CCCC2 76094970 169344829 /nfs/dbraw/zinc/34/48/29/169344829.db2.gz CALDDMAVCOLITM-UHFFFAOYSA-N -1 0 196.206 0.552 10 0 ACAERM O=C([O-])Cc1nnnn1C1CCCC1 62494501 169344849 /nfs/dbraw/zinc/34/48/49/169344849.db2.gz SLWVBTXXFHQBSV-UHFFFAOYSA-N -1 0 196.210 0.415 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)CCC2 82529495 169344875 /nfs/dbraw/zinc/34/48/75/169344875.db2.gz RPVSTYXZQPUZSG-UHFFFAOYSA-N -1 0 178.191 0.592 10 0 ACAERM O=C([O-])Cc1nonc1C1CC1 82402230 169344887 /nfs/dbraw/zinc/34/48/87/169344887.db2.gz CVXDWFWANLYHQP-UHFFFAOYSA-N -1 0 168.152 0.574 10 0 ACAERM O=C([O-])Cc1snc2cncnc12 82386814 169344907 /nfs/dbraw/zinc/34/49/07/169344907.db2.gz ZDCSKAPJXVTUIP-UHFFFAOYSA-N -1 0 195.203 0.713 10 0 ACAERM O=C([O-])[C@@H](C1CC1)N1CCCCC1=O 54523966 169344934 /nfs/dbraw/zinc/34/49/34/169344934.db2.gz WJHQXAVLMMDSAZ-SECBINFHSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])Cn1c2c(sc1=O)CCC2 21949096 169344939 /nfs/dbraw/zinc/34/49/39/169344939.db2.gz LENXLQZZJMMUHV-UHFFFAOYSA-N -1 0 199.231 0.483 10 0 ACAERM O=C([O-])Cc1noc2ncccc12 75568173 169344942 /nfs/dbraw/zinc/34/49/42/169344942.db2.gz VWANQWLUBLFPSV-UHFFFAOYSA-N -1 0 178.147 0.850 10 0 ACAERM O=C([O-])Cn1cnc2cccnc21 79824046 169344943 /nfs/dbraw/zinc/34/49/43/169344943.db2.gz HBVDRMMZRVBMKU-UHFFFAOYSA-N -1 0 177.163 0.516 10 0 ACAERM O=C([O-])Cn1nnnc1-c1ccco1 14026 169344974 /nfs/dbraw/zinc/34/49/74/169344974.db2.gz FMFXEXGOTDXGGX-UHFFFAOYSA-N -1 0 194.150 0.018 10 0 ACAERM O=C([O-])Cc1ncco1 20417409 169344995 /nfs/dbraw/zinc/34/49/95/169344995.db2.gz XUVVPUSARWFTRS-UHFFFAOYSA-N -1 0 127.099 0.302 10 0 ACAERM O=C([O-])Cn1cnc(-c2cc[nH]c2)c1 71500930 169345023 /nfs/dbraw/zinc/34/50/23/169345023.db2.gz KMSOIQXGOOZGJI-UHFFFAOYSA-N -1 0 191.190 0.963 10 0 ACAERM O=C([O-])Cc1nccc2ocnc12 82398029 169345047 /nfs/dbraw/zinc/34/50/47/169345047.db2.gz WSSKHJHTTKMNMJ-UHFFFAOYSA-N -1 0 178.147 0.850 10 0 ACAERM O=C([O-])Cn1ncc2c1CCCC2=O 82823558 169345049 /nfs/dbraw/zinc/34/50/49/169345049.db2.gz JHQASTWWEPRBDI-UHFFFAOYSA-N -1 0 194.190 0.487 10 0 ACAERM O=C([O-])N1CCC(O)CC1 39058895 169345062 /nfs/dbraw/zinc/34/50/62/169345062.db2.gz OHZUEFKOZYWUFF-UHFFFAOYSA-N -1 0 145.158 0.121 10 0 ACAERM O=C([O-])Nc1ncccn1 39052740 169345075 /nfs/dbraw/zinc/34/50/75/169345075.db2.gz VSCGRMUDBNQJNB-UHFFFAOYSA-N -1 0 139.114 0.567 10 0 ACAERM O=C([O-])Cn1cc(Cl)ccc1=O 5426235 169345079 /nfs/dbraw/zinc/34/50/79/169345079.db2.gz DJLIZUVIYDKFBV-UHFFFAOYSA-N -1 0 187.582 0.586 10 0 ACAERM O=C([O-])N1C[C@H]2C=C[C@@H]1C2 12480757 169345090 /nfs/dbraw/zinc/34/50/90/169345090.db2.gz LBQDRIPGKCMORI-NTSWFWBYSA-N -1 0 139.154 0.925 10 0 ACAERM O=C([O-])Cc1[nH]ccc2ncnc1-2 74307708 169345117 /nfs/dbraw/zinc/34/51/17/169345117.db2.gz NYIAQGBRIZQUHY-UHFFFAOYSA-N -1 0 177.163 0.585 10 0 ACAERM O=C([O-])Cc1nnc2c(n1)CCCC2 82530675 169345140 /nfs/dbraw/zinc/34/51/40/169345140.db2.gz YLEXXYZIWGZXGJ-UHFFFAOYSA-N -1 0 193.206 0.378 10 0 ACAERM O=C([O-])CN1C(=O)N=C2CCCNC21 76131537 169345145 /nfs/dbraw/zinc/34/51/45/169345145.db2.gz ZWGIXAOSBUJSKZ-UHFFFAOYSA-N -1 0 197.194 0.031 10 0 ACAERM O=C([O-])[C@@H](C1CC1)N1CCCNC1=O 54523974 169345159 /nfs/dbraw/zinc/34/51/59/169345159.db2.gz VSAJYSYATFYYRD-SSDOTTSWSA-N -1 0 198.222 0.265 10 0 ACAERM O=C([O-])Cc1ncc2n1CCCC2 82396557 169345163 /nfs/dbraw/zinc/34/51/63/169345163.db2.gz KEQWPGLASZELER-UHFFFAOYSA-N -1 0 180.207 0.847 10 0 ACAERM O=C([O-])Cn1cc(-n2cccc2)cn1 38030662 169345178 /nfs/dbraw/zinc/34/51/78/169345178.db2.gz SSTBVNSKXLTPHK-UHFFFAOYSA-N -1 0 191.190 0.758 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1C(F)(F)F 142768537 169345224 /nfs/dbraw/zinc/34/52/24/169345224.db2.gz QZBODGMOPHYUET-SCSAIBSYSA-N -1 0 198.144 0.501 10 0 ACAERM O=C([O-])Cn1nnnc1C1CCC1 62467599 169345269 /nfs/dbraw/zinc/34/52/69/169345269.db2.gz AENUJVZWKOSGDQ-UHFFFAOYSA-N -1 0 182.183 0.025 10 0 ACAERM O=C([O-])N1CCCC1 34027300 169345270 /nfs/dbraw/zinc/34/52/70/169345270.db2.gz NYCVCXMSZNOGDH-UHFFFAOYSA-N -1 0 115.132 0.760 10 0 ACAERM O=C([O-])Cn1c(=O)oc2ncccc21 74330479 169345284 /nfs/dbraw/zinc/34/52/84/169345284.db2.gz SBCXQLYNFLHANW-UHFFFAOYSA-N -1 0 194.146 0.074 10 0 ACAERM O=C([O-])Cn1nnnc1-c1ccoc1 33899992 169345288 /nfs/dbraw/zinc/34/52/88/169345288.db2.gz MGLIGCVAVAXTJW-UHFFFAOYSA-N -1 0 194.150 0.018 10 0 ACAERM O=C([O-])Cc1noc(-c2ccco2)n1 19682150 169345296 /nfs/dbraw/zinc/34/52/96/169345296.db2.gz FHDNRUJBKGKZTD-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM O=C([O-])Cc1nonc1C(F)(F)F 82386126 169345305 /nfs/dbraw/zinc/34/53/05/169345305.db2.gz JYXKYZSUZDKHCP-UHFFFAOYSA-N -1 0 196.084 0.716 10 0 ACAERM O=C([O-])Cc1nccc2c[nH]nc12 82398515 169345351 /nfs/dbraw/zinc/34/53/51/169345351.db2.gz OSRKCMZWNRJBBP-UHFFFAOYSA-N -1 0 177.163 0.585 10 0 ACAERM O=C([O-])Cn1c(=O)oc2cccnc21 36243877 169345352 /nfs/dbraw/zinc/34/53/52/169345352.db2.gz QLNJDJYSSDETEV-UHFFFAOYSA-N -1 0 194.146 0.074 10 0 ACAERM O=C([O-])Cc1nnc(N2CCCC2)o1 82531076 169345353 /nfs/dbraw/zinc/34/53/53/169345353.db2.gz YWMRIBLDQNNCLZ-UHFFFAOYSA-N -1 0 197.194 0.297 10 0 ACAERM O=C([O-])Cn1ncc2cc(O)ccc21 75937480 169345364 /nfs/dbraw/zinc/34/53/64/169345364.db2.gz FUXUZODPXWORQA-UHFFFAOYSA-N -1 0 192.174 0.827 10 0 ACAERM O=C([O-])Cc1ncn2ncccc12 82398478 169345387 /nfs/dbraw/zinc/34/53/87/169345387.db2.gz LMMYQRHJFBDQRI-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])Cc1nccc2c1CCO2 82397401 169345389 /nfs/dbraw/zinc/34/53/89/169345389.db2.gz MNZNEQJONKOJEK-UHFFFAOYSA-N -1 0 179.175 0.644 10 0 ACAERM O=C([O-])Cc1nccc2ncoc12 82398030 169345397 /nfs/dbraw/zinc/34/53/97/169345397.db2.gz RFBZJSGEDJRKKW-UHFFFAOYSA-N -1 0 178.147 0.850 10 0 ACAERM O=C([O-])Cn1ncc2c1CCS2 96675837 169345406 /nfs/dbraw/zinc/34/54/06/169345406.db2.gz IQGNRLFFXOQQKS-UHFFFAOYSA-N -1 0 184.220 0.616 10 0 ACAERM O=C([O-])Cc1ncc2c(n1)CCCC2 82388867 169345417 /nfs/dbraw/zinc/34/54/17/169345417.db2.gz XCXBSPUIGKUNPS-UHFFFAOYSA-N -1 0 192.218 0.983 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1C=CCCC1 75542572 169345580 /nfs/dbraw/zinc/34/55/80/169345580.db2.gz PHVLAQXVAZIVQC-RQJHMYQMSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@@H]1C=CC=CO1 34085684 169345584 /nfs/dbraw/zinc/34/55/84/169345584.db2.gz QFZTUWOWMRNMAH-YFKPBYRVSA-N -1 0 126.111 0.540 10 0 ACAERM O=C([O-])[C@@H]1C(=O)O[C@@H]1c1ccccc1 1628345 169345617 /nfs/dbraw/zinc/34/56/17/169345617.db2.gz WTXYKKPMRNZUNZ-HTQZYQBOSA-N -1 0 192.170 0.985 10 0 ACAERM O=C([O-])[C@@H](O)C1=CCCCC1 62715834 169345619 /nfs/dbraw/zinc/34/56/19/169345619.db2.gz DMJDGSYFXJOVEB-ZETCQYMHSA-N -1 0 156.181 0.932 10 0 ACAERM O=C([O-])[C@@H]1C=CCC[C@H]1O 34224485 169345624 /nfs/dbraw/zinc/34/56/24/169345624.db2.gz GOEJTGBGHBQFPD-PHDIDXHHSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@@H]1C=CCS1 75523795 169345661 /nfs/dbraw/zinc/34/56/61/169345661.db2.gz SNDJZCXHJRYPTQ-BYPYZUCNSA-N -1 0 130.168 0.743 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc(O)cc1F 76163322 169345686 /nfs/dbraw/zinc/34/56/86/169345686.db2.gz JPLUSAHBAAJHGU-ZETCQYMHSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2[nH]cnc2c1 74271034 169345710 /nfs/dbraw/zinc/34/57/10/169345710.db2.gz YRBVKBTWJRFRHK-QMMMGPOBSA-N -1 0 192.174 0.681 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N(CC2CCC2)C1 37179190 169345721 /nfs/dbraw/zinc/34/57/21/169345721.db2.gz FCWWXTHOJLOIGO-MRVPVSSYSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])[C@@H](O)c1ncc2n1CCCC2 76163568 169345734 /nfs/dbraw/zinc/34/57/34/169345734.db2.gz XKWLGTRYXYADGX-ZETCQYMHSA-N -1 0 196.206 0.337 10 0 ACAERM O=C([O-])[C@@H]1C(=O)OC12CCCCC2 2041955 169345749 /nfs/dbraw/zinc/34/57/49/169345749.db2.gz UOBVBMUBMOEDCJ-ZCFIWIBFSA-N -1 0 184.191 0.947 10 0 ACAERM O=C([O-])[C@@H](O)Cc1cccnc1F 76164257 169345753 /nfs/dbraw/zinc/34/57/53/169345753.db2.gz XVZNJAAEUSWYFV-LURJTMIESA-N -1 0 185.154 0.209 10 0 ACAERM O=C([O-])[C@@H](O)Cc1ccncc1 32006423 169345768 /nfs/dbraw/zinc/34/57/68/169345768.db2.gz WYHKHGURSPTCTH-ZETCQYMHSA-N -1 0 167.164 0.070 10 0 ACAERM O=C([O-])[C@@H](O)n1cc(Cl)cn1 75566966 169345809 /nfs/dbraw/zinc/34/58/09/169345809.db2.gz YBKOSSAUIDGOKP-SCSAIBSYSA-N -1 0 176.559 0.112 10 0 ACAERM O=C([O-])[C@@H](O)c1ncccc1F 76163430 169345811 /nfs/dbraw/zinc/34/58/11/169345811.db2.gz KRBWXLSPYCESMK-LURJTMIESA-N -1 0 171.127 0.339 10 0 ACAERM O=C([O-])[C@@H](O)c1cccnc1F 76163432 169345822 /nfs/dbraw/zinc/34/58/22/169345822.db2.gz RQUTVLOQCWJWOO-YFKPBYRVSA-N -1 0 171.127 0.339 10 0 ACAERM O=C([O-])[C@@H](Nc1ncccn1)C1CC1 54522080 169345846 /nfs/dbraw/zinc/34/58/46/169345846.db2.gz NXOKIMLWIFWLCA-ZETCQYMHSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CC=CCC1 14619208 169345859 /nfs/dbraw/zinc/34/58/59/169345859.db2.gz LXWUNTAANSNEGB-BQBZGAKWSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc(O)c(F)c1 76163938 169345862 /nfs/dbraw/zinc/34/58/62/169345862.db2.gz BZCYLXSPZDVOQB-ZETCQYMHSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@@H](O)c1ccns1 73657725 169345871 /nfs/dbraw/zinc/34/58/71/169345871.db2.gz NTQHABWQNWEMCK-BYPYZUCNSA-N -1 0 159.166 0.261 10 0 ACAERM O=C([O-])[C@@H](O)c1nc2ccccc2[nH]1 76163566 169345888 /nfs/dbraw/zinc/34/58/88/169345888.db2.gz OOBNWHHMUFGRTJ-ZETCQYMHSA-N -1 0 192.174 0.681 10 0 ACAERM O=C([O-])[C@@H](O)Cc1ccccc1O 13536561 169345896 /nfs/dbraw/zinc/34/58/96/169345896.db2.gz HXQBZGMVGIDZAJ-QMMMGPOBSA-N -1 0 182.175 0.380 10 0 endogenous,in-man ACAERM O=C([O-])[C@@H](O)c1cc[nH]c1 82522331 169345903 /nfs/dbraw/zinc/34/59/03/169345903.db2.gz QGLKPVPOOCPUPK-YFKPBYRVSA-N -1 0 141.126 0.133 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1C=CCCC1 75542569 169345934 /nfs/dbraw/zinc/34/59/34/169345934.db2.gz PHVLAQXVAZIVQC-BQBZGAKWSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@@H](Nc1ccncn1)C1CC1 54521862 169346003 /nfs/dbraw/zinc/34/60/03/169346003.db2.gz YMNWTZIDGHJNQV-QMMMGPOBSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])[C@@H](O)c1cc(Cl)no1 75568074 169346019 /nfs/dbraw/zinc/34/60/19/169346019.db2.gz YPNRZIYYGYVHCC-BYPYZUCNSA-N -1 0 177.543 0.446 10 0 ACAERM O=C([O-])[C@@H](O)c1cc(F)ccc1O 76163320 169346026 /nfs/dbraw/zinc/34/60/26/169346026.db2.gz UWZFOLJDVYGDSX-ZETCQYMHSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@@H]1C=CCC[C@@H]1O 34224484 169346059 /nfs/dbraw/zinc/34/60/59/169346059.db2.gz GOEJTGBGHBQFPD-RITPCOANSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@@H]1C=C[C@H]2CC(=O)[C@H]21 39066278 169346060 /nfs/dbraw/zinc/34/60/60/169346060.db2.gz PTWXMNMESITOJO-HBPOCXIASA-N -1 0 152.149 0.462 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc[nH]1 77260282 169346070 /nfs/dbraw/zinc/34/60/70/169346070.db2.gz SYSMKLNPFYRKMC-YFKPBYRVSA-N -1 0 141.126 0.133 10 0 ACAERM O=C([O-])[C@@H](O)c1ccccc1CO 75575848 169346132 /nfs/dbraw/zinc/34/61/32/169346132.db2.gz IRKQZFQQEWMCPY-QMMMGPOBSA-N -1 0 182.175 0.297 10 0 ACAERM O=C([O-])[C@@H](O)c1ncc2ccccn12 76163564 169346140 /nfs/dbraw/zinc/34/61/40/169346140.db2.gz SJBPMNVQPPPYMJ-ZETCQYMHSA-N -1 0 192.174 0.452 10 0 ACAERM O=C([O-])[C@@H](O)c1ccncc1 70453183 169346148 /nfs/dbraw/zinc/34/61/48/169346148.db2.gz QQVNZMRACHLOMA-LURJTMIESA-N -1 0 153.137 0.200 10 0 ACAERM O=C([O-])[C@@H](O)c1nc2ccccc2o1 76163448 169346162 /nfs/dbraw/zinc/34/61/62/169346162.db2.gz JINICJQESNEIFJ-ZETCQYMHSA-N -1 0 193.158 0.946 10 0 ACAERM O=C([O-])[C@@H](Nc1cnccn1)C1CC1 54522076 169346165 /nfs/dbraw/zinc/34/61/65/169346165.db2.gz ZQMCZYCHMXSCTN-QMMMGPOBSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])[C@@H]1C=Cn2nccc2N1 95929975 169346173 /nfs/dbraw/zinc/34/61/73/169346173.db2.gz RMZUKPVREXISIC-YFKPBYRVSA-N -1 0 165.152 0.233 10 0 ACAERM O=C([O-])[C@@H]1C(=O)O[C@H]1c1ccccc1 1628344 169346227 /nfs/dbraw/zinc/34/62/27/169346227.db2.gz WTXYKKPMRNZUNZ-SFYZADRCSA-N -1 0 192.170 0.985 10 0 ACAERM O=C([O-])[C@@H]1C=Nc2cccnc2[C@H]1O 117491327 169346243 /nfs/dbraw/zinc/34/62/43/169346243.db2.gz SYDHELDZKAZSGL-XRGYYRRGSA-N -1 0 192.174 0.532 10 0 ACAERM O=C([O-])[C@@H]1C=CSC1 75523797 169346262 /nfs/dbraw/zinc/34/62/62/169346262.db2.gz RJGUXNURKJBMKJ-SCSAIBSYSA-N -1 0 130.168 0.948 10 0 ACAERM O=C([O-])[C@@H](O)Cc1ncccc1F 76164255 169346283 /nfs/dbraw/zinc/34/62/83/169346283.db2.gz QWAFGLJOXTZOOJ-ZETCQYMHSA-N -1 0 185.154 0.209 10 0 ACAERM O=C([O-])[C@@H]1C=COC1 104730625 169346289 /nfs/dbraw/zinc/34/62/89/169346289.db2.gz CIPBDSBNZNCYGX-SCSAIBSYSA-N -1 0 114.100 0.231 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CC=CCC1 14619210 169346311 /nfs/dbraw/zinc/34/63/11/169346311.db2.gz LXWUNTAANSNEGB-RQJHMYQMSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@@H](O)n1nnc2ccccc21 5520986 169346344 /nfs/dbraw/zinc/34/63/44/169346344.db2.gz UCTFNRBYFAEGOT-SSDOTTSWSA-N -1 0 193.162 0.007 10 0 ACAERM O=C([O-])[C@@H]1C=Cc2ncccc2O1 90693857 169346352 /nfs/dbraw/zinc/34/63/52/169346352.db2.gz CYPWQTIBKAJPNS-QMMMGPOBSA-N -1 0 177.159 0.940 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2ncoc2c1 77277492 169346375 /nfs/dbraw/zinc/34/63/75/169346375.db2.gz GTCBYTFWHJZKRH-QMMMGPOBSA-N -1 0 193.158 0.946 10 0 ACAERM O=C([O-])[C@@H](O)c1nccs1 76163302 169346384 /nfs/dbraw/zinc/34/63/84/169346384.db2.gz MJBREQMIQRLXFB-VKHMYHEASA-N -1 0 159.166 0.261 10 0 ACAERM O=C([O-])[C@@H]1C=Nc2cccnc2[C@@H]1O 117491325 169346392 /nfs/dbraw/zinc/34/63/92/169346392.db2.gz SYDHELDZKAZSGL-SVGQVSJJSA-N -1 0 192.174 0.532 10 0 ACAERM O=C([O-])[C@@H]1CCCO[C@H]1c1cc[nH]n1 299805530 169346539 /nfs/dbraw/zinc/34/65/39/169346539.db2.gz SICFKMISRLQNQB-HTRCEHHLSA-N -1 0 196.206 0.962 10 0 ACAERM O=C([O-])[C@@H]1CCCN1c1cncnc1 82713224 169346597 /nfs/dbraw/zinc/34/65/97/169346597.db2.gz JHLOTKNHWYVVEM-QMMMGPOBSA-N -1 0 193.206 0.530 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N2CCCC[C@@H]12 82385228 169346598 /nfs/dbraw/zinc/34/65/98/169346598.db2.gz CWFBMCBZTDMKRK-SFYZADRCSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N2CCC[C@H]12 82401602 169346644 /nfs/dbraw/zinc/34/66/44/169346644.db2.gz DGZREQKRXXATKQ-PHDIDXHHSA-N -1 0 169.180 0.082 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N1Cl 5133392 169346679 /nfs/dbraw/zinc/34/66/79/169346679.db2.gz VIXYGCPHYDRYKT-VKHMYHEASA-N -1 0 163.560 0.216 10 0 ACAERM O=C([O-])[C@@H]1CC=CC=N1 38212553 169346686 /nfs/dbraw/zinc/34/66/86/169346686.db2.gz DGQNOLWZUGAMFT-YFKPBYRVSA-N -1 0 125.127 0.470 10 0 ACAERM O=C([O-])[C@@H]1CCCN1C(=O)NC1CC1 19979683 169346702 /nfs/dbraw/zinc/34/67/02/169346702.db2.gz YMSQOBXQAQBGNE-ZETCQYMHSA-N -1 0 198.222 0.407 10 0 ACAERM O=C([O-])[C@@H]1CC=CC[C@H]1c1nc[nH]n1 42041183 169346747 /nfs/dbraw/zinc/34/67/47/169346747.db2.gz FPQPIIJTELWILI-RNFRBKRXSA-N -1 0 193.206 0.939 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]2COC(=O)N12 75576798 169346776 /nfs/dbraw/zinc/34/67/76/169346776.db2.gz WVGYEOAQEFOVKO-RITPCOANSA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])[C@@H]1CCCc2c1[nH][nH]c2=O 26441262 169346787 /nfs/dbraw/zinc/34/67/87/169346787.db2.gz KIIRLCXWKTUTBQ-RXMQYKEDSA-N -1 0 182.179 0.620 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N2CCCC[C@H]12 82385229 169346792 /nfs/dbraw/zinc/34/67/92/169346792.db2.gz CWFBMCBZTDMKRK-HTQZYQBOSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1SCCO 62766168 169346820 /nfs/dbraw/zinc/34/68/20/169346820.db2.gz ZHGJJHHWVQZPKK-RNFRBKRXSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N2CCC[C@@H]12 82401603 169346829 /nfs/dbraw/zinc/34/68/29/169346829.db2.gz DGZREQKRXXATKQ-RITPCOANSA-N -1 0 169.180 0.082 10 0 ACAERM O=C([O-])[C@@H]1CC=C[C@H](O)C1 13546022 169346856 /nfs/dbraw/zinc/34/68/56/169346856.db2.gz CNPPQIVHKLYCGG-RITPCOANSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1SCCO 62766170 169346865 /nfs/dbraw/zinc/34/68/65/169346865.db2.gz ZHGJJHHWVQZPKK-RQJHMYQMSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])[C@@H]1CCC=C[C@@H]1O 13548616 169346867 /nfs/dbraw/zinc/34/68/67/169346867.db2.gz HYGQOLMSLQNJMT-RITPCOANSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N(C2CCC2)C1 52214102 169346870 /nfs/dbraw/zinc/34/68/70/169346870.db2.gz WNSWUJYCCKTWSV-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@@H]1CC=C[C@@H](O)C1 13547180 169346876 /nfs/dbraw/zinc/34/68/76/169346876.db2.gz CNPPQIVHKLYCGG-PHDIDXHHSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@@H]1CCN(C(=O)NC2CC2)C1 62119607 169346889 /nfs/dbraw/zinc/34/68/89/169346889.db2.gz UPBDCISMKUITJO-ZCFIWIBFSA-N -1 0 198.222 0.265 10 0 ACAERM O=C([O-])[C@@H]1CC=CC[C@@H]1c1nc[nH]n1 42041186 169346900 /nfs/dbraw/zinc/34/69/00/169346900.db2.gz FPQPIIJTELWILI-NKWVEPMBSA-N -1 0 193.206 0.939 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N2CCCC[C@H]12 82394451 169346913 /nfs/dbraw/zinc/34/69/13/169346913.db2.gz LGFQENGWOYYMNZ-RNFRBKRXSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1n1cncn1 62757365 169346934 /nfs/dbraw/zinc/34/69/34/169346934.db2.gz UUGWELLHCVVNPE-RQJHMYQMSA-N -1 0 181.195 0.704 10 0 ACAERM O=C([O-])[C@@H]1CCCc2cncnc21 82397935 169346953 /nfs/dbraw/zinc/34/69/53/169346953.db2.gz WLDXSHHMYYPAJI-SSDOTTSWSA-N -1 0 178.191 0.981 10 0 ACAERM O=C([O-])[C@@H]1CCCN1Cc1ncno1 35303399 169346961 /nfs/dbraw/zinc/34/69/61/169346961.db2.gz AEKTWNXZUUSLCX-LURJTMIESA-N -1 0 197.194 0.119 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1[NH+]1CCOCC1 62750031 169347031 /nfs/dbraw/zinc/34/70/31/169347031.db2.gz NQLZIMNDUXTXHB-RKDXNWHRSA-N -1 0 199.250 0.572 10 0 ACAERM O=C([O-])[C@@H]1CC=C[C@@H]2CCOC(=O)N21 32134510 169347035 /nfs/dbraw/zinc/34/70/35/169347035.db2.gz PNLMXQWHTXNQJZ-RQJHMYQMSA-N -1 0 197.190 0.610 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N(c2ccc[nH]2)C1 77278616 169347046 /nfs/dbraw/zinc/34/70/46/169347046.db2.gz LUABEGKXEFIPFV-ZCFIWIBFSA-N -1 0 194.190 0.452 10 0 ACAERM O=C([O-])[C@@H]1CC(C2CC2)=NO1 51690934 169347072 /nfs/dbraw/zinc/34/70/72/169347072.db2.gz MCCBPKHVYWIUHB-LURJTMIESA-N -1 0 155.153 0.626 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N2CCCC[C@@H]12 82394449 169347097 /nfs/dbraw/zinc/34/70/97/169347097.db2.gz LGFQENGWOYYMNZ-RQJHMYQMSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]2CCNC(=O)[C@H]21 36294360 169347099 /nfs/dbraw/zinc/34/70/99/169347099.db2.gz ITWQBYMFKOVAIT-XLPZGREQSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])[C@@H]1CC=C[C@H]2CCOC(=O)N12 32134513 169347101 /nfs/dbraw/zinc/34/71/01/169347101.db2.gz PNLMXQWHTXNQJZ-BQBZGAKWSA-N -1 0 197.190 0.610 10 0 ACAERM O=C([O-])[C@@H]1CCC(=S)N1 34290209 169347127 /nfs/dbraw/zinc/34/71/27/169347127.db2.gz SBAXTNNTHGLNJX-VKHMYHEASA-N -1 0 145.183 0.150 10 0 ACAERM O=C([O-])[C@@H]1CCC=C[C@H]1O 75528480 169347135 /nfs/dbraw/zinc/34/71/35/169347135.db2.gz HYGQOLMSLQNJMT-PHDIDXHHSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1n1cncn1 62757364 169347171 /nfs/dbraw/zinc/34/71/71/169347171.db2.gz UUGWELLHCVVNPE-RNFRBKRXSA-N -1 0 181.195 0.704 10 0 ACAERM O=C([O-])[C@@H]1CCCN1C(=O)CF 39054844 169347192 /nfs/dbraw/zinc/34/71/92/169347192.db2.gz PIBMPLCFPFTJKC-YFKPBYRVSA-N -1 0 175.159 0.032 10 0 ACAERM O=C([O-])[C@@H]1CCCN1Cc1ncon1 35300659 169347208 /nfs/dbraw/zinc/34/72/08/169347208.db2.gz NGBNOBWRXTWVEW-LURJTMIESA-N -1 0 197.194 0.119 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N(c2cc[nH]c2)C1 77278624 169347217 /nfs/dbraw/zinc/34/72/17/169347217.db2.gz QZIKXZZKGRIHPO-ZCFIWIBFSA-N -1 0 194.190 0.452 10 0 ACAERM O=C([O-])[C@@H]1CCCC[C@@H]1CO 104369949 169347218 /nfs/dbraw/zinc/34/72/18/169347218.db2.gz SHDCPKOVNWRERY-RNFRBKRXSA-N -1 0 158.197 0.870 10 0 in-vitro ACAERM O=C([O-])[C@@H]1CCCCN1[N+](=O)[O-] 31343159 169347246 /nfs/dbraw/zinc/34/72/46/169347246.db2.gz NVNPOFYSSSAIFL-YFKPBYRVSA-N -1 0 174.156 0.117 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]2COC(=O)N21 75576799 169347299 /nfs/dbraw/zinc/34/72/99/169347299.db2.gz WVGYEOAQEFOVKO-WDSKDSINSA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N1C1CC1 49452956 169347304 /nfs/dbraw/zinc/34/73/04/169347304.db2.gz KBBDOLFEYYQZMD-LURJTMIESA-N -1 0 169.180 0.224 10 0 ACAERM O=C([O-])[C@@H]1CCCc2nonc21 82402225 169347313 /nfs/dbraw/zinc/34/73/13/169347313.db2.gz UAOOWIGWMPGOFA-SCSAIBSYSA-N -1 0 168.152 0.574 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]2CCNC(=O)[C@H]21 36294358 169347329 /nfs/dbraw/zinc/34/73/29/169347329.db2.gz ITWQBYMFKOVAIT-BWZBUEFSSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])[C@@H]1CCCC[C@H]1CO 90697480 169347343 /nfs/dbraw/zinc/34/73/43/169347343.db2.gz SHDCPKOVNWRERY-NKWVEPMBSA-N -1 0 158.197 0.870 10 0 in-vitro ACAERM O=C([O-])[C@@H]1CCCN1c1ccncn1 58431064 169347379 /nfs/dbraw/zinc/34/73/79/169347379.db2.gz NHVYXNXFTNJONW-ZETCQYMHSA-N -1 0 193.206 0.530 10 0 ACAERM O=C([O-])[C@@H]1CCCC=N1 895235 169347395 /nfs/dbraw/zinc/34/73/95/169347395.db2.gz CSDPVAKVEWETFG-YFKPBYRVSA-N -1 0 127.143 0.694 10 0 endogenous,in-man ACAERM O=C([O-])[C@@H]1CCC(=O)N(CC2CC2)C1 20441180 169347398 /nfs/dbraw/zinc/34/73/98/169347398.db2.gz QDYUOCYBJOYXSQ-MRVPVSSYSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])[C@@H]1CC(=O)N1c1ccccc1 104843639 169347403 /nfs/dbraw/zinc/34/74/03/169347403.db2.gz OPDJXDRQUSGPAH-QMMMGPOBSA-N -1 0 191.186 0.877 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](C(F)F)N1 71372305 169347483 /nfs/dbraw/zinc/34/74/83/169347483.db2.gz FYMKVSAJROXBRX-DMTCNVIQSA-N -1 0 165.139 0.457 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](Cn2cccn2)O1 51394418 169347642 /nfs/dbraw/zinc/34/76/42/169347642.db2.gz IWBGEIABNOKMAG-SFYZADRCSA-N -1 0 196.206 0.515 10 0 ACAERM O=C([O-])[C@@H]1CCN1Cc1ccco1 6472879 169347836 /nfs/dbraw/zinc/34/78/36/169347836.db2.gz KUIJZDKZRXGSQM-QMMMGPOBSA-N -1 0 181.191 0.939 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](CO)C1 45815072 169347911 /nfs/dbraw/zinc/34/79/11/169347911.db2.gz QNDIWYIEKILLJE-PHDIDXHHSA-N -1 0 144.170 0.480 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@]12CCCO2 205335677 169347960 /nfs/dbraw/zinc/34/79/60/169347960.db2.gz LCHVEYULKVCCQV-POYBYMJQSA-N -1 0 172.180 0.614 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](Cn2ccnc2)O1 51394425 169347986 /nfs/dbraw/zinc/34/79/86/169347986.db2.gz OWYYMPXFSBJXHQ-YUMQZZPRSA-N -1 0 196.206 0.515 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](C(F)F)N1 71372303 169347988 /nfs/dbraw/zinc/34/79/88/169347988.db2.gz FYMKVSAJROXBRX-IMJSIDKUSA-N -1 0 165.139 0.457 10 0 ACAERM O=C([O-])[C@@H]1CCc2n[nH]cc21 82407856 169348000 /nfs/dbraw/zinc/34/80/00/169348000.db2.gz LFTGZZHTUFVQNW-SCSAIBSYSA-N -1 0 152.153 0.524 10 0 ACAERM O=C([O-])[C@@H]1CCC2NC(=S)N=C2C1 76127415 169348035 /nfs/dbraw/zinc/34/80/35/169348035.db2.gz IUMYLPXTIRFMSN-SCSAIBSYSA-N -1 0 198.247 0.888 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@@]12CCCO2 205335688 169348044 /nfs/dbraw/zinc/34/80/44/169348044.db2.gz LCHVEYULKVCCQV-XPUUQOCRSA-N -1 0 172.180 0.614 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2C=CCC(=O)N21 36404498 169348063 /nfs/dbraw/zinc/34/80/63/169348063.db2.gz CVRVWNFVABGGKQ-RQJHMYQMSA-N -1 0 181.191 0.391 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](F)N1 117491381 169348072 /nfs/dbraw/zinc/34/80/72/169348072.db2.gz ZFZPFYRFNKJZCM-IUYQGCFVSA-N -1 0 133.122 0.119 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](Cn2cccn2)O1 51394417 169348079 /nfs/dbraw/zinc/34/80/79/169348079.db2.gz IWBGEIABNOKMAG-YUMQZZPRSA-N -1 0 196.206 0.515 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2C=CCC(=O)N12 210318239 169348092 /nfs/dbraw/zinc/34/80/92/169348092.db2.gz CVRVWNFVABGGKQ-BQBZGAKWSA-N -1 0 181.191 0.391 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](F)N1 117491379 169348152 /nfs/dbraw/zinc/34/81/52/169348152.db2.gz ZFZPFYRFNKJZCM-IMJSIDKUSA-N -1 0 133.122 0.119 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2O[C@H]2C1 38665200 169348171 /nfs/dbraw/zinc/34/81/71/169348171.db2.gz OXQXGKNECHBVMO-PBXRRBTRSA-N -1 0 142.154 0.639 10 0 ACAERM O=C([O-])[C@@H]1CCN(c2ccncn2)C1 62133008 169348197 /nfs/dbraw/zinc/34/81/97/169348197.db2.gz QNKJAJRPGSJOBG-SSDOTTSWSA-N -1 0 193.206 0.388 10 0 ACAERM O=C([O-])[C@@H]1CCN(C2CCCC2)C1=O 11890547 169348308 /nfs/dbraw/zinc/34/83/08/169348308.db2.gz NSWRQNZGVGNWHM-MRVPVSSYSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@@H]1CCc2nonc21 82407168 169348410 /nfs/dbraw/zinc/34/84/10/169348410.db2.gz XHGXHZBZERAJGQ-GSVOUGTGSA-N -1 0 154.125 0.184 10 0 ACAERM O=C([O-])[C@@H]1CN(c2ccccc2)C1=O 105866591 169348455 /nfs/dbraw/zinc/34/84/55/169348455.db2.gz TUCYQXMAIHQKPZ-MRVPVSSYSA-N -1 0 191.186 0.734 10 0 ACAERM O=C([O-])[C@@H]1CN(C2CCCC2)C1=O 82529774 169348456 /nfs/dbraw/zinc/34/84/56/169348456.db2.gz BSBPMPICFNDIAB-SSDOTTSWSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](c2ccccc2)N1 139091002 169348477 /nfs/dbraw/zinc/34/84/77/169348477.db2.gz FZYLBQNROCPKPL-DTWKUNHWSA-N -1 0 193.202 0.758 10 0 ACAERM O=C([O-])[C@@H]1CNC(=O)C12CCCC2 91305515 169348490 /nfs/dbraw/zinc/34/84/90/169348490.db2.gz WNXOKVXMUZHCPO-LURJTMIESA-N -1 0 183.207 0.377 10 0 ACAERM O=C([O-])[C@@H]1COc2cccc(O)c21 26441324 169348546 /nfs/dbraw/zinc/34/85/46/169348546.db2.gz NSEJXWWNCDAOFP-RXMQYKEDSA-N -1 0 180.159 0.953 10 0 ACAERM O=C([O-])[C@@H]1CN(Cc2ccco2)C1=O 105866971 169348609 /nfs/dbraw/zinc/34/86/09/169348609.db2.gz JMPVNDFIYHXZNO-SSDOTTSWSA-N -1 0 195.174 0.323 10 0 ACAERM O=C([O-])[C@@H]1CSCC[C@@H]1O 82850555 169348650 /nfs/dbraw/zinc/34/86/50/169348650.db2.gz JCNUJLHDXHTZKY-UHNVWZDZSA-N -1 0 162.210 0.185 10 0 ACAERM O=C([O-])[C@@H]1CSCS1 39066039 169348681 /nfs/dbraw/zinc/34/86/81/169348681.db2.gz INCIBACLQZKNAR-VKHMYHEASA-N -1 0 150.224 0.877 10 0 ACAERM O=C([O-])[C@@H]1CS[C@@H](c2ccc[nH]2)N1 33486953 169348690 /nfs/dbraw/zinc/34/86/90/169348690.db2.gz JNFJGFZGQXPCLK-BQBZGAKWSA-N -1 0 198.247 0.803 10 0 ACAERM O=C([O-])[C@@H]1CS[C@@H](c2ncc[nH]2)N1 83343159 169348752 /nfs/dbraw/zinc/34/87/52/169348752.db2.gz ZKOYUTHXGODAKX-NJGYIYPDSA-N -1 0 199.235 0.198 10 0 ACAERM O=C([O-])[C@@H]1CCc2nc(CO)[nH]c2C1 76130826 169348755 /nfs/dbraw/zinc/34/87/55/169348755.db2.gz HRUCRGZTDSHLPR-RXMQYKEDSA-N -1 0 196.206 0.092 10 0 ACAERM O=C([O-])[C@@H]1COC(c2ccco2)=N1 75493532 169348782 /nfs/dbraw/zinc/34/87/82/169348782.db2.gz LAVPZGNHPKSELC-YFKPBYRVSA-N -1 0 181.147 0.510 10 0 ACAERM O=C([O-])[C@@H]1CCn2cncc21 82407814 169348789 /nfs/dbraw/zinc/34/87/89/169348789.db2.gz VYVLNIZDARWJHJ-RXMQYKEDSA-N -1 0 152.153 0.455 10 0 ACAERM O=C([O-])[C@@H]1CN1c1ccccc1 39058380 169348835 /nfs/dbraw/zinc/34/88/35/169348835.db2.gz KBFIAIBUEXHQOP-PEHGTWAWSA-N -1 0 163.176 0.960 10 0 ACAERM O=C([O-])[C@@H]1CCc2[nH]cnc21 82407821 169348886 /nfs/dbraw/zinc/34/88/86/169348886.db2.gz KLTXITVCVSNABE-SCSAIBSYSA-N -1 0 152.153 0.524 10 0 ACAERM O=C([O-])[C@@H]1CSCC[C@H]1O 82850553 169348906 /nfs/dbraw/zinc/34/89/06/169348906.db2.gz JCNUJLHDXHTZKY-RFZPGFLSSA-N -1 0 162.210 0.185 10 0 ACAERM O=C([O-])[C@@H]1CS[C@@H]2CCN21 115294140 169348934 /nfs/dbraw/zinc/34/89/34/169348934.db2.gz NNYHKYDYHWSHKQ-CRCLSJGQSA-N -1 0 159.210 0.218 10 0 ACAERM O=C([O-])[C@@H]1CSCC=N1 39065758 169348938 /nfs/dbraw/zinc/34/89/38/169348938.db2.gz XREDDHSZEMPAQS-BYPYZUCNSA-N -1 0 145.183 0.257 10 0 ACAERM O=C([O-])[C@@H]1COC(c2ccccc2)=N1 26939015 169348961 /nfs/dbraw/zinc/34/89/61/169348961.db2.gz QNPHKDLKBBKGQM-QMMMGPOBSA-N -1 0 191.186 0.917 10 0 ACAERM O=C([O-])[C@@H]1COC(c2ccncc2)=N1 75493666 169349008 /nfs/dbraw/zinc/34/90/08/169349008.db2.gz KTYDXGJRHXTRMS-ZETCQYMHSA-N -1 0 192.174 0.312 10 0 ACAERM O=C([O-])[C@@H]1CSC=N1 34278519 169349013 /nfs/dbraw/zinc/34/90/13/169349013.db2.gz CDMKLKAZVMTVHX-VKHMYHEASA-N -1 0 131.156 0.215 10 0 ACAERM O=C([O-])[C@@H]1CN(CC(F)F)CCO1 43704832 169349072 /nfs/dbraw/zinc/34/90/72/169349072.db2.gz WGRYZHPXOOPNMB-YFKPBYRVSA-N -1 0 195.165 0.037 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](c2ccccc2)N1 139091122 169349087 /nfs/dbraw/zinc/34/90/87/169349087.db2.gz FZYLBQNROCPKPL-IUCAKERBSA-N -1 0 193.202 0.758 10 0 ACAERM O=C([O-])[C@@H]1CS[C@H]2CCN21 115294145 169349096 /nfs/dbraw/zinc/34/90/96/169349096.db2.gz NNYHKYDYHWSHKQ-WHFBIAKZSA-N -1 0 159.210 0.218 10 0 ACAERM O=C([O-])[C@@H]1COC(c2cccnc2)=N1 75493661 169349100 /nfs/dbraw/zinc/34/91/00/169349100.db2.gz PEYWABSRQZPVTA-ZETCQYMHSA-N -1 0 192.174 0.312 10 0 ACAERM O=C([O-])[C@@H]1CS[C@H](c2ccc[nH]2)N1 33486955 169349111 /nfs/dbraw/zinc/34/91/11/169349111.db2.gz JNFJGFZGQXPCLK-NKWVEPMBSA-N -1 0 198.247 0.803 10 0 ACAERM O=C([O-])[C@@H]1CS[C@H](c2ncc[nH]2)N1 83343158 169349166 /nfs/dbraw/zinc/34/91/66/169349166.db2.gz ZKOYUTHXGODAKX-UJURSFKZSA-N -1 0 199.235 0.198 10 0 ACAERM O=C([O-])[C@@H]1CCc2ncoc2C1 71484876 169349177 /nfs/dbraw/zinc/34/91/77/169349177.db2.gz IKGGPCAKVGTFKQ-RXMQYKEDSA-N -1 0 167.164 0.864 10 0 ACAERM O=C([O-])[C@@H]1CCc2cncn21 82407811 169349190 /nfs/dbraw/zinc/34/91/90/169349190.db2.gz CIOWMJQYMDUWRE-LURJTMIESA-N -1 0 152.153 0.455 10 0 ACAERM O=C([O-])[C@@H]1COC(c2cccs2)=N1 75493537 169349287 /nfs/dbraw/zinc/34/92/87/169349287.db2.gz DQJXLVNJKVOLHD-YFKPBYRVSA-N -1 0 197.215 0.978 10 0 ACAERM O=C([O-])[C@@H]1CN(C2CCCCC2)C1=O 82531088 169349351 /nfs/dbraw/zinc/34/93/51/169349351.db2.gz UGAOULNLXVSAAL-MRVPVSSYSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2C=C[C@H]1O2 4383933 169349666 /nfs/dbraw/zinc/34/96/66/169349666.db2.gz HLZLZWREBWOZCZ-KVQBGUIXSA-N -1 0 140.138 0.415 10 0 ACAERM O=C([O-])[C@@H]1Cc2ccoc2CN1 142691668 169349769 /nfs/dbraw/zinc/34/97/69/169349769.db2.gz LPWBPIQXASVODT-LURJTMIESA-N -1 0 167.164 0.379 10 0 ACAERM O=C([O-])[C@@H]1Cc2cnc(=S)[nH]c2C1 217918671 169349781 /nfs/dbraw/zinc/34/97/81/169349781.db2.gz CVAGYJHNGLCWBC-SCSAIBSYSA-N -1 0 196.231 0.565 10 0 ACAERM O=C([O-])[C@@H]1Cc2ccnn2C1 82407823 169349784 /nfs/dbraw/zinc/34/97/84/169349784.db2.gz VVUOCORKIYHHFT-RXMQYKEDSA-N -1 0 152.153 0.140 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)Nc1ccon1 61685287 169349804 /nfs/dbraw/zinc/34/98/04/169349804.db2.gz XOEJJDVLEQOTIO-RFZPGFLSSA-N -1 0 196.162 0.334 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2C[C@H]1CC[C@@H]2O 136493 169349805 /nfs/dbraw/zinc/34/98/05/169349805.db2.gz FSQSHXLJRFYYMV-CWKFCGSDSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2C[C@@H]2S1 82409205 169349816 /nfs/dbraw/zinc/34/98/16/169349816.db2.gz XBODZIDOWFVVER-YUPRTTJUSA-N -1 0 144.195 0.965 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1[C@@H](O)C2 136479 169349849 /nfs/dbraw/zinc/34/98/49/169349849.db2.gz BJTBIPDUJVASJY-OSMVPFSASA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1[C@H](O)C2 173588 169349865 /nfs/dbraw/zinc/34/98/65/169349865.db2.gz BJTBIPDUJVASJY-LXGUWJNJSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@@H]1Cc2cncn2C1 82407815 169349870 /nfs/dbraw/zinc/34/98/70/169349870.db2.gz ZOULKHDYIBCEEM-RXMQYKEDSA-N -1 0 152.153 0.140 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2C[C@H]2S1 82409204 169349988 /nfs/dbraw/zinc/34/99/88/169349988.db2.gz XBODZIDOWFVVER-WDCZJNDASA-N -1 0 144.195 0.965 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2C[C@H]1CC[C@H]2O 4271945 169349991 /nfs/dbraw/zinc/34/99/91/169349991.db2.gz FSQSHXLJRFYYMV-ULAWRXDQSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2C[C@@H]1[C@H](O)C2 4368219 169350058 /nfs/dbraw/zinc/35/00/58/169350058.db2.gz CDWUOMPODCPJRS-XZBKPIIZSA-N -1 0 156.181 0.478 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2C[C@@H]1CC21OCCO1 82384630 169350138 /nfs/dbraw/zinc/35/01/38/169350138.db2.gz DXKWEZPXWREZFD-BWZBUEFSSA-N -1 0 198.218 0.860 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2CC[C@@H]1[C@@H](O)C2 5282961 169350149 /nfs/dbraw/zinc/35/01/49/169350149.db2.gz BJTBIPDUJVASJY-CWKFCGSDSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])c1[nH]c2ccccc2c1O 39116477 169350432 /nfs/dbraw/zinc/35/04/32/169350432.db2.gz QITAIBJUYYDJSR-SSDOTTSWSA-N -1 0 177.159 0.748 10 0 ACAERM O=C([O-])[C@H](O)Cc1ncccc1F 76164256 169350616 /nfs/dbraw/zinc/35/06/16/169350616.db2.gz QWAFGLJOXTZOOJ-SSDOTTSWSA-N -1 0 185.154 0.209 10 0 ACAERM O=C([O-])[C@H](O)c1ncc2ccccn12 76163565 169350621 /nfs/dbraw/zinc/35/06/21/169350621.db2.gz SJBPMNVQPPPYMJ-SSDOTTSWSA-N -1 0 192.174 0.452 10 0 ACAERM O=C([O-])[C@H](Nc1cnccn1)C1CC1 54522077 169350661 /nfs/dbraw/zinc/35/06/61/169350661.db2.gz ZQMCZYCHMXSCTN-MRVPVSSYSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])[C@H](O)c1ncccc1F 76163431 169350670 /nfs/dbraw/zinc/35/06/70/169350670.db2.gz KRBWXLSPYCESMK-ZCFIWIBFSA-N -1 0 171.127 0.339 10 0 ACAERM O=C([O-])[C@H]1C(=O)O[C@@H]1c1ccccc1 1628343 169350681 /nfs/dbraw/zinc/35/06/81/169350681.db2.gz WTXYKKPMRNZUNZ-JGVFFNPUSA-N -1 0 192.170 0.985 10 0 ACAERM O=C([O-])[C@H](O)c1ccc(O)cc1F 76163323 169350713 /nfs/dbraw/zinc/35/07/13/169350713.db2.gz JPLUSAHBAAJHGU-SSDOTTSWSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CC=CCC1 14619209 169350719 /nfs/dbraw/zinc/35/07/19/169350719.db2.gz LXWUNTAANSNEGB-NKWVEPMBSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@H](O)c1ccccc1CO 75575849 169350734 /nfs/dbraw/zinc/35/07/34/169350734.db2.gz IRKQZFQQEWMCPY-MRVPVSSYSA-N -1 0 182.175 0.297 10 0 ACAERM O=C([O-])[C@H](O)c1nc2ccccc2o1 76163449 169350758 /nfs/dbraw/zinc/35/07/58/169350758.db2.gz JINICJQESNEIFJ-SSDOTTSWSA-N -1 0 193.158 0.946 10 0 ACAERM O=C([O-])[C@H]1C(=O)Nc2ccccc21 20216447 169350774 /nfs/dbraw/zinc/35/07/74/169350774.db2.gz XQZKYLPWWQYVOT-SSDOTTSWSA-N -1 0 177.159 0.807 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CC=CCC1 14619211 169350775 /nfs/dbraw/zinc/35/07/75/169350775.db2.gz LXWUNTAANSNEGB-RNFRBKRXSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@H](Nc1ncccn1)C1CC1 54522081 169350815 /nfs/dbraw/zinc/35/08/15/169350815.db2.gz NXOKIMLWIFWLCA-SSDOTTSWSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])[C@H](O)Cc1cccnc1F 76164258 169350820 /nfs/dbraw/zinc/35/08/20/169350820.db2.gz XVZNJAAEUSWYFV-ZCFIWIBFSA-N -1 0 185.154 0.209 10 0 ACAERM O=C([O-])[C@H](O)c1ccc[nH]1 77260283 169350830 /nfs/dbraw/zinc/35/08/30/169350830.db2.gz SYSMKLNPFYRKMC-RXMQYKEDSA-N -1 0 141.126 0.133 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1C=CCC1 34566715 169350837 /nfs/dbraw/zinc/35/08/37/169350837.db2.gz KBVHRWWYTQIDDN-NTSWFWBYSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@H](O)c1cc(F)ccc1O 76163321 169350848 /nfs/dbraw/zinc/35/08/48/169350848.db2.gz UWZFOLJDVYGDSX-SSDOTTSWSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@H](O)c1nccs1 76163303 169350858 /nfs/dbraw/zinc/35/08/58/169350858.db2.gz MJBREQMIQRLXFB-GSVOUGTGSA-N -1 0 159.166 0.261 10 0 ACAERM O=C([O-])[C@H]1C(=O)OC12CCCCC2 1628361 169350906 /nfs/dbraw/zinc/35/09/06/169350906.db2.gz UOBVBMUBMOEDCJ-LURJTMIESA-N -1 0 184.191 0.947 10 0 ACAERM O=C([O-])[C@H](O)c1ccncc1 70453184 169350907 /nfs/dbraw/zinc/35/09/07/169350907.db2.gz QQVNZMRACHLOMA-ZCFIWIBFSA-N -1 0 153.137 0.200 10 0 ACAERM O=C([O-])[C@H](O)n1nnc2ccccc21 5521115 169350918 /nfs/dbraw/zinc/35/09/18/169350918.db2.gz UCTFNRBYFAEGOT-ZETCQYMHSA-N -1 0 193.162 0.007 10 0 ACAERM O=C([O-])[C@H](O)Cc1ccncc1 32006426 169350953 /nfs/dbraw/zinc/35/09/53/169350953.db2.gz WYHKHGURSPTCTH-SSDOTTSWSA-N -1 0 167.164 0.070 10 0 ACAERM O=C([O-])[C@H](O)c1ccc(O)c(F)c1 76163939 169350962 /nfs/dbraw/zinc/35/09/62/169350962.db2.gz BZCYLXSPZDVOQB-SSDOTTSWSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@H](O)c1ncc2n1CCCC2 76163569 169350986 /nfs/dbraw/zinc/35/09/86/169350986.db2.gz XKWLGTRYXYADGX-SSDOTTSWSA-N -1 0 196.206 0.337 10 0 ACAERM O=C([O-])[C@H](Nc1ccncn1)C1CC1 54521863 169351009 /nfs/dbraw/zinc/35/10/09/169351009.db2.gz YMNWTZIDGHJNQV-MRVPVSSYSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])[C@H](C1CC1)N1CCCCC1=O 54523965 169351018 /nfs/dbraw/zinc/35/10/18/169351018.db2.gz WJHQXAVLMMDSAZ-VIFPVBQESA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@H](C1CC1)N1CCOC1=O 54523969 169351023 /nfs/dbraw/zinc/35/10/23/169351023.db2.gz NOOIANADHRTPRZ-LURJTMIESA-N -1 0 185.179 0.302 10 0 ACAERM O=C([O-])[C@H](O)n1cc(Cl)cn1 75566973 169351026 /nfs/dbraw/zinc/35/10/26/169351026.db2.gz YBKOSSAUIDGOKP-BYPYZUCNSA-N -1 0 176.559 0.112 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2[nH]cnc2c1 74271038 169351038 /nfs/dbraw/zinc/35/10/38/169351038.db2.gz YRBVKBTWJRFRHK-MRVPVSSYSA-N -1 0 192.174 0.681 10 0 ACAERM O=C([O-])[C@@]12C[C@@H]1CCOC2=O 38582513 169351044 /nfs/dbraw/zinc/35/10/44/169351044.db2.gz AJXGXCPFXYERBU-MHTLYPKNSA-N -1 0 156.137 0.024 10 0 ACAERM O=C([O-])[C@H](O)C1=CCCCC1 62715835 169351053 /nfs/dbraw/zinc/35/10/53/169351053.db2.gz DMJDGSYFXJOVEB-SSDOTTSWSA-N -1 0 156.181 0.932 10 0 ACAERM O=C([O-])[C@H](C1CC1)n1cnnc1 54525901 169351060 /nfs/dbraw/zinc/35/10/60/169351060.db2.gz XRYNLUQLOHALDX-LURJTMIESA-N -1 0 167.168 0.314 10 0 ACAERM O=C([O-])[C@H](O)Cc1ccccc1O 14455500 169351064 /nfs/dbraw/zinc/35/10/64/169351064.db2.gz HXQBZGMVGIDZAJ-MRVPVSSYSA-N -1 0 182.175 0.380 10 0 endogenous,in-man ACAERM O=C([O-])[C@H]1C(=O)O[C@H]1c1ccccc1 1628342 169351066 /nfs/dbraw/zinc/35/10/66/169351066.db2.gz WTXYKKPMRNZUNZ-YUMQZZPRSA-N -1 0 192.170 0.985 10 0 ACAERM O=C([O-])[C@H](C1CC1)N1CCCOC1=O 54523971 169351073 /nfs/dbraw/zinc/35/10/73/169351073.db2.gz LQQIZZWZWXWTGM-ZETCQYMHSA-N -1 0 199.206 0.692 10 0 ACAERM O=C([O-])[C@H](C1CC1)N1CCCC1=O 54523963 169351147 /nfs/dbraw/zinc/35/11/47/169351147.db2.gz PRZBLQWFOBKZFS-QMMMGPOBSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@H](O)c1nc2ccccc2[nH]1 76163567 169351169 /nfs/dbraw/zinc/35/11/69/169351169.db2.gz OOBNWHHMUFGRTJ-SSDOTTSWSA-N -1 0 192.174 0.681 10 0 ACAERM O=C([O-])[C@H](O)c1cc[nH]c1 82522332 169351211 /nfs/dbraw/zinc/35/12/11/169351211.db2.gz QGLKPVPOOCPUPK-RXMQYKEDSA-N -1 0 141.126 0.133 10 0 ACAERM O=C([O-])[C@H]1C(=O)O[C@H]2CCCC[C@@H]21 17044538 169351219 /nfs/dbraw/zinc/35/12/19/169351219.db2.gz VYXVINFEYFUPHJ-ACZMJKKPSA-N -1 0 184.191 0.803 10 0 ACAERM O=C([O-])[C@H](O)c1ccns1 73657730 169351220 /nfs/dbraw/zinc/35/12/20/169351220.db2.gz NTQHABWQNWEMCK-SCSAIBSYSA-N -1 0 159.166 0.261 10 0 ACAERM O=C([O-])[C@H](C1CC1)N1CCCNC1=O 54523973 169351236 /nfs/dbraw/zinc/35/12/36/169351236.db2.gz VSAJYSYATFYYRD-ZETCQYMHSA-N -1 0 198.222 0.265 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2ncoc2c1 77277496 169351265 /nfs/dbraw/zinc/35/12/65/169351265.db2.gz GTCBYTFWHJZKRH-MRVPVSSYSA-N -1 0 193.158 0.946 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1C=CCCC1 75542577 169351326 /nfs/dbraw/zinc/35/13/26/169351326.db2.gz PHVLAQXVAZIVQC-RNFRBKRXSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@H](O)c1cccnc1F 76163433 169351350 /nfs/dbraw/zinc/35/13/50/169351350.db2.gz RQUTVLOQCWJWOO-RXMQYKEDSA-N -1 0 171.127 0.339 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1C=CCCC1 75542574 169351351 /nfs/dbraw/zinc/35/13/51/169351351.db2.gz PHVLAQXVAZIVQC-NKWVEPMBSA-N -1 0 156.181 0.788 10 0 ACAERM O=C([O-])[C@H](O)c1cc(Cl)no1 75568077 169351357 /nfs/dbraw/zinc/35/13/57/169351357.db2.gz YPNRZIYYGYVHCC-SCSAIBSYSA-N -1 0 177.543 0.446 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N(c2cc[nH]c2)C1 77278629 169351446 /nfs/dbraw/zinc/35/14/46/169351446.db2.gz QZIKXZZKGRIHPO-LURJTMIESA-N -1 0 194.190 0.452 10 0 ACAERM O=C([O-])[C@H]1CC=C[C@H]2CCOC(=O)N21 32134515 169351522 /nfs/dbraw/zinc/35/15/22/169351522.db2.gz PNLMXQWHTXNQJZ-NKWVEPMBSA-N -1 0 197.190 0.610 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N2CCC[C@H]12 82401604 169351524 /nfs/dbraw/zinc/35/15/24/169351524.db2.gz DGZREQKRXXATKQ-NTSWFWBYSA-N -1 0 169.180 0.082 10 0 ACAERM O=C([O-])[C@H]1CCCC=N1 895232 169351530 /nfs/dbraw/zinc/35/15/30/169351530.db2.gz CSDPVAKVEWETFG-RXMQYKEDSA-N -1 0 127.143 0.694 10 0 endogenous,in-man ACAERM O=C([O-])[C@H]1CCCC[C@H]1CO 39066724 169351542 /nfs/dbraw/zinc/35/15/42/169351542.db2.gz SHDCPKOVNWRERY-BQBZGAKWSA-N -1 0 158.197 0.870 10 0 in-vitro ACAERM O=C([O-])[C@H]1CC(C2CC2)=NO1 51690936 169351584 /nfs/dbraw/zinc/35/15/84/169351584.db2.gz MCCBPKHVYWIUHB-ZCFIWIBFSA-N -1 0 155.153 0.626 10 0 ACAERM O=C([O-])[C@H]1C=CCC[C@H]1O 34224487 169351596 /nfs/dbraw/zinc/35/15/96/169351596.db2.gz GOEJTGBGHBQFPD-NTSWFWBYSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]1SCCO 62766169 169351607 /nfs/dbraw/zinc/35/16/07/169351607.db2.gz ZHGJJHHWVQZPKK-BQBZGAKWSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])[C@H]1CCC=C[C@@H]1O 75528482 169351650 /nfs/dbraw/zinc/35/16/50/169351650.db2.gz HYGQOLMSLQNJMT-WDSKDSINSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N2CCC[C@@H]12 82401605 169351659 /nfs/dbraw/zinc/35/16/59/169351659.db2.gz DGZREQKRXXATKQ-WDSKDSINSA-N -1 0 169.180 0.082 10 0 ACAERM O=C([O-])[C@H]1CCCN1Cc1ncon1 35300657 169351662 /nfs/dbraw/zinc/35/16/62/169351662.db2.gz NGBNOBWRXTWVEW-ZCFIWIBFSA-N -1 0 197.194 0.119 10 0 ACAERM O=C([O-])[C@H]1CCCCN1[N+](=O)[O-] 31343163 169351691 /nfs/dbraw/zinc/35/16/91/169351691.db2.gz NVNPOFYSSSAIFL-RXMQYKEDSA-N -1 0 174.156 0.117 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N1c1ccccc1 104843643 169351695 /nfs/dbraw/zinc/35/16/95/169351695.db2.gz OPDJXDRQUSGPAH-MRVPVSSYSA-N -1 0 191.186 0.877 10 0 ACAERM O=C([O-])[C@H]1C=CC=C[NH2+]1 33792059 169351700 /nfs/dbraw/zinc/35/17/00/169351700.db2.gz TVCVZPPTRJJNOP-RXMQYKEDSA-N -1 0 125.127 0.113 10 0 ACAERM O=C([O-])[C@H]1C=Nc2cccnc2[C@H]1O 117491330 169351705 /nfs/dbraw/zinc/35/17/05/169351705.db2.gz SYDHELDZKAZSGL-XNCJUZBTSA-N -1 0 192.174 0.532 10 0 ACAERM O=C([O-])[C@H]1C=Cc2ncccc2O1 90693856 169351709 /nfs/dbraw/zinc/35/17/09/169351709.db2.gz CYPWQTIBKAJPNS-MRVPVSSYSA-N -1 0 177.159 0.940 10 0 ACAERM O=C([O-])[C@H]1C=Nc2cccnc2[C@@H]1O 117491328 169351714 /nfs/dbraw/zinc/35/17/14/169351714.db2.gz SYDHELDZKAZSGL-YLWLKBPMSA-N -1 0 192.174 0.532 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N2CCCC[C@H]12 82394455 169351727 /nfs/dbraw/zinc/35/17/27/169351727.db2.gz LGFQENGWOYYMNZ-NKWVEPMBSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@H]1CC=C[C@H](O)C1 13546021 169351751 /nfs/dbraw/zinc/35/17/51/169351751.db2.gz CNPPQIVHKLYCGG-WDSKDSINSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@H]1CCCN1c1cncnc1 82713223 169351756 /nfs/dbraw/zinc/35/17/56/169351756.db2.gz JHLOTKNHWYVVEM-MRVPVSSYSA-N -1 0 193.206 0.530 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N2CCCC[C@@H]12 82394452 169351758 /nfs/dbraw/zinc/35/17/58/169351758.db2.gz LGFQENGWOYYMNZ-BQBZGAKWSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N2CCCC[C@H]12 82385231 169351782 /nfs/dbraw/zinc/35/17/82/169351782.db2.gz CWFBMCBZTDMKRK-JGVFFNPUSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N(C2CCC2)C1 52214106 169351793 /nfs/dbraw/zinc/35/17/93/169351793.db2.gz WNSWUJYCCKTWSV-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N2CCCC[C@@H]12 82385230 169351855 /nfs/dbraw/zinc/35/18/55/169351855.db2.gz CWFBMCBZTDMKRK-YUMQZZPRSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N(CC2CCC2)C1 37179192 169351901 /nfs/dbraw/zinc/35/19/01/169351901.db2.gz FCWWXTHOJLOIGO-QMMMGPOBSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])[C@H]1CC(=O)N(c2ccc[nH]2)C1 77278619 169351906 /nfs/dbraw/zinc/35/19/06/169351906.db2.gz LUABEGKXEFIPFV-LURJTMIESA-N -1 0 194.190 0.452 10 0 ACAERM O=C([O-])[C@H]1C=Cn2nccc2N1 95929976 169351910 /nfs/dbraw/zinc/35/19/10/169351910.db2.gz RMZUKPVREXISIC-RXMQYKEDSA-N -1 0 165.152 0.233 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N(CC2CC2)C1 20441184 169351959 /nfs/dbraw/zinc/35/19/59/169351959.db2.gz QDYUOCYBJOYXSQ-QMMMGPOBSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])[C@H]1CC(=O)[C@H]2CCCC[N@H+]12 82394501 169351971 /nfs/dbraw/zinc/35/19/71/169351971.db2.gz GOERFKHMWAZGKA-RNFRBKRXSA-N -1 0 183.207 0.267 10 0 ACAERM O=C([O-])[C@H]1CCCN1C(=O)NC1CC1 40528897 169352022 /nfs/dbraw/zinc/35/20/22/169352022.db2.gz YMSQOBXQAQBGNE-SSDOTTSWSA-N -1 0 198.222 0.407 10 0 ACAERM O=C([O-])[C@H]1CC=C[C@@H]2CCOC(=O)N21 32134512 169352027 /nfs/dbraw/zinc/35/20/27/169352027.db2.gz PNLMXQWHTXNQJZ-RNFRBKRXSA-N -1 0 197.190 0.610 10 0 ACAERM O=C([O-])[C@H]1CCCC[C@@H]1CO 104369946 169352076 /nfs/dbraw/zinc/35/20/76/169352076.db2.gz SHDCPKOVNWRERY-RQJHMYQMSA-N -1 0 158.197 0.870 10 0 in-vitro ACAERM O=C([O-])[C@H]1C=CCC[C@@H]1O 34224486 169352106 /nfs/dbraw/zinc/35/21/06/169352106.db2.gz GOEJTGBGHBQFPD-WDSKDSINSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@H]1C=CC=CO1 34085682 169352117 /nfs/dbraw/zinc/35/21/17/169352117.db2.gz QFZTUWOWMRNMAH-RXMQYKEDSA-N -1 0 126.111 0.540 10 0 ACAERM O=C([O-])[C@H]1CC=CC=N1 38212554 169352151 /nfs/dbraw/zinc/35/21/51/169352151.db2.gz DGQNOLWZUGAMFT-RXMQYKEDSA-N -1 0 125.127 0.470 10 0 ACAERM O=C([O-])[C@H]1CC=CC[C@H]1c1nc[nH]n1 42041177 169352153 /nfs/dbraw/zinc/35/21/53/169352153.db2.gz FPQPIIJTELWILI-RQJHMYQMSA-N -1 0 193.206 0.939 10 0 ACAERM O=C([O-])[C@H]1CCC=C[C@H]1O 75528476 169352155 /nfs/dbraw/zinc/35/21/55/169352155.db2.gz HYGQOLMSLQNJMT-NTSWFWBYSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]1n1cncn1 62757363 169352157 /nfs/dbraw/zinc/35/21/57/169352157.db2.gz UUGWELLHCVVNPE-BQBZGAKWSA-N -1 0 181.195 0.704 10 0 ACAERM O=C([O-])[C@H]1C=CSC1 75523803 169352172 /nfs/dbraw/zinc/35/21/72/169352172.db2.gz RJGUXNURKJBMKJ-BYPYZUCNSA-N -1 0 130.168 0.948 10 0 ACAERM O=C([O-])[C@H]1CCC(=S)N1 34290210 169352182 /nfs/dbraw/zinc/35/21/82/169352182.db2.gz SBAXTNNTHGLNJX-GSVOUGTGSA-N -1 0 145.183 0.150 10 0 ACAERM O=C([O-])[C@H]1C=COC1 104730627 169352193 /nfs/dbraw/zinc/35/21/93/169352193.db2.gz CIPBDSBNZNCYGX-BYPYZUCNSA-N -1 0 114.100 0.231 10 0 ACAERM O=C([O-])[C@H]1CCCN1c1ccncn1 58431060 169352214 /nfs/dbraw/zinc/35/22/14/169352214.db2.gz NHVYXNXFTNJONW-SSDOTTSWSA-N -1 0 193.206 0.530 10 0 ACAERM O=C([O-])[C@H]1CC=CC[C@@H]1c1nc[nH]n1 42041180 169352217 /nfs/dbraw/zinc/35/22/17/169352217.db2.gz FPQPIIJTELWILI-BQBZGAKWSA-N -1 0 193.206 0.939 10 0 ACAERM O=C([O-])[C@H]1CC=C[C@@H](O)C1 13547178 169352246 /nfs/dbraw/zinc/35/22/46/169352246.db2.gz CNPPQIVHKLYCGG-NTSWFWBYSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@H]1C=CCS1 75523792 169352259 /nfs/dbraw/zinc/35/22/59/169352259.db2.gz SNDJZCXHJRYPTQ-SCSAIBSYSA-N -1 0 130.168 0.743 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N1C1CC1 49452957 169352286 /nfs/dbraw/zinc/35/22/86/169352286.db2.gz KBBDOLFEYYQZMD-ZCFIWIBFSA-N -1 0 169.180 0.224 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H]2COC(=O)N21 75576800 169352291 /nfs/dbraw/zinc/35/22/91/169352291.db2.gz WVGYEOAQEFOVKO-PHDIDXHHSA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])[C@H]1CCC2NC(=S)N=C2C1 76127412 169352448 /nfs/dbraw/zinc/35/24/48/169352448.db2.gz IUMYLPXTIRFMSN-BYPYZUCNSA-N -1 0 198.247 0.888 10 0 ACAERM O=C([O-])[C@H]1CCS[C@H](C2CC2)[NH2+]1 37737413 169352458 /nfs/dbraw/zinc/35/24/58/169352458.db2.gz IQRQAVAADMUOJQ-RNFRBKRXSA-N -1 0 187.264 0.902 10 0 ACAERM O=C([O-])[C@H]1CC[C@@]2(CCCC2=O)[NH2+]1 82394406 169352464 /nfs/dbraw/zinc/35/24/64/169352464.db2.gz GNHMFLSIEMBKCA-HZGVNTEJSA-N -1 0 183.207 0.315 10 0 ACAERM O=C([O-])[C@H]1CCN(c2ccncn2)C1 62133007 169352495 /nfs/dbraw/zinc/35/24/95/169352495.db2.gz QNKJAJRPGSJOBG-ZETCQYMHSA-N -1 0 193.206 0.388 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](F)N1 147868718 169352507 /nfs/dbraw/zinc/35/25/07/169352507.db2.gz ZFZPFYRFNKJZCM-DMTCNVIQSA-N -1 0 133.122 0.119 10 0 ACAERM O=C([O-])[C@H]1CC[C@@]2(CCCCC2=O)[NH2+]1 82385217 169352533 /nfs/dbraw/zinc/35/25/33/169352533.db2.gz JVDRVQVATRRNLI-GMSGAONNSA-N -1 0 197.234 0.705 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]([C@@H]2CCCO2)O1 82162940 169352543 /nfs/dbraw/zinc/35/25/43/169352543.db2.gz JPZSMTLLPKKQRD-BIIVOSGPSA-N -1 0 186.207 0.798 10 0 ACAERM O=C([O-])[C@H]1CCO[C@@]12CCCO2 205335716 169352548 /nfs/dbraw/zinc/35/25/48/169352548.db2.gz LCHVEYULKVCCQV-SVRRBLITSA-N -1 0 172.180 0.614 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]2C=CCC(=O)N21 210318206 169352549 /nfs/dbraw/zinc/35/25/49/169352549.db2.gz CVRVWNFVABGGKQ-NKWVEPMBSA-N -1 0 181.191 0.391 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](F)N1 147868946 169352553 /nfs/dbraw/zinc/35/25/53/169352553.db2.gz ZFZPFYRFNKJZCM-QWWZWVQMSA-N -1 0 133.122 0.119 10 0 ACAERM O=C([O-])[C@H]1CC[C@]2(CCCC2=O)[NH2+]1 82394408 169352577 /nfs/dbraw/zinc/35/25/77/169352577.db2.gz GNHMFLSIEMBKCA-MUWHJKNJSA-N -1 0 183.207 0.315 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](Cn2cccn2)O1 51394415 169352588 /nfs/dbraw/zinc/35/25/88/169352588.db2.gz IWBGEIABNOKMAG-JGVFFNPUSA-N -1 0 196.206 0.515 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](F)C[NH2+]1 39065939 169352595 /nfs/dbraw/zinc/35/25/95/169352595.db2.gz RHTGVGPUHYZXLP-RFZPGFLSSA-N -1 0 147.149 0.161 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]([C@@H]2CCCO2)O1 82162943 169352624 /nfs/dbraw/zinc/35/26/24/169352624.db2.gz JPZSMTLLPKKQRD-XLPZGREQSA-N -1 0 186.207 0.798 10 0 ACAERM O=C([O-])[C@H]1CCCc2nonc21 82402226 169352647 /nfs/dbraw/zinc/35/26/47/169352647.db2.gz UAOOWIGWMPGOFA-BYPYZUCNSA-N -1 0 168.152 0.574 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]1SCCO 62766167 169352657 /nfs/dbraw/zinc/35/26/57/169352657.db2.gz ZHGJJHHWVQZPKK-NKWVEPMBSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])[C@H]1CCO[C@]12CCCO2 205335699 169352703 /nfs/dbraw/zinc/35/27/03/169352703.db2.gz LCHVEYULKVCCQV-HTRCEHHLSA-N -1 0 172.180 0.614 10 0 ACAERM O=C([O-])[C@H]1CC[NH2+][C@H](c2cn[nH]c2)C1 82386588 169352783 /nfs/dbraw/zinc/35/27/83/169352783.db2.gz KYMYMNZBZCZNBU-XPUUQOCRSA-N -1 0 195.222 0.535 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]([C@H]2CCCO2)O1 82162942 169352811 /nfs/dbraw/zinc/35/28/11/169352811.db2.gz JPZSMTLLPKKQRD-BWZBUEFSSA-N -1 0 186.207 0.798 10 0 ACAERM O=C([O-])[C@H]1CCS[C@@H](C2CC2)[NH2+]1 37737414 169352861 /nfs/dbraw/zinc/35/28/61/169352861.db2.gz IQRQAVAADMUOJQ-RQJHMYQMSA-N -1 0 187.264 0.902 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]2C[C@H]1C(=O)O2 71973311 169352870 /nfs/dbraw/zinc/35/28/70/169352870.db2.gz BGLPRPUMBVYBPY-NGJCXOISSA-N -1 0 170.164 0.413 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]([C@H]2CCCO2)O1 82162938 169352878 /nfs/dbraw/zinc/35/28/78/169352878.db2.gz JPZSMTLLPKKQRD-GJMOJQLCSA-N -1 0 186.207 0.798 10 0 ACAERM O=C([O-])[C@H]1CCN(C(=O)NC2CC2)C1 62119606 169352926 /nfs/dbraw/zinc/35/29/26/169352926.db2.gz UPBDCISMKUITJO-LURJTMIESA-N -1 0 198.222 0.265 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](Cn2cccn2)O1 51394416 169352933 /nfs/dbraw/zinc/35/29/33/169352933.db2.gz IWBGEIABNOKMAG-HTQZYQBOSA-N -1 0 196.206 0.515 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]1n1cncn1 62757362 169352941 /nfs/dbraw/zinc/35/29/41/169352941.db2.gz UUGWELLHCVVNPE-NKWVEPMBSA-N -1 0 181.195 0.704 10 0 ACAERM O=C([O-])[C@H]1CCCc2cncnc21 82397936 169352963 /nfs/dbraw/zinc/35/29/63/169352963.db2.gz WLDXSHHMYYPAJI-ZETCQYMHSA-N -1 0 178.191 0.981 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]2C[C@@H]1C(=O)O2 71973309 169352965 /nfs/dbraw/zinc/35/29/65/169352965.db2.gz BGLPRPUMBVYBPY-ZLUOBGJFSA-N -1 0 170.164 0.413 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](F)C[NH2+]1 39065943 169353004 /nfs/dbraw/zinc/35/30/04/169353004.db2.gz RHTGVGPUHYZXLP-CRCLSJGQSA-N -1 0 147.149 0.161 10 0 ACAERM O=C([O-])[C@H]1CCCc2c1[nH][nH]c2=O 26441265 169353009 /nfs/dbraw/zinc/35/30/09/169353009.db2.gz KIIRLCXWKTUTBQ-YFKPBYRVSA-N -1 0 182.179 0.620 10 0 ACAERM O=C([O-])[C@H]1CC[NH2+][C@@H](c2cn[nH]c2)C1 82386589 169353056 /nfs/dbraw/zinc/35/30/56/169353056.db2.gz KYMYMNZBZCZNBU-POYBYMJQSA-N -1 0 195.222 0.535 10 0 ACAERM O=C([O-])[C@H]1CCN1Cc1ccco1 6472877 169353097 /nfs/dbraw/zinc/35/30/97/169353097.db2.gz KUIJZDKZRXGSQM-MRVPVSSYSA-N -1 0 181.191 0.939 10 0 ACAERM O=C([O-])[C@H]1CCN(C2CCCC2)C1=O 11890548 169353109 /nfs/dbraw/zinc/35/31/09/169353109.db2.gz NSWRQNZGVGNWHM-QMMMGPOBSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@H]1CCc2n[nH]cc21 82407855 169353119 /nfs/dbraw/zinc/35/31/19/169353119.db2.gz LFTGZZHTUFVQNW-BYPYZUCNSA-N -1 0 152.153 0.524 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]2COC(=O)N21 75576801 169353136 /nfs/dbraw/zinc/35/31/36/169353136.db2.gz WVGYEOAQEFOVKO-NTSWFWBYSA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])[C@H]1CC[C@]2(CCCCC2=O)[NH2+]1 82385218 169353154 /nfs/dbraw/zinc/35/31/54/169353154.db2.gz JVDRVQVATRRNLI-XCBNKYQSSA-N -1 0 197.234 0.705 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]2C=CCC(=O)N21 210318174 169353160 /nfs/dbraw/zinc/35/31/60/169353160.db2.gz CVRVWNFVABGGKQ-RNFRBKRXSA-N -1 0 181.191 0.391 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2CC(=O)[C@H]1C2 17191511 169353303 /nfs/dbraw/zinc/35/33/03/169353303.db2.gz RUOYCLYBCGDWPG-SRQIZXRXSA-N -1 0 154.165 0.686 10 0 ACAERM O=C([O-])[C@H]1COC(c2ccccc2)=N1 26939021 169353318 /nfs/dbraw/zinc/35/33/18/169353318.db2.gz QNPHKDLKBBKGQM-MRVPVSSYSA-N -1 0 191.186 0.917 10 0 ACAERM O=C([O-])[C@H]1CN(CC(F)F)CCO1 43704833 169353355 /nfs/dbraw/zinc/35/33/55/169353355.db2.gz WGRYZHPXOOPNMB-RXMQYKEDSA-N -1 0 195.165 0.037 10 0 ACAERM O=C([O-])[C@H]1CN1c1ccccc1 39058379 169353436 /nfs/dbraw/zinc/35/34/36/169353436.db2.gz KBFIAIBUEXHQOP-HNHGDDPOSA-N -1 0 163.176 0.960 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2C[C@H]1C(=O)O2 95079888 169353454 /nfs/dbraw/zinc/35/34/54/169353454.db2.gz YWHQIVJPIBHBSV-MROZADKFSA-N -1 0 156.137 0.023 10 0 ACAERM O=C([O-])[C@H]1CCc2nonc21 82407167 169353462 /nfs/dbraw/zinc/35/34/62/169353462.db2.gz XHGXHZBZERAJGQ-VKHMYHEASA-N -1 0 154.125 0.184 10 0 ACAERM O=C([O-])[C@H]1CS[C@@H](c2ccc[nH]2)N1 33486954 169353464 /nfs/dbraw/zinc/35/34/64/169353464.db2.gz JNFJGFZGQXPCLK-RQJHMYQMSA-N -1 0 198.247 0.803 10 0 ACAERM O=C([O-])[C@H]1CCc2[nH]cnc21 82407820 169353483 /nfs/dbraw/zinc/35/34/83/169353483.db2.gz KLTXITVCVSNABE-BYPYZUCNSA-N -1 0 152.153 0.524 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](c2ccccc2)N1 211102150 169353514 /nfs/dbraw/zinc/35/35/14/169353514.db2.gz FZYLBQNROCPKPL-BDAKNGLRSA-N -1 0 193.202 0.758 10 0 ACAERM O=C([O-])[C@H]1CSCC[C@@H]1O 82850554 169353544 /nfs/dbraw/zinc/35/35/44/169353544.db2.gz JCNUJLHDXHTZKY-WHFBIAKZSA-N -1 0 162.210 0.185 10 0 ACAERM O=C([O-])[C@H]1CN(C2CCCC2)C1=O 82529773 169353555 /nfs/dbraw/zinc/35/35/55/169353555.db2.gz BSBPMPICFNDIAB-ZETCQYMHSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccon1 61685286 169353576 /nfs/dbraw/zinc/35/35/76/169353576.db2.gz XOEJJDVLEQOTIO-WHFBIAKZSA-N -1 0 196.162 0.334 10 0 ACAERM O=C([O-])[C@H]1CN(Cc2ccco2)C1=O 105866969 169353598 /nfs/dbraw/zinc/35/35/98/169353598.db2.gz JMPVNDFIYHXZNO-ZETCQYMHSA-N -1 0 195.174 0.323 10 0 ACAERM O=C([O-])[C@H]1CN(C2CCCCC2)C1=O 82531087 169353602 /nfs/dbraw/zinc/35/36/02/169353602.db2.gz UGAOULNLXVSAAL-QMMMGPOBSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@H]1CSCS1 39066037 169353618 /nfs/dbraw/zinc/35/36/18/169353618.db2.gz INCIBACLQZKNAR-GSVOUGTGSA-N -1 0 150.224 0.877 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2C[C@H]1C[C@@H]2O 33771000 169353661 /nfs/dbraw/zinc/35/36/61/169353661.db2.gz QXOSWQMJDMLNEF-AXMZGBSTSA-N -1 0 156.181 0.478 10 0 ACAERM O=C([O-])[C@H]1CS[C@@H]2CCN12 115294142 169353675 /nfs/dbraw/zinc/35/36/75/169353675.db2.gz NNYHKYDYHWSHKQ-RFZPGFLSSA-N -1 0 159.210 0.218 10 0 ACAERM O=C([O-])[C@H]1CSCC[C@H]1O 82850552 169353678 /nfs/dbraw/zinc/35/36/78/169353678.db2.gz JCNUJLHDXHTZKY-CRCLSJGQSA-N -1 0 162.210 0.185 10 0 ACAERM O=C([O-])[C@H]1CN(c2ccccc2)C1=O 105866589 169353692 /nfs/dbraw/zinc/35/36/92/169353692.db2.gz TUCYQXMAIHQKPZ-QMMMGPOBSA-N -1 0 191.186 0.734 10 0 ACAERM O=C([O-])[C@H]1CS[C@H](c2ccc[nH]2)N1 33486956 169353710 /nfs/dbraw/zinc/35/37/10/169353710.db2.gz JNFJGFZGQXPCLK-RNFRBKRXSA-N -1 0 198.247 0.803 10 0 ACAERM O=C([O-])[C@H]1COC(c2cccs2)=N1 75493539 169353727 /nfs/dbraw/zinc/35/37/27/169353727.db2.gz DQJXLVNJKVOLHD-RXMQYKEDSA-N -1 0 197.215 0.978 10 0 ACAERM O=C([O-])[C@H]1COC(c2ccncc2)=N1 75493669 169353752 /nfs/dbraw/zinc/35/37/52/169353752.db2.gz KTYDXGJRHXTRMS-SSDOTTSWSA-N -1 0 192.174 0.312 10 0 ACAERM O=C([O-])[C@H]1CCc2ncoc2C1 71484878 169353787 /nfs/dbraw/zinc/35/37/87/169353787.db2.gz IKGGPCAKVGTFKQ-YFKPBYRVSA-N -1 0 167.164 0.864 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1[C@@H]1CCOC1 51691325 169353819 /nfs/dbraw/zinc/35/38/19/169353819.db2.gz YTNWEHOROMVJNB-QYNIQEEDSA-N -1 0 156.181 0.744 10 0 ACAERM O=C([O-])[C@H]1CS[C@@H](c2ncc[nH]2)N1 83343161 169353832 /nfs/dbraw/zinc/35/38/32/169353832.db2.gz ZKOYUTHXGODAKX-XINAWCOVSA-N -1 0 199.235 0.198 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](c2ccccc2)N1 211102109 169353885 /nfs/dbraw/zinc/35/38/85/169353885.db2.gz FZYLBQNROCPKPL-RKDXNWHRSA-N -1 0 193.202 0.758 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2C[C@@]23CCC(=O)N13 38234561 169353908 /nfs/dbraw/zinc/35/39/08/169353908.db2.gz YHCXWXMYNLUWGF-KCRUCZTKSA-N -1 0 181.191 0.224 10 0 ACAERM O=C([O-])[C@H]1COC(c2cccnc2)=N1 75493664 169353917 /nfs/dbraw/zinc/35/39/17/169353917.db2.gz PEYWABSRQZPVTA-SSDOTTSWSA-N -1 0 192.174 0.312 10 0 ACAERM O=C([O-])[C@H]1CS[C@H]2CCN21 115294147 169353944 /nfs/dbraw/zinc/35/39/44/169353944.db2.gz NNYHKYDYHWSHKQ-UHNVWZDZSA-N -1 0 159.210 0.218 10 0 ACAERM O=C([O-])[C@H]1COc2cccc(O)c21 26441329 169353967 /nfs/dbraw/zinc/35/39/67/169353967.db2.gz NSEJXWWNCDAOFP-YFKPBYRVSA-N -1 0 180.159 0.953 10 0 ACAERM O=C([O-])[C@H]1CSCC=N1 39065760 169353978 /nfs/dbraw/zinc/35/39/78/169353978.db2.gz XREDDHSZEMPAQS-SCSAIBSYSA-N -1 0 145.183 0.257 10 0 ACAERM O=C([O-])[C@H]1CNC(=O)C12CCCC2 91305518 169354001 /nfs/dbraw/zinc/35/40/01/169354001.db2.gz WNXOKVXMUZHCPO-ZCFIWIBFSA-N -1 0 183.207 0.377 10 0 ACAERM O=C([O-])[C@H]1CS[C@H](c2ncc[nH]2)N1 83343160 169354008 /nfs/dbraw/zinc/35/40/08/169354008.db2.gz ZKOYUTHXGODAKX-INEUFUBQSA-N -1 0 199.235 0.198 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2C=C[C@H]1O2 13483456 169354033 /nfs/dbraw/zinc/35/40/33/169354033.db2.gz HLZLZWREBWOZCZ-HCWXCVPCSA-N -1 0 140.138 0.415 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2CC[C@H]1[C@@H](O)C2 4368190 169354059 /nfs/dbraw/zinc/35/40/59/169354059.db2.gz BJTBIPDUJVASJY-YWIQKCBGSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@H]1COC(c2ccco2)=N1 75493535 169354123 /nfs/dbraw/zinc/35/41/23/169354123.db2.gz LAVPZGNHPKSELC-RXMQYKEDSA-N -1 0 181.147 0.510 10 0 ACAERM O=C([O-])[C@H]1CCn2cncc21 82407813 169354125 /nfs/dbraw/zinc/35/41/25/169354125.db2.gz VYVLNIZDARWJHJ-YFKPBYRVSA-N -1 0 152.153 0.455 10 0 ACAERM O=C([O-])[C@H]1CSC=N1 34278518 169354142 /nfs/dbraw/zinc/35/41/42/169354142.db2.gz CDMKLKAZVMTVHX-GSVOUGTGSA-N -1 0 131.156 0.215 10 0 ACAERM O=C([O-])[C@H]1CCc2nc(CO)[nH]c2C1 76130824 169354147 /nfs/dbraw/zinc/35/41/47/169354147.db2.gz HRUCRGZTDSHLPR-YFKPBYRVSA-N -1 0 196.206 0.092 10 0 ACAERM O=C([O-])[C@H]1C[C@@]12C[C@H]2CO 39115805 169354308 /nfs/dbraw/zinc/35/43/08/169354308.db2.gz SCZYTLZMKYYKCQ-HBPOCXIASA-N -1 0 142.154 0.090 10 0 ACAERM O=C([O-])[C@H]1NCc2ccsc2[C@H]1O 75601203 169354328 /nfs/dbraw/zinc/35/43/28/169354328.db2.gz AXCDYTMYJPOBLG-WDSKDSINSA-N -1 0 199.231 0.338 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)C2 2570417 169354361 /nfs/dbraw/zinc/35/43/61/169354361.db2.gz BJTBIPDUJVASJY-KVPKETBZSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@H]1Cc2ccnn2C1 82407822 169354391 /nfs/dbraw/zinc/35/43/91/169354391.db2.gz VVUOCORKIYHHFT-YFKPBYRVSA-N -1 0 152.153 0.140 10 0 ACAERM O=C([O-])[C@H]1NCc2ccsc2[C@@H]1O 75601206 169354426 /nfs/dbraw/zinc/35/44/26/169354426.db2.gz AXCDYTMYJPOBLG-NTSWFWBYSA-N -1 0 199.231 0.338 10 0 ACAERM O=C([O-])[C@H]1N[C@H]2CC[C@@H]1CC2(F)F 75772442 169354509 /nfs/dbraw/zinc/35/45/09/169354509.db2.gz WFYAYAXZJUHANM-SRQIZXRXSA-N -1 0 191.177 0.847 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2CC[C@@H]1O2 34108058 169354511 /nfs/dbraw/zinc/35/45/11/169354511.db2.gz UYLYISCHTFVYHN-SRQIZXRXSA-N -1 0 142.154 0.639 10 0 ACAERM O=C([O-])[C@H]1N[C@@H]1c1ccccc1 39058388 169354523 /nfs/dbraw/zinc/35/45/23/169354523.db2.gz CFLHYBBSCUCHHU-SFYZADRCSA-N -1 0 163.176 0.784 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2CC[C@@H]1C2=O 39066402 169354561 /nfs/dbraw/zinc/35/45/61/169354561.db2.gz CNQUFALIWCGMOV-SRQIZXRXSA-N -1 0 154.165 0.686 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)Nc1ccon1 61685285 169354570 /nfs/dbraw/zinc/35/45/70/169354570.db2.gz XOEJJDVLEQOTIO-UHNVWZDZSA-N -1 0 196.162 0.334 10 0 ACAERM O=C([O-])[C@H]1Cc2ccoc2CN1 39058556 169354571 /nfs/dbraw/zinc/35/45/71/169354571.db2.gz LPWBPIQXASVODT-ZCFIWIBFSA-N -1 0 167.164 0.379 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C[C@@H]1CC21OCCO1 82384629 169354606 /nfs/dbraw/zinc/35/46/06/169354606.db2.gz DXKWEZPXWREZFD-PRJMDXOYSA-N -1 0 198.218 0.860 10 0 ACAERM O=C([O-])[C@H]1Cc2cncn2C1 82407816 169354635 /nfs/dbraw/zinc/35/46/35/169354635.db2.gz ZOULKHDYIBCEEM-YFKPBYRVSA-N -1 0 152.153 0.140 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1[C@@H]1CCOC1 51691322 169354688 /nfs/dbraw/zinc/35/46/88/169354688.db2.gz YTNWEHOROMVJNB-VQVTYTSYSA-N -1 0 156.181 0.744 10 0 ACAERM O=C([O-])[C@H]1Cc2cnc(=S)[nH]c2C1 217918762 169354741 /nfs/dbraw/zinc/35/47/41/169354741.db2.gz CVAGYJHNGLCWBC-BYPYZUCNSA-N -1 0 196.231 0.565 10 0 ACAERM O=C([O-])[C@H]1NC(=O)[C@@H]2CC=CC[C@@H]12 13649106 169354948 /nfs/dbraw/zinc/35/49/48/169354948.db2.gz RUUFZPPAFYNQAH-QYNIQEEDSA-N -1 0 181.191 0.152 10 0 ACAERM O=C([O-])[C@H]1NCc2cnccc21 82404384 169354984 /nfs/dbraw/zinc/35/49/84/169354984.db2.gz ZFTKKIWEEFGTDS-ZETCQYMHSA-N -1 0 164.164 0.311 10 0 ACAERM O=C([O-])c1cc(-c2cncnc2)[nH]n1 75879620 169355194 /nfs/dbraw/zinc/35/51/94/169355194.db2.gz IQZBMRZHMBDXOM-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1cnc(=O)[nH]c1C1CC1 83273498 169355206 /nfs/dbraw/zinc/35/52/06/169355206.db2.gz ITWKAVPXLXWDSR-UHFFFAOYSA-N -1 0 180.163 0.346 10 0 ACAERM O=C([O-])c1c(O)ccc2c1OCCO2 90685673 169355218 /nfs/dbraw/zinc/35/52/18/169355218.db2.gz JIRJNRNKJIUAGM-UHFFFAOYSA-N -1 0 196.158 0.862 10 0 ACAERM O=C([O-])c1n[nH]c2c1SCC2 28948774 169355225 /nfs/dbraw/zinc/35/52/25/169355225.db2.gz ZXMXWYOGVGJJOI-UHFFFAOYSA-N -1 0 170.193 0.756 10 0 ACAERM O=C([O-])c1c[nH]c([C@H]2CCOC2)n1 51691765 169355293 /nfs/dbraw/zinc/35/52/93/169355293.db2.gz AZAMDTXGQAZHKD-YFKPBYRVSA-N -1 0 182.179 0.612 10 0 ACAERM O=C([O-])c1c[nH]nc1-n1cccc1 73738076 169355319 /nfs/dbraw/zinc/35/53/19/169355319.db2.gz JAECHYOLDHTCPZ-UHFFFAOYSA-N -1 0 177.163 0.899 10 0 ACAERM O=C([O-])c1c[nH]c(C[C@H]2CCCO2)n1 51170611 169355350 /nfs/dbraw/zinc/35/53/50/169355350.db2.gz YAJHJEOSZYIAFJ-ZCFIWIBFSA-N -1 0 196.206 0.829 10 0 ACAERM O=C([O-])c1cc(=O)[nH]c2c1CCC2 82397405 169355358 /nfs/dbraw/zinc/35/53/58/169355358.db2.gz VJWZPFRDVGCOOZ-UHFFFAOYSA-N -1 0 179.175 0.562 10 0 ACAERM O=C([O-])c1c2n(ccc1=O)CCC2 39243813 169355377 /nfs/dbraw/zinc/35/53/77/169355377.db2.gz VIQCBDYDLWNCFJ-UHFFFAOYSA-N -1 0 179.175 0.493 10 0 ACAERM O=C([O-])c1cc(-c2ncccn2)[nH]n1 75879705 169355387 /nfs/dbraw/zinc/35/53/87/169355387.db2.gz YTCXWMGEKKXUJL-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1n[nH]nc1-c1ccco1 76602983 169355406 /nfs/dbraw/zinc/35/54/06/169355406.db2.gz CZUXSJINOWESQB-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM O=C([O-])c1c(O)cc2n1CCC2 98103330 169355440 /nfs/dbraw/zinc/35/54/40/169355440.db2.gz AFGSAASJMSAYKD-UHFFFAOYSA-N -1 0 167.164 0.838 10 0 ACAERM O=C([O-])c1c[nH]c(-c2ncccn2)n1 51170631 169355474 /nfs/dbraw/zinc/35/54/74/169355474.db2.gz XRBJQSCWFPMKGB-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1c[nH]c2c(c1=O)C(=O)CC2 39202792 169355530 /nfs/dbraw/zinc/35/55/30/169355530.db2.gz SRHQZNLUPRVINR-UHFFFAOYSA-N -1 0 193.158 0.202 10 0 ACAERM O=C([O-])c1c[nH]c(=O)n1C1CCCC1 82530986 169355550 /nfs/dbraw/zinc/35/55/50/169355550.db2.gz CIKNETWWUIAEKL-UHFFFAOYSA-N -1 0 196.206 0.990 10 0 ACAERM O=C([O-])c1cc(-c2cn[nH]c2)[nH]n1 74306693 169355577 /nfs/dbraw/zinc/35/55/77/169355577.db2.gz UGTREVZZHAEIMC-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM O=C([O-])c1c(F)[nH]ccc1=O 8698163 169355583 /nfs/dbraw/zinc/35/55/83/169355583.db2.gz KAHPKIACUFRLDW-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM O=C([O-])c1cc(-c2cnccn2)no1 75405772 169355585 /nfs/dbraw/zinc/35/55/85/169355585.db2.gz GIXPBDJIDDDQDM-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM O=C([O-])c1cnc2[nH]cccc-2c1=O 39224488 169355589 /nfs/dbraw/zinc/35/55/89/169355589.db2.gz KBPHGYUXEIDPPV-UHFFFAOYSA-N -1 0 190.158 0.621 10 0 ACAERM O=C([O-])c1cnc2occc2c1O 83273028 169355603 /nfs/dbraw/zinc/35/56/03/169355603.db2.gz YRJHJGIMLCOPSW-UHFFFAOYSA-N -1 0 179.131 0.819 10 0 ACAERM O=C([O-])c1c[nH]c(-c2cnccn2)n1 51170640 169355604 /nfs/dbraw/zinc/35/56/04/169355604.db2.gz NWMABPRLLXLIPB-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM O=C([O-])c1c[nH]c2c(c1=O)CCC2 39202784 169355642 /nfs/dbraw/zinc/35/56/42/169355642.db2.gz SYBVFYHAJGAETM-UHFFFAOYSA-N -1 0 179.175 0.562 10 0 ACAERM O=C([O-])c1c[nH]c2c1ccc[n+]2[O-] 95937244 169355675 /nfs/dbraw/zinc/35/56/75/169355675.db2.gz HKVNDHCMNNMCPG-UHFFFAOYSA-N -1 0 178.147 0.500 10 0 ACAERM O=C([O-])c1cc(-n2cncn2)ccn1 34962179 169355722 /nfs/dbraw/zinc/35/57/22/169355722.db2.gz HZBMIQSHLPPDPG-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1cc(CO)co1 67172218 169355731 /nfs/dbraw/zinc/35/57/31/169355731.db2.gz UCIWCPXQZAENQS-UHFFFAOYSA-N -1 0 142.110 0.470 10 0 ACAERM O=C([O-])c1c[nH]c(C[C@@H]2CCCO2)n1 51170610 169355758 /nfs/dbraw/zinc/35/57/58/169355758.db2.gz YAJHJEOSZYIAFJ-LURJTMIESA-N -1 0 196.206 0.829 10 0 ACAERM O=C([O-])C1C(=O)NC2=C(CCC2)C1=O 147649678 169355804 /nfs/dbraw/zinc/35/58/04/169355804.db2.gz NBDPYXXIKGXEQO-UHFFFAOYSA-N -1 0 195.174 0.680 10 0 ACAERM O=C([O-])c1cnc2ccoc2c1O 82397615 169355830 /nfs/dbraw/zinc/35/58/30/169355830.db2.gz JQAZRUAATCNJBP-UHFFFAOYSA-N -1 0 179.131 0.819 10 0 ACAERM O=C([O-])C1=CC(=C2NC=CN2O)N=N1 75879754 169355836 /nfs/dbraw/zinc/35/58/36/169355836.db2.gz OLLWEYCGVUCIBD-UHFFFAOYSA-N -1 0 194.150 0.209 10 0 ACAERM O=C([O-])C1C(=O)N=C2C=CC=CN21 41639530 169355871 /nfs/dbraw/zinc/35/58/71/169355871.db2.gz MPLFEBUHLNJWFX-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM O=C([O-])c1c[nH]c(-c2ncc[nH]2)n1 26984095 169355940 /nfs/dbraw/zinc/35/59/40/169355940.db2.gz UGDYOJLZQBTIIV-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM O=C([O-])c1c(O)ccc2[nH]ncc12 89196421 169355993 /nfs/dbraw/zinc/35/59/93/169355993.db2.gz VZEPMMOIGBAFDJ-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM O=C([O-])c1c[nH]c(=O)n1C1CC1 82402250 169355996 /nfs/dbraw/zinc/35/59/96/169355996.db2.gz TWPYSCSQUGOCCG-UHFFFAOYSA-N -1 0 168.152 0.210 10 0 ACAERM O=C([O-])c1cc(-c2ncco2)[nH]n1 75879808 169356011 /nfs/dbraw/zinc/35/60/11/169356011.db2.gz ASYXJCNBDWGUAO-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM O=C([O-])c1c[nH]c([C@@H]2CCOC2)n1 51691764 169356020 /nfs/dbraw/zinc/35/60/20/169356020.db2.gz AZAMDTXGQAZHKD-RXMQYKEDSA-N -1 0 182.179 0.612 10 0 ACAERM O=C([O-])c1cc(=O)[nH]c2ccoc12 82397610 169356024 /nfs/dbraw/zinc/35/60/24/169356024.db2.gz AHTKILVGDOJZRN-UHFFFAOYSA-N -1 0 179.131 0.819 10 0 ACAERM O=C([O-])c1cc(O)ccc1CO 39213448 169356178 /nfs/dbraw/zinc/35/61/78/169356178.db2.gz AIJCVSIEMZTPIY-UHFFFAOYSA-N -1 0 168.148 0.583 10 0 ACAERM O=C([O-])c1cc(OCCO)ccn1 36896307 169356204 /nfs/dbraw/zinc/35/62/04/169356204.db2.gz WXCSHWJEIFUATA-UHFFFAOYSA-N -1 0 183.163 0.151 10 0 ACAERM O=C([O-])c1cc2c(O)[nH]ccc-2n1 82398020 169356218 /nfs/dbraw/zinc/35/62/18/169356218.db2.gz HFRKUJGAVYQNBA-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM O=C([O-])c1cc(O)cc(O)c1CO 28641546 169356260 /nfs/dbraw/zinc/35/62/60/169356260.db2.gz ZCLQMXZHBQFNLS-UHFFFAOYSA-N -1 0 184.147 0.288 10 0 ACAERM O=C([O-])c1cc(Cl)cc[n+]1[O-] 196077563 169356261 /nfs/dbraw/zinc/35/62/61/169356261.db2.gz WQTQZGQMYJKOGW-UHFFFAOYSA-N -1 0 173.555 0.672 10 0 ACAERM O=C([O-])c1cc(F)cc(NCCO)c1 82710854 169356272 /nfs/dbraw/zinc/35/62/72/169356272.db2.gz UVMIWYLETMNWMQ-UHFFFAOYSA-N -1 0 199.181 0.928 10 0 ACAERM O=C([O-])c1cc(SCCO)ccn1 36335899 169356274 /nfs/dbraw/zinc/35/62/74/169356274.db2.gz IDQBFTMOAKOFIV-UHFFFAOYSA-N -1 0 199.231 0.864 10 0 ACAERM O=C([O-])c1cc(Cn2cncn2)on1 42416895 169356315 /nfs/dbraw/zinc/35/63/15/169356315.db2.gz RSRJCEITEPXCLC-UHFFFAOYSA-N -1 0 194.150 0.013 10 0 ACAERM O=C1C=C(C(=O)[O-])C(=O)NC1 20417551 169356356 /nfs/dbraw/zinc/35/63/56/169356356.db2.gz HMWBKGWZJLYNIV-UHFFFAOYSA-N -1 0 155.109 0.191 10 0 ACAERM O=C([O-])c1cc2c(cn1)CNC2=O 82870085 169356364 /nfs/dbraw/zinc/35/63/64/169356364.db2.gz FPGWXSWKYPYUGT-UHFFFAOYSA-N -1 0 178.147 0.023 10 0 ACAERM O=C1CC(C(=O)[O-])C(=O)S1 39060380 169356368 /nfs/dbraw/zinc/35/63/68/169356368.db2.gz CYFCJIWTRXEZIG-UHFFFAOYSA-N -1 0 160.150 0.858 10 0 ACAERM O=C([O-])c1cc(Cn2ccnc2)on1 16943972 169356428 /nfs/dbraw/zinc/35/64/28/169356428.db2.gz LSYLTHRMZKFKFE-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM O=C([O-])c1cc(O)c2c[nH]nc2c1 89196489 169356451 /nfs/dbraw/zinc/35/64/51/169356451.db2.gz GINJTLZOVWEQPT-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM O=C([O-])c1cc2c(cn1)OCC2 39058455 169356504 /nfs/dbraw/zinc/35/65/04/169356504.db2.gz WSWXGLJGQDOZOL-UHFFFAOYSA-N -1 0 165.148 0.715 10 0 ACAERM O=C([O-])c1cc2[nH]c(=O)[nH]c2s1 74284199 169356527 /nfs/dbraw/zinc/35/65/27/169356527.db2.gz DTUQGXOPFGXKRX-UHFFFAOYSA-N -1 0 184.176 0.616 10 0 ACAERM O=C([O-])c1cc2c(o1)CNCC2=O 76604743 169356536 /nfs/dbraw/zinc/35/65/36/169356536.db2.gz PVRPIAKBCSCTMA-UHFFFAOYSA-N -1 0 181.147 0.264 10 0 ACAERM O=C([O-])c1cc(O)c2oc(=O)[nH]c2c1 82895227 169356561 /nfs/dbraw/zinc/35/65/61/169356561.db2.gz SUNSPZGVLHGQLP-UHFFFAOYSA-N -1 0 195.130 0.525 10 0 ACAERM O=C([O-])c1cc(OCCF)no1 39089940 169356627 /nfs/dbraw/zinc/35/66/27/169356627.db2.gz VFHYHBZLYHQLQI-UHFFFAOYSA-N -1 0 175.115 0.721 10 0 ACAERM O=C([O-])c1cc(F)c(=O)[nH]c1Cl 113720991 169356656 /nfs/dbraw/zinc/35/66/56/169356656.db2.gz XGSLNYBJMNOLDZ-UHFFFAOYSA-N -1 0 191.545 0.866 10 0 ACAERM O=C([O-])c1cc(F)[nH]c(=O)c1 95762010 169356671 /nfs/dbraw/zinc/35/66/71/169356671.db2.gz SVFFYYCFDDITTE-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM O=C([O-])c1cc2c(o1)CCN2 82407518 169356708 /nfs/dbraw/zinc/35/67/08/169356708.db2.gz BTWRBSRZPIUGTN-UHFFFAOYSA-N -1 0 153.137 0.946 10 0 ACAERM O=C([O-])c1cc(F)cc(=O)o1 39066763 169356727 /nfs/dbraw/zinc/35/67/27/169356727.db2.gz TVDHCTBVVVIUOR-UHFFFAOYSA-N -1 0 158.084 0.477 10 0 ACAERM O=C([O-])c1cc(=O)o[nH]1 76500247 169356789 /nfs/dbraw/zinc/35/67/89/169356789.db2.gz ZZNIXXBLKCWMEF-UHFFFAOYSA-N -1 0 129.071 0.078 10 0 ACAERM O=C([O-])c1cc(=O)[nH]c2c1CCO2 75570392 169356833 /nfs/dbraw/zinc/35/68/33/169356833.db2.gz KVWIAPLBCCBMLJ-UHFFFAOYSA-N -1 0 181.147 0.420 10 0 ACAERM O=C([O-])c1cc(NCCCO)ccn1 52861035 169356842 /nfs/dbraw/zinc/35/68/42/169356842.db2.gz AQPYXRQHUIZQQZ-UHFFFAOYSA-N -1 0 196.206 0.574 10 0 ACAERM O=C([O-])c1cc2[nH][nH]cc-2n1 40845396 169356885 /nfs/dbraw/zinc/35/68/85/169356885.db2.gz JESHBAKAUQDDRC-UHFFFAOYSA-N -1 0 151.125 0.589 10 0 ACAERM O=C([O-])c1cc(O)c2oc(=O)oc2c1 62720315 169356957 /nfs/dbraw/zinc/35/69/57/169356957.db2.gz PHEDSZNJFFEKLL-UHFFFAOYSA-N -1 0 196.114 0.790 10 0 ACAERM O=C([O-])c1cc(=O)cc(F)[nH]1 95765811 169357033 /nfs/dbraw/zinc/35/70/33/169357033.db2.gz IJDGKDYCSDDIRS-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM O=C([O-])c1cc(=O)[nH]nc1Cl 32220120 169357040 /nfs/dbraw/zinc/35/70/40/169357040.db2.gz OQRFFLYMDWEWAG-UHFFFAOYSA-N -1 0 174.543 0.534 10 0 ACAERM O=C([O-])c1cc(F)cc(=O)[nH]1 95765932 169357042 /nfs/dbraw/zinc/35/70/42/169357042.db2.gz MVALFQBRRITTPM-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM O=C([O-])c1cc2nc[nH]c2cc1O 113642081 169357158 /nfs/dbraw/zinc/35/71/58/169357158.db2.gz HQFOHVQYKTWMIN-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM O=C([O-])c1ccc(C2OCCO2)nc1 95762312 169357167 /nfs/dbraw/zinc/35/71/67/169357167.db2.gz XEJIACYKKHAIGY-UHFFFAOYSA-N -1 0 195.174 0.825 10 0 ACAERM O=C([O-])c1cc2cncnn2c1 82404721 169357185 /nfs/dbraw/zinc/35/71/85/169357185.db2.gz SFUIIJZOWVIBHA-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM O=C([O-])c1cc2nncnc2cn1 98103142 169357187 /nfs/dbraw/zinc/35/71/87/169357187.db2.gz GOBDFUDUOVVODK-UHFFFAOYSA-N -1 0 176.135 0.118 10 0 ACAERM O=C([O-])c1ccc(CNO)cc1 34115469 169357202 /nfs/dbraw/zinc/35/72/02/169357202.db2.gz PHYSUHDASVRLLL-UHFFFAOYSA-N -1 0 167.164 0.864 10 0 ACAERM O=C([O-])c1cc2n[nH]cnc-2n1 82409263 169357213 /nfs/dbraw/zinc/35/72/13/169357213.db2.gz DPIPICZQHLNHQW-UHFFFAOYSA-N -1 0 164.124 0.051 10 0 ACAERM O=C([O-])c1cc2ncccc2oc1=O 39223778 169357241 /nfs/dbraw/zinc/35/72/41/169357241.db2.gz VHDIUUOUOTZHRK-UHFFFAOYSA-N -1 0 191.142 0.886 10 0 ACAERM O=C([O-])c1cc2ncnnc2cn1 98103141 169357254 /nfs/dbraw/zinc/35/72/54/169357254.db2.gz UROLJRZNHTXBFD-UHFFFAOYSA-N -1 0 176.135 0.118 10 0 ACAERM O=C([O-])c1cc2ccnnc2cn1 82399233 169357260 /nfs/dbraw/zinc/35/72/60/169357260.db2.gz SPSDENGJFLXTIS-UHFFFAOYSA-N -1 0 175.147 0.723 10 0 ACAERM O=C([O-])c1cc2occ(CO)c2[nH]1 40974612 169357297 /nfs/dbraw/zinc/35/72/97/169357297.db2.gz KUYFPJWLZXCSOC-UHFFFAOYSA-N -1 0 181.147 0.951 10 0 ACAERM O=C([O-])c1ccc(N2CC[C@@H](O)C2)o1 61712670 169357310 /nfs/dbraw/zinc/35/73/10/169357310.db2.gz JSRQGDBNWLIGBW-ZCFIWIBFSA-N -1 0 197.190 0.549 10 0 ACAERM O=C([O-])c1ccc(-n2cncn2)o1 50907363 169357324 /nfs/dbraw/zinc/35/73/24/169357324.db2.gz RKMNRSHRJUXIOO-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM O=C([O-])c1cc2nc[nH]c2[nH]1 82408276 169357413 /nfs/dbraw/zinc/35/74/13/169357413.db2.gz KABRWNDZSBPAOZ-UHFFFAOYSA-N -1 0 151.125 0.589 10 0 ACAERM O=C([O-])c1cc2ocnc2[nH]1 36533596 169357425 /nfs/dbraw/zinc/35/74/25/169357425.db2.gz MIZFEOBWVJHCNL-UHFFFAOYSA-N -1 0 152.109 0.854 10 0 ACAERM O=C([O-])c1ccc(N2CC[C@H](O)C2)o1 61712669 169357445 /nfs/dbraw/zinc/35/74/45/169357445.db2.gz JSRQGDBNWLIGBW-LURJTMIESA-N -1 0 197.190 0.549 10 0 ACAERM O=C([O-])c1cc2n[nH]c(Cl)nc-2n1 82384124 169357450 /nfs/dbraw/zinc/35/74/50/169357450.db2.gz UCUPGIKPGHVDQC-UHFFFAOYSA-N -1 0 198.569 0.705 10 0 ACAERM O=C([O-])c1cc2ncoc2cn1 89211705 169357479 /nfs/dbraw/zinc/35/74/79/169357479.db2.gz MKAOHTDCRKTSMO-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM O=C([O-])c1cc2cc[nH+][n-]c-2n1 82404716 169357505 /nfs/dbraw/zinc/35/75/05/169357505.db2.gz ILPZKYLBBFMCCV-UHFFFAOYSA-N -1 0 163.136 0.656 10 0 ACAERM O=C([O-])c1cc2c[nH]ncc-2n1 82404715 169357515 /nfs/dbraw/zinc/35/75/15/169357515.db2.gz QHODKLHBXPROQI-UHFFFAOYSA-N -1 0 163.136 0.656 10 0 ACAERM O=C([O-])c1ccc(COCCO)cc1 19870480 169357596 /nfs/dbraw/zinc/35/75/96/169357596.db2.gz VEGSNQAJMLOUPC-UHFFFAOYSA-N -1 0 196.202 0.894 10 0 ACAERM O=C([O-])c1cc2n(c(=O)c1)CCC2 82397390 169357641 /nfs/dbraw/zinc/35/76/41/169357641.db2.gz DRFIGVXTMBMLHJ-UHFFFAOYSA-N -1 0 179.175 0.493 10 0 ACAERM O=C([O-])c1ccc(=O)n2ccccc12 34615443 169357683 /nfs/dbraw/zinc/35/76/83/169357683.db2.gz CJMRUZLKISYQCE-UHFFFAOYSA-N -1 0 189.170 0.998 10 0 ACAERM O=C([O-])c1cc2ccncc2oc1=O 75580010 169357714 /nfs/dbraw/zinc/35/77/14/169357714.db2.gz NTXMLLHQWXQSRD-UHFFFAOYSA-N -1 0 191.142 0.886 10 0 ACAERM O=C([O-])c1ccc(CCO)cn1 85343512 169357818 /nfs/dbraw/zinc/35/78/18/169357818.db2.gz MNXZDYWRLRTGRW-UHFFFAOYSA-N -1 0 167.164 0.315 10 0 ACAERM O=C([O-])c1ccc(CN2CC(O)C2)o1 70840575 169357864 /nfs/dbraw/zinc/35/78/64/169357864.db2.gz SJJBDTCDZQGDME-UHFFFAOYSA-N -1 0 197.190 0.154 10 0 ACAERM O=C([O-])c1ccc(C(CO)CO)cc1 3597285 169357901 /nfs/dbraw/zinc/35/79/01/169357901.db2.gz AWBNPEMOBUZKJA-UHFFFAOYSA-N -1 0 196.202 0.453 10 0 ACAERM O=C([O-])c1cc2n(c(=O)c1)CCCC2 82388407 169357903 /nfs/dbraw/zinc/35/79/03/169357903.db2.gz KOFKEXDSSJIDJA-UHFFFAOYSA-N -1 0 193.202 0.883 10 0 ACAERM O=C([O-])c1ccc(SCCO)nc1 36335900 169358192 /nfs/dbraw/zinc/35/81/92/169358192.db2.gz UWDFVLASDGQCRR-UHFFFAOYSA-N -1 0 199.231 0.864 10 0 ACAERM O=C([O-])c1ccc(NCCO)o1 52861024 169358200 /nfs/dbraw/zinc/35/82/00/169358200.db2.gz QSXHDANVLFLOAA-UHFFFAOYSA-N -1 0 171.152 0.382 10 0 ACAERM O=C([O-])c1ccc2[nH]ccn2c1=O 89202318 169358258 /nfs/dbraw/zinc/35/82/58/169358258.db2.gz ZVJQJORORAYDFR-UHFFFAOYSA-N -1 0 178.147 0.326 10 0 ACAERM O=C([O-])c1ccc(NCCO)c(F)c1 54527575 169358261 /nfs/dbraw/zinc/35/82/61/169358261.db2.gz VCQKREPAXIUDGU-UHFFFAOYSA-N -1 0 199.181 0.928 10 0 ACAERM O=C([O-])c1ccc(O)cc1CO 14455098 169358274 /nfs/dbraw/zinc/35/82/74/169358274.db2.gz XPKIWJABOCLFEZ-UHFFFAOYSA-N -1 0 168.148 0.583 10 0 ACAERM O=C([O-])c1ccc(NCCCO)o1 52861041 169358278 /nfs/dbraw/zinc/35/82/78/169358278.db2.gz BGTZHNACLNDQLK-UHFFFAOYSA-N -1 0 185.179 0.772 10 0 ACAERM O=C([O-])c1ccc(OCCO)o1 50907571 169358330 /nfs/dbraw/zinc/35/83/30/169358330.db2.gz VQALUAOGNXVNBS-UHFFFAOYSA-N -1 0 172.136 0.349 10 0 ACAERM O=C([O-])c1ccc(OCCCO)o1 50907658 169358442 /nfs/dbraw/zinc/35/84/42/169358442.db2.gz GGFNDRQKMOADCW-UHFFFAOYSA-N -1 0 186.163 0.739 10 0 ACAERM O=C1CC=C(C(=O)[O-])O1 6863475 169358454 /nfs/dbraw/zinc/35/84/54/169358454.db2.gz JVUTYZQGCHCOPB-UHFFFAOYSA-N -1 0 128.083 0.683 10 0 in-man,metabolite ACAERM O=C([O-])c1ccc(OCCO)nc1 19870764 169358505 /nfs/dbraw/zinc/35/85/05/169358505.db2.gz LVSIATNCUCNNAR-UHFFFAOYSA-N -1 0 183.163 0.151 10 0 ACAERM O=C([O-])c1ccc(=S)[nH]n1 42137145 169358530 /nfs/dbraw/zinc/35/85/30/169358530.db2.gz ZYQWFBCBVUNWSQ-UHFFFAOYSA-N -1 0 156.166 0.464 10 0 ACAERM O=C([O-])c1cccc2[nH]oc(=O)c12 108460251 169358755 /nfs/dbraw/zinc/35/87/55/169358755.db2.gz HJRQDIDWKHJPEV-UHFFFAOYSA-N -1 0 179.131 0.819 10 0 ACAERM O=C([O-])c1cccc2c1C=NC2=O 85346344 169358770 /nfs/dbraw/zinc/35/87/70/169358770.db2.gz NSLSSKVLTRHACJ-UHFFFAOYSA-N -1 0 175.143 0.958 10 0 ACAERM O=C([O-])c1cccc(F)c1NCCO 54205683 169358805 /nfs/dbraw/zinc/35/88/05/169358805.db2.gz HOKIESVDYXVKLX-UHFFFAOYSA-N -1 0 199.181 0.928 10 0 ACAERM O=C([O-])c1cccc(OCCCO)n1 51041628 169358831 /nfs/dbraw/zinc/35/88/31/169358831.db2.gz QMQBFDUMILQXMJ-UHFFFAOYSA-N -1 0 197.190 0.541 10 0 ACAERM O=C([O-])c1ccnn1-c1ccccn1 83183949 169358960 /nfs/dbraw/zinc/35/89/60/169358960.db2.gz OVZVWDITHBBFCO-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM O=C([O-])c1cn2c(n1)CSCC2 83275995 169359005 /nfs/dbraw/zinc/35/90/05/169359005.db2.gz XSZHZUSYRYURRU-UHFFFAOYSA-N -1 0 184.220 0.828 10 0 ACAERM O=C([O-])c1cnc2n1CC(F)=CO2 95913232 169359023 /nfs/dbraw/zinc/35/90/23/169359023.db2.gz AIBFSYIAFFKRTC-UHFFFAOYSA-N -1 0 184.126 0.785 10 0 ACAERM O=C([O-])c1cnc(N2CCOCC2)o1 82384675 169359037 /nfs/dbraw/zinc/35/90/37/169359037.db2.gz LWSPXENOEUCOBX-UHFFFAOYSA-N -1 0 198.178 0.209 10 0 ACAERM O=C([O-])c1cnc2nsnc2c1 35577502 169359038 /nfs/dbraw/zinc/35/90/38/169359038.db2.gz VZTZHGJRHCTWTA-UHFFFAOYSA-N -1 0 181.176 0.785 10 0 ACAERM O=C([O-])c1cn(-c2cn[nH]c2)cn1 76602433 169359056 /nfs/dbraw/zinc/35/90/56/169359056.db2.gz NXTYSMJHYKCSCR-UHFFFAOYSA-N -1 0 178.151 0.294 10 0 ACAERM O=C([O-])c1cnc(CO)s1 39063424 169359072 /nfs/dbraw/zinc/35/90/72/169359072.db2.gz OPSZXGOORISTNR-UHFFFAOYSA-N -1 0 159.166 0.334 10 0 ACAERM O=C([O-])c1cnc(N2CCCC2)o1 82395523 169359077 /nfs/dbraw/zinc/35/90/77/169359077.db2.gz SXPXUZNSRLBQMG-UHFFFAOYSA-N -1 0 182.179 0.973 10 0 ACAERM O=C([O-])c1cnc2cncn2c1 84326452 169359090 /nfs/dbraw/zinc/35/90/90/169359090.db2.gz SBKGFENLLSWSIG-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM O=C([O-])c1cc[nH]c2c[nH]c(=O)c1-2 82870081 169359155 /nfs/dbraw/zinc/35/91/55/169359155.db2.gz FHAUHAQRCYDKAO-UHFFFAOYSA-N -1 0 178.147 0.023 10 0 ACAERM O=C([O-])c1cnc2oncc2c1 82404433 169359171 /nfs/dbraw/zinc/35/91/71/169359171.db2.gz SSWQJXYXXDQVFM-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM O=C([O-])c1cn(Cc2ccco2)nn1 50213666 169359294 /nfs/dbraw/zinc/35/92/94/169359294.db2.gz ATCKHDOBWQTBST-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM O=C([O-])c1ccncc1N1CCC1 255963784 169359386 /nfs/dbraw/zinc/35/93/86/169359386.db2.gz AZVFFVZDYDVAAF-UHFFFAOYSA-N -1 0 178.191 0.990 10 0 ACAERM O=C([O-])c1cnc2c(c1)COC2 82851196 169359439 /nfs/dbraw/zinc/35/94/39/169359439.db2.gz AGKLLTIBCYMULN-UHFFFAOYSA-N -1 0 165.148 0.810 10 0 ACAERM O=C([O-])c1cnc(-n2cccn2)nc1 95757104 169359450 /nfs/dbraw/zinc/35/94/50/169359450.db2.gz LMEVZGZYIQYYNG-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1cnc(CF)[n-]c1=O 40543688 169359490 /nfs/dbraw/zinc/35/94/90/169359490.db2.gz CXZZQIMKZOIWCC-UHFFFAOYSA-N -1 0 172.115 0.350 10 0 ACAERM O=C([O-])c1ccnc2c1COCC2 82397410 169359511 /nfs/dbraw/zinc/35/95/11/169359511.db2.gz OIMQTPOPAQCTQE-UHFFFAOYSA-N -1 0 179.175 0.853 10 0 ACAERM O=C([O-])c1ccnc2occc(=O)c12 82390178 169359535 /nfs/dbraw/zinc/35/95/35/169359535.db2.gz OUDLENMGRSLEDA-UHFFFAOYSA-N -1 0 191.142 0.886 10 0 ACAERM O=C([O-])c1cn(CC2CC2)ccc1=O 40542561 169359537 /nfs/dbraw/zinc/35/95/37/169359537.db2.gz UDPJENZSJNMHLJ-UHFFFAOYSA-N -1 0 193.202 0.957 10 0 ACAERM O=C([O-])c1ccsc1CO 36458717 169359593 /nfs/dbraw/zinc/35/95/93/169359593.db2.gz ZBLYLKPMGPWOCV-UHFFFAOYSA-N -1 0 158.178 0.939 10 0 ACAERM O=C([O-])c1ccnc2c1OCCN2 95764349 169359619 /nfs/dbraw/zinc/35/96/19/169359619.db2.gz MIPOWKMLQIWFBH-UHFFFAOYSA-N -1 0 180.163 0.584 10 0 ACAERM O=C([O-])c1cnc(-c2nc[nH]n2)s1 40998543 169359654 /nfs/dbraw/zinc/35/96/54/169359654.db2.gz PFJZXPMYXKCSPB-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM O=C([O-])c1cn(CCCCCO)nn1 51021801 169359679 /nfs/dbraw/zinc/35/96/79/169359679.db2.gz PZKLRCQFFPEFNP-UHFFFAOYSA-N -1 0 199.210 0.139 10 0 ACAERM O=C([O-])c1c[nH+]c2n1CCCN2 82402664 169359684 /nfs/dbraw/zinc/35/96/84/169359684.db2.gz OWECSFHBRKIJGL-UHFFFAOYSA-N -1 0 167.168 0.397 10 0 ACAERM O=C([O-])c1cnc2ncncc2c1 59330209 169359719 /nfs/dbraw/zinc/35/97/19/169359719.db2.gz XVRCWGVHAICWOW-UHFFFAOYSA-N -1 0 175.147 0.723 10 0 ACAERM O=C([O-])c1cnc2n(c1=O)CCCC2 39305349 169359724 /nfs/dbraw/zinc/35/97/24/169359724.db2.gz BZGLCXAARJPJGG-UHFFFAOYSA-N -1 0 194.190 0.278 10 0 ACAERM O=C([O-])c1ccnc2nnsc12 82396174 169359727 /nfs/dbraw/zinc/35/97/27/169359727.db2.gz JOWJCLLTAZXAGG-UHFFFAOYSA-N -1 0 181.176 0.785 10 0 ACAERM O=C([O-])c1cnc2n1CCS2 39058844 169359731 /nfs/dbraw/zinc/35/97/31/169359731.db2.gz JECVWJUSYJVNEL-UHFFFAOYSA-N -1 0 170.193 0.687 10 0 ACAERM O=C([O-])c1cn(-c2cncnc2)cn1 76634031 169359742 /nfs/dbraw/zinc/35/97/42/169359742.db2.gz ZVUJHAHLDCZFME-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1cn(-c2ccon2)cn1 76602976 169359811 /nfs/dbraw/zinc/35/98/11/169359811.db2.gz VAIJSMYVQGUDQM-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM O=C([O-])c1ccoc1CO 35432596 169359868 /nfs/dbraw/zinc/35/98/68/169359868.db2.gz NPVYVNWONHWTPX-UHFFFAOYSA-N -1 0 142.110 0.470 10 0 ACAERM O=C([O-])c1cnc2ncncc2c1O 74273761 169359938 /nfs/dbraw/zinc/35/99/38/169359938.db2.gz QNTJNRVUVPHJST-UHFFFAOYSA-N -1 0 191.146 0.429 10 0 ACAERM O=C([O-])c1csc(CO)c1 83822467 169360142 /nfs/dbraw/zinc/36/01/42/169360142.db2.gz CVRVVEXSOMXCED-UHFFFAOYSA-N -1 0 158.178 0.939 10 0 ACAERM O=C([O-])c1coc([C@H]2CCOC2)n1 51075445 169360162 /nfs/dbraw/zinc/36/01/62/169360162.db2.gz YOJOJTIGPQRFAJ-YFKPBYRVSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])c1csc(CCO)n1 36220764 169360175 /nfs/dbraw/zinc/36/01/75/169360175.db2.gz CBCQMOMIPGXUJE-UHFFFAOYSA-N -1 0 173.193 0.376 10 0 ACAERM O=C([O-])c1cnnn1-c1nccs1 62425090 169360200 /nfs/dbraw/zinc/36/02/00/169360200.db2.gz NYJOPIQSLSAZAB-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])c1cnccc1-n1cncn1 15446369 169360235 /nfs/dbraw/zinc/36/02/35/169360235.db2.gz GEILSGWXWVZRQO-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1cnoc1Cn1ccnc1 77056259 169360292 /nfs/dbraw/zinc/36/02/92/169360292.db2.gz HRSRHENYUNBZIZ-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM O=C(O)c1co[n-]c1=O 6524160 169360300 /nfs/dbraw/zinc/36/03/00/169360300.db2.gz JLPHBZYAQYOJND-UHFFFAOYSA-N -1 0 129.071 0.078 10 0 in-vivo ACAERM O=C([O-])c1cnn(Cc2ncon2)c1 36777928 169360319 /nfs/dbraw/zinc/36/03/19/169360319.db2.gz GGPGHDVKYXGFOP-UHFFFAOYSA-N -1 0 194.150 0.013 10 0 ACAERM O=C([O-])c1cnn([C@@H]2CCC[C@H]2O)c1 54599373 169360334 /nfs/dbraw/zinc/36/03/34/169360334.db2.gz FWHNMNJOSGADQG-HTQZYQBOSA-N -1 0 196.206 0.667 10 0 ACAERM O=C([O-])c1cnn2ccc(CO)cc12 82389121 169360442 /nfs/dbraw/zinc/36/04/42/169360442.db2.gz YSAFQADJBAHDTG-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM O=C([O-])c1cscc1CO 32135602 169360446 /nfs/dbraw/zinc/36/04/46/169360446.db2.gz HEHYKJRUMPEYJV-UHFFFAOYSA-N -1 0 158.178 0.939 10 0 ACAERM O=C([O-])c1coc2c1CNN2 39057703 169360463 /nfs/dbraw/zinc/36/04/63/169360463.db2.gz RVVAIGLLPNBLQU-UHFFFAOYSA-N -1 0 154.125 0.408 10 0 ACAERM O=C([O-])c1cnn([C@H]2CCC[C@H]2O)c1 54599374 169360465 /nfs/dbraw/zinc/36/04/65/169360465.db2.gz FWHNMNJOSGADQG-JGVFFNPUSA-N -1 0 196.206 0.667 10 0 ACAERM O=C([O-])c1c[nH]oc1=O 59679680 169360470 /nfs/dbraw/zinc/36/04/70/169360470.db2.gz RCAJRUZHAKLDHR-UHFFFAOYSA-N -1 0 129.071 0.078 10 0 ACAERM O=C([O-])c1coc(CN2CCCC2)n1 38392633 169360503 /nfs/dbraw/zinc/36/05/03/169360503.db2.gz IVSFBKFNMKSNJO-UHFFFAOYSA-N -1 0 196.206 0.969 10 0 ACAERM O=C([O-])c1cnn2cccc(CO)c12 62319398 169360516 /nfs/dbraw/zinc/36/05/16/169360516.db2.gz YPSNIJYCYKVTGH-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM O=C([O-])c1cnn(CCCCCO)c1 51021449 169360548 /nfs/dbraw/zinc/36/05/48/169360548.db2.gz UFOASGREFAGSHG-UHFFFAOYSA-N -1 0 198.222 0.744 10 0 ACAERM O=C([O-])c1csnc1CO 39063450 169360583 /nfs/dbraw/zinc/36/05/83/169360583.db2.gz LMTWBQNAVNKXHI-UHFFFAOYSA-N -1 0 159.166 0.334 10 0 ACAERM O=C([O-])c1cncc2n[nH]nc12 40541301 169360586 /nfs/dbraw/zinc/36/05/86/169360586.db2.gz LDXAGXAUPAKKCZ-UHFFFAOYSA-N -1 0 164.124 0.051 10 0 ACAERM O=C([O-])c1cnn2c1CCCC2=O 82396781 169360600 /nfs/dbraw/zinc/36/06/00/169360600.db2.gz CYNIZDNQYAOVKG-UHFFFAOYSA-N -1 0 180.163 0.558 10 0 ACAERM O=C([O-])c1csc2nncn12 76860847 169360617 /nfs/dbraw/zinc/36/06/17/169360617.db2.gz PCSKWTJLSARFCT-UHFFFAOYSA-N -1 0 169.165 0.489 10 0 ACAERM O=C([O-])c1coc([C@@H]2COCCO2)n1 55305977 169360632 /nfs/dbraw/zinc/36/06/32/169360632.db2.gz FFAMEPDVTZDYSE-LURJTMIESA-N -1 0 199.162 0.461 10 0 ACAERM O=C([O-])c1cnn(Cc2ccno2)c1 36777933 169360650 /nfs/dbraw/zinc/36/06/50/169360650.db2.gz PIMQZHYVJAMRQL-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM O=C([O-])c1coc([C@@H]2CCOC2)n1 51075444 169360665 /nfs/dbraw/zinc/36/06/65/169360665.db2.gz YOJOJTIGPQRFAJ-RXMQYKEDSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])c1cnn2c1CCC2=O 82403222 169360685 /nfs/dbraw/zinc/36/06/85/169360685.db2.gz KUEFIWAJOMKXOD-UHFFFAOYSA-N -1 0 166.136 0.168 10 0 ACAERM O=C([O-])c1cnn([C@@H]2CCC[C@@H]2O)c1 54599371 169360711 /nfs/dbraw/zinc/36/07/11/169360711.db2.gz FWHNMNJOSGADQG-SFYZADRCSA-N -1 0 196.206 0.667 10 0 ACAERM O=C([O-])c1cs[nH]c1=O 38915919 169360716 /nfs/dbraw/zinc/36/07/16/169360716.db2.gz ZBVBEDHSKUCFEQ-UHFFFAOYSA-N -1 0 145.139 0.547 10 0 ACAERM O=C([O-])c1cncn1C1CC1 76589301 169360725 /nfs/dbraw/zinc/36/07/25/169360725.db2.gz DYSGRHCXXAJAQR-UHFFFAOYSA-N -1 0 152.153 0.916 10 0 ACAERM O=C([O-])c1coc([C@H]2COCCO2)n1 55305979 169360735 /nfs/dbraw/zinc/36/07/35/169360735.db2.gz FFAMEPDVTZDYSE-ZCFIWIBFSA-N -1 0 199.162 0.461 10 0 ACAERM O=C([O-])c1cnn(Cn2ccnc2)c1 73739764 169360777 /nfs/dbraw/zinc/36/07/77/169360777.db2.gz WMAVZTLOFMIFMF-UHFFFAOYSA-N -1 0 192.178 0.284 10 0 ACAERM O=C([O-])c1cocc1CO 75528326 169360853 /nfs/dbraw/zinc/36/08/53/169360853.db2.gz ZQOHZOYHFHPRBL-UHFFFAOYSA-N -1 0 142.110 0.470 10 0 ACAERM O=C([O-])c1n(O)c2ccccc2[n+]1[O-] 95923080 169360857 /nfs/dbraw/zinc/36/08/57/169360857.db2.gz RHQSTHZCUWNEGJ-UHFFFAOYSA-N -1 0 194.146 0.210 10 0 ACAERM O=C([O-])c1cnn(-c2cccnn2)c1 52831862 169360867 /nfs/dbraw/zinc/36/08/67/169360867.db2.gz FECIRGKVGABQGZ-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1cnnn1CC(F)(F)F 95774085 169360925 /nfs/dbraw/zinc/36/09/25/169360925.db2.gz YUUOOQXLGBZQAB-UHFFFAOYSA-N -1 0 195.100 0.539 10 0 ACAERM O=C([O-])c1cncc(-n2cnnc2)c1 62948219 169360956 /nfs/dbraw/zinc/36/09/56/169360956.db2.gz ADXNJRDHUXBJCJ-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1cnn(-c2ccncn2)c1 43299486 169361020 /nfs/dbraw/zinc/36/10/20/169361020.db2.gz XWFLXQKUMSESBV-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1cnn([C@H]2CCC[C@@H]2O)c1 54599372 169361079 /nfs/dbraw/zinc/36/10/79/169361079.db2.gz FWHNMNJOSGADQG-YUMQZZPRSA-N -1 0 196.206 0.667 10 0 ACAERM O=C([O-])c1nn([N+](=O)[O-])cc1Cl 2537485 169361240 /nfs/dbraw/zinc/36/12/40/169361240.db2.gz QQIGNVJUYXZTRW-UHFFFAOYSA-N -1 0 191.530 0.275 10 0 ACAERM O=C([S-])C1N=NC(=S)S1 33986488 169362063 /nfs/dbraw/zinc/36/20/63/169362063.db2.gz ITYXUANBHURHBJ-UHFFFAOYSA-N -1 0 178.263 0.897 10 0 ACAERM O=C([S-])[C@@H]1CCCO1 138770692 169362179 /nfs/dbraw/zinc/36/21/79/169362179.db2.gz VXYYXBQTPJTYOB-BYPYZUCNSA-N -1 0 132.184 0.622 10 0 ACAERM O=C(c1nc[nH]n1)C(F)(F)F 75855177 169364616 /nfs/dbraw/zinc/36/46/16/169364616.db2.gz JVQCXIAHNVEUBH-UHFFFAOYSA-N -1 0 165.074 0.550 10 0 ACAERM O=C1CC=C(C(=O)[O-])C=CN1 39066317 169368078 /nfs/dbraw/zinc/36/80/78/169368078.db2.gz LBJSLLUCTQNCJY-UHFFFAOYSA-N -1 0 153.137 0.031 10 0 ACAERM O=C1C=C([O-])[C@H]2[C@H](C1)C1CC[NH+]2CC1 105336330 169368100 /nfs/dbraw/zinc/36/81/00/169368100.db2.gz XVNTVKHMLLWNHC-MWLCHTKSSA-N -1 0 193.246 0.629 10 0 ACAERM O=C1CC2(CCCCC2)[C@@H](C(=O)[O-])N1 76637198 169368270 /nfs/dbraw/zinc/36/82/70/169368270.db2.gz XIKOFHXTXVRLCS-MRVPVSSYSA-N -1 0 197.234 0.910 10 0 ACAERM O=C1C=C([O-])[C@H]2[C@@H](C1)C1CC[NH+]2CC1 105336334 169368291 /nfs/dbraw/zinc/36/82/91/169368291.db2.gz XVNTVKHMLLWNHC-GXSJLCMTSA-N -1 0 193.246 0.629 10 0 ACAERM O=C1CC2(CCCCC2)[C@H](C(=O)[O-])N1 76637200 169368486 /nfs/dbraw/zinc/36/84/86/169368486.db2.gz XIKOFHXTXVRLCS-QMMMGPOBSA-N -1 0 197.234 0.910 10 0 ACAERM O=c1cc(-c2ccco2)[n-][nH]1 138847452 169368912 /nfs/dbraw/zinc/36/89/12/169368912.db2.gz FEWKWZNYYJRAOD-UHFFFAOYSA-N -1 0 150.137 0.504 10 0 ACAERM O=C1CC(C(=O)[O-])=C(C(F)(F)F)N1 82386916 169368952 /nfs/dbraw/zinc/36/89/52/169368952.db2.gz HOKUELXGWZBENU-UHFFFAOYSA-N -1 0 195.096 0.407 10 0 ACAERM O=C1CC2(CCC2)[C@H](C(=O)[O-])N1 76597181 169368978 /nfs/dbraw/zinc/36/89/78/169368978.db2.gz RHKYBAXFOZZSGE-LURJTMIESA-N -1 0 169.180 0.130 10 0 ACAERM O=C1CC2(CCC2)[C@@H](C(=O)[O-])N1 76597180 169369007 /nfs/dbraw/zinc/36/90/07/169369007.db2.gz RHKYBAXFOZZSGE-ZCFIWIBFSA-N -1 0 169.180 0.130 10 0 ACAERM O=c1cc(-c2ccsc2)[n-][nH]1 100907206 169369024 /nfs/dbraw/zinc/36/90/24/169369024.db2.gz YYJNJYCELXDTCB-UHFFFAOYSA-N -1 0 166.205 0.972 10 0 ACAERM O=C1CC2(CCCC2)[C@@H](C(=O)[O-])N1 76607807 169369107 /nfs/dbraw/zinc/36/91/07/169369107.db2.gz CSXQGJIMLSFYHZ-SSDOTTSWSA-N -1 0 183.207 0.520 10 0 ACAERM O=C1CCC(=O)C1=C([O-])C(F)(F)F 100195945 169369274 /nfs/dbraw/zinc/36/92/74/169369274.db2.gz FITGGMUMTAFYJF-UHFFFAOYSA-N -1 0 194.108 0.666 10 0 ACAERM O=C1CC=C[C@@H](C(=O)[O-])C1 104701941 169369299 /nfs/dbraw/zinc/36/92/99/169369299.db2.gz VURGPNHBKLEFKN-RXMQYKEDSA-N -1 0 140.138 0.606 10 0 ACAERM O=C1CCC=C(C(=O)[O-])C1 22015608 169369552 /nfs/dbraw/zinc/36/95/52/169369552.db2.gz OBARLVULFAOTPR-UHFFFAOYSA-N -1 0 140.138 0.750 10 0 ACAERM O=C1CCC(=O)N1C(=S)[S-] 37263610 169369951 /nfs/dbraw/zinc/36/99/51/169369951.db2.gz XYQYGPCOEVZSKB-UHFFFAOYSA-N -1 0 175.234 0.350 10 0 ACAERM O=C1CC=CC=C(C(=O)[O-])C1 39066261 169369975 /nfs/dbraw/zinc/36/99/75/169369975.db2.gz ZKGYFBKAZIACTP-UHFFFAOYSA-N -1 0 152.149 0.917 10 0 ACAERM O=C1CC=C[C@H](C(=O)[O-])C1 104701938 169370058 /nfs/dbraw/zinc/37/00/58/169370058.db2.gz VURGPNHBKLEFKN-YFKPBYRVSA-N -1 0 140.138 0.606 10 0 ACAERM O=C1CCCC(=O)N1C1(C(=O)[O-])CC1 83342635 169370271 /nfs/dbraw/zinc/37/02/71/169370271.db2.gz JQGYWZYKDZAOST-UHFFFAOYSA-N -1 0 197.190 0.143 10 0 ACAERM O=C1CCC[C@@H](C(=O)[O-])S1 39066901 169371706 /nfs/dbraw/zinc/37/17/06/169371706.db2.gz WGVAGWNCBZDYQD-BYPYZUCNSA-N -1 0 160.194 0.883 10 0 ACAERM O=C1CCCc2[nH]c(C(=O)[O-])cc2N1 82387575 169372462 /nfs/dbraw/zinc/37/24/62/169372462.db2.gz IABATSUNVWTGDX-UHFFFAOYSA-N -1 0 194.190 0.988 10 0 ACAERM O=C1CCC[C@H](C(=O)[O-])S1 39066900 169372799 /nfs/dbraw/zinc/37/27/99/169372799.db2.gz WGVAGWNCBZDYQD-SCSAIBSYSA-N -1 0 160.194 0.883 10 0 ACAERM O=C1CCP(=O)([O-])CC1 103271006 169374889 /nfs/dbraw/zinc/37/48/89/169374889.db2.gz BJFVPBBNKHOEIT-UHFFFAOYSA-N -1 0 148.098 0.620 10 0 ACAERM O=C1CC[C@H](C(=O)[O-])[C@@H](C2CC2)N1 82394459 169375572 /nfs/dbraw/zinc/37/55/72/169375572.db2.gz OTKVELJYXMSFLD-POYBYMJQSA-N -1 0 183.207 0.376 10 0 ACAERM O=C1CC[C@@](C(=O)[O-])(C(F)(F)F)N1 197028708 169375750 /nfs/dbraw/zinc/37/57/50/169375750.db2.gz CPZQLLRWZKMQBY-RXMQYKEDSA-N -1 0 197.112 0.282 10 0 ACAERM O=C1CC[C@@H]2[C@H]1[C@@]2(F)C(=O)[O-] 39066748 169375919 /nfs/dbraw/zinc/37/59/19/169375919.db2.gz DONRFEOAFXSQFL-HGWBJXFBSA-N -1 0 158.128 0.388 10 0 ACAERM O=C1CC[C@](C(=O)[O-])(C(F)(F)F)N1 197028719 169376591 /nfs/dbraw/zinc/37/65/91/169376591.db2.gz CPZQLLRWZKMQBY-YFKPBYRVSA-N -1 0 197.112 0.282 10 0 ACAERM O=C1CC[C@H]2[C@@H]1[C@]2(F)C(=O)[O-] 39066746 169376746 /nfs/dbraw/zinc/37/67/46/169376746.db2.gz DONRFEOAFXSQFL-XUJUNTFYSA-N -1 0 158.128 0.388 10 0 ACAERM O=C1CCn2ncc(C(=O)[O-])c2C1 82396782 169377606 /nfs/dbraw/zinc/37/76/06/169377606.db2.gz VHLWBVTYYLSGGR-UHFFFAOYSA-N -1 0 180.163 0.097 10 0 ACAERM O=C1CCn2c(C(=O)[O-])cnc2C1 82396780 169377636 /nfs/dbraw/zinc/37/76/36/169377636.db2.gz HRTTXYPBAOKWCC-UHFFFAOYSA-N -1 0 180.163 0.097 10 0 ACAERM O=C1CCn2c(ccc2C(=O)[O-])C1 82397385 169377837 /nfs/dbraw/zinc/37/78/37/169377837.db2.gz GULQWAGOGIYISU-UHFFFAOYSA-N -1 0 179.175 0.702 10 0 ACAERM [O-]c1c[nH]c2snnc12 82410096 169378832 /nfs/dbraw/zinc/37/88/32/169378832.db2.gz SAONFIMTTQYGII-UHFFFAOYSA-N -1 0 141.155 0.146 10 0 ACAERM O=C1C=C([O-])c2c(O)cccc2OC1 196224221 169379232 /nfs/dbraw/zinc/37/92/32/169379232.db2.gz YINKEVSSUOSWPX-UHFFFAOYSA-N -1 0 192.170 0.927 10 0 ACAERM O=c1occ([O-])c2cnccc12 39407019 169379283 /nfs/dbraw/zinc/37/92/83/169379283.db2.gz HWWXVXJRKDCMGL-UHFFFAOYSA-N -1 0 163.132 0.435 10 0 ACAERM O=c1occ([O-])c2cccnc12 39407018 169379576 /nfs/dbraw/zinc/37/95/76/169379576.db2.gz SVOVNYUVHCCYRJ-UHFFFAOYSA-N -1 0 163.132 0.435 10 0 ACAERM O=C1CSC2=C(N1)[C@@H](C(=O)[O-])CC2 33503305 169379590 /nfs/dbraw/zinc/37/95/90/169379590.db2.gz RPKQCEMZHVTNTE-BYPYZUCNSA-N -1 0 199.231 0.556 10 0 ACAERM O=C1CSC2=C(N1)[C@H](C(=O)[O-])CC2 33503304 169379994 /nfs/dbraw/zinc/37/99/94/169379994.db2.gz RPKQCEMZHVTNTE-SCSAIBSYSA-N -1 0 199.231 0.556 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])n2cccc21 13480143 169380105 /nfs/dbraw/zinc/38/01/05/169380105.db2.gz IMIZZCOVJKIYFE-LURJTMIESA-N -1 0 165.148 0.700 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])N2C=CC=CC2=N1 11757621 169380336 /nfs/dbraw/zinc/38/03/36/169380336.db2.gz UZMJUNWTKARVRC-LURJTMIESA-N -1 0 192.174 0.154 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])[C@H](C2CCCC2)N1 82910046 169380379 /nfs/dbraw/zinc/38/03/79/169380379.db2.gz RKTGIAYCQUEYMP-APPZFPTMSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])[C@@H](C(F)(F)F)N1 82385396 169380381 /nfs/dbraw/zinc/38/03/81/169380381.db2.gz HWKYUXVHVWTVFA-FONMRSAGSA-N -1 0 197.112 0.138 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])[C@@H](c2ccco2)N1 82386872 169380495 /nfs/dbraw/zinc/38/04/95/169380495.db2.gz NTEZMHOMAUFECH-XRGYYRRGSA-N -1 0 195.174 0.541 10 0 ACAERM O=C1C[C@@H](CO)C[C@@H](C(=O)[O-])C1 75562027 169380502 /nfs/dbraw/zinc/38/05/02/169380502.db2.gz AWEIERBVWHIOAF-NTSWFWBYSA-N -1 0 172.180 0.049 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])C[C@H](CCO)C1 75577108 169380622 /nfs/dbraw/zinc/38/06/22/169380622.db2.gz CSTYXUJWSOQYHF-BQBZGAKWSA-N -1 0 186.207 0.439 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])C[C@@H](CO)C1 75562039 169380681 /nfs/dbraw/zinc/38/06/81/169380681.db2.gz AWEIERBVWHIOAF-RITPCOANSA-N -1 0 172.180 0.049 10 0 ACAERM O=C1C[C@@H](CCO)C[C@@H](C(=O)[O-])C1 75577106 169380807 /nfs/dbraw/zinc/38/08/07/169380807.db2.gz CSTYXUJWSOQYHF-NKWVEPMBSA-N -1 0 186.207 0.439 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])[C@H](c2ccco2)N1 82386873 169380850 /nfs/dbraw/zinc/38/08/50/169380850.db2.gz NTEZMHOMAUFECH-SVGQVSJJSA-N -1 0 195.174 0.541 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)N1 82385394 169380870 /nfs/dbraw/zinc/38/08/70/169380870.db2.gz HWKYUXVHVWTVFA-VVJJHMBFSA-N -1 0 197.112 0.138 10 0 ACAERM [O-]c1csc2nc(C3CC3)nn12 75411572 169380889 /nfs/dbraw/zinc/38/08/89/169380889.db2.gz MLYMPMIJQVBATQ-UHFFFAOYSA-N -1 0 181.220 0.901 10 0 ACAERM O=C1C[C@@H](CO)C[C@H](C(=O)[O-])C1 75562035 169380914 /nfs/dbraw/zinc/38/09/14/169380914.db2.gz AWEIERBVWHIOAF-WDSKDSINSA-N -1 0 172.180 0.049 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])[C@@H](C2CCCC2)N1 82910045 169381019 /nfs/dbraw/zinc/38/10/19/169381019.db2.gz RKTGIAYCQUEYMP-VXNVDRBHSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@@H]2C=C[C@H]1[C@H]2C(=O)[O-] 39066220 169381350 /nfs/dbraw/zinc/38/13/50/169381350.db2.gz PHELOSPSZYFIAK-BFHQHQDPSA-N -1 0 152.149 0.462 10 0 ACAERM O=C1C[C@@H]2C[C@H]1[C@H](C(=O)[O-])C2 16953167 169381393 /nfs/dbraw/zinc/38/13/93/169381393.db2.gz RUOYCLYBCGDWPG-NGJCXOISSA-N -1 0 154.165 0.686 10 0 ACAERM O=C1C[C@@H](c2ccco2)[C@H](C(=O)[O-])N1 39018198 169381711 /nfs/dbraw/zinc/38/17/11/169381711.db2.gz BDEPLYSBHKOGHX-YLWLKBPMSA-N -1 0 195.174 0.336 10 0 ACAERM O=C1C[C@@H]2C=C[C@H]1[C@@H]2C(=O)[O-] 39066218 169381818 /nfs/dbraw/zinc/38/18/18/169381818.db2.gz PHELOSPSZYFIAK-HBPOCXIASA-N -1 0 152.149 0.462 10 0 ACAERM O=C1C[C@H](CCO)C[C@H](C(=O)[O-])C1 75577109 169381927 /nfs/dbraw/zinc/38/19/27/169381927.db2.gz CSTYXUJWSOQYHF-RQJHMYQMSA-N -1 0 186.207 0.439 10 0 ACAERM O=C1C[C@H](C(=O)[O-])[C@@H](c2ccco2)N1 82386874 169382033 /nfs/dbraw/zinc/38/20/33/169382033.db2.gz NTEZMHOMAUFECH-XNCJUZBTSA-N -1 0 195.174 0.541 10 0 ACAERM O=C1C[C@H](C(=O)[O-])[C@H](C(F)(F)F)N1 82385393 169382073 /nfs/dbraw/zinc/38/20/73/169382073.db2.gz HWKYUXVHVWTVFA-ZAFYKAAXSA-N -1 0 197.112 0.138 10 0 ACAERM O=C1C[C@H](C(=O)[O-])[C@@H](C2CCCC2)N1 74240239 169382224 /nfs/dbraw/zinc/38/22/24/169382224.db2.gz RKTGIAYCQUEYMP-IONNQARKSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@H](CO)C[C@@H](C(=O)[O-])C1 75562031 169382257 /nfs/dbraw/zinc/38/22/57/169382257.db2.gz AWEIERBVWHIOAF-PHDIDXHHSA-N -1 0 172.180 0.049 10 0 ACAERM O=C1C[C@H](C(=O)[O-])N2C=CC=CC2=N1 11757622 169382347 /nfs/dbraw/zinc/38/23/47/169382347.db2.gz UZMJUNWTKARVRC-ZCFIWIBFSA-N -1 0 192.174 0.154 10 0 ACAERM O=C1C[C@H](CCO)C[C@@H](C(=O)[O-])C1 75577107 169382364 /nfs/dbraw/zinc/38/23/64/169382364.db2.gz CSTYXUJWSOQYHF-RNFRBKRXSA-N -1 0 186.207 0.439 10 0 ACAERM O=C1C[C@@](C(=O)[O-])(c2ccco2)CN1 77295625 169382396 /nfs/dbraw/zinc/38/23/96/169382396.db2.gz DXHPCYZGDGRLMC-VIFPVBQESA-N -1 0 195.174 0.122 10 0 ACAERM O=C1C[C@H](C(=O)[O-])[C@@H](C(F)(F)F)N1 82385395 169382454 /nfs/dbraw/zinc/38/24/54/169382454.db2.gz HWKYUXVHVWTVFA-OKKQSCSOSA-N -1 0 197.112 0.138 10 0 ACAERM O=C1C[C@H](C(=O)[O-])[C@H](C2CCCC2)N1 82910047 169382509 /nfs/dbraw/zinc/38/25/09/169382509.db2.gz RKTGIAYCQUEYMP-CBAPKCEASA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@H](C(=O)[O-])n2cccc21 13480144 169382510 /nfs/dbraw/zinc/38/25/10/169382510.db2.gz IMIZZCOVJKIYFE-ZCFIWIBFSA-N -1 0 165.148 0.700 10 0 ACAERM O=C1C[C@H](C(=O)[O-])[C@H](c2ccco2)N1 82386875 169382619 /nfs/dbraw/zinc/38/26/19/169382619.db2.gz NTEZMHOMAUFECH-YLWLKBPMSA-N -1 0 195.174 0.541 10 0 ACAERM O=C1C[C@](C(=O)[O-])(c2ccco2)CN1 77295627 169383036 /nfs/dbraw/zinc/38/30/36/169383036.db2.gz DXHPCYZGDGRLMC-SECBINFHSA-N -1 0 195.174 0.122 10 0 ACAERM O=[S@@]1C=C([O-])c2ccccc21 113266696 169383293 /nfs/dbraw/zinc/38/32/93/169383293.db2.gz LFOCNSKWRFQKPQ-LLVKDONJSA-N -1 0 166.201 0.991 10 0 ACAERM O=[S@]1C=C([O-])c2ccccc21 39436799 169383300 /nfs/dbraw/zinc/38/33/00/169383300.db2.gz LFOCNSKWRFQKPQ-NSHDSACASA-N -1 0 166.201 0.991 10 0 ACAERM O=C1C[C@H]2C=C[C@@H]1[C@@H]2C(=O)[O-] 39066222 169383398 /nfs/dbraw/zinc/38/33/98/169383398.db2.gz PHELOSPSZYFIAK-JCGDXUMPSA-N -1 0 152.149 0.462 10 0 ACAERM O=C1[N-]C(=O)C(=CBr)N1 34455217 169383748 /nfs/dbraw/zinc/38/37/48/169383748.db2.gz YOZSOYVCZSKSNP-UPHRSURJSA-N -1 0 190.984 0.902 10 0 ACAERM O=C1Cc2c(ccnc2C(=O)[O-])N1 95763491 169383765 /nfs/dbraw/zinc/38/37/65/169383765.db2.gz LCUCUACYTQEIHJ-UHFFFAOYSA-N -1 0 178.147 0.274 10 0 ACAERM O=C1Cc2occc2C(=O)[N-]1 51971824 169383794 /nfs/dbraw/zinc/38/37/94/169383794.db2.gz IZUBYOJWTPLBSX-UHFFFAOYSA-N -1 0 151.121 0.092 10 0 ACAERM O=C1Cc2snc(C(=O)[O-])c2N1 82393468 169383973 /nfs/dbraw/zinc/38/39/73/169383973.db2.gz SGSPRNZNONKPKV-UHFFFAOYSA-N -1 0 184.176 0.336 10 0 ACAERM O=C1[N-]C(=O)C(=Cc2c[nH]cn2)N1 64437203 169383994 /nfs/dbraw/zinc/38/39/94/169383994.db2.gz JDDZMUUNMVXCLV-KTAJNNJTSA-N -1 0 178.151 0.430 10 0 ACAERM O=C1Cc2cc(C(=O)[O-])sc2N1 82394517 169384047 /nfs/dbraw/zinc/38/40/47/169384047.db2.gz CKZUGZNDEKRXFQ-UHFFFAOYSA-N -1 0 183.188 0.941 10 0 ACAERM O=C([O-])c1ccc2[nH]c(=O)cc-2[nH]1 44712898 169384060 /nfs/dbraw/zinc/38/40/60/169384060.db2.gz GUHKBEDWVCYXOF-UHFFFAOYSA-N -1 0 178.147 0.274 10 0 ACAERM O=C1Cc2sc(C(=O)[O-])cc2N1 82394519 169384067 /nfs/dbraw/zinc/38/40/67/169384067.db2.gz VRXJRLBCDHIVTE-UHFFFAOYSA-N -1 0 183.188 0.941 10 0 ACAERM O=C1Cc2cc(F)c(C(=O)[O-])nc2N1 44712715 169384124 /nfs/dbraw/zinc/38/41/24/169384124.db2.gz WWRGEQAXEPLWHE-UHFFFAOYSA-N -1 0 196.137 0.414 10 0 in-vitro ACAERM O=C([O-])c1c[nH]c2cc(=O)[nH]c-2c1 44712977 169384253 /nfs/dbraw/zinc/38/42/53/169384253.db2.gz CGYZCBDNBHYSSU-UHFFFAOYSA-N -1 0 178.147 0.274 10 0 ACAERM O=C1[N-]C(=O)C(=Cc2cc(O)c[nH]2)N1 64548887 169384257 /nfs/dbraw/zinc/38/42/57/169384257.db2.gz ZHFVTOSJVSZKLY-KXFIGUGUSA-N -1 0 193.162 0.741 10 0 ACAERM O=C1[N-]C(=O)/C(=C\c2ccccn2)N1 374573 169384382 /nfs/dbraw/zinc/38/43/82/169384382.db2.gz FMUZMNOQZZWODZ-FNORWQNLSA-N -1 0 189.174 0.262 10 0 ACAERM O=C1[N-]C(=O)/C(=C/c2cccnc2)N1 12934220 169384386 /nfs/dbraw/zinc/38/43/86/169384386.db2.gz NDGOFGJAUMKSDQ-DAXSKMNVSA-N -1 0 189.174 0.262 10 0 ACAERM O=C1[N-]C(=O)/C(=C/c2ccc[nH]2)N1 5749259 169384440 /nfs/dbraw/zinc/38/44/40/169384440.db2.gz CFKHSFBDILYDDW-XQRVVYSFSA-N -1 0 177.163 0.195 10 0 ACAERM O=C1[N-]C(=O)/C(=C/c2cc[nH]c2)N1 5749256 169384479 /nfs/dbraw/zinc/38/44/79/169384479.db2.gz ZNNAZGWNVWULEN-UTCJRWHESA-N -1 0 177.163 0.195 10 0 ACAERM O=C1NCCC1=C([O-])c1cccnc1 2576429 169385898 /nfs/dbraw/zinc/38/58/98/169385898.db2.gz PFGRGKSTHPJNLQ-MRVPVSSYSA-N -1 0 190.202 0.400 10 0 in-vitro ACAERM O=C1NCCN1C1(C(=O)[O-])CCCC1 41032999 169386428 /nfs/dbraw/zinc/38/64/28/169386428.db2.gz NIVXXDATYQMTND-UHFFFAOYSA-N -1 0 198.222 0.409 10 0 ACAERM O=C1NCC[C@@H]2CCC[C@@H](C(=O)[O-])[C@@H]12 36294353 169386523 /nfs/dbraw/zinc/38/65/23/169386523.db2.gz ITWQBYMFKOVAIT-RNJXMRFFSA-N -1 0 197.234 0.623 10 0 ACAERM O=C1NCC[C@H]2CCC[C@@H](C(=O)[O-])[C@@H]12 36294351 169387526 /nfs/dbraw/zinc/38/75/26/169387526.db2.gz ITWQBYMFKOVAIT-PRJMDXOYSA-N -1 0 197.234 0.623 10 0 ACAERM O=C1NCCc2cnc(=S)[nH]c21 196570301 169387638 /nfs/dbraw/zinc/38/76/38/169387638.db2.gz JYYCMMMWFRKNEX-UHFFFAOYSA-N -1 0 181.220 0.425 10 0 ACAERM O=C1NCCc2cc(F)c(O)cc21 90661952 169387724 /nfs/dbraw/zinc/38/77/24/169387724.db2.gz XHUPFJMGAXFELZ-UHFFFAOYSA-N -1 0 181.166 0.817 10 0 ACAERM O=c1[nH][n-]c(C(F)(F)F)c1CCO 106386648 169388160 /nfs/dbraw/zinc/38/81/60/169388160.db2.gz RWNHSDSLTMJBTF-VKHMYHEASA-N -1 0 196.128 0.033 10 0 ACAERM O=C1N[C@@H](C(=O)[O-])[C@H](c2ccco2)O1 77296156 169388396 /nfs/dbraw/zinc/38/83/96/169388396.db2.gz WITPPKVMOAIBPR-RITPCOANSA-N -1 0 197.146 0.514 10 0 ACAERM O=C1N[C@@H](C(=O)[O-])[C@@H](c2ccco2)O1 77296155 169388422 /nfs/dbraw/zinc/38/84/22/169388422.db2.gz WITPPKVMOAIBPR-PHDIDXHHSA-N -1 0 197.146 0.514 10 0 ACAERM O=C1N[C@@H](C(=O)[O-])[C@@H]2CC=CC[C@@H]12 13649104 169388668 /nfs/dbraw/zinc/38/86/68/169388668.db2.gz RUUFZPPAFYNQAH-FSDSQADBSA-N -1 0 181.191 0.152 10 0 ACAERM O=c1[nH][n-]c(C(F)(F)F)c1CCO 106386645 169388739 /nfs/dbraw/zinc/38/87/39/169388739.db2.gz RWNHSDSLTMJBTF-GSVOUGTGSA-N -1 0 196.128 0.033 10 0 ACAERM O=C1N[C@H](C(=O)[O-])[C@H](c2ccco2)O1 77296158 169389643 /nfs/dbraw/zinc/38/96/43/169389643.db2.gz WITPPKVMOAIBPR-WDSKDSINSA-N -1 0 197.146 0.514 10 0 ACAERM O=C1N[C@H](C(=O)[O-])[C@@H](c2ccco2)O1 77296157 169389710 /nfs/dbraw/zinc/38/97/10/169389710.db2.gz WITPPKVMOAIBPR-NTSWFWBYSA-N -1 0 197.146 0.514 10 0 ACAERM O=C1OCC([O-])=C1Cl 18183478 169390065 /nfs/dbraw/zinc/39/00/65/169390065.db2.gz XKOKWDCFCYFJTJ-UHFFFAOYSA-N -1 0 134.518 0.552 10 0 ACAERM O=C1Nc2nccc(Cl)c2C1=O 299889869 169390493 /nfs/dbraw/zinc/39/04/93/169390493.db2.gz QAQFUPPLVGYPEN-UHFFFAOYSA-N -1 0 182.566 0.870 10 0 ACAERM O=C1Nc2ccccc2[C@H](C(=O)[O-])N1 84236102 169390602 /nfs/dbraw/zinc/39/06/02/169390602.db2.gz PTFXOWBDXFXWHT-SSDOTTSWSA-N -1 0 192.174 0.947 10 0 ACAERM O=C1Nc2nccc(F)c2C1=O 299890053 169390751 /nfs/dbraw/zinc/39/07/51/169390751.db2.gz SWBAKCJAFIBYNL-UHFFFAOYSA-N -1 0 166.111 0.356 10 0 ACAERM O=C1Nc2ccccc2[C@@H](C(=O)[O-])N1 84236105 169390930 /nfs/dbraw/zinc/39/09/30/169390930.db2.gz PTFXOWBDXFXWHT-ZETCQYMHSA-N -1 0 192.174 0.947 10 0 ACAERM O=C1OCCN1C1(C(=O)[O-])CCCC1 41033000 169391216 /nfs/dbraw/zinc/39/12/16/169391216.db2.gz IJWZLCWGVRPHHR-UHFFFAOYSA-N -1 0 199.206 0.836 10 0 ACAERM O=C1OCCC1=C([O-])c1ccccn1 104832628 169391252 /nfs/dbraw/zinc/39/12/52/169391252.db2.gz UCQSUPKLMWJGIZ-ZETCQYMHSA-N -1 0 191.186 0.827 10 0 ACAERM O=C1OCCC1=C([O-])c1ccccn1 104832631 169391792 /nfs/dbraw/zinc/39/17/92/169391792.db2.gz UCQSUPKLMWJGIZ-SSDOTTSWSA-N -1 0 191.186 0.827 10 0 ACAERM O=C1[C@@H]2C=C[C@H]1[C@@H](C(=O)[O-])C2 169398162 169392577 /nfs/dbraw/zinc/39/25/77/169392577.db2.gz PDOOJMWVHLSMOZ-SRQIZXRXSA-N -1 0 152.149 0.462 10 0 ACAERM [O-]c1c(CO)oc2ccccc12 100050366 169394153 /nfs/dbraw/zinc/39/41/53/169394153.db2.gz IUSDOLJRZHAAAR-QMMMGPOBSA-N -1 0 164.160 0.623 10 0 ACAERM [O-]c1c(CO)oc2ccccc12 38995751 169394174 /nfs/dbraw/zinc/39/41/74/169394174.db2.gz IUSDOLJRZHAAAR-MRVPVSSYSA-N -1 0 164.160 0.623 10 0 ACAERM O=CN(CC(=O)[O-])C1CCCC1 40456385 169397410 /nfs/dbraw/zinc/39/74/10/169397410.db2.gz MXDYZDXDNRYWJO-UHFFFAOYSA-N -1 0 171.196 0.472 10 0 ACAERM O=CN(CC(=O)[O-])c1ccc(O)cc1 40456374 169397471 /nfs/dbraw/zinc/39/74/71/169397471.db2.gz SRVXCLUHANCVHW-UHFFFAOYSA-N -1 0 195.174 0.440 10 0 ACAERM O=CN(CCC(=O)[O-])C1CC1 40456365 169397672 /nfs/dbraw/zinc/39/76/72/169397672.db2.gz QEVJYSDBNQEIHB-UHFFFAOYSA-N -1 0 157.169 0.082 10 0 ACAERM O=CN(O)CCCCC(=O)[O-] 66258966 169397885 /nfs/dbraw/zinc/39/78/85/169397885.db2.gz CJNREVOKCVFAOJ-UHFFFAOYSA-N -1 0 161.157 0.089 10 0 ACAERM O=CN1CCCC[C@@H]1CCC(=O)[O-] 50922199 169398257 /nfs/dbraw/zinc/39/82/57/169398257.db2.gz QYIOVLMRUSOIFI-MRVPVSSYSA-N -1 0 185.223 0.862 10 0 ACAERM O=CN1Cc2ccccc2[C@@H]1C(=O)[O-] 39630000 169398265 /nfs/dbraw/zinc/39/82/65/169398265.db2.gz OCRQPKVNVNCTCJ-SECBINFHSA-N -1 0 191.186 0.784 10 0 ACAERM O=CN[C@H](Cc1cccs1)C(=O)[O-] 38876089 169398280 /nfs/dbraw/zinc/39/82/80/169398280.db2.gz HBYVYTYLQPMCAF-SSDOTTSWSA-N -1 0 199.231 0.490 10 0 ACAERM O=CN1CCCC[C@H]1CCC(=O)[O-] 50922198 169398286 /nfs/dbraw/zinc/39/82/86/169398286.db2.gz QYIOVLMRUSOIFI-QMMMGPOBSA-N -1 0 185.223 0.862 10 0 ACAERM O=CN1CCC(CCC(=O)[O-])CC1 50922775 169398289 /nfs/dbraw/zinc/39/82/89/169398289.db2.gz VBSXRNBJYUVUGD-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1cccc(O)c1 34268705 169398293 /nfs/dbraw/zinc/39/82/93/169398293.db2.gz GXJOHKMERDLOGU-MRVPVSSYSA-N -1 0 195.174 0.264 10 0 ACAERM O=CN1CCCC[C@@H]1C(=O)[O-] 32136175 169398304 /nfs/dbraw/zinc/39/83/04/169398304.db2.gz XVGVOQXJPFQDJE-ZCFIWIBFSA-N -1 0 157.169 0.082 10 0 ACAERM O=CN[C@H]1CCCC[C@@H]1C(=O)[O-] 75560886 169398318 /nfs/dbraw/zinc/39/83/18/169398318.db2.gz ZULSNKZHIPYFPL-BQBZGAKWSA-N -1 0 171.196 0.376 10 0 ACAERM O=CN1Cc2ccccc2[C@H]1C(=O)[O-] 39629999 169398324 /nfs/dbraw/zinc/39/83/24/169398324.db2.gz OCRQPKVNVNCTCJ-VIFPVBQESA-N -1 0 191.186 0.784 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1ccc(O)cc1 34371062 169398328 /nfs/dbraw/zinc/39/83/28/169398328.db2.gz SAHFOUZXHOFVOY-MRVPVSSYSA-N -1 0 195.174 0.264 10 0 ACAERM O=CN1CCC[C@@H](CC(=O)[O-])C1 54296431 169398336 /nfs/dbraw/zinc/39/83/36/169398336.db2.gz XXSGGIBXVRKAQS-ZETCQYMHSA-N -1 0 171.196 0.330 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1ccccc1 13356501 169398344 /nfs/dbraw/zinc/39/83/44/169398344.db2.gz AZTYHYHSDPMHRA-QMMMGPOBSA-N -1 0 179.175 0.558 10 0 ACAERM O=CN[C@@H](Cc1cccs1)C(=O)[O-] 38876087 169398357 /nfs/dbraw/zinc/39/83/57/169398357.db2.gz HBYVYTYLQPMCAF-ZETCQYMHSA-N -1 0 199.231 0.490 10 0 ACAERM O=CN[C@@H]1CCCC[C@@H]1C(=O)[O-] 75560887 169398369 /nfs/dbraw/zinc/39/83/69/169398369.db2.gz ZULSNKZHIPYFPL-NKWVEPMBSA-N -1 0 171.196 0.376 10 0 ACAERM O=CNCCc1ccc(C(=O)[O-])cc1 40456359 169398379 /nfs/dbraw/zinc/39/83/79/169398379.db2.gz MGGQBNAFFXBPPY-UHFFFAOYSA-N -1 0 193.202 0.673 10 0 ACAERM O=CNCc1cccc(C(=O)[O-])c1 34413874 169398397 /nfs/dbraw/zinc/39/83/97/169398397.db2.gz YWAZAULINRXRQJ-UHFFFAOYSA-N -1 0 179.175 0.631 10 0 ACAERM O=CNC[C@@H](C(=O)[O-])c1ccccc1 61609018 169398449 /nfs/dbraw/zinc/39/84/49/169398449.db2.gz GRCIDCMPXQWLEW-SECBINFHSA-N -1 0 193.202 0.601 10 0 ACAERM O=CN[C@@H]1CCC[C@H](C(=O)[O-])C1 70501313 169398494 /nfs/dbraw/zinc/39/84/94/169398494.db2.gz LFFDIHXKIIOKOU-NKWVEPMBSA-N -1 0 171.196 0.376 10 0 ACAERM O=CNCc1nc(C(=O)[O-])cs1 75577078 169398571 /nfs/dbraw/zinc/39/85/71/169398571.db2.gz JTMAMRJCQKCHFO-UHFFFAOYSA-N -1 0 186.192 0.087 10 0 ACAERM O=CN[C@@H]1CCC[C@@H](C(=O)[O-])C1 70501314 169398628 /nfs/dbraw/zinc/39/86/28/169398628.db2.gz LFFDIHXKIIOKOU-RNFRBKRXSA-N -1 0 171.196 0.376 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1cccc(O)c1 34268704 169398630 /nfs/dbraw/zinc/39/86/30/169398630.db2.gz GXJOHKMERDLOGU-QMMMGPOBSA-N -1 0 195.174 0.264 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1ccc(O)cc1 34371060 169398691 /nfs/dbraw/zinc/39/86/91/169398691.db2.gz SAHFOUZXHOFVOY-QMMMGPOBSA-N -1 0 195.174 0.264 10 0 ACAERM O=CN1CCC[C@@H]1CC(=O)[O-] 42161326 169398708 /nfs/dbraw/zinc/39/87/08/169398708.db2.gz JSPYGGBRGKTGQL-ZCFIWIBFSA-N -1 0 157.169 0.082 10 0 ACAERM O=CN1CCCC[C@H]1C(=O)[O-] 32136174 169398709 /nfs/dbraw/zinc/39/87/09/169398709.db2.gz XVGVOQXJPFQDJE-LURJTMIESA-N -1 0 157.169 0.082 10 0 ACAERM O=CNC[C@H](C(=O)[O-])c1ccccc1 61609019 169398717 /nfs/dbraw/zinc/39/87/17/169398717.db2.gz GRCIDCMPXQWLEW-VIFPVBQESA-N -1 0 193.202 0.601 10 0 ACAERM O=CNCc1ccc(C(=O)[O-])cc1 40456309 169398749 /nfs/dbraw/zinc/39/87/49/169398749.db2.gz GBVNYDNYSMQHEF-UHFFFAOYSA-N -1 0 179.175 0.631 10 0 ACAERM O=CNC1(C(=O)[O-])CCCCCC1 40456345 169398788 /nfs/dbraw/zinc/39/87/88/169398788.db2.gz ODIFQZFSRPIVTA-UHFFFAOYSA-N -1 0 185.223 0.910 10 0 ACAERM O=CN[C@H]1CCCC[C@H]1C(=O)[O-] 75560875 169398804 /nfs/dbraw/zinc/39/88/04/169398804.db2.gz ZULSNKZHIPYFPL-RQJHMYQMSA-N -1 0 171.196 0.376 10 0 ACAERM O=CN1CCC[C@H]1CC(=O)[O-] 42161327 169398811 /nfs/dbraw/zinc/39/88/11/169398811.db2.gz JSPYGGBRGKTGQL-LURJTMIESA-N -1 0 157.169 0.082 10 0 ACAERM O=CN1CCC[C@@H](CCC(=O)[O-])C1 43589750 169398848 /nfs/dbraw/zinc/39/88/48/169398848.db2.gz VTMHORLVGPONKY-QMMMGPOBSA-N -1 0 185.223 0.720 10 0 ACAERM O=CN1CCCC[C@@H]1CC(=O)[O-] 40456417 169398875 /nfs/dbraw/zinc/39/88/75/169398875.db2.gz ISOLKLNCTQFZOB-SSDOTTSWSA-N -1 0 171.196 0.472 10 0 ACAERM O=CN1CCc2cc(C(=O)[O-])ccc21 40456333 169398884 /nfs/dbraw/zinc/39/88/84/169398884.db2.gz DBRXANTZLJDAJM-UHFFFAOYSA-N -1 0 191.186 0.904 10 0 ACAERM O=CN[C@@H]1CCCC[C@H]1C(=O)[O-] 75560879 169398918 /nfs/dbraw/zinc/39/89/18/169398918.db2.gz ZULSNKZHIPYFPL-RNFRBKRXSA-N -1 0 171.196 0.376 10 0 ACAERM O=CN1CCC[C@H](CCC(=O)[O-])C1 43584509 169398937 /nfs/dbraw/zinc/39/89/37/169398937.db2.gz VTMHORLVGPONKY-MRVPVSSYSA-N -1 0 185.223 0.720 10 0 ACAERM O=CN1CCCC[C@H]1CC(=O)[O-] 40456416 169398959 /nfs/dbraw/zinc/39/89/59/169398959.db2.gz ISOLKLNCTQFZOB-ZETCQYMHSA-N -1 0 171.196 0.472 10 0 ACAERM O=CNC1(C(=O)[O-])CCCCC1 40456316 169398998 /nfs/dbraw/zinc/39/89/98/169398998.db2.gz CZVOLPGBEMVCRR-UHFFFAOYSA-N -1 0 171.196 0.520 10 0 ACAERM O=CN1CCC[C@H](CC(=O)[O-])C1 54296429 169399002 /nfs/dbraw/zinc/39/90/02/169399002.db2.gz XXSGGIBXVRKAQS-SSDOTTSWSA-N -1 0 171.196 0.330 10 0 ACAERM O=CNC1CCC(C(=O)[O-])CC1 40456360 169399020 /nfs/dbraw/zinc/39/90/20/169399020.db2.gz XYIFJJIJBKIVNO-UHFFFAOYSA-N -1 0 171.196 0.376 10 0 ACAERM O=CNc1ncccc1O 39215574 169399228 /nfs/dbraw/zinc/39/92/28/169399228.db2.gz WSDNYIGAVUHWJN-UHFFFAOYSA-N -1 0 138.126 0.356 10 0 ACAERM O=CNc1cccc(C(=O)[O-])c1O 13352635 169399332 /nfs/dbraw/zinc/39/93/32/169399332.db2.gz JKZOPKFAVINWRO-UHFFFAOYSA-N -1 0 181.147 0.659 10 0 ACAERM O=COc1cccnc1C(=O)[O-] 335084 169399380 /nfs/dbraw/zinc/39/93/80/169399380.db2.gz ZFVXHDDUDVEXQG-UHFFFAOYSA-N -1 0 167.120 0.315 10 0 ACAERM O=CNc1ccc(O)cc1C(=O)[O-] 42431749 169399546 /nfs/dbraw/zinc/39/95/46/169399546.db2.gz WNTKHONXEHIEQC-UHFFFAOYSA-N -1 0 181.147 0.659 10 0 ACAERM O=CNc1ccccc1CC(=O)[O-] 53200337 169399550 /nfs/dbraw/zinc/39/95/50/169399550.db2.gz QSLBSEICEOTKAW-UHFFFAOYSA-N -1 0 179.175 0.882 10 0 ACAERM O=CN[C@H]1CCC[C@H](C(=O)[O-])C1 70501316 169399583 /nfs/dbraw/zinc/39/95/83/169399583.db2.gz LFFDIHXKIIOKOU-BQBZGAKWSA-N -1 0 171.196 0.376 10 0 ACAERM O=CNc1cccc(CC(=O)[O-])n1 39383923 169399602 /nfs/dbraw/zinc/39/96/02/169399602.db2.gz FWPGBGYCTFMNAF-UHFFFAOYSA-N -1 0 180.163 0.277 10 0 ACAERM O=CNc1cccc(C(=O)[O-])c1 34513356 169399650 /nfs/dbraw/zinc/39/96/50/169399650.db2.gz YLPTWUHNZZZVEX-UHFFFAOYSA-N -1 0 165.148 0.953 10 0 ACAERM O=CNc1c[nH]c(C(=O)[O-])c1 45792923 169399681 /nfs/dbraw/zinc/39/96/81/169399681.db2.gz OKUQOGCLTASCBK-UHFFFAOYSA-N -1 0 154.125 0.281 10 0 ACAERM O=CNc1c[nH]c(=S)[nH]c1=O 75560797 169399727 /nfs/dbraw/zinc/39/97/27/169399727.db2.gz YDRCSRYIBKWGOE-UHFFFAOYSA-N -1 0 171.181 0.039 10 0 ACAERM O=CO[C@H](C(=O)[O-])c1ccccc1 6116174 169399801 /nfs/dbraw/zinc/39/98/01/169399801.db2.gz YFRDJVJDAXMXSQ-QMMMGPOBSA-N -1 0 180.159 0.985 10 0 ACAERM O=CO[C@@H](C(=O)[O-])c1ccccc1 6116369 169399836 /nfs/dbraw/zinc/39/98/36/169399836.db2.gz YFRDJVJDAXMXSQ-MRVPVSSYSA-N -1 0 180.159 0.985 10 0 ACAERM O=CN[C@H]1CCC[C@@H](C(=O)[O-])C1 70501318 169399848 /nfs/dbraw/zinc/39/98/48/169399848.db2.gz LFFDIHXKIIOKOU-RQJHMYQMSA-N -1 0 171.196 0.376 10 0 ACAERM O=Cc1cc(C(=O)[O-])c[nH]c1=O 95773998 169402084 /nfs/dbraw/zinc/40/20/84/169402084.db2.gz WUOXABDZHWOWLV-UHFFFAOYSA-N -1 0 167.120 0.298 10 0 ACAERM O=Cc1c(O)cc(O)cc1C(=O)[O-] 28641545 169402556 /nfs/dbraw/zinc/40/25/56/169402556.db2.gz VBPLTEDGQCTROL-UHFFFAOYSA-N -1 0 182.131 0.609 10 0 ACAERM O=Cc1cc(C(=O)[O-])c[nH]1 45821286 169402668 /nfs/dbraw/zinc/40/26/68/169402668.db2.gz PEYREWQPLYKTBH-UHFFFAOYSA-N -1 0 139.110 0.525 10 0 ACAERM O=Cc1cc(C(=O)[O-])cc(C=O)n1 95766144 169402780 /nfs/dbraw/zinc/40/27/80/169402780.db2.gz QAEQUKPTBFIIKM-UHFFFAOYSA-N -1 0 179.131 0.405 10 0 ACAERM O=Cc1cc(C=O)nc(C(=O)[O-])c1 95765901 169402939 /nfs/dbraw/zinc/40/29/39/169402939.db2.gz FURYPKIXFORKPW-UHFFFAOYSA-N -1 0 179.131 0.405 10 0 ACAERM O=Cc1cc(F)cc(C(=O)[O-])n1 95765925 169403215 /nfs/dbraw/zinc/40/32/15/169403215.db2.gz XRESNAKNEBFIFD-UHFFFAOYSA-N -1 0 169.111 0.731 10 0 ACAERM O=Cc1cc(=O)[n-]o1 33835256 169403468 /nfs/dbraw/zinc/40/34/68/169403468.db2.gz MTVFKTPLKNPKCM-UHFFFAOYSA-N -1 0 113.072 0.193 10 0 ACAERM O=Cc1cc([O-])cc(=O)o1 39060736 169403490 /nfs/dbraw/zinc/40/34/90/169403490.db2.gz GBDXQDMOLYYEMT-UHFFFAOYSA-N -1 0 140.094 0.158 10 0 ACAERM O=Cc1ccc([O-])c(C=O)n1 34516225 169404939 /nfs/dbraw/zinc/40/49/39/169404939.db2.gz RBRAVFVNKSGQEZ-UHFFFAOYSA-N -1 0 151.121 0.412 10 0 ACAERM O=Cc1ccc2c(c1C(=O)[O-])OCO2 113356304 169405271 /nfs/dbraw/zinc/40/52/71/169405271.db2.gz IGGCRPYKANXOMC-UHFFFAOYSA-N -1 0 194.142 0.926 10 0 ACAERM O=Cc1cn2c(C(=O)[O-])cccc2n1 82390672 169406314 /nfs/dbraw/zinc/40/63/14/169406314.db2.gz STRZYWQJIVYCJG-UHFFFAOYSA-N -1 0 190.158 0.845 10 0 ACAERM O=Cc1cn2ccc(C(=O)[O-])cc2n1 82390686 169406359 /nfs/dbraw/zinc/40/63/59/169406359.db2.gz RJIIPCABHQEDDH-UHFFFAOYSA-N -1 0 190.158 0.845 10 0 ACAERM O=Cc1nc(C(=O)[O-])co1 82410147 169407249 /nfs/dbraw/zinc/40/72/49/169407249.db2.gz WZOFLJPQPZKNQP-UHFFFAOYSA-N -1 0 141.082 0.185 10 0 ACAERM O=Cc1nccn1CCC(=O)[O-] 104464989 169407751 /nfs/dbraw/zinc/40/77/51/169407751.db2.gz PONOMZZGMGKBJT-UHFFFAOYSA-N -1 0 168.152 0.170 10 0 ACAERM O=NN1CCC(F)(F)C[C@@H]1C(=O)[O-] 95917509 169409151 /nfs/dbraw/zinc/40/91/51/169409151.db2.gz QNVGRWFYRROYML-SCSAIBSYSA-N -1 0 194.137 0.852 10 0 ACAERM O=S(=O)([O-])n1cnc2ccccc21 78238075 169411823 /nfs/dbraw/zinc/41/18/23/169411823.db2.gz XTNSRWKEQCGCGJ-UHFFFAOYSA-N -1 0 198.203 0.687 10 0 ACAERM O=S(=O)([O-])Cc1cccnc1 95078922 169411859 /nfs/dbraw/zinc/41/18/59/169411859.db2.gz HXKHPPFJWUHXNB-UHFFFAOYSA-N -1 0 173.193 0.469 10 0 ACAERM O=S(=O)([O-])c1ccc2c[nH]nc2c1 44185282 169411883 /nfs/dbraw/zinc/41/18/83/169411883.db2.gz XACLCVLPIZBCPA-UHFFFAOYSA-N -1 0 198.203 0.810 10 0 ACAERM O=S(=O)([O-])c1c[nH]ccc1=S 6091241 169411892 /nfs/dbraw/zinc/41/18/92/169411892.db2.gz ZJXNEZWOGWSXDV-UHFFFAOYSA-N -1 0 191.233 0.991 10 0 ACAERM O=S(=O)([O-])C[C@@H]1CC[C@@H](O)C1 39111950 169411922 /nfs/dbraw/zinc/41/19/22/169411922.db2.gz VQODWEMICSUVMD-PHDIDXHHSA-N -1 0 180.225 0.035 10 0 ACAERM O=S(=O)([O-])Cc1ccncc1 34383931 169412004 /nfs/dbraw/zinc/41/20/04/169412004.db2.gz IULKRFPGJKVILF-UHFFFAOYSA-N -1 0 173.193 0.469 10 0 ACAERM O=S(=O)([O-])c1cncc(Cl)n1 95775743 169412014 /nfs/dbraw/zinc/41/20/14/169412014.db2.gz HFCIHNDMYNNGLQ-UHFFFAOYSA-N -1 0 194.599 0.377 10 0 ACAERM O=S(=O)([O-])c1nccs1 66322953 169412018 /nfs/dbraw/zinc/41/20/18/169412018.db2.gz NAYGOLGTZZLECJ-UHFFFAOYSA-N -1 0 165.195 0.390 10 0 ACAERM O=S(=O)([O-])c1nc2cc[nH]cc-2n1 6057112 169412062 /nfs/dbraw/zinc/41/20/62/169412062.db2.gz PUFBYJCRBGAKBS-UHFFFAOYSA-N -1 0 199.191 0.205 10 0 ACAERM O=c1[nH]c2ccc(F)c(F)c2n1[O-] 95580469 169416226 /nfs/dbraw/zinc/41/62/26/169416226.db2.gz JITGFHCMKAXFHK-UHFFFAOYSA-N -1 0 186.117 0.845 10 0 ACAERM O=c1[nH]c2ncsc2cc1[O-] 89229322 169416344 /nfs/dbraw/zinc/41/63/44/169416344.db2.gz GZVJXNCZWPFLOG-UHFFFAOYSA-N -1 0 168.177 0.690 10 0 ACAERM O=c1cc(F)nc(F)[n-]1 38220161 169418319 /nfs/dbraw/zinc/41/83/19/169418319.db2.gz JXFUEUBDKFTDOY-UHFFFAOYSA-N -1 0 132.069 0.048 10 0 ACAERM O=c1cccc2[n-]ncn12 1566204 169420100 /nfs/dbraw/zinc/42/01/00/169420100.db2.gz LIIAYXADDDYKPZ-UHFFFAOYSA-N -1 0 135.126 0.023 10 0 ACAERM O=c1cnnc2sc(=S)[n-]n12 6523955 169421163 /nfs/dbraw/zinc/42/11/63/169421163.db2.gz RXWFDBJXNWDJNP-UHFFFAOYSA-N -1 0 186.221 0.209 10 0 ACAERM OCC(=S)[S-] 34288749 169423454 /nfs/dbraw/zinc/42/34/54/169423454.db2.gz VAEMGHXAIBEXNI-UHFFFAOYSA-N -1 0 108.187 0.236 10 0 ACAERM OC[C@H]1CCCN1C(=S)[S-] 205419924 169435395 /nfs/dbraw/zinc/43/53/95/169435395.db2.gz MTXFZCMEJLXAOV-RXMQYKEDSA-N -1 0 177.294 0.658 10 0 ACAERM S=c1[n-]nnn1-c1ccncc1 75835168 169463635 /nfs/dbraw/zinc/46/36/35/169463635.db2.gz XOOYAVOPZSMAPH-UHFFFAOYSA-N -1 0 179.208 0.346 10 0 ACAERM O=S(=O)([O-])[C@@H](O)c1ccco1 137059420 343983825 /nfs/dbraw/zinc/98/38/25/343983825.db2.gz YJVASKMIYAPFTO-RXMQYKEDSA-N -1 0 178.165 0.158 10 0 ACAERM O=S(=O)([O-])[C@H](O)c1ccco1 137059390 343983845 /nfs/dbraw/zinc/98/38/45/343983845.db2.gz YJVASKMIYAPFTO-YFKPBYRVSA-N -1 0 178.165 0.158 10 0 ACAERM CC(=O)N1CCC(=CC(=O)[O-])CC1 139556586 343995267 /nfs/dbraw/zinc/99/52/67/343995267.db2.gz FAFSAXUSDXDWQX-UHFFFAOYSA-N -1 0 183.207 0.640 10 0 ACAERM Nc1cc(C(=O)[O-])cc(N)c1F 139547937 343995270 /nfs/dbraw/zinc/99/52/70/343995270.db2.gz DZMDWVBSFUHHTH-UHFFFAOYSA-N -1 0 170.143 0.688 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N(C)O 140243753 343998768 /nfs/dbraw/zinc/99/87/68/343998768.db2.gz OLAWRZDVZPFZTA-YFKPBYRVSA-N -1 0 147.174 0.417 10 0 ACAERM O=C([O-])N1CCCC[C@H](CO)C1 138669956 343989798 /nfs/dbraw/zinc/98/97/98/343989798.db2.gz PFXBNBJVJCCHGS-ZETCQYMHSA-N -1 0 173.212 0.759 10 0 ACAERM Cc1nc2ccc(C(=O)[O-])nc2[nH]1 138727371 343989861 /nfs/dbraw/zinc/98/98/61/343989861.db2.gz BSPXKHBHVDQRNL-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Cn1cnc(-c2nccc(=O)[nH]2)c1 142309909 344011526 /nfs/dbraw/zinc/01/15/26/344011526.db2.gz PIEVIFWLTWKADB-UHFFFAOYSA-N -1 0 176.179 0.170 10 0 ACAERM C[C@H]1C[C@H](SCC(=O)[O-])C(=O)O1 142481217 344012924 /nfs/dbraw/zinc/01/29/24/344012924.db2.gz NCZVAVQLTZKVNK-WHFBIAKZSA-N -1 0 190.220 0.508 10 0 ACAERM CCc1nc(N)ccc1C(=O)[O-] 142523074 344012925 /nfs/dbraw/zinc/01/29/25/344012925.db2.gz BQLSSGOUEBSPRW-UHFFFAOYSA-N -1 0 166.180 0.924 10 0 ACAERM C[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)[O-] 142472663 344012929 /nfs/dbraw/zinc/01/29/29/344012929.db2.gz AITWGEYNKBSWLV-MUWHJKNJSA-N -1 0 186.207 0.581 10 0 ACAERM C[C@H]1C[C@@H](SCC(=O)[O-])C(=O)O1 142480828 344012935 /nfs/dbraw/zinc/01/29/35/344012935.db2.gz NCZVAVQLTZKVNK-CRCLSJGQSA-N -1 0 190.220 0.508 10 0 ACAERM C[C@@H]1CCCC[C@]1(O)C(=O)C(=O)[O-] 142472462 344013065 /nfs/dbraw/zinc/01/30/65/344013065.db2.gz AITWGEYNKBSWLV-HZGVNTEJSA-N -1 0 186.207 0.581 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@H]1CCCCO1 142584762 344013555 /nfs/dbraw/zinc/01/35/55/344013555.db2.gz XIPKYVDPRSVTSK-HTRCEHHLSA-N -1 0 174.196 0.391 10 0 ACAERM COc1ccc([C@H](O)C(=O)[O-])cn1 142784061 344014838 /nfs/dbraw/zinc/01/48/38/344014838.db2.gz CKQMEPGYSPJZGC-ZETCQYMHSA-N -1 0 183.163 0.208 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1C=C[C@@H](O)C1 145678046 344034988 /nfs/dbraw/zinc/03/49/88/344034988.db2.gz OGGGLHIMKLEZAT-RRKCRQDMSA-N -1 0 156.181 0.644 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1C=C[C@H](O)C1 145674649 344034994 /nfs/dbraw/zinc/03/49/94/344034994.db2.gz OGGGLHIMKLEZAT-XVMARJQXSA-N -1 0 156.181 0.644 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1C=C[C@@H](O)C1 145678240 344034998 /nfs/dbraw/zinc/03/49/98/344034998.db2.gz OGGGLHIMKLEZAT-FSDSQADBSA-N -1 0 156.181 0.644 10 0 ACAERM CC(=O)c1c([O-])oc(C=O)c1C=O 146822246 344042471 /nfs/dbraw/zinc/04/24/71/344042471.db2.gz WSBOQLYOZAHAMT-UHFFFAOYSA-N -1 0 182.131 0.813 10 0 ACAERM O=C([O-])CC1=CCC(=O)O1 901776 170996111 /nfs/dbraw/zinc/99/61/11/170996111.db2.gz ZPEHSARSWGDCEX-UHFFFAOYSA-N -1 0 142.110 0.292 10 0 in-vitro ACAERM O=C([O-])Cc1c(O)cccc1O 896079 170996227 /nfs/dbraw/zinc/99/62/27/170996227.db2.gz CROCAQYJJNCZQH-UHFFFAOYSA-N -1 0 168.148 0.725 10 0 in-vitro ACAERM O=C([O-])[C@]1(O)C=Cc2ccccc2O1 896074 170996347 /nfs/dbraw/zinc/99/63/47/170996347.db2.gz LGYIZQLNYONEFJ-JTQLQIEISA-N -1 0 192.170 0.865 10 0 in-vivo ACAERM CCC=CC(=O)C(=O)[O-] 1530549 170997727 /nfs/dbraw/zinc/99/77/27/170997727.db2.gz XGNKMQBCAVIQOR-NSCUHMNNSA-N -1 0 128.127 0.606 10 0 in-vitro ACAERM S=c1[n-]n2cnnc2s1 1596618 170998293 /nfs/dbraw/zinc/99/82/93/170998293.db2.gz DUUBMYGUBLAIQQ-UHFFFAOYSA-N -1 0 158.211 0.475 10 0 ACAERM C[C@H]1CC[C@@H](C(=O)[O-])ON1 1702121 171001296 /nfs/dbraw/zinc/00/12/96/171001296.db2.gz KEHBVCPTVFVROY-WHFBIAKZSA-N -1 0 145.158 0.143 10 0 ACAERM C[C@@H]1OC=CC=C1C(=O)[O-] 1718599 171001328 /nfs/dbraw/zinc/00/13/28/171001328.db2.gz UIKKNIPPIBNNCD-YFKPBYRVSA-N -1 0 140.138 0.930 10 0 ACAERM COC(=O)c1c(C)o[n-]c1=O 1721097 171002324 /nfs/dbraw/zinc/00/23/24/171002324.db2.gz STBABHQIMJYMBI-UHFFFAOYSA-N -1 0 157.125 0.063 10 0 ACAERM C[C@@H]1OC(C)(C)O[C@H]1C(=O)[O-] 1762917 171002782 /nfs/dbraw/zinc/00/27/82/171002782.db2.gz HNLGBHQJNORDKW-CRCLSJGQSA-N -1 0 160.169 0.611 10 0 ACAERM CC1(C)OC(C)(C)C1(O)C(=O)[O-] 1753093 171002855 /nfs/dbraw/zinc/00/28/55/171002855.db2.gz HCYLJZNYUQTWGP-UHFFFAOYSA-N -1 0 174.196 0.390 10 0 ACAERM O=c1cc(Br)[n-]c(=O)o1 1760207 171003068 /nfs/dbraw/zinc/00/30/68/171003068.db2.gz KBHUOAPVWQSHJD-UHFFFAOYSA-N -1 0 191.968 0.091 10 0 ACAERM CC(C)=C(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 1903696 171003364 /nfs/dbraw/zinc/00/33/64/171003364.db2.gz JPBUUVHZKJNOQZ-LURJTMIESA-N -1 0 187.195 0.209 10 0 ACAERM O=c1[n-][nH]c(=O)n1Cc1ccccc1 1858631 171003527 /nfs/dbraw/zinc/00/35/27/171003527.db2.gz AHSGRQNZXBIREA-UHFFFAOYSA-N -1 0 191.190 0.325 10 0 ACAERM [O-][n+]1ccnc(-c2n[n-]c(=S)o2)c1 2392109 171005392 /nfs/dbraw/zinc/00/53/92/171005392.db2.gz GFOHJLARJRKSIB-UHFFFAOYSA-N -1 0 196.191 0.054 10 0 ACAERM O=C([O-])c1ccn2cncc2n1 2528927 171006863 /nfs/dbraw/zinc/00/68/63/171006863.db2.gz NPZMYCJHHCKBSE-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM [NH3+]C1(P(=O)([O-])[O-])CCCC1 2579336 171008117 /nfs/dbraw/zinc/00/81/17/171008117.db2.gz FBXFXDVQDQRPCE-UHFFFAOYSA-N -1 0 165.129 0.393 10 0 ACAERM O=C([O-])C(=O)Nc1cccccc1=O 3651986 171009027 /nfs/dbraw/zinc/00/90/27/171009027.db2.gz JWMCYMFRBJEIIV-UHFFFAOYSA-N -1 0 193.158 0.070 10 0 ACAERM CC(=O)Nc1ccc(C(=O)[O-])cc1N 3581099 171009508 /nfs/dbraw/zinc/00/95/08/171009508.db2.gz MJMLUICFHWSBQZ-UHFFFAOYSA-N -1 0 194.190 0.925 10 0 in-vivo ACAERM O=C([O-])c1ccnc(SCCO)c1 35176603 171010251 /nfs/dbraw/zinc/01/02/51/171010251.db2.gz APNKGZFMADUTLT-UHFFFAOYSA-N -1 0 199.231 0.864 10 0 ACAERM O=c1[nH]c(=S)[nH]c2nn[n-]c12 4620765 171013794 /nfs/dbraw/zinc/01/37/94/171013794.db2.gz YLORBLDFYRRZLA-UHFFFAOYSA-N -1 0 169.169 0.116 10 0 in-vitro ACAERM CCC=CC(=O)C(=O)[O-] 4652526 171013960 /nfs/dbraw/zinc/01/39/60/171013960.db2.gz XGNKMQBCAVIQOR-IHWYPQMZSA-N -1 0 128.127 0.606 10 0 in-vitro ACAERM Sc1[n-]cnc2nnnc1-2 4876773 171014723 /nfs/dbraw/zinc/01/47/23/171014723.db2.gz RGKLWAHLGYLIKT-UHFFFAOYSA-N -1 0 153.170 0.037 10 0 ACAERM CC(=O)Nc1cccc(N)c1C(=O)[O-] 5138027 171015849 /nfs/dbraw/zinc/01/58/49/171015849.db2.gz CSTPONPRTFVJLO-UHFFFAOYSA-N -1 0 194.190 0.925 10 0 ACAERM C[S@@](=O)CCCC(=O)[O-] 5215418 171016091 /nfs/dbraw/zinc/01/60/91/171016091.db2.gz CHVZSTIZUNFMPY-VIFPVBQESA-N -1 0 150.199 0.230 10 0 ACAERM O=c1[n-]onc1N1CCCCC1 5624779 171017044 /nfs/dbraw/zinc/01/70/44/171017044.db2.gz GORHPZPPGSPRET-UHFFFAOYSA-N -1 0 169.184 0.766 10 0 ACAERM CCSCC(=O)C(=O)[O-] 5921825 171018546 /nfs/dbraw/zinc/01/85/46/171018546.db2.gz MTYNLDFICXMBFO-UHFFFAOYSA-N -1 0 148.183 0.393 10 0 ACAERM CC(=O)OC(C(C)=O)=C(C)O 5854993 171019009 /nfs/dbraw/zinc/01/90/09/171019009.db2.gz VNHXHQHXCVTHJL-UHFFFAOYSA-N -1 0 158.153 0.096 10 0 ACAERM Nc1c(C(=O)[O-])ccc(F)c1O 6091735 171019504 /nfs/dbraw/zinc/01/95/04/171019504.db2.gz JCBVKPZJRVEYCO-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM O=C([O-])CCC(=O)Nc1ccon1 6238333 171019687 /nfs/dbraw/zinc/01/96/87/171019687.db2.gz WXPXFMHIKIZBOM-UHFFFAOYSA-N -1 0 184.151 0.478 10 0 ACAERM NC(=O)c1cc(Cl)c([O-])cc1O 6091077 171019883 /nfs/dbraw/zinc/01/98/83/171019883.db2.gz IKAFYOYUWZAUCI-UHFFFAOYSA-N -1 0 187.582 0.850 10 0 ACAERM C[S@@](=O)C=C([O-])c1cnccn1 6519897 171020237 /nfs/dbraw/zinc/02/02/37/171020237.db2.gz JZWHDWGNBKDTRV-LBPRGKRZSA-N -1 0 184.220 0.038 10 0 ACAERM O=[P@@H]([O-])[C@H]1CCCC[C@@H]1O 6562400 171020289 /nfs/dbraw/zinc/02/02/89/171020289.db2.gz HHRIXXFXXPTGRJ-WDSKDSINSA-N -1 0 164.141 0.757 10 0 ACAERM O=[P@@H]([O-])[C@@H]1CCCC[C@@H]1O 6562405 171020304 /nfs/dbraw/zinc/02/03/04/171020304.db2.gz HHRIXXFXXPTGRJ-NTSWFWBYSA-N -1 0 164.141 0.757 10 0 ACAERM C[S@@](=O)C=C([O-])c1ccncc1 6519896 171020349 /nfs/dbraw/zinc/02/03/49/171020349.db2.gz UPSSEYSCZSETBN-LBPRGKRZSA-N -1 0 183.232 0.643 10 0 ACAERM O=[P@@H]([O-])[C@@H]1CCCC[C@H]1O 6562403 171020680 /nfs/dbraw/zinc/02/06/80/171020680.db2.gz HHRIXXFXXPTGRJ-PHDIDXHHSA-N -1 0 164.141 0.757 10 0 ACAERM O=[P@@H]([O-])[C@H]1CCCC[C@H]1O 6562398 171020804 /nfs/dbraw/zinc/02/08/04/171020804.db2.gz HHRIXXFXXPTGRJ-RITPCOANSA-N -1 0 164.141 0.757 10 0 ACAERM O=C([O-])CNc1ccc2c(c1)OCO2 7498907 171021597 /nfs/dbraw/zinc/02/15/97/171021597.db2.gz UBQVWUJLVYTCIT-UHFFFAOYSA-N -1 0 195.174 0.912 10 0 ACAERM O=c1nc2c3ccccc3ncn2[n-]1 6880559 171021629 /nfs/dbraw/zinc/02/16/29/171021629.db2.gz UXJGWCJWJYONOR-UHFFFAOYSA-N -1 0 186.174 0.983 10 0 ACAERM O=C([O-])C(F)(F)OC[C@H]1CCCO1 36878371 171023508 /nfs/dbraw/zinc/02/35/08/171023508.db2.gz CDWRWLJTYYDIJQ-RXMQYKEDSA-N -1 0 196.149 0.859 10 0 ACAERM C[S@@](=O)c1cccnc1C(=O)[O-] 75576842 171023805 /nfs/dbraw/zinc/02/38/05/171023805.db2.gz KSHKVERHXNAQLX-LBPRGKRZSA-N -1 0 185.204 0.517 10 0 ACAERM O=C([O-])C(F)(F)OC[C@@H]1CCCO1 36878372 171024105 /nfs/dbraw/zinc/02/41/05/171024105.db2.gz CDWRWLJTYYDIJQ-YFKPBYRVSA-N -1 0 196.149 0.859 10 0 ACAERM CC(C)(C)[C@@H]1OC(=O)[N-]C1=O 148381382 344054419 /nfs/dbraw/zinc/05/44/19/344054419.db2.gz GIROVXBOTQLIKN-SCSAIBSYSA-N -1 0 157.169 0.668 10 0 ACAERM CCOC(=O)CSCCC(=O)[O-] 36965562 171025610 /nfs/dbraw/zinc/02/56/10/171025610.db2.gz MWJPSTGQHLFTJE-UHFFFAOYSA-N -1 0 192.236 0.757 10 0 ACAERM O=c1[nH]cnc2c1N=NC2 12503118 171025886 /nfs/dbraw/zinc/02/58/86/171025886.db2.gz OGCXIHWGXUQTCQ-UHFFFAOYSA-N -1 0 136.114 0.780 10 0 in-vivo ACAERM CCSC(=O)C(=O)[O-] 13509341 171027330 /nfs/dbraw/zinc/02/73/30/171027330.db2.gz WVLNVQYEPDTXNF-UHFFFAOYSA-N -1 0 134.156 0.351 10 0 ACAERM O=C([O-])c1n[nH]c2c1OCC2 13526581 171027347 /nfs/dbraw/zinc/02/73/47/171027347.db2.gz OYBLGJJZUPBHEJ-UHFFFAOYSA-N -1 0 154.125 0.043 10 0 ACAERM Nc1ccc2[nH][n-]c(=O)c2c1F 14985870 171028789 /nfs/dbraw/zinc/02/87/89/171028789.db2.gz FOLJEZKPWCELDD-UHFFFAOYSA-N -1 0 167.143 0.990 10 0 in-vitro ACAERM O=C([O-])CC1=CSC2=NCC(=O)N12 14988266 171028939 /nfs/dbraw/zinc/02/89/39/171028939.db2.gz ISCWHGNLCXTVRG-UHFFFAOYSA-N -1 0 198.203 0.248 10 0 ACAERM COC(=O)c1c(C)[n-]oc1=O 14980372 171028959 /nfs/dbraw/zinc/02/89/59/171028959.db2.gz LNJSMUGDXKSNCB-UHFFFAOYSA-N -1 0 157.125 0.475 10 0 ACAERM O=c1[n-]nc2ccccc2c1O 15924346 171029648 /nfs/dbraw/zinc/02/96/48/171029648.db2.gz XYYSYQXZORUJPN-UHFFFAOYSA-N -1 0 162.148 0.629 10 0 ACAERM C/C=C/C(=O)N[C@@H](C)CC(=O)[O-] 37457960 171031074 /nfs/dbraw/zinc/03/10/74/171031074.db2.gz CONPIQJPQMCUMK-YUDCMIJISA-N -1 0 171.196 0.542 10 0 ACAERM C/C=C/C(=O)N[C@H](C)CC(=O)[O-] 37457961 171031163 /nfs/dbraw/zinc/03/11/63/171031163.db2.gz CONPIQJPQMCUMK-FCJGRKLLSA-N -1 0 171.196 0.542 10 0 ACAERM CN(C)[C@@H](C(=O)[O-])c1ccco1 16873059 171031513 /nfs/dbraw/zinc/03/15/13/171031513.db2.gz JPBSUGOTTNWCDL-SSDOTTSWSA-N -1 0 169.180 0.967 10 0 ACAERM CC(=O)OCC(C)(C)C(=O)[O-] 17551155 171032332 /nfs/dbraw/zinc/03/23/32/171032332.db2.gz MKSTVOHTVVVYHL-UHFFFAOYSA-N -1 0 160.169 0.660 10 0 ACAERM C/C=C/C(=O)N(C)CC(=O)[O-] 19502612 171034432 /nfs/dbraw/zinc/03/44/32/171034432.db2.gz TWZFQUOZBIWREU-ONEGZZNKSA-N -1 0 157.169 0.106 10 0 ACAERM Nc1[nH]nc(C(=O)[O-])c1C(F)(F)F 19737345 171035708 /nfs/dbraw/zinc/03/57/08/171035708.db2.gz WAEPYRYYXZLJRF-UHFFFAOYSA-N -1 0 195.100 0.709 10 0 ACAERM Nc1c(C(=O)[O-])[nH]c2ncccc12 19770019 171035903 /nfs/dbraw/zinc/03/59/03/171035903.db2.gz QNTJAYXAUUHHEE-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C([O-])C(=O)Nc1ccncc1 20204678 171037774 /nfs/dbraw/zinc/03/77/74/171037774.db2.gz DEJKSDQPDNEDSP-UHFFFAOYSA-N -1 0 166.136 0.105 10 0 ACAERM O=C([O-])CC(=O)N1CCCC1 20205002 171037919 /nfs/dbraw/zinc/03/79/19/171037919.db2.gz OPQJWJLLZQTNRU-UHFFFAOYSA-N -1 0 157.169 0.084 10 0 ACAERM O=C([O-])CC(=O)N1CCCCCC1 20205087 171038005 /nfs/dbraw/zinc/03/80/05/171038005.db2.gz IAVNEKDJBWYIDQ-UHFFFAOYSA-N -1 0 185.223 0.864 10 0 ACAERM O=C([O-])c1n[nH]c2c1C(=O)CCC2 20217906 171038104 /nfs/dbraw/zinc/03/81/04/171038104.db2.gz RBCXINQNJWBBOV-UHFFFAOYSA-N -1 0 180.163 0.627 10 0 ACAERM O=C([O-])c1nc(-c2ccccn2)no1 20269048 171038627 /nfs/dbraw/zinc/03/86/27/171038627.db2.gz IQEFKRNXJVVTNB-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM O=C([O-])c1nonc1-c1ccccn1 20440991 171039621 /nfs/dbraw/zinc/03/96/21/171039621.db2.gz ZHKJOEKLKHRMCD-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM O=C([O-])C[S@](=O)Cc1ccncc1 37921633 171040144 /nfs/dbraw/zinc/04/01/44/171040144.db2.gz HYUGEMPKUVVDFC-ZDUSSCGKSA-N -1 0 199.231 0.415 10 0 ACAERM O=C([O-])C[S@@](=O)Cc1cccnc1 37921664 171040274 /nfs/dbraw/zinc/04/02/74/171040274.db2.gz JCUZFQUOLKCQRW-CYBMUJFWSA-N -1 0 199.231 0.415 10 0 ACAERM O=C([O-])CNc1ccnc(Cl)n1 21300383 171040450 /nfs/dbraw/zinc/04/04/50/171040450.db2.gz XQGDHSMTKQGSLS-UHFFFAOYSA-N -1 0 187.586 0.627 10 0 ACAERM O=C([O-])C[S@](=O)Cc1cccnc1 37921663 171040481 /nfs/dbraw/zinc/04/04/81/171040481.db2.gz JCUZFQUOLKCQRW-ZDUSSCGKSA-N -1 0 199.231 0.415 10 0 ACAERM O=C([O-])C[S@@](=O)Cc1ccccn1 37921662 171040745 /nfs/dbraw/zinc/04/07/45/171040745.db2.gz LDHZXJVFVTZBIO-CYBMUJFWSA-N -1 0 199.231 0.415 10 0 ACAERM O=C([O-])C[S@@](=O)Cc1ccncc1 37921634 171040779 /nfs/dbraw/zinc/04/07/79/171040779.db2.gz HYUGEMPKUVVDFC-CYBMUJFWSA-N -1 0 199.231 0.415 10 0 ACAERM O=[P@@H]([O-])C1CC1 21993397 171041193 /nfs/dbraw/zinc/04/11/93/171041193.db2.gz KDNKCQUIVYVURD-UHFFFAOYSA-N -1 0 106.061 0.616 10 0 ACAERM C=CC(=O)N(CC(=O)[O-])C(C)C 37994283 171042001 /nfs/dbraw/zinc/04/20/01/171042001.db2.gz SPBMAENODZGPMW-UHFFFAOYSA-N -1 0 171.196 0.494 10 0 ACAERM O=C([O-])[C@H]1[C@@H]2CCCO[C@@H]21 23929709 171042515 /nfs/dbraw/zinc/04/25/15/171042515.db2.gz HSQSGWOCFUFUIH-ZLUOBGJFSA-N -1 0 142.154 0.496 10 0 ACAERM O=C([O-])c1cccc(CO[N+](=O)[O-])n1 38234911 171043704 /nfs/dbraw/zinc/04/37/04/171043704.db2.gz KIARNUOTBYRYKD-UHFFFAOYSA-N -1 0 198.134 0.488 10 0 ACAERM O=C([O-])c1snnc1CF 26466709 171044639 /nfs/dbraw/zinc/04/46/39/171044639.db2.gz IKPPBEPNJJSOHJ-UHFFFAOYSA-N -1 0 162.145 0.706 10 0 ACAERM Cc1ccnc(CC(=O)[O-])n1 26461304 171045077 /nfs/dbraw/zinc/04/50/77/171045077.db2.gz WAGRYSYYLJKZFO-UHFFFAOYSA-N -1 0 152.153 0.412 10 0 ACAERM O=C([O-])c1nnc2ccc(F)cc2n1 26466492 171045147 /nfs/dbraw/zinc/04/51/47/171045147.db2.gz COJKPGXOPNWXAH-UHFFFAOYSA-N -1 0 193.137 0.862 10 0 ACAERM O=C([O-])CC1N=NN=N1 26442943 171045353 /nfs/dbraw/zinc/04/53/53/171045353.db2.gz ZKUHGMJZJCJIJV-UHFFFAOYSA-N -1 0 128.091 0.620 10 0 ACAERM O=C([O-])C(=O)c1ccc(CO)cc1 27328915 171045817 /nfs/dbraw/zinc/04/58/17/171045817.db2.gz HHOZBRCFUYNUFU-UHFFFAOYSA-N -1 0 180.159 0.446 10 0 ACAERM NC(=O)c1ccc(C(=O)C(=O)[O-])cc1 27330154 171046077 /nfs/dbraw/zinc/04/60/77/171046077.db2.gz LEPQVNVWELCKPB-UHFFFAOYSA-N -1 0 193.158 0.053 10 0 ACAERM O=C([O-])c1ccc2nccc(=O)n2c1 27859065 171046933 /nfs/dbraw/zinc/04/69/33/171046933.db2.gz IXXDBGSSNAQIJA-UHFFFAOYSA-N -1 0 190.158 0.393 10 0 ACAERM O=C([O-])C(O)=C1CCCCC1=O 31350418 171048671 /nfs/dbraw/zinc/04/86/71/171048671.db2.gz MYSYQFMSWWNJHG-YFKPBYRVSA-N -1 0 170.164 0.399 10 0 ACAERM C[S@@](=O)C=C([O-])c1ccco1 31554812 171048742 /nfs/dbraw/zinc/04/87/42/171048742.db2.gz MBEAPRDDKXQFSA-NSHDSACASA-N -1 0 172.205 0.841 10 0 ACAERM O=C([O-])C(O)=C1CCCCC1=O 31350416 171048756 /nfs/dbraw/zinc/04/87/56/171048756.db2.gz MYSYQFMSWWNJHG-RXMQYKEDSA-N -1 0 170.164 0.399 10 0 ACAERM O=c1[nH][n-]c(=O)c2occc12 31777136 171049331 /nfs/dbraw/zinc/04/93/31/171049331.db2.gz XXMXJZGHLGISEA-UHFFFAOYSA-N -1 0 152.109 0.222 10 0 ACAERM CCCc1n[n-]c(=NN)s1 31977351 171049449 /nfs/dbraw/zinc/04/94/49/171049449.db2.gz BGHSKQRWZZJALR-UHFFFAOYSA-N -1 0 158.230 0.776 10 0 ACAERM O=C([O-])c1nnc(-c2cccnc2)o1 32008340 171049479 /nfs/dbraw/zinc/04/94/79/171049479.db2.gz HRNXULJGEUPZET-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM C=C=CC(=O)[O-] 32297110 171050373 /nfs/dbraw/zinc/05/03/73/171050373.db2.gz BZYFSQTXMFJOEB-UHFFFAOYSA-N -1 0 84.074 0.412 10 0 ACAERM COc1ccc(O)c(C(=O)[O-])c1N 32303074 171050534 /nfs/dbraw/zinc/05/05/34/171050534.db2.gz WMXOSWHAZSWPFW-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM C/C=C(/C(=O)[O-])[C@@H](C)O 32303334 171050839 /nfs/dbraw/zinc/05/08/39/171050839.db2.gz USGUUIDQMKIDCI-OFWOHVDASA-N -1 0 130.143 0.398 10 0 ACAERM O=C([O-])C1N=NC(=S)N1C1CC1 33573536 171051275 /nfs/dbraw/zinc/05/12/75/171051275.db2.gz ZPUSUFBAKQPNKP-UHFFFAOYSA-N -1 0 185.208 0.600 10 0 ACAERM O=C([O-])CC1=CSCC(=O)N1 33503308 171051771 /nfs/dbraw/zinc/05/17/71/171051771.db2.gz NMPCJEQGSUZRRN-UHFFFAOYSA-N -1 0 173.193 0.166 10 0 ACAERM O=C([O-])Cc1cc(Cl)no1 33961457 171052279 /nfs/dbraw/zinc/05/22/79/171052279.db2.gz LQUMUKHHUVGAQC-UHFFFAOYSA-N -1 0 161.544 0.955 10 0 ACAERM CCCOC(=O)CC(=O)[O-] 34027324 171052525 /nfs/dbraw/zinc/05/25/25/171052525.db2.gz HDXXKLJVUKAUHH-UHFFFAOYSA-N -1 0 146.142 0.414 10 0 ACAERM O=C([O-])Cc1ccc(O)c2n[nH]cc12 34110219 171052780 /nfs/dbraw/zinc/05/27/80/171052780.db2.gz UGQNUJVVCPCPQN-UHFFFAOYSA-N -1 0 192.174 0.896 10 0 ACAERM O=C([O-])/C(F)=C/F 34139745 171052908 /nfs/dbraw/zinc/05/29/08/171052908.db2.gz LLCKXLBGFBTDHO-UPHRSURJSA-N -1 0 108.043 0.851 10 0 ACAERM C=CC(=C)C(=O)[O-] 34173052 171053031 /nfs/dbraw/zinc/05/30/31/171053031.db2.gz GJIIAJVOYIPUPY-UHFFFAOYSA-N -1 0 98.101 0.813 10 0 ACAERM CC/C=C/[C@H](O)CC(=O)[O-] 34075486 171053315 /nfs/dbraw/zinc/05/33/15/171053315.db2.gz ODZHRUACTWYAEF-YUDCMIJISA-N -1 0 144.170 0.788 10 0 ACAERM C[S@@](=O)C=C([O-])c1ccccc1N 34278181 171053939 /nfs/dbraw/zinc/05/39/39/171053939.db2.gz IBACENMHJHCXAE-ZDUSSCGKSA-N -1 0 197.259 0.830 10 0 ACAERM O=C([O-])C(=O)Cc1cccnc1 34541009 171055575 /nfs/dbraw/zinc/05/55/75/171055575.db2.gz VJJMVYPGUCWMQM-UHFFFAOYSA-N -1 0 165.148 0.278 10 0 ACAERM C[C@@H]1OC(=O)[C@@]2(C(=O)[O-])C[C@@H]12 34566942 171056385 /nfs/dbraw/zinc/05/63/85/171056385.db2.gz WFROVNZRTXRFTP-FVSJBQLASA-N -1 0 156.137 0.023 10 0 ACAERM NC(=O)c1ccccc1/C=C/C(=O)[O-] 34624864 171056517 /nfs/dbraw/zinc/05/65/17/171056517.db2.gz GLLXYYSODAEFBD-AATRIKPKSA-N -1 0 191.186 0.883 10 0 ACAERM O=C([O-])CC(=O)c1ccncc1 34574595 171056813 /nfs/dbraw/zinc/05/68/13/171056813.db2.gz XGBWQOBKCNZNFE-UHFFFAOYSA-N -1 0 165.148 0.739 10 0 ACAERM O=C([O-])C(O)=C1CCCC1=O 34742200 171057102 /nfs/dbraw/zinc/05/71/02/171057102.db2.gz LTSVFYUZZDTUBS-BYPYZUCNSA-N -1 0 156.137 0.009 10 0 ACAERM CC1(C)[C@H](CO)[C@H]1C(=O)[O-] 34638629 171057532 /nfs/dbraw/zinc/05/75/32/171057532.db2.gz GZVJRUASQZSDKH-UHNVWZDZSA-N -1 0 144.170 0.336 10 0 ACAERM O=C([O-])C(O)=C1CCCC1=O 34742201 171057553 /nfs/dbraw/zinc/05/75/53/171057553.db2.gz LTSVFYUZZDTUBS-SCSAIBSYSA-N -1 0 156.137 0.009 10 0 ACAERM CC1(C)OCC[C@@H](C(=O)[O-])O1 34769879 171057592 /nfs/dbraw/zinc/05/75/92/171057592.db2.gz GYLBIKDCGFBXTA-YFKPBYRVSA-N -1 0 160.169 0.613 10 0 ACAERM O=C([O-])c1nc(-c2cncnc2)no1 35570416 171058639 /nfs/dbraw/zinc/05/86/39/171058639.db2.gz OVJZFGRNVPOJPB-UHFFFAOYSA-N -1 0 192.134 0.225 10 0 ACAERM O=C([O-])c1nc(-c2ccncn2)no1 35570412 171058932 /nfs/dbraw/zinc/05/89/32/171058932.db2.gz AKWXREICQVHFLO-UHFFFAOYSA-N -1 0 192.134 0.225 10 0 ACAERM O=C([O-])c1cccnc1N[N+](=O)[O-] 35570320 171059111 /nfs/dbraw/zinc/05/91/11/171059111.db2.gz SVHDXBCTNQYAME-UHFFFAOYSA-N -1 0 183.123 0.383 10 0 ACAERM NC(=O)c1ccc([S-])c(N)c1 35332249 171059164 /nfs/dbraw/zinc/05/91/64/171059164.db2.gz FWNAHKCMVDJMAT-UHFFFAOYSA-N -1 0 168.221 0.656 10 0 ACAERM O=C([O-])[C@]1(O)C[C@H]2C=C[C@@H]1C2 35996060 171059720 /nfs/dbraw/zinc/05/97/20/171059720.db2.gz JSMFWZNMLQZDHK-BBVRLYRLSA-N -1 0 154.165 0.398 10 0 ACAERM O=C([O-])[C@@]1(O)C[C@H]2C=C[C@@H]1C2 35996058 171060057 /nfs/dbraw/zinc/06/00/57/171060057.db2.gz JSMFWZNMLQZDHK-SHYZEUOFSA-N -1 0 154.165 0.398 10 0 ACAERM O=c1[nH]c(=S)c2[n-]nnc2[nH]1 36382783 171060510 /nfs/dbraw/zinc/06/05/10/171060510.db2.gz WYXQOMNYEZFMGK-UHFFFAOYSA-N -1 0 169.169 0.116 10 0 ACAERM O=C([O-])[C@H]1[C@H]2CCCO[C@@H]12 36379892 171060579 /nfs/dbraw/zinc/06/05/79/171060579.db2.gz HSQSGWOCFUFUIH-NGJCXOISSA-N -1 0 142.154 0.496 10 0 ACAERM O=C([O-])[C@H]1[C@H]2CCO[C@@H]12 36379894 171060819 /nfs/dbraw/zinc/06/08/19/171060819.db2.gz WWOUNQUZFPEFBG-MROZADKFSA-N -1 0 128.127 0.106 10 0 ACAERM O=C([O-])c1ccc2[nH]cnc2c1O 36473941 171061529 /nfs/dbraw/zinc/06/15/29/171061529.db2.gz PDRMRPDNWSXXPT-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM O=C([O-])c1occc1CO 36949366 171061967 /nfs/dbraw/zinc/06/19/67/171061967.db2.gz TYNYLABSLJYTTH-UHFFFAOYSA-N -1 0 142.110 0.470 10 0 ACAERM O=C([O-])C(=O)c1ccc2c(c1)CCO2 36893471 171062022 /nfs/dbraw/zinc/06/20/22/171062022.db2.gz HVHBUMGEEUGDJA-UHFFFAOYSA-N -1 0 192.170 0.889 10 0 ACAERM O=C1[N-]C(=O)N(c2nccs2)C1=O 36927201 171062085 /nfs/dbraw/zinc/06/20/85/171062085.db2.gz UXFFKGNYCQLDFJ-UHFFFAOYSA-N -1 0 197.175 0.566 10 0 ACAERM O=C1[N-]C(=O)N(c2cccnc2)C1=O 36927202 171062510 /nfs/dbraw/zinc/06/25/10/171062510.db2.gz WDZNTUTVZMQUIG-UHFFFAOYSA-N -1 0 191.146 0.505 10 0 ACAERM O=C([O-])c1nc(CO)cs1 36902417 171062611 /nfs/dbraw/zinc/06/26/11/171062611.db2.gz BTHBLFHNDLOAKK-UHFFFAOYSA-N -1 0 159.166 0.334 10 0 ACAERM O=C([O-])c1occc1Cn1cncn1 36926514 171062634 /nfs/dbraw/zinc/06/26/34/171062634.db2.gz UEPAGKVZKKQDKK-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM O=C1[N-]C(=O)N(CC2CCCC2)C1=O 37258977 171062874 /nfs/dbraw/zinc/06/28/74/171062874.db2.gz KQWBQMLKAJVTPI-UHFFFAOYSA-N -1 0 196.206 0.255 10 0 ACAERM [O-]n1ncc2cccnc21 39051237 171064786 /nfs/dbraw/zinc/06/47/86/171064786.db2.gz LHNGLGRPIMOUDV-UHFFFAOYSA-N -1 0 135.126 0.669 10 0 ACAERM [O-]n1nnc2cnccc21 39051046 171064794 /nfs/dbraw/zinc/06/47/94/171064794.db2.gz YFYIKMFTXUYSEC-UHFFFAOYSA-N -1 0 136.114 0.064 10 0 ACAERM CC=C=CC(=O)[O-] 37628705 171065032 /nfs/dbraw/zinc/06/50/32/171065032.db2.gz MGYLSOGBKPCZJD-UHFFFAOYSA-N -1 0 98.101 0.802 10 0 ACAERM O=C([O-])C[C@]12CCCC[C@H]1OC2=O 37634119 171065296 /nfs/dbraw/zinc/06/52/96/171065296.db2.gz FZXROYQUGSRXSE-HZGVNTEJSA-N -1 0 184.191 0.947 10 0 ACAERM O=C([O-])C[C@]12CCCC[C@@H]1OC2=O 37634123 171065375 /nfs/dbraw/zinc/06/53/75/171065375.db2.gz FZXROYQUGSRXSE-IMTBSYHQSA-N -1 0 184.191 0.947 10 0 ACAERM O=C([O-])C[C@@]12CCCC[C@@H]1OC2=O 37634121 171065591 /nfs/dbraw/zinc/06/55/91/171065591.db2.gz FZXROYQUGSRXSE-RCOVLWMOSA-N -1 0 184.191 0.947 10 0 ACAERM NNc1ccc(OCC(=O)[O-])cc1 37638391 171065672 /nfs/dbraw/zinc/06/56/72/171065672.db2.gz FZQCMNANTDHMFX-UHFFFAOYSA-N -1 0 182.179 0.436 10 0 ACAERM O=C([O-])C(F)(F)N(F)F 37637076 171065696 /nfs/dbraw/zinc/06/56/96/171065696.db2.gz UVHRMMILXJKAKX-UHFFFAOYSA-N -1 0 147.027 0.735 10 0 ACAERM O=C([O-])C[S@@](=O)C(F)(F)F 37921785 171066306 /nfs/dbraw/zinc/06/63/06/171066306.db2.gz OHDAVEJIUHVHDD-JTQLQIEISA-N -1 0 176.115 0.340 10 0 ACAERM O=C([O-])C[S@](=O)CC(F)(F)F 37921672 171066334 /nfs/dbraw/zinc/06/63/34/171066334.db2.gz FIAZTSFGZORROG-LLVKDONJSA-N -1 0 190.142 0.382 10 0 ACAERM O=C([O-])C[S@](=O)C(F)(F)F 37921786 171066547 /nfs/dbraw/zinc/06/65/47/171066547.db2.gz OHDAVEJIUHVHDD-SNVBAGLBSA-N -1 0 176.115 0.340 10 0 ACAERM O=C([O-])C[S@@](=O)CC(F)(F)F 37921671 171066678 /nfs/dbraw/zinc/06/66/78/171066678.db2.gz FIAZTSFGZORROG-NSHDSACASA-N -1 0 190.142 0.382 10 0 ACAERM O=C([O-])C[S@@](=O)C1CCCC1 38000337 171067579 /nfs/dbraw/zinc/06/75/79/171067579.db2.gz NWQIIMIFYJPTQF-NSHDSACASA-N -1 0 176.237 0.762 10 0 ACAERM O=C([O-])C[S@](=O)C(F)F 38000409 171067605 /nfs/dbraw/zinc/06/76/05/171067605.db2.gz JDLPDSYYKWEBGI-SECBINFHSA-N -1 0 158.125 0.042 10 0 ACAERM Nc1c(C(=O)[O-])ccc2c1OCCO2 38006688 171067637 /nfs/dbraw/zinc/06/76/37/171067637.db2.gz AHLPGJVGBXEUDR-UHFFFAOYSA-N -1 0 195.174 0.738 10 0 ACAERM O=C([O-])C[S@](=O)CC(F)F 38000270 171067654 /nfs/dbraw/zinc/06/76/54/171067654.db2.gz IOOVITSRXAYVRG-JTQLQIEISA-N -1 0 172.152 0.085 10 0 ACAERM O=C([O-])COC(=O)Cc1ccccc1 78316626 171067734 /nfs/dbraw/zinc/06/77/34/171067734.db2.gz WRYJMEQATCHBRJ-UHFFFAOYSA-N -1 0 194.186 0.857 10 0 ACAERM O=C([O-])C[S@@](=O)C(F)F 38000408 171067765 /nfs/dbraw/zinc/06/77/65/171067765.db2.gz JDLPDSYYKWEBGI-VIFPVBQESA-N -1 0 158.125 0.042 10 0 ACAERM O=C([O-])C[S@](=O)C1CCCC1 38000336 171067876 /nfs/dbraw/zinc/06/78/76/171067876.db2.gz NWQIIMIFYJPTQF-LLVKDONJSA-N -1 0 176.237 0.762 10 0 ACAERM O=C([O-])c1nonc1N(F)F 39058489 171067893 /nfs/dbraw/zinc/06/78/93/171067893.db2.gz GIAFMHIVLWJYQR-UHFFFAOYSA-N -1 0 165.055 0.343 10 0 ACAERM O=C([O-])C[S@@](=O)CC(F)F 38000271 171067969 /nfs/dbraw/zinc/06/79/69/171067969.db2.gz IOOVITSRXAYVRG-SNVBAGLBSA-N -1 0 172.152 0.085 10 0 ACAERM O=C([O-])c1ccc2n1C(=O)CC2 39058485 171068131 /nfs/dbraw/zinc/06/81/31/171068131.db2.gz MDBSJAPHCHDMCM-UHFFFAOYSA-N -1 0 165.148 0.773 10 0 ACAERM O=C1[N-]S(=O)(=O)Nc2ccccc21 38350716 171069167 /nfs/dbraw/zinc/06/91/67/171069167.db2.gz MQZXGMYANOJYIY-UHFFFAOYSA-N -1 0 198.203 0.662 10 0 ACAERM OCCSC(=S)[S-] 38643681 171069980 /nfs/dbraw/zinc/06/99/80/171069980.db2.gz QHMZMQCSRXWCON-UHFFFAOYSA-N -1 0 154.281 0.927 10 0 ACAERM [NH3+]CC(=O)Nc1ccccc1C(=O)[O-] 38885334 171070459 /nfs/dbraw/zinc/07/04/59/171070459.db2.gz HZYCLELWSFMAFD-UHFFFAOYSA-N -1 0 194.190 0.282 10 0 ACAERM O=C([O-])[C@@]1(C(F)(F)F)CO1 38864798 171070534 /nfs/dbraw/zinc/07/05/34/171070534.db2.gz AWHAOFFPNWAOFG-GSVOUGTGSA-N -1 0 156.059 0.402 10 0 ACAERM O=C([O-])[C@]1(C(F)(F)F)CO1 38916007 171070555 /nfs/dbraw/zinc/07/05/55/171070555.db2.gz AWHAOFFPNWAOFG-VKHMYHEASA-N -1 0 156.059 0.402 10 0 ACAERM COC(=O)c1c(C(=O)[O-])nn(C)c1C 38996682 171070647 /nfs/dbraw/zinc/07/06/47/171070647.db2.gz XFCBILKZFSPBCH-UHFFFAOYSA-N -1 0 198.178 0.213 10 0 ACAERM O=C([O-])c1nonc1-n1cccc1 38844104 171070696 /nfs/dbraw/zinc/07/06/96/171070696.db2.gz HZIGDOCQDWQIQW-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM NC(=O)c1cccc(/C=C/C(=O)[O-])c1 39018060 171071185 /nfs/dbraw/zinc/07/11/85/171071185.db2.gz KTWYONPLEQMLCM-SNAWJCMRSA-N -1 0 191.186 0.883 10 0 ACAERM [O-][n+]1cncc([S-])c1 39052241 171071472 /nfs/dbraw/zinc/07/14/72/171071472.db2.gz RSXHCXUYXRKAAZ-UHFFFAOYSA-N -1 0 128.156 0.004 10 0 ACAERM O=c1oc([O-])c2[nH]cccc1-2 39059323 171071830 /nfs/dbraw/zinc/07/18/30/171071830.db2.gz HRDCCAZUGXDDEB-ZETCQYMHSA-N -1 0 151.121 0.243 10 0 ACAERM O=c1oc([O-])c2[nH]cccc1-2 39059322 171071996 /nfs/dbraw/zinc/07/19/96/171071996.db2.gz HRDCCAZUGXDDEB-SSDOTTSWSA-N -1 0 151.121 0.243 10 0 ACAERM O=C([O-])C[C@]1(O)C=CCCC1 39059730 171072010 /nfs/dbraw/zinc/07/20/10/171072010.db2.gz ONASUVCBFPDPGQ-QMMMGPOBSA-N -1 0 156.181 0.932 10 0 ACAERM O=c1nc(F)cc(F)[n-]1 39052967 171072020 /nfs/dbraw/zinc/07/20/20/171072020.db2.gz CPQQXAWTEUSBDQ-UHFFFAOYSA-N -1 0 132.069 0.460 10 0 ACAERM O=C([O-])C[C@@]1(O)C=CCCC1 39059728 171072053 /nfs/dbraw/zinc/07/20/53/171072053.db2.gz ONASUVCBFPDPGQ-MRVPVSSYSA-N -1 0 156.181 0.932 10 0 ACAERM O=C([O-])c1nscc1CO 39063418 171072359 /nfs/dbraw/zinc/07/23/59/171072359.db2.gz LVRUHILKFCNYTL-UHFFFAOYSA-N -1 0 159.166 0.334 10 0 ACAERM O=C([O-])[C@H]1[C@@H]2C=C[C@H]1C(=O)C2 39066224 171072527 /nfs/dbraw/zinc/07/25/27/171072527.db2.gz PHELOSPSZYFIAK-ZDLURKLDSA-N -1 0 152.149 0.462 10 0 ACAERM O=C([O-])c1cccc(=O)cc1 39066084 171072679 /nfs/dbraw/zinc/07/26/79/171072679.db2.gz LDJBJXRAHZSWIB-UHFFFAOYSA-N -1 0 150.133 0.745 10 0 ACAERM CC1(C)COC(=O)[C@@H]1C(=O)[O-] 39066742 171072777 /nfs/dbraw/zinc/07/27/77/171072777.db2.gz PSHGXQLBYYSXTO-BYPYZUCNSA-N -1 0 158.153 0.270 10 0 ACAERM C[C@@H]1OC(=O)[C@H](C)[C@@H]1C(=O)[O-] 39066804 171072995 /nfs/dbraw/zinc/07/29/95/171072995.db2.gz LGLJEWALBGALSD-WISUUJSJSA-N -1 0 158.153 0.269 10 0 ACAERM CC1(C)COC(=O)[C@H]1C(=O)[O-] 39066744 171073079 /nfs/dbraw/zinc/07/30/79/171073079.db2.gz PSHGXQLBYYSXTO-SCSAIBSYSA-N -1 0 158.153 0.270 10 0 ACAERM O=C([O-])[C@]1(O)C[C@@H]2CC[C@H]1C2 39066632 171073129 /nfs/dbraw/zinc/07/31/29/171073129.db2.gz NLJMUWHNMKOGBO-CHKWXVPMSA-N -1 0 156.181 0.622 10 0 ACAERM C[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)[O-] 39066802 171073130 /nfs/dbraw/zinc/07/31/30/171073130.db2.gz LGLJEWALBGALSD-YUPRTTJUSA-N -1 0 158.153 0.269 10 0 ACAERM O=C([O-])[C@@]1(O)C[C@@H]2CC[C@H]1C2 39066634 171073155 /nfs/dbraw/zinc/07/31/55/171073155.db2.gz NLJMUWHNMKOGBO-GKROBHDKSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])n1ccccc1=O 39078475 171073423 /nfs/dbraw/zinc/07/34/23/171073423.db2.gz YSLIPUSJNFIFAB-UHFFFAOYSA-N -1 0 139.110 0.374 10 0 ACAERM O=C([O-])C[C@H]1CCn2ccnc21 39082252 171073571 /nfs/dbraw/zinc/07/35/71/171073571.db2.gz VHUHMLYOWFYGBK-ZCFIWIBFSA-N -1 0 166.180 0.845 10 0 ACAERM O=C([O-])C[C@@H]1CCn2ccnc21 39082250 171073642 /nfs/dbraw/zinc/07/36/42/171073642.db2.gz VHUHMLYOWFYGBK-LURJTMIESA-N -1 0 166.180 0.845 10 0 ACAERM CC(=O)Nc1cc(C(=O)[O-])ccc1N 39084045 171073752 /nfs/dbraw/zinc/07/37/52/171073752.db2.gz YEWQHZNJRLZVNV-UHFFFAOYSA-N -1 0 194.190 0.925 10 0 ACAERM [O-]c1ccc(F)c2n[nH]nc12 39088556 171074146 /nfs/dbraw/zinc/07/41/46/171074146.db2.gz GZBOSHJOYLTXKP-UHFFFAOYSA-N -1 0 153.116 0.803 10 0 ACAERM O=C([O-])[C@]1(F)CCCC[C@H]1O 39088934 171074208 /nfs/dbraw/zinc/07/42/08/171074208.db2.gz WNCRPOUEGBNPBL-VDTYLAMSSA-N -1 0 162.160 0.714 10 0 ACAERM O=C([O-])[C@]1(F)CCCC[C@@H]1O 39088932 171074224 /nfs/dbraw/zinc/07/42/24/171074224.db2.gz WNCRPOUEGBNPBL-FSPLSTOPSA-N -1 0 162.160 0.714 10 0 ACAERM NC(=O)c1ccncc1[S-] 39064940 171074819 /nfs/dbraw/zinc/07/48/19/171074819.db2.gz CCPQKXMJXCAVKP-UHFFFAOYSA-N -1 0 154.194 0.469 10 0 ACAERM O=C1[N-]C(=O)C2(CCSCC2)O1 39091083 171075074 /nfs/dbraw/zinc/07/50/74/171075074.db2.gz FUPPPVQJOVHZSX-UHFFFAOYSA-N -1 0 187.220 0.519 10 0 ACAERM CC1(C)COC(C(=O)[O-])OC1 39066876 171075136 /nfs/dbraw/zinc/07/51/36/171075136.db2.gz SMPLFWZQSUQJGC-UHFFFAOYSA-N -1 0 160.169 0.470 10 0 ACAERM O=c1cc(-c2ccnnc2)[n-]o1 39113136 171075351 /nfs/dbraw/zinc/07/53/51/171075351.db2.gz LPEMRGTXZRWYTP-UHFFFAOYSA-N -1 0 163.136 0.837 10 0 ACAERM O=c1[n-]oc2c1CCCCN2 39112921 171075749 /nfs/dbraw/zinc/07/57/49/171075749.db2.gz KPFUNBXOAQYJBR-UHFFFAOYSA-N -1 0 154.169 0.716 10 0 ACAERM O=C([O-])Cc1cc(Cl)on1 39113082 171075818 /nfs/dbraw/zinc/07/58/18/171075818.db2.gz NXDLANXBEYIAKT-UHFFFAOYSA-N -1 0 161.544 0.955 10 0 ACAERM C[C@@H]1CC=C(C(=O)[O-])[C@H](O)C1 39117852 171076035 /nfs/dbraw/zinc/07/60/35/171076035.db2.gz USANAFDCLKJQFV-IYSWYEEDSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@@H]1CC=C(C(=O)[O-])[C@@H](O)C1 39117851 171076273 /nfs/dbraw/zinc/07/62/73/171076273.db2.gz USANAFDCLKJQFV-VDTYLAMSSA-N -1 0 156.181 0.788 10 0 ACAERM NC(=O)c1ccc(F)c([O-])c1F 39127986 171076433 /nfs/dbraw/zinc/07/64/33/171076433.db2.gz GRNJIIQTCVJMGL-UHFFFAOYSA-N -1 0 173.118 0.769 10 0 ACAERM O=C([O-])CNc1nncs1 39140582 171076669 /nfs/dbraw/zinc/07/66/69/171076669.db2.gz NQOAZWZMRWKGIC-UHFFFAOYSA-N -1 0 159.170 0.035 10 0 ACAERM O=C([O-])C(=O)c1cscn1 39134878 171076731 /nfs/dbraw/zinc/07/67/31/171076731.db2.gz ACMQDYGRLRKUPD-UHFFFAOYSA-N -1 0 157.150 0.410 10 0 ACAERM O=c1c2ccccc2[nH]n1[O-] 39133840 171076814 /nfs/dbraw/zinc/07/68/14/171076814.db2.gz XKPFYHCCSCOPFN-UHFFFAOYSA-N -1 0 150.137 0.567 10 0 ACAERM CC(C)N(C(=O)C(=O)[O-])C(C)C 39139249 171076818 /nfs/dbraw/zinc/07/68/18/171076818.db2.gz GUIHAIUPQZQZNV-UHFFFAOYSA-N -1 0 173.212 0.716 10 0 ACAERM O=C([O-])C[C@H]1CCc2nc[nH]c2C1 39133248 171077097 /nfs/dbraw/zinc/07/70/97/171077097.db2.gz YPXXRYJQLCITKN-LURJTMIESA-N -1 0 180.207 0.989 10 0 ACAERM O=C([O-])C[C@@H]1CCc2nc[nH]c2C1 39133249 171077120 /nfs/dbraw/zinc/07/71/20/171077120.db2.gz YPXXRYJQLCITKN-ZCFIWIBFSA-N -1 0 180.207 0.989 10 0 ACAERM O=C([O-])[C@@]1(O)C[C@H]2CC[C@@H]1C2 39218702 171077631 /nfs/dbraw/zinc/07/76/31/171077631.db2.gz NLJMUWHNMKOGBO-SHYZEUOFSA-N -1 0 156.181 0.622 10 0 ACAERM O=Cc1ccccc1NCC(=O)[O-] 39256836 171077672 /nfs/dbraw/zinc/07/76/72/171077672.db2.gz ICOMOLGIQKGBQW-UHFFFAOYSA-N -1 0 179.175 0.996 10 0 ACAERM CCSC(=O)CC(=O)[O-] 39286326 171077949 /nfs/dbraw/zinc/07/79/49/171077949.db2.gz DBXNBDQXEYGZRV-UHFFFAOYSA-N -1 0 148.183 0.741 10 0 ACAERM O=C([O-])C(=O)c1cnsc1 39336133 171078891 /nfs/dbraw/zinc/07/88/91/171078891.db2.gz JPWJOCAZCUDMDS-UHFFFAOYSA-N -1 0 157.150 0.410 10 0 ACAERM O=C([O-])c1nccnc1-n1cccc1 39410544 171079074 /nfs/dbraw/zinc/07/90/74/171079074.db2.gz PXLLOIJTGLXMDH-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM CCN1C(=N)C(=O)[N-]C1=O 39078926 171081052 /nfs/dbraw/zinc/08/10/52/171081052.db2.gz UXYHFGGFFJMRDN-UHFFFAOYSA-N -1 0 141.130 0.376 10 0 ACAERM C[S@@](=O)Cc1ccoc1C(=O)[O-] 40960315 171081498 /nfs/dbraw/zinc/08/14/98/171081498.db2.gz WNTRTQLURMLLED-LBPRGKRZSA-N -1 0 188.204 0.856 10 0 ACAERM C/C=C/C(=O)NC(C)(C)C(=O)[O-] 40909539 171081542 /nfs/dbraw/zinc/08/15/42/171081542.db2.gz RGTKFKONBNBQLL-SNAWJCMRSA-N -1 0 171.196 0.542 10 0 ACAERM O=C([O-])C(F)(F)OC1CCOCC1 40991614 171081828 /nfs/dbraw/zinc/08/18/28/171081828.db2.gz RZLHEPDKCISHNL-UHFFFAOYSA-N -1 0 196.149 0.859 10 0 ACAERM Nc1ccc(F)cc1OCC(=O)[O-] 40907154 171081916 /nfs/dbraw/zinc/08/19/16/171081916.db2.gz FIYBXIHJLKLDRB-UHFFFAOYSA-N -1 0 185.154 0.871 10 0 ACAERM C[S@@](=O)Cc1cc(=O)[n-]o1 39113088 171083820 /nfs/dbraw/zinc/08/38/20/171083820.db2.gz YDMNSPWEXKDFMF-JTQLQIEISA-N -1 0 161.182 0.259 10 0 ACAERM O=C([O-])[C@@]1(F)CCCC12OCCO2 39112090 171083924 /nfs/dbraw/zinc/08/39/24/171083924.db2.gz RPVSMVLXDUFTQU-ZETCQYMHSA-N -1 0 190.170 0.706 10 0 ACAERM O=C([O-])[C@]1(F)CCCC12OCCO2 39112091 171084095 /nfs/dbraw/zinc/08/40/95/171084095.db2.gz RPVSMVLXDUFTQU-SSDOTTSWSA-N -1 0 190.170 0.706 10 0 ACAERM Nc1ccc(F)c(-c2n[nH]c(=O)[n-]2)c1 42040234 171084641 /nfs/dbraw/zinc/08/46/41/171084641.db2.gz ZXFPVDXLGJEHLE-UHFFFAOYSA-N -1 0 194.169 0.486 10 0 ACAERM O=C([O-])C1(Cc2nnc[nH]2)CCCC1 42041112 171084945 /nfs/dbraw/zinc/08/49/45/171084945.db2.gz FZHXFRPYQTWXIW-UHFFFAOYSA-N -1 0 195.222 0.992 10 0 ACAERM O=c1[n-]nnn1CCc1ccccc1 39207475 171084998 /nfs/dbraw/zinc/08/49/98/171084998.db2.gz HAFBIGUYBLKUCD-UHFFFAOYSA-N -1 0 190.206 0.621 10 0 ACAERM CC(=O)C(=O)N1CCC[C@@]1(C)C(=O)[O-] 39135928 171085023 /nfs/dbraw/zinc/08/50/23/171085023.db2.gz ZASPOHNGKJEBTR-VIFPVBQESA-N -1 0 199.206 0.041 10 0 ACAERM Nc1ccc(F)cc1-c1n[nH]c(=O)[n-]1 42040334 171085229 /nfs/dbraw/zinc/08/52/29/171085229.db2.gz OGPISWFVFITDFC-UHFFFAOYSA-N -1 0 194.169 0.486 10 0 ACAERM C[S@@](=O)Cc1cc(C(=O)[O-])no1 42417089 171085663 /nfs/dbraw/zinc/08/56/63/171085663.db2.gz GOASRFLGIFPKFM-LBPRGKRZSA-N -1 0 189.192 0.251 10 0 ACAERM O=C([O-])C=C1CCS(=O)(=O)CC1 42332550 171085709 /nfs/dbraw/zinc/08/57/09/171085709.db2.gz XVYJGXSVTDPJTC-UHFFFAOYSA-N -1 0 190.220 0.206 10 0 ACAERM C[S@@](=O)Cc1occc1C(=O)[O-] 42288879 171086001 /nfs/dbraw/zinc/08/60/01/171086001.db2.gz UTNZHSILWUBZIM-LBPRGKRZSA-N -1 0 188.204 0.856 10 0 ACAERM O=C([O-])c1ccc2[nH]nc(CO)c2c1 42689725 171086682 /nfs/dbraw/zinc/08/66/82/171086682.db2.gz TWSJKONXMZARGL-UHFFFAOYSA-N -1 0 192.174 0.753 10 0 ACAERM C=CC(=O)N(C)C[C@@H](C)C(=O)[O-] 42701749 171086752 /nfs/dbraw/zinc/08/67/52/171086752.db2.gz AEHLGCGFCYQQLH-ZCFIWIBFSA-N -1 0 171.196 0.352 10 0 ACAERM O=C([O-])c1nc2c(s1)COCC2 42684302 171086954 /nfs/dbraw/zinc/08/69/54/171086954.db2.gz ZXYBSPSNJWFASL-UHFFFAOYSA-N -1 0 185.204 0.914 10 0 ACAERM O=C([O-])c1ncoc1[C@H]1CCOC1 43304702 171087093 /nfs/dbraw/zinc/08/70/93/171087093.db2.gz VBSJFZONTRUQJF-YFKPBYRVSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])c1ncoc1[C@@H]1CCOC1 43304700 171087198 /nfs/dbraw/zinc/08/71/98/171087198.db2.gz VBSJFZONTRUQJF-RXMQYKEDSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])CC(=O)c1cccnc1 43214126 171087382 /nfs/dbraw/zinc/08/73/82/171087382.db2.gz UJHBRXADHIQCLJ-UHFFFAOYSA-N -1 0 165.148 0.739 10 0 ACAERM O=C([O-])CC(=O)c1ccccn1 43214125 171087602 /nfs/dbraw/zinc/08/76/02/171087602.db2.gz IXAWSZVFPZQOOT-UHFFFAOYSA-N -1 0 165.148 0.739 10 0 ACAERM C[C@H]1CN(C(=O)[O-])CCO1 149196982 344062987 /nfs/dbraw/zinc/06/29/87/344062987.db2.gz BWRWUYQQYDTLKE-YFKPBYRVSA-N -1 0 145.158 0.385 10 0 ACAERM CC(C)OC(=O)N(C)CCC(=O)[O-] 44239347 171089459 /nfs/dbraw/zinc/08/94/59/171089459.db2.gz UQPUMHHIAGGRHL-UHFFFAOYSA-N -1 0 189.211 0.938 10 0 ACAERM O=C([O-])C[S@@](=O)c1cccs1 39429050 171089568 /nfs/dbraw/zinc/08/95/68/171089568.db2.gz KWUCXUIDQMYNFR-NSHDSACASA-N -1 0 190.245 0.940 10 0 ACAERM O=C([O-])C[S@](=O)c1cccs1 39429049 171089738 /nfs/dbraw/zinc/08/97/38/171089738.db2.gz KWUCXUIDQMYNFR-LLVKDONJSA-N -1 0 190.245 0.940 10 0 ACAERM O=C([O-])CC(=O)C1CCC1 44376281 171090012 /nfs/dbraw/zinc/09/00/12/171090012.db2.gz HEIOJOQSDYLZGU-UHFFFAOYSA-N -1 0 142.154 0.830 10 0 ACAERM CC1(C)C[C@H]1N1C[C@H](C(=O)[O-])CC1=O 45114927 171090981 /nfs/dbraw/zinc/09/09/81/171090981.db2.gz YYJKHPOXWPRFHZ-RNFRBKRXSA-N -1 0 197.234 0.718 10 0 ACAERM CC1(C)C[C@H]1N1C[C@@H](C(=O)[O-])CC1=O 45114931 171091024 /nfs/dbraw/zinc/09/10/24/171091024.db2.gz YYJKHPOXWPRFHZ-NKWVEPMBSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])[C@]1(C2CC2)C=CNO1 45028326 171091091 /nfs/dbraw/zinc/09/10/91/171091091.db2.gz YMDKGDCZCBUMJH-SSDOTTSWSA-N -1 0 155.153 0.268 10 0 ACAERM O=C([O-])[C@@]1(C2CC2)C=CNO1 45028325 171091328 /nfs/dbraw/zinc/09/13/28/171091328.db2.gz YMDKGDCZCBUMJH-ZETCQYMHSA-N -1 0 155.153 0.268 10 0 ACAERM CC1(C)C[C@H]1NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 45119378 171091536 /nfs/dbraw/zinc/09/15/36/171091536.db2.gz NAIQJGCWFKVDFF-DSYKOEDSSA-N -1 0 197.234 0.622 10 0 ACAERM CC1(C)C[C@@H]1NC(=O)/C=C/C(=O)[O-] 45119322 171091647 /nfs/dbraw/zinc/09/16/47/171091647.db2.gz LWXYKMDICBGZQC-YUDCMIJISA-N -1 0 183.207 0.542 10 0 ACAERM CC1(C)C[C@@H]1N1C[C@H](C(=O)[O-])CC1=O 45114924 171091650 /nfs/dbraw/zinc/09/16/50/171091650.db2.gz YYJKHPOXWPRFHZ-RQJHMYQMSA-N -1 0 197.234 0.718 10 0 ACAERM CC1(C)C[C@@H]1N1C[C@@H](C(=O)[O-])CC1=O 45114929 171091705 /nfs/dbraw/zinc/09/17/05/171091705.db2.gz YYJKHPOXWPRFHZ-BQBZGAKWSA-N -1 0 197.234 0.718 10 0 ACAERM CC1(C)C[C@H]1NC(=O)/C=C/C(=O)[O-] 45119324 171091821 /nfs/dbraw/zinc/09/18/21/171091821.db2.gz LWXYKMDICBGZQC-FCJGRKLLSA-N -1 0 183.207 0.542 10 0 ACAERM O=c1n([O-])ccn1Cc1ccccc1 45286535 171092043 /nfs/dbraw/zinc/09/20/43/171092043.db2.gz KEOZDNMCRGLMHT-UHFFFAOYSA-N -1 0 190.202 0.935 10 0 ACAERM O=c1[n-]c(C(F)F)n[nH]1 45232566 171092168 /nfs/dbraw/zinc/09/21/68/171092168.db2.gz JXGPFSYZIATGPW-UHFFFAOYSA-N -1 0 135.073 0.448 10 0 ACAERM CC1(C)C[C@H]1NC(=O)NCC(=O)[O-] 45139232 171092598 /nfs/dbraw/zinc/09/25/98/171092598.db2.gz HZYHZPHEWQXRTG-RXMQYKEDSA-N -1 0 186.211 0.169 10 0 ACAERM O=C([O-])C(=O)C1(F)CCCC1 45809858 171093042 /nfs/dbraw/zinc/09/30/42/171093042.db2.gz WLKPVHVMKKRTBA-UHFFFAOYSA-N -1 0 160.144 0.922 10 0 ACAERM O=C([O-])c1nc2c(O)cccc2[nH]1 45820893 171093068 /nfs/dbraw/zinc/09/30/68/171093068.db2.gz HIQPMJKWRGCTOP-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM Nc1[nH]c(=S)cnc1CC(=O)[O-] 45814562 171093076 /nfs/dbraw/zinc/09/30/76/171093076.db2.gz RZRKOUNCCXZTKU-UHFFFAOYSA-N -1 0 185.208 0.348 10 0 ACAERM O=C([O-])c1[nH]cc2c1COC2 45792894 171093369 /nfs/dbraw/zinc/09/33/69/171093369.db2.gz SJRCMPLGSSJASF-UHFFFAOYSA-N -1 0 153.137 0.743 10 0 ACAERM CN(C)c1ncc(N)cc1C(=O)[O-] 49455392 171093674 /nfs/dbraw/zinc/09/36/74/171093674.db2.gz HUJWPRJDXIVBFM-UHFFFAOYSA-N -1 0 181.195 0.428 10 0 ACAERM CN(C)c1ncc(C(=O)[O-])cc1N 49455407 171093916 /nfs/dbraw/zinc/09/39/16/171093916.db2.gz VJHSIHAOMIXIBW-UHFFFAOYSA-N -1 0 181.195 0.428 10 0 ACAERM O=C([O-])CCC(=O)n1ccnc1 49474630 171094650 /nfs/dbraw/zinc/09/46/50/171094650.db2.gz JDGKSWFCUDWPID-UHFFFAOYSA-N -1 0 168.152 0.388 10 0 ACAERM O=C([O-])C1(C(=O)Nc2cn[nH]c2)CC1 50290941 171095525 /nfs/dbraw/zinc/09/55/25/171095525.db2.gz TXUHMXZVFDVFEK-UHFFFAOYSA-N -1 0 195.178 0.213 10 0 ACAERM CC1(C)C[C@H]1NC(=O)C1(C(=O)[O-])CC1 50293031 171095957 /nfs/dbraw/zinc/09/59/57/171095957.db2.gz FELZCCZZEBGOBV-ZCFIWIBFSA-N -1 0 197.234 0.766 10 0 ACAERM CC(C)C(=O)N1C(=O)CC[C@@H]1C(=O)[O-] 49811952 171096016 /nfs/dbraw/zinc/09/60/16/171096016.db2.gz HLAPZZSJJNWDDW-ZCFIWIBFSA-N -1 0 199.206 0.245 10 0 ACAERM CC(C)C(=O)N1C(=O)CC[C@H]1C(=O)[O-] 49811951 171096058 /nfs/dbraw/zinc/09/60/58/171096058.db2.gz HLAPZZSJJNWDDW-LURJTMIESA-N -1 0 199.206 0.245 10 0 ACAERM O=C([O-])C1(n2cnnc2)CCCC1 51332640 171096684 /nfs/dbraw/zinc/09/66/84/171096684.db2.gz IJHYJEOETHCVEG-UHFFFAOYSA-N -1 0 181.195 0.632 10 0 ACAERM O=C([O-])CC(=O)Nc1cccc(O)c1 50919008 171096789 /nfs/dbraw/zinc/09/67/89/171096789.db2.gz USEKLUFSSVODRX-UHFFFAOYSA-N -1 0 195.174 0.805 10 0 ACAERM CC1(C)C[C@H]1NC(=O)CC(=O)[O-] 50919148 171096843 /nfs/dbraw/zinc/09/68/43/171096843.db2.gz FUHDJVYIWDJYTM-RXMQYKEDSA-N -1 0 171.196 0.376 10 0 ACAERM C[S@@](=O)Cc1cc(C(=O)[O-])co1 51330151 171097048 /nfs/dbraw/zinc/09/70/48/171097048.db2.gz NIAFYZHZJRTTEF-LBPRGKRZSA-N -1 0 188.204 0.856 10 0 ACAERM O=C([O-])CC(=O)N1CCSCC1 50916367 171097068 /nfs/dbraw/zinc/09/70/68/171097068.db2.gz SMFYJEFEXJGOKG-UHFFFAOYSA-N -1 0 189.236 0.037 10 0 ACAERM O=C([O-])C[C@]1(O)CCSC1 52248869 171097425 /nfs/dbraw/zinc/09/74/25/171097425.db2.gz LIOGSDUXRIFOOG-ZCFIWIBFSA-N -1 0 162.210 0.329 10 0 ACAERM O=C([O-])CC(=O)NC1CCC1 52215448 171097500 /nfs/dbraw/zinc/09/75/00/171097500.db2.gz KJJAHDGQLZUGFR-UHFFFAOYSA-N -1 0 157.169 0.130 10 0 ACAERM O=C([O-])C[C@@]1(O)CCSC1 52248870 171097740 /nfs/dbraw/zinc/09/77/40/171097740.db2.gz LIOGSDUXRIFOOG-LURJTMIESA-N -1 0 162.210 0.329 10 0 ACAERM Nc1ccc(F)cc1NCC(=O)[O-] 52122161 171097758 /nfs/dbraw/zinc/09/77/58/171097758.db2.gz CCYMSMRHBGEKPX-UHFFFAOYSA-N -1 0 184.170 0.904 10 0 ACAERM O=C([O-])C(=O)CC1CCOCC1 52175625 171097829 /nfs/dbraw/zinc/09/78/29/171097829.db2.gz WVKAYVNYFQTIKU-UHFFFAOYSA-N -1 0 172.180 0.457 10 0 ACAERM O=C([O-])CC1(O)CCSCC1 52249188 171098158 /nfs/dbraw/zinc/09/81/58/171098158.db2.gz XVAYIDQRWZLUML-UHFFFAOYSA-N -1 0 176.237 0.719 10 0 ACAERM C=CC(=O)N(C)[C@H](C)C(=O)[O-] 54052761 171098269 /nfs/dbraw/zinc/09/82/69/171098269.db2.gz QDQIPLFMPSHKQL-RXMQYKEDSA-N -1 0 157.169 0.104 10 0 ACAERM O=C([O-])c1nccnc1NCC1CC1 54527184 171099706 /nfs/dbraw/zinc/09/97/06/171099706.db2.gz UQRZMNHSTGRVDQ-UHFFFAOYSA-N -1 0 193.206 0.997 10 0 ACAERM O=C([O-])c1nc(=O)c2ccsc2[nH]1 57489879 171099808 /nfs/dbraw/zinc/09/98/08/171099808.db2.gz OKHYDGSCEJWKKB-UHFFFAOYSA-N -1 0 196.187 0.683 10 0 ACAERM NC(=S)Cc1ccc(C(=O)[O-])o1 57903104 171100014 /nfs/dbraw/zinc/10/00/14/171100014.db2.gz AXOMFWQRWHDOID-UHFFFAOYSA-N -1 0 185.204 0.806 10 0 ACAERM O=C([O-])c1ncoc1[C@@H]1COCCO1 55305806 171100391 /nfs/dbraw/zinc/10/03/91/171100391.db2.gz GFPBZFVDIFUMPE-YFKPBYRVSA-N -1 0 199.162 0.461 10 0 ACAERM O=C([O-])c1ncoc1[C@H]1COCCO1 55305808 171100449 /nfs/dbraw/zinc/10/04/49/171100449.db2.gz GFPBZFVDIFUMPE-RXMQYKEDSA-N -1 0 199.162 0.461 10 0 ACAERM Cc1ccccc1[C@H](NN)C(=O)[O-] 58519492 171100629 /nfs/dbraw/zinc/10/06/29/171100629.db2.gz YMZCTCISYSDRIB-QMMMGPOBSA-N -1 0 180.207 0.584 10 0 ACAERM CCN1C(=O)CC(C(=O)[O-])=C1C 58518349 171100698 /nfs/dbraw/zinc/10/06/98/171100698.db2.gz ODDVZEMMABCZPM-UHFFFAOYSA-N -1 0 169.180 0.597 10 0 ACAERM NC(=S)CCSCC(=O)[O-] 58259711 171100880 /nfs/dbraw/zinc/10/08/80/171100880.db2.gz FGDPCGKXRKTQRS-UHFFFAOYSA-N -1 0 179.266 0.480 10 0 ACAERM Cc1ccccc1[C@@H](NN)C(=O)[O-] 58519496 171101430 /nfs/dbraw/zinc/10/14/30/171101430.db2.gz YMZCTCISYSDRIB-MRVPVSSYSA-N -1 0 180.207 0.584 10 0 ACAERM O=C([O-])C(=O)c1ccc2c(c1)COC2 62334228 171102861 /nfs/dbraw/zinc/10/28/61/171102861.db2.gz MBNKSWLSGOAPCW-UHFFFAOYSA-N -1 0 192.170 0.984 10 0 ACAERM NC(=O)c1ccc(/C=C/C(=O)[O-])cn1 61864042 171102894 /nfs/dbraw/zinc/10/28/94/171102894.db2.gz UBWOFSLZMXLAKI-DUXPYHPUSA-N -1 0 192.174 0.278 10 0 ACAERM CN1CCO[C@@H](CCC(=O)[O-])C1 71478175 171107153 /nfs/dbraw/zinc/10/71/53/171107153.db2.gz FDBZTOGVGZDLAP-ZETCQYMHSA-N -1 0 173.212 0.182 10 0 ACAERM O=C([O-])C(=O)c1ncn2ccccc12 71478400 171107454 /nfs/dbraw/zinc/10/74/54/171107454.db2.gz RPYXIGQKJBZOAY-UHFFFAOYSA-N -1 0 190.158 0.602 10 0 ACAERM O=C([O-])[C@](F)(CF)OF 71603200 171108355 /nfs/dbraw/zinc/10/83/55/171108355.db2.gz NPWTZMVDZSGUNJ-VKHMYHEASA-N -1 0 144.048 0.607 10 0 ACAERM O=C([O-])[C@@](F)(CF)OF 71603202 171108385 /nfs/dbraw/zinc/10/83/85/171108385.db2.gz NPWTZMVDZSGUNJ-GSVOUGTGSA-N -1 0 144.048 0.607 10 0 ACAERM O=c1nc(C2CC2)nc(Cl)[n-]1 72192370 171109399 /nfs/dbraw/zinc/10/93/99/171109399.db2.gz GRTQZCCUKOOXCC-UHFFFAOYSA-N -1 0 171.587 0.696 10 0 ACAERM O=c1c2snnc2ccn1[O-] 72416314 171110692 /nfs/dbraw/zinc/11/06/92/171110692.db2.gz LNERRXURQIKLHZ-UHFFFAOYSA-N -1 0 169.165 0.090 10 0 ACAERM O=c1c2cncnc2ccn1[O-] 72416929 171110996 /nfs/dbraw/zinc/11/09/96/171110996.db2.gz IDBGXOQTNTWIDC-UHFFFAOYSA-N -1 0 163.136 0.029 10 0 ACAERM O=C([O-])c1nsc2c(=O)cc[nH]c12 75397411 171111561 /nfs/dbraw/zinc/11/15/61/171111561.db2.gz IYXWFTFEBUXIGA-UHFFFAOYSA-N -1 0 196.187 0.683 10 0 ACAERM NC(=S)CCC(=O)[O-] 74413465 171111627 /nfs/dbraw/zinc/11/16/27/171111627.db2.gz SYLCCDGOHYSYRZ-UHFFFAOYSA-N -1 0 133.172 0.137 10 0 ACAERM O=C([O-])Cc1cc2ncccn2n1 74307632 171111878 /nfs/dbraw/zinc/11/18/78/171111878.db2.gz UXBQTMKXMFVQIO-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])c1nonc1-c1c[nH]cn1 74304313 171111970 /nfs/dbraw/zinc/11/19/70/171111970.db2.gz AOXPJAHYCYBAJJ-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM C[C@@H]1OC(=O)C[C@H]1C(=O)[O-] 75529358 171112271 /nfs/dbraw/zinc/11/22/71/171112271.db2.gz VUQCNPSZDKJGCG-IUYQGCFVSA-N -1 0 144.126 0.023 10 0 ACAERM C/C=C(/C(=O)[O-])[C@@H](O)CC 75529512 171112362 /nfs/dbraw/zinc/11/23/62/171112362.db2.gz VUJLBRFZDBDFLP-QVQDZQDPSA-N -1 0 144.170 0.788 10 0 ACAERM CC(C)(O)C/C=C/C(=O)[O-] 75529452 171112381 /nfs/dbraw/zinc/11/23/81/171112381.db2.gz YKEKECJOKVCFDY-ONEGZZNKSA-N -1 0 144.170 0.788 10 0 ACAERM C/C=C(/C(=O)[O-])[C@H](O)CC 75529514 171112397 /nfs/dbraw/zinc/11/23/97/171112397.db2.gz VUJLBRFZDBDFLP-MXTDHUQFSA-N -1 0 144.170 0.788 10 0 ACAERM C/C=C\[C@@H](NC(C)=O)C(=O)[O-] 75543022 171112514 /nfs/dbraw/zinc/11/25/14/171112514.db2.gz BJMSGAFVKYCROG-KGJQDRRLSA-N -1 0 157.169 0.152 10 0 ACAERM C[C@H]1OC(=O)C[C@@H]1C(=O)[O-] 75529359 171112517 /nfs/dbraw/zinc/11/25/17/171112517.db2.gz VUQCNPSZDKJGCG-DMTCNVIQSA-N -1 0 144.126 0.023 10 0 ACAERM O=C([O-])c1nc[nH]c1Cl 75537856 171112664 /nfs/dbraw/zinc/11/26/64/171112664.db2.gz ZRFXICBRNCNZBH-UHFFFAOYSA-N -1 0 146.533 0.761 10 0 ACAERM C[C@@H]1OC(=O)C[C@@H]1C(=O)[O-] 75529360 171112694 /nfs/dbraw/zinc/11/26/94/171112694.db2.gz VUQCNPSZDKJGCG-IMJSIDKUSA-N -1 0 144.126 0.023 10 0 ACAERM C/C=C(/C(=O)[O-])C(=O)OC 75529350 171112730 /nfs/dbraw/zinc/11/27/30/171112730.db2.gz NTPBBGZZMNNOPS-ARJAWSKDSA-N -1 0 144.126 0.190 10 0 ACAERM C[C@H]1OC(=O)C[C@H]1C(=O)[O-] 75529356 171112733 /nfs/dbraw/zinc/11/27/33/171112733.db2.gz VUQCNPSZDKJGCG-QWWZWVQMSA-N -1 0 144.126 0.023 10 0 ACAERM CO[C@@H](C(=O)[O-])c1cc(C)no1 75560697 171113068 /nfs/dbraw/zinc/11/30/68/171113068.db2.gz AJBIIXDPSANWIL-ZCFIWIBFSA-N -1 0 171.152 0.755 10 0 ACAERM O=C([O-])C1(Cl)CCOCC1 75546482 171113176 /nfs/dbraw/zinc/11/31/76/171113176.db2.gz RKODTPMDFYXMAZ-UHFFFAOYSA-N -1 0 164.588 0.859 10 0 ACAERM CC(=O)OC1(C(=O)[O-])CCCC1 75561933 171113299 /nfs/dbraw/zinc/11/32/99/171113299.db2.gz QQEXDRHQNZBSRG-UHFFFAOYSA-N -1 0 172.180 0.947 10 0 ACAERM COc1ccc(O)c(C(=O)C(=O)[O-])c1 75598672 171114380 /nfs/dbraw/zinc/11/43/80/171114380.db2.gz RWXYSZQKDXQASL-UHFFFAOYSA-N -1 0 196.158 0.668 10 0 ACAERM O=C([O-])c1nnn(C2CCCCC2)n1 75599082 171114505 /nfs/dbraw/zinc/11/45/05/171114505.db2.gz RGUCMWOSYGDKTG-UHFFFAOYSA-N -1 0 196.210 0.877 10 0 ACAERM O=C([O-])c1ccc2nc[nH]c(=O)c2n1 75580012 171114512 /nfs/dbraw/zinc/11/45/12/171114512.db2.gz CAIBNPHIPPCPEU-UHFFFAOYSA-N -1 0 191.146 0.016 10 0 ACAERM COC(=O)[C@H]1CC[C@@H](C(=O)[O-])S1 75579693 171114593 /nfs/dbraw/zinc/11/45/93/171114593.db2.gz XKYSZEYBYRIVIM-CRCLSJGQSA-N -1 0 190.220 0.508 10 0 ACAERM COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])S1 75579692 171114639 /nfs/dbraw/zinc/11/46/39/171114639.db2.gz XKYSZEYBYRIVIM-WHFBIAKZSA-N -1 0 190.220 0.508 10 0 ACAERM O=C([O-])Cc1[nH]c(=O)c2ccc[nH]c1-2 75580511 171114678 /nfs/dbraw/zinc/11/46/78/171114678.db2.gz WATMEMIMBIKYTC-LURJTMIESA-N -1 0 192.174 0.341 10 0 ACAERM O=C([O-])c1nccn1C1CC1 75852050 171115092 /nfs/dbraw/zinc/11/50/92/171115092.db2.gz NEQPAUNWVDEDNV-UHFFFAOYSA-N -1 0 152.153 0.916 10 0 ACAERM Nc1ccc(F)c(OCC(=O)[O-])c1 75881761 171115449 /nfs/dbraw/zinc/11/54/49/171115449.db2.gz WGGAYNJJMPQLPY-UHFFFAOYSA-N -1 0 185.154 0.871 10 0 ACAERM O=C([O-])C(=O)c1ccnn1C1CC1 75866304 171115513 /nfs/dbraw/zinc/11/55/13/171115513.db2.gz HLZPEKMZLRNTEU-UHFFFAOYSA-N -1 0 180.163 0.485 10 0 ACAERM O=C([O-])C(=O)c1cccnc1F 75865968 171115529 /nfs/dbraw/zinc/11/55/29/171115529.db2.gz ZKTZPNSPLRGDRO-UHFFFAOYSA-N -1 0 169.111 0.488 10 0 ACAERM O=C([O-])C(=O)c1nc2ncccc2o1 75865983 171115589 /nfs/dbraw/zinc/11/55/89/171115589.db2.gz VZOZEWMCQFNSRS-UHFFFAOYSA-N -1 0 192.130 0.490 10 0 ACAERM O=C([O-])C(=O)c1ccc2c(c1)CCN2 75865862 171115590 /nfs/dbraw/zinc/11/55/90/171115590.db2.gz CWQYQSWFEWLLBS-UHFFFAOYSA-N -1 0 191.186 0.922 10 0 ACAERM O=C([O-])C(=O)c1nccn1C1CC1 75865976 171115680 /nfs/dbraw/zinc/11/56/80/171115680.db2.gz MQODWQCHYHBENJ-UHFFFAOYSA-N -1 0 180.163 0.485 10 0 ACAERM O=C([O-])C(=O)c1nnc2sccn12 75866274 171115692 /nfs/dbraw/zinc/11/56/92/171115692.db2.gz XIPAUUAVEXOHMV-UHFFFAOYSA-N -1 0 197.175 0.058 10 0 ACAERM O=C([O-])C(=O)c1ncc2ccccn12 75866098 171115723 /nfs/dbraw/zinc/11/57/23/171115723.db2.gz GFWFEADEBJJZAH-UHFFFAOYSA-N -1 0 190.158 0.602 10 0 ACAERM O=C([O-])C(=O)c1ncccc1F 75865966 171115781 /nfs/dbraw/zinc/11/57/81/171115781.db2.gz VFWLKKRSPKUVRF-UHFFFAOYSA-N -1 0 169.111 0.488 10 0 ACAERM O=C([O-])C(=O)c1ncc2n1CCCC2 75866102 171115882 /nfs/dbraw/zinc/11/58/82/171115882.db2.gz WASYOUUFDMIGII-UHFFFAOYSA-N -1 0 194.190 0.487 10 0 ACAERM CC1(C)[C@H](O)[C@@H]1C(=O)[O-] 76572805 171116336 /nfs/dbraw/zinc/11/63/36/171116336.db2.gz QPTSZOBNEIFJEM-QWWZWVQMSA-N -1 0 130.143 0.088 10 0 ACAERM O=C([O-])C[C@@H]1CC[C@H]1O 76572773 171116360 /nfs/dbraw/zinc/11/63/60/171116360.db2.gz QUNDKMMLBOTWQL-CRCLSJGQSA-N -1 0 130.143 0.232 10 0 ACAERM O=C([O-])C[C@H]1CC[C@@H]1O 76572775 171116425 /nfs/dbraw/zinc/11/64/25/171116425.db2.gz QUNDKMMLBOTWQL-UHNVWZDZSA-N -1 0 130.143 0.232 10 0 ACAERM CO[C@@H]1[C@H](C)[C@H]1C(=O)[O-] 76572715 171116459 /nfs/dbraw/zinc/11/64/59/171116459.db2.gz VABAXZUUMONCQC-UOWFLXDJSA-N -1 0 130.143 0.352 10 0 ACAERM CO[C@@H]1[C@@H](C)[C@H]1C(=O)[O-] 76572719 171116471 /nfs/dbraw/zinc/11/64/71/171116471.db2.gz VABAXZUUMONCQC-VPENINKCSA-N -1 0 130.143 0.352 10 0 ACAERM O=C([O-])C[C@@H]1CC[C@@H]1O 76572762 171116530 /nfs/dbraw/zinc/11/65/30/171116530.db2.gz QUNDKMMLBOTWQL-WHFBIAKZSA-N -1 0 130.143 0.232 10 0 ACAERM CC1(C)[C@H](C(=O)[O-])[C@H]1O 76572799 171116660 /nfs/dbraw/zinc/11/66/60/171116660.db2.gz QPTSZOBNEIFJEM-IUYQGCFVSA-N -1 0 130.143 0.088 10 0 ACAERM CO[C@@H]1[C@@H](C)[C@@H]1C(=O)[O-] 76572712 171116732 /nfs/dbraw/zinc/11/67/32/171116732.db2.gz VABAXZUUMONCQC-VAYJURFESA-N -1 0 130.143 0.352 10 0 ACAERM O=C([O-])C[C@H]1CC[C@H]1O 76572777 171116785 /nfs/dbraw/zinc/11/67/85/171116785.db2.gz QUNDKMMLBOTWQL-RFZPGFLSSA-N -1 0 130.143 0.232 10 0 ACAERM O=C([O-])C[C@@H]1SCC1=O 76577231 171117156 /nfs/dbraw/zinc/11/71/56/171117156.db2.gz RGCULSCAUYYZQE-BYPYZUCNSA-N -1 0 146.167 0.146 10 0 ACAERM CC1(C)[C@H](C(=O)[O-])C12COC2 76591469 171117366 /nfs/dbraw/zinc/11/73/66/171117366.db2.gz QUJIXKPALWSGFG-YFKPBYRVSA-N -1 0 156.181 0.744 10 0 ACAERM O=C([O-])C[C@H]1SCC1=O 76577235 171117448 /nfs/dbraw/zinc/11/74/48/171117448.db2.gz RGCULSCAUYYZQE-SCSAIBSYSA-N -1 0 146.167 0.146 10 0 ACAERM O=C([O-])C[C@@H]1OCCC[C@H]1O 76593611 171117793 /nfs/dbraw/zinc/11/77/93/171117793.db2.gz MDRUAIVYGKTNEB-RITPCOANSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])C[C@H]1OCCC[C@@H]1O 76593614 171117835 /nfs/dbraw/zinc/11/78/35/171117835.db2.gz MDRUAIVYGKTNEB-NTSWFWBYSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])C[C@@H]1OCCC[C@@H]1O 76593610 171117993 /nfs/dbraw/zinc/11/79/93/171117993.db2.gz MDRUAIVYGKTNEB-WDSKDSINSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])C[C@H]1OCCC[C@H]1O 76593616 171118369 /nfs/dbraw/zinc/11/83/69/171118369.db2.gz MDRUAIVYGKTNEB-PHDIDXHHSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])C1(c2ccncc2)COC1 76603008 171118633 /nfs/dbraw/zinc/11/86/33/171118633.db2.gz LNMXBNCQMKMMMU-UHFFFAOYSA-N -1 0 179.175 0.434 10 0 ACAERM O=C([O-])C1(c2ccccn2)COC1 76603011 171118716 /nfs/dbraw/zinc/11/87/16/171118716.db2.gz FMAHTYDZSCKLMZ-UHFFFAOYSA-N -1 0 179.175 0.434 10 0 ACAERM O=C([O-])C1(c2cccnc2)COC1 76603012 171118717 /nfs/dbraw/zinc/11/87/17/171118717.db2.gz KSOKJHNGTWWBQB-UHFFFAOYSA-N -1 0 179.175 0.434 10 0 ACAERM O=C([O-])C[C@H]1Cn2cccc2C[NH2+]1 76603914 171118751 /nfs/dbraw/zinc/11/87/51/171118751.db2.gz JZRFYJLYXINNBA-ZETCQYMHSA-N -1 0 180.207 0.435 10 0 ACAERM O=C([O-])C[C@@H]1Cn2cccc2C[NH2+]1 76603917 171118801 /nfs/dbraw/zinc/11/88/01/171118801.db2.gz JZRFYJLYXINNBA-SSDOTTSWSA-N -1 0 180.207 0.435 10 0 ACAERM O=C([O-])C(=O)[C@@H]1Cc2ccccc2N1 76634841 171119484 /nfs/dbraw/zinc/11/94/84/171119484.db2.gz IUNAZOZPEUULOP-QMMMGPOBSA-N -1 0 191.186 0.677 10 0 ACAERM CCc1[nH]c(=O)sc1C(=O)[O-] 76780600 171119839 /nfs/dbraw/zinc/11/98/39/171119839.db2.gz WGWPCODSPNVFDT-UHFFFAOYSA-N -1 0 173.193 0.697 10 0 ACAERM CC[NH+](CC)[C@@H](CC(=O)[O-])C(=O)[O-] 77274409 171120116 /nfs/dbraw/zinc/12/01/16/171120116.db2.gz XRFACIZERDYEOU-LURJTMIESA-N -1 0 189.211 0.256 10 0 ACAERM O=C([O-])C(=O)C1=CCCCC1 79041986 171121399 /nfs/dbraw/zinc/12/13/99/171121399.db2.gz VTGSKDBXDDCSPS-LURJTMIESA-N -1 0 154.165 0.996 10 0 ACAERM O=C([O-])c1ncc2c[nH]nc2n1 82404425 171122550 /nfs/dbraw/zinc/12/25/50/171122550.db2.gz KTAMUHXERONMKS-UHFFFAOYSA-N -1 0 164.124 0.051 10 0 ACAERM O=C([O-])c1ncnc2c1COCC2 82396790 171122558 /nfs/dbraw/zinc/12/25/58/171122558.db2.gz SEANTGDAJRPUMN-UHFFFAOYSA-N -1 0 180.163 0.248 10 0 ACAERM O=C([O-])c1cccc(-n2nccn2)c1 82588255 171123107 /nfs/dbraw/zinc/12/31/07/171123107.db2.gz ZOOGHLMMLTWKGS-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM O=C([O-])Cc1c[nH]c(=O)c(Cl)c1 83277000 171130068 /nfs/dbraw/zinc/13/00/68/171130068.db2.gz UPDMKRJATNTZLS-UHFFFAOYSA-N -1 0 187.582 0.655 10 0 ACAERM O=C([O-])CNc1cc(O)cc(O)c1 83325576 171130565 /nfs/dbraw/zinc/13/05/65/171130565.db2.gz IFXDBKRFNXPGNO-UHFFFAOYSA-N -1 0 183.163 0.594 10 0 ACAERM [NH3+]Cc1c(C(=O)[O-])cccc1C(=O)[O-] 83342193 171130942 /nfs/dbraw/zinc/13/09/42/171130942.db2.gz SYFWPFXOXHFQGR-UHFFFAOYSA-N -1 0 195.174 0.542 10 0 ACAERM O=C([O-])c1ncc2nc[nH]c2n1 45792981 171131308 /nfs/dbraw/zinc/13/13/08/171131308.db2.gz MXQXWJVQZHHBJV-UHFFFAOYSA-N -1 0 164.124 0.051 10 0 ACAERM O=C([O-])c1occc1O 84228247 171131662 /nfs/dbraw/zinc/13/16/62/171131662.db2.gz ZEZWSSHHIPCGRN-UHFFFAOYSA-N -1 0 128.083 0.683 10 0 ACAERM CC(=O)Nc1ccc(C(=O)[O-])[nH]1 84325579 171131752 /nfs/dbraw/zinc/13/17/52/171131752.db2.gz JPWRTOKASDJRDJ-UHFFFAOYSA-N -1 0 168.152 0.671 10 0 in-vitro ACAERM O=C([O-])c1onc2c1CCC2 84309606 171131955 /nfs/dbraw/zinc/13/19/55/171131955.db2.gz KQVNEUJMJQCOKA-UHFFFAOYSA-N -1 0 153.137 0.862 10 0 ACAERM O=C([O-])c1nc2cccnc2[nH]c1=O 88189831 171132857 /nfs/dbraw/zinc/13/28/57/171132857.db2.gz PRDMSGUWTREZFK-UHFFFAOYSA-N -1 0 191.146 0.429 10 0 in-vitro ACAERM Nc1ccc2c(CC(=O)[O-])n[nH]c2c1 88189314 171132904 /nfs/dbraw/zinc/13/29/04/171132904.db2.gz BWOZAPHKNSKCHG-UHFFFAOYSA-N -1 0 191.190 0.772 10 0 ACAERM NC(=O)c1ccc(/C=C\C(=O)[O-])s1 88195923 171132935 /nfs/dbraw/zinc/13/29/35/171132935.db2.gz GVCDLSIIYOMTHY-RQOWECAXSA-N -1 0 197.215 0.945 10 0 ACAERM O=C([O-])Cc1n[nH]c2cc(O)ccc12 89195981 171133312 /nfs/dbraw/zinc/13/33/12/171133312.db2.gz GKOIQLMCCAFIBY-UHFFFAOYSA-N -1 0 192.174 0.896 10 0 ACAERM O=C([O-])c1nccn2cncc12 89195421 171133369 /nfs/dbraw/zinc/13/33/69/171133369.db2.gz RCEVDKUJWQIRQZ-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM Nc1[nH]nc2ccc(C(=O)[O-])nc12 89219759 171133558 /nfs/dbraw/zinc/13/35/58/171133558.db2.gz RCXYJHGUWAMSRR-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM Nc1c(C(=O)[O-])cnc2cncn12 89210731 171133603 /nfs/dbraw/zinc/13/36/03/171133603.db2.gz RRBWLVGFZWGGMK-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM O=C([O-])c1cccn2c(CO)cnc12 89202302 171133706 /nfs/dbraw/zinc/13/37/06/171133706.db2.gz AVCHDNGJQRXTLC-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM Nc1ccc2[nH]ncc2c1C(=O)[O-] 89197021 171133757 /nfs/dbraw/zinc/13/37/57/171133757.db2.gz UNHCTHQZUSUZLK-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C([O-])c1nccc2ncoc12 89211726 171134111 /nfs/dbraw/zinc/13/41/11/171134111.db2.gz TVAQEAUWRAIYHI-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM S=c1nc2[n-]ncc2c[nH]1 89222193 171134144 /nfs/dbraw/zinc/13/41/44/171134144.db2.gz AQKOOYRIJQXMSJ-UHFFFAOYSA-N -1 0 152.182 0.642 10 0 ACAERM C[C@H]1CCOC[C@H]1C(=O)[O-] 91366131 171134328 /nfs/dbraw/zinc/13/43/28/171134328.db2.gz FOFMVURFWAAVDC-NTSWFWBYSA-N -1 0 144.170 0.744 10 0 ACAERM COc1ccc(NN)cc1C(=O)[O-] 90547995 171134600 /nfs/dbraw/zinc/13/46/00/171134600.db2.gz OWKMLKJUIQBWLD-UHFFFAOYSA-N -1 0 182.179 0.679 10 0 ACAERM C[C@@H]1CCOC[C@H]1C(=O)[O-] 91366130 171134634 /nfs/dbraw/zinc/13/46/34/171134634.db2.gz FOFMVURFWAAVDC-PHDIDXHHSA-N -1 0 144.170 0.744 10 0 ACAERM C[C@H]1CCOC[C@@H]1C(=O)[O-] 91366129 171134668 /nfs/dbraw/zinc/13/46/68/171134668.db2.gz FOFMVURFWAAVDC-WDSKDSINSA-N -1 0 144.170 0.744 10 0 ACAERM C[C@@H]1CCOC[C@@H]1C(=O)[O-] 91366128 171134741 /nfs/dbraw/zinc/13/47/41/171134741.db2.gz FOFMVURFWAAVDC-RITPCOANSA-N -1 0 144.170 0.744 10 0 ACAERM CC1(C)OC(=O)C=C1C(=O)[O-] 142192368 171134970 /nfs/dbraw/zinc/13/49/70/171134970.db2.gz ZFCPPVIJDJWLNW-UHFFFAOYSA-N -1 0 156.137 0.333 10 0 ACAERM O=C([O-])c1nc2c(o1)CCOC2 94568703 171135699 /nfs/dbraw/zinc/13/56/99/171135699.db2.gz NYJXXGAEUQEYAI-UHFFFAOYSA-N -1 0 169.136 0.446 10 0 ACAERM Cc1ccnc(N2CC(C(=O)[O-])C2)c1 95089771 171136132 /nfs/dbraw/zinc/13/61/32/171136132.db2.gz UGLOEFYDEJUQDB-UHFFFAOYSA-N -1 0 192.218 0.911 10 0 ACAERM Cc1ccc2[nH]c(=O)n(O)c2c1 95573101 171136315 /nfs/dbraw/zinc/13/63/15/171136315.db2.gz MMNAVWDZAQBPQQ-UHFFFAOYSA-N -1 0 164.164 0.875 10 0 ACAERM O=C1C=C([O-])C12CC=CC2 95080610 171136329 /nfs/dbraw/zinc/13/63/29/171136329.db2.gz HRKYOYVXQCIQNR-UHFFFAOYSA-N -1 0 136.150 0.865 10 0 ACAERM NC(=O)c1ccc(C(=O)[O-])c(O)c1 95720190 171137159 /nfs/dbraw/zinc/13/71/59/171137159.db2.gz ROXMNSSRXYHBTJ-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM NC(=O)c1cc(O)ccc1C(=O)[O-] 95721774 171137190 /nfs/dbraw/zinc/13/71/90/171137190.db2.gz KVZWPCBORDWTPZ-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM NC(=O)c1cccc(C=O)c1[O-] 95723783 171137301 /nfs/dbraw/zinc/13/73/01/171137301.db2.gz SIJKQOVWCHIWSX-UHFFFAOYSA-N -1 0 165.148 0.304 10 0 ACAERM NC(=O)c1ccc(F)cc1[O-] 95712414 171137502 /nfs/dbraw/zinc/13/75/02/171137502.db2.gz DTROPWKBAVYTIC-UHFFFAOYSA-N -1 0 155.128 0.630 10 0 ACAERM NC(=O)c1ccc(C(=O)[O-])cc1O 95723186 171137516 /nfs/dbraw/zinc/13/75/16/171137516.db2.gz XWEKVGNCIVAHAF-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM NC(=O)c1cc([O-])ccc1C=O 95713452 171137548 /nfs/dbraw/zinc/13/75/48/171137548.db2.gz VJFZYZJOCDIMFY-UHFFFAOYSA-N -1 0 165.148 0.304 10 0 ACAERM NC(=O)c1cc(O)cc(C(=O)[O-])c1 95722492 171137575 /nfs/dbraw/zinc/13/75/75/171137575.db2.gz SQIJXSFKIAGDPU-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM NC(=O)c1cccc(O)c1C(=O)[O-] 95720152 171137583 /nfs/dbraw/zinc/13/75/83/171137583.db2.gz WXUJCWODIXBTNC-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM NC(=O)c1cccc(C(=O)[O-])c1O 95720615 171137589 /nfs/dbraw/zinc/13/75/89/171137589.db2.gz AUWCTFSKERWNCY-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM NC(=O)c1ccc(O)cc1C(=O)[O-] 95721072 171137622 /nfs/dbraw/zinc/13/76/22/171137622.db2.gz LLSLLCUCSZXOHU-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM O=C([O-])C[C@@H]1c2cocc2[C@H](O)[C@H]1O 59259507 171138596 /nfs/dbraw/zinc/13/85/96/171138596.db2.gz DTHUVZQMVMVXNB-AXPZLVSJSA-N -1 0 198.174 0.246 10 0 ACAERM O=C([O-])C[C@@H]1c2cocc2[C@H](O)[C@@H]1O 59259504 171138642 /nfs/dbraw/zinc/13/86/42/171138642.db2.gz DTHUVZQMVMVXNB-NLSBCDNUSA-N -1 0 198.174 0.246 10 0 ACAERM O=C([O-])C[C@@H]1c2cocc2[C@@H](O)[C@H]1O 59259509 171138734 /nfs/dbraw/zinc/13/87/34/171138734.db2.gz DTHUVZQMVMVXNB-STKFJXASSA-N -1 0 198.174 0.246 10 0 ACAERM O=C([O-])C[C@@H]1c2cocc2[C@@H](O)[C@@H]1O 59259506 171138741 /nfs/dbraw/zinc/13/87/41/171138741.db2.gz DTHUVZQMVMVXNB-AZHPSCLISA-N -1 0 198.174 0.246 10 0 ACAERM O=C([O-])Cc1cc(F)cc(=O)[nH]1 95767248 171138863 /nfs/dbraw/zinc/13/88/63/171138863.db2.gz AMIRBROMWLTQFP-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM O=Cc1ccc(C(=O)[O-])[nH]c1=O 95774017 171138876 /nfs/dbraw/zinc/13/88/76/171138876.db2.gz KXPONMNAKGLCFF-UHFFFAOYSA-N -1 0 167.120 0.298 10 0 ACAERM Nc1c(C(=O)[O-])ccnc1C=O 95768937 171138926 /nfs/dbraw/zinc/13/89/26/171138926.db2.gz BGYZPCTYSRMDKS-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM O=C([O-])Cc1cc(F)[nH]c(=O)c1 95762019 171139057 /nfs/dbraw/zinc/13/90/57/171139057.db2.gz YVTNTVOBQAGFTC-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM O=C([O-])Cc1cc(F)cc(F)n1 95767040 171139146 /nfs/dbraw/zinc/13/91/46/171139146.db2.gz BXRKWOJZVBWVFN-UHFFFAOYSA-N -1 0 173.118 0.987 10 0 ACAERM O=C([O-])Cc1cc(=O)cc(F)[nH]1 95767061 171139153 /nfs/dbraw/zinc/13/91/53/171139153.db2.gz WTWVPSQSCFEIKX-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM Nc1c(C(=O)[O-])c[nH+]cc1C(=O)[O-] 95768988 171139213 /nfs/dbraw/zinc/13/92/13/171139213.db2.gz AQOPKTRYLNTCQA-UHFFFAOYSA-N -1 0 182.135 0.060 10 0 ACAERM O=C([O-])Cc1cc(O)cc(=O)[nH]1 95767223 171139220 /nfs/dbraw/zinc/13/92/20/171139220.db2.gz COXATSVDCRTXHJ-UHFFFAOYSA-N -1 0 169.136 0.120 10 0 ACAERM Nc1c(C=O)ccnc1C(=O)[O-] 95769108 171139250 /nfs/dbraw/zinc/13/92/50/171139250.db2.gz KGNNWGIKWQKJCY-UHFFFAOYSA-N -1 0 166.136 0.175 10 0 ACAERM C[C@@H]1OCC/C1=C\C(=O)[O-] 95883653 171139503 /nfs/dbraw/zinc/13/95/03/171139503.db2.gz KZCJEVDTJZUVFU-WHEKYOLUSA-N -1 0 142.154 0.806 10 0 ACAERM O=C([O-])c1ncccc1-n1ccnc1 95934290 171140216 /nfs/dbraw/zinc/14/02/16/171140216.db2.gz AVVDRHRCIQQFNN-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM O=C([O-])c1nc(F)cnc1F 95935283 171140254 /nfs/dbraw/zinc/14/02/54/171140254.db2.gz MFSMCFLJZPQRFA-UHFFFAOYSA-N -1 0 160.079 0.453 10 0 ACAERM O=C([O-])[C@@]1(F)CCCN1 95933000 171140291 /nfs/dbraw/zinc/14/02/91/171140291.db2.gz PNTVJAVLOCULJP-RXMQYKEDSA-N -1 0 133.122 0.120 10 0 ACAERM O=C([O-])C(=O)OCC(F)(F)F 95932901 171140409 /nfs/dbraw/zinc/14/04/09/171140409.db2.gz CEMJPCANJOXITK-UHFFFAOYSA-N -1 0 172.058 0.177 10 0 ACAERM O=c1cc(C(F)(F)F)c(=O)[n-][nH]1 95935496 171140435 /nfs/dbraw/zinc/14/04/35/171140435.db2.gz WATNEZZFWGVBOH-UHFFFAOYSA-N -1 0 180.085 0.082 10 0 ACAERM O=C=C1C=CC=C[C@@H]1C(=O)[O-] 95931697 171140536 /nfs/dbraw/zinc/14/05/36/171140536.db2.gz CDUACMUYDHRMBX-ZETCQYMHSA-N -1 0 150.133 0.571 10 0 ACAERM CO[C@@H]1OCC[C@@H]1C(=O)[O-] 95932244 171140590 /nfs/dbraw/zinc/14/05/90/171140590.db2.gz VVXIZFKICZFWHU-INEUFUBQSA-N -1 0 146.142 0.080 10 0 ACAERM O=C=C1C=CC=C[C@H]1C(=O)[O-] 95931698 171140726 /nfs/dbraw/zinc/14/07/26/171140726.db2.gz CDUACMUYDHRMBX-SSDOTTSWSA-N -1 0 150.133 0.571 10 0 ACAERM CO[C@@H]1OCC[C@H]1C(=O)[O-] 95932242 171140738 /nfs/dbraw/zinc/14/07/38/171140738.db2.gz VVXIZFKICZFWHU-UJURSFKZSA-N -1 0 146.142 0.080 10 0 ACAERM Nc1c(C(=O)[O-])[nH]c2[nH]ccc(=O)c12 95937128 171141075 /nfs/dbraw/zinc/14/10/75/171141075.db2.gz DUZIVGRVVWPCSE-UHFFFAOYSA-N -1 0 193.162 0.549 10 0 ACAERM CCC1(C(=O)[O-])COCOC1 96328698 171141162 /nfs/dbraw/zinc/14/11/62/171141162.db2.gz FVXGELAKGGRRIC-UHFFFAOYSA-N -1 0 160.169 0.472 10 0 ACAERM O=C([O-])c1nc2ncccc2[nH]c1=O 96321393 171141280 /nfs/dbraw/zinc/14/12/80/171141280.db2.gz WRDFAQUNHLVVJI-UHFFFAOYSA-N -1 0 191.146 0.016 10 0 in-vitro ACAERM O=C([O-])C1N=C2NC=CC=C2C1=O 95937143 171141336 /nfs/dbraw/zinc/14/13/36/171141336.db2.gz SHCFKMXMJDGRAX-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM COC/C=C\C(=O)[O-] 98090846 171142405 /nfs/dbraw/zinc/14/24/05/171142405.db2.gz ZOJKRWXDNYZASL-IHWYPQMZSA-N -1 0 116.116 0.274 10 0 ACAERM CC(C)OC(=O)/C=C\C(=O)[O-] 100023896 171143401 /nfs/dbraw/zinc/14/34/01/171143401.db2.gz FWUIHQFQLSWYED-ARJAWSKDSA-N -1 0 158.153 0.579 10 0 ACAERM C[C@H]1OC(=O)C=C1[O-] 100113691 171143750 /nfs/dbraw/zinc/14/37/50/171143750.db2.gz JGAAAWQBYJNOIW-GSVOUGTGSA-N -1 0 114.100 0.374 10 0 ACAERM N/C(=C/c1ccccn1)C(=O)[O-] 100204397 171144351 /nfs/dbraw/zinc/14/43/51/171144351.db2.gz LWJKYZTZZBUJHI-FNORWQNLSA-N -1 0 164.164 0.466 10 0 ACAERM O=C([O-])[C@H]1[C@H]2CC[C@@H]1[C@H](O)C2 102932768 171146314 /nfs/dbraw/zinc/14/63/14/171146314.db2.gz VWUFGLKXNWAAIU-WNJXEPBRSA-N -1 0 156.181 0.478 10 0 ACAERM Nc1c(C(=O)[O-])cc(Cl)c[n+]1[O-] 103252620 171146687 /nfs/dbraw/zinc/14/66/87/171146687.db2.gz CCTCJYFXXSFGHC-UHFFFAOYSA-N -1 0 188.570 0.254 10 0 ACAERM Nc1c(C(=O)[O-])ccc(Cl)[n+]1[O-] 103252630 171146764 /nfs/dbraw/zinc/14/67/64/171146764.db2.gz JVAVMVLKLUCJER-UHFFFAOYSA-N -1 0 188.570 0.254 10 0 ACAERM O=C([O-])C(=O)NCCc1ccco1 42595882 171148165 /nfs/dbraw/zinc/14/81/65/171148165.db2.gz KZNJAEYBUXYHRH-UHFFFAOYSA-N -1 0 183.163 0.023 10 0 ACAERM C=CC(=O)N(C)C[C@H](C)C(=O)[O-] 42701746 171148664 /nfs/dbraw/zinc/14/86/64/171148664.db2.gz AEHLGCGFCYQQLH-LURJTMIESA-N -1 0 171.196 0.352 10 0 ACAERM O=C([O-])c1onc2cn[nH]c12 105724863 171149563 /nfs/dbraw/zinc/14/95/63/171149563.db2.gz GQFOWSAXYYTHBI-UHFFFAOYSA-N -1 0 153.097 0.249 10 0 ACAERM O=C([O-])CC1CC(=O)CC(=O)C1 105717928 171149595 /nfs/dbraw/zinc/14/95/95/171149595.db2.gz TVBWCNADFHXWMA-UHFFFAOYSA-N -1 0 170.164 0.399 10 0 ACAERM O=C([O-])CNc1ccc[nH]1 106622025 171149993 /nfs/dbraw/zinc/14/99/93/171149993.db2.gz SEPZVWYNULYCQA-UHFFFAOYSA-N -1 0 140.142 0.511 10 0 ACAERM O=C([O-])C(=O)[C@H]1Cc2ccccc2N1 106573561 171150006 /nfs/dbraw/zinc/15/00/06/171150006.db2.gz IUNAZOZPEUULOP-MRVPVSSYSA-N -1 0 191.186 0.677 10 0 ACAERM O=C([O-])CNc1cc[nH]c1 106622028 171150034 /nfs/dbraw/zinc/15/00/34/171150034.db2.gz OWWLOJPGMZPZRN-UHFFFAOYSA-N -1 0 140.142 0.511 10 0 ACAERM O=C([O-])Cc1cc2n(c1)CCN2 107102692 171150078 /nfs/dbraw/zinc/15/00/78/171150078.db2.gz AJZPQMDZSWXPSM-UHFFFAOYSA-N -1 0 166.180 0.541 10 0 ACAERM O=C([O-])Cc1cc2n(c1)CCCN2 107096224 171150112 /nfs/dbraw/zinc/15/01/12/171150112.db2.gz KUAHAKSZNFRWQY-UHFFFAOYSA-N -1 0 180.207 0.931 10 0 ACAERM CC(C)OC(=O)N(C)CC(=O)[O-] 44238888 171151892 /nfs/dbraw/zinc/15/18/92/171151892.db2.gz RMFQIMKSLPPMLE-UHFFFAOYSA-N -1 0 175.184 0.548 10 0 ACAERM CC1(C)C[C@H]1NC(=O)[C@H]1C[C@@H]1C(=O)[O-] 45119382 171152803 /nfs/dbraw/zinc/15/28/03/171152803.db2.gz NAIQJGCWFKVDFF-LYFYHCNISA-N -1 0 197.234 0.622 10 0 ACAERM CC1(C)C[C@H]1NC(=O)CCC(=O)[O-] 45119311 171152872 /nfs/dbraw/zinc/15/28/72/171152872.db2.gz YXNZDFKCCPLBPJ-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM CC1(C)C[C@@H]1NC(=O)CCC(=O)[O-] 45119309 171152886 /nfs/dbraw/zinc/15/28/86/171152886.db2.gz YXNZDFKCCPLBPJ-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM O=C([O-])CCC(=O)N1C[C@@H]2CC[C@H]1C2 49716252 171154010 /nfs/dbraw/zinc/15/40/10/171154010.db2.gz HBDQUXIZTUCZAK-SFYZADRCSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])CCC(=O)N1C[C@H]2CC[C@@H]1C2 49716253 171154141 /nfs/dbraw/zinc/15/41/41/171154141.db2.gz HBDQUXIZTUCZAK-JGVFFNPUSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])C(F)(F)OC[C@@H]1CCOC1 49688178 171154288 /nfs/dbraw/zinc/15/42/88/171154288.db2.gz SIVSOWGTEOHGFO-RXMQYKEDSA-N -1 0 196.149 0.717 10 0 ACAERM O=C([O-])C(F)(F)OC[C@H]1CCOC1 49688179 171154400 /nfs/dbraw/zinc/15/44/00/171154400.db2.gz SIVSOWGTEOHGFO-YFKPBYRVSA-N -1 0 196.149 0.717 10 0 ACAERM O=C([O-])C(=O)N1C[C@H]2CC[C@@H]1C2 49725095 171154443 /nfs/dbraw/zinc/15/44/43/171154443.db2.gz SGEDBEHTQCBVFZ-NTSWFWBYSA-N -1 0 169.180 0.082 10 0 ACAERM O=C([O-])C(=O)N1C[C@@H]2CC[C@H]1C2 49725093 171154504 /nfs/dbraw/zinc/15/45/04/171154504.db2.gz SGEDBEHTQCBVFZ-RITPCOANSA-N -1 0 169.180 0.082 10 0 ACAERM Fc1cnc(F)[n-]1 117016994 171155499 /nfs/dbraw/zinc/15/54/99/171155499.db2.gz VJNDMYVTPKKIBG-UHFFFAOYSA-N -1 0 104.059 0.688 10 0 ACAERM O=C([O-])CC(=O)N1C[C@H]2CC[C@@H]1C2 50919205 171156725 /nfs/dbraw/zinc/15/67/25/171156725.db2.gz BUUYKOUWDJZEQW-NKWVEPMBSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])CC(=O)N1C[C@@H]2CC[C@H]1C2 50919203 171156952 /nfs/dbraw/zinc/15/69/52/171156952.db2.gz BUUYKOUWDJZEQW-RQJHMYQMSA-N -1 0 183.207 0.472 10 0 ACAERM O=c1ncnc2cc3[nH][nH]cc3cc12 140016785 171159733 /nfs/dbraw/zinc/15/97/33/171159733.db2.gz HKWRXCREMXXOIT-UHFFFAOYSA-N -1 0 186.174 0.799 10 0 ACAERM CN1CCc2cc(C(=O)[O-])oc2C1 34455163 171161164 /nfs/dbraw/zinc/16/11/64/171161164.db2.gz IMOUSGIKSVELMZ-UHFFFAOYSA-N -1 0 181.191 0.966 10 0 ACAERM O=C([O-])CCC(=O)C1CCOCC1 52176316 171161531 /nfs/dbraw/zinc/16/15/31/171161531.db2.gz KGYWJLACOMVLBH-UHFFFAOYSA-N -1 0 186.207 0.847 10 0 ACAERM O=C([O-])[C@@H]1[C@@H]2CC[C@H]1[C@@H](O)C2 3120711 171161670 /nfs/dbraw/zinc/16/16/70/171161670.db2.gz VWUFGLKXNWAAIU-JRTVQGFMSA-N -1 0 156.181 0.478 10 0 ACAERM O=C([O-])[C@@H]1[C@@H]2CC[C@H]1[C@H](O)C2 3120712 171161881 /nfs/dbraw/zinc/16/18/81/171161881.db2.gz VWUFGLKXNWAAIU-XZBKPIIZSA-N -1 0 156.181 0.478 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2SC=C[C@H]21 52514012 171162417 /nfs/dbraw/zinc/16/24/17/171162417.db2.gz YOJGUMOABUROBG-YUPRTTJUSA-N -1 0 142.179 0.946 10 0 ACAERM CCOC(=O)Cc1[nH]ccc1C(=O)[O-] 1566195 171163066 /nfs/dbraw/zinc/16/30/66/171163066.db2.gz HBSZASJKBMYZOM-UHFFFAOYSA-N -1 0 197.190 0.819 10 0 ACAERM CCCOC(=O)/C=C/C(=O)[O-] 5647933 171165001 /nfs/dbraw/zinc/16/50/01/171165001.db2.gz AYAUWVRAUCDBFR-ONEGZZNKSA-N -1 0 158.153 0.580 10 0 ACAERM CC(C)(C)C(=O)C=C(O)C(=O)[O-] 13531932 171166547 /nfs/dbraw/zinc/16/65/47/171166547.db2.gz YTSZIESHCFAFLD-UHFFFAOYSA-N -1 0 172.180 0.645 10 0 ACAERM O=C1O[C@@H](C(=O)[O-])c2ccc(O)cc21 82387696 171168665 /nfs/dbraw/zinc/16/86/65/171168665.db2.gz UTOMTQHBRLMBNV-SSDOTTSWSA-N -1 0 194.142 0.688 10 0 ACAERM O=C([O-])c1nccc2c1OCCCO2 82386880 171168683 /nfs/dbraw/zinc/16/86/83/171168683.db2.gz MSXLYTGMSIPCOG-UHFFFAOYSA-N -1 0 195.174 0.941 10 0 ACAERM O=C([O-])CC(=O)NCc1ccncc1 20205217 171168709 /nfs/dbraw/zinc/16/87/09/171168709.db2.gz TURQRNGXQZEOCW-UHFFFAOYSA-N -1 0 194.190 0.173 10 0 ACAERM O=C([O-])C1(c2cocn2)CCOCC1 82385351 171168721 /nfs/dbraw/zinc/16/87/21/171168721.db2.gz PEWLWSWFOUHVRM-UHFFFAOYSA-N -1 0 197.190 0.807 10 0 ACAERM O=C1O[C@H](C(=O)[O-])c2cccc(O)c21 82387701 171168748 /nfs/dbraw/zinc/16/87/48/171168748.db2.gz BZXFBIKVZCCYAE-ZETCQYMHSA-N -1 0 194.142 0.688 10 0 ACAERM Nc1c(C(=O)[O-])noc1C(F)(F)F 82386127 171168817 /nfs/dbraw/zinc/16/88/17/171168817.db2.gz MLDSKMMYNYTPCU-UHFFFAOYSA-N -1 0 196.084 0.974 10 0 ACAERM COc1ccc2c(C(=O)[O-])onc2n1 82387675 171168889 /nfs/dbraw/zinc/16/88/89/171168889.db2.gz AFTXTTPFUDFFAL-UHFFFAOYSA-N -1 0 194.146 0.930 10 0 ACAERM O=C([O-])Cc1cc2c(cc1O)CCO2 82387628 171168903 /nfs/dbraw/zinc/16/89/03/171168903.db2.gz XIBASBAXMURXKD-UHFFFAOYSA-N -1 0 194.186 0.954 10 0 ACAERM C[N@@H+]1CCc2cc(C(=O)[O-])cnc2C1 82388876 171168930 /nfs/dbraw/zinc/16/89/30/171168930.db2.gz AHHWZQOPIZDIRP-UHFFFAOYSA-N -1 0 192.218 0.768 10 0 ACAERM Nc1n[nH]c(C(F)(F)F)c1C(=O)[O-] 82386914 171168969 /nfs/dbraw/zinc/16/89/69/171168969.db2.gz BMXSZGKLHSLDHA-UHFFFAOYSA-N -1 0 195.100 0.709 10 0 ACAERM O=C1O[C@@H](C(=O)[O-])c2c(O)cccc21 82387699 171168981 /nfs/dbraw/zinc/16/89/81/171168981.db2.gz OJJFAENNNTXVNF-SSDOTTSWSA-N -1 0 194.142 0.688 10 0 ACAERM O=C1O[C@H](C(=O)[O-])c2c(O)cccc21 82387700 171168985 /nfs/dbraw/zinc/16/89/85/171168985.db2.gz OJJFAENNNTXVNF-ZETCQYMHSA-N -1 0 194.142 0.688 10 0 ACAERM O=C1O[C@@H](C(=O)[O-])c2cccc(O)c21 82387702 171169010 /nfs/dbraw/zinc/16/90/10/171169010.db2.gz BZXFBIKVZCCYAE-SSDOTTSWSA-N -1 0 194.142 0.688 10 0 ACAERM O=C([O-])c1ccc2c(c1O)OCCO2 82386107 171169029 /nfs/dbraw/zinc/16/90/29/171169029.db2.gz NHYASXQWQQINAQ-UHFFFAOYSA-N -1 0 196.158 0.862 10 0 ACAERM O=C([O-])c1nonc1CN1CCCC1 82385316 171169046 /nfs/dbraw/zinc/16/90/46/171169046.db2.gz LJUHCTRKFKXYOP-UHFFFAOYSA-N -1 0 197.194 0.364 10 0 ACAERM O=C1O[C@H](C(=O)[O-])c2cc(O)ccc21 82387698 171169064 /nfs/dbraw/zinc/16/90/64/171169064.db2.gz QFHSCPNWPRQJRU-ZETCQYMHSA-N -1 0 194.142 0.688 10 0 ACAERM O=C([O-])c1nonc1N1CCCCC1 82385313 171169071 /nfs/dbraw/zinc/16/90/71/171169071.db2.gz GOIAEWJUBCUGIW-UHFFFAOYSA-N -1 0 197.194 0.758 10 0 ACAERM O=C1O[C@@H](C(=O)[O-])c2cc(O)ccc21 82387697 171169078 /nfs/dbraw/zinc/16/90/78/171169078.db2.gz QFHSCPNWPRQJRU-SSDOTTSWSA-N -1 0 194.142 0.688 10 0 ACAERM CC(C)OC(=O)N(C)[C@@H](C)C(=O)[O-] 54053107 171169108 /nfs/dbraw/zinc/16/91/08/171169108.db2.gz HGMQPIDLPAEAOU-LURJTMIESA-N -1 0 189.211 0.936 10 0 ACAERM O=C([O-])Cc1c[nH]c2ccc(=O)[nH]c12 82389092 171169126 /nfs/dbraw/zinc/16/91/26/171169126.db2.gz ZDVXOMIBOOKTSS-UHFFFAOYSA-N -1 0 192.174 0.483 10 0 ACAERM O=C([O-])c1nnc(Br)o1 82388561 171169133 /nfs/dbraw/zinc/16/91/33/171169133.db2.gz HFJYEZDDYZQTHA-UHFFFAOYSA-N -1 0 192.956 0.530 10 0 ACAERM CC(C)OC(=O)N(C)[C@H](C)C(=O)[O-] 54053108 171169167 /nfs/dbraw/zinc/16/91/67/171169167.db2.gz HGMQPIDLPAEAOU-ZCFIWIBFSA-N -1 0 189.211 0.936 10 0 ACAERM O=C1O[C@H](C(=O)[O-])c2ccc(O)cc21 82387695 171169173 /nfs/dbraw/zinc/16/91/73/171169173.db2.gz UTOMTQHBRLMBNV-ZETCQYMHSA-N -1 0 194.142 0.688 10 0 ACAERM O=C([O-])CC(=O)NCc1ccco1 20205062 171169209 /nfs/dbraw/zinc/16/92/09/171169209.db2.gz IEHWQAYCZVOIBP-UHFFFAOYSA-N -1 0 183.163 0.371 10 0 ACAERM O=C([O-])c1sccc1OCCO 20348846 171169314 /nfs/dbraw/zinc/16/93/14/171169314.db2.gz JOLUBNJEIWXCHP-UHFFFAOYSA-N -1 0 188.204 0.817 10 0 ACAERM O=C([O-])c1cc[nH]c2nccc(=O)c1-2 82390674 171169614 /nfs/dbraw/zinc/16/96/14/171169614.db2.gz MMXKNSQQLNBIOZ-UHFFFAOYSA-N -1 0 190.158 0.621 10 0 ACAERM O=C([O-])[C@@H]1SCc2[nH][nH]c(=O)c21 82392400 171169646 /nfs/dbraw/zinc/16/96/46/171169646.db2.gz MEQRBYWRLCOQEA-SCSAIBSYSA-N -1 0 186.192 0.488 10 0 ACAERM O=C([O-])[C@H]1SCc2[nH][nH]c(=O)c21 82392401 171169753 /nfs/dbraw/zinc/16/97/53/171169753.db2.gz MEQRBYWRLCOQEA-BYPYZUCNSA-N -1 0 186.192 0.488 10 0 ACAERM O=C([O-])c1noc2c1CCOCC2 82394642 171169900 /nfs/dbraw/zinc/16/99/00/171169900.db2.gz NHQFTEBHXWMQST-UHFFFAOYSA-N -1 0 183.163 0.488 10 0 ACAERM O=C([O-])C[C@@H]1CN(C2CC2)C(=O)O1 82392908 171169904 /nfs/dbraw/zinc/16/99/04/171169904.db2.gz AZSAUHXQWFPKGS-ZCFIWIBFSA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])c1snc2cncnc12 82396173 171169912 /nfs/dbraw/zinc/16/99/12/171169912.db2.gz GYLLYTIAYZDAHN-UHFFFAOYSA-N -1 0 181.176 0.785 10 0 ACAERM O=C([O-])C[C@H]1CN(C2CC2)C(=O)O1 82392907 171169917 /nfs/dbraw/zinc/16/99/17/171169917.db2.gz AZSAUHXQWFPKGS-LURJTMIESA-N -1 0 185.179 0.444 10 0 ACAERM O=C([O-])c1nonc1N1CCCC1 82394568 171170035 /nfs/dbraw/zinc/17/00/35/171170035.db2.gz QOVRUENXRUQXMG-UHFFFAOYSA-N -1 0 183.167 0.368 10 0 ACAERM O=C([O-])C1=NC2CCCCN2C1=O 82395465 171170082 /nfs/dbraw/zinc/17/00/82/171170082.db2.gz XKPZQJUQMRJQHY-UHFFFAOYSA-N -1 0 182.179 0.623 10 0 ACAERM O=C([O-])Cc1cc2c(cn1)OCO2 82396201 171170178 /nfs/dbraw/zinc/17/01/78/171170178.db2.gz FNRDURBATOKYQF-UHFFFAOYSA-N -1 0 181.147 0.437 10 0 ACAERM O=C([O-])C[C@H]1CCn2cnnc2C1 82396017 171170227 /nfs/dbraw/zinc/17/02/27/171170227.db2.gz GWVHLOSWNBCDCO-LURJTMIESA-N -1 0 181.195 0.315 10 0 ACAERM O=C([O-])[C@H]1SCc2ncncc21 82395413 171170260 /nfs/dbraw/zinc/17/02/60/171170260.db2.gz SICKCWQFRYERGR-LURJTMIESA-N -1 0 182.204 0.849 10 0 ACAERM CCc1[nH]c(=O)cc(C)c1C(=O)[O-] 82396153 171170326 /nfs/dbraw/zinc/17/03/26/171170326.db2.gz AUFDEIBKNURYRN-UHFFFAOYSA-N -1 0 181.191 0.944 10 0 ACAERM O=C([O-])C[C@@H]1CCn2cnnc2C1 82396018 171170375 /nfs/dbraw/zinc/17/03/75/171170375.db2.gz GWVHLOSWNBCDCO-ZCFIWIBFSA-N -1 0 181.195 0.315 10 0 ACAERM O=C([O-])C[C@@H]1NCCc2ocnc21 82395499 171170420 /nfs/dbraw/zinc/17/04/20/171170420.db2.gz LZDRCKXOGJGGTF-YFKPBYRVSA-N -1 0 182.179 0.336 10 0 ACAERM Nc1n[nH]c(C2CCC2)c1C(=O)[O-] 82396015 171170474 /nfs/dbraw/zinc/17/04/74/171170474.db2.gz PCVXKBXQXRJYCC-UHFFFAOYSA-N -1 0 181.195 0.958 10 0 ACAERM O=C([O-])[C@@H]1SCc2ncncc21 82395414 171170487 /nfs/dbraw/zinc/17/04/87/171170487.db2.gz SICKCWQFRYERGR-ZCFIWIBFSA-N -1 0 182.204 0.849 10 0 ACAERM O=C([O-])c1nccc2nccnc12 82399237 171170674 /nfs/dbraw/zinc/17/06/74/171170674.db2.gz HXAAPGSNSUJPPE-UHFFFAOYSA-N -1 0 175.147 0.723 10 0 ACAERM O=C([O-])C[C@H]1CCn2ccnc2C1 82396562 171170702 /nfs/dbraw/zinc/17/07/02/171170702.db2.gz YIZSBQNHKHLDCU-ZETCQYMHSA-N -1 0 180.207 0.920 10 0 ACAERM O=C([O-])C[C@@H]1CSCC[C@H]1O 82398675 171170753 /nfs/dbraw/zinc/17/07/53/171170753.db2.gz PTPDODJPYDRGDV-PHDIDXHHSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])C1(c2ccncn2)CCC1 82397960 171170764 /nfs/dbraw/zinc/17/07/64/171170764.db2.gz LPYJRIQITDDEQO-UHFFFAOYSA-N -1 0 178.191 0.983 10 0 ACAERM O=C([O-])C[C@H]1CCSC[C@@H]1O 82398680 171170768 /nfs/dbraw/zinc/17/07/68/171170768.db2.gz CPRDBQSZRKBCTO-RITPCOANSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])C[C@@H]1CCn2ccnc2C1 82396561 171170791 /nfs/dbraw/zinc/17/07/91/171170791.db2.gz YIZSBQNHKHLDCU-SSDOTTSWSA-N -1 0 180.207 0.920 10 0 ACAERM Cn1nccc1C1(CC(=O)[O-])CC1 82396586 171170856 /nfs/dbraw/zinc/17/08/56/171170856.db2.gz OIJSHTAQCCKNFR-UHFFFAOYSA-N -1 0 180.207 0.926 10 0 ACAERM O=C([O-])C[C@H]1CCSC[C@H]1O 82398681 171170860 /nfs/dbraw/zinc/17/08/60/171170860.db2.gz CPRDBQSZRKBCTO-PHDIDXHHSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])C[C@H]1CSCC[C@@H]1O 82398676 171170892 /nfs/dbraw/zinc/17/08/92/171170892.db2.gz PTPDODJPYDRGDV-WDSKDSINSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])C[C@@H]1CCSCC1=O 82399366 171170929 /nfs/dbraw/zinc/17/09/29/171170929.db2.gz FJMSJXYPOTVPMK-YFKPBYRVSA-N -1 0 174.221 0.783 10 0 ACAERM O=C([O-])C[C@H]1CSCCC1=O 82399364 171170953 /nfs/dbraw/zinc/17/09/53/171170953.db2.gz JFGCNKBCYSISLO-YFKPBYRVSA-N -1 0 174.221 0.783 10 0 ACAERM O=C([O-])c1nc2ccoc2c(=O)[nH]1 82396834 171170957 /nfs/dbraw/zinc/17/09/57/171170957.db2.gz ORDHQKODEUGMME-UHFFFAOYSA-N -1 0 180.119 0.214 10 0 ACAERM O=C([O-])c1nc2[nH]cnc2s1 82401632 171170986 /nfs/dbraw/zinc/17/09/86/171170986.db2.gz VARSZFAOJFSPLM-UHFFFAOYSA-N -1 0 169.165 0.718 10 0 ACAERM O=C([O-])C1(c2cnccn2)CCC1 82397911 171170994 /nfs/dbraw/zinc/17/09/94/171170994.db2.gz BOHDQKOADDBWRJ-UHFFFAOYSA-N -1 0 178.191 0.983 10 0 ACAERM O=C([O-])C[C@H]1CSCC[C@H]1O 82398674 171171018 /nfs/dbraw/zinc/17/10/18/171171018.db2.gz PTPDODJPYDRGDV-NTSWFWBYSA-N -1 0 176.237 0.575 10 0 ACAERM Nc1c(C(=O)[O-])cc[nH]c1=S 82401087 171171023 /nfs/dbraw/zinc/17/10/23/171171023.db2.gz PXJBUKSRBDEXIU-UHFFFAOYSA-N -1 0 170.193 0.651 10 0 ACAERM O=C([O-])c1nccc2cncnc12 82399241 171171029 /nfs/dbraw/zinc/17/10/29/171171029.db2.gz IYDYJVASTQBTBA-UHFFFAOYSA-N -1 0 175.147 0.723 10 0 ACAERM O=C([O-])Cc1cc2ncncc2o1 82398031 171171059 /nfs/dbraw/zinc/17/10/59/171171059.db2.gz DCNITKBQMIGDNW-UHFFFAOYSA-N -1 0 178.147 0.850 10 0 ACAERM O=C([O-])[C@H]1SCc2n[nH]cc21 82401098 171171064 /nfs/dbraw/zinc/17/10/64/171171064.db2.gz RUYHGTUATKYZNF-YFKPBYRVSA-N -1 0 170.193 0.782 10 0 ACAERM O=C([O-])Cc1cc2cnccn2c1 82398869 171171103 /nfs/dbraw/zinc/17/11/03/171171103.db2.gz JCQOBXYOXJAWDN-UHFFFAOYSA-N -1 0 176.175 0.961 10 0 ACAERM O=C([O-])C[C@@H]1CSCCC1=O 82399365 171171105 /nfs/dbraw/zinc/17/11/05/171171105.db2.gz JFGCNKBCYSISLO-RXMQYKEDSA-N -1 0 174.221 0.783 10 0 ACAERM O=C([O-])C[C@@H]1CCSC[C@H]1O 82398679 171171115 /nfs/dbraw/zinc/17/11/15/171171115.db2.gz CPRDBQSZRKBCTO-NTSWFWBYSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])[C@@H]1SCc2n[nH]cc21 82401099 171171117 /nfs/dbraw/zinc/17/11/17/171171117.db2.gz RUYHGTUATKYZNF-RXMQYKEDSA-N -1 0 170.193 0.782 10 0 ACAERM O=C([O-])C[C@@H]1CCSC[C@@H]1O 82398678 171171139 /nfs/dbraw/zinc/17/11/39/171171139.db2.gz CPRDBQSZRKBCTO-WDSKDSINSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])c1ccc2cncnc2n1 82399235 171171146 /nfs/dbraw/zinc/17/11/46/171171146.db2.gz ASFASEBLIZZGMH-UHFFFAOYSA-N -1 0 175.147 0.723 10 0 ACAERM O=C([O-])C[C@H]1CCc2c[nH]nc2C1 82396683 171171180 /nfs/dbraw/zinc/17/11/80/171171180.db2.gz BWCJXVUHQBAVOE-LURJTMIESA-N -1 0 180.207 0.989 10 0 ACAERM O=C([O-])C[C@@H]1CCc2c[nH]nc2C1 82396682 171171193 /nfs/dbraw/zinc/17/11/93/171171193.db2.gz BWCJXVUHQBAVOE-ZCFIWIBFSA-N -1 0 180.207 0.989 10 0 ACAERM O=C([O-])C[C@@H]1CSCC[C@@H]1O 82398677 171171233 /nfs/dbraw/zinc/17/12/33/171171233.db2.gz PTPDODJPYDRGDV-RITPCOANSA-N -1 0 176.237 0.575 10 0 ACAERM COC(=O)c1[n-]c(C)nc1C=O 82402219 171171372 /nfs/dbraw/zinc/17/13/72/171171372.db2.gz QIHINYRTBGNPHB-UHFFFAOYSA-N -1 0 168.152 0.317 10 0 ACAERM O=C([O-])C(=O)c1cncs1 82406118 171171383 /nfs/dbraw/zinc/17/13/83/171171383.db2.gz DQSIGVKVBFLWGL-UHFFFAOYSA-N -1 0 157.150 0.410 10 0 ACAERM O=C([O-])CC1(c2ncc[nH]2)CC1 82403126 171171391 /nfs/dbraw/zinc/17/13/91/171171391.db2.gz OVLJSQDFQTZYNJ-UHFFFAOYSA-N -1 0 166.180 0.916 10 0 ACAERM O=C([O-])c1n[nH]c2c1CCOC2 82402242 171171475 /nfs/dbraw/zinc/17/14/75/171171475.db2.gz ARFBZTZJKCOQHK-UHFFFAOYSA-N -1 0 168.152 0.181 10 0 ACAERM O=C([O-])c1onc2cncnc12 82404143 171171496 /nfs/dbraw/zinc/17/14/96/171171496.db2.gz HMYLTUZTYGWQQF-UHFFFAOYSA-N -1 0 165.108 0.316 10 0 ACAERM O=C([O-])c1noc2c1C(=O)CC2 82402779 171171503 /nfs/dbraw/zinc/17/15/03/171171503.db2.gz ZIIIZLVFBPPIPQ-UHFFFAOYSA-N -1 0 167.120 0.502 10 0 ACAERM O=C([O-])c1ccc2n1CCOC2 82402748 171171523 /nfs/dbraw/zinc/17/15/23/171171523.db2.gz ZLTBGXODKBDEGD-UHFFFAOYSA-N -1 0 167.164 0.717 10 0 ACAERM O=C([O-])c1noc2c1COC2 82406850 171171531 /nfs/dbraw/zinc/17/15/31/171171531.db2.gz BAQZLOVQQMJPPF-UHFFFAOYSA-N -1 0 155.109 0.403 10 0 ACAERM O=C([O-])c1ncc2occc2n1 82404440 171171549 /nfs/dbraw/zinc/17/15/49/171171549.db2.gz BGBPYDKSLDQYAU-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM O=C([O-])C[C@H]1CCc2c[nH]nc21 82403151 171171553 /nfs/dbraw/zinc/17/15/53/171171553.db2.gz JWPKTLJFCBYTJN-RXMQYKEDSA-N -1 0 166.180 0.914 10 0 ACAERM O=C([O-])C1=NC2CCCN2C1=O 82403849 171171583 /nfs/dbraw/zinc/17/15/83/171171583.db2.gz AJDOZOOEICZOOE-UHFFFAOYSA-N -1 0 168.152 0.233 10 0 ACAERM O=C([O-])C[C@H]1OCCCC1=O 82405782 171171589 /nfs/dbraw/zinc/17/15/89/171171589.db2.gz JOHTVSFYQBKKKV-ZCFIWIBFSA-N -1 0 158.153 0.209 10 0 ACAERM O=C([O-])c1nccc2ocnc12 82404438 171171601 /nfs/dbraw/zinc/17/16/01/171171601.db2.gz LGGVQSIUNYIPNI-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM O=C([O-])C[C@H]1CCc2cncn21 82403132 171171602 /nfs/dbraw/zinc/17/16/02/171171602.db2.gz WLIXSKMQHPFGHC-ZCFIWIBFSA-N -1 0 166.180 0.845 10 0 ACAERM Nc1c(C(=O)[O-])noc1C1CC1 82402239 171171670 /nfs/dbraw/zinc/17/16/70/171171670.db2.gz CVPCDIOPASKWED-UHFFFAOYSA-N -1 0 168.152 0.832 10 0 ACAERM O=C([O-])C[C@@H]1CCc2cncn21 82403131 171171682 /nfs/dbraw/zinc/17/16/82/171171682.db2.gz WLIXSKMQHPFGHC-LURJTMIESA-N -1 0 166.180 0.845 10 0 ACAERM O=C([O-])C[C@H]1COCCC1=O 82405777 171171688 /nfs/dbraw/zinc/17/16/88/171171688.db2.gz CTHXNHMSBOLNOB-YFKPBYRVSA-N -1 0 158.153 0.067 10 0 ACAERM O=C([O-])C1(c2cncnc2)CC1 82404379 171171693 /nfs/dbraw/zinc/17/16/93/171171693.db2.gz LAAIRUCKUORICZ-UHFFFAOYSA-N -1 0 164.164 0.593 10 0 ACAERM O=C([O-])c1ncc2cccn2n1 82404726 171171701 /nfs/dbraw/zinc/17/17/01/171171701.db2.gz QYJHQLNNJGJDBG-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM O=C([O-])C[C@@H]1COCCC1=O 82405778 171171711 /nfs/dbraw/zinc/17/17/11/171171711.db2.gz CTHXNHMSBOLNOB-RXMQYKEDSA-N -1 0 158.153 0.067 10 0 ACAERM Nc1n[nH]c(C2CC2)c1C(=O)[O-] 82402717 171171750 /nfs/dbraw/zinc/17/17/50/171171750.db2.gz RQRRKLKSZMWZCO-UHFFFAOYSA-N -1 0 167.168 0.568 10 0 ACAERM O=C([O-])c1ncn2c1COCC2 82402227 171171754 /nfs/dbraw/zinc/17/17/54/171171754.db2.gz WIIFWTGAOKZUMC-UHFFFAOYSA-N -1 0 168.152 0.112 10 0 ACAERM O=C([O-])c1nccc2c1OCO2 82402775 171171763 /nfs/dbraw/zinc/17/17/63/171171763.db2.gz ORSXOWBJPPWGAJ-UHFFFAOYSA-N -1 0 167.120 0.509 10 0 ACAERM O=C([O-])C[C@@H]1OCCCC1=O 82405781 171171768 /nfs/dbraw/zinc/17/17/68/171171768.db2.gz JOHTVSFYQBKKKV-LURJTMIESA-N -1 0 158.153 0.209 10 0 ACAERM O=C([O-])C[C@@H]1CCc2c[nH]nc21 82403150 171171791 /nfs/dbraw/zinc/17/17/91/171171791.db2.gz JWPKTLJFCBYTJN-YFKPBYRVSA-N -1 0 166.180 0.914 10 0 ACAERM O=C([O-])c1nc2c([nH]1)COCC2 82402255 171171794 /nfs/dbraw/zinc/17/17/94/171171794.db2.gz PBPHJSYPTUSIMI-UHFFFAOYSA-N -1 0 168.152 0.181 10 0 ACAERM O=C([O-])C1(c2cocn2)CC1 82407525 171171804 /nfs/dbraw/zinc/17/18/04/171171804.db2.gz IPNPTKUZVFBEEI-UHFFFAOYSA-N -1 0 153.137 0.791 10 0 ACAERM O=C([O-])c1nc2c([nH]1)CCCN2 82402711 171171811 /nfs/dbraw/zinc/17/18/11/171171811.db2.gz JLJREKLPEPDZRC-UHFFFAOYSA-N -1 0 167.168 0.466 10 0 ACAERM O=C([O-])CC1(c2cn[nH]c2)CC1 82403156 171171818 /nfs/dbraw/zinc/17/18/18/171171818.db2.gz IVHGQVTWEQSREM-UHFFFAOYSA-N -1 0 166.180 0.916 10 0 ACAERM O=C([O-])c1ccc2c(n1)OCO2 82402774 171171819 /nfs/dbraw/zinc/17/18/19/171171819.db2.gz LGMDOAVYUXCANH-UHFFFAOYSA-N -1 0 167.120 0.509 10 0 ACAERM O=C([O-])c1nc2c([nH]1)CCO2 82407180 171171821 /nfs/dbraw/zinc/17/18/21/171171821.db2.gz VWAPKGJNPPYANA-UHFFFAOYSA-N -1 0 154.125 0.043 10 0 ACAERM O=C([O-])c1onc2ncncc12 82404142 171171832 /nfs/dbraw/zinc/17/18/32/171171832.db2.gz GEVVAEIINDLGFZ-UHFFFAOYSA-N -1 0 165.108 0.316 10 0 ACAERM O=C([O-])c1ccc2nnoc2c1 82404434 171171849 /nfs/dbraw/zinc/17/18/49/171171849.db2.gz DTYGEGLHQLAURF-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM O=C([O-])c1ncc2c(n1)OCC2 82403231 171171866 /nfs/dbraw/zinc/17/18/66/171171866.db2.gz AGCFAYAQTLYXTB-UHFFFAOYSA-N -1 0 166.136 0.110 10 0 ACAERM Cc1ccnc(CCC(=O)[O-])n1 82522700 171172101 /nfs/dbraw/zinc/17/21/01/171172101.db2.gz LQLHRVMDGNQJQH-UHFFFAOYSA-N -1 0 166.180 0.802 10 0 ACAERM O=C([O-])[C@@H]1SC[C@@H]2C[C@@H]21 82409207 171172113 /nfs/dbraw/zinc/17/21/13/171172113.db2.gz HMYRCMHDOLNVKQ-VAYJURFESA-N -1 0 144.195 0.823 10 0 ACAERM O=C([O-])c1ncn2c1CCC2 82407827 171172116 /nfs/dbraw/zinc/17/21/16/171172116.db2.gz OXALEBALWIIXFX-UHFFFAOYSA-N -1 0 152.153 0.528 10 0 ACAERM O=C([O-])c1[nH]nc2c1CCN2 82409255 171172339 /nfs/dbraw/zinc/17/23/39/171172339.db2.gz AZUKSHUELMHWTQ-UHFFFAOYSA-N -1 0 153.141 0.076 10 0 ACAERM O=C([O-])c1nc2c([nH]1)CCC2 82407858 171172379 /nfs/dbraw/zinc/17/23/79/171172379.db2.gz OXEFAOVUYYOTCR-UHFFFAOYSA-N -1 0 152.153 0.597 10 0 ACAERM O=C([O-])[C@@H]1SC[C@H]2C[C@H]21 82409206 171172446 /nfs/dbraw/zinc/17/24/46/171172446.db2.gz HMYRCMHDOLNVKQ-UOWFLXDJSA-N -1 0 144.195 0.823 10 0 ACAERM Nc1n[nH]c(-c2cc[nH]c2)c1C(=O)[O-] 82530547 171172854 /nfs/dbraw/zinc/17/28/54/171172854.db2.gz LJZLJZKEXNJRCP-UHFFFAOYSA-N -1 0 192.178 0.685 10 0 ACAERM C[C@@H]1CNC(=S)SC(=S)[N-]1 205347170 171175055 /nfs/dbraw/zinc/17/50/55/171175055.db2.gz QRPUVVYVKYCSEY-GSVOUGTGSA-N -1 0 192.334 0.871 10 0 ACAERM Nc1c(C(=O)[O-])nc2cc(F)ccn12 82694828 171175177 /nfs/dbraw/zinc/17/51/77/171175177.db2.gz ZIEYDGJCVZZRRY-UHFFFAOYSA-N -1 0 195.153 0.754 10 0 ACAERM O=C([O-])C1(c2c[nH]cn2)CC1 82841221 171175581 /nfs/dbraw/zinc/17/55/81/171175581.db2.gz FZCGNZFXVVEPED-UHFFFAOYSA-N -1 0 152.153 0.526 10 0 ACAERM O=C([O-])C1(c2ncc[nH]2)CC1 82841224 171175698 /nfs/dbraw/zinc/17/56/98/171175698.db2.gz XLQUKEKVDODHGJ-UHFFFAOYSA-N -1 0 152.153 0.526 10 0 ACAERM O=C([O-])c1n[nH]c2c1C(=O)CC2 82855776 171176243 /nfs/dbraw/zinc/17/62/43/171176243.db2.gz AAJJZYOYFAKEQE-UHFFFAOYSA-N -1 0 166.136 0.237 10 0 ACAERM O=C([O-])C1(c2ncco2)CC1 82841892 171176330 /nfs/dbraw/zinc/17/63/30/171176330.db2.gz XVRRDPWLPNJMBU-UHFFFAOYSA-N -1 0 153.137 0.791 10 0 ACAERM O=C([O-])Cc1cc2n(n1)CCCC2 82872373 171176434 /nfs/dbraw/zinc/17/64/34/171176434.db2.gz MLPMUDNDESIAHM-UHFFFAOYSA-N -1 0 180.207 0.847 10 0 ACAERM O=C([O-])c1ccc2c(n1)C(=O)NC2 82870083 171176464 /nfs/dbraw/zinc/17/64/64/171176464.db2.gz AJERUAYZGBWNDZ-UHFFFAOYSA-N -1 0 178.147 0.023 10 0 ACAERM O=C([O-])C1(c2cncnc2)CCC1 82870137 171176466 /nfs/dbraw/zinc/17/64/66/171176466.db2.gz PSWIHHSIGHBNPF-UHFFFAOYSA-N -1 0 178.191 0.983 10 0 ACAERM O=C([O-])Cc1cc(Cl)n[nH]1 82850244 171176594 /nfs/dbraw/zinc/17/65/94/171176594.db2.gz DDRQYCJIQSMWOF-UHFFFAOYSA-N -1 0 160.560 0.690 10 0 ACAERM O=C([O-])c1nccc2c1C(=O)NC2 82870082 171176598 /nfs/dbraw/zinc/17/65/98/171176598.db2.gz IWHHBRAIHBSKNM-UHFFFAOYSA-N -1 0 178.147 0.023 10 0 ACAERM O=C([O-])C1(c2ccncn2)CC1 82850818 171176753 /nfs/dbraw/zinc/17/67/53/171176753.db2.gz UXUOBRMDYRFZLU-UHFFFAOYSA-N -1 0 164.164 0.593 10 0 ACAERM O=C([O-])c1nc2ccccc2oc1=O 82888941 171177105 /nfs/dbraw/zinc/17/71/05/171177105.db2.gz PZQJCPMXCVOIKW-UHFFFAOYSA-N -1 0 191.142 0.886 10 0 ACAERM O=C([O-])c1ncn(-c2ccns2)n1 211370865 171178577 /nfs/dbraw/zinc/17/85/77/171178577.db2.gz XYFVVEYIMVEFNA-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])c1ncn(-c2ccoc2)n1 211369535 171178587 /nfs/dbraw/zinc/17/85/87/171178587.db2.gz LBMXSIHMCIRCDQ-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM O=C([O-])c1ncn(-c2ccco2)n1 211369138 171178651 /nfs/dbraw/zinc/17/86/51/171178651.db2.gz LZOMFUBXUHLKPC-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM O=C([O-])c1ncn(-c2cccnc2)n1 211373939 171178744 /nfs/dbraw/zinc/17/87/44/171178744.db2.gz WQNQLYBIPSFVCF-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1ncn(-c2ccsn2)n1 211370306 171178756 /nfs/dbraw/zinc/17/87/56/171178756.db2.gz XNBAMXDQOQHICM-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])c1ncn(-c2cscn2)n1 211374715 171178779 /nfs/dbraw/zinc/17/87/79/171178779.db2.gz FTLZDWDFKGUIKQ-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])c1ncn(-c2cncs2)n1 211374798 171179035 /nfs/dbraw/zinc/17/90/35/171179035.db2.gz GACOMJNQPQZZDY-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])c1ncn(-c2nccs2)n1 211374624 171179063 /nfs/dbraw/zinc/17/90/63/171179063.db2.gz GRDZBYHZAIIZFZ-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])c1ncn(-c2cnsc2)n1 211370394 171179229 /nfs/dbraw/zinc/17/92/29/171179229.db2.gz UHNPQUNXNWGFOB-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])n1c(=O)nc2n1CC=CS2 211949634 171179428 /nfs/dbraw/zinc/17/94/28/171179428.db2.gz WEUCGYDEHCPCGW-UHFFFAOYSA-N -1 0 199.191 0.190 10 0 ACAERM O=C([O-])[C@H]1[C@H]2CCS[C@H]21 83267915 171180126 /nfs/dbraw/zinc/18/01/26/171180126.db2.gz IFWSXTLVEDVCOM-MROZADKFSA-N -1 0 144.195 0.823 10 0 ACAERM O=C([O-])Cc1cc(=O)cc[nH]1 83268332 171180145 /nfs/dbraw/zinc/18/01/45/171180145.db2.gz VYRWTBMVDMNOED-UHFFFAOYSA-N -1 0 153.137 0.002 10 0 ACAERM O=C([O-])c1nnc(-c2cscn2)o1 83281624 171180257 /nfs/dbraw/zinc/18/02/57/171180257.db2.gz CSMDXNDYULTBMN-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM NC(=S)c1cccnc1C(=O)[O-] 83340678 171180800 /nfs/dbraw/zinc/18/08/00/171180800.db2.gz BKTVAYJNQVNTNQ-UHFFFAOYSA-N -1 0 182.204 0.414 10 0 ACAERM NC(=S)c1ncccc1C(=O)[O-] 83340679 171180979 /nfs/dbraw/zinc/18/09/79/171180979.db2.gz QJXYSTXWSWBJPV-UHFFFAOYSA-N -1 0 182.204 0.414 10 0 ACAERM NC(=S)c1cccc(C(=O)[O-])n1 83340681 171181120 /nfs/dbraw/zinc/18/11/20/171181120.db2.gz HJYVUHKVYIXLPY-UHFFFAOYSA-N -1 0 182.204 0.414 10 0 ACAERM NC1(c2nnc(/C=C/C(=O)[O-])o2)CC1 83342201 171181962 /nfs/dbraw/zinc/18/19/62/171181962.db2.gz JBDIGEWKJDPHQS-OWOJBTEDSA-N -1 0 195.178 0.115 10 0 ACAERM CC(C)N(C)C(=O)/C=C/C(=O)[O-] 22167461 171182222 /nfs/dbraw/zinc/18/22/22/171182222.db2.gz UETYZAXZFDPTAT-SNAWJCMRSA-N -1 0 171.196 0.494 10 0 ACAERM COc1ccccc1C[C@H](O)C(=O)[O-] 32009326 171183527 /nfs/dbraw/zinc/18/35/27/171183527.db2.gz HCYWZULWHCPCFY-QMMMGPOBSA-N -1 0 196.202 0.683 10 0 ACAERM O=C([O-])CCC(=O)N1CCCC1=O 27721860 171183539 /nfs/dbraw/zinc/18/35/39/171183539.db2.gz NTQYLADLFLEGII-UHFFFAOYSA-N -1 0 185.179 0.000 10 0 ACAERM COc1ccccc1C[C@@H](O)C(=O)[O-] 32009325 171183886 /nfs/dbraw/zinc/18/38/86/171183886.db2.gz HCYWZULWHCPCFY-MRVPVSSYSA-N -1 0 196.202 0.683 10 0 ACAERM CCCOC(=O)/C=C\C(=O)[O-] 33953257 171184123 /nfs/dbraw/zinc/18/41/23/171184123.db2.gz AYAUWVRAUCDBFR-ARJAWSKDSA-N -1 0 158.153 0.580 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[O-] 34083807 171184410 /nfs/dbraw/zinc/18/44/10/171184410.db2.gz CISWUHBXRKFIDA-BLDZNJJUSA-N -1 0 116.116 0.008 10 0 ACAERM CCOC(=O)C[C@@H](C)C(=O)[O-] 34266050 171184583 /nfs/dbraw/zinc/18/45/83/171184583.db2.gz NMEQTRDRCUBKRO-RXMQYKEDSA-N -1 0 160.169 0.660 10 0 ACAERM C/C=C/C(=O)N(C)C(C)(C)C(=O)[O-] 61150107 171184894 /nfs/dbraw/zinc/18/48/94/171184894.db2.gz KTYFZKHSKXZFJO-AATRIKPKSA-N -1 0 185.223 0.884 10 0 ACAERM C=CC(=O)N(C)C(C)(C)C(=O)[O-] 61151156 171185060 /nfs/dbraw/zinc/18/50/60/171185060.db2.gz DVFYGCBADHMVTH-UHFFFAOYSA-N -1 0 171.196 0.494 10 0 ACAERM CN(C)c1ncc(F)c(=O)[n-]1 238321546 171186555 /nfs/dbraw/zinc/18/65/55/171186555.db2.gz GRPIIGOZGQMORM-UHFFFAOYSA-N -1 0 157.148 0.387 10 0 ACAERM O=c1[n-]c(N2CCCC2)ncc1F 253575089 171187004 /nfs/dbraw/zinc/18/70/04/171187004.db2.gz UFDDFXIIYZRHLA-UHFFFAOYSA-N -1 0 183.186 0.922 10 0 ACAERM [S-]C1=[SH]CCN1 250511107 171187272 /nfs/dbraw/zinc/18/72/72/171187272.db2.gz BHBYZTSQANWEPD-UHFFFAOYSA-N -1 0 121.230 0.072 10 0 ACAERM O=C([O-])CC(=O)Nc1cccnc1 20205119 171188220 /nfs/dbraw/zinc/18/82/20/171188220.db2.gz RYGZYXMNALDTAQ-UHFFFAOYSA-N -1 0 180.163 0.495 10 0 ACAERM Cc1ccc2nc(=O)[nH]c(N)c2c1 90396920 171188222 /nfs/dbraw/zinc/18/82/22/171188222.db2.gz UZWGTGBYZQKTPU-UHFFFAOYSA-N -1 0 175.191 0.814 10 0 ACAERM O=c1[n-]c(SCCF)n[nH]1 306483512 171192017 /nfs/dbraw/zinc/19/20/17/171192017.db2.gz PUMHKYBJXWGCPM-UHFFFAOYSA-N -1 0 163.177 0.572 10 0 ACAERM O=C([O-])C[C@]12CCCC[C@@H]1C(=O)NC2 54965347 171195432 /nfs/dbraw/zinc/19/54/32/171195432.db2.gz HECYBKSXQLYLQA-XCBNKYQSSA-N -1 0 197.234 0.768 10 0 ACAERM O=C([O-])C[C@H]1N=C(C2CCC2)OC1=O 77296167 171195774 /nfs/dbraw/zinc/19/57/74/171195774.db2.gz RIAPKONTGCFAKI-ZCFIWIBFSA-N -1 0 197.190 0.585 10 0 ACAERM O=C([O-])C[C@]12CCCC[C@H]1C(=O)NC2 54965344 171195817 /nfs/dbraw/zinc/19/58/17/171195817.db2.gz HECYBKSXQLYLQA-XVKPBYJWSA-N -1 0 197.234 0.768 10 0 ACAERM O=C([O-])C[C@@]12CCCC[C@H]1C(=O)NC2 54965346 171195840 /nfs/dbraw/zinc/19/58/40/171195840.db2.gz HECYBKSXQLYLQA-OIBJUYFYSA-N -1 0 197.234 0.768 10 0 ACAERM O=C([O-])C[C@@]12CCCC[C@@H]1C(=O)NC2 54965349 171195851 /nfs/dbraw/zinc/19/58/51/171195851.db2.gz HECYBKSXQLYLQA-GMSGAONNSA-N -1 0 197.234 0.768 10 0 ACAERM O=C([O-])C[C@@H]1N=C(C2CCC2)OC1=O 77296168 171195869 /nfs/dbraw/zinc/19/58/69/171195869.db2.gz RIAPKONTGCFAKI-LURJTMIESA-N -1 0 197.190 0.585 10 0 ACAERM O=C([O-])[C@@]1(c2ccco2)CCNC1=O 77295629 171196013 /nfs/dbraw/zinc/19/60/13/171196013.db2.gz AUIYLVLZHGPXGT-SECBINFHSA-N -1 0 195.174 0.122 10 0 ACAERM CN(C)[C@@H](C(=O)[O-])c1cccn1C 77269570 171196100 /nfs/dbraw/zinc/19/61/00/171196100.db2.gz FGRGNYUNOOHEMO-MRVPVSSYSA-N -1 0 182.223 0.712 10 0 ACAERM O=C([O-])C[C@@H]1N=C(C2CC2)OC1=O 77270407 171196371 /nfs/dbraw/zinc/19/63/71/171196371.db2.gz VRGNDPNYPURYST-YFKPBYRVSA-N -1 0 183.163 0.195 10 0 ACAERM O=C([O-])C[C@H]1N=C(C2CC2)OC1=O 77270403 171196433 /nfs/dbraw/zinc/19/64/33/171196433.db2.gz VRGNDPNYPURYST-RXMQYKEDSA-N -1 0 183.163 0.195 10 0 ACAERM O=C([O-])[C@]1(c2ccco2)CCNC1=O 77295632 171196596 /nfs/dbraw/zinc/19/65/96/171196596.db2.gz AUIYLVLZHGPXGT-VIFPVBQESA-N -1 0 195.174 0.122 10 0 ACAERM O=c1c2ccccc2ncn1[O-] 405023 171196788 /nfs/dbraw/zinc/19/67/88/171196788.db2.gz SKAYLCIAMUNIHK-UHFFFAOYSA-N -1 0 162.148 0.634 10 0 ACAERM O=C([O-])C[S@](=O)c1ccncc1 59738561 171196972 /nfs/dbraw/zinc/19/69/72/171196972.db2.gz DOJYVEULZCDFAR-GFCCVEGCSA-N -1 0 185.204 0.274 10 0 ACAERM O=C([O-])C[S@@](=O)c1ccncc1 59738564 171197241 /nfs/dbraw/zinc/19/72/41/171197241.db2.gz DOJYVEULZCDFAR-LBPRGKRZSA-N -1 0 185.204 0.274 10 0 ACAERM [O-]c1ccc[n+]([O-])c1Cl 95933032 171198519 /nfs/dbraw/zinc/19/85/19/171198519.db2.gz PSPWJAVNGAIANG-UHFFFAOYSA-N -1 0 145.545 0.679 10 0 ACAERM Nc1c(C(=O)[O-])nn2cccnc12 98103087 171199249 /nfs/dbraw/zinc/19/92/49/171199249.db2.gz YKOZBDKOIZTBTP-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM O=[P@@]1([O-])CC[C@@H](CO)C1 66074826 171199599 /nfs/dbraw/zinc/19/95/99/171199599.db2.gz FQNIIZHISNZLER-YFKPBYRVSA-N -1 0 150.114 0.269 10 0 ACAERM O=[P@@]1([O-])CC[C@H](CO)C1 66074831 171200213 /nfs/dbraw/zinc/20/02/13/171200213.db2.gz FQNIIZHISNZLER-RXMQYKEDSA-N -1 0 150.114 0.269 10 0 ACAERM O=C([O-])C(=O)c1cccc(O)c1 13517671 171206677 /nfs/dbraw/zinc/20/66/77/171206677.db2.gz NBDYDHVCTKPDRI-UHFFFAOYSA-N -1 0 166.132 0.660 10 0 in-vitro ACAERM C[C@@H]1CN(C(=O)[O-])CCO1 149196812 344062958 /nfs/dbraw/zinc/06/29/58/344062958.db2.gz BWRWUYQQYDTLKE-RXMQYKEDSA-N -1 0 145.158 0.385 10 0 ACAERM O=C([O-])[C@@H](F)C[C@@H]1CCCO1 149195439 344062961 /nfs/dbraw/zinc/06/29/61/344062961.db2.gz HYKIYTAKPYRQIM-WDSKDSINSA-N -1 0 162.160 0.978 10 0 ACAERM O=C([O-])[C@H](F)C[C@@H]1CCCO1 149195721 344062969 /nfs/dbraw/zinc/06/29/69/344062969.db2.gz HYKIYTAKPYRQIM-NTSWFWBYSA-N -1 0 162.160 0.978 10 0 ACAERM CN(C)c1nc(C(=O)[O-])cs1 15442482 171213178 /nfs/dbraw/zinc/21/31/78/171213178.db2.gz MEBDTLJBXZNDHE-UHFFFAOYSA-N -1 0 172.209 0.907 10 0 ACAERM O=C([O-])c1ccccc1CCO 39411513 171078634 /nfs/dbraw/zinc/07/86/34/171078634.db2.gz RCCBOLYQHVOLTC-UHFFFAOYSA-N -1 0 166.176 0.920 10 0 ACAERM O=C([O-])[C@]1(F)CCCN1 39326145 171078706 /nfs/dbraw/zinc/07/87/06/171078706.db2.gz PNTVJAVLOCULJP-YFKPBYRVSA-N -1 0 133.122 0.120 10 0 ACAERM O=C([O-])C=C(F)F 39342836 171078801 /nfs/dbraw/zinc/07/88/01/171078801.db2.gz KJBJUTSBUKQIKR-UHFFFAOYSA-N -1 0 108.043 0.851 10 0 ACAERM O=C([O-])C(=O)N1C[C@H]2CCCC[C@@H]2C1 306854904 171213849 /nfs/dbraw/zinc/21/38/49/171213849.db2.gz VFSWOCBCMRYBIV-HTQZYQBOSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])C(=O)N1C[C@@H]2CCCC[C@H]2C1 306854906 171213852 /nfs/dbraw/zinc/21/38/52/171213852.db2.gz VFSWOCBCMRYBIV-YUMQZZPRSA-N -1 0 197.234 0.720 10 0 ACAERM O=Cc1cccc(O)c1C(=O)[O-] 15217459 171215587 /nfs/dbraw/zinc/21/55/87/171215587.db2.gz HBZPATAKQIDUTN-UHFFFAOYSA-N -1 0 166.132 0.903 10 0 ACAERM CC(=O)Nc1cc(N)ccc1C(=O)[O-] 13437670 171215600 /nfs/dbraw/zinc/21/56/00/171215600.db2.gz ZNMGQTMUABPBCR-UHFFFAOYSA-N -1 0 194.190 0.925 10 0 ACAERM CN(C)c1ncc(CC(=O)[O-])cn1 26471321 171215854 /nfs/dbraw/zinc/21/58/54/171215854.db2.gz VESCOFJUUZWHRG-UHFFFAOYSA-N -1 0 181.195 0.170 10 0 ACAERM O=C([O-])C(=O)c1cc(O)ccc1O 13341427 171216096 /nfs/dbraw/zinc/21/60/96/171216096.db2.gz SCNPHCTWQVVPOU-UHFFFAOYSA-N -1 0 182.131 0.365 10 0 ACAERM O=C([O-])Cc1cc(=O)[nH]c(=S)[nH]1 26423627 171216128 /nfs/dbraw/zinc/21/61/28/171216128.db2.gz UQJAPJKRQOVZPS-UHFFFAOYSA-N -1 0 186.192 0.060 10 0 ACAERM C[C@@H]1OC(=O)C=C1[O-] 100113695 171216167 /nfs/dbraw/zinc/21/61/67/171216167.db2.gz JGAAAWQBYJNOIW-VKHMYHEASA-N -1 0 114.100 0.374 10 0 ACAERM S=c1cnc2n[nH][n-]c-2c1 40541281 171218026 /nfs/dbraw/zinc/21/80/26/171218026.db2.gz ZMEGLMRPEDUKST-UHFFFAOYSA-N -1 0 152.182 0.642 10 0 ACAERM CN(C)c1ncc(/C=C\C(=O)[O-])cn1 45009682 171218430 /nfs/dbraw/zinc/21/84/30/171218430.db2.gz VZFHNNOWTJQTQD-ARJAWSKDSA-N -1 0 193.206 0.640 10 0 ACAERM CN(C)c1nc(N)nc(=S)[n-]1 196693945 171218956 /nfs/dbraw/zinc/21/89/56/171218956.db2.gz NQTJDPDSGFPLNV-UHFFFAOYSA-N -1 0 171.229 0.182 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@@H]2[C@@H]3C=CC[C@@H]32)O1 238654472 171219207 /nfs/dbraw/zinc/21/92/07/171219207.db2.gz NPDJDDMFRFFMGT-UCROKIRRSA-N -1 0 179.175 0.444 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@@H]2[C@H]3C=CC[C@@H]23)O1 255990482 171219687 /nfs/dbraw/zinc/21/96/87/171219687.db2.gz NPDJDDMFRFFMGT-WNJXEPBRSA-N -1 0 179.175 0.444 10 0 ACAERM O=C([O-])[C@@H]1[C@@H]2CCS[C@@H]21 250828847 171219928 /nfs/dbraw/zinc/21/99/28/171219928.db2.gz IFWSXTLVEDVCOM-LMVFSUKVSA-N -1 0 144.195 0.823 10 0 ACAERM O=C([O-])C(=O)c1cc[nH]c1 2244283 171220753 /nfs/dbraw/zinc/22/07/53/171220753.db2.gz BGFKIZNNZWWHAI-UHFFFAOYSA-N -1 0 139.110 0.282 10 0 ACAERM C[C@@H]1CCO[P@@](=O)([O-])O1 3817683 171220998 /nfs/dbraw/zinc/22/09/98/171220998.db2.gz CEGAYYSQZWLCPK-SCSAIBSYSA-N -1 0 152.086 0.912 10 0 ACAERM C[C@@H]1OC(C)(C)O[C@@H]1C(=O)[O-] 1762914 171221074 /nfs/dbraw/zinc/22/10/74/171221074.db2.gz HNLGBHQJNORDKW-WHFBIAKZSA-N -1 0 160.169 0.611 10 0 ACAERM O=C([O-])[C@]12CCCC[C@H]1O2 4831030 171221538 /nfs/dbraw/zinc/22/15/38/171221538.db2.gz WGDYTLFJZZPJNS-VDTYLAMSSA-N -1 0 142.154 0.783 10 0 ACAERM O=C([O-])[C@]1(c2ccccc2)CO1 6116546 171221756 /nfs/dbraw/zinc/22/17/56/171221756.db2.gz KJOJTPANXQIYQH-SECBINFHSA-N -1 0 164.160 0.997 10 0 ACAERM O=C([O-])[C@@]1(c2ccccc2)CO1 6116344 171221769 /nfs/dbraw/zinc/22/17/69/171221769.db2.gz KJOJTPANXQIYQH-VIFPVBQESA-N -1 0 164.160 0.997 10 0 ACAERM O=C([O-])[C@@]12CCCC[C@@H]1O2 4831031 171221977 /nfs/dbraw/zinc/22/19/77/171221977.db2.gz WGDYTLFJZZPJNS-CAHLUQPWSA-N -1 0 142.154 0.783 10 0 ACAERM C[S@@](=O)C=C([O-])c1cccnc1 6519895 171222015 /nfs/dbraw/zinc/22/20/15/171222015.db2.gz AYJZEYVVBOPHID-LBPRGKRZSA-N -1 0 183.232 0.643 10 0 ACAERM O=C1O[C@H](O)c2cc(O)ccc21 82703139 171222461 /nfs/dbraw/zinc/22/24/61/171222461.db2.gz KSUNYPQIWWHYLK-QMMMGPOBSA-N -1 0 166.132 0.554 10 0 ACAERM O=C([O-])C[C@@]1(F)C=CC(=O)O1 13524417 171222490 /nfs/dbraw/zinc/22/24/90/171222490.db2.gz JWTRAEIUKUKVDW-ZCFIWIBFSA-N -1 0 160.100 0.240 10 0 in-man ACAERM O=C([O-])C[C@]1(F)C=CC(=O)O1 13524413 171222582 /nfs/dbraw/zinc/22/25/82/171222582.db2.gz JWTRAEIUKUKVDW-LURJTMIESA-N -1 0 160.100 0.240 10 0 in-man ACAERM O=C1O[C@H](O)c2c(O)cc(O)cc21 82703142 171222639 /nfs/dbraw/zinc/22/26/39/171222639.db2.gz HNTPTUSYOBTYTA-QMMMGPOBSA-N -1 0 182.131 0.259 10 0 ACAERM O=C1O[C@@H](O)c2cc(O)ccc21 82703138 171222687 /nfs/dbraw/zinc/22/26/87/171222687.db2.gz KSUNYPQIWWHYLK-MRVPVSSYSA-N -1 0 166.132 0.554 10 0 ACAERM O=C1O[C@@H](O)c2c(O)cc(O)cc21 82703143 171222723 /nfs/dbraw/zinc/22/27/23/171222723.db2.gz HNTPTUSYOBTYTA-MRVPVSSYSA-N -1 0 182.131 0.259 10 0 ACAERM NC(=S)C1(C(=O)[O-])CCC1 83339698 171223025 /nfs/dbraw/zinc/22/30/25/171223025.db2.gz XMEXHXMBEFHACW-UHFFFAOYSA-N -1 0 159.210 0.527 10 0 ACAERM CC/C=C/[C@@H](O)CC(=O)[O-] 83310091 171223374 /nfs/dbraw/zinc/22/33/74/171223374.db2.gz ODZHRUACTWYAEF-FCJGRKLLSA-N -1 0 144.170 0.788 10 0 ACAERM O=C([O-])c1ccc2c(c1)C=NC2=O 85343537 171223508 /nfs/dbraw/zinc/22/35/08/171223508.db2.gz WCUQZSXDDZXWEA-UHFFFAOYSA-N -1 0 175.143 0.958 10 0 ACAERM O=C([O-])c1ncoc1-c1cncnc1 84261359 171223559 /nfs/dbraw/zinc/22/35/59/171223559.db2.gz HXWAQFHMJJGNGV-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM O=C([O-])CC1C(=O)N=C2C=CC=CN21 90694133 171224006 /nfs/dbraw/zinc/22/40/06/171224006.db2.gz ZKZYVBGZRKKAIW-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM O=C1[N-]S(=O)(=O)c2cccnc2N1 33865624 171225229 /nfs/dbraw/zinc/22/52/29/171225229.db2.gz REIOLZVTBJXGNA-UHFFFAOYSA-N -1 0 199.191 0.110 10 0 ACAERM S=c1nc(-c2cnccn2)[n-]o1 29322524 171225621 /nfs/dbraw/zinc/22/56/21/171225621.db2.gz RMIPQHUGPXYCNJ-UHFFFAOYSA-N -1 0 180.192 0.815 10 0 ACAERM O=[N+]([O-])N=c1[n-]ncs1 32151939 171225651 /nfs/dbraw/zinc/22/56/51/171225651.db2.gz CCPANCYSEDJEPB-UHFFFAOYSA-N -1 0 146.131 0.142 10 0 ACAERM O=Cc1ccc(CC(=O)[O-])o1 34566896 171225929 /nfs/dbraw/zinc/22/59/29/171225929.db2.gz WRGUNZZTGJDOEZ-UHFFFAOYSA-N -1 0 154.121 0.719 10 0 ACAERM C[C@@H]1C[N-]C(=S)S[C@@]1(C)O 33839883 171225978 /nfs/dbraw/zinc/22/59/78/171225978.db2.gz USILQBMQOVNCRS-INEUFUBQSA-N -1 0 177.294 0.952 10 0 ACAERM S=c1nc[n-]s1 34327566 171226019 /nfs/dbraw/zinc/22/60/19/171226019.db2.gz CZLFQZFHKUHTMS-UHFFFAOYSA-N -1 0 118.186 0.827 10 0 ACAERM CC1(C)OC(=O)N[C@@]1(C)C(=O)[O-] 201348642 171226035 /nfs/dbraw/zinc/22/60/35/171226035.db2.gz BKOFVIOQDMUGPU-ZETCQYMHSA-N -1 0 173.168 0.348 10 0 ACAERM CN(C)c1nc(=S)[nH]c(=S)[nH]1 34627557 171226083 /nfs/dbraw/zinc/22/60/83/171226083.db2.gz RTKOEICSBRVMIY-UHFFFAOYSA-N -1 0 188.281 0.889 10 0 ACAERM O=C([O-])CC12CCC(=O)N1C(=O)CC2 34082132 171226480 /nfs/dbraw/zinc/22/64/80/171226480.db2.gz XFVVDNMLIVKSLT-UHFFFAOYSA-N -1 0 197.190 0.143 10 0 ACAERM C[C@@H]1C[N-]C(=S)S[C@]1(C)O 33839885 171226485 /nfs/dbraw/zinc/22/64/85/171226485.db2.gz USILQBMQOVNCRS-XINAWCOVSA-N -1 0 177.294 0.952 10 0 ACAERM CC1(C)OC(=O)N[C@]1(C)C(=O)[O-] 201348607 171226517 /nfs/dbraw/zinc/22/65/17/171226517.db2.gz BKOFVIOQDMUGPU-SSDOTTSWSA-N -1 0 173.168 0.348 10 0 ACAERM C=C[C@H](C(=O)[O-])n1ccnc1 149539702 344067600 /nfs/dbraw/zinc/06/76/00/344067600.db2.gz CIRDJFWDCNKGDC-ZCFIWIBFSA-N -1 0 152.153 0.695 10 0 ACAERM O=C([O-])c1cccc(N2CCC2)n1 149533646 344067664 /nfs/dbraw/zinc/06/76/64/344067664.db2.gz YHQQOJZRERKMFE-UHFFFAOYSA-N -1 0 178.191 0.990 10 0 ACAERM C[C@H]1CC[C@@H](CC(=O)C(=O)[O-])O1 149675379 344069474 /nfs/dbraw/zinc/06/94/74/344069474.db2.gz YSULGSKLRWRLNR-WDSKDSINSA-N -1 0 172.180 0.598 10 0 ACAERM C[C@@H]1CC[C@H](c2nc(=O)o[n-]2)O1 149895021 344072859 /nfs/dbraw/zinc/07/28/59/344072859.db2.gz DOENLHMHZNVAKV-RFZPGFLSSA-N -1 0 170.168 0.603 10 0 ACAERM C[C@H]1CC[C@H](c2nc(=O)o[n-]2)O1 149895163 344073228 /nfs/dbraw/zinc/07/32/28/344073228.db2.gz DOENLHMHZNVAKV-CRCLSJGQSA-N -1 0 170.168 0.603 10 0 ACAERM CN(C)Nc1ccc(N)c(C(=O)[O-])c1 149949753 344073751 /nfs/dbraw/zinc/07/37/51/344073751.db2.gz CVSWLCVALZICMP-UHFFFAOYSA-N -1 0 195.222 0.856 10 0 ACAERM CN(C)Nc1cc(N)ccc1C(=O)[O-] 149951711 344074311 /nfs/dbraw/zinc/07/43/11/344074311.db2.gz YDQZBRVGNTZEIF-UHFFFAOYSA-N -1 0 195.222 0.856 10 0 ACAERM O=C([O-])[C@@H]1CSCCO1 156183753 344080935 /nfs/dbraw/zinc/08/09/35/344080935.db2.gz LVFCOUOEFJARRM-BYPYZUCNSA-N -1 0 148.183 0.203 10 0 ACAERM CC1=NN(c2cnccn2)C(=O)C1N 156565408 344091021 /nfs/dbraw/zinc/09/10/21/344091021.db2.gz XHZANYMYKGWBKV-UHFFFAOYSA-N -1 0 191.194 0.259 10 0 ACAERM CC1=NN(c2ncccn2)C(=O)C1N 156553591 344091064 /nfs/dbraw/zinc/09/10/64/344091064.db2.gz QYDHQZLKOYWATN-UHFFFAOYSA-N -1 0 191.194 0.259 10 0 ACAERM CC[C@@H](N)c1nc(C(=O)[O-])no1 156918312 344097867 /nfs/dbraw/zinc/09/78/67/344097867.db2.gz ZKUDLILQDBKMQM-GSVOUGTGSA-N -1 0 171.156 0.178 10 0 ACAERM Cc1cc2c(CC(=O)[O-])nccn2n1 157034077 344099539 /nfs/dbraw/zinc/09/95/39/344099539.db2.gz ZRXYNCSKJUUDAH-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM O=c1cc(-c2cnccn2)[n-][nH]1 157435713 344107227 /nfs/dbraw/zinc/10/72/27/344107227.db2.gz NLRKVOHTPVNJFJ-UHFFFAOYSA-N -1 0 162.152 0.572 10 0 ACAERM Cn1[n-]c([C@H]2CCOC2)cc1=O 157442709 344107232 /nfs/dbraw/zinc/10/72/32/344107232.db2.gz DYVYUNFFFXRDLQ-LURJTMIESA-N -1 0 168.196 0.630 10 0 ACAERM CCCc1c([O-])n(CC)c(=O)[nH]c1=O 157606218 344110425 /nfs/dbraw/zinc/11/04/25/344110425.db2.gz QLHNDPXFACKMST-LURJTMIESA-N -1 0 198.222 0.501 10 0 ACAERM COC1(c2nc(=O)o[n-]2)CCC1 158279659 344123344 /nfs/dbraw/zinc/12/33/44/344123344.db2.gz JKIJNLNLICXOMB-UHFFFAOYSA-N -1 0 170.168 0.389 10 0 ACAERM CCOC(C)(C)c1noc(=NN)[n-]1 158634897 344130309 /nfs/dbraw/zinc/13/03/09/344130309.db2.gz VRSQEZSVEWAVFD-UHFFFAOYSA-N -1 0 186.215 0.627 10 0 ACAERM CC[C@@H](OC)c1n[nH]c(=O)[n-]1 158912862 344135036 /nfs/dbraw/zinc/13/50/36/344135036.db2.gz DHUAJHUZEBSPSB-SCSAIBSYSA-N -1 0 157.173 0.196 10 0 ACAERM CNc1nnc([C@@H]2C[C@H]2C(=O)[O-])n1C 159047610 344137630 /nfs/dbraw/zinc/13/76/30/344137630.db2.gz YYNFAMHWTLQGSL-RFZPGFLSSA-N -1 0 196.210 0.045 10 0 ACAERM CC(C)(C)Cn1c([O-])cc(=O)[nH]c1=O 159055494 344138119 /nfs/dbraw/zinc/13/81/19/344138119.db2.gz XPCFMLDHUPGPNM-UHFFFAOYSA-N -1 0 198.222 0.501 10 0 ACAERM CC[C@@H](C)n1c([O-])c(C)c(=O)[nH]c1=O 159061680 344138130 /nfs/dbraw/zinc/13/81/30/344138130.db2.gz XSIDGMCUBPICME-RITPCOANSA-N -1 0 198.222 0.499 10 0 ACAERM CCCn1c([O-])c(CC)c(=O)[nH]c1=O 159065877 344138134 /nfs/dbraw/zinc/13/81/34/344138134.db2.gz PMTGSOGTGLDCQM-UHFFFAOYSA-N -1 0 198.222 0.215 10 0 ACAERM CC[C@H](C)n1c([O-])c(C)c(=O)[nH]c1=O 159061230 344138148 /nfs/dbraw/zinc/13/81/48/344138148.db2.gz TYJOZLYPBVYDSY-YFKPBYRVSA-N -1 0 198.222 0.522 10 0 ACAERM CCc1c([O-])n(C2CC2)c(=O)[nH]c1=O 159063448 344138158 /nfs/dbraw/zinc/13/81/58/344138158.db2.gz UTYHKKNUUDHSKJ-UHFFFAOYSA-N -1 0 196.206 0.140 10 0 ACAERM Cc1c([O-])n(CC2CC2)c(=O)[nH]c1=O 159069086 344138164 /nfs/dbraw/zinc/13/81/64/344138164.db2.gz CPCAVGHLSPNREZ-YFKPBYRVSA-N -1 0 196.206 0.111 10 0 ACAERM Cc1c([O-])n(C(C)C)c(=O)[nH]c1=O 159071625 344138201 /nfs/dbraw/zinc/13/82/01/344138201.db2.gz IHLLJQNVTUKGHX-YFKPBYRVSA-N -1 0 184.195 0.109 10 0 ACAERM Cc1c([O-])n(C(C)C)c(=O)[nH]c1=O 159070844 344138214 /nfs/dbraw/zinc/13/82/14/344138214.db2.gz MEMJIXQIZZEVND-UHFFFAOYSA-N -1 0 184.195 0.132 10 0 ACAERM Cc1c([O-])n(C(C)C)c(=O)[nH]c1=O 159071477 344138239 /nfs/dbraw/zinc/13/82/39/344138239.db2.gz IHLLJQNVTUKGHX-RXMQYKEDSA-N -1 0 184.195 0.109 10 0 ACAERM Cc1c([O-])n([C@@H]2C[C@H]2C)c(=O)[nH]c1=O 159077229 344138738 /nfs/dbraw/zinc/13/87/38/344138738.db2.gz VPBJOWQNPLSDPE-HSUXUTPPSA-N -1 0 196.206 0.109 10 0 ACAERM O=C([O-])c1nnc([C@H]2CCOC2)o1 159299258 344142105 /nfs/dbraw/zinc/14/21/05/344142105.db2.gz OIXUHTXWNMRJOI-BYPYZUCNSA-N -1 0 184.151 0.272 10 0 ACAERM Cc1nc(-c2[nH]cnc2C(=O)[O-])n[nH]1 160011278 344156428 /nfs/dbraw/zinc/15/64/28/344156428.db2.gz CRCHVEGYOCTXBK-UHFFFAOYSA-N -1 0 193.166 0.201 10 0 ACAERM C/C(=C\c1ccnn1C)C(=O)[O-] 160227306 344160255 /nfs/dbraw/zinc/16/02/55/344160255.db2.gz RKDABENIJFJOGN-AATRIKPKSA-N -1 0 166.180 0.908 10 0 ACAERM O=c1[n-]nc(-c2cncc(F)c2)o1 160173516 344159223 /nfs/dbraw/zinc/15/92/23/344159223.db2.gz OYZNYCPGFRTYRH-UHFFFAOYSA-N -1 0 181.126 0.564 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCCOCC1 160612685 344171421 /nfs/dbraw/zinc/17/14/21/344171421.db2.gz IPQLQIPWEHSILX-QMMMGPOBSA-N -1 0 174.196 0.657 10 0 ACAERM CO[C@]1(C(=O)[O-])CCCOCC1 160612578 344171573 /nfs/dbraw/zinc/17/15/73/344171573.db2.gz IPQLQIPWEHSILX-MRVPVSSYSA-N -1 0 174.196 0.657 10 0 ACAERM CO[C@]1(C(=O)[O-])CS[C@@H](C)C1 160615905 344171930 /nfs/dbraw/zinc/17/19/30/344171930.db2.gz VDZGWWXOIUAGNZ-FSPLSTOPSA-N -1 0 176.237 0.982 10 0 ACAERM COC(=O)c1n[nH]cc1[S-] 161124491 344185512 /nfs/dbraw/zinc/18/55/12/344185512.db2.gz HJUOMIKDEARFPD-UHFFFAOYSA-N -1 0 158.182 0.485 10 0 ACAERM O=C([O-])CO[C@H]1CCCCC[C@H]1O 160993576 344183065 /nfs/dbraw/zinc/18/30/65/344183065.db2.gz SFJXUCTUTCZUNT-SFYZADRCSA-N -1 0 188.223 0.781 10 0 ACAERM C[C@@H]1C[C@H](c2n[n-]c(=O)o2)CO1 161822366 344198931 /nfs/dbraw/zinc/19/89/31/344198931.db2.gz PHWSEFKPXZWVML-UHNVWZDZSA-N -1 0 170.168 0.255 10 0 ACAERM [O-]c1cnn(C[C@H]2CCCO2)c1 161865277 344200098 /nfs/dbraw/zinc/20/00/98/344200098.db2.gz WFOGXGZLOZJTQG-MRVPVSSYSA-N -1 0 168.196 0.768 10 0 ACAERM CCc1n[n-]c(=NN)nc1CC 163150082 344219955 /nfs/dbraw/zinc/21/99/55/344219955.db2.gz JWZQKQQOFVICBM-UHFFFAOYSA-N -1 0 167.216 0.282 10 0 ACAERM COC[C@@H](C)c1nc(=O)o[n-]1 163675400 344226881 /nfs/dbraw/zinc/22/68/81/344226881.db2.gz FNCLABXJFLXNCE-SCSAIBSYSA-N -1 0 158.157 0.113 10 0 ACAERM CO[C@H](C(=O)[O-])c1nccs1 163792587 344230195 /nfs/dbraw/zinc/23/01/95/344230195.db2.gz NRWGLTGSDNEAGI-BYPYZUCNSA-N -1 0 173.193 0.915 10 0 ACAERM CO[C@H](C(=O)[O-])c1cncs1 163792827 344230247 /nfs/dbraw/zinc/23/02/47/344230247.db2.gz RPYWLXZFXGBCLG-YFKPBYRVSA-N -1 0 173.193 0.915 10 0 ACAERM CNC(=O)[C@@H]1C[C@@H](C)C[C@H]1C(=O)[O-] 163494562 344224209 /nfs/dbraw/zinc/22/42/09/344224209.db2.gz QFIJIJLYIJMGBL-FSDSQADBSA-N -1 0 185.223 0.479 10 0 ACAERM CN(C)Nc1nc[n-]c(=O)c1Cl 164073760 344236347 /nfs/dbraw/zinc/23/63/47/344236347.db2.gz XMEGFASXVRMCSC-UHFFFAOYSA-N -1 0 188.618 0.312 10 0 ACAERM O=C([O-])c1ccnc(NO)c1F 164123356 344237292 /nfs/dbraw/zinc/23/72/92/344237292.db2.gz OGIMAXBPVMKGQH-UHFFFAOYSA-N -1 0 172.115 0.720 10 0 ACAERM C[C@H]1CCCN(C(=O)[N-]C#N)C1 164591371 344247199 /nfs/dbraw/zinc/24/71/99/344247199.db2.gz XCDVXRIBAQMDOR-ZETCQYMHSA-N -1 0 167.212 0.909 10 0 ACAERM C[C@H](Nc1ccncn1)[C@H](C)C(=O)[O-] 164899370 344254361 /nfs/dbraw/zinc/25/43/61/344254361.db2.gz NZCJDOIHPLFVGH-BQBZGAKWSA-N -1 0 195.222 0.998 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)Nc1ccncn1 164899129 344254436 /nfs/dbraw/zinc/25/44/36/344254436.db2.gz NZCJDOIHPLFVGH-NKWVEPMBSA-N -1 0 195.222 0.998 10 0 ACAERM O=c1cc(NCc2c[nH]cn2)nc[nH]1 165297296 344261382 /nfs/dbraw/zinc/26/13/82/344261382.db2.gz PUZBFECARUXPCX-UHFFFAOYSA-N -1 0 191.194 0.105 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])[C@H](C(=O)N(C)C)C1 165326169 344262227 /nfs/dbraw/zinc/26/22/27/344262227.db2.gz GWFVNEWBRICDBN-XLPZGREQSA-N -1 0 199.250 0.822 10 0 ACAERM O=C([O-])C(F)(F)OC1COC1 165323744 344262361 /nfs/dbraw/zinc/26/23/61/344262361.db2.gz IKWKHFUIQSCHBM-UHFFFAOYSA-N -1 0 168.095 0.079 10 0 ACAERM C[C@@H]([C@@H](C)C(=O)[O-])N1CCNC1=O 165702816 344267761 /nfs/dbraw/zinc/26/77/61/344267761.db2.gz LRGDXKFOQPQGCH-RITPCOANSA-N -1 0 186.211 0.121 10 0 ACAERM O=C([O-])c1coc(O[C@H]2CCOC2)n1 165830677 344270639 /nfs/dbraw/zinc/27/06/39/344270639.db2.gz SEFKVMPEXKPQOX-YFKPBYRVSA-N -1 0 199.162 0.541 10 0 ACAERM Cc1cnn(-c2nc(C(=O)[O-])co2)c1 165814876 344270666 /nfs/dbraw/zinc/27/06/66/344270666.db2.gz JUTBEGOKFWNGLU-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM CNc1nc(C(=O)[O-])co1 165838577 344271162 /nfs/dbraw/zinc/27/11/62/344271162.db2.gz NVAXGKPZIAGQBN-UHFFFAOYSA-N -1 0 142.114 0.415 10 0 ACAERM CCN(C)c1nc(C(=O)[O-])co1 165849737 344271163 /nfs/dbraw/zinc/27/11/63/344271163.db2.gz IEKHKURGNIWXEY-UHFFFAOYSA-N -1 0 170.168 0.829 10 0 ACAERM C[C@@](C(N)=O)(C(=O)[O-])[C@H]1C=CCCC1 165865494 344271607 /nfs/dbraw/zinc/27/16/07/344271607.db2.gz YAVVRPMRLSLXBC-OIBJUYFYSA-N -1 0 197.234 0.919 10 0 ACAERM Cc1noc(-c2[nH]cnc2C(=O)[O-])n1 166039441 344273834 /nfs/dbraw/zinc/27/38/34/344273834.db2.gz PCISCHOUSWAQDG-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM Cc1cnc(N)nc1C(=O)[O-] 166295599 344278514 /nfs/dbraw/zinc/27/85/14/344278514.db2.gz JPPHQMYUSPJLBC-UHFFFAOYSA-N -1 0 153.141 0.065 10 0 ACAERM C[C@@H]1CCN(C(N)=O)[C@@H](C(=O)[O-])C1 167353213 344303464 /nfs/dbraw/zinc/30/34/64/344303464.db2.gz VEMRTYUAHJRXSP-PHDIDXHHSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@@H]1CCN(C(N)=O)[C@H](C(=O)[O-])C1 167353026 344303545 /nfs/dbraw/zinc/30/35/45/344303545.db2.gz VEMRTYUAHJRXSP-RITPCOANSA-N -1 0 186.211 0.250 10 0 ACAERM O=CN1CCc2ccc(C(=O)[O-])cc21 166879567 344291841 /nfs/dbraw/zinc/29/18/41/344291841.db2.gz IBKNIYQARDEUAT-UHFFFAOYSA-N -1 0 191.186 0.904 10 0 ACAERM CC[C@@H]1CCN(C=O)[C@H](C(=O)[O-])C1 167628313 344309586 /nfs/dbraw/zinc/30/95/86/344309586.db2.gz LQNWDJLILOKSMB-SFYZADRCSA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)(CNc1ccncn1)C(=O)[O-] 167904664 344316542 /nfs/dbraw/zinc/31/65/42/344316542.db2.gz BQQWQUAVPGSWRP-UHFFFAOYSA-N -1 0 195.222 0.999 10 0 ACAERM O=S(=O)([O-])NCC1CCCCC1 169074966 344343909 /nfs/dbraw/zinc/34/39/09/344343909.db2.gz PQULSVVANDRAIG-UHFFFAOYSA-N -1 0 193.268 0.959 10 0 ACAERM S=c1[nH]nc(-c2ccncn2)[nH]1 169080118 344343941 /nfs/dbraw/zinc/34/39/41/344343941.db2.gz ICCPSKWORHCDID-UHFFFAOYSA-N -1 0 179.208 0.550 10 0 ACAERM C[C@@H]1SCC[C@@]1(O)C(=O)[O-] 169647802 344351264 /nfs/dbraw/zinc/35/12/64/344351264.db2.gz DTBYDSNWRLNHTR-NJGYIYPDSA-N -1 0 162.210 0.328 10 0 ACAERM CN1C(=O)c2cccn2C[C@H]1C(=O)[O-] 169676396 344351266 /nfs/dbraw/zinc/35/12/66/344351266.db2.gz DJVNLVUZCLJWGB-ZETCQYMHSA-N -1 0 194.190 0.027 10 0 ACAERM O=C([O-])CNc1ccn2nccc2n1 169226849 344348917 /nfs/dbraw/zinc/34/89/17/344348917.db2.gz TVNSZBLAOOBPDA-UHFFFAOYSA-N -1 0 192.178 0.226 10 0 ACAERM Cc1ncc(N(C)CC(=O)[O-])nc1C 169212464 344348921 /nfs/dbraw/zinc/34/89/21/344348921.db2.gz KRUZHNMKPGTAQF-UHFFFAOYSA-N -1 0 195.222 0.614 10 0 ACAERM CC(C)(C)c1cc(=O)c(O)n[n-]1 209346026 344377110 /nfs/dbraw/zinc/37/71/10/344377110.db2.gz HWQJVNNLWQDKLZ-UHFFFAOYSA-N -1 0 168.196 0.361 10 0 ACAERM O=C([O-])c1ccnn1-c1ncccn1 213446022 344381145 /nfs/dbraw/zinc/38/11/45/344381145.db2.gz KGBSENMSMKVDQQ-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])Cc1c2[nH]cccc-2[nH]c1=O 214085943 344381927 /nfs/dbraw/zinc/38/19/27/344381927.db2.gz FCKMIYQFILIPQH-YFKPBYRVSA-N -1 0 192.174 0.592 10 0 ACAERM C[C@@H]1CCC[C@@H](C)N1NCC(=O)[O-] 214968555 344384476 /nfs/dbraw/zinc/38/44/76/344384476.db2.gz FWTAPKZDFQQYPV-HTQZYQBOSA-N -1 0 186.255 0.839 10 0 ACAERM C[C@H]1CCC[C@H](C)N1NCC(=O)[O-] 214968510 344384491 /nfs/dbraw/zinc/38/44/91/344384491.db2.gz FWTAPKZDFQQYPV-YUMQZZPRSA-N -1 0 186.255 0.839 10 0 ACAERM C/C(=C/C(=O)[O-])Cn1nc(C)nc1C 215624366 344390817 /nfs/dbraw/zinc/39/08/17/344390817.db2.gz SJNZYFBBBBCMQQ-XQRVVYSFSA-N -1 0 195.222 0.926 10 0 ACAERM Cc1cc(C(=O)[O-])cc[n+]1[O-] 217871236 344407622 /nfs/dbraw/zinc/40/76/22/344407622.db2.gz FXRSBWQUWHWLFV-UHFFFAOYSA-N -1 0 153.137 0.327 10 0 ACAERM CCCOC(=O)NCCCC(=O)[O-] 218624529 344414497 /nfs/dbraw/zinc/41/44/97/344414497.db2.gz AEZUOVBSUSROKT-UHFFFAOYSA-N -1 0 189.211 0.987 10 0 ACAERM CC[C@H](C)N1CCOC[C@H]1C(=O)[O-] 218879819 344417912 /nfs/dbraw/zinc/41/79/12/344417912.db2.gz NXQSXPLSPIDLEI-YUMQZZPRSA-N -1 0 187.239 0.570 10 0 ACAERM Nc1ccc(C(=O)[O-])c(O)c1F 221266665 344441023 /nfs/dbraw/zinc/44/10/23/344441023.db2.gz USSWEKQUTQFURV-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM Cc1ccc(O)c2nc[nH]c(=O)c12 221819418 344446285 /nfs/dbraw/zinc/44/62/85/344446285.db2.gz SCQAZICNKQCKAO-UHFFFAOYSA-N -1 0 176.175 0.937 10 0 ACAERM C[C@H]1CO[C@H](C)CN1/C=C/C(=O)[O-] 227130587 344523461 /nfs/dbraw/zinc/52/34/61/344523461.db2.gz TZYZTNMKLRJESM-XMYQNILUSA-N -1 0 185.223 0.694 10 0 ACAERM Cc1nn(C)cc1N[C@@H](C)C(=O)[O-] 227473396 344531018 /nfs/dbraw/zinc/53/10/18/344531018.db2.gz GZFOMTJUYCWHAJ-LURJTMIESA-N -1 0 183.211 0.614 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCC[C@@H](O)C1 227830170 344548587 /nfs/dbraw/zinc/54/85/87/344548587.db2.gz IERXNUDAULEPJQ-HOMPQPGZSA-N -1 0 199.250 0.725 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N[C@@H]1C[C@@H]1C 229357224 344592288 /nfs/dbraw/zinc/59/22/88/344592288.db2.gz UQOHZTNCLUTKGV-HCWXCVPCSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@]1(n2nn[n-]c2=S)CCOC1 229481287 344597432 /nfs/dbraw/zinc/59/74/32/344597432.db2.gz XARGRHMWOZDWMB-ZCFIWIBFSA-N -1 0 186.240 0.097 10 0 ACAERM C[C@]1(n2nn[n-]c2=S)CCOC1 229481279 344597466 /nfs/dbraw/zinc/59/74/66/344597466.db2.gz XARGRHMWOZDWMB-LURJTMIESA-N -1 0 186.240 0.097 10 0 ACAERM Cc1cc(NC(N)=O)c(C(=O)[O-])[nH]1 229607493 344607001 /nfs/dbraw/zinc/60/70/01/344607001.db2.gz UENYESBQZFFHSB-UHFFFAOYSA-N -1 0 183.167 0.512 10 0 ACAERM S=c1[n-]nnn1[C@@H]1CCSC1 231360104 344651808 /nfs/dbraw/zinc/65/18/08/344651808.db2.gz NQAZEYXGSJDUPP-SCSAIBSYSA-N -1 0 188.281 0.640 10 0 ACAERM C[C@H]1C[C@H]1Nc1nccc(C(=O)[O-])n1 231947908 344667114 /nfs/dbraw/zinc/66/71/14/344667114.db2.gz NYRBHVGIRIBNIY-CAHLUQPWSA-N -1 0 193.206 0.995 10 0 ACAERM CC(C)[S@@](=O)/C=C/C(=O)[O-] 231989812 344668687 /nfs/dbraw/zinc/66/86/87/344668687.db2.gz RKEYXHZZKTXYLQ-FSIBCCDJSA-N -1 0 162.210 0.742 10 0 ACAERM Cn1ccc([C@@H]2CC[C@H]2C(=O)[O-])n1 231984473 344668702 /nfs/dbraw/zinc/66/87/02/344668702.db2.gz FPTKWVIECRWMHW-RNFRBKRXSA-N -1 0 180.207 0.998 10 0 ACAERM CC[S@@](=O)/C=C/C(=O)[O-] 231989501 344668717 /nfs/dbraw/zinc/66/87/17/344668717.db2.gz DNYCFOWGUPPYQX-CDAZIORVSA-N -1 0 148.183 0.353 10 0 ACAERM Nc1nc(CC2CCC2)[n-]c(=O)n1 232175961 344672831 /nfs/dbraw/zinc/67/28/31/344672831.db2.gz ODAXEGDHSIEXFI-UHFFFAOYSA-N -1 0 180.211 0.090 10 0 ACAERM CC(=O)[N-]C(=O)c1cccnc1F 232554624 344681922 /nfs/dbraw/zinc/68/19/22/344681922.db2.gz KUHOSAJDYKZGFV-UHFFFAOYSA-N -1 0 182.154 0.497 10 0 ACAERM COCc1nc(C(=O)[O-])c(N)s1 232306048 344675423 /nfs/dbraw/zinc/67/54/23/344675423.db2.gz VSEODNOIBDODPH-UHFFFAOYSA-N -1 0 188.208 0.570 10 0 ACAERM CC(C)C1CC(O)(C(=O)[O-])C1 232566922 344683346 /nfs/dbraw/zinc/68/33/46/344683346.db2.gz RGFWQTZXYWCYIA-UHFFFAOYSA-N -1 0 158.197 0.868 10 0 ACAERM CC1CC(N2CCOC[C@@H]2C(=O)[O-])C1 232818003 344692831 /nfs/dbraw/zinc/69/28/31/344692831.db2.gz KKCFQZQMSRRHJD-AMDVSUOASA-N -1 0 199.250 0.570 10 0 ACAERM CC1(C)C[C@@H]1c1nc(=O)o[n-]1 232867001 344695748 /nfs/dbraw/zinc/69/57/48/344695748.db2.gz WPTSPEVTNLNGBS-SCSAIBSYSA-N -1 0 154.169 0.876 10 0 ACAERM CC1(C)C[C@H]1N/C=C/C(=O)[O-] 232961768 344697431 /nfs/dbraw/zinc/69/74/31/344697431.db2.gz GNCIHEKPTKUNSP-FCJGRKLLSA-N -1 0 155.197 0.973 10 0 ACAERM CCC[C@@H]1C[C@H]1N1C(=O)[N-]C(=O)C1=O 233313018 344700839 /nfs/dbraw/zinc/70/08/39/344700839.db2.gz HQIVEHMGVCRIHV-PHDIDXHHSA-N -1 0 196.206 0.253 10 0 ACAERM CCC[C@H]1C[C@H]1N1C(=O)[N-]C(=O)C1=O 233445676 344702152 /nfs/dbraw/zinc/70/21/52/344702152.db2.gz HQIVEHMGVCRIHV-NTSWFWBYSA-N -1 0 196.206 0.253 10 0 ACAERM CCNC(=O)[C@H]1CC[C@H](C(=O)[O-])C1 233481400 344702155 /nfs/dbraw/zinc/70/21/55/344702155.db2.gz LADSURTXOVCPLC-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM CC[C@@](O)(C(C)C)S(=O)(=O)[O-] 233972263 344709059 /nfs/dbraw/zinc/70/90/59/344709059.db2.gz LTRJHTTZMPHCFY-LURJTMIESA-N -1 0 182.241 0.629 10 0 ACAERM CC[C@@]1(C(=O)[O-])COCCC1=O 233984909 344709546 /nfs/dbraw/zinc/70/95/46/344709546.db2.gz YKDJIHYOOLRPKT-MRVPVSSYSA-N -1 0 172.180 0.457 10 0 ACAERM CC[C@H]1C[C@H]1N/C=C/C(=O)[O-] 234053893 344711065 /nfs/dbraw/zinc/71/10/65/344711065.db2.gz HHMYAESSHUYEAM-HKFDCFJWSA-N -1 0 155.197 0.973 10 0 ACAERM CCONC=CC(=O)[O-] 233766808 344704431 /nfs/dbraw/zinc/70/44/31/344704431.db2.gz AWAWZLPYDWXCQE-ONEGZZNKSA-N -1 0 131.131 0.126 10 0 ACAERM CCn1cc(-c2noc(=O)[n-]2)cn1 234270544 344716510 /nfs/dbraw/zinc/71/65/10/344716510.db2.gz RKQRRKDHLXBCDN-UHFFFAOYSA-N -1 0 180.167 0.246 10 0 ACAERM Cc1ncnc(N(C)CC(=O)[O-])c1F 234282834 344717086 /nfs/dbraw/zinc/71/70/86/344717086.db2.gz IFFMZVLEXNWBQI-UHFFFAOYSA-N -1 0 199.185 0.445 10 0 ACAERM COC1CC2(C1)C[C@@H]2C(=O)[O-] 234678206 344725051 /nfs/dbraw/zinc/72/50/51/344725051.db2.gz DVTCKJFTIBIHAA-NAJVVJGSSA-N -1 0 156.181 0.886 10 0 ACAERM COC1CC2(C1)C[C@H]2C(=O)[O-] 234678833 344725668 /nfs/dbraw/zinc/72/56/68/344725668.db2.gz DVTCKJFTIBIHAA-PIJYJLRNSA-N -1 0 156.181 0.886 10 0 ACAERM CO[C@@H]1CCCC[C@@]1(O)C(=O)[O-] 234744208 344726207 /nfs/dbraw/zinc/72/62/07/344726207.db2.gz MBCHZSDZMKMNAK-SVRRBLITSA-N -1 0 174.196 0.391 10 0 ACAERM CO[C@]1(C(=O)[O-])CCS[C@H]1C 234799629 344728038 /nfs/dbraw/zinc/72/80/38/344728038.db2.gz ODXQQQPKIWGJEP-CAHLUQPWSA-N -1 0 176.237 0.982 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCS[C@@H]1C 234943033 344730721 /nfs/dbraw/zinc/73/07/21/344730721.db2.gz ODXQQQPKIWGJEP-VDTYLAMSSA-N -1 0 176.237 0.982 10 0 ACAERM Cc1cnn(C[C@H](C)C(=O)[O-])c(=O)c1 235168090 344734960 /nfs/dbraw/zinc/73/49/60/344734960.db2.gz BZRPRVPLYCQNSY-ZETCQYMHSA-N -1 0 196.206 0.272 10 0 ACAERM C[C@@H]1C[C@@H](N/C=C/C(=O)[O-])CCO1 235271248 344739375 /nfs/dbraw/zinc/73/93/75/344739375.db2.gz BZPZOYRUEQDXQP-KHMYBQILSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1CCCN(C=O)[C@@H]1C(=O)[O-] 235284836 344740368 /nfs/dbraw/zinc/74/03/68/344740368.db2.gz PZQMACXHMVETLX-RQJHMYQMSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1C[C@H](N/C=C/C(=O)[O-])CCO1 235298473 344741752 /nfs/dbraw/zinc/74/17/52/344741752.db2.gz BZPZOYRUEQDXQP-WGAMGKKUSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1C[C@@H]1CN/C=C/C(=O)[O-] 235322355 344743127 /nfs/dbraw/zinc/74/31/27/344743127.db2.gz MPBWNTOVTLRXKL-WUCZRCLBSA-N -1 0 155.197 0.830 10 0 ACAERM C[C@@H]1OCC[C@H]1N/C=C/C(=O)[O-] 235332728 344743731 /nfs/dbraw/zinc/74/37/31/344743731.db2.gz XVTMIPWDCSKIQN-QTLAMRMRSA-N -1 0 171.196 0.352 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CCN1C=O 235351963 344744992 /nfs/dbraw/zinc/74/49/92/344744992.db2.gz CUZVQBHRTOOMBQ-RNFRBKRXSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1CCn2nc(C(=O)[O-])nc2N1 235358437 344746082 /nfs/dbraw/zinc/74/60/82/344746082.db2.gz ODEGNFXCKWFWBJ-SCSAIBSYSA-N -1 0 182.183 0.180 10 0 ACAERM C[C@H]1CCNc2nc(C(=O)[O-])nn21 235570144 344756334 /nfs/dbraw/zinc/75/63/34/344756334.db2.gz CSUBPQUTMOYDJM-BYPYZUCNSA-N -1 0 182.183 0.353 10 0 ACAERM C[C@H]1C[C@H]1CN/C=C/C(=O)[O-] 235602493 344758714 /nfs/dbraw/zinc/75/87/14/344758714.db2.gz MPBWNTOVTLRXKL-VHJVCUAWSA-N -1 0 155.197 0.830 10 0 ACAERM C[C@H]1C[C@H](N/C=C/C(=O)[O-])CCO1 235600083 344758715 /nfs/dbraw/zinc/75/87/15/344758715.db2.gz BZPZOYRUEQDXQP-IOEWOSKSSA-N -1 0 185.223 0.742 10 0 ACAERM CC(=O)N1CC[C@@H](C(=O)[O-])C[C@@H]1C 235634459 344760489 /nfs/dbraw/zinc/76/04/89/344760489.db2.gz VMFATJGSTXDHIP-POYBYMJQSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H]1C[C@H]1N/C=C/C(=O)[O-] 235627425 344760688 /nfs/dbraw/zinc/76/06/88/344760688.db2.gz XQYRXWKUACJNLW-KFBNRENSSA-N -1 0 141.170 0.583 10 0 ACAERM C[C@H]1SCC[C@@]1(NC=O)C(=O)[O-] 235629299 344760816 /nfs/dbraw/zinc/76/08/16/344760816.db2.gz SINGYNOGVZEWLI-VDTYLAMSSA-N -1 0 189.236 0.081 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cncc(F)c1 235708528 344764126 /nfs/dbraw/zinc/76/41/26/344764126.db2.gz DYRZIPGAVYHJFB-MRVPVSSYSA-N -1 0 185.154 0.513 10 0 ACAERM Cc1nc(=O)[n-]n1-c1cccnn1 235792073 344766839 /nfs/dbraw/zinc/76/68/39/344766839.db2.gz IIOZMERFTIKGDT-UHFFFAOYSA-N -1 0 177.167 0.071 10 0 ACAERM Cc1ncnc(OCC(=O)[O-])c1F 235851394 344769321 /nfs/dbraw/zinc/76/93/21/344769321.db2.gz JXZJDFAKJSFZBD-UHFFFAOYSA-N -1 0 186.142 0.388 10 0 ACAERM Cc1cc(-c2n[n-]c(=O)o2)ccn1 235870750 344769322 /nfs/dbraw/zinc/76/93/22/344769322.db2.gz ZPYPTJQDSFYUFR-UHFFFAOYSA-N -1 0 177.163 0.733 10 0 ACAERM Cc1nccnc1-c1cc(=O)[nH][n-]1 235833849 344768564 /nfs/dbraw/zinc/76/85/64/344768564.db2.gz XIGQRXMEWQQCCL-UHFFFAOYSA-N -1 0 176.179 0.881 10 0 ACAERM Cn1cc(N=CCC(=O)[O-])cn1 236085411 344772982 /nfs/dbraw/zinc/77/29/82/344772982.db2.gz KDISLIMDAPGART-NSCUHMNNSA-N -1 0 167.168 0.430 10 0 ACAERM CC(=O)Nc1c(C)noc1C(=O)[O-] 57347472 190610784 /nfs/dbraw/zinc/61/07/84/190610784.db2.gz QTDKWBHIQUACNT-UHFFFAOYSA-N -1 0 184.151 0.640 10 0 ACAERM O=C([O-])/C=C/NN1CCCCC1 236444191 344786015 /nfs/dbraw/zinc/78/60/15/344786015.db2.gz VEHJNXGDIAKZSJ-SNAWJCMRSA-N -1 0 170.212 0.575 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCCC[C@H]1O 236523033 344787403 /nfs/dbraw/zinc/78/74/03/344787403.db2.gz FOWBZQUOBRPQOQ-LXBADBFVSA-N -1 0 185.223 0.478 10 0 ACAERM O=C([O-])c1ccc(CNO)s1 236533101 344787901 /nfs/dbraw/zinc/78/79/01/344787901.db2.gz ZOGXJEQOZQSLMN-UHFFFAOYSA-N -1 0 173.193 0.925 10 0 ACAERM O=S(=O)([O-])[C@@H](O)c1nccs1 236551104 344788923 /nfs/dbraw/zinc/78/89/23/344788923.db2.gz SSAMZYQMZDCAFA-SCSAIBSYSA-N -1 0 195.221 0.022 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCCC[C@@H]1O 236564385 344789174 /nfs/dbraw/zinc/78/91/74/344789174.db2.gz FOWBZQUOBRPQOQ-JBGJSGBSSA-N -1 0 185.223 0.478 10 0 ACAERM O=S(=O)([O-])[C@H](O)c1cccs1 236580551 344789875 /nfs/dbraw/zinc/78/98/75/344789875.db2.gz NYVOCXUBCQNKFE-YFKPBYRVSA-N -1 0 194.233 0.627 10 0 ACAERM N#CNC(=O)c1c([O-])cccc1F 236598107 344790470 /nfs/dbraw/zinc/79/04/70/344790470.db2.gz KXOUZEIXALXFIE-UHFFFAOYSA-N -1 0 180.138 0.742 10 0 ACAERM CC1(C)CCC(=O)N[C@H]1C(=O)[O-] 238193967 344795276 /nfs/dbraw/zinc/79/52/76/344795276.db2.gz QEGHMDKOTFVADC-LURJTMIESA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])/C=C/NC[C@H]1CCOC1 236443628 344786144 /nfs/dbraw/zinc/78/61/44/344786144.db2.gz VNBMNDZQQIPPAX-RCYFRSRISA-N -1 0 171.196 0.211 10 0 ACAERM CCn1ccn2nc(C(=O)[O-])cc12 238299911 344799540 /nfs/dbraw/zinc/79/95/40/344799540.db2.gz PBJPJKSKBTZPML-UHFFFAOYSA-N -1 0 179.179 0.854 10 0 ACAERM COc1ccc(C(=O)[O-])nc1F 238360868 344803229 /nfs/dbraw/zinc/80/32/29/344803229.db2.gz IGHPEKXKEAYBLD-UHFFFAOYSA-N -1 0 171.127 0.928 10 0 ACAERM COc1ccn2ncc(C(=O)[O-])c2n1 238369392 344803583 /nfs/dbraw/zinc/80/35/83/344803583.db2.gz VWEVMYPSYQLROA-UHFFFAOYSA-N -1 0 193.162 0.436 10 0 ACAERM COc1ccc(O)cc1[C@@H](O)C(=O)[O-] 238382956 344804220 /nfs/dbraw/zinc/80/42/20/344804220.db2.gz WVNHRSCNCXEJGU-MRVPVSSYSA-N -1 0 198.174 0.519 10 0 ACAERM COC[C@H]1CCC[C@@H](C(=O)[O-])O1 238383600 344804255 /nfs/dbraw/zinc/80/42/55/344804255.db2.gz UGEUPLPEQKCINQ-RQJHMYQMSA-N -1 0 174.196 0.655 10 0 ACAERM COc1cccc(O)c1[C@H](O)C(=O)[O-] 238382695 344804269 /nfs/dbraw/zinc/80/42/69/344804269.db2.gz HNPVAXKGANGPMG-QMMMGPOBSA-N -1 0 198.174 0.519 10 0 ACAERM COC1CCC2(CC1)OC(=O)C=C2[O-] 238381802 344804278 /nfs/dbraw/zinc/80/42/78/344804278.db2.gz BQEVIUWIOXKGOK-UHFFFAOYSA-N -1 0 198.218 0.830 10 0 ACAERM COC[C@H]1CCC[C@H](C(=O)[O-])O1 238383697 344804313 /nfs/dbraw/zinc/80/43/13/344804313.db2.gz UGEUPLPEQKCINQ-RNFRBKRXSA-N -1 0 174.196 0.655 10 0 ACAERM COc1cccc(O)c1[C@@H](O)C(=O)[O-] 238382349 344804319 /nfs/dbraw/zinc/80/43/19/344804319.db2.gz HNPVAXKGANGPMG-MRVPVSSYSA-N -1 0 198.174 0.519 10 0 ACAERM Cc1cc(N)ccc1[C@@H](O)C(=O)[O-] 238452866 344807581 /nfs/dbraw/zinc/80/75/81/344807581.db2.gz KHNHEGIBYGRWRP-MRVPVSSYSA-N -1 0 181.191 0.695 10 0 ACAERM Cc1cc(O)ccc1[C@H](O)C(=O)[O-] 238485575 344808852 /nfs/dbraw/zinc/80/88/52/344808852.db2.gz HIUNGTXQDDDSEN-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1nccc(CC(=O)[O-])c1N 238489493 344808891 /nfs/dbraw/zinc/80/88/91/344808891.db2.gz FMMQXJNBSAAIOF-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cn1ccnc1[C@H]1C[C@@H]1C(=O)[O-] 238522360 344810577 /nfs/dbraw/zinc/81/05/77/344810577.db2.gz XUNDSKBLIMZZQA-WDSKDSINSA-N -1 0 166.180 0.608 10 0 ACAERM Cn1ccnc1[C@H]1C[C@H]1C(=O)[O-] 238522380 344810606 /nfs/dbraw/zinc/81/06/06/344810606.db2.gz XUNDSKBLIMZZQA-NTSWFWBYSA-N -1 0 166.180 0.608 10 0 ACAERM Cn1ccnc1[C@@H]1C[C@@H]1C(=O)[O-] 238521657 344810612 /nfs/dbraw/zinc/81/06/12/344810612.db2.gz XUNDSKBLIMZZQA-RITPCOANSA-N -1 0 166.180 0.608 10 0 ACAERM Cc1nc(CC(=O)[O-])ccc1N 238520515 344810615 /nfs/dbraw/zinc/81/06/15/344810615.db2.gz RKANKLUPLMPPJK-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1nnsc1CCC(=O)[O-] 238525359 344811005 /nfs/dbraw/zinc/81/10/05/344811005.db2.gz JEIBSUWSHMDLCT-UHFFFAOYSA-N -1 0 172.209 0.864 10 0 ACAERM Cc1cc(C(=O)[O-])c(O)cc1N 238527373 344811011 /nfs/dbraw/zinc/81/10/11/344811011.db2.gz GPUHCTDEEHBJDC-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM Nc1ccc2c([O-])cc(=O)oc2c1 238608108 344815301 /nfs/dbraw/zinc/81/53/01/344815301.db2.gz OQRUTZXEIYJFOD-UHFFFAOYSA-N -1 0 177.159 0.761 10 0 ACAERM O=C([O-])c1cc(F)ncc1O 238649897 344817103 /nfs/dbraw/zinc/81/71/03/344817103.db2.gz XGANPCSUMZOXOW-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM O=C([O-])c1cc(O)cnc1F 238656799 344817523 /nfs/dbraw/zinc/81/75/23/344817523.db2.gz IZSHZBLHIGOXCP-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM O=C([O-])Cc1c(F)ccnc1F 238670372 344818064 /nfs/dbraw/zinc/81/80/64/344818064.db2.gz RIRFFUBYYARBQL-UHFFFAOYSA-N -1 0 173.118 0.987 10 0 ACAERM O=C([O-])c1ccc(=O)[nH]c1F 238672043 344818065 /nfs/dbraw/zinc/81/80/65/344818065.db2.gz BJUPBAIIOBVDFQ-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM O=C([O-])c1cnc(-c2cncnc2)o1 238671852 344818074 /nfs/dbraw/zinc/81/80/74/344818074.db2.gz QBCIIZXKJYUPCZ-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM O=C1COc2cc(C(=O)[O-])cnc2N1 238672241 344818107 /nfs/dbraw/zinc/81/81/07/344818107.db2.gz VCGDVLPYTFZHGH-UHFFFAOYSA-N -1 0 194.146 0.111 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc(F)cc1O 238682725 344818592 /nfs/dbraw/zinc/81/85/92/344818592.db2.gz RLQPRCXFVYZJGR-ZETCQYMHSA-N -1 0 186.138 0.649 10 0 ACAERM Nc1ccc(C(=O)[O-])c(C(=O)[O-])n1 238583000 344814387 /nfs/dbraw/zinc/81/43/87/344814387.db2.gz QJPBTLKFXPRZPU-UHFFFAOYSA-N -1 0 182.135 0.060 10 0 ACAERM O=C([O-])c1cc(CC2COC2)no1 238717378 344821620 /nfs/dbraw/zinc/82/16/20/344821620.db2.gz YRRHPVNJYAORBK-UHFFFAOYSA-N -1 0 183.163 0.562 10 0 ACAERM O=C([O-])[C@]1(F)COc2ncccc21 238683211 344818618 /nfs/dbraw/zinc/81/86/18/344818618.db2.gz KVPWQRLRXSPPDU-QMMMGPOBSA-N -1 0 183.138 0.723 10 0 ACAERM O=C([O-])[C@@H](O)c1c(O)cccc1F 238680161 344818647 /nfs/dbraw/zinc/81/86/47/344818647.db2.gz JARBFXJIIGYLMC-ZETCQYMHSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])Cc1cc(F)nc(F)c1 238685763 344819033 /nfs/dbraw/zinc/81/90/33/344819033.db2.gz LOQAAUUMNGZISK-UHFFFAOYSA-N -1 0 173.118 0.987 10 0 ACAERM O=C([O-])Cc1cc(F)c[nH]c1=O 238685554 344819035 /nfs/dbraw/zinc/81/90/35/344819035.db2.gz FTQIUPLCFRHAFJ-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM Nc1cc(F)cc(O)c1C(=O)[O-] 238684278 344819051 /nfs/dbraw/zinc/81/90/51/344819051.db2.gz NGMWGOWDJDJJAN-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM CCN1CCO[C@@H](C)[C@H]1C(=O)[O-] 250366323 344832856 /nfs/dbraw/zinc/83/28/56/344832856.db2.gz UWDLGYGAUVHWFM-BQBZGAKWSA-N -1 0 173.212 0.180 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 253248858 344932224 /nfs/dbraw/zinc/93/22/24/344932224.db2.gz UQOHZTNCLUTKGV-NGJCXOISSA-N -1 0 171.196 0.232 10 0 ACAERM CCOC(=O)CCN1CC(=O)C=N1 259822095 344951073 /nfs/dbraw/zinc/95/10/73/344951073.db2.gz NACRNOCMFWQBQL-UHFFFAOYSA-N -1 0 184.195 0.542 10 0 ACAERM NOCc1ncccc1C(=O)[O-] 300753434 344988900 /nfs/dbraw/zinc/98/89/00/344988900.db2.gz LFAUKEAENAPCBN-UHFFFAOYSA-N -1 0 168.152 0.170 10 0 ACAERM O=C([O-])c1cn(-c2cnns2)cn1 300762318 344992118 /nfs/dbraw/zinc/99/21/18/344992118.db2.gz WWIPXTCMHLNVJP-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM CCn1ccc(-n2nn[n-]c2=S)n1 300828850 345002952 /nfs/dbraw/zinc/00/29/52/345002952.db2.gz CAWIZBGSLCXTOP-UHFFFAOYSA-N -1 0 196.239 0.167 10 0 ACAERM CCn1cc([C@@H]2OC(=O)[N-]C2=O)cn1 300826737 345003016 /nfs/dbraw/zinc/00/30/16/345003016.db2.gz BXYFRJDODFLHOO-LURJTMIESA-N -1 0 195.178 0.211 10 0 ACAERM CCn1cc([C@H]2OC(=O)[N-]C2=O)cn1 300826740 345003027 /nfs/dbraw/zinc/00/30/27/345003027.db2.gz BXYFRJDODFLHOO-ZCFIWIBFSA-N -1 0 195.178 0.211 10 0 ACAERM CC(C)=CC(=O)[N-]C#N 300826410 345003054 /nfs/dbraw/zinc/00/30/54/345003054.db2.gz NTHGSQVYUUIAGG-UHFFFAOYSA-N -1 0 124.143 0.550 10 0 ACAERM O=C([O-])c1ccc2oc(CO)nc2n1 300851060 345005341 /nfs/dbraw/zinc/00/53/41/345005341.db2.gz HUAMBSFIBXTMDS-UHFFFAOYSA-N -1 0 194.146 0.413 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCOC[C@@H]1C 300990730 345022419 /nfs/dbraw/zinc/02/24/19/345022419.db2.gz JGOGBUGOXCNVPE-XPUUQOCRSA-N -1 0 174.196 0.513 10 0 ACAERM Cc1ccc([C@H]2OC(=O)[N-]C2=O)cn1 301041946 345033012 /nfs/dbraw/zinc/03/30/12/345033012.db2.gz WTEYEBRUAIZGAT-SSDOTTSWSA-N -1 0 192.174 0.698 10 0 ACAERM O=C1[N-]C(=O)[C@H](C2CCOCC2)O1 301043245 345033014 /nfs/dbraw/zinc/03/30/14/345033014.db2.gz XFEYGJSNXGGTLT-LURJTMIESA-N -1 0 185.179 0.048 10 0 ACAERM COC[C@@H]1N[C@H](C(=O)[O-])CCS1 306147860 345036293 /nfs/dbraw/zinc/03/62/93/345036293.db2.gz AAJVUAZGGQUCSF-NTSWFWBYSA-N -1 0 191.252 0.139 10 0 ACAERM COC[C@H]1N[C@@H](C(=O)[O-])CCS1 306147862 345036401 /nfs/dbraw/zinc/03/64/01/345036401.db2.gz AAJVUAZGGQUCSF-RITPCOANSA-N -1 0 191.252 0.139 10 0 ACAERM C[C@]1([C@H]2CCCO2)OC(=O)[N-]C1=O 306153238 345043839 /nfs/dbraw/zinc/04/38/39/345043839.db2.gz IXVOIIZSCNBUMN-SVGQVSJJSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@@]1([C@H]2CCCO2)OC(=O)[N-]C1=O 306153242 345043860 /nfs/dbraw/zinc/04/38/60/345043860.db2.gz IXVOIIZSCNBUMN-XRGYYRRGSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@@H]1C[C@@]2(CS1)OC(=O)[N-]C2=O 301017923 345027007 /nfs/dbraw/zinc/02/70/07/345027007.db2.gz MYEMCXSIMGVZAU-FBCQKBJTSA-N -1 0 187.220 0.517 10 0 ACAERM Cn1cccc1[C@H]([NH3+])P(=O)([O-])[O-] 306167134 345058374 /nfs/dbraw/zinc/05/83/74/345058374.db2.gz XCIWHVBADFDQDK-ZCFIWIBFSA-N -1 0 190.139 0.160 10 0 ACAERM Cn1ncc([C@@H]2CC[C@@H]2C(=O)[O-])n1 306169791 345061016 /nfs/dbraw/zinc/06/10/16/345061016.db2.gz QFWGXXSXJIJJDE-RITPCOANSA-N -1 0 181.195 0.393 10 0 ACAERM O=C([O-])Cc1ncnc2scnc12 306193615 345083571 /nfs/dbraw/zinc/08/35/71/345083571.db2.gz CSCTYQAWHKRWII-UHFFFAOYSA-N -1 0 195.203 0.713 10 0 ACAERM CO[C@@H]1COCC[C@@]12C[C@@H]2C(=O)[O-] 306316988 345195352 /nfs/dbraw/zinc/19/53/52/345195352.db2.gz SDICYHLMHGKPTC-BHNWBGBOSA-N -1 0 186.207 0.513 10 0 ACAERM O=C([O-])C(=O)C(=O)Nc1ccsc1 306328829 345206204 /nfs/dbraw/zinc/20/62/04/345206204.db2.gz NTOAEBMBDDPAKQ-UHFFFAOYSA-N -1 0 199.187 0.340 10 0 ACAERM O=C([O-])COc1cncc(F)c1 306349478 345223101 /nfs/dbraw/zinc/22/31/01/345223101.db2.gz UIAPEZAWFBNVNW-UHFFFAOYSA-N -1 0 171.127 0.684 10 0 ACAERM O=C([O-])c1cncc2n[nH]cc12 306430763 345289655 /nfs/dbraw/zinc/28/96/55/345289655.db2.gz GJNZFKKCYHBOSI-UHFFFAOYSA-N -1 0 163.136 0.608 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CCC[C@@H]2C[C@@H]21 306425185 345282447 /nfs/dbraw/zinc/28/24/47/345282447.db2.gz NCFLEJYIGXSEER-OOJXKGFFSA-N -1 0 170.208 0.868 10 0 ACAERM C[C@H]1CC[C@@](CO)(C(=O)[O-])C1 306467094 345328058 /nfs/dbraw/zinc/32/80/58/345328058.db2.gz QBABFRHBPDSJBU-POYBYMJQSA-N -1 0 158.197 0.870 10 0 ACAERM C[C@@H]1CC[C@](CO)(C(=O)[O-])C1 306467095 345328072 /nfs/dbraw/zinc/32/80/72/345328072.db2.gz QBABFRHBPDSJBU-SVRRBLITSA-N -1 0 158.197 0.870 10 0 ACAERM C[C@@H]1CC[C@@](CO)(C(=O)[O-])C1 306467093 345328103 /nfs/dbraw/zinc/32/81/03/345328103.db2.gz QBABFRHBPDSJBU-HTRCEHHLSA-N -1 0 158.197 0.870 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@]2(CCOC2)O1 306478092 345344379 /nfs/dbraw/zinc/34/43/79/345344379.db2.gz LAWDEFXDGSCAPT-CBAPKCEASA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@]2(CCOC2)O1 306478090 345344389 /nfs/dbraw/zinc/34/43/89/345344389.db2.gz LAWDEFXDGSCAPT-APPZFPTMSA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@]2(CCOC2)O1 306478094 345344420 /nfs/dbraw/zinc/34/44/20/345344420.db2.gz LAWDEFXDGSCAPT-IONNQARKSA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])[C@H]1CCC[C@]2(CCOC2)O1 306478096 345344425 /nfs/dbraw/zinc/34/44/25/345344425.db2.gz LAWDEFXDGSCAPT-VXNVDRBHSA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])c1cnc(N2CC=CC2)cn1 306561626 345437749 /nfs/dbraw/zinc/43/77/49/345437749.db2.gz TVQDYEYGTUBDFG-UHFFFAOYSA-N -1 0 191.190 0.551 10 0 ACAERM COCSc1n[nH]c(=O)[n-]1 306571958 345449105 /nfs/dbraw/zinc/44/91/05/345449105.db2.gz OPLBOSQGAHEVAW-UHFFFAOYSA-N -1 0 161.186 0.206 10 0 ACAERM C[C@@H]1CSC[C@H]1N/C=C/C(=O)[O-] 306563499 345439624 /nfs/dbraw/zinc/43/96/24/345439624.db2.gz DETVEAWTGNRWKB-WUCZRCLBSA-N -1 0 187.264 0.926 10 0 ACAERM COc1ccc(CC(=O)[O-])nc1F 306575242 345452510 /nfs/dbraw/zinc/45/25/10/345452510.db2.gz JDIXZCAPGCTHHD-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)N(C)O 306576560 345453445 /nfs/dbraw/zinc/45/34/45/345453445.db2.gz KLSZLEWNWAZPQW-WHFBIAKZSA-N -1 0 147.174 0.417 10 0 ACAERM Cc1noc([N-][C@H](C)c2ncon2)n1 306583794 345461123 /nfs/dbraw/zinc/46/11/23/345461123.db2.gz PVTRLNCUSBJERI-SCSAIBSYSA-N -1 0 195.182 0.934 10 0 ACAERM CC1(C)OCC[C@@]1(O)C(=O)[O-] 306638437 345506511 /nfs/dbraw/zinc/50/65/11/345506511.db2.gz CATKXOPRVWNVMN-SSDOTTSWSA-N -1 0 160.169 0.001 10 0 ACAERM CC1(C)C[C@](O)([C@@H](F)C(=O)[O-])CO1 306663716 345527806 /nfs/dbraw/zinc/52/78/06/345527806.db2.gz WDENOTAYLIUGQJ-YLWLKBPMSA-N -1 0 192.186 0.339 10 0 ACAERM O=C([O-])[C@@]1(CO)CCC=CO1 306735164 345582584 /nfs/dbraw/zinc/58/25/84/345582584.db2.gz VUFHDZJKVVYKFN-ZETCQYMHSA-N -1 0 158.153 0.126 10 0 ACAERM Cc1cnc([C@@H]2OC(=O)[N-]C2=O)s1 306728064 345577719 /nfs/dbraw/zinc/57/77/19/345577719.db2.gz JSUWTQVYHIZTNE-SCSAIBSYSA-N -1 0 198.203 0.759 10 0 ACAERM CCn1ccnc1-c1noc(=O)[n-]1 306757016 345594143 /nfs/dbraw/zinc/59/41/43/345594143.db2.gz SDTNWJZYEWAXBA-UHFFFAOYSA-N -1 0 180.167 0.246 10 0 ACAERM CC[S@@](=O)N1CCC[C@@H]1C(=O)[O-] 306812168 345630986 /nfs/dbraw/zinc/63/09/86/345630986.db2.gz YLLCQXPJJBNOLB-SREIQFSDSA-N -1 0 191.252 0.219 10 0 ACAERM O=C(c1ccncc1[O-])N1CCC1 306785435 345613365 /nfs/dbraw/zinc/61/33/65/345613365.db2.gz JJDYXXAOXNUAQS-UHFFFAOYSA-N -1 0 178.191 0.633 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CCN1[S@@](C)=O 306785532 345613367 /nfs/dbraw/zinc/61/33/67/345613367.db2.gz UBICOLKJFUJNLF-IJESPZCISA-N -1 0 191.252 0.075 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)N1CCOC1 306787118 345614107 /nfs/dbraw/zinc/61/41/07/345614107.db2.gz QABJKPUPKUGKLG-SREVYHEPSA-N -1 0 199.206 0.224 10 0 ACAERM Nc1c(CC(=O)[O-])ccnc1F 306815661 345632345 /nfs/dbraw/zinc/63/23/45/345632345.db2.gz BPAFBNAVLCLSCP-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM C[C@@]1(c2nc(N)nc(=O)[n-]2)C[C@H]1F 306814759 345632352 /nfs/dbraw/zinc/63/23/52/345632352.db2.gz AZYPGKKPCSNAHE-WVBDSBKLSA-N -1 0 184.174 0.159 10 0 ACAERM COc1cc(-c2nc(=O)o[n-]2)sn1 306891954 345688342 /nfs/dbraw/zinc/68/83/42/345688342.db2.gz IDFAHDBJLQZONC-UHFFFAOYSA-N -1 0 199.191 0.495 10 0 ACAERM CN(O)[C@H]1CC[C@H]1C(=O)[O-] 306898490 345690419 /nfs/dbraw/zinc/69/04/19/345690419.db2.gz XJOBTDFUHHXQSI-UHNVWZDZSA-N -1 0 145.158 0.171 10 0 ACAERM Nc1cc(CC(=O)[O-])cnc1F 306913748 345695933 /nfs/dbraw/zinc/69/59/33/345695933.db2.gz PWWROPCYHUBYAS-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM C/C(=C/c1cnccn1)C(=O)[O-] 306913292 345695982 /nfs/dbraw/zinc/69/59/82/345695982.db2.gz OUKMVFMTIGPHTA-XQRVVYSFSA-N -1 0 164.164 0.965 10 0 ACAERM O=C([O-])[C@@H](F)C1COCCOC1 306950661 345714927 /nfs/dbraw/zinc/71/49/27/345714927.db2.gz ZTBPVVZFLOXHPZ-LURJTMIESA-N -1 0 178.159 0.072 10 0 ACAERM O=C([O-])c1csc(-n2cncn2)n1 306972214 345726751 /nfs/dbraw/zinc/72/67/51/345726751.db2.gz TYQAMABMRDUOPE-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM CC(C)(F)c1nnc(C(=O)[O-])o1 307003226 345745364 /nfs/dbraw/zinc/74/53/64/345745364.db2.gz CKVLVRSPENJFNU-UHFFFAOYSA-N -1 0 174.131 0.972 10 0 ACAERM O=C([N-][C@@H]1C[C@H]1CO)C(F)(F)F 306994260 345740000 /nfs/dbraw/zinc/74/00/00/345740000.db2.gz NBWRIYNFKUYCMS-IUYQGCFVSA-N -1 0 183.129 0.046 10 0 ACAERM Cc1cc(CC(=O)[O-])cnc1N 307035901 345768996 /nfs/dbraw/zinc/76/89/96/345768996.db2.gz XQTAQQLDQBJVKP-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM C[C@H](CC(=O)[O-])N(C)O 307043473 345774117 /nfs/dbraw/zinc/77/41/17/345774117.db2.gz DORBFBZQBLLQTP-SCSAIBSYSA-N -1 0 133.147 0.171 10 0 ACAERM Cc1ccc(C)n1[C@@H]1CO[N-]C1=O 307042644 345774120 /nfs/dbraw/zinc/77/41/20/345774120.db2.gz SFHFNOGAVBTBRQ-MRVPVSSYSA-N -1 0 180.207 0.707 10 0 ACAERM CCC1(N2C(=O)[N-]C(=O)C2=O)CC1 307054861 345781755 /nfs/dbraw/zinc/78/17/55/345781755.db2.gz XXFKBUJVSHTOSX-UHFFFAOYSA-N -1 0 182.179 0.007 10 0 ACAERM O=C([O-])c1cc(NO)nc(Cl)n1 307077317 345796629 /nfs/dbraw/zinc/79/66/29/345796629.db2.gz PGAIYQOOFHJIEH-UHFFFAOYSA-N -1 0 189.558 0.629 10 0 ACAERM CC/C=C/[C@@H](O)C(=O)[O-] 307139816 345833986 /nfs/dbraw/zinc/83/39/86/345833986.db2.gz ARLVNBXVQLGNMI-QLSVQJPWSA-N -1 0 130.143 0.398 10 0 ACAERM CC[C@H]1C[C@@H]1c1n[nH]c(=O)o1 307151178 345843417 /nfs/dbraw/zinc/84/34/17/345843417.db2.gz VIMPZBGYFOBZQA-WHFBIAKZSA-N -1 0 154.169 0.876 10 0 ACAERM CCOCc1c(C(=O)[O-])cnn1C 124297740 204020692 /nfs/dbraw/zinc/02/06/92/204020692.db2.gz CUNPCHXPSJLNDM-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@]2(CCOC2)O1 307180380 345869923 /nfs/dbraw/zinc/86/99/23/345869923.db2.gz OEHRNMNROLFJSB-XPUUQOCRSA-N -1 0 172.180 0.409 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CN(C(N)=O)C1 307232412 345909909 /nfs/dbraw/zinc/90/99/09/345909909.db2.gz OWSZCYNRITYJIK-PHDIDXHHSA-N -1 0 186.211 0.108 10 0 ACAERM O=C([O-])/C=C/N1CCC2(C1)OCCO2 307237721 345913556 /nfs/dbraw/zinc/91/35/56/345913556.db2.gz FGRXXTVMQNAXEM-HNQUOIGGSA-N -1 0 199.206 0.034 10 0 ACAERM C[C@@H]1C[C@](NC=O)(C(=O)[O-])[C@@H]1C 307305321 345958944 /nfs/dbraw/zinc/95/89/44/345958944.db2.gz XCZZQGVKDYAKHH-ATRFCDNQSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@H]1[C@H](C)C[C@@]1(NC=O)C(=O)[O-] 307305322 345958950 /nfs/dbraw/zinc/95/89/50/345958950.db2.gz XCZZQGVKDYAKHH-CHKWXVPMSA-N -1 0 171.196 0.232 10 0 ACAERM O=S(=O)([N-]c1cnoc1)C1CC1 307312278 345963791 /nfs/dbraw/zinc/96/37/91/345963791.db2.gz GMSHPDLRWVNXCS-UHFFFAOYSA-N -1 0 188.208 0.579 10 0 ACAERM Cn1cc(/C=C/C=C/C(=O)[O-])nn1 307310770 345963070 /nfs/dbraw/zinc/96/30/70/345963070.db2.gz FPNIFOANPGTJEI-ZUVMSYQZSA-N -1 0 179.179 0.469 10 0 ACAERM C[C@@H]1C[C@H]1[C@]1(C)OC(=O)[N-]C1=O 307432821 346036873 /nfs/dbraw/zinc/03/68/73/346036873.db2.gz JKVVUADZIKXGEP-LRMHIPNDSA-N -1 0 169.180 0.668 10 0 ACAERM C[C@@H]1C(=O)N(CC(=O)[O-])C[C@@H]1C 307455856 346051174 /nfs/dbraw/zinc/05/11/74/346051174.db2.gz DACGQIYCBSLNOD-WDSKDSINSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H]1C(=O)N(CC(=O)[O-])[C@H](C)[C@H]1C 307481668 346066892 /nfs/dbraw/zinc/06/68/92/346066892.db2.gz YJMCUOAGHIHSKH-LYFYHCNISA-N -1 0 185.223 0.574 10 0 ACAERM CCN(O)[C@@H]1CC[C@@H]1C(=O)[O-] 307487536 346069653 /nfs/dbraw/zinc/06/96/53/346069653.db2.gz CSFDIYYEOIUZQJ-NTSWFWBYSA-N -1 0 159.185 0.561 10 0 ACAERM CCN(O)[C@H]1CC[C@@H]1C(=O)[O-] 307488119 346070057 /nfs/dbraw/zinc/07/00/57/346070057.db2.gz CSFDIYYEOIUZQJ-WDSKDSINSA-N -1 0 159.185 0.561 10 0 ACAERM Cc1nnc([C@H]2CC[C@@H]2C(=O)[O-])[nH]1 307503074 346078307 /nfs/dbraw/zinc/07/83/07/346078307.db2.gz OPTXZUPQWRYBNM-WDSKDSINSA-N -1 0 181.195 0.691 10 0 ACAERM O=c1cc(N2CCCCN2)nc[nH]1 307514277 346084553 /nfs/dbraw/zinc/08/45/53/346084553.db2.gz GIAWUAAMBDMJJH-UHFFFAOYSA-N -1 0 180.211 0.287 10 0 ACAERM N#CNC(=O)c1cccc(N)c1F 307515192 346085206 /nfs/dbraw/zinc/08/52/06/346085206.db2.gz DVWOMDIYWBYHKR-UHFFFAOYSA-N -1 0 179.154 0.619 10 0 ACAERM C[C@H](CO)C1(C(=O)[O-])CC1 307529949 346094226 /nfs/dbraw/zinc/09/42/26/346094226.db2.gz LVVSLYFSLUBCAE-RXMQYKEDSA-N -1 0 144.170 0.480 10 0 ACAERM CC(=O)N1CCC[C@@H](C(=O)[O-])[C@@H]1C 307597560 346137488 /nfs/dbraw/zinc/13/74/88/346137488.db2.gz NSQULWINELRYGT-POYBYMJQSA-N -1 0 185.223 0.718 10 0 ACAERM CN(C)c1ncc(C(=O)[O-])s1 54909816 207352937 /nfs/dbraw/zinc/35/29/37/207352937.db2.gz ZZOFKRCGNGOPKB-UHFFFAOYSA-N -1 0 172.209 0.907 10 0 ACAERM C[C@H]1CC[C@@H](c2n[nH]c(=O)[n-]2)O1 307643466 346164641 /nfs/dbraw/zinc/16/46/41/346164641.db2.gz LXHZTTDJFNDMMM-WHFBIAKZSA-N -1 0 169.184 0.338 10 0 ACAERM C[C@H]1CC[C@H](c2n[nH]c(=O)[n-]2)O1 307643463 346164643 /nfs/dbraw/zinc/16/46/43/346164643.db2.gz LXHZTTDJFNDMMM-CRCLSJGQSA-N -1 0 169.184 0.338 10 0 ACAERM O=C([O-])C(=O)N1C[C@@H]2CCC[C@@H]21 307643475 346164861 /nfs/dbraw/zinc/16/48/61/346164861.db2.gz LXXOCTNKBGRRJB-WDSKDSINSA-N -1 0 169.180 0.082 10 0 ACAERM CCCC[C@@H](O)C(=O)CCC(=O)[O-] 308124367 346257899 /nfs/dbraw/zinc/25/78/99/346257899.db2.gz WDCOFYFWBIAKKE-SSDOTTSWSA-N -1 0 188.223 0.971 10 0 ACAERM CCOC(=O)c1cnc(C(=O)[O-])nc1 382744829 346535913 /nfs/dbraw/zinc/53/59/13/346535913.db2.gz YFZUBYHFNAYISG-UHFFFAOYSA-N -1 0 196.162 0.352 10 0 ACAERM C[C@@H]1C[C@@]2(CC[C@H](C(=O)[O-])O2)CO1 401911906 346624365 /nfs/dbraw/zinc/62/43/65/346624365.db2.gz LUUDEXSTOYINDY-BHNWBGBOSA-N -1 0 186.207 0.798 10 0 ACAERM C[C@@H]1CC[C@@H]([C@](C)(O)C(=O)[O-])CO1 401932003 346624369 /nfs/dbraw/zinc/62/43/69/346624369.db2.gz WYJGGHCSYCBLMF-BHNWBGBOSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1C[C@]2(CO1)C[C@@H]2C(=O)[O-] 401925222 346624380 /nfs/dbraw/zinc/62/43/80/346624380.db2.gz QRMZTNBLSLZYDD-ATRFCDNQSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@@H]1CC[C@H]([C@@H](O)C(=O)[O-])CO1 401925684 346624389 /nfs/dbraw/zinc/62/43/89/346624389.db2.gz RDMFGOFNAOXRBA-DSYKOEDSSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1C[C@@]2(CC[C@@H](C(=O)[O-])O2)CO1 401911908 346624393 /nfs/dbraw/zinc/62/43/93/346624393.db2.gz LUUDEXSTOYINDY-FJXKBIBVSA-N -1 0 186.207 0.798 10 0 ACAERM C[C@@H]1C[C@]2(CC[C@@H](C(=O)[O-])O2)CO1 401911907 346624395 /nfs/dbraw/zinc/62/43/95/346624395.db2.gz LUUDEXSTOYINDY-BKPPORCPSA-N -1 0 186.207 0.798 10 0 ACAERM C[C@@H]1CC[C@@H]([C@H](O)C(=O)[O-])CO1 401925686 346624410 /nfs/dbraw/zinc/62/44/10/346624410.db2.gz RDMFGOFNAOXRBA-QYNIQEEDSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@H]1C[C@@](O)(C(F)(F)C(=O)[O-])CO1 401964596 346625891 /nfs/dbraw/zinc/62/58/91/346625891.db2.gz CMAHDZZFJIYELT-NJGYIYPDSA-N -1 0 196.149 0.246 10 0 ACAERM C[C@H]1C[C@H](N=c2nc[n-]s2)CO1 402027584 346626459 /nfs/dbraw/zinc/62/64/59/346626459.db2.gz HGBUTBRELGYARL-WDSKDSINSA-N -1 0 185.252 0.549 10 0 ACAERM N=c1nn[n-]n1[C@@H]1CC[C@H]2C[C@H]2C1 403649497 346637789 /nfs/dbraw/zinc/63/77/89/346637789.db2.gz QXYAPXFXMITNDD-LYFYHCNISA-N -1 0 179.227 0.447 10 0 ACAERM O=C([O-])C(=O)N1CCC=C(Cl)C1 404410701 346641810 /nfs/dbraw/zinc/64/18/10/346641810.db2.gz ZWAIHYJQJCIILK-UHFFFAOYSA-N -1 0 189.598 0.426 10 0 ACAERM O=C([O-])[C@@H](O)c1cnsc1 404999174 346655541 /nfs/dbraw/zinc/65/55/41/346655541.db2.gz LSDRKXDAEABVQL-BYPYZUCNSA-N -1 0 159.166 0.261 10 0 ACAERM Cc1nncc(C(=O)[O-])c1C 409428526 346687410 /nfs/dbraw/zinc/68/74/10/346687410.db2.gz MXUIKDPQVYBUOR-UHFFFAOYSA-N -1 0 152.153 0.792 10 0 ACAERM O=C1CC[C@]2(C(=O)[O-])CCC=C2N1 409422716 346679485 /nfs/dbraw/zinc/67/94/85/346679485.db2.gz JYVFPDAIIWUNQE-SECBINFHSA-N -1 0 181.191 0.645 10 0 ACAERM O=C([O-])CCC(=O)N1CC[C@H](F)C1 409423546 346680729 /nfs/dbraw/zinc/68/07/29/346680729.db2.gz OZQDJVLPAOSGDJ-LURJTMIESA-N -1 0 189.186 0.422 10 0 ACAERM CC(=O)Cn1ccc(C(=O)[O-])c1 409424849 346682460 /nfs/dbraw/zinc/68/24/60/346682460.db2.gz YTSLDEDQBIBDBN-UHFFFAOYSA-N -1 0 167.164 0.775 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H](C2CC2)CNC1=O 584880028 346747124 /nfs/dbraw/zinc/74/71/24/346747124.db2.gz CPYHONICNRKRRO-RNFRBKRXSA-N -1 0 183.207 0.233 10 0 ACAERM O=C([O-])N1CCC[C@H](c2nc[nH]n2)C1 616618857 347125159 /nfs/dbraw/zinc/12/51/59/347125159.db2.gz PVZIJTFCCSBSLI-LURJTMIESA-N -1 0 196.210 0.662 10 0 ACAERM CCOC(=O)[C@H]1CCCN1C(=O)[O-] 616607396 347112961 /nfs/dbraw/zinc/11/29/61/347112961.db2.gz RGCMLRRIJOBRLW-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM CS(=O)(=O)[C@@H]1CCCN1C(=O)[O-] 616608051 347113970 /nfs/dbraw/zinc/11/39/70/347113970.db2.gz XBBZMERUXWZJTI-RXMQYKEDSA-N -1 0 193.224 0.131 10 0 ACAERM CCOC(=O)[C@H]1CCN(C(=O)[O-])C1 616609483 347113985 /nfs/dbraw/zinc/11/39/85/347113985.db2.gz ABLYFDDBPOCFKU-LURJTMIESA-N -1 0 187.195 0.549 10 0 ACAERM O=C([O-])N1CC[C@H](c2nc[nH]n2)C1 616609807 347114892 /nfs/dbraw/zinc/11/48/92/347114892.db2.gz CBMZGOABWQILHL-YFKPBYRVSA-N -1 0 182.183 0.272 10 0 ACAERM O=C([O-])N1CC[C@H](c2cnno2)C1 616609876 347114894 /nfs/dbraw/zinc/11/48/94/347114894.db2.gz FBZYFLLRTJOIMZ-YFKPBYRVSA-N -1 0 183.167 0.537 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1cn[nH]c1 616638143 347138842 /nfs/dbraw/zinc/13/88/42/347138842.db2.gz DJQOERFQLJFHOY-ZETCQYMHSA-N -1 0 197.194 0.461 10 0 ACAERM NC(=O)[C@H]1CCCCN(C(=O)[O-])C1 616630378 347131977 /nfs/dbraw/zinc/13/19/77/347131977.db2.gz WHSNMPNRKLIWHT-LURJTMIESA-N -1 0 186.211 0.252 10 0 ACAERM CC=CCNC(=O)c1[nH]nc(C)c1[O-] 629039148 347332181 /nfs/dbraw/zinc/33/21/81/347332181.db2.gz MJZYAPFMYGFBMW-ARJAWSKDSA-N -1 0 195.222 0.730 10 0 ACAERM Cc1[n-]n([C@@H](C)CO)c(=O)c1C 634617031 347421061 /nfs/dbraw/zinc/42/10/61/347421061.db2.gz DLRDRHTZFAVSNF-NTSWFWBYSA-N -1 0 170.212 0.221 10 0 ACAERM O=C1OCCC1=C([O-])c1ccncc1 503984093 229138698 /nfs/dbraw/zinc/13/86/98/229138698.db2.gz YYGAVDUAIUKNCG-QMMMGPOBSA-N -1 0 191.186 0.827 10 0 ACAERM O=C1OCCC1=C([O-])c1ccncc1 503984090 229138764 /nfs/dbraw/zinc/13/87/64/229138764.db2.gz YYGAVDUAIUKNCG-MRVPVSSYSA-N -1 0 191.186 0.827 10 0 ACAERM Cc1nc([C@H]2C[C@@H]2C(=O)[O-])cn1C 575440982 352205559 /nfs/dbraw/zinc/20/55/59/352205559.db2.gz DRSSARLZZMZEGN-BQBZGAKWSA-N -1 0 180.207 0.917 10 0 ACAERM S=c1[nH]nc(-c2cccnn2)[nH]1 575449786 352209253 /nfs/dbraw/zinc/20/92/53/352209253.db2.gz ROPITCLKZZEZAW-UHFFFAOYSA-N -1 0 179.208 0.550 10 0 ACAERM CO[C@]1(C)C[C@H]1N=c1nc(C)[n-]s1 575478393 352295509 /nfs/dbraw/zinc/29/55/09/352295509.db2.gz CXQSJTOKTDMJDH-HTRCEHHLSA-N -1 0 199.279 0.858 10 0 ACAERM CO[C@@]1(C)C[C@@H]1N=c1nc(C)[n-]s1 575478396 352295519 /nfs/dbraw/zinc/29/55/19/352295519.db2.gz CXQSJTOKTDMJDH-XPUUQOCRSA-N -1 0 199.279 0.858 10 0 ACAERM N#CN(CC(=O)[O-])C1CC1 575456790 352231878 /nfs/dbraw/zinc/23/18/78/352231878.db2.gz MBVAVWYHCZZXFQ-UHFFFAOYSA-N -1 0 140.142 0.016 10 0 ACAERM Cn1cncc1[C@@H]1CC[C@@H]1C(=O)[O-] 575460469 352242891 /nfs/dbraw/zinc/24/28/91/352242891.db2.gz XTPPNBWWWWDCRW-RQJHMYQMSA-N -1 0 180.207 0.998 10 0 ACAERM CO[C@]1(C)C[C@@H]1N=c1nc(C)[n-]s1 575478394 352295568 /nfs/dbraw/zinc/29/55/68/352295568.db2.gz CXQSJTOKTDMJDH-POYBYMJQSA-N -1 0 199.279 0.858 10 0 ACAERM C[C@H]1COC[C@H]1N/C=C/C(=O)[O-] 575482940 352318752 /nfs/dbraw/zinc/31/87/52/352318752.db2.gz DWNWAUZWNOIQRL-AJFYLEMGSA-N -1 0 171.196 0.209 10 0 ACAERM c1nc(=NC[C@@]23COC[C@@H]2C3)s[n-]1 575520114 352510756 /nfs/dbraw/zinc/51/07/56/352510756.db2.gz FMOWZLAACZUPLW-XPUUQOCRSA-N -1 0 197.263 0.408 10 0 ACAERM CCc1nc(-c2nn[nH]n2)cs1 575553566 352649066 /nfs/dbraw/zinc/64/90/66/352649066.db2.gz YVMNEZXYFWHTDB-UHFFFAOYSA-N -1 0 181.224 0.886 10 0 ACAERM NN=c1[n-]c([C@H]2CCCCO2)no1 575558576 352668956 /nfs/dbraw/zinc/66/89/56/352668956.db2.gz LDZJZYZBLJJZPU-RXMQYKEDSA-N -1 0 184.199 0.019 10 0 ACAERM C[C@H]1COC[C@@H]1c1n[n-]c(=O)o1 575564398 352695792 /nfs/dbraw/zinc/69/57/92/352695792.db2.gz LXGSAYYQSNYCTD-WHFBIAKZSA-N -1 0 170.168 0.525 10 0 ACAERM Cn1[n-]nnc1=NC1(C)CC=CC1 575565159 352699961 /nfs/dbraw/zinc/69/99/61/352699961.db2.gz DUTMGMHTODRBFT-UHFFFAOYSA-N -1 0 179.227 0.153 10 0 ACAERM C[C@H]1C[C@]1(C)CN=c1nn[n-]n1C 575570944 352728153 /nfs/dbraw/zinc/72/81/53/352728153.db2.gz NGGJTWKSSULYGS-POYBYMJQSA-N -1 0 181.243 0.090 10 0 ACAERM Cc1ccc(C(=O)[N-]C#N)c(=O)[nH]1 575576084 352754718 /nfs/dbraw/zinc/75/47/18/352754718.db2.gz COWYGUFAXLLJTI-UHFFFAOYSA-N -1 0 177.163 0.307 10 0 ACAERM CS[C@H]1CC[C@@H]1n1[n-]nnc1=N 575577139 352759681 /nfs/dbraw/zinc/75/96/81/352759681.db2.gz CEPBNLZWMUOQOJ-WHFBIAKZSA-N -1 0 185.256 0.152 10 0 ACAERM Cc1cc(C(=O)[O-])c(N)cc1O 575718631 352898729 /nfs/dbraw/zinc/89/87/29/352898729.db2.gz HOFMLTSTRSLAAK-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM Nc1cc(CC(=O)[O-])c(N)cc1F 575723050 352902609 /nfs/dbraw/zinc/90/26/09/352902609.db2.gz NREVSYSYPORUPN-UHFFFAOYSA-N -1 0 184.170 0.617 10 0 ACAERM Nc1cc(N)c(C(=O)[O-])cc1O 575723028 352902618 /nfs/dbraw/zinc/90/26/18/352902618.db2.gz MMXXFZPAISSKJB-UHFFFAOYSA-N -1 0 168.152 0.255 10 0 ACAERM Nc1cc(N)c(F)c(CC(=O)[O-])c1 575722670 352902631 /nfs/dbraw/zinc/90/26/31/352902631.db2.gz JOAMHBVZBAZZIS-UHFFFAOYSA-N -1 0 184.170 0.617 10 0 ACAERM Nc1cc(CC(=O)[O-])cc(N)c1F 575722685 352902632 /nfs/dbraw/zinc/90/26/32/352902632.db2.gz KCTQEXICRXERNO-UHFFFAOYSA-N -1 0 184.170 0.617 10 0 ACAERM Nc1cc(N)c(F)c(C(=O)[O-])c1 575723040 352902634 /nfs/dbraw/zinc/90/26/34/352902634.db2.gz MXXVXCHDQYXTMH-UHFFFAOYSA-N -1 0 170.143 0.688 10 0 ACAERM Nc1ccc(CC(=O)[O-])c(N)c1O 575723047 352902644 /nfs/dbraw/zinc/90/26/44/352902644.db2.gz NKCCITVSBLIWRH-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Nc1cc(N)c(CC(=O)[O-])c(F)c1 575722662 352902646 /nfs/dbraw/zinc/90/26/46/352902646.db2.gz JCOGCJJCLGYDLO-UHFFFAOYSA-N -1 0 184.170 0.617 10 0 ACAERM Nc1ccc(N)c(C(=O)[O-])c1F 575723013 352902647 /nfs/dbraw/zinc/90/26/47/352902647.db2.gz LSBQRKWNPSOMCL-UHFFFAOYSA-N -1 0 170.143 0.688 10 0 ACAERM Cc1c(N)ccc(CC(=O)[O-])c1N 575723624 352903252 /nfs/dbraw/zinc/90/32/52/352903252.db2.gz YYCXXVFVPDHGSS-UHFFFAOYSA-N -1 0 180.207 0.787 10 0 ACAERM CC(C)C[C@](O)(C(=O)[O-])[C@H](C)O 14455036 290730414 /nfs/dbraw/zinc/73/04/14/290730414.db2.gz PMKMKKQUJDGCNG-POYBYMJQSA-N -1 0 176.212 0.229 10 0 biogenic,in-vitro ACAERM O=NN1CCS[C@H]1C(=O)[O-] 142911479 325624158 /nfs/dbraw/zinc/62/41/58/325624158.db2.gz VFCRDXGXUQGTHT-VKHMYHEASA-N -1 0 162.170 0.127 10 0 ACAERM NC(=O)c1ccc(O)c(C(=O)[O-])c1 14443337 325597418 /nfs/dbraw/zinc/59/74/18/325597418.db2.gz FWBUQAPVUDJNAV-UHFFFAOYSA-N -1 0 181.147 0.189 10 0 ACAERM C[C@H]1C[C@@H](CC(=O)[O-])NC(=S)N1 34924688 325599413 /nfs/dbraw/zinc/59/94/13/325599413.db2.gz VWVFOUCGKCYTEJ-WHFBIAKZSA-N -1 0 188.252 0.086 10 0 ACAERM C[C@H]1C[C@H](CC(=O)[O-])NC(=S)N1 34924687 325599487 /nfs/dbraw/zinc/59/94/87/325599487.db2.gz VWVFOUCGKCYTEJ-CRCLSJGQSA-N -1 0 188.252 0.086 10 0 ACAERM C[C@@H]1C[C@H](CC(=O)[O-])NC(=S)N1 34924686 325599696 /nfs/dbraw/zinc/59/96/96/325599696.db2.gz VWVFOUCGKCYTEJ-RFZPGFLSSA-N -1 0 188.252 0.086 10 0 ACAERM Nc1coc(C(=O)[O-])c1 58638677 325603716 /nfs/dbraw/zinc/60/37/16/325603716.db2.gz JZMYAVSMLZDPMH-UHFFFAOYSA-N -1 0 127.099 0.560 10 0 in-vitro ACAERM CC(=O)O[C@@H]1CO[C@@H](C(=O)[O-])S1 57988521 325603726 /nfs/dbraw/zinc/60/37/26/325603726.db2.gz AXQXRZJFEBKSIM-UJURSFKZSA-N -1 0 192.192 0.050 10 0 ACAERM Cn1ncc(/C=C/C(=O)[O-])c1CO 84821141 325610259 /nfs/dbraw/zinc/61/02/59/325610259.db2.gz ATOCNCKBOKKXFJ-NSCUHMNNSA-N -1 0 182.179 0.010 10 0 ACAERM [CH2]CCCO 103672412 325616432 /nfs/dbraw/zinc/61/64/32/325616432.db2.gz SXIFAEWFOJETOA-UHFFFAOYSA-N -1 0 73.115 0.593 10 0 ACAERM O=C([O-])c1nc(C2CC2)ncc1O 107127234 325618582 /nfs/dbraw/zinc/61/85/82/325618582.db2.gz NDYNKHKHZXGVKN-UHFFFAOYSA-N -1 0 180.163 0.758 10 0 ACAERM CC(=O)O[C@@H]1CO[C@H](C(=O)[O-])S1 137468891 325623538 /nfs/dbraw/zinc/62/35/38/325623538.db2.gz AXQXRZJFEBKSIM-NJGYIYPDSA-N -1 0 192.192 0.050 10 0 ACAERM O=NN1CCS[C@@H]1C(=O)[O-] 142911711 325624119 /nfs/dbraw/zinc/62/41/19/325624119.db2.gz VFCRDXGXUQGTHT-GSVOUGTGSA-N -1 0 162.170 0.127 10 0 ACAERM CN1CC[C@@H](C(=O)[O-])[C@H]1C(F)(F)F 248145475 325634708 /nfs/dbraw/zinc/63/47/08/325634708.db2.gz RQBUMIMHZWMDJA-UHNVWZDZSA-N -1 0 197.156 0.954 10 0 ACAERM Cn1cc([C@@H]2CCO[C@@H]2C(=O)[O-])cn1 306900856 325639775 /nfs/dbraw/zinc/63/97/75/325639775.db2.gz MUNYUHVLHHSVNJ-YUMQZZPRSA-N -1 0 196.206 0.377 10 0 ACAERM Cn1[n-]nnc1=NCC1CC=CC1 528111828 325656267 /nfs/dbraw/zinc/65/62/67/325656267.db2.gz AAQHOMZOAWXDJI-UHFFFAOYSA-N -1 0 179.227 0.010 10 0 ACAERM Cc1cncn1CC(=O)[N-]OC(C)C 529447260 325661404 /nfs/dbraw/zinc/66/14/04/325661404.db2.gz YYWMIBYEPAGRQG-UHFFFAOYSA-N -1 0 197.238 0.648 10 0 ACAERM CC(=O)N=c1nc(C2(C)CC2)[n-]s1 529702006 325662217 /nfs/dbraw/zinc/66/22/17/325662217.db2.gz FGFWJOYNFSEGCU-UHFFFAOYSA-N -1 0 197.263 0.970 10 0 ACAERM O=C([O-])Cc1cc(OC2CC2)no1 536954690 325670432 /nfs/dbraw/zinc/67/04/32/325670432.db2.gz OXJLHBLRCZBCSA-UHFFFAOYSA-N -1 0 183.163 0.843 10 0 ACAERM COC(=O)[C@@H]1O[C@H](C(=O)[O-])C[C@@H]1C 536957015 325671684 /nfs/dbraw/zinc/67/16/84/325671684.db2.gz CPLXCIXREPKZSZ-HCWXCVPCSA-N -1 0 188.179 0.038 10 0 ACAERM CC[C@H](COC(C)=O)C(=O)[O-] 1757881 342963784 /nfs/dbraw/zinc/96/37/84/342963784.db2.gz SAKPWOOYSVDKCY-ZCFIWIBFSA-N -1 0 160.169 0.660 10 0 ACAERM CC(C)Cn1cc(F)c(=O)[nH]c1=O 52778 342925072 /nfs/dbraw/zinc/92/50/72/342925072.db2.gz QRYXHGRKIGGRBI-UHFFFAOYSA-N -1 0 186.186 0.332 10 0 ACAERM CC1CCN(C(=O)/C=C/C(=O)[O-])CC1 493239 342940052 /nfs/dbraw/zinc/94/00/52/342940052.db2.gz KZNCYWKRQAAABY-NSCUHMNNSA-N -1 0 197.234 0.886 10 0 ACAERM COc1cc(O)c(N)c(C(=O)[O-])c1 967833 342942264 /nfs/dbraw/zinc/94/22/64/342942264.db2.gz NTAPPSMRVZNEPP-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 in-vitro ACAERM Cc1ccn2cc(CC(=O)[O-])nc2n1 1566018 342947868 /nfs/dbraw/zinc/94/78/68/342947868.db2.gz LJQNJNNOUKBORT-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Nc1cc(O)c(C(=O)[O-])c(O)c1 1666128 342955645 /nfs/dbraw/zinc/95/56/45/342955645.db2.gz KPYVJXKSQOYWOV-UHFFFAOYSA-N -1 0 169.136 0.378 10 0 ACAERM CC(C)(C)[C@H](NO)C(=O)[O-] 1702623 342960620 /nfs/dbraw/zinc/96/06/20/342960620.db2.gz LUCZWAOSWZMDJO-SCSAIBSYSA-N -1 0 147.174 0.465 10 0 ACAERM NC(=O)N[C@@H]1CCCC[C@H]1C(=O)[O-] 1718525 342962070 /nfs/dbraw/zinc/96/20/70/342962070.db2.gz BMCUNVZXKLCEIX-PHDIDXHHSA-N -1 0 186.211 0.298 10 0 ACAERM CC(=O)CC[P@@](C)(=O)[O-] 1732799 342962970 /nfs/dbraw/zinc/96/29/70/342962970.db2.gz HORAABAEVCFTSB-UHFFFAOYSA-N -1 0 150.114 0.866 10 0 ACAERM Cc1ncsc1S(=O)(=O)[O-] 2030332 342967444 /nfs/dbraw/zinc/96/74/44/342967444.db2.gz YVXSKCDVTVDXGL-UHFFFAOYSA-N -1 0 179.222 0.698 10 0 ACAERM CC(C)(C)[C@@H](NO)C(=O)[O-] 2036657 342968274 /nfs/dbraw/zinc/96/82/74/342968274.db2.gz LUCZWAOSWZMDJO-BYPYZUCNSA-N -1 0 147.174 0.465 10 0 ACAERM CC[C@H](C)c1c([O-])[nH]c(=O)[nH]c1=O 2041833 342969079 /nfs/dbraw/zinc/96/90/79/342969079.db2.gz JIHUPMYFIGUZLS-BYPYZUCNSA-N -1 0 184.195 0.015 10 0 in-vitro ACAERM CC(C)[C@H](C(=O)[O-])N1C(=O)CCC1=O 2451755 342972316 /nfs/dbraw/zinc/97/23/16/342972316.db2.gz JDYJYXLXWZCRFG-MRVPVSSYSA-N -1 0 199.206 0.245 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N1C(=O)CCC1=O 2451754 342972410 /nfs/dbraw/zinc/97/24/10/342972410.db2.gz JDYJYXLXWZCRFG-QMMMGPOBSA-N -1 0 199.206 0.245 10 0 ACAERM CC1(C)CO[C@H]1C(=O)[O-] 2540704 342975750 /nfs/dbraw/zinc/97/57/50/342975750.db2.gz NRYCURAFKYIHOV-BYPYZUCNSA-N -1 0 130.143 0.496 10 0 ACAERM [NH3+][C@@]1(C(=O)[O-])CC[C@@H](CC(=O)[O-])C1 2567706 342977827 /nfs/dbraw/zinc/97/78/27/342977827.db2.gz VHCVGUDWLQNWIQ-XNCJUZBTSA-N -1 0 187.195 0.043 10 0 ACAERM C[C@H]1CCCN(C(=O)/C=C/C(=O)[O-])C1 3394315 342982429 /nfs/dbraw/zinc/98/24/29/342982429.db2.gz MUGVIRKRXMKLES-ZJELKQJVSA-N -1 0 197.234 0.886 10 0 ACAERM CC(C)NC(=O)[O-] 3640929 342983281 /nfs/dbraw/zinc/98/32/81/342983281.db2.gz KNTZCGBYFGEMFR-UHFFFAOYSA-N -1 0 103.121 0.662 10 0 ACAERM CC(=O)N1CCS[C@@H](C(=O)[O-])C1 4206995 342988683 /nfs/dbraw/zinc/98/86/83/342988683.db2.gz HVUIYILCQGXZEN-ZCFIWIBFSA-N -1 0 189.236 0.035 10 0 ACAERM CC(=O)N1CCS[C@H](C(=O)[O-])C1 4206994 342988702 /nfs/dbraw/zinc/98/87/02/342988702.db2.gz HVUIYILCQGXZEN-LURJTMIESA-N -1 0 189.236 0.035 10 0 ACAERM CC(=O)Oc1cc(N)ccc1C(=O)[O-] 5138070 342999002 /nfs/dbraw/zinc/99/90/02/342999002.db2.gz OGBZOXBEULJKHF-UHFFFAOYSA-N -1 0 195.174 0.892 10 0 ACAERM Nc1ccccc1OS(=O)(=O)[O-] 5162255 342999413 /nfs/dbraw/zinc/99/94/13/342999413.db2.gz VSTZVCJQGSLNLL-UHFFFAOYSA-N -1 0 189.192 0.450 10 0 endogenous,in-man ACAERM Cc1nnc(N2CCCC2)[n-]c1=O 5177922 342999419 /nfs/dbraw/zinc/99/94/19/342999419.db2.gz QNIAONSWWMKSRK-UHFFFAOYSA-N -1 0 180.211 0.486 10 0 ACAERM Nc1cc(C(=O)[O-])cc(N)c1O 5161627 342999441 /nfs/dbraw/zinc/99/94/41/342999441.db2.gz UUXPXRUNAICQMH-UHFFFAOYSA-N -1 0 168.152 0.255 10 0 ACAERM CC(C)c1nc(N)nc(=O)[n-]1 5176342 342999538 /nfs/dbraw/zinc/99/95/38/342999538.db2.gz DBBJSRAHFUHRRJ-UHFFFAOYSA-N -1 0 154.173 0.283 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](C)OC1=O 5276142 343000170 /nfs/dbraw/zinc/00/01/70/343000170.db2.gz MXIUVOVXWKGXDD-BYPYZUCNSA-N -1 0 156.137 0.333 10 0 ACAERM Cc1nc2[n-]cnn2c(=O)c1Cl 5433608 343002663 /nfs/dbraw/zinc/00/26/63/343002663.db2.gz RCHLACQBJHWVRE-UHFFFAOYSA-N -1 0 184.586 0.792 10 0 ACAERM C[S@@](=O)C(C)(C)C(=O)[O-] 5434488 343002805 /nfs/dbraw/zinc/00/28/05/343002805.db2.gz HHHMVNNQYMVCJA-VIFPVBQESA-N -1 0 150.199 0.228 10 0 ACAERM Cc1cc2nc(C)c(C)c(=O)n2[n-]1 5737271 343007206 /nfs/dbraw/zinc/00/72/06/343007206.db2.gz OVKPTOIATGEDFD-UHFFFAOYSA-N -1 0 177.207 0.948 10 0 ACAERM Nc1cccc(CS(=O)(=O)[O-])c1 5933086 343009983 /nfs/dbraw/zinc/00/99/83/343009983.db2.gz BHZFDJOITCNKTQ-UHFFFAOYSA-N -1 0 187.220 0.657 10 0 ACAERM Cc1nnc2sc(CC(=O)[O-])nn12 6319543 343013512 /nfs/dbraw/zinc/01/35/12/343013512.db2.gz WDRAQNHRRXYMST-UHFFFAOYSA-N -1 0 198.207 0.121 10 0 ACAERM COc1nc(=O)c2sccc2[n-]1 6381599 343014224 /nfs/dbraw/zinc/01/42/24/343014224.db2.gz UKCWFXDMSQHAKT-UHFFFAOYSA-N -1 0 182.204 0.993 10 0 ACAERM CN(N)C(=S)[S-] 6426040 343014322 /nfs/dbraw/zinc/01/43/22/343014322.db2.gz ZKLHYLQJFBULTC-UHFFFAOYSA-N -1 0 122.218 0.007 10 0 ACAERM C[S@](=O)CCCC(=O)[O-] 6483077 343014817 /nfs/dbraw/zinc/01/48/17/343014817.db2.gz CHVZSTIZUNFMPY-SECBINFHSA-N -1 0 150.199 0.230 10 0 ACAERM Nc1cc(O)c(C(=O)[O-])cc1F 6524178 343014984 /nfs/dbraw/zinc/01/49/84/343014984.db2.gz VEAKICTWBOTIQF-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM [NH3+][C@@H](Cc1ccc([S-])cc1)C(=O)[O-] 6535749 343015117 /nfs/dbraw/zinc/01/51/17/343015117.db2.gz DKZIJCYVZNQMAU-QMMMGPOBSA-N -1 0 197.259 0.930 10 0 ACAERM O=C([O-])c1ccc(N2CCOCC2)o1 6528174 343015149 /nfs/dbraw/zinc/01/51/49/343015149.db2.gz YIQVLKSMYBKJBS-UHFFFAOYSA-N -1 0 197.190 0.814 10 0 ACAERM O=C([O-])c1c(O)cc(=O)n2c1CCC2 6523945 343015191 /nfs/dbraw/zinc/01/51/91/343015191.db2.gz TZRIDKXGHPVQQH-UHFFFAOYSA-N -1 0 195.174 0.198 10 0 ACAERM Cc1[nH]c(=O)cc(O)c1C(=O)[O-] 6493691 343015268 /nfs/dbraw/zinc/01/52/68/343015268.db2.gz QEKUGKPCUCOBMW-UHFFFAOYSA-N -1 0 169.136 0.087 10 0 ACAERM O=C([O-])C(F)(F)C(F)(F)CO 6854825 343017007 /nfs/dbraw/zinc/01/70/07/343017007.db2.gz WYHOWHSSAUGZAX-UHFFFAOYSA-N -1 0 176.065 0.334 10 0 ACAERM Cc1cc(=O)c(C)n[n-]1 8251254 343018227 /nfs/dbraw/zinc/01/82/27/343018227.db2.gz TXMXLVSDMLQBGA-UHFFFAOYSA-N -1 0 124.143 0.387 10 0 ACAERM Cc1cc([O-])c(C=O)c(=O)o1 8727431 343020190 /nfs/dbraw/zinc/02/01/90/343020190.db2.gz UGLYFFABDOFDEG-UHFFFAOYSA-N -1 0 154.121 0.466 10 0 ACAERM CN(CC(=O)[O-])c1ccc(O)cc1 8703343 343020376 /nfs/dbraw/zinc/02/03/76/343020376.db2.gz HEQKYQIREGLSDP-UHFFFAOYSA-N -1 0 181.191 0.913 10 0 ACAERM O=c1[n-]nnn1Cc1ccccc1 9339826 343021757 /nfs/dbraw/zinc/02/17/57/343021757.db2.gz SXRYBEHIRMBNAF-UHFFFAOYSA-N -1 0 176.179 0.427 10 0 ACAERM Cc1nc2c(c(C(=O)[O-])n1)CCC2 11729800 343024129 /nfs/dbraw/zinc/02/41/29/343024129.db2.gz YHUBNQPTGMGYCC-UHFFFAOYSA-N -1 0 178.191 0.972 10 0 ACAERM CCCCN1CC[C@@H](C(=O)[O-])C1=O 11890528 343026572 /nfs/dbraw/zinc/02/65/72/343026572.db2.gz IOLMPMHJNABTSI-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM CCCCN1CC[C@H](C(=O)[O-])C1=O 11890531 343026648 /nfs/dbraw/zinc/02/66/48/343026648.db2.gz IOLMPMHJNABTSI-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM Nc1ccc(C(=O)[O-])c(N)c1O 13438018 343034701 /nfs/dbraw/zinc/03/47/01/343034701.db2.gz DNWOJYXZAUCDRP-UHFFFAOYSA-N -1 0 168.152 0.255 10 0 ACAERM COC(=O)/C(C)=C/C(=O)[O-] 13509196 343035155 /nfs/dbraw/zinc/03/51/55/343035155.db2.gz BGMFJTUTJOZHHZ-ONEGZZNKSA-N -1 0 144.126 0.190 10 0 ACAERM COC(=O)/C(C)=C\C(=O)[O-] 13509194 343035291 /nfs/dbraw/zinc/03/52/91/343035291.db2.gz BGMFJTUTJOZHHZ-ARJAWSKDSA-N -1 0 144.126 0.190 10 0 ACAERM Cc1n[n-]c(-c2ccccn2)nc1=O 13468887 343035333 /nfs/dbraw/zinc/03/53/33/343035333.db2.gz IEZOSIBUZQHMEK-UHFFFAOYSA-N -1 0 188.190 0.535 10 0 ACAERM O=S(=O)([O-])Oc1ccccc1O 13537983 343036210 /nfs/dbraw/zinc/03/62/10/343036210.db2.gz MZPWKJZDOCIALD-UHFFFAOYSA-N -1 0 190.176 0.574 10 0 in-man ACAERM O=C([O-])c1cc(O)c(F)cc1O 13542619 343036288 /nfs/dbraw/zinc/03/62/88/343036288.db2.gz XLTPZHLNEXQBPZ-UHFFFAOYSA-N -1 0 172.111 0.935 10 0 ACAERM C/C(=C/CO)C(=O)[O-] 14489147 343038615 /nfs/dbraw/zinc/03/86/15/343038615.db2.gz NCQCQZXQBYAHBZ-RQOWECAXSA-N -1 0 116.116 0.010 10 0 ACAERM Cc1ccnc([N-]S(C)(=O)=O)n1 14254299 343038790 /nfs/dbraw/zinc/03/87/90/343038790.db2.gz CEJDJJXIFXGSKE-UHFFFAOYSA-N -1 0 187.224 0.157 10 0 ACAERM C[S@](=O)CCCCC(=O)[O-] 14589134 343039255 /nfs/dbraw/zinc/03/92/55/343039255.db2.gz HZYBETBETBCJQY-SNVBAGLBSA-N -1 0 164.226 0.620 10 0 ACAERM C[S@@](=O)CCCCC(=O)[O-] 14589133 343039284 /nfs/dbraw/zinc/03/92/84/343039284.db2.gz HZYBETBETBCJQY-JTQLQIEISA-N -1 0 164.226 0.620 10 0 ACAERM Cc1ncc2[n-]c(=S)[nH]c(=O)c2n1 17159693 343045909 /nfs/dbraw/zinc/04/59/09/343045909.db2.gz BFFLPTZZLIOVBA-UHFFFAOYSA-N -1 0 194.219 0.310 10 0 ACAERM CC(=O)OC(C)(C)CC(=O)[O-] 17412695 343046789 /nfs/dbraw/zinc/04/67/89/343046789.db2.gz LFJRRVBIFJBMJO-UHFFFAOYSA-N -1 0 160.169 0.803 10 0 ACAERM CO[C@@H](C)C[C@@](C)(O)C(=O)[O-] 17533055 343046864 /nfs/dbraw/zinc/04/68/64/343046864.db2.gz CLWAUVYHUFGTFO-CAHLUQPWSA-N -1 0 162.185 0.247 10 0 ACAERM CO[C@H](C)C[C@](C)(O)C(=O)[O-] 17533060 343046906 /nfs/dbraw/zinc/04/69/06/343046906.db2.gz CLWAUVYHUFGTFO-VDTYLAMSSA-N -1 0 162.185 0.247 10 0 ACAERM CO[C@H](C)C[C@@](C)(O)C(=O)[O-] 17533056 343046922 /nfs/dbraw/zinc/04/69/22/343046922.db2.gz CLWAUVYHUFGTFO-IYSWYEEDSA-N -1 0 162.185 0.247 10 0 ACAERM CO[C@@H](C)C[C@](C)(O)C(=O)[O-] 17533058 343046941 /nfs/dbraw/zinc/04/69/41/343046941.db2.gz CLWAUVYHUFGTFO-FSPLSTOPSA-N -1 0 162.185 0.247 10 0 ACAERM CCc1nn(C)c(C(=O)[O-])c1N 19088687 343049423 /nfs/dbraw/zinc/04/94/23/343049423.db2.gz IWERXLVOMPIHRX-UHFFFAOYSA-N -1 0 169.184 0.263 10 0 ACAERM Cc1ncc(CC(=O)[O-])c(C)n1 20417534 343072655 /nfs/dbraw/zinc/07/26/55/343072655.db2.gz MQQUBNIXCTYABQ-UHFFFAOYSA-N -1 0 166.180 0.721 10 0 ACAERM CCc1cc(=O)n2nc[n-]c2n1 20853880 343074829 /nfs/dbraw/zinc/07/48/29/343074829.db2.gz DRSKVRQBFKMJLK-UHFFFAOYSA-N -1 0 164.168 0.392 10 0 ACAERM CCc1cc(=O)n2nc(C)[n-]c2n1 21663259 343075721 /nfs/dbraw/zinc/07/57/21/343075721.db2.gz PBJURIKWFHLHFE-UHFFFAOYSA-N -1 0 178.195 0.701 10 0 ACAERM CC(C)/C=C1/NC(=O)[N-]C1=O 21983342 343076970 /nfs/dbraw/zinc/07/69/70/343076970.db2.gz FKEBJFWQLNFBHG-HWKANZROSA-N -1 0 154.169 0.366 10 0 ACAERM CN(C(N)=O)c1ccccc1C(=O)[O-] 22142374 343079135 /nfs/dbraw/zinc/07/91/35/343079135.db2.gz XZNYTBFERXPWRG-UHFFFAOYSA-N -1 0 194.190 0.900 10 0 ACAERM Cc1csc(N(C)CC(=O)[O-])n1 22165020 343079845 /nfs/dbraw/zinc/07/98/45/343079845.db2.gz NTACQXYMCRNSAU-UHFFFAOYSA-N -1 0 186.236 0.972 10 0 ACAERM CNC(=O)N[C@H](C(=O)[O-])C(C)C 22172671 343080166 /nfs/dbraw/zinc/08/01/66/343080166.db2.gz FIVLMQSOKUXUCA-YFKPBYRVSA-N -1 0 174.200 0.025 10 0 ACAERM CC[C@@](C)(NC(=O)NC)C(=O)[O-] 22177536 343080269 /nfs/dbraw/zinc/08/02/69/343080269.db2.gz LYFNCQXXVZPAOZ-SSDOTTSWSA-N -1 0 174.200 0.169 10 0 ACAERM Cc1cc(C(=O)[O-])c(C)n1CC(N)=O 22178360 343080320 /nfs/dbraw/zinc/08/03/20/343080320.db2.gz BMXKLAUFLMGLGH-UHFFFAOYSA-N -1 0 196.206 0.288 10 0 ACAERM CNC(=O)N[C@@H](C(=O)[O-])C(C)C 22172674 343080361 /nfs/dbraw/zinc/08/03/61/343080361.db2.gz FIVLMQSOKUXUCA-RXMQYKEDSA-N -1 0 174.200 0.025 10 0 ACAERM CCc1c([O-])n2nc[nH]c2nc1=O 22309848 343081261 /nfs/dbraw/zinc/08/12/61/343081261.db2.gz KXFANLGJIOJWOF-UHFFFAOYSA-N -1 0 180.167 0.098 10 0 ACAERM Cc1ncc(CC(=O)[O-])cn1 25492372 343086772 /nfs/dbraw/zinc/08/67/72/343086772.db2.gz UBODWJIYXZTKKN-UHFFFAOYSA-N -1 0 152.153 0.412 10 0 ACAERM [O-]c1cnn2ncccc12 26049681 343087245 /nfs/dbraw/zinc/08/72/45/343087245.db2.gz IGDFPBMBCHTSKS-UHFFFAOYSA-N -1 0 135.126 0.435 10 0 ACAERM Cc1nnc(C(=O)[O-])c(C)n1 26466432 343088465 /nfs/dbraw/zinc/08/84/65/343088465.db2.gz FLBQKOCPEKJRNC-UHFFFAOYSA-N -1 0 153.141 0.187 10 0 ACAERM CCc1[nH]nc(C(=O)[O-])c1N 26545531 343090009 /nfs/dbraw/zinc/09/00/09/343090009.db2.gz KYQHHHVWPKVICK-UHFFFAOYSA-N -1 0 155.157 0.253 10 0 ACAERM Cc1n[nH]cc1CCC(=O)[O-] 26547154 343090392 /nfs/dbraw/zinc/09/03/92/343090392.db2.gz SNQIXWDQNKLNLW-UHFFFAOYSA-N -1 0 154.169 0.735 10 0 ACAERM CCc1n[nH]cc1CCC(=O)[O-] 26547156 343090398 /nfs/dbraw/zinc/09/03/98/343090398.db2.gz LOYMZCUVMOSLMS-UHFFFAOYSA-N -1 0 168.196 0.989 10 0 ACAERM O=C1[N-]C(=O)[C@@H](Cc2ccccc2)O1 27870284 343091228 /nfs/dbraw/zinc/09/12/28/343091228.db2.gz QCMBYGWVKCVVPQ-MRVPVSSYSA-N -1 0 191.186 0.864 10 0 ACAERM C[C@H](CO)[C@@H](C)C(=O)[O-] 27998450 343091243 /nfs/dbraw/zinc/09/12/43/343091243.db2.gz QSMSJHRQUBQMKD-RFZPGFLSSA-N -1 0 132.159 0.336 10 0 ACAERM C[C@H](O)/C=C/C(=O)[O-] 27996873 343091382 /nfs/dbraw/zinc/09/13/82/343091382.db2.gz YANJKPZKTWMMOF-ZPYNKGFJSA-N -1 0 116.116 0.008 10 0 in-vivo ACAERM O=C1[N-]C(=O)[C@H](Cc2ccccc2)O1 27870292 343091478 /nfs/dbraw/zinc/09/14/78/343091478.db2.gz QCMBYGWVKCVVPQ-QMMMGPOBSA-N -1 0 191.186 0.864 10 0 ACAERM C[C@H](CO)[C@H](C)C(=O)[O-] 27998460 343091781 /nfs/dbraw/zinc/09/17/81/343091781.db2.gz QSMSJHRQUBQMKD-UHNVWZDZSA-N -1 0 132.159 0.336 10 0 ACAERM CCCC(=O)[N-]C#N 29560380 343092961 /nfs/dbraw/zinc/09/29/61/343092961.db2.gz JFPHKHLFGZQHRS-UHFFFAOYSA-N -1 0 112.132 0.384 10 0 ACAERM O=S(=O)([O-])Oc1cccc(O)c1 31710012 343093564 /nfs/dbraw/zinc/09/35/64/343093564.db2.gz QQOGTJREOAHYMT-UHFFFAOYSA-N -1 0 190.176 0.574 10 0 in-vitro ACAERM C[S@](=O)C=C([O-])c1ccco1 31554814 343093671 /nfs/dbraw/zinc/09/36/71/343093671.db2.gz MBEAPRDDKXQFSA-LLVKDONJSA-N -1 0 172.205 0.841 10 0 ACAERM Cc1ccn(CCC(=O)[O-])c(=O)c1 31892617 343094174 /nfs/dbraw/zinc/09/41/74/343094174.db2.gz IZHRUUPBPQGBSJ-UHFFFAOYSA-N -1 0 181.191 0.631 10 0 ACAERM Cc1[nH]oc(=O)c1C(=O)[O-] 31740305 343094207 /nfs/dbraw/zinc/09/42/07/343094207.db2.gz DLTZWKIGBJLFLM-UHFFFAOYSA-N -1 0 143.098 0.387 10 0 ACAERM O=C1N=C[C@](F)(Cl)C(=O)[N-]1 32106403 343097660 /nfs/dbraw/zinc/09/76/60/343097660.db2.gz LBBAHNNWPKKOEL-SCSAIBSYSA-N -1 0 164.523 0.212 10 0 ACAERM Cc1ccc([C@H](N)C(=O)[O-])o1 32135169 343097724 /nfs/dbraw/zinc/09/77/24/343097724.db2.gz VNKYVIDSJGOJJI-LURJTMIESA-N -1 0 155.153 0.672 10 0 ACAERM Cc1ccc([C@@H](N)C(=O)[O-])o1 32135168 343097761 /nfs/dbraw/zinc/09/77/61/343097761.db2.gz VNKYVIDSJGOJJI-ZCFIWIBFSA-N -1 0 155.153 0.672 10 0 ACAERM O=C1N=C[C@@](F)(Cl)C(=O)[N-]1 32106401 343097777 /nfs/dbraw/zinc/09/77/77/343097777.db2.gz LBBAHNNWPKKOEL-BYPYZUCNSA-N -1 0 164.523 0.212 10 0 ACAERM O=C([O-])CCC(=O)c1ccc(=O)[nH]c1 32147064 343098247 /nfs/dbraw/zinc/09/82/47/343098247.db2.gz OMAJIMAYOJBLJF-UHFFFAOYSA-N -1 0 195.174 0.835 10 0 in-vitro ACAERM Cc1c(/C=C\C(=O)[O-])cnn1C 32206048 343100985 /nfs/dbraw/zinc/10/09/85/343100985.db2.gz CBOKTROFJZJRKQ-ARJAWSKDSA-N -1 0 166.180 0.826 10 0 ACAERM Cc1cccn(CCC(=O)[O-])c1=O 33513287 343105581 /nfs/dbraw/zinc/10/55/81/343105581.db2.gz YTQZFZGMOCQJHF-UHFFFAOYSA-N -1 0 181.191 0.631 10 0 ACAERM O=C([O-])[C@]1(O)CCNc2ccccc21 33834121 343106837 /nfs/dbraw/zinc/10/68/37/343106837.db2.gz XMBFPFCDVMKUIN-JTQLQIEISA-N -1 0 193.202 0.774 10 0 biogenic,in-vitro ACAERM O=C([O-])[C@@]1(O)CCNc2ccccc21 33834122 343107002 /nfs/dbraw/zinc/10/70/02/343107002.db2.gz XMBFPFCDVMKUIN-SNVBAGLBSA-N -1 0 193.202 0.774 10 0 ACAERM COC(=O)C1N=NC(C)=C1[O-] 33844684 343107192 /nfs/dbraw/zinc/10/71/92/343107192.db2.gz LJMLVVPAIGZSJY-UHFFFAOYSA-N -1 0 156.141 0.210 10 0 ACAERM Nc1nc[n-]c2nc(F)nc1-2 33966044 343108625 /nfs/dbraw/zinc/10/86/25/343108625.db2.gz MRZDHXLJHIMNOR-UHFFFAOYSA-N -1 0 153.120 0.074 10 0 ACAERM O=C([O-])C[C@@H]1CCC[C@H]2CC(=O)N[C@@H]12 34084933 343110115 /nfs/dbraw/zinc/11/01/15/343110115.db2.gz YEAWRGPCQQLIAW-MHYGZLNHSA-N -1 0 197.234 0.766 10 0 ACAERM O=C([O-])C[C@@H]1CCC[C@@H]2CC(=O)N[C@@H]12 34084931 343110175 /nfs/dbraw/zinc/11/01/75/343110175.db2.gz YEAWRGPCQQLIAW-MATHAZKKSA-N -1 0 197.234 0.766 10 0 ACAERM O=C([O-])C[C@@H]1CCC[C@@H]2CC(=O)N[C@H]12 34084925 343110244 /nfs/dbraw/zinc/11/02/44/343110244.db2.gz YEAWRGPCQQLIAW-FWWHASMVSA-N -1 0 197.234 0.766 10 0 ACAERM COC(=O)N1CCc2o[n-]c(=O)c2C1 34108746 343110615 /nfs/dbraw/zinc/11/06/15/343110615.db2.gz JDBXDPSGGDBSGB-UHFFFAOYSA-N -1 0 198.178 0.505 10 0 ACAERM O=C([O-])[C@H](Cc1c[nH]cn1)NCl 34156611 343112257 /nfs/dbraw/zinc/11/22/57/343112257.db2.gz ARNDBMMDZPKHMA-YFKPBYRVSA-N -1 0 189.602 0.149 10 0 ACAERM CC1(C)OC[C@@H](CC(=O)[O-])O1 34236046 343114265 /nfs/dbraw/zinc/11/42/65/343114265.db2.gz OIUZBDNWEHNDHO-RXMQYKEDSA-N -1 0 160.169 0.613 10 0 ACAERM O=C([O-])C(=O)Cc1nccs1 34268679 343115210 /nfs/dbraw/zinc/11/52/10/343115210.db2.gz YJIVKVSPMNNEPZ-UHFFFAOYSA-N -1 0 171.177 0.339 10 0 ACAERM C=CC(=O)OCCC[P@](=O)([O-])O 34303724 343116000 /nfs/dbraw/zinc/11/60/00/343116000.db2.gz WNYWRRLHDUIGOL-UHFFFAOYSA-N -1 0 194.123 0.283 10 0 ACAERM C[C@H](O)C[C@@H](C)C(=O)[O-] 34296064 343116037 /nfs/dbraw/zinc/11/60/37/343116037.db2.gz IOXPMKQXROCYFL-UHNVWZDZSA-N -1 0 132.159 0.478 10 0 ACAERM Cc1ccccc1-n1nn[n-]c1=O 34385262 343117795 /nfs/dbraw/zinc/11/77/95/343117795.db2.gz ODNNDAIPKSYBAT-UHFFFAOYSA-N -1 0 176.179 0.676 10 0 ACAERM Nc1cc(O)c(C(=O)[O-])c(F)c1 34370968 343117899 /nfs/dbraw/zinc/11/78/99/343117899.db2.gz OSPBHWJADWOOSU-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM C#CC[C@@H](C#N)C(=O)[O-] 34404900 343118146 /nfs/dbraw/zinc/11/81/46/343118146.db2.gz LLKWSCRKKHQWCN-YFKPBYRVSA-N -1 0 123.111 0.234 10 0 ACAERM C#CC[C@H](C#N)C(=O)[O-] 34404901 343118232 /nfs/dbraw/zinc/11/82/32/343118232.db2.gz LLKWSCRKKHQWCN-RXMQYKEDSA-N -1 0 123.111 0.234 10 0 ACAERM CSC(=S)N[C@@H](C)C(=O)[O-] 34413900 343118888 /nfs/dbraw/zinc/11/88/88/343118888.db2.gz HMGRQYDFKKGIGH-VKHMYHEASA-N -1 0 179.266 0.697 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])CC[C@@H]1C 34484425 343120198 /nfs/dbraw/zinc/12/01/98/343120198.db2.gz VNOZVFRXFWQORL-XNCJUZBTSA-N -1 0 171.196 0.376 10 0 ACAERM CC1(C)CCCN(C=O)[C@H]1C(=O)[O-] 34500410 343120442 /nfs/dbraw/zinc/12/04/42/343120442.db2.gz RNUUTJMUAQXUCK-ZETCQYMHSA-N -1 0 185.223 0.718 10 0 ACAERM CC1(C)CCCN(C=O)[C@@H]1C(=O)[O-] 34500407 343120503 /nfs/dbraw/zinc/12/05/03/343120503.db2.gz RNUUTJMUAQXUCK-SSDOTTSWSA-N -1 0 185.223 0.718 10 0 ACAERM Cc1cccc(=O)n1[O-] 34579105 343122473 /nfs/dbraw/zinc/12/24/73/343122473.db2.gz IEFRQNQEFHXQTF-UHFFFAOYSA-N -1 0 125.127 0.394 10 0 ACAERM O=C([O-])/C=C/C(=O)OCC(F)(F)F 34611740 343123484 /nfs/dbraw/zinc/12/34/84/343123484.db2.gz DMOCYKURYFDHHU-OWOJBTEDSA-N -1 0 198.096 0.733 10 0 ACAERM COC(=O)[C@H]1CCCC=C1C(=O)[O-] 34618546 343123722 /nfs/dbraw/zinc/12/37/22/343123722.db2.gz AHKUAFNWSYYWPI-ZETCQYMHSA-N -1 0 184.191 0.971 10 0 ACAERM COC(=O)c1nc(C)ccc1C(=O)[O-] 34627362 343124226 /nfs/dbraw/zinc/12/42/26/343124226.db2.gz HRHDLPNATLLLEH-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM CC1(c2n[nH]c(=O)[n-]2)CC1 34626163 343124273 /nfs/dbraw/zinc/12/42/73/343124273.db2.gz VBDLOFFDGZDIAC-UHFFFAOYSA-N -1 0 139.158 0.150 10 0 ACAERM Nc1ccccc1C[P@@](=O)([O-])O 34742691 343124398 /nfs/dbraw/zinc/12/43/98/343124398.db2.gz ATIWEMKUVSEBLD-UHFFFAOYSA-N -1 0 187.135 0.947 10 0 ACAERM COc1cc(O)ccc1[C@@H](O)C(=O)[O-] 34752723 343124852 /nfs/dbraw/zinc/12/48/52/343124852.db2.gz SZLDNPIRNBHYNC-MRVPVSSYSA-N -1 0 198.174 0.519 10 0 ACAERM COc1cc(O)ccc1[C@H](O)C(=O)[O-] 34752722 343124869 /nfs/dbraw/zinc/12/48/69/343124869.db2.gz SZLDNPIRNBHYNC-QMMMGPOBSA-N -1 0 198.174 0.519 10 0 ACAERM CC(C)Cc1nnc(CC(=O)[O-])[nH]1 34924626 343125663 /nfs/dbraw/zinc/12/56/63/343125663.db2.gz AKYHJWXAIQMKFY-UHFFFAOYSA-N -1 0 183.211 0.630 10 0 ACAERM Cc1cc(C)n([C@H](C)C(=O)[O-])c(=O)n1 34925888 343125973 /nfs/dbraw/zinc/12/59/73/343125973.db2.gz QUEUCTPVSXQUPM-SSDOTTSWSA-N -1 0 196.206 0.506 10 0 ACAERM CC(C)[C@H](C)N1C(=O)[N-]C(=O)C1=O 34974607 343126626 /nfs/dbraw/zinc/12/66/26/343126626.db2.gz DNGJZRAADANHCW-YFKPBYRVSA-N -1 0 184.195 0.109 10 0 ACAERM CC(C)[C@@H](C)N1C(=O)[N-]C(=O)C1=O 34974605 343126651 /nfs/dbraw/zinc/12/66/51/343126651.db2.gz DNGJZRAADANHCW-RXMQYKEDSA-N -1 0 184.195 0.109 10 0 ACAERM CC(C)OCCn1cc(C(=O)[O-])nn1 34973685 343126704 /nfs/dbraw/zinc/12/67/04/343126704.db2.gz JRCBKEBGONRCSK-UHFFFAOYSA-N -1 0 199.210 0.401 10 0 ACAERM CCC(C)(C)N1C(=O)[N-]C(=O)C1=O 34974604 343126738 /nfs/dbraw/zinc/12/67/38/343126738.db2.gz SYENHIFHHHTOIG-UHFFFAOYSA-N -1 0 184.195 0.253 10 0 ACAERM CCC(CC)Nc1n[nH]c(=O)[n-]c1=O 35179831 343129311 /nfs/dbraw/zinc/12/93/11/343129311.db2.gz HLZXELICJDDESX-UHFFFAOYSA-N -1 0 198.226 0.059 10 0 ACAERM Cc1ccc(CNC(=O)C(=O)[O-])o1 35260771 343130701 /nfs/dbraw/zinc/13/07/01/343130701.db2.gz JCKBXTMBHNJGJW-UHFFFAOYSA-N -1 0 183.163 0.289 10 0 ACAERM CN(Cc1ccco1)C(=O)C(=O)[O-] 35260754 343130824 /nfs/dbraw/zinc/13/08/24/343130824.db2.gz MVHVHKNQKUCNBB-UHFFFAOYSA-N -1 0 183.163 0.323 10 0 ACAERM CCCCCN(C)C(=O)C(=O)[O-] 35260756 343130961 /nfs/dbraw/zinc/13/09/61/343130961.db2.gz HMHCXXLCJGIRHI-UHFFFAOYSA-N -1 0 173.212 0.720 10 0 ACAERM Cc1cc(NC(=O)C(=O)[O-])on1 35320572 343131619 /nfs/dbraw/zinc/13/16/19/343131619.db2.gz WFTNSXUCBQFGQP-UHFFFAOYSA-N -1 0 170.124 0.006 10 0 ACAERM CC1CCC(NC(=O)C(=O)[O-])CC1 35320645 343131816 /nfs/dbraw/zinc/13/18/16/343131816.db2.gz QLOBCJNLNQMZAP-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM CNC(=O)c1ccc(C(=O)[O-])c(C)n1 35347867 343131997 /nfs/dbraw/zinc/13/19/97/343131997.db2.gz QZSJGDZRVMOFRZ-UHFFFAOYSA-N -1 0 194.190 0.448 10 0 ACAERM Cc1nc(C(N)=O)ccc1C(=O)[O-] 35347888 343132203 /nfs/dbraw/zinc/13/22/03/343132203.db2.gz YTZJWJOGAGNQFO-UHFFFAOYSA-N -1 0 180.163 0.187 10 0 ACAERM C[C@H](C(=O)[O-])N1C(=O)CCCCC1=O 35323272 343132266 /nfs/dbraw/zinc/13/22/66/343132266.db2.gz RBJBUPVTDISHBQ-ZCFIWIBFSA-N -1 0 199.206 0.389 10 0 ACAERM CNC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] 35721150 343137080 /nfs/dbraw/zinc/13/70/80/343137080.db2.gz HONZCNLXHGSMAR-BQBZGAKWSA-N -1 0 183.207 0.399 10 0 ACAERM CNC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] 35721151 343137091 /nfs/dbraw/zinc/13/70/91/343137091.db2.gz HONZCNLXHGSMAR-RNFRBKRXSA-N -1 0 183.207 0.399 10 0 ACAERM CNC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] 35721152 343137195 /nfs/dbraw/zinc/13/71/95/343137195.db2.gz HONZCNLXHGSMAR-NKWVEPMBSA-N -1 0 183.207 0.399 10 0 ACAERM CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] 35721149 343137353 /nfs/dbraw/zinc/13/73/53/343137353.db2.gz HONZCNLXHGSMAR-RQJHMYQMSA-N -1 0 183.207 0.399 10 0 ACAERM CNC(=O)CC1(C(=O)[O-])CCCC1 35721146 343137370 /nfs/dbraw/zinc/13/73/70/343137370.db2.gz BROXHAPOMIWAPM-UHFFFAOYSA-N -1 0 185.223 0.768 10 0 ACAERM C[C@H]1COCCN1[C@@H](C)C(=O)[O-] 35777260 343139109 /nfs/dbraw/zinc/13/91/09/343139109.db2.gz SBZTUIFXGHAYSO-BQBZGAKWSA-N -1 0 173.212 0.180 10 0 ACAERM CC1(C)OC(=O)/C(=C/C(=O)[O-])O1 35975672 343140118 /nfs/dbraw/zinc/14/01/18/343140118.db2.gz YVPQVDVWOGWULH-ARJAWSKDSA-N -1 0 172.136 0.264 10 0 ACAERM CC[C@H]1COCCN1[C@@H](C)C(=O)[O-] 36327123 343143913 /nfs/dbraw/zinc/14/39/13/343143913.db2.gz XPHBRWRKQXGQGU-YUMQZZPRSA-N -1 0 187.239 0.570 10 0 ACAERM CC[C@@H]1COCCN1[C@@H](C)C(=O)[O-] 36327122 343143937 /nfs/dbraw/zinc/14/39/37/343143937.db2.gz XPHBRWRKQXGQGU-JGVFFNPUSA-N -1 0 187.239 0.570 10 0 ACAERM COc1cccc([C@@H](O)C(=O)[O-])c1O 36438547 343145702 /nfs/dbraw/zinc/14/57/02/343145702.db2.gz SYMPFBURZFGXAS-MRVPVSSYSA-N -1 0 198.174 0.519 10 0 ACAERM COc1cccc([C@H](O)C(=O)[O-])c1O 36438546 343145758 /nfs/dbraw/zinc/14/57/58/343145758.db2.gz SYMPFBURZFGXAS-QMMMGPOBSA-N -1 0 198.174 0.519 10 0 ACAERM Cc1n[nH]c(C)c1NC(=O)C(=O)[O-] 36736610 343148706 /nfs/dbraw/zinc/14/87/06/343148706.db2.gz NWFGXRHYVANRCN-UHFFFAOYSA-N -1 0 183.167 0.050 10 0 ACAERM C[C@H](C(=O)[O-])S(=O)(=O)C(F)F 36819352 343150602 /nfs/dbraw/zinc/15/06/02/343150602.db2.gz VSODGGNHFRYSNX-UWTATZPHSA-N -1 0 188.151 0.097 10 0 ACAERM C[C@H]1CC[C@](O)(C(=O)[O-])C1 36896198 343153283 /nfs/dbraw/zinc/15/32/83/343153283.db2.gz NXWMIGTZFKNLIT-CAHLUQPWSA-N -1 0 144.170 0.622 10 0 ACAERM CCC(CC)N1C(=O)[N-]C(=O)C1=O 36927269 343154643 /nfs/dbraw/zinc/15/46/43/343154643.db2.gz YGZUSJFATPXDSZ-UHFFFAOYSA-N -1 0 184.195 0.253 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])N1CCNC1=O 36960410 343156298 /nfs/dbraw/zinc/15/62/98/343156298.db2.gz KKNWTAOMLXGEKF-LURJTMIESA-N -1 0 186.211 0.121 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N1CCNC1=O 36960412 343156437 /nfs/dbraw/zinc/15/64/37/343156437.db2.gz KKNWTAOMLXGEKF-ZCFIWIBFSA-N -1 0 186.211 0.121 10 0 ACAERM CC1=CC(=O)N([C@@H](C)CC(=O)[O-])C1=O 36978903 343156648 /nfs/dbraw/zinc/15/66/48/343156648.db2.gz ZBOWREPSBQOJFI-LURJTMIESA-N -1 0 197.190 0.165 10 0 ACAERM CC1=CC(=O)N([C@H](C)CC(=O)[O-])C1=O 36978905 343156834 /nfs/dbraw/zinc/15/68/34/343156834.db2.gz ZBOWREPSBQOJFI-ZCFIWIBFSA-N -1 0 197.190 0.165 10 0 ACAERM Cc1ccc(CC(=O)C(=O)[O-])o1 37115658 343160374 /nfs/dbraw/zinc/16/03/74/343160374.db2.gz HNYLFGDSNRSBNC-UHFFFAOYSA-N -1 0 168.148 0.784 10 0 ACAERM CCc1cc(C(=O)[O-])n2ncnc2n1 37288903 343165411 /nfs/dbraw/zinc/16/54/11/343165411.db2.gz YPBHERHCUCIXKU-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM CN(C)[C@](C)(C(=O)[O-])c1ccccn1 37357872 343166359 /nfs/dbraw/zinc/16/63/59/343166359.db2.gz JAMGUYQMDBBDNN-JTQLQIEISA-N -1 0 194.234 0.943 10 0 ACAERM CN(C)[C@@](C)(C(=O)[O-])c1ccccn1 37357869 343166498 /nfs/dbraw/zinc/16/64/98/343166498.db2.gz JAMGUYQMDBBDNN-SNVBAGLBSA-N -1 0 194.234 0.943 10 0 ACAERM CC[C@H](C(=O)[O-])N1CCOC[C@@H]1C 37374537 343166509 /nfs/dbraw/zinc/16/65/09/343166509.db2.gz UKRPHXBIPNDJPF-JGVFFNPUSA-N -1 0 187.239 0.570 10 0 ACAERM C[C@H](CC(=O)[O-])N1C(=O)CCCC1=O 37453854 343168815 /nfs/dbraw/zinc/16/88/15/343168815.db2.gz DLWIEDDJMDMJIM-ZCFIWIBFSA-N -1 0 199.206 0.389 10 0 ACAERM C[C@H]1CCCN1C(=O)NCC(=O)[O-] 37912502 343181074 /nfs/dbraw/zinc/18/10/74/343181074.db2.gz JUZJVDJATDHYEM-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM CC[S@@](=O)[C@H](C)C(=O)[O-] 37922483 343181431 /nfs/dbraw/zinc/18/14/31/343181431.db2.gz KWCBDAZJSUJPSA-MOFOKWOHSA-N -1 0 150.199 0.228 10 0 ACAERM C[C@H](C(=O)[O-])[S@@](=O)C(F)F 37922750 343181506 /nfs/dbraw/zinc/18/15/06/343181506.db2.gz KCXICUPDJBASTP-LRQHDJKPSA-N -1 0 172.152 0.431 10 0 ACAERM CC(C)[S@@](=O)[C@@H](C)C(=O)[O-] 37922389 343181563 /nfs/dbraw/zinc/18/15/63/343181563.db2.gz WOGVJDUGIGBZBV-RRAGMBSWSA-N -1 0 164.226 0.617 10 0 ACAERM C[C@H](C(=O)[O-])[S@](=O)C(F)F 37922752 343181645 /nfs/dbraw/zinc/18/16/45/343181645.db2.gz KCXICUPDJBASTP-ZDGPIUJSSA-N -1 0 172.152 0.431 10 0 ACAERM CC[S@](=O)[C@H](C)C(=O)[O-] 37922484 343181665 /nfs/dbraw/zinc/18/16/65/343181665.db2.gz KWCBDAZJSUJPSA-ALFREKQPSA-N -1 0 150.199 0.228 10 0 ACAERM CC[S@](=O)[C@@H](C)C(=O)[O-] 37922482 343181704 /nfs/dbraw/zinc/18/17/04/343181704.db2.gz KWCBDAZJSUJPSA-AJAUBTJJSA-N -1 0 150.199 0.228 10 0 ACAERM C[C@H](C(=O)[O-])[S@@](=O)C(F)(F)F 37922746 343181718 /nfs/dbraw/zinc/18/17/18/343181718.db2.gz LCZOPIGPCKOORP-IEYTZKQNSA-N -1 0 190.142 0.728 10 0 ACAERM Cc1nn(C)c(C)c1-c1noc(=O)[n-]1 37926846 343182112 /nfs/dbraw/zinc/18/21/12/343182112.db2.gz DQPJHLSFNPTYEY-UHFFFAOYSA-N -1 0 194.194 0.793 10 0 ACAERM CC[C@H](C(=O)[O-])N1C(=O)C[C@H](C)C1=O 38051867 343183538 /nfs/dbraw/zinc/18/35/38/343183538.db2.gz DLORPKLOXFCXSZ-NTSWFWBYSA-N -1 0 199.206 0.245 10 0 ACAERM COC(=O)C(N)=C([O-])c1cccs1 38327673 343187280 /nfs/dbraw/zinc/18/72/80/343187280.db2.gz VQABBKOGKXGNSO-LURJTMIESA-N -1 0 199.231 0.431 10 0 ACAERM COC(=O)C(N)=C([O-])c1cccs1 38327672 343187471 /nfs/dbraw/zinc/18/74/71/343187471.db2.gz VQABBKOGKXGNSO-ZCFIWIBFSA-N -1 0 199.231 0.431 10 0 ACAERM CCN/C=C/C(=O)[O-] 38409844 343188236 /nfs/dbraw/zinc/18/82/36/343188236.db2.gz LBNIDYNHCRRBFK-ONEGZZNKSA-N -1 0 115.132 0.194 10 0 ACAERM O=C([O-])c1ncc(CO)s1 38540805 343189373 /nfs/dbraw/zinc/18/93/73/343189373.db2.gz JHEMMZHOQVGIBO-UHFFFAOYSA-N -1 0 159.166 0.334 10 0 ACAERM Cn1[n-]c(-c2cccnc2)cc1=O 38810309 343190993 /nfs/dbraw/zinc/19/09/93/343190993.db2.gz GHTNDVGAVAZYDT-UHFFFAOYSA-N -1 0 175.191 0.648 10 0 ACAERM CC1(C[C@@H](O)C(=O)[O-])CC1 38843203 343191015 /nfs/dbraw/zinc/19/10/15/343191015.db2.gz NFAYYSFVQYVYCQ-RXMQYKEDSA-N -1 0 144.170 0.622 10 0 ACAERM Cc1cccc([O-])c1S(N)(=O)=O 38843578 343191116 /nfs/dbraw/zinc/19/11/16/343191116.db2.gz NBPPFCOVAKZVCC-UHFFFAOYSA-N -1 0 187.220 0.348 10 0 ACAERM Nc1ccc(O)c(CC(=O)[O-])c1 38916133 343192279 /nfs/dbraw/zinc/19/22/79/343192279.db2.gz HWYIUXHDSGAHNR-UHFFFAOYSA-N -1 0 167.164 0.602 10 0 ACAERM CNc1ccc(C(=O)[O-])c(OC)n1 39017790 343192948 /nfs/dbraw/zinc/19/29/48/343192948.db2.gz YFBKFDUJSVAAOC-UHFFFAOYSA-N -1 0 182.179 0.830 10 0 ACAERM Cc1cncc(O)c1C=O 39051430 343193674 /nfs/dbraw/zinc/19/36/74/343193674.db2.gz DDRQBCLXYFVEJV-UHFFFAOYSA-N -1 0 137.138 0.908 10 0 ACAERM CCc1cncc(C(=O)[O-])n1 39057603 343194653 /nfs/dbraw/zinc/19/46/53/343194653.db2.gz YFOUKQXHDANAEL-UHFFFAOYSA-N -1 0 152.153 0.737 10 0 ACAERM CC1(C)SC=N[C@H]1C(=O)[O-] 39058095 343194658 /nfs/dbraw/zinc/19/46/58/343194658.db2.gz XDVGRAMYSBFGIA-BYPYZUCNSA-N -1 0 159.210 0.993 10 0 ACAERM CC1(C)SC=N[C@@H]1C(=O)[O-] 39058096 343194662 /nfs/dbraw/zinc/19/46/62/343194662.db2.gz XDVGRAMYSBFGIA-SCSAIBSYSA-N -1 0 159.210 0.993 10 0 ACAERM CC(C)c1nc(C(=O)[O-])no1 39057847 343194695 /nfs/dbraw/zinc/19/46/95/343194695.db2.gz OUZIBENCYFOGIY-UHFFFAOYSA-N -1 0 156.141 0.891 10 0 ACAERM CC1=N[C@H](C(=O)[O-])[C@@H](C)S1 39058092 343194723 /nfs/dbraw/zinc/19/47/23/343194723.db2.gz NRWGEFIRYQENCZ-WUJLRWPWSA-N -1 0 159.210 0.993 10 0 ACAERM CC1=NC(C(=O)[O-])=CN[C@H]1C 39057727 343194761 /nfs/dbraw/zinc/19/47/61/343194761.db2.gz FBLPGKDJLXLMFF-BYPYZUCNSA-N -1 0 154.169 0.365 10 0 ACAERM CC1=NC[C@@H](C(=O)[O-])N=C1C 39057729 343194792 /nfs/dbraw/zinc/19/47/92/343194792.db2.gz JQJUCHCCOPTAKV-LURJTMIESA-N -1 0 154.169 0.375 10 0 ACAERM Cc1ccc(S(N)(=O)=O)c([O-])c1 39054036 343194812 /nfs/dbraw/zinc/19/48/12/343194812.db2.gz WXBVWQGQKAOBCZ-UHFFFAOYSA-N -1 0 187.220 0.348 10 0 ACAERM CC1=NC[C@H](C(=O)[O-])N=C1C 39057728 343194851 /nfs/dbraw/zinc/19/48/51/343194851.db2.gz JQJUCHCCOPTAKV-ZCFIWIBFSA-N -1 0 154.169 0.375 10 0 ACAERM Cc1ccc[n+]([O-])c1C(=O)[O-] 39057673 343194853 /nfs/dbraw/zinc/19/48/53/343194853.db2.gz GWTAIBYPPWDZJW-UHFFFAOYSA-N -1 0 153.137 0.327 10 0 in-vitro ACAERM CC1=NC(C(=O)[O-])=CN[C@@H]1C 39057726 343194879 /nfs/dbraw/zinc/19/48/79/343194879.db2.gz FBLPGKDJLXLMFF-SCSAIBSYSA-N -1 0 154.169 0.365 10 0 ACAERM N#C[N-]C(=O)C1CCCC1 39063640 343195338 /nfs/dbraw/zinc/19/53/38/343195338.db2.gz KQQJCRMTLZNHPI-UHFFFAOYSA-N -1 0 138.170 0.774 10 0 ACAERM C[C@H]1S[C@H](C(=O)[O-])CC1=O 39066959 343195852 /nfs/dbraw/zinc/19/58/52/343195852.db2.gz GGYOOAUIBHYUIU-WUJLRWPWSA-N -1 0 160.194 0.534 10 0 ACAERM C[C@H]1N=C(C(=O)[O-])CS1 39065754 343195990 /nfs/dbraw/zinc/19/59/90/343195990.db2.gz ZLIIRNPLAXTDEB-VKHMYHEASA-N -1 0 145.183 0.605 10 0 ACAERM CN(C)c1n[n-]ccc1=O 39078502 343196556 /nfs/dbraw/zinc/19/65/56/343196556.db2.gz OXUJOXLRORPZNQ-UHFFFAOYSA-N -1 0 139.158 0.248 10 0 ACAERM Cc1cnc2n1CC(C(=O)[O-])=C2 39082008 343197040 /nfs/dbraw/zinc/19/70/40/343197040.db2.gz QRJNMGVKBRGGRX-UHFFFAOYSA-N -1 0 164.164 0.673 10 0 ACAERM Cc1c(/C=C\C(=O)[O-])ncn1C 39082232 343197137 /nfs/dbraw/zinc/19/71/37/343197137.db2.gz GQRPTVWGOHAYRB-ARJAWSKDSA-N -1 0 166.180 0.826 10 0 ACAERM Cc1nc(C(=O)[O-])c2c(c1N)COC2 39083989 343197382 /nfs/dbraw/zinc/19/73/82/343197382.db2.gz ALRKKERPHRTTNB-UHFFFAOYSA-N -1 0 194.190 0.701 10 0 ACAERM CN(C)NNc1ccc(C(=O)[O-])cc1 39082861 343197423 /nfs/dbraw/zinc/19/74/23/343197423.db2.gz WUEGCKAIGKSOCK-UHFFFAOYSA-N -1 0 195.222 0.778 10 0 ACAERM CN(C)c1c(N)cc(C(=O)[O-])cc1N 39082920 343197433 /nfs/dbraw/zinc/19/74/33/343197433.db2.gz ZMWRKPGCMAXNRM-UHFFFAOYSA-N -1 0 195.222 0.615 10 0 ACAERM CNC(=O)c1c(N)cccc1C(=O)[O-] 39083967 343197458 /nfs/dbraw/zinc/19/74/58/343197458.db2.gz BMCFMKVVFVSJPS-UHFFFAOYSA-N -1 0 194.190 0.327 10 0 ACAERM Cc1ncnc(C(=O)[O-])c1N 39090960 343198162 /nfs/dbraw/zinc/19/81/62/343198162.db2.gz IPRGGOSSIOGGGR-UHFFFAOYSA-N -1 0 153.141 0.065 10 0 ACAERM Cc1cc(C(=O)[O-])c(N)nn1 39123653 343202503 /nfs/dbraw/zinc/20/25/03/343202503.db2.gz ZRONTOXPRXDSGE-UHFFFAOYSA-N -1 0 153.141 0.065 10 0 ACAERM CNC(=O)c1cccc(F)c1[O-] 39127902 343203131 /nfs/dbraw/zinc/20/31/31/343203131.db2.gz AKEBREZDPBRQKP-UHFFFAOYSA-N -1 0 169.155 0.891 10 0 ACAERM CC(C)[C@](C)(C(N)=O)C(=O)[O-] 39135525 343203955 /nfs/dbraw/zinc/20/39/55/343203955.db2.gz UZDCGZBMZCSBAN-SSDOTTSWSA-N -1 0 159.185 0.219 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)C(C)=O 39135917 343203998 /nfs/dbraw/zinc/20/39/98/343203998.db2.gz KEALYGUYGRVYQL-ZCFIWIBFSA-N -1 0 159.185 0.328 10 0 ACAERM Cc1[nH][n-]c2c(C)oc(=O)c1-2 39136884 343204419 /nfs/dbraw/zinc/20/44/19/343204419.db2.gz JEUSJRJOBDZQMR-BYPYZUCNSA-N -1 0 152.153 0.950 10 0 ACAERM Cc1[nH][n-]c2c(C)oc(=O)c1-2 39136885 343204512 /nfs/dbraw/zinc/20/45/12/343204512.db2.gz JEUSJRJOBDZQMR-SCSAIBSYSA-N -1 0 152.153 0.950 10 0 ACAERM Cc1cc(O)c(C(=O)[O-])c(=O)o1 39188728 343205464 /nfs/dbraw/zinc/20/54/64/343205464.db2.gz ZBSSJMPQEWMZIR-UHFFFAOYSA-N -1 0 170.120 0.352 10 0 ACAERM CC1(C(=O)[O-])OCCCO1 39212387 343206422 /nfs/dbraw/zinc/20/64/22/343206422.db2.gz CDXFQIWVEFLCLY-UHFFFAOYSA-N -1 0 146.142 0.224 10 0 ACAERM CCn1c(OC)n[n-]c1=S 39225345 343207075 /nfs/dbraw/zinc/20/70/75/343207075.db2.gz VIYGBRPZHSVKPI-UHFFFAOYSA-N -1 0 159.214 0.969 10 0 ACAERM CCn1ccc(=O)c(C(=O)[O-])c1 39255840 343208780 /nfs/dbraw/zinc/20/87/80/343208780.db2.gz BPMWQCNFTSZLDI-UHFFFAOYSA-N -1 0 167.164 0.566 10 0 ACAERM CCc1c([O-])[nH]c(=O)n(CC)c1=O 39284985 343209886 /nfs/dbraw/zinc/20/98/86/343209886.db2.gz URXNXYAMJHIHIL-UHFFFAOYSA-N -1 0 184.195 0.237 10 0 ACAERM CC(C)OCc1n[nH]c(CC(=O)[O-])n1 39288542 343210027 /nfs/dbraw/zinc/21/00/27/343210027.db2.gz JHXNMEVKAAVDOM-UHFFFAOYSA-N -1 0 199.210 0.357 10 0 ACAERM O=C1[N-]C(=O)[C@H](c2nccs2)O1 39382380 343211597 /nfs/dbraw/zinc/21/15/97/343211597.db2.gz WMUNOSXSZVBNRM-GSVOUGTGSA-N -1 0 184.176 0.451 10 0 ACAERM Nc1nc(F)ccc1C(=O)[O-] 39409137 343212135 /nfs/dbraw/zinc/21/21/35/343212135.db2.gz OTBJEALSRAEIEH-UHFFFAOYSA-N -1 0 156.116 0.501 10 0 ACAERM O=c1cc(Cl)nc2[n-]cnn12 39651373 343213598 /nfs/dbraw/zinc/21/35/98/343213598.db2.gz KFVFZWYRJUQTGZ-UHFFFAOYSA-N -1 0 170.559 0.483 10 0 ACAERM CC(C)(C)C(=O)[C@@H](N)C(=O)[O-] 39932498 343213980 /nfs/dbraw/zinc/21/39/80/343213980.db2.gz HHCLTEIIONAADI-SCSAIBSYSA-N -1 0 159.185 0.014 10 0 ACAERM CC(C)(C)C(=O)[C@H](N)C(=O)[O-] 39932497 343214110 /nfs/dbraw/zinc/21/41/10/343214110.db2.gz HHCLTEIIONAADI-BYPYZUCNSA-N -1 0 159.185 0.014 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 40217368 343215604 /nfs/dbraw/zinc/21/56/04/343215604.db2.gz UBBSCUBPTFFFEU-NTSWFWBYSA-N -1 0 192.236 0.142 10 0 ACAERM CNC(=O)N1CCCC[C@@H]1C(=O)[O-] 40530219 343219805 /nfs/dbraw/zinc/21/98/05/343219805.db2.gz JNLDWLDFNUZMQY-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM CC1=NC(=O)[C@H](CC(=O)[O-])CS1 40542016 343220040 /nfs/dbraw/zinc/22/00/40/343220040.db2.gz XZWCKKJZNBBJSJ-RXMQYKEDSA-N -1 0 187.220 0.769 10 0 ACAERM CCc1ncc(C(=O)[O-])c(N)n1 40543692 343220079 /nfs/dbraw/zinc/22/00/79/343220079.db2.gz WJZKWAJNRLKOEH-UHFFFAOYSA-N -1 0 167.168 0.319 10 0 ACAERM CCc1noc(CC(=O)[O-])n1 40546546 343220085 /nfs/dbraw/zinc/22/00/85/343220085.db2.gz DGELMPZMKQFCKF-UHFFFAOYSA-N -1 0 156.141 0.259 10 0 ACAERM CC(C)c1ncc(C(=O)[O-])c(N)n1 40543694 343220198 /nfs/dbraw/zinc/22/01/98/343220198.db2.gz DXIZAKKRKCPAJW-UHFFFAOYSA-N -1 0 181.195 0.880 10 0 ACAERM C[C@H](NC(=O)Nc1cn[nH]c1)C(=O)[O-] 40577465 343220204 /nfs/dbraw/zinc/22/02/04/343220204.db2.gz LHORGISPVSKLBH-BYPYZUCNSA-N -1 0 198.182 0.004 10 0 ACAERM CC1=NC(=O)[C@@H](CC(=O)[O-])CS1 40542018 343220209 /nfs/dbraw/zinc/22/02/09/343220209.db2.gz XZWCKKJZNBBJSJ-YFKPBYRVSA-N -1 0 187.220 0.769 10 0 ACAERM Cc1nc2c(cnn2C)cc1C(=O)[O-] 40543743 343220332 /nfs/dbraw/zinc/22/03/32/343220332.db2.gz ZXIQOLBTOXCPJT-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM Cc1c(C(=O)[O-])cn2nc[nH]c(=O)c12 40710684 343221201 /nfs/dbraw/zinc/22/12/01/343221201.db2.gz SUEOMVYNPBJIDY-UHFFFAOYSA-N -1 0 193.162 0.029 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cccc(O)c1 40733772 343222610 /nfs/dbraw/zinc/22/26/10/343222610.db2.gz VZDMECBNNHZAIL-SECBINFHSA-N -1 0 182.175 0.684 10 0 ACAERM O=C([O-])[C@]1(O)CCOc2ccccc21 40734251 343222646 /nfs/dbraw/zinc/22/26/46/343222646.db2.gz IEFLPMXDZDUQBZ-JTQLQIEISA-N -1 0 194.186 0.741 10 0 ACAERM C[C@](O)(C(=O)[O-])c1ccncc1 40733809 343222737 /nfs/dbraw/zinc/22/27/37/343222737.db2.gz BDJGTPITNGZBLT-MRVPVSSYSA-N -1 0 167.164 0.374 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cccnc1 40733706 343222801 /nfs/dbraw/zinc/22/28/01/343222801.db2.gz FGQVMEMROBCJMD-QMMMGPOBSA-N -1 0 167.164 0.374 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cccnc1 40733703 343222829 /nfs/dbraw/zinc/22/28/29/343222829.db2.gz FGQVMEMROBCJMD-MRVPVSSYSA-N -1 0 167.164 0.374 10 0 ACAERM O=C([O-])[C@@]1(O)CCOc2ccccc21 40734254 343222849 /nfs/dbraw/zinc/22/28/49/343222849.db2.gz IEFLPMXDZDUQBZ-SNVBAGLBSA-N -1 0 194.186 0.741 10 0 ACAERM O=C([O-])[C@]1(O)COc2cc(O)ccc21 40733649 343222859 /nfs/dbraw/zinc/22/28/59/343222859.db2.gz NNTUOCZLQYHPPC-VIFPVBQESA-N -1 0 196.158 0.057 10 0 ACAERM O=C([O-])[C@@]1(O)COc2cc(O)ccc21 40733646 343222870 /nfs/dbraw/zinc/22/28/70/343222870.db2.gz NNTUOCZLQYHPPC-SECBINFHSA-N -1 0 196.158 0.057 10 0 ACAERM C[C@@H]1CC(=O)N(C(C)(C)C(=O)[O-])C1=O 40910922 343223950 /nfs/dbraw/zinc/22/39/50/343223950.db2.gz OGGMHFMEMWJMGN-RXMQYKEDSA-N -1 0 199.206 0.245 10 0 ACAERM CC1=CC(=O)N(C(C)(C)C(=O)[O-])C1=O 40910893 343223952 /nfs/dbraw/zinc/22/39/52/343223952.db2.gz CMCPNHUXVVQJPR-UHFFFAOYSA-N -1 0 197.190 0.165 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[S@](C)=O 40960291 343225000 /nfs/dbraw/zinc/22/50/00/343225000.db2.gz WQWJJCCJELGZQH-XUOSJQGZSA-N -1 0 164.226 0.474 10 0 ACAERM C[C@H](CC(=O)[O-])[S@](C)=O 40960390 343225029 /nfs/dbraw/zinc/22/50/29/343225029.db2.gz CVBYJYJTLKFMFV-ALFREKQPSA-N -1 0 150.199 0.228 10 0 ACAERM CC[C@H](C(=O)[O-])[S@@](=O)CC 40957598 343225098 /nfs/dbraw/zinc/22/50/98/343225098.db2.gz WRZKDHRLDPKARN-GPXNAGAYSA-N -1 0 164.226 0.618 10 0 ACAERM CC(C)[C@H](C(=O)[O-])[S@](C)=O 40960294 343225235 /nfs/dbraw/zinc/22/52/35/343225235.db2.gz WQWJJCCJELGZQH-GPXNAGAYSA-N -1 0 164.226 0.474 10 0 ACAERM CC[S@@](=O)[C@H](C)CC(=O)[O-] 40957559 343225280 /nfs/dbraw/zinc/22/52/80/343225280.db2.gz OLUAKQVVPVSKHV-FWOIEVBISA-N -1 0 164.226 0.618 10 0 ACAERM CC[S@@](=O)[C@@H](C)CC(=O)[O-] 40957553 343225296 /nfs/dbraw/zinc/22/52/96/343225296.db2.gz OLUAKQVVPVSKHV-RRAGMBSWSA-N -1 0 164.226 0.618 10 0 ACAERM CC[S@](=O)[C@@H](C)CC(=O)[O-] 40957556 343225311 /nfs/dbraw/zinc/22/53/11/343225311.db2.gz OLUAKQVVPVSKHV-XUOSJQGZSA-N -1 0 164.226 0.618 10 0 ACAERM C[C@H]1CCC[C@](NC=O)(C(=O)[O-])C1 41034705 343225435 /nfs/dbraw/zinc/22/54/35/343225435.db2.gz GSHFVOGQGAUQEE-IONNQARKSA-N -1 0 185.223 0.766 10 0 ACAERM Cc1nc(C)n([C@H](C)C(=O)[O-])n1 41042352 343226239 /nfs/dbraw/zinc/22/62/39/343226239.db2.gz LNRMTFSJEQAORR-SCSAIBSYSA-N -1 0 169.184 0.541 10 0 ACAERM Cc1nc(C)n([C@@H](C)C(=O)[O-])n1 41042351 343226425 /nfs/dbraw/zinc/22/64/25/343226425.db2.gz LNRMTFSJEQAORR-BYPYZUCNSA-N -1 0 169.184 0.541 10 0 ACAERM CCn1cc(N)cc1C(=O)[O-] 41046812 343227259 /nfs/dbraw/zinc/22/72/59/343227259.db2.gz BASUGFZZZLKMQH-UHFFFAOYSA-N -1 0 154.169 0.788 10 0 ACAERM CCC(CC)[C@H](O)C(=O)[O-] 41049975 343227651 /nfs/dbraw/zinc/22/76/51/343227651.db2.gz MBJNVIFBWMTUSE-LURJTMIESA-N -1 0 146.186 0.868 10 0 ACAERM CC[C@H](C(=O)[O-])N1CCCOC1=O 41054580 343228412 /nfs/dbraw/zinc/22/84/12/343228412.db2.gz QPKBWFQBDCAAAB-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM C[C@H](CC(=O)[O-])N1CCCOC1=O 41054578 343228419 /nfs/dbraw/zinc/22/84/19/343228419.db2.gz HSFLDQIZUJXMGD-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM C[C@H](C(=O)[O-])N1CCCOC1=O 41054570 343228435 /nfs/dbraw/zinc/22/84/35/343228435.db2.gz BWOLHCPFIRYFBV-RXMQYKEDSA-N -1 0 173.168 0.302 10 0 ACAERM Cc1nnc([C@H]2C[C@@H]2C(=O)[O-])[nH]1 41063005 343230442 /nfs/dbraw/zinc/23/04/42/343230442.db2.gz WMGVBPFLUBYXON-WHFBIAKZSA-N -1 0 167.168 0.301 10 0 ACAERM Cc1nnc([C@@H]2C[C@@H]2C(=O)[O-])[nH]1 41063004 343230471 /nfs/dbraw/zinc/23/04/71/343230471.db2.gz WMGVBPFLUBYXON-UHNVWZDZSA-N -1 0 167.168 0.301 10 0 ACAERM CCc1nnc([C@H]2C[C@@H]2C(=O)[O-])[nH]1 41062927 343230501 /nfs/dbraw/zinc/23/05/01/343230501.db2.gz VUANPOLPJBNKBR-WHFBIAKZSA-N -1 0 181.195 0.555 10 0 ACAERM CCc1nnc([C@@H]2C[C@H]2C(=O)[O-])[nH]1 41062928 343230525 /nfs/dbraw/zinc/23/05/25/343230525.db2.gz VUANPOLPJBNKBR-RFZPGFLSSA-N -1 0 181.195 0.555 10 0 ACAERM CCc1nnc([C@@H]2C[C@@H]2C(=O)[O-])[nH]1 41062926 343230635 /nfs/dbraw/zinc/23/06/35/343230635.db2.gz VUANPOLPJBNKBR-UHNVWZDZSA-N -1 0 181.195 0.555 10 0 ACAERM Cc1nnc([C@@H]2C[C@H]2C(=O)[O-])[nH]1 41063006 343230639 /nfs/dbraw/zinc/23/06/39/343230639.db2.gz WMGVBPFLUBYXON-RFZPGFLSSA-N -1 0 167.168 0.301 10 0 ACAERM CCc1nnc([C@H]2C[C@H]2C(=O)[O-])[nH]1 41062929 343230644 /nfs/dbraw/zinc/23/06/44/343230644.db2.gz VUANPOLPJBNKBR-CRCLSJGQSA-N -1 0 181.195 0.555 10 0 ACAERM Cc1nnc([C@H]2C[C@H]2C(=O)[O-])[nH]1 41063007 343230689 /nfs/dbraw/zinc/23/06/89/343230689.db2.gz WMGVBPFLUBYXON-CRCLSJGQSA-N -1 0 167.168 0.301 10 0 ACAERM Cc1ccc2n[n-]c(=S)n2n1 41631081 343234854 /nfs/dbraw/zinc/23/48/54/343234854.db2.gz UYLUJXQMBLGVAW-UHFFFAOYSA-N -1 0 166.209 0.721 10 0 ACAERM CC[C@@](C)(C(=O)[O-])N1CCCC1=O 41887980 343235860 /nfs/dbraw/zinc/23/58/60/343235860.db2.gz UYECSDWBKLQHHR-VIFPVBQESA-N -1 0 185.223 0.862 10 0 ACAERM CC[C@](C)(C(=O)[O-])N1CCOC1=O 41907463 343235925 /nfs/dbraw/zinc/23/59/25/343235925.db2.gz YCWBCCHHVZULQY-MRVPVSSYSA-N -1 0 187.195 0.692 10 0 ACAERM CC[C@](C)(C(=O)[O-])N1C(=O)CCC1=O 41892918 343235937 /nfs/dbraw/zinc/23/59/37/343235937.db2.gz PNBFOIRAHLRFBP-SECBINFHSA-N -1 0 199.206 0.389 10 0 ACAERM CC[C@](C)(C(=O)[O-])N1CCCC1=O 41887984 343235956 /nfs/dbraw/zinc/23/59/56/343235956.db2.gz UYECSDWBKLQHHR-SECBINFHSA-N -1 0 185.223 0.862 10 0 ACAERM CC[C@@](C)(C(=O)[O-])N1C(=O)CCC1=O 41892914 343236081 /nfs/dbraw/zinc/23/60/81/343236081.db2.gz PNBFOIRAHLRFBP-VIFPVBQESA-N -1 0 199.206 0.389 10 0 ACAERM Cc1nnc([C@H]2C[C@@H]2C(=O)[O-])n1C 42031623 343236270 /nfs/dbraw/zinc/23/62/70/343236270.db2.gz KRGJIRCRZZRGFG-WDSKDSINSA-N -1 0 181.195 0.312 10 0 ACAERM Cc1nnc(CC(=O)[O-])n1C(C)C 42031575 343236287 /nfs/dbraw/zinc/23/62/87/343236287.db2.gz YXGRCJFHQVFHAR-UHFFFAOYSA-N -1 0 183.211 0.795 10 0 ACAERM Cc1nnc([C@@H]2C[C@@H]2C(=O)[O-])n1C 42031621 343236327 /nfs/dbraw/zinc/23/63/27/343236327.db2.gz KRGJIRCRZZRGFG-RITPCOANSA-N -1 0 181.195 0.312 10 0 ACAERM Cc1nnc([C@@H]2C[C@H]2C(=O)[O-])n1C 42031625 343236549 /nfs/dbraw/zinc/23/65/49/343236549.db2.gz KRGJIRCRZZRGFG-PHDIDXHHSA-N -1 0 181.195 0.312 10 0 ACAERM CCn1c(C)nnc1[C@@H]1C[C@H]1C(=O)[O-] 42031736 343236738 /nfs/dbraw/zinc/23/67/38/343236738.db2.gz NLNBVHPGRFQHKG-RNFRBKRXSA-N -1 0 195.222 0.795 10 0 ACAERM Cc1ccc(N)c(-c2n[nH]c(=O)[n-]2)c1 42040337 343236793 /nfs/dbraw/zinc/23/67/93/343236793.db2.gz QJAAJPQMSVOXOF-UHFFFAOYSA-N -1 0 190.206 0.656 10 0 ACAERM CCn1c(C)nnc1[C@H]1C[C@H]1C(=O)[O-] 42031738 343236818 /nfs/dbraw/zinc/23/68/18/343236818.db2.gz NLNBVHPGRFQHKG-NKWVEPMBSA-N -1 0 195.222 0.795 10 0 ACAERM CCn1c(C)nnc1[C@H]1C[C@@H]1C(=O)[O-] 42031734 343236899 /nfs/dbraw/zinc/23/68/99/343236899.db2.gz NLNBVHPGRFQHKG-BQBZGAKWSA-N -1 0 195.222 0.795 10 0 ACAERM CCn1c(C)nnc1[C@@H]1C[C@@H]1C(=O)[O-] 42031732 343237043 /nfs/dbraw/zinc/23/70/43/343237043.db2.gz NLNBVHPGRFQHKG-RQJHMYQMSA-N -1 0 195.222 0.795 10 0 ACAERM C[S@](=O)Cc1occc1C(=O)[O-] 42288881 343239515 /nfs/dbraw/zinc/23/95/15/343239515.db2.gz UTNZHSILWUBZIM-GFCCVEGCSA-N -1 0 188.204 0.856 10 0 ACAERM C[C@H](Sc1cnn(C)c1)C(=O)[O-] 42302372 343240140 /nfs/dbraw/zinc/24/01/40/343240140.db2.gz LNVJDWYURJQTSH-YFKPBYRVSA-N -1 0 186.236 0.985 10 0 ACAERM CC[C@H](C)[C@H](C)N1C(=O)[N-]C(=O)C1=O 42558224 343247366 /nfs/dbraw/zinc/24/73/66/343247366.db2.gz OCVYQSFGGBEXRD-WDSKDSINSA-N -1 0 198.222 0.499 10 0 ACAERM CC[C@H](C)[C@@H](C)N1C(=O)[N-]C(=O)C1=O 42558218 343247371 /nfs/dbraw/zinc/24/73/71/343247371.db2.gz OCVYQSFGGBEXRD-NTSWFWBYSA-N -1 0 198.222 0.499 10 0 ACAERM CC[C@@H](C)[C@@H](C)N1C(=O)[N-]C(=O)C1=O 42558215 343247410 /nfs/dbraw/zinc/24/74/10/343247410.db2.gz OCVYQSFGGBEXRD-PHDIDXHHSA-N -1 0 198.222 0.499 10 0 ACAERM CC[C@H](C(C)C)N1C(=O)[N-]C(=O)C1=O 42592493 343248570 /nfs/dbraw/zinc/24/85/70/343248570.db2.gz KQWSCXWYSYOKOW-ZCFIWIBFSA-N -1 0 198.222 0.499 10 0 ACAERM C[C@H](O)[C@@H](C)CC(=O)[O-] 43369622 343251675 /nfs/dbraw/zinc/25/16/75/343251675.db2.gz BNTHHYUWQILHSA-WHFBIAKZSA-N -1 0 132.159 0.478 10 0 ACAERM C[C@H](O)[C@H](C)CC(=O)[O-] 43369623 343251707 /nfs/dbraw/zinc/25/17/07/343251707.db2.gz BNTHHYUWQILHSA-UHNVWZDZSA-N -1 0 132.159 0.478 10 0 ACAERM Cc1cc(=O)n(C)c(C)c1C(=O)[O-] 43673062 343258953 /nfs/dbraw/zinc/25/89/53/343258953.db2.gz LDYCJINQVGGYNE-UHFFFAOYSA-N -1 0 181.191 0.700 10 0 ACAERM CCCCc1n[nH]c(CO)c1C(=O)[O-] 44076376 343260375 /nfs/dbraw/zinc/26/03/75/343260375.db2.gz FOWFUAYASLHFCW-UHFFFAOYSA-N -1 0 198.222 0.943 10 0 ACAERM Cc1[nH]ccc(=O)c1C(=O)[O-] 44138637 343261365 /nfs/dbraw/zinc/26/13/65/343261365.db2.gz RXMXXPJGWYNHDE-UHFFFAOYSA-N -1 0 153.137 0.382 10 0 ACAERM CSc1[nH]nc(N)c1C(=O)[O-] 44224465 343262324 /nfs/dbraw/zinc/26/23/24/343262324.db2.gz TUJWVSVQKGHJBW-UHFFFAOYSA-N -1 0 173.197 0.412 10 0 ACAERM C/C(=C\c1cncnc1)C(=O)[O-] 44223974 343262343 /nfs/dbraw/zinc/26/23/43/343262343.db2.gz QWQZGHGNTNSCGD-QHHAFSJGSA-N -1 0 164.164 0.965 10 0 ACAERM O=c1cc([O-])c2cc[nH]c2[nH]1 44712605 343268030 /nfs/dbraw/zinc/26/80/30/343268030.db2.gz WVKIKRMUOXKCDC-UHFFFAOYSA-N -1 0 150.137 0.562 10 0 ACAERM Nc1c[nH]c2c(C(=O)[O-])ccnc12 44713033 343268259 /nfs/dbraw/zinc/26/82/59/343268259.db2.gz LTDIOGJGYDYHOC-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM Nc1c[nH]c2c(C(=O)[O-])cnc-2c1 44712982 343268409 /nfs/dbraw/zinc/26/84/09/343268409.db2.gz PCOSQINZTJLNOG-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C([O-])c1c[nH]c2cc(O)cnc12 44712965 343268412 /nfs/dbraw/zinc/26/84/12/343268412.db2.gz DNNOAQPDCIOAOZ-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM O=C1Cc2ccnc(C(=O)[O-])c2N1 44713202 343268555 /nfs/dbraw/zinc/26/85/55/343268555.db2.gz YNTBLLDKTXYDPN-UHFFFAOYSA-N -1 0 178.147 0.274 10 0 in-vitro ACAERM Nc1cncc2[nH]cc(C(=O)[O-])c12 44713239 343268615 /nfs/dbraw/zinc/26/86/15/343268615.db2.gz NPFHYCYFWQMKLL-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM Nc1c[nH]c2cncc(C(=O)[O-])c12 44713263 343268628 /nfs/dbraw/zinc/26/86/28/343268628.db2.gz AGJFZUOSDJLSGJ-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C([O-])c1c[nH]c2cc[nH]c(=O)c12 44713102 343268649 /nfs/dbraw/zinc/26/86/49/343268649.db2.gz KLGWJJMAKWKOGD-UHFFFAOYSA-N -1 0 178.147 0.554 10 0 ACAERM O=C([O-])c1cc[nH]c2cc(=O)[nH]c1-2 44713040 343268719 /nfs/dbraw/zinc/26/87/19/343268719.db2.gz DZOKLQRDUWXPIZ-UHFFFAOYSA-N -1 0 178.147 0.274 10 0 ACAERM Nc1c[nH]c2nccc(C(=O)[O-])c12 44713359 343268952 /nfs/dbraw/zinc/26/89/52/343268952.db2.gz CGOLVCIDJMKFBF-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C([O-])c1c[nH]c2ccc(=O)[nH]c12 44713382 343269079 /nfs/dbraw/zinc/26/90/79/343269079.db2.gz RIQFJFKTNZIUGF-UHFFFAOYSA-N -1 0 178.147 0.554 10 0 ACAERM O=Cc1cnn(CCC(=O)[O-])c1 44950547 343270201 /nfs/dbraw/zinc/27/02/01/343270201.db2.gz GMROAXLUUTZXAU-UHFFFAOYSA-N -1 0 168.152 0.170 10 0 ACAERM Cc1cc(C)n(CC(=O)[O-])c(=O)c1 45221736 343271713 /nfs/dbraw/zinc/27/17/13/343271713.db2.gz YJGUPNALLLXBEX-UHFFFAOYSA-N -1 0 181.191 0.550 10 0 ACAERM CC(C)Oc1cc[n+]([O-])c(C(=O)[O-])c1 45814997 343272429 /nfs/dbraw/zinc/27/24/29/343272429.db2.gz VYVODFCNPWRHMT-UHFFFAOYSA-N -1 0 197.190 0.805 10 0 ACAERM C[C@H](CC(=O)[O-])n1cnnc1 51332608 343289429 /nfs/dbraw/zinc/28/94/29/343289429.db2.gz AQEYDYLGMNSEQT-RXMQYKEDSA-N -1 0 155.157 0.314 10 0 ACAERM CC(C)c1nc(CC(=O)[O-])cc(=O)[nH]1 45817383 343272547 /nfs/dbraw/zinc/27/25/47/343272547.db2.gz PZAWXMCAHSCTQT-UHFFFAOYSA-N -1 0 196.206 0.520 10 0 ACAERM Cc1cc(C(=O)[O-])nc2[nH]cnc12 45820891 343272704 /nfs/dbraw/zinc/27/27/04/343272704.db2.gz OJOFAQWKZITRSU-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM CC[C@H](C(=O)[O-])n1nc(C)ccc1=O 45823765 343272936 /nfs/dbraw/zinc/27/29/36/343272936.db2.gz GIFSQRISLRNQTJ-SSDOTTSWSA-N -1 0 196.206 0.587 10 0 ACAERM Cc1nc2sc(CCO)c([O-])n2n1 49474097 343275729 /nfs/dbraw/zinc/27/57/29/343275729.db2.gz JVINJMYTSHOKTI-YFKPBYRVSA-N -1 0 199.235 0.083 10 0 ACAERM Cc1nc2sc(CCO)c([O-])n2n1 49474098 343275629 /nfs/dbraw/zinc/27/56/29/343275629.db2.gz JVINJMYTSHOKTI-RXMQYKEDSA-N -1 0 199.235 0.083 10 0 ACAERM CC(C)Cn1cc(C(=O)[O-])nn1 50213530 343279533 /nfs/dbraw/zinc/27/95/33/343279533.db2.gz XBPGVWVFWCBSIY-UHFFFAOYSA-N -1 0 169.184 0.632 10 0 ACAERM CC(C)c1ncc(N)c(C(=O)[O-])n1 50363306 343282087 /nfs/dbraw/zinc/28/20/87/343282087.db2.gz KJYDHNKJSPMVOT-UHFFFAOYSA-N -1 0 181.195 0.880 10 0 ACAERM Cc1ccc(OCC(=O)[O-])c(N)n1 50441048 343283252 /nfs/dbraw/zinc/28/32/52/343283252.db2.gz BZFXDMRJTVPKBW-UHFFFAOYSA-N -1 0 182.179 0.436 10 0 ACAERM Cc1ccc(O[C@H](C)C(=O)[O-])c(N)n1 50441067 343283300 /nfs/dbraw/zinc/28/33/00/343283300.db2.gz AHEUXYZYJZEPSN-ZCFIWIBFSA-N -1 0 196.206 0.824 10 0 ACAERM Cc1ccc(O[C@@H](C)C(=O)[O-])c(N)n1 50441066 343283328 /nfs/dbraw/zinc/28/33/28/343283328.db2.gz AHEUXYZYJZEPSN-LURJTMIESA-N -1 0 196.206 0.824 10 0 ACAERM C[C@H](Nc1ccc(C(=O)[O-])o1)C(N)=O 50908522 343286727 /nfs/dbraw/zinc/28/67/27/343286727.db2.gz SDWYCPAQHVZKTO-BYPYZUCNSA-N -1 0 198.178 0.264 10 0 ACAERM C[C@H]1CCN(C(=O)CC(=O)[O-])C1 50919034 343287004 /nfs/dbraw/zinc/28/70/04/343287004.db2.gz HEFZEGXYOJCEIL-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM CCn1cc(NC(=O)CC(=O)[O-])cn1 50916448 343287131 /nfs/dbraw/zinc/28/71/31/343287131.db2.gz KPZXBQMAAITXTR-UHFFFAOYSA-N -1 0 197.194 0.316 10 0 ACAERM C[C@H]1CCCN1C(=O)CC(=O)[O-] 50914028 343287150 /nfs/dbraw/zinc/28/71/50/343287150.db2.gz FWHCQGOVLDMLPM-LURJTMIESA-N -1 0 171.196 0.472 10 0 ACAERM C[S@](=O)Cc1cc(C(=O)[O-])co1 51330153 343289532 /nfs/dbraw/zinc/28/95/32/343289532.db2.gz NIAFYZHZJRTTEF-GFCCVEGCSA-N -1 0 188.204 0.856 10 0 ACAERM O=c1nc([C@@H]2CCOC2)[n-]o1 51691343 343291611 /nfs/dbraw/zinc/29/16/11/343291611.db2.gz IJIYZJXLDACTQY-SCSAIBSYSA-N -1 0 156.141 0.279 10 0 ACAERM O=C([O-])C(=O)C[C@@H]1CCOC1 51691012 343291694 /nfs/dbraw/zinc/29/16/94/343291694.db2.gz ASOQZWKXJUGDKY-YFKPBYRVSA-N -1 0 158.153 0.067 10 0 ACAERM O=C([O-])C(=O)C[C@H]1CCOC1 51691014 343291702 /nfs/dbraw/zinc/29/17/02/343291702.db2.gz ASOQZWKXJUGDKY-RXMQYKEDSA-N -1 0 158.153 0.067 10 0 ACAERM O=C([O-])C(=O)CC1CC1 51690864 343291757 /nfs/dbraw/zinc/29/17/57/343291757.db2.gz PTITUAIFHMHRIH-UHFFFAOYSA-N -1 0 128.127 0.440 10 0 ACAERM O=c1nc([C@H]2CCOC2)[n-]o1 51691345 343291927 /nfs/dbraw/zinc/29/19/27/343291927.db2.gz IJIYZJXLDACTQY-BYPYZUCNSA-N -1 0 156.141 0.279 10 0 ACAERM C[C@H]1C[C@H](C)CCN1C(=O)C(=O)[O-] 51750648 343292884 /nfs/dbraw/zinc/29/28/84/343292884.db2.gz LKNRUANBQLRONS-RQJHMYQMSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H]1CCN(C(=O)C(=O)[O-])[C@@H](C)C1 51750651 343292892 /nfs/dbraw/zinc/29/28/92/343292892.db2.gz LKNRUANBQLRONS-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H](NC(=O)NC1CCC1)C(=O)[O-] 52213153 343302370 /nfs/dbraw/zinc/30/23/70/343302370.db2.gz PCNODWCJPXHDFP-YFKPBYRVSA-N -1 0 186.211 0.311 10 0 ACAERM C[C@H](NC(=O)N[C@H]1C[C@@H]1C)C(=O)[O-] 52296771 343305158 /nfs/dbraw/zinc/30/51/58/343305158.db2.gz CFDXFVNWKDSDPA-ZLUOBGJFSA-N -1 0 186.211 0.167 10 0 ACAERM C[C@H](NC(=O)N[C@H]1C[C@H]1C)C(=O)[O-] 52296769 343305171 /nfs/dbraw/zinc/30/51/71/343305171.db2.gz CFDXFVNWKDSDPA-SRQIZXRXSA-N -1 0 186.211 0.167 10 0 ACAERM C[C@H]1C[C@@H]1n1nn[n-]c1=S 52294079 343305225 /nfs/dbraw/zinc/30/52/25/343305225.db2.gz IYEMPSIUQCJNOA-IMJSIDKUSA-N -1 0 156.214 0.543 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)C1(C(=O)[O-])CC1 52298865 343305231 /nfs/dbraw/zinc/30/52/31/343305231.db2.gz IJIUALLRORLGDQ-NTSWFWBYSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H]1C[C@@H]1n1nn[n-]c1=S 52294077 343305264 /nfs/dbraw/zinc/30/52/64/343305264.db2.gz IYEMPSIUQCJNOA-DMTCNVIQSA-N -1 0 156.214 0.543 10 0 ACAERM C[C@H]1C[C@H]1n1nn[n-]c1=S 52294083 343305267 /nfs/dbraw/zinc/30/52/67/343305267.db2.gz IYEMPSIUQCJNOA-IUYQGCFVSA-N -1 0 156.214 0.543 10 0 ACAERM C[C@H](NC(=O)N[C@@H]1C[C@H]1C)C(=O)[O-] 52296773 343305347 /nfs/dbraw/zinc/30/53/47/343305347.db2.gz CFDXFVNWKDSDPA-NGJCXOISSA-N -1 0 186.211 0.167 10 0 ACAERM C[C@H]1C[C@@H]1NC(=O)C1(C(=O)[O-])CC1 52298860 343305407 /nfs/dbraw/zinc/30/54/07/343305407.db2.gz IJIUALLRORLGDQ-WDSKDSINSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H]1C[C@H]1n1nn[n-]c1=S 52294081 343305410 /nfs/dbraw/zinc/30/54/10/343305410.db2.gz IYEMPSIUQCJNOA-QWWZWVQMSA-N -1 0 156.214 0.543 10 0 ACAERM C[C@H]1C[C@H]1NC(=O)C1(C(=O)[O-])CCC1 52298855 343305417 /nfs/dbraw/zinc/30/54/17/343305417.db2.gz RYNBSFYFVSUXDA-NKWVEPMBSA-N -1 0 197.234 0.766 10 0 ACAERM CN1CCN(C(C)(C)C(=O)[O-])C1=O 52886129 343311451 /nfs/dbraw/zinc/31/14/51/343311451.db2.gz FGYTYLKZRYPVCG-UHFFFAOYSA-N -1 0 186.211 0.217 10 0 ACAERM Cc1ccc(Cn2nn[n-]c2=S)o1 53040810 343312610 /nfs/dbraw/zinc/31/26/10/343312610.db2.gz SXNLZEPTLBBPFD-UHFFFAOYSA-N -1 0 196.235 0.912 10 0 ACAERM O=C(c1cnn[n-]1)C(F)(F)F 53648365 343314697 /nfs/dbraw/zinc/31/46/97/343314697.db2.gz QASLJECCZWYZRR-UHFFFAOYSA-N -1 0 165.074 0.550 10 0 ACAERM Cc1cccnc1-c1noc(=NN)[n-]1 53751410 343315865 /nfs/dbraw/zinc/31/58/65/343315865.db2.gz UNYQECIKYVHPOS-UHFFFAOYSA-N -1 0 191.194 0.726 10 0 ACAERM O=c1nc(C[C@H]2CCCO2)[n-]o1 53751255 343315914 /nfs/dbraw/zinc/31/59/14/343315914.db2.gz ZLRQIIWJVAHJRS-RXMQYKEDSA-N -1 0 170.168 0.497 10 0 ACAERM O=c1nc(C[C@@H]2CCCO2)[n-]o1 53751257 343315917 /nfs/dbraw/zinc/31/59/17/343315917.db2.gz ZLRQIIWJVAHJRS-YFKPBYRVSA-N -1 0 170.168 0.497 10 0 ACAERM O=c1nc(CC(F)(F)F)[n-]o1 53751222 343315921 /nfs/dbraw/zinc/31/59/21/343315921.db2.gz ZYGOEDNJLXYJJN-UHFFFAOYSA-N -1 0 168.074 0.880 10 0 ACAERM NN=c1[n-]c(CC(F)(F)F)no1 53751346 343315988 /nfs/dbraw/zinc/31/59/88/343315988.db2.gz HVCAAXKCZYUZPB-UHFFFAOYSA-N -1 0 182.105 0.460 10 0 ACAERM CC(C)Cc1noc(=NN)[n-]1 53751296 343316037 /nfs/dbraw/zinc/31/60/37/343316037.db2.gz WJLFNGREHKVSOJ-UHFFFAOYSA-N -1 0 156.189 0.554 10 0 ACAERM NN=c1[n-]c(Cc2ccccc2)no1 53751285 343316064 /nfs/dbraw/zinc/31/60/64/343316064.db2.gz PXTFENGXMAWPIB-UHFFFAOYSA-N -1 0 190.206 0.946 10 0 ACAERM CCCc1nc(=O)o[n-]1 53751268 343316084 /nfs/dbraw/zinc/31/60/84/343316084.db2.gz XWSNWVHBGVEQPG-UHFFFAOYSA-N -1 0 128.131 0.728 10 0 ACAERM C[C@H](C(=O)[O-])N(C)c1ccncn1 54054630 343317408 /nfs/dbraw/zinc/31/74/08/343317408.db2.gz UNZIAJLJWRFMJM-ZCFIWIBFSA-N -1 0 181.195 0.386 10 0 ACAERM Cc1cn(CC(=O)[O-])c(=O)s1 54158994 343318902 /nfs/dbraw/zinc/31/89/02/343318902.db2.gz QZEZGSGGLJNUKT-UHFFFAOYSA-N -1 0 173.193 0.303 10 0 ACAERM Cc1cn(CCC(=O)[O-])c(=O)s1 54158995 343319033 /nfs/dbraw/zinc/31/90/33/343319033.db2.gz HNGFYDGUKZWVKI-UHFFFAOYSA-N -1 0 187.220 0.693 10 0 ACAERM CC1=CC(=O)N(C[C@@H](C)C(=O)[O-])C1=O 54334213 343321301 /nfs/dbraw/zinc/32/13/01/343321301.db2.gz QZRAEQNHJONZLE-ZCFIWIBFSA-N -1 0 197.190 0.022 10 0 ACAERM CC1=CC(=O)N(C[C@H](C)C(=O)[O-])C1=O 54334214 343321332 /nfs/dbraw/zinc/32/13/32/343321332.db2.gz QZRAEQNHJONZLE-LURJTMIESA-N -1 0 197.190 0.022 10 0 ACAERM NN=c1[n-]c(-c2ccco2)no1 54456670 343324079 /nfs/dbraw/zinc/32/40/79/343324079.db2.gz WJALADCEBCLOOW-UHFFFAOYSA-N -1 0 166.140 0.615 10 0 ACAERM CSCc1noc(=NN)[n-]1 54497312 343325035 /nfs/dbraw/zinc/32/50/35/343325035.db2.gz FOCSWNQQTQCUQU-UHFFFAOYSA-N -1 0 160.202 0.218 10 0 ACAERM CSCc1nc(=O)o[n-]1 54496900 343325227 /nfs/dbraw/zinc/32/52/27/343325227.db2.gz AXESYRJOXWPHMT-UHFFFAOYSA-N -1 0 146.171 0.638 10 0 ACAERM Cc1nc(CCC(=O)[O-])n(C)n1 54499541 343325299 /nfs/dbraw/zinc/32/52/99/343325299.db2.gz DYHRKZKVGKFISE-UHFFFAOYSA-N -1 0 169.184 0.141 10 0 ACAERM Cc1nc([C@H]2C[C@H]2C(=O)[O-])n(C)n1 54499574 343325459 /nfs/dbraw/zinc/32/54/59/343325459.db2.gz LLXQMMVOPCMKPN-NTSWFWBYSA-N -1 0 181.195 0.312 10 0 ACAERM Cc1nc([C@@H]2C[C@H]2C(=O)[O-])n(C)n1 54499571 343325465 /nfs/dbraw/zinc/32/54/65/343325465.db2.gz LLXQMMVOPCMKPN-PHDIDXHHSA-N -1 0 181.195 0.312 10 0 ACAERM Cc1nc([C@@H]2C[C@@H]2C(=O)[O-])n(C)n1 54499567 343325514 /nfs/dbraw/zinc/32/55/14/343325514.db2.gz LLXQMMVOPCMKPN-RITPCOANSA-N -1 0 181.195 0.312 10 0 ACAERM Cc1nnc(N(C)C)c(C(=O)[O-])c1C 54532581 343325802 /nfs/dbraw/zinc/32/58/02/343325802.db2.gz MVBPUSFMKQYGEO-UHFFFAOYSA-N -1 0 195.222 0.858 10 0 ACAERM Cc1nnc(N)c(C(=O)[O-])c1C 54527641 343325877 /nfs/dbraw/zinc/32/58/77/343325877.db2.gz KIEBMFQGOPOXNF-UHFFFAOYSA-N -1 0 167.168 0.374 10 0 ACAERM C[C@H]1C[C@H]1Nc1nccnc1C(=O)[O-] 54528810 343325887 /nfs/dbraw/zinc/32/58/87/343325887.db2.gz OYTUWEYRTHRLBQ-NTSWFWBYSA-N -1 0 193.206 0.995 10 0 ACAERM CC(C)Nc1nccnc1C(=O)[O-] 54527068 343325928 /nfs/dbraw/zinc/32/59/28/343325928.db2.gz RCGDRACRXLSCGF-UHFFFAOYSA-N -1 0 181.195 0.995 10 0 ACAERM C[C@H]1C[C@@H]1Nc1nccnc1C(=O)[O-] 54528806 343325995 /nfs/dbraw/zinc/32/59/95/343325995.db2.gz OYTUWEYRTHRLBQ-WDSKDSINSA-N -1 0 193.206 0.995 10 0 ACAERM Cc1ccc(C(=O)[O-])c(NCCO)n1 54527580 343326023 /nfs/dbraw/zinc/32/60/23/343326023.db2.gz YSKJNPAULDJZGM-UHFFFAOYSA-N -1 0 196.206 0.492 10 0 ACAERM CCc1nc([C@H]2C[C@@H]2C(=O)[O-])n(C)n1 54697220 343327956 /nfs/dbraw/zinc/32/79/56/343327956.db2.gz ZFAQWDONUXSQJL-WDSKDSINSA-N -1 0 195.222 0.566 10 0 ACAERM CCc1nc([C@@H]2C[C@@H]2C(=O)[O-])n(C)n1 54697219 343327961 /nfs/dbraw/zinc/32/79/61/343327961.db2.gz ZFAQWDONUXSQJL-RITPCOANSA-N -1 0 195.222 0.566 10 0 ACAERM Cc1nc(N(C)C)nc(C)c1C(=O)[O-] 54836267 343330438 /nfs/dbraw/zinc/33/04/38/343330438.db2.gz TZMCTWZZTCGGRF-UHFFFAOYSA-N -1 0 195.222 0.858 10 0 ACAERM Cc1nc(N)sc1-c1n[nH]c(=O)[n-]1 55176658 343334532 /nfs/dbraw/zinc/33/45/32/343334532.db2.gz ITYJTLUCVGBWPW-UHFFFAOYSA-N -1 0 197.223 0.524 10 0 ACAERM S=c1[n-]nc([C@@H]2COCCO2)o1 55302436 343335452 /nfs/dbraw/zinc/33/54/52/343335452.db2.gz RGNBNXJHLLVQQB-BYPYZUCNSA-N -1 0 188.208 0.446 10 0 ACAERM S=c1[n-]nc([C@H]2COCCO2)o1 55302438 343335639 /nfs/dbraw/zinc/33/56/39/343335639.db2.gz RGNBNXJHLLVQQB-SCSAIBSYSA-N -1 0 188.208 0.446 10 0 ACAERM CCc1nnc2sc(C(=O)[O-])nn12 57937739 343338249 /nfs/dbraw/zinc/33/82/49/343338249.db2.gz RWSXSJSCVTTYMP-UHFFFAOYSA-N -1 0 198.207 0.446 10 0 ACAERM Cc1cc2nnc(CC(=O)[O-])n2cn1 58021490 343338379 /nfs/dbraw/zinc/33/83/79/343338379.db2.gz BGJFUAXXJJHBAS-UHFFFAOYSA-N -1 0 192.178 0.060 10 0 ACAERM Cc1ccc2nnc(C(=O)[O-])n2n1 58021702 343338554 /nfs/dbraw/zinc/33/85/54/343338554.db2.gz NEAYWGUEOBUABW-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM Cc1ccc2nnc(CC(=O)[O-])n2n1 58021699 343338581 /nfs/dbraw/zinc/33/85/81/343338581.db2.gz BBBFUUSBXNDODO-UHFFFAOYSA-N -1 0 192.178 0.060 10 0 ACAERM CCc1nc(NC)cc(C(=O)[O-])n1 58049434 343339071 /nfs/dbraw/zinc/33/90/71/343339071.db2.gz WLLFWXSSPCQSOT-UHFFFAOYSA-N -1 0 181.195 0.779 10 0 ACAERM Cc1cc(=O)n(C[C@H](C)C(=O)[O-])cn1 58406082 343339658 /nfs/dbraw/zinc/33/96/58/343339658.db2.gz BDUNSNCJJHGYOV-LURJTMIESA-N -1 0 196.206 0.272 10 0 ACAERM Cc1cc(=O)n(C[C@@H](C)C(=O)[O-])cn1 58406078 343339710 /nfs/dbraw/zinc/33/97/10/343339710.db2.gz BDUNSNCJJHGYOV-ZCFIWIBFSA-N -1 0 196.206 0.272 10 0 ACAERM Cc1nc(C)c(CC(=O)[O-])o1 58517697 343339997 /nfs/dbraw/zinc/33/99/97/343339997.db2.gz HJRJUCAGULIWCG-UHFFFAOYSA-N -1 0 155.153 0.919 10 0 ACAERM CC(C)Cc1nnc(C(=O)[O-])o1 58518376 343340055 /nfs/dbraw/zinc/34/00/55/343340055.db2.gz FKJIJLCTJRRQOQ-UHFFFAOYSA-N -1 0 170.168 0.966 10 0 ACAERM O=C([O-])c1sccc1CO 59073045 343341984 /nfs/dbraw/zinc/34/19/84/343341984.db2.gz PRAILKFQHXJMPE-UHFFFAOYSA-N -1 0 158.178 0.939 10 0 ACAERM CC(C)(C)[C@@H](ON)C(=O)[O-] 59178750 343342577 /nfs/dbraw/zinc/34/25/77/343342577.db2.gz RSJUSKPSXKYBMU-BYPYZUCNSA-N -1 0 147.174 0.376 10 0 ACAERM CC(C)(C)[C@H](ON)C(=O)[O-] 59178747 343342750 /nfs/dbraw/zinc/34/27/50/343342750.db2.gz RSJUSKPSXKYBMU-SCSAIBSYSA-N -1 0 147.174 0.376 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1cscn1 59234805 343343265 /nfs/dbraw/zinc/34/32/65/343343265.db2.gz AXSXIUDQSOWPSU-RXMQYKEDSA-N -1 0 186.192 0.015 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1cscn1 59234804 343343479 /nfs/dbraw/zinc/34/34/79/343343479.db2.gz AXSXIUDQSOWPSU-YFKPBYRVSA-N -1 0 186.192 0.015 10 0 ACAERM Cc1ccc(C(=O)[O-])nc1N 59268928 343343687 /nfs/dbraw/zinc/34/36/87/343343687.db2.gz RRLBTDBNAIIFGJ-UHFFFAOYSA-N -1 0 152.153 0.670 10 0 ACAERM Cc1cc([O-])[nH]c(=O)c1O 59344286 343344094 /nfs/dbraw/zinc/34/40/94/343344094.db2.gz AVPUFQUUAZRQOM-UHFFFAOYSA-N -1 0 141.126 0.095 10 0 in-vitro ACAERM C=CC(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 59395030 343344377 /nfs/dbraw/zinc/34/43/77/343344377.db2.gz GAQGBFVANXBVOZ-PHDIDXHHSA-N -1 0 171.196 0.398 10 0 ACAERM C=CC(=O)N[C@@H](C)[C@H](C)C(=O)[O-] 59395031 343344389 /nfs/dbraw/zinc/34/43/89/343344389.db2.gz GAQGBFVANXBVOZ-WDSKDSINSA-N -1 0 171.196 0.398 10 0 ACAERM Cc1ccc(O)cc1S(=O)(=O)[O-] 59362890 343344458 /nfs/dbraw/zinc/34/44/58/343344458.db2.gz YWHXPJLWNXLVHP-UHFFFAOYSA-N -1 0 188.204 0.947 10 0 ACAERM C=CC(=O)N[C@H](C)[C@H](C)C(=O)[O-] 59395029 343344477 /nfs/dbraw/zinc/34/44/77/343344477.db2.gz GAQGBFVANXBVOZ-NTSWFWBYSA-N -1 0 171.196 0.398 10 0 ACAERM C=CC(=O)N[C@@H](C)[C@@H](C)C(=O)[O-] 59395032 343344503 /nfs/dbraw/zinc/34/45/03/343344503.db2.gz GAQGBFVANXBVOZ-RITPCOANSA-N -1 0 171.196 0.398 10 0 ACAERM Nc1ncccc1CCC(=O)[O-] 59452404 343345039 /nfs/dbraw/zinc/34/50/39/343345039.db2.gz VIRARFXQYGQESL-UHFFFAOYSA-N -1 0 166.180 0.681 10 0 ACAERM Cc1n[nH]cc1[O-] 59636717 343346431 /nfs/dbraw/zinc/34/64/31/343346431.db2.gz RGQMPSRGRDKMCX-UHFFFAOYSA-N -1 0 98.105 0.424 10 0 ACAERM O=C([O-])c1nc(F)cs1 59688210 343346682 /nfs/dbraw/zinc/34/66/82/343346682.db2.gz JMIBOPXVBJETBU-UHFFFAOYSA-N -1 0 147.130 0.980 10 0 ACAERM Nc1cc(C(=O)[O-])c([N+](=O)[O-])cc1O 59707146 343347068 /nfs/dbraw/zinc/34/70/68/343347068.db2.gz YUJTZVVIQJNPQP-UHFFFAOYSA-N -1 0 198.134 0.581 10 0 ACAERM Cc1c(C(=O)[O-])c(=O)ccn1C 59804216 343347810 /nfs/dbraw/zinc/34/78/10/343347810.db2.gz IMBSFSVOMKOTCW-UHFFFAOYSA-N -1 0 167.164 0.392 10 0 ACAERM O=C([O-])N1CCC[C@@H]1CO 59804549 343348036 /nfs/dbraw/zinc/34/80/36/343348036.db2.gz CAAQAOPBTSEEPE-RXMQYKEDSA-N -1 0 145.158 0.121 10 0 ACAERM NNc1ccc(F)cc1C(=O)[O-] 59848168 343348331 /nfs/dbraw/zinc/34/83/31/343348331.db2.gz IIXZZGLJFIOACP-UHFFFAOYSA-N -1 0 170.143 0.810 10 0 ACAERM Cc1ccc(C(=O)[O-])c(NN)c1 59848169 343348389 /nfs/dbraw/zinc/34/83/89/343348389.db2.gz BVPBWGYLHIUZOB-UHFFFAOYSA-N -1 0 166.180 0.979 10 0 ACAERM CC(C)(C)OC(=O)[N-]C#N 60057267 343350125 /nfs/dbraw/zinc/35/01/25/343350125.db2.gz LRHQXZMFPRDUBF-UHFFFAOYSA-N -1 0 142.158 0.992 10 0 ACAERM O=C([O-])C1CC(O)(c2ccco2)C1 60030950 343350154 /nfs/dbraw/zinc/35/01/54/343350154.db2.gz FTTTWOZMFFSXBO-UHFFFAOYSA-N -1 0 182.175 0.962 10 0 ACAERM CCCc1nnc(C(=O)[O-])o1 60069063 343350402 /nfs/dbraw/zinc/35/04/02/343350402.db2.gz URNKGSSLVZCBHZ-UHFFFAOYSA-N -1 0 156.141 0.720 10 0 ACAERM O=C([O-])CNc1ccno1 60105636 343351078 /nfs/dbraw/zinc/35/10/78/343351078.db2.gz QPFYRIUGFGHJPT-UHFFFAOYSA-N -1 0 142.114 0.171 10 0 ACAERM O=C([O-])CNc1ccon1 60105525 343351195 /nfs/dbraw/zinc/35/11/95/343351195.db2.gz PGIXDCDFJIUTKF-UHFFFAOYSA-N -1 0 142.114 0.171 10 0 ACAERM O=C([O-])CNc1ncco1 60105501 343351238 /nfs/dbraw/zinc/35/12/38/343351238.db2.gz TWQDAMDPNJWHON-UHFFFAOYSA-N -1 0 142.114 0.171 10 0 ACAERM COCP(=O)([O-])COC 60257058 343352440 /nfs/dbraw/zinc/35/24/40/343352440.db2.gz VDSLJKLSEXWBHO-UHFFFAOYSA-N -1 0 154.102 0.465 10 0 ACAERM CN(c1ccncn1)C(C)(C)C(=O)[O-] 61171151 343355610 /nfs/dbraw/zinc/35/56/10/343355610.db2.gz ZJPMLUUJTJWTJW-UHFFFAOYSA-N -1 0 195.222 0.776 10 0 ACAERM CCCN1C(=O)CC[C@@H]1C(=O)[O-] 61447310 343356890 /nfs/dbraw/zinc/35/68/90/343356890.db2.gz DNUSZWLXMXMKIT-ZCFIWIBFSA-N -1 0 171.196 0.472 10 0 ACAERM O=C([O-])[C@@]1(O)CCCSC1 61589234 343357237 /nfs/dbraw/zinc/35/72/37/343357237.db2.gz MJKHJMODQCOBDX-ZCFIWIBFSA-N -1 0 162.210 0.329 10 0 ACAERM O=c1nc(-n2cccn2)nc(Cl)[n-]1 61520481 343357370 /nfs/dbraw/zinc/35/73/70/343357370.db2.gz ZWHXIJHIOPVONR-UHFFFAOYSA-N -1 0 197.585 0.416 10 0 ACAERM CCOc1nc(Cl)[n-]c(=O)n1 61515458 343357464 /nfs/dbraw/zinc/35/74/64/343357464.db2.gz SXKDFVJAXYDWAQ-UHFFFAOYSA-N -1 0 175.575 0.629 10 0 ACAERM C[C@H](Cn1ccc(=O)cc1)C(=O)[O-] 61627716 343357855 /nfs/dbraw/zinc/35/78/55/343357855.db2.gz UQINJQXQVZKRDU-SSDOTTSWSA-N -1 0 181.191 0.569 10 0 ACAERM O=C([O-])CC(=O)Nc1ccon1 61684804 343360070 /nfs/dbraw/zinc/36/00/70/343360070.db2.gz PGSZQNVEIAXFIT-UHFFFAOYSA-N -1 0 170.124 0.088 10 0 ACAERM O=C1[N-]C(=O)N(c2cnoc2)C1=O 61685602 343360137 /nfs/dbraw/zinc/36/01/37/343360137.db2.gz PFESGNJGDOSUBA-UHFFFAOYSA-N -1 0 181.107 0.098 10 0 ACAERM O=C1[N-]C(=O)N(c2ccon2)C1=O 61685601 343360155 /nfs/dbraw/zinc/36/01/55/343360155.db2.gz MUCSRGUEPIHSMD-UHFFFAOYSA-N -1 0 181.107 0.098 10 0 ACAERM O=C([O-])CC(=O)Nc1cnoc1 61686049 343360190 /nfs/dbraw/zinc/36/01/90/343360190.db2.gz FSCJTHYIRSPCSG-UHFFFAOYSA-N -1 0 170.124 0.088 10 0 ACAERM CC1CC(=O)N([C@@H](C)C(=O)[O-])C(=O)C1 61828545 343364400 /nfs/dbraw/zinc/36/44/00/343364400.db2.gz CMWKRKCYVZMJBP-LURJTMIESA-N -1 0 199.206 0.245 10 0 ACAERM Cc1c(N)cccc1-c1n[nH]c(=O)[n-]1 61857416 343365559 /nfs/dbraw/zinc/36/55/59/343365559.db2.gz UQXFDOOBGJBAQV-UHFFFAOYSA-N -1 0 190.206 0.656 10 0 ACAERM COCCc1nc(=S)o[n-]1 61881184 343366131 /nfs/dbraw/zinc/36/61/31/343366131.db2.gz ITUMPVAHOFFJMK-UHFFFAOYSA-N -1 0 160.198 0.547 10 0 ACAERM CCc1nc(=S)o[n-]1 61881116 343366151 /nfs/dbraw/zinc/36/61/51/343366151.db2.gz DKDBJRIKQXONRH-UHFFFAOYSA-N -1 0 130.172 0.921 10 0 ACAERM CC1(C)CC(=O)N(CC(=O)[O-])C(=O)C1 61868462 343366214 /nfs/dbraw/zinc/36/62/14/343366214.db2.gz OXINACGQJGIDGG-UHFFFAOYSA-N -1 0 199.206 0.246 10 0 ACAERM S=c1nc(-c2ncccn2)[n-]o1 61881145 343366241 /nfs/dbraw/zinc/36/62/41/343366241.db2.gz WBXJIKDWIHQEHB-UHFFFAOYSA-N -1 0 180.192 0.815 10 0 ACAERM COCc1nc(=S)o[n-]1 61881196 343366251 /nfs/dbraw/zinc/36/62/51/343366251.db2.gz VPMPSDXBMHISFD-UHFFFAOYSA-N -1 0 146.171 0.879 10 0 ACAERM S=c1nc(-c2nc[nH]n2)[n-]o1 61881111 343366267 /nfs/dbraw/zinc/36/62/67/343366267.db2.gz IYAUYTYLEMZAKM-UHFFFAOYSA-N -1 0 169.169 0.143 10 0 ACAERM Cc1ccn(C[C@@H](C)C(=O)[O-])c(=O)c1 61895405 343367047 /nfs/dbraw/zinc/36/70/47/343367047.db2.gz PAFDMFSMVXCJKJ-MRVPVSSYSA-N -1 0 195.218 0.877 10 0 ACAERM Cc1ccn(C[C@H](C)C(=O)[O-])c(=O)c1 61895407 343367122 /nfs/dbraw/zinc/36/71/22/343367122.db2.gz PAFDMFSMVXCJKJ-QMMMGPOBSA-N -1 0 195.218 0.877 10 0 ACAERM Cc1ncc(NCCC(=O)[O-])nc1C 62208701 343372213 /nfs/dbraw/zinc/37/22/13/343372213.db2.gz HBVBBOIKZFDRBQ-UHFFFAOYSA-N -1 0 195.222 0.980 10 0 ACAERM Cc1nccnc1NCC(=O)[O-] 62208609 343372328 /nfs/dbraw/zinc/37/23/28/343372328.db2.gz NDGFSGZBDHTEJI-UHFFFAOYSA-N -1 0 167.168 0.282 10 0 ACAERM CC(C)c1[nH]nc(C(=O)[O-])c1N 62350587 343373975 /nfs/dbraw/zinc/37/39/75/343373975.db2.gz DDAVXDRRTDXUEV-UHFFFAOYSA-N -1 0 169.184 0.814 10 0 ACAERM CC(C)[C@@H](NO)C(=O)[O-] 62611821 343376869 /nfs/dbraw/zinc/37/68/69/343376869.db2.gz PXEKBQAJOBYINU-SCSAIBSYSA-N -1 0 133.147 0.074 10 0 ACAERM CC(C)[C@H](NO)C(=O)[O-] 62611819 343376930 /nfs/dbraw/zinc/37/69/30/343376930.db2.gz PXEKBQAJOBYINU-BYPYZUCNSA-N -1 0 133.147 0.074 10 0 in-vitro ACAERM CCO[C@@H](COC)C(=O)[O-] 62759156 343379347 /nfs/dbraw/zinc/37/93/47/343379347.db2.gz SWMVHYRKEKGHGZ-YFKPBYRVSA-N -1 0 148.158 0.123 10 0 ACAERM CCO[C@H](COC)C(=O)[O-] 62759157 343379514 /nfs/dbraw/zinc/37/95/14/343379514.db2.gz SWMVHYRKEKGHGZ-RXMQYKEDSA-N -1 0 148.158 0.123 10 0 ACAERM C[C@@H]1CC(=O)N(CCC(=O)[O-])C1 62816011 343382015 /nfs/dbraw/zinc/38/20/15/343382015.db2.gz UFDUMTLRWKFULH-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM C[C@H]1CC(=O)N(CCC(=O)[O-])C1 62816012 343382145 /nfs/dbraw/zinc/38/21/45/343382145.db2.gz UFDUMTLRWKFULH-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM NC(=O)Nc1cc(N)ccc1C(=O)[O-] 62831877 343383164 /nfs/dbraw/zinc/38/31/64/343383164.db2.gz YKQCXXOPKUUIRN-UHFFFAOYSA-N -1 0 195.178 0.458 10 0 ACAERM CC1(C(=O)[O-])CCN(C=O)CC1 62842655 343383175 /nfs/dbraw/zinc/38/31/75/343383175.db2.gz SSPSXNUEJFWVNL-UHFFFAOYSA-N -1 0 171.196 0.330 10 0 ACAERM NC(=O)Nc1ccc(N)cc1C(=O)[O-] 62831588 343383224 /nfs/dbraw/zinc/38/32/24/343383224.db2.gz GSHDNAYKSOOHAE-UHFFFAOYSA-N -1 0 195.178 0.458 10 0 ACAERM NC(=O)Nc1ccc(C(=O)[O-])cc1N 62833227 343383312 /nfs/dbraw/zinc/38/33/12/343383312.db2.gz STGWAHYDKIIPNU-UHFFFAOYSA-N -1 0 195.178 0.458 10 0 ACAERM C[C@]1(C(=O)[O-])CCCN(C(N)=O)C1 62872118 343383890 /nfs/dbraw/zinc/38/38/90/343383890.db2.gz CKNOEAOQNXYQJK-QMMMGPOBSA-N -1 0 186.211 0.252 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCN(C=O)C1 62869407 343384039 /nfs/dbraw/zinc/38/40/39/343384039.db2.gz XCTKPTBOWZQESM-MRVPVSSYSA-N -1 0 171.196 0.330 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCN(C(N)=O)C1 62872119 343384170 /nfs/dbraw/zinc/38/41/70/343384170.db2.gz CKNOEAOQNXYQJK-MRVPVSSYSA-N -1 0 186.211 0.252 10 0 ACAERM O=CNc1cncc(C(=O)[O-])c1 62946914 343386478 /nfs/dbraw/zinc/38/64/78/343386478.db2.gz SCYSDRNLGHWLJT-UHFFFAOYSA-N -1 0 166.136 0.348 10 0 ACAERM COC(=O)Nc1cncc(C(=O)[O-])c1 62946935 343386494 /nfs/dbraw/zinc/38/64/94/343386494.db2.gz OMDZEVILORQZTJ-UHFFFAOYSA-N -1 0 196.162 0.958 10 0 ACAERM CNC(=O)Nc1cncc(C(=O)[O-])c1 62947540 343387170 /nfs/dbraw/zinc/38/71/70/343387170.db2.gz CBTHFZSAWXKGAM-UHFFFAOYSA-N -1 0 195.178 0.531 10 0 ACAERM Nc1ccc(-c2n[nH]c(=O)[n-]2)cc1F 63010080 343396729 /nfs/dbraw/zinc/39/67/29/343396729.db2.gz UVTUCIHVXRDNNX-UHFFFAOYSA-N -1 0 194.169 0.486 10 0 ACAERM O=C([O-])[C@H]1CC(c2ccoc2)=NO1 63046691 343397651 /nfs/dbraw/zinc/39/76/51/343397651.db2.gz OUDFPFJZUJJUHH-SSDOTTSWSA-N -1 0 181.147 0.857 10 0 ACAERM O=C([O-])C(=O)Cc1ccoc1 63046604 343397863 /nfs/dbraw/zinc/39/78/63/343397863.db2.gz OQIQWKSIOJKKNY-UHFFFAOYSA-N -1 0 154.121 0.476 10 0 ACAERM O=C([O-])[C@@H]1CC(c2ccoc2)=NO1 63046690 343397892 /nfs/dbraw/zinc/39/78/92/343397892.db2.gz OUDFPFJZUJJUHH-ZETCQYMHSA-N -1 0 181.147 0.857 10 0 ACAERM CC1(C)CCCN1C(=O)CC(=O)[O-] 63075065 343401030 /nfs/dbraw/zinc/40/10/30/343401030.db2.gz YLRXLWFQJARDDO-UHFFFAOYSA-N -1 0 185.223 0.862 10 0 ACAERM FC(F)(F)CCn1nn[n-]c1=S 63100822 343402349 /nfs/dbraw/zinc/40/23/49/343402349.db2.gz UZGXPRPKEDKPRP-UHFFFAOYSA-N -1 0 198.173 0.914 10 0 ACAERM CCc1cnc2c(C(=O)[O-])nccn12 63216735 343406432 /nfs/dbraw/zinc/40/64/32/343406432.db2.gz KFWSJUCXKAWONT-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM Cc1cnc2c(C(=O)[O-])nccn12 63216733 343406440 /nfs/dbraw/zinc/40/64/40/343406440.db2.gz STYUZRAZIYIKLX-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CCc1cn2ccnc(C(=O)[O-])c2n1 63216731 343406512 /nfs/dbraw/zinc/40/65/12/343406512.db2.gz QSIAKHFNIHWVQL-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM C=CC(=O)Nc1nccnc1C(=O)[O-] 63215874 343406621 /nfs/dbraw/zinc/40/66/21/343406621.db2.gz PNBNAGGLXZVQEO-UHFFFAOYSA-N -1 0 193.162 0.299 10 0 ACAERM CCC(=O)Nc1nccnc1C(=O)[O-] 63215436 343406673 /nfs/dbraw/zinc/40/66/73/343406673.db2.gz WXGNVLQFRVLCOE-UHFFFAOYSA-N -1 0 195.178 0.523 10 0 ACAERM Cc1ccc(C(=O)[O-])c(=O)[nH]1 64899050 343407540 /nfs/dbraw/zinc/40/75/40/343407540.db2.gz JGJOTRASLKZEMA-YFKPBYRVSA-N -1 0 153.137 0.245 10 0 ACAERM Cc1ccc(C(=O)[O-])c(=O)[nH]1 64899045 343407732 /nfs/dbraw/zinc/40/77/32/343407732.db2.gz JGJOTRASLKZEMA-RXMQYKEDSA-N -1 0 153.137 0.245 10 0 ACAERM O=C([O-])c1ccn(CCF)c(=O)c1 68200534 343411351 /nfs/dbraw/zinc/41/13/51/343411351.db2.gz QKRXOLYDYPGVFG-UHFFFAOYSA-N -1 0 185.154 0.516 10 0 ACAERM O=C([O-])Cn1c(C2CC2)csc1=O 68906935 343414640 /nfs/dbraw/zinc/41/46/40/343414640.db2.gz ISUZHCWJPFMQNB-UHFFFAOYSA-N -1 0 199.231 0.872 10 0 ACAERM O=C([O-])[C@H]1CCC(=O)N1CC(F)F 68955064 343417073 /nfs/dbraw/zinc/41/70/73/343417073.db2.gz BHRADMOLAYMHIT-SCSAIBSYSA-N -1 0 193.149 0.327 10 0 ACAERM O=C([O-])[C@@H]1CCC(=O)N1CC(F)F 68955059 343417202 /nfs/dbraw/zinc/41/72/02/343417202.db2.gz BHRADMOLAYMHIT-BYPYZUCNSA-N -1 0 193.149 0.327 10 0 ACAERM C[S@](=O)c1ccc(C(=O)[O-])o1 68984657 343419275 /nfs/dbraw/zinc/41/92/75/343419275.db2.gz XEEDAVGWWUHQMK-LLVKDONJSA-N -1 0 174.177 0.715 10 0 ACAERM C[S@@](=O)c1ccc(C(=O)[O-])o1 68984654 343419278 /nfs/dbraw/zinc/41/92/78/343419278.db2.gz XEEDAVGWWUHQMK-NSHDSACASA-N -1 0 174.177 0.715 10 0 ACAERM CSCCn1nn[n-]c1=S 69014558 343421319 /nfs/dbraw/zinc/42/13/19/343421319.db2.gz MDXAGNFQXBXJHQ-UHFFFAOYSA-N -1 0 176.270 0.325 10 0 ACAERM O=C([O-])c1cc(-c2ccncn2)no1 69638186 343430183 /nfs/dbraw/zinc/43/01/83/343430183.db2.gz XYWASOMYMAYZKL-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM O=C([O-])c1c[nH]c(-c2ccncn2)n1 69638475 343430369 /nfs/dbraw/zinc/43/03/69/343430369.db2.gz ZYGWZHDLTOQADC-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM CS(=O)(=O)C=C([O-])c1cc[nH]c1 69693234 343435537 /nfs/dbraw/zinc/43/55/37/343435537.db2.gz GPAPVTPYBIENDL-UHFFFAOYSA-N -1 0 187.220 0.242 10 0 ACAERM NC(=O)c1ccc(N)cc1[S-] 69764611 343440528 /nfs/dbraw/zinc/44/05/28/343440528.db2.gz BULCHNFKUIRCPV-UHFFFAOYSA-N -1 0 168.221 0.656 10 0 ACAERM CNC(=O)c1ccc(N)cc1[S-] 69764821 343440559 /nfs/dbraw/zinc/44/05/59/343440559.db2.gz PMSDPWIHPZXVIQ-UHFFFAOYSA-N -1 0 182.248 0.917 10 0 ACAERM CCOCc1n[n-]c(=O)o1 70030543 343468123 /nfs/dbraw/zinc/46/81/23/343468123.db2.gz XLYYESJMPYXLNZ-UHFFFAOYSA-N -1 0 144.130 0.312 10 0 ACAERM CC(C)[C@@H]1C[C@](O)(C(=O)[O-])CCO1 69898193 343453887 /nfs/dbraw/zinc/45/38/87/343453887.db2.gz KNLRTSUJJGHCNU-CBAPKCEASA-N -1 0 188.223 0.637 10 0 ACAERM CC(C)[C@H]1C[C@](O)(C(=O)[O-])CCO1 69898196 343453899 /nfs/dbraw/zinc/45/38/99/343453899.db2.gz KNLRTSUJJGHCNU-APPZFPTMSA-N -1 0 188.223 0.637 10 0 ACAERM CC[C@H]1C[C@@](O)(C(=O)[O-])CCO1 69898232 343453913 /nfs/dbraw/zinc/45/39/13/343453913.db2.gz JNLDAIWKIMIIFW-POYBYMJQSA-N -1 0 174.196 0.391 10 0 ACAERM CC[C@]1(C)C[C@@](O)(C(=O)[O-])CCO1 69898186 343453973 /nfs/dbraw/zinc/45/39/73/343453973.db2.gz WSAGEXJSACENNM-RKDXNWHRSA-N -1 0 188.223 0.781 10 0 ACAERM CC[C@@H]1C[C@](O)(C(=O)[O-])CCO1 69898224 343453978 /nfs/dbraw/zinc/45/39/78/343453978.db2.gz JNLDAIWKIMIIFW-SVRRBLITSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@H]1C[C@@](O)(C(=O)[O-])CCO1 69898220 343453989 /nfs/dbraw/zinc/45/39/89/343453989.db2.gz MWIHKGZDJNRTEY-CAHLUQPWSA-N -1 0 160.169 0.001 10 0 ACAERM CC[C@]1(C)C[C@](O)(C(=O)[O-])CCO1 69898182 343454041 /nfs/dbraw/zinc/45/40/41/343454041.db2.gz WSAGEXJSACENNM-BDAKNGLRSA-N -1 0 188.223 0.781 10 0 ACAERM CC1(C)C[C@](O)(C(=O)[O-])CCO1 69898190 343454052 /nfs/dbraw/zinc/45/40/52/343454052.db2.gz PJYUUBMJNKOSMU-QMMMGPOBSA-N -1 0 174.196 0.391 10 0 ACAERM CC[C@@H]1C[C@@](O)(C(=O)[O-])CCO1 69898230 343454092 /nfs/dbraw/zinc/45/40/92/343454092.db2.gz JNLDAIWKIMIIFW-HTRCEHHLSA-N -1 0 174.196 0.391 10 0 ACAERM CC(C)[C@@H]1C[C@@](O)(C(=O)[O-])CCO1 69898199 343454115 /nfs/dbraw/zinc/45/41/15/343454115.db2.gz KNLRTSUJJGHCNU-IONNQARKSA-N -1 0 188.223 0.637 10 0 ACAERM CC(C)[C@H]1C[C@@](O)(C(=O)[O-])CCO1 69898203 343454121 /nfs/dbraw/zinc/45/41/21/343454121.db2.gz KNLRTSUJJGHCNU-VXNVDRBHSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)C[C@@](O)(C(=O)[O-])CCO1 69898191 343454139 /nfs/dbraw/zinc/45/41/39/343454139.db2.gz PJYUUBMJNKOSMU-MRVPVSSYSA-N -1 0 174.196 0.391 10 0 ACAERM CC[C@@]1(C)C[C@](O)(C(=O)[O-])CCO1 69898184 343454168 /nfs/dbraw/zinc/45/41/68/343454168.db2.gz WSAGEXJSACENNM-IUCAKERBSA-N -1 0 188.223 0.781 10 0 ACAERM CC[C@@]1(C)C[C@@](O)(C(=O)[O-])CCO1 69898188 343454187 /nfs/dbraw/zinc/45/41/87/343454187.db2.gz WSAGEXJSACENNM-DTWKUNHWSA-N -1 0 188.223 0.781 10 0 ACAERM CC[C@H]1C[C@](O)(C(=O)[O-])CCO1 69898227 343454194 /nfs/dbraw/zinc/45/41/94/343454194.db2.gz JNLDAIWKIMIIFW-XPUUQOCRSA-N -1 0 174.196 0.391 10 0 ACAERM CC1(C)C[C@@](O)(CC(=O)[O-])CCO1 69899121 343454461 /nfs/dbraw/zinc/45/44/61/343454461.db2.gz QZOKPQZVRDFPLC-VIFPVBQESA-N -1 0 188.223 0.781 10 0 ACAERM CC1(C)C[C@](O)(CC(=O)[O-])CCO1 69899119 343454478 /nfs/dbraw/zinc/45/44/78/343454478.db2.gz QZOKPQZVRDFPLC-SECBINFHSA-N -1 0 188.223 0.781 10 0 ACAERM Nc1ccc2c(c1)C[C@H](C(=O)[O-])O2 69910371 343455694 /nfs/dbraw/zinc/45/56/94/343455694.db2.gz MSBNXBUSAMVDKV-MRVPVSSYSA-N -1 0 179.175 0.657 10 0 ACAERM Nc1ccc2c(c1)C[C@@H](C(=O)[O-])O2 69910372 343455844 /nfs/dbraw/zinc/45/58/44/343455844.db2.gz MSBNXBUSAMVDKV-QMMMGPOBSA-N -1 0 179.175 0.657 10 0 ACAERM Nc1ccc2c(c1)[C@H](C(=O)[O-])CO2 69910373 343455997 /nfs/dbraw/zinc/45/59/97/343455997.db2.gz SMHFLGAYSQDOJV-SSDOTTSWSA-N -1 0 179.175 0.829 10 0 ACAERM Nc1ccc2c(c1)[C@@H](C(=O)[O-])CO2 69910374 343456048 /nfs/dbraw/zinc/45/60/48/343456048.db2.gz SMHFLGAYSQDOJV-ZETCQYMHSA-N -1 0 179.175 0.829 10 0 ACAERM O=C([O-])Cc1nc(-c2ccoc2)no1 69946090 343459793 /nfs/dbraw/zinc/45/97/93/343459793.db2.gz KWDDRSMUNRJQJX-UHFFFAOYSA-N -1 0 194.146 0.957 10 0 ACAERM NN=c1[n-]c(-c2ccoc2)no1 69947119 343460539 /nfs/dbraw/zinc/46/05/39/343460539.db2.gz CVDJHADYJGIRQT-UHFFFAOYSA-N -1 0 166.140 0.615 10 0 ACAERM C[C@H](CC(=O)[O-])Nc1nncs1 69965011 343460959 /nfs/dbraw/zinc/46/09/59/343460959.db2.gz COIJSHNAUNPWAV-SCSAIBSYSA-N -1 0 187.224 0.813 10 0 ACAERM C[C@@H](CC(=O)[O-])Nc1nncs1 69965009 343460972 /nfs/dbraw/zinc/46/09/72/343460972.db2.gz COIJSHNAUNPWAV-BYPYZUCNSA-N -1 0 187.224 0.813 10 0 ACAERM CC(C)(Nc1nncs1)C(=O)[O-] 69965095 343461042 /nfs/dbraw/zinc/46/10/42/343461042.db2.gz XQDASZMXAOHCHX-UHFFFAOYSA-N -1 0 187.224 0.813 10 0 ACAERM O=C([O-])CCNc1nncs1 69964985 343461052 /nfs/dbraw/zinc/46/10/52/343461052.db2.gz UIRKSVAILASITI-UHFFFAOYSA-N -1 0 173.197 0.425 10 0 ACAERM O=C([O-])[C@@H]1CCCN1c1nncs1 69964970 343461201 /nfs/dbraw/zinc/46/12/01/343461201.db2.gz PJEYIOSDBLJUBX-YFKPBYRVSA-N -1 0 199.235 0.592 10 0 ACAERM O=C([O-])[C@@H](Nc1nncs1)C1CC1 69965209 343461158 /nfs/dbraw/zinc/46/11/58/343461158.db2.gz DJJAGDUCLCMWSK-YFKPBYRVSA-N -1 0 199.235 0.813 10 0 ACAERM O=C([O-])[C@H]1CCCN1c1nncs1 69964966 343461167 /nfs/dbraw/zinc/46/11/67/343461167.db2.gz PJEYIOSDBLJUBX-RXMQYKEDSA-N -1 0 199.235 0.592 10 0 ACAERM O=C([O-])[C@H](Nc1nncs1)C1CC1 69965214 343461204 /nfs/dbraw/zinc/46/12/04/343461204.db2.gz DJJAGDUCLCMWSK-RXMQYKEDSA-N -1 0 199.235 0.813 10 0 ACAERM O=C([O-])c1cnn(-c2nncs2)c1 69967984 343461863 /nfs/dbraw/zinc/46/18/63/343461863.db2.gz WPHJTLBRNMCBIZ-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])/C=C1/CCCOC1 70011675 343465915 /nfs/dbraw/zinc/46/59/15/343465915.db2.gz IKEWRPZPNQPFQH-XQRVVYSFSA-N -1 0 142.154 0.808 10 0 ACAERM O=c1[n-]nc([C@@H]2CCCO2)o1 70030603 343467733 /nfs/dbraw/zinc/46/77/33/343467733.db2.gz VIHWQLXSGMOIEX-BYPYZUCNSA-N -1 0 156.141 0.627 10 0 ACAERM Cc1oncc1-c1n[n-]c(=O)o1 70030434 343467818 /nfs/dbraw/zinc/46/78/18/343467818.db2.gz QORIJCCTIFDUOY-UHFFFAOYSA-N -1 0 167.124 0.739 10 0 ACAERM O=c1[n-]nc([C@H]2CCSC2)o1 70030645 343467828 /nfs/dbraw/zinc/46/78/28/343467828.db2.gz ZOISVGIKBFIREP-BYPYZUCNSA-N -1 0 172.209 0.583 10 0 ACAERM O=c1[n-]nc(CCc2ccco2)o1 70030456 343467838 /nfs/dbraw/zinc/46/78/38/343467838.db2.gz IYHFVCLGVGCYJX-UHFFFAOYSA-N -1 0 180.163 0.741 10 0 ACAERM O=c1[n-]nc([C@@H]2CCSC2)o1 70030644 343467897 /nfs/dbraw/zinc/46/78/97/343467897.db2.gz ZOISVGIKBFIREP-SCSAIBSYSA-N -1 0 172.209 0.583 10 0 ACAERM O=c1[n-]nc(C2CCOCC2)o1 70030398 343467912 /nfs/dbraw/zinc/46/79/12/343467912.db2.gz UOSCDWACNBQQQM-UHFFFAOYSA-N -1 0 170.168 0.257 10 0 ACAERM O=c1[n-]nc([C@H]2CCCO2)o1 70030602 343467917 /nfs/dbraw/zinc/46/79/17/343467917.db2.gz VIHWQLXSGMOIEX-SCSAIBSYSA-N -1 0 156.141 0.627 10 0 ACAERM CN(C)[C@](C)(C(=O)[O-])c1cnccn1 70026343 343467992 /nfs/dbraw/zinc/46/79/92/343467992.db2.gz JVWSZHZOYYLGCX-VIFPVBQESA-N -1 0 195.222 0.338 10 0 ACAERM CN(C)[C@@](C)(C(=O)[O-])c1cnccn1 70026342 343468002 /nfs/dbraw/zinc/46/80/02/343468002.db2.gz JVWSZHZOYYLGCX-SECBINFHSA-N -1 0 195.222 0.338 10 0 ACAERM O=c1[n-]nc(C(F)F)o1 70030544 343468026 /nfs/dbraw/zinc/46/80/26/343468026.db2.gz YKVRXFJXHNDFPV-UHFFFAOYSA-N -1 0 136.057 0.713 10 0 ACAERM O=c1[n-]nc(CC2CC2)o1 70030761 343468315 /nfs/dbraw/zinc/46/83/15/343468315.db2.gz GSAOTCLDZAQEDW-UHFFFAOYSA-N -1 0 140.142 0.315 10 0 ACAERM CSCc1n[n-]c(=O)o1 70041727 343468457 /nfs/dbraw/zinc/46/84/57/343468457.db2.gz NZPLUMLEPCKDIU-UHFFFAOYSA-N -1 0 146.171 0.638 10 0 ACAERM CSCCc1n[n-]c(=O)o1 70041725 343468472 /nfs/dbraw/zinc/46/84/72/343468472.db2.gz RUKGASDWEPSJRQ-UHFFFAOYSA-N -1 0 160.198 0.681 10 0 ACAERM O=c1[n-]nc([C@@H]2CCCOC2)o1 70041735 343468556 /nfs/dbraw/zinc/46/85/56/343468556.db2.gz VLQMQJGKNQHRMK-RXMQYKEDSA-N -1 0 170.168 0.257 10 0 ACAERM O=c1[n-]nc([C@H]2CCCOC2)o1 70041733 343468642 /nfs/dbraw/zinc/46/86/42/343468642.db2.gz VLQMQJGKNQHRMK-YFKPBYRVSA-N -1 0 170.168 0.257 10 0 ACAERM O=C([O-])c1ccnn1Cc1ccno1 70210970 343478758 /nfs/dbraw/zinc/47/87/58/343478758.db2.gz JOCHKZASTVKINF-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM CS(=O)(=O)[N-]c1cnoc1 70233237 343484814 /nfs/dbraw/zinc/48/48/14/343484814.db2.gz HHKDZLFPWSLDSY-UHFFFAOYSA-N -1 0 162.170 0.046 10 0 ACAERM CO[N-]C(=O)CSC 70268205 343486003 /nfs/dbraw/zinc/48/60/03/343486003.db2.gz XPEKUMKVOWZQPL-UHFFFAOYSA-N -1 0 135.188 0.027 10 0 ACAERM CCONCCC(=O)[O-] 70286947 343486490 /nfs/dbraw/zinc/48/64/90/343486490.db2.gz MGQDDZFRTWUPSG-UHFFFAOYSA-N -1 0 133.147 0.002 10 0 ACAERM C[C@@]1(c2cnccn2)C[C@H]1C(=O)[O-] 70480089 343488015 /nfs/dbraw/zinc/48/80/15/343488015.db2.gz MRUVUTOEWYJILE-IMTBSYHQSA-N -1 0 178.191 0.839 10 0 ACAERM C[C@]1(c2cnccn2)C[C@@H]1C(=O)[O-] 70480086 343488021 /nfs/dbraw/zinc/48/80/21/343488021.db2.gz MRUVUTOEWYJILE-MUWHJKNJSA-N -1 0 178.191 0.839 10 0 ACAERM C[C@]1(c2cnccn2)C[C@H]1C(=O)[O-] 70480088 343488104 /nfs/dbraw/zinc/48/81/04/343488104.db2.gz MRUVUTOEWYJILE-RCOVLWMOSA-N -1 0 178.191 0.839 10 0 ACAERM CC(=O)N[C@@H]1CCC[C@H]1C(=O)[O-] 70522494 343488583 /nfs/dbraw/zinc/48/85/83/343488583.db2.gz BLDIOZHBYFAKAZ-RNFRBKRXSA-N -1 0 171.196 0.376 10 0 ACAERM CC(=O)N[C@H]1CCC[C@@H]1C(=O)[O-] 70522493 343488764 /nfs/dbraw/zinc/48/87/64/343488764.db2.gz BLDIOZHBYFAKAZ-BQBZGAKWSA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1c1ccncn1 70533986 343488977 /nfs/dbraw/zinc/48/89/77/343488977.db2.gz SORIOTNGJNPGGR-PHDIDXHHSA-N -1 0 164.164 0.665 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1c1ccncn1 70533984 343489057 /nfs/dbraw/zinc/48/90/57/343489057.db2.gz SORIOTNGJNPGGR-RITPCOANSA-N -1 0 164.164 0.665 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1c1ccncn1 70533987 343489112 /nfs/dbraw/zinc/48/91/12/343489112.db2.gz SORIOTNGJNPGGR-NTSWFWBYSA-N -1 0 164.164 0.665 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1c1ccncn1 70533985 343489309 /nfs/dbraw/zinc/48/93/09/343489309.db2.gz SORIOTNGJNPGGR-WDSKDSINSA-N -1 0 164.164 0.665 10 0 ACAERM Cc1cccc(N)c1-c1n[nH]c(=O)[n-]1 70569201 343494155 /nfs/dbraw/zinc/49/41/55/343494155.db2.gz FLEZOBLWJLDHNX-UHFFFAOYSA-N -1 0 190.206 0.656 10 0 ACAERM O=C([O-])C1CN(c2nncs2)C1 70569476 343494481 /nfs/dbraw/zinc/49/44/81/343494481.db2.gz QEHGOWLKIWRGIK-UHFFFAOYSA-N -1 0 185.208 0.059 10 0 ACAERM Cc1csc(N2CC(C(=O)[O-])C2)n1 70569488 343494581 /nfs/dbraw/zinc/49/45/81/343494581.db2.gz OJWUTDFWQYWQGL-UHFFFAOYSA-N -1 0 198.247 0.972 10 0 ACAERM CCn1ccnc1N1CC(C(=O)[O-])C1 70569453 343494640 /nfs/dbraw/zinc/49/46/40/343494640.db2.gz DGMKNCBDPNMPTA-UHFFFAOYSA-N -1 0 195.222 0.424 10 0 ACAERM Cc1cnc(N2CC(C(=O)[O-])C2)nc1 70569467 343494656 /nfs/dbraw/zinc/49/46/56/343494656.db2.gz RVKDQWMEDPDPSD-UHFFFAOYSA-N -1 0 193.206 0.306 10 0 ACAERM CSc1cnc(C(=O)[O-])cn1 70582593 343495368 /nfs/dbraw/zinc/49/53/68/343495368.db2.gz XLIWDQQBVOEZLB-UHFFFAOYSA-N -1 0 170.193 0.897 10 0 ACAERM O=C([O-])c1c[nH]c(=S)cn1 70582596 343495586 /nfs/dbraw/zinc/49/55/86/343495586.db2.gz DBJFGIYRQKQREG-UHFFFAOYSA-N -1 0 156.166 0.464 10 0 ACAERM O=c1[n-]c(-c2ccsc2)n[nH]1 70584060 343496357 /nfs/dbraw/zinc/49/63/57/343496357.db2.gz YGXGTTJONVCHLS-UHFFFAOYSA-N -1 0 167.193 0.827 10 0 ACAERM CC(C)CCc1n[nH]c(=O)[n-]1 70584081 343496404 /nfs/dbraw/zinc/49/64/04/343496404.db2.gz ZIRMNHNPYIQXJD-UHFFFAOYSA-N -1 0 155.201 0.687 10 0 ACAERM O=c1[n-]c(Cc2cccnc2)n[nH]1 70584072 343496431 /nfs/dbraw/zinc/49/64/31/343496431.db2.gz NVFLHFAJXPCDBE-UHFFFAOYSA-N -1 0 176.179 0.084 10 0 ACAERM Clc1nnc(-c2ncccn2)[n-]1 70584190 343496458 /nfs/dbraw/zinc/49/64/58/343496458.db2.gz POMXCULRXQEIRK-UHFFFAOYSA-N -1 0 181.586 0.915 10 0 ACAERM Cc1cccc(Cc2n[nH]c(=O)[n-]2)c1 70584053 343496466 /nfs/dbraw/zinc/49/64/66/343496466.db2.gz BWXDAXPQLGSHSV-UHFFFAOYSA-N -1 0 189.218 0.997 10 0 ACAERM Cc1ccnc(-c2n[nH]c(=O)[n-]2)c1 70584073 343496473 /nfs/dbraw/zinc/49/64/73/343496473.db2.gz RJFYBFQZUMTWAO-UHFFFAOYSA-N -1 0 176.179 0.468 10 0 ACAERM O=c1[n-]c(Cc2ccccn2)n[nH]1 70584103 343496478 /nfs/dbraw/zinc/49/64/78/343496478.db2.gz OXHHQQPWZYQXRG-UHFFFAOYSA-N -1 0 176.179 0.084 10 0 ACAERM O=c1[n-]c(Cc2ccc(F)cc2)n[nH]1 70584108 343496485 /nfs/dbraw/zinc/49/64/85/343496485.db2.gz LMHXXIFEDYSUJO-UHFFFAOYSA-N -1 0 193.181 0.828 10 0 ACAERM CC[C@H](C)c1n[nH]c(=O)[n-]1 70584043 343496524 /nfs/dbraw/zinc/49/65/24/343496524.db2.gz ALXDALUWJYWUAD-BYPYZUCNSA-N -1 0 141.174 0.612 10 0 ACAERM O=c1[n-]c(Cc2cccc(F)c2)n[nH]1 70584049 343496536 /nfs/dbraw/zinc/49/65/36/343496536.db2.gz QVOQZUAITQLFAV-UHFFFAOYSA-N -1 0 193.181 0.828 10 0 ACAERM Cc1csc(Cc2n[nH]c(=O)[n-]2)n1 70584110 343496548 /nfs/dbraw/zinc/49/65/48/343496548.db2.gz GVSJDSPFZBZBDW-UHFFFAOYSA-N -1 0 196.235 0.454 10 0 ACAERM CC[C@@H](C)c1n[nH]c(=O)[n-]1 70584042 343496555 /nfs/dbraw/zinc/49/65/55/343496555.db2.gz ALXDALUWJYWUAD-SCSAIBSYSA-N -1 0 141.174 0.612 10 0 ACAERM O=c1[n-]c(Cc2ccncc2)n[nH]1 70584070 343496646 /nfs/dbraw/zinc/49/66/46/343496646.db2.gz JSOQVIKIZQJRKO-UHFFFAOYSA-N -1 0 176.179 0.084 10 0 ACAERM CC(C)(C)Cc1n[nH]c(=O)[n-]1 70584086 343496671 /nfs/dbraw/zinc/49/66/71/343496671.db2.gz YEHXHRZMDSYREU-UHFFFAOYSA-N -1 0 155.201 0.687 10 0 ACAERM O=c1[n-]c(Cc2cccs2)n[nH]1 70584045 343496679 /nfs/dbraw/zinc/49/66/79/343496679.db2.gz WSEMXNQQAOLFLJ-UHFFFAOYSA-N -1 0 181.220 0.750 10 0 ACAERM O=c1[n-]c(-c2ccoc2)n[nH]1 70584087 343496713 /nfs/dbraw/zinc/49/67/13/343496713.db2.gz WKYBMIAWDDQNQT-UHFFFAOYSA-N -1 0 151.125 0.358 10 0 ACAERM Cc1cccc(-c2n[nH]c(=O)[n-]2)n1 70584114 343496723 /nfs/dbraw/zinc/49/67/23/343496723.db2.gz JNHJXVWULAIWGH-UHFFFAOYSA-N -1 0 176.179 0.468 10 0 ACAERM O=c1[n-]c(Cc2ccccc2F)n[nH]1 70584052 343496737 /nfs/dbraw/zinc/49/67/37/343496737.db2.gz DAMXRTYOLHXLQF-UHFFFAOYSA-N -1 0 193.181 0.828 10 0 ACAERM O=c1[n-]c(CC(F)(F)F)n[nH]1 70584104 343496756 /nfs/dbraw/zinc/49/67/56/343496756.db2.gz ZZTTYSBJSFPDPE-UHFFFAOYSA-N -1 0 167.090 0.203 10 0 ACAERM C[C@]1(C(=O)[O-])CCCN1C(N)=O 70617767 343503632 /nfs/dbraw/zinc/50/36/32/343503632.db2.gz MEQSTLMTDRHBPL-SSDOTTSWSA-N -1 0 172.184 0.004 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCN1C(N)=O 70617768 343503455 /nfs/dbraw/zinc/50/34/55/343503455.db2.gz MEQSTLMTDRHBPL-ZETCQYMHSA-N -1 0 172.184 0.004 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCN1C=O 70617657 343503467 /nfs/dbraw/zinc/50/34/67/343503467.db2.gz JBLOVBCSJRKEAL-ZETCQYMHSA-N -1 0 157.169 0.082 10 0 ACAERM C[C@]1(C(=O)[O-])CCCN1C=O 70617656 343503612 /nfs/dbraw/zinc/50/36/12/343503612.db2.gz JBLOVBCSJRKEAL-SSDOTTSWSA-N -1 0 157.169 0.082 10 0 ACAERM CNC(=O)N1CCC[C@@]1(C)C(=O)[O-] 70618391 343503934 /nfs/dbraw/zinc/50/39/34/343503934.db2.gz BRMYJACSZHCSMR-QMMMGPOBSA-N -1 0 186.211 0.265 10 0 ACAERM CNC(=O)N1CCC[C@]1(C)C(=O)[O-] 70618390 343503960 /nfs/dbraw/zinc/50/39/60/343503960.db2.gz BRMYJACSZHCSMR-MRVPVSSYSA-N -1 0 186.211 0.265 10 0 ACAERM Cc1cc(N)ccc1-c1n[n-]c(=O)o1 70627109 343507075 /nfs/dbraw/zinc/50/70/75/343507075.db2.gz KDTHEZUSQPFIKD-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM Cc1c(N)cccc1-c1n[n-]c(=O)o1 70627117 343507095 /nfs/dbraw/zinc/50/70/95/343507095.db2.gz YMKAGYGDTZTKFV-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM Nc1cccc(-c2n[n-]c(=O)o2)c1 70627115 343507146 /nfs/dbraw/zinc/50/71/46/343507146.db2.gz FMEJFHGVOSDBJC-UHFFFAOYSA-N -1 0 177.163 0.612 10 0 ACAERM Nc1ccc(-c2n[n-]c(=O)o2)c(F)c1 70627119 343507180 /nfs/dbraw/zinc/50/71/80/343507180.db2.gz LEQKXCZSOGIMCQ-UHFFFAOYSA-N -1 0 195.153 0.751 10 0 ACAERM Nc1ccc(F)cc1-c1n[n-]c(=O)o1 70627118 343507209 /nfs/dbraw/zinc/50/72/09/343507209.db2.gz XGFGVRSPVHYAIU-UHFFFAOYSA-N -1 0 195.153 0.751 10 0 ACAERM Cc1cccc(N)c1-c1n[n-]c(=O)o1 70627116 343507267 /nfs/dbraw/zinc/50/72/67/343507267.db2.gz KPYCWORLHRLMFI-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM Cc1cc(-c2n[n-]c(=O)o2)ccc1N 70627110 343507314 /nfs/dbraw/zinc/50/73/14/343507314.db2.gz MIWHBHINUZHBCG-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM Cc1cccc(-c2n[n-]c(=O)o2)c1N 70627121 343507319 /nfs/dbraw/zinc/50/73/19/343507319.db2.gz KKLFZPUEXDTNKX-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM Cc1ccc(-c2n[n-]c(=O)o2)cc1N 70627120 343507397 /nfs/dbraw/zinc/50/73/97/343507397.db2.gz GFUGBLSCBREYDG-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM O=CNc1cc(C(=O)[O-])ccn1 70655556 343520740 /nfs/dbraw/zinc/52/07/40/343520740.db2.gz RAWCSRDGEHVNED-UHFFFAOYSA-N -1 0 166.136 0.348 10 0 ACAERM C=CC(=O)Nc1cc(C(=O)[O-])ccn1 70655553 343520742 /nfs/dbraw/zinc/52/07/42/343520742.db2.gz RQPGUAJOQLOWJJ-UHFFFAOYSA-N -1 0 192.174 0.904 10 0 ACAERM C=CC(=O)Nc1cnccc1C(=O)[O-] 70655501 343520853 /nfs/dbraw/zinc/52/08/53/343520853.db2.gz OPRGGSNTBSQCRS-UHFFFAOYSA-N -1 0 192.174 0.904 10 0 ACAERM O=CNc1cnccc1C(=O)[O-] 70655505 343520909 /nfs/dbraw/zinc/52/09/09/343520909.db2.gz ATBUDJHYSXDZES-UHFFFAOYSA-N -1 0 166.136 0.348 10 0 ACAERM NC(=O)Nc1cnccc1C(=O)[O-] 70655518 343520989 /nfs/dbraw/zinc/52/09/89/343520989.db2.gz DWFSOVFCWIZDLL-UHFFFAOYSA-N -1 0 181.151 0.270 10 0 ACAERM Cc1ccnn1C/C=C/C(=O)[O-] 70685129 343524824 /nfs/dbraw/zinc/52/48/24/343524824.db2.gz XZPUYINLMQJCEU-NSCUHMNNSA-N -1 0 166.180 0.832 10 0 ACAERM O=C([O-])c1ccn(C[C@H]2CCCO2)n1 70707344 343525949 /nfs/dbraw/zinc/52/59/49/343525949.db2.gz QBFVXBWAOVIPAX-SSDOTTSWSA-N -1 0 196.206 0.760 10 0 ACAERM O=C([O-])c1ccn([C@@H]2CCOC2)n1 70707245 343525990 /nfs/dbraw/zinc/52/59/90/343525990.db2.gz PSNIKTCUVAIWRP-ZCFIWIBFSA-N -1 0 182.179 0.543 10 0 ACAERM Cc1[nH]ncc1-c1nc(C(=O)[O-])no1 70706128 343526028 /nfs/dbraw/zinc/52/60/28/343526028.db2.gz XOPUMAACXNNDLR-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1ccn(C[C@@H]2CCCO2)n1 70707340 343526043 /nfs/dbraw/zinc/52/60/43/343526043.db2.gz QBFVXBWAOVIPAX-ZETCQYMHSA-N -1 0 196.206 0.760 10 0 ACAERM O=C([O-])c1ccn(Cc2ncon2)n1 70707405 343526044 /nfs/dbraw/zinc/52/60/44/343526044.db2.gz JFTFNCSSOIWQGZ-UHFFFAOYSA-N -1 0 194.150 0.013 10 0 ACAERM O=C([O-])c1ccn(Cc2ccno2)n1 70707199 343526108 /nfs/dbraw/zinc/52/61/08/343526108.db2.gz DUTTWVMEIOIZGN-UHFFFAOYSA-N -1 0 193.162 0.618 10 0 ACAERM O=C([O-])c1ccn([C@H]2CCOC2)n1 70707248 343526122 /nfs/dbraw/zinc/52/61/22/343526122.db2.gz PSNIKTCUVAIWRP-LURJTMIESA-N -1 0 182.179 0.543 10 0 ACAERM Cc1n[nH]cc1-c1n[n-]c(=O)o1 70706270 343526140 /nfs/dbraw/zinc/52/61/40/343526140.db2.gz ZIBFXAWZKLCQJD-UHFFFAOYSA-N -1 0 166.140 0.061 10 0 ACAERM Cc1nccn1C[C@@](C)(O)C(=O)[O-] 70713709 343526552 /nfs/dbraw/zinc/52/65/52/343526552.db2.gz MXUXDKLNEMVNTM-MRVPVSSYSA-N -1 0 184.195 0.027 10 0 ACAERM O=C([O-])c1ccn(CC2CC2)n1 70707656 343526561 /nfs/dbraw/zinc/52/65/61/343526561.db2.gz LHAASGVOMALSIH-UHFFFAOYSA-N -1 0 166.180 0.991 10 0 ACAERM Cc1cnn(C[C@](C)(O)C(=O)[O-])c1 70713822 343526623 /nfs/dbraw/zinc/52/66/23/343526623.db2.gz ICZGTFLYGZXHPX-QMMMGPOBSA-N -1 0 184.195 0.027 10 0 ACAERM Cc1nccn1C[C@](C)(O)C(=O)[O-] 70713708 343526645 /nfs/dbraw/zinc/52/66/45/343526645.db2.gz MXUXDKLNEMVNTM-QMMMGPOBSA-N -1 0 184.195 0.027 10 0 ACAERM Cc1ccnn1C[C@@](C)(O)C(=O)[O-] 70713975 343526855 /nfs/dbraw/zinc/52/68/55/343526855.db2.gz VBNQWKCVYGEOGV-MRVPVSSYSA-N -1 0 184.195 0.027 10 0 ACAERM Cc1ccnn1C[C@](C)(O)C(=O)[O-] 70713974 343526901 /nfs/dbraw/zinc/52/69/01/343526901.db2.gz VBNQWKCVYGEOGV-QMMMGPOBSA-N -1 0 184.195 0.027 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])CC[C@@H](C)C1 70764148 343529058 /nfs/dbraw/zinc/52/90/58/343529058.db2.gz DBKDQINETWSXCV-MUWHJKNJSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CC[C@@H](C)C1 70764146 343529077 /nfs/dbraw/zinc/52/90/77/343529077.db2.gz DBKDQINETWSXCV-HZGVNTEJSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1CC[C@](C(=O)[O-])(N(C)C=O)C1 70764200 343529080 /nfs/dbraw/zinc/52/90/80/343529080.db2.gz MJKCNTUEZTUKRQ-APPZFPTMSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H]1CC[C@@](C(=O)[O-])(N(C)C=O)C1 70764198 343529139 /nfs/dbraw/zinc/52/91/39/343529139.db2.gz MJKCNTUEZTUKRQ-VXNVDRBHSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H]1CC[C@@](NC=O)(C(=O)[O-])C1 70764224 343529209 /nfs/dbraw/zinc/52/92/09/343529209.db2.gz ZVZUCQVCSXDSRC-SVRRBLITSA-N -1 0 171.196 0.376 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CC[C@H](C)C1 70764147 343529251 /nfs/dbraw/zinc/52/92/51/343529251.db2.gz DBKDQINETWSXCV-IMTBSYHQSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])CC[C@H](C)C1 70764149 343529256 /nfs/dbraw/zinc/52/92/56/343529256.db2.gz DBKDQINETWSXCV-RCOVLWMOSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H]1CC[C@@](NC=O)(C(=O)[O-])C1 70764225 343529267 /nfs/dbraw/zinc/52/92/67/343529267.db2.gz ZVZUCQVCSXDSRC-XPUUQOCRSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@H]1CC[C@](C(=O)[O-])(N(C)C=O)C1 70764201 343529271 /nfs/dbraw/zinc/52/92/71/343529271.db2.gz MJKCNTUEZTUKRQ-CBAPKCEASA-N -1 0 185.223 0.718 10 0 ACAERM CC1=C(C)C(=O)N([C@H](C)C(=O)[O-])C1=O 70800661 343532128 /nfs/dbraw/zinc/53/21/28/343532128.db2.gz JPSIFXMTNVRTTP-ZCFIWIBFSA-N -1 0 197.190 0.165 10 0 ACAERM CC1=C(C)C(=O)N([C@@H](C)C(=O)[O-])C1=O 70800659 343532216 /nfs/dbraw/zinc/53/22/16/343532216.db2.gz JPSIFXMTNVRTTP-LURJTMIESA-N -1 0 197.190 0.165 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)N(C)C 70800775 343532849 /nfs/dbraw/zinc/53/28/49/343532849.db2.gz HZSQDLWNZJGXSJ-WAYWQWQTSA-N -1 0 171.196 0.496 10 0 ACAERM CNC(=O)/C(C)=C(/C)C(=O)[O-] 70800958 343532968 /nfs/dbraw/zinc/53/29/68/343532968.db2.gz LVPCPTFRLRXWFD-PLNGDYQASA-N -1 0 157.169 0.153 10 0 ACAERM COC(=O)Nc1cc(C(=O)[O-])n[nH]1 70821196 343533499 /nfs/dbraw/zinc/53/34/99/343533499.db2.gz UIGNRZUWCWNUDW-UHFFFAOYSA-N -1 0 185.139 0.286 10 0 ACAERM CCc1cc(N)nn1CC(=O)[O-] 70824980 343533781 /nfs/dbraw/zinc/53/37/81/343533781.db2.gz ADJLTCVNJWBDSY-UHFFFAOYSA-N -1 0 169.184 0.112 10 0 ACAERM Cc1nn(CC(=O)[O-])c(N)c1Cl 70824711 343533828 /nfs/dbraw/zinc/53/38/28/343533828.db2.gz YQNJANZKENQUEH-UHFFFAOYSA-N -1 0 189.602 0.512 10 0 ACAERM CCO[C@H](C)c1n[nH]c(=O)[n-]1 70833796 343535182 /nfs/dbraw/zinc/53/51/82/343535182.db2.gz MTZUGVQUMOROGD-SCSAIBSYSA-N -1 0 157.173 0.196 10 0 ACAERM CCO[C@@H](C)c1nc(=O)o[n-]1 70832775 343535253 /nfs/dbraw/zinc/53/52/53/343535253.db2.gz ZEDIKWPABBZRIK-BYPYZUCNSA-N -1 0 158.157 0.460 10 0 ACAERM Cn1cc(-n2c(N)n[n-]c2=S)cn1 70881654 343538254 /nfs/dbraw/zinc/53/82/54/343538254.db2.gz MSCDBZKQWHMYPF-UHFFFAOYSA-N -1 0 196.239 0.246 10 0 ACAERM O=C([O-])/C=C/Cn1ccsc1=O 70914313 343541369 /nfs/dbraw/zinc/54/13/69/343541369.db2.gz AUNDSNWRBCLWCF-OWOJBTEDSA-N -1 0 185.204 0.551 10 0 ACAERM NC(=O)c1ccc(N)c([S-])c1 71010028 343547639 /nfs/dbraw/zinc/54/76/39/343547639.db2.gz OTGJNVPBOHUVKZ-UHFFFAOYSA-N -1 0 168.221 0.656 10 0 ACAERM CNC(=O)c1ccc(N)c([S-])c1 71010255 343547852 /nfs/dbraw/zinc/54/78/52/343547852.db2.gz LIEYVKOVRDNHNO-UHFFFAOYSA-N -1 0 182.248 0.917 10 0 ACAERM S=c1[n-]nnn1[C@H]1CCCOC1 71023433 343548737 /nfs/dbraw/zinc/54/87/37/343548737.db2.gz YZMSRPRTWULZCY-YFKPBYRVSA-N -1 0 186.240 0.313 10 0 ACAERM CCc1ccc(S(=O)(=O)[O-])cn1 71255874 343551421 /nfs/dbraw/zinc/55/14/21/343551421.db2.gz YEMUOVGPLRZEGM-UHFFFAOYSA-N -1 0 187.220 0.891 10 0 ACAERM O=C([O-])CCc1c(O)cc(O)cc1O 71452043 343553003 /nfs/dbraw/zinc/55/30/03/343553003.db2.gz NHBWEVUZPWVWTL-UHFFFAOYSA-N -1 0 198.174 0.821 10 0 ACAERM Cc1nc(C)c(CC(=O)[O-])[nH]1 71482770 343553414 /nfs/dbraw/zinc/55/34/14/343553414.db2.gz QRWXWXAGUJBTAM-UHFFFAOYSA-N -1 0 154.169 0.654 10 0 ACAERM CC(C)N1CCO[C@@H](C)[C@@H]1C(=O)[O-] 71478215 343553420 /nfs/dbraw/zinc/55/34/20/343553420.db2.gz LVGVVKCOGMIKAA-JGVFFNPUSA-N -1 0 187.239 0.569 10 0 ACAERM CC(C)N1CCO[C@H](C)[C@H]1C(=O)[O-] 71478216 343553581 /nfs/dbraw/zinc/55/35/81/343553581.db2.gz LVGVVKCOGMIKAA-SFYZADRCSA-N -1 0 187.239 0.569 10 0 ACAERM Cc1nc[nH]c1CCC(=O)[O-] 71485202 343553642 /nfs/dbraw/zinc/55/36/42/343553642.db2.gz SQHYTBSLFKLRLZ-UHFFFAOYSA-N -1 0 154.169 0.735 10 0 ACAERM Cc1nnc(/C=C/C(=O)[O-])o1 71495499 343553967 /nfs/dbraw/zinc/55/39/67/343553967.db2.gz VATRHMCOWYJEIE-NSCUHMNNSA-N -1 0 154.125 0.476 10 0 ACAERM CCc1nc(C(=O)[O-])cn1C 71494004 343554129 /nfs/dbraw/zinc/55/41/29/343554129.db2.gz YXESICMGYLIZRQ-UHFFFAOYSA-N -1 0 154.169 0.681 10 0 ACAERM Cc1nc(C)n(C)c1C(=O)[O-] 71493994 343554221 /nfs/dbraw/zinc/55/42/21/343554221.db2.gz XYGWKHFSUJNVDY-UHFFFAOYSA-N -1 0 154.169 0.735 10 0 ACAERM Cc1nc(C(=O)[O-])cc(N(C)C)n1 71498621 343555189 /nfs/dbraw/zinc/55/51/89/343555189.db2.gz NOZLTSPQTJYGOA-UHFFFAOYSA-N -1 0 181.195 0.549 10 0 ACAERM CC(C)c1nc(Cl)[n-]c(=O)n1 72192372 343560020 /nfs/dbraw/zinc/56/00/20/343560020.db2.gz ZHYFSJKXYBEHFV-UHFFFAOYSA-N -1 0 173.603 0.942 10 0 ACAERM CCc1nc(Cl)[n-]c(=O)n1 72192368 343560175 /nfs/dbraw/zinc/56/01/75/343560175.db2.gz JKINQTFSEIPIOE-UHFFFAOYSA-N -1 0 159.576 0.793 10 0 ACAERM C[C@H](O[C@H]1CCOC1)C(=O)[O-] 82452464 343604141 /nfs/dbraw/zinc/60/41/41/343604141.db2.gz VDHNVQTZZQKYKU-WDSKDSINSA-N -1 0 160.169 0.265 10 0 ACAERM CC1=C(C)N[C@@H](C(=O)[O-])C=N1 72230750 343567022 /nfs/dbraw/zinc/56/70/22/343567022.db2.gz GWWYWBHAUKRUMB-ZCFIWIBFSA-N -1 0 154.169 0.365 10 0 ACAERM CC1=C(C)N[C@H](C(=O)[O-])C=N1 72230751 343567149 /nfs/dbraw/zinc/56/71/49/343567149.db2.gz GWWYWBHAUKRUMB-LURJTMIESA-N -1 0 154.169 0.365 10 0 ACAERM Cc1ncc2c(=O)n([O-])ccc2n1 72416338 343570457 /nfs/dbraw/zinc/57/04/57/343570457.db2.gz LXUAAJXUSWTSPF-UHFFFAOYSA-N -1 0 177.163 0.337 10 0 ACAERM O=C([O-])c1cnc2cncnc2c1O 74273762 343571761 /nfs/dbraw/zinc/57/17/61/343571761.db2.gz FCCLQUZRPFYPJY-UHFFFAOYSA-N -1 0 191.146 0.016 10 0 ACAERM O=Cc1csc(C(=O)[O-])n1 74342373 343572650 /nfs/dbraw/zinc/57/26/50/343572650.db2.gz XGSILLCUXWMHQN-UHFFFAOYSA-N -1 0 157.150 0.654 10 0 ACAERM O=C(c1n[nH]c(=O)[n-]1)N1CCCCC1 74721416 343573702 /nfs/dbraw/zinc/57/37/02/343573702.db2.gz HFCBMCWRLGYQMP-UHFFFAOYSA-N -1 0 196.210 0.136 10 0 ACAERM COC([O-])=NC(=O)c1ccc(N)cc1 78141445 343581732 /nfs/dbraw/zinc/58/17/32/343581732.db2.gz VZQZAUJGWJOWEI-UHFFFAOYSA-N -1 0 194.190 0.765 10 0 ACAERM O=C1C=C(Cl)NN(Cl)[N-]1 79047579 343586559 /nfs/dbraw/zinc/58/65/59/343586559.db2.gz HOYFBKKXZRYNHZ-UHFFFAOYSA-N -1 0 167.983 0.072 10 0 ACAERM CCOCC[C@@H](C#N)C(=O)[O-] 80021049 343590260 /nfs/dbraw/zinc/59/02/60/343590260.db2.gz OVWINISJHZQCKW-LURJTMIESA-N -1 0 157.169 0.637 10 0 ACAERM CCOCC[C@H](C#N)C(=O)[O-] 80021050 343590365 /nfs/dbraw/zinc/59/03/65/343590365.db2.gz OVWINISJHZQCKW-ZCFIWIBFSA-N -1 0 157.169 0.637 10 0 ACAERM CCS(=O)(=O)/C=C\C(=O)[O-] 80307925 343591179 /nfs/dbraw/zinc/59/11/79/343591179.db2.gz ILZDLDYFUFHBAS-ARJAWSKDSA-N -1 0 164.182 0.019 10 0 ACAERM CCCC(=O)NC(=O)[O-] 80498488 343591732 /nfs/dbraw/zinc/59/17/32/343591732.db2.gz ODLHIZKXXORSRZ-UHFFFAOYSA-N -1 0 131.131 0.581 10 0 ACAERM O=C([O-])[C@H](O)c1cc(O)cc(O)c1 80455069 343592094 /nfs/dbraw/zinc/59/20/94/343592094.db2.gz ACBSELYNRWEGMU-SSDOTTSWSA-N -1 0 184.147 0.216 10 0 ACAERM CCC(=O)N(C)[C@@H](C(=O)[O-])C(C)C 82242040 343596470 /nfs/dbraw/zinc/59/64/70/343596470.db2.gz BNOXONUODRIQGX-MRVPVSSYSA-N -1 0 187.239 0.964 10 0 ACAERM Cc1[nH]nc2nc(CC(=O)[O-])ncc12 82389080 343600146 /nfs/dbraw/zinc/60/01/46/343600146.db2.gz WMOPSRZSNXPIQH-UHFFFAOYSA-N -1 0 192.178 0.288 10 0 ACAERM CCc1[nH]nc2nc(C(=O)[O-])ncc12 82389081 343600173 /nfs/dbraw/zinc/60/01/73/343600173.db2.gz ZZEOQINXEIGYSV-UHFFFAOYSA-N -1 0 192.178 0.614 10 0 ACAERM Cc1[nH]nc2nc(C(=O)[O-])ncc12 82403606 343601113 /nfs/dbraw/zinc/60/11/13/343601113.db2.gz XOUKSUNWBJGVOZ-UHFFFAOYSA-N -1 0 178.151 0.360 10 0 ACAERM CCn1nc(C(=O)[O-])cc1N 82406794 343601958 /nfs/dbraw/zinc/60/19/58/343601958.db2.gz PVERCSMEKLPBPH-UHFFFAOYSA-N -1 0 155.157 0.183 10 0 ACAERM Cc1n[nH]c(CC(=O)[O-])c1C 82409253 343602661 /nfs/dbraw/zinc/60/26/61/343602661.db2.gz LDOLRTRTEIZUSH-UHFFFAOYSA-N -1 0 154.169 0.654 10 0 ACAERM C[C@H](O[C@@H]1CCOC1)C(=O)[O-] 82452461 343604120 /nfs/dbraw/zinc/60/41/20/343604120.db2.gz VDHNVQTZZQKYKU-NTSWFWBYSA-N -1 0 160.169 0.265 10 0 ACAERM Cc1cc(C(=O)C(=O)[O-])c(C)[nH]1 82587667 343606925 /nfs/dbraw/zinc/60/69/25/343606925.db2.gz QJNVQJWDPGIHFU-UHFFFAOYSA-N -1 0 167.164 0.899 10 0 ACAERM Cc1ncn([C@H](C)C(=O)[O-])n1 82655480 343608953 /nfs/dbraw/zinc/60/89/53/343608953.db2.gz ZMNIFUPSXOWURI-SCSAIBSYSA-N -1 0 155.157 0.232 10 0 ACAERM Cc1ncn([C@@H](C)C(=O)[O-])n1 82655479 343609293 /nfs/dbraw/zinc/60/92/93/343609293.db2.gz ZMNIFUPSXOWURI-BYPYZUCNSA-N -1 0 155.157 0.232 10 0 ACAERM Cc1nc2cccnc2n1CC(=O)[O-] 82655716 343609301 /nfs/dbraw/zinc/60/93/01/343609301.db2.gz SAJPAEDZAIQTIL-UHFFFAOYSA-N -1 0 191.190 0.824 10 0 ACAERM CC(C)OC(=O)c1cc([O-])[nH]c(=O)c1 82699480 343610841 /nfs/dbraw/zinc/61/08/41/343610841.db2.gz NFWWUHYEBMPDSK-UHFFFAOYSA-N -1 0 197.190 0.646 10 0 ACAERM Cc1cc([C@@H](C)C(=O)[O-])[nH]n1 82842953 343613350 /nfs/dbraw/zinc/61/33/50/343613350.db2.gz ITSNLELDXYDCFD-RXMQYKEDSA-N -1 0 154.169 0.906 10 0 ACAERM Cc1nc(C(=O)[O-])ccc1N 82841272 343613647 /nfs/dbraw/zinc/61/36/47/343613647.db2.gz ODXWNZYERGNWKK-UHFFFAOYSA-N -1 0 152.153 0.670 10 0 ACAERM Cc1cc([C@H](C)C(=O)[O-])[nH]n1 82842955 343613652 /nfs/dbraw/zinc/61/36/52/343613652.db2.gz ITSNLELDXYDCFD-YFKPBYRVSA-N -1 0 154.169 0.906 10 0 ACAERM Cc1ccn2cc(C(=O)[O-])nc2n1 82869348 343614403 /nfs/dbraw/zinc/61/44/03/343614403.db2.gz MIZIOIUAYSENDD-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM COC(=O)C=C([O-])c1ncc[nH]1 83270536 343618043 /nfs/dbraw/zinc/61/80/43/343618043.db2.gz KGDXQLFVJILZOM-UHFFFAOYSA-N -1 0 168.152 0.156 10 0 ACAERM Cc1nc(C=CC(=O)[O-])c[nH]1 83329640 343618768 /nfs/dbraw/zinc/61/87/68/343618768.db2.gz CPSIAPNNZKIFKI-IHWYPQMZSA-N -1 0 152.153 0.816 10 0 ACAERM C[C@H]1OC[C@H]1CC(=O)[O-] 83428614 343620058 /nfs/dbraw/zinc/62/00/58/343620058.db2.gz VORXDZUKCOQWJO-RFZPGFLSSA-N -1 0 130.143 0.496 10 0 ACAERM CCn1ncc(N)c1C(=O)[O-] 83745493 343623483 /nfs/dbraw/zinc/62/34/83/343623483.db2.gz VIFXYTRYPVXTKH-UHFFFAOYSA-N -1 0 155.157 0.183 10 0 ACAERM COCOc1cccnc1C(=O)[O-] 83748428 343624292 /nfs/dbraw/zinc/62/42/92/343624292.db2.gz XPQICLRVFZGTLR-UHFFFAOYSA-N -1 0 183.163 0.763 10 0 ACAERM Cn1c(CC(=O)[O-])cccc1=O 84233868 343632742 /nfs/dbraw/zinc/63/27/42/343632742.db2.gz BLLPFAKDGAMEOT-UHFFFAOYSA-N -1 0 167.164 0.012 10 0 ACAERM Cc1cc(C(=O)[O-])c2c[nH]nc2n1 84230018 343632744 /nfs/dbraw/zinc/63/27/44/343632744.db2.gz OENGXHQUFFBSJW-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM O=C([O-])c1c2[nH]cccc-2[nH]c1=O 84238130 343633111 /nfs/dbraw/zinc/63/31/11/343633111.db2.gz ARSBULMVDSNXBR-YFKPBYRVSA-N -1 0 178.147 0.202 10 0 ACAERM O=C([O-])[C@H](O)CCC(F)(F)F 84379440 343635220 /nfs/dbraw/zinc/63/52/20/343635220.db2.gz IQFJCMWLQCJNHL-GSVOUGTGSA-N -1 0 172.102 0.774 10 0 ACAERM O=C([O-])C1CN(C(=O)NCC2CC2)C1 84407630 343635884 /nfs/dbraw/zinc/63/58/84/343635884.db2.gz BIFRYJGITQCZBD-UHFFFAOYSA-N -1 0 198.222 0.122 10 0 ACAERM CCN(C)C(=O)N1CC(C(=O)[O-])C1 84407684 343635911 /nfs/dbraw/zinc/63/59/11/343635911.db2.gz DBBWADRIDBJCHG-UHFFFAOYSA-N -1 0 186.211 0.075 10 0 ACAERM CN(C)C(=O)N[C@@H]1C=C[C@H](C(=O)[O-])C1 86087827 343649124 /nfs/dbraw/zinc/64/91/24/343649124.db2.gz XRCLBMBEEJRHQG-NKWVEPMBSA-N -1 0 198.222 0.287 10 0 ACAERM CN(C)C(=O)N[C@H]1C=C[C@H](C(=O)[O-])C1 86087825 343649314 /nfs/dbraw/zinc/64/93/14/343649314.db2.gz XRCLBMBEEJRHQG-BQBZGAKWSA-N -1 0 198.222 0.287 10 0 ACAERM CC(C)[C@@H](CO)[N-]C(=O)C(F)(F)F 86128464 343649900 /nfs/dbraw/zinc/64/99/00/343649900.db2.gz FQZWCAOSJGKODD-RXMQYKEDSA-N -1 0 199.172 0.682 10 0 ACAERM COCCOCC(C)(C)C(=O)[O-] 86593146 343652865 /nfs/dbraw/zinc/65/28/65/343652865.db2.gz KMSZTNIWLJJBMQ-UHFFFAOYSA-N -1 0 176.212 0.760 10 0 ACAERM COCOc1ccc(C(=O)[O-])nc1 86792545 343655013 /nfs/dbraw/zinc/65/50/13/343655013.db2.gz OOKYREUGHKDTQB-UHFFFAOYSA-N -1 0 183.163 0.763 10 0 ACAERM CCc1cnc(N)c(C(=O)[O-])n1 88189987 343669039 /nfs/dbraw/zinc/66/90/39/343669039.db2.gz XIJZOFKRLCJGQM-UHFFFAOYSA-N -1 0 167.168 0.319 10 0 ACAERM Cc1cn2cncc2c(C(=O)[O-])n1 89195454 343672237 /nfs/dbraw/zinc/67/22/37/343672237.db2.gz ZQXIIYXYOBEHJE-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1ncn2ccnc(C(=O)[O-])c12 89195461 343672284 /nfs/dbraw/zinc/67/22/84/343672284.db2.gz QSZYWSUGEMUYGJ-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1cc2n[nH]cc2c(C(=O)[O-])n1 89220051 343673195 /nfs/dbraw/zinc/67/31/95/343673195.db2.gz KMUVVJRFBJECNM-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Cc1[nH]c(=O)nc2cn[n-]c12 89211840 343673228 /nfs/dbraw/zinc/67/32/28/343673228.db2.gz UUASXCRWRWPFQN-UHFFFAOYSA-N -1 0 150.141 0.676 10 0 ACAERM Cc1cnc(C(=O)[O-])c2c[nH]nc12 89220046 343673386 /nfs/dbraw/zinc/67/33/86/343673386.db2.gz ZPGDWCISOOYXNP-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Cc1cc(C(=O)[O-])nc2cncn12 89210740 343673410 /nfs/dbraw/zinc/67/34/10/343673410.db2.gz AEZPLHXBFWBUIE-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1cc(C(=O)[O-])n2cncc2n1 89210744 343673430 /nfs/dbraw/zinc/67/34/30/343673430.db2.gz BETBAJXVJFROBW-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM Cc1n[n-]c2nc(=S)[nH]c(N)c12 89222377 343673979 /nfs/dbraw/zinc/67/39/79/343673979.db2.gz SJPBQDPCBXUCHE-UHFFFAOYSA-N -1 0 181.224 0.906 10 0 ACAERM Cc1n[n-]c2nc(=S)[nH]cc12 89222198 343673989 /nfs/dbraw/zinc/67/39/89/343673989.db2.gz PAKYFFZFNJUNOO-UHFFFAOYSA-N -1 0 166.209 0.950 10 0 ACAERM C[C@](O)(C(=O)[O-])C(=O)c1ccccc1 91368685 343678129 /nfs/dbraw/zinc/67/81/29/343678129.db2.gz QDKWGDGOZFRLGA-SNVBAGLBSA-N -1 0 194.186 0.705 10 0 ACAERM CC[C@H](C(=O)[O-])c1nc[nH]n1 95079495 343679584 /nfs/dbraw/zinc/67/95/84/343679584.db2.gz CWPPFGCQHSERBR-BYPYZUCNSA-N -1 0 155.157 0.383 10 0 ACAERM C[C@H](c1cnccn1)S(=O)(=O)[O-] 95088649 343679988 /nfs/dbraw/zinc/67/99/88/343679988.db2.gz BJGGUOTZKAGXSG-RXMQYKEDSA-N -1 0 188.208 0.425 10 0 ACAERM CCc1cc(C(=O)[O-])c[nH]c1=O 95081452 343680106 /nfs/dbraw/zinc/68/01/06/343680106.db2.gz JHZUBZXZJQMLQI-UHFFFAOYSA-N -1 0 167.164 0.636 10 0 ACAERM Cc1ccnc(S(=O)(=O)[O-])n1 95090538 343680791 /nfs/dbraw/zinc/68/07/91/343680791.db2.gz ABBLDOPYHFOVOT-UHFFFAOYSA-N -1 0 174.181 0.032 10 0 ACAERM Cc1nccnc1N1CC(C(=O)[O-])C1 95090554 343680795 /nfs/dbraw/zinc/68/07/95/343680795.db2.gz AFVOMGZYTWBBPN-UHFFFAOYSA-N -1 0 193.206 0.306 10 0 ACAERM Cc1c([O-])n2ccsc2nc1=O 95630016 343684920 /nfs/dbraw/zinc/68/49/20/343684920.db2.gz DAGPVGYFBHXUKU-UHFFFAOYSA-N -1 0 182.204 0.770 10 0 ACAERM CNC(=O)c1cccc(C=O)c1[O-] 95723352 343685926 /nfs/dbraw/zinc/68/59/26/343685926.db2.gz OVFBIPFYXDGUIF-UHFFFAOYSA-N -1 0 179.175 0.564 10 0 ACAERM CNC(=O)c1ccc(F)cc1[O-] 95712328 343685973 /nfs/dbraw/zinc/68/59/73/343685973.db2.gz DGHUWJXRAAGAJR-UHFFFAOYSA-N -1 0 169.155 0.891 10 0 ACAERM Cc1nc(N)[n-]c(=O)c1Cl 95756197 343687717 /nfs/dbraw/zinc/68/77/17/343687717.db2.gz ONGTVDNWEWISGD-UHFFFAOYSA-N -1 0 159.576 0.314 10 0 ACAERM C[C@H]1OCC/C1=C\C(=O)[O-] 95883652 343689163 /nfs/dbraw/zinc/68/91/63/343689163.db2.gz KZCJEVDTJZUVFU-YWSOBTQUSA-N -1 0 142.154 0.806 10 0 ACAERM O=C([O-])c1cc2c[nH]c(=O)cc2[nH]1 95919922 343689588 /nfs/dbraw/zinc/68/95/88/343689588.db2.gz ANBCHPASWUKYCU-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM Nc1cc2cc[nH]c2nc1C(=O)[O-] 95919836 343689732 /nfs/dbraw/zinc/68/97/32/343689732.db2.gz NCKWYRYFKSBCKW-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 in-vitro ACAERM C[C@H]1O[C@@H]([C@@H](C)O)C[C@@H]1C(=O)[O-] 95943600 343692085 /nfs/dbraw/zinc/69/20/85/343692085.db2.gz KNZVIVWRQOLUAU-MVIOUDGNSA-N -1 0 174.196 0.245 10 0 ACAERM Nc1c[nH]c2cc(C(=O)[O-])nc-2c1 96320726 343695772 /nfs/dbraw/zinc/69/57/72/343695772.db2.gz PPJWWYIASTXSNX-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM Nc1cc([O-])c2[nH]c(=O)sc2c1 96320677 343695811 /nfs/dbraw/zinc/69/58/11/343695811.db2.gz GGXUQWYXWLFGDY-UHFFFAOYSA-N -1 0 182.204 0.877 10 0 ACAERM O=C([O-])c1nc2[nH]ccc2cc1O 96320721 343695904 /nfs/dbraw/zinc/69/59/04/343695904.db2.gz OVMCALZUJYHWBF-UHFFFAOYSA-N -1 0 178.147 0.967 10 0 ACAERM O=C([O-])c1nnc2cnccc2c1O 96320792 343695906 /nfs/dbraw/zinc/69/59/06/343695906.db2.gz LYIUVJJXEQTDOG-UHFFFAOYSA-N -1 0 191.146 0.429 10 0 ACAERM Nc1nccc2c(C(=O)[O-])c[nH]c12 96320751 343696054 /nfs/dbraw/zinc/69/60/54/343696054.db2.gz HUUVKLRQVLHZOY-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM O=C([O-])c1nc2cnccc2oc1=O 96321392 343696252 /nfs/dbraw/zinc/69/62/52/343696252.db2.gz UHOSHPCTMOIBSZ-UHFFFAOYSA-N -1 0 192.130 0.281 10 0 ACAERM O=C([O-])c1ccc2c(=O)occ-2[nH]1 96321284 343696258 /nfs/dbraw/zinc/69/62/58/343696258.db2.gz JFMXTEIUYYGHAL-UHFFFAOYSA-N -1 0 179.131 0.450 10 0 ACAERM Nc1cccc2nc(C(=O)[O-])cn12 96320907 343696276 /nfs/dbraw/zinc/69/62/76/343696276.db2.gz FXBKIPFGVBWIDO-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM Cc1cnn2ncc(C(=O)[O-])c2c1 96321397 343696297 /nfs/dbraw/zinc/69/62/97/343696297.db2.gz JHRSZUIZHQWYGR-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 in-vitro ACAERM Cc1[nH]nc2nccc(C(=O)[O-])c12 96321164 343696333 /nfs/dbraw/zinc/69/63/33/343696333.db2.gz LRFQQKMCPYNVAV-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM Cc1cc[nH]c2c(C(=O)[O-])c(=O)[nH]c1-2 96321367 343696403 /nfs/dbraw/zinc/69/64/03/343696403.db2.gz OSANDYHLUZXKBO-YFKPBYRVSA-N -1 0 192.174 0.510 10 0 ACAERM Nc1cccc2nc(CC(=O)[O-])cn12 96321249 343696405 /nfs/dbraw/zinc/69/64/05/343696405.db2.gz JOPDDUBGGQOEKT-UHFFFAOYSA-N -1 0 191.190 0.544 10 0 ACAERM Nc1c(C(=O)[O-])cnc2[nH]ccc12 96321050 343696439 /nfs/dbraw/zinc/69/64/39/343696439.db2.gz UNLQOOMUXYGEQC-UHFFFAOYSA-N -1 0 177.163 0.843 10 0 ACAERM Cc1cc(C(=O)[O-])nc2c(F)cnn12 96320942 343696443 /nfs/dbraw/zinc/69/64/43/343696443.db2.gz WQUBEQWWRFBQBE-UHFFFAOYSA-N -1 0 195.153 0.875 10 0 ACAERM O=C([O-])c1nnc2[nH]cccc-2c1=O 96321287 343696473 /nfs/dbraw/zinc/69/64/73/343696473.db2.gz ISPZKRNPZRBKCN-UHFFFAOYSA-N -1 0 191.146 0.016 10 0 ACAERM Cc1nn2ccc(N)cc2c1C(=O)[O-] 96321414 343696782 /nfs/dbraw/zinc/69/67/82/343696782.db2.gz KPOXTQXQXWXUTO-UHFFFAOYSA-N -1 0 191.190 0.923 10 0 ACAERM C[C@H]1OCC[C@@H]1CC(=O)[O-] 96585183 343700184 /nfs/dbraw/zinc/70/01/84/343700184.db2.gz VKSAXGLYIZSGTF-PHDIDXHHSA-N -1 0 144.170 0.886 10 0 ACAERM O=C([O-])CCNC(=O)/C=C\Cl 97053626 343702046 /nfs/dbraw/zinc/70/20/46/343702046.db2.gz XJLJKBITZVQGPT-IWQZZHSRSA-N -1 0 177.587 0.330 10 0 ACAERM Cc1[n-][nH]c(=O)c1N=O 100249650 343714198 /nfs/dbraw/zinc/71/41/98/343714198.db2.gz WJCCHYVWQMQVBI-VKHMYHEASA-N -1 0 127.103 0.467 10 0 ACAERM Cc1[n-][nH]c(=O)c1N=O 100249647 343714256 /nfs/dbraw/zinc/71/42/56/343714256.db2.gz WJCCHYVWQMQVBI-GSVOUGTGSA-N -1 0 127.103 0.467 10 0 ACAERM CCn1[n-]c(C)cc1=O 100249660 343714276 /nfs/dbraw/zinc/71/42/76/343714276.db2.gz KHITYTBPJJMQJQ-UHFFFAOYSA-N -1 0 126.159 0.505 10 0 ACAERM CNC(=O)C1=NCN=C1[S-] 100316428 343715387 /nfs/dbraw/zinc/71/53/87/343715387.db2.gz PZBHZXHZTULTBR-UHFFFAOYSA-N -1 0 157.198 0.058 10 0 ACAERM CC1=CC=C2NC(C(=O)[O-])=CN2C1 100435539 343716613 /nfs/dbraw/zinc/71/66/13/343716613.db2.gz XLIGNYRATMMGNQ-UHFFFAOYSA-N -1 0 178.191 0.619 10 0 ACAERM CC(C)C(=O)C1=C([O-])CCC1=O 100672161 343719711 /nfs/dbraw/zinc/71/97/11/343719711.db2.gz QXPDNCZOQOWMGL-UHFFFAOYSA-N -1 0 168.192 0.760 10 0 ACAERM CCc1cc(=O)n(-c2ncccn2)[n-]1 100672148 343719747 /nfs/dbraw/zinc/71/97/47/343719747.db2.gz TYTYVVFNRVDCPE-UHFFFAOYSA-N -1 0 190.206 0.930 10 0 ACAERM Cc1cc(=O)n(-c2ncccn2)[n-]1 100672145 343719759 /nfs/dbraw/zinc/71/97/59/343719759.db2.gz GFMNLWCJTXSXAA-UHFFFAOYSA-N -1 0 176.179 0.676 10 0 ACAERM CCCC(=O)C1=C([O-])CCC1=O 100672159 343719798 /nfs/dbraw/zinc/71/97/98/343719798.db2.gz NBTYTUZUAMEHNE-UHFFFAOYSA-N -1 0 168.192 0.904 10 0 ACAERM Nc1cc(N)c(C(=O)[O-])c(N)c1 100724086 343720095 /nfs/dbraw/zinc/72/00/95/343720095.db2.gz HLWRLTVDZCTPGC-UHFFFAOYSA-N -1 0 167.168 0.131 10 0 ACAERM C[C@@H]1CC[C@H](O)[C@H]1C(=O)[O-] 101533245 343724040 /nfs/dbraw/zinc/72/40/40/343724040.db2.gz LBQGTZDAZGISHI-SRQIZXRXSA-N -1 0 144.170 0.478 10 0 ACAERM O=C([O-])NCC(F)(F)F 104603285 343734142 /nfs/dbraw/zinc/73/41/42/343734142.db2.gz PWQSMBODNGQNOZ-UHFFFAOYSA-N -1 0 143.064 0.816 10 0 ACAERM O=C([O-])C[C@H](O)C(F)F 104721270 343735791 /nfs/dbraw/zinc/73/57/91/343735791.db2.gz UKFXTCNEGKSHAN-REOHCLBHSA-N -1 0 140.085 0.087 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1CF 104726338 343735878 /nfs/dbraw/zinc/73/58/78/343735878.db2.gz UGMUWEAHMRSJRQ-IUYQGCFVSA-N -1 0 118.107 0.677 10 0 ACAERM O=C([O-])C[C@@H](O)C(F)F 104721272 343735928 /nfs/dbraw/zinc/73/59/28/343735928.db2.gz UKFXTCNEGKSHAN-UWTATZPHSA-N -1 0 140.085 0.087 10 0 ACAERM Cc1cc(-n2[n-]c(C)cc2=O)ncn1 106358123 343737669 /nfs/dbraw/zinc/73/76/69/343737669.db2.gz WZECRQRVPOLKJL-UHFFFAOYSA-N -1 0 190.206 0.898 10 0 ACAERM Cc1c(C(F)(F)F)[n-][nH]c1=O 106400969 343738035 /nfs/dbraw/zinc/73/80/35/343738035.db2.gz CULIGXUCMQAISB-REOHCLBHSA-N -1 0 166.102 0.671 10 0 ACAERM Cc1c(C(F)(F)F)[n-][nH]c1=O 106400967 343738065 /nfs/dbraw/zinc/73/80/65/343738065.db2.gz CULIGXUCMQAISB-UWTATZPHSA-N -1 0 166.102 0.671 10 0 ACAERM CCn1[n-]c(COC)cc1=O 106564964 343738097 /nfs/dbraw/zinc/73/80/97/343738097.db2.gz CSKVKAWXWUXOGH-UHFFFAOYSA-N -1 0 156.185 0.241 10 0 ACAERM O=C([O-])c1c2[nH]cccc-2[nH]c1=O 106841239 343738497 /nfs/dbraw/zinc/73/84/97/343738497.db2.gz ARSBULMVDSNXBR-RXMQYKEDSA-N -1 0 178.147 0.202 10 0 ACAERM CC1(CN2C[C@@H](C(=O)[O-])CC2=O)CC1 106874249 343739263 /nfs/dbraw/zinc/73/92/63/343739263.db2.gz CAVQLNMDDIWMKK-ZETCQYMHSA-N -1 0 197.234 0.720 10 0 ACAERM CC1(CN2C[C@H](C(=O)[O-])CC2=O)CC1 106874246 343739286 /nfs/dbraw/zinc/73/92/86/343739286.db2.gz CAVQLNMDDIWMKK-SSDOTTSWSA-N -1 0 197.234 0.720 10 0 ACAERM CC1=NN(CC(=O)[O-])C(=O)C12CC2 107075333 343739651 /nfs/dbraw/zinc/73/96/51/343739651.db2.gz AZINIGPROPIFRU-UHFFFAOYSA-N -1 0 182.179 0.069 10 0 ACAERM O=C([O-])[C@@]1(C2CC2)CCOC1 107118246 343740825 /nfs/dbraw/zinc/74/08/25/343740825.db2.gz QVYAOHBRWDBGQL-QMMMGPOBSA-N -1 0 156.181 0.888 10 0 ACAERM O=C([O-])[C@]1(C2CC2)CCOC1 107118249 343740870 /nfs/dbraw/zinc/74/08/70/343740870.db2.gz QVYAOHBRWDBGQL-MRVPVSSYSA-N -1 0 156.181 0.888 10 0 ACAERM Cc1cnc(CC(=O)[O-])nc1C 107120720 343741374 /nfs/dbraw/zinc/74/13/74/343741374.db2.gz HQSLVXWQGWJGRV-UHFFFAOYSA-N -1 0 166.180 0.721 10 0 ACAERM O=C([O-])c1ccc2c(n1)NCC2 107120300 343741491 /nfs/dbraw/zinc/74/14/91/343741491.db2.gz MFOQETUCSVDXID-UHFFFAOYSA-N -1 0 164.164 0.748 10 0 ACAERM Cn1nc(CC(=O)[O-])cc1Cl 107125036 343742501 /nfs/dbraw/zinc/74/25/01/343742501.db2.gz JWUKFQIMEZBXBX-UHFFFAOYSA-N -1 0 174.587 0.701 10 0 ACAERM Nc1ncnn2cc(C(=O)[O-])cc12 107126157 343742522 /nfs/dbraw/zinc/74/25/22/343742522.db2.gz PLGYQOUQDHOBDY-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM C[C@@H]1CCNc2c(C(=O)[O-])cnn21 107128006 343742627 /nfs/dbraw/zinc/74/26/27/343742627.db2.gz SHRBDNKUSFZVII-RXMQYKEDSA-N -1 0 181.195 0.958 10 0 ACAERM CCc1nc(OC)cc(C(=O)[O-])n1 107128684 343742734 /nfs/dbraw/zinc/74/27/34/343742734.db2.gz FEEQXRNMJXEGBZ-UHFFFAOYSA-N -1 0 182.179 0.746 10 0 ACAERM C[C@@H]1CCNc2cc(C(=O)[O-])nn21 107127998 343742762 /nfs/dbraw/zinc/74/27/62/343742762.db2.gz PWAUJOCOYPPPEM-RXMQYKEDSA-N -1 0 181.195 0.958 10 0 ACAERM C[C@H]1CCn2nc(C(=O)[O-])cc2N1 107127988 343742803 /nfs/dbraw/zinc/74/28/03/343742803.db2.gz HOXFALGJWAGEBH-YFKPBYRVSA-N -1 0 181.195 0.785 10 0 ACAERM C[C@H]1CCNc2c(C(=O)[O-])cnn21 107128010 343742828 /nfs/dbraw/zinc/74/28/28/343742828.db2.gz SHRBDNKUSFZVII-YFKPBYRVSA-N -1 0 181.195 0.958 10 0 ACAERM C[C@@H]1CCn2nc(C(=O)[O-])cc2N1 107127985 343742837 /nfs/dbraw/zinc/74/28/37/343742837.db2.gz HOXFALGJWAGEBH-RXMQYKEDSA-N -1 0 181.195 0.785 10 0 ACAERM C[C@@H]1CCn2ncc(C(=O)[O-])c2N1 107127991 343742857 /nfs/dbraw/zinc/74/28/57/343742857.db2.gz DLTDDNVHHLHDDY-RXMQYKEDSA-N -1 0 181.195 0.785 10 0 ACAERM C[C@H]1CCn2ncc(C(=O)[O-])c2N1 107127993 343742913 /nfs/dbraw/zinc/74/29/13/343742913.db2.gz DLTDDNVHHLHDDY-YFKPBYRVSA-N -1 0 181.195 0.785 10 0 ACAERM C[C@H]1CCNc2cc(C(=O)[O-])nn21 107128001 343742973 /nfs/dbraw/zinc/74/29/73/343742973.db2.gz PWAUJOCOYPPPEM-YFKPBYRVSA-N -1 0 181.195 0.958 10 0 ACAERM O=C([O-])c1ccccc1N1CC(O)C1 107136356 343743663 /nfs/dbraw/zinc/74/36/63/343743663.db2.gz BVXIBQMQPRJTJR-UHFFFAOYSA-N -1 0 193.202 0.566 10 0 ACAERM CN1CCc2occ(C(=O)[O-])c2C1=O 107137957 343743730 /nfs/dbraw/zinc/74/37/30/343743730.db2.gz WRTSCAWKNDUIQG-UHFFFAOYSA-N -1 0 195.174 0.606 10 0 ACAERM CO[C@]1(C(=O)[O-])CCCOC1 107159322 343745586 /nfs/dbraw/zinc/74/55/86/343745586.db2.gz SUWUPRIGJXKBNM-SSDOTTSWSA-N -1 0 160.169 0.267 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCCOC1 107159324 343745598 /nfs/dbraw/zinc/74/55/98/343745598.db2.gz SUWUPRIGJXKBNM-ZETCQYMHSA-N -1 0 160.169 0.267 10 0 ACAERM CCc1nc2ncccn2c1C(=O)[O-] 107176235 343747004 /nfs/dbraw/zinc/74/70/04/343747004.db2.gz RHBKMYAVXFFOHN-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM COc1cc(C(=O)[O-])nc(N(C)C)n1 107251031 343747826 /nfs/dbraw/zinc/74/78/26/343747826.db2.gz ZXJWAOZLEBTKOX-UHFFFAOYSA-N -1 0 197.194 0.249 10 0 ACAERM Cn1nc2c(c1CC(=O)[O-])CCC2 107299531 343748388 /nfs/dbraw/zinc/74/83/88/343748388.db2.gz KPAVGFHYXFEXCW-UHFFFAOYSA-N -1 0 180.207 0.536 10 0 ACAERM COc1noc(CC(=O)[O-])c1C 107332835 343748848 /nfs/dbraw/zinc/74/88/48/343748848.db2.gz IZAYFXIAUKDTDH-UHFFFAOYSA-N -1 0 171.152 0.619 10 0 ACAERM Cn1nc2c(c1CC(=O)[O-])COCC2 107300006 343749127 /nfs/dbraw/zinc/74/91/27/343749127.db2.gz AXYURDBNNCNLSJ-UHFFFAOYSA-N -1 0 196.206 0.120 10 0 ACAERM O=C([O-])Cc1[nH]nc2c1CSCC2 107321986 343749286 /nfs/dbraw/zinc/74/92/86/343749286.db2.gz JZARVNJEDHUIHM-UHFFFAOYSA-N -1 0 198.247 0.826 10 0 ACAERM CC(C)Oc1cc(CC(=O)[O-])ncn1 107363696 343749704 /nfs/dbraw/zinc/74/97/04/343749704.db2.gz UGHFNAZKYZMBKR-UHFFFAOYSA-N -1 0 196.206 0.891 10 0 ACAERM O=C([O-])CCc1c[nH]c(=O)s1 107458444 343750218 /nfs/dbraw/zinc/75/02/18/343750218.db2.gz KRYSULQVWNNDRA-UHFFFAOYSA-N -1 0 173.193 0.866 10 0 ACAERM CC(=O)Nc1nc(C)c(C(=O)[O-])o1 108255739 343750711 /nfs/dbraw/zinc/75/07/11/343750711.db2.gz SVPHBGMNVHKGQZ-UHFFFAOYSA-N -1 0 184.151 0.640 10 0 ACAERM C[C@]1(C(=O)[O-])CCCCC(=O)N1 108289344 343751904 /nfs/dbraw/zinc/75/19/04/343751904.db2.gz NKZZNINGDPBLQH-MRVPVSSYSA-N -1 0 171.196 0.520 10 0 ACAERM Cc1cc[nH]c2c(C(=O)[O-])c(=O)[nH]c1-2 108340288 343752186 /nfs/dbraw/zinc/75/21/86/343752186.db2.gz OSANDYHLUZXKBO-RXMQYKEDSA-N -1 0 192.174 0.510 10 0 ACAERM Cc1ccc2[nH]c(=O)c(C(=O)[O-])c-2[nH]1 108340317 343752497 /nfs/dbraw/zinc/75/24/97/343752497.db2.gz JXBSAEOYDQBDHC-LURJTMIESA-N -1 0 192.174 0.510 10 0 ACAERM [CH2]OCOC 112926527 343756172 /nfs/dbraw/zinc/75/61/72/343756172.db2.gz QZLYNFFVTKOYRG-UHFFFAOYSA-N -1 0 75.087 0.398 10 0 ACAERM C/C(=C\C[NH+](C)C)C(=O)[O-] 112963354 343756176 /nfs/dbraw/zinc/75/61/76/343756176.db2.gz JEYWPXPNDSAZDM-GQCTYLIASA-N -1 0 143.186 0.579 10 0 ACAERM Nc1cc(C(=O)[O-])cnc1[N+](=O)[O-] 112985915 343756713 /nfs/dbraw/zinc/75/67/13/343756713.db2.gz NOJGXSKFLSJLSC-UHFFFAOYSA-N -1 0 183.123 0.270 10 0 ACAERM CC(=O)[C@H](C)CCCS(=O)(=O)[O-] 113127741 343757202 /nfs/dbraw/zinc/75/72/02/343757202.db2.gz KFKIFLWOPKBJHC-ZCFIWIBFSA-N -1 0 194.252 0.880 10 0 ACAERM CC(=O)[C@@H](C)CCCS(=O)(=O)[O-] 113127739 343757263 /nfs/dbraw/zinc/75/72/63/343757263.db2.gz KFKIFLWOPKBJHC-LURJTMIESA-N -1 0 194.252 0.880 10 0 ACAERM COc1cc(OC)c(C(=O)[O-])c(N)n1 113209030 343757554 /nfs/dbraw/zinc/75/75/54/343757554.db2.gz ZGMWVWOWFMCIGV-UHFFFAOYSA-N -1 0 198.178 0.379 10 0 ACAERM C=CC[C@@H](S)C(=O)[O-] 113252768 343757750 /nfs/dbraw/zinc/75/77/50/343757750.db2.gz RJEPQSSSPIMHNO-SCSAIBSYSA-N -1 0 132.184 0.946 10 0 ACAERM C=CC[C@H](S)C(=O)[O-] 113252766 343757787 /nfs/dbraw/zinc/75/77/87/343757787.db2.gz RJEPQSSSPIMHNO-BYPYZUCNSA-N -1 0 132.184 0.946 10 0 ACAERM Nc1nc[n-]c(=O)c1C(F)(F)F 113220448 343757803 /nfs/dbraw/zinc/75/78/03/343757803.db2.gz WLIWFANLMGYFLG-UHFFFAOYSA-N -1 0 179.101 0.783 10 0 ACAERM C=C(C[C@@H]1CO1)C(=O)[O-] 113270234 343758149 /nfs/dbraw/zinc/75/81/49/343758149.db2.gz DUERRGNERQTBAB-RXMQYKEDSA-N -1 0 128.127 0.416 10 0 ACAERM C=C(C[C@H]1CO1)C(=O)[O-] 113270236 343758170 /nfs/dbraw/zinc/75/81/70/343758170.db2.gz DUERRGNERQTBAB-YFKPBYRVSA-N -1 0 128.127 0.416 10 0 ACAERM CCn1[n-]c(C)cc1=O 114159520 343761527 /nfs/dbraw/zinc/76/15/27/343761527.db2.gz RFTDZPJHWZKDKG-UHFFFAOYSA-N -1 0 126.159 0.917 10 0 ACAERM O=C([O-])c1ncccc1-n1nccn1 114209668 343762234 /nfs/dbraw/zinc/76/22/34/343762234.db2.gz HJBTXZYRCCWERT-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM CC(=O)OCC#CCCCC(=O)[O-] 114339556 343762756 /nfs/dbraw/zinc/76/27/56/343762756.db2.gz CIUBTERBVOZPNR-UHFFFAOYSA-N -1 0 184.191 0.808 10 0 ACAERM CCn1nc(CC(=O)[O-])cc1N 114407620 343762879 /nfs/dbraw/zinc/76/28/79/343762879.db2.gz OGZIFSAMAQGDHZ-UHFFFAOYSA-N -1 0 169.184 0.112 10 0 ACAERM COc1cccc2c(=O)[nH]nnc12 114746383 343764062 /nfs/dbraw/zinc/76/40/62/343764062.db2.gz YJZPDVBZHWFGHX-UHFFFAOYSA-N -1 0 177.163 0.327 10 0 ACAERM O=c1[nH]nnc2cccc(F)c12 114745913 343764358 /nfs/dbraw/zinc/76/43/58/343764358.db2.gz FQNFELYQJUZOCU-UHFFFAOYSA-N -1 0 165.127 0.457 10 0 ACAERM C[C@H](Oc1cccnn1)C(=O)[O-] 114822543 343764767 /nfs/dbraw/zinc/76/47/67/343764767.db2.gz OAKRLCCDYPOBPW-YFKPBYRVSA-N -1 0 168.152 0.329 10 0 ACAERM Cc1ccc(O[C@H](C)C(=O)[O-])nn1 114822254 343764975 /nfs/dbraw/zinc/76/49/75/343764975.db2.gz YRWJGUFYKWDNIT-ZCFIWIBFSA-N -1 0 182.179 0.637 10 0 ACAERM Cc1ccc(O[C@@H](C)C(=O)[O-])nn1 114822256 343765060 /nfs/dbraw/zinc/76/50/60/343765060.db2.gz YRWJGUFYKWDNIT-LURJTMIESA-N -1 0 182.179 0.637 10 0 ACAERM Cc1cn([C@H](C)C(=O)[O-])nn1 114823188 343765091 /nfs/dbraw/zinc/76/50/91/343765091.db2.gz YBOVSKPDWHPIDK-RXMQYKEDSA-N -1 0 155.157 0.232 10 0 ACAERM CN(CCO)C(=S)[S-] 115135252 343766195 /nfs/dbraw/zinc/76/61/95/343766195.db2.gz QXOAYOGFDRZZMC-UHFFFAOYSA-N -1 0 151.256 0.125 10 0 ACAERM Cc1c(N)ccnc1C(=O)[O-] 115892531 343767580 /nfs/dbraw/zinc/76/75/80/343767580.db2.gz VMMWLTQRNQCQSC-UHFFFAOYSA-N -1 0 152.153 0.670 10 0 ACAERM CCOC(=O)C(=O)CCCC(=O)[O-] 115794480 343767735 /nfs/dbraw/zinc/76/77/35/343767735.db2.gz KKCLTTVKRFDGAI-UHFFFAOYSA-N -1 0 188.179 0.374 10 0 ACAERM CC(C)(C)c1cc(=O)n(CCO)[n-]1 116396520 343769420 /nfs/dbraw/zinc/76/94/20/343769420.db2.gz SMHRGQLCZOFXEB-UHFFFAOYSA-N -1 0 184.239 0.879 10 0 ACAERM O=c1cc(C2CC2)[n-]n1CCO 116396540 343769779 /nfs/dbraw/zinc/76/97/79/343769779.db2.gz YRQOLBLTNHWGSI-UHFFFAOYSA-N -1 0 168.196 0.458 10 0 ACAERM Cn1nccc1-c1ncc(C(=O)[O-])o1 116468483 343769808 /nfs/dbraw/zinc/76/98/08/343769808.db2.gz DXIBUVLIOWXYEZ-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1nccc1-n1ccc(C(=O)[O-])c1 116555008 343769974 /nfs/dbraw/zinc/76/99/74/343769974.db2.gz URDQYGVNEAUHST-UHFFFAOYSA-N -1 0 191.190 0.909 10 0 ACAERM O=C([O-])c1cnccc1-n1ccnn1 116597687 343770004 /nfs/dbraw/zinc/77/00/04/343770004.db2.gz XNJZNRSBNFXQGC-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM CC(=O)O[C@@H](C)/C=C\C(=O)[O-] 116671342 343770406 /nfs/dbraw/zinc/77/04/06/343770406.db2.gz OHEXDFZEIIKJMG-XUELKZDXSA-N -1 0 158.153 0.579 10 0 ACAERM O=C([O-])N1Cc2cncnc2C1 116929761 343771554 /nfs/dbraw/zinc/77/15/54/343771554.db2.gz UOTQIIHMXVIYGQ-UHFFFAOYSA-N -1 0 165.152 0.470 10 0 ACAERM CCn1[n-]c(C(=O)OC)cc1=O 116976617 343771749 /nfs/dbraw/zinc/77/17/49/343771749.db2.gz ZVQKFBMZLZPZKI-UHFFFAOYSA-N -1 0 170.168 0.395 10 0 ACAERM NN1CCC(CC(=O)[O-])CC1 117033029 343772020 /nfs/dbraw/zinc/77/20/20/343772020.db2.gz VSFUGRGGEAUPFS-UHFFFAOYSA-N -1 0 158.201 0.047 10 0 ACAERM CC[C@@H](C(=O)[O-])C1(C)OCCO1 118194658 343774786 /nfs/dbraw/zinc/77/47/86/343774786.db2.gz OMMCPXKKBHMZAI-LURJTMIESA-N -1 0 174.196 0.860 10 0 ACAERM CC[C@H](C(=O)[O-])C1(C)OCCO1 118194660 343774795 /nfs/dbraw/zinc/77/47/95/343774795.db2.gz OMMCPXKKBHMZAI-ZCFIWIBFSA-N -1 0 174.196 0.860 10 0 ACAERM Cc1cc(C(=O)[O-])n2[nH]c(=O)cc2n1 118509202 343775667 /nfs/dbraw/zinc/77/56/67/343775667.db2.gz LBUOTKUCHMBKHE-UHFFFAOYSA-N -1 0 193.162 0.442 10 0 ACAERM CC(C)(C)COC(=O)C(=O)[O-] 118371973 343775695 /nfs/dbraw/zinc/77/56/95/343775695.db2.gz AGGZTRJAEQHFRC-UHFFFAOYSA-N -1 0 160.169 0.660 10 0 ACAERM Nc1cc(OCC(=O)[O-])ccc1C=O 118654449 343776189 /nfs/dbraw/zinc/77/61/89/343776189.db2.gz XORMFZRKLACWDD-UHFFFAOYSA-N -1 0 195.174 0.545 10 0 ACAERM CCCn1ccc(C(=O)[O-])cc1=O 126297771 343793427 /nfs/dbraw/zinc/79/34/27/343793427.db2.gz YKFNBPZFXVGEEH-UHFFFAOYSA-N -1 0 181.191 0.957 10 0 ACAERM CCOc1nc[n-]c(=O)c1Cl 126683972 343795537 /nfs/dbraw/zinc/79/55/37/343795537.db2.gz GDDPOEVQTDJONN-UHFFFAOYSA-N -1 0 174.587 0.822 10 0 ACAERM Cc1nc(-c2nc(=O)o[n-]2)cs1 126734570 343796445 /nfs/dbraw/zinc/79/64/45/343796445.db2.gz IXNYOPIZYMHQSC-UHFFFAOYSA-N -1 0 183.192 0.795 10 0 ACAERM COc1n[nH]c(NC(=O)C2CCC2)n1 126771404 343797216 /nfs/dbraw/zinc/79/72/16/343797216.db2.gz CPRIANPFUPIPLS-UHFFFAOYSA-N -1 0 196.210 0.552 10 0 ACAERM COc1n[nH]c(NC(=O)[C@H]2C[C@H]2C)n1 126772637 343797334 /nfs/dbraw/zinc/79/73/34/343797334.db2.gz WSVIVWSFRIVHSO-UHNVWZDZSA-N -1 0 196.210 0.408 10 0 ACAERM COc1n[nH]c(NC(=O)[C@@H]2C[C@H]2C)n1 126773131 343797353 /nfs/dbraw/zinc/79/73/53/343797353.db2.gz WSVIVWSFRIVHSO-RFZPGFLSSA-N -1 0 196.210 0.408 10 0 ACAERM COc1n[nH]c(NC(=O)[C@H]2C[C@@H]2C)n1 126772876 343797417 /nfs/dbraw/zinc/79/74/17/343797417.db2.gz WSVIVWSFRIVHSO-WHFBIAKZSA-N -1 0 196.210 0.408 10 0 ACAERM COc1n[nH]c(NC(=O)[C@@H]2C[C@@H]2C)n1 126773360 343797472 /nfs/dbraw/zinc/79/74/72/343797472.db2.gz WSVIVWSFRIVHSO-CRCLSJGQSA-N -1 0 196.210 0.408 10 0 ACAERM CO[C@H](C(=O)[O-])c1cscn1 127183453 343806192 /nfs/dbraw/zinc/80/61/92/343806192.db2.gz QJEGEPYWJULNTH-YFKPBYRVSA-N -1 0 173.193 0.915 10 0 ACAERM CO[C@@H](C(=O)[O-])c1cscn1 127183648 343806209 /nfs/dbraw/zinc/80/62/09/343806209.db2.gz QJEGEPYWJULNTH-RXMQYKEDSA-N -1 0 173.193 0.915 10 0 ACAERM Cc1sc(CO)nc1C(=O)[O-] 127186243 343806933 /nfs/dbraw/zinc/80/69/33/343806933.db2.gz QVYVSTINBDJTCS-UHFFFAOYSA-N -1 0 173.193 0.642 10 0 ACAERM Cc1nc(-c2cn[nH]n2)[n-]c(=O)c1F 127372789 343811038 /nfs/dbraw/zinc/81/10/38/343811038.db2.gz JXVMSLFOKIKNIB-UHFFFAOYSA-N -1 0 195.157 0.003 10 0 ACAERM C[C@]1(C(=O)[O-])CCCCN1C=O 127441640 343811471 /nfs/dbraw/zinc/81/14/71/343811471.db2.gz UPLYLUBRADFXAA-MRVPVSSYSA-N -1 0 171.196 0.472 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCCN1C=O 127441908 343811632 /nfs/dbraw/zinc/81/16/32/343811632.db2.gz UPLYLUBRADFXAA-QMMMGPOBSA-N -1 0 171.196 0.472 10 0 ACAERM COc1nc2c([nH]1)C[C@@H](C(=O)[O-])CC2 127565277 343814023 /nfs/dbraw/zinc/81/40/23/343814023.db2.gz XQHSXLYNNANXLW-YFKPBYRVSA-N -1 0 196.206 0.608 10 0 ACAERM COc1nc2c([nH]1)[C@H](C(=O)[O-])CCC2 127573404 343814393 /nfs/dbraw/zinc/81/43/93/343814393.db2.gz URVQGOHMAIHZKV-RXMQYKEDSA-N -1 0 196.206 0.923 10 0 ACAERM O=C1NC2=C(C(=O)[O-])CCCC2N1 127573177 343814435 /nfs/dbraw/zinc/81/44/35/343814435.db2.gz KHMNHXNUYIRPDS-BYPYZUCNSA-N -1 0 182.179 0.620 10 0 ACAERM COc1nc2c([nH]1)[C@@H](C(=O)[O-])CCC2 127573617 343814506 /nfs/dbraw/zinc/81/45/06/343814506.db2.gz URVQGOHMAIHZKV-YFKPBYRVSA-N -1 0 196.206 0.923 10 0 ACAERM O=C1NC2=C(C(=O)[O-])CCCC2N1 127572904 343814558 /nfs/dbraw/zinc/81/45/58/343814558.db2.gz KHMNHXNUYIRPDS-SCSAIBSYSA-N -1 0 182.179 0.620 10 0 ACAERM Cn1ncnc1S[C@H](F)C(=O)[O-] 127848574 343820274 /nfs/dbraw/zinc/82/02/74/343820274.db2.gz ORFFGNHRDFOBQF-VKHMYHEASA-N -1 0 191.187 0.287 10 0 ACAERM CSC[C@@H](C)n1nn[n-]c1=S 127845856 343820331 /nfs/dbraw/zinc/82/03/31/343820331.db2.gz OPBQRZLMXKRSIX-SCSAIBSYSA-N -1 0 190.297 0.886 10 0 ACAERM CSC[C@H](C)n1nn[n-]c1=S 127845669 343820525 /nfs/dbraw/zinc/82/05/25/343820525.db2.gz OPBQRZLMXKRSIX-BYPYZUCNSA-N -1 0 190.297 0.886 10 0 ACAERM CCc1cc2nc(C)cc(=O)n2[n-]1 127954598 343822049 /nfs/dbraw/zinc/82/20/49/343822049.db2.gz YFFKQYIQXBFRTD-UHFFFAOYSA-N -1 0 177.207 0.893 10 0 ACAERM C[C@@H]1CCCN(CCC(=O)[O-])C1=O 128011682 343822810 /nfs/dbraw/zinc/82/28/10/343822810.db2.gz UQKACKOQBPHLQY-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM C[C@H]1CCCN(CCC(=O)[O-])C1=O 128011899 343822948 /nfs/dbraw/zinc/82/29/48/343822948.db2.gz UQKACKOQBPHLQY-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM O=CNc1ccc(C(=O)[O-])nc1 128142366 343825899 /nfs/dbraw/zinc/82/58/99/343825899.db2.gz KQOIKWIKLPQUNS-UHFFFAOYSA-N -1 0 166.136 0.348 10 0 ACAERM COC(=O)Nc1ccc(C(=O)[O-])nc1 128246594 343826843 /nfs/dbraw/zinc/82/68/43/343826843.db2.gz VXIFBYYLAMHWEC-UHFFFAOYSA-N -1 0 196.162 0.958 10 0 ACAERM NC(=O)Nc1ccc(C(=O)[O-])nc1 128247584 343826937 /nfs/dbraw/zinc/82/69/37/343826937.db2.gz DAZUGJQXHOFYFJ-UHFFFAOYSA-N -1 0 181.151 0.270 10 0 ACAERM CC(C)(Nc1ncc(F)cn1)C(=O)[O-] 128410325 343830596 /nfs/dbraw/zinc/83/05/96/343830596.db2.gz FDNDIRKCAJXOCF-UHFFFAOYSA-N -1 0 199.185 0.891 10 0 ACAERM O=C([O-])C1(Nc2ncc(F)cn2)CC1 128423801 343831255 /nfs/dbraw/zinc/83/12/55/343831255.db2.gz NRYGIZHCNIHOQT-UHFFFAOYSA-N -1 0 197.169 0.645 10 0 ACAERM Cc1nnc2c(CC(=O)[O-])nccn12 128546349 343833340 /nfs/dbraw/zinc/83/33/40/343833340.db2.gz VDFDGQJJTIAETE-UHFFFAOYSA-N -1 0 192.178 0.060 10 0 ACAERM Cc1nn(C)cc1-c1noc(=O)[n-]1 128569115 343833955 /nfs/dbraw/zinc/83/39/55/343833955.db2.gz AXDLVALRYCHNDR-UHFFFAOYSA-N -1 0 180.167 0.072 10 0 ACAERM Cc1nn(C)cc1[C@@H]1C[C@H]1C(=O)[O-] 128565440 343834021 /nfs/dbraw/zinc/83/40/21/343834021.db2.gz POHHLFFCPLVOTR-RNFRBKRXSA-N -1 0 180.207 0.917 10 0 ACAERM Cc1nn(C)cc1[C@H]1C[C@H]1C(=O)[O-] 128565663 343834054 /nfs/dbraw/zinc/83/40/54/343834054.db2.gz POHHLFFCPLVOTR-NKWVEPMBSA-N -1 0 180.207 0.917 10 0 ACAERM Cc1nn(C)cc1[C@@H]1C[C@@H]1C(=O)[O-] 128564923 343834081 /nfs/dbraw/zinc/83/40/81/343834081.db2.gz POHHLFFCPLVOTR-RQJHMYQMSA-N -1 0 180.207 0.917 10 0 ACAERM Cc1nn(C)cc1[C@H]1C[C@@H]1C(=O)[O-] 128565166 343834232 /nfs/dbraw/zinc/83/42/32/343834232.db2.gz POHHLFFCPLVOTR-BQBZGAKWSA-N -1 0 180.207 0.917 10 0 ACAERM C[C@@H](C(=O)[O-])c1ncc(F)cn1 128617305 343834580 /nfs/dbraw/zinc/83/45/80/343834580.db2.gz FMFAJQZERSPASO-SCSAIBSYSA-N -1 0 170.143 0.804 10 0 ACAERM C[C@H](C(=O)[O-])c1ncc(F)cn1 128617116 343834601 /nfs/dbraw/zinc/83/46/01/343834601.db2.gz FMFAJQZERSPASO-BYPYZUCNSA-N -1 0 170.143 0.804 10 0 ACAERM O=C([O-])c1coc(CNO)c1 128711366 343835901 /nfs/dbraw/zinc/83/59/01/343835901.db2.gz QNHLFVXXYMFEOW-UHFFFAOYSA-N -1 0 157.125 0.457 10 0 ACAERM C=CC(=O)N[C@@H](CC(=O)[O-])C(C)C 128785659 343837313 /nfs/dbraw/zinc/83/73/13/343837313.db2.gz NJVWEYUQBRUCMY-ZETCQYMHSA-N -1 0 185.223 0.788 10 0 ACAERM C=CC(=O)N[C@H](CC(=O)[O-])C(C)C 128785471 343837530 /nfs/dbraw/zinc/83/75/30/343837530.db2.gz NJVWEYUQBRUCMY-SSDOTTSWSA-N -1 0 185.223 0.788 10 0 ACAERM O=C([O-])c1ccc(-n2cnnc2)cn1 128823397 343837892 /nfs/dbraw/zinc/83/78/92/343837892.db2.gz ZTMGFKDNPSKCFP-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM COC1(c2noc(=NN)[n-]2)CCCC1 128944506 343840528 /nfs/dbraw/zinc/84/05/28/343840528.db2.gz JYGLANSXCZRHMN-UHFFFAOYSA-N -1 0 198.226 0.771 10 0 ACAERM COC1(c2nc(=O)o[n-]2)CCCC1 128926563 343840792 /nfs/dbraw/zinc/84/07/92/343840792.db2.gz ZPAAYALPZCFZQV-UHFFFAOYSA-N -1 0 184.195 0.779 10 0 ACAERM COC1(c2n[nH]c(=O)[n-]2)CCCC1 128957881 343841527 /nfs/dbraw/zinc/84/15/27/343841527.db2.gz WXVCNLRMTDJXEJ-UHFFFAOYSA-N -1 0 183.211 0.514 10 0 ACAERM O=c1nc(C[C@H]2CCCCO2)[n-]o1 129040151 343843150 /nfs/dbraw/zinc/84/31/50/343843150.db2.gz LAMZRFUDAGAQGJ-ZCFIWIBFSA-N -1 0 184.195 0.475 10 0 ACAERM Cn1nncc1[C@@H]1CC[C@H]1C(=O)[O-] 129035459 343843173 /nfs/dbraw/zinc/84/31/73/343843173.db2.gz GNSYYBAPIUKRRB-PHDIDXHHSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1nncc1C(C)(C)CC(=O)[O-] 129034648 343843214 /nfs/dbraw/zinc/84/32/14/343843214.db2.gz IZTOFXBFRRCYMY-UHFFFAOYSA-N -1 0 183.211 0.567 10 0 ACAERM Cc1c[nH]nc1NC(=O)CCC(=O)[O-] 129067903 343844057 /nfs/dbraw/zinc/84/40/57/343844057.db2.gz PITGGTMITAWNGU-UHFFFAOYSA-N -1 0 197.194 0.521 10 0 ACAERM CO[C@H](C)Cc1nc(=S)o[n-]1 129207687 343846334 /nfs/dbraw/zinc/84/63/34/343846334.db2.gz VJLVVOVYCMZCPV-SCSAIBSYSA-N -1 0 174.225 0.936 10 0 ACAERM CO[C@@H](C)Cc1nc(=S)o[n-]1 129207488 343846548 /nfs/dbraw/zinc/84/65/48/343846548.db2.gz VJLVVOVYCMZCPV-BYPYZUCNSA-N -1 0 174.225 0.936 10 0 ACAERM O=c1[n-]c(C[C@@H]2CCCCO2)n[nH]1 129273443 343847594 /nfs/dbraw/zinc/84/75/94/343847594.db2.gz RBGXIIMMCDFSSA-LURJTMIESA-N -1 0 183.211 0.210 10 0 ACAERM O=c1[n-]c(C[C@H]2CCCCO2)n[nH]1 129273634 343847801 /nfs/dbraw/zinc/84/78/01/343847801.db2.gz RBGXIIMMCDFSSA-ZCFIWIBFSA-N -1 0 183.211 0.210 10 0 ACAERM COc1n[nH]c(NC(=O)CC2CC2)n1 129417454 343849068 /nfs/dbraw/zinc/84/90/68/343849068.db2.gz YEOJHUASDZYECS-UHFFFAOYSA-N -1 0 196.210 0.552 10 0 ACAERM CCS(=O)(=O)[N-]c1n[nH]cc1C 129369441 343849109 /nfs/dbraw/zinc/84/91/09/343849109.db2.gz FTIHYYYLAANARH-UHFFFAOYSA-N -1 0 189.240 0.480 10 0 ACAERM CC(C)c1cc2[nH]c(=O)cc(O)n2n1 129413339 343849115 /nfs/dbraw/zinc/84/91/15/343849115.db2.gz NDWHPGYMMHPEBN-UHFFFAOYSA-N -1 0 193.206 0.852 10 0 ACAERM CCc1c[nH]nc1[N-]S(C)(=O)=O 129376543 343849398 /nfs/dbraw/zinc/84/93/98/343849398.db2.gz AYSGZPQHQDXVRP-UHFFFAOYSA-N -1 0 189.240 0.344 10 0 ACAERM CCc1cc(NC(=O)CC(=O)[O-])n[nH]1 129465078 343850421 /nfs/dbraw/zinc/85/04/21/343850421.db2.gz RSZHOSPDUQGJDT-UHFFFAOYSA-N -1 0 197.194 0.385 10 0 ACAERM Cc1c[nH]nc1NC(=O)CC(=O)[O-] 129466216 343850483 /nfs/dbraw/zinc/85/04/83/343850483.db2.gz YVUJFTKITXGVFA-UHFFFAOYSA-N -1 0 183.167 0.131 10 0 ACAERM CCc1c[nH]nc1NC(=O)CC(=O)[O-] 129466427 343850737 /nfs/dbraw/zinc/85/07/37/343850737.db2.gz JNIQOMNSJOHDJT-UHFFFAOYSA-N -1 0 197.194 0.385 10 0 ACAERM O=C([O-])c1ccc(=O)n(C(F)F)n1 129593670 343853673 /nfs/dbraw/zinc/85/36/73/343853673.db2.gz UHTMBMLEHFJBRD-UHFFFAOYSA-N -1 0 190.105 0.337 10 0 ACAERM C[C@H]1CC[C@H](N2C(=O)[N-]C(=O)C2=O)C1 129830948 343857295 /nfs/dbraw/zinc/85/72/95/343857295.db2.gz DBKUQKBREVIPJR-WDSKDSINSA-N -1 0 196.206 0.253 10 0 ACAERM C[C@@H]1CC[C@H](N2C(=O)[N-]C(=O)C2=O)C1 129830779 343857604 /nfs/dbraw/zinc/85/76/04/343857604.db2.gz DBKUQKBREVIPJR-RITPCOANSA-N -1 0 196.206 0.253 10 0 ACAERM C[C@H]1CC[C@@H](N2C(=O)[N-]C(=O)C2=O)C1 129831415 343857609 /nfs/dbraw/zinc/85/76/09/343857609.db2.gz DBKUQKBREVIPJR-NTSWFWBYSA-N -1 0 196.206 0.253 10 0 ACAERM C[C@@H]1CC[C@@H](N2C(=O)[N-]C(=O)C2=O)C1 129831177 343857613 /nfs/dbraw/zinc/85/76/13/343857613.db2.gz DBKUQKBREVIPJR-PHDIDXHHSA-N -1 0 196.206 0.253 10 0 ACAERM O=C([O-])[C@H](F)OCC(F)F 130410296 343867858 /nfs/dbraw/zinc/86/78/58/343867858.db2.gz BPLIHSRSOMUPRI-GSVOUGTGSA-N -1 0 158.075 0.648 10 0 ACAERM O=C([O-])[C@@H](F)OCC(F)F 130410053 343867900 /nfs/dbraw/zinc/86/79/00/343867900.db2.gz BPLIHSRSOMUPRI-VKHMYHEASA-N -1 0 158.075 0.648 10 0 ACAERM C[C@H](OCC(F)F)C(=O)[O-] 130399840 343867985 /nfs/dbraw/zinc/86/79/85/343867985.db2.gz HGFXGBPWXBQFHW-VKHMYHEASA-N -1 0 154.112 0.741 10 0 ACAERM COC1CCC([C@H](O)C(=O)[O-])CC1 130429340 343868668 /nfs/dbraw/zinc/86/86/68/343868668.db2.gz CPTKNMGMKJEFOS-RRQHEKLDSA-N -1 0 188.223 0.637 10 0 ACAERM COC1CCC([C@@H](O)C(=O)[O-])CC1 130429563 343868761 /nfs/dbraw/zinc/86/87/61/343868761.db2.gz CPTKNMGMKJEFOS-KAVNDROISA-N -1 0 188.223 0.637 10 0 ACAERM S=c1[n-]nnn1Cc1ccoc1 130844577 343876317 /nfs/dbraw/zinc/87/63/17/343876317.db2.gz YTCHQDBGZAVDGC-UHFFFAOYSA-N -1 0 182.208 0.603 10 0 ACAERM Cc1coc(NC(=O)NCC(=O)[O-])n1 131068024 343879457 /nfs/dbraw/zinc/87/94/57/343879457.db2.gz VOZFHGROTNATRG-UHFFFAOYSA-N -1 0 199.166 0.189 10 0 ACAERM O=C([O-])[C@H]1CCc2sc(CO)nc21 131838747 343889316 /nfs/dbraw/zinc/88/93/16/343889316.db2.gz HBAMCLRPTYKPHZ-BYPYZUCNSA-N -1 0 199.231 0.750 10 0 ACAERM O=C([O-])[C@@H]1CCc2sc(CO)nc21 131838970 343889357 /nfs/dbraw/zinc/88/93/57/343889357.db2.gz HBAMCLRPTYKPHZ-SCSAIBSYSA-N -1 0 199.231 0.750 10 0 ACAERM CNc1cccnc1C(=O)[O-] 131832044 343889398 /nfs/dbraw/zinc/88/93/98/343889398.db2.gz IETGSAMCULXTOG-UHFFFAOYSA-N -1 0 152.153 0.822 10 0 ACAERM O=C([O-])c1ncccc1NCCO 131844064 343889451 /nfs/dbraw/zinc/88/94/51/343889451.db2.gz MUNJIBAZEFGRMO-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Cc1cc(N)cc(-c2n[n-]c(=O)o2)c1 131952353 343891084 /nfs/dbraw/zinc/89/10/84/343891084.db2.gz QHWHJHQUEBHPQT-UHFFFAOYSA-N -1 0 191.190 0.921 10 0 ACAERM O=C([O-])c1csc(CNO)c1 131975006 343891921 /nfs/dbraw/zinc/89/19/21/343891921.db2.gz DFOPZEPNMCQPNK-UHFFFAOYSA-N -1 0 173.193 0.925 10 0 ACAERM O=C([O-])c1ncccc1-n1cncn1 132042592 343892770 /nfs/dbraw/zinc/89/27/70/343892770.db2.gz QAIVIFDZXSHETP-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1ccc(CNO)o1 132066404 343893474 /nfs/dbraw/zinc/89/34/74/343893474.db2.gz JTCCHIQRCGLAOR-UHFFFAOYSA-N -1 0 157.125 0.457 10 0 ACAERM Cc1nc(C)c([C@H](C)NO)c(=O)[nH]1 132118715 343894201 /nfs/dbraw/zinc/89/42/01/343894201.db2.gz CWAFGCTXSZMRGX-YFKPBYRVSA-N -1 0 183.211 0.427 10 0 ACAERM Cc1nc(C)c([C@@H](C)NO)c(=O)[nH]1 132118518 343894285 /nfs/dbraw/zinc/89/42/85/343894285.db2.gz CWAFGCTXSZMRGX-RXMQYKEDSA-N -1 0 183.211 0.427 10 0 ACAERM O=C([O-])Cc1nccn2nccc12 132322352 343896714 /nfs/dbraw/zinc/89/67/14/343896714.db2.gz GHVDSNGFCGNDJP-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])C(=O)Nc1ccc(CO)cc1 132363111 343897352 /nfs/dbraw/zinc/89/73/52/343897352.db2.gz FRLXNPDNZSTPEY-UHFFFAOYSA-N -1 0 195.174 0.202 10 0 ACAERM CC1CCN(S(=O)(=O)[O-])CC1 132529471 343899489 /nfs/dbraw/zinc/89/94/89/343899489.db2.gz UWZPMGQQEDJQJV-UHFFFAOYSA-N -1 0 179.241 0.521 10 0 ACAERM C[C@H]1C[C@@H](C)CN(S(=O)(=O)[O-])C1 132537204 343900328 /nfs/dbraw/zinc/90/03/28/343900328.db2.gz MDZJTRHESLNMDI-KNVOCYPGSA-N -1 0 193.268 0.767 10 0 ACAERM C[C@@H]1CCCCN1S(=O)(=O)[O-] 132529945 343900127 /nfs/dbraw/zinc/90/01/27/343900127.db2.gz YUMVYRUPMDGGDH-ZCFIWIBFSA-N -1 0 179.241 0.664 10 0 ACAERM C[C@H]1CCCCN1S(=O)(=O)[O-] 132530135 343900158 /nfs/dbraw/zinc/90/01/58/343900158.db2.gz YUMVYRUPMDGGDH-LURJTMIESA-N -1 0 179.241 0.664 10 0 ACAERM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)[O-])C1 132537568 343900267 /nfs/dbraw/zinc/90/02/67/343900267.db2.gz MDZJTRHESLNMDI-RNFRBKRXSA-N -1 0 193.268 0.767 10 0 ACAERM C[C@H]1C[C@H](C)CN(S(=O)(=O)[O-])C1 132537391 343900316 /nfs/dbraw/zinc/90/03/16/343900316.db2.gz MDZJTRHESLNMDI-BQBZGAKWSA-N -1 0 193.268 0.767 10 0 ACAERM CC(C)N(C)S(=O)(=O)[O-] 132545252 343900404 /nfs/dbraw/zinc/90/04/04/343900404.db2.gz XQXRJQWPEDSTGW-UHFFFAOYSA-N -1 0 153.203 0.129 10 0 ACAERM Cc1cc(=O)n2[n-]c(C)c(C)c2n1 132572177 343900670 /nfs/dbraw/zinc/90/06/70/343900670.db2.gz GWVFBKGJWIPZEE-UHFFFAOYSA-N -1 0 177.207 0.948 10 0 ACAERM Cc1cc(-c2n[n-]c(=O)o2)c(C)nn1 132674543 343902607 /nfs/dbraw/zinc/90/26/07/343902607.db2.gz CMGWIHIBHXKVCO-UHFFFAOYSA-N -1 0 192.178 0.437 10 0 ACAERM Cc1cnc(-c2nc(=O)o[n-]2)nc1 132721999 343902944 /nfs/dbraw/zinc/90/29/44/343902944.db2.gz NXLHIPVOTYMFHT-UHFFFAOYSA-N -1 0 178.151 0.128 10 0 ACAERM NC(=O)Nc1cccc(C(=O)[O-])c1O 132957792 343908209 /nfs/dbraw/zinc/90/82/09/343908209.db2.gz FMMOQXVKNOCKIE-UHFFFAOYSA-N -1 0 196.162 0.581 10 0 ACAERM CCc1cnccc1-c1noc(=O)[n-]1 133020011 343910365 /nfs/dbraw/zinc/91/03/65/343910365.db2.gz GLFVZWSQQQLMOU-UHFFFAOYSA-N -1 0 191.190 0.987 10 0 ACAERM Cc1cnccc1-c1noc(=O)[n-]1 133020216 343910412 /nfs/dbraw/zinc/91/04/12/343910412.db2.gz WRQVMSVYKUEFRH-UHFFFAOYSA-N -1 0 177.163 0.733 10 0 ACAERM CNC(=O)c1ccc([S-])c(N)c1 133117474 343912262 /nfs/dbraw/zinc/91/22/62/343912262.db2.gz VFNJELHBQPWUFH-UHFFFAOYSA-N -1 0 182.248 0.917 10 0 ACAERM COc1cc(N[C@@H](C)C(=O)[O-])ccn1 133136731 343912527 /nfs/dbraw/zinc/91/25/27/343912527.db2.gz KVFLQFBDTUCQPC-LURJTMIESA-N -1 0 196.206 0.975 10 0 ACAERM COc1cc(N[C@H](C)C(=O)[O-])ccn1 133136930 343912540 /nfs/dbraw/zinc/91/25/40/343912540.db2.gz KVFLQFBDTUCQPC-ZCFIWIBFSA-N -1 0 196.206 0.975 10 0 ACAERM C[C@@H]1C[C@H](c2nnc(C(=O)[O-])o2)CO1 133204451 343913183 /nfs/dbraw/zinc/91/31/83/343913183.db2.gz NMWFVSUPJIFDMC-UHNVWZDZSA-N -1 0 198.178 0.660 10 0 ACAERM C[C@H]1C[C@@H](c2nnc(C(=O)[O-])o2)CO1 133205028 343913315 /nfs/dbraw/zinc/91/33/15/343913315.db2.gz NMWFVSUPJIFDMC-CRCLSJGQSA-N -1 0 198.178 0.660 10 0 ACAERM C[C@@H]1OCC[C@@H]1[C@H](F)C(=O)[O-] 133273085 343914900 /nfs/dbraw/zinc/91/49/00/343914900.db2.gz GSBMEBKEBVKVEG-ZLUOBGJFSA-N -1 0 162.160 0.834 10 0 ACAERM N/C(=C/c1ccco1)C(=O)[O-] 133292719 343915317 /nfs/dbraw/zinc/91/53/17/343915317.db2.gz HUWGAXHIWLSBTP-GQCTYLIASA-N -1 0 153.137 0.664 10 0 ACAERM C[C@@H]1OCC[C@H]1[C@](C)(O)C(=O)[O-] 133386328 343917736 /nfs/dbraw/zinc/91/77/36/343917736.db2.gz LZBBHLRIGVEIHP-BBVRLYRLSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1OCC[C@@H]1[C@](C)(O)C(=O)[O-] 133386761 343917883 /nfs/dbraw/zinc/91/78/83/343917883.db2.gz LZBBHLRIGVEIHP-HAFWLYHUSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@H]1OCC[C@H]1n1nn[n-]c1=S 133483372 343919850 /nfs/dbraw/zinc/91/98/50/343919850.db2.gz PAPMSCRMZOQAFG-RFZPGFLSSA-N -1 0 186.240 0.312 10 0 ACAERM C[C@@H]1OCC[C@@H]1n1nn[n-]c1=S 133484054 343919871 /nfs/dbraw/zinc/91/98/71/343919871.db2.gz PAPMSCRMZOQAFG-WHFBIAKZSA-N -1 0 186.240 0.312 10 0 ACAERM C[C@@H]1OCC[C@H]1n1nn[n-]c1=S 133483597 343919901 /nfs/dbraw/zinc/91/99/01/343919901.db2.gz PAPMSCRMZOQAFG-CRCLSJGQSA-N -1 0 186.240 0.312 10 0 ACAERM C[C@H]1OCC[C@@H]1n1nn[n-]c1=S 133483820 343919967 /nfs/dbraw/zinc/91/99/67/343919967.db2.gz PAPMSCRMZOQAFG-UHNVWZDZSA-N -1 0 186.240 0.312 10 0 ACAERM C[C@@H]1CC([C@H](O)C(=O)[O-])C[C@@H](C)O1 133802454 343927314 /nfs/dbraw/zinc/92/73/14/343927314.db2.gz JIAQAISUFJROML-JKMUOGBPSA-N -1 0 188.223 0.636 10 0 ACAERM N[C@@H](c1n[nH]c(=O)[n-]1)c1cccs1 133920736 343929689 /nfs/dbraw/zinc/92/96/89/343929689.db2.gz FMOPBIXDJDKDPP-RXMQYKEDSA-N -1 0 196.235 0.208 10 0 ACAERM N[C@H](c1n[nH]c(=O)[n-]1)c1cccs1 133920547 343929712 /nfs/dbraw/zinc/92/97/12/343929712.db2.gz FMOPBIXDJDKDPP-YFKPBYRVSA-N -1 0 196.235 0.208 10 0 ACAERM C[C@H]1CCCN([C@@H](F)C(=O)[O-])C1=O 134013685 343931542 /nfs/dbraw/zinc/93/15/42/343931542.db2.gz HIMPWSKQUDVSHN-NTSWFWBYSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@@H]1CCCN([C@@H](F)C(=O)[O-])C1=O 134013484 343931614 /nfs/dbraw/zinc/93/16/14/343931614.db2.gz HIMPWSKQUDVSHN-PHDIDXHHSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@@H]1CCCN([C@H](F)C(=O)[O-])C1=O 134013071 343931738 /nfs/dbraw/zinc/93/17/38/343931738.db2.gz HIMPWSKQUDVSHN-RITPCOANSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@H]1CCCN([C@H](F)C(=O)[O-])C1=O 134013262 343931804 /nfs/dbraw/zinc/93/18/04/343931804.db2.gz HIMPWSKQUDVSHN-WDSKDSINSA-N -1 0 189.186 0.625 10 0 ACAERM O=C([O-])/C=C/C(=O)NN1CCCCC1 134004444 343931826 /nfs/dbraw/zinc/93/18/26/343931826.db2.gz NRMACYVLTHGFLA-SNAWJCMRSA-N -1 0 198.222 0.144 10 0 ACAERM N#C[N-]C(=O)[C@@H](N)c1cccs1 134062468 343932877 /nfs/dbraw/zinc/93/28/77/343932877.db2.gz CSWBKMAUSGMRFC-LURJTMIESA-N -1 0 181.220 0.345 10 0 ACAERM CO[C@H](C)CO[C@@H](C)C(=O)[O-] 134060772 343933048 /nfs/dbraw/zinc/93/30/48/343933048.db2.gz TXGFGIBALMMHSN-RITPCOANSA-N -1 0 162.185 0.511 10 0 ACAERM N#C[N-]C(=O)[C@H](N)c1cccs1 134062691 343933070 /nfs/dbraw/zinc/93/30/70/343933070.db2.gz CSWBKMAUSGMRFC-ZCFIWIBFSA-N -1 0 181.220 0.345 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CCCC(=O)C1 134136193 343934522 /nfs/dbraw/zinc/93/45/22/343934522.db2.gz QVCOCRBIHFQNOW-QMMMGPOBSA-N -1 0 185.223 0.515 10 0 ACAERM CC[C@H](C(=O)[O-])N1CCCC(=O)C1 134136421 343934743 /nfs/dbraw/zinc/93/47/43/343934743.db2.gz QVCOCRBIHFQNOW-MRVPVSSYSA-N -1 0 185.223 0.515 10 0 ACAERM Cc1nnnn1CC1(C(=O)[O-])CCC1 134158419 343935265 /nfs/dbraw/zinc/93/52/65/343935265.db2.gz MSDDBDQZNFVCIY-UHFFFAOYSA-N -1 0 196.210 0.236 10 0 ACAERM C[C@H](C(=O)[O-])N1CCCC(=O)C1 134163611 343935471 /nfs/dbraw/zinc/93/54/71/343935471.db2.gz BCYAHCCXACHXPU-ZCFIWIBFSA-N -1 0 171.196 0.124 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCCC(=O)C1 134163393 343935725 /nfs/dbraw/zinc/93/57/25/343935725.db2.gz BCYAHCCXACHXPU-LURJTMIESA-N -1 0 171.196 0.124 10 0 ACAERM CCN(C)c1ncc(C(=O)[O-])c(C)n1 134339422 343940222 /nfs/dbraw/zinc/94/02/22/343940222.db2.gz DURYINVMJUNUAJ-UHFFFAOYSA-N -1 0 195.222 0.939 10 0 ACAERM Cc1nc(NO)ncc1C(=O)[O-] 134373531 343941860 /nfs/dbraw/zinc/94/18/60/343941860.db2.gz JNEZRTXTMOWORE-UHFFFAOYSA-N -1 0 169.140 0.284 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@@H]1CCO[C@@H]1C 134466184 343943805 /nfs/dbraw/zinc/94/38/05/343943805.db2.gz QUWZEYWRJQOVMM-ZXFLCMHBSA-N -1 0 188.223 0.637 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H]1CCO[C@@H]1C 134466228 343943830 /nfs/dbraw/zinc/94/38/30/343943830.db2.gz QUWZEYWRJQOVMM-BKPPORCPSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1OCC[C@H]1[N-]C(=O)C(F)(F)F 134597305 343946663 /nfs/dbraw/zinc/94/66/63/343946663.db2.gz WWVCZKVWTYHMPP-CRCLSJGQSA-N -1 0 197.156 0.842 10 0 ACAERM C[C@H]1OCC[C@@H]1[N-]C(=O)C(F)(F)F 134597326 343946711 /nfs/dbraw/zinc/94/67/11/343946711.db2.gz WWVCZKVWTYHMPP-UHNVWZDZSA-N -1 0 197.156 0.842 10 0 ACAERM C[C@H]1OCC[C@H]1[N-]C(=O)C(F)(F)F 134597284 343946974 /nfs/dbraw/zinc/94/69/74/343946974.db2.gz WWVCZKVWTYHMPP-RFZPGFLSSA-N -1 0 197.156 0.842 10 0 ACAERM C[C@@H]1OCC[C@@H]1[N-]C(=O)C(F)(F)F 134597345 343946979 /nfs/dbraw/zinc/94/69/79/343946979.db2.gz WWVCZKVWTYHMPP-WHFBIAKZSA-N -1 0 197.156 0.842 10 0 ACAERM CCc1cccnc1-c1nc(=O)o[n-]1 134623780 343947275 /nfs/dbraw/zinc/94/72/75/343947275.db2.gz WRXDMJHGJHYHHA-UHFFFAOYSA-N -1 0 191.190 0.987 10 0 ACAERM O=c1c2c(nc3cc[n-]n13)CSC2 134709922 343948603 /nfs/dbraw/zinc/94/86/03/343948603.db2.gz CUASXFUGJVZLFZ-UHFFFAOYSA-N -1 0 193.231 0.769 10 0 ACAERM O=C([O-])C(=O)N1CC[C@H]2CCCC[C@H]21 134831478 343949686 /nfs/dbraw/zinc/94/96/86/343949686.db2.gz MBVKLCZOQPLKBJ-HTQZYQBOSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])C(=O)N1CC[C@H]2CCCC[C@@H]21 134831497 343949711 /nfs/dbraw/zinc/94/97/11/343949711.db2.gz MBVKLCZOQPLKBJ-SFYZADRCSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])C(=O)N1CC[C@@H]2CCCC[C@H]21 134831431 343949905 /nfs/dbraw/zinc/94/99/05/343949905.db2.gz MBVKLCZOQPLKBJ-JGVFFNPUSA-N -1 0 197.234 0.862 10 0 ACAERM C[C@H](O)c1c[nH]c(C(=O)[O-])c1 134883284 343950259 /nfs/dbraw/zinc/95/02/59/343950259.db2.gz VRDMEROSHPIEIA-BYPYZUCNSA-N -1 0 155.153 0.766 10 0 ACAERM C[C@@H](O)c1cc(C(=O)[O-])n(C)c1 134883213 343950536 /nfs/dbraw/zinc/95/05/36/343950536.db2.gz LZGVOTOJPIKVPA-RXMQYKEDSA-N -1 0 169.180 0.777 10 0 ACAERM C[C@H](O)c1cc(C(=O)[O-])n(C)c1 134883196 343950512 /nfs/dbraw/zinc/95/05/12/343950512.db2.gz LZGVOTOJPIKVPA-YFKPBYRVSA-N -1 0 169.180 0.777 10 0 ACAERM C[C@@H](O)c1c[nH]c(C(=O)[O-])c1 134883302 343950634 /nfs/dbraw/zinc/95/06/34/343950634.db2.gz VRDMEROSHPIEIA-SCSAIBSYSA-N -1 0 155.153 0.766 10 0 ACAERM C=CC(=O)N[C@@H]1CCC[C@@]1(C)C(=O)[O-] 134904808 343950659 /nfs/dbraw/zinc/95/06/59/343950659.db2.gz UVHPJJVPELSMCV-GMSGAONNSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[C@H]1NC=O 134905405 343950773 /nfs/dbraw/zinc/95/07/73/343950773.db2.gz RKWKVDBIMZWRJU-SVRRBLITSA-N -1 0 171.196 0.376 10 0 ACAERM CC(C)=CCN1C[C@@H](C(=O)[O-])CC1=O 134899038 343950819 /nfs/dbraw/zinc/95/08/19/343950819.db2.gz PCOJCCQQZZQZKV-QMMMGPOBSA-N -1 0 197.234 0.886 10 0 ACAERM C=CC(=O)N[C@H]1CCC[C@@]1(C)C(=O)[O-] 134904773 343950858 /nfs/dbraw/zinc/95/08/58/343950858.db2.gz UVHPJJVPELSMCV-OIBJUYFYSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[C@@H]1NC=O 134905386 343950882 /nfs/dbraw/zinc/95/08/82/343950882.db2.gz RKWKVDBIMZWRJU-POYBYMJQSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[C@H]1NC(N)=O 134905854 343950889 /nfs/dbraw/zinc/95/08/89/343950889.db2.gz XJWSFHHJXIAIGG-SVGQVSJJSA-N -1 0 186.211 0.298 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[C@@H]1NC(N)=O 134905788 343950910 /nfs/dbraw/zinc/95/09/10/343950910.db2.gz XJWSFHHJXIAIGG-XNCJUZBTSA-N -1 0 186.211 0.298 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[C@H]1NC=O 134905421 343950928 /nfs/dbraw/zinc/95/09/28/343950928.db2.gz RKWKVDBIMZWRJU-HTRCEHHLSA-N -1 0 171.196 0.376 10 0 ACAERM C=CC(=O)N[C@@H]1CCC[C@]1(C)C(=O)[O-] 134904792 343951006 /nfs/dbraw/zinc/95/10/06/343951006.db2.gz UVHPJJVPELSMCV-XCBNKYQSSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[C@@H]1NC(N)=O 134905813 343951083 /nfs/dbraw/zinc/95/10/83/343951083.db2.gz XJWSFHHJXIAIGG-YLWLKBPMSA-N -1 0 186.211 0.298 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[C@H]1NC(N)=O 134905835 343951090 /nfs/dbraw/zinc/95/10/90/343951090.db2.gz XJWSFHHJXIAIGG-XRGYYRRGSA-N -1 0 186.211 0.298 10 0 ACAERM CC(C)=CCN1C[C@H](C(=O)[O-])CC1=O 134899022 343951119 /nfs/dbraw/zinc/95/11/19/343951119.db2.gz PCOJCCQQZZQZKV-MRVPVSSYSA-N -1 0 197.234 0.886 10 0 ACAERM O=C([O-])CON=c1[nH]ccs1 135045638 343953733 /nfs/dbraw/zinc/95/37/33/343953733.db2.gz KJMLZXDYFGEOAH-UHFFFAOYSA-N -1 0 174.181 0.571 10 0 ACAERM Cc1c[nH]ccc1=NOCC(=O)[O-] 135179478 343956620 /nfs/dbraw/zinc/95/66/20/343956620.db2.gz RWQKLWWBAFHHGO-UHFFFAOYSA-N -1 0 182.179 0.818 10 0 ACAERM O=C([O-])CON=c1cc[nH]cc1 135181436 343956780 /nfs/dbraw/zinc/95/67/80/343956780.db2.gz DMNGYTTXQDUKDH-UHFFFAOYSA-N -1 0 168.152 0.510 10 0 ACAERM Cc1cnc(C)c(=NOCC(=O)[O-])[nH]1 135181590 343956791 /nfs/dbraw/zinc/95/67/91/343956791.db2.gz YOFSWWIOPANKMK-UHFFFAOYSA-N -1 0 197.194 0.522 10 0 ACAERM O=C([O-])CO[C@H]1CCCC[C@H]1O 135224556 343957273 /nfs/dbraw/zinc/95/72/73/343957273.db2.gz DEQUYXGQSANRKE-RQJHMYQMSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@H](OCCCF)C(=O)[O-] 135219515 343957429 /nfs/dbraw/zinc/95/74/29/343957429.db2.gz IJLVRRVWOAHGAB-YFKPBYRVSA-N -1 0 150.149 0.836 10 0 ACAERM O=C([O-])CO[C@@H]1CCCC[C@H]1O 135224576 343957482 /nfs/dbraw/zinc/95/74/82/343957482.db2.gz DEQUYXGQSANRKE-RNFRBKRXSA-N -1 0 174.196 0.391 10 0 ACAERM O=C([O-])CO[C@H]1CCC[C@@H]1O 135224805 343957823 /nfs/dbraw/zinc/95/78/23/343957823.db2.gz HDLGQMMZSTXVQS-WDSKDSINSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])CO[C@H]1CCC[C@H]1O 135224825 343957910 /nfs/dbraw/zinc/95/79/10/343957910.db2.gz HDLGQMMZSTXVQS-RITPCOANSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])CO[C@@H]1CCC[C@@H]1O 135224766 343957920 /nfs/dbraw/zinc/95/79/20/343957920.db2.gz HDLGQMMZSTXVQS-NTSWFWBYSA-N -1 0 160.169 0.001 10 0 ACAERM Nc1c(F)ccc(O)c1C(=O)[O-] 135309478 343958306 /nfs/dbraw/zinc/95/83/06/343958306.db2.gz SXGBXYPYSBXBTN-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM CC1(NC(=O)/C=C/C(=O)[O-])CCC1 135375346 343960733 /nfs/dbraw/zinc/96/07/33/343960733.db2.gz XWIZYLKIZMSPJX-ONEGZZNKSA-N -1 0 183.207 0.686 10 0 ACAERM CC/C(=C/CON)C(=O)[O-] 135384020 343960680 /nfs/dbraw/zinc/96/06/80/343960680.db2.gz CDHIICPOWUXTOW-HYXAFXHYSA-N -1 0 145.158 0.298 10 0 ACAERM Cc1ccncc1[C@@H](NC=O)C(=O)[O-] 135496828 343964101 /nfs/dbraw/zinc/96/41/01/343964101.db2.gz UEYAPOJWCIOEMG-MRVPVSSYSA-N -1 0 194.190 0.262 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCC[C@H]1NC=O 135535335 343965049 /nfs/dbraw/zinc/96/50/49/343965049.db2.gz MQHBAWLBOUMYDI-VXNVDRBHSA-N -1 0 185.223 0.766 10 0 ACAERM N#C[N-]C(=O)Cc1ccncc1 136006604 343972896 /nfs/dbraw/zinc/97/28/96/343972896.db2.gz DCXHAPOYSRKZMD-UHFFFAOYSA-N -1 0 161.164 0.221 10 0 ACAERM N#C[N-]C(=O)Cc1cccnc1 136006658 343972907 /nfs/dbraw/zinc/97/29/07/343972907.db2.gz ARTRZPOCJRABGA-UHFFFAOYSA-N -1 0 161.164 0.221 10 0 ACAERM N#C[N-]C(=O)CCc1ccncc1 136006511 343973011 /nfs/dbraw/zinc/97/30/11/343973011.db2.gz NWZIRBXMLLQKIG-UHFFFAOYSA-N -1 0 175.191 0.611 10 0 ACAERM N#C[N-]C(=O)CCc1ccccn1 136006554 343973033 /nfs/dbraw/zinc/97/30/33/343973033.db2.gz PROSRYYFWZJZII-UHFFFAOYSA-N -1 0 175.191 0.611 10 0 ACAERM CC(=O)N/C(=C/C(C)C)C(=O)[O-] 136369131 343980165 /nfs/dbraw/zinc/98/01/65/343980165.db2.gz HKRUIYBBGZRHRU-QPJJXVBHSA-N -1 0 171.196 0.747 10 0 ACAERM CCCc1c([O-])n(C)c(=O)[nH]c1=O 136878916 343982247 /nfs/dbraw/zinc/98/22/47/343982247.db2.gz OMMZYDYIALBGFQ-YFKPBYRVSA-N -1 0 184.195 0.111 10 0 ACAERM CCCc1c([O-])n(C)c(=O)[nH]c1=O 136878864 343982386 /nfs/dbraw/zinc/98/23/86/343982386.db2.gz OMMZYDYIALBGFQ-RXMQYKEDSA-N -1 0 184.195 0.111 10 0 ACAERM Cc1cc(=O)nc2n(C)[nH]c(C)c1-2 136976120 343982929 /nfs/dbraw/zinc/98/29/29/343982929.db2.gz GAGWPKDMNMFYIY-UHFFFAOYSA-N -1 0 177.207 0.830 10 0 in-vitro ACAERM NNc1cc(F)c(F)cc1C(=O)[O-] 137048942 343983699 /nfs/dbraw/zinc/98/36/99/343983699.db2.gz WLMXCWKBCLZPHN-UHFFFAOYSA-N -1 0 188.133 0.949 10 0 ACAERM NNc1cc2c(cc1C(=O)[O-])OCO2 137048790 343983737 /nfs/dbraw/zinc/98/37/37/343983737.db2.gz MVBHDVGKZDWEKJ-UHFFFAOYSA-N -1 0 196.162 0.399 10 0 ACAERM COC(=O)C1=C(C(=O)[O-])CC1 137316601 343984420 /nfs/dbraw/zinc/98/44/20/343984420.db2.gz OXESBZKQBYYRBW-UHFFFAOYSA-N -1 0 156.137 0.334 10 0 ACAERM Nc1nc(C(F)F)[n-]c(=S)n1 137327473 343984430 /nfs/dbraw/zinc/98/44/30/343984430.db2.gz KGFNQFGOXRUBDW-UHFFFAOYSA-N -1 0 178.167 0.680 10 0 ACAERM CCCn1ncc(C(=O)[O-])c1N 137317459 343984454 /nfs/dbraw/zinc/98/44/54/343984454.db2.gz FOBFHMXPXRXDKO-UHFFFAOYSA-N -1 0 169.184 0.574 10 0 ACAERM CCOCc1nc(N)nc(=S)[n-]1 137327332 343984547 /nfs/dbraw/zinc/98/45/47/343984547.db2.gz MZWFMVGPVDUMSF-UHFFFAOYSA-N -1 0 186.240 0.279 10 0 ACAERM CC(C)Cn1ncc(C(=O)[O-])c1N 137316992 343984602 /nfs/dbraw/zinc/98/46/02/343984602.db2.gz KYWRHUWJVSSKAW-UHFFFAOYSA-N -1 0 183.211 0.820 10 0 ACAERM N#CCC[C@@H](C#N)C(=O)[O-] 137309487 343984658 /nfs/dbraw/zinc/98/46/58/343984658.db2.gz OFTFGOLXNJLBSP-YFKPBYRVSA-N -1 0 138.126 0.515 10 0 ACAERM N#CCC[C@H](C#N)C(=O)[O-] 137309554 343984705 /nfs/dbraw/zinc/98/47/05/343984705.db2.gz OFTFGOLXNJLBSP-RXMQYKEDSA-N -1 0 138.126 0.515 10 0 ACAERM CC(C)CCc1nc(N)nc(=O)[n-]1 137378501 343984800 /nfs/dbraw/zinc/98/48/00/343984800.db2.gz KFWABOHGXRFFBL-UHFFFAOYSA-N -1 0 182.227 0.336 10 0 ACAERM Nc1nc([C@@H]2CCCO2)[n-]c(=S)n1 137341615 343984804 /nfs/dbraw/zinc/98/48/04/343984804.db2.gz PHAKERJPIQDKGD-BYPYZUCNSA-N -1 0 198.251 0.594 10 0 ACAERM CC(C)[C@H](C)c1nc(N)nc(=O)[n-]1 137380467 343984814 /nfs/dbraw/zinc/98/48/14/343984814.db2.gz HLPCCNJPNUCISO-YFKPBYRVSA-N -1 0 182.227 0.507 10 0 ACAERM C[C@H](c1nc(N)nc(=O)[n-]1)C1CC1 137379615 343984830 /nfs/dbraw/zinc/98/48/30/343984830.db2.gz UARAQGVCAIWNKP-BYPYZUCNSA-N -1 0 180.211 0.261 10 0 ACAERM Nc1nc([C@H]2CCCO2)[n-]c(=S)n1 137341575 343984838 /nfs/dbraw/zinc/98/48/38/343984838.db2.gz PHAKERJPIQDKGD-SCSAIBSYSA-N -1 0 198.251 0.594 10 0 ACAERM CC(C)[C@@H](C)c1nc(N)nc(=O)[n-]1 137380412 343984856 /nfs/dbraw/zinc/98/48/56/343984856.db2.gz HLPCCNJPNUCISO-RXMQYKEDSA-N -1 0 182.227 0.507 10 0 ACAERM CC(C)(C)Cc1nc(N)nc(=O)[n-]1 137385510 343984915 /nfs/dbraw/zinc/98/49/15/343984915.db2.gz UZGPQEFXKXOTHD-UHFFFAOYSA-N -1 0 182.227 0.336 10 0 ACAERM Nc1nc([C@H]2CCCS2)[n-]c(=O)n1 137396122 343985036 /nfs/dbraw/zinc/98/50/36/343985036.db2.gz DXFFTQAKHUCPJC-SCSAIBSYSA-N -1 0 198.251 0.315 10 0 ACAERM Nc1nc(C2CCC2)[n-]c(=O)n1 137400805 343985046 /nfs/dbraw/zinc/98/50/46/343985046.db2.gz HTXPRUFNVQDORC-UHFFFAOYSA-N -1 0 166.184 0.015 10 0 ACAERM C[C@@H](c1nc(N)nc(=O)[n-]1)C1CC1 137379552 343985069 /nfs/dbraw/zinc/98/50/69/343985069.db2.gz UARAQGVCAIWNKP-SCSAIBSYSA-N -1 0 180.211 0.261 10 0 ACAERM Nc1nc(-c2ccoc2)nc(=O)[n-]1 137393618 343985103 /nfs/dbraw/zinc/98/51/03/343985103.db2.gz GFEKNENRVPUIDD-UHFFFAOYSA-N -1 0 178.151 0.007 10 0 ACAERM Nc1nc([C@@H]2CCCS2)[n-]c(=O)n1 137396175 343985127 /nfs/dbraw/zinc/98/51/27/343985127.db2.gz DXFFTQAKHUCPJC-BYPYZUCNSA-N -1 0 198.251 0.315 10 0 ACAERM CCC(C)(C)c1nc(N)nc(=O)[n-]1 137387363 343985130 /nfs/dbraw/zinc/98/51/30/343985130.db2.gz UAHLQCJPTINCAS-UHFFFAOYSA-N -1 0 182.227 0.435 10 0 ACAERM Nc1nc(-c2ccsc2)nc(=O)[n-]1 137383429 343985151 /nfs/dbraw/zinc/98/51/51/343985151.db2.gz AVHVDPDAWFKSHF-UHFFFAOYSA-N -1 0 194.219 0.476 10 0 ACAERM Nc1nc(C2CCCC2)[n-]c(=O)n1 137388736 343985170 /nfs/dbraw/zinc/98/51/70/343985170.db2.gz DONHVCRVJQSCAY-UHFFFAOYSA-N -1 0 180.211 0.405 10 0 ACAERM Nc1nc(-c2cccs2)nc(=O)[n-]1 137396702 343985189 /nfs/dbraw/zinc/98/51/89/343985189.db2.gz KNMCTBAWVVXPNE-UHFFFAOYSA-N -1 0 194.219 0.476 10 0 ACAERM CC[C@H](C)c1nc(N)nc(=O)[n-]1 137381288 343985218 /nfs/dbraw/zinc/98/52/18/343985218.db2.gz QOADHJLHVFVKGN-BYPYZUCNSA-N -1 0 168.200 0.261 10 0 ACAERM CC[C@@H](C)c1nc(N)nc(=O)[n-]1 137381252 343985224 /nfs/dbraw/zinc/98/52/24/343985224.db2.gz QOADHJLHVFVKGN-SCSAIBSYSA-N -1 0 168.200 0.261 10 0 ACAERM CC(C)(F)c1nc(N)nc(=S)[n-]1 137406842 343985499 /nfs/dbraw/zinc/98/54/99/343985499.db2.gz XLJPPOYVVZEWMJ-UHFFFAOYSA-N -1 0 188.231 0.947 10 0 ACAERM O=C([O-])c1[nH][nH]c2cccc(=O)c1-2 137434894 343985819 /nfs/dbraw/zinc/98/58/19/343985819.db2.gz ZERCUMIPMLHOAK-UHFFFAOYSA-N -1 0 178.147 0.506 10 0 ACAERM CC(C)(CN1CCNC1=O)C(=O)[O-] 137521380 343985983 /nfs/dbraw/zinc/98/59/83/343985983.db2.gz WFMOCIBTUGRKCH-UHFFFAOYSA-N -1 0 186.211 0.122 10 0 ACAERM O=C([O-])C(=O)c1cnc2ccccn12 137610169 343986438 /nfs/dbraw/zinc/98/64/38/343986438.db2.gz IEHOLJJUXDEKJG-UHFFFAOYSA-N -1 0 190.158 0.602 10 0 ACAERM NC(=O)[C@@H]1CCCCN1C(=O)[O-] 137740391 343986766 /nfs/dbraw/zinc/98/67/66/343986766.db2.gz PWXPVHZYPATPQB-YFKPBYRVSA-N -1 0 172.184 0.004 10 0 ACAERM NC(=O)[C@H]1CCCCN1C(=O)[O-] 137740487 343986805 /nfs/dbraw/zinc/98/68/05/343986805.db2.gz PWXPVHZYPATPQB-RXMQYKEDSA-N -1 0 172.184 0.004 10 0 ACAERM Cc1nc(=O)[n-]n1-c1ccccn1 137706579 343986909 /nfs/dbraw/zinc/98/69/09/343986909.db2.gz NVFJYGVMHBGDCZ-UHFFFAOYSA-N -1 0 176.179 0.264 10 0 ACAERM COC(=O)[C@H]1C[C@@H]1CC(=O)[O-] 138278836 343988288 /nfs/dbraw/zinc/98/82/88/343988288.db2.gz FPGQQCQCZAQBBJ-UHNVWZDZSA-N -1 0 158.153 0.270 10 0 ACAERM CCOC(=O)/C=C/CCC(=O)[O-] 138182088 343988376 /nfs/dbraw/zinc/98/83/76/343988376.db2.gz ROSKPBNEMSMJAC-GQCTYLIASA-N -1 0 172.180 0.971 10 0 ACAERM O=C([O-])CCC/C=C\CO 138495278 343988916 /nfs/dbraw/zinc/98/89/16/343988916.db2.gz ALOHNDIZHJDJFZ-RQOWECAXSA-N -1 0 144.170 0.790 10 0 ACAERM CC(C)OCc1nc(=O)o[n-]1 138429184 343989010 /nfs/dbraw/zinc/98/90/10/343989010.db2.gz NHSLNYKAQSORKR-UHFFFAOYSA-N -1 0 158.157 0.288 10 0 ACAERM Cc1ccc([C@@H](O)C(=O)[O-])c(O)c1 138518214 343989284 /nfs/dbraw/zinc/98/92/84/343989284.db2.gz HTNWLCBEVRXCKK-MRVPVSSYSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1ccc([C@H](O)C(=O)[O-])c(O)c1 138518108 343989347 /nfs/dbraw/zinc/98/93/47/343989347.db2.gz HTNWLCBEVRXCKK-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM O=C([O-])N1CCCC[C@@H](CO)C1 138669879 343989904 /nfs/dbraw/zinc/98/99/04/343989904.db2.gz PFXBNBJVJCCHGS-SSDOTTSWSA-N -1 0 173.212 0.759 10 0 ACAERM O=c1cc(-c2nccs2)[n-][nH]1 138848768 343990840 /nfs/dbraw/zinc/99/08/40/343990840.db2.gz CWGCPKOGCVZKEP-UHFFFAOYSA-N -1 0 167.193 0.367 10 0 ACAERM CCOC(=O)C(F)(F)C(=O)[O-] 138954187 343991483 /nfs/dbraw/zinc/99/14/83/343991483.db2.gz FIUWHFOSVAXXFV-UHFFFAOYSA-N -1 0 168.095 0.269 10 0 ACAERM O=C1NCCCN1CC1(C(=O)[O-])CC1 139010066 343991917 /nfs/dbraw/zinc/99/19/17/343991917.db2.gz WDHNCMGCHRXALB-UHFFFAOYSA-N -1 0 198.222 0.267 10 0 ACAERM O=C1OCCN1CC1(C(=O)[O-])CC1 139009926 343992013 /nfs/dbraw/zinc/99/20/13/343992013.db2.gz FMESOABNABXKOW-UHFFFAOYSA-N -1 0 185.179 0.303 10 0 ACAERM O=C([O-])COc1nccs1 138994229 343992347 /nfs/dbraw/zinc/99/23/47/343992347.db2.gz CYGQVXWHTVQHKF-UHFFFAOYSA-N -1 0 159.166 0.607 10 0 ACAERM [O-]c1cncnc1Cl 139185914 343993636 /nfs/dbraw/zinc/99/36/36/343993636.db2.gz IUBCWHZWJOLCJZ-UHFFFAOYSA-N -1 0 130.534 0.836 10 0 ACAERM O=C([O-])[C@H](O)CC1=CCCC1 139350717 343994165 /nfs/dbraw/zinc/99/41/65/343994165.db2.gz LWGGNVZYFMLFEQ-SSDOTTSWSA-N -1 0 156.181 0.932 10 0 ACAERM CCCCn1c([O-])c(C)c(=O)[nH]c1=O 139391596 343994406 /nfs/dbraw/zinc/99/44/06/343994406.db2.gz MCFSGAWXDGVUQJ-ZCFIWIBFSA-N -1 0 198.222 0.501 10 0 ACAERM O=C([O-])[C@@H](O)CC1=CCCC1 139350603 343994455 /nfs/dbraw/zinc/99/44/55/343994455.db2.gz LWGGNVZYFMLFEQ-ZETCQYMHSA-N -1 0 156.181 0.932 10 0 ACAERM CCCCn1c([O-])c(C)c(=O)[nH]c1=O 139391717 343994459 /nfs/dbraw/zinc/99/44/59/343994459.db2.gz MCFSGAWXDGVUQJ-LURJTMIESA-N -1 0 198.222 0.501 10 0 ACAERM O=C([O-])c1cc(=O)c2c([nH]1)CCCC2 139581257 343995306 /nfs/dbraw/zinc/99/53/06/343995306.db2.gz PIHMNUFIFPKAFQ-UHFFFAOYSA-N -1 0 193.202 0.952 10 0 ACAERM Nc1c(O)ccc(F)c1C(=O)[O-] 139679022 343995797 /nfs/dbraw/zinc/99/57/97/343995797.db2.gz BPQBOGLHDFDUBR-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM Nc1ccc(/C=C\C(=O)[O-])cc1N 139710999 343995865 /nfs/dbraw/zinc/99/58/65/343995865.db2.gz BBYGYXLNKUQENY-RQOWECAXSA-N -1 0 178.191 0.949 10 0 ACAERM Cc1nc2cccnc2c(=O)n1[O-] 139804327 343996210 /nfs/dbraw/zinc/99/62/10/343996210.db2.gz GWWRXYYWBYRCLI-UHFFFAOYSA-N -1 0 177.163 0.337 10 0 ACAERM O=C([O-])COC[C@H]1CCC=CO1 139902613 343996694 /nfs/dbraw/zinc/99/66/94/343996694.db2.gz FZFFLDBSOLPKAV-SSDOTTSWSA-N -1 0 172.180 0.780 10 0 ACAERM O=C([O-])COC[C@@H]1CCC=CO1 139902485 343996850 /nfs/dbraw/zinc/99/68/50/343996850.db2.gz FZFFLDBSOLPKAV-ZETCQYMHSA-N -1 0 172.180 0.780 10 0 ACAERM O=C([O-])c1cccccc1=O 139864925 343996954 /nfs/dbraw/zinc/99/69/54/343996954.db2.gz BDRBXVVMRFJYBH-UHFFFAOYSA-N -1 0 150.133 0.745 10 0 ACAERM Nc1cccc(CC(=O)[O-])c1O 139971029 343997178 /nfs/dbraw/zinc/99/71/78/343997178.db2.gz GNWXBNKMRHDDOU-UHFFFAOYSA-N -1 0 167.164 0.602 10 0 ACAERM CC(C)(O)c1cc(C(=O)[O-])n[nH]1 139972856 343997219 /nfs/dbraw/zinc/99/72/19/343997219.db2.gz SJNLWRUTIJVNEF-UHFFFAOYSA-N -1 0 170.168 0.335 10 0 ACAERM Cc1ccc([C@H](O)C(=O)[O-])cc1O 140027652 343997280 /nfs/dbraw/zinc/99/72/80/343997280.db2.gz DPDPSNNSDWQZBG-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM COc1cc(N)c(O)c(CC(=O)[O-])c1 139970379 343997355 /nfs/dbraw/zinc/99/73/55/343997355.db2.gz NODASMTXERZYFN-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1ccc(O)c(C(=O)[O-])n1 140024319 343997370 /nfs/dbraw/zinc/99/73/70/343997370.db2.gz PGFOTUURMDQBHY-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM O=Cc1cc(CC(=O)[O-])ccc1O 139982905 343997436 /nfs/dbraw/zinc/99/74/36/343997436.db2.gz DHQGIFDPNSEZBM-UHFFFAOYSA-N -1 0 180.159 0.832 10 0 ACAERM CCC(=O)C(F)(F)C(=O)[O-] 140176770 343998325 /nfs/dbraw/zinc/99/83/25/343998325.db2.gz GODJYSXLSIBURW-UHFFFAOYSA-N -1 0 152.096 0.685 10 0 ACAERM O=C([O-])N1CCO[C@H](C(F)F)C1 140200349 343998777 /nfs/dbraw/zinc/99/87/77/343998777.db2.gz RAPXNZKUFOGCHO-BYPYZUCNSA-N -1 0 181.138 0.630 10 0 ACAERM O=C([O-])N1CCO[C@@H](C(F)F)C1 140200453 343998796 /nfs/dbraw/zinc/99/87/96/343998796.db2.gz RAPXNZKUFOGCHO-SCSAIBSYSA-N -1 0 181.138 0.630 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N(C)O 140243904 343998949 /nfs/dbraw/zinc/99/89/49/343998949.db2.gz OLAWRZDVZPFZTA-RXMQYKEDSA-N -1 0 147.174 0.417 10 0 ACAERM C#CCCC[C@H](CO)C(=O)[O-] 140444425 343999893 /nfs/dbraw/zinc/99/98/93/343999893.db2.gz UTLOYWUDBBAWPT-SSDOTTSWSA-N -1 0 156.181 0.483 10 0 ACAERM CC(=O)CCC[C@H](CO)C(=O)[O-] 140444257 344000069 /nfs/dbraw/zinc/00/00/69/344000069.db2.gz OVXPZBIIUBMXQR-SSDOTTSWSA-N -1 0 174.196 0.439 10 0 ACAERM NC(=O)c1cc(Cl)c(C(=O)[O-])[nH]1 140721563 344001705 /nfs/dbraw/zinc/00/17/05/344001705.db2.gz HDTISGDEEYWGFA-UHFFFAOYSA-N -1 0 188.570 0.465 10 0 ACAERM Cc1c(O)ccc(C(=O)[O-])c1N 140936215 344002536 /nfs/dbraw/zinc/00/25/36/344002536.db2.gz ZOWXPMWODCSUCF-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM CCc1nnc(CC(=O)[O-])s1 140963551 344003131 /nfs/dbraw/zinc/00/31/31/344003131.db2.gz ICFXAFYQEIWDTO-UHFFFAOYSA-N -1 0 172.209 0.728 10 0 ACAERM CC[C@@H](C)n1c([O-])cc(=O)[nH]c1=O 141089326 344003497 /nfs/dbraw/zinc/00/34/97/344003497.db2.gz IXAJTJSUSWUEGJ-RXMQYKEDSA-N -1 0 184.195 0.253 10 0 ACAERM CC[C@H](C)n1c([O-])cc(=O)[nH]c1=O 141089501 344003546 /nfs/dbraw/zinc/00/35/46/344003546.db2.gz IXAJTJSUSWUEGJ-YFKPBYRVSA-N -1 0 184.195 0.253 10 0 ACAERM CC(C)(C)n1cnc(=O)[nH]1 141193148 344003946 /nfs/dbraw/zinc/00/39/46/344003946.db2.gz WYSUWBFDNHYQLF-UHFFFAOYSA-N -1 0 141.174 0.326 10 0 ACAERM N#Cc1ccc(C(=O)[O-])nc1N 141266239 344004699 /nfs/dbraw/zinc/00/46/99/344004699.db2.gz UVQCIARBPDEVEB-UHFFFAOYSA-N -1 0 163.136 0.234 10 0 ACAERM CC(C)(CC(=O)[O-])S(C)(=O)=O 141244810 344004872 /nfs/dbraw/zinc/00/48/72/344004872.db2.gz MQTZUKPHZMUGHH-UHFFFAOYSA-N -1 0 180.225 0.284 10 0 ACAERM CC(C)OC(=O)[N-]C#N 141400080 344005721 /nfs/dbraw/zinc/00/57/21/344005721.db2.gz FXQDBJJKFHIHGD-UHFFFAOYSA-N -1 0 128.131 0.602 10 0 ACAERM CCCOC(=O)[N-]C#N 141400714 344005798 /nfs/dbraw/zinc/00/57/98/344005798.db2.gz OJJSCSSMMXXWDS-UHFFFAOYSA-N -1 0 128.131 0.604 10 0 ACAERM O=c1ccn2[nH]ccc2c1 141451573 344005836 /nfs/dbraw/zinc/00/58/36/344005836.db2.gz ISWUQPFMKGBFBD-UHFFFAOYSA-N -1 0 134.138 0.628 10 0 ACAERM Nc1ccccc1CS(=O)(=O)[O-] 141404189 344005892 /nfs/dbraw/zinc/00/58/92/344005892.db2.gz NDYALMUZRGNFLU-UHFFFAOYSA-N -1 0 187.220 0.657 10 0 ACAERM CCn1cc(CCC(=O)[O-])nn1 141474014 344006178 /nfs/dbraw/zinc/00/61/78/344006178.db2.gz JOPDKZAQPYQADQ-UHFFFAOYSA-N -1 0 169.184 0.315 10 0 ACAERM CC(O)C(=O)C(=O)[O-] 141493133 344006415 /nfs/dbraw/zinc/00/64/15/344006415.db2.gz ALAAEFCFIREZJW-NSCUHMNNSA-N -1 0 118.088 0.419 10 0 ACAERM COc1cc(O)cc([C@@H](O)C(=O)[O-])c1 141676883 344007127 /nfs/dbraw/zinc/00/71/27/344007127.db2.gz TYIRTMJEILJEDU-MRVPVSSYSA-N -1 0 198.174 0.519 10 0 ACAERM CNC(=O)c1oc([O-])c(C(C)=O)c1C 141640213 344007149 /nfs/dbraw/zinc/00/71/49/344007149.db2.gz AWMYKGFYNAHTEB-UHFFFAOYSA-N -1 0 197.190 0.856 10 0 ACAERM Cc1c(C(=O)[O-])ccc(N)c1O 141650267 344007165 /nfs/dbraw/zinc/00/71/65/344007165.db2.gz BZFDFTINTDKDJF-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM COc1cc(O)cc([C@H](O)C(=O)[O-])c1 141677068 344007196 /nfs/dbraw/zinc/00/71/96/344007196.db2.gz TYIRTMJEILJEDU-QMMMGPOBSA-N -1 0 198.174 0.519 10 0 ACAERM NC(=O)[C@@H]1CCCCCN1C(=O)[O-] 141870800 344008575 /nfs/dbraw/zinc/00/85/75/344008575.db2.gz IBBDJBFUIZLPJF-LURJTMIESA-N -1 0 186.211 0.394 10 0 ACAERM NC(=O)[C@H]1CCCCCN1C(=O)[O-] 141871023 344008915 /nfs/dbraw/zinc/00/89/15/344008915.db2.gz IBBDJBFUIZLPJF-ZCFIWIBFSA-N -1 0 186.211 0.394 10 0 ACAERM COC(=O)N=c1cn[n-]s1 142078982 344009798 /nfs/dbraw/zinc/00/97/98/344009798.db2.gz XMOMVGJJRMEWMI-UHFFFAOYSA-N -1 0 159.170 0.716 10 0 ACAERM Cn1ncc2c(C(=O)[O-])cncc21 142180823 344010700 /nfs/dbraw/zinc/01/07/00/344010700.db2.gz DOJYLWMKMFONQG-UHFFFAOYSA-N -1 0 177.163 0.667 10 0 ACAERM Cc1cc(N)cc(N)c1C(=O)[O-] 142164897 344010861 /nfs/dbraw/zinc/01/08/61/344010861.db2.gz OAXWSFXJRWNDAY-UHFFFAOYSA-N -1 0 166.180 0.858 10 0 ACAERM O=C([O-])c1[nH]c(CCO)cc1Cl 142197977 344010993 /nfs/dbraw/zinc/01/09/93/344010993.db2.gz OHODFICFMJHMRN-UHFFFAOYSA-N -1 0 189.598 0.901 10 0 ACAERM CCCc1noc(C(=O)[O-])n1 142365090 344011977 /nfs/dbraw/zinc/01/19/77/344011977.db2.gz FCLSJRXNFDTSPX-UHFFFAOYSA-N -1 0 156.141 0.720 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])ccc1O 142411561 344012386 /nfs/dbraw/zinc/01/23/86/344012386.db2.gz RBQYTVXHDIGUCS-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1ccc([S@](=O)[O-])cn1 142454239 344012518 /nfs/dbraw/zinc/01/25/18/344012518.db2.gz DEZNMQIODZTNHR-UHFFFAOYSA-N -1 0 157.194 0.971 10 0 ACAERM Nc1cc(C(=O)[O-])cc(O)c1F 142487299 344012895 /nfs/dbraw/zinc/01/28/95/344012895.db2.gz DHKZUTGJFRVSSV-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM C[C@H]1CCCC[C@@]1(O)C(=O)C(=O)[O-] 142483575 344012958 /nfs/dbraw/zinc/01/29/58/344012958.db2.gz AITWGEYNKBSWLV-RCOVLWMOSA-N -1 0 186.207 0.581 10 0 ACAERM C[C@H]1CCCC[C@]1(O)C(=O)C(=O)[O-] 142483800 344012981 /nfs/dbraw/zinc/01/29/81/344012981.db2.gz AITWGEYNKBSWLV-IMTBSYHQSA-N -1 0 186.207 0.581 10 0 ACAERM C[C@@H]1C[C@H](SCC(=O)[O-])C(=O)O1 142481029 344012992 /nfs/dbraw/zinc/01/29/92/344012992.db2.gz NCZVAVQLTZKVNK-UHNVWZDZSA-N -1 0 190.220 0.508 10 0 ACAERM C[C@@H]1C[C@@H](SCC(=O)[O-])C(=O)O1 142480616 344013024 /nfs/dbraw/zinc/01/30/24/344013024.db2.gz NCZVAVQLTZKVNK-RFZPGFLSSA-N -1 0 190.220 0.508 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@H]1CCCCO1 142584970 344013318 /nfs/dbraw/zinc/01/33/18/344013318.db2.gz XIPKYVDPRSVTSK-SVRRBLITSA-N -1 0 174.196 0.391 10 0 ACAERM N#CC[C@@H](F)C(=O)[O-] 142583725 344013357 /nfs/dbraw/zinc/01/33/57/344013357.db2.gz PHDYEHKPWAUEEH-GSVOUGTGSA-N -1 0 117.079 0.323 10 0 ACAERM N#CC[C@H](F)C(=O)[O-] 142583481 344013440 /nfs/dbraw/zinc/01/34/40/344013440.db2.gz PHDYEHKPWAUEEH-VKHMYHEASA-N -1 0 117.079 0.323 10 0 ACAERM Cn1nc(Cl)cc(/C=N/[O-])c1=O 142599281 344013442 /nfs/dbraw/zinc/01/34/42/344013442.db2.gz MRFOBCHXHBOZBR-FPYGCLRLSA-N -1 0 187.586 0.242 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@@H]1CCCCO1 142584335 344013477 /nfs/dbraw/zinc/01/34/77/344013477.db2.gz XIPKYVDPRSVTSK-POYBYMJQSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@](O)(C(=O)[O-])[C@@H]1CCCCO1 142584558 344013523 /nfs/dbraw/zinc/01/35/23/344013523.db2.gz XIPKYVDPRSVTSK-XPUUQOCRSA-N -1 0 174.196 0.391 10 0 ACAERM Cc1c(N)ccc(C(=O)[O-])c1N 142695094 344014014 /nfs/dbraw/zinc/01/40/14/344014014.db2.gz FNAXYQGFJWAPMF-UHFFFAOYSA-N -1 0 166.180 0.858 10 0 ACAERM CNC(=O)[C@H](C)[C@H](C)C(=O)[O-] 142751865 344014193 /nfs/dbraw/zinc/01/41/93/344014193.db2.gz YURDNQYIRQIPHR-UHNVWZDZSA-N -1 0 159.185 0.089 10 0 ACAERM CC(=O)N[C@@H]1CC=C(C(=O)[O-])C1 142724865 344014258 /nfs/dbraw/zinc/01/42/58/344014258.db2.gz YZLSOAWHBPBPBT-SSDOTTSWSA-N -1 0 169.180 0.296 10 0 ACAERM CNC(=O)[C@H](C)[C@@H](C)C(=O)[O-] 142751662 344014358 /nfs/dbraw/zinc/01/43/58/344014358.db2.gz YURDNQYIRQIPHR-RFZPGFLSSA-N -1 0 159.185 0.089 10 0 ACAERM CC(=O)N[C@H]1CC=C(C(=O)[O-])C1 142725068 344014415 /nfs/dbraw/zinc/01/44/15/344014415.db2.gz YZLSOAWHBPBPBT-ZETCQYMHSA-N -1 0 169.180 0.296 10 0 ACAERM COc1ccc([C@@H](O)C(=O)[O-])cn1 142783843 344014590 /nfs/dbraw/zinc/01/45/90/344014590.db2.gz CKQMEPGYSPJZGC-SSDOTTSWSA-N -1 0 183.163 0.208 10 0 ACAERM O=C([O-])c1cc2c[nH][nH]c-2n1 142935574 344015618 /nfs/dbraw/zinc/01/56/18/344015618.db2.gz QFPWHONBFHDKLV-UHFFFAOYSA-N -1 0 151.125 0.589 10 0 ACAERM C[C@@H]1COCCN1C(=O)[O-] 142965207 344016034 /nfs/dbraw/zinc/01/60/34/344016034.db2.gz DYUHFHCGTJMGQI-RXMQYKEDSA-N -1 0 145.158 0.385 10 0 ACAERM OCc1ccc([S-])c(CO)c1 143046218 344016731 /nfs/dbraw/zinc/01/67/31/344016731.db2.gz QQNRDFCXHHJIOO-UHFFFAOYSA-N -1 0 170.233 0.960 10 0 ACAERM O=C([O-])c1cnn(Cc2ccc[nH]2)c1 143208925 344017984 /nfs/dbraw/zinc/01/79/84/344017984.db2.gz ZOFUTPIUEQAMLV-UHFFFAOYSA-N -1 0 191.190 0.958 10 0 ACAERM N#C[N-]C(=S)Nc1cccnc1 143321626 344018506 /nfs/dbraw/zinc/01/85/06/344018506.db2.gz LQHXCUXOZIAFDD-UHFFFAOYSA-N -1 0 178.220 0.849 10 0 ACAERM O=CN/C(=C\c1ccccc1)C(=O)[O-] 143367635 344018754 /nfs/dbraw/zinc/01/87/54/344018754.db2.gz XOCMVMSTBYWGJF-TWGQIWQCSA-N -1 0 191.186 0.858 10 0 ACAERM CN(C)C(=O)c1cc(O)ccc1O 143411600 344018820 /nfs/dbraw/zinc/01/88/20/344018820.db2.gz JBPJNDFOOQOOIV-UHFFFAOYSA-N -1 0 181.191 0.800 10 0 ACAERM CC(C)Nc1cnc(C(=O)[O-])c(N)n1 143368477 344018847 /nfs/dbraw/zinc/01/88/47/344018847.db2.gz VLVHTFTXSOZCQD-UHFFFAOYSA-N -1 0 196.210 0.577 10 0 ACAERM CCc1nc2[nH]cnc2c(=O)[nH]1 143575157 344020387 /nfs/dbraw/zinc/02/03/87/344020387.db2.gz RPVDWHOGJOXVJK-UHFFFAOYSA-N -1 0 164.168 0.209 10 0 ACAERM NNc1nc(O)cs1 143605784 344020414 /nfs/dbraw/zinc/02/04/14/344020414.db2.gz QQCJUAPSLDQNQC-UHFFFAOYSA-N -1 0 131.160 0.134 10 0 ACAERM C=C[C@H](C(=O)[O-])[NH+]1CCC1 143639887 344020803 /nfs/dbraw/zinc/02/08/03/344020803.db2.gz CULJCTLICHVXJK-ZCFIWIBFSA-N -1 0 141.170 0.331 10 0 ACAERM C=C[C@@H](C(=O)[O-])[NH+]1CCC1 143640071 344020895 /nfs/dbraw/zinc/02/08/95/344020895.db2.gz CULJCTLICHVXJK-LURJTMIESA-N -1 0 141.170 0.331 10 0 ACAERM O=C([O-])Cn1cnc2cnccc21 143716100 344021376 /nfs/dbraw/zinc/02/13/76/344021376.db2.gz ZWMULFCUVMOZMN-UHFFFAOYSA-N -1 0 177.163 0.516 10 0 ACAERM O=C([O-])c1ccnc(F)n1 143719126 344021382 /nfs/dbraw/zinc/02/13/82/344021382.db2.gz XMPHYONLHOBQIT-UHFFFAOYSA-N -1 0 142.089 0.314 10 0 ACAERM CC(=O)[C@H]1CCCN(C(=O)[O-])C1 143713201 344021385 /nfs/dbraw/zinc/02/13/85/344021385.db2.gz IKDTUQXVPDHHKS-ZETCQYMHSA-N -1 0 171.196 0.965 10 0 ACAERM CC(=O)[C@@H]1CCCN(C(=O)[O-])C1 143713008 344021420 /nfs/dbraw/zinc/02/14/20/344021420.db2.gz IKDTUQXVPDHHKS-SSDOTTSWSA-N -1 0 171.196 0.965 10 0 ACAERM O=C([O-])Cn1cnc2ccncc21 143751554 344021978 /nfs/dbraw/zinc/02/19/78/344021978.db2.gz ZEBKRHBPTLHNRK-UHFFFAOYSA-N -1 0 177.163 0.516 10 0 ACAERM O=C([O-])Cn1cc2cccnc2n1 143830692 344022579 /nfs/dbraw/zinc/02/25/79/344022579.db2.gz JKDWQMXRNGZMKN-UHFFFAOYSA-N -1 0 177.163 0.516 10 0 ACAERM Cc1nccc(CC(=O)[O-])c1O 143918007 344022920 /nfs/dbraw/zinc/02/29/20/344022920.db2.gz DGYNLROSHOXXDW-UHFFFAOYSA-N -1 0 167.164 0.723 10 0 ACAERM Nc1nc(C(F)F)cnc1C(=O)[O-] 143981454 344023572 /nfs/dbraw/zinc/02/35/72/344023572.db2.gz PIUZIUCCUODTGH-UHFFFAOYSA-N -1 0 189.121 0.695 10 0 ACAERM O=C([O-])c1c[n-]n2c(=O)ccnc12 144050555 344023882 /nfs/dbraw/zinc/02/38/82/344023882.db2.gz HQKGFFVEAWXWJI-UHFFFAOYSA-N -1 0 179.135 0.133 10 0 ACAERM O=C([O-])N1CCC[C@H]1CCO 144085964 344024055 /nfs/dbraw/zinc/02/40/55/344024055.db2.gz MBSWSPUPGORWMN-LURJTMIESA-N -1 0 159.185 0.511 10 0 ACAERM O=C([O-])N1CCC[C@@H]1CCO 144086170 344024228 /nfs/dbraw/zinc/02/42/28/344024228.db2.gz MBSWSPUPGORWMN-ZCFIWIBFSA-N -1 0 159.185 0.511 10 0 ACAERM O=C([O-])c1nccc(F)n1 144103866 344024438 /nfs/dbraw/zinc/02/44/38/344024438.db2.gz HKSHDMWLXNMEFH-UHFFFAOYSA-N -1 0 142.089 0.314 10 0 ACAERM O=C([O-])c1ccc(-c2cnco2)nn1 144161740 344025176 /nfs/dbraw/zinc/02/51/76/344025176.db2.gz LNRGIBPVKHCWMT-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM COC(=O)[C@@H]1CCCCN1C(=O)[O-] 144349256 344026313 /nfs/dbraw/zinc/02/63/13/344026313.db2.gz ZCZMCRUZJFJDBC-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM COCCn1cc(/C=C/C(=O)[O-])cn1 144511137 344027418 /nfs/dbraw/zinc/02/74/18/344027418.db2.gz HTZZOVXSTZMOLK-NSCUHMNNSA-N -1 0 196.206 0.627 10 0 ACAERM C=CCOc1coc(C(=O)[O-])cc1=O 144520688 344027421 /nfs/dbraw/zinc/02/74/21/344027421.db2.gz JFKSLTARXKQYMS-UHFFFAOYSA-N -1 0 196.158 0.903 10 0 ACAERM O=C([O-])N1CCN[C@H](C(F)(F)F)C1 144537618 344027501 /nfs/dbraw/zinc/02/75/01/344027501.db2.gz UOAGEVVVILHFCR-BYPYZUCNSA-N -1 0 198.144 0.501 10 0 ACAERM O=C([O-])N1CCN[C@@H](C(F)(F)F)C1 144537820 344027524 /nfs/dbraw/zinc/02/75/24/344027524.db2.gz UOAGEVVVILHFCR-SCSAIBSYSA-N -1 0 198.144 0.501 10 0 ACAERM O=C([O-])CCCOc1cn[nH]n1 144811649 344029235 /nfs/dbraw/zinc/02/92/35/344029235.db2.gz MTZYOLLXSSOINO-UHFFFAOYSA-N -1 0 171.156 0.048 10 0 ACAERM Nc1ccn2c(C(=O)[O-])cnc2c1 144963648 344030249 /nfs/dbraw/zinc/03/02/49/344030249.db2.gz BBQNQQHVMDLYFR-UHFFFAOYSA-N -1 0 177.163 0.615 10 0 ACAERM O=Cc1cccc(CO)c1O 144920939 344030398 /nfs/dbraw/zinc/03/03/98/344030398.db2.gz YLBUYZQLLQIZNX-UHFFFAOYSA-N -1 0 152.149 0.697 10 0 ACAERM O=C([O-])[C@H](O)C(=O)c1ccccc1 145059490 344030733 /nfs/dbraw/zinc/03/07/33/344030733.db2.gz VRURKJLCRYVJSK-MRVPVSSYSA-N -1 0 180.159 0.315 10 0 ACAERM O=c1[nH]c(CO)cc2cccc(O)c12 145011428 344030893 /nfs/dbraw/zinc/03/08/93/344030893.db2.gz WQXGYOZEIHRMHB-UHFFFAOYSA-N -1 0 191.186 0.726 10 0 ACAERM O=C([O-])[C@@H](O)C(=O)c1ccccc1 145059677 344030986 /nfs/dbraw/zinc/03/09/86/344030986.db2.gz VRURKJLCRYVJSK-QMMMGPOBSA-N -1 0 180.159 0.315 10 0 ACAERM Cc1[n-]n(-c2cnccn2)c(=O)c1C 145311569 344032237 /nfs/dbraw/zinc/03/22/37/344032237.db2.gz SJGGJIPXRHAGDM-UHFFFAOYSA-N -1 0 190.206 0.985 10 0 ACAERM COCC[C@H](OC)C(=O)[O-] 145396463 344032847 /nfs/dbraw/zinc/03/28/47/344032847.db2.gz CTPTZKWGBDYWHT-YFKPBYRVSA-N -1 0 148.158 0.123 10 0 ACAERM CC1(C)OC(=O)/C(=C\C(=O)[O-])O1 145382193 344032952 /nfs/dbraw/zinc/03/29/52/344032952.db2.gz YVPQVDVWOGWULH-ONEGZZNKSA-N -1 0 172.136 0.264 10 0 ACAERM COCC[C@@H](OC)C(=O)[O-] 145396247 344032990 /nfs/dbraw/zinc/03/29/90/344032990.db2.gz CTPTZKWGBDYWHT-RXMQYKEDSA-N -1 0 148.158 0.123 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2CCOC(=O)N2C1 145544187 344033849 /nfs/dbraw/zinc/03/38/49/344033849.db2.gz WNQBFVPBIMMPNY-RQJHMYQMSA-N -1 0 199.206 0.692 10 0 ACAERM CNC(=O)[C@@H](C)[C@@H](C)C(=O)[O-] 145489014 344033934 /nfs/dbraw/zinc/03/39/34/344033934.db2.gz YURDNQYIRQIPHR-CRCLSJGQSA-N -1 0 159.185 0.089 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]2CCOC(=O)N2C1 145544010 344033938 /nfs/dbraw/zinc/03/39/38/344033938.db2.gz WNQBFVPBIMMPNY-NKWVEPMBSA-N -1 0 199.206 0.692 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]2CCOC(=O)N2C1 145543808 344033958 /nfs/dbraw/zinc/03/39/58/344033958.db2.gz WNQBFVPBIMMPNY-RNFRBKRXSA-N -1 0 199.206 0.692 10 0 ACAERM CNC(=O)[C@@H](C)[C@H](C)C(=O)[O-] 145489211 344033987 /nfs/dbraw/zinc/03/39/87/344033987.db2.gz YURDNQYIRQIPHR-WHFBIAKZSA-N -1 0 159.185 0.089 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]2CCOC(=O)N2C1 145544389 344034013 /nfs/dbraw/zinc/03/40/13/344034013.db2.gz WNQBFVPBIMMPNY-BQBZGAKWSA-N -1 0 199.206 0.692 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1C=C[C@H](O)C1 145674850 344035180 /nfs/dbraw/zinc/03/51/80/344035180.db2.gz OGGGLHIMKLEZAT-QYNIQEEDSA-N -1 0 156.181 0.644 10 0 ACAERM CNC(=O)[C@@](C)(C(=O)[O-])C(C)C 145802262 344036046 /nfs/dbraw/zinc/03/60/46/344036046.db2.gz LQCFDJFCFITJQL-QMMMGPOBSA-N -1 0 173.212 0.479 10 0 ACAERM CC[C@H](C)[C@H]1C(=O)O[C@@H]1C(=O)[O-] 145830427 344036160 /nfs/dbraw/zinc/03/61/60/344036160.db2.gz QGJZSKMPEQCFLI-JKUQZMGJSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@H]1CCCN(CC(=O)[O-])C1=O 145904975 344036813 /nfs/dbraw/zinc/03/68/13/344036813.db2.gz FXLQUFCETYGLNM-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM O=C([O-])c1c(Cl)[nH]ccc1=O 145956911 344037079 /nfs/dbraw/zinc/03/70/79/344037079.db2.gz ITOJWSATFMNOEQ-UHFFFAOYSA-N -1 0 173.555 0.727 10 0 ACAERM COC1CCC(O)(C(=O)[O-])CC1 146093762 344038175 /nfs/dbraw/zinc/03/81/75/344038175.db2.gz WVZDTPVRNDVVHI-UHFFFAOYSA-N -1 0 174.196 0.391 10 0 ACAERM O=C([O-])c1cc(-n2nccn2)ccn1 146315411 344040425 /nfs/dbraw/zinc/04/04/25/344040425.db2.gz BNNRGINNJFXRMG-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])C[C@]1(CO)CCCO1 146490105 344040749 /nfs/dbraw/zinc/04/07/49/344040749.db2.gz NYDTWPUAYRATJD-ZETCQYMHSA-N -1 0 160.169 0.003 10 0 ACAERM O=C([O-])c1cc(-n2ccnn2)ccn1 146380164 344040790 /nfs/dbraw/zinc/04/07/90/344040790.db2.gz QIIDTAQWDLLJFG-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])C[C@@]1(CO)CCCO1 146490305 344040801 /nfs/dbraw/zinc/04/08/01/344040801.db2.gz NYDTWPUAYRATJD-SSDOTTSWSA-N -1 0 160.169 0.003 10 0 ACAERM [O-]c1coc2nnccc12 146551495 344041292 /nfs/dbraw/zinc/04/12/92/344041292.db2.gz CSOGZOBQYLOJDW-UHFFFAOYSA-N -1 0 136.110 0.052 10 0 ACAERM COC(=O)CCCC[C@@H](O)C(=O)[O-] 147586913 344044083 /nfs/dbraw/zinc/04/40/83/344044083.db2.gz QGSGJCNWXMPJBD-ZCFIWIBFSA-N -1 0 190.195 0.165 10 0 ACAERM COC(=O)CCCC[C@H](O)C(=O)[O-] 147587116 344044509 /nfs/dbraw/zinc/04/45/09/344044509.db2.gz QGSGJCNWXMPJBD-LURJTMIESA-N -1 0 190.195 0.165 10 0 ACAERM O=C([O-])CCCCCc1cn[nH]n1 147750276 344044792 /nfs/dbraw/zinc/04/47/92/344044792.db2.gz BBNIGERCKNXLPX-UHFFFAOYSA-N -1 0 183.211 0.992 10 0 ACAERM O=C([O-])[C@H]1CNc2ncccc21 147919938 344045763 /nfs/dbraw/zinc/04/57/63/344045763.db2.gz CFNQUNJKTWSPAB-LURJTMIESA-N -1 0 164.164 0.675 10 0 ACAERM O=C([O-])[C@@H]1CNc2ncccc21 147919721 344046054 /nfs/dbraw/zinc/04/60/54/344046054.db2.gz CFNQUNJKTWSPAB-ZCFIWIBFSA-N -1 0 164.164 0.675 10 0 ACAERM CC(C)[C@@H]1CCN(C(=O)C(=O)[O-])C1 148013631 344046587 /nfs/dbraw/zinc/04/65/87/344046587.db2.gz IOHDJLPTSTZWFB-SSDOTTSWSA-N -1 0 185.223 0.576 10 0 ACAERM CC(C)[C@H]1CCN(C(=O)C(=O)[O-])C1 148013824 344046494 /nfs/dbraw/zinc/04/64/94/344046494.db2.gz IOHDJLPTSTZWFB-ZETCQYMHSA-N -1 0 185.223 0.576 10 0 ACAERM CN(C)Nc1ccnc(C(=O)[O-])c1 148077219 344047200 /nfs/dbraw/zinc/04/72/00/344047200.db2.gz GBJNMRATFKGZAO-UHFFFAOYSA-N -1 0 181.195 0.668 10 0 ACAERM CN(C)Nc1ccc(C(=O)[O-])o1 148081620 344047210 /nfs/dbraw/zinc/04/72/10/344047210.db2.gz GJRCDTSVTNJZCN-UHFFFAOYSA-N -1 0 170.168 0.866 10 0 ACAERM COc1ccc(C(=O)[O-])c(CCO)c1 148100950 344047834 /nfs/dbraw/zinc/04/78/34/344047834.db2.gz FBRJKTJCHDJUEF-UHFFFAOYSA-N -1 0 196.202 0.928 10 0 ACAERM CN(C)Nc1ccc(C(=O)[O-])nn1 148080127 344047539 /nfs/dbraw/zinc/04/75/39/344047539.db2.gz GDXWJWPXMOPEPQ-UHFFFAOYSA-N -1 0 182.183 0.063 10 0 ACAERM CCc1cncnc1C(=O)[O-] 148206421 344050898 /nfs/dbraw/zinc/05/08/98/344050898.db2.gz ISDRKXCCKQQCAJ-UHFFFAOYSA-N -1 0 152.153 0.737 10 0 ACAERM CNc1ncc(Cl)nc1C(=O)[O-] 148232757 344051369 /nfs/dbraw/zinc/05/13/69/344051369.db2.gz DQWOCFYCNPUBPL-UHFFFAOYSA-N -1 0 187.586 0.870 10 0 ACAERM CCc1c(OC)noc1CC(=O)[O-] 148246645 344051956 /nfs/dbraw/zinc/05/19/56/344051956.db2.gz ISBQSMWDQXVJHY-UHFFFAOYSA-N -1 0 185.179 0.873 10 0 ACAERM Cc1c(C(=O)[O-])nc(N(C)C)[nH]c1=O 148249140 344052244 /nfs/dbraw/zinc/05/22/44/344052244.db2.gz GICRGJUHGKHRCM-UHFFFAOYSA-N -1 0 197.194 0.255 10 0 ACAERM C[C@H]1COCCN1C(=O)[O-] 149197462 344062882 /nfs/dbraw/zinc/06/28/82/344062882.db2.gz DYUHFHCGTJMGQI-YFKPBYRVSA-N -1 0 145.158 0.385 10 0 ACAERM Cc1c(N)ccc(O)c1C(=O)[O-] 148372939 344053885 /nfs/dbraw/zinc/05/38/85/344053885.db2.gz DUJQUUGQZKIRAP-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM CC(C)(C)[C@H]1OC(=O)[N-]C1=O 148381586 344054279 /nfs/dbraw/zinc/05/42/79/344054279.db2.gz GIROVXBOTQLIKN-BYPYZUCNSA-N -1 0 157.169 0.668 10 0 ACAERM CN1CCN(N=c2nc[n-]s2)CC1 148439130 344054620 /nfs/dbraw/zinc/05/46/20/344054620.db2.gz VESRMUVUZULDCW-UHFFFAOYSA-N -1 0 199.283 0.112 10 0 ACAERM CN1CCN(N=c2[n-]ncs2)CC1 148454664 344054935 /nfs/dbraw/zinc/05/49/35/344054935.db2.gz NTJKFSNZAXTYRK-UHFFFAOYSA-N -1 0 199.283 0.112 10 0 ACAERM CCn1cc(C)c(C(=O)[O-])n1 148487538 344055087 /nfs/dbraw/zinc/05/50/87/344055087.db2.gz GVZXQWLAPKBUMS-UHFFFAOYSA-N -1 0 154.169 0.910 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCO[C@@H]1C 148538284 344055119 /nfs/dbraw/zinc/05/51/19/344055119.db2.gz MAKQNRUVOQXQMR-VDTYLAMSSA-N -1 0 160.169 0.265 10 0 ACAERM c1n[n-]c(=NN2CCOCC2)s1 148504211 344055241 /nfs/dbraw/zinc/05/52/41/344055241.db2.gz XMOWEHQCCUSKAG-UHFFFAOYSA-N -1 0 186.240 0.197 10 0 ACAERM CO[C@]1(C(=O)[O-])CCO[C@H]1C 148538897 344055230 /nfs/dbraw/zinc/05/52/30/344055230.db2.gz MAKQNRUVOQXQMR-CAHLUQPWSA-N -1 0 160.169 0.265 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCO[C@H]1C 148538477 344055264 /nfs/dbraw/zinc/05/52/64/344055264.db2.gz MAKQNRUVOQXQMR-FSPLSTOPSA-N -1 0 160.169 0.265 10 0 ACAERM O=C([O-])N1CCC[C@H]1c1nc[nH]n1 148502615 344055445 /nfs/dbraw/zinc/05/54/45/344055445.db2.gz AEIQYRIRFYSFFT-YFKPBYRVSA-N -1 0 182.183 0.620 10 0 ACAERM CO[C@]1(C(=O)[O-])CCO[C@@H]1C 148538692 344055453 /nfs/dbraw/zinc/05/54/53/344055453.db2.gz MAKQNRUVOQXQMR-IYSWYEEDSA-N -1 0 160.169 0.265 10 0 ACAERM CCO[C@@]1(C(=O)[O-])CCO[C@@H]1C 148544601 344055808 /nfs/dbraw/zinc/05/58/08/344055808.db2.gz IWYUUWPXSFQWOX-SVRRBLITSA-N -1 0 174.196 0.655 10 0 ACAERM CCO[C@]1(C(=O)[O-])CCO[C@H]1C 148544816 344055888 /nfs/dbraw/zinc/05/58/88/344055888.db2.gz IWYUUWPXSFQWOX-POYBYMJQSA-N -1 0 174.196 0.655 10 0 ACAERM CCO[C@]1(C(=O)[O-])CCO[C@@H]1C 148544420 344055906 /nfs/dbraw/zinc/05/59/06/344055906.db2.gz IWYUUWPXSFQWOX-HTRCEHHLSA-N -1 0 174.196 0.655 10 0 ACAERM CCO[C@@]1(C(=O)[O-])CCO[C@H]1C 148545015 344056009 /nfs/dbraw/zinc/05/60/09/344056009.db2.gz IWYUUWPXSFQWOX-XPUUQOCRSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])Cn1cnc(C(F)(F)F)c1 148544865 344056058 /nfs/dbraw/zinc/05/60/58/344056058.db2.gz PIROHCZOUWEDNX-UHFFFAOYSA-N -1 0 194.112 0.987 10 0 ACAERM C[C@@H](Nc1ccc(=O)[nH]c1)C(=O)[O-] 148627298 344057212 /nfs/dbraw/zinc/05/72/12/344057212.db2.gz HZKNKUONFGPCKQ-RXMQYKEDSA-N -1 0 182.179 0.672 10 0 ACAERM C[C@H](Nc1ccc(=O)[nH]c1)C(=O)[O-] 148627511 344057245 /nfs/dbraw/zinc/05/72/45/344057245.db2.gz HZKNKUONFGPCKQ-YFKPBYRVSA-N -1 0 182.179 0.672 10 0 ACAERM CCCO/N=C(\C#N)C(=O)[O-] 148725726 344057950 /nfs/dbraw/zinc/05/79/50/344057950.db2.gz FUBAQXFEFBECAC-VMPITWQZSA-N -1 0 156.141 0.377 10 0 ACAERM CNc1ncc(CC(=O)[O-])s1 148854175 344059577 /nfs/dbraw/zinc/05/95/77/344059577.db2.gz SAPSLXMYKPYITB-UHFFFAOYSA-N -1 0 172.209 0.812 10 0 ACAERM S=c1[n-]nnn1N1CCCCC1 148847401 344059949 /nfs/dbraw/zinc/05/99/49/344059949.db2.gz HXTNPIIYGLTGNZ-UHFFFAOYSA-N -1 0 185.256 0.084 10 0 ACAERM CCCCO/N=C(\C#N)C(=O)[O-] 148903214 344060580 /nfs/dbraw/zinc/06/05/80/344060580.db2.gz YUJMNODTMCHAPK-RMKNXTFCSA-N -1 0 170.168 0.767 10 0 ACAERM O=Cc1ccc2oc(=O)nc-2[n-]1 149132595 344062342 /nfs/dbraw/zinc/06/23/42/344062342.db2.gz OYTUUFSDBCQRGY-UHFFFAOYSA-N -1 0 164.120 0.329 10 0 ACAERM O=C([O-])C(=O)C[C@@H]1CCCO1 149128803 344062355 /nfs/dbraw/zinc/06/23/55/344062355.db2.gz CXORNSUKNCQOAA-YFKPBYRVSA-N -1 0 158.153 0.209 10 0 ACAERM O=C([O-])C(=O)C[C@H]1CCCO1 149128570 344062359 /nfs/dbraw/zinc/06/23/59/344062359.db2.gz CXORNSUKNCQOAA-RXMQYKEDSA-N -1 0 158.153 0.209 10 0 ACAERM CNc1ncc(F)cc1C(=O)[O-] 149183144 344062862 /nfs/dbraw/zinc/06/28/62/344062862.db2.gz SMQLFNUAUCGMBX-UHFFFAOYSA-N -1 0 170.143 0.961 10 0 ACAERM O=C([O-])[C@@H](F)C[C@H]1CCCO1 149195285 344062881 /nfs/dbraw/zinc/06/28/81/344062881.db2.gz HYKIYTAKPYRQIM-RITPCOANSA-N -1 0 162.160 0.978 10 0 ACAERM O=C([O-])[C@H](F)C[C@H]1CCCO1 149195512 344062897 /nfs/dbraw/zinc/06/28/97/344062897.db2.gz HYKIYTAKPYRQIM-PHDIDXHHSA-N -1 0 162.160 0.978 10 0 ACAERM C[C@H]1CC[C@@]1(O)C(=O)[O-] 149255329 344063316 /nfs/dbraw/zinc/06/33/16/344063316.db2.gz AVGCSJUXYSRPCK-NJGYIYPDSA-N -1 0 130.143 0.232 10 0 ACAERM Nc1cnn(CCCC(=O)[O-])c1 149237101 344063638 /nfs/dbraw/zinc/06/36/38/344063638.db2.gz ORGZCAYRGYGGOR-UHFFFAOYSA-N -1 0 169.184 0.330 10 0 ACAERM C[C@@H]1CC[C@@]1(O)C(=O)[O-] 149255126 344063742 /nfs/dbraw/zinc/06/37/42/344063742.db2.gz AVGCSJUXYSRPCK-XINAWCOVSA-N -1 0 130.143 0.232 10 0 ACAERM C[C@@H]1CC[C@]1(O)C(=O)[O-] 149254704 344063753 /nfs/dbraw/zinc/06/37/53/344063753.db2.gz AVGCSJUXYSRPCK-INEUFUBQSA-N -1 0 130.143 0.232 10 0 ACAERM C[C@H]1CC[C@]1(O)C(=O)[O-] 149254916 344063780 /nfs/dbraw/zinc/06/37/80/344063780.db2.gz AVGCSJUXYSRPCK-UJURSFKZSA-N -1 0 130.143 0.232 10 0 ACAERM CC(C)CCn1c([O-])cc(=O)[nH]c1=O 149295667 344064187 /nfs/dbraw/zinc/06/41/87/344064187.db2.gz FHBSFEQDWICCGX-UHFFFAOYSA-N -1 0 198.222 0.501 10 0 ACAERM CC(C)[C@H](C)[C@H]1NC(=O)NC1=O 149378389 344064440 /nfs/dbraw/zinc/06/44/40/344064440.db2.gz UQIPNBLCQLXFLX-NTSWFWBYSA-N -1 0 170.212 0.487 10 0 ACAERM O=C([O-])[C@@H](O)c1cc(O)cc(O)c1 149352499 344064472 /nfs/dbraw/zinc/06/44/72/344064472.db2.gz ACBSELYNRWEGMU-ZETCQYMHSA-N -1 0 184.147 0.216 10 0 ACAERM CC(C)[C@@H](C)[C@@H]1NC(=O)NC1=O 149378600 344064632 /nfs/dbraw/zinc/06/46/32/344064632.db2.gz UQIPNBLCQLXFLX-RITPCOANSA-N -1 0 170.212 0.487 10 0 ACAERM CC(C)[C@@H](C)[C@H]1NC(=O)NC1=O 149378186 344064766 /nfs/dbraw/zinc/06/47/66/344064766.db2.gz UQIPNBLCQLXFLX-PHDIDXHHSA-N -1 0 170.212 0.487 10 0 ACAERM CC(C)[C@H](C)[C@@H]1NC(=O)NC1=O 149378820 344064910 /nfs/dbraw/zinc/06/49/10/344064910.db2.gz UQIPNBLCQLXFLX-WDSKDSINSA-N -1 0 170.212 0.487 10 0 ACAERM COc1cc(C(=O)[O-])c(OC)cc1N 149443628 344065835 /nfs/dbraw/zinc/06/58/35/344065835.db2.gz MXDBUTKLHPRNRT-UHFFFAOYSA-N -1 0 197.190 0.984 10 0 ACAERM CN(C)C(=O)c1n[n-]c(=S)s1 149437854 344065846 /nfs/dbraw/zinc/06/58/46/344065846.db2.gz MARGEGGGYQSBPE-UHFFFAOYSA-N -1 0 189.265 0.902 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@@H]1[C@H]1CCCO1 149515210 344067062 /nfs/dbraw/zinc/06/70/62/344067062.db2.gz UFTNKXOJMKCBPX-PRJMDXOYSA-N -1 0 186.207 0.655 10 0 ACAERM C=C[C@@H](C(=O)[O-])n1ccnc1 149539891 344067568 /nfs/dbraw/zinc/06/75/68/344067568.db2.gz CIRDJFWDCNKGDC-LURJTMIESA-N -1 0 152.153 0.695 10 0 ACAERM C[C@H](O)[C@@]1(C(=O)[O-])CCC(=O)C1 149667261 344069444 /nfs/dbraw/zinc/06/94/44/344069444.db2.gz FDSHMBRFAUXIEB-YLWLKBPMSA-N -1 0 172.180 0.191 10 0 ACAERM C[C@H]1CC[C@H](CC(=O)C(=O)[O-])O1 149675009 344069481 /nfs/dbraw/zinc/06/94/81/344069481.db2.gz YSULGSKLRWRLNR-NTSWFWBYSA-N -1 0 172.180 0.598 10 0 ACAERM C[C@@H]1CC[C@@H](CC(=O)C(=O)[O-])O1 149675195 344069483 /nfs/dbraw/zinc/06/94/83/344069483.db2.gz YSULGSKLRWRLNR-RITPCOANSA-N -1 0 172.180 0.598 10 0 ACAERM C[C@@H]1CC[C@H](CC(=O)C(=O)[O-])O1 149674799 344069485 /nfs/dbraw/zinc/06/94/85/344069485.db2.gz YSULGSKLRWRLNR-PHDIDXHHSA-N -1 0 172.180 0.598 10 0 ACAERM C[C@H](O)[C@]1(C(=O)[O-])CCC(=O)C1 149667013 344069498 /nfs/dbraw/zinc/06/94/98/344069498.db2.gz FDSHMBRFAUXIEB-XNCJUZBTSA-N -1 0 172.180 0.191 10 0 ACAERM NNc1cccc(CC(=O)[O-])c1 149705880 344070082 /nfs/dbraw/zinc/07/00/82/344070082.db2.gz HYXPXDQLVAQKNU-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM COC(=O)N[C@H](C(=O)[O-])C(C)(C)F 149811961 344071289 /nfs/dbraw/zinc/07/12/89/344071289.db2.gz BDBMPHLLSQZFDD-SCSAIBSYSA-N -1 0 193.174 0.544 10 0 ACAERM O=C([O-])c1cccn1N1CCOCC1 149794137 344071355 /nfs/dbraw/zinc/07/13/55/344071355.db2.gz WILMVXMGNPYSPI-UHFFFAOYSA-N -1 0 196.206 0.155 10 0 ACAERM CN(C)n1cccc1C(=O)[O-] 149792849 344071553 /nfs/dbraw/zinc/07/15/53/344071553.db2.gz ICVZOAXXQWUQMQ-UHFFFAOYSA-N -1 0 154.169 0.384 10 0 ACAERM CCCn1cc([S@](=O)[O-])cn1 149829020 344072026 /nfs/dbraw/zinc/07/20/26/344072026.db2.gz ICLIFQKFUOAZAV-UHFFFAOYSA-N -1 0 174.225 0.874 10 0 ACAERM C[C@H]1CC[C@@H](c2nc(=O)o[n-]2)O1 149895514 344073148 /nfs/dbraw/zinc/07/31/48/344073148.db2.gz DOENLHMHZNVAKV-WHFBIAKZSA-N -1 0 170.168 0.603 10 0 ACAERM C[C@@H]1CC[C@@H](c2nc(=O)o[n-]2)O1 149895250 344073355 /nfs/dbraw/zinc/07/33/55/344073355.db2.gz DOENLHMHZNVAKV-UHNVWZDZSA-N -1 0 170.168 0.603 10 0 ACAERM CN(C)Nc1ccc(N)cc1C(=O)[O-] 149946530 344073739 /nfs/dbraw/zinc/07/37/39/344073739.db2.gz XLLLFAZKHJHXDP-UHFFFAOYSA-N -1 0 195.222 0.856 10 0 ACAERM CN(C)Nc1cccc(C(=O)[O-])c1N 149948931 344073780 /nfs/dbraw/zinc/07/37/80/344073780.db2.gz SMADAJDBAXVOPX-UHFFFAOYSA-N -1 0 195.222 0.856 10 0 ACAERM CN(C)Nc1ccc(C(=O)[O-])cc1N 149948067 344073820 /nfs/dbraw/zinc/07/38/20/344073820.db2.gz JIINTXHQLUAESZ-UHFFFAOYSA-N -1 0 195.222 0.856 10 0 ACAERM CN(C)Nc1cc(C(=O)[O-])ccc1N 149947138 344073960 /nfs/dbraw/zinc/07/39/60/344073960.db2.gz KBNGFLLKSLNLLM-UHFFFAOYSA-N -1 0 195.222 0.856 10 0 ACAERM Cc1ccc(-c2nc(=O)o[n-]2)cn1 149981103 344074749 /nfs/dbraw/zinc/07/47/49/344074749.db2.gz KHEJNNQSUDBYAP-UHFFFAOYSA-N -1 0 177.163 0.733 10 0 ACAERM N#CNC(=O)c1cc(F)ccc1[O-] 149988495 344074809 /nfs/dbraw/zinc/07/48/09/344074809.db2.gz RDPTXICJDMRGJV-UHFFFAOYSA-N -1 0 180.138 0.742 10 0 ACAERM C=CN(CC(=O)[O-])C(C)=O 149993685 344074868 /nfs/dbraw/zinc/07/48/68/344074868.db2.gz PGOBTQQEJVMRNS-UHFFFAOYSA-N -1 0 143.142 0.063 10 0 ACAERM NC(=O)/C(Cl)=C(/Cl)C(=O)[O-] 150034223 344075528 /nfs/dbraw/zinc/07/55/28/344075528.db2.gz JMRUSQFAEVRAFM-UPHRSURJSA-N -1 0 183.978 0.246 10 0 ACAERM O=C1C=C([O-])C2(CCCC2)O1 150139044 344077073 /nfs/dbraw/zinc/07/70/73/344077073.db2.gz QHIVVXWUYMAZPP-UHFFFAOYSA-N -1 0 154.165 0.815 10 0 ACAERM CC(C)[C@](C)(CO)C(=O)[O-] 150126356 344077196 /nfs/dbraw/zinc/07/71/96/344077196.db2.gz BNPDDTBGTASYJN-ZETCQYMHSA-N -1 0 146.186 0.726 10 0 ACAERM CC(C)[C@@](C)(CO)C(=O)[O-] 150126158 344077301 /nfs/dbraw/zinc/07/73/01/344077301.db2.gz BNPDDTBGTASYJN-SSDOTTSWSA-N -1 0 146.186 0.726 10 0 ACAERM C[C@H]1CC[C@@H](C[NH+]2CC(C(=O)[O-])C2)O1 150159927 344077744 /nfs/dbraw/zinc/07/77/44/344077744.db2.gz DTETYDJEVMKJDJ-CBAPKCEASA-N -1 0 199.250 0.570 10 0 ACAERM C[C@@H]1CC[C@@H](C[NH+]2CC(C(=O)[O-])C2)O1 150159722 344077754 /nfs/dbraw/zinc/07/77/54/344077754.db2.gz DTETYDJEVMKJDJ-APPZFPTMSA-N -1 0 199.250 0.570 10 0 ACAERM C[C@H]1CC[C@H](C[NH+]2CC(C(=O)[O-])C2)O1 150159508 344077802 /nfs/dbraw/zinc/07/78/02/344077802.db2.gz DTETYDJEVMKJDJ-IONNQARKSA-N -1 0 199.250 0.570 10 0 ACAERM C[C@@H]1CC[C@H](C[NH+]2CC(C(=O)[O-])C2)O1 150159309 344077833 /nfs/dbraw/zinc/07/78/33/344077833.db2.gz DTETYDJEVMKJDJ-VXNVDRBHSA-N -1 0 199.250 0.570 10 0 ACAERM Cc1ccc(C(=O)[O-])[n+]([O-])c1 150253764 344078890 /nfs/dbraw/zinc/07/88/90/344078890.db2.gz SJTZUVQHMFBVRX-UHFFFAOYSA-N -1 0 153.137 0.327 10 0 in-vitro ACAERM CN(C)Nc1ccc(C(=O)[O-])nc1 150323426 344079646 /nfs/dbraw/zinc/07/96/46/344079646.db2.gz BFFLHSIQIZEMHE-UHFFFAOYSA-N -1 0 181.195 0.668 10 0 ACAERM CN(C)Nc1cnc(C(=O)[O-])cn1 150324108 344079666 /nfs/dbraw/zinc/07/96/66/344079666.db2.gz CAHIZZUKBUWSIT-UHFFFAOYSA-N -1 0 182.183 0.063 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1ccc(F)cn1 150300155 344079720 /nfs/dbraw/zinc/07/97/20/344079720.db2.gz CHQUAYQUCQVVNJ-QMMMGPOBSA-N -1 0 185.154 0.513 10 0 ACAERM CN(C)Nc1cccnc1C(=O)[O-] 150325232 344079760 /nfs/dbraw/zinc/07/97/60/344079760.db2.gz DTLKLDSCCAENIU-UHFFFAOYSA-N -1 0 181.195 0.668 10 0 ACAERM C[C@](O)(C(=O)[O-])c1ccc(F)cn1 150299941 344079765 /nfs/dbraw/zinc/07/97/65/344079765.db2.gz CHQUAYQUCQVVNJ-MRVPVSSYSA-N -1 0 185.154 0.513 10 0 ACAERM CN(C)N=c1[nH]ccnc1C(=O)[O-] 150327693 344079783 /nfs/dbraw/zinc/07/97/83/344079783.db2.gz CMSGMKCAYQMROJ-UHFFFAOYSA-N -1 0 182.183 0.063 10 0 ACAERM CN(C)Nc1cnccc1C(=O)[O-] 150325869 344079854 /nfs/dbraw/zinc/07/98/54/344079854.db2.gz MKLVFJDEHASTTK-UHFFFAOYSA-N -1 0 181.195 0.668 10 0 ACAERM CN(C)N=c1[nH]nccc1C(=O)[O-] 150329260 344080377 /nfs/dbraw/zinc/08/03/77/344080377.db2.gz IGVNXCDEMQXJIC-UHFFFAOYSA-N -1 0 182.183 0.063 10 0 ACAERM O=C([O-])[C@H]1CSCCO1 156183625 344080982 /nfs/dbraw/zinc/08/09/82/344080982.db2.gz LVFCOUOEFJARRM-SCSAIBSYSA-N -1 0 148.183 0.203 10 0 ACAERM O=C([O-])[C@]1(CCO)CCCS1 156221117 344081931 /nfs/dbraw/zinc/08/19/31/344081931.db2.gz DKCNJDQBTDLUHV-SSDOTTSWSA-N -1 0 176.237 0.719 10 0 ACAERM O=C([O-])[C@@]1(CCO)CCCS1 156221238 344081959 /nfs/dbraw/zinc/08/19/59/344081959.db2.gz DKCNJDQBTDLUHV-ZETCQYMHSA-N -1 0 176.237 0.719 10 0 ACAERM CC(C)OCc1n[n-]c(=O)o1 156791458 344095672 /nfs/dbraw/zinc/09/56/72/344095672.db2.gz IVGVVXBKQOCNKP-UHFFFAOYSA-N -1 0 158.157 0.288 10 0 ACAERM CCCNC(=O)[N-]C#N 156835112 344095722 /nfs/dbraw/zinc/09/57/22/344095722.db2.gz RZHUCICDCSXIQN-UHFFFAOYSA-N -1 0 127.147 0.177 10 0 ACAERM O=C([O-])c1nnc(C(F)F)o1 156817777 344095729 /nfs/dbraw/zinc/09/57/29/344095729.db2.gz VSGAKXBSCDBWHQ-UHFFFAOYSA-N -1 0 164.067 0.705 10 0 ACAERM CCCCNC(=O)[N-]C#N 156834968 344095739 /nfs/dbraw/zinc/09/57/39/344095739.db2.gz BFDMKSJIUBCDJV-UHFFFAOYSA-N -1 0 141.174 0.567 10 0 ACAERM CC(C)(C)OCc1n[n-]c(=O)o1 156791298 344096052 /nfs/dbraw/zinc/09/60/52/344096052.db2.gz UTXRLAUWRAKNRT-UHFFFAOYSA-N -1 0 172.184 0.678 10 0 ACAERM CSCc1nnc(C(=O)[O-])o1 156816567 344096057 /nfs/dbraw/zinc/09/60/57/344096057.db2.gz YWRWPWNMDSUHOG-UHFFFAOYSA-N -1 0 174.181 0.631 10 0 ACAERM CC(C)OCC(=O)[N-]C#N 156782767 344096065 /nfs/dbraw/zinc/09/60/65/344096065.db2.gz SQMLRIGIPIRBOK-UHFFFAOYSA-N -1 0 142.158 0.009 10 0 ACAERM CC(C)(C)NC(=O)[N-]C#N 156834794 344096083 /nfs/dbraw/zinc/09/60/83/344096083.db2.gz KHDWTPVFNCUMTO-UHFFFAOYSA-N -1 0 141.174 0.565 10 0 ACAERM CC[C@H](N)c1nc(C(=O)[O-])no1 156918170 344097994 /nfs/dbraw/zinc/09/79/94/344097994.db2.gz ZKUDLILQDBKMQM-VKHMYHEASA-N -1 0 171.156 0.178 10 0 ACAERM C[C@@H]1CCCN(CC(=O)[O-])C1=O 157255597 344101923 /nfs/dbraw/zinc/10/19/23/344101923.db2.gz FXLQUFCETYGLNM-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM O=C([O-])[C@H](O)c1ccncc1F 157353689 344104309 /nfs/dbraw/zinc/10/43/09/344104309.db2.gz YAICDHHJBVEHFD-ZCFIWIBFSA-N -1 0 171.127 0.339 10 0 ACAERM O=C([O-])[C@@H](O)c1ccncc1F 157353535 344104434 /nfs/dbraw/zinc/10/44/34/344104434.db2.gz YAICDHHJBVEHFD-LURJTMIESA-N -1 0 171.127 0.339 10 0 ACAERM O=c1cc(-c2ccc(F)cn2)[n-][nH]1 157400646 344105591 /nfs/dbraw/zinc/10/55/91/344105591.db2.gz ZHUBKLMZTOYONZ-UHFFFAOYSA-N -1 0 179.154 0.445 10 0 ACAERM Cc1ccc(-c2cc(=O)[nH][n-]2)o1 157401263 344105882 /nfs/dbraw/zinc/10/58/82/344105882.db2.gz CPAFNHIAQCNRLJ-UHFFFAOYSA-N -1 0 164.164 0.812 10 0 ACAERM CC1(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 157424890 344106804 /nfs/dbraw/zinc/10/68/04/344106804.db2.gz YQRBVSSLVSMSBX-NTSWFWBYSA-N -1 0 183.207 0.376 10 0 ACAERM Cn1[n-]c(-c2ccccn2)cc1=O 157421790 344106635 /nfs/dbraw/zinc/10/66/35/344106635.db2.gz UGYLMCFSODDIIV-UHFFFAOYSA-N -1 0 175.191 0.648 10 0 ACAERM CC1(NC(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1 157424603 344106683 /nfs/dbraw/zinc/10/66/83/344106683.db2.gz YQRBVSSLVSMSBX-WDSKDSINSA-N -1 0 183.207 0.376 10 0 ACAERM Cn1cc(-c2cc(=O)[nH][n-]2)cn1 157431531 344106949 /nfs/dbraw/zinc/10/69/49/344106949.db2.gz XVCYNYRVPRXLNL-UHFFFAOYSA-N -1 0 164.168 0.516 10 0 ACAERM Cc1nn(C)cc1-c1cc(=O)[nH][n-]1 157431843 344106968 /nfs/dbraw/zinc/10/69/68/344106968.db2.gz IWYHXPOIGQXADT-UHFFFAOYSA-N -1 0 178.195 0.824 10 0 ACAERM CCn1cc(-c2cc(=O)[nH][n-]2)cn1 157433106 344106986 /nfs/dbraw/zinc/10/69/86/344106986.db2.gz ASYQFCNNWOJWFB-UHFFFAOYSA-N -1 0 178.195 0.999 10 0 ACAERM O=c1cc(-c2cnccn2)[n-]o1 157428525 344107020 /nfs/dbraw/zinc/10/70/20/344107020.db2.gz VWXJEGOBXSLXIM-UHFFFAOYSA-N -1 0 163.136 0.837 10 0 ACAERM Cn1[n-]c(-c2cnccn2)cc1=O 157445067 344107371 /nfs/dbraw/zinc/10/73/71/344107371.db2.gz HBFKOEXYUOYNQS-UHFFFAOYSA-N -1 0 176.179 0.583 10 0 ACAERM Cn1[n-]c([C@@H]2CCOC2)cc1=O 157442556 344107416 /nfs/dbraw/zinc/10/74/16/344107416.db2.gz DYVYUNFFFXRDLQ-ZCFIWIBFSA-N -1 0 168.196 0.630 10 0 ACAERM S=c1nc(C[C@H]2CCOC2)[n-]o1 157514658 344107833 /nfs/dbraw/zinc/10/78/33/344107833.db2.gz NWBNNBHNDJDKTQ-RXMQYKEDSA-N -1 0 186.236 0.937 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)N1CCOC1=O 157483048 344107873 /nfs/dbraw/zinc/10/78/73/344107873.db2.gz IPMLMIVSWXUVCT-WDSKDSINSA-N -1 0 187.195 0.548 10 0 ACAERM C[C@@H]([C@@H](C)C(=O)[O-])N1CCOC1=O 157483192 344107875 /nfs/dbraw/zinc/10/78/75/344107875.db2.gz IPMLMIVSWXUVCT-RITPCOANSA-N -1 0 187.195 0.548 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)N1C(=O)CCC1=O 157481530 344107877 /nfs/dbraw/zinc/10/78/77/344107877.db2.gz OXPNEOWEQRFQLL-NTSWFWBYSA-N -1 0 199.206 0.245 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)N1CCOC1=O 157482732 344107894 /nfs/dbraw/zinc/10/78/94/344107894.db2.gz IPMLMIVSWXUVCT-NTSWFWBYSA-N -1 0 187.195 0.548 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)N1CCCC1=O 157481212 344107918 /nfs/dbraw/zinc/10/79/18/344107918.db2.gz YCXHBLRRJMSBMN-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)N1C(=O)CCC1=O 157481686 344107944 /nfs/dbraw/zinc/10/79/44/344107944.db2.gz OXPNEOWEQRFQLL-PHDIDXHHSA-N -1 0 199.206 0.245 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)N1C(=O)CCC1=O 157481828 344107962 /nfs/dbraw/zinc/10/79/62/344107962.db2.gz OXPNEOWEQRFQLL-WDSKDSINSA-N -1 0 199.206 0.245 10 0 ACAERM C[C@@H]([C@@H](C)C(=O)[O-])N1C(=O)CCC1=O 157481973 344107979 /nfs/dbraw/zinc/10/79/79/344107979.db2.gz OXPNEOWEQRFQLL-RITPCOANSA-N -1 0 199.206 0.245 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)N1CCCC1=O 157480923 344107995 /nfs/dbraw/zinc/10/79/95/344107995.db2.gz YCXHBLRRJMSBMN-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM S=c1nc(C[C@@H]2CCOC2)[n-]o1 157514523 344107998 /nfs/dbraw/zinc/10/79/98/344107998.db2.gz NWBNNBHNDJDKTQ-YFKPBYRVSA-N -1 0 186.236 0.937 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)N1CCCC1=O 157481062 344108043 /nfs/dbraw/zinc/10/80/43/344108043.db2.gz YCXHBLRRJMSBMN-RNFRBKRXSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H]([C@@H](C)C(=O)[O-])N1CCCC1=O 157481356 344108086 /nfs/dbraw/zinc/10/80/86/344108086.db2.gz YCXHBLRRJMSBMN-RQJHMYQMSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)N1CCOC1=O 157482884 344108089 /nfs/dbraw/zinc/10/80/89/344108089.db2.gz IPMLMIVSWXUVCT-PHDIDXHHSA-N -1 0 187.195 0.548 10 0 ACAERM Cc1cnc([N-]S(N)(=O)=O)s1 157533765 344108516 /nfs/dbraw/zinc/10/85/16/344108516.db2.gz FVANTHZJOVPJRF-UHFFFAOYSA-N -1 0 193.253 0.067 10 0 ACAERM Cc1csc([N-]S(N)(=O)=O)n1 157529235 344108709 /nfs/dbraw/zinc/10/87/09/344108709.db2.gz CUYPOOQWXFUCGU-UHFFFAOYSA-N -1 0 193.253 0.067 10 0 ACAERM Nc1c(O)cccc1OCC(=O)[O-] 157527934 344108560 /nfs/dbraw/zinc/10/85/60/344108560.db2.gz GHVKOEINDFRGQC-UHFFFAOYSA-N -1 0 183.163 0.438 10 0 ACAERM O=C([O-])CS(=O)(=O)C1CCC1 157568388 344109567 /nfs/dbraw/zinc/10/95/67/344109567.db2.gz KHLIZVSDFFCOOZ-UHFFFAOYSA-N -1 0 178.209 0.038 10 0 ACAERM CCCc1c([O-])n(CC)c(=O)[nH]c1=O 157606062 344110852 /nfs/dbraw/zinc/11/08/52/344110852.db2.gz QLHNDPXFACKMST-ZCFIWIBFSA-N -1 0 198.222 0.501 10 0 ACAERM O=CNc1cccnc1C(=O)[O-] 157637638 344110880 /nfs/dbraw/zinc/11/08/80/344110880.db2.gz ARAGQWVMRGNXRA-UHFFFAOYSA-N -1 0 166.136 0.348 10 0 ACAERM O=C([O-])c1ccncc1NO 157688786 344111705 /nfs/dbraw/zinc/11/17/05/344111705.db2.gz TWTOEWRUHPMHGL-UHFFFAOYSA-N -1 0 154.125 0.581 10 0 ACAERM CC[C@@H](OC)c1nc(=O)o[n-]1 158278748 344123136 /nfs/dbraw/zinc/12/31/36/344123136.db2.gz PVXSBIYKEJOHGC-SCSAIBSYSA-N -1 0 158.157 0.460 10 0 ACAERM CC[C@H](OC)c1nc(=O)o[n-]1 158278595 344123320 /nfs/dbraw/zinc/12/33/20/344123320.db2.gz PVXSBIYKEJOHGC-BYPYZUCNSA-N -1 0 158.157 0.460 10 0 ACAERM COC1(c2noc(=NN)[n-]2)CCC1 158636843 344130208 /nfs/dbraw/zinc/13/02/08/344130208.db2.gz KVHRUGSUOXIEGB-UHFFFAOYSA-N -1 0 184.199 0.381 10 0 ACAERM CN(C)Nc1c(N)cccc1C(=O)[O-] 158748071 344131464 /nfs/dbraw/zinc/13/14/64/344131464.db2.gz DAHXLECAZSAWNE-UHFFFAOYSA-N -1 0 195.222 0.856 10 0 ACAERM CCn1c(=O)[n-]c(Cl)c(F)c1=O 158747223 344131560 /nfs/dbraw/zinc/13/15/60/344131560.db2.gz PPYIZLHZELBNRU-UHFFFAOYSA-N -1 0 192.577 0.349 10 0 ACAERM O=C([O-])c1ccnc2[nH]c(CO)nc12 158794417 344133058 /nfs/dbraw/zinc/13/30/58/344133058.db2.gz RANUVXSTFOHPJF-UHFFFAOYSA-N -1 0 193.162 0.148 10 0 ACAERM Nc1nc2c(C(=O)[O-])ccnc2[nH]1 158794259 344133063 /nfs/dbraw/zinc/13/30/63/344133063.db2.gz SGWYYIYVWMYLHE-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM CC[C@H](OC)c1n[nH]c(=O)[n-]1 158912730 344134614 /nfs/dbraw/zinc/13/46/14/344134614.db2.gz DHUAJHUZEBSPSB-BYPYZUCNSA-N -1 0 157.173 0.196 10 0 ACAERM COC1(c2n[nH]c(=O)[n-]2)CCC1 158910802 344134918 /nfs/dbraw/zinc/13/49/18/344134918.db2.gz BMIBSWXOEPLRPM-UHFFFAOYSA-N -1 0 169.184 0.124 10 0 ACAERM CNc1nnc([C@@H]2C[C@@H]2C(=O)[O-])n1C 159047343 344137384 /nfs/dbraw/zinc/13/73/84/344137384.db2.gz YYNFAMHWTLQGSL-UHNVWZDZSA-N -1 0 196.210 0.045 10 0 ACAERM CNc1nnc([C@H]2C[C@H]2C(=O)[O-])n1C 159047738 344137390 /nfs/dbraw/zinc/13/73/90/344137390.db2.gz YYNFAMHWTLQGSL-CRCLSJGQSA-N -1 0 196.210 0.045 10 0 ACAERM CNc1nnc([C@H]2C[C@@H]2C(=O)[O-])n1C 159047471 344137434 /nfs/dbraw/zinc/13/74/34/344137434.db2.gz YYNFAMHWTLQGSL-WHFBIAKZSA-N -1 0 196.210 0.045 10 0 ACAERM Cc1nnc([C@@H](C)C(=O)[O-])nc1C 159044989 344137469 /nfs/dbraw/zinc/13/74/69/344137469.db2.gz MIIZUZVNTJHGGJ-SCSAIBSYSA-N -1 0 181.195 0.677 10 0 ACAERM Cc1nnc([C@H](C)C(=O)[O-])nc1C 159045069 344137665 /nfs/dbraw/zinc/13/76/65/344137665.db2.gz MIIZUZVNTJHGGJ-BYPYZUCNSA-N -1 0 181.195 0.677 10 0 ACAERM CCc1c([O-])n(C(C)C)c(=O)[nH]c1=O 159071000 344138067 /nfs/dbraw/zinc/13/80/67/344138067.db2.gz XUAPTQOOVRRFPM-UHFFFAOYSA-N -1 0 198.222 0.386 10 0 ACAERM CCCn1c([O-])c(C)c(=O)[nH]c1=O 159066324 344138074 /nfs/dbraw/zinc/13/80/74/344138074.db2.gz JQXVOUXAHLYJHQ-RXMQYKEDSA-N -1 0 184.195 0.111 10 0 ACAERM CCCc1c([O-])n(CC)c(=O)[nH]c1=O 159062837 344138094 /nfs/dbraw/zinc/13/80/94/344138094.db2.gz HXIGYDIZVMQEHW-UHFFFAOYSA-N -1 0 198.222 0.215 10 0 ACAERM CC[C@H](C)n1c([O-])c(C)c(=O)[nH]c1=O 159061532 344138109 /nfs/dbraw/zinc/13/81/09/344138109.db2.gz XSIDGMCUBPICME-NTSWFWBYSA-N -1 0 198.222 0.499 10 0 ACAERM CCn1c([O-])c(C(C)C)c(=O)[nH]c1=O 159062694 344138247 /nfs/dbraw/zinc/13/82/47/344138247.db2.gz QNVWXGCBZFMOQT-UHFFFAOYSA-N -1 0 198.222 0.386 10 0 ACAERM CC[C@H](C)n1c([O-])c(C)c(=O)[nH]c1=O 159061822 344138252 /nfs/dbraw/zinc/13/82/52/344138252.db2.gz XSIDGMCUBPICME-WDSKDSINSA-N -1 0 198.222 0.499 10 0 ACAERM CC[C@@H](C)n1c([O-])c(C)c(=O)[nH]c1=O 159061392 344138262 /nfs/dbraw/zinc/13/82/62/344138262.db2.gz XSIDGMCUBPICME-PHDIDXHHSA-N -1 0 198.222 0.499 10 0 ACAERM CC[C@@H](C)Cn1c([O-])cc(=O)[nH]c1=O 159056599 344138268 /nfs/dbraw/zinc/13/82/68/344138268.db2.gz XFRZBHBZLRRKKG-ZCFIWIBFSA-N -1 0 198.222 0.288 10 0 ACAERM Cc1c([O-])n(CC2CC2)c(=O)[nH]c1=O 159068949 344138323 /nfs/dbraw/zinc/13/83/23/344138323.db2.gz CPCAVGHLSPNREZ-RXMQYKEDSA-N -1 0 196.206 0.111 10 0 ACAERM CCCn1c([O-])c(C)c(=O)[nH]c1=O 159066466 344138330 /nfs/dbraw/zinc/13/83/30/344138330.db2.gz JQXVOUXAHLYJHQ-YFKPBYRVSA-N -1 0 184.195 0.111 10 0 ACAERM CCCCn1c([O-])c(C)c(=O)[nH]c1=O 159072240 344138402 /nfs/dbraw/zinc/13/84/02/344138402.db2.gz HQKPCXJOZSHWCW-UHFFFAOYSA-N -1 0 198.222 0.351 10 0 ACAERM CC[C@@H](C)n1c([O-])c(C)c(=O)[nH]c1=O 159061089 344138420 /nfs/dbraw/zinc/13/84/20/344138420.db2.gz TYJOZLYPBVYDSY-RXMQYKEDSA-N -1 0 198.222 0.522 10 0 ACAERM CC[C@H](C)Cn1c([O-])cc(=O)[nH]c1=O 159056724 344138452 /nfs/dbraw/zinc/13/84/52/344138452.db2.gz XFRZBHBZLRRKKG-LURJTMIESA-N -1 0 198.222 0.288 10 0 ACAERM Cc1c([O-])n([C@@H]2C[C@@H]2C)c(=O)[nH]c1=O 159077346 344138770 /nfs/dbraw/zinc/13/87/70/344138770.db2.gz VPBJOWQNPLSDPE-KVQBGUIXSA-N -1 0 196.206 0.109 10 0 ACAERM Cc1c([O-])n([C@H]2C[C@@H]2C)c(=O)[nH]c1=O 159077070 344138789 /nfs/dbraw/zinc/13/87/89/344138789.db2.gz VPBJOWQNPLSDPE-JKUQZMGJSA-N -1 0 196.206 0.109 10 0 ACAERM Cc1c([O-])n(C2CCC2)c(=O)[nH]c1=O 159078384 344138947 /nfs/dbraw/zinc/13/89/47/344138947.db2.gz OOPPTCXBZMXZKW-RXMQYKEDSA-N -1 0 196.206 0.253 10 0 ACAERM Cc1c([O-])n(C2CCC2)c(=O)[nH]c1=O 159078520 344138978 /nfs/dbraw/zinc/13/89/78/344138978.db2.gz OOPPTCXBZMXZKW-YFKPBYRVSA-N -1 0 196.206 0.253 10 0 ACAERM CC(C)(C)OCC(=O)[N-]C#N 159098165 344139026 /nfs/dbraw/zinc/13/90/26/344139026.db2.gz MKYOMHINOPPUHU-UHFFFAOYSA-N -1 0 156.185 0.399 10 0 ACAERM Cc1c([O-])n([C@H]2C[C@H]2C)c(=O)[nH]c1=O 159076962 344139031 /nfs/dbraw/zinc/13/90/31/344139031.db2.gz VPBJOWQNPLSDPE-PBXRRBTRSA-N -1 0 196.206 0.109 10 0 ACAERM Cc1ncc(CC(=O)[O-])nc1C 159204580 344140016 /nfs/dbraw/zinc/14/00/16/344140016.db2.gz FIVKGFACOCEJFQ-UHFFFAOYSA-N -1 0 166.180 0.721 10 0 ACAERM C[C@@H]1CCO[C@@H]1c1nnc(C(=O)[O-])o1 159301308 344141686 /nfs/dbraw/zinc/14/16/86/344141686.db2.gz YSZKJOMHLXLRBH-UHNVWZDZSA-N -1 0 198.178 0.865 10 0 ACAERM O=C([O-])c1nnc(C[C@H]2CCCO2)o1 159302438 344141727 /nfs/dbraw/zinc/14/17/27/344141727.db2.gz HDBQOORLXLOVLE-RXMQYKEDSA-N -1 0 198.178 0.489 10 0 ACAERM C[C@H]1CCO[C@@H]1c1nnc(C(=O)[O-])o1 159301448 344141785 /nfs/dbraw/zinc/14/17/85/344141785.db2.gz YSZKJOMHLXLRBH-WHFBIAKZSA-N -1 0 198.178 0.865 10 0 ACAERM C[C@H]1CCO[C@H]1c1nnc(C(=O)[O-])o1 159301730 344142017 /nfs/dbraw/zinc/14/20/17/344142017.db2.gz YSZKJOMHLXLRBH-CRCLSJGQSA-N -1 0 198.178 0.865 10 0 ACAERM C[C@@H]1CCO[C@H]1c1nnc(C(=O)[O-])o1 159301584 344142036 /nfs/dbraw/zinc/14/20/36/344142036.db2.gz YSZKJOMHLXLRBH-RFZPGFLSSA-N -1 0 198.178 0.865 10 0 ACAERM O=C([O-])c1nnc(-c2csnn2)o1 159298857 344142072 /nfs/dbraw/zinc/14/20/72/344142072.db2.gz DMXNRGVPFLVPSZ-UHFFFAOYSA-N -1 0 198.163 0.286 10 0 ACAERM O=C([O-])c1nnc(C[C@@H]2CCCO2)o1 159302570 344142084 /nfs/dbraw/zinc/14/20/84/344142084.db2.gz HDBQOORLXLOVLE-YFKPBYRVSA-N -1 0 198.178 0.489 10 0 ACAERM O=C([O-])c1nnc([C@@H]2CCOC2)o1 159299142 344142087 /nfs/dbraw/zinc/14/20/87/344142087.db2.gz OIXUHTXWNMRJOI-SCSAIBSYSA-N -1 0 184.151 0.272 10 0 ACAERM Cc1[nH]ncc1-c1nnc(C(=O)[O-])o1 159297890 344142088 /nfs/dbraw/zinc/14/20/88/344142088.db2.gz OBNIQHHNYVZPOQ-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM O=C([O-])c1nnc(-c2cnns2)o1 159301860 344142090 /nfs/dbraw/zinc/14/20/90/344142090.db2.gz LLUNYUDMNBEJPA-UHFFFAOYSA-N -1 0 198.163 0.286 10 0 ACAERM O=C([O-])c1nnc([C@H]2CCCO2)o1 159305582 344142129 /nfs/dbraw/zinc/14/21/29/344142129.db2.gz OFOCEYQEMPKJMS-SCSAIBSYSA-N -1 0 184.151 0.619 10 0 ACAERM O=C([O-])c1nnc(-c2cn[nH]c2)o1 159306016 344142139 /nfs/dbraw/zinc/14/21/39/344142139.db2.gz DEVHKBDBEMUGQN-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM C[C@H]1C[C@@H]1c1nnc(C(=O)[O-])o1 159305149 344142387 /nfs/dbraw/zinc/14/23/87/344142387.db2.gz ZNKXSENUXWTZBY-IMJSIDKUSA-N -1 0 168.152 0.891 10 0 ACAERM C[C@H]1C[C@H]1c1nnc(C(=O)[O-])o1 159305433 344142449 /nfs/dbraw/zinc/14/24/49/344142449.db2.gz ZNKXSENUXWTZBY-IUYQGCFVSA-N -1 0 168.152 0.891 10 0 ACAERM C[C@@H]1C[C@H]1c1nnc(C(=O)[O-])o1 159305286 344142469 /nfs/dbraw/zinc/14/24/69/344142469.db2.gz ZNKXSENUXWTZBY-QWWZWVQMSA-N -1 0 168.152 0.891 10 0 ACAERM O=C([O-])c1nnc(-c2cc[nH]n2)o1 159306511 344142476 /nfs/dbraw/zinc/14/24/76/344142476.db2.gz GGGNJJPJRWBGIV-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM C[C@@H]1C[C@@H]1c1nnc(C(=O)[O-])o1 159304992 344142542 /nfs/dbraw/zinc/14/25/42/344142542.db2.gz ZNKXSENUXWTZBY-DMTCNVIQSA-N -1 0 168.152 0.891 10 0 ACAERM O=C([O-])c1nnc([C@@H]2CCCO2)o1 159305727 344142626 /nfs/dbraw/zinc/14/26/26/344142626.db2.gz OFOCEYQEMPKJMS-BYPYZUCNSA-N -1 0 184.151 0.619 10 0 ACAERM NC1(c2nc(C(=O)[O-])no2)CCC1 159530982 344147428 /nfs/dbraw/zinc/14/74/28/344147428.db2.gz FWPKPGFOZDVQSD-UHFFFAOYSA-N -1 0 183.167 0.106 10 0 ACAERM Cc1csc(-c2nc(=O)o[n-]2)n1 159605371 344148991 /nfs/dbraw/zinc/14/89/91/344148991.db2.gz XDMIZESVHMKVNB-UHFFFAOYSA-N -1 0 183.192 0.795 10 0 ACAERM O=C([O-])C(=O)Cc1cc(O)cc(F)c1 159633240 344149524 /nfs/dbraw/zinc/14/95/24/344149524.db2.gz MJYIDZLDKVFDEV-UHFFFAOYSA-N -1 0 198.149 0.728 10 0 ACAERM O=C([O-])Cn1c2c(ccc1=O)CCC2 159775721 344152137 /nfs/dbraw/zinc/15/21/37/344152137.db2.gz PYTDFALTUFFCDT-UHFFFAOYSA-N -1 0 193.202 0.422 10 0 ACAERM Cc1ncnc2c1C[C@@H](C(=O)[O-])CC2 159815824 344152617 /nfs/dbraw/zinc/15/26/17/344152617.db2.gz GZQCRLWJVUVNPE-ZETCQYMHSA-N -1 0 192.218 0.975 10 0 ACAERM Cc1ncnc2c1C[C@H](C(=O)[O-])CC2 159815966 344152624 /nfs/dbraw/zinc/15/26/24/344152624.db2.gz GZQCRLWJVUVNPE-SSDOTTSWSA-N -1 0 192.218 0.975 10 0 ACAERM O=C([O-])[C@@H](O)C1=CCCCO1 159911460 344154105 /nfs/dbraw/zinc/15/41/05/344154105.db2.gz BETZLGLHQPLUQW-LURJTMIESA-N -1 0 158.153 0.126 10 0 ACAERM O=C([O-])[C@H](O)C1=CCCCO1 159911598 344154138 /nfs/dbraw/zinc/15/41/38/344154138.db2.gz BETZLGLHQPLUQW-ZCFIWIBFSA-N -1 0 158.153 0.126 10 0 ACAERM O=C([O-])[C@H](O)C1=COCCC1 159977091 344155920 /nfs/dbraw/zinc/15/59/20/344155920.db2.gz LWQIGIXJDASVIZ-ZCFIWIBFSA-N -1 0 158.153 0.126 10 0 ACAERM O=C([O-])[C@@H](O)C1=COCCC1 159976953 344156026 /nfs/dbraw/zinc/15/60/26/344156026.db2.gz LWQIGIXJDASVIZ-LURJTMIESA-N -1 0 158.153 0.126 10 0 ACAERM COCc1nc(C)oc1C(=O)[O-] 160008780 344156708 /nfs/dbraw/zinc/15/67/08/344156708.db2.gz IFGWVUWHZXYEMU-UHFFFAOYSA-N -1 0 171.152 0.828 10 0 ACAERM Cn1nccc1/C=C(/F)C(=O)[O-] 160227471 344160218 /nfs/dbraw/zinc/16/02/18/344160218.db2.gz YONCQMIEQLNPSP-GQCTYLIASA-N -1 0 170.143 0.815 10 0 ACAERM Nc1cccc2[n-]c(=S)[nH]c(=O)c12 160273464 344161624 /nfs/dbraw/zinc/16/16/24/344161624.db2.gz KSJRMUBWYPBGDF-UHFFFAOYSA-N -1 0 193.231 0.794 10 0 ACAERM Nc1ccc2c(=O)[nH]c(=S)[n-]c2c1 160275200 344161704 /nfs/dbraw/zinc/16/17/04/344161704.db2.gz LZTYKHIOQLHWOD-UHFFFAOYSA-N -1 0 193.231 0.794 10 0 ACAERM C=C(C)CNC(=O)[C@H]1C[C@@H]1C(=O)[O-] 160298072 344162111 /nfs/dbraw/zinc/16/21/11/344162111.db2.gz GTSGYRJSCIVOPE-BQBZGAKWSA-N -1 0 183.207 0.399 10 0 ACAERM C=C(C)CNC(=O)[C@H]1C[C@H]1C(=O)[O-] 160298335 344162261 /nfs/dbraw/zinc/16/22/61/344162261.db2.gz GTSGYRJSCIVOPE-NKWVEPMBSA-N -1 0 183.207 0.399 10 0 ACAERM O=C([O-])Cc1nc(-c2ccc[nH]2)no1 160436530 344165963 /nfs/dbraw/zinc/16/59/63/344165963.db2.gz VZGICHZDUSFFQM-UHFFFAOYSA-N -1 0 193.162 0.692 10 0 ACAERM CCO[C@@]1(C(=O)[O-])CCCOC1 160585856 344170800 /nfs/dbraw/zinc/17/08/00/344170800.db2.gz OPVJKCWODJXXPM-QMMMGPOBSA-N -1 0 174.196 0.657 10 0 ACAERM CCO[C@]1(C(=O)[O-])CCCOC1 160585734 344170979 /nfs/dbraw/zinc/17/09/79/344170979.db2.gz OPVJKCWODJXXPM-MRVPVSSYSA-N -1 0 174.196 0.657 10 0 ACAERM CO[C@@]1(C(=O)[O-])CS[C@H](C)C1 160615549 344171735 /nfs/dbraw/zinc/17/17/35/344171735.db2.gz VDZGWWXOIUAGNZ-IYSWYEEDSA-N -1 0 176.237 0.982 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCO[C@H](C)C1 160617689 344171818 /nfs/dbraw/zinc/17/18/18/344171818.db2.gz ZTJJWYZJFMNFMN-SVRRBLITSA-N -1 0 174.196 0.655 10 0 ACAERM CO[C@H](C(=O)[O-])c1cncn1C 160614304 344171854 /nfs/dbraw/zinc/17/18/54/344171854.db2.gz KGXYLFRARGVITG-LURJTMIESA-N -1 0 170.168 0.192 10 0 ACAERM CO[C@]1(C(=O)[O-])CS[C@H](C)C1 160615779 344171874 /nfs/dbraw/zinc/17/18/74/344171874.db2.gz VDZGWWXOIUAGNZ-VDTYLAMSSA-N -1 0 176.237 0.982 10 0 ACAERM CO[C@@H](C(=O)[O-])c1cncn1C 160614429 344171907 /nfs/dbraw/zinc/17/19/07/344171907.db2.gz KGXYLFRARGVITG-ZCFIWIBFSA-N -1 0 170.168 0.192 10 0 ACAERM CO[C@]1(C(=O)[O-])CCO[C@@H](C)C1 160618058 344171957 /nfs/dbraw/zinc/17/19/57/344171957.db2.gz ZTJJWYZJFMNFMN-POYBYMJQSA-N -1 0 174.196 0.655 10 0 ACAERM CO[C@@]1(C(=O)[O-])CS[C@@H](C)C1 160615675 344171975 /nfs/dbraw/zinc/17/19/75/344171975.db2.gz VDZGWWXOIUAGNZ-CAHLUQPWSA-N -1 0 176.237 0.982 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCO[C@@H](C)C1 160617833 344171982 /nfs/dbraw/zinc/17/19/82/344171982.db2.gz ZTJJWYZJFMNFMN-XPUUQOCRSA-N -1 0 174.196 0.655 10 0 ACAERM CO[C@]1(C(=O)[O-])CCO[C@H](C)C1 160617949 344172018 /nfs/dbraw/zinc/17/20/18/344172018.db2.gz ZTJJWYZJFMNFMN-HTRCEHHLSA-N -1 0 174.196 0.655 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@H]1CCCO1 160628493 344172126 /nfs/dbraw/zinc/17/21/26/344172126.db2.gz PXJBJYKDKVKHGD-PHDIDXHHSA-N -1 0 160.169 0.265 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H]1CCCO1 160628211 344172132 /nfs/dbraw/zinc/17/21/32/344172132.db2.gz PXJBJYKDKVKHGD-WDSKDSINSA-N -1 0 160.169 0.265 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@@H]1CCCO1 160628309 344172141 /nfs/dbraw/zinc/17/21/41/344172141.db2.gz PXJBJYKDKVKHGD-NTSWFWBYSA-N -1 0 160.169 0.265 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H]1CCCO1 160628388 344172154 /nfs/dbraw/zinc/17/21/54/344172154.db2.gz PXJBJYKDKVKHGD-RITPCOANSA-N -1 0 160.169 0.265 10 0 ACAERM O=C([O-])c1coc(-n2cccn2)n1 160650278 344172481 /nfs/dbraw/zinc/17/24/81/344172481.db2.gz VBIOYNVWAOJQAO-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM CCNC(=O)[C@@H]1CCC[C@@H]1C(=O)[O-] 160641269 344172495 /nfs/dbraw/zinc/17/24/95/344172495.db2.gz FHZITQXBTONVFB-RQJHMYQMSA-N -1 0 185.223 0.623 10 0 ACAERM Nc1n[nH]c([C@@H]2CCC[C@H]2C(=O)[O-])n1 160650391 344172521 /nfs/dbraw/zinc/17/25/21/344172521.db2.gz PNSAMXFLWKHKIL-RFZPGFLSSA-N -1 0 196.210 0.355 10 0 ACAERM Nc1n[nH]c([C@H]2CCC[C@H]2C(=O)[O-])n1 160650266 344172559 /nfs/dbraw/zinc/17/25/59/344172559.db2.gz PNSAMXFLWKHKIL-CRCLSJGQSA-N -1 0 196.210 0.355 10 0 ACAERM O=C([O-])c1coc(-n2ccnc2)n1 160650942 344172580 /nfs/dbraw/zinc/17/25/80/344172580.db2.gz DFZKFQATTGGVEW-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM CONC(=O)[C@H]1CCC[C@H]1C(=O)[O-] 160643218 344172696 /nfs/dbraw/zinc/17/26/96/344172696.db2.gz RGFRQFFSVBESPL-NTSWFWBYSA-N -1 0 187.195 0.165 10 0 ACAERM CONC(=O)[C@@H]1CCC[C@H]1C(=O)[O-] 160643091 344172725 /nfs/dbraw/zinc/17/27/25/344172725.db2.gz RGFRQFFSVBESPL-PHDIDXHHSA-N -1 0 187.195 0.165 10 0 ACAERM Nc1n[nH]c([C@@H]2CCC[C@@H]2C(=O)[O-])n1 160650613 344172726 /nfs/dbraw/zinc/17/27/26/344172726.db2.gz PNSAMXFLWKHKIL-UHNVWZDZSA-N -1 0 196.210 0.355 10 0 ACAERM CONC(=O)[C@@H]1CCC[C@@H]1C(=O)[O-] 160642884 344172767 /nfs/dbraw/zinc/17/27/67/344172767.db2.gz RGFRQFFSVBESPL-RITPCOANSA-N -1 0 187.195 0.165 10 0 ACAERM Nc1n[nH]c([C@H]2CCC[C@@H]2C(=O)[O-])n1 160650508 344172782 /nfs/dbraw/zinc/17/27/82/344172782.db2.gz PNSAMXFLWKHKIL-WHFBIAKZSA-N -1 0 196.210 0.355 10 0 ACAERM CONC(=O)[C@H]1CCC[C@@H]1C(=O)[O-] 160642999 344172787 /nfs/dbraw/zinc/17/27/87/344172787.db2.gz RGFRQFFSVBESPL-WDSKDSINSA-N -1 0 187.195 0.165 10 0 ACAERM O=C([O-])CO[C@@H]1CCCCC[C@@H]1O 160993173 344182985 /nfs/dbraw/zinc/18/29/85/344182985.db2.gz SFJXUCTUTCZUNT-JGVFFNPUSA-N -1 0 188.223 0.781 10 0 ACAERM O=C([O-])CO[C@@H]1CCCCC[C@H]1O 160993306 344183058 /nfs/dbraw/zinc/18/30/58/344183058.db2.gz SFJXUCTUTCZUNT-HTQZYQBOSA-N -1 0 188.223 0.781 10 0 ACAERM O=C([O-])CO[C@H]1CCCCC[C@@H]1O 160993449 344183071 /nfs/dbraw/zinc/18/30/71/344183071.db2.gz SFJXUCTUTCZUNT-YUMQZZPRSA-N -1 0 188.223 0.781 10 0 ACAERM O=C([N-]C1(CO)CCC1)C(F)(F)F 161096720 344184961 /nfs/dbraw/zinc/18/49/61/344184961.db2.gz IXEHOYGOZOOKIL-UHFFFAOYSA-N -1 0 197.156 0.580 10 0 ACAERM CCOC(=O)c1n[nH]cc1[S-] 161124373 344185842 /nfs/dbraw/zinc/18/58/42/344185842.db2.gz LJEMYFSXWIJEQC-UHFFFAOYSA-N -1 0 172.209 0.875 10 0 ACAERM Cn1cc(O[C@H](F)C(=O)[O-])cn1 161250542 344187717 /nfs/dbraw/zinc/18/77/17/344187717.db2.gz KYIMUFSNERKCBO-YFKPBYRVSA-N -1 0 174.131 0.179 10 0 ACAERM Cn1cc(O[C@@H](F)C(=O)[O-])cn1 161250631 344187851 /nfs/dbraw/zinc/18/78/51/344187851.db2.gz KYIMUFSNERKCBO-RXMQYKEDSA-N -1 0 174.131 0.179 10 0 ACAERM O=C([O-])c1cc[nH]c(=O)c1F 161375942 344190312 /nfs/dbraw/zinc/19/03/12/344190312.db2.gz GYWSLPIPIXJHCK-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM O=C([O-])C(=O)Cc1cncs1 161440564 344191521 /nfs/dbraw/zinc/19/15/21/344191521.db2.gz FJLMNHYJURONIR-UHFFFAOYSA-N -1 0 171.177 0.339 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1nccs1 161476426 344191754 /nfs/dbraw/zinc/19/17/54/344191754.db2.gz WAEUPRWGOPDKPK-SCSAIBSYSA-N -1 0 186.192 0.015 10 0 ACAERM O=C([O-])C[S@](=O)C1CCC1 161485817 344191816 /nfs/dbraw/zinc/19/18/16/344191816.db2.gz HOSHDPPVWDUEOO-SNVBAGLBSA-N -1 0 162.210 0.372 10 0 ACAERM O=CN[C@@H](C(=O)[O-])c1cncs1 161476688 344191827 /nfs/dbraw/zinc/19/18/27/344191827.db2.gz RJPQISVKLBTHPS-RXMQYKEDSA-N -1 0 186.192 0.015 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1nccs1 161476293 344191905 /nfs/dbraw/zinc/19/19/05/344191905.db2.gz WAEUPRWGOPDKPK-BYPYZUCNSA-N -1 0 186.192 0.015 10 0 ACAERM O=c1ccnc(-c2nccs2)[nH]1 161489181 344191929 /nfs/dbraw/zinc/19/19/29/344191929.db2.gz GWYWDDZWULKTEX-UHFFFAOYSA-N -1 0 179.204 0.893 10 0 ACAERM C[C@@H](C(=O)[O-])[S@@](=O)C1CCC1 161486076 344191967 /nfs/dbraw/zinc/19/19/67/344191967.db2.gz WYHWYMCUMGGLMS-DYEAUMGKSA-N -1 0 176.237 0.761 10 0 ACAERM O=CN[C@H](C(=O)[O-])c1cncs1 161476568 344192034 /nfs/dbraw/zinc/19/20/34/344192034.db2.gz RJPQISVKLBTHPS-YFKPBYRVSA-N -1 0 186.192 0.015 10 0 ACAERM C[C@H](C(=O)[O-])[S@](=O)C1CCC1 161486446 344192041 /nfs/dbraw/zinc/19/20/41/344192041.db2.gz WYHWYMCUMGGLMS-BLTYZCFWSA-N -1 0 176.237 0.761 10 0 ACAERM O=C([O-])[C@@H]1CC(c2cncs2)=NO1 161484069 344192045 /nfs/dbraw/zinc/19/20/45/344192045.db2.gz PLMFXYDFEVRUNC-YFKPBYRVSA-N -1 0 198.203 0.721 10 0 ACAERM C[C@H](C(=O)[O-])[S@@](=O)C1CCC1 161486209 344192062 /nfs/dbraw/zinc/19/20/62/344192062.db2.gz WYHWYMCUMGGLMS-GCXOYZPQSA-N -1 0 176.237 0.761 10 0 ACAERM O=C([O-])C[S@@](=O)C1CCC1 161485933 344192075 /nfs/dbraw/zinc/19/20/75/344192075.db2.gz HOSHDPPVWDUEOO-JTQLQIEISA-N -1 0 162.210 0.372 10 0 ACAERM O=C([O-])[C@H]1CC(c2cncs2)=NO1 161484181 344192147 /nfs/dbraw/zinc/19/21/47/344192147.db2.gz PLMFXYDFEVRUNC-RXMQYKEDSA-N -1 0 198.203 0.721 10 0 ACAERM C[C@@H](C(=O)[O-])[S@](=O)C1CCC1 161486329 344192150 /nfs/dbraw/zinc/19/21/50/344192150.db2.gz WYHWYMCUMGGLMS-ULHQUTTKSA-N -1 0 176.237 0.761 10 0 ACAERM O=c1nc(-c2nccs2)[n-]o1 161579419 344194102 /nfs/dbraw/zinc/19/41/02/344194102.db2.gz BVJVLCNXUNGWCZ-UHFFFAOYSA-N -1 0 169.165 0.486 10 0 ACAERM O=C([O-])[C@H](O)c1cncs1 161597366 344194800 /nfs/dbraw/zinc/19/48/00/344194800.db2.gz MALLEBNRJKBGQF-SCSAIBSYSA-N -1 0 159.166 0.261 10 0 ACAERM O=C([O-])[C@@H](O)c1cncs1 161597256 344194832 /nfs/dbraw/zinc/19/48/32/344194832.db2.gz MALLEBNRJKBGQF-BYPYZUCNSA-N -1 0 159.166 0.261 10 0 ACAERM C[C@H]1C[C@H](c2n[n-]c(=O)o2)CO1 161822491 344198591 /nfs/dbraw/zinc/19/85/91/344198591.db2.gz PHWSEFKPXZWVML-WHFBIAKZSA-N -1 0 170.168 0.255 10 0 ACAERM C[C@@H]1C[C@@H](c2n[n-]c(=O)o2)CO1 161822625 344198665 /nfs/dbraw/zinc/19/86/65/344198665.db2.gz PHWSEFKPXZWVML-RFZPGFLSSA-N -1 0 170.168 0.255 10 0 ACAERM Cc1cc(-c2n[n-]c(=O)o2)co1 161822861 344198717 /nfs/dbraw/zinc/19/87/17/344198717.db2.gz JORYRGZKABZTMR-UHFFFAOYSA-N -1 0 166.136 0.931 10 0 ACAERM C[C@H]1C[C@@H](c2n[n-]c(=O)o2)CO1 161822729 344198801 /nfs/dbraw/zinc/19/88/01/344198801.db2.gz PHWSEFKPXZWVML-CRCLSJGQSA-N -1 0 170.168 0.255 10 0 ACAERM [O-]c1cnn(C[C@@H]2CCOC2)c1 161869679 344199614 /nfs/dbraw/zinc/19/96/14/344199614.db2.gz USFWJSVIIKAHHH-ZETCQYMHSA-N -1 0 168.196 0.625 10 0 ACAERM [O-]c1cnn(C[C@H]2CCOC2)c1 161869825 344199663 /nfs/dbraw/zinc/19/96/63/344199663.db2.gz USFWJSVIIKAHHH-SSDOTTSWSA-N -1 0 168.196 0.625 10 0 ACAERM [O-]c1cnn(CCCF)c1 161881757 344199694 /nfs/dbraw/zinc/19/96/94/344199694.db2.gz GUFXHPNYMFXZNZ-UHFFFAOYSA-N -1 0 144.149 0.948 10 0 ACAERM COC[C@H](C)n1cc([O-])cn1 161877573 344199712 /nfs/dbraw/zinc/19/97/12/344199712.db2.gz ZCKMCCWADSLMOV-LURJTMIESA-N -1 0 156.185 0.796 10 0 ACAERM [O-]c1cnn(C[C@@H]2CCCO2)c1 161865147 344199734 /nfs/dbraw/zinc/19/97/34/344199734.db2.gz WFOGXGZLOZJTQG-QMMMGPOBSA-N -1 0 168.196 0.768 10 0 ACAERM CSCCn1cc([O-])cn1 161872357 344199757 /nfs/dbraw/zinc/19/97/57/344199757.db2.gz LSHACXITPDIRGJ-UHFFFAOYSA-N -1 0 158.226 0.952 10 0 ACAERM [O-]c1cnn([C@H]2CCOC2)c1 161867079 344199794 /nfs/dbraw/zinc/19/97/94/344199794.db2.gz BHJBYFQVGOZJFX-LURJTMIESA-N -1 0 154.169 0.550 10 0 ACAERM CO[C@@H](C)Cn1cc([O-])cn1 161871943 344199812 /nfs/dbraw/zinc/19/98/12/344199812.db2.gz PVOSCNFIQXUQME-LURJTMIESA-N -1 0 156.185 0.624 10 0 ACAERM Cn1ccc(Cn2cc([O-])cn2)n1 161886965 344199828 /nfs/dbraw/zinc/19/98/28/344199828.db2.gz VMXGILWXZDUMBW-UHFFFAOYSA-N -1 0 178.195 0.371 10 0 ACAERM [O-]c1cnn([C@@H]2CCOC2)c1 161866927 344199891 /nfs/dbraw/zinc/19/98/91/344199891.db2.gz BHJBYFQVGOZJFX-ZCFIWIBFSA-N -1 0 154.169 0.550 10 0 ACAERM Cn1cc(Cn2cc([O-])cn2)cn1 161869545 344199969 /nfs/dbraw/zinc/19/99/69/344199969.db2.gz ILSMHVVQNKFXJR-UHFFFAOYSA-N -1 0 178.195 0.371 10 0 ACAERM COC[C@@H](C)n1cc([O-])cn1 161877653 344200001 /nfs/dbraw/zinc/20/00/01/344200001.db2.gz ZCKMCCWADSLMOV-ZCFIWIBFSA-N -1 0 156.185 0.796 10 0 ACAERM [O-]c1cnn(CCF)c1 161888499 344200016 /nfs/dbraw/zinc/20/00/16/344200016.db2.gz BKHUVEPYBJSNFY-UHFFFAOYSA-N -1 0 130.122 0.558 10 0 ACAERM CO[C@H](C)Cn1cc([O-])cn1 161872060 344200052 /nfs/dbraw/zinc/20/00/52/344200052.db2.gz PVOSCNFIQXUQME-ZCFIWIBFSA-N -1 0 156.185 0.624 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[N-]C#N)CO1 162174044 344204314 /nfs/dbraw/zinc/20/43/14/344204314.db2.gz ZXEYYXBZJLDQCT-PHDIDXHHSA-N -1 0 154.169 0.009 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[N-]C#N)CO1 162173827 344204333 /nfs/dbraw/zinc/20/43/33/344204333.db2.gz ZXEYYXBZJLDQCT-RITPCOANSA-N -1 0 154.169 0.009 10 0 ACAERM C[C@H]1C[C@H](C(=O)[N-]C#N)CO1 162173910 344204385 /nfs/dbraw/zinc/20/43/85/344204385.db2.gz ZXEYYXBZJLDQCT-WDSKDSINSA-N -1 0 154.169 0.009 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[N-]C#N)CO1 162174167 344204536 /nfs/dbraw/zinc/20/45/36/344204536.db2.gz ZXEYYXBZJLDQCT-NTSWFWBYSA-N -1 0 154.169 0.009 10 0 ACAERM C[C@@H](CO)S[C@@H](F)C(=O)[O-] 162310529 344205659 /nfs/dbraw/zinc/20/56/59/344205659.db2.gz QBFMCHRTSODEJT-IUYQGCFVSA-N -1 0 168.189 0.481 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H](NO)C1 162274106 344205723 /nfs/dbraw/zinc/20/57/23/344205723.db2.gz YGOBEXOKLSJXOZ-RITPCOANSA-N -1 0 159.185 0.609 10 0 ACAERM Cc1ccc([C@@H](NC=O)C(=O)[O-])cn1 162296454 344205744 /nfs/dbraw/zinc/20/57/44/344205744.db2.gz VYDOJUGTSWMHJE-MRVPVSSYSA-N -1 0 194.190 0.262 10 0 ACAERM Cc1ccc([C@H](NC=O)C(=O)[O-])cn1 162296325 344205788 /nfs/dbraw/zinc/20/57/88/344205788.db2.gz VYDOJUGTSWMHJE-QMMMGPOBSA-N -1 0 194.190 0.262 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H](NO)C1 162273970 344205810 /nfs/dbraw/zinc/20/58/10/344205810.db2.gz YGOBEXOKLSJXOZ-WDSKDSINSA-N -1 0 159.185 0.609 10 0 ACAERM C[C@@H](CO)S[C@H](F)C(=O)[O-] 162310345 344205855 /nfs/dbraw/zinc/20/58/55/344205855.db2.gz QBFMCHRTSODEJT-IMJSIDKUSA-N -1 0 168.189 0.481 10 0 ACAERM C[C@H](CO)S[C@H](F)C(=O)[O-] 162310435 344205906 /nfs/dbraw/zinc/20/59/06/344205906.db2.gz QBFMCHRTSODEJT-DMTCNVIQSA-N -1 0 168.189 0.481 10 0 ACAERM C[C@H](CO)S[C@@H](F)C(=O)[O-] 162310632 344205915 /nfs/dbraw/zinc/20/59/15/344205915.db2.gz QBFMCHRTSODEJT-QWWZWVQMSA-N -1 0 168.189 0.481 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H](NO)C1 162273850 344205939 /nfs/dbraw/zinc/20/59/39/344205939.db2.gz YGOBEXOKLSJXOZ-PHDIDXHHSA-N -1 0 159.185 0.609 10 0 ACAERM O=C([O-])[C@H]1CCC[C@@H](NO)C1 162273703 344205984 /nfs/dbraw/zinc/20/59/84/344205984.db2.gz YGOBEXOKLSJXOZ-NTSWFWBYSA-N -1 0 159.185 0.609 10 0 ACAERM Cc1ccncc1-c1nc(=O)o[n-]1 162434668 344208527 /nfs/dbraw/zinc/20/85/27/344208527.db2.gz UYOARMXUCUKLNJ-UHFFFAOYSA-N -1 0 177.163 0.733 10 0 ACAERM O=C([O-])c1ccncc1-n1cncn1 162499746 344209166 /nfs/dbraw/zinc/20/91/66/344209166.db2.gz HOTYAWXUQQGSGD-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])c1ccncc1NCCO 162476470 344209172 /nfs/dbraw/zinc/20/91/72/344209172.db2.gz DBWRSUNWYVIQAU-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Nc1cccc(CO)c1C(=O)[O-] 162482753 344209186 /nfs/dbraw/zinc/20/91/86/344209186.db2.gz TVYLLUIYTUXBRL-UHFFFAOYSA-N -1 0 167.164 0.459 10 0 ACAERM CCN(C)c1ncc(C(=O)[O-])cc1N 162509578 344209454 /nfs/dbraw/zinc/20/94/54/344209454.db2.gz FHEVCTIJAIRNSA-UHFFFAOYSA-N -1 0 195.222 0.818 10 0 ACAERM C[C@]1(C(=O)[N-]C#N)CCCS1 162604299 344210933 /nfs/dbraw/zinc/21/09/33/344210933.db2.gz CZAZQNROULVNCA-SSDOTTSWSA-N -1 0 170.237 0.869 10 0 ACAERM C[C@@]1(C(=O)[N-]C#N)CCCS1 162604417 344210949 /nfs/dbraw/zinc/21/09/49/344210949.db2.gz CZAZQNROULVNCA-ZETCQYMHSA-N -1 0 170.237 0.869 10 0 ACAERM CCOc1ncc(C(=O)[O-])cc1N 162659673 344211826 /nfs/dbraw/zinc/21/18/26/344211826.db2.gz FFXJVECKGAXZGO-UHFFFAOYSA-N -1 0 182.179 0.761 10 0 ACAERM CC(C)[C@]1(C)CC(=O)N[C@H]1C(=O)[O-] 163010329 344217564 /nfs/dbraw/zinc/21/75/64/344217564.db2.gz LTSGAPUKYOCMSK-CBAPKCEASA-N -1 0 185.223 0.622 10 0 ACAERM CC1([C@@]2(C)CC(=O)N[C@@H]2C(=O)[O-])CC1 163005793 344217580 /nfs/dbraw/zinc/21/75/80/344217580.db2.gz KKMZVNOSHKYBEN-XCBNKYQSSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@@H](C2CCC2)[C@H](C(=O)[O-])N1 162990449 344217588 /nfs/dbraw/zinc/21/75/88/344217588.db2.gz SHBXFKTZJVZBPY-POYBYMJQSA-N -1 0 183.207 0.376 10 0 ACAERM Cc1cnccc1OCC(=O)[O-] 163012417 344217616 /nfs/dbraw/zinc/21/76/16/344217616.db2.gz RFGOSYWCSZSDNR-UHFFFAOYSA-N -1 0 167.164 0.853 10 0 ACAERM N/C(=C/c1ccncc1F)C(=O)[O-] 162996971 344217635 /nfs/dbraw/zinc/21/76/35/344217635.db2.gz DYLZEUJDPBOKFP-XVNBXDOJSA-N -1 0 182.154 0.605 10 0 ACAERM CC(C)[C@@]1(C)CC(=O)N[C@@H]1C(=O)[O-] 163010224 344217642 /nfs/dbraw/zinc/21/76/42/344217642.db2.gz LTSGAPUKYOCMSK-VXNVDRBHSA-N -1 0 185.223 0.622 10 0 ACAERM O=C1C[C@H](C2CCC2)[C@@H](C(=O)[O-])N1 162990334 344217651 /nfs/dbraw/zinc/21/76/51/344217651.db2.gz SHBXFKTZJVZBPY-SVRRBLITSA-N -1 0 183.207 0.376 10 0 ACAERM CC1([C@]2(C)CC(=O)N[C@@H]2C(=O)[O-])CC1 163005682 344217653 /nfs/dbraw/zinc/21/76/53/344217653.db2.gz KKMZVNOSHKYBEN-GMSGAONNSA-N -1 0 197.234 0.766 10 0 ACAERM CC(C)[C@@]1(C)CC(=O)N[C@H]1C(=O)[O-] 163010447 344217655 /nfs/dbraw/zinc/21/76/55/344217655.db2.gz LTSGAPUKYOCMSK-IONNQARKSA-N -1 0 185.223 0.622 10 0 ACAERM Cc1csc(OCC(=O)[O-])n1 163010901 344217661 /nfs/dbraw/zinc/21/76/61/344217661.db2.gz CZKYBVDQNKFUKS-UHFFFAOYSA-N -1 0 173.193 0.915 10 0 ACAERM CC[C@]1(C)CC(=O)N[C@H]1C(=O)[O-] 163005010 344217668 /nfs/dbraw/zinc/21/76/68/344217668.db2.gz STXSLPFYMXPGHC-POYBYMJQSA-N -1 0 171.196 0.376 10 0 ACAERM O=C1C[C@H](C2CCC2)[C@H](C(=O)[O-])N1 162990573 344217723 /nfs/dbraw/zinc/21/77/23/344217723.db2.gz SHBXFKTZJVZBPY-HTRCEHHLSA-N -1 0 183.207 0.376 10 0 ACAERM CC1([C@]2(C)CC(=O)N[C@H]2C(=O)[O-])CC1 163005880 344217726 /nfs/dbraw/zinc/21/77/26/344217726.db2.gz KKMZVNOSHKYBEN-OIBJUYFYSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1C[C@@H](C2CCC2)[C@@H](C(=O)[O-])N1 162990223 344217728 /nfs/dbraw/zinc/21/77/28/344217728.db2.gz SHBXFKTZJVZBPY-XPUUQOCRSA-N -1 0 183.207 0.376 10 0 ACAERM CC1([C@@]2(C)CC(=O)N[C@H]2C(=O)[O-])CC1 163005991 344217754 /nfs/dbraw/zinc/21/77/54/344217754.db2.gz KKMZVNOSHKYBEN-XVKPBYJWSA-N -1 0 197.234 0.766 10 0 ACAERM CCn1nccc1/C=C(/N)C(=O)[O-] 162987021 344217813 /nfs/dbraw/zinc/21/78/13/344217813.db2.gz NECLDCFNXFDIOX-FNORWQNLSA-N -1 0 181.195 0.287 10 0 ACAERM CC[C@@]1(C)CC(=O)N[C@H]1C(=O)[O-] 163005107 344217826 /nfs/dbraw/zinc/21/78/26/344217826.db2.gz STXSLPFYMXPGHC-XPUUQOCRSA-N -1 0 171.196 0.376 10 0 ACAERM CC[C@]1(C)CC(=O)N[C@@H]1C(=O)[O-] 163004815 344217840 /nfs/dbraw/zinc/21/78/40/344217840.db2.gz STXSLPFYMXPGHC-HTRCEHHLSA-N -1 0 171.196 0.376 10 0 ACAERM Cc1cccc(OCC(=O)[O-])n1 163011143 344217843 /nfs/dbraw/zinc/21/78/43/344217843.db2.gz PUUYQIYWKIBGQB-UHFFFAOYSA-N -1 0 167.164 0.853 10 0 ACAERM CC(C)[C@]1(C)CC(=O)N[C@@H]1C(=O)[O-] 163010172 344217848 /nfs/dbraw/zinc/21/78/48/344217848.db2.gz LTSGAPUKYOCMSK-APPZFPTMSA-N -1 0 185.223 0.622 10 0 ACAERM CC[C@@]1(C)CC(=O)N[C@@H]1C(=O)[O-] 163004908 344217870 /nfs/dbraw/zinc/21/78/70/344217870.db2.gz STXSLPFYMXPGHC-SVRRBLITSA-N -1 0 171.196 0.376 10 0 ACAERM Nc1cccc(F)c1OCC(=O)[O-] 163024533 344218024 /nfs/dbraw/zinc/21/80/24/344218024.db2.gz KUVZAHBWCDUJMN-UHFFFAOYSA-N -1 0 185.154 0.871 10 0 ACAERM O=C([O-])COc1ncns1 163024642 344218048 /nfs/dbraw/zinc/21/80/48/344218048.db2.gz CYYWWNABQNHRKC-UHFFFAOYSA-N -1 0 160.154 0.002 10 0 ACAERM C[C@]1(C2CC2)CC(=O)N[C@H]1C(=O)[O-] 163021706 344218055 /nfs/dbraw/zinc/21/80/55/344218055.db2.gz VKPXGJQXGPMHTP-IONNQARKSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@]1(C2CC2)CC(=O)N[C@H]1C(=O)[O-] 163021819 344218098 /nfs/dbraw/zinc/21/80/98/344218098.db2.gz VKPXGJQXGPMHTP-CBAPKCEASA-N -1 0 183.207 0.376 10 0 ACAERM C[C@]1(CC2CC2)CC(=O)N[C@@H]1C(=O)[O-] 163026470 344218101 /nfs/dbraw/zinc/21/81/01/344218101.db2.gz OUIOOXHBWCMJKZ-SCZZXKLOSA-N -1 0 197.234 0.766 10 0 ACAERM O=C([O-])COc1ccn2nccc2n1 163027838 344218171 /nfs/dbraw/zinc/21/81/71/344218171.db2.gz FJPIHFITRZYXOR-UHFFFAOYSA-N -1 0 193.162 0.193 10 0 ACAERM CC(C)(C)[C@H]1CC(=O)N[C@H]1C(=O)[O-] 163013476 344218209 /nfs/dbraw/zinc/21/82/09/344218209.db2.gz DVPWXEVMBHEULT-CAHLUQPWSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)(C)[C@H]1CC(=O)N[C@@H]1C(=O)[O-] 163013300 344218394 /nfs/dbraw/zinc/21/83/94/344218394.db2.gz DVPWXEVMBHEULT-FSPLSTOPSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)(C)[C@@H]1CC(=O)N[C@@H]1C(=O)[O-] 163013216 344218326 /nfs/dbraw/zinc/21/83/26/344218326.db2.gz DVPWXEVMBHEULT-VDTYLAMSSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@]1(C2CC2)CC(=O)N[C@@H]1C(=O)[O-] 163021487 344218421 /nfs/dbraw/zinc/21/84/21/344218421.db2.gz VKPXGJQXGPMHTP-VXNVDRBHSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@]1(CC2CC2)CC(=O)N[C@H]1C(=O)[O-] 163026667 344218362 /nfs/dbraw/zinc/21/83/62/344218362.db2.gz OUIOOXHBWCMJKZ-WPRPVWTQSA-N -1 0 197.234 0.766 10 0 ACAERM CC(C)(C)[C@@H]1CC(=O)N[C@H]1C(=O)[O-] 163013396 344218365 /nfs/dbraw/zinc/21/83/65/344218365.db2.gz DVPWXEVMBHEULT-IYSWYEEDSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@]1(C2CC2)CC(=O)N[C@@H]1C(=O)[O-] 163021597 344218370 /nfs/dbraw/zinc/21/83/70/344218370.db2.gz VKPXGJQXGPMHTP-APPZFPTMSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@]1(CC2CC2)CC(=O)N[C@@H]1C(=O)[O-] 163026552 344218379 /nfs/dbraw/zinc/21/83/79/344218379.db2.gz OUIOOXHBWCMJKZ-PSASIEDQSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@@]1(CC2CC2)CC(=O)N[C@H]1C(=O)[O-] 163026789 344218402 /nfs/dbraw/zinc/21/84/02/344218402.db2.gz OUIOOXHBWCMJKZ-WCBMZHEXSA-N -1 0 197.234 0.766 10 0 ACAERM O=c1[nH]cnc([S-])c1Cl 163055170 344218792 /nfs/dbraw/zinc/21/87/92/344218792.db2.gz PMZXPPYLDBDAJZ-UHFFFAOYSA-N -1 0 162.601 0.712 10 0 ACAERM CCc1n[n-]c(=NN(C)C)nc1CC 163159824 344219628 /nfs/dbraw/zinc/21/96/28/344219628.db2.gz UEDNGYSLEOQLGU-UHFFFAOYSA-N -1 0 195.270 0.885 10 0 ACAERM COc1ccc(-c2nc(=O)o[n-]2)cn1 163206848 344220431 /nfs/dbraw/zinc/22/04/31/344220431.db2.gz XBKPPGLEMJPVDZ-UHFFFAOYSA-N -1 0 193.162 0.434 10 0 ACAERM CNC(=O)[C@@H]1C[C@H](C)C[C@H]1C(=O)[O-] 163494677 344224244 /nfs/dbraw/zinc/22/42/44/344224244.db2.gz QFIJIJLYIJMGBL-RRKCRQDMSA-N -1 0 185.223 0.479 10 0 ACAERM CNc1nc[n-]c(=O)c1Cl 163557990 344225079 /nfs/dbraw/zinc/22/50/79/344225079.db2.gz KKCJEZCOFORUOR-UHFFFAOYSA-N -1 0 159.576 0.465 10 0 ACAERM CCNc1nc[n-]c(=O)c1Cl 163558095 344225247 /nfs/dbraw/zinc/22/52/47/344225247.db2.gz SQSJVKFDYGDITK-UHFFFAOYSA-N -1 0 173.603 0.855 10 0 ACAERM COC[C@H](C)c1nc(=O)o[n-]1 163675274 344226738 /nfs/dbraw/zinc/22/67/38/344226738.db2.gz FNCLABXJFLXNCE-BYPYZUCNSA-N -1 0 158.157 0.113 10 0 ACAERM C[C@H](C(=O)[N-]C#N)C1CC1 163726462 344227644 /nfs/dbraw/zinc/22/76/44/344227644.db2.gz PDAQPJCGICOPIP-YFKPBYRVSA-N -1 0 138.170 0.630 10 0 ACAERM C[C@@H](C(=O)[N-]C#N)C1CC1 163726581 344227710 /nfs/dbraw/zinc/22/77/10/344227710.db2.gz PDAQPJCGICOPIP-RXMQYKEDSA-N -1 0 138.170 0.630 10 0 ACAERM O=C([O-])COc1ncncc1Cl 163716231 344227968 /nfs/dbraw/zinc/22/79/68/344227968.db2.gz RJBWGZZHBGQFJQ-UHFFFAOYSA-N -1 0 188.570 0.593 10 0 ACAERM C[C@@H](O)C(C)(C)[N-]C(=O)C(F)(F)F 163759554 344229138 /nfs/dbraw/zinc/22/91/38/344229138.db2.gz LNDHFDYHPQRBNQ-SCSAIBSYSA-N -1 0 199.172 0.824 10 0 ACAERM C[C@H](O)C(C)(C)[N-]C(=O)C(F)(F)F 163759440 344229238 /nfs/dbraw/zinc/22/92/38/344229238.db2.gz LNDHFDYHPQRBNQ-BYPYZUCNSA-N -1 0 199.172 0.824 10 0 ACAERM CO[C@@H](C(=O)[O-])c1nccs1 163792688 344230212 /nfs/dbraw/zinc/23/02/12/344230212.db2.gz NRWGLTGSDNEAGI-SCSAIBSYSA-N -1 0 173.193 0.915 10 0 ACAERM CO[C@@H](C(=O)[O-])c1cncs1 163792949 344230219 /nfs/dbraw/zinc/23/02/19/344230219.db2.gz RPYWLXZFXGBCLG-RXMQYKEDSA-N -1 0 173.193 0.915 10 0 ACAERM CCc1nc(C)nc(=O)[n-]1 163824472 344230683 /nfs/dbraw/zinc/23/06/83/344230683.db2.gz XRYKXBZALFLRJP-UHFFFAOYSA-N -1 0 139.158 0.036 10 0 ACAERM CO[N-]C(=O)[C@H]1OCC[C@@H]1C 163854517 344231025 /nfs/dbraw/zinc/23/10/25/344231025.db2.gz DCYXWMHCBJLQCU-WDSKDSINSA-N -1 0 159.185 0.089 10 0 ACAERM CO[N-]C(=O)[C@H]1OCC[C@H]1C 163854397 344231109 /nfs/dbraw/zinc/23/11/09/344231109.db2.gz DCYXWMHCBJLQCU-RITPCOANSA-N -1 0 159.185 0.089 10 0 ACAERM CO[N-]C(=O)[C@@H]1OCC[C@H]1C 163854636 344231174 /nfs/dbraw/zinc/23/11/74/344231174.db2.gz DCYXWMHCBJLQCU-PHDIDXHHSA-N -1 0 159.185 0.089 10 0 ACAERM CO[N-]C(=O)[C@@H]1OCC[C@@H]1C 163854753 344231177 /nfs/dbraw/zinc/23/11/77/344231177.db2.gz DCYXWMHCBJLQCU-NTSWFWBYSA-N -1 0 159.185 0.089 10 0 ACAERM CCO[N-]C(=O)[C@H]1OCC[C@H]1C 163852664 344231337 /nfs/dbraw/zinc/23/13/37/344231337.db2.gz RYPVBSLFQWBFRY-RQJHMYQMSA-N -1 0 173.212 0.479 10 0 ACAERM CO[C@@H](C)c1n[n-]c(=O)o1 163951476 344233616 /nfs/dbraw/zinc/23/36/16/344233616.db2.gz MNAIWKYYYXNVNX-VKHMYHEASA-N -1 0 144.130 0.070 10 0 ACAERM CO[C@H](C)c1n[n-]c(=O)o1 163951568 344234007 /nfs/dbraw/zinc/23/40/07/344234007.db2.gz MNAIWKYYYXNVNX-GSVOUGTGSA-N -1 0 144.130 0.070 10 0 ACAERM CNc1nccc(C(=O)[O-])c1F 164111651 344237370 /nfs/dbraw/zinc/23/73/70/344237370.db2.gz OPKFSRJFNJHOFE-UHFFFAOYSA-N -1 0 170.143 0.961 10 0 ACAERM CN(C)c1nccc(C(=O)[O-])c1F 164113654 344237382 /nfs/dbraw/zinc/23/73/82/344237382.db2.gz UFNOJHSGYMTHHP-UHFFFAOYSA-N -1 0 184.170 0.985 10 0 ACAERM NN=c1[nH]ccc(C(=O)[O-])c1F 164123218 344237392 /nfs/dbraw/zinc/23/73/92/344237392.db2.gz MOWVCTKDNXOXKV-UHFFFAOYSA-N -1 0 171.131 0.205 10 0 ACAERM N#CN1CCC[C@@H](CC(=O)[O-])C1 164140099 344237768 /nfs/dbraw/zinc/23/77/68/344237768.db2.gz XFDXHVGPSZQABP-ZETCQYMHSA-N -1 0 168.196 0.654 10 0 ACAERM N#CN1CCC[C@H](CC(=O)[O-])C1 164139995 344237943 /nfs/dbraw/zinc/23/79/43/344237943.db2.gz XFDXHVGPSZQABP-SSDOTTSWSA-N -1 0 168.196 0.654 10 0 ACAERM C[C@@H](OC1CCC(O)CC1)C(=O)[O-] 164193209 344239145 /nfs/dbraw/zinc/23/91/45/344239145.db2.gz WINCZEKWRTZULA-JECWYVHBSA-N -1 0 188.223 0.780 10 0 ACAERM C[C@H](OC1CCC(O)CC1)C(=O)[O-] 164193096 344239402 /nfs/dbraw/zinc/23/94/02/344239402.db2.gz WINCZEKWRTZULA-KKMMWDRVSA-N -1 0 188.223 0.780 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1C(=O)N1CCCCO1 164221690 344239923 /nfs/dbraw/zinc/23/99/23/344239923.db2.gz OHTBFUKWOSDACY-RQJHMYQMSA-N -1 0 199.206 0.261 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)N1CCCCO1 164221815 344239943 /nfs/dbraw/zinc/23/99/43/344239943.db2.gz OHTBFUKWOSDACY-BQBZGAKWSA-N -1 0 199.206 0.261 10 0 ACAERM O=C(c1ccncc1[O-])N1CCCO1 164359668 344242840 /nfs/dbraw/zinc/24/28/40/344242840.db2.gz XXMYYVHRIDVUIP-UHFFFAOYSA-N -1 0 194.190 0.565 10 0 ACAERM CC(C)(C)[C@H]1CC(=O)N(CC(=O)[O-])C1 164378007 344243713 /nfs/dbraw/zinc/24/37/13/344243713.db2.gz YVOBIQGJVSDUCZ-ZETCQYMHSA-N -1 0 199.250 0.966 10 0 ACAERM COCc1[nH]c(=O)sc1C(=O)[O-] 164378128 344243755 /nfs/dbraw/zinc/24/37/55/344243755.db2.gz YLIZMVPCFLTSDG-UHFFFAOYSA-N -1 0 189.192 0.693 10 0 ACAERM CC(C)(C)[C@@H]1CC(=O)N(CC(=O)[O-])C1 164377886 344243846 /nfs/dbraw/zinc/24/38/46/344243846.db2.gz YVOBIQGJVSDUCZ-SSDOTTSWSA-N -1 0 199.250 0.966 10 0 ACAERM O=C([O-])CC(=O)N1CCCCO1 164390057 344244278 /nfs/dbraw/zinc/24/42/78/344244278.db2.gz LWHDOJIJFWRDBY-UHFFFAOYSA-N -1 0 173.168 0.015 10 0 ACAERM CC(C)NC(=O)[N-]C#N 164591006 344247194 /nfs/dbraw/zinc/24/71/94/344247194.db2.gz FOVUMDBOLFKPBY-UHFFFAOYSA-N -1 0 127.147 0.175 10 0 ACAERM CC1CCN(C(=O)[N-]C#N)CC1 164592271 344247184 /nfs/dbraw/zinc/24/71/84/344247184.db2.gz JODGNCXQMHYSEH-UHFFFAOYSA-N -1 0 167.212 0.909 10 0 ACAERM C[C@@H]1CCCN(C(=O)[N-]C#N)C1 164591249 344247284 /nfs/dbraw/zinc/24/72/84/344247284.db2.gz XCDVXRIBAQMDOR-SSDOTTSWSA-N -1 0 167.212 0.909 10 0 ACAERM N#C[N-]C(=O)NC1CCCC1 164590895 344247325 /nfs/dbraw/zinc/24/73/25/344247325.db2.gz AGMLNKDVIDKGSR-UHFFFAOYSA-N -1 0 153.185 0.709 10 0 ACAERM O=C([O-])c1nccc(=S)[nH]1 164670599 344249221 /nfs/dbraw/zinc/24/92/21/344249221.db2.gz MDZYIFZCZFQCHG-UHFFFAOYSA-N -1 0 156.166 0.837 10 0 ACAERM NC(=O)/C=C/c1cncc(O)c1 164696141 344250105 /nfs/dbraw/zinc/25/01/05/344250105.db2.gz OHHUDKPXYUVJKK-OWOJBTEDSA-N -1 0 164.164 0.286 10 0 ACAERM CC(=O)NC1CCN(C(=O)[O-])CC1 164735810 344251035 /nfs/dbraw/zinc/25/10/35/344251035.db2.gz GYYPHRRIXLTBTQ-UHFFFAOYSA-N -1 0 186.211 0.265 10 0 ACAERM CC(=O)N[C@@H](C)[C@@H](C)C(=O)[O-] 164814238 344253053 /nfs/dbraw/zinc/25/30/53/344253053.db2.gz JALDQSDEXXRBID-UHNVWZDZSA-N -1 0 159.185 0.232 10 0 ACAERM CC(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 164814126 344253107 /nfs/dbraw/zinc/25/31/07/344253107.db2.gz JALDQSDEXXRBID-RFZPGFLSSA-N -1 0 159.185 0.232 10 0 ACAERM CNC(=O)N[C@@H](C)[C@@H](C)C(=O)[O-] 164868531 344253773 /nfs/dbraw/zinc/25/37/73/344253773.db2.gz SAFUNWLJYOIMFY-UHNVWZDZSA-N -1 0 174.200 0.025 10 0 ACAERM CNC(=O)N[C@@H](C)[C@H](C)C(=O)[O-] 164868428 344253814 /nfs/dbraw/zinc/25/38/14/344253814.db2.gz SAFUNWLJYOIMFY-WHFBIAKZSA-N -1 0 174.200 0.025 10 0 ACAERM CNC(=O)N[C@H](C)[C@H](C)C(=O)[O-] 164868176 344253870 /nfs/dbraw/zinc/25/38/70/344253870.db2.gz SAFUNWLJYOIMFY-CRCLSJGQSA-N -1 0 174.200 0.025 10 0 ACAERM CNC(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 164868306 344253942 /nfs/dbraw/zinc/25/39/42/344253942.db2.gz SAFUNWLJYOIMFY-RFZPGFLSSA-N -1 0 174.200 0.025 10 0 ACAERM C[C@H](Nc1ccncn1)[C@@H](C)C(=O)[O-] 164899496 344254243 /nfs/dbraw/zinc/25/42/43/344254243.db2.gz NZCJDOIHPLFVGH-RQJHMYQMSA-N -1 0 195.222 0.998 10 0 ACAERM C[C@@H](Nc1ccncn1)[C@@H](C)C(=O)[O-] 164899243 344254333 /nfs/dbraw/zinc/25/43/33/344254333.db2.gz NZCJDOIHPLFVGH-RNFRBKRXSA-N -1 0 195.222 0.998 10 0 ACAERM Cc1ccc(-n2nn[n-]c2=S)cn1 164906287 344254373 /nfs/dbraw/zinc/25/43/73/344254373.db2.gz OSNUMRCCZVPDFG-UHFFFAOYSA-N -1 0 193.235 0.654 10 0 ACAERM CCn1nccc1-c1noc(=O)[n-]1 164929243 344254639 /nfs/dbraw/zinc/25/46/39/344254639.db2.gz FIOQCMPYXQQGPC-UHFFFAOYSA-N -1 0 180.167 0.246 10 0 ACAERM Cc1ccncc1-c1n[nH]c(=O)[n-]1 164919265 344254879 /nfs/dbraw/zinc/25/48/79/344254879.db2.gz UTJIEQYSORZYSQ-UHFFFAOYSA-N -1 0 176.179 0.468 10 0 ACAERM Cc1ccc(NC(=O)C(=O)[O-])cn1 164994869 344256780 /nfs/dbraw/zinc/25/67/80/344256780.db2.gz LUDIXKBSLAVVEC-UHFFFAOYSA-N -1 0 180.163 0.413 10 0 ACAERM CC1=CCN(C(=O)C(=O)[O-])CC1 165036589 344257198 /nfs/dbraw/zinc/25/71/98/344257198.db2.gz JRJCPQWECLTCCU-UHFFFAOYSA-N -1 0 169.180 0.250 10 0 ACAERM CCCN/C=C/C(=O)[O-] 165068946 344258084 /nfs/dbraw/zinc/25/80/84/344258084.db2.gz AHNQMRQARXDIJL-HWKANZROSA-N -1 0 129.159 0.584 10 0 ACAERM O=C([O-])/C=C1\CCOC1 165119116 344258432 /nfs/dbraw/zinc/25/84/32/344258432.db2.gz YCHOYEGBWMESCS-HWKANZROSA-N -1 0 128.127 0.418 10 0 ACAERM CNC(=O)Cn1ccc(C)c1C(=O)[O-] 165313235 344261695 /nfs/dbraw/zinc/26/16/95/344261695.db2.gz KKQBWXDFNABCAJ-UHFFFAOYSA-N -1 0 196.206 0.241 10 0 ACAERM C[C@H]1C[C@H](C(=O)N(C)C)[C@H](C(=O)[O-])C1 165325912 344262275 /nfs/dbraw/zinc/26/22/75/344262275.db2.gz GWFVNEWBRICDBN-BIIVOSGPSA-N -1 0 199.250 0.822 10 0 ACAERM C[C@@H]1C[C@H](C(N)=O)[C@H](C(=O)[O-])C1 165333756 344262277 /nfs/dbraw/zinc/26/22/77/344262277.db2.gz CGWSWVRTHOLYOF-NGJCXOISSA-N -1 0 171.196 0.219 10 0 ACAERM C[C@@H]1C[C@@H](C(N)=O)[C@H](C(=O)[O-])C1 165333984 344262332 /nfs/dbraw/zinc/26/23/32/344262332.db2.gz CGWSWVRTHOLYOF-HSUXUTPPSA-N -1 0 171.196 0.219 10 0 ACAERM Nc1cc(F)cc(-c2n[n-]c(=O)o2)c1 165351230 344262627 /nfs/dbraw/zinc/26/26/27/344262627.db2.gz OXHHPOIPTOROOR-UHFFFAOYSA-N -1 0 195.153 0.751 10 0 ACAERM O=C([O-])c1cccc(OC2COC2)n1 165395092 344262945 /nfs/dbraw/zinc/26/29/45/344262945.db2.gz GVJJPHQBSLCBPQ-UHFFFAOYSA-N -1 0 195.174 0.557 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1ccon1 165396383 344263052 /nfs/dbraw/zinc/26/30/52/344263052.db2.gz UKCQXMHOXGCBEH-ZETCQYMHSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1ccon1 165396524 344263138 /nfs/dbraw/zinc/26/31/38/344263138.db2.gz UKCQXMHOXGCBEH-SSDOTTSWSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])c1coc(OC2COC2)n1 165394136 344263161 /nfs/dbraw/zinc/26/31/61/344263161.db2.gz MQRVXOLJAZOIPO-UHFFFAOYSA-N -1 0 185.135 0.150 10 0 ACAERM O=C([O-])c1ccncc1OC1COC1 165397147 344263173 /nfs/dbraw/zinc/26/31/73/344263173.db2.gz DFBWAGDSEVKOMB-UHFFFAOYSA-N -1 0 195.174 0.557 10 0 ACAERM O=C([O-])N1CCC[C@H](O)CC1 165520078 344265472 /nfs/dbraw/zinc/26/54/72/344265472.db2.gz RKPROWLUZZKHIP-LURJTMIESA-N -1 0 159.185 0.511 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)Nc1ccon1 165530489 344265523 /nfs/dbraw/zinc/26/55/23/344265523.db2.gz RTXCHSUUCYGRGG-BYPYZUCNSA-N -1 0 184.151 0.334 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)Nc1ccon1 165530622 344265626 /nfs/dbraw/zinc/26/56/26/344265626.db2.gz RTXCHSUUCYGRGG-SCSAIBSYSA-N -1 0 184.151 0.334 10 0 ACAERM O=C([O-])N1CCC[C@@H](O)CC1 165520206 344265673 /nfs/dbraw/zinc/26/56/73/344265673.db2.gz RKPROWLUZZKHIP-ZCFIWIBFSA-N -1 0 159.185 0.511 10 0 ACAERM O=C([O-])c1nnc(CC(F)(F)F)o1 165582162 344266591 /nfs/dbraw/zinc/26/65/91/344266591.db2.gz KUAVFDYOFNOBGG-UHFFFAOYSA-N -1 0 196.084 0.873 10 0 ACAERM Cc1oncc1-c1nnc(C(=O)[O-])o1 165584330 344266641 /nfs/dbraw/zinc/26/66/41/344266641.db2.gz VNUVQFWGKPJFMF-UHFFFAOYSA-N -1 0 195.134 0.731 10 0 ACAERM CC[C@H](Nc1cc(=O)[nH]cn1)C(=O)[O-] 165609045 344266808 /nfs/dbraw/zinc/26/68/08/344266808.db2.gz LUPHXUJKRGFECH-YFKPBYRVSA-N -1 0 197.194 0.045 10 0 ACAERM CCc1nc([S-])cc(=O)[nH]1 165601438 344266868 /nfs/dbraw/zinc/26/68/68/344266868.db2.gz PAFKYAADGPDHEW-UHFFFAOYSA-N -1 0 156.210 0.621 10 0 ACAERM CC[C@@H](Nc1cc(=O)[nH]cn1)C(=O)[O-] 165609183 344267002 /nfs/dbraw/zinc/26/70/02/344267002.db2.gz LUPHXUJKRGFECH-RXMQYKEDSA-N -1 0 197.194 0.045 10 0 ACAERM Cc1nc(N[C@H](C)C(=O)[O-])cc(=O)[nH]1 165608103 344267007 /nfs/dbraw/zinc/26/70/07/344267007.db2.gz QMZKEMQWWSBKDX-SCSAIBSYSA-N -1 0 197.194 0.376 10 0 ACAERM Cc1nc(N[C@@H](C)C(=O)[O-])cc(=O)[nH]1 165607979 344267032 /nfs/dbraw/zinc/26/70/32/344267032.db2.gz QMZKEMQWWSBKDX-BYPYZUCNSA-N -1 0 197.194 0.376 10 0 ACAERM O=c1cc([S-])nc(C2CC2)[nH]1 165602052 344267066 /nfs/dbraw/zinc/26/70/66/344267066.db2.gz DXDGEYJZURGGQW-UHFFFAOYSA-N -1 0 168.221 0.936 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)NC1(C)CCC1 165682093 344267520 /nfs/dbraw/zinc/26/75/20/344267520.db2.gz VVWJASGUZLSRNY-LURJTMIESA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)NC1(C)CCC1 165682231 344267535 /nfs/dbraw/zinc/26/75/35/344267535.db2.gz VVWJASGUZLSRNY-ZCFIWIBFSA-N -1 0 185.223 0.766 10 0 ACAERM CCC[C@@H](C)Nc1nc[nH]c(=O)c1N 165708304 344267728 /nfs/dbraw/zinc/26/77/28/344267728.db2.gz DMDBNAOKYOMLFG-ZCFIWIBFSA-N -1 0 196.254 0.953 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)N1CCNC1=O 165702561 344267776 /nfs/dbraw/zinc/26/77/76/344267776.db2.gz LRGDXKFOQPQGCH-PHDIDXHHSA-N -1 0 186.211 0.121 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)N1CCNC1=O 165702443 344267785 /nfs/dbraw/zinc/26/77/85/344267785.db2.gz LRGDXKFOQPQGCH-NTSWFWBYSA-N -1 0 186.211 0.121 10 0 ACAERM O=c1[n-]cnc(NC2CC2)c1Cl 165702098 344267932 /nfs/dbraw/zinc/26/79/32/344267932.db2.gz MVDVHUODYWBJCF-UHFFFAOYSA-N -1 0 185.614 0.998 10 0 ACAERM CCC[C@H](C)Nc1nc[nH]c(=O)c1N 165708378 344267975 /nfs/dbraw/zinc/26/79/75/344267975.db2.gz DMDBNAOKYOMLFG-LURJTMIESA-N -1 0 196.254 0.953 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)N1CCNC1=O 165702687 344267980 /nfs/dbraw/zinc/26/79/80/344267980.db2.gz LRGDXKFOQPQGCH-WDSKDSINSA-N -1 0 186.211 0.121 10 0 ACAERM Cc1nnnn1[C@H](C)[C@H](C)C(=O)[O-] 165807732 344270138 /nfs/dbraw/zinc/27/01/38/344270138.db2.gz HVJRFCWXTBUZEM-CRCLSJGQSA-N -1 0 184.199 0.263 10 0 ACAERM Cc1nnnn1[C@H](C)[C@@H](C)C(=O)[O-] 165807489 344270173 /nfs/dbraw/zinc/27/01/73/344270173.db2.gz HVJRFCWXTBUZEM-RFZPGFLSSA-N -1 0 184.199 0.263 10 0 ACAERM Cc1nnnn1[C@@H](C)[C@@H](C)C(=O)[O-] 165807361 344270247 /nfs/dbraw/zinc/27/02/47/344270247.db2.gz HVJRFCWXTBUZEM-UHNVWZDZSA-N -1 0 184.199 0.263 10 0 ACAERM Cc1nnnn1[C@@H](C)[C@H](C)C(=O)[O-] 165807609 344270361 /nfs/dbraw/zinc/27/03/61/344270361.db2.gz HVJRFCWXTBUZEM-WHFBIAKZSA-N -1 0 184.199 0.263 10 0 ACAERM Cc1nccn1-c1nc(C(=O)[O-])co1 165813846 344270710 /nfs/dbraw/zinc/27/07/10/344270710.db2.gz DQDUWIISTBOJQR-UHFFFAOYSA-N -1 0 193.162 0.867 10 0 ACAERM O=C([O-])c1coc(O[C@@H]2CCOC2)n1 165830575 344270748 /nfs/dbraw/zinc/27/07/48/344270748.db2.gz SEFKVMPEXKPQOX-RXMQYKEDSA-N -1 0 199.162 0.541 10 0 ACAERM O=c1cc(Nn2cccc2)nc[nH]1 165860426 344271460 /nfs/dbraw/zinc/27/14/60/344271460.db2.gz CRLOFHHKEUYUFX-UHFFFAOYSA-N -1 0 176.179 0.447 10 0 ACAERM C[C@](C(N)=O)(C(=O)[O-])[C@@H]1C=CCCC1 165865894 344271515 /nfs/dbraw/zinc/27/15/15/344271515.db2.gz YAVVRPMRLSLXBC-XCBNKYQSSA-N -1 0 197.234 0.919 10 0 ACAERM C[C@@](C(N)=O)(C(=O)[O-])[C@@H]1C=CCCC1 165865767 344271531 /nfs/dbraw/zinc/27/15/31/344271531.db2.gz YAVVRPMRLSLXBC-GMSGAONNSA-N -1 0 197.234 0.919 10 0 ACAERM CNC(=O)[C@](C)(C(=O)[O-])C(C)C 165869339 344271572 /nfs/dbraw/zinc/27/15/72/344271572.db2.gz LQCFDJFCFITJQL-MRVPVSSYSA-N -1 0 173.212 0.479 10 0 ACAERM CN(c1nc(C(=O)[O-])co1)C1CC1 165850291 344271581 /nfs/dbraw/zinc/27/15/81/344271581.db2.gz UNDFHCYLRJDSPW-UHFFFAOYSA-N -1 0 182.179 0.971 10 0 ACAERM C[C@](C(N)=O)(C(=O)[O-])[C@H]1C=CCCC1 165865626 344271661 /nfs/dbraw/zinc/27/16/61/344271661.db2.gz YAVVRPMRLSLXBC-XVKPBYJWSA-N -1 0 197.234 0.919 10 0 ACAERM Cc1sc2nc(=O)[n-]c(=O)n2c1C 165879198 344271928 /nfs/dbraw/zinc/27/19/28/344271928.db2.gz FXBRHITWSWTLFZ-UHFFFAOYSA-N -1 0 197.219 0.061 10 0 ACAERM O=c1nc2ccc(Cl)cn2c(=O)[n-]1 165878810 344272006 /nfs/dbraw/zinc/27/20/06/344272006.db2.gz ZHUIWPCHDFRMGQ-UHFFFAOYSA-N -1 0 197.581 0.036 10 0 ACAERM O=C([O-])c1coc(NC2CC(O)C2)n1 165909269 344272339 /nfs/dbraw/zinc/27/23/39/344272339.db2.gz GDNHGLCKIDHQSL-UHFFFAOYSA-N -1 0 198.178 0.308 10 0 ACAERM C[C@H](NC(=O)N1CC=CCC1)C(=O)[O-] 166203315 344276480 /nfs/dbraw/zinc/27/64/80/344276480.db2.gz FTAFGVAGCKMXAF-ZETCQYMHSA-N -1 0 198.222 0.431 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1cnns1 166260324 344277541 /nfs/dbraw/zinc/27/75/41/344277541.db2.gz ODERTWFXVYDVBS-OWOJBTEDSA-N -1 0 199.191 0.117 10 0 ACAERM Cc1cc(C(=O)[O-])cc(NO)n1 166410087 344281129 /nfs/dbraw/zinc/28/11/29/344281129.db2.gz LWINRCJZENGEOX-UHFFFAOYSA-N -1 0 168.152 0.889 10 0 ACAERM O=c1[n-]cnc(-n2cccn2)c1Cl 166536818 344283825 /nfs/dbraw/zinc/28/38/25/344283825.db2.gz TVOLBXHGDVWTEC-UHFFFAOYSA-N -1 0 196.597 0.609 10 0 ACAERM O=c1[n-]cnc(-n2cncn2)c1Cl 166539156 344283836 /nfs/dbraw/zinc/28/38/36/344283836.db2.gz WUWWBAREBYCWJC-UHFFFAOYSA-N -1 0 197.585 0.004 10 0 ACAERM O=c1[n-]cnc(-n2ccnc2)c1Cl 166537670 344283928 /nfs/dbraw/zinc/28/39/28/344283928.db2.gz TTXGTHMGOOIIMC-UHFFFAOYSA-N -1 0 196.597 0.609 10 0 ACAERM CCN(C)c1nc[n-]c(=O)c1Cl 166549967 344284331 /nfs/dbraw/zinc/28/43/31/344284331.db2.gz VLMFUPAJZJHDGF-UHFFFAOYSA-N -1 0 187.630 0.879 10 0 ACAERM C[C@@H](C(=O)[O-])S(=O)(=O)C1CC1 166568824 344284475 /nfs/dbraw/zinc/28/44/75/344284475.db2.gz GDKFSBNIPMNJPI-BYPYZUCNSA-N -1 0 178.209 0.037 10 0 ACAERM C[C@H](C(=O)[O-])S(=O)(=O)C1CC1 166568944 344284568 /nfs/dbraw/zinc/28/45/68/344284568.db2.gz GDKFSBNIPMNJPI-SCSAIBSYSA-N -1 0 178.209 0.037 10 0 ACAERM CN(C)c1nc[n-]c(=O)c1Cl 166547334 344284628 /nfs/dbraw/zinc/28/46/28/344284628.db2.gz PLLDKTXMSCWQCS-UHFFFAOYSA-N -1 0 173.603 0.489 10 0 ACAERM CC(C)(C(=O)[O-])[S@](=O)C1CC1 166585450 344284771 /nfs/dbraw/zinc/28/47/71/344284771.db2.gz VHUUMLSGKDRTKL-NSHDSACASA-N -1 0 176.237 0.761 10 0 ACAERM C[C@H](C(=O)[O-])[S@@](=O)C1CC1 166580981 344284776 /nfs/dbraw/zinc/28/47/76/344284776.db2.gz GQGBQRGRYPDPCP-KNODYTOMSA-N -1 0 162.210 0.371 10 0 ACAERM N#C[N-]C(=O)NCC(F)(F)F 166583492 344284778 /nfs/dbraw/zinc/28/47/78/344284778.db2.gz FIKIFRZFQMXZSX-UHFFFAOYSA-N -1 0 167.090 0.329 10 0 ACAERM C[C@@H](C(=O)[O-])[S@@](=O)C1CC1 166580873 344284800 /nfs/dbraw/zinc/28/48/00/344284800.db2.gz GQGBQRGRYPDPCP-MFXDVPHUSA-N -1 0 162.210 0.371 10 0 ACAERM CC(C)(C(=O)[O-])[S@@](=O)C1CC1 166585320 344285015 /nfs/dbraw/zinc/28/50/15/344285015.db2.gz VHUUMLSGKDRTKL-LLVKDONJSA-N -1 0 176.237 0.761 10 0 ACAERM C[C@H](C(=O)[O-])[S@](=O)C1CC1 166581201 344285141 /nfs/dbraw/zinc/28/51/41/344285141.db2.gz GQGBQRGRYPDPCP-PHNJOPHVSA-N -1 0 162.210 0.371 10 0 ACAERM C[C@@H](C(=O)[O-])[S@](=O)C1CC1 166581086 344285190 /nfs/dbraw/zinc/28/51/90/344285190.db2.gz GQGBQRGRYPDPCP-ZXPFJRLXSA-N -1 0 162.210 0.371 10 0 ACAERM Cc1cnn([C@H](C)C(=O)[O-])c(=O)c1 166625497 344285783 /nfs/dbraw/zinc/28/57/83/344285783.db2.gz HKAITALYOADHAZ-ZCFIWIBFSA-N -1 0 182.179 0.197 10 0 ACAERM Cc1cnn([C@@H](C)C(=O)[O-])c(=O)c1 166625614 344286257 /nfs/dbraw/zinc/28/62/57/344286257.db2.gz HKAITALYOADHAZ-LURJTMIESA-N -1 0 182.179 0.197 10 0 ACAERM C[C@@H]1C[C@H]1CN1C[C@H](C(=O)[O-])CC1=O 166769873 344288877 /nfs/dbraw/zinc/28/88/77/344288877.db2.gz DUSDHJLEXBUFTN-GJMOJQLCSA-N -1 0 197.234 0.576 10 0 ACAERM C[C@@H]1C[C@@H]1CN1C[C@H](C(=O)[O-])CC1=O 166769645 344288892 /nfs/dbraw/zinc/28/88/92/344288892.db2.gz DUSDHJLEXBUFTN-BWZBUEFSSA-N -1 0 197.234 0.576 10 0 ACAERM Nc1ccc(CC(=O)[O-])nc1Cl 166872717 344291316 /nfs/dbraw/zinc/29/13/16/344291316.db2.gz XTUSDNBCYXJUCK-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM O=C([O-])N1CCC[C@@H]1c1nc[nH]n1 167179883 344299011 /nfs/dbraw/zinc/29/90/11/344299011.db2.gz AEIQYRIRFYSFFT-RXMQYKEDSA-N -1 0 182.183 0.620 10 0 ACAERM C[C@H]1C[C@H]1Cn1nn[n-]c1=S 167190873 344299626 /nfs/dbraw/zinc/29/96/26/344299626.db2.gz WKVWAKXOMULBHV-WHFBIAKZSA-N -1 0 170.241 0.618 10 0 ACAERM C[C@@H]1C[C@H]1Cn1nn[n-]c1=S 167190808 344299777 /nfs/dbraw/zinc/29/97/77/344299777.db2.gz WKVWAKXOMULBHV-UHNVWZDZSA-N -1 0 170.241 0.618 10 0 ACAERM C[C@@H]1C[C@@H]1Cn1nn[n-]c1=S 167190642 344299916 /nfs/dbraw/zinc/29/99/16/344299916.db2.gz WKVWAKXOMULBHV-RFZPGFLSSA-N -1 0 170.241 0.618 10 0 ACAERM C[C@H]1C[C@@H]1Cn1nn[n-]c1=S 167190719 344299933 /nfs/dbraw/zinc/29/99/33/344299933.db2.gz WKVWAKXOMULBHV-CRCLSJGQSA-N -1 0 170.241 0.618 10 0 ACAERM CC(=O)c1cc(C(=O)[O-])n(N(C)C)c1 167260277 344301504 /nfs/dbraw/zinc/30/15/04/344301504.db2.gz COZABPSGXFESLC-UHFFFAOYSA-N -1 0 196.206 0.587 10 0 ACAERM C[C@@H]1CCN(C=O)[C@H](C(=O)[O-])C1 167348594 344302750 /nfs/dbraw/zinc/30/27/50/344302750.db2.gz UYAJLBGYVCMGPK-RQJHMYQMSA-N -1 0 171.196 0.328 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](CO)C1 167315081 344302283 /nfs/dbraw/zinc/30/22/83/344302283.db2.gz QNDIWYIEKILLJE-RITPCOANSA-N -1 0 144.170 0.480 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](CO)C1 167315296 344302386 /nfs/dbraw/zinc/30/23/86/344302386.db2.gz QNDIWYIEKILLJE-NTSWFWBYSA-N -1 0 144.170 0.480 10 0 ACAERM Nc1cc(N)c(CC(=O)[O-])cc1F 167304059 344302596 /nfs/dbraw/zinc/30/25/96/344302596.db2.gz HXXRMSGLBSNLQN-UHFFFAOYSA-N -1 0 184.170 0.617 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](CO)C1 167315192 344302605 /nfs/dbraw/zinc/30/26/05/344302605.db2.gz QNDIWYIEKILLJE-WDSKDSINSA-N -1 0 144.170 0.480 10 0 ACAERM C[C@H]1CCN(C=O)[C@H](C(=O)[O-])C1 167348692 344302979 /nfs/dbraw/zinc/30/29/79/344302979.db2.gz UYAJLBGYVCMGPK-BQBZGAKWSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1CCN(C=O)[C@@H](C(=O)[O-])C1 167348887 344303035 /nfs/dbraw/zinc/30/30/35/344303035.db2.gz UYAJLBGYVCMGPK-NKWVEPMBSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1CCN(C=O)[C@@H](C(=O)[O-])C1 167348786 344303176 /nfs/dbraw/zinc/30/31/76/344303176.db2.gz UYAJLBGYVCMGPK-RNFRBKRXSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1CCN(C(N)=O)[C@H](C(=O)[O-])C1 167353116 344303495 /nfs/dbraw/zinc/30/34/95/344303495.db2.gz VEMRTYUAHJRXSP-WDSKDSINSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@H]1CCN(C(N)=O)[C@@H](C(=O)[O-])C1 167353324 344303649 /nfs/dbraw/zinc/30/36/49/344303649.db2.gz VEMRTYUAHJRXSP-NTSWFWBYSA-N -1 0 186.211 0.250 10 0 ACAERM O=C([O-])c1n[nH]nc1C(F)F 167412609 344304310 /nfs/dbraw/zinc/30/43/10/344304310.db2.gz HNEKRXJHZHAXMD-UHFFFAOYSA-N -1 0 163.083 0.441 10 0 ACAERM CC(C)Cc1c([O-])n(C)c(=O)[nH]c1=O 167421081 344304776 /nfs/dbraw/zinc/30/47/76/344304776.db2.gz PDIXPZONBZHBNX-LURJTMIESA-N -1 0 198.222 0.357 10 0 ACAERM CC(C)Cc1c([O-])n(C)c(=O)[nH]c1=O 167420966 344305029 /nfs/dbraw/zinc/30/50/29/344305029.db2.gz PDIXPZONBZHBNX-ZCFIWIBFSA-N -1 0 198.222 0.357 10 0 ACAERM Cc1nc([S@@](=O)[O-])c[nH]1 167483476 344306333 /nfs/dbraw/zinc/30/63/33/344306333.db2.gz GNWRKWVOPDZPOG-UHFFFAOYSA-N -1 0 146.171 0.299 10 0 ACAERM COc1nccnc1[C@H](F)C(=O)[O-] 167550156 344307707 /nfs/dbraw/zinc/30/77/07/344307707.db2.gz QLUNFLSPZNDUIH-BYPYZUCNSA-N -1 0 186.142 0.580 10 0 ACAERM COc1nccnc1[C@H](C)C(=O)[O-] 167548647 344307728 /nfs/dbraw/zinc/30/77/28/344307728.db2.gz BGXWBXPCBZEKGA-YFKPBYRVSA-N -1 0 182.179 0.673 10 0 ACAERM COc1nccnc1C(C)(C)C(=O)[O-] 167547384 344307754 /nfs/dbraw/zinc/30/77/54/344307754.db2.gz UXAOKLUNUSFLQS-UHFFFAOYSA-N -1 0 196.206 0.847 10 0 ACAERM COc1nccnc1[C@@H](C)C(=O)[O-] 167548748 344307789 /nfs/dbraw/zinc/30/77/89/344307789.db2.gz BGXWBXPCBZEKGA-RXMQYKEDSA-N -1 0 182.179 0.673 10 0 ACAERM COc1nccnc1[C@@H](F)C(=O)[O-] 167550264 344307859 /nfs/dbraw/zinc/30/78/59/344307859.db2.gz QLUNFLSPZNDUIH-SCSAIBSYSA-N -1 0 186.142 0.580 10 0 ACAERM COc1nccnc1/C=C/C(=O)[O-] 167547049 344307919 /nfs/dbraw/zinc/30/79/19/344307919.db2.gz TXVOZNMJFFTLON-NSCUHMNNSA-N -1 0 180.163 0.583 10 0 ACAERM CC[C@@H]1CCN(C=O)[C@@H](C(=O)[O-])C1 167628530 344309716 /nfs/dbraw/zinc/30/97/16/344309716.db2.gz LQNWDJLILOKSMB-HTQZYQBOSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@H]1CCN(C=O)[C@@H](C(=O)[O-])C1 167628636 344309764 /nfs/dbraw/zinc/30/97/64/344309764.db2.gz LQNWDJLILOKSMB-JGVFFNPUSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@H]1CCN(C=O)[C@H](C(=O)[O-])C1 167628423 344309808 /nfs/dbraw/zinc/30/98/08/344309808.db2.gz LQNWDJLILOKSMB-YUMQZZPRSA-N -1 0 185.223 0.718 10 0 ACAERM Nc1ccc(C(=O)[O-])[nH]c1=O 167623950 344309815 /nfs/dbraw/zinc/30/98/15/344309815.db2.gz YGQQNDGRQDOCDK-UHFFFAOYSA-N -1 0 154.125 0.068 10 0 ACAERM Cc1ccc(C(N)=O)cc1C(=O)[O-] 167650798 344310100 /nfs/dbraw/zinc/31/01/00/344310100.db2.gz LZMONZCDSLCIAC-UHFFFAOYSA-N -1 0 179.175 0.792 10 0 ACAERM N#C[N-]C(=O)/C=C/c1cccc(N)c1 167710804 344312521 /nfs/dbraw/zinc/31/25/21/344312521.db2.gz FEDDEDTWMLZGJT-SNAWJCMRSA-N -1 0 187.202 0.879 10 0 ACAERM Cc1nc(CC[NH+](C)C)[n-]c(=O)c1F 167758750 344313898 /nfs/dbraw/zinc/31/38/98/344313898.db2.gz AVICDWVZYDMYEC-UHFFFAOYSA-N -1 0 199.229 0.322 10 0 ACAERM Nc1cc2oc(=O)[nH]c2cc1[S-] 167817173 344314849 /nfs/dbraw/zinc/31/48/49/344314849.db2.gz VVJNRFALYFXDIL-UHFFFAOYSA-N -1 0 182.204 0.992 10 0 ACAERM CCOC(=O)NCC(C)(C)C(=O)[O-] 167893367 344316498 /nfs/dbraw/zinc/31/64/98/344316498.db2.gz KHDXUQDGZMLJAI-UHFFFAOYSA-N -1 0 189.211 0.843 10 0 ACAERM O=C([O-])c1ccccc1-n1ncnn1 167920264 344316967 /nfs/dbraw/zinc/31/69/67/344316967.db2.gz MEQRGCQEZZZODX-UHFFFAOYSA-N -1 0 190.162 0.361 10 0 ACAERM O=C([O-])C1CC(O)(C2=CCCO2)C1 168056235 344319910 /nfs/dbraw/zinc/31/99/10/344319910.db2.gz XCHCLYNKSNVRCM-UHFFFAOYSA-N -1 0 184.191 0.516 10 0 ACAERM O=CNCC1(C(=O)[O-])CCCC1 168087536 344320342 /nfs/dbraw/zinc/32/03/42/344320342.db2.gz LPVNUZXQBHKNEZ-UHFFFAOYSA-N -1 0 171.196 0.377 10 0 ACAERM O=C([O-])C1(Cn2cnnc2)CCCC1 168129301 344321815 /nfs/dbraw/zinc/32/18/15/344321815.db2.gz QQIJZOPJCLPPRY-UHFFFAOYSA-N -1 0 195.222 0.923 10 0 ACAERM O=CNCC1(C(=O)[O-])CCCCC1 168169117 344322804 /nfs/dbraw/zinc/32/28/04/344322804.db2.gz JKTVQALNYUDOQP-UHFFFAOYSA-N -1 0 185.223 0.768 10 0 ACAERM CC[C@@H](Nc1cn[nH]c1)C(=O)[O-] 168259496 344326755 /nfs/dbraw/zinc/32/67/55/344326755.db2.gz BITPJOTWIHCLMS-ZCFIWIBFSA-N -1 0 169.184 0.685 10 0 ACAERM CC[C@H](Nc1cn[nH]c1)C(=O)[O-] 168259416 344327061 /nfs/dbraw/zinc/32/70/61/344327061.db2.gz BITPJOTWIHCLMS-LURJTMIESA-N -1 0 169.184 0.685 10 0 ACAERM O=C([O-])C[C@@H]1CO[C@@H]2OCC[C@@H]12 168316133 344327964 /nfs/dbraw/zinc/32/79/64/344327964.db2.gz CWDNEZJMSMLJIJ-CHKWXVPMSA-N -1 0 172.180 0.470 10 0 ACAERM O=C([O-])C[C@@H]1CO[C@H]2OCC[C@@H]12 168316330 344328449 /nfs/dbraw/zinc/32/84/49/344328449.db2.gz CWDNEZJMSMLJIJ-GKROBHDKSA-N -1 0 172.180 0.470 10 0 ACAERM O=C1NCCN1CC1(C(=O)[O-])CCC1 168425383 344330834 /nfs/dbraw/zinc/33/08/34/344330834.db2.gz GDXIFYUKQTUWBY-UHFFFAOYSA-N -1 0 198.222 0.267 10 0 ACAERM O=C1CCCN1CC1(C(=O)[O-])CCC1 168423140 344330849 /nfs/dbraw/zinc/33/08/49/344330849.db2.gz QIFPKLSJGPEJNF-UHFFFAOYSA-N -1 0 197.234 0.864 10 0 ACAERM N#C[C@H](C(=O)[O-])C1CCOCC1 168439927 344330894 /nfs/dbraw/zinc/33/08/94/344330894.db2.gz ZUEVIRLRFIJARU-ZETCQYMHSA-N -1 0 169.180 0.637 10 0 ACAERM N#C[C@@H](C(=O)[O-])C1CCOCC1 168440012 344330909 /nfs/dbraw/zinc/33/09/09/344330909.db2.gz ZUEVIRLRFIJARU-SSDOTTSWSA-N -1 0 169.180 0.637 10 0 ACAERM O=C([O-])C[C@H](O)c1ccoc1 168540071 344332425 /nfs/dbraw/zinc/33/24/25/344332425.db2.gz NIBSPWLRXVHPBG-LURJTMIESA-N -1 0 156.137 0.788 10 0 ACAERM CC1(O)CC[NH+](/C=C/C(=O)[O-])CC1 168551155 344332440 /nfs/dbraw/zinc/33/24/40/344332440.db2.gz LHZBNVWVEPPTDZ-GORDUTHDSA-N -1 0 185.223 0.432 10 0 ACAERM O=C([O-])C[C@@H](O)c1ccoc1 168540281 344332501 /nfs/dbraw/zinc/33/25/01/344332501.db2.gz NIBSPWLRXVHPBG-ZCFIWIBFSA-N -1 0 156.137 0.788 10 0 ACAERM O=C([O-])C1(CNc2ccncn2)CC1 168599971 344333520 /nfs/dbraw/zinc/33/35/20/344333520.db2.gz UZJXZPSMNNJHRP-UHFFFAOYSA-N -1 0 193.206 0.753 10 0 ACAERM O=C([O-])CC1=NC(=O)CS1 168596136 344333562 /nfs/dbraw/zinc/33/35/62/344333562.db2.gz APWBMOIVSMMLJI-UHFFFAOYSA-N -1 0 159.166 0.476 10 0 ACAERM CC(C)(C(=O)[O-])c1cn[nH]n1 168623137 344333837 /nfs/dbraw/zinc/33/38/37/344333837.db2.gz SJDJPICARIYVNT-UHFFFAOYSA-N -1 0 155.157 0.167 10 0 ACAERM O=C1OCCCN1CC1(C(=O)[O-])CC1 168626373 344333983 /nfs/dbraw/zinc/33/39/83/344333983.db2.gz SRNMCJMHACUTAY-UHFFFAOYSA-N -1 0 199.206 0.694 10 0 ACAERM O=C1CCCCN1CC1(C(=O)[O-])CC1 168624469 344334184 /nfs/dbraw/zinc/33/41/84/344334184.db2.gz AFEGIHMJSYRPLM-UHFFFAOYSA-N -1 0 197.234 0.864 10 0 ACAERM C/C=C/CCN1C(=O)[N-]C(=O)C1=O 168917532 344339618 /nfs/dbraw/zinc/33/96/18/344339618.db2.gz ONBVTINFUMVFIG-NSCUHMNNSA-N -1 0 182.179 0.031 10 0 ACAERM O=C([O-])c1nnccc1Cl 169002651 344342183 /nfs/dbraw/zinc/34/21/83/344342183.db2.gz NFJKHTKCVMRNHQ-UHFFFAOYSA-N -1 0 158.544 0.828 10 0 ACAERM COCc1cnc(C(=O)[O-])cn1 169074574 344343339 /nfs/dbraw/zinc/34/33/39/344343339.db2.gz VTRVCDGKGVNECG-UHFFFAOYSA-N -1 0 168.152 0.321 10 0 ACAERM CC(C)(C)C1=NN(CCO)C(=O)C1N 169085854 344344084 /nfs/dbraw/zinc/34/40/84/344344084.db2.gz XIPBTJFQJUYOKZ-UHFFFAOYSA-N -1 0 199.254 0.461 10 0 ACAERM CC(C)C1=NN(CCO)C(=O)C1N 169085948 344344124 /nfs/dbraw/zinc/34/41/24/344344124.db2.gz JADZNNAETWGUDN-UHFFFAOYSA-N -1 0 185.227 0.287 10 0 ACAERM COCc1[n-]n(C(C)C)c(=O)c1N 169092913 344344653 /nfs/dbraw/zinc/34/46/53/344344653.db2.gz AOOJJQAARQQAGB-UHFFFAOYSA-N -1 0 185.227 0.898 10 0 ACAERM CCn1[n-]c(COC)c(N)c1=O 169093646 344345108 /nfs/dbraw/zinc/34/51/08/344345108.db2.gz NLKNTXOHMCVWLP-UHFFFAOYSA-N -1 0 171.200 0.337 10 0 ACAERM CC(C)C1=NN(CC(=O)[O-])C(=O)C1N 169105105 344345166 /nfs/dbraw/zinc/34/51/66/344345166.db2.gz ICVYFGNFOSQNOM-UHFFFAOYSA-N -1 0 199.210 0.379 10 0 ACAERM NC1C(=O)N(CC(=O)[O-])N=C1C1CC1 169105459 344345289 /nfs/dbraw/zinc/34/52/89/344345289.db2.gz FUENBVNKSKYHCR-UHFFFAOYSA-N -1 0 197.194 0.133 10 0 ACAERM Cc1cc(C)nc(-n2cnc(=O)[n-]2)n1 169216544 344348770 /nfs/dbraw/zinc/34/87/70/344348770.db2.gz VRVMXJPKGASNHE-UHFFFAOYSA-N -1 0 191.194 0.380 10 0 ACAERM Cc1cc(-n2[n-]c(=O)nc2C)ncn1 169221760 344348816 /nfs/dbraw/zinc/34/88/16/344348816.db2.gz FNERESHPRZGOJH-UHFFFAOYSA-N -1 0 191.194 0.380 10 0 ACAERM CCc1nc(=O)[n-]n1-c1cnccn1 169224904 344348870 /nfs/dbraw/zinc/34/88/70/344348870.db2.gz ACYQJIUKHYBNNS-UHFFFAOYSA-N -1 0 191.194 0.325 10 0 ACAERM CCc1nc(=O)[n-]n1-c1ccncn1 169224637 344348885 /nfs/dbraw/zinc/34/88/85/344348885.db2.gz AVQCCHLSLOBKGA-UHFFFAOYSA-N -1 0 191.194 0.325 10 0 ACAERM Cc1nc(=O)[n-]n1-c1cnccn1 169224812 344348901 /nfs/dbraw/zinc/34/89/01/344348901.db2.gz HBACTNHFCOVNGK-UHFFFAOYSA-N -1 0 177.167 0.071 10 0 ACAERM Cc1nc(=O)[n-]n1-c1ncccn1 169219714 344348913 /nfs/dbraw/zinc/34/89/13/344348913.db2.gz HYROQOVZWPRJFG-UHFFFAOYSA-N -1 0 177.167 0.071 10 0 ACAERM CCc1nc(=O)[n-]n1-c1ncccn1 169219805 344348951 /nfs/dbraw/zinc/34/89/51/344348951.db2.gz GDFJANFBBKHYLW-UHFFFAOYSA-N -1 0 191.194 0.325 10 0 ACAERM Cc1ccnc(-n2cnc(=O)[n-]2)c1 169221436 344348964 /nfs/dbraw/zinc/34/89/64/344348964.db2.gz GLRCJIVKNYRIED-UHFFFAOYSA-N -1 0 176.179 0.676 10 0 ACAERM Cc1ccnc(-n2[n-]c(=O)nc2C)c1 169221275 344348975 /nfs/dbraw/zinc/34/89/75/344348975.db2.gz TURMYIBJPRIEEN-UHFFFAOYSA-N -1 0 190.206 0.985 10 0 ACAERM Cc1cc(-n2cnc(=O)[n-]2)ncn1 169221935 344348983 /nfs/dbraw/zinc/34/89/83/344348983.db2.gz DRIIPWNWSUDEHX-UHFFFAOYSA-N -1 0 177.167 0.071 10 0 ACAERM Cc1ccc(-n2cnc(=O)[n-]2)nn1 169221679 344349011 /nfs/dbraw/zinc/34/90/11/344349011.db2.gz SXJBCGXCTVKTHK-UHFFFAOYSA-N -1 0 177.167 0.071 10 0 ACAERM Cc1ccc(-n2[n-]c(=O)nc2C)nn1 169221524 344349063 /nfs/dbraw/zinc/34/90/63/344349063.db2.gz CKFYOILZGSQVDN-UHFFFAOYSA-N -1 0 191.194 0.380 10 0 ACAERM Cc1nc(=O)[n-]n1-c1ccncn1 169224560 344349098 /nfs/dbraw/zinc/34/90/98/344349098.db2.gz ASTPVGNBNWRXOS-UHFFFAOYSA-N -1 0 177.167 0.071 10 0 ACAERM Cc1ncc(=NOCC(=O)[O-])[nH]c1C 169236778 344349345 /nfs/dbraw/zinc/34/93/45/344349345.db2.gz SIIMZJQNAQCOGM-UHFFFAOYSA-N -1 0 197.194 0.522 10 0 ACAERM Cc1conc1CC(=O)[O-] 169244473 344349575 /nfs/dbraw/zinc/34/95/75/344349575.db2.gz VHJFFOFGFBUERY-UHFFFAOYSA-N -1 0 141.126 0.610 10 0 ACAERM O=C([O-])C(O)(C1CC1)C1CC1 169502989 344351074 /nfs/dbraw/zinc/35/10/74/344351074.db2.gz ZOHOSMCOSPIOIS-UHFFFAOYSA-N -1 0 156.181 0.622 10 0 ACAERM CC[C@]1(C(=O)[O-])CCCCC(=O)N1 169676380 344351257 /nfs/dbraw/zinc/35/12/57/344351257.db2.gz HIHUETAKUYLJFA-SECBINFHSA-N -1 0 185.223 0.910 10 0 ACAERM CN1C(=O)c2cccn2C[C@@H]1C(=O)[O-] 169676395 344351401 /nfs/dbraw/zinc/35/14/01/344351401.db2.gz DJVNLVUZCLJWGB-SSDOTTSWSA-N -1 0 194.190 0.027 10 0 ACAERM CC1=C(C)C(=O)C(C(=O)[O-])C(=O)N1 169725138 344351794 /nfs/dbraw/zinc/35/17/94/344351794.db2.gz KCZNJEJLJGQPJP-UHFFFAOYSA-N -1 0 183.163 0.808 10 0 ACAERM Cn1[nH]cc2c(=N)c(C(=O)[O-])cnc1-2 170592821 344354375 /nfs/dbraw/zinc/35/43/75/344354375.db2.gz ORJOTHYGVPPRGM-UHFFFAOYSA-N -1 0 192.178 0.031 10 0 ACAERM CC[C@H]1OC(=O)C=C([O-])[C@H]1C 197791772 344360082 /nfs/dbraw/zinc/36/00/82/344360082.db2.gz FZUGOFLGFLRLQI-IYSWYEEDSA-N -1 0 156.181 0.917 10 0 ACAERM Cn1cncc1/C=C\C(=O)[O-] 199525335 344361265 /nfs/dbraw/zinc/36/12/65/344361265.db2.gz NMRLUTUNCWBWCC-IHWYPQMZSA-N -1 0 152.153 0.518 10 0 ACAERM O=C([O-])C[C@@H]1CO[C@@H]2OCC[C@H]12 201947510 344366171 /nfs/dbraw/zinc/36/61/71/344366171.db2.gz CWDNEZJMSMLJIJ-JKMUOGBPSA-N -1 0 172.180 0.470 10 0 ACAERM O=C([O-])C[C@@H]1CO[C@H]2OCC[C@H]12 201947536 344366281 /nfs/dbraw/zinc/36/62/81/344366281.db2.gz CWDNEZJMSMLJIJ-ATRFCDNQSA-N -1 0 172.180 0.470 10 0 ACAERM Cc1c(C(=O)[O-])n[nH]c1[Si](C)(C)C 204046998 344368692 /nfs/dbraw/zinc/36/86/92/344368692.db2.gz MDEPFFCFHXTKQB-UHFFFAOYSA-N -1 0 198.298 0.962 10 0 ACAERM CC(C)C1=CC(=O)N(CC(=O)[O-])C1=O 205853548 344374772 /nfs/dbraw/zinc/37/47/72/344374772.db2.gz VUDRHKBGCSMFCE-UHFFFAOYSA-N -1 0 197.190 0.022 10 0 ACAERM CC(C)Cc1cc(=O)c(O)n[n-]1 209500119 344376826 /nfs/dbraw/zinc/37/68/26/344376826.db2.gz ZWWMTHHSKAGFCT-UHFFFAOYSA-N -1 0 168.196 0.262 10 0 ACAERM CC(C)CCc1cc(=O)c(O)n[n-]1 209499982 344376831 /nfs/dbraw/zinc/37/68/31/344376831.db2.gz MFBZZUUAUIZWRG-UHFFFAOYSA-N -1 0 182.223 0.652 10 0 ACAERM CC(C)c1cc(=O)c(O)n[n-]1 209500210 344376944 /nfs/dbraw/zinc/37/69/44/344376944.db2.gz UPNFCKKKLKWKBP-UHFFFAOYSA-N -1 0 154.169 0.187 10 0 ACAERM O=c1cc(C2CCCC2)[n-]nc1O 209500163 344376947 /nfs/dbraw/zinc/37/69/47/344376947.db2.gz MMGRTQVJSMKPRQ-UHFFFAOYSA-N -1 0 180.207 0.721 10 0 ACAERM O=c1cc(N2CCCCC2)[n-]nc1O 209500437 344377085 /nfs/dbraw/zinc/37/70/85/344377085.db2.gz XXDAEDSAJAVJRC-UHFFFAOYSA-N -1 0 195.222 0.054 10 0 ACAERM CCC/C=C\[C@@H](O)C(=O)[O-] 212123388 344379440 /nfs/dbraw/zinc/37/94/40/344379440.db2.gz ZUYNRZIJQNFCRP-WWVFMHICSA-N -1 0 144.170 0.788 10 0 ACAERM CCC/C=C\[C@H](O)C(=O)[O-] 212123327 344379568 /nfs/dbraw/zinc/37/95/68/344379568.db2.gz ZUYNRZIJQNFCRP-XSIKTDMUSA-N -1 0 144.170 0.788 10 0 ACAERM C#CCCC[C@H](O)[C@@H](C)C(=O)[O-] 212398241 344379843 /nfs/dbraw/zinc/37/98/43/344379843.db2.gz KCPJGPVIEUCSOK-SFYZADRCSA-N -1 0 170.208 0.872 10 0 ACAERM C[N@@H+]1CC/C(=C/C(=O)[O-])C1 213176138 344380752 /nfs/dbraw/zinc/38/07/52/344380752.db2.gz VKPXWZSTIPJRNN-XQRVVYSFSA-N -1 0 141.170 0.333 10 0 ACAERM O=C([O-])c1cc(=O)[nH]c(NC2CC2)n1 213823094 344381847 /nfs/dbraw/zinc/38/18/47/344381847.db2.gz MNEUVXJPDDALBK-UHFFFAOYSA-N -1 0 195.178 0.042 10 0 ACAERM O=C([O-])Cc1c2[nH]cccc-2[nH]c1=O 214085994 344381852 /nfs/dbraw/zinc/38/18/52/344381852.db2.gz FCKMIYQFILIPQH-RXMQYKEDSA-N -1 0 192.174 0.592 10 0 ACAERM C/C(=C/Cn1ncccc1=O)C(=O)[O-] 214731086 344382729 /nfs/dbraw/zinc/38/27/29/344382729.db2.gz DIZPARLGMVHCIN-DAXSKMNVSA-N -1 0 194.190 0.274 10 0 ACAERM C/C(=C/Cn1cncn1)C(=O)[O-] 214721805 344382735 /nfs/dbraw/zinc/38/27/35/344382735.db2.gz UNEFPERNEAPEHR-KXFIGUGUSA-N -1 0 167.168 0.309 10 0 ACAERM O=C([O-])c1ncc(F)cc1O 214888285 344383522 /nfs/dbraw/zinc/38/35/22/344383522.db2.gz HPRAGIOYMYKZMY-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM COc1c(N)ccc(C(=O)[O-])c1OC 214870834 344383681 /nfs/dbraw/zinc/38/36/81/344383681.db2.gz LFHPZTMZVYSNCL-UHFFFAOYSA-N -1 0 197.190 0.984 10 0 ACAERM C[C@H]1CCC[C@@H](C)N1NCC(=O)[O-] 214968463 344384424 /nfs/dbraw/zinc/38/44/24/344384424.db2.gz FWTAPKZDFQQYPV-OCAPTIKFSA-N -1 0 186.255 0.839 10 0 ACAERM Nc1nc2cc(C(=O)[O-])cnc2[nH]1 215097358 344385997 /nfs/dbraw/zinc/38/59/97/344385997.db2.gz XPDGKGAXNWZAOP-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM Nc1n[n-]c(=S)n1N1CCCCC1 215148916 344386292 /nfs/dbraw/zinc/38/62/92/344386292.db2.gz IFELLNDKSXRJCW-UHFFFAOYSA-N -1 0 199.283 0.645 10 0 ACAERM CC(C)(C(=O)[O-])C(=O)Nc1cn[nH]c1 215162642 344386705 /nfs/dbraw/zinc/38/67/05/344386705.db2.gz PBIUZBJLYNSDBD-UHFFFAOYSA-N -1 0 197.194 0.459 10 0 ACAERM CN(C)N=c1[nH]cc(C(=O)[O-])s1 215158306 344386709 /nfs/dbraw/zinc/38/67/09/344386709.db2.gz LDJNMSIJFOJYAF-UHFFFAOYSA-N -1 0 187.224 0.730 10 0 ACAERM CN(C)Nc1nc(C(=O)[O-])cs1 215158375 344386901 /nfs/dbraw/zinc/38/69/01/344386901.db2.gz OBKSPIYDDKEXPF-UHFFFAOYSA-N -1 0 187.224 0.730 10 0 ACAERM CN(C)Nc1scnc1C(=O)[O-] 215219646 344387080 /nfs/dbraw/zinc/38/70/80/344387080.db2.gz LQCMEJBTHUAAAB-UHFFFAOYSA-N -1 0 187.224 0.730 10 0 ACAERM CC(C)(C(=O)[O-])C(=O)Nc1ncc[nH]1 215219347 344387102 /nfs/dbraw/zinc/38/71/02/344387102.db2.gz HLLXJCJGDKUZKK-UHFFFAOYSA-N -1 0 197.194 0.459 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCCN1C=O 215461964 344389086 /nfs/dbraw/zinc/38/90/86/344389086.db2.gz DUQRXILGTIMKES-QMMMGPOBSA-N -1 0 171.196 0.472 10 0 ACAERM CC[C@]1(C(=O)[O-])CCCN1C=O 215461920 344389134 /nfs/dbraw/zinc/38/91/34/344389134.db2.gz DUQRXILGTIMKES-MRVPVSSYSA-N -1 0 171.196 0.472 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCCN1C(N)=O 215496497 344389642 /nfs/dbraw/zinc/38/96/42/344389642.db2.gz DHUXFJNWBSAXPB-QMMMGPOBSA-N -1 0 186.211 0.394 10 0 ACAERM CC[C@]1(C(=O)[O-])CCCN1C(N)=O 215496451 344389827 /nfs/dbraw/zinc/38/98/27/344389827.db2.gz DHUXFJNWBSAXPB-MRVPVSSYSA-N -1 0 186.211 0.394 10 0 ACAERM COCCOC/C(C)=C\C(=O)[O-] 215606813 344389989 /nfs/dbraw/zinc/38/99/89/344389989.db2.gz CKFWPOYCHRMEDZ-ALCCZGGFSA-N -1 0 174.196 0.680 10 0 ACAERM C/C(=C/C(=O)[O-])CN1CCOCC1 215629423 344390556 /nfs/dbraw/zinc/39/05/56/344390556.db2.gz CAMVOBYPMMKXII-VURMDHGXSA-N -1 0 185.223 0.350 10 0 ACAERM C/C(=C/C(=O)[O-])CN1CCOC1=O 215621675 344390735 /nfs/dbraw/zinc/39/07/35/344390735.db2.gz MLPWVJJUYCFGJL-XQRVVYSFSA-N -1 0 185.179 0.470 10 0 ACAERM O=C([O-])[C@@H]1CCN1C1CSC1 216079552 344394428 /nfs/dbraw/zinc/39/44/28/344394428.db2.gz IIUCTVBKDXEWIU-LURJTMIESA-N -1 0 173.237 0.261 10 0 ACAERM O=C([O-])[C@H]1CCN1C1CSC1 216079597 344394598 /nfs/dbraw/zinc/39/45/98/344394598.db2.gz IIUCTVBKDXEWIU-ZCFIWIBFSA-N -1 0 173.237 0.261 10 0 ACAERM CCC[C@H](NCC(=O)OC)C(=O)[O-] 216103858 344395261 /nfs/dbraw/zinc/39/52/61/344395261.db2.gz WZIVQROOQWYODU-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM CCC[C@@H](NCC(=O)OC)C(=O)[O-] 216103898 344395324 /nfs/dbraw/zinc/39/53/24/344395324.db2.gz WZIVQROOQWYODU-ZCFIWIBFSA-N -1 0 189.211 0.002 10 0 ACAERM NN=c1ncc(-c2cccs2)n[n-]1 216288546 344396073 /nfs/dbraw/zinc/39/60/73/344396073.db2.gz GXDCXKFCYDNZEN-UHFFFAOYSA-N -1 0 193.235 0.886 10 0 ACAERM CC(C)[C@](O)(C(=O)[O-])C(F)F 216648043 344398641 /nfs/dbraw/zinc/39/86/41/344398641.db2.gz UJWZEEJDDYORPU-ZCFIWIBFSA-N -1 0 168.139 0.723 10 0 ACAERM C/C=C\C(=O)N[C@@H]1CC[C@H](C(=O)[O-])C1 217419309 344401645 /nfs/dbraw/zinc/40/16/45/344401645.db2.gz ZJSONHFJHTVISQ-HZHJCBGQSA-N -1 0 197.234 0.932 10 0 ACAERM COC(=O)Cc1ccc(C(=O)[O-])cn1 217649298 344404282 /nfs/dbraw/zinc/40/42/82/344404282.db2.gz PXKZEYXZKHRKCA-UHFFFAOYSA-N -1 0 195.174 0.495 10 0 ACAERM Cc1ccnn1C/C=C\C(=O)[O-] 217793232 344406053 /nfs/dbraw/zinc/40/60/53/344406053.db2.gz XZPUYINLMQJCEU-IHWYPQMZSA-N -1 0 166.180 0.832 10 0 ACAERM [NH3+]CCC(F)(F)P(=O)([O-])[O-] 218023437 344409155 /nfs/dbraw/zinc/40/91/55/344409155.db2.gz ZMETWPJUDGOFRV-UHFFFAOYSA-N -1 0 175.071 0.106 10 0 ACAERM O=C([O-])[C@@H]1NN[C@@H]2CC[C@@H](F)C[C@H]21 218465014 344412718 /nfs/dbraw/zinc/41/27/18/344412718.db2.gz VJVLZVRMZCXYNC-DBRKOABJSA-N -1 0 188.202 0.054 10 0 ACAERM O=C([O-])[C@@H]1NN[C@@H]2CC[C@@H](F)C[C@@H]21 218465172 344412910 /nfs/dbraw/zinc/41/29/10/344412910.db2.gz VJVLZVRMZCXYNC-XZBKPIIZSA-N -1 0 188.202 0.054 10 0 ACAERM C#CCOC(=O)NCCCC(=O)[O-] 218506469 344413275 /nfs/dbraw/zinc/41/32/75/344413275.db2.gz LMTDORXHSCKJEV-UHFFFAOYSA-N -1 0 185.179 0.211 10 0 ACAERM O=C([O-])CCCNC(=O)OCCF 218565342 344413744 /nfs/dbraw/zinc/41/37/44/344413744.db2.gz GQCHUHDOUMZTCF-UHFFFAOYSA-N -1 0 193.174 0.547 10 0 ACAERM CCOC1(C(=O)[O-])CCC(=O)CC1 218604325 344414111 /nfs/dbraw/zinc/41/41/11/344414111.db2.gz BOJISISKYBMLLG-UHFFFAOYSA-N -1 0 186.207 0.989 10 0 ACAERM Cc1oc(CON)cc1C(=O)[O-] 219038511 344419050 /nfs/dbraw/zinc/41/90/50/344419050.db2.gz DZVDCIXJIMLRSZ-UHFFFAOYSA-N -1 0 171.152 0.677 10 0 ACAERM NOCc1cc(C(=O)[O-])co1 219039025 344419092 /nfs/dbraw/zinc/41/90/92/344419092.db2.gz NIUGHPXMQVEYLR-UHFFFAOYSA-N -1 0 157.125 0.368 10 0 ACAERM NOCc1ccoc1C(=O)[O-] 219036872 344419098 /nfs/dbraw/zinc/41/90/98/344419098.db2.gz NWODSUWPOSBDCI-UHFFFAOYSA-N -1 0 157.125 0.368 10 0 ACAERM NOCc1csc(C(=O)[O-])n1 219044455 344419187 /nfs/dbraw/zinc/41/91/87/344419187.db2.gz JPZLYLCNYGSSSX-UHFFFAOYSA-N -1 0 174.181 0.232 10 0 ACAERM NOCc1ccsc1C(=O)[O-] 219042331 344419249 /nfs/dbraw/zinc/41/92/49/344419249.db2.gz MMTIOIHKULUXFY-UHFFFAOYSA-N -1 0 173.193 0.837 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2cnno2)C1 219082055 344419530 /nfs/dbraw/zinc/41/95/30/344419530.db2.gz RIOJHVHVPKIELH-ZCFIWIBFSA-N -1 0 199.166 0.121 10 0 ACAERM O=C([O-])N1CCO[C@H](c2cnno2)C1 219081986 344419562 /nfs/dbraw/zinc/41/95/62/344419562.db2.gz RIOJHVHVPKIELH-LURJTMIESA-N -1 0 199.166 0.121 10 0 ACAERM Cc1nnc(C2(C(=O)[O-])CC2)s1 219083699 344419593 /nfs/dbraw/zinc/41/95/93/344419593.db2.gz ZGLUZWIPTFIZBN-UHFFFAOYSA-N -1 0 184.220 0.963 10 0 ACAERM NOCc1ccc(C(=O)[O-])s1 219047217 344419687 /nfs/dbraw/zinc/41/96/87/344419687.db2.gz CYBPXNQIDOIXJY-UHFFFAOYSA-N -1 0 173.193 0.837 10 0 ACAERM O=C1CNc2cc(C(=O)[O-])ccc2O1 219122590 344419966 /nfs/dbraw/zinc/41/99/66/344419966.db2.gz VEDUCVLPKUREHV-UHFFFAOYSA-N -1 0 193.158 0.716 10 0 ACAERM Cc1nccc(NOCC(=O)[O-])n1 219132769 344419995 /nfs/dbraw/zinc/41/99/95/344419995.db2.gz IRZQGKVVLNYEEW-UHFFFAOYSA-N -1 0 183.167 0.213 10 0 ACAERM O=C([O-])c1ccc(=O)n(C2COC2)c1 219119616 344420094 /nfs/dbraw/zinc/42/00/94/344420094.db2.gz DHIWSGFHVITZKZ-UHFFFAOYSA-N -1 0 195.174 0.118 10 0 ACAERM Cc1cnc(=NOCC(=O)[O-])[nH]c1 219127767 344420158 /nfs/dbraw/zinc/42/01/58/344420158.db2.gz LYYFCXGMETYPDA-UHFFFAOYSA-N -1 0 183.167 0.213 10 0 ACAERM C[C@@](O)(CC1CC1)C(=O)[O-] 219183192 344420885 /nfs/dbraw/zinc/42/08/85/344420885.db2.gz CBIVCVWYNYNKTO-SSDOTTSWSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@](O)(CC1CC1)C(=O)[O-] 219183272 344421069 /nfs/dbraw/zinc/42/10/69/344421069.db2.gz CBIVCVWYNYNKTO-ZETCQYMHSA-N -1 0 144.170 0.622 10 0 ACAERM CCOC(=O)[C@@H](CCC#N)C(=O)[O-] 219588057 344425495 /nfs/dbraw/zinc/42/54/95/344425495.db2.gz QFAADQMNFUODNX-LURJTMIESA-N -1 0 185.179 0.554 10 0 ACAERM O=Cc1cc(C(=O)[O-])c(O)cc1O 219598092 344425689 /nfs/dbraw/zinc/42/56/89/344425689.db2.gz UVXRJXWEHGSKTK-UHFFFAOYSA-N -1 0 182.131 0.609 10 0 ACAERM CCOC(=O)[C@H](CCC#N)C(=O)[O-] 219588144 344425734 /nfs/dbraw/zinc/42/57/34/344425734.db2.gz QFAADQMNFUODNX-ZCFIWIBFSA-N -1 0 185.179 0.554 10 0 ACAERM Cn1c(C(=O)[O-])ccc(Cl)c1=O 219674211 344427074 /nfs/dbraw/zinc/42/70/74/344427074.db2.gz OYHLKTAZWWSWPH-UHFFFAOYSA-N -1 0 187.582 0.737 10 0 ACAERM CCCn1cc(CCC(=O)[O-])nn1 219669044 344427131 /nfs/dbraw/zinc/42/71/31/344427131.db2.gz GAMWKJKKEMJLAN-UHFFFAOYSA-N -1 0 183.211 0.705 10 0 ACAERM C[C@@H]1C(=O)N([C@H](C)C(=O)[O-])C(=O)[C@@H]1C 219862875 344428662 /nfs/dbraw/zinc/42/86/62/344428662.db2.gz DUSZXRIQMCKSGT-NGJCXOISSA-N -1 0 199.206 0.101 10 0 ACAERM O=C([O-])c1c(F)ccc2[nH]c(=O)[nH]c12 219875164 344428852 /nfs/dbraw/zinc/42/88/52/344428852.db2.gz JEVHSANRYBYXCE-UHFFFAOYSA-N -1 0 196.137 0.694 10 0 ACAERM C[C@@H]1O[C@H](C)[C@@H](C(=O)[N-]C#N)[C@@H]1C 219946743 344429339 /nfs/dbraw/zinc/42/93/39/344429339.db2.gz NEWQOKBFEVXWBA-CWKFCGSDSA-N -1 0 182.223 0.643 10 0 ACAERM CON(C)C(=O)c1cc(O)cc(O)c1 220387055 344431944 /nfs/dbraw/zinc/43/19/44/344431944.db2.gz NZKXYNVPFFLCCU-UHFFFAOYSA-N -1 0 197.190 0.731 10 0 ACAERM CO[C@@H](C)/C=C/C(=O)[O-] 220323453 344432041 /nfs/dbraw/zinc/43/20/41/344432041.db2.gz WKPOQZPUKCRNSW-BHYDHMSTSA-N -1 0 130.143 0.662 10 0 ACAERM CO[C@H](C)/C=C/C(=O)[O-] 220323579 344432310 /nfs/dbraw/zinc/43/23/10/344432310.db2.gz WKPOQZPUKCRNSW-QLSVQJPWSA-N -1 0 130.143 0.662 10 0 ACAERM CC1(C)CCN(CC(=O)[O-])C1=O 220462283 344432473 /nfs/dbraw/zinc/43/24/73/344432473.db2.gz OZFYKTCBSXOCDO-UHFFFAOYSA-N -1 0 171.196 0.330 10 0 ACAERM CN(C)C(=O)C=C([O-])c1ccc[nH]1 220479585 344432691 /nfs/dbraw/zinc/43/26/91/344432691.db2.gz CIPUFTKCUJLZJJ-UHFFFAOYSA-N -1 0 180.207 0.676 10 0 ACAERM CCc1nc(SC)nnc1C(=O)[O-] 220500206 344432874 /nfs/dbraw/zinc/43/28/74/344432874.db2.gz FXOKEKAQMSFPQA-UHFFFAOYSA-N -1 0 199.235 0.854 10 0 ACAERM O=C([O-])/C=C\CN1CCCC1=O 220618852 344433706 /nfs/dbraw/zinc/43/37/06/344433706.db2.gz CGXSWKXHJFJKLO-RQOWECAXSA-N -1 0 169.180 0.250 10 0 ACAERM CNC(=O)c1ccc(CC(=O)[O-])cc1 220777414 344435447 /nfs/dbraw/zinc/43/54/47/344435447.db2.gz HWLSEOZNHYVOHR-UHFFFAOYSA-N -1 0 193.202 0.673 10 0 ACAERM C[C@@H]1C[C@H]([C@@](C)(O)C(=O)[O-])CCO1 220880879 344436191 /nfs/dbraw/zinc/43/61/91/344436191.db2.gz PLHCGXIXAKHJAP-ZXFLCMHBSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1C[C@@H]([C@@](C)(O)C(=O)[O-])CCO1 220880755 344436234 /nfs/dbraw/zinc/43/62/34/344436234.db2.gz PLHCGXIXAKHJAP-BKPPORCPSA-N -1 0 188.223 0.637 10 0 ACAERM O=Cc1c(O)ccc(C(=O)[O-])c1O 221045306 344437585 /nfs/dbraw/zinc/43/75/85/344437585.db2.gz LZRHPQHSRWZSST-UHFFFAOYSA-N -1 0 182.131 0.609 10 0 ACAERM O=C([O-])Cn1cc(C(F)F)cn1 221267551 344441107 /nfs/dbraw/zinc/44/11/07/344441107.db2.gz WJVZTEZUSRUSSD-UHFFFAOYSA-N -1 0 176.122 0.905 10 0 ACAERM COc1c(C(=O)[O-])ccc(O)c1N 221319791 344441485 /nfs/dbraw/zinc/44/14/85/344441485.db2.gz FWSYTSFWTJBMTH-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM NC(=O)c1ccncc1/C=C\C(=O)[O-] 221292377 344441495 /nfs/dbraw/zinc/44/14/95/344441495.db2.gz SPAQKSXAOGGTGE-UPHRSURJSA-N -1 0 192.174 0.278 10 0 ACAERM O=C([O-])c1nccn1[C@@H]1CCOC1 221310458 344441520 /nfs/dbraw/zinc/44/15/20/344441520.db2.gz IJMMOCXDCQWMEK-ZCFIWIBFSA-N -1 0 182.179 0.543 10 0 ACAERM O=C([O-])c1nccn1[C@H]1CCOC1 221310507 344441794 /nfs/dbraw/zinc/44/17/94/344441794.db2.gz IJMMOCXDCQWMEK-LURJTMIESA-N -1 0 182.179 0.543 10 0 ACAERM Cc1nn([C@H](C)C(=O)[O-])c(C)c1CO 221478751 344443883 /nfs/dbraw/zinc/44/38/83/344443883.db2.gz FPILQFNKERNMHU-SSDOTTSWSA-N -1 0 198.222 0.638 10 0 ACAERM Cc1nn([C@@H](C)C(=O)[O-])c(C)c1CO 221478698 344443906 /nfs/dbraw/zinc/44/39/06/344443906.db2.gz FPILQFNKERNMHU-ZETCQYMHSA-N -1 0 198.222 0.638 10 0 ACAERM C[C@H](O)[C@@H](C)[C@@H](C)C(=O)[O-] 222104082 344449120 /nfs/dbraw/zinc/44/91/20/344449120.db2.gz OHBGZOSBCSFXHF-JKUQZMGJSA-N -1 0 146.186 0.724 10 0 ACAERM CCCn1ncnc1C(=O)[O-] 222222176 344450114 /nfs/dbraw/zinc/45/01/14/344450114.db2.gz NSUCHDVRWFQWSU-UHFFFAOYSA-N -1 0 155.157 0.386 10 0 ACAERM Cc1cc(C(=O)[O-])c(N)cc1N 222245190 344450837 /nfs/dbraw/zinc/45/08/37/344450837.db2.gz YHFUINPPMDKWRC-UHFFFAOYSA-N -1 0 166.180 0.858 10 0 ACAERM CN(C)[C@@H](C(=O)[O-])c1cn(C)cn1 222293000 344451084 /nfs/dbraw/zinc/45/10/84/344451084.db2.gz VHVBPPQKXVCSKP-SSDOTTSWSA-N -1 0 183.211 0.107 10 0 ACAERM CN(C)[C@H](C(=O)[O-])c1cn(C)cn1 222292946 344451253 /nfs/dbraw/zinc/45/12/53/344451253.db2.gz VHVBPPQKXVCSKP-ZETCQYMHSA-N -1 0 183.211 0.107 10 0 ACAERM CC1(O)CC(CC(=O)[O-])C1 222433662 344452621 /nfs/dbraw/zinc/45/26/21/344452621.db2.gz JMAZRICUAMFYLI-UHFFFAOYSA-N -1 0 144.170 0.622 10 0 ACAERM CC(C)(C#N)c1cc(C(=O)[O-])cnn1 222554005 344452795 /nfs/dbraw/zinc/45/27/95/344452795.db2.gz LSTYPAWYSJRRSZ-UHFFFAOYSA-N -1 0 191.190 0.976 10 0 ACAERM N=c1ccccn1CCC(=O)[O-] 222613068 344453609 /nfs/dbraw/zinc/45/36/09/344453609.db2.gz YWQNWHNPMCFWQA-UHFFFAOYSA-N -1 0 166.180 0.442 10 0 ACAERM CCCCCCc1n[nH]c(=O)[n-]c1=O 222891117 344455154 /nfs/dbraw/zinc/45/51/54/344455154.db2.gz UYTZJRSLMDWASR-UHFFFAOYSA-N -1 0 197.238 0.581 10 0 ACAERM Cc1cncc(C(=O)C(=O)[O-])c1 222947084 344455590 /nfs/dbraw/zinc/45/55/90/344455590.db2.gz OUJYFCAPBPAVNI-UHFFFAOYSA-N -1 0 165.148 0.657 10 0 ACAERM Cc1cncc(C(=O)C(=O)[O-])n1 222946843 344455720 /nfs/dbraw/zinc/45/57/20/344455720.db2.gz VFCJHYOITUCBKL-UHFFFAOYSA-N -1 0 166.136 0.052 10 0 ACAERM Cc1noc([C@@H]2CC[C@@H](C(=O)[O-])O2)n1 223032748 344455887 /nfs/dbraw/zinc/45/58/87/344455887.db2.gz DNSGLGQXZCZYGM-WDSKDSINSA-N -1 0 198.178 0.683 10 0 ACAERM Cc1noc([C@@H]2CC[C@H](C(=O)[O-])O2)n1 223032869 344455964 /nfs/dbraw/zinc/45/59/64/344455964.db2.gz DNSGLGQXZCZYGM-NTSWFWBYSA-N -1 0 198.178 0.683 10 0 ACAERM Cc1noc([C@H]2CC[C@@H](C(=O)[O-])O2)n1 223032802 344456014 /nfs/dbraw/zinc/45/60/14/344456014.db2.gz DNSGLGQXZCZYGM-RITPCOANSA-N -1 0 198.178 0.683 10 0 ACAERM Cc1noc([C@H]2CC[C@H](C(=O)[O-])O2)n1 223032932 344456017 /nfs/dbraw/zinc/45/60/17/344456017.db2.gz DNSGLGQXZCZYGM-PHDIDXHHSA-N -1 0 198.178 0.683 10 0 ACAERM N[C@@H](C(=O)[O-])c1ncc(Cl)s1 223069999 344456431 /nfs/dbraw/zinc/45/64/31/344456431.db2.gz TUNFSMNLAZAAMB-GSVOUGTGSA-N -1 0 192.627 0.881 10 0 ACAERM N[C@H](C(=O)[O-])c1ncc(Cl)s1 223070051 344456450 /nfs/dbraw/zinc/45/64/50/344456450.db2.gz TUNFSMNLAZAAMB-VKHMYHEASA-N -1 0 192.627 0.881 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](c2nc[nH]n2)O1 223146636 344457231 /nfs/dbraw/zinc/45/72/31/344457231.db2.gz GCSMZTUEDJLQSP-RFZPGFLSSA-N -1 0 183.167 0.109 10 0 ACAERM Cn1cnnc1[C@@H]1CC[C@H](C(=O)[O-])O1 223146826 344457276 /nfs/dbraw/zinc/45/72/76/344457276.db2.gz FXCVVHHYVGTAIZ-NTSWFWBYSA-N -1 0 197.194 0.120 10 0 ACAERM Cn1cnnc1[C@@H]1CC[C@@H](C(=O)[O-])O1 223146717 344457305 /nfs/dbraw/zinc/45/73/05/344457305.db2.gz FXCVVHHYVGTAIZ-WDSKDSINSA-N -1 0 197.194 0.120 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](c2nc[nH]n2)O1 223146475 344457379 /nfs/dbraw/zinc/45/73/79/344457379.db2.gz GCSMZTUEDJLQSP-WHFBIAKZSA-N -1 0 183.167 0.109 10 0 ACAERM Cn1cnnc1[C@H]1CC[C@H](C(=O)[O-])O1 223146894 344457386 /nfs/dbraw/zinc/45/73/86/344457386.db2.gz FXCVVHHYVGTAIZ-PHDIDXHHSA-N -1 0 197.194 0.120 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](c2nc[nH]n2)O1 223146526 344457411 /nfs/dbraw/zinc/45/74/11/344457411.db2.gz GCSMZTUEDJLQSP-CRCLSJGQSA-N -1 0 183.167 0.109 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](c2nc[nH]n2)O1 223146577 344457436 /nfs/dbraw/zinc/45/74/36/344457436.db2.gz GCSMZTUEDJLQSP-UHNVWZDZSA-N -1 0 183.167 0.109 10 0 ACAERM Cn1cnnc1[C@H]1CC[C@@H](C(=O)[O-])O1 223146774 344457572 /nfs/dbraw/zinc/45/75/72/344457572.db2.gz FXCVVHHYVGTAIZ-RITPCOANSA-N -1 0 197.194 0.120 10 0 ACAERM C[C@H]1COCCN1[C@H](C)C(=O)[O-] 223154467 344457669 /nfs/dbraw/zinc/45/76/69/344457669.db2.gz SBZTUIFXGHAYSO-NKWVEPMBSA-N -1 0 173.212 0.180 10 0 ACAERM O=C([O-])[C@@H](O)c1ncc(Cl)s1 223210357 344457971 /nfs/dbraw/zinc/45/79/71/344457971.db2.gz LZGIZWIVJCKYQH-VKHMYHEASA-N -1 0 193.611 0.915 10 0 ACAERM O=C([O-])[C@H](O)c1ncc(Cl)s1 223210403 344457996 /nfs/dbraw/zinc/45/79/96/344457996.db2.gz LZGIZWIVJCKYQH-GSVOUGTGSA-N -1 0 193.611 0.915 10 0 ACAERM C[C@H]1CO[C@H](C)CN1[C@H](C)C(=O)[O-] 223228593 344458843 /nfs/dbraw/zinc/45/88/43/344458843.db2.gz BJJFGLSFWBGWOT-XLPZGREQSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@H]1CO[C@H](C)CN1[C@@H](C)C(=O)[O-] 223228543 344458918 /nfs/dbraw/zinc/45/89/18/344458918.db2.gz BJJFGLSFWBGWOT-RNJXMRFFSA-N -1 0 187.239 0.569 10 0 ACAERM Cc1cc([O-])cnc1S(C)(=O)=O 223324259 344459507 /nfs/dbraw/zinc/45/95/07/344459507.db2.gz MPJIGXXYVCVDOH-UHFFFAOYSA-N -1 0 187.220 0.499 10 0 ACAERM O=C([O-])[C@]1(CO)CCCCO1 223646868 344461178 /nfs/dbraw/zinc/46/11/78/344461178.db2.gz CJAZNMZJDMQBKU-SSDOTTSWSA-N -1 0 160.169 0.003 10 0 ACAERM O=C([O-])C(=O)N1CCC(F)CC1 223642569 344461452 /nfs/dbraw/zinc/46/14/52/344461452.db2.gz UNUJOJRJUJPGGP-UHFFFAOYSA-N -1 0 175.159 0.032 10 0 ACAERM O=C([O-])[C@@]1(CO)CCCCO1 223646817 344461561 /nfs/dbraw/zinc/46/15/61/344461561.db2.gz CJAZNMZJDMQBKU-ZETCQYMHSA-N -1 0 160.169 0.003 10 0 ACAERM CCCOc1cc(=O)[nH]cn1 223739287 344462323 /nfs/dbraw/zinc/46/23/23/344462323.db2.gz FDGWTWSJGIIPOE-UHFFFAOYSA-N -1 0 154.169 0.559 10 0 ACAERM C[C@H]1SCC[C@]1(O)C(=O)[O-] 223865356 344464158 /nfs/dbraw/zinc/46/41/58/344464158.db2.gz DTBYDSNWRLNHTR-INEUFUBQSA-N -1 0 162.210 0.328 10 0 ACAERM C[C@@H]1SCC[C@]1(O)C(=O)[O-] 223865415 344464238 /nfs/dbraw/zinc/46/42/38/344464238.db2.gz DTBYDSNWRLNHTR-UJURSFKZSA-N -1 0 162.210 0.328 10 0 ACAERM C[C@H]1SCC[C@@]1(O)C(=O)[O-] 223865302 344464342 /nfs/dbraw/zinc/46/43/42/344464342.db2.gz DTBYDSNWRLNHTR-XINAWCOVSA-N -1 0 162.210 0.328 10 0 ACAERM Nc1cc([N+](=O)[O-])c(C(=O)[O-])cc1O 223958856 344464652 /nfs/dbraw/zinc/46/46/52/344464652.db2.gz DCUUVURAKVBFFL-UHFFFAOYSA-N -1 0 198.134 0.581 10 0 ACAERM O=C([O-])c1n[nH]c(Cl)c1F 224252418 344467564 /nfs/dbraw/zinc/46/75/64/344467564.db2.gz LJLQICONJAISMK-UHFFFAOYSA-N -1 0 164.523 0.900 10 0 ACAERM C=Cc1nc[n-]c(=O)c1F 224330558 344468085 /nfs/dbraw/zinc/46/80/85/344468085.db2.gz FBTYYBHRRRYPSQ-UHFFFAOYSA-N -1 0 140.117 0.552 10 0 ACAERM O=C([O-])[C@H]1COc2ncccc21 224619840 344470759 /nfs/dbraw/zinc/47/07/59/344470759.db2.gz BDWHVFDZURHALZ-LURJTMIESA-N -1 0 165.148 0.642 10 0 ACAERM O=C([O-])[C@@H]1COc2ncccc21 224619885 344471016 /nfs/dbraw/zinc/47/10/16/344471016.db2.gz BDWHVFDZURHALZ-ZCFIWIBFSA-N -1 0 165.148 0.642 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@H]1CCSC1 224743074 344472912 /nfs/dbraw/zinc/47/29/12/344472912.db2.gz YMHBCLFWYWPQSV-NTSWFWBYSA-N -1 0 176.237 0.839 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H]1CCSC1 224743122 344473043 /nfs/dbraw/zinc/47/30/43/344473043.db2.gz YMHBCLFWYWPQSV-WDSKDSINSA-N -1 0 176.237 0.839 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@@H]1CCSC1 224742985 344473246 /nfs/dbraw/zinc/47/32/46/344473246.db2.gz YMHBCLFWYWPQSV-PHDIDXHHSA-N -1 0 176.237 0.839 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H]1CCSC1 224743029 344473275 /nfs/dbraw/zinc/47/32/75/344473275.db2.gz YMHBCLFWYWPQSV-RITPCOANSA-N -1 0 176.237 0.839 10 0 ACAERM O=C([O-])c1cnn([C@H]2CCCOC2)c1 224899535 344473955 /nfs/dbraw/zinc/47/39/55/344473955.db2.gz BENMNXPJFRFCHN-QMMMGPOBSA-N -1 0 196.206 0.933 10 0 ACAERM O=C([O-])c1cnn([C@@H]2CCCOC2)c1 224899495 344474124 /nfs/dbraw/zinc/47/41/24/344474124.db2.gz BENMNXPJFRFCHN-MRVPVSSYSA-N -1 0 196.206 0.933 10 0 ACAERM CCOC(=O)Cc1c(C)[n-]n(C)c1=O 224907180 344474160 /nfs/dbraw/zinc/47/41/60/344474160.db2.gz QFYXWGNCFFKVCX-UHFFFAOYSA-N -1 0 198.222 0.127 10 0 ACAERM Cc1cc(OCC#N)cnc1C(=O)[O-] 224975990 344475300 /nfs/dbraw/zinc/47/53/00/344475300.db2.gz SCCSKLBJAPUJCB-UHFFFAOYSA-N -1 0 192.174 0.991 10 0 ACAERM CC[C@H](C(=O)[O-])n1ccnn1 225083070 344476104 /nfs/dbraw/zinc/47/61/04/344476104.db2.gz DPFHFGLYTYYQFG-RXMQYKEDSA-N -1 0 155.157 0.314 10 0 ACAERM CC[C@@H](C(=O)[O-])n1ccnn1 225083030 344476197 /nfs/dbraw/zinc/47/61/97/344476197.db2.gz DPFHFGLYTYYQFG-YFKPBYRVSA-N -1 0 155.157 0.314 10 0 ACAERM COc1c(N)cc(N)cc1C(=O)[O-] 225140770 344476737 /nfs/dbraw/zinc/47/67/37/344476737.db2.gz NRRDVDQYXYBNKK-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM [O-]c1cnn([C@@H]2CCCOC2)c1 225427622 344481210 /nfs/dbraw/zinc/48/12/10/344481210.db2.gz CDPKNUNHMMGSJT-SSDOTTSWSA-N -1 0 168.196 0.940 10 0 ACAERM [O-]c1cnn([C@H]2CCCOC2)c1 225427665 344481239 /nfs/dbraw/zinc/48/12/39/344481239.db2.gz CDPKNUNHMMGSJT-ZETCQYMHSA-N -1 0 168.196 0.940 10 0 ACAERM CCN1C(=O)C[C@H](C)[C@@H](C(=O)[O-])[C@@H]1C 225560121 344482743 /nfs/dbraw/zinc/48/27/43/344482743.db2.gz FHNMPMGJIRZZTL-ACLDMZEESA-N -1 0 199.250 0.964 10 0 ACAERM CCN1C(=O)C[C@H](C)[C@H](C(=O)[O-])[C@@H]1C 225560156 344483046 /nfs/dbraw/zinc/48/30/46/344483046.db2.gz FHNMPMGJIRZZTL-ZKWXMUAHSA-N -1 0 199.250 0.964 10 0 ACAERM COC(=O)[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1C(=O)[O-] 225935158 344489355 /nfs/dbraw/zinc/48/93/55/344489355.db2.gz RXZSSYSIFDFUFX-VGRMVHKJSA-N -1 0 198.218 0.906 10 0 ACAERM Cc1ccc(N)nc1C(=O)[O-] 226059924 344491598 /nfs/dbraw/zinc/49/15/98/344491598.db2.gz QAUXOXHWEABBCD-UHFFFAOYSA-N -1 0 152.153 0.670 10 0 ACAERM CN(C)c1ncc(F)cc1C(=O)[O-] 226194174 344494455 /nfs/dbraw/zinc/49/44/55/344494455.db2.gz INSJADVIXUORBQ-UHFFFAOYSA-N -1 0 184.170 0.985 10 0 ACAERM C[C@@]1(C(=O)[O-])COCCC1=O 226231131 344495689 /nfs/dbraw/zinc/49/56/89/344495689.db2.gz PVLCLLZFTHVTPJ-SSDOTTSWSA-N -1 0 158.153 0.067 10 0 ACAERM C[C@]1(C(=O)[O-])COCCC1=O 226231145 344495718 /nfs/dbraw/zinc/49/57/18/344495718.db2.gz PVLCLLZFTHVTPJ-ZETCQYMHSA-N -1 0 158.153 0.067 10 0 ACAERM C[C@@H]1C[C@H]1N1C[C@@H](C(=O)[O-])CC1=O 226268253 344497003 /nfs/dbraw/zinc/49/70/03/344497003.db2.gz LIWZPPUBZCKIAR-DSYKOEDSSA-N -1 0 183.207 0.328 10 0 ACAERM CONC(=O)c1ccc(O)cc1F 226268040 344497074 /nfs/dbraw/zinc/49/70/74/344497074.db2.gz UABVEXJFIRWZAM-UHFFFAOYSA-N -1 0 185.154 0.823 10 0 ACAERM C[C@@H]1C[C@@H]1N1C[C@@H](C(=O)[O-])CC1=O 226268234 344497116 /nfs/dbraw/zinc/49/71/16/344497116.db2.gz LIWZPPUBZCKIAR-VQVTYTSYSA-N -1 0 183.207 0.328 10 0 ACAERM C[C@@H]1OCC[C@H]1[C@@](C)(O)C(=O)[O-] 226426627 344502562 /nfs/dbraw/zinc/50/25/62/344502562.db2.gz LZBBHLRIGVEIHP-SHYZEUOFSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1OCC[C@H]1[C@@H](F)C(=O)[O-] 226422978 344502611 /nfs/dbraw/zinc/50/26/11/344502611.db2.gz GSBMEBKEBVKVEG-KVQBGUIXSA-N -1 0 162.160 0.834 10 0 ACAERM C[C@@H]1OCC[C@@H]1[C@@](C)(O)C(=O)[O-] 226426619 344502762 /nfs/dbraw/zinc/50/27/62/344502762.db2.gz LZBBHLRIGVEIHP-VMHSAVOQSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1OCC[C@@H]1[C@@H](F)C(=O)[O-] 226422967 344502860 /nfs/dbraw/zinc/50/28/60/344502860.db2.gz GSBMEBKEBVKVEG-HCWXCVPCSA-N -1 0 162.160 0.834 10 0 ACAERM Nc1cnc(NCC(=O)[O-])s1 226740022 344511242 /nfs/dbraw/zinc/51/12/42/344511242.db2.gz CPTDZJPYAYMMTP-UHFFFAOYSA-N -1 0 173.197 0.222 10 0 ACAERM C[C@H]1CCN(C(=O)C2CC2)[C@H]1C(=O)[O-] 226848517 344515384 /nfs/dbraw/zinc/51/53/84/344515384.db2.gz KJWQWQZYCWJILW-POYBYMJQSA-N -1 0 197.234 0.718 10 0 ACAERM C[C@@H]1CCN(C(=O)C2CC2)[C@@H]1C(=O)[O-] 226848495 344515433 /nfs/dbraw/zinc/51/54/33/344515433.db2.gz KJWQWQZYCWJILW-SVRRBLITSA-N -1 0 197.234 0.718 10 0 ACAERM C[C@@H]1CCN(C(=O)C2CC2)[C@H]1C(=O)[O-] 226848513 344515444 /nfs/dbraw/zinc/51/54/44/344515444.db2.gz KJWQWQZYCWJILW-HTRCEHHLSA-N -1 0 197.234 0.718 10 0 ACAERM C[C@H]1CCN(C(=O)C2CC2)[C@@H]1C(=O)[O-] 226848504 344515458 /nfs/dbraw/zinc/51/54/58/344515458.db2.gz KJWQWQZYCWJILW-XPUUQOCRSA-N -1 0 197.234 0.718 10 0 ACAERM CNC(=O)N1CC[C@@H](C)[C@H]1C(=O)[O-] 226876965 344516282 /nfs/dbraw/zinc/51/62/82/344516282.db2.gz HVJRQLNTJJRDMS-RITPCOANSA-N -1 0 186.211 0.121 10 0 ACAERM CNC(=O)N1CC[C@H](C)[C@H]1C(=O)[O-] 226876970 344516487 /nfs/dbraw/zinc/51/64/87/344516487.db2.gz HVJRQLNTJJRDMS-WDSKDSINSA-N -1 0 186.211 0.121 10 0 ACAERM CNC(=O)N1CC[C@@H](C)[C@@H]1C(=O)[O-] 226876951 344516519 /nfs/dbraw/zinc/51/65/19/344516519.db2.gz HVJRQLNTJJRDMS-PHDIDXHHSA-N -1 0 186.211 0.121 10 0 ACAERM CNC(=O)N1CC[C@H](C)[C@@H]1C(=O)[O-] 226876961 344516579 /nfs/dbraw/zinc/51/65/79/344516579.db2.gz HVJRQLNTJJRDMS-NTSWFWBYSA-N -1 0 186.211 0.121 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1[C@@H]1CCCO1 227053782 344520292 /nfs/dbraw/zinc/52/02/92/344520292.db2.gz YCNDRFSHDFNOFP-QYNIQEEDSA-N -1 0 156.181 0.886 10 0 ACAERM CCN1C(=O)C[C@H](C)[C@H](C(=O)[O-])[C@H]1C 227037677 344520463 /nfs/dbraw/zinc/52/04/63/344520463.db2.gz FHNMPMGJIRZZTL-OOZYFLPDSA-N -1 0 199.250 0.964 10 0 ACAERM CCN1C(=O)C[C@H](C)[C@@H](C(=O)[O-])[C@H]1C 227037665 344520515 /nfs/dbraw/zinc/52/05/15/344520515.db2.gz FHNMPMGJIRZZTL-LKEWCRSYSA-N -1 0 199.250 0.964 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1[C@@H]1CCCO1 227053774 344520558 /nfs/dbraw/zinc/52/05/58/344520558.db2.gz YCNDRFSHDFNOFP-XVMARJQXSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@H]1CN(/C=C/C(=O)[O-])[C@@H](C)CO1 227130596 344523699 /nfs/dbraw/zinc/52/36/99/344523699.db2.gz TZYZTNMKLRJESM-HENSLRDNSA-N -1 0 185.223 0.694 10 0 ACAERM O=C([O-])/C(F)=C\[C@@H]1CCOC1 227299207 344528193 /nfs/dbraw/zinc/52/81/93/344528193.db2.gz ULDVKKXDAPYIEP-HVPJABPFSA-N -1 0 160.144 0.961 10 0 ACAERM O=C([O-])/C(F)=C\[C@H]1CCOC1 227299215 344528198 /nfs/dbraw/zinc/52/81/98/344528198.db2.gz ULDVKKXDAPYIEP-TZIUJERQSA-N -1 0 160.144 0.961 10 0 ACAERM C[C@@H]1CCC[C@H]1[C@@H](O)C(=O)[O-] 227379102 344529863 /nfs/dbraw/zinc/52/98/63/344529863.db2.gz FROMFFZWOHZQFS-FSDSQADBSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1C[C@H]([C@@H](O)C(=O)[O-])CCO1 227379387 344529898 /nfs/dbraw/zinc/52/98/98/344529898.db2.gz OEJNBGAWQDTAMX-FSDSQADBSA-N -1 0 174.196 0.247 10 0 ACAERM CC[C@@H]1C[C@H]([C@@H](O)C(=O)[O-])CCO1 227379885 344529903 /nfs/dbraw/zinc/52/99/03/344529903.db2.gz XOWYBJAAFXSWDO-BWZBUEFSSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1CCC[C@@H]1[C@@H](O)C(=O)[O-] 227379093 344529959 /nfs/dbraw/zinc/52/99/59/344529959.db2.gz FROMFFZWOHZQFS-DSYKOEDSSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@@H]1C[C@@H]([C@@H](O)C(=O)[O-])CCO1 227379899 344529986 /nfs/dbraw/zinc/52/99/86/344529986.db2.gz XOWYBJAAFXSWDO-XLPZGREQSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1C[C@@H]([C@@H](O)C(=O)[O-])CCO1 227379401 344530110 /nfs/dbraw/zinc/53/01/10/344530110.db2.gz OEJNBGAWQDTAMX-DSYKOEDSSA-N -1 0 174.196 0.247 10 0 ACAERM Cc1nn(C)cc1N[C@H](C)C(=O)[O-] 227473402 344531033 /nfs/dbraw/zinc/53/10/33/344531033.db2.gz GZFOMTJUYCWHAJ-ZCFIWIBFSA-N -1 0 183.211 0.614 10 0 ACAERM Cc1nn(C)cc1NCC(=O)[O-] 227482377 344531602 /nfs/dbraw/zinc/53/16/02/344531602.db2.gz PFEAXSXARFXTPD-UHFFFAOYSA-N -1 0 169.184 0.225 10 0 ACAERM CN(C)C(=O)c1cc(C(=O)[O-])on1 227554175 344534514 /nfs/dbraw/zinc/53/45/14/344534514.db2.gz QBQMXDMBOWVRBS-UHFFFAOYSA-N -1 0 184.151 0.075 10 0 ACAERM COc1ccc(N)c(NCC(=O)[O-])n1 227775258 344547145 /nfs/dbraw/zinc/54/71/45/344547145.db2.gz WPVAETAPDPCHRI-UHFFFAOYSA-N -1 0 197.194 0.169 10 0 ACAERM C[C@@H]1CC([C@@H](O)C(=O)[O-])C[C@@H](C)O1 227797886 344547775 /nfs/dbraw/zinc/54/77/75/344547775.db2.gz JIAQAISUFJROML-ATRFCDNQSA-N -1 0 188.223 0.636 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCC[C@H](O)C1 227830182 344548420 /nfs/dbraw/zinc/54/84/20/344548420.db2.gz IERXNUDAULEPJQ-VJIGKBMESA-N -1 0 199.250 0.725 10 0 ACAERM COc1ncc(Cl)c(=O)[n-]1 227935750 344551291 /nfs/dbraw/zinc/55/12/91/344551291.db2.gz PRVJJVJTVJZKSV-UHFFFAOYSA-N -1 0 160.560 0.844 10 0 ACAERM CC1(NC(=O)CC(=O)[O-])CC1 228920483 344574987 /nfs/dbraw/zinc/57/49/87/344574987.db2.gz FHNQQAAGEZFRIP-UHFFFAOYSA-N -1 0 157.169 0.130 10 0 ACAERM C[C@@H](Sc1ncnn1C)C(=O)[O-] 228066232 344556535 /nfs/dbraw/zinc/55/65/35/344556535.db2.gz KSJUVTVSKNLLQI-SCSAIBSYSA-N -1 0 187.224 0.380 10 0 ACAERM C[C@H](Sc1ncnn1C)C(=O)[O-] 228066243 344556819 /nfs/dbraw/zinc/55/68/19/344556819.db2.gz KSJUVTVSKNLLQI-BYPYZUCNSA-N -1 0 187.224 0.380 10 0 ACAERM C/C=C\C(=O)N[C@@H]1CC[C@@H](C(=O)[O-])C1 228152136 344558190 /nfs/dbraw/zinc/55/81/90/344558190.db2.gz ZJSONHFJHTVISQ-OUZXLXBKSA-N -1 0 197.234 0.932 10 0 ACAERM C/C(C(=O)[O-])=C(\C)C(=O)N1CCCO1 228249321 344560793 /nfs/dbraw/zinc/56/07/93/344560793.db2.gz DJQUFBVGFMNRCZ-SREVYHEPSA-N -1 0 199.206 0.571 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCSC1 228586657 344564508 /nfs/dbraw/zinc/56/45/08/344564508.db2.gz VGRGNSGGPUCFCK-RMKMGNDCSA-N -1 0 187.264 0.927 10 0 ACAERM O=C([O-])/C=C/NC[C@H]1CCSC1 228586663 344564558 /nfs/dbraw/zinc/56/45/58/344564558.db2.gz VGRGNSGGPUCFCK-RCYFRSRISA-N -1 0 187.264 0.927 10 0 ACAERM NN=c1[n-]c(C(F)(F)F)ns1 228769465 344568020 /nfs/dbraw/zinc/56/80/20/344568020.db2.gz DMTABYFUKVVRAU-UHFFFAOYSA-N -1 0 184.146 0.843 10 0 ACAERM CC/C(=C\CON)C(=O)[O-] 228819867 344569179 /nfs/dbraw/zinc/56/91/79/344569179.db2.gz CDHIICPOWUXTOW-HWKANZROSA-N -1 0 145.158 0.298 10 0 ACAERM CNC(=O)[C@@H]1C[C@H](C)C[C@@H]1C(=O)[O-] 228875248 344572933 /nfs/dbraw/zinc/57/29/33/344572933.db2.gz QFIJIJLYIJMGBL-XVMARJQXSA-N -1 0 185.223 0.479 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])[C@H](C(=O)N(C)C)C1 228872253 344572957 /nfs/dbraw/zinc/57/29/57/344572957.db2.gz GWFVNEWBRICDBN-RNJXMRFFSA-N -1 0 199.250 0.822 10 0 ACAERM CNC(=O)[C@@H]1C[C@@H](C)C[C@@H]1C(=O)[O-] 228875227 344573084 /nfs/dbraw/zinc/57/30/84/344573084.db2.gz QFIJIJLYIJMGBL-QYNIQEEDSA-N -1 0 185.223 0.479 10 0 ACAERM CC1(n2nn[n-]c2=S)CCC1 228897184 344574089 /nfs/dbraw/zinc/57/40/89/344574089.db2.gz QOJZBHPOJKUHMR-UHFFFAOYSA-N -1 0 170.241 0.861 10 0 ACAERM CC1(n2nn[n-]c2=S)CC1 228897174 344574236 /nfs/dbraw/zinc/57/42/36/344574236.db2.gz ICAUPIPADNZSSB-UHFFFAOYSA-N -1 0 156.214 0.471 10 0 ACAERM C[C@@H](NC(=O)NC1(C)CC1)C(=O)[O-] 228901565 344574426 /nfs/dbraw/zinc/57/44/26/344574426.db2.gz YBJLUXHJBMBXNQ-RXMQYKEDSA-N -1 0 186.211 0.311 10 0 ACAERM C[C@H](NC(=O)NC1(C)CC1)C(=O)[O-] 228899613 344574614 /nfs/dbraw/zinc/57/46/14/344574614.db2.gz YBJLUXHJBMBXNQ-YFKPBYRVSA-N -1 0 186.211 0.311 10 0 ACAERM CC1(NC(=O)C2(C(=O)[O-])CC2)CCC1 228913090 344575060 /nfs/dbraw/zinc/57/50/60/344575060.db2.gz JIONNEAMRSSIAB-UHFFFAOYSA-N -1 0 197.234 0.910 10 0 ACAERM CC1(N2C(=O)[N-]C(=O)C2=O)CCC1 228911573 344575123 /nfs/dbraw/zinc/57/51/23/344575123.db2.gz SUIVXIOLCKFVJA-UHFFFAOYSA-N -1 0 182.179 0.007 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])[C@@H](C(=O)N(C)C)C1 228930912 344576411 /nfs/dbraw/zinc/57/64/11/344576411.db2.gz GWFVNEWBRICDBN-FXQIFTODSA-N -1 0 199.250 0.822 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])[C@H](C(N)=O)C1 228936118 344576899 /nfs/dbraw/zinc/57/68/99/344576899.db2.gz CGWSWVRTHOLYOF-PBXRRBTRSA-N -1 0 171.196 0.219 10 0 ACAERM C[C@@H]1C[C@H](C(N)=O)[C@@H](C(=O)[O-])C1 228936144 344576923 /nfs/dbraw/zinc/57/69/23/344576923.db2.gz CGWSWVRTHOLYOF-SRQIZXRXSA-N -1 0 171.196 0.219 10 0 ACAERM Cc1c([O-])n(C2(C)CC2)c(=O)[nH]c1=O 228954428 344577416 /nfs/dbraw/zinc/57/74/16/344577416.db2.gz GNAKWYGIJJYAOY-YFKPBYRVSA-N -1 0 196.206 0.253 10 0 ACAERM Cc1c([O-])n(C2(C)CC2)c(=O)[nH]c1=O 228954419 344577456 /nfs/dbraw/zinc/57/74/56/344577456.db2.gz GNAKWYGIJJYAOY-RXMQYKEDSA-N -1 0 196.206 0.253 10 0 ACAERM CC1(n2c([O-])cc(=O)[nH]c2=O)CCC1 228955010 344577513 /nfs/dbraw/zinc/57/75/13/344577513.db2.gz DFUTXOTVCUPWPD-UHFFFAOYSA-N -1 0 196.206 0.398 10 0 ACAERM CC1(n2c([O-])cc(=O)[nH]c2=O)CC1 228954551 344577542 /nfs/dbraw/zinc/57/75/42/344577542.db2.gz FGJRFDPCMMMGPV-UHFFFAOYSA-N -1 0 182.179 0.007 10 0 ACAERM O=CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-] 228983249 344578490 /nfs/dbraw/zinc/57/84/90/344578490.db2.gz CJERWYHGBLSPCT-BIIVOSGPSA-N -1 0 183.207 0.328 10 0 ACAERM O=CN1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-] 228983269 344578534 /nfs/dbraw/zinc/57/85/34/344578534.db2.gz CJERWYHGBLSPCT-XLPZGREQSA-N -1 0 183.207 0.328 10 0 ACAERM CC(C)=CCN1C(=O)[N-]C(=O)C1=O 229042119 344580355 /nfs/dbraw/zinc/58/03/55/344580355.db2.gz WWIGVWNWTUIAMG-UHFFFAOYSA-N -1 0 182.179 0.031 10 0 ACAERM C/C(=C/c1ccnn1C)C(=O)[O-] 229081679 344581636 /nfs/dbraw/zinc/58/16/36/344581636.db2.gz RKDABENIJFJOGN-WAYWQWQTSA-N -1 0 166.180 0.908 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N[C@H]1C[C@@H]1C 229357239 344592151 /nfs/dbraw/zinc/59/21/51/344592151.db2.gz UQOHZTNCLUTKGV-ZLUOBGJFSA-N -1 0 171.196 0.232 10 0 ACAERM CCC1(N2C(=O)[N-]C(=O)C2=O)CCC1 229534953 344601214 /nfs/dbraw/zinc/60/12/14/344601214.db2.gz NYPLSRUEZLGLCM-UHFFFAOYSA-N -1 0 196.206 0.398 10 0 ACAERM C[C@@H]1CN(/C=C/C(=O)[O-])CCC1=O 229539820 344601527 /nfs/dbraw/zinc/60/15/27/344601527.db2.gz SFFUJMMQEOIQAH-OHCKJTPYSA-N -1 0 183.207 0.496 10 0 ACAERM C[C@H]1CN(/C=C/C(=O)[O-])CCC1=O 229539831 344601570 /nfs/dbraw/zinc/60/15/70/344601570.db2.gz SFFUJMMQEOIQAH-MZTFZBDOSA-N -1 0 183.207 0.496 10 0 ACAERM Cc1cc(NC=O)c(C(=O)[O-])[nH]1 229606593 344607331 /nfs/dbraw/zinc/60/73/31/344607331.db2.gz XBXBJGWMFOPPDR-UHFFFAOYSA-N -1 0 168.152 0.590 10 0 ACAERM NC(=O)Nc1ccc(CC(=O)[O-])nc1 229636115 344608069 /nfs/dbraw/zinc/60/80/69/344608069.db2.gz YVUSZBZZFLALJK-UHFFFAOYSA-N -1 0 195.178 0.199 10 0 ACAERM O=CNc1ccc(CC(=O)[O-])nc1 229633441 344608191 /nfs/dbraw/zinc/60/81/91/344608191.db2.gz NWVOONBTFCJVNA-UHFFFAOYSA-N -1 0 180.163 0.277 10 0 ACAERM O=C([O-])c1cc([C@H]2CCOC2)[nH]n1 229668582 344610467 /nfs/dbraw/zinc/61/04/67/344610467.db2.gz GXARYQBMZUAOCH-YFKPBYRVSA-N -1 0 182.179 0.612 10 0 ACAERM O=C([O-])c1cc([C@@H]2CCOC2)[nH]n1 229668576 344610552 /nfs/dbraw/zinc/61/05/52/344610552.db2.gz GXARYQBMZUAOCH-RXMQYKEDSA-N -1 0 182.179 0.612 10 0 ACAERM O=C([O-])c1cnoc1[C@@H]1CCOC1 229679202 344611198 /nfs/dbraw/zinc/61/11/98/344611198.db2.gz FVGWWGNXCRDPON-RXMQYKEDSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])c1cc([C@@H]2CCOC2)on1 229678370 344611339 /nfs/dbraw/zinc/61/13/39/344611339.db2.gz NRXNKAVQIKAAGC-RXMQYKEDSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])c1cc([C@H]2CCOC2)on1 229678375 344611383 /nfs/dbraw/zinc/61/13/83/344611383.db2.gz NRXNKAVQIKAAGC-YFKPBYRVSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])c1cnoc1[C@H]1CCOC1 229679212 344611462 /nfs/dbraw/zinc/61/14/62/344611462.db2.gz FVGWWGNXCRDPON-YFKPBYRVSA-N -1 0 183.163 0.877 10 0 ACAERM Cn1nc(-c2cncnc2)[nH]c1=S 229808667 344616383 /nfs/dbraw/zinc/61/63/83/344616383.db2.gz BXVICWMCFBDGBI-UHFFFAOYSA-N -1 0 193.235 0.561 10 0 ACAERM CC[C@@H]1C[C@@H](C(N)=O)[C@H](C(=O)[O-])C1 229848024 344618097 /nfs/dbraw/zinc/61/80/97/344618097.db2.gz LTFGCUQGHXGHBT-FSDSQADBSA-N -1 0 185.223 0.609 10 0 ACAERM CC[C@@H]1C[C@H](C(N)=O)[C@H](C(=O)[O-])C1 229848014 344618310 /nfs/dbraw/zinc/61/83/10/344618310.db2.gz LTFGCUQGHXGHBT-DSYKOEDSSA-N -1 0 185.223 0.609 10 0 ACAERM CC1(N2CC(=O)NC2=O)CCOCC1 229923980 344620699 /nfs/dbraw/zinc/62/06/99/344620699.db2.gz GFMLQAZLHUFUGK-UHFFFAOYSA-N -1 0 198.222 0.107 10 0 ACAERM CC[C@H]1C[C@H](C(=O)[O-])[C@H](C(N)=O)C1 229965413 344621905 /nfs/dbraw/zinc/62/19/05/344621905.db2.gz LTFGCUQGHXGHBT-QYNIQEEDSA-N -1 0 185.223 0.609 10 0 ACAERM CC[C@@H]1C[C@H](C(N)=O)[C@@H](C(=O)[O-])C1 229965424 344622095 /nfs/dbraw/zinc/62/20/95/344622095.db2.gz LTFGCUQGHXGHBT-VQVTYTSYSA-N -1 0 185.223 0.609 10 0 ACAERM CC(=O)NC(=O)c1cnc(Cl)cn1 230072720 344625504 /nfs/dbraw/zinc/62/55/04/344625504.db2.gz JSVPLIOSDKWMKW-UHFFFAOYSA-N -1 0 199.597 0.406 10 0 ACAERM Cc1noc([N-][C@@H](C)c2nc[nH]n2)n1 230431439 344636294 /nfs/dbraw/zinc/63/62/94/344636294.db2.gz UOKVWQKRABBWFD-BYPYZUCNSA-N -1 0 194.198 0.669 10 0 ACAERM Cc1noc([N-][C@H](C)c2nc[nH]n2)n1 230431442 344636312 /nfs/dbraw/zinc/63/63/12/344636312.db2.gz UOKVWQKRABBWFD-SCSAIBSYSA-N -1 0 194.198 0.669 10 0 ACAERM COC1CC([N-]C(=O)C(F)(F)F)C1 230658318 344638128 /nfs/dbraw/zinc/63/81/28/344638128.db2.gz JRJDHLXJWIPTSV-UHFFFAOYSA-N -1 0 197.156 0.842 10 0 ACAERM CC1=CCCN(C(=O)C(=O)[O-])C1 230877123 344644209 /nfs/dbraw/zinc/64/42/09/344644209.db2.gz IWMCMWDXUZHNAX-UHFFFAOYSA-N -1 0 169.180 0.250 10 0 ACAERM CC1=CCCN(C(=O)[C@H](C)C(=O)[O-])C1 230878918 344644441 /nfs/dbraw/zinc/64/44/41/344644441.db2.gz BPOJZNDGTFRNRD-QMMMGPOBSA-N -1 0 197.234 0.886 10 0 ACAERM CC1=CCCN(C(=O)[C@@H](C)C(=O)[O-])C1 230878912 344644474 /nfs/dbraw/zinc/64/44/74/344644474.db2.gz BPOJZNDGTFRNRD-MRVPVSSYSA-N -1 0 197.234 0.886 10 0 ACAERM COC(C)(C)CC(=O)[N-]C#N 230940064 344645731 /nfs/dbraw/zinc/64/57/31/344645731.db2.gz WHYZKLPBOHOWJB-UHFFFAOYSA-N -1 0 156.185 0.399 10 0 ACAERM COC(C)(C)c1n[n-]c(=O)o1 230951175 344646257 /nfs/dbraw/zinc/64/62/57/344646257.db2.gz RFXPOACCDICXTM-UHFFFAOYSA-N -1 0 158.157 0.244 10 0 ACAERM CCc1nn(C)cc1[O-] 231091091 344648125 /nfs/dbraw/zinc/64/81/25/344648125.db2.gz MACUDPPAGOBZPB-UHFFFAOYSA-N -1 0 126.159 0.688 10 0 ACAERM S=c1[n-]nnn1[C@H]1CCSC1 231360108 344651882 /nfs/dbraw/zinc/65/18/82/344651882.db2.gz NQAZEYXGSJDUPP-BYPYZUCNSA-N -1 0 188.281 0.640 10 0 ACAERM CCCc1cc(=O)c(O)n[n-]1 231386498 344652811 /nfs/dbraw/zinc/65/28/11/344652811.db2.gz ILNJGQBQMUJFBM-UHFFFAOYSA-N -1 0 154.169 0.016 10 0 ACAERM CCCCc1cc(=O)c(O)n[n-]1 231390009 344652820 /nfs/dbraw/zinc/65/28/20/344652820.db2.gz PURIDFKRYZLIJI-UHFFFAOYSA-N -1 0 168.196 0.406 10 0 ACAERM CSc1cnc(N)c(C(=O)[O-])n1 231433887 344653421 /nfs/dbraw/zinc/65/34/21/344653421.db2.gz BSHYRRODPGNMMX-UHFFFAOYSA-N -1 0 185.208 0.479 10 0 ACAERM Cc1c(Cl)nc2[n-]cnn2c1=O 231645167 344655476 /nfs/dbraw/zinc/65/54/76/344655476.db2.gz DOLSRRHQYVTUJG-UHFFFAOYSA-N -1 0 184.586 0.792 10 0 ACAERM CC[C@@H](O)c1nc(=O)o[n-]1 231782393 344660615 /nfs/dbraw/zinc/66/06/15/344660615.db2.gz SMWIDORYRXIFQG-GSVOUGTGSA-N -1 0 144.130 0.219 10 0 ACAERM Cc1cnc(Cn2nn[n-]c2=S)o1 231670618 344657004 /nfs/dbraw/zinc/65/70/04/344657004.db2.gz BUKGHOHYMHSIRJ-UHFFFAOYSA-N -1 0 197.223 0.307 10 0 ACAERM CCC[C@@H](O)c1nc(=O)o[n-]1 231785514 344660565 /nfs/dbraw/zinc/66/05/65/344660565.db2.gz IEWCQEGHBIMJFK-SCSAIBSYSA-N -1 0 158.157 0.609 10 0 ACAERM O=c1nc2c(Cl)cccn2c(=O)[n-]1 231775059 344660599 /nfs/dbraw/zinc/66/05/99/344660599.db2.gz XSCFTNCLUXGNSD-UHFFFAOYSA-N -1 0 197.581 0.036 10 0 ACAERM CCC[C@H](O)c1nc(=O)o[n-]1 231785516 344660633 /nfs/dbraw/zinc/66/06/33/344660633.db2.gz IEWCQEGHBIMJFK-BYPYZUCNSA-N -1 0 158.157 0.609 10 0 ACAERM CC[C@H](O)c1nc(=O)o[n-]1 231782396 344660731 /nfs/dbraw/zinc/66/07/31/344660731.db2.gz SMWIDORYRXIFQG-VKHMYHEASA-N -1 0 144.130 0.219 10 0 ACAERM C[C@@H]1C[C@H]1CN1C[C@@H](C(=O)[O-])CC1=O 231797270 344661536 /nfs/dbraw/zinc/66/15/36/344661536.db2.gz DUSDHJLEXBUFTN-CSMHCCOUSA-N -1 0 197.234 0.576 10 0 ACAERM C[C@@H]1C[C@@H]1CN1C[C@@H](C(=O)[O-])CC1=O 231797267 344661560 /nfs/dbraw/zinc/66/15/60/344661560.db2.gz DUSDHJLEXBUFTN-PRJMDXOYSA-N -1 0 197.234 0.576 10 0 ACAERM CCc1cn2cc(C(=O)[O-])n(C)c2n1 231792962 344661649 /nfs/dbraw/zinc/66/16/49/344661649.db2.gz FKPIIDLFLGEYIX-UHFFFAOYSA-N -1 0 193.206 0.933 10 0 ACAERM O=C([N-]Cc1ncon1)C(F)(F)F 231860447 344662464 /nfs/dbraw/zinc/66/24/64/344662464.db2.gz CENNZHHPANOGNA-UHFFFAOYSA-N -1 0 195.100 0.248 10 0 ACAERM O=C([O-])C1(n2cc[nH]c2=O)CCC1 231932981 344664750 /nfs/dbraw/zinc/66/47/50/344664750.db2.gz YAMTYBBLIONYEV-UHFFFAOYSA-N -1 0 182.179 0.140 10 0 ACAERM C[C@@H]1C[C@@H]1Nc1nccc(C(=O)[O-])n1 231947901 344666938 /nfs/dbraw/zinc/66/69/38/344666938.db2.gz NYRBHVGIRIBNIY-VDTYLAMSSA-N -1 0 193.206 0.995 10 0 ACAERM CCNc1nccc(C(=O)[O-])n1 231946859 344666983 /nfs/dbraw/zinc/66/69/83/344666983.db2.gz RIFWKBWHZVRWKY-UHFFFAOYSA-N -1 0 167.168 0.607 10 0 ACAERM C[C@H]1C[C@@H]1Nc1nccc(C(=O)[O-])n1 231947903 344666994 /nfs/dbraw/zinc/66/69/94/344666994.db2.gz NYRBHVGIRIBNIY-FSPLSTOPSA-N -1 0 193.206 0.995 10 0 ACAERM Cn1ccc(C2(O)CC(C(=O)[O-])C2)n1 231968266 344667093 /nfs/dbraw/zinc/66/70/93/344667093.db2.gz IJKCYWRABXQPQI-UHFFFAOYSA-N -1 0 196.206 0.102 10 0 ACAERM Cn1ccc([C@H]2CC[C@@H]2C(=O)[O-])n1 231984470 344668629 /nfs/dbraw/zinc/66/86/29/344668629.db2.gz FPTKWVIECRWMHW-BQBZGAKWSA-N -1 0 180.207 0.998 10 0 ACAERM CC[S@](=O)/C=C/C(=O)[O-] 231989505 344668631 /nfs/dbraw/zinc/66/86/31/344668631.db2.gz DNYCFOWGUPPYQX-NWALNABHSA-N -1 0 148.183 0.353 10 0 ACAERM CC(C)S(=O)(=O)/C=C/C(=O)[O-] 231987860 344668649 /nfs/dbraw/zinc/66/86/49/344668649.db2.gz IAQZTGLKVGWGKW-ONEGZZNKSA-N -1 0 178.209 0.408 10 0 ACAERM Cn1ccc([C@@H]2CC[C@@H]2C(=O)[O-])n1 231984467 344668792 /nfs/dbraw/zinc/66/87/92/344668792.db2.gz FPTKWVIECRWMHW-RQJHMYQMSA-N -1 0 180.207 0.998 10 0 ACAERM Cn1ccc([C@H]2CC[C@H]2C(=O)[O-])n1 231984476 344668802 /nfs/dbraw/zinc/66/88/02/344668802.db2.gz FPTKWVIECRWMHW-NKWVEPMBSA-N -1 0 180.207 0.998 10 0 ACAERM CC(C)[S@](=O)/C=C/C(=O)[O-] 231989814 344668819 /nfs/dbraw/zinc/66/88/19/344668819.db2.gz RKEYXHZZKTXYLQ-HMDXOVGESA-N -1 0 162.210 0.742 10 0 ACAERM Cc1cncc(-n2nn[n-]c2=S)c1 232079348 344671192 /nfs/dbraw/zinc/67/11/92/344671192.db2.gz DIPAKSDOKHPRMS-UHFFFAOYSA-N -1 0 193.235 0.654 10 0 ACAERM Cc1cncc(NC(=O)C(=O)[O-])c1 232080701 344671259 /nfs/dbraw/zinc/67/12/59/344671259.db2.gz LLJZUMFTMVFPIF-UHFFFAOYSA-N -1 0 180.163 0.413 10 0 ACAERM O=C([O-])CC(=O)Nc1ccncc1F 232112129 344672331 /nfs/dbraw/zinc/67/23/31/344672331.db2.gz KBHYRSVHEUMREV-UHFFFAOYSA-N -1 0 198.153 0.634 10 0 ACAERM O=C([O-])C(=O)Nc1ccncc1F 232111391 344672660 /nfs/dbraw/zinc/67/26/60/344672660.db2.gz XLZUIBVYIPFQCA-UHFFFAOYSA-N -1 0 184.126 0.244 10 0 ACAERM O=c1[n-]nc(CC2CCC2)o1 232173880 344673060 /nfs/dbraw/zinc/67/30/60/344673060.db2.gz QVIQGMOIPQQYHS-UHFFFAOYSA-N -1 0 154.169 0.706 10 0 ACAERM C[C@@H](Nc1cnns1)C(=O)[O-] 232292278 344674770 /nfs/dbraw/zinc/67/47/70/344674770.db2.gz ILJODJWSMUPFPJ-GSVOUGTGSA-N -1 0 173.197 0.423 10 0 ACAERM C[C@H](Nc1cnns1)C(=O)[O-] 232292279 344674788 /nfs/dbraw/zinc/67/47/88/344674788.db2.gz ILJODJWSMUPFPJ-VKHMYHEASA-N -1 0 173.197 0.423 10 0 ACAERM N#C[N-]C(=O)NCc1ccccc1 232309106 344675237 /nfs/dbraw/zinc/67/52/37/344675237.db2.gz BQQYNABYKRDIBL-UHFFFAOYSA-N -1 0 175.191 0.967 10 0 ACAERM N#CNC(=O)c1ccc([O-])cc1F 232386691 344675817 /nfs/dbraw/zinc/67/58/17/344675817.db2.gz RZKDNITWDOPUGF-UHFFFAOYSA-N -1 0 180.138 0.742 10 0 ACAERM CC[C@H](C)N/C=C/C(=O)[O-] 232425189 344676180 /nfs/dbraw/zinc/67/61/80/344676180.db2.gz CVXIFQXCQMPZAB-OVCGOVNKSA-N -1 0 143.186 0.973 10 0 ACAERM CC[C@@H](C)N/C=C/C(=O)[O-] 232425187 344676300 /nfs/dbraw/zinc/67/63/00/344676300.db2.gz CVXIFQXCQMPZAB-BMMSZFGTSA-N -1 0 143.186 0.973 10 0 ACAERM N#CNC(=O)c1c([O-])cccc1O 232435722 344676321 /nfs/dbraw/zinc/67/63/21/344676321.db2.gz HSEVUHJDHDBCLO-UHFFFAOYSA-N -1 0 178.147 0.309 10 0 ACAERM O=C([O-])/C=C/NCC1CC1 232425656 344676433 /nfs/dbraw/zinc/67/64/33/344676433.db2.gz KKKADZQVQFSWAR-ONEGZZNKSA-N -1 0 141.170 0.584 10 0 ACAERM CC(C)CN/C=C/C(=O)[O-] 232425314 344676570 /nfs/dbraw/zinc/67/65/70/344676570.db2.gz BQYZQAPMSZSGID-ONEGZZNKSA-N -1 0 143.186 0.830 10 0 ACAERM O=C([O-])/C=C/NCC1CCC1 232448312 344676906 /nfs/dbraw/zinc/67/69/06/344676906.db2.gz FFGCMBAGEXRWTB-SNAWJCMRSA-N -1 0 155.197 0.974 10 0 ACAERM O=C([O-])C=CNCC(F)(F)F 232440599 344677001 /nfs/dbraw/zinc/67/70/01/344677001.db2.gz FBGWFKMTWBFXRY-OWOJBTEDSA-N -1 0 169.102 0.737 10 0 ACAERM CC(C)(C)ONC=CC(=O)[O-] 232506586 344680578 /nfs/dbraw/zinc/68/05/78/344680578.db2.gz OHDWEVFCDKCFMG-SNAWJCMRSA-N -1 0 159.185 0.904 10 0 ACAERM CC(C)(CNO)C(=O)[O-] 232526857 344680885 /nfs/dbraw/zinc/68/08/85/344680885.db2.gz OVKDSMAAOORGMT-UHFFFAOYSA-N -1 0 133.147 0.076 10 0 ACAERM CC(C)C1CC(NC=O)(C(=O)[O-])C1 232557617 344682635 /nfs/dbraw/zinc/68/26/35/344682635.db2.gz BAVZFZCYQUSXRC-UHFFFAOYSA-N -1 0 185.223 0.622 10 0 ACAERM COC1CC(CC(=O)[O-])C1 234637737 344724558 /nfs/dbraw/zinc/72/45/58/344724558.db2.gz GJDOHSXKPHZCBQ-UHFFFAOYSA-N -1 0 144.170 0.886 10 0 ACAERM CC(C)C[C@@](C)(O)S(=O)(=O)[O-] 232610403 344685660 /nfs/dbraw/zinc/68/56/60/344685660.db2.gz PIUKWAWMSRJITJ-LURJTMIESA-N -1 0 182.241 0.629 10 0 ACAERM CC(C)C[C@](C)(O)S(=O)(=O)[O-] 232620625 344685855 /nfs/dbraw/zinc/68/58/55/344685855.db2.gz PIUKWAWMSRJITJ-ZCFIWIBFSA-N -1 0 182.241 0.629 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])CCN(C=O)C1 232779584 344689826 /nfs/dbraw/zinc/68/98/26/344689826.db2.gz WEPCAEWWEASLLS-VIFPVBQESA-N -1 0 185.223 0.576 10 0 ACAERM CC(C)[C@@]1(C(=O)[O-])CCN(C=O)C1 232779479 344689861 /nfs/dbraw/zinc/68/98/61/344689861.db2.gz WEPCAEWWEASLLS-SECBINFHSA-N -1 0 185.223 0.576 10 0 ACAERM CC1(CN/C=C/C(=O)[O-])CC1 232782044 344689873 /nfs/dbraw/zinc/68/98/73/344689873.db2.gz MBURIENHDNAZAT-GORDUTHDSA-N -1 0 155.197 0.974 10 0 ACAERM CC1(C)C[C@@H]1N/C=C/C(=O)[O-] 232779117 344689902 /nfs/dbraw/zinc/68/99/02/344689902.db2.gz GNCIHEKPTKUNSP-YUDCMIJISA-N -1 0 155.197 0.973 10 0 ACAERM CC1(CN/C=C/C(=O)[O-])CCOCC1 232782292 344689907 /nfs/dbraw/zinc/68/99/07/344689907.db2.gz UIIWIRRXVMRTMA-GORDUTHDSA-N -1 0 199.250 0.991 10 0 ACAERM CC1(C)[C@@H](O)C[C@H]1N/C=C/C(=O)[O-] 232778703 344689919 /nfs/dbraw/zinc/68/99/19/344689919.db2.gz TVQIXECMQCLGSX-OHUBKANTSA-N -1 0 185.223 0.334 10 0 ACAERM CC1CC(N/C=C/C(=O)[O-])C1 232781561 344689966 /nfs/dbraw/zinc/68/99/66/344689966.db2.gz XLKIARUFUVSSIE-NSCUHMNNSA-N -1 0 155.197 0.973 10 0 ACAERM CC1(C)[C@H](O)C[C@H]1N/C=C/C(=O)[O-] 232777605 344689996 /nfs/dbraw/zinc/68/99/96/344689996.db2.gz TVQIXECMQCLGSX-KYNVUQBWSA-N -1 0 185.223 0.334 10 0 ACAERM CC1CC([C@H](O)C(=O)[O-])C1 232790306 344690334 /nfs/dbraw/zinc/69/03/34/344690334.db2.gz ANYKTYISVPVXPS-WRVKLSGPSA-N -1 0 144.170 0.478 10 0 ACAERM CC(C)[C@@]1(C(=O)[O-])COCCC1=O 232784737 344690456 /nfs/dbraw/zinc/69/04/56/344690456.db2.gz LBFGVXWGKSECLU-VIFPVBQESA-N -1 0 186.207 0.703 10 0 ACAERM CC1CC([C@@H](O)C(=O)[O-])C1 232790053 344690495 /nfs/dbraw/zinc/69/04/95/344690495.db2.gz ANYKTYISVPVXPS-JMMWHDCWSA-N -1 0 144.170 0.478 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])COCCC1=O 232784986 344690504 /nfs/dbraw/zinc/69/05/04/344690504.db2.gz LBFGVXWGKSECLU-SECBINFHSA-N -1 0 186.207 0.703 10 0 ACAERM CC1CC([C@](C)(O)C(=O)[O-])C1 232790345 344690521 /nfs/dbraw/zinc/69/05/21/344690521.db2.gz ZJMKXSHTOLCVMH-QIECLKSESA-N -1 0 158.197 0.868 10 0 ACAERM CC1CC([C@@](C)(O)C(=O)[O-])C1 232790108 344690531 /nfs/dbraw/zinc/69/05/31/344690531.db2.gz ZJMKXSHTOLCVMH-NPWHJSNTSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)n1cc(-c2noc(=O)[n-]2)cn1 232790335 344690544 /nfs/dbraw/zinc/69/05/44/344690544.db2.gz XOKRHPYXAQJICL-UHFFFAOYSA-N -1 0 194.194 0.807 10 0 ACAERM CC(=O)NC1(C(=O)[O-])CC(C)C1 232783072 344690578 /nfs/dbraw/zinc/69/05/78/344690578.db2.gz QUJCYAPXFKEQKM-UHFFFAOYSA-N -1 0 171.196 0.376 10 0 ACAERM CC1CC2(CC(=O)N[C@H]2C(=O)[O-])C1 232792294 344690765 /nfs/dbraw/zinc/69/07/65/344690765.db2.gz QEDOVRZJGSUSNW-JWHAPHLESA-N -1 0 183.207 0.376 10 0 ACAERM CC1CC2(CC(=O)N[C@@H]2C(=O)[O-])C1 232792125 344690871 /nfs/dbraw/zinc/69/08/71/344690871.db2.gz QEDOVRZJGSUSNW-HUASBAKNSA-N -1 0 183.207 0.376 10 0 ACAERM CC1(C)[C@@H](N/C=C/C(=O)[O-])C[C@H]1O 232815962 344692382 /nfs/dbraw/zinc/69/23/82/344692382.db2.gz TVQIXECMQCLGSX-HKFDCFJWSA-N -1 0 185.223 0.334 10 0 ACAERM CC(C)n1cc([C@@H](O)C(=O)[O-])cn1 232814148 344692418 /nfs/dbraw/zinc/69/24/18/344692418.db2.gz RMJTZHVPABNUOP-SSDOTTSWSA-N -1 0 184.195 0.582 10 0 ACAERM CC(C)n1cc([C@H](O)C(=O)[O-])cn1 232820860 344692647 /nfs/dbraw/zinc/69/26/47/344692647.db2.gz RMJTZHVPABNUOP-ZETCQYMHSA-N -1 0 184.195 0.582 10 0 ACAERM CC1(C)C[C@H]1c1nc(N)nc(=O)[n-]1 232821862 344692729 /nfs/dbraw/zinc/69/27/29/344692729.db2.gz DDMHOMVUTLVFKE-BYPYZUCNSA-N -1 0 180.211 0.261 10 0 ACAERM CC1CC(N2CCOC[C@H]2C(=O)[O-])C1 232818104 344692900 /nfs/dbraw/zinc/69/29/00/344692900.db2.gz KKCFQZQMSRRHJD-HACHORDNSA-N -1 0 199.250 0.570 10 0 ACAERM CC1(C)C[C@H]1c1n[nH]c(=O)[n-]1 232820185 344693011 /nfs/dbraw/zinc/69/30/11/344693011.db2.gz XNAQMFRAOPTTOC-BYPYZUCNSA-N -1 0 153.185 0.612 10 0 ACAERM CC1(N/C=C/C(=O)[O-])CC1 232822905 344693316 /nfs/dbraw/zinc/69/33/16/344693316.db2.gz ANLFHEVENHLABJ-GORDUTHDSA-N -1 0 141.170 0.727 10 0 ACAERM CC1(N/C=C/C(=O)[O-])CCOCC1 232823118 344693430 /nfs/dbraw/zinc/69/34/30/344693430.db2.gz PTJHMIQGCYLTTI-GORDUTHDSA-N -1 0 185.223 0.743 10 0 ACAERM CC1(C)C[C@H]1c1nc(=O)o[n-]1 232832521 344694011 /nfs/dbraw/zinc/69/40/11/344694011.db2.gz WPTSPEVTNLNGBS-BYPYZUCNSA-N -1 0 154.169 0.876 10 0 ACAERM CC1(C)C[C@H]1c1noc(=NN)[n-]1 232835940 344694043 /nfs/dbraw/zinc/69/40/43/344694043.db2.gz PMPAPMUOPLHVJC-BYPYZUCNSA-N -1 0 168.200 0.869 10 0 ACAERM CC1(Cn2nn[n-]c2=S)CC1 232859293 344695203 /nfs/dbraw/zinc/69/52/03/344695203.db2.gz DZSMNJHYSUWKKN-UHFFFAOYSA-N -1 0 170.241 0.762 10 0 ACAERM CC1(C)C[C@@H]1c1nc(N)nc(=O)[n-]1 232860846 344695238 /nfs/dbraw/zinc/69/52/38/344695238.db2.gz DDMHOMVUTLVFKE-SCSAIBSYSA-N -1 0 180.211 0.261 10 0 ACAERM CC1(C)C[C@@H]1c1n[nH]c(=O)[n-]1 232859937 344695344 /nfs/dbraw/zinc/69/53/44/344695344.db2.gz XNAQMFRAOPTTOC-SCSAIBSYSA-N -1 0 153.185 0.612 10 0 ACAERM CC1(C)C[C@@H]1c1noc(=NN)[n-]1 232869090 344696265 /nfs/dbraw/zinc/69/62/65/344696265.db2.gz PMPAPMUOPLHVJC-SCSAIBSYSA-N -1 0 168.200 0.869 10 0 ACAERM CC1(C)[C@@H](O)C[C@@H]1N/C=C/C(=O)[O-] 232915568 344696912 /nfs/dbraw/zinc/69/69/12/344696912.db2.gz TVQIXECMQCLGSX-FWDZIHJBSA-N -1 0 185.223 0.334 10 0 ACAERM CCCn1[n-]c2c(c1=O)COCC2 233036855 344699377 /nfs/dbraw/zinc/69/93/77/344699377.db2.gz HPPKFAPYMCSAEL-SSDOTTSWSA-N -1 0 182.223 0.631 10 0 ACAERM CCCn1[n-]c2c(c1=O)COCC2 233036834 344699476 /nfs/dbraw/zinc/69/94/76/344699476.db2.gz HPPKFAPYMCSAEL-ZETCQYMHSA-N -1 0 182.223 0.631 10 0 ACAERM CCC[C@@]1(C(=O)[O-])COCCC1=O 233317171 344700803 /nfs/dbraw/zinc/70/08/03/344700803.db2.gz YLAZOPGMMWRBGW-SECBINFHSA-N -1 0 186.207 0.847 10 0 ACAERM CCC[C@]1(C(=O)[O-])COCCC1=O 233361904 344701039 /nfs/dbraw/zinc/70/10/39/344701039.db2.gz YLAZOPGMMWRBGW-VIFPVBQESA-N -1 0 186.207 0.847 10 0 ACAERM CCC[C@H]1C[C@@H]1N1C(=O)[N-]C(=O)C1=O 233452024 344702180 /nfs/dbraw/zinc/70/21/80/344702180.db2.gz HQIVEHMGVCRIHV-WDSKDSINSA-N -1 0 196.206 0.253 10 0 ACAERM CCNC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C1 233488681 344702680 /nfs/dbraw/zinc/70/26/80/344702680.db2.gz LADSURTXOVCPLC-RNFRBKRXSA-N -1 0 185.223 0.623 10 0 ACAERM CCOC1CC(O)(C(=O)[O-])C1 233730859 344703954 /nfs/dbraw/zinc/70/39/54/344703954.db2.gz MERDHUMRMYDRQL-UHFFFAOYSA-N -1 0 160.169 0.001 10 0 ACAERM CCOCCn1cnc(C(=O)[O-])c1 233760528 344704433 /nfs/dbraw/zinc/70/44/33/344704433.db2.gz FIBXNXJORGZYGJ-UHFFFAOYSA-N -1 0 184.195 0.618 10 0 ACAERM CCS(=O)(=O)[N-]c1nnc(C)o1 233821663 344704752 /nfs/dbraw/zinc/70/47/52/344704752.db2.gz DBSQLAMCHVDUGY-UHFFFAOYSA-N -1 0 191.212 0.140 10 0 ACAERM CCS(=O)(=O)[N-]c1nc(C)no1 233821574 344704882 /nfs/dbraw/zinc/70/48/82/344704882.db2.gz LMTNEECTEWRAPF-UHFFFAOYSA-N -1 0 191.212 0.140 10 0 ACAERM CC[C@@H]1CC[C@@](O)(S(=O)(=O)[O-])C1 233912852 344706320 /nfs/dbraw/zinc/70/63/20/344706320.db2.gz KPHQECFYEHWHKX-RNFRBKRXSA-N -1 0 194.252 0.773 10 0 ACAERM CC[C@@H]1C[C@H]1n1nn[n-]c1=S 233927117 344707105 /nfs/dbraw/zinc/70/71/05/344707105.db2.gz WSEUHUYOHVIHCD-RFZPGFLSSA-N -1 0 170.241 0.933 10 0 ACAERM CC[C@@H]1C[C@@H]1N/C=C/C(=O)[O-] 233928894 344707637 /nfs/dbraw/zinc/70/76/37/344707637.db2.gz HHMYAESSHUYEAM-OHUBKANTSA-N -1 0 155.197 0.973 10 0 ACAERM CC[C@@H]1C[C@@H]1n1nn[n-]c1=S 233927918 344707785 /nfs/dbraw/zinc/70/77/85/344707785.db2.gz WSEUHUYOHVIHCD-UHNVWZDZSA-N -1 0 170.241 0.933 10 0 ACAERM CC[C@@H]1C[C@H]1N/C=C/C(=O)[O-] 233934359 344708151 /nfs/dbraw/zinc/70/81/51/344708151.db2.gz HHMYAESSHUYEAM-KYNVUQBWSA-N -1 0 155.197 0.973 10 0 ACAERM CC[C@@H]1OCC[C@H]1c1n[n-]c(=O)o1 233968270 344709120 /nfs/dbraw/zinc/70/91/20/344709120.db2.gz YXZSOYLAKVQPSV-RITPCOANSA-N -1 0 184.195 0.645 10 0 ACAERM CC[C@H]1C[C@@H]1N/C=C/C(=O)[O-] 234061996 344711774 /nfs/dbraw/zinc/71/17/74/344711774.db2.gz HHMYAESSHUYEAM-FWDZIHJBSA-N -1 0 155.197 0.973 10 0 ACAERM CC[C@](O)(C(C)C)S(=O)(=O)[O-] 234087511 344712065 /nfs/dbraw/zinc/71/20/65/344712065.db2.gz LTRJHTTZMPHCFY-ZCFIWIBFSA-N -1 0 182.241 0.629 10 0 ACAERM CC[C@]1(C(=O)[O-])COCCC1=O 234106507 344712389 /nfs/dbraw/zinc/71/23/89/344712389.db2.gz YKDJIHYOOLRPKT-QMMMGPOBSA-N -1 0 172.180 0.457 10 0 ACAERM CC[C@H]1CC[C@@](O)(S(=O)(=O)[O-])C1 234094389 344712375 /nfs/dbraw/zinc/71/23/75/344712375.db2.gz KPHQECFYEHWHKX-NKWVEPMBSA-N -1 0 194.252 0.773 10 0 ACAERM CC[C@H]1OCC[C@@H]1c1n[n-]c(=O)o1 234105085 344712382 /nfs/dbraw/zinc/71/23/82/344712382.db2.gz YXZSOYLAKVQPSV-NTSWFWBYSA-N -1 0 184.195 0.645 10 0 ACAERM CC[C@H]1CC[C@](O)(S(=O)(=O)[O-])C1 234092921 344712422 /nfs/dbraw/zinc/71/24/22/344712422.db2.gz KPHQECFYEHWHKX-BQBZGAKWSA-N -1 0 194.252 0.773 10 0 ACAERM CC[C@H]1OCC[C@H]1c1n[n-]c(=O)o1 234124163 344713221 /nfs/dbraw/zinc/71/32/21/344713221.db2.gz YXZSOYLAKVQPSV-PHDIDXHHSA-N -1 0 184.195 0.645 10 0 ACAERM CCc1ncnc(CC(=O)[O-])c1F 234159514 344714235 /nfs/dbraw/zinc/71/42/35/344714235.db2.gz TUOBFKOVWHIEBK-UHFFFAOYSA-N -1 0 184.170 0.805 10 0 ACAERM CC[C@H]1C[C@@H]1n1nn[n-]c1=S 234172864 344714313 /nfs/dbraw/zinc/71/43/13/344714313.db2.gz WSEUHUYOHVIHCD-WHFBIAKZSA-N -1 0 170.241 0.933 10 0 ACAERM CC[C@H]1C[C@H]1n1nn[n-]c1=S 234157879 344714536 /nfs/dbraw/zinc/71/45/36/344714536.db2.gz WSEUHUYOHVIHCD-CRCLSJGQSA-N -1 0 170.241 0.933 10 0 ACAERM CCc1nc2c(c(=O)[nH]1)COCC2 234226758 344715617 /nfs/dbraw/zinc/71/56/17/344715617.db2.gz VCBLJTJIRFIVKR-UHFFFAOYSA-N -1 0 180.207 0.405 10 0 ACAERM COC1(C(=O)[O-])CC(C)C1 234574082 344723498 /nfs/dbraw/zinc/72/34/98/344723498.db2.gz BSKLUKABMMZNPY-UHFFFAOYSA-N -1 0 144.170 0.886 10 0 ACAERM COC1CC([C@@H](F)C(=O)[O-])C1 234674989 344725035 /nfs/dbraw/zinc/72/50/35/344725035.db2.gz PEIFSFXCNJOUHI-JMMWHDCWSA-N -1 0 162.160 0.834 10 0 ACAERM COC1CC(OC)(C(=O)[O-])C1 234673993 344725062 /nfs/dbraw/zinc/72/50/62/344725062.db2.gz ZZIWFDHVKVHDDN-UHFFFAOYSA-N -1 0 160.169 0.265 10 0 ACAERM COC1CC([C@H](F)C(=O)[O-])C1 234675514 344725163 /nfs/dbraw/zinc/72/51/63/344725163.db2.gz PEIFSFXCNJOUHI-WRVKLSGPSA-N -1 0 162.160 0.834 10 0 ACAERM CON[C@@H]1CC[C@@H]1C(=O)[O-] 234747491 344726112 /nfs/dbraw/zinc/72/61/12/344726112.db2.gz ZFDRHCCWRMRGCB-CRCLSJGQSA-N -1 0 145.158 0.001 10 0 ACAERM CON[C@@H]1CC[C@H]1C(=O)[O-] 234747528 344726223 /nfs/dbraw/zinc/72/62/23/344726223.db2.gz ZFDRHCCWRMRGCB-RFZPGFLSSA-N -1 0 145.158 0.001 10 0 ACAERM CONC(=O)[C@@H]1CC[C@H](C(=O)[O-])C1 234733263 344726237 /nfs/dbraw/zinc/72/62/37/344726237.db2.gz FFTQAHDDGWRKFM-RITPCOANSA-N -1 0 187.195 0.165 10 0 ACAERM CO[C@@H]1CCC[C@@](O)(C(=O)[O-])C1 234759197 344726557 /nfs/dbraw/zinc/72/65/57/344726557.db2.gz GBAOPNPIBRWWFZ-SVRRBLITSA-N -1 0 174.196 0.391 10 0 ACAERM CON[C@H]1CC[C@@H]1C(=O)[O-] 234750327 344726633 /nfs/dbraw/zinc/72/66/33/344726633.db2.gz ZFDRHCCWRMRGCB-WHFBIAKZSA-N -1 0 145.158 0.001 10 0 ACAERM CON[C@H]1CC[C@H]1C(=O)[O-] 234750366 344726635 /nfs/dbraw/zinc/72/66/35/344726635.db2.gz ZFDRHCCWRMRGCB-UHNVWZDZSA-N -1 0 145.158 0.001 10 0 ACAERM CO[C@H]1CCC[C@](O)(C(=O)[O-])C1 234772075 344727183 /nfs/dbraw/zinc/72/71/83/344727183.db2.gz GBAOPNPIBRWWFZ-POYBYMJQSA-N -1 0 174.196 0.391 10 0 ACAERM CO[C@H]1CCC[C@@](O)(C(=O)[O-])C1 234790117 344727593 /nfs/dbraw/zinc/72/75/93/344727593.db2.gz GBAOPNPIBRWWFZ-XPUUQOCRSA-N -1 0 174.196 0.391 10 0 ACAERM CO[C@@H]1CCC[C@](O)(C(=O)[O-])C1 234802796 344727723 /nfs/dbraw/zinc/72/77/23/344727723.db2.gz GBAOPNPIBRWWFZ-HTRCEHHLSA-N -1 0 174.196 0.391 10 0 ACAERM CO[C@]1(C(=O)[O-])CCS[C@@H]1C 234799586 344727969 /nfs/dbraw/zinc/72/79/69/344727969.db2.gz ODXQQQPKIWGJEP-IYSWYEEDSA-N -1 0 176.237 0.982 10 0 ACAERM CO[C@@H]1CCCC[C@]1(O)C(=O)[O-] 234810093 344728397 /nfs/dbraw/zinc/72/83/97/344728397.db2.gz MBCHZSDZMKMNAK-HTRCEHHLSA-N -1 0 174.196 0.391 10 0 ACAERM CO[C@H]1CCCC[C@@]1(O)C(=O)[O-] 234808389 344728406 /nfs/dbraw/zinc/72/84/06/344728406.db2.gz MBCHZSDZMKMNAK-XPUUQOCRSA-N -1 0 174.196 0.391 10 0 ACAERM COC1CC(n2nn[n-]c2=S)C1 234813376 344728487 /nfs/dbraw/zinc/72/84/87/344728487.db2.gz GCPOEBDPFKBOLF-UHFFFAOYSA-N -1 0 186.240 0.312 10 0 ACAERM CO[C@H]1CCCC[C@]1(O)C(=O)[O-] 234868500 344729658 /nfs/dbraw/zinc/72/96/58/344729658.db2.gz MBCHZSDZMKMNAK-POYBYMJQSA-N -1 0 174.196 0.391 10 0 ACAERM COc1nc(C(C)C)[n-]c(=O)n1 234899336 344730133 /nfs/dbraw/zinc/73/01/33/344730133.db2.gz AUVOGQXDMCHGKA-UHFFFAOYSA-N -1 0 169.184 0.297 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCS[C@H]1C 234943054 344730634 /nfs/dbraw/zinc/73/06/34/344730634.db2.gz ODXQQQPKIWGJEP-FSPLSTOPSA-N -1 0 176.237 0.982 10 0 ACAERM COc1cccc(-c2nc(=O)o[n-]2)n1 235003213 344731376 /nfs/dbraw/zinc/73/13/76/344731376.db2.gz XXXDTBSFGSBMLH-UHFFFAOYSA-N -1 0 193.162 0.434 10 0 ACAERM COc1nc(C2CC2)[n-]c(=O)n1 234989580 344731485 /nfs/dbraw/zinc/73/14/85/344731485.db2.gz HOGINVFFVYFLDS-UHFFFAOYSA-N -1 0 167.168 0.051 10 0 ACAERM Cc1cnnc([C@@H](C)C(=O)[O-])c1 235087922 344733002 /nfs/dbraw/zinc/73/30/02/344733002.db2.gz HHANOTSJCSPZBC-ZCFIWIBFSA-N -1 0 166.180 0.973 10 0 ACAERM CSc1cc(NCC(=O)[O-])ncn1 235090219 344733084 /nfs/dbraw/zinc/73/30/84/344733084.db2.gz LJZCPLYVZXPSEY-UHFFFAOYSA-N -1 0 199.235 0.695 10 0 ACAERM C[C@@H](NO)[C@@H](C)C(=O)[O-] 235208903 344735478 /nfs/dbraw/zinc/73/54/78/344735478.db2.gz XZGZDFVUUHAOJV-QWWZWVQMSA-N -1 0 133.147 0.074 10 0 ACAERM C[C@@H](N/C=C/C(=O)[O-])C1CC1 235204524 344735598 /nfs/dbraw/zinc/73/55/98/344735598.db2.gz ZXIOUIHISZHNLF-BMMSZFGTSA-N -1 0 155.197 0.973 10 0 ACAERM C[C@@H](N/C=C/C(=O)[O-])C1CCOCC1 235204756 344735746 /nfs/dbraw/zinc/73/57/46/344735746.db2.gz KLKAAEZFIOPHBW-IBDUZEINSA-N -1 0 199.250 0.989 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)NO 235208935 344736155 /nfs/dbraw/zinc/73/61/55/344736155.db2.gz XZGZDFVUUHAOJV-IUYQGCFVSA-N -1 0 133.147 0.074 10 0 ACAERM Cc1ncnc(N[C@H](C)C(=O)[O-])c1F 235213797 344736256 /nfs/dbraw/zinc/73/62/56/344736256.db2.gz GRBOEEAHLGYSQW-RXMQYKEDSA-N -1 0 199.185 0.809 10 0 ACAERM Cc1noc([N-][C@H](C)C(=O)N(C)C)n1 235275507 344739831 /nfs/dbraw/zinc/73/98/31/344739831.db2.gz GZDMEZAPXQVDFB-RXMQYKEDSA-N -1 0 198.226 0.267 10 0 ACAERM C[C@@H]1CCCN(C=O)[C@H]1C(=O)[O-] 235284866 344740227 /nfs/dbraw/zinc/74/02/27/344740227.db2.gz PZQMACXHMVETLX-RNFRBKRXSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1CCNc2nc(C(=O)[O-])nn21 235290353 344740942 /nfs/dbraw/zinc/74/09/42/344740942.db2.gz CSUBPQUTMOYDJM-SCSAIBSYSA-N -1 0 182.183 0.353 10 0 ACAERM C[C@@H]1C[C@@H]1N/C=C/C(=O)[O-] 235291188 344741499 /nfs/dbraw/zinc/74/14/99/344741499.db2.gz XQYRXWKUACJNLW-QQTLEDFYSA-N -1 0 141.170 0.583 10 0 ACAERM C[C@@H]1C[C@H]1CN/C=C/C(=O)[O-] 235297888 344741866 /nfs/dbraw/zinc/74/18/66/344741866.db2.gz MPBWNTOVTLRXKL-DIZYNNQWSA-N -1 0 155.197 0.830 10 0 ACAERM C[C@@H]1C[C@H]1N/C=C/C(=O)[O-] 235316514 344742806 /nfs/dbraw/zinc/74/28/06/344742806.db2.gz XQYRXWKUACJNLW-SRGUAZEISA-N -1 0 141.170 0.583 10 0 ACAERM CC(=O)N1CC[C@H](C(=O)[O-])C[C@H]1C 235334839 344744201 /nfs/dbraw/zinc/74/42/01/344744201.db2.gz VMFATJGSTXDHIP-SVRRBLITSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CCN1C(N)=O 235334894 344744233 /nfs/dbraw/zinc/74/42/33/344744233.db2.gz UKAISXCSMQTBDK-RITPCOANSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CCN1C=O 235336026 344744258 /nfs/dbraw/zinc/74/42/58/344744258.db2.gz CUZVQBHRTOOMBQ-RQJHMYQMSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1OCC[C@@H]1N/C=C/C(=O)[O-] 235338509 344744267 /nfs/dbraw/zinc/74/42/67/344744267.db2.gz XVTMIPWDCSKIQN-DBWDCJMFSA-N -1 0 171.196 0.352 10 0 ACAERM C[C@@H]1SCC[C@@]1(NC=O)C(=O)[O-] 235343333 344744505 /nfs/dbraw/zinc/74/45/05/344744505.db2.gz SINGYNOGVZEWLI-FSPLSTOPSA-N -1 0 189.236 0.081 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CCN1C(N)=O 235351231 344745020 /nfs/dbraw/zinc/74/50/20/344745020.db2.gz UKAISXCSMQTBDK-PHDIDXHHSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@@H]1SCC[C@@]1(O)S(=O)(=O)[O-] 235353290 344745564 /nfs/dbraw/zinc/74/55/64/344745564.db2.gz YWEDLSWJPIBZTF-CRCLSJGQSA-N -1 0 198.265 0.088 10 0 ACAERM C[C@@H]1OCC[C@@]1(C)N/C=C/C(=O)[O-] 235389803 344747348 /nfs/dbraw/zinc/74/73/48/344747348.db2.gz PCYLEROLLLGODS-RAOXUYTKSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1SCC[C@]1(NC=O)C(=O)[O-] 235397180 344747796 /nfs/dbraw/zinc/74/77/96/344747796.db2.gz SINGYNOGVZEWLI-CAHLUQPWSA-N -1 0 189.236 0.081 10 0 ACAERM C[C@@]1(N/C=C/C(=O)[O-])CCCOC1 235395573 344747967 /nfs/dbraw/zinc/74/79/67/344747967.db2.gz SDDSYMWZXWPZJW-HYYFJVDXSA-N -1 0 185.223 0.743 10 0 ACAERM C[C@@]1(N/C=C/C(=O)[O-])CCOC1 235395655 344748053 /nfs/dbraw/zinc/74/80/53/344748053.db2.gz AMSNTOVIPSZBSX-BYDTYLDUSA-N -1 0 171.196 0.353 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cncc(F)c1 235409560 344748295 /nfs/dbraw/zinc/74/82/95/344748295.db2.gz DYRZIPGAVYHJFB-QMMMGPOBSA-N -1 0 185.154 0.513 10 0 ACAERM Cc1cnnc([C@H](C)C(=O)[O-])c1 235407026 344748309 /nfs/dbraw/zinc/74/83/09/344748309.db2.gz HHANOTSJCSPZBC-LURJTMIESA-N -1 0 166.180 0.973 10 0 ACAERM C[C@@H]1SCC[C@]1(O)S(=O)(=O)[O-] 235404415 344748338 /nfs/dbraw/zinc/74/83/38/344748338.db2.gz YWEDLSWJPIBZTF-WHFBIAKZSA-N -1 0 198.265 0.088 10 0 ACAERM Cc1cnn(C[C@@H](C)C(=O)[O-])c(=O)c1 235465528 344750761 /nfs/dbraw/zinc/75/07/61/344750761.db2.gz BZRPRVPLYCQNSY-SSDOTTSWSA-N -1 0 196.206 0.272 10 0 ACAERM Cc1noc([N-][C@@H](C)C(=O)N(C)C)n1 235551463 344754312 /nfs/dbraw/zinc/75/43/12/344754312.db2.gz GZDMEZAPXQVDFB-YFKPBYRVSA-N -1 0 198.226 0.267 10 0 ACAERM Cc1noc(N[C@@H](C)c2nnn[n-]2)n1 235552293 344754433 /nfs/dbraw/zinc/75/44/33/344754433.db2.gz SKZBLQJDKGOESF-VKHMYHEASA-N -1 0 195.186 0.064 10 0 ACAERM Cc1ncnc(N[C@@H](C)C(=O)[O-])c1F 235557616 344755042 /nfs/dbraw/zinc/75/50/42/344755042.db2.gz GRBOEEAHLGYSQW-YFKPBYRVSA-N -1 0 199.185 0.809 10 0 ACAERM C[C@H]1C[C@@H]1CN/C=C/C(=O)[O-] 235584495 344757577 /nfs/dbraw/zinc/75/75/77/344757577.db2.gz MPBWNTOVTLRXKL-AJFYLEMGSA-N -1 0 155.197 0.830 10 0 ACAERM C[C@H]1C[C@@H](N/C=C/C(=O)[O-])CCO1 235581743 344757646 /nfs/dbraw/zinc/75/76/46/344757646.db2.gz BZPZOYRUEQDXQP-POSAZWSLSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@H]1OCC[C@H]1N/C=C/C(=O)[O-] 235591627 344757764 /nfs/dbraw/zinc/75/77/64/344757764.db2.gz XVTMIPWDCSKIQN-BHXFDUKQSA-N -1 0 171.196 0.352 10 0 ACAERM C[C@H]1CCCN(C=O)[C@@H]1C(=O)[O-] 235593566 344757977 /nfs/dbraw/zinc/75/79/77/344757977.db2.gz PZQMACXHMVETLX-BQBZGAKWSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1CCCN(C=O)[C@H]1C(=O)[O-] 235593590 344757980 /nfs/dbraw/zinc/75/79/80/344757980.db2.gz PZQMACXHMVETLX-NKWVEPMBSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CCN1C(N)=O 235604035 344758703 /nfs/dbraw/zinc/75/87/03/344758703.db2.gz UKAISXCSMQTBDK-WDSKDSINSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@H]1OCC[C@]1(C)N/C=C/C(=O)[O-] 235598970 344758508 /nfs/dbraw/zinc/75/85/08/344758508.db2.gz PCYLEROLLLGODS-LVZKSCKVSA-N -1 0 185.223 0.742 10 0 ACAERM CC(=O)N1CC[C@H](C(=O)[O-])C[C@@H]1C 235603992 344758978 /nfs/dbraw/zinc/75/89/78/344758978.db2.gz VMFATJGSTXDHIP-XPUUQOCRSA-N -1 0 185.223 0.718 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CCN1C=O 235604941 344759200 /nfs/dbraw/zinc/75/92/00/344759200.db2.gz CUZVQBHRTOOMBQ-BQBZGAKWSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1C[C@@H]1N/C=C/C(=O)[O-] 235613627 344759589 /nfs/dbraw/zinc/75/95/89/344759589.db2.gz XQYRXWKUACJNLW-KXQHVCLCSA-N -1 0 141.170 0.583 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CCN1C(N)=O 235634491 344760539 /nfs/dbraw/zinc/76/05/39/344760539.db2.gz UKAISXCSMQTBDK-NTSWFWBYSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@H]1SCC[C@@]1(O)S(=O)(=O)[O-] 235637659 344760570 /nfs/dbraw/zinc/76/05/70/344760570.db2.gz YWEDLSWJPIBZTF-RFZPGFLSSA-N -1 0 198.265 0.088 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CCN1C=O 235635318 344760718 /nfs/dbraw/zinc/76/07/18/344760718.db2.gz CUZVQBHRTOOMBQ-NKWVEPMBSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1CCn2nc(C(=O)[O-])nc2N1 235642683 344761250 /nfs/dbraw/zinc/76/12/50/344761250.db2.gz ODEGNFXCKWFWBJ-BYPYZUCNSA-N -1 0 182.183 0.180 10 0 ACAERM C[C@H]1SCC[C@]1(O)S(=O)(=O)[O-] 235677046 344762824 /nfs/dbraw/zinc/76/28/24/344762824.db2.gz YWEDLSWJPIBZTF-UHNVWZDZSA-N -1 0 198.265 0.088 10 0 ACAERM C[C@H]1SCC[C@]1(NC=O)C(=O)[O-] 235672424 344762903 /nfs/dbraw/zinc/76/29/03/344762903.db2.gz SINGYNOGVZEWLI-IYSWYEEDSA-N -1 0 189.236 0.081 10 0 ACAERM C[C@H]1OCC[C@@]1(C)N/C=C/C(=O)[O-] 235692290 344763311 /nfs/dbraw/zinc/76/33/11/344763311.db2.gz PCYLEROLLLGODS-GHVFMDICSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@]1(N/C=C/C(=O)[O-])CCOC1 235700372 344763626 /nfs/dbraw/zinc/76/36/26/344763626.db2.gz AMSNTOVIPSZBSX-KHVHVRLGSA-N -1 0 171.196 0.353 10 0 ACAERM C[C@]1(N/C=C/C(=O)[O-])CCCOC1 235700360 344763744 /nfs/dbraw/zinc/76/37/44/344763744.db2.gz SDDSYMWZXWPZJW-SGRBOOSSSA-N -1 0 185.223 0.743 10 0 ACAERM C[C@H]1OCC[C@@H]1N/C=C/C(=O)[O-] 235715745 344764522 /nfs/dbraw/zinc/76/45/22/344764522.db2.gz XVTMIPWDCSKIQN-HRIRBXQDSA-N -1 0 171.196 0.352 10 0 ACAERM C/C(=C\C(=O)[O-])CNc1cnn(C)c1 235729181 344764689 /nfs/dbraw/zinc/76/46/89/344764689.db2.gz OLPHJYISFNVWAV-XVNBXDOJSA-N -1 0 195.222 0.863 10 0 ACAERM C/C(=C\C(=O)[O-])c1ccnn1C 235750249 344765117 /nfs/dbraw/zinc/76/51/17/344765117.db2.gz ZBFITMHBPJIGHE-AATRIKPKSA-N -1 0 166.180 0.908 10 0 ACAERM Cc1cnn(C/C=C/C(=O)[O-])c(=O)c1 235799992 344766914 /nfs/dbraw/zinc/76/69/14/344766914.db2.gz CWTJCEKQCASWJK-NSCUHMNNSA-N -1 0 194.190 0.193 10 0 ACAERM Cc1nn(C)cc1NC/C=C/C(=O)[O-] 235798920 344767019 /nfs/dbraw/zinc/76/70/19/344767019.db2.gz PLIZPJDHKJKQOR-ONEGZZNKSA-N -1 0 195.222 0.781 10 0 ACAERM Cc1noc([N-]C(C)(C)C(N)=O)n1 235804180 344767184 /nfs/dbraw/zinc/76/71/84/344767184.db2.gz CGCQHJWHDCHRTH-UHFFFAOYSA-N -1 0 184.199 0.054 10 0 ACAERM Cc1cnn([C@@H](F)C(=O)[O-])c(=O)c1 235807476 344767324 /nfs/dbraw/zinc/76/73/24/344767324.db2.gz KIPHVDTUWZJETC-ZCFIWIBFSA-N -1 0 186.142 0.104 10 0 ACAERM Cc1cnnc(SCC(=O)[O-])c1 235809637 344767372 /nfs/dbraw/zinc/76/73/72/344767372.db2.gz ZQWWTBRSJAGDBN-UHFFFAOYSA-N -1 0 184.220 0.962 10 0 ACAERM Cc1cnnc(OCC(=O)[O-])c1 235809433 344767378 /nfs/dbraw/zinc/76/73/78/344767378.db2.gz UDOMARIRRYCUQW-UHFFFAOYSA-N -1 0 168.152 0.248 10 0 ACAERM Cc1cnnc(CC(=O)[O-])c1 235807789 344767456 /nfs/dbraw/zinc/76/74/56/344767456.db2.gz HGGOTEMNWNRTQJ-UHFFFAOYSA-N -1 0 152.153 0.412 10 0 ACAERM Cc1cnn([C@H](F)C(=O)[O-])c(=O)c1 235807520 344767489 /nfs/dbraw/zinc/76/74/89/344767489.db2.gz KIPHVDTUWZJETC-LURJTMIESA-N -1 0 186.142 0.104 10 0 ACAERM Cc1nccnc1-c1cc(=O)[nH][n-]1 235814246 344767752 /nfs/dbraw/zinc/76/77/52/344767752.db2.gz YXDGQNKJVDPADR-UHFFFAOYSA-N -1 0 176.179 0.009 10 0 ACAERM Cc1oc(C(=O)[O-])cc1CNO 235829680 344768016 /nfs/dbraw/zinc/76/80/16/344768016.db2.gz KMRKROMPBBPBCC-UHFFFAOYSA-N -1 0 171.152 0.765 10 0 ACAERM Cc1nccnc1[C@@](C)(O)C(=O)[O-] 235824185 344768198 /nfs/dbraw/zinc/76/81/98/344768198.db2.gz WATIPSFVEVPSEJ-MRVPVSSYSA-N -1 0 182.179 0.077 10 0 ACAERM CCOC(=O)N=c1nn[n-]s1 238290165 344798880 /nfs/dbraw/zinc/79/88/80/344798880.db2.gz DSWBOYJWAKKWGR-UHFFFAOYSA-N -1 0 174.185 0.502 10 0 ACAERM Cc1nn(C)cc1N=CCC(=O)[O-] 235831740 344768533 /nfs/dbraw/zinc/76/85/33/344768533.db2.gz QYSUBWHPMKRFQU-ONEGZZNKSA-N -1 0 181.195 0.739 10 0 ACAERM Cc1nccnc1[C@](C)(O)C(=O)[O-] 235830343 344768537 /nfs/dbraw/zinc/76/85/37/344768537.db2.gz WATIPSFVEVPSEJ-QMMMGPOBSA-N -1 0 182.179 0.077 10 0 ACAERM Cc1ncnc(CC(=O)[O-])c1F 235847758 344768765 /nfs/dbraw/zinc/76/87/65/344768765.db2.gz LXXQLTHZNFGLAF-UHFFFAOYSA-N -1 0 170.143 0.551 10 0 ACAERM Cc1ncnc(NCC(=O)[O-])c1F 235849407 344768772 /nfs/dbraw/zinc/76/87/72/344768772.db2.gz QOTOMESNSVFVRN-UHFFFAOYSA-N -1 0 185.158 0.421 10 0 ACAERM Cc1ncc(-c2n[n-]c(=O)o2)s1 235961796 344770848 /nfs/dbraw/zinc/77/08/48/344770848.db2.gz VEIVZSCSBJJFCE-UHFFFAOYSA-N -1 0 183.192 0.795 10 0 ACAERM O=c1[n-]c(-c2ncccc2Cl)n[nH]1 236040562 344771767 /nfs/dbraw/zinc/77/17/67/344771767.db2.gz OPTWVEBAWFVVTF-UHFFFAOYSA-N -1 0 196.597 0.813 10 0 ACAERM Cn1ccc(N=CCC(=O)[O-])n1 236078962 344772489 /nfs/dbraw/zinc/77/24/89/344772489.db2.gz BVPQRDYAOPNKCK-DUXPYHPUSA-N -1 0 167.168 0.430 10 0 ACAERM Cn1ccnc1CN/C=C/C(=O)[O-] 236079226 344772640 /nfs/dbraw/zinc/77/26/40/344772640.db2.gz XSUJXJQFMRGFCT-NSCUHMNNSA-N -1 0 181.195 0.108 10 0 ACAERM Cn1nccc1-c1cc(=O)[nH][n-]1 236091882 344773194 /nfs/dbraw/zinc/77/31/94/344773194.db2.gz WIGHVWMBXCLXKN-UHFFFAOYSA-N -1 0 164.168 0.516 10 0 ACAERM Cn1cncc1-c1nc(C(=O)[O-])co1 236099398 344773515 /nfs/dbraw/zinc/77/35/15/344773515.db2.gz BIHVNBFVDQIACF-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1ccc([N-]c2nnc(N)o2)n1 236102900 344773962 /nfs/dbraw/zinc/77/39/62/344773962.db2.gz OYXWHMCKTWNZMS-UHFFFAOYSA-N -1 0 180.171 0.129 10 0 ACAERM Cn1cncc1-c1ocnc1C(=O)[O-] 236101263 344774029 /nfs/dbraw/zinc/77/40/29/344774029.db2.gz AERHJDNPPFXUJS-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM Cn1ccc(N[C@@H](C(=O)[O-])C2CC2)n1 236100945 344774034 /nfs/dbraw/zinc/77/40/34/344774034.db2.gz BSHYRGZZHZRLLO-MRVPVSSYSA-N -1 0 195.222 0.695 10 0 ACAERM Cn1ccc(N[C@H](C(=O)[O-])C2CC2)n1 236100702 344774163 /nfs/dbraw/zinc/77/41/63/344774163.db2.gz BSHYRGZZHZRLLO-QMMMGPOBSA-N -1 0 195.222 0.695 10 0 ACAERM N#CNC(=O)c1ccnc(F)c1F 236161332 344775956 /nfs/dbraw/zinc/77/59/56/344775956.db2.gz ITHSGPYVMOQGNU-UHFFFAOYSA-N -1 0 183.117 0.571 10 0 ACAERM O=c1cc(-c2cncc(F)c2)[n-][nH]1 236232780 344778128 /nfs/dbraw/zinc/77/81/28/344778128.db2.gz BQSNEEFHMDYDOS-UHFFFAOYSA-N -1 0 179.154 0.445 10 0 ACAERM NNc1cc(=O)[n-]c(C(F)(F)F)n1 236284820 344779822 /nfs/dbraw/zinc/77/98/22/344779822.db2.gz GFWKCFWXFAOKJI-UHFFFAOYSA-N -1 0 194.116 0.487 10 0 ACAERM NOC1(CC(=O)[O-])CCC1 236314148 344780684 /nfs/dbraw/zinc/78/06/84/344780684.db2.gz WDQYFIGCYNVTBB-UHFFFAOYSA-N -1 0 145.158 0.274 10 0 ACAERM NOCc1nc(=O)c2sccc2[n-]1 236315114 344780822 /nfs/dbraw/zinc/78/08/22/344780822.db2.gz GZURYNACRMOJDV-UHFFFAOYSA-N -1 0 197.219 0.375 10 0 ACAERM Nc1c(C(=O)[O-])ccc2c1CCO2 236372909 344783238 /nfs/dbraw/zinc/78/32/38/344783238.db2.gz PAHIUUGEAPZGIC-UHFFFAOYSA-N -1 0 179.175 0.902 10 0 ACAERM Nc1nnc([N-]c2ccccn2)o1 236379805 344783508 /nfs/dbraw/zinc/78/35/08/344783508.db2.gz CKFYYMVJRRNJFS-UHFFFAOYSA-N -1 0 177.167 0.790 10 0 ACAERM Nc1nnc([N-]c2cnccn2)o1 236379842 344783566 /nfs/dbraw/zinc/78/35/66/344783566.db2.gz SDEGWZZSWQHBGM-UHFFFAOYSA-N -1 0 178.155 0.185 10 0 ACAERM O=C([O-])c1nnccc1F 238712921 344821128 /nfs/dbraw/zinc/82/11/28/344821128.db2.gz ZLOKEPNSVLDTTO-UHFFFAOYSA-N -1 0 142.089 0.314 10 0 ACAERM Nc1nnc([N-]c2cccnn2)o1 236379820 344783634 /nfs/dbraw/zinc/78/36/34/344783634.db2.gz PPNXOBHUFYHRRG-UHFFFAOYSA-N -1 0 178.155 0.185 10 0 ACAERM Nc1nnc([N-]c2ncccn2)o1 236379857 344783667 /nfs/dbraw/zinc/78/36/67/344783667.db2.gz PGSHMDZGBVCVNY-UHFFFAOYSA-N -1 0 178.155 0.185 10 0 ACAERM Nc1n[nH]c([C@@H]2CC[C@H](C(=O)[O-])C2)n1 236389764 344783776 /nfs/dbraw/zinc/78/37/76/344783776.db2.gz GXRJUKDLDOWEBP-UHNVWZDZSA-N -1 0 196.210 0.355 10 0 ACAERM Nc1n[nH]c([C@@H]2CC[C@@H](C(=O)[O-])C2)n1 236389757 344783858 /nfs/dbraw/zinc/78/38/58/344783858.db2.gz GXRJUKDLDOWEBP-RFZPGFLSSA-N -1 0 196.210 0.355 10 0 ACAERM Nc1n[nH]c([C@H]2CC[C@H](C(=O)[O-])C2)n1 236390055 344784075 /nfs/dbraw/zinc/78/40/75/344784075.db2.gz GXRJUKDLDOWEBP-WHFBIAKZSA-N -1 0 196.210 0.355 10 0 ACAERM Nc1n[nH]c([C@H]2CC[C@@H](C(=O)[O-])C2)n1 236390044 344784094 /nfs/dbraw/zinc/78/40/94/344784094.db2.gz GXRJUKDLDOWEBP-CRCLSJGQSA-N -1 0 196.210 0.355 10 0 ACAERM O=c1[n-]nc(-c2cncs2)o1 236408430 344784701 /nfs/dbraw/zinc/78/47/01/344784701.db2.gz UWUMJMASGPNGCS-UHFFFAOYSA-N -1 0 169.165 0.486 10 0 ACAERM O=C([O-])[C@@H](F)Sc1ncc[nH]1 236432896 344785550 /nfs/dbraw/zinc/78/55/50/344785550.db2.gz RGXDGQCHJDWBAW-VKHMYHEASA-N -1 0 176.172 0.882 10 0 ACAERM O=C([O-])[C@]1(CC2CC2)COCCC1=O 236440330 344785561 /nfs/dbraw/zinc/78/55/61/344785561.db2.gz DULAKZOXQAYXEC-SNVBAGLBSA-N -1 0 198.218 0.847 10 0 ACAERM O=C([O-])[C@H](F)Sc1ncc[nH]1 236436942 344785577 /nfs/dbraw/zinc/78/55/77/344785577.db2.gz RGXDGQCHJDWBAW-GSVOUGTGSA-N -1 0 176.172 0.882 10 0 ACAERM O=C([O-])[C@@H]1CC(C(F)(F)F)=NO1 236437164 344785610 /nfs/dbraw/zinc/78/56/10/344785610.db2.gz LASLROKZEONCSE-REOHCLBHSA-N -1 0 183.085 0.778 10 0 ACAERM O=C([O-])[C@]1(C2CC2)COCCC1=O 236439800 344785640 /nfs/dbraw/zinc/78/56/40/344785640.db2.gz RVCZFAGVMLRLBW-VIFPVBQESA-N -1 0 184.191 0.457 10 0 ACAERM O=C([O-])Cc1nc2nccnc2s1 236433662 344785735 /nfs/dbraw/zinc/78/57/35/344785735.db2.gz BWMRSOMOMJCEFD-UHFFFAOYSA-N -1 0 195.203 0.713 10 0 ACAERM O=C([O-])/C=C/NC1CCC1 236442130 344786017 /nfs/dbraw/zinc/78/60/17/344786017.db2.gz KZHUFWVQINVOQM-SNAWJCMRSA-N -1 0 141.170 0.727 10 0 ACAERM O=C([O-])/C=C/NC1CCOCC1 236442152 344786056 /nfs/dbraw/zinc/78/60/56/344786056.db2.gz NYQRZHUULQDPTN-DAFODLJHSA-N -1 0 171.196 0.353 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](c2nnc[nH]2)C1 236463955 344786080 /nfs/dbraw/zinc/78/60/80/344786080.db2.gz GTVIYMPEECXWED-NTSWFWBYSA-N -1 0 181.195 0.773 10 0 ACAERM O=C([O-])[C@@]1(CC2CC2)COCCC1=O 236460015 344786096 /nfs/dbraw/zinc/78/60/96/344786096.db2.gz DULAKZOXQAYXEC-JTQLQIEISA-N -1 0 198.218 0.847 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCSC1 236444420 344786104 /nfs/dbraw/zinc/78/61/04/344786104.db2.gz NNCUYSUITKYVHR-OFRQFNDLSA-N -1 0 173.237 0.680 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCSC1 236444700 344786160 /nfs/dbraw/zinc/78/61/60/344786160.db2.gz NNCUYSUITKYVHR-VWYTZYABSA-N -1 0 173.237 0.680 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](c2nnc[nH]2)C1 236455593 344786192 /nfs/dbraw/zinc/78/61/92/344786192.db2.gz GTVIYMPEECXWED-RITPCOANSA-N -1 0 181.195 0.773 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCOC1 236443477 344786226 /nfs/dbraw/zinc/78/62/26/344786226.db2.gz VNBMNDZQQIPPAX-RMKMGNDCSA-N -1 0 171.196 0.211 10 0 ACAERM O=C([O-])/C=C/NC1CC=CC1 236442114 344786262 /nfs/dbraw/zinc/78/62/62/344786262.db2.gz GQCPGHGGQODNQA-AATRIKPKSA-N -1 0 153.181 0.893 10 0 ACAERM O=C([O-])c1nnc(-c2cncs2)o1 236465669 344786278 /nfs/dbraw/zinc/78/62/78/344786278.db2.gz PGBLYLYPVKANTC-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCCOC1 236444309 344786283 /nfs/dbraw/zinc/78/62/83/344786283.db2.gz YYXKKYNWJHLVMI-KGGZQZJCSA-N -1 0 171.196 0.353 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](c2nnc[nH]2)C1 236447758 344786290 /nfs/dbraw/zinc/78/62/90/344786290.db2.gz GTVIYMPEECXWED-PHDIDXHHSA-N -1 0 181.195 0.773 10 0 ACAERM O=C([O-])[C@@]1(C2CC2)COCCC1=O 236458995 344786297 /nfs/dbraw/zinc/78/62/97/344786297.db2.gz RVCZFAGVMLRLBW-SECBINFHSA-N -1 0 184.191 0.457 10 0 ACAERM O=C([O-])[C@H]1CC(C(F)(F)F)=NO1 236444441 344786326 /nfs/dbraw/zinc/78/63/26/344786326.db2.gz LASLROKZEONCSE-UWTATZPHSA-N -1 0 183.085 0.778 10 0 ACAERM O=C([O-])/C=C/NCC(F)F 236442297 344786334 /nfs/dbraw/zinc/78/63/34/344786334.db2.gz HRJOAXMSLGKQDJ-OWOJBTEDSA-N -1 0 151.112 0.439 10 0 ACAERM O=C([O-])/C=C/NCc1ccncn1 236444079 344786337 /nfs/dbraw/zinc/78/63/37/344786337.db2.gz LTGSXUNZCPDDLS-DUXPYHPUSA-N -1 0 179.179 0.165 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCCOC1 236444607 344786341 /nfs/dbraw/zinc/78/63/41/344786341.db2.gz YYXKKYNWJHLVMI-SDLBARTOSA-N -1 0 171.196 0.353 10 0 ACAERM O=C([O-])c1cccc(=O)n1CCF 236467733 344786351 /nfs/dbraw/zinc/78/63/51/344786351.db2.gz PTWPAPSONQGXBJ-UHFFFAOYSA-N -1 0 185.154 0.516 10 0 ACAERM O=C([O-])/C=C/NC1(CO)CCCC1 236481863 344786762 /nfs/dbraw/zinc/78/67/62/344786762.db2.gz PPDMOUZFKXSFIG-ZZXKWVIFSA-N -1 0 185.223 0.479 10 0 ACAERM O=C([O-])c1cc(F)cnc1NO 236507312 344786865 /nfs/dbraw/zinc/78/68/65/344786865.db2.gz DSBOYRFIGONMKG-UHFFFAOYSA-N -1 0 172.115 0.720 10 0 ACAERM O=C([O-])c1sccc1CNO 236533451 344787913 /nfs/dbraw/zinc/78/79/13/344787913.db2.gz YXHPDTXJYYKIRZ-UHFFFAOYSA-N -1 0 173.193 0.925 10 0 ACAERM O=C([O-])c1occc1CNO 236533431 344787955 /nfs/dbraw/zinc/78/79/55/344787955.db2.gz HGYYLPSICJAXRN-UHFFFAOYSA-N -1 0 157.125 0.457 10 0 ACAERM O=C([O-])c1ccoc1CNO 236533574 344788030 /nfs/dbraw/zinc/78/80/30/344788030.db2.gz GNCUDGNILQIMBU-UHFFFAOYSA-N -1 0 157.125 0.457 10 0 ACAERM O=C([O-])c1nc(CNO)cs1 236533513 344788031 /nfs/dbraw/zinc/78/80/31/344788031.db2.gz ZZEFMEONROFIMQ-UHFFFAOYSA-N -1 0 174.181 0.320 10 0 ACAERM O=S(=O)([O-])[C@@H](O)c1ccsc1 236541516 344788212 /nfs/dbraw/zinc/78/82/12/344788212.db2.gz YGUVIUJVQXACNZ-RXMQYKEDSA-N -1 0 194.233 0.627 10 0 ACAERM O=S(=O)([O-])[C@@H](O)c1cccs1 236535808 344788281 /nfs/dbraw/zinc/78/82/81/344788281.db2.gz NYVOCXUBCQNKFE-RXMQYKEDSA-N -1 0 194.233 0.627 10 0 ACAERM O=S(=O)([O-])[C@H](O)c1ccsc1 236540222 344788374 /nfs/dbraw/zinc/78/83/74/344788374.db2.gz YGUVIUJVQXACNZ-YFKPBYRVSA-N -1 0 194.233 0.627 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCCC[C@H]1O 236537485 344788469 /nfs/dbraw/zinc/78/84/69/344788469.db2.gz FOWBZQUOBRPQOQ-ZZTMBZGHSA-N -1 0 185.223 0.478 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCCC[C@@H]1O 236556695 344788916 /nfs/dbraw/zinc/78/89/16/344788916.db2.gz FOWBZQUOBRPQOQ-KTERXBQFSA-N -1 0 185.223 0.478 10 0 ACAERM O=S(=O)([O-])[C@H](O)c1nccs1 236550129 344788951 /nfs/dbraw/zinc/78/89/51/344788951.db2.gz SSAMZYQMZDCAFA-BYPYZUCNSA-N -1 0 195.221 0.022 10 0 ACAERM O=c1cc[nH]cc1-c1n[n-]c(=S)o1 236608083 344790267 /nfs/dbraw/zinc/79/02/67/344790267.db2.gz JSAXYNBRATYTJV-UHFFFAOYSA-N -1 0 195.203 0.714 10 0 ACAERM N#CNC(=O)c1ccc(O)cc1[O-] 236626397 344790462 /nfs/dbraw/zinc/79/04/62/344790462.db2.gz FQWAUXOIUATROD-UHFFFAOYSA-N -1 0 178.147 0.309 10 0 ACAERM O=C1C=CC(=C2N[N-]C(=S)O2)C=N1 236609847 344790565 /nfs/dbraw/zinc/79/05/65/344790565.db2.gz FAXTXQHCKGLXND-UHFFFAOYSA-N -1 0 195.203 0.714 10 0 ACAERM C/C=C/[C@@H](CO)[N-]C(=O)C(F)(F)F 238029072 344791690 /nfs/dbraw/zinc/79/16/90/344791690.db2.gz RSNZSHHRTUXYPA-HRJJCQLASA-N -1 0 197.156 0.602 10 0 ACAERM C/C=C/[C@H](CO)[N-]C(=O)C(F)(F)F 238052415 344792180 /nfs/dbraw/zinc/79/21/80/344792180.db2.gz RSNZSHHRTUXYPA-WVSAJJKCSA-N -1 0 197.156 0.602 10 0 ACAERM CC(=O)c1c(O)ccc(C(=O)[O-])c1O 238124615 344793506 /nfs/dbraw/zinc/79/35/06/344793506.db2.gz ZARHATLKCDGNMG-UHFFFAOYSA-N -1 0 196.158 0.999 10 0 ACAERM CC1(C)CCC(=O)N[C@@H]1C(=O)[O-] 238193863 344795207 /nfs/dbraw/zinc/79/52/07/344795207.db2.gz QEGHMDKOTFVADC-ZCFIWIBFSA-N -1 0 171.196 0.376 10 0 ACAERM CC(C)[C@@]1(C)OC(=O)[N-]C1=O 238203736 344795831 /nfs/dbraw/zinc/79/58/31/344795831.db2.gz OPUHZVCCZBIFET-SSDOTTSWSA-N -1 0 157.169 0.668 10 0 ACAERM CC1(C)C[C@@H](O)C[C@@H]1C(=O)[O-] 238239133 344796466 /nfs/dbraw/zinc/79/64/66/344796466.db2.gz GEJPMHXOKDTYKP-NTSWFWBYSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@@H](O)C[C@H]1C(=O)[O-] 238239226 344796584 /nfs/dbraw/zinc/79/65/84/344796584.db2.gz GEJPMHXOKDTYKP-WDSKDSINSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(c2cc(C(=O)[O-])on2)COC1 238241039 344797071 /nfs/dbraw/zinc/79/70/71/344797071.db2.gz UAXKXZUFTVTHLX-UHFFFAOYSA-N -1 0 183.163 0.661 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1[C@H]1CCCO1 251538635 344856476 /nfs/dbraw/zinc/85/64/76/344856476.db2.gz YCNDRFSHDFNOFP-FSDSQADBSA-N -1 0 156.181 0.886 10 0 ACAERM CN(C)C(=O)[C@H]1CC[C@@H]1C(=O)[O-] 238312684 344800012 /nfs/dbraw/zinc/80/00/12/344800012.db2.gz DDIHXGBRQLHEDB-WDSKDSINSA-N -1 0 171.196 0.185 10 0 ACAERM Cn1c2cc(C(=O)[O-])c[nH]c-2cc1=O 238319817 344800539 /nfs/dbraw/zinc/80/05/39/344800539.db2.gz KQMAJZQASGGJRB-UHFFFAOYSA-N -1 0 192.174 0.299 10 0 ACAERM C[NH2+]CC(=O)c1ccc(O)c(OC)c1 238322159 344800565 /nfs/dbraw/zinc/80/05/65/344800565.db2.gz ZKFMWOPWWSJHNB-UHFFFAOYSA-N -1 0 195.218 0.803 10 0 ACAERM COCC1=N[C@@H](C(=O)[O-])CS1 238327254 344800944 /nfs/dbraw/zinc/80/09/44/344800944.db2.gz RBJTYPQUGLREDO-SCSAIBSYSA-N -1 0 175.209 0.231 10 0 ACAERM COCC1=N[C@H](C(=O)[O-])CS1 238327264 344801018 /nfs/dbraw/zinc/80/10/18/344801018.db2.gz RBJTYPQUGLREDO-BYPYZUCNSA-N -1 0 175.209 0.231 10 0 ACAERM COC[C@@H]1CCC[C@H](C(=O)[O-])O1 238330935 344801615 /nfs/dbraw/zinc/80/16/15/344801615.db2.gz UGEUPLPEQKCINQ-NKWVEPMBSA-N -1 0 174.196 0.655 10 0 ACAERM COC[C@@H]1CCC[C@@H](C(=O)[O-])O1 238330836 344801620 /nfs/dbraw/zinc/80/16/20/344801620.db2.gz UGEUPLPEQKCINQ-BQBZGAKWSA-N -1 0 174.196 0.655 10 0 ACAERM COc1ccc(F)nc1C(=O)[O-] 238354992 344802690 /nfs/dbraw/zinc/80/26/90/344802690.db2.gz HEMWFVGRCZMMQT-UHFFFAOYSA-N -1 0 171.127 0.928 10 0 ACAERM COc1cc(F)ncc1O 238360539 344803179 /nfs/dbraw/zinc/80/31/79/344803179.db2.gz MUBFWBXHDFPSJK-UHFFFAOYSA-N -1 0 143.117 0.935 10 0 ACAERM COc1cc(C(=O)[O-])c(N)cc1N 238359321 344803292 /nfs/dbraw/zinc/80/32/92/344803292.db2.gz IDHRDXXDXRCGJW-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM COc1c(C)nc(N)[nH]c1=O 238370046 344803385 /nfs/dbraw/zinc/80/33/85/344803385.db2.gz FMVRRISOMWXBSV-UHFFFAOYSA-N -1 0 155.157 0.081 10 0 ACAERM COc1c(C)nc(C)nc1C(=O)[O-] 238369699 344803626 /nfs/dbraw/zinc/80/36/26/344803626.db2.gz FFJVLYUQPQJRLS-UHFFFAOYSA-N -1 0 182.179 0.800 10 0 ACAERM COc1ccc(O)cc1[C@H](O)C(=O)[O-] 238383259 344804295 /nfs/dbraw/zinc/80/42/95/344804295.db2.gz WVNHRSCNCXEJGU-QMMMGPOBSA-N -1 0 198.174 0.519 10 0 ACAERM COc1ccc(CC(=O)[O-])c(F)n1 238382221 344804327 /nfs/dbraw/zinc/80/43/27/344804327.db2.gz HOGDZGQTWWQASX-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM COc1ccnnc1C(=O)[O-] 238387939 344804687 /nfs/dbraw/zinc/80/46/87/344804687.db2.gz ZOHJXCHAYRFBJF-UHFFFAOYSA-N -1 0 154.125 0.183 10 0 ACAERM COc1cnc(CC(=O)[O-])c(F)c1 238404091 344805683 /nfs/dbraw/zinc/80/56/83/344805683.db2.gz OLXCZADNFMDWSK-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM COc1c(N)cccc1CC(=O)[O-] 238425934 344806007 /nfs/dbraw/zinc/80/60/07/344806007.db2.gz WCUDPTJKPYILLQ-UHFFFAOYSA-N -1 0 181.191 0.905 10 0 ACAERM C[C@H]1CC[C@]2(C1)OC(=O)[N-]C2=O 238453592 344807447 /nfs/dbraw/zinc/80/74/47/344807447.db2.gz ZDXRXNITWFAYEF-YLWLKBPMSA-N -1 0 169.180 0.812 10 0 ACAERM Cc1cc(N)ccc1[C@H](O)C(=O)[O-] 238453369 344807483 /nfs/dbraw/zinc/80/74/83/344807483.db2.gz KHNHEGIBYGRWRP-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM Cc1ccc(O)c(N)c1C(=O)[O-] 238456720 344807552 /nfs/dbraw/zinc/80/75/52/344807552.db2.gz FVNSIEABLPKTGO-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM Cc1cc(N)cnc1CC(=O)[O-] 238454232 344807558 /nfs/dbraw/zinc/80/75/58/344807558.db2.gz YYSONPBKGDZMSJ-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1ccc(O)cc1[C@@H](O)C(=O)[O-] 238460941 344807896 /nfs/dbraw/zinc/80/78/96/344807896.db2.gz UUDPMUMWBNIUDF-MRVPVSSYSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1ccc(CC(=O)[O-])c(N)[nH+]1 238464958 344807915 /nfs/dbraw/zinc/80/79/15/344807915.db2.gz KSKRDACMUJSIIA-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1ccc(O)cc1[C@H](O)C(=O)[O-] 238461372 344807987 /nfs/dbraw/zinc/80/79/87/344807987.db2.gz UUDPMUMWBNIUDF-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM C[C@H](Oc1ccc(O)cn1)C(=O)[O-] 238467388 344808090 /nfs/dbraw/zinc/80/80/90/344808090.db2.gz KXXHDEWPRURCFL-YFKPBYRVSA-N -1 0 183.163 0.639 10 0 ACAERM Cc1ccnc(CC(=O)[O-])c1N 238468330 344808104 /nfs/dbraw/zinc/80/81/04/344808104.db2.gz HJUQKFCRXLUSSK-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1cc(CC(=O)[O-])ncc1N 238474170 344808270 /nfs/dbraw/zinc/80/82/70/344808270.db2.gz NAOMRUSVOMULLV-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1cc(O)cc([C@@H](O)C(=O)[O-])c1 238479630 344808728 /nfs/dbraw/zinc/80/87/28/344808728.db2.gz FCTPNOOLIYMIHX-MRVPVSSYSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1cc(O)cc([C@H](O)C(=O)[O-])c1 238479959 344808730 /nfs/dbraw/zinc/80/87/30/344808730.db2.gz FCTPNOOLIYMIHX-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM C[S@@](=O)C(C)(C)CC(=O)[O-] 238494776 344809336 /nfs/dbraw/zinc/80/93/36/344809336.db2.gz SSWNQPLJMXUKKZ-SNVBAGLBSA-N -1 0 164.226 0.618 10 0 ACAERM C[C@H]1CC[C@@]2(C1)OC(=O)[N-]C2=O 238492047 344809430 /nfs/dbraw/zinc/80/94/30/344809430.db2.gz ZDXRXNITWFAYEF-XNCJUZBTSA-N -1 0 169.180 0.812 10 0 ACAERM C[S@](=O)C(C)(C)CC(=O)[O-] 238503106 344809774 /nfs/dbraw/zinc/80/97/74/344809774.db2.gz SSWNQPLJMXUKKZ-JTQLQIEISA-N -1 0 164.226 0.618 10 0 ACAERM Cc1nccn(CCC(=O)[O-])c1=O 238496797 344809823 /nfs/dbraw/zinc/80/98/23/344809823.db2.gz OTLSLIMKZULSCL-UHFFFAOYSA-N -1 0 182.179 0.026 10 0 ACAERM Cc1ccc(N)c(CC(=O)[O-])n1 238509107 344810061 /nfs/dbraw/zinc/81/00/61/344810061.db2.gz DGOFFTGLOBBUCY-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cn1ccnc1[C@@H]1C[C@H]1C(=O)[O-] 238521677 344810430 /nfs/dbraw/zinc/81/04/30/344810430.db2.gz XUNDSKBLIMZZQA-PHDIDXHHSA-N -1 0 166.180 0.608 10 0 ACAERM CC1=CNc2nc(N)[nH]c(=O)c2N1 238520439 344810483 /nfs/dbraw/zinc/81/04/83/344810483.db2.gz ICZFCFKANFNALX-UHFFFAOYSA-N -1 0 179.183 0.051 10 0 ACAERM Cc1cnc(CC(=O)[O-])c(N)c1 238517829 344810523 /nfs/dbraw/zinc/81/05/23/344810523.db2.gz FYNOORADLAKDHF-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1cc(C(=O)[O-])ncc1O 238532072 344811111 /nfs/dbraw/zinc/81/11/11/344811111.db2.gz SAGSCCCQNQRFDO-UHFFFAOYSA-N -1 0 153.137 0.794 10 0 ACAERM Cc1cnc(N)c(CC(=O)[O-])c1 238530455 344811245 /nfs/dbraw/zinc/81/12/45/344811245.db2.gz NEUNKICASBQRTO-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1c(CC(=O)[O-])ccnc1N 238529764 344811416 /nfs/dbraw/zinc/81/14/16/344811416.db2.gz SSJWEHKNBGFNOG-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1cccc(O)c1[C@H](O)C(=O)[O-] 238536948 344811463 /nfs/dbraw/zinc/81/14/63/344811463.db2.gz BGQVKBRKUUVHEP-QMMMGPOBSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1nn2ccn(C)c2c1C(=O)[O-] 238539568 344811495 /nfs/dbraw/zinc/81/14/95/344811495.db2.gz ZKEAJVWDGXTEFE-UHFFFAOYSA-N -1 0 179.179 0.679 10 0 ACAERM Cc1c[nH]c(=O)cc1CC(=O)[O-] 238534736 344811580 /nfs/dbraw/zinc/81/15/80/344811580.db2.gz YWVGAZBPOZPVET-UHFFFAOYSA-N -1 0 167.164 0.723 10 0 ACAERM Cc1c[nH]c(=O)c(CC(=O)[O-])c1 238533839 344811591 /nfs/dbraw/zinc/81/15/91/344811591.db2.gz HBCOIMLRRYOLCR-UHFFFAOYSA-N -1 0 167.164 0.723 10 0 ACAERM Cc1c(O)ccc(N)c1C(=O)[O-] 238539339 344811675 /nfs/dbraw/zinc/81/16/75/344811675.db2.gz LUKYCINAIDJTQX-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM Cc1cccc(O)c1[C@@H](O)C(=O)[O-] 238536156 344811702 /nfs/dbraw/zinc/81/17/02/344811702.db2.gz BGQVKBRKUUVHEP-MRVPVSSYSA-N -1 0 182.175 0.819 10 0 ACAERM Cc1coc2c1C(=O)[N-]C(=O)C2 238549650 344812470 /nfs/dbraw/zinc/81/24/70/344812470.db2.gz VHOKBPWIRRMLMF-UHFFFAOYSA-N -1 0 165.148 0.401 10 0 ACAERM Cc1c(CC(=O)[O-])cc[nH]c1=O 238547951 344812544 /nfs/dbraw/zinc/81/25/44/344812544.db2.gz ZSCGVSTUSVRLLB-UHFFFAOYSA-N -1 0 167.164 0.723 10 0 ACAERM Cc1[nH]c(=O)ccc1CC(=O)[O-] 238560126 344812928 /nfs/dbraw/zinc/81/29/28/344812928.db2.gz HHIGRSQEIZOKHQ-UHFFFAOYSA-N -1 0 167.164 0.723 10 0 ACAERM NC(=O)c1c([O-])cc(F)cc1F 238590427 344814506 /nfs/dbraw/zinc/81/45/06/344814506.db2.gz YOGBCMGULYLWBJ-UHFFFAOYSA-N -1 0 173.118 0.769 10 0 ACAERM O=Cn1[n-]c(=O)c2ccccc21 238589136 344814614 /nfs/dbraw/zinc/81/46/14/344814614.db2.gz XVGXIBJKMQQKDF-UHFFFAOYSA-N -1 0 162.148 0.368 10 0 ACAERM Nc1cnc(CC(=O)[O-])c(F)c1 238585933 344814632 /nfs/dbraw/zinc/81/46/32/344814632.db2.gz GRCHWLOFWINDQY-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Nc1cnc(Cl)cc1CC(=O)[O-] 238589280 344814680 /nfs/dbraw/zinc/81/46/80/344814680.db2.gz KBVROKLPKIPDCU-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM NC(=O)c1cc(F)c([O-])cc1F 238608345 344815337 /nfs/dbraw/zinc/81/53/37/344815337.db2.gz PVLLCFXWVFXMCD-UHFFFAOYSA-N -1 0 173.118 0.769 10 0 ACAERM O=C([O-])Cc1c[nH]c(=O)c(F)c1 238606899 344815379 /nfs/dbraw/zinc/81/53/79/344815379.db2.gz MGJFCERFRYPJIQ-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM Nc1cc(F)c2c(c1)C(=O)CO2 238601894 344815380 /nfs/dbraw/zinc/81/53/80/344815380.db2.gz LOUUDKMCERLDQH-UHFFFAOYSA-N -1 0 167.139 0.983 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2CCCCN2C1=O 238631005 344816220 /nfs/dbraw/zinc/81/62/20/344816220.db2.gz VWWYTYKKVWEGHB-NKWVEPMBSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])c1cc([C@@H]2CCOC2)no1 238632309 344816275 /nfs/dbraw/zinc/81/62/75/344816275.db2.gz KSTJHPDTCRYFRR-RXMQYKEDSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])c1cc([C@@H]2CCCO2)[nH]n1 238631801 344816305 /nfs/dbraw/zinc/81/63/05/344816305.db2.gz RMPPQKHNVCMBPL-ZETCQYMHSA-N -1 0 182.179 0.959 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]2CCCCN2C1=O 238632923 344816416 /nfs/dbraw/zinc/81/64/16/344816416.db2.gz VWWYTYKKVWEGHB-RNFRBKRXSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])c1cc([C@H]2CCOC2)no1 238633383 344816432 /nfs/dbraw/zinc/81/64/32/344816432.db2.gz KSTJHPDTCRYFRR-YFKPBYRVSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])c1cc([C@H]2CCCO2)[nH]n1 238633023 344816516 /nfs/dbraw/zinc/81/65/16/344816516.db2.gz RMPPQKHNVCMBPL-SSDOTTSWSA-N -1 0 182.179 0.959 10 0 ACAERM Nc1nc(CC(=O)[O-])c(F)cc1F 238645642 344817139 /nfs/dbraw/zinc/81/71/39/344817139.db2.gz WLFVVSRIDXFEBV-UHFFFAOYSA-N -1 0 188.133 0.569 10 0 ACAERM N#CNc1ccc(O)c(C(=O)[O-])c1 238653079 344817158 /nfs/dbraw/zinc/81/71/58/344817158.db2.gz ZSWJZKIMVWFHEB-UHFFFAOYSA-N -1 0 178.147 0.983 10 0 ACAERM O=C([O-])c1ccc2c(n1)OCCN2 238659255 344817440 /nfs/dbraw/zinc/81/74/40/344817440.db2.gz LBLNLKBIAUHMBU-UHFFFAOYSA-N -1 0 180.163 0.584 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]2CCCCN2C1=O 238657180 344817469 /nfs/dbraw/zinc/81/74/69/344817469.db2.gz VWWYTYKKVWEGHB-BQBZGAKWSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])[C@@]1(F)COc2ncccc21 238658494 344817526 /nfs/dbraw/zinc/81/75/26/344817526.db2.gz KVPWQRLRXSPPDU-MRVPVSSYSA-N -1 0 183.138 0.723 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2CCCCN2C1=O 238658541 344817530 /nfs/dbraw/zinc/81/75/30/344817530.db2.gz VWWYTYKKVWEGHB-RQJHMYQMSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])CCn1ncc2cccnc21 238656147 344817540 /nfs/dbraw/zinc/81/75/40/344817540.db2.gz HDOJPKYEINSIGE-UHFFFAOYSA-N -1 0 191.190 0.906 10 0 ACAERM O=C([O-])c1cc(=O)[nH]cc1F 238657609 344817560 /nfs/dbraw/zinc/81/75/60/344817560.db2.gz SQAUYVSHDAQVEK-UHFFFAOYSA-N -1 0 157.100 0.625 10 0 ACAERM N#CNc1ccc(C(=O)[O-])c(O)c1 238669815 344817634 /nfs/dbraw/zinc/81/76/34/344817634.db2.gz REGCPJLMRPDQDY-UHFFFAOYSA-N -1 0 178.147 0.983 10 0 ACAERM OCc1ncc(O)cc1Cl 238664916 344817679 /nfs/dbraw/zinc/81/76/79/344817679.db2.gz GBKIHTYPGUZGII-UHFFFAOYSA-N -1 0 159.572 0.933 10 0 ACAERM O=Cc1cc(O)cnc1F 238665177 344817822 /nfs/dbraw/zinc/81/78/22/344817822.db2.gz WRVYPUOKVVJTDG-UHFFFAOYSA-N -1 0 141.101 0.739 10 0 ACAERM OCc1ncc(O)cc1F 238664959 344817866 /nfs/dbraw/zinc/81/78/66/344817866.db2.gz FBXBKGXANCUZIY-UHFFFAOYSA-N -1 0 143.117 0.419 10 0 ACAERM O=C([O-])c1cnc2c(c1)COCCN2 238672363 344818112 /nfs/dbraw/zinc/81/81/12/344818112.db2.gz FXJINTCHWCFEST-UHFFFAOYSA-N -1 0 194.190 0.722 10 0 ACAERM O=C([O-])C(=O)c1ccns1 238671449 344818194 /nfs/dbraw/zinc/81/81/94/344818194.db2.gz ZKIWJLTVAICBOO-UHFFFAOYSA-N -1 0 157.150 0.410 10 0 ACAERM O=C([O-])c1cncc(C2OCCO2)c1 238674285 344818220 /nfs/dbraw/zinc/81/82/20/344818220.db2.gz KCFCXBVRWLSGFK-UHFFFAOYSA-N -1 0 195.174 0.825 10 0 ACAERM O=C([O-])[C@@H](O)c1cc(O)ccc1F 238681626 344818578 /nfs/dbraw/zinc/81/85/78/344818578.db2.gz GIHNSZJXURIMKF-ZETCQYMHSA-N -1 0 186.138 0.649 10 0 ACAERM Nc1c([O-])c2ccccc2oc1=O 238677304 344818685 /nfs/dbraw/zinc/81/86/85/344818685.db2.gz PLJAFENYCLWVOS-ZETCQYMHSA-N -1 0 177.159 0.116 10 0 ACAERM O=C([O-])Cc1cc(F)cnc1F 238685534 344818956 /nfs/dbraw/zinc/81/89/56/344818956.db2.gz FGHQHQTXMVCLGN-UHFFFAOYSA-N -1 0 173.118 0.987 10 0 ACAERM O=C([O-])[C@]1(CO)CC=CCC1 238690025 344819277 /nfs/dbraw/zinc/81/92/77/344819277.db2.gz ZXKSIFWAUGLNCH-MRVPVSSYSA-N -1 0 156.181 0.790 10 0 ACAERM O=C([O-])Cc1cc(=O)[nH]cc1F 238688343 344819292 /nfs/dbraw/zinc/81/92/92/344819292.db2.gz BEZNMQKIQIKMBK-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM O=C([O-])Cc1ccc(F)c(=O)[nH]1 238691616 344819351 /nfs/dbraw/zinc/81/93/51/344819351.db2.gz BOZKMLJRQPVYQE-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM Nc1cc(F)cnc1CC(=O)[O-] 238687898 344819353 /nfs/dbraw/zinc/81/93/53/344819353.db2.gz ZUQRODACODIJCM-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM O=C([O-])Cc1ccc(F)nc1F 238691921 344819360 /nfs/dbraw/zinc/81/93/60/344819360.db2.gz CDRMVCHKUBSHMG-UHFFFAOYSA-N -1 0 173.118 0.987 10 0 ACAERM O=C([O-])Cc1ccc(=O)[nH]c1F 238692594 344819379 /nfs/dbraw/zinc/81/93/79/344819379.db2.gz HBSIVFWXRSXIMD-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM O=C([O-])Cc1ccc(F)c(F)n1 238691551 344819386 /nfs/dbraw/zinc/81/93/86/344819386.db2.gz ZVUPLRAYWZZGSJ-UHFFFAOYSA-N -1 0 173.118 0.987 10 0 ACAERM O=C([O-])[C@@]1(CO)CC=CCC1 238691367 344819428 /nfs/dbraw/zinc/81/94/28/344819428.db2.gz ZXKSIFWAUGLNCH-QMMMGPOBSA-N -1 0 156.181 0.790 10 0 ACAERM O=C([O-])Cc1cc(O)cnc1F 238687941 344819456 /nfs/dbraw/zinc/81/94/56/344819456.db2.gz ZNPYZQVOMLOASI-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM O=C([O-])C1(c2cncc(O)c2)CC1 238697179 344819519 /nfs/dbraw/zinc/81/95/19/344819519.db2.gz LFBHSYLTEJNNFV-UHFFFAOYSA-N -1 0 179.175 0.903 10 0 ACAERM O=C([O-])Cc1ccnc(F)c1O 238696182 344819530 /nfs/dbraw/zinc/81/95/30/344819530.db2.gz SWPUXUQRSSUPIL-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM O=C([O-])Cc1ccnc(F)c1F 238696159 344819570 /nfs/dbraw/zinc/81/95/70/344819570.db2.gz IYYGPOVFCHKKCE-UHFFFAOYSA-N -1 0 173.118 0.987 10 0 ACAERM O=C([O-])c1cncnc1F 238697208 344819579 /nfs/dbraw/zinc/81/95/79/344819579.db2.gz YUWIZKOFVISAQL-UHFFFAOYSA-N -1 0 142.089 0.314 10 0 ACAERM O=C([O-])Cc1cc[nH]c(=O)c1F 238696301 344819669 /nfs/dbraw/zinc/81/96/69/344819669.db2.gz VIWCIJJAPZOGGO-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM Nc1cc(N)c(C(=O)[O-])cc1F 238696844 344819733 /nfs/dbraw/zinc/81/97/33/344819733.db2.gz IHMMBXFLBCCEGE-UHFFFAOYSA-N -1 0 170.143 0.688 10 0 ACAERM O=C([O-])c1cncc(OC(F)F)n1 238696427 344819771 /nfs/dbraw/zinc/81/97/71/344819771.db2.gz MKXKSGJIEXWIDL-UHFFFAOYSA-N -1 0 190.105 0.776 10 0 ACAERM O=C([O-])c1nc(Cl)nnc1Cl 238704797 344820614 /nfs/dbraw/zinc/82/06/14/344820614.db2.gz NOMQMWCQBXBVGS-UHFFFAOYSA-N -1 0 193.977 0.877 10 0 ACAERM O=C([O-])c1cc(=O)c2ncccc2o1 238716679 344821049 /nfs/dbraw/zinc/82/10/49/344821049.db2.gz QVTZCBJCAONEOI-UHFFFAOYSA-N -1 0 191.142 0.886 10 0 ACAERM O=C([O-])c1nccnc1OC(F)F 238712054 344821140 /nfs/dbraw/zinc/82/11/40/344821140.db2.gz RSBFBXBKYNLZIZ-UHFFFAOYSA-N -1 0 190.105 0.776 10 0 ACAERM O=C([O-])c1ncc2ccncn12 238710740 344821250 /nfs/dbraw/zinc/82/12/50/344821250.db2.gz BYWPLUYHOKJGHJ-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM O=C([O-])[C@H](O)c1ccc(F)cc1O 238719579 344821467 /nfs/dbraw/zinc/82/14/67/344821467.db2.gz RLQPRCXFVYZJGR-SSDOTTSWSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@H](O)c1cc(O)ccc1F 238719311 344821659 /nfs/dbraw/zinc/82/16/59/344821659.db2.gz GIHNSZJXURIMKF-SSDOTTSWSA-N -1 0 186.138 0.649 10 0 ACAERM O=c1cc([O-])c2cc(O)cc(O)c2o1 238720163 344821666 /nfs/dbraw/zinc/82/16/66/344821666.db2.gz BNOXJVAECJOVJF-UHFFFAOYSA-N -1 0 194.142 0.910 10 0 ACAERM O=C([O-])[C@H](O)c1cccc(O)c1F 238719984 344821690 /nfs/dbraw/zinc/82/16/90/344821690.db2.gz NMBXQPLDOBHFPF-SSDOTTSWSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@H](O)c1c(O)cccc1F 238718947 344821722 /nfs/dbraw/zinc/82/17/22/344821722.db2.gz JARBFXJIIGYLMC-SSDOTTSWSA-N -1 0 186.138 0.649 10 0 ACAERM O=C([O-])[C@H](O)c1cccc(F)c1O 238719901 344821725 /nfs/dbraw/zinc/82/17/25/344821725.db2.gz RKLZPKJHTAUPQJ-SSDOTTSWSA-N -1 0 186.138 0.649 10 0 ACAERM O=Cc1ncc([O-])cc1F 238729746 344822421 /nfs/dbraw/zinc/82/24/21/344822421.db2.gz OCVRPSROKULOJE-UHFFFAOYSA-N -1 0 141.101 0.739 10 0 ACAERM C[C@@H]1CC[C@]2(C1)OC(=O)[N-]C2=O 238804696 344822777 /nfs/dbraw/zinc/82/27/77/344822777.db2.gz ZDXRXNITWFAYEF-SVGQVSJJSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@@H]1CC[C@@]2(C1)OC(=O)[N-]C2=O 238803713 344822799 /nfs/dbraw/zinc/82/27/99/344822799.db2.gz ZDXRXNITWFAYEF-XRGYYRRGSA-N -1 0 169.180 0.812 10 0 ACAERM Cc1csc(C(=N[O-])C(=O)[O-])n1 245285661 344826490 /nfs/dbraw/zinc/82/64/90/344826490.db2.gz YILPWUVCUSKSOW-UHFFFAOYSA-N -1 0 186.192 0.714 10 0 ACAERM Cc1cc[n+]([O-])c(C(=O)[O-])c1 247851718 344826766 /nfs/dbraw/zinc/82/67/66/344826766.db2.gz VYCCXSVIYTWCRA-UHFFFAOYSA-N -1 0 153.137 0.327 10 0 ACAERM Cc1cc(C(=O)[O-])cc(C)[n+]1[O-] 247898187 344827099 /nfs/dbraw/zinc/82/70/99/344827099.db2.gz YJAAHCBDERJTNM-UHFFFAOYSA-N -1 0 167.164 0.635 10 0 ACAERM O=C([O-])CNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250653197 344838473 /nfs/dbraw/zinc/83/84/73/344838473.db2.gz MWNFCWIUWRSYBA-KVSKUHBBSA-N -1 0 183.207 0.233 10 0 ACAERM O=c1[n-]nc([C@H]2C[C@@H]3C[C@@H]3C2)o1 250644641 344838507 /nfs/dbraw/zinc/83/85/07/344838507.db2.gz JBURPQKSYUWHQP-FPFOFBBKSA-N -1 0 166.180 0.876 10 0 ACAERM O=C([O-])[C@@]1(CCO)C[C@@H]2C[C@@H]2C1 250653212 344838551 /nfs/dbraw/zinc/83/85/51/344838551.db2.gz MWXQKNLTDBHXCV-SRSLHRDFSA-N -1 0 170.208 0.870 10 0 ACAERM N#C[N-]C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250672730 344839231 /nfs/dbraw/zinc/83/92/31/344839231.db2.gz VNJFXRIHNVHWEG-KVSKUHBBSA-N -1 0 150.181 0.630 10 0 ACAERM O=C([O-])[C@]1(O)CC[C@@H]2C[C@@H]21 250665498 344839477 /nfs/dbraw/zinc/83/94/77/344839477.db2.gz RRCBQNWVZVTGBI-ZDLURKLDSA-N -1 0 142.154 0.232 10 0 ACAERM C[C@H]1C[C@H]([C@H](O)C(=O)[O-])C[C@@H](C)O1 250896101 344843360 /nfs/dbraw/zinc/84/33/60/344843360.db2.gz JIAQAISUFJROML-YWIQKCBGSA-N -1 0 188.223 0.636 10 0 ACAERM C[C@H]1C[C@H]([C@@H](O)C(=O)[O-])C[C@@H](C)O1 250896095 344843388 /nfs/dbraw/zinc/84/33/88/344843388.db2.gz JIAQAISUFJROML-ULAWRXDQSA-N -1 0 188.223 0.636 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CCOC[C@H]1C 251245318 344850464 /nfs/dbraw/zinc/85/04/64/344850464.db2.gz UKRPHXBIPNDJPF-SFYZADRCSA-N -1 0 187.239 0.570 10 0 ACAERM CC[C@H](C(=O)[O-])N1CCOC[C@H]1C 251245314 344850542 /nfs/dbraw/zinc/85/05/42/344850542.db2.gz UKRPHXBIPNDJPF-HTQZYQBOSA-N -1 0 187.239 0.570 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H]1CCO[C@H]1C 251370303 344852613 /nfs/dbraw/zinc/85/26/13/344852613.db2.gz QUWZEYWRJQOVMM-ACLDMZEESA-N -1 0 188.223 0.637 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@@H]1CCO[C@H]1C 251370307 344852897 /nfs/dbraw/zinc/85/28/97/344852897.db2.gz QUWZEYWRJQOVMM-LKEWCRSYSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1[C@H]1CCCO1 251538645 344856459 /nfs/dbraw/zinc/85/64/59/344856459.db2.gz YCNDRFSHDFNOFP-RRKCRQDMSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@@H]1[C@@H](NC(=O)C(=O)[O-])CC[C@H]1C 251691080 344866562 /nfs/dbraw/zinc/86/65/62/344866562.db2.gz AVHFPZOGRKIEDZ-VQVTYTSYSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H]1[C@H](C)CC[C@H]1NC(=O)C(=O)[O-] 251690989 344866704 /nfs/dbraw/zinc/86/67/04/344866704.db2.gz AVHFPZOGRKIEDZ-DSYKOEDSSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(O)CS[C@H](C)C1 252152684 344888448 /nfs/dbraw/zinc/88/84/48/344888448.db2.gz OTUNCLHPTIZTKB-JKMUOGBPSA-N -1 0 190.264 0.964 10 0 ACAERM CC[C@@H](C)N1CCOC[C@H]1C(=O)[O-] 251857399 344877128 /nfs/dbraw/zinc/87/71/28/344877128.db2.gz NXQSXPLSPIDLEI-SFYZADRCSA-N -1 0 187.239 0.570 10 0 ACAERM C[C@@H]1COCCN1[C@H](C)C(=O)[O-] 251856858 344877343 /nfs/dbraw/zinc/87/73/43/344877343.db2.gz SBZTUIFXGHAYSO-RNFRBKRXSA-N -1 0 173.212 0.180 10 0 ACAERM CC[C@H]1COCCN1[C@H](C)C(=O)[O-] 251909559 344880136 /nfs/dbraw/zinc/88/01/36/344880136.db2.gz XPHBRWRKQXGQGU-SFYZADRCSA-N -1 0 187.239 0.570 10 0 ACAERM CC[C@@H]1COCCN1[C@H](C)C(=O)[O-] 251909555 344880323 /nfs/dbraw/zinc/88/03/23/344880323.db2.gz XPHBRWRKQXGQGU-HTQZYQBOSA-N -1 0 187.239 0.570 10 0 ACAERM C[C@H]1C[C@](O)(C(=O)[O-])C[C@@H](C)O1 252126556 344886586 /nfs/dbraw/zinc/88/65/86/344886586.db2.gz LMGVUSFSXIXFQW-BDINMYNLSA-N -1 0 174.196 0.390 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)CS[C@H](C)C1 252152683 344888551 /nfs/dbraw/zinc/88/85/51/344888551.db2.gz OTUNCLHPTIZTKB-ATRFCDNQSA-N -1 0 190.264 0.964 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])[C@H](C)CC(=O)N1C 252445326 344896883 /nfs/dbraw/zinc/89/68/83/344896883.db2.gz XYTAUSZWLSHATG-CHKWXVPMSA-N -1 0 185.223 0.574 10 0 ACAERM C[C@@H]1CC(=O)N[C@H](C)[C@H]1C(=O)[O-] 252444908 344896950 /nfs/dbraw/zinc/89/69/50/344896950.db2.gz GPZKZGSETQWVPC-XAHCXIQSSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H]1CN([C@H](C)C(=O)[O-])[C@H](C)CO1 252446826 344897195 /nfs/dbraw/zinc/89/71/95/344897195.db2.gz BJJFGLSFWBGWOT-BWZBUEFSSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@@H]1NC(=O)C[C@@H](C)[C@@H]1C(=O)[O-] 252444909 344897216 /nfs/dbraw/zinc/89/72/16/344897216.db2.gz GPZKZGSETQWVPC-ZDLURKLDSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H]1CC(=O)N(C)[C@H](C)[C@H]1C(=O)[O-] 252445327 344897217 /nfs/dbraw/zinc/89/72/17/344897217.db2.gz XYTAUSZWLSHATG-JKMUOGBPSA-N -1 0 185.223 0.574 10 0 ACAERM O=c1[n-]nc([C@@H]2[C@H]3CCC[C@H]32)o1 252514027 344900676 /nfs/dbraw/zinc/90/06/76/344900676.db2.gz DLKYCORMIIAANW-FMCRUOTFSA-N -1 0 166.180 0.876 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCC[C@H]1O 252590068 344903752 /nfs/dbraw/zinc/90/37/52/344903752.db2.gz CLOHGEMHJFWEKL-LYFYHCNISA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCC[C@H]1O 252590069 344903769 /nfs/dbraw/zinc/90/37/69/344903769.db2.gz CLOHGEMHJFWEKL-RRKCRQDMSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](O)[C@@H](C)[C@H](C)C(=O)[O-] 252603778 344904380 /nfs/dbraw/zinc/90/43/80/344904380.db2.gz OHBGZOSBCSFXHF-ZLUOBGJFSA-N -1 0 146.186 0.724 10 0 ACAERM C[C@@H]1CN(C(=O)/C=C\C(=O)[O-])C[C@H]1C 252634530 344905601 /nfs/dbraw/zinc/90/56/01/344905601.db2.gz DXFUNYOKIVGDFG-PYWFFMSPSA-N -1 0 197.234 0.742 10 0 ACAERM C[C@@H]1C(=O)N([C@H](C)C(=O)[O-])C(=O)[C@H]1C 252634407 344905648 /nfs/dbraw/zinc/90/56/48/344905648.db2.gz DUSZXRIQMCKSGT-HCWXCVPCSA-N -1 0 199.206 0.101 10 0 ACAERM C[C@@H]1O[C@H](C)[C@@H](C(=O)[N-]C#N)[C@H]1C 252642816 344905852 /nfs/dbraw/zinc/90/58/52/344905852.db2.gz NEWQOKBFEVXWBA-HSNKUXOKSA-N -1 0 182.223 0.643 10 0 ACAERM C[C@@H]1OCC[C@]12C[C@H]2C(=O)[O-] 252742877 344911755 /nfs/dbraw/zinc/91/17/55/344911755.db2.gz KXTWAUZEBXKMLC-HAFWLYHUSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@@H]1OCC[C@@]12C[C@H]2C(=O)[O-] 252742878 344911787 /nfs/dbraw/zinc/91/17/87/344911787.db2.gz KXTWAUZEBXKMLC-VMHSAVOQSA-N -1 0 156.181 0.886 10 0 ACAERM O=CNC[C@H]1CC[C@H](C(=O)[O-])CC1 253116230 344927533 /nfs/dbraw/zinc/92/75/33/344927533.db2.gz FZISGRNKIYRSHU-ZKCHVHJHSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N[C@H]1C[C@H]1C 253248859 344932043 /nfs/dbraw/zinc/93/20/43/344932043.db2.gz UQOHZTNCLUTKGV-SRQIZXRXSA-N -1 0 171.196 0.232 10 0 ACAERM Nc1nc([C@@H]2[C@H]3CCC[C@H]32)[n-]c(=O)n1 253619137 344934970 /nfs/dbraw/zinc/93/49/70/344934970.db2.gz QQQKSAAONJXVIJ-FMCRUOTFSA-N -1 0 192.222 0.673 10 0 ACAERM O=C([O-])COc1ccc(C=NO)cc1 254350334 344935370 /nfs/dbraw/zinc/93/53/70/344935370.db2.gz MGXCJULNFVTIHE-UHFFFAOYSA-N -1 0 195.174 0.958 10 0 ACAERM O=C([O-])CON=Cc1ccccc1O 254372062 344935598 /nfs/dbraw/zinc/93/55/98/344935598.db2.gz BFOXFTVQNCHKJJ-UHFFFAOYSA-N -1 0 195.174 0.827 10 0 ACAERM C=C(C(=O)[O-])N(C(C)=O)C1CC1 256047902 344936744 /nfs/dbraw/zinc/93/67/44/344936744.db2.gz PGKNGKQOCRLEIV-UHFFFAOYSA-N -1 0 169.180 0.596 10 0 ACAERM CCn1nc2c(c1C(=O)[O-])COCC2 257840772 344942690 /nfs/dbraw/zinc/94/26/90/344942690.db2.gz LZWZHEJBASLCBA-UHFFFAOYSA-N -1 0 196.206 0.674 10 0 ACAERM COCc1cc(C(=O)[O-])ncn1 258445247 344944407 /nfs/dbraw/zinc/94/44/07/344944407.db2.gz FISGLDVFGYYRNE-UHFFFAOYSA-N -1 0 168.152 0.321 10 0 ACAERM C[C@@]1(C(=O)[O-])COCC1(F)F 258563915 344944610 /nfs/dbraw/zinc/94/46/10/344944610.db2.gz QURFLSSIPXGDCR-YFKPBYRVSA-N -1 0 166.123 0.743 10 0 ACAERM C[C@]1(C(=O)[O-])COCC1(F)F 258563912 344944912 /nfs/dbraw/zinc/94/49/12/344944912.db2.gz QURFLSSIPXGDCR-RXMQYKEDSA-N -1 0 166.123 0.743 10 0 ACAERM COCC[C@@H](F)C(=O)[O-] 258635412 344945263 /nfs/dbraw/zinc/94/52/63/344945263.db2.gz YFZBPCPVWRZASC-SCSAIBSYSA-N -1 0 136.122 0.446 10 0 ACAERM COCC[C@H](F)C(=O)[O-] 258635395 344945446 /nfs/dbraw/zinc/94/54/46/344945446.db2.gz YFZBPCPVWRZASC-BYPYZUCNSA-N -1 0 136.122 0.446 10 0 ACAERM COC(=O)Cn1[n-]c(C)cc1=O 260838174 344954001 /nfs/dbraw/zinc/95/40/01/344954001.db2.gz YCYXOTWRMFERPB-UHFFFAOYSA-N -1 0 170.168 0.070 10 0 ACAERM COC(=O)[C@H](C)n1[n-]c(C)cc1=O 260840154 344954084 /nfs/dbraw/zinc/95/40/84/344954084.db2.gz YQTXRXBSBFQMJY-LURJTMIESA-N -1 0 184.195 0.631 10 0 ACAERM COC(=O)[C@@H](C)n1[n-]c(C)cc1=O 260840156 344954137 /nfs/dbraw/zinc/95/41/37/344954137.db2.gz YQTXRXBSBFQMJY-ZCFIWIBFSA-N -1 0 184.195 0.631 10 0 ACAERM CCOC(=O)[C@@H]1[C@H]2C[C@H](C(=O)[O-])C[C@H]21 260997035 344954603 /nfs/dbraw/zinc/95/46/03/344954603.db2.gz RPMCBLIQMGIUED-ODANAHCNSA-N -1 0 198.218 0.906 10 0 ACAERM O=C([O-])c1nnsc1-c1cn[nH]n1 261361163 344955972 /nfs/dbraw/zinc/95/59/72/344955972.db2.gz DRSJGNAGKSTMSL-UHFFFAOYSA-N -1 0 197.179 0.021 10 0 ACAERM O=CN1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] 299894952 344958249 /nfs/dbraw/zinc/95/82/49/344958249.db2.gz CJERWYHGBLSPCT-FXQIFTODSA-N -1 0 183.207 0.328 10 0 ACAERM O=CN1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] 299894953 344958398 /nfs/dbraw/zinc/95/83/98/344958398.db2.gz CJERWYHGBLSPCT-RNJXMRFFSA-N -1 0 183.207 0.328 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](c2nnc[nH]2)C1 300044962 344965122 /nfs/dbraw/zinc/96/51/22/344965122.db2.gz GTVIYMPEECXWED-WDSKDSINSA-N -1 0 181.195 0.773 10 0 ACAERM CC[C@@H]1CC[C@](O)(S(=O)(=O)[O-])C1 300048498 344966999 /nfs/dbraw/zinc/96/69/99/344966999.db2.gz KPHQECFYEHWHKX-RQJHMYQMSA-N -1 0 194.252 0.773 10 0 ACAERM C[C@@H]1OCC[C@]1(C)N/C=C/C(=O)[O-] 300375118 344979112 /nfs/dbraw/zinc/97/91/12/344979112.db2.gz PCYLEROLLLGODS-AUQQLDAUSA-N -1 0 185.223 0.742 10 0 ACAERM CCC[C@@H]1C[C@@H]1N1C(=O)[N-]C(=O)C1=O 300379842 344979652 /nfs/dbraw/zinc/97/96/52/344979652.db2.gz HQIVEHMGVCRIHV-RITPCOANSA-N -1 0 196.206 0.253 10 0 ACAERM CC[C@@H]1OCC[C@@H]1c1n[n-]c(=O)o1 300392486 344981710 /nfs/dbraw/zinc/98/17/10/344981710.db2.gz YXZSOYLAKVQPSV-WDSKDSINSA-N -1 0 184.195 0.645 10 0 ACAERM Nc1cnc(-c2cscn2)[nH]c1=O 300721694 344983405 /nfs/dbraw/zinc/98/34/05/344983405.db2.gz CVCYRLVZSOILPH-UHFFFAOYSA-N -1 0 194.219 0.888 10 0 ACAERM C[NH2+]Cc1cnc(NC2CC2)[nH]c1=O 300728831 344984337 /nfs/dbraw/zinc/98/43/37/344984337.db2.gz HHPJLWUCYNPFOC-UHFFFAOYSA-N -1 0 194.238 0.476 10 0 ACAERM Cc1cc(C(=O)[O-])nc(NO)n1 300743647 344985704 /nfs/dbraw/zinc/98/57/04/344985704.db2.gz BUXUIXZAALNCAG-UHFFFAOYSA-N -1 0 169.140 0.284 10 0 ACAERM CCCn1[n-]ncc1=S 300746086 344986881 /nfs/dbraw/zinc/98/68/81/344986881.db2.gz CSRPFQYIHOZSKC-UHFFFAOYSA-N -1 0 143.215 0.977 10 0 ACAERM Cn1c(Cl)cnc1[C@@H](O)C(=O)[O-] 300746705 344987358 /nfs/dbraw/zinc/98/73/58/344987358.db2.gz DCAOTKGOCQLKES-SCSAIBSYSA-N -1 0 190.586 0.192 10 0 ACAERM Cn1c(Cl)cnc1[C@H](O)C(=O)[O-] 300746703 344987506 /nfs/dbraw/zinc/98/75/06/344987506.db2.gz DCAOTKGOCQLKES-BYPYZUCNSA-N -1 0 190.586 0.192 10 0 ACAERM Cc1ncc(C(=O)[O-])c(NO)n1 300747319 344987631 /nfs/dbraw/zinc/98/76/31/344987631.db2.gz DHIJFTFHVVARJI-UHFFFAOYSA-N -1 0 169.140 0.284 10 0 ACAERM Cn1c(Cl)cnc1[C@H](N)C(=O)[O-] 300749662 344987987 /nfs/dbraw/zinc/98/79/87/344987987.db2.gz FXMRIBRQWZTRHU-BYPYZUCNSA-N -1 0 189.602 0.158 10 0 ACAERM Cn1c(Cl)cnc1[C@@H](N)C(=O)[O-] 300749663 344988246 /nfs/dbraw/zinc/98/82/46/344988246.db2.gz FXMRIBRQWZTRHU-SCSAIBSYSA-N -1 0 189.602 0.158 10 0 ACAERM Nc1cnc([C@H]2CCOC2)[nH]c1=O 300759268 344990745 /nfs/dbraw/zinc/99/07/45/344990745.db2.gz VSUWIVMWQOCQAY-YFKPBYRVSA-N -1 0 181.195 0.268 10 0 ACAERM Nc1cnc([C@@H]2CCOC2)[nH]c1=O 300759267 344990778 /nfs/dbraw/zinc/99/07/78/344990778.db2.gz VSUWIVMWQOCQAY-RXMQYKEDSA-N -1 0 181.195 0.268 10 0 ACAERM O=c1[nH]c(NC2CC2)ncc1CO 300758708 344990871 /nfs/dbraw/zinc/99/08/71/344990871.db2.gz VOQYJOFHTYEEOP-UHFFFAOYSA-N -1 0 181.195 0.249 10 0 ACAERM O=C([O-])[C@@]1(CO)C[C@@H]2C[C@@H]2C1 300759575 344991231 /nfs/dbraw/zinc/99/12/31/344991231.db2.gz LOZYCFQTDPQQEL-UQWHLADISA-N -1 0 156.181 0.480 10 0 ACAERM COc1cnc(N)cc1C(=O)[O-] 300764974 344992434 /nfs/dbraw/zinc/99/24/34/344992434.db2.gz OLWOOHYCANBNNQ-UHFFFAOYSA-N -1 0 168.152 0.371 10 0 ACAERM O=C([O-])[C@@]1(CO)CCCCC1=O 300765957 344993155 /nfs/dbraw/zinc/99/31/55/344993155.db2.gz OQUDVIDHOURERW-MRVPVSSYSA-N -1 0 172.180 0.193 10 0 ACAERM O=C([O-])[C@]1(CO)CCCCC1=O 300765958 344993357 /nfs/dbraw/zinc/99/33/57/344993357.db2.gz OQUDVIDHOURERW-QMMMGPOBSA-N -1 0 172.180 0.193 10 0 ACAERM Cn1nncc1-c1cn[nH]c(=S)c1 300787318 344997599 /nfs/dbraw/zinc/99/75/99/344997599.db2.gz BGRIPMYHSKAAJC-UHFFFAOYSA-N -1 0 193.235 0.561 10 0 ACAERM O=C([O-])/C=C/C=C1/CCOC1 300790169 344998405 /nfs/dbraw/zinc/99/84/05/344998405.db2.gz SYCJNZQQIAASAD-NFMCMQEZSA-N -1 0 154.165 0.974 10 0 ACAERM CCn1[n-]ncc1=S 300791521 344998975 /nfs/dbraw/zinc/99/89/75/344998975.db2.gz YEFKIGOPSFZUMZ-UHFFFAOYSA-N -1 0 129.188 0.587 10 0 ACAERM CNC(=O)c1ccccc1CC(=O)[O-] 300810269 345000680 /nfs/dbraw/zinc/00/06/80/345000680.db2.gz YAIKRHACLMNCKY-UHFFFAOYSA-N -1 0 193.202 0.673 10 0 ACAERM O=CN1CCCCCC[C@@H]1C(=O)[O-] 300813621 345001160 /nfs/dbraw/zinc/00/11/60/345001160.db2.gz ATVDQENCFHYQJE-MRVPVSSYSA-N -1 0 185.223 0.862 10 0 ACAERM O=CN1CCCCCC[C@H]1C(=O)[O-] 300813622 345001221 /nfs/dbraw/zinc/00/12/21/345001221.db2.gz ATVDQENCFHYQJE-QMMMGPOBSA-N -1 0 185.223 0.862 10 0 ACAERM O=C1[N-]C(=O)[C@@]2(CCCSC2)O1 300819397 345001550 /nfs/dbraw/zinc/00/15/50/345001550.db2.gz BHFZKPABMPDWKN-ZETCQYMHSA-N -1 0 187.220 0.519 10 0 ACAERM C[C@@H]1COCC[C@@H]1[C@@H](O)C(=O)[O-] 300819374 345001578 /nfs/dbraw/zinc/00/15/78/345001578.db2.gz BHBGTLHIUYWNBG-DSYKOEDSSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1COCC[C@H]1[C@H](O)C(=O)[O-] 300819378 345001623 /nfs/dbraw/zinc/00/16/23/345001623.db2.gz BHBGTLHIUYWNBG-QYNIQEEDSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1COCC[C@@H]1[C@H](O)C(=O)[O-] 300819381 345001784 /nfs/dbraw/zinc/00/17/84/345001784.db2.gz BHBGTLHIUYWNBG-VQVTYTSYSA-N -1 0 174.196 0.105 10 0 ACAERM O=C1[N-]C(=O)[C@]2(CCCSC2)O1 300819395 345001877 /nfs/dbraw/zinc/00/18/77/345001877.db2.gz BHFZKPABMPDWKN-SSDOTTSWSA-N -1 0 187.220 0.519 10 0 ACAERM C[C@@H]1COCC[C@H]1[C@@H](O)C(=O)[O-] 300819376 345002005 /nfs/dbraw/zinc/00/20/05/345002005.db2.gz BHBGTLHIUYWNBG-FSDSQADBSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@](CO)(C(=O)[O-])C1CC1 300833896 345003630 /nfs/dbraw/zinc/00/36/30/345003630.db2.gz KXEROEJYKFKHBK-ZETCQYMHSA-N -1 0 144.170 0.480 10 0 ACAERM C[C@@]1(CC2CC2)OC(=O)[N-]C1=O 300832074 345003454 /nfs/dbraw/zinc/00/34/54/345003454.db2.gz CJYSEHQSCAALRN-QMMMGPOBSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@](CO)(C(=O)[O-])C1CC1 300833893 345003498 /nfs/dbraw/zinc/00/34/98/345003498.db2.gz KXEROEJYKFKHBK-SSDOTTSWSA-N -1 0 144.170 0.480 10 0 ACAERM C[C@]1(CC2CC2)OC(=O)[N-]C1=O 300832069 345003679 /nfs/dbraw/zinc/00/36/79/345003679.db2.gz CJYSEHQSCAALRN-MRVPVSSYSA-N -1 0 169.180 0.812 10 0 ACAERM Cc1cc(NC[C@H](C)C(=O)[O-])nn1C 300832742 345003716 /nfs/dbraw/zinc/00/37/16/345003716.db2.gz CROINPHYWOKAAV-LURJTMIESA-N -1 0 197.238 0.861 10 0 ACAERM Cc1cc(NC[C@@H](C)C(=O)[O-])nn1C 300832743 345003762 /nfs/dbraw/zinc/00/37/62/345003762.db2.gz CROINPHYWOKAAV-ZCFIWIBFSA-N -1 0 197.238 0.861 10 0 ACAERM O=C([O-])c1cn(-c2cnoc2)cn1 300834741 345004069 /nfs/dbraw/zinc/00/40/69/345004069.db2.gz CLHYVMHFHPTSEM-UHFFFAOYSA-N -1 0 179.135 0.559 10 0 ACAERM O=C([O-])c1cn(Cc2ncc[nH]2)cn1 300842535 345004726 /nfs/dbraw/zinc/00/47/26/345004726.db2.gz DKMIFWCCHDJDOO-UHFFFAOYSA-N -1 0 192.178 0.353 10 0 ACAERM O=C([O-])c1cn(-c2ncc[nH]2)cn1 300850363 345005275 /nfs/dbraw/zinc/00/52/75/345005275.db2.gz FEHVQXPYXKTEDU-UHFFFAOYSA-N -1 0 178.151 0.294 10 0 ACAERM O=C([O-])c1cncnc1NCC1CC1 300853344 345005841 /nfs/dbraw/zinc/00/58/41/345005841.db2.gz HZMKVAIYDWABFC-UHFFFAOYSA-N -1 0 193.206 0.997 10 0 ACAERM Fc1cncc(-n2nn[n-]c2=S)c1 300882314 345008538 /nfs/dbraw/zinc/00/85/38/345008538.db2.gz AFVVULFJCQBRRE-UHFFFAOYSA-N -1 0 197.198 0.485 10 0 ACAERM Cc1cc(NCC(=O)[O-])nn1C 300888846 345009157 /nfs/dbraw/zinc/00/91/57/345009157.db2.gz OEHMRRNEPZVIGJ-UHFFFAOYSA-N -1 0 169.184 0.225 10 0 ACAERM Cc1cc(N=CCC(=O)[O-])nn1C 300888208 345009189 /nfs/dbraw/zinc/00/91/89/345009189.db2.gz OBFBCFSBYLYZMS-ONEGZZNKSA-N -1 0 181.195 0.739 10 0 ACAERM COc1nc2nc(C(=O)[O-])ccc2o1 300890749 345009715 /nfs/dbraw/zinc/00/97/15/345009715.db2.gz MKRIFEIFDSJQLB-UHFFFAOYSA-N -1 0 194.146 0.930 10 0 ACAERM CCn1ccc(NCC(=O)[O-])n1 300895990 345010228 /nfs/dbraw/zinc/01/02/28/345010228.db2.gz PHOZNJCJIUFXSP-UHFFFAOYSA-N -1 0 169.184 0.400 10 0 ACAERM CCn1c(C(=O)[O-])cc(O)cc1=O 300913727 345012626 /nfs/dbraw/zinc/01/26/26/345012626.db2.gz YHXCIHXPKULBPX-UHFFFAOYSA-N -1 0 183.163 0.272 10 0 ACAERM CN(C)N=c1nc[nH]cc1C(=O)[O-] 300936175 345015753 /nfs/dbraw/zinc/01/57/53/345015753.db2.gz ROKMJAUTOLSFFA-UHFFFAOYSA-N -1 0 182.183 0.063 10 0 ACAERM Cc1csc([C@H]2OC(=O)[N-]C2=O)n1 300936246 345015674 /nfs/dbraw/zinc/01/56/74/345015674.db2.gz DHUULDBDSJQOKP-BYPYZUCNSA-N -1 0 198.203 0.759 10 0 ACAERM Cc1csc([C@@H]2OC(=O)[N-]C2=O)n1 300936252 345015717 /nfs/dbraw/zinc/01/57/17/345015717.db2.gz DHUULDBDSJQOKP-SCSAIBSYSA-N -1 0 198.203 0.759 10 0 ACAERM CC[C@H](C)[C@H]1OC(=O)[N-]C1=O 300940856 345016099 /nfs/dbraw/zinc/01/60/99/345016099.db2.gz DPPNUAMUYFRNBM-CRCLSJGQSA-N -1 0 157.169 0.668 10 0 ACAERM CC[C@@H](C)[C@@H]1OC(=O)[N-]C1=O 300940860 345016205 /nfs/dbraw/zinc/01/62/05/345016205.db2.gz DPPNUAMUYFRNBM-UHNVWZDZSA-N -1 0 157.169 0.668 10 0 ACAERM CC[C@@H](C)[C@H]1OC(=O)[N-]C1=O 300940858 345016264 /nfs/dbraw/zinc/01/62/64/345016264.db2.gz DPPNUAMUYFRNBM-RFZPGFLSSA-N -1 0 157.169 0.668 10 0 ACAERM CC[C@H](C)[C@@H]1OC(=O)[N-]C1=O 300940862 345016297 /nfs/dbraw/zinc/01/62/97/345016297.db2.gz DPPNUAMUYFRNBM-WHFBIAKZSA-N -1 0 157.169 0.668 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@@H]2CCSC2)O1 300947613 345017209 /nfs/dbraw/zinc/01/72/09/345017209.db2.gz FEDKJUBGZVVLBU-UHNVWZDZSA-N -1 0 187.220 0.375 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@H]2CCSC2)O1 300947605 345017252 /nfs/dbraw/zinc/01/72/52/345017252.db2.gz FEDKJUBGZVVLBU-CRCLSJGQSA-N -1 0 187.220 0.375 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@@H]2CCSC2)O1 300947609 345017358 /nfs/dbraw/zinc/01/73/58/345017358.db2.gz FEDKJUBGZVVLBU-RFZPGFLSSA-N -1 0 187.220 0.375 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@H]2CCSC2)O1 300947617 345017417 /nfs/dbraw/zinc/01/74/17/345017417.db2.gz FEDKJUBGZVVLBU-WHFBIAKZSA-N -1 0 187.220 0.375 10 0 ACAERM CCn1ccc(N=CCC(=O)[O-])n1 300946442 345017456 /nfs/dbraw/zinc/01/74/56/345017456.db2.gz YTAATNIJRAJWLJ-HWKANZROSA-N -1 0 181.195 0.913 10 0 ACAERM CO[C@H](C)[C@]1(C)OC(=O)[N-]C1=O 300955119 345018194 /nfs/dbraw/zinc/01/81/94/345018194.db2.gz FTGCWCQXOCFIKR-FBCQKBJTSA-N -1 0 173.168 0.046 10 0 ACAERM O=C1[N-]C(=O)C2(CCC2)O1 300954397 345018219 /nfs/dbraw/zinc/01/82/19/345018219.db2.gz FRHCUXRQCWPSJH-UHFFFAOYSA-N -1 0 141.126 0.176 10 0 ACAERM CO[C@@H](C)[C@@]1(C)OC(=O)[N-]C1=O 300955122 345018252 /nfs/dbraw/zinc/01/82/52/345018252.db2.gz FTGCWCQXOCFIKR-MHTLYPKNSA-N -1 0 173.168 0.046 10 0 ACAERM CO[C@@H](C)[C@]1(C)OC(=O)[N-]C1=O 300955120 345018264 /nfs/dbraw/zinc/01/82/64/345018264.db2.gz FTGCWCQXOCFIKR-FFWSUHOLSA-N -1 0 173.168 0.046 10 0 ACAERM CO[C@H](C)[C@@]1(C)OC(=O)[N-]C1=O 300955117 345018403 /nfs/dbraw/zinc/01/84/03/345018403.db2.gz FTGCWCQXOCFIKR-CLZZGJSISA-N -1 0 173.168 0.046 10 0 ACAERM O=C1[N-]C(=O)[C@]2(CCSC2)O1 300971671 345020088 /nfs/dbraw/zinc/02/00/88/345020088.db2.gz HGDVTDAPNFFQED-ZCFIWIBFSA-N -1 0 173.193 0.129 10 0 ACAERM O=C1[N-]C(=O)[C@@]2(CCSC2)O1 300971668 345020441 /nfs/dbraw/zinc/02/04/41/345020441.db2.gz HGDVTDAPNFFQED-LURJTMIESA-N -1 0 173.193 0.129 10 0 ACAERM C[C@H]1CCC[C@@]12OC(=O)[N-]C2=O 300977095 345020643 /nfs/dbraw/zinc/02/06/43/345020643.db2.gz HSHUJFCGBMSYKC-YLWLKBPMSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@@H]1COCC[C@H]1N/C=C/C(=O)[O-] 300976313 345020650 /nfs/dbraw/zinc/02/06/50/345020650.db2.gz HQVILGTWHAXMSF-WGAMGKKUSA-N -1 0 185.223 0.599 10 0 ACAERM C[C@H]1COCC[C@@H]1N/C=C/C(=O)[O-] 300976312 345020662 /nfs/dbraw/zinc/02/06/62/345020662.db2.gz HQVILGTWHAXMSF-POSAZWSLSA-N -1 0 185.223 0.599 10 0 ACAERM C[C@H]1CCC[C@]12OC(=O)[N-]C2=O 300977091 345020693 /nfs/dbraw/zinc/02/06/93/345020693.db2.gz HSHUJFCGBMSYKC-XNCJUZBTSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@H]1COCC[C@H]1N/C=C/C(=O)[O-] 300976308 345020750 /nfs/dbraw/zinc/02/07/50/345020750.db2.gz HQVILGTWHAXMSF-IOEWOSKSSA-N -1 0 185.223 0.599 10 0 ACAERM C[C@@H]1CCC[C@]12OC(=O)[N-]C2=O 300977093 345020787 /nfs/dbraw/zinc/02/07/87/345020787.db2.gz HSHUJFCGBMSYKC-XRGYYRRGSA-N -1 0 169.180 0.812 10 0 ACAERM CNC(=O)c1ccncc1C(=O)[O-] 300979796 345020813 /nfs/dbraw/zinc/02/08/13/345020813.db2.gz UCNTWIUPKKYJTD-UHFFFAOYSA-N -1 0 180.163 0.139 10 0 ACAERM C[C@@H]1CCC[C@@]12OC(=O)[N-]C2=O 300977088 345020837 /nfs/dbraw/zinc/02/08/37/345020837.db2.gz HSHUJFCGBMSYKC-SVGQVSJJSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@@H]1COCC[C@@H]1N/C=C/C(=O)[O-] 300976309 345020890 /nfs/dbraw/zinc/02/08/90/345020890.db2.gz HQVILGTWHAXMSF-KHMYBQILSA-N -1 0 185.223 0.599 10 0 ACAERM Cc1c([C@H]2OC(=O)[N-]C2=O)cnn1C 300978634 345020984 /nfs/dbraw/zinc/02/09/84/345020984.db2.gz HWYUUHCLQSRIIU-ZCFIWIBFSA-N -1 0 195.178 0.036 10 0 ACAERM Cc1c([C@@H]2OC(=O)[N-]C2=O)cnn1C 300978632 345020990 /nfs/dbraw/zinc/02/09/90/345020990.db2.gz HWYUUHCLQSRIIU-LURJTMIESA-N -1 0 195.178 0.036 10 0 ACAERM O=C1[N-]C(=O)[C@H](c2cscn2)O1 300980996 345021378 /nfs/dbraw/zinc/02/13/78/345021378.db2.gz IDGIVVRQNFNHGM-BYPYZUCNSA-N -1 0 184.176 0.451 10 0 ACAERM O=C1[N-]C(=O)[C@@H](c2cscn2)O1 300980999 345021387 /nfs/dbraw/zinc/02/13/87/345021387.db2.gz IDGIVVRQNFNHGM-SCSAIBSYSA-N -1 0 184.176 0.451 10 0 ACAERM C[C@@H]1COCC[C@@]12OC(=O)[N-]C2=O 300984196 345021677 /nfs/dbraw/zinc/02/16/77/345021677.db2.gz IPCQRHLOLMJOIF-SVGQVSJJSA-N -1 0 185.179 0.048 10 0 ACAERM C[C@H]1COCC[C@@]12OC(=O)[N-]C2=O 300984203 345021975 /nfs/dbraw/zinc/02/19/75/345021975.db2.gz IPCQRHLOLMJOIF-YLWLKBPMSA-N -1 0 185.179 0.048 10 0 ACAERM C[C@H]1COCC[C@]12OC(=O)[N-]C2=O 300984198 345021990 /nfs/dbraw/zinc/02/19/90/345021990.db2.gz IPCQRHLOLMJOIF-XNCJUZBTSA-N -1 0 185.179 0.048 10 0 ACAERM Cc1ccn([C@@H](F)C(=O)[O-])c(=O)n1 300984948 345022049 /nfs/dbraw/zinc/02/20/49/345022049.db2.gz ZEWACVXJRZXGRV-RXMQYKEDSA-N -1 0 186.142 0.104 10 0 ACAERM C[C@@H]1COCC[C@]12OC(=O)[N-]C2=O 300984200 345022159 /nfs/dbraw/zinc/02/21/59/345022159.db2.gz IPCQRHLOLMJOIF-XRGYYRRGSA-N -1 0 185.179 0.048 10 0 ACAERM Cc1ccn([C@H](F)C(=O)[O-])c(=O)n1 300984950 345022176 /nfs/dbraw/zinc/02/21/76/345022176.db2.gz ZEWACVXJRZXGRV-YFKPBYRVSA-N -1 0 186.142 0.104 10 0 ACAERM O=C([O-])/C=C1/CC(=O)N2CCC[C@H]12 300991532 345022455 /nfs/dbraw/zinc/02/24/55/345022455.db2.gz JJZUAVOCBURUIT-KXTMECRCSA-N -1 0 181.191 0.392 10 0 ACAERM CO[C@]1(C(=O)[O-])CCOC[C@@H]1C 300990289 345022519 /nfs/dbraw/zinc/02/25/19/345022519.db2.gz JGOGBUGOXCNVPE-POYBYMJQSA-N -1 0 174.196 0.513 10 0 ACAERM CO[C@]1(C(=O)[O-])CCOC[C@H]1C 300990286 345022527 /nfs/dbraw/zinc/02/25/27/345022527.db2.gz JGOGBUGOXCNVPE-HTRCEHHLSA-N -1 0 174.196 0.513 10 0 ACAERM O=C([O-])C(=O)Nc1cncc(F)c1 300990170 345022528 /nfs/dbraw/zinc/02/25/28/345022528.db2.gz UWTIXTOXFPLOSP-UHFFFAOYSA-N -1 0 184.126 0.244 10 0 ACAERM O=C([O-])/C=C1/CC(=O)N2CCC[C@@H]12 300991534 345022605 /nfs/dbraw/zinc/02/26/05/345022605.db2.gz JJZUAVOCBURUIT-RBSILHGTSA-N -1 0 181.191 0.392 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCOC[C@H]1C 300990726 345022670 /nfs/dbraw/zinc/02/26/70/345022670.db2.gz JGOGBUGOXCNVPE-SVRRBLITSA-N -1 0 174.196 0.513 10 0 ACAERM O=C1[N-]C(=O)[C@@H](c2cccnc2)O1 300995551 345023172 /nfs/dbraw/zinc/02/31/72/345023172.db2.gz JXKZWHNIEMWJJF-ZCFIWIBFSA-N -1 0 178.147 0.389 10 0 ACAERM O=C1[N-]C(=O)[C@H](c2cccnc2)O1 300995546 345023213 /nfs/dbraw/zinc/02/32/13/345023213.db2.gz JXKZWHNIEMWJJF-LURJTMIESA-N -1 0 178.147 0.389 10 0 ACAERM COC(C)(C)c1cc(C(=O)[O-])n[nH]1 301001327 345023964 /nfs/dbraw/zinc/02/39/64/345023964.db2.gz MYAAZBMINPLVDR-UHFFFAOYSA-N -1 0 184.195 0.989 10 0 ACAERM CC(C)C[C@@H]1OC(=O)[N-]C1=O 301008699 345025147 /nfs/dbraw/zinc/02/51/47/345025147.db2.gz LRLGZFVVCFTMLO-YFKPBYRVSA-N -1 0 157.169 0.668 10 0 ACAERM C[C@@H]1C[C@]2(CCO1)OC(=O)[N-]C2=O 301007391 345025195 /nfs/dbraw/zinc/02/51/95/345025195.db2.gz LMYMIVKPYRQPKM-XRGYYRRGSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@H]1C[C@]2(CCO1)OC(=O)[N-]C2=O 301007388 345025203 /nfs/dbraw/zinc/02/52/03/345025203.db2.gz LMYMIVKPYRQPKM-XNCJUZBTSA-N -1 0 185.179 0.191 10 0 ACAERM CC(C)C[C@H]1OC(=O)[N-]C1=O 301008698 345025249 /nfs/dbraw/zinc/02/52/49/345025249.db2.gz LRLGZFVVCFTMLO-RXMQYKEDSA-N -1 0 157.169 0.668 10 0 ACAERM C[C@H]1C[C@@]2(CCO1)OC(=O)[N-]C2=O 301007395 345025306 /nfs/dbraw/zinc/02/53/06/345025306.db2.gz LMYMIVKPYRQPKM-YLWLKBPMSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@@H]1C[C@@]2(CCO1)OC(=O)[N-]C2=O 301007383 345025312 /nfs/dbraw/zinc/02/53/12/345025312.db2.gz LMYMIVKPYRQPKM-SVGQVSJJSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@H]1SCC[C@@]12OC(=O)[N-]C2=O 301012912 345025685 /nfs/dbraw/zinc/02/56/85/345025685.db2.gz MFDBFCPATZAQHH-CLZZGJSISA-N -1 0 187.220 0.517 10 0 ACAERM C[C@@H]1SCC[C@@]12OC(=O)[N-]C2=O 301012919 345025720 /nfs/dbraw/zinc/02/57/20/345025720.db2.gz MFDBFCPATZAQHH-MHTLYPKNSA-N -1 0 187.220 0.517 10 0 ACAERM C[C@@H]1SCC[C@]12OC(=O)[N-]C2=O 301012916 345025816 /nfs/dbraw/zinc/02/58/16/345025816.db2.gz MFDBFCPATZAQHH-FFWSUHOLSA-N -1 0 187.220 0.517 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@@H]2CCCOC2)O1 301013424 345025843 /nfs/dbraw/zinc/02/58/43/345025843.db2.gz MGWJBMRXBGAPQA-PHDIDXHHSA-N -1 0 185.179 0.048 10 0 ACAERM CCOC1CC2(C1)OC(=O)[N-]C2=O 301012977 345025864 /nfs/dbraw/zinc/02/58/64/345025864.db2.gz MFMJTXBWJGIVEF-UHFFFAOYSA-N -1 0 185.179 0.191 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@@H]2CCCOC2)O1 301013426 345025878 /nfs/dbraw/zinc/02/58/78/345025878.db2.gz MGWJBMRXBGAPQA-RITPCOANSA-N -1 0 185.179 0.048 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@H]2CCCOC2)O1 301013422 345025914 /nfs/dbraw/zinc/02/59/14/345025914.db2.gz MGWJBMRXBGAPQA-NTSWFWBYSA-N -1 0 185.179 0.048 10 0 ACAERM C[C@H]1SCC[C@]12OC(=O)[N-]C2=O 301012914 345025922 /nfs/dbraw/zinc/02/59/22/345025922.db2.gz MFDBFCPATZAQHH-FBCQKBJTSA-N -1 0 187.220 0.517 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@H]2CCCOC2)O1 301013428 345026026 /nfs/dbraw/zinc/02/60/26/345026026.db2.gz MGWJBMRXBGAPQA-WDSKDSINSA-N -1 0 185.179 0.048 10 0 ACAERM CC[C@@]1(COC)OC(=O)[N-]C1=O 301014551 345026316 /nfs/dbraw/zinc/02/63/16/345026316.db2.gz MLIMDPPGHODCKL-ZETCQYMHSA-N -1 0 173.168 0.048 10 0 ACAERM CC[C@]1(COC)OC(=O)[N-]C1=O 301014550 345026327 /nfs/dbraw/zinc/02/63/27/345026327.db2.gz MLIMDPPGHODCKL-SSDOTTSWSA-N -1 0 173.168 0.048 10 0 ACAERM C[C@H]1C[C@]2(CS1)OC(=O)[N-]C2=O 301018257 345026990 /nfs/dbraw/zinc/02/69/90/345026990.db2.gz MYEMCXSIMGVZAU-MHTLYPKNSA-N -1 0 187.220 0.517 10 0 ACAERM CC[C@]1(C2CC2)OC(=O)[N-]C1=O 301019598 345027019 /nfs/dbraw/zinc/02/70/19/345027019.db2.gz NGOUAWOHLXWWPJ-MRVPVSSYSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@@H]1C[C@]2(CS1)OC(=O)[N-]C2=O 301017922 345027030 /nfs/dbraw/zinc/02/70/30/345027030.db2.gz MYEMCXSIMGVZAU-CLZZGJSISA-N -1 0 187.220 0.517 10 0 ACAERM CC[C@@]1(C2CC2)OC(=O)[N-]C1=O 301019600 345027312 /nfs/dbraw/zinc/02/73/12/345027312.db2.gz NGOUAWOHLXWWPJ-QMMMGPOBSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@H]1C[C@@]2(CS1)OC(=O)[N-]C2=O 301017924 345027316 /nfs/dbraw/zinc/02/73/16/345027316.db2.gz MYEMCXSIMGVZAU-FFWSUHOLSA-N -1 0 187.220 0.517 10 0 ACAERM CC1([C@@]2(C)OC(=O)[N-]C2=O)CC1 301026768 345028772 /nfs/dbraw/zinc/02/87/72/345028772.db2.gz PSPYMOQVSDAXDV-QMMMGPOBSA-N -1 0 169.180 0.812 10 0 ACAERM CC1([C@]2(C)OC(=O)[N-]C2=O)CC1 301026766 345028784 /nfs/dbraw/zinc/02/87/84/345028784.db2.gz PSPYMOQVSDAXDV-MRVPVSSYSA-N -1 0 169.180 0.812 10 0 ACAERM O=C1[N-]C(=O)[C@H](C2CCC2)O1 301029397 345029199 /nfs/dbraw/zinc/02/91/99/345029199.db2.gz QSBMLEGBUJEPPH-YFKPBYRVSA-N -1 0 155.153 0.422 10 0 ACAERM O=C1[N-]C(=O)[C@@H](C2CCC2)O1 301029395 345029394 /nfs/dbraw/zinc/02/93/94/345029394.db2.gz QSBMLEGBUJEPPH-RXMQYKEDSA-N -1 0 155.153 0.422 10 0 ACAERM O=C1[N-]C(=O)[C@@]2(CCCOCC2)O1 301030977 345029591 /nfs/dbraw/zinc/02/95/91/345029591.db2.gz RIHNFPVARFCDHE-QMMMGPOBSA-N -1 0 185.179 0.192 10 0 ACAERM O=C1[N-]C(=O)[C@]2(CCCOCC2)O1 301030976 345030010 /nfs/dbraw/zinc/03/00/10/345030010.db2.gz RIHNFPVARFCDHE-MRVPVSSYSA-N -1 0 185.179 0.192 10 0 ACAERM C[C@@H]1CC[C@H]([C@H]2OC(=O)[N-]C2=O)O1 301036396 345030966 /nfs/dbraw/zinc/03/09/66/345030966.db2.gz UFWMLIUMDJFSQT-HSUXUTPPSA-N -1 0 185.179 0.189 10 0 ACAERM C[C@@H]1CC[C@@H]([C@@H]2OC(=O)[N-]C2=O)O1 301036399 345031026 /nfs/dbraw/zinc/03/10/26/345031026.db2.gz UFWMLIUMDJFSQT-SRQIZXRXSA-N -1 0 185.179 0.189 10 0 ACAERM C[C@@H]1COCC[C@@H]1[C@@](C)(O)C(=O)[O-] 301037819 345031070 /nfs/dbraw/zinc/03/10/70/345031070.db2.gz UWZUXHFCUYWBPD-BKPPORCPSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H]1CC[C@H]([C@@H]2OC(=O)[N-]C2=O)O1 301036398 345031078 /nfs/dbraw/zinc/03/10/78/345031078.db2.gz UFWMLIUMDJFSQT-PBXRRBTRSA-N -1 0 185.179 0.189 10 0 ACAERM C[C@@H]1COCC[C@H]1[C@](C)(O)C(=O)[O-] 301037818 345031126 /nfs/dbraw/zinc/03/11/26/345031126.db2.gz UWZUXHFCUYWBPD-BHNWBGBOSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H]1COCC[C@@H]1[C@](C)(O)C(=O)[O-] 301037820 345031163 /nfs/dbraw/zinc/03/11/63/345031163.db2.gz UWZUXHFCUYWBPD-FJXKBIBVSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H]1CC[C@@H]([C@H]2OC(=O)[N-]C2=O)O1 301036397 345031166 /nfs/dbraw/zinc/03/11/66/345031166.db2.gz UFWMLIUMDJFSQT-NGJCXOISSA-N -1 0 185.179 0.189 10 0 ACAERM C[C@@H]1COCC[C@H]1[C@@](C)(O)C(=O)[O-] 301037822 345031229 /nfs/dbraw/zinc/03/12/29/345031229.db2.gz UWZUXHFCUYWBPD-ZXFLCMHBSA-N -1 0 188.223 0.495 10 0 ACAERM O=C1[N-]C(=O)[C@@H](c2cncs2)O1 301038570 345031502 /nfs/dbraw/zinc/03/15/02/345031502.db2.gz VFSYRSSKADAZRV-SCSAIBSYSA-N -1 0 184.176 0.451 10 0 ACAERM C[C@@]1([C@H]2CCOC2)OC(=O)[N-]C1=O 301038186 345031523 /nfs/dbraw/zinc/03/15/23/345031523.db2.gz VAVWRVLITBLLRL-XNCJUZBTSA-N -1 0 185.179 0.048 10 0 ACAERM C[C@@H]1COCC[C@H]1c1n[n-]c(=O)o1 301039157 345031544 /nfs/dbraw/zinc/03/15/44/345031544.db2.gz VLKNUSCXYBXMDR-PHDIDXHHSA-N -1 0 184.195 0.503 10 0 ACAERM C[C@]1([C@@H]2CCOC2)OC(=O)[N-]C1=O 301038185 345031572 /nfs/dbraw/zinc/03/15/72/345031572.db2.gz VAVWRVLITBLLRL-SVGQVSJJSA-N -1 0 185.179 0.048 10 0 ACAERM C[C@H]1COCC[C@@H]1c1n[n-]c(=O)o1 301039159 345031591 /nfs/dbraw/zinc/03/15/91/345031591.db2.gz VLKNUSCXYBXMDR-WDSKDSINSA-N -1 0 184.195 0.503 10 0 ACAERM C[C@@]1([C@@H]2CCOC2)OC(=O)[N-]C1=O 301038187 345031621 /nfs/dbraw/zinc/03/16/21/345031621.db2.gz VAVWRVLITBLLRL-XRGYYRRGSA-N -1 0 185.179 0.048 10 0 ACAERM C[C@]1(C(F)(F)F)OC(=O)[N-]C1=O 301038667 345031666 /nfs/dbraw/zinc/03/16/66/345031666.db2.gz VGRGILFVIHOOBW-BYPYZUCNSA-N -1 0 183.085 0.574 10 0 ACAERM O=C1[N-]C(=O)[C@H](c2cncs2)O1 301038569 345031678 /nfs/dbraw/zinc/03/16/78/345031678.db2.gz VFSYRSSKADAZRV-BYPYZUCNSA-N -1 0 184.176 0.451 10 0 ACAERM C[C@@]1(C(F)(F)F)OC(=O)[N-]C1=O 301038669 345031698 /nfs/dbraw/zinc/03/16/98/345031698.db2.gz VGRGILFVIHOOBW-SCSAIBSYSA-N -1 0 183.085 0.574 10 0 ACAERM Cc1nc([C@@H]2OC(=O)[N-]C2=O)cs1 301039341 345031732 /nfs/dbraw/zinc/03/17/32/345031732.db2.gz VNYXNVDSGIXDQG-YFKPBYRVSA-N -1 0 198.203 0.759 10 0 ACAERM Cc1nc([C@H]2OC(=O)[N-]C2=O)cs1 301039340 345031827 /nfs/dbraw/zinc/03/18/27/345031827.db2.gz VNYXNVDSGIXDQG-RXMQYKEDSA-N -1 0 198.203 0.759 10 0 ACAERM C[C@]1([C@H]2CCOC2)OC(=O)[N-]C1=O 301038188 345031872 /nfs/dbraw/zinc/03/18/72/345031872.db2.gz VAVWRVLITBLLRL-YLWLKBPMSA-N -1 0 185.179 0.048 10 0 ACAERM C[C@H]1COCC[C@H]1c1n[n-]c(=O)o1 301039156 345031880 /nfs/dbraw/zinc/03/18/80/345031880.db2.gz VLKNUSCXYBXMDR-NTSWFWBYSA-N -1 0 184.195 0.503 10 0 ACAERM C[C@@H]1COCC[C@@H]1c1n[n-]c(=O)o1 301039158 345031885 /nfs/dbraw/zinc/03/18/85/345031885.db2.gz VLKNUSCXYBXMDR-RITPCOANSA-N -1 0 184.195 0.503 10 0 ACAERM O=C1[N-]C(=O)[C@@H](C2CCOCC2)O1 301043247 345032919 /nfs/dbraw/zinc/03/29/19/345032919.db2.gz XFEYGJSNXGGTLT-ZCFIWIBFSA-N -1 0 185.179 0.048 10 0 ACAERM Cc1ccc([C@@H]2OC(=O)[N-]C2=O)cn1 301041947 345032965 /nfs/dbraw/zinc/03/29/65/345032965.db2.gz WTEYEBRUAIZGAT-ZETCQYMHSA-N -1 0 192.174 0.698 10 0 ACAERM CC1CC2(C1)OC(=O)[N-]C2=O 301049011 345033877 /nfs/dbraw/zinc/03/38/77/345033877.db2.gz ZJMJCOJGJVVVJR-UHFFFAOYSA-N -1 0 155.153 0.422 10 0 ACAERM COC1CCC2(CC1)OC(=O)[N-]C2=O 301049905 345034258 /nfs/dbraw/zinc/03/42/58/345034258.db2.gz ZRUJBZLFWORGEC-UHFFFAOYSA-N -1 0 199.206 0.581 10 0 ACAERM C[C@@H]1CC2(C[C@@H](C)O1)OC(=O)[N-]C2=O 301050486 345034504 /nfs/dbraw/zinc/03/45/04/345034504.db2.gz ZWUUOVKLFMOIJW-PHDIDXHHSA-N -1 0 199.206 0.579 10 0 ACAERM C[C@H]1CC2(C[C@H](C)O1)OC(=O)[N-]C2=O 301050487 345034826 /nfs/dbraw/zinc/03/48/26/345034826.db2.gz ZWUUOVKLFMOIJW-WDSKDSINSA-N -1 0 199.206 0.579 10 0 ACAERM C[C@H]1C[C@]2(C[C@@H](C)O1)OC(=O)[N-]C2=O 301050485 345035015 /nfs/dbraw/zinc/03/50/15/345035015.db2.gz ZWUUOVKLFMOIJW-KPCSLPGQSA-N -1 0 199.206 0.579 10 0 ACAERM COC[C@H]1N[C@H](C(=O)[O-])CCS1 306147863 345036095 /nfs/dbraw/zinc/03/60/95/345036095.db2.gz AAJVUAZGGQUCSF-WDSKDSINSA-N -1 0 191.252 0.139 10 0 ACAERM COC[C@@H]1N[C@@H](C(=O)[O-])CCS1 306147861 345036272 /nfs/dbraw/zinc/03/62/72/345036272.db2.gz AAJVUAZGGQUCSF-PHDIDXHHSA-N -1 0 191.252 0.139 10 0 ACAERM O=C([O-])c1c[nH]c(-c2csnn2)n1 306148119 345036817 /nfs/dbraw/zinc/03/68/17/345036817.db2.gz BJSZSBPLXRQHAI-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM CC[C@@H]([N-]c1nc(C)no1)C(N)=O 306148693 345037347 /nfs/dbraw/zinc/03/73/47/345037347.db2.gz BBMDAYIMLKVDQT-RXMQYKEDSA-N -1 0 184.199 0.054 10 0 ACAERM CC[C@H]([N-]c1nc(C)no1)C(N)=O 306148694 345037366 /nfs/dbraw/zinc/03/73/66/345037366.db2.gz BBMDAYIMLKVDQT-YFKPBYRVSA-N -1 0 184.199 0.054 10 0 ACAERM Cc1cn([C@H](F)C(=O)[O-])ccc1=O 306149226 345038454 /nfs/dbraw/zinc/03/84/54/345038454.db2.gz DOKOOHIHXGTDQM-ZETCQYMHSA-N -1 0 185.154 0.709 10 0 ACAERM Cc1cn([C@@H](F)C(=O)[O-])ccc1=O 306149217 345038457 /nfs/dbraw/zinc/03/84/57/345038457.db2.gz DOKOOHIHXGTDQM-SSDOTTSWSA-N -1 0 185.154 0.709 10 0 ACAERM Cn1cncc1CNc1nnco1 306149408 345038656 /nfs/dbraw/zinc/03/86/56/345038656.db2.gz AGPUWANKPVNSDH-UHFFFAOYSA-N -1 0 179.183 0.415 10 0 ACAERM CC1(C)CC[C@]12OC(=O)[N-]C2=O 306150670 345039571 /nfs/dbraw/zinc/03/95/71/345039571.db2.gz DYEDXTSHBKCWNU-MRVPVSSYSA-N -1 0 169.180 0.812 10 0 ACAERM CC1(C)CC[C@@]12OC(=O)[N-]C2=O 306150672 345039504 /nfs/dbraw/zinc/03/95/04/345039504.db2.gz DYEDXTSHBKCWNU-QMMMGPOBSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@H]1CC[C@@H](C)[C@@H]1NC(=O)C(=O)[O-] 306152082 345042188 /nfs/dbraw/zinc/04/21/88/345042188.db2.gz BZVBKYWYFBFBGT-ZMONIFLSSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@H]1CC[C@@H](C)C1NC(=O)C(=O)[O-] 306152080 345042243 /nfs/dbraw/zinc/04/22/43/345042243.db2.gz BZVBKYWYFBFBGT-PHDIDXHHSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H]1CC[C@H](C)C1NC(=O)C(=O)[O-] 306152081 345042266 /nfs/dbraw/zinc/04/22/66/345042266.db2.gz BZVBKYWYFBFBGT-WDSKDSINSA-N -1 0 185.223 0.622 10 0 ACAERM C=Cc1cncnc1C(=O)[O-] 306152014 345042301 /nfs/dbraw/zinc/04/23/01/345042301.db2.gz BJZDUTAKHJUDAH-UHFFFAOYSA-N -1 0 150.137 0.818 10 0 ACAERM C[C@@]1([C@@H]2CCCO2)OC(=O)[N-]C1=O 306153240 345043726 /nfs/dbraw/zinc/04/37/26/345043726.db2.gz IXVOIIZSCNBUMN-XNCJUZBTSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@]1([C@@H]2CCCO2)OC(=O)[N-]C1=O 306153244 345043734 /nfs/dbraw/zinc/04/37/34/345043734.db2.gz IXVOIIZSCNBUMN-YLWLKBPMSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@]1([C@@H](O)C(=O)[O-])CCCS1 306154820 345045197 /nfs/dbraw/zinc/04/51/97/345045197.db2.gz FNLFREWJLIOHQK-CAHLUQPWSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@@]1([C@@H](O)C(=O)[O-])CCCS1 306154823 345045442 /nfs/dbraw/zinc/04/54/42/345045442.db2.gz FNLFREWJLIOHQK-FSPLSTOPSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@]1([C@H](O)C(=O)[O-])CCCS1 306154827 345045846 /nfs/dbraw/zinc/04/58/46/345045846.db2.gz FNLFREWJLIOHQK-IYSWYEEDSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@@]1([C@H](O)C(=O)[O-])CCCS1 306154830 345045945 /nfs/dbraw/zinc/04/59/45/345045945.db2.gz FNLFREWJLIOHQK-VDTYLAMSSA-N -1 0 176.237 0.718 10 0 ACAERM Cn1ncc(/C=C(/F)C(=O)[O-])n1 306157195 345047805 /nfs/dbraw/zinc/04/78/05/345047805.db2.gz ADAYVOIXLDMXLV-GORDUTHDSA-N -1 0 171.131 0.210 10 0 ACAERM O=C([N-]c1ncon1)c1cnns1 306158152 345048140 /nfs/dbraw/zinc/04/81/40/345048140.db2.gz DIFPVAIEQLARRE-UHFFFAOYSA-N -1 0 197.179 0.173 10 0 ACAERM Cc1c(C(=O)[O-])cc(CO)n1C 306158474 345048896 /nfs/dbraw/zinc/04/88/96/345048896.db2.gz KWFNUIVFCJCNDD-UHFFFAOYSA-N -1 0 169.180 0.524 10 0 ACAERM Nc1cc(=O)[n-]n1-c1cccnc1 306160449 345051199 /nfs/dbraw/zinc/05/11/99/345051199.db2.gz LJJFANHBICZZTC-UHFFFAOYSA-N -1 0 176.179 0.555 10 0 ACAERM O=C([N-]c1ncon1)c1ccon1 306162542 345053794 /nfs/dbraw/zinc/05/37/94/345053794.db2.gz GYSSLSJIFOLJDH-UHFFFAOYSA-N -1 0 180.123 0.310 10 0 ACAERM CSC1([C@@H]2OC(=O)[N-]C2=O)CC1 306163071 345054338 /nfs/dbraw/zinc/05/43/38/345054338.db2.gz UJRMQICPEXZVJP-SCSAIBSYSA-N -1 0 187.220 0.517 10 0 ACAERM CSC1([C@H]2OC(=O)[N-]C2=O)CC1 306163067 345054304 /nfs/dbraw/zinc/05/43/04/345054304.db2.gz UJRMQICPEXZVJP-BYPYZUCNSA-N -1 0 187.220 0.517 10 0 ACAERM CC(C)(C(=O)[O-])[C@H]1COC[C@H]1O 306163954 345054928 /nfs/dbraw/zinc/05/49/28/345054928.db2.gz UUEDWCCWHKNIGO-NTSWFWBYSA-N -1 0 174.196 0.105 10 0 ACAERM O=C([O-])C(=O)C(=O)N1CCCCCC1 306163389 345054941 /nfs/dbraw/zinc/05/49/41/345054941.db2.gz HNGJDUCCDFZZNP-UHFFFAOYSA-N -1 0 199.206 0.043 10 0 ACAERM CC(C)(C(=O)[O-])[C@@H]1COC[C@@H]1O 306163960 345055119 /nfs/dbraw/zinc/05/51/19/345055119.db2.gz UUEDWCCWHKNIGO-RITPCOANSA-N -1 0 174.196 0.105 10 0 ACAERM CC(C)(C(=O)[O-])[C@@H]1COC[C@H]1O 306163957 345055237 /nfs/dbraw/zinc/05/52/37/345055237.db2.gz UUEDWCCWHKNIGO-PHDIDXHHSA-N -1 0 174.196 0.105 10 0 ACAERM CC(C)(C(=O)[O-])[C@H]1COC[C@@H]1O 306163963 345055537 /nfs/dbraw/zinc/05/55/37/345055537.db2.gz UUEDWCCWHKNIGO-WDSKDSINSA-N -1 0 174.196 0.105 10 0 ACAERM O=C([O-])c1ccc(N2CCC2)cn1 306165824 345057119 /nfs/dbraw/zinc/05/71/19/345057119.db2.gz PGLVZTQSWSLTHI-UHFFFAOYSA-N -1 0 178.191 0.990 10 0 ACAERM Cn1cccc1[C@@H]([NH3+])P(=O)([O-])[O-] 306167131 345058487 /nfs/dbraw/zinc/05/84/87/345058487.db2.gz XCIWHVBADFDQDK-LURJTMIESA-N -1 0 190.139 0.160 10 0 ACAERM Cn1c(Cl)cnc1CC(=O)[O-] 306167537 345058692 /nfs/dbraw/zinc/05/86/92/345058692.db2.gz DHNBKHKOYSMMIH-UHFFFAOYSA-N -1 0 174.587 0.701 10 0 ACAERM Cn1ccc(/C=C/C(=O)[O-])cc1=O 306167740 345059162 /nfs/dbraw/zinc/05/91/62/345059162.db2.gz CEYMZBSJFBRXLX-NSCUHMNNSA-N -1 0 179.175 0.483 10 0 ACAERM Cn1cnc([C@H]2CC[C@H]2C(=O)[O-])c1 306169070 345060314 /nfs/dbraw/zinc/06/03/14/345060314.db2.gz JBDPGRFXTXAKMH-NKWVEPMBSA-N -1 0 180.207 0.998 10 0 ACAERM Cn1cnc([C@H]2CC[C@@H]2C(=O)[O-])c1 306169068 345060405 /nfs/dbraw/zinc/06/04/05/345060405.db2.gz JBDPGRFXTXAKMH-BQBZGAKWSA-N -1 0 180.207 0.998 10 0 ACAERM Cn1cnc([C@@H]2CC[C@@H]2C(=O)[O-])c1 306169074 345060609 /nfs/dbraw/zinc/06/06/09/345060609.db2.gz JBDPGRFXTXAKMH-RQJHMYQMSA-N -1 0 180.207 0.998 10 0 ACAERM Cn1cnc([C@@H]2CC[C@H]2C(=O)[O-])c1 306169072 345060481 /nfs/dbraw/zinc/06/04/81/345060481.db2.gz JBDPGRFXTXAKMH-RNFRBKRXSA-N -1 0 180.207 0.998 10 0 ACAERM Cn1ncc([C@H]2CC[C@@H]2C(=O)[O-])n1 306169793 345060936 /nfs/dbraw/zinc/06/09/36/345060936.db2.gz QFWGXXSXJIJJDE-WDSKDSINSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1ncc([C@H]2CC[C@H]2C(=O)[O-])n1 306169782 345060991 /nfs/dbraw/zinc/06/09/91/345060991.db2.gz QFWGXXSXJIJJDE-NTSWFWBYSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1ncc([C@@H]2CC[C@H]2C(=O)[O-])n1 306169786 345060994 /nfs/dbraw/zinc/06/09/94/345060994.db2.gz QFWGXXSXJIJJDE-PHDIDXHHSA-N -1 0 181.195 0.393 10 0 ACAERM O=S(=O)([N-]c1cccnn1)C1CC1 306170748 345062170 /nfs/dbraw/zinc/06/21/70/345062170.db2.gz KQAKLTHDROLPBO-UHFFFAOYSA-N -1 0 199.235 0.381 10 0 ACAERM O=c1[n-]c(SCc2ccno2)n[nH]1 306174878 345065377 /nfs/dbraw/zinc/06/53/77/345065377.db2.gz MGUQOQVUPJSLEX-UHFFFAOYSA-N -1 0 198.207 0.791 10 0 ACAERM C/N=c1/scc(CC(=O)[O-])n1C 306177926 345068231 /nfs/dbraw/zinc/06/82/31/345068231.db2.gz YAJUQYGFZSSNDV-BQYQJAHWSA-N -1 0 186.236 0.244 10 0 ACAERM O=C([O-])[C@]1(CO)CCCS1 306178385 345069591 /nfs/dbraw/zinc/06/95/91/345069591.db2.gz SHZUQYWSMIXUOB-ZCFIWIBFSA-N -1 0 162.210 0.329 10 0 ACAERM O=C([O-])[C@@]1(CO)CCCS1 306178384 345069616 /nfs/dbraw/zinc/06/96/16/345069616.db2.gz SHZUQYWSMIXUOB-LURJTMIESA-N -1 0 162.210 0.329 10 0 ACAERM CC(=O)c1cnn([C@H](C)C(=O)[O-])c1 306179148 345070999 /nfs/dbraw/zinc/07/09/99/345070999.db2.gz ZRLGLLHKTCUKHW-RXMQYKEDSA-N -1 0 182.179 0.731 10 0 ACAERM CC(C)(C(=O)[O-])c1ncns1 306185671 345076265 /nfs/dbraw/zinc/07/62/65/345076265.db2.gz MRDZZZQXUUWUTR-UHFFFAOYSA-N -1 0 172.209 0.900 10 0 ACAERM O=C([O-])c1ccnnc1NCCF 306189597 345079645 /nfs/dbraw/zinc/07/96/45/345079645.db2.gz DMJOOHXUFPUJRU-UHFFFAOYSA-N -1 0 185.158 0.556 10 0 ACAERM O=c1[n-]cnc(NO)c1Cl 306189216 345079739 /nfs/dbraw/zinc/07/97/39/345079739.db2.gz IIJKXEAOKYRULB-UHFFFAOYSA-N -1 0 161.548 0.637 10 0 ACAERM CO[C@@]1(C(=O)[O-])CSC[C@H]1C 306193843 345083471 /nfs/dbraw/zinc/08/34/71/345083471.db2.gz VDUFZPWAZCZQKZ-VDTYLAMSSA-N -1 0 176.237 0.839 10 0 ACAERM CO[C@]1(C(=O)[O-])CSC[C@H]1C 306193842 345083479 /nfs/dbraw/zinc/08/34/79/345083479.db2.gz VDUFZPWAZCZQKZ-IYSWYEEDSA-N -1 0 176.237 0.839 10 0 ACAERM CO[C@]1(C(=O)[O-])CSC[C@@H]1C 306193840 345083526 /nfs/dbraw/zinc/08/35/26/345083526.db2.gz VDUFZPWAZCZQKZ-CAHLUQPWSA-N -1 0 176.237 0.839 10 0 ACAERM CO[C@@]1(C(=O)[O-])CSC[C@@H]1C 306193841 345083532 /nfs/dbraw/zinc/08/35/32/345083532.db2.gz VDUFZPWAZCZQKZ-FSPLSTOPSA-N -1 0 176.237 0.839 10 0 ACAERM C[C@@H]1CC[C@@H]1[C@@H](O)C(=O)[O-] 306209303 345099038 /nfs/dbraw/zinc/09/90/38/345099038.db2.gz BXAOCZVKIQXZBP-NGJCXOISSA-N -1 0 144.170 0.478 10 0 ACAERM Cc1cc(C(=O)c2cn[nH]n2)sn1 306197439 345086375 /nfs/dbraw/zinc/08/63/75/345086375.db2.gz XCYCRDBILFCWFQ-UHFFFAOYSA-N -1 0 194.219 0.801 10 0 ACAERM Cn1ncc([C@H]2C[C@H]2C(=O)[O-])n1 306198470 345087429 /nfs/dbraw/zinc/08/74/29/345087429.db2.gz PWTYUGISKKIBKG-CRCLSJGQSA-N -1 0 167.168 0.003 10 0 ACAERM Cc1nc(C(=O)[O-])c(N)nc1Cl 306197767 345087043 /nfs/dbraw/zinc/08/70/43/345087043.db2.gz RWBWHXQHNSNQIL-UHFFFAOYSA-N -1 0 187.586 0.719 10 0 ACAERM O=C([O-])/C=C/N1CCC(F)(F)C1 306197989 345087328 /nfs/dbraw/zinc/08/73/28/345087328.db2.gz OVBQMPJVDGQFPK-HNQUOIGGSA-N -1 0 177.150 0.926 10 0 ACAERM Cn1ncc([C@@H]2C[C@@H]2C(=O)[O-])n1 306198472 345087358 /nfs/dbraw/zinc/08/73/58/345087358.db2.gz PWTYUGISKKIBKG-UHNVWZDZSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1ncc([C@@H]2C[C@H]2C(=O)[O-])n1 306198471 345087542 /nfs/dbraw/zinc/08/75/42/345087542.db2.gz PWTYUGISKKIBKG-RFZPGFLSSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1ncc([C@H]2C[C@@H]2C(=O)[O-])n1 306198473 345087554 /nfs/dbraw/zinc/08/75/54/345087554.db2.gz PWTYUGISKKIBKG-WHFBIAKZSA-N -1 0 167.168 0.003 10 0 ACAERM O=c1[n-]c(Sc2ncccn2)n[nH]1 306201299 345089651 /nfs/dbraw/zinc/08/96/51/345089651.db2.gz QEOYRETYPJKSAI-UHFFFAOYSA-N -1 0 195.207 0.452 10 0 ACAERM NN=c1[n-]nc(C(F)F)s1 306201587 345090534 /nfs/dbraw/zinc/09/05/34/345090534.db2.gz QINNLYODGXYYJM-UHFFFAOYSA-N -1 0 166.156 0.761 10 0 ACAERM Cc1nsc(N)c1S(=O)(=O)[O-] 306201381 345090588 /nfs/dbraw/zinc/09/05/88/345090588.db2.gz WTCTVQQTKQAFQP-UHFFFAOYSA-N -1 0 194.237 0.111 10 0 ACAERM CSCC1=N[C@H](C(=O)[O-])CS1 306204073 345092982 /nfs/dbraw/zinc/09/29/82/345092982.db2.gz YWWQCBGKIPSBSG-BYPYZUCNSA-N -1 0 191.277 0.948 10 0 ACAERM CSCC1=N[C@@H](C(=O)[O-])CS1 306204074 345093177 /nfs/dbraw/zinc/09/31/77/345093177.db2.gz YWWQCBGKIPSBSG-SCSAIBSYSA-N -1 0 191.277 0.948 10 0 ACAERM O=C([O-])c1cc2c[nH]ncc-2n1 306205982 345095366 /nfs/dbraw/zinc/09/53/66/345095366.db2.gz ZDKQZDXGGASHNR-UHFFFAOYSA-N -1 0 163.136 0.608 10 0 ACAERM O=C([O-])/C=C/[N@@H+]1CCC[C@H](O)CC1 306208274 345097546 /nfs/dbraw/zinc/09/75/46/345097546.db2.gz LJHSMLXVNYWTIF-IPWDFOCMSA-N -1 0 185.223 0.432 10 0 ACAERM O=C([O-])/C=C/[N@@H+]1CCC[C@@H](O)CC1 306208277 345097665 /nfs/dbraw/zinc/09/76/65/345097665.db2.gz LJHSMLXVNYWTIF-RXLGXGPVSA-N -1 0 185.223 0.432 10 0 ACAERM C[C@@]1(O)CCC[C@@]1(C)OCC(=O)[O-] 306209152 345098834 /nfs/dbraw/zinc/09/88/34/345098834.db2.gz IDFDBCSIRCPCFW-RKDXNWHRSA-N -1 0 188.223 0.781 10 0 ACAERM C[C@]1(O)CCC[C@@]1(C)OCC(=O)[O-] 306209150 345098848 /nfs/dbraw/zinc/09/88/48/345098848.db2.gz IDFDBCSIRCPCFW-DTWKUNHWSA-N -1 0 188.223 0.781 10 0 ACAERM C[C@]1(OCC(=O)[O-])CCC[C@@]1(C)O 306209148 345098858 /nfs/dbraw/zinc/09/88/58/345098858.db2.gz IDFDBCSIRCPCFW-BDAKNGLRSA-N -1 0 188.223 0.781 10 0 ACAERM C[C@@H]1CC[C@H]1[C@@H](O)C(=O)[O-] 306209301 345098939 /nfs/dbraw/zinc/09/89/39/345098939.db2.gz BXAOCZVKIQXZBP-HSUXUTPPSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1CC[C@H]1[C@H](O)C(=O)[O-] 306209307 345099030 /nfs/dbraw/zinc/09/90/30/345099030.db2.gz BXAOCZVKIQXZBP-PBXRRBTRSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1CC[C@@H]1[C@H](O)C(=O)[O-] 306209310 345099049 /nfs/dbraw/zinc/09/90/49/345099049.db2.gz BXAOCZVKIQXZBP-SRQIZXRXSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@]1(O)CCC[C@]1(C)OCC(=O)[O-] 306209151 345099079 /nfs/dbraw/zinc/09/90/79/345099079.db2.gz IDFDBCSIRCPCFW-IUCAKERBSA-N -1 0 188.223 0.781 10 0 ACAERM Cc1c[nH]nc1-c1nc(C(=O)[O-])no1 306212774 345102614 /nfs/dbraw/zinc/10/26/14/345102614.db2.gz WDHKMYRTPADXKA-UHFFFAOYSA-N -1 0 194.150 0.466 10 0 ACAERM CO[N-]C(=O)c1c[nH]cc(F)c1=O 306213090 345103413 /nfs/dbraw/zinc/10/34/13/345103413.db2.gz WMEGNHDGLDAZBD-UHFFFAOYSA-N -1 0 186.142 0.218 10 0 ACAERM C[C@H]1C[C@@H]1Nc1ccnc(C(=O)[O-])n1 306214649 345105862 /nfs/dbraw/zinc/10/58/62/345105862.db2.gz NHJZJMYBXOSJMK-WDSKDSINSA-N -1 0 193.206 0.995 10 0 ACAERM C[C@@H]1C[C@@H]1Nc1ccnc(C(=O)[O-])n1 306214648 345105867 /nfs/dbraw/zinc/10/58/67/345105867.db2.gz NHJZJMYBXOSJMK-RITPCOANSA-N -1 0 193.206 0.995 10 0 ACAERM C[C@H]1C[C@H]1Nc1ccnc(C(=O)[O-])n1 306214646 345105947 /nfs/dbraw/zinc/10/59/47/345105947.db2.gz NHJZJMYBXOSJMK-NTSWFWBYSA-N -1 0 193.206 0.995 10 0 ACAERM CC1([C@H](O)CC(=O)[O-])CCOCC1 306215086 345105964 /nfs/dbraw/zinc/10/59/64/345105964.db2.gz NWDPJWPSJUKWCF-SSDOTTSWSA-N -1 0 188.223 0.639 10 0 ACAERM CC1([C@@H](O)CC(=O)[O-])CCOCC1 306215088 345106637 /nfs/dbraw/zinc/10/66/37/345106637.db2.gz NWDPJWPSJUKWCF-ZETCQYMHSA-N -1 0 188.223 0.639 10 0 ACAERM CC1(c2n[nH]c(=O)[n-]2)CCCC1 306217167 345108874 /nfs/dbraw/zinc/10/88/74/345108874.db2.gz CTSPOJAVLFUZKY-UHFFFAOYSA-N -1 0 167.212 0.930 10 0 ACAERM CCNC(=O)c1cc(=O)[n-]o1 306217699 345109322 /nfs/dbraw/zinc/10/93/22/345109322.db2.gz QPZYEGULIQGMMN-UHFFFAOYSA-N -1 0 156.141 0.130 10 0 ACAERM O=C([N-][C@@H]1CC[C@H]1O)C(F)(F)F 306217580 345109594 /nfs/dbraw/zinc/10/95/94/345109594.db2.gz DNBOQZAAVUJXHH-QWWZWVQMSA-N -1 0 183.129 0.188 10 0 ACAERM N#C[N-]C(=S)NC[C@@H]1CCCO1 306219423 345111993 /nfs/dbraw/zinc/11/19/93/345111993.db2.gz PVVNDSFGYCFNAT-LURJTMIESA-N -1 0 185.252 0.111 10 0 ACAERM N#C[N-]C(=S)NC[C@H]1CCCO1 306219424 345112004 /nfs/dbraw/zinc/11/20/04/345112004.db2.gz PVVNDSFGYCFNAT-ZCFIWIBFSA-N -1 0 185.252 0.111 10 0 ACAERM COC[C@@H]1CC[C@@](C)(C(=O)[O-])O1 306221555 345114254 /nfs/dbraw/zinc/11/42/54/345114254.db2.gz WJQVOAQSIRCQDL-XPUUQOCRSA-N -1 0 174.196 0.655 10 0 ACAERM COC[C@H]1CC[C@](C)(C(=O)[O-])O1 306221552 345114344 /nfs/dbraw/zinc/11/43/44/345114344.db2.gz WJQVOAQSIRCQDL-HTRCEHHLSA-N -1 0 174.196 0.655 10 0 ACAERM COC[C@H]1CC[C@@](C)(C(=O)[O-])O1 306221554 345114346 /nfs/dbraw/zinc/11/43/46/345114346.db2.gz WJQVOAQSIRCQDL-SVRRBLITSA-N -1 0 174.196 0.655 10 0 ACAERM COC[C@@H]1CC[C@](C)(C(=O)[O-])O1 306221553 345114353 /nfs/dbraw/zinc/11/43/53/345114353.db2.gz WJQVOAQSIRCQDL-POYBYMJQSA-N -1 0 174.196 0.655 10 0 ACAERM Nc1ccc(C(=O)[O-])nc1NCCF 306228706 345122030 /nfs/dbraw/zinc/12/20/30/345122030.db2.gz XSYIXNVJSGLHNP-UHFFFAOYSA-N -1 0 199.185 0.743 10 0 ACAERM O=C([O-])C1(CCO)CCC(O)CC1 306231980 345125182 /nfs/dbraw/zinc/12/51/82/345125182.db2.gz KDOLNLWVNKWSOH-UHFFFAOYSA-N -1 0 188.223 0.375 10 0 ACAERM CC1(C)OCC[C@@H]1N/C=C/C(=O)[O-] 306234123 345127492 /nfs/dbraw/zinc/12/74/92/345127492.db2.gz NCINKMJPWASVLZ-MZTFZBDOSA-N -1 0 185.223 0.742 10 0 ACAERM CC1(C)OCC[C@H]1N/C=C/C(=O)[O-] 306234125 345127597 /nfs/dbraw/zinc/12/75/97/345127597.db2.gz NCINKMJPWASVLZ-OHCKJTPYSA-N -1 0 185.223 0.742 10 0 ACAERM O=C([N-]CCF)C(F)(F)Cl 306237123 345130008 /nfs/dbraw/zinc/13/00/08/345130008.db2.gz FMVHTJCIOHEJGW-UHFFFAOYSA-N -1 0 175.537 0.904 10 0 ACAERM O=C([O-])C(=O)N1CCCC[C@H](F)C1 306237590 345130395 /nfs/dbraw/zinc/13/03/95/345130395.db2.gz QIBXLTMHVJGACP-LURJTMIESA-N -1 0 189.186 0.422 10 0 ACAERM O=C([O-])C(=O)N1CCCC[C@@H](F)C1 306237591 345130590 /nfs/dbraw/zinc/13/05/90/345130590.db2.gz QIBXLTMHVJGACP-ZCFIWIBFSA-N -1 0 189.186 0.422 10 0 ACAERM CO[N-]C(=O)[C@H]1CC(F)(F)CN1C 306238888 345131378 /nfs/dbraw/zinc/13/13/78/345131378.db2.gz RKEYWDANWBGDOW-RXMQYKEDSA-N -1 0 194.181 0.003 10 0 ACAERM CO[N-]C(=O)[C@@H]1CC(F)(F)CN1C 306238889 345131527 /nfs/dbraw/zinc/13/15/27/345131527.db2.gz RKEYWDANWBGDOW-YFKPBYRVSA-N -1 0 194.181 0.003 10 0 ACAERM Nc1cc2c(cc1[S-])CNC2=O 306240559 345133423 /nfs/dbraw/zinc/13/34/23/345133423.db2.gz KKLCYNDKEQJKJL-UHFFFAOYSA-N -1 0 180.232 0.801 10 0 ACAERM CC(C)(C)O[N-]C(=O)[C@H]1CCO1 306245284 345137149 /nfs/dbraw/zinc/13/71/49/345137149.db2.gz NGMNZTKXYQOIQN-ZCFIWIBFSA-N -1 0 173.212 0.622 10 0 ACAERM CC(C)(C)O[N-]C(=O)[C@@H]1CCO1 306245283 345137169 /nfs/dbraw/zinc/13/71/69/345137169.db2.gz NGMNZTKXYQOIQN-LURJTMIESA-N -1 0 173.212 0.622 10 0 ACAERM CC1(C)OCC[C@@H]1[C@@H](O)C(=O)[O-] 306247280 345138778 /nfs/dbraw/zinc/13/87/78/345138778.db2.gz XHFASBWBSOPTLV-PHDIDXHHSA-N -1 0 174.196 0.247 10 0 ACAERM CC1(C)OCC[C@H]1[C@@H](O)C(=O)[O-] 306247265 345138783 /nfs/dbraw/zinc/13/87/83/345138783.db2.gz XHFASBWBSOPTLV-NTSWFWBYSA-N -1 0 174.196 0.247 10 0 ACAERM CC1(C)OCC[C@@H]1[C@H](O)C(=O)[O-] 306247295 345139283 /nfs/dbraw/zinc/13/92/83/345139283.db2.gz XHFASBWBSOPTLV-RITPCOANSA-N -1 0 174.196 0.247 10 0 ACAERM CC1(C)OCC[C@H]1[C@H](O)C(=O)[O-] 306247308 345139349 /nfs/dbraw/zinc/13/93/49/345139349.db2.gz XHFASBWBSOPTLV-WDSKDSINSA-N -1 0 174.196 0.247 10 0 ACAERM Cn1nncc1C1(C(=O)[O-])CCC1 306248929 345140998 /nfs/dbraw/zinc/14/09/98/345140998.db2.gz VEIMZPZVPOCALO-UHFFFAOYSA-N -1 0 181.195 0.321 10 0 ACAERM COc1ccnc(C(C)(C)C(=O)[O-])n1 306249759 345141387 /nfs/dbraw/zinc/14/13/87/345141387.db2.gz YCBVEHYNZPSBPI-UHFFFAOYSA-N -1 0 196.206 0.847 10 0 ACAERM CONC1CCC(C(=O)[O-])CC1 306250348 345141850 /nfs/dbraw/zinc/14/18/50/345141850.db2.gz ROTOJFAZXUBAEQ-UHFFFAOYSA-N -1 0 173.212 0.781 10 0 ACAERM O=C([O-])C1CC(O)(c2cscn2)C1 306251429 345143181 /nfs/dbraw/zinc/14/31/81/345143181.db2.gz ZWAWVSNRRLFZAU-UHFFFAOYSA-N -1 0 199.231 0.825 10 0 ACAERM C[C@@H]1C[C@H]([C@@H](O)C(=O)[O-])[C@@H]1C 306251932 345143600 /nfs/dbraw/zinc/14/36/00/345143600.db2.gz RLSBWOLDCOEWRB-MVIOUDGNSA-N -1 0 158.197 0.724 10 0 ACAERM C[C@@H]1C[C@H]([C@H](O)C(=O)[O-])[C@@H]1C 306251930 345143676 /nfs/dbraw/zinc/14/36/76/345143676.db2.gz RLSBWOLDCOEWRB-JWXFUTCRSA-N -1 0 158.197 0.724 10 0 ACAERM C[C@@H]1[C@@H]([C@H](O)C(=O)[O-])C[C@H]1C 306251926 345143737 /nfs/dbraw/zinc/14/37/37/345143737.db2.gz RLSBWOLDCOEWRB-BWBBJGPYSA-N -1 0 158.197 0.724 10 0 ACAERM C[C@@H]1[C@@H]([C@@H](O)C(=O)[O-])C[C@H]1C 306251928 345143865 /nfs/dbraw/zinc/14/38/65/345143865.db2.gz RLSBWOLDCOEWRB-JRTVQGFMSA-N -1 0 158.197 0.724 10 0 ACAERM O=C([O-])[C@]1(CCO)CCCO1 306256335 345147460 /nfs/dbraw/zinc/14/74/60/345147460.db2.gz YBARFSDPLXNNLY-SSDOTTSWSA-N -1 0 160.169 0.003 10 0 ACAERM O=C([O-])[C@@]1(CCO)CCCO1 306256337 345147597 /nfs/dbraw/zinc/14/75/97/345147597.db2.gz YBARFSDPLXNNLY-ZETCQYMHSA-N -1 0 160.169 0.003 10 0 ACAERM CC(C)C(=O)NO[C@H]1CCOC1 306259449 345149757 /nfs/dbraw/zinc/14/97/57/345149757.db2.gz SZCXLVFUAAOXKS-ZETCQYMHSA-N -1 0 173.212 0.479 10 0 ACAERM CC(C)C(=O)NO[C@@H]1CCOC1 306259447 345149764 /nfs/dbraw/zinc/14/97/64/345149764.db2.gz SZCXLVFUAAOXKS-SSDOTTSWSA-N -1 0 173.212 0.479 10 0 ACAERM CC1(C)[C@@H](C(=O)N2CCC2)[C@H]1C(=O)[O-] 306262665 345153079 /nfs/dbraw/zinc/15/30/79/345153079.db2.gz XPUYSUKRATVPTQ-RQJHMYQMSA-N -1 0 197.234 0.576 10 0 ACAERM S=c1nc(-c2cn[nH]c2)[n-]o1 306266488 345156031 /nfs/dbraw/zinc/15/60/31/345156031.db2.gz GDAVIEWLECZRSD-UHFFFAOYSA-N -1 0 168.181 0.748 10 0 ACAERM CC1(C)COC[C@H]1N/C=C/C(=O)[O-] 306271350 345159793 /nfs/dbraw/zinc/15/97/93/345159793.db2.gz VPIHWIKVVJCRCW-KGGZQZJCSA-N -1 0 185.223 0.599 10 0 ACAERM CC1(C)COC[C@@H]1N/C=C/C(=O)[O-] 306271351 345159865 /nfs/dbraw/zinc/15/98/65/345159865.db2.gz VPIHWIKVVJCRCW-SDLBARTOSA-N -1 0 185.223 0.599 10 0 ACAERM O=C([N-]c1cnoc1)c1cocn1 306271353 345159893 /nfs/dbraw/zinc/15/98/93/345159893.db2.gz VPPAJIHMZMSSEV-UHFFFAOYSA-N -1 0 179.135 0.915 10 0 ACAERM O=C([O-])[C@]1(CCF)CCCO1 306273741 345161410 /nfs/dbraw/zinc/16/14/10/345161410.db2.gz CCDFSPPQWJTJQW-SSDOTTSWSA-N -1 0 162.160 0.980 10 0 ACAERM O=C([O-])c1nccn1-c1nncs1 306273763 345161468 /nfs/dbraw/zinc/16/14/68/345161468.db2.gz CCXICDIOUYMQFO-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])[C@@]1(CCF)CCCO1 306273745 345161501 /nfs/dbraw/zinc/16/15/01/345161501.db2.gz CCDFSPPQWJTJQW-ZETCQYMHSA-N -1 0 162.160 0.980 10 0 ACAERM Cc1nc(-c2n[nH]c(=O)[n-]2)co1 306280275 345166163 /nfs/dbraw/zinc/16/61/63/345166163.db2.gz TVPLYPNJDMMXAL-UHFFFAOYSA-N -1 0 166.140 0.061 10 0 ACAERM CCONc1nc[n-]c2nncc1-2 306280310 345166195 /nfs/dbraw/zinc/16/61/95/345166195.db2.gz TXNRLWMBBTVPMN-UHFFFAOYSA-N -1 0 179.183 0.716 10 0 ACAERM O=C([O-])C1(c2ncc(F)cn2)CC1 306282551 345167709 /nfs/dbraw/zinc/16/77/09/345167709.db2.gz NJROXTUVZLNEMO-UHFFFAOYSA-N -1 0 182.154 0.732 10 0 ACAERM Nc1nc2ccc(C(=O)[O-])nc2[nH]1 306283804 345168107 /nfs/dbraw/zinc/16/81/07/345168107.db2.gz AUCABJNZSRHCFL-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM O=C([O-])c1ccc2nc(CO)[nH]c2n1 306285569 345169187 /nfs/dbraw/zinc/16/91/87/345169187.db2.gz CSHUQLSGYFRBPG-UHFFFAOYSA-N -1 0 193.162 0.148 10 0 ACAERM C[C@H](O)[C@H](C)[N-]C(=O)C(F)(F)F 306288057 345170928 /nfs/dbraw/zinc/17/09/28/345170928.db2.gz LQZACIFPQVNALZ-IMJSIDKUSA-N -1 0 185.145 0.434 10 0 ACAERM C[C@H](O)[C@@H](C)[N-]C(=O)C(F)(F)F 306288056 345170940 /nfs/dbraw/zinc/17/09/40/345170940.db2.gz LQZACIFPQVNALZ-DMTCNVIQSA-N -1 0 185.145 0.434 10 0 ACAERM C[C@@H](O)[C@@H](C)[N-]C(=O)C(F)(F)F 306288059 345170993 /nfs/dbraw/zinc/17/09/93/345170993.db2.gz LQZACIFPQVNALZ-QWWZWVQMSA-N -1 0 185.145 0.434 10 0 ACAERM C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](C)O 306288058 345171040 /nfs/dbraw/zinc/17/10/40/345171040.db2.gz LQZACIFPQVNALZ-IUYQGCFVSA-N -1 0 185.145 0.434 10 0 ACAERM CC(=O)c1c(C(C)(C)C)[n-][nH]c1=O 306290457 345172661 /nfs/dbraw/zinc/17/26/61/345172661.db2.gz PRYNEBZKDXWWPL-ZCFIWIBFSA-N -1 0 182.223 0.724 10 0 ACAERM CC(=O)c1c(C(C)(C)C)[n-][nH]c1=O 306290456 345172703 /nfs/dbraw/zinc/17/27/03/345172703.db2.gz PRYNEBZKDXWWPL-LURJTMIESA-N -1 0 182.223 0.724 10 0 ACAERM NC(=Cc1cccc(=O)[nH]1)C(=O)[O-] 306293448 345175267 /nfs/dbraw/zinc/17/52/67/345175267.db2.gz WSVBWCXKMUJEQZ-GQCTYLIASA-N -1 0 180.163 0.171 10 0 ACAERM CON=c1[nH]cccc1C(=O)[O-] 306294932 345175944 /nfs/dbraw/zinc/17/59/44/345175944.db2.gz YJMZLPHYTBKKRJ-UHFFFAOYSA-N -1 0 168.152 0.753 10 0 ACAERM CC(C)c1nnc(-c2nc[nH]n2)o1 306295505 345176526 /nfs/dbraw/zinc/17/65/26/345176526.db2.gz ZQMCYFOVJHQNDI-UHFFFAOYSA-N -1 0 179.183 0.978 10 0 ACAERM O=S(=O)([N-]c1cnccn1)C1CC1 306299392 345179893 /nfs/dbraw/zinc/17/98/93/345179893.db2.gz QVWMXDAKZVQGMZ-UHFFFAOYSA-N -1 0 199.235 0.381 10 0 ACAERM N/C(=C/c1ccsn1)C(=O)[O-] 306301626 345181420 /nfs/dbraw/zinc/18/14/20/345181420.db2.gz XGPCASUZGGFPDK-HWKANZROSA-N -1 0 170.193 0.527 10 0 ACAERM O=C([O-])C1CC(O)(c2ccc[nH]2)C1 306306773 345186563 /nfs/dbraw/zinc/18/65/63/345186563.db2.gz FIUQSCNIYIOTQS-UHFFFAOYSA-N -1 0 181.191 0.697 10 0 ACAERM CC1(C)COC[C@@H]1[C@@H](O)C(=O)[O-] 306309820 345188885 /nfs/dbraw/zinc/18/88/85/345188885.db2.gz SNYLZSFGMIYDHJ-PHDIDXHHSA-N -1 0 174.196 0.105 10 0 ACAERM CC1(C)CCN(CC(=O)[O-])C(=O)C1 306309023 345188526 /nfs/dbraw/zinc/18/85/26/345188526.db2.gz RWJVCLSZQGBFOY-UHFFFAOYSA-N -1 0 185.223 0.720 10 0 ACAERM CC1(C)COC[C@@H]1[C@H](O)C(=O)[O-] 306309821 345188605 /nfs/dbraw/zinc/18/86/05/345188605.db2.gz SNYLZSFGMIYDHJ-RITPCOANSA-N -1 0 174.196 0.105 10 0 ACAERM CC1(C)COC[C@H]1[C@@H](O)C(=O)[O-] 306309819 345188751 /nfs/dbraw/zinc/18/87/51/345188751.db2.gz SNYLZSFGMIYDHJ-NTSWFWBYSA-N -1 0 174.196 0.105 10 0 ACAERM CC1(C)COC[C@H]1[C@H](O)C(=O)[O-] 306309822 345188892 /nfs/dbraw/zinc/18/88/92/345188892.db2.gz SNYLZSFGMIYDHJ-WDSKDSINSA-N -1 0 174.196 0.105 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]([C@@H]2CCOC2)O1 306312086 345191285 /nfs/dbraw/zinc/19/12/85/345191285.db2.gz DJXJVWMCFKUFSW-PRJMDXOYSA-N -1 0 186.207 0.655 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]([C@H]2CCOC2)O1 306312087 345191409 /nfs/dbraw/zinc/19/14/09/345191409.db2.gz DJXJVWMCFKUFSW-RNJXMRFFSA-N -1 0 186.207 0.655 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]([C@@H]2CCOC2)O1 306312084 345191555 /nfs/dbraw/zinc/19/15/55/345191555.db2.gz DJXJVWMCFKUFSW-CSMHCCOUSA-N -1 0 186.207 0.655 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]([C@H]2CCOC2)O1 306312085 345191575 /nfs/dbraw/zinc/19/15/75/345191575.db2.gz DJXJVWMCFKUFSW-FXQIFTODSA-N -1 0 186.207 0.655 10 0 ACAERM CO[C@@H]1COCC[C@]12C[C@@H]2C(=O)[O-] 306316997 345195030 /nfs/dbraw/zinc/19/50/30/345195030.db2.gz SDICYHLMHGKPTC-ZXFLCMHBSA-N -1 0 186.207 0.513 10 0 ACAERM CO[C@@H]1COCC[C@@]12C[C@H]2C(=O)[O-] 306316993 345195115 /nfs/dbraw/zinc/19/51/15/345195115.db2.gz SDICYHLMHGKPTC-OOZYFLPDSA-N -1 0 186.207 0.513 10 0 ACAERM CSC(C)(C)c1noc(=NN)[n-]1 306317108 345195169 /nfs/dbraw/zinc/19/51/69/345195169.db2.gz DWDHWUVMMQYDHK-UHFFFAOYSA-N -1 0 188.256 0.953 10 0 ACAERM CO[C@@H]1COCC[C@]12C[C@H]2C(=O)[O-] 306316991 345195365 /nfs/dbraw/zinc/19/53/65/345195365.db2.gz SDICYHLMHGKPTC-LKEWCRSYSA-N -1 0 186.207 0.513 10 0 ACAERM Cn1cc([C@H]2CC[C@H]2C(=O)[O-])nn1 306318356 345196192 /nfs/dbraw/zinc/19/61/92/345196192.db2.gz DLWIHPGAJRCAIO-NTSWFWBYSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1cc([C@@H]2CC[C@@H]2C(=O)[O-])nn1 306318358 345196224 /nfs/dbraw/zinc/19/62/24/345196224.db2.gz DLWIHPGAJRCAIO-RITPCOANSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1cc([C@H]2CC[C@@H]2C(=O)[O-])nn1 306318360 345196243 /nfs/dbraw/zinc/19/62/43/345196243.db2.gz DLWIHPGAJRCAIO-WDSKDSINSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1nc(Cl)c(=O)cc1[O-] 306318067 345196347 /nfs/dbraw/zinc/19/63/47/345196347.db2.gz DXSGRCGKEBPHPF-UHFFFAOYSA-N -1 0 160.560 0.139 10 0 ACAERM Cn1cc([C@@H]2CC[C@H]2C(=O)[O-])nn1 306318357 345196461 /nfs/dbraw/zinc/19/64/61/345196461.db2.gz DLWIHPGAJRCAIO-PHDIDXHHSA-N -1 0 181.195 0.393 10 0 ACAERM C[C@@H]1CC[C@@H]1[C@@](C)(O)C(=O)[O-] 306327268 345204585 /nfs/dbraw/zinc/20/45/85/345204585.db2.gz UZIUWAVQYGVLHT-GKROBHDKSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1CC[C@H]1[C@@](C)(O)C(=O)[O-] 306327266 345204696 /nfs/dbraw/zinc/20/46/96/345204696.db2.gz UZIUWAVQYGVLHT-ATRFCDNQSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1CC[C@H]1[C@](C)(O)C(=O)[O-] 306327269 345204814 /nfs/dbraw/zinc/20/48/14/345204814.db2.gz UZIUWAVQYGVLHT-JKMUOGBPSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1CC[C@@H]1[C@](C)(O)C(=O)[O-] 306327267 345205050 /nfs/dbraw/zinc/20/50/50/345205050.db2.gz UZIUWAVQYGVLHT-CHKWXVPMSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])[C@]1(c2nccs2)CCOC1 306337679 345212869 /nfs/dbraw/zinc/21/28/69/345212869.db2.gz UGYLGFXTNZVZPA-MRVPVSSYSA-N -1 0 199.231 0.886 10 0 ACAERM O=C([O-])[C@@]1(c2nccs2)CCOC1 306337681 345213214 /nfs/dbraw/zinc/21/32/14/345213214.db2.gz UGYLGFXTNZVZPA-QMMMGPOBSA-N -1 0 199.231 0.886 10 0 ACAERM O=C([N-][C@H]1CCOC1)C(F)(F)Cl 306340168 345215373 /nfs/dbraw/zinc/21/53/73/345215373.db2.gz WCCKECFXCXXNNF-BYPYZUCNSA-N -1 0 199.584 0.723 10 0 ACAERM O=C([N-][C@@H]1CCOC1)C(F)(F)Cl 306340177 345215597 /nfs/dbraw/zinc/21/55/97/345215597.db2.gz WCCKECFXCXXNNF-SCSAIBSYSA-N -1 0 199.584 0.723 10 0 ACAERM O=C([O-])[C@H](C1CC1)n1ccnn1 306342876 345217013 /nfs/dbraw/zinc/21/70/13/345217013.db2.gz BFKNUJHXWAWUDN-LURJTMIESA-N -1 0 167.168 0.314 10 0 ACAERM O=c1[n-]c(S[C@H]2CCCO2)n[nH]1 306344721 345218790 /nfs/dbraw/zinc/21/87/90/345218790.db2.gz OKRQBDQBBGTQIX-BYPYZUCNSA-N -1 0 187.224 0.739 10 0 ACAERM O=c1[n-]c(S[C@@H]2CCCO2)n[nH]1 306344722 345218849 /nfs/dbraw/zinc/21/88/49/345218849.db2.gz OKRQBDQBBGTQIX-SCSAIBSYSA-N -1 0 187.224 0.739 10 0 ACAERM C[C@H]1CC[C@]12OC(=O)[N-]C2=O 306345300 345219285 /nfs/dbraw/zinc/21/92/85/345219285.db2.gz OCHLHOGBCPFITD-FFWSUHOLSA-N -1 0 155.153 0.422 10 0 ACAERM C[C@H]1CC[C@@]12OC(=O)[N-]C2=O 306345301 345219521 /nfs/dbraw/zinc/21/95/21/345219521.db2.gz OCHLHOGBCPFITD-MHTLYPKNSA-N -1 0 155.153 0.422 10 0 ACAERM C[C@@H]1CC[C@]12OC(=O)[N-]C2=O 306345299 345219589 /nfs/dbraw/zinc/21/95/89/345219589.db2.gz OCHLHOGBCPFITD-FBCQKBJTSA-N -1 0 155.153 0.422 10 0 ACAERM C[C@@H]1CC[C@@]12OC(=O)[N-]C2=O 306345298 345219600 /nfs/dbraw/zinc/21/96/00/345219600.db2.gz OCHLHOGBCPFITD-CLZZGJSISA-N -1 0 155.153 0.422 10 0 ACAERM O=C([O-])[C@@H]1CC[C@]2(CCCOC2)O1 306348362 345221767 /nfs/dbraw/zinc/22/17/67/345221767.db2.gz GYRDXFOWVSKHKN-CBAPKCEASA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@]2(CCCOC2)O1 306348363 345221839 /nfs/dbraw/zinc/22/18/39/345221839.db2.gz GYRDXFOWVSKHKN-IONNQARKSA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])[C@H]1CC[C@]2(CCCOC2)O1 306348361 345222051 /nfs/dbraw/zinc/22/20/51/345222051.db2.gz GYRDXFOWVSKHKN-APPZFPTMSA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])[C@H]1CC[C@@]2(CCCOC2)O1 306348364 345222412 /nfs/dbraw/zinc/22/24/12/345222412.db2.gz GYRDXFOWVSKHKN-VXNVDRBHSA-N -1 0 186.207 0.799 10 0 ACAERM O=C([O-])[C@@H]1CCN(C(=O)N2CCC2)C1 306351635 345224486 /nfs/dbraw/zinc/22/44/86/345224486.db2.gz YFBYZATVJMEKTL-SSDOTTSWSA-N -1 0 198.222 0.219 10 0 ACAERM O=C([O-])[C@H]1CCN(C(=O)N2CCC2)C1 306351636 345224634 /nfs/dbraw/zinc/22/46/34/345224634.db2.gz YFBYZATVJMEKTL-ZETCQYMHSA-N -1 0 198.222 0.219 10 0 ACAERM N#C[N-]C(=S)NCc1ccco1 306353179 345225484 /nfs/dbraw/zinc/22/54/84/345225484.db2.gz FQUZKMAAEBOMKO-UHFFFAOYSA-N -1 0 181.220 0.725 10 0 ACAERM O=C([O-])c1nccc2c[nH]nc12 306355467 345227195 /nfs/dbraw/zinc/22/71/95/345227195.db2.gz JNSVEKRCFKCUQG-UHFFFAOYSA-N -1 0 163.136 0.608 10 0 ACAERM O=C([O-])c1nccn1-c1ncns1 306356292 345227554 /nfs/dbraw/zinc/22/75/54/345227554.db2.gz SWULVPGSYFMAEM-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM O=C([O-])C1CC(O)(C2=COCC2)C1 306359366 345230021 /nfs/dbraw/zinc/23/00/21/345230021.db2.gz BVVPKPNMBWIHPH-UHFFFAOYSA-N -1 0 184.191 0.516 10 0 ACAERM O=C([O-])C(=O)N1C[C@H]2CCCC[C@H]21 306360658 345231265 /nfs/dbraw/zinc/23/12/65/345231265.db2.gz BRECCBIGMKWBHP-RNFRBKRXSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])C(=O)N1C[C@H]2CCCC[C@@H]21 306360659 345231302 /nfs/dbraw/zinc/23/13/02/345231302.db2.gz BRECCBIGMKWBHP-RQJHMYQMSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])C(=O)N1C[C@@H]2CCCC[C@H]21 306360657 345231492 /nfs/dbraw/zinc/23/14/92/345231492.db2.gz BRECCBIGMKWBHP-NKWVEPMBSA-N -1 0 183.207 0.472 10 0 ACAERM CC(F)(F)c1n[n-]c(=O)o1 306366801 345236284 /nfs/dbraw/zinc/23/62/84/345236284.db2.gz GBANNCQSSIWTJT-UHFFFAOYSA-N -1 0 150.084 0.475 10 0 ACAERM O=C([O-])c1cnc(NO)s1 306369507 345238306 /nfs/dbraw/zinc/23/83/06/345238306.db2.gz LXXHIURCSZPQMQ-UHFFFAOYSA-N -1 0 160.154 0.642 10 0 ACAERM CNC(=O)c1cscc1C(=O)[O-] 306370249 345238954 /nfs/dbraw/zinc/23/89/54/345238954.db2.gz CZXHSJAVEIPHEI-UHFFFAOYSA-N -1 0 185.204 0.806 10 0 ACAERM Cc1cc(=O)c2c(=O)[nH]n(C)c2[nH]1 306370738 345239020 /nfs/dbraw/zinc/23/90/20/345239020.db2.gz NTTRJUTYKHFXQT-UHFFFAOYSA-N -1 0 179.179 0.276 10 0 ACAERM Nc1ccc2nc(C(=O)[O-])nc-2[nH]1 306375230 345242746 /nfs/dbraw/zinc/24/27/46/345242746.db2.gz WUZXGQIOEQYBLL-UHFFFAOYSA-N -1 0 178.151 0.238 10 0 ACAERM O=C1[N-]C(=O)[C@]2(CCC[C@@H]3C[C@@H]32)O1 306378494 345244902 /nfs/dbraw/zinc/24/49/02/345244902.db2.gz NXMXMIWPGYIKIN-QIOHGKGESA-N -1 0 181.191 0.812 10 0 ACAERM O=C1[N-]C(=O)[C@]2(CCC[C@H]3C[C@H]32)O1 306378490 345245065 /nfs/dbraw/zinc/24/50/65/345245065.db2.gz NXMXMIWPGYIKIN-CCGCGBOQSA-N -1 0 181.191 0.812 10 0 ACAERM O=C([O-])C1CC(O)(c2ccsn2)C1 306379500 345245462 /nfs/dbraw/zinc/24/54/62/345245462.db2.gz QFHIETFSCLPGAF-UHFFFAOYSA-N -1 0 199.231 0.825 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1c1csnn1 306381081 345246610 /nfs/dbraw/zinc/24/66/10/345246610.db2.gz KSISGHNJUYJGND-IUYQGCFVSA-N -1 0 170.193 0.726 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1c1csnn1 306381082 345246625 /nfs/dbraw/zinc/24/66/25/345246625.db2.gz KSISGHNJUYJGND-QWWZWVQMSA-N -1 0 170.193 0.726 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1c1csnn1 306381080 345246687 /nfs/dbraw/zinc/24/66/87/345246687.db2.gz KSISGHNJUYJGND-IMJSIDKUSA-N -1 0 170.193 0.726 10 0 ACAERM O=C([O-])[C@H]1C[C@H]1c1csnn1 306381079 345246779 /nfs/dbraw/zinc/24/67/79/345246779.db2.gz KSISGHNJUYJGND-DMTCNVIQSA-N -1 0 170.193 0.726 10 0 ACAERM CSC1([C@H](O)C(=O)[O-])CCC1 306381537 345247289 /nfs/dbraw/zinc/24/72/89/345247289.db2.gz LIGZWFQPENWHMC-RXMQYKEDSA-N -1 0 176.237 0.718 10 0 ACAERM CSC1([C@@H](O)C(=O)[O-])CCC1 306381538 345247567 /nfs/dbraw/zinc/24/75/67/345247567.db2.gz LIGZWFQPENWHMC-YFKPBYRVSA-N -1 0 176.237 0.718 10 0 ACAERM CNC(=O)c1ccc(C(=O)[O-])[nH]1 306384903 345250440 /nfs/dbraw/zinc/25/04/40/345250440.db2.gz BUMVBCQWOAWZRO-UHFFFAOYSA-N -1 0 168.152 0.073 10 0 ACAERM CSC(C)(C)c1n[nH]c(=O)[n-]1 306386841 345251447 /nfs/dbraw/zinc/25/14/47/345251447.db2.gz KVFKVYAAJOJECU-UHFFFAOYSA-N -1 0 173.241 0.696 10 0 ACAERM C[C@H]1/C(=C\C(=O)[O-])CCS1(=O)=O 306388411 345251668 /nfs/dbraw/zinc/25/16/68/345251668.db2.gz NVTFJVLJRRKEKB-YIWIKUPCSA-N -1 0 190.220 0.204 10 0 ACAERM C[C@@H]1/C(=C\C(=O)[O-])CCS1(=O)=O 306388409 345251893 /nfs/dbraw/zinc/25/18/93/345251893.db2.gz NVTFJVLJRRKEKB-WEWOIACBSA-N -1 0 190.220 0.204 10 0 ACAERM O=C([N-]OC1CCC1)C1COC1 306391305 345254246 /nfs/dbraw/zinc/25/42/46/345254246.db2.gz DDRLJHKIKWSBAQ-UHFFFAOYSA-N -1 0 171.196 0.233 10 0 ACAERM CN1C(=O)c2ccc(O)cc2[C@@H]1O 306393681 345255901 /nfs/dbraw/zinc/25/59/01/345255901.db2.gz GEABKVSOIICREA-VIFPVBQESA-N -1 0 179.175 0.469 10 0 ACAERM CN1C(=O)c2ccc(O)cc2[C@H]1O 306393680 345256022 /nfs/dbraw/zinc/25/60/22/345256022.db2.gz GEABKVSOIICREA-SECBINFHSA-N -1 0 179.175 0.469 10 0 ACAERM NC(=O)c1s[n-]c(=O)c1Cl 306393816 345256425 /nfs/dbraw/zinc/25/64/25/345256425.db2.gz DWORHTLZEUACBE-UHFFFAOYSA-N -1 0 178.600 0.601 10 0 ACAERM COC[C@]1(C(=O)[O-])CCCS1 306394483 345256846 /nfs/dbraw/zinc/25/68/46/345256846.db2.gz FEYZTGUGSOYCAJ-ZETCQYMHSA-N -1 0 176.237 0.983 10 0 ACAERM COC[C@@]1(C(=O)[O-])CCCS1 306394482 345257000 /nfs/dbraw/zinc/25/70/00/345257000.db2.gz FEYZTGUGSOYCAJ-SSDOTTSWSA-N -1 0 176.237 0.983 10 0 ACAERM O=C([O-])c1csc(CNO)n1 306397343 345258515 /nfs/dbraw/zinc/25/85/15/345258515.db2.gz WDUYAAQVWCNXTH-UHFFFAOYSA-N -1 0 174.181 0.320 10 0 ACAERM CO[N-]C(=O)C1(SC)CCC1 306399256 345260263 /nfs/dbraw/zinc/26/02/63/345260263.db2.gz FTRBFBZIXLJFOO-UHFFFAOYSA-N -1 0 175.253 0.950 10 0 ACAERM O=c1[nH]nc(C[N@H+]2CC=CCC2)s1 306401389 345261880 /nfs/dbraw/zinc/26/18/80/345261880.db2.gz ONABDXJSEFUTNH-UHFFFAOYSA-N -1 0 197.263 0.593 10 0 ACAERM COc1nc2ccc(C(=O)[O-])nc2[nH]1 306401229 345262046 /nfs/dbraw/zinc/26/20/46/345262046.db2.gz BSPZVMWISPEQOP-UHFFFAOYSA-N -1 0 193.162 0.665 10 0 ACAERM CC(F)(F)c1nc(N)nc(=O)[n-]1 306409666 345268903 /nfs/dbraw/zinc/26/89/03/345268903.db2.gz PIODQCCSTRSEPP-UHFFFAOYSA-N -1 0 176.126 0.271 10 0 ACAERM CC(=O)c1cnn([C@@H](C)C(=O)[O-])c1 306410330 345269800 /nfs/dbraw/zinc/26/98/00/345269800.db2.gz ZRLGLLHKTCUKHW-YFKPBYRVSA-N -1 0 182.179 0.731 10 0 ACAERM CCCC(=O)Nc1nncc(=O)[n-]1 306416716 345274383 /nfs/dbraw/zinc/27/43/83/345274383.db2.gz RVKSUCMVQIMWEE-UHFFFAOYSA-N -1 0 182.183 0.316 10 0 ACAERM O=C([O-])[C@@H]1CCC2(CCOCC2)O1 306416987 345274492 /nfs/dbraw/zinc/27/44/92/345274492.db2.gz XMYJGRGWSMXDNH-ZETCQYMHSA-N -1 0 186.207 0.799 10 0 ACAERM CO[C@@H]1COCC/C1=C(\C)C(=O)[O-] 306416476 345274627 /nfs/dbraw/zinc/27/46/27/345274627.db2.gz WMKJDBVQHNBZIG-NFXKFNAJSA-N -1 0 186.207 0.823 10 0 ACAERM CO[C@H]1COCC/C1=C(\C)C(=O)[O-] 306416477 345274681 /nfs/dbraw/zinc/27/46/81/345274681.db2.gz WMKJDBVQHNBZIG-UAPHAKCISA-N -1 0 186.207 0.823 10 0 ACAERM O=C([O-])[C@H]1CCC2(CCOCC2)O1 306416986 345274815 /nfs/dbraw/zinc/27/48/15/345274815.db2.gz XMYJGRGWSMXDNH-SSDOTTSWSA-N -1 0 186.207 0.799 10 0 ACAERM Cc1[nH]c(CO)cc1C(=O)[O-] 306417819 345276082 /nfs/dbraw/zinc/27/60/82/345276082.db2.gz YZOVTUGPILJPEL-UHFFFAOYSA-N -1 0 155.153 0.514 10 0 ACAERM CCc1cc(=O)n([C@@H]2CCOC2)[n-]1 306422168 345278810 /nfs/dbraw/zinc/27/88/10/345278810.db2.gz DGMXOQPTZQWULH-MRVPVSSYSA-N -1 0 182.223 0.774 10 0 ACAERM CO[C@H](C)c1nc(=O)s[n-]1 306421924 345278848 /nfs/dbraw/zinc/27/88/48/345278848.db2.gz CEKLSUZSVXUFKO-GSVOUGTGSA-N -1 0 160.198 0.951 10 0 ACAERM CC(C)ON1C[C@H](C(=O)[O-])CC1=O 306421987 345278891 /nfs/dbraw/zinc/27/88/91/345278891.db2.gz FEVPQXCUUXYYCM-ZCFIWIBFSA-N -1 0 187.195 0.260 10 0 ACAERM CO[C@@H](C)c1nc(=O)s[n-]1 306421927 345278949 /nfs/dbraw/zinc/27/89/49/345278949.db2.gz CEKLSUZSVXUFKO-VKHMYHEASA-N -1 0 160.198 0.951 10 0 ACAERM CC(C)ON1C[C@@H](C(=O)[O-])CC1=O 306421985 345279269 /nfs/dbraw/zinc/27/92/69/345279269.db2.gz FEVPQXCUUXYYCM-LURJTMIESA-N -1 0 187.195 0.260 10 0 ACAERM NN=c1[n-]nc(C[NH+]2CCC2)s1 306422764 345279552 /nfs/dbraw/zinc/27/95/52/345279552.db2.gz DTOVMWVGEQINCU-UHFFFAOYSA-N -1 0 185.256 0.029 10 0 ACAERM Cn1[n-]nc(Br)c1=O 306422705 345279582 /nfs/dbraw/zinc/27/95/82/345279582.db2.gz AXQNHBRPJIBSDL-UHFFFAOYSA-N -1 0 177.989 0.283 10 0 ACAERM Cc1ccc([C@H](O)CC(=O)[O-])nc1 306424842 345281524 /nfs/dbraw/zinc/28/15/24/345281524.db2.gz GONLWCIGYHESTB-MRVPVSSYSA-N -1 0 181.191 0.898 10 0 ACAERM Cc1ccc([C@@H](O)CC(=O)[O-])nc1 306424843 345281798 /nfs/dbraw/zinc/28/17/98/345281798.db2.gz GONLWCIGYHESTB-QMMMGPOBSA-N -1 0 181.191 0.898 10 0 ACAERM CC(F)(F)Cc1n[n-]c(=O)o1 306424941 345281863 /nfs/dbraw/zinc/28/18/63/345281863.db2.gz LPBNLHSNVCLXNP-UHFFFAOYSA-N -1 0 164.111 0.561 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CCC[C@H]2C[C@H]21 306425184 345282221 /nfs/dbraw/zinc/28/22/21/345282221.db2.gz NCFLEJYIGXSEER-LXGUWJNJSA-N -1 0 170.208 0.868 10 0 ACAERM Cn1cnc([C@@H]2C[C@@H]2C(=O)[O-])c1 306428356 345285076 /nfs/dbraw/zinc/28/50/76/345285076.db2.gz MEUXBKIHEYGKBK-RITPCOANSA-N -1 0 166.180 0.608 10 0 ACAERM Cn1cnc([C@@H]2C[C@H]2C(=O)[O-])c1 306428355 345285092 /nfs/dbraw/zinc/28/50/92/345285092.db2.gz MEUXBKIHEYGKBK-PHDIDXHHSA-N -1 0 166.180 0.608 10 0 ACAERM Cn1cnc([C@H]2C[C@@H]2C(=O)[O-])c1 306428357 345285235 /nfs/dbraw/zinc/28/52/35/345285235.db2.gz MEUXBKIHEYGKBK-WDSKDSINSA-N -1 0 166.180 0.608 10 0 ACAERM Cn1cnc([C@H]2C[C@H]2C(=O)[O-])c1 306428354 345285365 /nfs/dbraw/zinc/28/53/65/345285365.db2.gz MEUXBKIHEYGKBK-NTSWFWBYSA-N -1 0 166.180 0.608 10 0 ACAERM C[C@@H](CO)C1(C(=O)[O-])CCC1 306430784 345289343 /nfs/dbraw/zinc/28/93/43/345289343.db2.gz GZNKTROZZXZQNP-LURJTMIESA-N -1 0 158.197 0.870 10 0 ACAERM C[C@H](CO)C1(C(=O)[O-])CCC1 306430785 345289361 /nfs/dbraw/zinc/28/93/61/345289361.db2.gz GZNKTROZZXZQNP-ZCFIWIBFSA-N -1 0 158.197 0.870 10 0 ACAERM C=Cc1c(C(=O)[O-])cnn1C 306434105 345293711 /nfs/dbraw/zinc/29/37/11/345293711.db2.gz YYVNNONTOOSUPV-UHFFFAOYSA-N -1 0 152.153 0.761 10 0 ACAERM CO[C@H](C)c1nsc(=NN)[n-]1 306435203 345295130 /nfs/dbraw/zinc/29/51/30/345295130.db2.gz BBKWEYULTUZDAF-GSVOUGTGSA-N -1 0 174.229 0.531 10 0 ACAERM CO[C@@H](C)c1nsc(=NN)[n-]1 306435204 345295242 /nfs/dbraw/zinc/29/52/42/345295242.db2.gz BBKWEYULTUZDAF-VKHMYHEASA-N -1 0 174.229 0.531 10 0 ACAERM O=c1cc([O-])nc(-c2csnn2)[nH]1 306439657 345299736 /nfs/dbraw/zinc/29/97/36/345299736.db2.gz AIJGLUNMLCCOFB-UHFFFAOYSA-N -1 0 196.191 0.406 10 0 ACAERM O=C(Nc1cc(=O)[n-]o1)C1CC1 306442415 345303194 /nfs/dbraw/zinc/30/31/94/345303194.db2.gz PIMJHFRZIKXJHP-UHFFFAOYSA-N -1 0 168.152 0.316 10 0 ACAERM C[C@H]1CCC(=O)N1[C@H](F)C(=O)[O-] 306448222 345307879 /nfs/dbraw/zinc/30/78/79/345307879.db2.gz HMJJTLSRFXKQGQ-NJGYIYPDSA-N -1 0 175.159 0.378 10 0 ACAERM C[C@@H]1CCC(=O)N1[C@@H](F)C(=O)[O-] 306448220 345307968 /nfs/dbraw/zinc/30/79/68/345307968.db2.gz HMJJTLSRFXKQGQ-INEUFUBQSA-N -1 0 175.159 0.378 10 0 ACAERM C[C@H]1CCC(=O)N1[C@@H](F)C(=O)[O-] 306448225 345308133 /nfs/dbraw/zinc/30/81/33/345308133.db2.gz HMJJTLSRFXKQGQ-UJURSFKZSA-N -1 0 175.159 0.378 10 0 ACAERM C[C@@H]1CCC(=O)N1[C@H](F)C(=O)[O-] 306448226 345308058 /nfs/dbraw/zinc/30/80/58/345308058.db2.gz HMJJTLSRFXKQGQ-XINAWCOVSA-N -1 0 175.159 0.378 10 0 ACAERM Cc1nc(NCCF)cc(=O)[nH]1 306448956 345309235 /nfs/dbraw/zinc/30/92/35/345309235.db2.gz KMLNIOKOQWUFDR-UHFFFAOYSA-N -1 0 171.175 0.872 10 0 ACAERM CCCN1N=C(C)[C@H](OC)C1=O 306450404 345310520 /nfs/dbraw/zinc/31/05/20/345310520.db2.gz PDYVFGWDDTYQCW-ZETCQYMHSA-N -1 0 170.212 0.630 10 0 ACAERM CCCN1N=C(C)[C@@H](OC)C1=O 306450403 345310684 /nfs/dbraw/zinc/31/06/84/345310684.db2.gz PDYVFGWDDTYQCW-SSDOTTSWSA-N -1 0 170.212 0.630 10 0 ACAERM Cn1cnc(/C=C(/F)C(=O)[O-])c1 306450097 345310838 /nfs/dbraw/zinc/31/08/38/345310838.db2.gz ODPVSHRMABPPLX-QHHAFSJGSA-N -1 0 170.143 0.815 10 0 ACAERM C[C@@H]1CN(C=O)CC[C@H]1C(=O)[O-] 306454898 345314434 /nfs/dbraw/zinc/31/44/34/345314434.db2.gz MVVZJQYPPOUMFO-RNFRBKRXSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@H]1CN(C=O)CC[C@H]1C(=O)[O-] 306454896 345314471 /nfs/dbraw/zinc/31/44/71/345314471.db2.gz MVVZJQYPPOUMFO-NKWVEPMBSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@H]1CN(C=O)CC[C@@H]1C(=O)[O-] 306454895 345314536 /nfs/dbraw/zinc/31/45/36/345314536.db2.gz MVVZJQYPPOUMFO-BQBZGAKWSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H]1CN(C=O)CC[C@@H]1C(=O)[O-] 306454899 345314606 /nfs/dbraw/zinc/31/46/06/345314606.db2.gz MVVZJQYPPOUMFO-RQJHMYQMSA-N -1 0 171.196 0.185 10 0 ACAERM CC(C)(C(=O)[O-])c1ncc(F)cn1 306457221 345317151 /nfs/dbraw/zinc/31/71/51/345317151.db2.gz YTABZWFMZLRTFR-UHFFFAOYSA-N -1 0 184.170 0.978 10 0 ACAERM CN(C)C(=O)c1cc([O-])cc(=O)o1 306457788 345317407 /nfs/dbraw/zinc/31/74/07/345317407.db2.gz WHKCSVRXIWSJGS-UHFFFAOYSA-N -1 0 183.163 0.047 10 0 ACAERM Cc1nc(-c2nc(=O)o[n-]2)co1 306458253 345317564 /nfs/dbraw/zinc/31/75/64/345317564.db2.gz YKHVZJSAKQBZFL-UHFFFAOYSA-N -1 0 167.124 0.326 10 0 ACAERM CC1(C)CC[C@@]1(NC=O)C(=O)[O-] 306459751 345319168 /nfs/dbraw/zinc/31/91/68/345319168.db2.gz BLURIOBHOSTKLW-MRVPVSSYSA-N -1 0 171.196 0.376 10 0 ACAERM CC1(C)CC[C@]1(NC=O)C(=O)[O-] 306459754 345319274 /nfs/dbraw/zinc/31/92/74/345319274.db2.gz BLURIOBHOSTKLW-QMMMGPOBSA-N -1 0 171.196 0.376 10 0 ACAERM O=c1[n-]c(CC2CCC2)n[nH]1 306461394 345321071 /nfs/dbraw/zinc/32/10/71/345321071.db2.gz IQIXSQCWGOWKDI-UHFFFAOYSA-N -1 0 153.185 0.441 10 0 ACAERM O=C([O-])c1ncn(C(F)F)n1 306461881 345321555 /nfs/dbraw/zinc/32/15/55/345321555.db2.gz GSKQUYNEESGHMC-UHFFFAOYSA-N -1 0 163.083 0.371 10 0 ACAERM O=C(C[N-]C(=O)C(F)(F)F)C1CC1 306462181 345322114 /nfs/dbraw/zinc/32/21/14/345322114.db2.gz HAEFEJYAJKMFIC-UHFFFAOYSA-N -1 0 195.140 0.644 10 0 ACAERM O=C([N-]c1cnoc1)c1csnn1 306465027 345325510 /nfs/dbraw/zinc/32/55/10/345325510.db2.gz JNLBHVUWDAUKGE-UHFFFAOYSA-N -1 0 196.191 0.778 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H]1C[C@H]1C 306466050 345326648 /nfs/dbraw/zinc/32/66/48/345326648.db2.gz FPLPNWOJDPBNCG-GKROBHDKSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@H]1C[C@@H]1C 306466054 345326741 /nfs/dbraw/zinc/32/67/41/345326741.db2.gz FPLPNWOJDPBNCG-VMHSAVOQSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@@H]1C[C@@H]1C 306466052 345326752 /nfs/dbraw/zinc/32/67/52/345326752.db2.gz FPLPNWOJDPBNCG-SHYZEUOFSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@](O)(C(=O)[O-])[C@@H]1C[C@H]1C 306466048 345326909 /nfs/dbraw/zinc/32/69/09/345326909.db2.gz FPLPNWOJDPBNCG-ATRFCDNQSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H]1CC[C@](CO)(C(=O)[O-])C1 306467096 345327976 /nfs/dbraw/zinc/32/79/76/345327976.db2.gz QBABFRHBPDSJBU-XPUUQOCRSA-N -1 0 158.197 0.870 10 0 ACAERM CN1CC(n2cnc(C(=O)[O-])c2)C1 306468856 345331198 /nfs/dbraw/zinc/33/11/98/345331198.db2.gz OHZVHLPUGVZZBH-UHFFFAOYSA-N -1 0 181.195 0.068 10 0 ACAERM CO[C@]1(C(=O)[O-])CC[C@H]2C[C@H]21 306469442 345332366 /nfs/dbraw/zinc/33/23/66/345332366.db2.gz UYLDBAREVJHSDC-SHYZEUOFSA-N -1 0 156.181 0.886 10 0 ACAERM CO[C@]1(C(=O)[O-])CC[C@@H]2C[C@@H]21 306469441 345332415 /nfs/dbraw/zinc/33/24/15/345332415.db2.gz UYLDBAREVJHSDC-GKROBHDKSA-N -1 0 156.181 0.886 10 0 ACAERM Cn1[n-]cc2c(Cl)nc(=N)nc1-2 306472093 345335888 /nfs/dbraw/zinc/33/58/88/345335888.db2.gz BPIYWDSVMXIQJY-UHFFFAOYSA-N -1 0 183.602 0.381 10 0 ACAERM C[C@@H]1C[C@H]1[C@@](C)(O)S(=O)(=O)[O-] 306479910 345347200 /nfs/dbraw/zinc/34/72/00/345347200.db2.gz IEVXUJKOHOFSJA-PBXRRBTRSA-N -1 0 180.225 0.239 10 0 ACAERM C[C@@H]1C[C@H]1[C@](C)(O)S(=O)(=O)[O-] 306479908 345347221 /nfs/dbraw/zinc/34/72/21/345347221.db2.gz IEVXUJKOHOFSJA-HSUXUTPPSA-N -1 0 180.225 0.239 10 0 ACAERM O=c1[n-]c(S[C@@H]2CCOC2)n[nH]1 306480003 345347246 /nfs/dbraw/zinc/34/72/46/345347246.db2.gz MMELCCUMOSYBRL-SCSAIBSYSA-N -1 0 187.224 0.391 10 0 ACAERM O=c1[n-]c(S[C@H]2CCOC2)n[nH]1 306480001 345347473 /nfs/dbraw/zinc/34/74/73/345347473.db2.gz MMELCCUMOSYBRL-BYPYZUCNSA-N -1 0 187.224 0.391 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@](C)(O)S(=O)(=O)[O-] 306479911 345347502 /nfs/dbraw/zinc/34/75/02/345347502.db2.gz IEVXUJKOHOFSJA-SRQIZXRXSA-N -1 0 180.225 0.239 10 0 ACAERM C[C@@H]1C[C@@H]1[C@](C)(O)S(=O)(=O)[O-] 306479909 345347541 /nfs/dbraw/zinc/34/75/41/345347541.db2.gz IEVXUJKOHOFSJA-NGJCXOISSA-N -1 0 180.225 0.239 10 0 ACAERM CC(C)ONC(=O)c1ccncc1[O-] 306481368 345349818 /nfs/dbraw/zinc/34/98/18/345349818.db2.gz KAHJWHGHIPXQSE-UHFFFAOYSA-N -1 0 196.206 0.857 10 0 ACAERM Nc1cccc(F)c1NCC(=O)[O-] 306484775 345353922 /nfs/dbraw/zinc/35/39/22/345353922.db2.gz QHEJQCXUUOWZDM-UHFFFAOYSA-N -1 0 184.170 0.904 10 0 ACAERM O=C([O-])CON=c1cccc[nH]1 306485881 345355713 /nfs/dbraw/zinc/35/57/13/345355713.db2.gz RZPBUHIUPXWRML-UHFFFAOYSA-N -1 0 168.152 0.510 10 0 ACAERM CC[C@](O)([C@@H]1C[C@H]1C)S(=O)(=O)[O-] 306486862 345356467 /nfs/dbraw/zinc/35/64/67/345356467.db2.gz OYNIHBGECXIVLA-FSDSQADBSA-N -1 0 194.252 0.629 10 0 ACAERM CC[C@](O)([C@H]1C[C@H]1C)S(=O)(=O)[O-] 306486859 345356803 /nfs/dbraw/zinc/35/68/03/345356803.db2.gz OYNIHBGECXIVLA-DSYKOEDSSA-N -1 0 194.252 0.629 10 0 ACAERM CC[C@](O)([C@H]1C[C@@H]1C)S(=O)(=O)[O-] 306486863 345356870 /nfs/dbraw/zinc/35/68/70/345356870.db2.gz OYNIHBGECXIVLA-LYFYHCNISA-N -1 0 194.252 0.629 10 0 ACAERM CC[C@](O)([C@@H]1C[C@@H]1C)S(=O)(=O)[O-] 306486865 345357286 /nfs/dbraw/zinc/35/72/86/345357286.db2.gz OYNIHBGECXIVLA-RRKCRQDMSA-N -1 0 194.252 0.629 10 0 ACAERM CS(=O)(=O)[N-]C(=O)/C=C/C1CC1 306492163 345364835 /nfs/dbraw/zinc/36/48/35/345364835.db2.gz OKZJIPIQCAGHRI-SNAWJCMRSA-N -1 0 189.236 0.028 10 0 ACAERM COc1c(C)nc(N(C)C)[nH]c1=O 306495492 345369023 /nfs/dbraw/zinc/36/90/23/345369023.db2.gz VRKVSGPFJYLFRJ-UHFFFAOYSA-N -1 0 183.211 0.565 10 0 ACAERM C[C@@H](CF)Nc1n[nH]c(=O)[n-]c1=O 306495626 345369524 /nfs/dbraw/zinc/36/95/24/345369524.db2.gz QGCGHYUKCOUSFQ-VKHMYHEASA-N -1 0 188.162 0.053 10 0 ACAERM CC[C@H](C1CC1)N1C(=O)[N-]C(=O)C1=O 306497173 345371100 /nfs/dbraw/zinc/37/11/00/345371100.db2.gz ACAAIBOYOJAEGA-ZCFIWIBFSA-N -1 0 196.206 0.253 10 0 ACAERM CC[C@@H](C1CC1)N1C(=O)[N-]C(=O)C1=O 306497172 345371171 /nfs/dbraw/zinc/37/11/71/345371171.db2.gz ACAAIBOYOJAEGA-LURJTMIESA-N -1 0 196.206 0.253 10 0 ACAERM COc1ccncc1/C=C(/N)C(=O)[O-] 306498599 345372800 /nfs/dbraw/zinc/37/28/00/345372800.db2.gz FRZYHHSGABNAHS-QPJJXVBHSA-N -1 0 194.190 0.474 10 0 ACAERM Cc1cnc2c(C)c[n-]n2c1=N 306502222 345376272 /nfs/dbraw/zinc/37/62/72/345376272.db2.gz HEBDDSXQESXMMZ-UHFFFAOYSA-N -1 0 162.196 0.759 10 0 ACAERM CC(C)C(=O)Nc1nncc(=O)[n-]1 306504336 345378487 /nfs/dbraw/zinc/37/84/87/345378487.db2.gz QRXVRQHIXVPIHK-UHFFFAOYSA-N -1 0 182.183 0.172 10 0 ACAERM O=C(C[N-]c1nnco1)N1CCCC1 306508153 345380771 /nfs/dbraw/zinc/38/07/71/345380771.db2.gz ABTOHHJLECEKSN-UHFFFAOYSA-N -1 0 196.210 0.104 10 0 ACAERM CC(C)(F)c1n[n-]c(=O)o1 306509769 345382171 /nfs/dbraw/zinc/38/21/71/345382171.db2.gz CDDQZWQLBKKAPP-UHFFFAOYSA-N -1 0 146.121 0.568 10 0 ACAERM CC(C)N1CC(n2nn[n-]c2=S)C1 306512216 345383830 /nfs/dbraw/zinc/38/38/30/345383830.db2.gz PCIOWXDQYJTJLK-UHFFFAOYSA-N -1 0 199.283 0.227 10 0 ACAERM O=C(Nc1cc(=O)[n-]o1)C1CCC1 306513254 345384371 /nfs/dbraw/zinc/38/43/71/345384371.db2.gz SDWRSLCBRQRDSC-UHFFFAOYSA-N -1 0 182.179 0.707 10 0 ACAERM COCC(C)(C)c1nc(N)cc(=O)[nH]1 306515300 345386563 /nfs/dbraw/zinc/38/65/63/345386563.db2.gz CSQQBVRAJWXXBD-UHFFFAOYSA-N -1 0 197.238 0.688 10 0 ACAERM CCn1cnc(/C=C(/N)C(=O)[O-])c1 306517188 345388072 /nfs/dbraw/zinc/38/80/72/345388072.db2.gz ACLGZPZTZYOLRY-XVNBXDOJSA-N -1 0 181.195 0.287 10 0 ACAERM CC1(C)COC[C@H]1[C@](C)(O)C(=O)[O-] 306518076 345389130 /nfs/dbraw/zinc/38/91/30/345389130.db2.gz BNAHAIVYYAQCGU-MUWHJKNJSA-N -1 0 188.223 0.495 10 0 ACAERM CC1(C)COC[C@H]1[C@@](C)(O)C(=O)[O-] 306518073 345389230 /nfs/dbraw/zinc/38/92/30/345389230.db2.gz BNAHAIVYYAQCGU-HZGVNTEJSA-N -1 0 188.223 0.495 10 0 ACAERM CC1(C)COC[C@@H]1[C@](C)(O)C(=O)[O-] 306518078 345389233 /nfs/dbraw/zinc/38/92/33/345389233.db2.gz BNAHAIVYYAQCGU-RCOVLWMOSA-N -1 0 188.223 0.495 10 0 ACAERM CC1(C)COC[C@@H]1[C@@](C)(O)C(=O)[O-] 306518075 345389450 /nfs/dbraw/zinc/38/94/50/345389450.db2.gz BNAHAIVYYAQCGU-IMTBSYHQSA-N -1 0 188.223 0.495 10 0 ACAERM CC1(C)CC(N2C(=O)[N-]C(=O)C2=O)C1 306518268 345390017 /nfs/dbraw/zinc/39/00/17/345390017.db2.gz GYADNJAHABQDDV-UHFFFAOYSA-N -1 0 196.206 0.253 10 0 ACAERM [O-]C(=Cc1csnn1)c1cn[nH]n1 306520566 345391860 /nfs/dbraw/zinc/39/18/60/345391860.db2.gz DYDYWKFHXOBBCP-UHFFFAOYSA-N -1 0 195.207 0.082 10 0 ACAERM O=C([O-])C(F)=C1COCCOC1 306521120 345392348 /nfs/dbraw/zinc/39/23/48/345392348.db2.gz FPMNDSDTOOWFFV-UHFFFAOYSA-N -1 0 176.143 0.341 10 0 ACAERM O=C([O-])[C@@H]1CCN1C(=O)N1CCCC1 306521093 345392383 /nfs/dbraw/zinc/39/23/83/345392383.db2.gz MEIYJWOKSDEOAC-ZETCQYMHSA-N -1 0 198.222 0.361 10 0 ACAERM Cn1ncnc1C1=C(C(=O)[O-])CCC1 306520921 345392609 /nfs/dbraw/zinc/39/26/09/345392609.db2.gz LUQSBWLOKNYHPE-UHFFFAOYSA-N -1 0 193.206 0.837 10 0 ACAERM O=C([O-])[C@H]1CCN1C(=O)N1CCCC1 306521091 345392634 /nfs/dbraw/zinc/39/26/34/345392634.db2.gz MEIYJWOKSDEOAC-SSDOTTSWSA-N -1 0 198.222 0.361 10 0 ACAERM CC(F)(F)C(=O)N1CC[C@@H]1C(=O)[O-] 306523126 345395088 /nfs/dbraw/zinc/39/50/88/345395088.db2.gz RQYXGPGZSXVKHS-SCSAIBSYSA-N -1 0 193.149 0.327 10 0 ACAERM CC(F)(F)C(=O)N1CC[C@H]1C(=O)[O-] 306523125 345395209 /nfs/dbraw/zinc/39/52/09/345395209.db2.gz RQYXGPGZSXVKHS-BYPYZUCNSA-N -1 0 193.149 0.327 10 0 ACAERM C[C@H](Cc1csnn1)C(=O)[O-] 306524440 345396510 /nfs/dbraw/zinc/39/65/10/345396510.db2.gz YITTYQBSPRQCIU-SCSAIBSYSA-N -1 0 172.209 0.801 10 0 ACAERM C[C@@H](Cc1csnn1)C(=O)[O-] 306524439 345396513 /nfs/dbraw/zinc/39/65/13/345396513.db2.gz YITTYQBSPRQCIU-BYPYZUCNSA-N -1 0 172.209 0.801 10 0 ACAERM CC[S@](=O)N1CCC[C@H]1C(=O)[O-] 306524463 345397133 /nfs/dbraw/zinc/39/71/33/345397133.db2.gz YLLCQXPJJBNOLB-QTTZVWFDSA-N -1 0 191.252 0.219 10 0 ACAERM CC[S@@](=O)N1CCC[C@H]1C(=O)[O-] 306524462 345397308 /nfs/dbraw/zinc/39/73/08/345397308.db2.gz YLLCQXPJJBNOLB-PWCHPLFNSA-N -1 0 191.252 0.219 10 0 ACAERM C[C@]1(C2CCC2)OC(=O)[N-]C1=O 306525365 345397715 /nfs/dbraw/zinc/39/77/15/345397715.db2.gz PVRUEADDVDHUDY-MRVPVSSYSA-N -1 0 169.180 0.812 10 0 ACAERM C[C@@]1(C2CCC2)OC(=O)[N-]C1=O 306525366 345397901 /nfs/dbraw/zinc/39/79/01/345397901.db2.gz PVRUEADDVDHUDY-QMMMGPOBSA-N -1 0 169.180 0.812 10 0 ACAERM N/C(=C\c1cscn1)C(=O)[O-] 306527261 345398720 /nfs/dbraw/zinc/39/87/20/345398720.db2.gz WVMLYJKUCYXZJD-KTAJNNJTSA-N -1 0 170.193 0.527 10 0 ACAERM C[C@@H]1CC[C@H]1NC(=O)/C=C/C(=O)[O-] 306529396 345400768 /nfs/dbraw/zinc/40/07/68/345400768.db2.gz IBTUBNQDTHUGOA-XIMOZBJHSA-N -1 0 183.207 0.542 10 0 ACAERM C[C@@H]1CC[C@@H]1NC(=O)/C=C/C(=O)[O-] 306529397 345400876 /nfs/dbraw/zinc/40/08/76/345400876.db2.gz IBTUBNQDTHUGOA-ZVCMNORXSA-N -1 0 183.207 0.542 10 0 ACAERM C[C@@H]1CCN(C(=O)C(=O)[O-])C[C@@H]1F 306532087 345403883 /nfs/dbraw/zinc/40/38/83/345403883.db2.gz GJZIVJJVHTVCQX-RITPCOANSA-N -1 0 189.186 0.278 10 0 ACAERM C[C@H]1CCN(C(=O)C(=O)[O-])C[C@@H]1F 306532088 345403898 /nfs/dbraw/zinc/40/38/98/345403898.db2.gz GJZIVJJVHTVCQX-WDSKDSINSA-N -1 0 189.186 0.278 10 0 ACAERM C[C@@H]1CCN(C(=O)C(=O)[O-])C[C@H]1F 306532086 345403989 /nfs/dbraw/zinc/40/39/89/345403989.db2.gz GJZIVJJVHTVCQX-PHDIDXHHSA-N -1 0 189.186 0.278 10 0 ACAERM C[C@H]1CCN(C(=O)C(=O)[O-])C[C@H]1F 306532085 345403997 /nfs/dbraw/zinc/40/39/97/345403997.db2.gz GJZIVJJVHTVCQX-NTSWFWBYSA-N -1 0 189.186 0.278 10 0 ACAERM C[S@@](=O)N1CCC[C@@H](C(=O)[O-])C1 306534457 345406835 /nfs/dbraw/zinc/40/68/35/345406835.db2.gz DRZZEGZDZRCJAK-SREIQFSDSA-N -1 0 191.252 0.077 10 0 ACAERM C[S@](=O)N1CCC[C@@H](C(=O)[O-])C1 306534456 345407015 /nfs/dbraw/zinc/40/70/15/345407015.db2.gz DRZZEGZDZRCJAK-INWYIAFRSA-N -1 0 191.252 0.077 10 0 ACAERM CCc1[n-]n(C[C@H](C)O)c(=O)c1C 306535164 345407916 /nfs/dbraw/zinc/40/79/16/345407916.db2.gz PHPAAPMFCLPWFB-LURJTMIESA-N -1 0 184.239 0.840 10 0 ACAERM CC1(C)CCN([C@@H](F)C(=O)[O-])C1=O 306535199 345407926 /nfs/dbraw/zinc/40/79/26/345407926.db2.gz FNKPOYPDNYHTGF-RXMQYKEDSA-N -1 0 189.186 0.625 10 0 ACAERM CC1(C)CCN([C@H](F)C(=O)[O-])C1=O 306535200 345407994 /nfs/dbraw/zinc/40/79/94/345407994.db2.gz FNKPOYPDNYHTGF-YFKPBYRVSA-N -1 0 189.186 0.625 10 0 ACAERM CCc1[n-]n(C[C@@H](C)O)c(=O)c1C 306535165 345408008 /nfs/dbraw/zinc/40/80/08/345408008.db2.gz PHPAAPMFCLPWFB-ZCFIWIBFSA-N -1 0 184.239 0.840 10 0 ACAERM CC1CN(C(=O)c2cc(=O)[n-]o2)C1 306539057 345412834 /nfs/dbraw/zinc/41/28/34/345412834.db2.gz PSFXHSFFGJNZGY-UHFFFAOYSA-N -1 0 182.179 0.472 10 0 ACAERM C[C@@H]1OCCN([C@@H](C)C(=O)[O-])[C@H]1C 306540796 345415052 /nfs/dbraw/zinc/41/50/52/345415052.db2.gz RXVSTHDNJXARHB-FXQIFTODSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@@H]1OCCN([C@@H](C)C(=O)[O-])[C@@H]1C 306540795 345415062 /nfs/dbraw/zinc/41/50/62/345415062.db2.gz RXVSTHDNJXARHB-CSMHCCOUSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@@H]1OCCN([C@H](C)C(=O)[O-])[C@H]1C 306540798 345415070 /nfs/dbraw/zinc/41/50/70/345415070.db2.gz RXVSTHDNJXARHB-RNJXMRFFSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@@H]1OCCN([C@H](C)C(=O)[O-])[C@@H]1C 306540797 345415078 /nfs/dbraw/zinc/41/50/78/345415078.db2.gz RXVSTHDNJXARHB-PRJMDXOYSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@@]1(C(=O)[O-])CC[C@]2(CCOC2)O1 306543807 345417569 /nfs/dbraw/zinc/41/75/69/345417569.db2.gz WXGRXVMWMLXDPW-DTWKUNHWSA-N -1 0 186.207 0.799 10 0 ACAERM C[C@]1(C(=O)[O-])CC[C@@]2(CCOC2)O1 306543806 345417598 /nfs/dbraw/zinc/41/75/98/345417598.db2.gz WXGRXVMWMLXDPW-BDAKNGLRSA-N -1 0 186.207 0.799 10 0 ACAERM C[C@]1(C(=O)[O-])CC[C@]2(CCOC2)O1 306543809 345417660 /nfs/dbraw/zinc/41/76/60/345417660.db2.gz WXGRXVMWMLXDPW-RKDXNWHRSA-N -1 0 186.207 0.799 10 0 ACAERM C[C@@]1(C(=O)[O-])CC[C@@]2(CCOC2)O1 306543808 345417820 /nfs/dbraw/zinc/41/78/20/345417820.db2.gz WXGRXVMWMLXDPW-IUCAKERBSA-N -1 0 186.207 0.799 10 0 ACAERM CC1(C(=O)NO[C@@H]2CCOC2)CC1 306544125 345418127 /nfs/dbraw/zinc/41/81/27/345418127.db2.gz UJORIFTYDWFGSC-SSDOTTSWSA-N -1 0 185.223 0.623 10 0 ACAERM CC1(C(=O)NO[C@H]2CCOC2)CC1 306544126 345418205 /nfs/dbraw/zinc/41/82/05/345418205.db2.gz UJORIFTYDWFGSC-ZETCQYMHSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H]1C[C@@H](C)[N@@H+]1Cc1n[nH]c(=O)s1 306547695 345422632 /nfs/dbraw/zinc/42/26/32/345422632.db2.gz FXZCXYMWXDLDKP-OLQVQODUSA-N -1 0 199.279 0.814 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CCC[C@@H]2C[C@@H]21 306548600 345422957 /nfs/dbraw/zinc/42/29/57/345422957.db2.gz CUUCCNGACQVEIU-KHQFGBGNSA-N -1 0 197.234 0.766 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CCC[C@H]2C[C@H]21 306548606 345423643 /nfs/dbraw/zinc/42/36/43/345423643.db2.gz CUUCCNGACQVEIU-QXFUBDJGSA-N -1 0 197.234 0.766 10 0 ACAERM O=C([O-])C(=O)[C@H]1CCc2cccnc21 306549735 345424678 /nfs/dbraw/zinc/42/46/78/345424678.db2.gz CEAYWBBHUAHVJZ-ZETCQYMHSA-N -1 0 191.186 0.765 10 0 ACAERM CC(C)[N@H+](C)Cc1n[nH]c(=O)s1 306549560 345424891 /nfs/dbraw/zinc/42/48/91/345424891.db2.gz QZMQDWPEXZLTOK-UHFFFAOYSA-N -1 0 187.268 0.672 10 0 ACAERM O=C([O-])C(=O)[C@@H]1CCc2cccnc21 306549734 345424907 /nfs/dbraw/zinc/42/49/07/345424907.db2.gz CEAYWBBHUAHVJZ-SSDOTTSWSA-N -1 0 191.186 0.765 10 0 ACAERM CC(C)N(C)C(=O)c1cc(=O)[n-]o1 306549977 345425282 /nfs/dbraw/zinc/42/52/82/345425282.db2.gz YYZBHRICQKGGIP-UHFFFAOYSA-N -1 0 184.195 0.861 10 0 ACAERM CC1(C)[C@H]2CN(C(=O)CC(=O)[O-])C[C@H]21 306553927 345429739 /nfs/dbraw/zinc/42/97/39/345429739.db2.gz KZTHIVKLJZWWKW-KNVOCYPGSA-N -1 0 197.234 0.576 10 0 ACAERM CO[N-]C(=O)C(C)(C)C(F)F 306554887 345430711 /nfs/dbraw/zinc/43/07/11/345430711.db2.gz CHHKNOFRTGFKDS-UHFFFAOYSA-N -1 0 167.155 0.955 10 0 ACAERM COC(C)(C)[C@@H]1OC(=O)[N-]C1=O 306555839 345431143 /nfs/dbraw/zinc/43/11/43/345431143.db2.gz LCUFQWMCBQICKJ-SCSAIBSYSA-N -1 0 173.168 0.046 10 0 ACAERM COC(C)(C)[C@H]1OC(=O)[N-]C1=O 306555834 345431264 /nfs/dbraw/zinc/43/12/64/345431264.db2.gz LCUFQWMCBQICKJ-BYPYZUCNSA-N -1 0 173.168 0.046 10 0 ACAERM NC(=O)CC1(C(=O)[O-])CCC1 306556905 345432282 /nfs/dbraw/zinc/43/22/82/345432282.db2.gz IOTJWCRVHHIJGF-UHFFFAOYSA-N -1 0 157.169 0.117 10 0 ACAERM O=C([O-])c1csc(NO)n1 306557248 345432927 /nfs/dbraw/zinc/43/29/27/345432927.db2.gz NRIRSKRDLJIQRO-UHFFFAOYSA-N -1 0 160.154 0.642 10 0 ACAERM O=C([O-])/C=C/N1CC=CC1 306559166 345434914 /nfs/dbraw/zinc/43/49/14/345434914.db2.gz QHEIUVFGJXHISV-ZZXKWVIFSA-N -1 0 139.154 0.457 10 0 ACAERM O=C([O-])/C(F)=C/c1cncnc1 306561685 345437761 /nfs/dbraw/zinc/43/77/61/345437761.db2.gz NMGQOCCNQLRYTO-BHQIHCQQSA-N -1 0 168.127 0.872 10 0 ACAERM O=C([O-])[C@@]1(c2ccncn2)CCOC1 306562974 345438522 /nfs/dbraw/zinc/43/85/22/345438522.db2.gz OWSOWVCUBVIYFW-VIFPVBQESA-N -1 0 194.190 0.219 10 0 ACAERM O=C([O-])[C@]1(c2ccncn2)CCOC1 306562973 345438623 /nfs/dbraw/zinc/43/86/23/345438623.db2.gz OWSOWVCUBVIYFW-SECBINFHSA-N -1 0 194.190 0.219 10 0 ACAERM C[C@H]1CSC[C@H]1N/C=C/C(=O)[O-] 306563496 345439451 /nfs/dbraw/zinc/43/94/51/345439451.db2.gz DETVEAWTGNRWKB-AJFYLEMGSA-N -1 0 187.264 0.926 10 0 ACAERM C[C@@H]1CSC[C@@H]1N/C=C/C(=O)[O-] 306563497 345439511 /nfs/dbraw/zinc/43/95/11/345439511.db2.gz DETVEAWTGNRWKB-DIZYNNQWSA-N -1 0 187.264 0.926 10 0 ACAERM S=c1[n-]nnn1[C@H]1C[C@@H]2C[C@@H]2C1 306563824 345439547 /nfs/dbraw/zinc/43/95/47/345439547.db2.gz DJUANZZWSGNTGC-FPFOFBBKSA-N -1 0 182.252 0.933 10 0 ACAERM C[C@H]1CSC[C@@H]1N/C=C/C(=O)[O-] 306563498 345439579 /nfs/dbraw/zinc/43/95/79/345439579.db2.gz DETVEAWTGNRWKB-VHJVCUAWSA-N -1 0 187.264 0.926 10 0 ACAERM CNC(=O)c1cnc(C(=O)[O-])s1 306567614 345444007 /nfs/dbraw/zinc/44/40/07/345444007.db2.gz IDBUVAIQFNLCLW-UHFFFAOYSA-N -1 0 186.192 0.201 10 0 ACAERM O=C([O-])c1ccnn1Cc1cn[nH]c1 306568470 345445315 /nfs/dbraw/zinc/44/53/15/345445315.db2.gz UUBZBJCYBJSESB-UHFFFAOYSA-N -1 0 192.178 0.353 10 0 ACAERM COCc1ncoc1C(=O)[O-] 306568918 345446059 /nfs/dbraw/zinc/44/60/59/345446059.db2.gz VPAJLLVROHBQLE-UHFFFAOYSA-N -1 0 157.125 0.519 10 0 ACAERM Cc1cocc1C(=O)C(=O)[O-] 306572906 345450099 /nfs/dbraw/zinc/45/00/99/345450099.db2.gz HAXPTSKDUZNEEO-UHFFFAOYSA-N -1 0 154.121 0.855 10 0 ACAERM O=C([O-])/C=C/NCC1=CCOCC1 306573788 345450712 /nfs/dbraw/zinc/45/07/12/345450712.db2.gz IJBWAJIVIYFYTH-DAFODLJHSA-N -1 0 183.207 0.521 10 0 ACAERM CN(O)Cc1ncccc1C(=O)[O-] 306575648 345452920 /nfs/dbraw/zinc/45/29/20/345452920.db2.gz JTDZDYJKPAAATL-UHFFFAOYSA-N -1 0 182.179 0.601 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)N(C)O 306576357 345453330 /nfs/dbraw/zinc/45/33/30/345453330.db2.gz KLSZLEWNWAZPQW-CRCLSJGQSA-N -1 0 147.174 0.417 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)N(C)O 306576358 345453662 /nfs/dbraw/zinc/45/36/62/345453662.db2.gz KLSZLEWNWAZPQW-RFZPGFLSSA-N -1 0 147.174 0.417 10 0 ACAERM C[C@@H]([C@@H](C)C(=O)[O-])N(C)O 306576559 345453688 /nfs/dbraw/zinc/45/36/88/345453688.db2.gz KLSZLEWNWAZPQW-UHNVWZDZSA-N -1 0 147.174 0.417 10 0 ACAERM C[C@@]1(CN/C=C/C(=O)[O-])CCOC1 306578921 345456193 /nfs/dbraw/zinc/45/61/93/345456193.db2.gz MUOHRFMYTYJTHD-LXOKAJLYSA-N -1 0 185.223 0.601 10 0 ACAERM C[C@]1(CN/C=C/C(=O)[O-])CCOC1 306578919 345456524 /nfs/dbraw/zinc/45/65/24/345456524.db2.gz MUOHRFMYTYJTHD-HDMKULJXSA-N -1 0 185.223 0.601 10 0 ACAERM CN(O)CC(C)(C)C(=O)[O-] 306580056 345457154 /nfs/dbraw/zinc/45/71/54/345457154.db2.gz NMRWVVVRMHFHRJ-UHFFFAOYSA-N -1 0 147.174 0.418 10 0 ACAERM O=C([O-])C(=O)c1ccncc1F 306580638 345457632 /nfs/dbraw/zinc/45/76/32/345457632.db2.gz NXOPCDCXKWEYOD-UHFFFAOYSA-N -1 0 169.111 0.488 10 0 ACAERM C/C=C/CN1C[C@H](C(=O)[O-])NC1=O 306581118 345458284 /nfs/dbraw/zinc/45/82/84/345458284.db2.gz PKAGAVUILXAQMZ-YRFDSLTASA-N -1 0 184.195 0.041 10 0 ACAERM C/C=C/CN1C[C@@H](C(=O)[O-])NC1=O 306581117 345458296 /nfs/dbraw/zinc/45/82/96/345458296.db2.gz PKAGAVUILXAQMZ-SZKDQXIBSA-N -1 0 184.195 0.041 10 0 ACAERM COc1ncccc1C(=O)C(=O)[O-] 306582895 345459987 /nfs/dbraw/zinc/45/99/87/345459987.db2.gz QMNYRYOEZHELES-UHFFFAOYSA-N -1 0 181.147 0.358 10 0 ACAERM C[C@H](CN(C)O)C(=O)[O-] 306584127 345460803 /nfs/dbraw/zinc/46/08/03/345460803.db2.gz PYFFIHOLCMYKPN-SCSAIBSYSA-N -1 0 133.147 0.028 10 0 ACAERM Cc1noc([N-][C@@H](C)c2ncon2)n1 306583793 345460964 /nfs/dbraw/zinc/46/09/64/345460964.db2.gz PVTRLNCUSBJERI-BYPYZUCNSA-N -1 0 195.182 0.934 10 0 ACAERM C[C@@H](CN(C)O)C(=O)[O-] 306584126 345461167 /nfs/dbraw/zinc/46/11/67/345461167.db2.gz PYFFIHOLCMYKPN-BYPYZUCNSA-N -1 0 133.147 0.028 10 0 ACAERM Cc1ccc(CNC(=O)C(=O)[O-])nc1 306585735 345462487 /nfs/dbraw/zinc/46/24/87/345462487.db2.gz QYKJFAYTHYCUMV-UHFFFAOYSA-N -1 0 194.190 0.091 10 0 ACAERM O=C([O-])[C@@H]1CSC2(CSC2)N1 306585746 345462701 /nfs/dbraw/zinc/46/27/01/345462701.db2.gz QYXJBPCRVLXYIT-BYPYZUCNSA-N -1 0 191.277 0.219 10 0 ACAERM O=C([O-])C(=O)[C@@H]1CCOC2(CCC2)C1 306587611 345464583 /nfs/dbraw/zinc/46/45/83/345464583.db2.gz VDNLELCWZZMIKM-SSDOTTSWSA-N -1 0 198.218 0.989 10 0 ACAERM O=C([O-])C(=O)[C@H]1CCOC2(CCC2)C1 306587612 345464678 /nfs/dbraw/zinc/46/46/78/345464678.db2.gz VDNLELCWZZMIKM-ZETCQYMHSA-N -1 0 198.218 0.989 10 0 ACAERM CN(O)[C@@H](C(=O)[O-])C(C)(C)C 306588333 345465038 /nfs/dbraw/zinc/46/50/38/345465038.db2.gz SZFLJBWPKIYXSF-YFKPBYRVSA-N -1 0 161.201 0.807 10 0 ACAERM CN(O)[C@H](C(=O)[O-])C(C)(C)C 306588332 345465046 /nfs/dbraw/zinc/46/50/46/345465046.db2.gz SZFLJBWPKIYXSF-RXMQYKEDSA-N -1 0 161.201 0.807 10 0 ACAERM CN(O)Cc1ccc(C(=O)[O-])o1 306588049 345465136 /nfs/dbraw/zinc/46/51/36/345465136.db2.gz STPQBMIYNLOBCY-UHFFFAOYSA-N -1 0 171.152 0.799 10 0 ACAERM CN(O)Cc1ccoc1C(=O)[O-] 306587959 345465242 /nfs/dbraw/zinc/46/52/42/345465242.db2.gz SQYXSDUXOUEMAV-UHFFFAOYSA-N -1 0 171.152 0.799 10 0 ACAERM CN(O)Cc1occc1C(=O)[O-] 306589056 345466338 /nfs/dbraw/zinc/46/63/38/345466338.db2.gz UBAHLRUJRSFYDE-UHFFFAOYSA-N -1 0 171.152 0.799 10 0 ACAERM COc1ncc(-c2nc(=O)o[n-]2)s1 306589089 345466375 /nfs/dbraw/zinc/46/63/75/345466375.db2.gz UDGBKPONAFSPAO-UHFFFAOYSA-N -1 0 199.191 0.495 10 0 ACAERM C[C@H]1C[C@@H]1C(=O)Nn1cn[nH]c1=S 306589589 345466796 /nfs/dbraw/zinc/46/67/96/345466796.db2.gz OOCMKJMHTFUENI-WHFBIAKZSA-N -1 0 198.251 0.667 10 0 ACAERM C[C@H]1C[C@H]1C(=O)Nn1cn[nH]c1=S 306589586 345466997 /nfs/dbraw/zinc/46/69/97/345466997.db2.gz OOCMKJMHTFUENI-CRCLSJGQSA-N -1 0 198.251 0.667 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)Nn1cn[nH]c1=S 306589587 345467034 /nfs/dbraw/zinc/46/70/34/345467034.db2.gz OOCMKJMHTFUENI-RFZPGFLSSA-N -1 0 198.251 0.667 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)Nn1cn[nH]c1=S 306589588 345467245 /nfs/dbraw/zinc/46/72/45/345467245.db2.gz OOCMKJMHTFUENI-UHNVWZDZSA-N -1 0 198.251 0.667 10 0 ACAERM CO/C(=C\Br)C(=O)[O-] 306613270 345487124 /nfs/dbraw/zinc/48/71/24/345487124.db2.gz KMINBDIFKAMUCZ-IHWYPQMZSA-N -1 0 180.985 0.954 10 0 ACAERM O=C([O-])c1ccc(CN2CCCN2)o1 306591245 345468806 /nfs/dbraw/zinc/46/88/06/345468806.db2.gz YIIGULNVMJFAIF-UHFFFAOYSA-N -1 0 196.206 0.688 10 0 ACAERM COc1cncc(C(=O)C(=O)[O-])c1 306592644 345469747 /nfs/dbraw/zinc/46/97/47/345469747.db2.gz ZZASQQWYNBNIHA-UHFFFAOYSA-N -1 0 181.147 0.358 10 0 ACAERM CNc1ccc2nc(C(=O)[O-])nc-2[nH]1 306592299 345469934 /nfs/dbraw/zinc/46/99/34/345469934.db2.gz ZNSNLYSNMUBJOS-UHFFFAOYSA-N -1 0 192.178 0.698 10 0 ACAERM Nc1nccc(CC(=O)[O-])c1F 306594228 345471452 /nfs/dbraw/zinc/47/14/52/345471452.db2.gz FCYPLTQGINDGFE-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM C[C@H](Cc1cnns1)C(=O)[O-] 306596209 345472732 /nfs/dbraw/zinc/47/27/32/345472732.db2.gz MEDAYSSLWIENDN-SCSAIBSYSA-N -1 0 172.209 0.801 10 0 ACAERM C[C@@H](Cc1cnns1)C(=O)[O-] 306596205 345473076 /nfs/dbraw/zinc/47/30/76/345473076.db2.gz MEDAYSSLWIENDN-BYPYZUCNSA-N -1 0 172.209 0.801 10 0 ACAERM CCCC1(N2C(=O)[N-]C(=O)C2=O)CC1 306597168 345473222 /nfs/dbraw/zinc/47/32/22/345473222.db2.gz NUUOLQCLPFAEDQ-UHFFFAOYSA-N -1 0 196.206 0.398 10 0 ACAERM Nc1cnc(F)c(CC(=O)[O-])c1 306601692 345477570 /nfs/dbraw/zinc/47/75/70/345477570.db2.gz KFMKAZHZELDOTF-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM O=C([O-])c1cc(N2CC=CC2)ncn1 306602827 345478447 /nfs/dbraw/zinc/47/84/47/345478447.db2.gz WQKXPCHLWFACQF-UHFFFAOYSA-N -1 0 191.190 0.551 10 0 ACAERM Nc1ccc(F)c(CC(=O)[O-])n1 306602611 345478776 /nfs/dbraw/zinc/47/87/76/345478776.db2.gz LSPFZAYGSNVRIV-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM O=c1[n-]cnc(F)c1Cl 306605774 345480893 /nfs/dbraw/zinc/48/08/93/345480893.db2.gz QHQRRYLVZCRFIG-UHFFFAOYSA-N -1 0 148.524 0.975 10 0 ACAERM O=C([O-])C(=O)N1CCC2(CC2)C1 306606249 345481151 /nfs/dbraw/zinc/48/11/51/345481151.db2.gz GXTMRGGLPHRDHF-UHFFFAOYSA-N -1 0 169.180 0.084 10 0 ACAERM Nc1cc(CC(=O)[O-])ncc1F 306607681 345482360 /nfs/dbraw/zinc/48/23/60/345482360.db2.gz UPGKYZSFZSNKPN-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM CC(C)[C@@H](C)[C@@H]1OC(=O)[N-]C1=O 306608516 345482771 /nfs/dbraw/zinc/48/27/71/345482771.db2.gz WILOOSZPFWUXLJ-RITPCOANSA-N -1 0 171.196 0.914 10 0 ACAERM CC(C)[C@@H](C)[C@H]1OC(=O)[N-]C1=O 306608515 345482882 /nfs/dbraw/zinc/48/28/82/345482882.db2.gz WILOOSZPFWUXLJ-PHDIDXHHSA-N -1 0 171.196 0.914 10 0 ACAERM CC(C)[C@H](C)[C@H]1OC(=O)[N-]C1=O 306608514 345482955 /nfs/dbraw/zinc/48/29/55/345482955.db2.gz WILOOSZPFWUXLJ-NTSWFWBYSA-N -1 0 171.196 0.914 10 0 ACAERM CC(C)[C@H](C)[C@@H]1OC(=O)[N-]C1=O 306608517 345482991 /nfs/dbraw/zinc/48/29/91/345482991.db2.gz WILOOSZPFWUXLJ-WDSKDSINSA-N -1 0 171.196 0.914 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](c2cncnc2)O1 306611613 345485455 /nfs/dbraw/zinc/48/54/55/345485455.db2.gz GQTSEMIZSHIIMG-JGVFFNPUSA-N -1 0 194.190 0.781 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](c2cncnc2)O1 306611615 345485674 /nfs/dbraw/zinc/48/56/74/345485674.db2.gz GQTSEMIZSHIIMG-YUMQZZPRSA-N -1 0 194.190 0.781 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](c2cncnc2)O1 306611614 345485696 /nfs/dbraw/zinc/48/56/96/345485696.db2.gz GQTSEMIZSHIIMG-SFYZADRCSA-N -1 0 194.190 0.781 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](c2cncnc2)O1 306611611 345485739 /nfs/dbraw/zinc/48/57/39/345485739.db2.gz GQTSEMIZSHIIMG-HTQZYQBOSA-N -1 0 194.190 0.781 10 0 ACAERM CC1(C)CC[C@H]1[C@H](O)C(=O)[O-] 306612193 345486073 /nfs/dbraw/zinc/48/60/73/345486073.db2.gz IAWHDORZNRVXDB-WDSKDSINSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)CC[C@H]1[C@@H](O)C(=O)[O-] 306612190 345486111 /nfs/dbraw/zinc/48/61/11/345486111.db2.gz IAWHDORZNRVXDB-NTSWFWBYSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)CC[C@@H]1[C@H](O)C(=O)[O-] 306612192 345486188 /nfs/dbraw/zinc/48/61/88/345486188.db2.gz IAWHDORZNRVXDB-RITPCOANSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)CC[C@@H]1[C@@H](O)C(=O)[O-] 306612191 345486197 /nfs/dbraw/zinc/48/61/97/345486197.db2.gz IAWHDORZNRVXDB-PHDIDXHHSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(Cc2nc(N)nc(=O)[n-]2)CC1 306612290 345486628 /nfs/dbraw/zinc/48/66/28/345486628.db2.gz MQOPKITZEBDPGP-UHFFFAOYSA-N -1 0 180.211 0.502 10 0 ACAERM CO[C@H]1C[C@@H]([N-]C(=O)C(F)(F)F)C1 306612987 345486806 /nfs/dbraw/zinc/48/68/06/345486806.db2.gz JRJDHLXJWIPTSV-SYDPRGILSA-N -1 0 197.156 0.842 10 0 ACAERM O=C([O-])c1cc[nH]c1CNO 306613519 345486925 /nfs/dbraw/zinc/48/69/25/345486925.db2.gz KOTJXYKUCJZAGF-UHFFFAOYSA-N -1 0 156.141 0.192 10 0 ACAERM NC(C(=O)[O-])=C1CSC(=S)N1 306617660 345491417 /nfs/dbraw/zinc/49/14/17/345491417.db2.gz RBFFOFPYQDXNSY-VKHMYHEASA-N -1 0 190.249 0.516 10 0 ACAERM NC(C(=O)[O-])=C1CSC(=S)N1 306617653 345491426 /nfs/dbraw/zinc/49/14/26/345491426.db2.gz RBFFOFPYQDXNSY-GSVOUGTGSA-N -1 0 190.249 0.516 10 0 ACAERM C[C@@H]1CC[C@H]1n1nn[n-]c1=S 306619426 345492243 /nfs/dbraw/zinc/49/22/43/345492243.db2.gz VBRKMXHIZWELBW-RFZPGFLSSA-N -1 0 170.241 0.933 10 0 ACAERM C[C@H]1CC[C@H]1n1nn[n-]c1=S 306619425 345492392 /nfs/dbraw/zinc/49/23/92/345492392.db2.gz VBRKMXHIZWELBW-CRCLSJGQSA-N -1 0 170.241 0.933 10 0 ACAERM C[C@@H]1CC[C@@H]1n1nn[n-]c1=S 306619427 345492541 /nfs/dbraw/zinc/49/25/41/345492541.db2.gz VBRKMXHIZWELBW-UHNVWZDZSA-N -1 0 170.241 0.933 10 0 ACAERM C[C@H]1CC[C@@H]1n1nn[n-]c1=S 306619428 345492543 /nfs/dbraw/zinc/49/25/43/345492543.db2.gz VBRKMXHIZWELBW-WHFBIAKZSA-N -1 0 170.241 0.933 10 0 ACAERM Cc1nocc1Cn1nn[n-]c1=S 306625415 345497202 /nfs/dbraw/zinc/49/72/02/345497202.db2.gz YEULIEIOWMXTJL-UHFFFAOYSA-N -1 0 197.223 0.307 10 0 ACAERM N#C[N-]C(=S)NC1CC1 306626378 345498067 /nfs/dbraw/zinc/49/80/67/345498067.db2.gz HTKFFVJRSUPRQX-UHFFFAOYSA-N -1 0 141.199 0.094 10 0 ACAERM O=C([O-])c1nc(Cn2ccnc2)no1 306628132 345499040 /nfs/dbraw/zinc/49/90/40/345499040.db2.gz JIWQPYUSVCVFSY-UHFFFAOYSA-N -1 0 194.150 0.013 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])cnc1C 306628799 345499750 /nfs/dbraw/zinc/49/97/50/345499750.db2.gz KPCFMQBFZVMTEL-QMMMGPOBSA-N -1 0 181.191 0.816 10 0 ACAERM Cc1cc([C@@H](O)C(=O)[O-])cnc1C 306628798 345499770 /nfs/dbraw/zinc/49/97/70/345499770.db2.gz KPCFMQBFZVMTEL-MRVPVSSYSA-N -1 0 181.191 0.816 10 0 ACAERM O=C([O-])/C=C/NCCF 306630784 345501051 /nfs/dbraw/zinc/50/10/51/345501051.db2.gz MRCGCKUXTXGULM-HNQUOIGGSA-N -1 0 133.122 0.144 10 0 ACAERM Cc1c[nH]nc1-c1n[n-]c(=O)o1 306633115 345502035 /nfs/dbraw/zinc/50/20/35/345502035.db2.gz QGZKNDZVHLWTKU-UHFFFAOYSA-N -1 0 166.140 0.061 10 0 ACAERM NOCc1nc(C(=O)[O-])cs1 306634558 345503206 /nfs/dbraw/zinc/50/32/06/345503206.db2.gz WCXPVGUFRMAGMS-UHFFFAOYSA-N -1 0 174.181 0.232 10 0 ACAERM Cn1c(N)nc2c(C(=O)[O-])ccnc21 306635939 345504194 /nfs/dbraw/zinc/50/41/94/345504194.db2.gz AOTCOULLMYONNH-UHFFFAOYSA-N -1 0 192.178 0.249 10 0 ACAERM C/C(=C\CN1CC(C)(O)C1)C(=O)[O-] 306637983 345506003 /nfs/dbraw/zinc/50/60/03/345506003.db2.gz BYQISRKYZOYPFX-XVNBXDOJSA-N -1 0 185.223 0.084 10 0 ACAERM CC1(C)OCC[C@]1(O)C(=O)[O-] 306638440 345506360 /nfs/dbraw/zinc/50/63/60/345506360.db2.gz CATKXOPRVWNVMN-ZETCQYMHSA-N -1 0 160.169 0.001 10 0 ACAERM Nc1cc(CC(=O)[O-])c(Cl)cn1 306638615 345506545 /nfs/dbraw/zinc/50/65/45/345506545.db2.gz GKQJVTWQLAHFPR-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])[C@H]1CCCOC1 306638544 345506653 /nfs/dbraw/zinc/50/66/53/345506653.db2.gz NFZPOTNQFUWYME-HXQNXIEXSA-N -1 0 199.250 0.989 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])[C@@H]1CCCOC1 306638545 345506836 /nfs/dbraw/zinc/50/68/36/345506836.db2.gz NFZPOTNQFUWYME-HYNBTVFTSA-N -1 0 199.250 0.989 10 0 ACAERM COCC(C)(C)c1nc(=O)o[n-]1 306640828 345509459 /nfs/dbraw/zinc/50/94/59/345509459.db2.gz PWIRVKWESRKCLU-UHFFFAOYSA-N -1 0 172.184 0.287 10 0 ACAERM CC(C)(C)[C@@H](C(=O)[O-])S(C)(=O)=O 306643180 345511432 /nfs/dbraw/zinc/51/14/32/345511432.db2.gz WCHOOGZQVWEFAL-RXMQYKEDSA-N -1 0 194.252 0.530 10 0 ACAERM CC(C)(C)[C@H](C(=O)[O-])S(C)(=O)=O 306643181 345511434 /nfs/dbraw/zinc/51/14/34/345511434.db2.gz WCHOOGZQVWEFAL-YFKPBYRVSA-N -1 0 194.252 0.530 10 0 ACAERM O=C([O-])CSC[C@@H](O)CF 306643839 345512803 /nfs/dbraw/zinc/51/28/03/345512803.db2.gz XWGSCZGFIPWAIZ-BYPYZUCNSA-N -1 0 168.189 0.135 10 0 ACAERM O=C([O-])CSC[C@H](O)CF 306643840 345513005 /nfs/dbraw/zinc/51/30/05/345513005.db2.gz XWGSCZGFIPWAIZ-SCSAIBSYSA-N -1 0 168.189 0.135 10 0 ACAERM C[C@@H](CO)[N-]C(=O)C(F)(F)Cl 306645129 345514271 /nfs/dbraw/zinc/51/42/71/345514271.db2.gz BFFXZZPXEQYZHG-VKHMYHEASA-N -1 0 187.573 0.315 10 0 ACAERM C[C@H](CO)[N-]C(=O)C(F)(F)Cl 306645123 345514290 /nfs/dbraw/zinc/51/42/90/345514290.db2.gz BFFXZZPXEQYZHG-GSVOUGTGSA-N -1 0 187.573 0.315 10 0 ACAERM Cc1cnc(C2(C(=O)[O-])CC2)nc1 306651130 345518453 /nfs/dbraw/zinc/51/84/53/345518453.db2.gz FPQDSJQAIUTTGG-UHFFFAOYSA-N -1 0 178.191 0.901 10 0 ACAERM C[C@H]1CC[C@H](C(=O)[O-])CN1C=O 306655718 345520913 /nfs/dbraw/zinc/52/09/13/345520913.db2.gz KWAFAISNOQINPU-BQBZGAKWSA-N -1 0 171.196 0.328 10 0 ACAERM O=c1cc([O-])nc(-c2cncnc2)[nH]1 306655499 345521076 /nfs/dbraw/zinc/52/10/76/345521076.db2.gz INFZAJVUYVFFHQ-UHFFFAOYSA-N -1 0 190.162 0.345 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])CN1C=O 306655720 345521213 /nfs/dbraw/zinc/52/12/13/345521213.db2.gz KWAFAISNOQINPU-RNFRBKRXSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1CC[C@@H](C(=O)[O-])CN1C=O 306655719 345521398 /nfs/dbraw/zinc/52/13/98/345521398.db2.gz KWAFAISNOQINPU-NKWVEPMBSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1CC[C@H](C(=O)[O-])CN1C=O 306655721 345521354 /nfs/dbraw/zinc/52/13/54/345521354.db2.gz KWAFAISNOQINPU-RQJHMYQMSA-N -1 0 171.196 0.328 10 0 ACAERM O=C([N-][C@@H]1[C@H]2COC[C@H]21)C(F)(F)F 306659954 345525219 /nfs/dbraw/zinc/52/52/19/345525219.db2.gz MDGZKYCHKCMLMQ-SCDXWVJYSA-N -1 0 195.140 0.310 10 0 ACAERM C[S@@](=O)N1CCC(C(=O)[O-])CC1 306663439 345527206 /nfs/dbraw/zinc/52/72/06/345527206.db2.gz VNUQPJXEEAPKEJ-GFCCVEGCSA-N -1 0 191.252 0.077 10 0 ACAERM C[S@](=O)N1CCC(C(=O)[O-])CC1 306663440 345527252 /nfs/dbraw/zinc/52/72/52/345527252.db2.gz VNUQPJXEEAPKEJ-LBPRGKRZSA-N -1 0 191.252 0.077 10 0 ACAERM CC1(C)C[C@@](O)([C@@H](F)C(=O)[O-])CO1 306663714 345527892 /nfs/dbraw/zinc/52/78/92/345527892.db2.gz WDENOTAYLIUGQJ-XNCJUZBTSA-N -1 0 192.186 0.339 10 0 ACAERM CC1(C)C[C@](O)([C@H](F)C(=O)[O-])CO1 306663713 345527926 /nfs/dbraw/zinc/52/79/26/345527926.db2.gz WDENOTAYLIUGQJ-SVGQVSJJSA-N -1 0 192.186 0.339 10 0 ACAERM CC1(C)C[C@@](O)([C@H](F)C(=O)[O-])CO1 306663715 345527978 /nfs/dbraw/zinc/52/79/78/345527978.db2.gz WDENOTAYLIUGQJ-XRGYYRRGSA-N -1 0 192.186 0.339 10 0 ACAERM C/C(=C/C(=O)[O-])c1nccn1C 306665616 345528947 /nfs/dbraw/zinc/52/89/47/345528947.db2.gz UHFDUUPRMHRZDM-WAYWQWQTSA-N -1 0 166.180 0.908 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1c1nc[nH]n1 306666118 345529471 /nfs/dbraw/zinc/52/94/71/345529471.db2.gz YZCXHKIPZZHCGC-CRCLSJGQSA-N -1 0 167.168 0.383 10 0 ACAERM C[C@@H](CC(=O)[O-])N1CCCN1 306666156 345529503 /nfs/dbraw/zinc/52/95/03/345529503.db2.gz ZBQGUWZHOZCLAI-LURJTMIESA-N -1 0 158.201 0.060 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1c1nc[nH]n1 306666120 345529593 /nfs/dbraw/zinc/52/95/93/345529593.db2.gz YZCXHKIPZZHCGC-UHNVWZDZSA-N -1 0 167.168 0.383 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1c1nc[nH]n1 306666121 345529621 /nfs/dbraw/zinc/52/96/21/345529621.db2.gz YZCXHKIPZZHCGC-WHFBIAKZSA-N -1 0 167.168 0.383 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1c1nc[nH]n1 306666119 345529658 /nfs/dbraw/zinc/52/96/58/345529658.db2.gz YZCXHKIPZZHCGC-RFZPGFLSSA-N -1 0 167.168 0.383 10 0 ACAERM C[C@H](CC(=O)[O-])N1CCCN1 306666157 345529683 /nfs/dbraw/zinc/52/96/83/345529683.db2.gz ZBQGUWZHOZCLAI-ZCFIWIBFSA-N -1 0 158.201 0.060 10 0 ACAERM C[C@@H]1C[C@H](O)C[N@@H+](/C=C/C(=O)[O-])C1 306667348 345530029 /nfs/dbraw/zinc/53/00/29/345530029.db2.gz GORNELWQJJLZNK-TZIBCRCASA-N -1 0 185.223 0.287 10 0 ACAERM CSc1nc2n[nH]c(=O)c-2c(O)[n-]1 306669512 345531822 /nfs/dbraw/zinc/53/18/22/345531822.db2.gz LEYOMDVDTRJIEU-UHFFFAOYSA-N -1 0 198.207 0.074 10 0 ACAERM COc1cncc(F)c1CC(=O)[O-] 306670792 345532275 /nfs/dbraw/zinc/53/22/75/345532275.db2.gz DTYONHDRKFLIKN-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM NC(=O)c1nccc(Cl)c1[O-] 306675128 345537202 /nfs/dbraw/zinc/53/72/02/345537202.db2.gz RXJJUIZZQIBOBR-UHFFFAOYSA-N -1 0 172.571 0.540 10 0 ACAERM CC1(C)CC[C@]1(O)C(=O)[O-] 306684727 345545670 /nfs/dbraw/zinc/54/56/70/345545670.db2.gz IONUKNRKBKEPBZ-ZETCQYMHSA-N -1 0 144.170 0.622 10 0 ACAERM CC1(C)CC[C@@]1(O)C(=O)[O-] 306684726 345545769 /nfs/dbraw/zinc/54/57/69/345545769.db2.gz IONUKNRKBKEPBZ-SSDOTTSWSA-N -1 0 144.170 0.622 10 0 ACAERM [NH3+][C@H](c1ccsc1)P(=O)([O-])[O-] 306687002 345547521 /nfs/dbraw/zinc/54/75/21/345547521.db2.gz GXTRGDTZMABKNP-YFKPBYRVSA-N -1 0 193.164 0.883 10 0 ACAERM [NH3+][C@@H](c1ccsc1)P(=O)([O-])[O-] 306687001 345547638 /nfs/dbraw/zinc/54/76/38/345547638.db2.gz GXTRGDTZMABKNP-RXMQYKEDSA-N -1 0 193.164 0.883 10 0 ACAERM NC(=O)Nc1ccncc1C(=O)[O-] 306697772 345553577 /nfs/dbraw/zinc/55/35/77/345553577.db2.gz AIGOPMPUXHBQES-UHFFFAOYSA-N -1 0 181.151 0.270 10 0 ACAERM S=c1nc(CN2CCC2)[n-]o1 306698472 345554374 /nfs/dbraw/zinc/55/43/74/345554374.db2.gz CTHBRAZNFPMWPC-UHFFFAOYSA-N -1 0 171.225 0.564 10 0 ACAERM C=Cc1nnn(C)c1C(=O)[O-] 306702751 345557075 /nfs/dbraw/zinc/55/70/75/345557075.db2.gz AVWTYISGHZADRP-UHFFFAOYSA-N -1 0 153.141 0.156 10 0 ACAERM CONC(=O)/C=C/c1cnccn1 306707054 345560774 /nfs/dbraw/zinc/56/07/74/345560774.db2.gz MGBXNBQUXCCFCP-NSCUHMNNSA-N -1 0 179.179 0.167 10 0 ACAERM CC(C)S[C@@H](CO)C(=O)[O-] 306709295 345562323 /nfs/dbraw/zinc/56/23/23/345562323.db2.gz OXRXZZIKBNMORP-YFKPBYRVSA-N -1 0 164.226 0.574 10 0 ACAERM CC(C)S[C@H](CO)C(=O)[O-] 306709293 345562493 /nfs/dbraw/zinc/56/24/93/345562493.db2.gz OXRXZZIKBNMORP-RXMQYKEDSA-N -1 0 164.226 0.574 10 0 ACAERM Nc1cncc(Cl)c1CC(=O)[O-] 306709514 345562780 /nfs/dbraw/zinc/56/27/80/345562780.db2.gz UUKPTUZASKKPQD-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Nc1ccc(CC(=O)[O-])c(Cl)n1 306710738 345563992 /nfs/dbraw/zinc/56/39/92/345563992.db2.gz WQHTWCSVRVQLIQ-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM O=C([O-])C(=O)N[C@H]1CCC[C@H]2C[C@H]21 306713145 345565905 /nfs/dbraw/zinc/56/59/05/345565905.db2.gz XFLFXCLUFIPLIH-XVMARJQXSA-N -1 0 183.207 0.376 10 0 ACAERM S=c1nc(CN2CCCC2)[n-]o1 306715420 345568102 /nfs/dbraw/zinc/56/81/02/345568102.db2.gz YUKZMFFKNSCFOO-UHFFFAOYSA-N -1 0 185.252 0.954 10 0 ACAERM O=c1[nH]nc(C[NH+]2CCCC2)s1 306715964 345568305 /nfs/dbraw/zinc/56/83/05/345568305.db2.gz SUFVTONMHFKYGP-UHFFFAOYSA-N -1 0 185.252 0.427 10 0 ACAERM Cn1cc(-c2c[nH]cc2C(=O)[O-])nn1 306723273 345573888 /nfs/dbraw/zinc/57/38/88/345573888.db2.gz GSKMYDIFRWGYLE-UHFFFAOYSA-N -1 0 192.178 0.508 10 0 ACAERM Cn1[n-]cc(Cl)c1=O 306723574 345573901 /nfs/dbraw/zinc/57/39/01/345573901.db2.gz HHSYIQKBQUIEDV-UHFFFAOYSA-N -1 0 132.550 0.779 10 0 ACAERM Cc1ccc(-c2n[n-]c(=O)o2)nn1 306724035 345574774 /nfs/dbraw/zinc/57/47/74/345574774.db2.gz UECURDZOLLHNCY-UHFFFAOYSA-N -1 0 178.151 0.128 10 0 ACAERM O=C(NC1(C(=O)[O-])CC1)N1CC=CC1 306724974 345575514 /nfs/dbraw/zinc/57/55/14/345575514.db2.gz JROGLALBBFQIAO-UHFFFAOYSA-N -1 0 196.206 0.185 10 0 ACAERM Cc1cnc([C@H]2OC(=O)[N-]C2=O)s1 306728063 345578115 /nfs/dbraw/zinc/57/81/15/345578115.db2.gz JSUWTQVYHIZTNE-BYPYZUCNSA-N -1 0 198.203 0.759 10 0 ACAERM C[C@H](CO)[C@@]1(C(=O)[O-])CCO[C@H]1C 306732386 345580578 /nfs/dbraw/zinc/58/05/78/345580578.db2.gz RXPNHQKCTZYMGJ-FJXKBIBVSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@H](CO)[C@]1(C(=O)[O-])CCO[C@@H]1C 306732388 345580619 /nfs/dbraw/zinc/58/06/19/345580619.db2.gz RXPNHQKCTZYMGJ-ZXFLCMHBSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@H](CO)[C@]1(C(=O)[O-])CCO[C@H]1C 306732384 345580801 /nfs/dbraw/zinc/58/08/01/345580801.db2.gz RXPNHQKCTZYMGJ-BKPPORCPSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@H](CO)[C@@]1(C(=O)[O-])CCO[C@@H]1C 306732382 345580939 /nfs/dbraw/zinc/58/09/39/345580939.db2.gz RXPNHQKCTZYMGJ-BHNWBGBOSA-N -1 0 188.223 0.495 10 0 ACAERM O=C([O-])[C@]1(CO)CCC=CO1 306735163 345582517 /nfs/dbraw/zinc/58/25/17/345582517.db2.gz VUFHDZJKVVYKFN-SSDOTTSWSA-N -1 0 158.153 0.126 10 0 ACAERM O=C([O-])c1ccnnc1N1CC=CC1 306736869 345583713 /nfs/dbraw/zinc/58/37/13/345583713.db2.gz YAVSNGANYRILPU-UHFFFAOYSA-N -1 0 191.190 0.551 10 0 ACAERM CC1(C)C[C@@H]([C@H](O)C(=O)[O-])CO1 306831755 345645178 /nfs/dbraw/zinc/64/51/78/345645178.db2.gz LBWZWDGZMNMBES-RITPCOANSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H](Cc1cnsn1)C(=O)[O-] 306743344 345587403 /nfs/dbraw/zinc/58/74/03/345587403.db2.gz XAXLDKVOSCIYTI-BYPYZUCNSA-N -1 0 172.209 0.801 10 0 ACAERM C[C@H](Cc1cnsn1)C(=O)[O-] 306743346 345587590 /nfs/dbraw/zinc/58/75/90/345587590.db2.gz XAXLDKVOSCIYTI-SCSAIBSYSA-N -1 0 172.209 0.801 10 0 ACAERM Cc1csc(N[C@@H]2CO[N-]C2=O)n1 306744695 345588236 /nfs/dbraw/zinc/58/82/36/345588236.db2.gz YNWQSHFGHYIDCC-RXMQYKEDSA-N -1 0 199.235 0.293 10 0 ACAERM Cc1csc(N[C@H]2CO[N-]C2=O)n1 306744696 345588359 /nfs/dbraw/zinc/58/83/59/345588359.db2.gz YNWQSHFGHYIDCC-YFKPBYRVSA-N -1 0 199.235 0.293 10 0 ACAERM N#CNC(=O)c1cscc1C(=O)[O-] 306747337 345589264 /nfs/dbraw/zinc/58/92/64/345589264.db2.gz GBTSLKSGQSFGMX-UHFFFAOYSA-N -1 0 196.187 0.657 10 0 ACAERM C/C(=C/C(=O)[O-])c1ccncn1 306748056 345589595 /nfs/dbraw/zinc/58/95/95/345589595.db2.gz KYFIPIJNSLDBDB-XQRVVYSFSA-N -1 0 164.164 0.965 10 0 ACAERM Cc1ccc([C@@H]([NH3+])P(=O)([O-])[O-])o1 306758142 345594457 /nfs/dbraw/zinc/59/44/57/345594457.db2.gz UKOPCZMSHVUKFX-LURJTMIESA-N -1 0 191.123 0.723 10 0 ACAERM Cc1ccc([C@H]([NH3+])P(=O)([O-])[O-])o1 306758144 345594540 /nfs/dbraw/zinc/59/45/40/345594540.db2.gz UKOPCZMSHVUKFX-ZCFIWIBFSA-N -1 0 191.123 0.723 10 0 ACAERM C[C@]1(c2ccncn2)C[C@H]1C(=O)[O-] 306758588 345595177 /nfs/dbraw/zinc/59/51/77/345595177.db2.gz UJPGAOGGBOWYDI-RCOVLWMOSA-N -1 0 178.191 0.839 10 0 ACAERM C[C@]1(c2ccncn2)C[C@@H]1C(=O)[O-] 306758587 345595297 /nfs/dbraw/zinc/59/52/97/345595297.db2.gz UJPGAOGGBOWYDI-MUWHJKNJSA-N -1 0 178.191 0.839 10 0 ACAERM C[C@@]1(c2ccncn2)C[C@H]1C(=O)[O-] 306758586 345595309 /nfs/dbraw/zinc/59/53/09/345595309.db2.gz UJPGAOGGBOWYDI-IMTBSYHQSA-N -1 0 178.191 0.839 10 0 ACAERM C[C@@]1(c2ccncn2)C[C@@H]1C(=O)[O-] 306758584 345595447 /nfs/dbraw/zinc/59/54/47/345595447.db2.gz UJPGAOGGBOWYDI-HZGVNTEJSA-N -1 0 178.191 0.839 10 0 ACAERM CC(C)c1ncn([C@@H](F)C(=O)[O-])n1 306762447 345597993 /nfs/dbraw/zinc/59/79/93/345597993.db2.gz XXRJMJUJUNGHDK-RXMQYKEDSA-N -1 0 187.174 0.954 10 0 ACAERM CC(C)c1ncn([C@H](F)C(=O)[O-])n1 306762449 345598119 /nfs/dbraw/zinc/59/81/19/345598119.db2.gz XXRJMJUJUNGHDK-YFKPBYRVSA-N -1 0 187.174 0.954 10 0 ACAERM CC1(C)CC(NC(=O)C(=O)[O-])C1 306762684 345598548 /nfs/dbraw/zinc/59/85/48/345598548.db2.gz DWTVYIWNSXBCMG-UHFFFAOYSA-N -1 0 171.196 0.376 10 0 ACAERM Cc1n[nH]cc1[S@](=O)[O-] 306763369 345599500 /nfs/dbraw/zinc/59/95/00/345599500.db2.gz GBRXKKBMDLZQKZ-UHFFFAOYSA-N -1 0 146.171 0.299 10 0 ACAERM Nc1cc(Cl)ncc1CC(=O)[O-] 306770814 345603870 /nfs/dbraw/zinc/60/38/70/345603870.db2.gz BCVOZRHEATZKOJ-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Cn1[n-]c(Cn2cccc2)cc1=O 306775684 345606829 /nfs/dbraw/zinc/60/68/29/345606829.db2.gz XEWHCLGCFIAGKW-UHFFFAOYSA-N -1 0 177.207 0.563 10 0 ACAERM C[C@H]1CC[C@@H]1N1CC(=O)NC1=O 306776251 345607286 /nfs/dbraw/zinc/60/72/86/345607286.db2.gz YIUVGRPTVGMMGV-WDSKDSINSA-N -1 0 168.196 0.337 10 0 ACAERM C[C@@H]1CC[C@@H]1N1CC(=O)NC1=O 306776250 345607319 /nfs/dbraw/zinc/60/73/19/345607319.db2.gz YIUVGRPTVGMMGV-RITPCOANSA-N -1 0 168.196 0.337 10 0 ACAERM C[C@@H]1CC[C@H]1N1CC(=O)NC1=O 306776249 345607367 /nfs/dbraw/zinc/60/73/67/345607367.db2.gz YIUVGRPTVGMMGV-PHDIDXHHSA-N -1 0 168.196 0.337 10 0 ACAERM C[C@H]1CC[C@H]1N1CC(=O)NC1=O 306776248 345607412 /nfs/dbraw/zinc/60/74/12/345607412.db2.gz YIUVGRPTVGMMGV-NTSWFWBYSA-N -1 0 168.196 0.337 10 0 ACAERM N#C[N-]C(=S)NC1CCCC1 306784689 345612496 /nfs/dbraw/zinc/61/24/96/345612496.db2.gz IGESKBHLGAESCE-UHFFFAOYSA-N -1 0 169.253 0.874 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCN1[S@](C)=O 306785540 345613076 /nfs/dbraw/zinc/61/30/76/345613076.db2.gz UBICOLKJFUJNLF-JPOPXJHUSA-N -1 0 191.252 0.075 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCN1[S@@](C)=O 306785552 345613091 /nfs/dbraw/zinc/61/30/91/345613091.db2.gz UBICOLKJFUJNLF-ZWBHMBAVSA-N -1 0 191.252 0.075 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CCN1[S@](C)=O 306785546 345613289 /nfs/dbraw/zinc/61/32/89/345613289.db2.gz UBICOLKJFUJNLF-YZGOCOMISA-N -1 0 191.252 0.075 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CN(C=O)C1 306786161 345613527 /nfs/dbraw/zinc/61/35/27/345613527.db2.gz UPZKXNHOEOAKQR-BQBZGAKWSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CN(C=O)C1 306786162 345613697 /nfs/dbraw/zinc/61/36/97/345613697.db2.gz UPZKXNHOEOAKQR-NKWVEPMBSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CN(C=O)C1 306786163 345613768 /nfs/dbraw/zinc/61/37/68/345613768.db2.gz UPZKXNHOEOAKQR-RNFRBKRXSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CN(C=O)C1 306786164 345613796 /nfs/dbraw/zinc/61/37/96/345613796.db2.gz UPZKXNHOEOAKQR-RQJHMYQMSA-N -1 0 171.196 0.185 10 0 ACAERM Cn1[n-]c(-c2ccncn2)cc1=O 306792694 345619410 /nfs/dbraw/zinc/61/94/10/345619410.db2.gz BETREDZBNCKREB-UHFFFAOYSA-N -1 0 176.179 0.583 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CCCN1C=O 306800346 345623125 /nfs/dbraw/zinc/62/31/25/345623125.db2.gz OMBSWAGVSLCONX-RNFRBKRXSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])CCCN1C=O 306800344 345623246 /nfs/dbraw/zinc/62/32/46/345623246.db2.gz OMBSWAGVSLCONX-BQBZGAKWSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])CCCN1C=O 306800345 345623256 /nfs/dbraw/zinc/62/32/56/345623256.db2.gz OMBSWAGVSLCONX-NKWVEPMBSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCCN1C=O 306800347 345623313 /nfs/dbraw/zinc/62/33/13/345623313.db2.gz OMBSWAGVSLCONX-RQJHMYQMSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1C[C@H]([C@H](O)C(=O)[O-])[C@@H](C)O1 306803085 345624935 /nfs/dbraw/zinc/62/49/35/345624935.db2.gz VHANEYLVDWCKSK-JWXFUTCRSA-N -1 0 174.196 0.245 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H]1[C@@H](O)C(=O)[O-] 306803084 345624963 /nfs/dbraw/zinc/62/49/63/345624963.db2.gz VHANEYLVDWCKSK-JRTVQGFMSA-N -1 0 174.196 0.245 10 0 ACAERM C[C@@H]1C[C@H]([C@@H](O)C(=O)[O-])[C@@H](C)O1 306803086 345625174 /nfs/dbraw/zinc/62/51/74/345625174.db2.gz VHANEYLVDWCKSK-MVIOUDGNSA-N -1 0 174.196 0.245 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H]1[C@H](O)C(=O)[O-] 306803083 345625184 /nfs/dbraw/zinc/62/51/84/345625184.db2.gz VHANEYLVDWCKSK-BWBBJGPYSA-N -1 0 174.196 0.245 10 0 ACAERM Cn1nncc1-c1cc(C(=O)[O-])co1 306807552 345627333 /nfs/dbraw/zinc/62/73/33/345627333.db2.gz MQIXXQLXSMGPBD-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM CN(C=O)c1nc(C(=O)[O-])cs1 306809297 345628623 /nfs/dbraw/zinc/62/86/23/345628623.db2.gz RNABKHHCJWCFJB-UHFFFAOYSA-N -1 0 186.192 0.434 10 0 ACAERM C[C@@H]1CCN([S@@](C)=O)[C@H]1C(=O)[O-] 306810170 345629509 /nfs/dbraw/zinc/62/95/09/345629509.db2.gz SZCMSENJCAIPOC-IJESPZCISA-N -1 0 191.252 0.075 10 0 ACAERM C[C@@H]1CCN([S@@](C)=O)[C@@H]1C(=O)[O-] 306810173 345629763 /nfs/dbraw/zinc/62/97/63/345629763.db2.gz SZCMSENJCAIPOC-ZWBHMBAVSA-N -1 0 191.252 0.075 10 0 ACAERM C[C@@H]1CCN([S@](C)=O)[C@H]1C(=O)[O-] 306810172 345629811 /nfs/dbraw/zinc/62/98/11/345629811.db2.gz SZCMSENJCAIPOC-YZGOCOMISA-N -1 0 191.252 0.075 10 0 ACAERM C[C@@H]1CCN([S@](C)=O)[C@@H]1C(=O)[O-] 306810171 345629906 /nfs/dbraw/zinc/62/99/06/345629906.db2.gz SZCMSENJCAIPOC-JPOPXJHUSA-N -1 0 191.252 0.075 10 0 ACAERM CC[S@](=O)N1CCC[C@@H]1C(=O)[O-] 306812167 345630900 /nfs/dbraw/zinc/63/09/00/345630900.db2.gz YLLCQXPJJBNOLB-INWYIAFRSA-N -1 0 191.252 0.219 10 0 ACAERM NC(=O)Nc1nc(C(=O)[O-])cs1 306812693 345631259 /nfs/dbraw/zinc/63/12/59/345631259.db2.gz ZXMFGOZNGBPGPR-UHFFFAOYSA-N -1 0 187.180 0.332 10 0 ACAERM C[C@]1(c2nc(N)nc(=O)[n-]2)C[C@H]1F 306814746 345632383 /nfs/dbraw/zinc/63/23/83/345632383.db2.gz AZYPGKKPCSNAHE-NFNCENRGSA-N -1 0 184.174 0.159 10 0 ACAERM C[C@]1(c2nc(N)nc(=O)[n-]2)C[C@@H]1F 306814750 345632439 /nfs/dbraw/zinc/63/24/39/345632439.db2.gz AZYPGKKPCSNAHE-NOWQDGDBSA-N -1 0 184.174 0.159 10 0 ACAERM C[C@@]1(c2nc(N)nc(=O)[n-]2)C[C@@H]1F 306814744 345632472 /nfs/dbraw/zinc/63/24/72/345632472.db2.gz AZYPGKKPCSNAHE-CLTAVNFZSA-N -1 0 184.174 0.159 10 0 ACAERM O=C([O-])c1cc(-c2ccncn2)[nH]n1 306818089 345634028 /nfs/dbraw/zinc/63/40/28/345634028.db2.gz DWCYIGFMVVJWED-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM COc1cnc([C@H]([NH3+])C2CC2)[nH]c1=O 306819911 345634879 /nfs/dbraw/zinc/63/48/79/345634879.db2.gz LYYKPOUIPBEFSI-SSDOTTSWSA-N -1 0 195.222 0.601 10 0 ACAERM COc1cnc([C@@H]([NH3+])C2CC2)[nH]c1=O 306819913 345634970 /nfs/dbraw/zinc/63/49/70/345634970.db2.gz LYYKPOUIPBEFSI-ZETCQYMHSA-N -1 0 195.222 0.601 10 0 ACAERM CC[C@@](C)([N-]c1nc(C)no1)C(N)=O 306822690 345637543 /nfs/dbraw/zinc/63/75/43/345637543.db2.gz OABAMUDLRPWWCR-MRVPVSSYSA-N -1 0 198.226 0.444 10 0 ACAERM CC[C@](C)([N-]c1nc(C)no1)C(N)=O 306822700 345637671 /nfs/dbraw/zinc/63/76/71/345637671.db2.gz OABAMUDLRPWWCR-QMMMGPOBSA-N -1 0 198.226 0.444 10 0 ACAERM Cc1cn([C@H]2CO[N-]C2=O)c(=S)[nH]1 306826370 345640785 /nfs/dbraw/zinc/64/07/85/345640785.db2.gz FUWIQRSHUQFBMO-YFKPBYRVSA-N -1 0 199.235 0.083 10 0 ACAERM Cc1cn([C@@H]2CO[N-]C2=O)c(=S)[nH]1 306826369 345640885 /nfs/dbraw/zinc/64/08/85/345640885.db2.gz FUWIQRSHUQFBMO-RXMQYKEDSA-N -1 0 199.235 0.083 10 0 ACAERM CC(=O)N/C(=C/c1ccc[nH]1)C(=O)[O-] 306826475 345641328 /nfs/dbraw/zinc/64/13/28/345641328.db2.gz ZILUSIHHTLTGSB-VMPITWQZSA-N -1 0 194.190 0.576 10 0 ACAERM C[C@@H]1CC[C@@H]1NC(=O)/C=C\C(=O)[O-] 306828055 345642482 /nfs/dbraw/zinc/64/24/82/345642482.db2.gz IBTUBNQDTHUGOA-OMGMQQTBSA-N -1 0 183.207 0.542 10 0 ACAERM C[C@@H]1CC[C@H]1NC(=O)/C=C\C(=O)[O-] 306828058 345642549 /nfs/dbraw/zinc/64/25/49/345642549.db2.gz IBTUBNQDTHUGOA-ZOKMNZMGSA-N -1 0 183.207 0.542 10 0 ACAERM Nc1cnc(Cl)c(CC(=O)[O-])c1 306829673 345643217 /nfs/dbraw/zinc/64/32/17/345643217.db2.gz HYVCYLRNFCATPL-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Cc1ncc(N[C@H](C)C(=O)[O-])cn1 306829589 345643376 /nfs/dbraw/zinc/64/33/76/345643376.db2.gz JZZXXGHNQDZYMO-RXMQYKEDSA-N -1 0 181.195 0.670 10 0 ACAERM Cc1ncc(N[C@@H](C)C(=O)[O-])cn1 306829590 345643478 /nfs/dbraw/zinc/64/34/78/345643478.db2.gz JZZXXGHNQDZYMO-YFKPBYRVSA-N -1 0 181.195 0.670 10 0 ACAERM C/C=C/Cn1c(=O)cc([O-])[nH]c1=O 306831473 345644602 /nfs/dbraw/zinc/64/46/02/345644602.db2.gz MNZGFCUDRFZGHT-NSCUHMNNSA-N -1 0 182.179 0.231 10 0 ACAERM CC1(C)C[C@@H]([C@@H](O)C(=O)[O-])CO1 306831754 345645204 /nfs/dbraw/zinc/64/52/04/345645204.db2.gz LBWZWDGZMNMBES-PHDIDXHHSA-N -1 0 174.196 0.247 10 0 ACAERM O=C(c1ccncc1[O-])N1CC=CC1 306832179 345645221 /nfs/dbraw/zinc/64/52/21/345645221.db2.gz LREJDFDLUDMJBY-UHFFFAOYSA-N -1 0 190.202 0.799 10 0 ACAERM CC1(C)C[C@H]([C@H](O)C(=O)[O-])CO1 306831756 345645238 /nfs/dbraw/zinc/64/52/38/345645238.db2.gz LBWZWDGZMNMBES-WDSKDSINSA-N -1 0 174.196 0.247 10 0 ACAERM CC1(C)C[C@H]([C@@H](O)C(=O)[O-])CO1 306831753 345645254 /nfs/dbraw/zinc/64/52/54/345645254.db2.gz LBWZWDGZMNMBES-NTSWFWBYSA-N -1 0 174.196 0.247 10 0 ACAERM CN(C)Nc1ncc(Cl)c(=O)[n-]1 306836527 345647424 /nfs/dbraw/zinc/64/74/24/345647424.db2.gz URQQEVVNDHUNPP-UHFFFAOYSA-N -1 0 188.618 0.724 10 0 ACAERM CC1(C)C[C@H]1[C@](C)(O)C(=O)[O-] 306837561 345648093 /nfs/dbraw/zinc/64/80/93/345648093.db2.gz VPRDRWORZAIFNZ-XRGYYRRGSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@H]1[C@@](C)(O)C(=O)[O-] 306837559 345648200 /nfs/dbraw/zinc/64/82/00/345648200.db2.gz VPRDRWORZAIFNZ-SVGQVSJJSA-N -1 0 158.197 0.868 10 0 ACAERM COc1ccc(F)nc1CC(=O)[O-] 306837609 345648362 /nfs/dbraw/zinc/64/83/62/345648362.db2.gz VTZQPMLHSCOEJZ-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM Nc1cc(C(=O)[O-])c2c(c1)C(=O)CO2 306837429 345648404 /nfs/dbraw/zinc/64/84/04/345648404.db2.gz VNCSPZILJQTFLY-UHFFFAOYSA-N -1 0 193.158 0.542 10 0 ACAERM CC1(C)C[C@@H]1[C@@](C)(O)C(=O)[O-] 306837562 345648407 /nfs/dbraw/zinc/64/84/07/345648407.db2.gz VPRDRWORZAIFNZ-YLWLKBPMSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@@H]1[C@](C)(O)C(=O)[O-] 306837560 345648453 /nfs/dbraw/zinc/64/84/53/345648453.db2.gz VPRDRWORZAIFNZ-XNCJUZBTSA-N -1 0 158.197 0.868 10 0 ACAERM C/C(=C\c1cnn(C)n1)C(=O)[O-] 306838020 345648658 /nfs/dbraw/zinc/64/86/58/345648658.db2.gz WMJSFPWAQYNWIO-HWKANZROSA-N -1 0 167.168 0.303 10 0 ACAERM C[C@@H]1COCC[N@@H+](/C=C/C(=O)[O-])C1 306842772 345651596 /nfs/dbraw/zinc/65/15/96/345651596.db2.gz CEXQEFRAGRTGMN-SGJFDWMWSA-N -1 0 185.223 0.553 10 0 ACAERM O=c1[n-]c(NO)ncc1Cl 306842492 345651601 /nfs/dbraw/zinc/65/16/01/345651601.db2.gz BZWIWADADAQBNT-UHFFFAOYSA-N -1 0 161.548 0.637 10 0 ACAERM C[C@H]1COCC[N@@H+](/C=C/C(=O)[O-])C1 306842773 345651679 /nfs/dbraw/zinc/65/16/79/345651679.db2.gz CEXQEFRAGRTGMN-UFUPEUMYSA-N -1 0 185.223 0.553 10 0 ACAERM O=c1[n-]c(-c2ccncc2Cl)n[nH]1 306845272 345653450 /nfs/dbraw/zinc/65/34/50/345653450.db2.gz ILJUPYDDCSFPEQ-UHFFFAOYSA-N -1 0 196.597 0.813 10 0 ACAERM O=C([O-])[C@H](F)n1cc(F)ccc1=O 306847348 345654714 /nfs/dbraw/zinc/65/47/14/345654714.db2.gz LDGZWMAXYCLZGI-ZCFIWIBFSA-N -1 0 189.117 0.540 10 0 ACAERM O=C([O-])[C@@H](F)n1cc(F)ccc1=O 306847347 345654725 /nfs/dbraw/zinc/65/47/25/345654725.db2.gz LDGZWMAXYCLZGI-LURJTMIESA-N -1 0 189.117 0.540 10 0 ACAERM O=C([O-])/C=C\C(=O)NN1CCCCC1 306849336 345656336 /nfs/dbraw/zinc/65/63/36/345656336.db2.gz NRMACYVLTHGFLA-PLNGDYQASA-N -1 0 198.222 0.144 10 0 ACAERM O=C([O-])CCN1CCCCN1 306851895 345657830 /nfs/dbraw/zinc/65/78/30/345657830.db2.gz RAPVGQXUWQVOEU-UHFFFAOYSA-N -1 0 158.201 0.062 10 0 ACAERM CCN(O)/C=C/C(=O)[O-] 306855347 345659780 /nfs/dbraw/zinc/65/97/80/345659780.db2.gz WIQOYBDIUVUIOG-ONEGZZNKSA-N -1 0 131.131 0.296 10 0 ACAERM Cn1cnnc1[C@@H]1CC[C@@H]1C(=O)[O-] 306856614 345660271 /nfs/dbraw/zinc/66/02/71/345660271.db2.gz XHEXJAHNKGTYTC-RITPCOANSA-N -1 0 181.195 0.393 10 0 ACAERM CC(=O)NC1(C(=O)[O-])CC(C)(C)C1 306856639 345660482 /nfs/dbraw/zinc/66/04/82/345660482.db2.gz XIZOTKQJGAFNOG-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM Cn1cnnc1[C@H]1CC[C@H]1C(=O)[O-] 306856612 345660531 /nfs/dbraw/zinc/66/05/31/345660531.db2.gz XHEXJAHNKGTYTC-NTSWFWBYSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1cnnc1[C@@H]1CC[C@H]1C(=O)[O-] 306856613 345660544 /nfs/dbraw/zinc/66/05/44/345660544.db2.gz XHEXJAHNKGTYTC-PHDIDXHHSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1cnnc1[C@H]1CC[C@@H]1C(=O)[O-] 306856615 345660571 /nfs/dbraw/zinc/66/05/71/345660571.db2.gz XHEXJAHNKGTYTC-WDSKDSINSA-N -1 0 181.195 0.393 10 0 ACAERM C[S@](=O)N1CCC[C@H](C(=O)[O-])C1 306857742 345661636 /nfs/dbraw/zinc/66/16/36/345661636.db2.gz DRZZEGZDZRCJAK-QTTZVWFDSA-N -1 0 191.252 0.077 10 0 ACAERM C[S@@](=O)N1CCC[C@H](C(=O)[O-])C1 306857739 345661748 /nfs/dbraw/zinc/66/17/48/345661748.db2.gz DRZZEGZDZRCJAK-PWCHPLFNSA-N -1 0 191.252 0.077 10 0 ACAERM CCCS[C@H](CO)C(=O)[O-] 306859128 345662821 /nfs/dbraw/zinc/66/28/21/345662821.db2.gz CVZDCIOHZXSDLW-RXMQYKEDSA-N -1 0 164.226 0.575 10 0 ACAERM CCCS[C@@H](CO)C(=O)[O-] 306859130 345662939 /nfs/dbraw/zinc/66/29/39/345662939.db2.gz CVZDCIOHZXSDLW-YFKPBYRVSA-N -1 0 164.226 0.575 10 0 ACAERM CN(C)Nc1cc(C(=O)[O-])ncn1 306860332 345663345 /nfs/dbraw/zinc/66/33/45/345663345.db2.gz DSNAXNGEPHMTMJ-UHFFFAOYSA-N -1 0 182.183 0.063 10 0 ACAERM Cn1nnc(C2=C(C(=O)[O-])CCC2)n1 306860178 345663680 /nfs/dbraw/zinc/66/36/80/345663680.db2.gz DOCKGRFBEHEVON-UHFFFAOYSA-N -1 0 194.194 0.232 10 0 ACAERM Cc1cnc(OCC(=O)[O-])nc1C 306862083 345665166 /nfs/dbraw/zinc/66/51/66/345665166.db2.gz GBPBVURXAOORCW-UHFFFAOYSA-N -1 0 182.179 0.557 10 0 ACAERM C[C@H]1C[C@@H](C)C(=O)N1[C@@H](F)C(=O)[O-] 306863339 345666206 /nfs/dbraw/zinc/66/62/06/345666206.db2.gz JVRJDFUHTRJQNU-NGJCXOISSA-N -1 0 189.186 0.624 10 0 ACAERM C[C@H]1C[C@@H](C)C(=O)N1[C@H](F)C(=O)[O-] 306863341 345666307 /nfs/dbraw/zinc/66/63/07/345666307.db2.gz JVRJDFUHTRJQNU-SRQIZXRXSA-N -1 0 189.186 0.624 10 0 ACAERM C[C@@H]1C[C@@H](C)N([C@H](F)C(=O)[O-])C1=O 306863340 345666315 /nfs/dbraw/zinc/66/63/15/345666315.db2.gz JVRJDFUHTRJQNU-PBXRRBTRSA-N -1 0 189.186 0.624 10 0 ACAERM C[C@@H]1C[C@@H](C)N([C@@H](F)C(=O)[O-])C1=O 306863338 345666583 /nfs/dbraw/zinc/66/65/83/345666583.db2.gz JVRJDFUHTRJQNU-HSUXUTPPSA-N -1 0 189.186 0.624 10 0 ACAERM O=C([O-])CNc1cnc(Cl)cn1 306866449 345668166 /nfs/dbraw/zinc/66/81/66/345668166.db2.gz NYVKTMZEJCSFOG-UHFFFAOYSA-N -1 0 187.586 0.627 10 0 ACAERM O=C([N-][C@@H]1CC[C@H]1O)C(F)(F)Cl 306868387 345668970 /nfs/dbraw/zinc/66/89/70/345668970.db2.gz RDVNLEJCMAOATI-QWWZWVQMSA-N -1 0 199.584 0.458 10 0 ACAERM Cc1ocnc1Cn1nn[n-]c1=S 306868259 345669016 /nfs/dbraw/zinc/66/90/16/345669016.db2.gz QJYNPDJSLBLOEU-UHFFFAOYSA-N -1 0 197.223 0.307 10 0 ACAERM O=C([O-])[C@@H](F)Cc1cc[nH]c1 306871897 345670718 /nfs/dbraw/zinc/67/07/18/345670718.db2.gz YPKXNBFLEVPLBK-LURJTMIESA-N -1 0 157.144 0.980 10 0 ACAERM O=C([O-])[C@H](F)Cc1cc[nH]c1 306871898 345670850 /nfs/dbraw/zinc/67/08/50/345670850.db2.gz YPKXNBFLEVPLBK-ZCFIWIBFSA-N -1 0 157.144 0.980 10 0 ACAERM S=c1nc(Cn2cccn2)[n-]o1 306873396 345671521 /nfs/dbraw/zinc/67/15/21/345671521.db2.gz XKZGINCDFNMNOB-UHFFFAOYSA-N -1 0 182.208 0.603 10 0 ACAERM Cc1cc(C(=O)C(=O)[O-])cnc1C 306873382 345672001 /nfs/dbraw/zinc/67/20/01/345672001.db2.gz XKFHYIAHHLOLCP-UHFFFAOYSA-N -1 0 179.175 0.966 10 0 ACAERM Cc1nc(C)c([C@H](O)C(=O)[O-])s1 306878906 345675533 /nfs/dbraw/zinc/67/55/33/345675533.db2.gz JDHNWLDOQYEXSL-YFKPBYRVSA-N -1 0 187.220 0.878 10 0 ACAERM Cc1nc(C)c([C@@H](O)C(=O)[O-])s1 306878905 345675702 /nfs/dbraw/zinc/67/57/02/345675702.db2.gz JDHNWLDOQYEXSL-RXMQYKEDSA-N -1 0 187.220 0.878 10 0 ACAERM Cc1ncncc1-c1nc(=O)o[n-]1 306880045 345677112 /nfs/dbraw/zinc/67/71/12/345677112.db2.gz FPELBICNMWUNPK-UHFFFAOYSA-N -1 0 178.151 0.128 10 0 ACAERM O=C([O-])[C@H]1CSC2(CSC2)N1 306887629 345683930 /nfs/dbraw/zinc/68/39/30/345683930.db2.gz QYXJBPCRVLXYIT-SCSAIBSYSA-N -1 0 191.277 0.219 10 0 ACAERM CO[C@]1(C(=O)[O-])C[C@@H](C)O[C@H]1C 306887765 345684790 /nfs/dbraw/zinc/68/47/90/345684790.db2.gz REHPDPXEHQWRPQ-GKROBHDKSA-N -1 0 174.196 0.654 10 0 ACAERM CO[C@]1(C(=O)[O-])C[C@H](C)O[C@H]1C 306887767 345684812 /nfs/dbraw/zinc/68/48/12/345684812.db2.gz REHPDPXEHQWRPQ-VMHSAVOQSA-N -1 0 174.196 0.654 10 0 ACAERM CO[C@]1(C(=O)[O-])C[C@@H](C)O[C@@H]1C 306887764 345684820 /nfs/dbraw/zinc/68/48/20/345684820.db2.gz REHPDPXEHQWRPQ-ATRFCDNQSA-N -1 0 174.196 0.654 10 0 ACAERM O=C1CC[C@@H](Sc2n[nH]c(=O)[n-]2)C1 306888379 345684927 /nfs/dbraw/zinc/68/49/27/345684927.db2.gz VXLDJHPTSWUPOW-RXMQYKEDSA-N -1 0 199.235 0.724 10 0 ACAERM O=C1CC[C@H](Sc2n[nH]c(=O)[n-]2)C1 306888380 345684933 /nfs/dbraw/zinc/68/49/33/345684933.db2.gz VXLDJHPTSWUPOW-YFKPBYRVSA-N -1 0 199.235 0.724 10 0 ACAERM CO[C@]1(C(=O)[O-])C[C@H](C)O[C@@H]1C 306887766 345684977 /nfs/dbraw/zinc/68/49/77/345684977.db2.gz REHPDPXEHQWRPQ-SHYZEUOFSA-N -1 0 174.196 0.654 10 0 ACAERM CC(F)(F)Cc1nc(N)nc(=O)[n-]1 306895968 345689426 /nfs/dbraw/zinc/68/94/26/345689426.db2.gz OKFXHOZNUZRDGA-UHFFFAOYSA-N -1 0 190.153 0.357 10 0 ACAERM C[C@]1(c2n[n-]c(=O)o2)C[C@@H]1F 306896723 345689710 /nfs/dbraw/zinc/68/97/10/345689710.db2.gz QNHIFONWORAUEA-DZSWIPIPSA-N -1 0 158.132 0.362 10 0 ACAERM C[C@]1(c2n[n-]c(=O)o2)C[C@H]1F 306896722 345689903 /nfs/dbraw/zinc/68/99/03/345689903.db2.gz QNHIFONWORAUEA-CVYQJGLWSA-N -1 0 158.132 0.362 10 0 ACAERM C[C@@]1(c2n[n-]c(=O)o2)C[C@H]1F 306896720 345689835 /nfs/dbraw/zinc/68/98/35/345689835.db2.gz QNHIFONWORAUEA-AWFVSMACSA-N -1 0 158.132 0.362 10 0 ACAERM C[C@@]1(c2n[n-]c(=O)o2)C[C@@H]1F 306896721 345689952 /nfs/dbraw/zinc/68/99/52/345689952.db2.gz QNHIFONWORAUEA-BBIVZNJYSA-N -1 0 158.132 0.362 10 0 ACAERM CN(O)[C@@H]1CC[C@H]1C(=O)[O-] 306898489 345690129 /nfs/dbraw/zinc/69/01/29/345690129.db2.gz XJOBTDFUHHXQSI-RFZPGFLSSA-N -1 0 145.158 0.171 10 0 ACAERM CN(O)[C@H]1CC[C@@H]1C(=O)[O-] 306898491 345690255 /nfs/dbraw/zinc/69/02/55/345690255.db2.gz XJOBTDFUHHXQSI-WHFBIAKZSA-N -1 0 145.158 0.171 10 0 ACAERM CN(O)[C@@H]1CC[C@@H]1C(=O)[O-] 306898488 345690346 /nfs/dbraw/zinc/69/03/46/345690346.db2.gz XJOBTDFUHHXQSI-CRCLSJGQSA-N -1 0 145.158 0.171 10 0 ACAERM O=C([O-])CC1(N2CCCOC2=O)CC1 306898198 345690450 /nfs/dbraw/zinc/69/04/50/345690450.db2.gz WJALOUGDRPHJTE-UHFFFAOYSA-N -1 0 199.206 0.836 10 0 ACAERM C[C@@H]1CC[C@H](c2noc(=NN)[n-]2)O1 306907549 345694215 /nfs/dbraw/zinc/69/42/15/345694215.db2.gz NKNWBEXXIGZJQO-RFZPGFLSSA-N -1 0 184.199 0.595 10 0 ACAERM C[C@H]1CC[C@H](c2noc(=NN)[n-]2)O1 306907548 345694277 /nfs/dbraw/zinc/69/42/77/345694277.db2.gz NKNWBEXXIGZJQO-CRCLSJGQSA-N -1 0 184.199 0.595 10 0 ACAERM C[C@@H]1CC[C@@H](c2noc(=NN)[n-]2)O1 306907550 345694353 /nfs/dbraw/zinc/69/43/53/345694353.db2.gz NKNWBEXXIGZJQO-UHNVWZDZSA-N -1 0 184.199 0.595 10 0 ACAERM C[C@H]1CC[C@@H](c2noc(=NN)[n-]2)O1 306907551 345694357 /nfs/dbraw/zinc/69/43/57/345694357.db2.gz NKNWBEXXIGZJQO-WHFBIAKZSA-N -1 0 184.199 0.595 10 0 ACAERM O=C([O-])c1cnc(-c2ncc[nH]2)nc1 306911364 345695522 /nfs/dbraw/zinc/69/55/22/345695522.db2.gz KQSWYAYSHPOVKI-UHFFFAOYSA-N -1 0 190.162 0.565 10 0 ACAERM Cn1cc([C@@H]2[C@H](C(=O)[O-])C2(C)C)nn1 306914406 345696420 /nfs/dbraw/zinc/69/64/20/345696420.db2.gz UZGKCYCSZMRWRV-RNFRBKRXSA-N -1 0 195.222 0.639 10 0 ACAERM Cn1cc([C@H]2[C@@H](C(=O)[O-])C2(C)C)nn1 306914404 345696463 /nfs/dbraw/zinc/69/64/63/345696463.db2.gz UZGKCYCSZMRWRV-BQBZGAKWSA-N -1 0 195.222 0.639 10 0 ACAERM Cn1cc([C@@H]2[C@@H](C(=O)[O-])C2(C)C)nn1 306914407 345696464 /nfs/dbraw/zinc/69/64/64/345696464.db2.gz UZGKCYCSZMRWRV-RQJHMYQMSA-N -1 0 195.222 0.639 10 0 ACAERM Cn1cc([C@H]2[C@H](C(=O)[O-])C2(C)C)nn1 306914405 345696529 /nfs/dbraw/zinc/69/65/29/345696529.db2.gz UZGKCYCSZMRWRV-NKWVEPMBSA-N -1 0 195.222 0.639 10 0 ACAERM O=C([O-])CCc1cnsn1 306915352 345697116 /nfs/dbraw/zinc/69/71/16/345697116.db2.gz VSRGBSBBLUWHBY-UHFFFAOYSA-N -1 0 158.182 0.555 10 0 ACAERM CN([S@@](C)=O)C(C)(C)C(=O)[O-] 306917791 345697532 /nfs/dbraw/zinc/69/75/32/345697532.db2.gz YJZYKDGVFDSSPK-LLVKDONJSA-N -1 0 179.241 0.075 10 0 ACAERM CN([S@](C)=O)C(C)(C)C(=O)[O-] 306917792 345697585 /nfs/dbraw/zinc/69/75/85/345697585.db2.gz YJZYKDGVFDSSPK-NSHDSACASA-N -1 0 179.241 0.075 10 0 ACAERM S=c1[n-]nc(C[C@@H]2CCOC2)o1 306919591 345698461 /nfs/dbraw/zinc/69/84/61/345698461.db2.gz BGNQOAWQBSDBRC-YFKPBYRVSA-N -1 0 186.236 0.937 10 0 ACAERM S=c1[n-]nc(C[C@H]2CCOC2)o1 306919589 345698612 /nfs/dbraw/zinc/69/86/12/345698612.db2.gz BGNQOAWQBSDBRC-RXMQYKEDSA-N -1 0 186.236 0.937 10 0 ACAERM CO[N-]C(=O)C1(F)CCC1 306919654 345699012 /nfs/dbraw/zinc/69/90/12/345699012.db2.gz FBPQNCXUGKHFHF-UHFFFAOYSA-N -1 0 147.149 0.556 10 0 ACAERM O=C([O-])c1cc(F)ncn1 306921314 345699490 /nfs/dbraw/zinc/69/94/90/345699490.db2.gz PYNYTTXYAAUFCI-UHFFFAOYSA-N -1 0 142.089 0.314 10 0 ACAERM Nc1c(CC(=O)[O-])ccnc1Cl 306921365 345699561 /nfs/dbraw/zinc/69/95/61/345699561.db2.gz QECAGAKAALZGDV-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM CC(C)(C)C(=O)Nc1cc(=O)[n-]o1 306924136 345700702 /nfs/dbraw/zinc/70/07/02/345700702.db2.gz IJFGYWSKADZDIK-UHFFFAOYSA-N -1 0 184.195 0.953 10 0 ACAERM O=C1[N-]C(=O)C(C2CC2)(C2CC2)O1 306927259 345702675 /nfs/dbraw/zinc/70/26/75/345702675.db2.gz SSQDHVNRYDNTJH-UHFFFAOYSA-N -1 0 181.191 0.812 10 0 ACAERM C[C@H]1[C@H](C)C[C@@]1(O)C(=O)[O-] 306927888 345703150 /nfs/dbraw/zinc/70/31/50/345703150.db2.gz VZHCBGDAKNWJMS-ZDLURKLDSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1C[C@](O)(C(=O)[O-])[C@@H]1C 306927832 345703254 /nfs/dbraw/zinc/70/32/54/345703254.db2.gz VZHCBGDAKNWJMS-WYDQCIBASA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1C[C@@](O)(C(=O)[O-])[C@@H]1C 306927887 345703320 /nfs/dbraw/zinc/70/33/20/345703320.db2.gz VZHCBGDAKNWJMS-XAHCXIQSSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H]1[C@H](C)C[C@]1(O)C(=O)[O-] 306927831 345703393 /nfs/dbraw/zinc/70/33/93/345703393.db2.gz VZHCBGDAKNWJMS-JCGDXUMPSA-N -1 0 144.170 0.478 10 0 ACAERM Cc1cc(/C=C(/N)C(=O)[O-])sn1 306929157 345703916 /nfs/dbraw/zinc/70/39/16/345703916.db2.gz CJFQMCRWZNQNRY-ZZXKWVIFSA-N -1 0 184.220 0.836 10 0 ACAERM CNC(=O)c1occc1C(=O)[O-] 306930486 345704657 /nfs/dbraw/zinc/70/46/57/345704657.db2.gz BIZLOIFSEBKGFR-UHFFFAOYSA-N -1 0 169.136 0.337 10 0 ACAERM CNC(=O)c1s[n-]c(=O)c1Cl 306931201 345705390 /nfs/dbraw/zinc/70/53/90/345705390.db2.gz BURNCIIVUJTMHT-UHFFFAOYSA-N -1 0 192.627 0.862 10 0 ACAERM Nc1ncc(CC(=O)[O-])cc1Cl 306933225 345705903 /nfs/dbraw/zinc/70/59/03/345705903.db2.gz FSDQZQJSVJYBAV-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])CCCN1C(N)=O 306933714 345706213 /nfs/dbraw/zinc/70/62/13/345706213.db2.gz GAQLZOQBWMCHHG-NTSWFWBYSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCCN1C(N)=O 306933716 345706335 /nfs/dbraw/zinc/70/63/35/345706335.db2.gz GAQLZOQBWMCHHG-RITPCOANSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CCCN1C(N)=O 306933715 345706360 /nfs/dbraw/zinc/70/63/60/345706360.db2.gz GAQLZOQBWMCHHG-PHDIDXHHSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])CCCN1C(N)=O 306933717 345706396 /nfs/dbraw/zinc/70/63/96/345706396.db2.gz GAQLZOQBWMCHHG-WDSKDSINSA-N -1 0 186.211 0.250 10 0 ACAERM O=C([O-])C(=O)c1cc(F)ncc1F 306941375 345710058 /nfs/dbraw/zinc/71/00/58/345710058.db2.gz CZMRXQSHXLEOLG-UHFFFAOYSA-N -1 0 187.101 0.627 10 0 ACAERM COc1nc(F)ccc1CC(=O)[O-] 306944587 345711307 /nfs/dbraw/zinc/71/13/07/345711307.db2.gz YLWDSGUKDBCHKI-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM O=C([O-])[C@H](F)C1COCCOC1 306950662 345715005 /nfs/dbraw/zinc/71/50/05/345715005.db2.gz ZTBPVVZFLOXHPZ-ZCFIWIBFSA-N -1 0 178.159 0.072 10 0 ACAERM O=C([O-])c1nc2nccnc2s1 306954881 345717215 /nfs/dbraw/zinc/71/72/15/345717215.db2.gz PGFAOOAKZRZISF-UHFFFAOYSA-N -1 0 181.176 0.785 10 0 ACAERM S=c1nc(-c2cncnc2)[n-]o1 306962225 345721048 /nfs/dbraw/zinc/72/10/48/345721048.db2.gz FVFMITCCOBAMIT-UHFFFAOYSA-N -1 0 180.192 0.815 10 0 ACAERM CC1(C)CC(NC=O)(C(=O)[O-])C1 306962032 345721352 /nfs/dbraw/zinc/72/13/52/345721352.db2.gz BSEDWKWBUKPBHS-UHFFFAOYSA-N -1 0 171.196 0.376 10 0 ACAERM COc1nc([O-])c(C=O)s1 306974037 345727869 /nfs/dbraw/zinc/72/78/69/345727869.db2.gz WFRFMDZNBMXPFS-UHFFFAOYSA-N -1 0 159.166 0.670 10 0 ACAERM C[C@H]1CSC[C@@]1(O)C(=O)[O-] 306975484 345728728 /nfs/dbraw/zinc/72/87/28/345728728.db2.gz NFTRHIFBDUXXLW-NJGYIYPDSA-N -1 0 162.210 0.185 10 0 ACAERM C[C@@H]1CSC[C@]1(O)C(=O)[O-] 306975483 345728806 /nfs/dbraw/zinc/72/88/06/345728806.db2.gz NFTRHIFBDUXXLW-INEUFUBQSA-N -1 0 162.210 0.185 10 0 ACAERM C[C@H]1CSC[C@]1(O)C(=O)[O-] 306975485 345728910 /nfs/dbraw/zinc/72/89/10/345728910.db2.gz NFTRHIFBDUXXLW-UJURSFKZSA-N -1 0 162.210 0.185 10 0 ACAERM C[C@@H]1CSC[C@@]1(O)C(=O)[O-] 306975486 345729072 /nfs/dbraw/zinc/72/90/72/345729072.db2.gz NFTRHIFBDUXXLW-XINAWCOVSA-N -1 0 162.210 0.185 10 0 ACAERM COc1cnn([C@@H](C)C(=O)[O-])c1 306979651 345731906 /nfs/dbraw/zinc/73/19/06/345731906.db2.gz DVJKODFCASVHQU-YFKPBYRVSA-N -1 0 170.168 0.537 10 0 ACAERM CC1(C(=O)[O-])CN(c2nncs2)C1 306980730 345732448 /nfs/dbraw/zinc/73/24/48/345732448.db2.gz HCIXORCTCHROOG-UHFFFAOYSA-N -1 0 199.235 0.449 10 0 ACAERM CCC(C)(C)NC(=O)[N-]C#N 306985035 345734627 /nfs/dbraw/zinc/73/46/27/345734627.db2.gz VXEYEUGQWINZTE-UHFFFAOYSA-N -1 0 155.201 0.955 10 0 ACAERM N#C[N-]C(=S)NCc1cccnc1 306988639 345736494 /nfs/dbraw/zinc/73/64/94/345736494.db2.gz GTZOSGPSYNRTGJ-UHFFFAOYSA-N -1 0 192.247 0.527 10 0 ACAERM C[C@H]1C[C@H]1c1noc(C(=O)[O-])n1 306995146 345740487 /nfs/dbraw/zinc/74/04/87/345740487.db2.gz PMGZCKBUIYPJFL-IUYQGCFVSA-N -1 0 168.152 0.891 10 0 ACAERM C[C@@H]1C[C@@H]1c1noc(C(=O)[O-])n1 306995144 345740560 /nfs/dbraw/zinc/74/05/60/345740560.db2.gz PMGZCKBUIYPJFL-DMTCNVIQSA-N -1 0 168.152 0.891 10 0 ACAERM C[C@@H]1C[C@H]1c1noc(C(=O)[O-])n1 306995147 345740562 /nfs/dbraw/zinc/74/05/62/345740562.db2.gz PMGZCKBUIYPJFL-QWWZWVQMSA-N -1 0 168.152 0.891 10 0 ACAERM C[C@H]1C[C@@H]1c1noc(C(=O)[O-])n1 306995145 345740589 /nfs/dbraw/zinc/74/05/89/345740589.db2.gz PMGZCKBUIYPJFL-IMJSIDKUSA-N -1 0 168.152 0.891 10 0 ACAERM CC[C@@H]([N-]C(=O)C(F)(F)F)[C@H](C)O 307000403 345743736 /nfs/dbraw/zinc/74/37/36/345743736.db2.gz BTTSDPMSZSGVLX-CRCLSJGQSA-N -1 0 199.172 0.824 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CCC1(C)C 307000269 345743789 /nfs/dbraw/zinc/74/37/89/345743789.db2.gz DJOHMEGFTAREAM-VIFPVBQESA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](C)O 307000405 345743807 /nfs/dbraw/zinc/74/38/07/345743807.db2.gz BTTSDPMSZSGVLX-RFZPGFLSSA-N -1 0 199.172 0.824 10 0 ACAERM CC[C@H]([N-]C(=O)C(F)(F)F)[C@@H](C)O 307000414 345743882 /nfs/dbraw/zinc/74/38/82/345743882.db2.gz BTTSDPMSZSGVLX-UHNVWZDZSA-N -1 0 199.172 0.824 10 0 ACAERM CC[C@H]([N-]C(=O)C(F)(F)F)[C@H](C)O 307000425 345743897 /nfs/dbraw/zinc/74/38/97/345743897.db2.gz BTTSDPMSZSGVLX-WHFBIAKZSA-N -1 0 199.172 0.824 10 0 ACAERM CC(=O)N[C@@]1(C(=O)[O-])CCC1(C)C 307000265 345743956 /nfs/dbraw/zinc/74/39/56/345743956.db2.gz DJOHMEGFTAREAM-SECBINFHSA-N -1 0 185.223 0.766 10 0 ACAERM CNC(=O)C(C)(C)[N-]c1nc(C)no1 307002372 345744868 /nfs/dbraw/zinc/74/48/68/345744868.db2.gz FORDZPDWLVFWIA-UHFFFAOYSA-N -1 0 198.226 0.315 10 0 ACAERM O=c1cc(C2CC2)[n-]n1[C@H]1CCOC1 307002706 345745068 /nfs/dbraw/zinc/74/50/68/345745068.db2.gz CTLWIUFVWIJMCU-QMMMGPOBSA-N -1 0 194.234 0.774 10 0 ACAERM O=c1cc(C2CC2)[n-]n1[C@@H]1CCOC1 307002705 345745078 /nfs/dbraw/zinc/74/50/78/345745078.db2.gz CTLWIUFVWIJMCU-MRVPVSSYSA-N -1 0 194.234 0.774 10 0 ACAERM CC(C)CNC(=S)[N-]C#N 307005062 345746752 /nfs/dbraw/zinc/74/67/52/345746752.db2.gz JYYNYCRQDKVXSD-UHFFFAOYSA-N -1 0 157.242 0.588 10 0 ACAERM Cc1nn(C[C@H](C)O)c(C)c1[O-] 307006732 345747748 /nfs/dbraw/zinc/74/77/48/345747748.db2.gz FPTAXCMCWUYVSE-YFKPBYRVSA-N -1 0 170.212 0.586 10 0 ACAERM Cc1nn(C[C@@H](C)O)c(C)c1[O-] 307006731 345748000 /nfs/dbraw/zinc/74/80/00/345748000.db2.gz FPTAXCMCWUYVSE-RXMQYKEDSA-N -1 0 170.212 0.586 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CC[C@@H]2C[C@@H]21 307008735 345749093 /nfs/dbraw/zinc/74/90/93/345749093.db2.gz HLTVXAWIPQOTAB-BKPPORCPSA-N -1 0 183.207 0.376 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CC[C@H]2C[C@H]21 307008737 345749187 /nfs/dbraw/zinc/74/91/87/345749187.db2.gz HLTVXAWIPQOTAB-LKEWCRSYSA-N -1 0 183.207 0.376 10 0 ACAERM Cn1nncc1/C=C(/F)C(=O)[O-] 307010752 345750697 /nfs/dbraw/zinc/75/06/97/345750697.db2.gz OCVSXMYNLFOTCQ-GORDUTHDSA-N -1 0 171.131 0.210 10 0 ACAERM Cn1cc([C@H]2C[C@@H]2C(=O)[O-])nn1 307013587 345752534 /nfs/dbraw/zinc/75/25/34/345752534.db2.gz NXUXRXMMCSHELY-WHFBIAKZSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1cc([C@@H]2C[C@H]2C(=O)[O-])nn1 307013585 345752612 /nfs/dbraw/zinc/75/26/12/345752612.db2.gz NXUXRXMMCSHELY-RFZPGFLSSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1cc([C@H]2C[C@H]2C(=O)[O-])nn1 307013584 345752907 /nfs/dbraw/zinc/75/29/07/345752907.db2.gz NXUXRXMMCSHELY-CRCLSJGQSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1cc([C@@H]2C[C@@H]2C(=O)[O-])nn1 307013586 345752927 /nfs/dbraw/zinc/75/29/27/345752927.db2.gz NXUXRXMMCSHELY-UHNVWZDZSA-N -1 0 167.168 0.003 10 0 ACAERM C[S@@](=O)N1CC[C@](C)(C(=O)[O-])C1 307013964 345753166 /nfs/dbraw/zinc/75/31/66/345753166.db2.gz OOXUFGZUAMXTEZ-JVXZTZIISA-N -1 0 191.252 0.077 10 0 ACAERM C[S@](=O)N1CC[C@@](C)(C(=O)[O-])C1 307013965 345753177 /nfs/dbraw/zinc/75/31/77/345753177.db2.gz OOXUFGZUAMXTEZ-KRTXAFLBSA-N -1 0 191.252 0.077 10 0 ACAERM C[S@](=O)N1CC[C@](C)(C(=O)[O-])C1 307013966 345753180 /nfs/dbraw/zinc/75/31/80/345753180.db2.gz OOXUFGZUAMXTEZ-MADCSZMMSA-N -1 0 191.252 0.077 10 0 ACAERM C[S@@](=O)N1CC[C@@](C)(C(=O)[O-])C1 307013963 345753378 /nfs/dbraw/zinc/75/33/78/345753378.db2.gz OOXUFGZUAMXTEZ-JMCQJSRRSA-N -1 0 191.252 0.077 10 0 ACAERM Cc1cc([C@H](NC=O)C(=O)[O-])cs1 307015160 345753625 /nfs/dbraw/zinc/75/36/25/345753625.db2.gz NFGNNUMFSBZZKI-ZETCQYMHSA-N -1 0 199.231 0.928 10 0 ACAERM Cc1cc([C@@H](NC=O)C(=O)[O-])cs1 307015158 345753741 /nfs/dbraw/zinc/75/37/41/345753741.db2.gz NFGNNUMFSBZZKI-SSDOTTSWSA-N -1 0 199.231 0.928 10 0 ACAERM CO[C@H]1COCC/C1=C(\F)C(=O)[O-] 307017516 345755555 /nfs/dbraw/zinc/75/55/55/345755555.db2.gz WCCVIDHJXVKMMG-YXXZKMSWSA-N -1 0 190.170 0.730 10 0 ACAERM C/C(=C/c1ccn(C)n1)C(=O)[O-] 307017267 345755602 /nfs/dbraw/zinc/75/56/02/345755602.db2.gz VWXICZVIVZUTTO-WAYWQWQTSA-N -1 0 166.180 0.908 10 0 ACAERM CO[C@@H]1COCC/C1=C(\F)C(=O)[O-] 307017512 345755684 /nfs/dbraw/zinc/75/56/84/345755684.db2.gz WCCVIDHJXVKMMG-LUFONEFESA-N -1 0 190.170 0.730 10 0 ACAERM Cc1nnc(CN/C=C/C(=O)[O-])s1 307020530 345758055 /nfs/dbraw/zinc/75/80/55/345758055.db2.gz TVBYFGJKZFGQMD-NSCUHMNNSA-N -1 0 199.235 0.534 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)c1cnn(C)n1 307023729 345760227 /nfs/dbraw/zinc/76/02/27/345760227.db2.gz VRAGPDMKJDYXJC-WDSKDSINSA-N -1 0 183.211 0.639 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)c1cnn(C)n1 307023727 345760252 /nfs/dbraw/zinc/76/02/52/345760252.db2.gz VRAGPDMKJDYXJC-RITPCOANSA-N -1 0 183.211 0.639 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H](C)c1cnn(C)n1 307023726 345760363 /nfs/dbraw/zinc/76/03/63/345760363.db2.gz VRAGPDMKJDYXJC-PHDIDXHHSA-N -1 0 183.211 0.639 10 0 ACAERM C[C@H](c1cnn(C)n1)[C@@H](C)C(=O)[O-] 307023725 345760481 /nfs/dbraw/zinc/76/04/81/345760481.db2.gz VRAGPDMKJDYXJC-NTSWFWBYSA-N -1 0 183.211 0.639 10 0 ACAERM Cc1cc(C)nc(-c2n[nH]c(=O)[n-]2)c1 307029347 345764983 /nfs/dbraw/zinc/76/49/83/345764983.db2.gz CEDONSHBNUVPDI-UHFFFAOYSA-N -1 0 190.206 0.777 10 0 ACAERM Cc1cnn(C)c1[C@@H]1C[C@@H]1C(=O)[O-] 307035536 345769088 /nfs/dbraw/zinc/76/90/88/345769088.db2.gz XIEZXSALCMMEHZ-RQJHMYQMSA-N -1 0 180.207 0.917 10 0 ACAERM Cc1cnn(C)c1[C@H]1C[C@@H]1C(=O)[O-] 307035531 345769095 /nfs/dbraw/zinc/76/90/95/345769095.db2.gz XIEZXSALCMMEHZ-BQBZGAKWSA-N -1 0 180.207 0.917 10 0 ACAERM Cc1cnn(C)c1[C@H]1C[C@H]1C(=O)[O-] 307035532 345769104 /nfs/dbraw/zinc/76/91/04/345769104.db2.gz XIEZXSALCMMEHZ-NKWVEPMBSA-N -1 0 180.207 0.917 10 0 ACAERM Cc1cnn(C)c1[C@@H]1C[C@H]1C(=O)[O-] 307035534 345769114 /nfs/dbraw/zinc/76/91/14/345769114.db2.gz XIEZXSALCMMEHZ-RNFRBKRXSA-N -1 0 180.207 0.917 10 0 ACAERM CO[C@H](C)[C@@H]1C[C@H]1C(=O)[O-] 307036873 345769237 /nfs/dbraw/zinc/76/92/37/345769237.db2.gz OMOQUQKIEKEELE-NGJCXOISSA-N -1 0 144.170 0.742 10 0 ACAERM CO[C@H](C)[C@@H]1C[C@@H]1C(=O)[O-] 307036876 345769433 /nfs/dbraw/zinc/76/94/33/345769433.db2.gz OMOQUQKIEKEELE-SRQIZXRXSA-N -1 0 144.170 0.742 10 0 ACAERM CO[C@H](C)[C@H]1C[C@H]1C(=O)[O-] 307036871 345769550 /nfs/dbraw/zinc/76/95/50/345769550.db2.gz OMOQUQKIEKEELE-HSUXUTPPSA-N -1 0 144.170 0.742 10 0 ACAERM CO[C@H](C)[C@H]1C[C@@H]1C(=O)[O-] 307036875 345769595 /nfs/dbraw/zinc/76/95/95/345769595.db2.gz OMOQUQKIEKEELE-PBXRRBTRSA-N -1 0 144.170 0.742 10 0 ACAERM COc1ccnc(F)c1CC(=O)[O-] 307038196 345770717 /nfs/dbraw/zinc/77/07/17/345770717.db2.gz FNYJAXWFPQZABT-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM Cc1cnc(Cc2nc(=O)o[n-]2)s1 307038452 345771241 /nfs/dbraw/zinc/77/12/41/345771241.db2.gz PJVYFALQOUJCPO-UHFFFAOYSA-N -1 0 197.219 0.719 10 0 ACAERM Cc1ccc(C)n1[C@H]1CO[N-]C1=O 307042645 345774180 /nfs/dbraw/zinc/77/41/80/345774180.db2.gz SFHFNOGAVBTBRQ-QMMMGPOBSA-N -1 0 180.207 0.707 10 0 ACAERM C[C@@H](CC(=O)[O-])N(C)O 307043472 345774207 /nfs/dbraw/zinc/77/42/07/345774207.db2.gz DORBFBZQBLLQTP-BYPYZUCNSA-N -1 0 133.147 0.171 10 0 ACAERM O=C([O-])c1coc(N2CCC2)n1 307044105 345774682 /nfs/dbraw/zinc/77/46/82/345774682.db2.gz WMBHRXVIMVUKRT-UHFFFAOYSA-N -1 0 168.152 0.583 10 0 ACAERM Cc1cncc(N)c1CC(=O)[O-] 307044700 345775572 /nfs/dbraw/zinc/77/55/72/345775572.db2.gz XSLLRYUFBRSRIJ-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM CO[C@@H]1C[C@](O)(C(=O)[O-])C12CCC2 307051345 345779141 /nfs/dbraw/zinc/77/91/41/345779141.db2.gz SOMFCFPSPCRCDD-MUWHJKNJSA-N -1 0 186.207 0.391 10 0 ACAERM CO[C@H]1C[C@@](O)(C(=O)[O-])C12CCC2 307051344 345779467 /nfs/dbraw/zinc/77/94/67/345779467.db2.gz SOMFCFPSPCRCDD-IMTBSYHQSA-N -1 0 186.207 0.391 10 0 ACAERM CO[C@@H]1C[C@@](O)(C(=O)[O-])C12CCC2 307051343 345779482 /nfs/dbraw/zinc/77/94/82/345779482.db2.gz SOMFCFPSPCRCDD-HZGVNTEJSA-N -1 0 186.207 0.391 10 0 ACAERM CO[C@H]1C[C@](O)(C(=O)[O-])C12CCC2 307051346 345780173 /nfs/dbraw/zinc/78/01/73/345780173.db2.gz SOMFCFPSPCRCDD-RCOVLWMOSA-N -1 0 186.207 0.391 10 0 ACAERM S=c1nc(Cn2ccnc2)[n-]o1 307051946 345780276 /nfs/dbraw/zinc/78/02/76/345780276.db2.gz TTYPCICCEUPMLX-UHFFFAOYSA-N -1 0 182.208 0.603 10 0 ACAERM CN1CC(=O)N=C1[N-]C(=O)C(F)F 307053724 345781456 /nfs/dbraw/zinc/78/14/56/345781456.db2.gz KRCMOCBPSAFWJK-UHFFFAOYSA-N -1 0 191.137 0.329 10 0 ACAERM CCC1(c2nc(N)nc(=O)[n-]2)CC1 307064108 345788462 /nfs/dbraw/zinc/78/84/62/345788462.db2.gz PMXMPSVLTXZBBC-UHFFFAOYSA-N -1 0 180.211 0.601 10 0 ACAERM O=C([O-])C1CCC(NO)CC1 307072668 345793573 /nfs/dbraw/zinc/79/35/73/345793573.db2.gz ISTZZFKBCCNPSU-UHFFFAOYSA-N -1 0 159.185 0.609 10 0 ACAERM C/C=C/CN/C=C/C(=O)[O-] 307072941 345793854 /nfs/dbraw/zinc/79/38/54/345793854.db2.gz JAOJFHNMKXDLQT-WJPDYIDTSA-N -1 0 141.170 0.750 10 0 ACAERM C=CC(=O)Nc1nc(C(=O)[O-])cs1 307073184 345793889 /nfs/dbraw/zinc/79/38/89/345793889.db2.gz JIJATKAKPPCFEV-UHFFFAOYSA-N -1 0 198.203 0.966 10 0 ACAERM O=C([O-])c1cnc(-n2cncn2)s1 307076529 345796455 /nfs/dbraw/zinc/79/64/55/345796455.db2.gz FUZLVFFFUKAUAM-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM NN=c1[nH]c(-c2ccncn2)cs1 307076635 345796714 /nfs/dbraw/zinc/79/67/14/345796714.db2.gz OWAZRFOHVDWNAN-UHFFFAOYSA-N -1 0 193.235 0.886 10 0 ACAERM Nc1cncc(F)c1CC(=O)[O-] 307078312 345797037 /nfs/dbraw/zinc/79/70/37/345797037.db2.gz MSDLDWOSNSPZJI-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Cc1ccc(N)nc1CC(=O)[O-] 307087360 345802342 /nfs/dbraw/zinc/80/23/42/345802342.db2.gz RMMHPIXCOXTYKD-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM C/C(=C\c1cnnn1C)C(=O)[O-] 307090413 345804635 /nfs/dbraw/zinc/80/46/35/345804635.db2.gz WJMDNVPFHYVWIS-HWKANZROSA-N -1 0 167.168 0.303 10 0 ACAERM C[C@@H]1CN([C@H](F)C(=O)[O-])C(=O)[C@H]1C 307091526 345805134 /nfs/dbraw/zinc/80/51/34/345805134.db2.gz QYVPIAOFVZEUDH-SRQIZXRXSA-N -1 0 189.186 0.481 10 0 ACAERM C[C@@H]1CN([C@@H](F)C(=O)[O-])C(=O)[C@@H]1C 307091523 345805136 /nfs/dbraw/zinc/80/51/36/345805136.db2.gz QYVPIAOFVZEUDH-HSUXUTPPSA-N -1 0 189.186 0.481 10 0 ACAERM C[C@@H]1CN([C@H](F)C(=O)[O-])C(=O)[C@@H]1C 307091525 345805203 /nfs/dbraw/zinc/80/52/03/345805203.db2.gz QYVPIAOFVZEUDH-PBXRRBTRSA-N -1 0 189.186 0.481 10 0 ACAERM C[C@@H]1CN([C@@H](F)C(=O)[O-])C(=O)[C@H]1C 307091524 345805254 /nfs/dbraw/zinc/80/52/54/345805254.db2.gz QYVPIAOFVZEUDH-NGJCXOISSA-N -1 0 189.186 0.481 10 0 ACAERM O=C([O-])c1nccn1C(F)F 307093308 345806444 /nfs/dbraw/zinc/80/64/44/345806444.db2.gz DBQZMQKTGAPSJK-UHFFFAOYSA-N -1 0 162.095 0.976 10 0 ACAERM CC[C@@H](C)C(=O)Nc1n[nH]c(=O)[n-]1 307093540 345806573 /nfs/dbraw/zinc/80/65/73/345806573.db2.gz OAEIKOPVZPUKPU-SCSAIBSYSA-N -1 0 184.199 0.083 10 0 ACAERM CC[C@H](C)C(=O)Nc1n[nH]c(=O)[n-]1 307093536 345806655 /nfs/dbraw/zinc/80/66/55/345806655.db2.gz OAEIKOPVZPUKPU-BYPYZUCNSA-N -1 0 184.199 0.083 10 0 ACAERM CC(C)ONC=CC(=O)[O-] 307095211 345806779 /nfs/dbraw/zinc/80/67/79/345806779.db2.gz OROCDWVVPVLQBM-ONEGZZNKSA-N -1 0 145.158 0.514 10 0 ACAERM Nc1c(Cl)cncc1CC(=O)[O-] 307095018 345807032 /nfs/dbraw/zinc/80/70/32/345807032.db2.gz FSMULGABCWZNRU-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM CC1(c2nc(N)nc(=O)[n-]2)CC1 307096832 345807972 /nfs/dbraw/zinc/80/79/72/345807972.db2.gz CZOXOPMRMFOWNP-UHFFFAOYSA-N -1 0 166.184 0.211 10 0 ACAERM C[S@@](=O)N1CCCC[C@@H]1C(=O)[O-] 307100113 345809820 /nfs/dbraw/zinc/80/98/20/345809820.db2.gz XKIPVJGIIAXUNU-SREIQFSDSA-N -1 0 191.252 0.219 10 0 ACAERM C[S@](=O)N1CCCC[C@@H]1C(=O)[O-] 307100110 345809850 /nfs/dbraw/zinc/80/98/50/345809850.db2.gz XKIPVJGIIAXUNU-INWYIAFRSA-N -1 0 191.252 0.219 10 0 ACAERM NN=c1[n-]c(CC2CCC2)no1 307101245 345810186 /nfs/dbraw/zinc/81/01/86/345810186.db2.gz UOISBTAWTWRNPO-UHFFFAOYSA-N -1 0 168.200 0.698 10 0 ACAERM COc1cc(CC(=O)[O-])cnc1F 307104488 345811858 /nfs/dbraw/zinc/81/18/58/345811858.db2.gz GDEYGTJUQHHAMN-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM O=c1[n-]c(F)ncc1Cl 307114141 345817411 /nfs/dbraw/zinc/81/74/11/345817411.db2.gz SLPFIAOBSPXTOA-UHFFFAOYSA-N -1 0 148.524 0.975 10 0 ACAERM COc1ncccc1-c1nc(=O)o[n-]1 307114100 345817477 /nfs/dbraw/zinc/81/74/77/345817477.db2.gz SGQJSXIPKNLJKO-UHFFFAOYSA-N -1 0 193.162 0.434 10 0 ACAERM CCc1nc([S@](=O)[O-])c[nH]1 307114400 345817977 /nfs/dbraw/zinc/81/79/77/345817977.db2.gz SYIQJBLMNCMVSZ-UHFFFAOYSA-N -1 0 160.198 0.553 10 0 ACAERM O=C([O-])[C@@H](O)CNc1ccsc1 307114332 345818170 /nfs/dbraw/zinc/81/81/70/345818170.db2.gz BUANMLOAPHURHY-LURJTMIESA-N -1 0 187.220 0.606 10 0 ACAERM O=C([O-])[C@H](O)CNc1ccsc1 307114333 345818188 /nfs/dbraw/zinc/81/81/88/345818188.db2.gz BUANMLOAPHURHY-ZCFIWIBFSA-N -1 0 187.220 0.606 10 0 ACAERM CSC(C)(C)c1nc(=O)o[n-]1 307115469 345818647 /nfs/dbraw/zinc/81/86/47/345818647.db2.gz VZQOSVRYCUUFMY-UHFFFAOYSA-N -1 0 174.225 0.961 10 0 ACAERM Cc1c(N)cncc1CC(=O)[O-] 307119350 345820237 /nfs/dbraw/zinc/82/02/37/345820237.db2.gz YZQMVKQKQZQNAD-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Nc1ccnc(CC(=O)[O-])c1Cl 307118845 345820245 /nfs/dbraw/zinc/82/02/45/345820245.db2.gz XWMDEIPKDZREIO-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM C[C@H]1C[C@@H](C)N(CC(=O)[O-])C1=O 307126056 345823865 /nfs/dbraw/zinc/82/38/65/345823865.db2.gz UWCMTWFMVSFIOP-NTSWFWBYSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1C[C@@H](C)C(=O)N1CC(=O)[O-] 307126058 345823881 /nfs/dbraw/zinc/82/38/81/345823881.db2.gz UWCMTWFMVSFIOP-RITPCOANSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@@H]1C[C@@H](C)N(CC(=O)[O-])C1=O 307126057 345824146 /nfs/dbraw/zinc/82/41/46/345824146.db2.gz UWCMTWFMVSFIOP-PHDIDXHHSA-N -1 0 171.196 0.328 10 0 ACAERM C[C@H]1C[C@H](C)N(CC(=O)[O-])C1=O 307126625 345824636 /nfs/dbraw/zinc/82/46/36/345824636.db2.gz UWCMTWFMVSFIOP-WDSKDSINSA-N -1 0 171.196 0.328 10 0 ACAERM CNC(=O)C(F)(F)Br 307128689 345825891 /nfs/dbraw/zinc/82/58/91/345825891.db2.gz XKYLQBUPFXEJSY-UHFFFAOYSA-N -1 0 187.971 0.720 10 0 ACAERM Cn1cc(-c2ncccc2O)nn1 307128841 345826041 /nfs/dbraw/zinc/82/60/41/345826041.db2.gz JSZKHEVLDINWFG-UHFFFAOYSA-N -1 0 176.179 0.583 10 0 ACAERM C/C(=C\C(=O)[O-])CN(C)O 307134119 345829293 /nfs/dbraw/zinc/82/92/93/345829293.db2.gz ZSTMMCMSJPOQRU-HWKANZROSA-N -1 0 145.158 0.338 10 0 ACAERM FC(F)CCn1nn[n-]c1=S 307138449 345832495 /nfs/dbraw/zinc/83/24/95/345832495.db2.gz ZSLCPLCXHNKZPA-UHFFFAOYSA-N -1 0 180.183 0.617 10 0 ACAERM Cc1ncc(-c2nc(=O)o[n-]2)s1 307138323 345832699 /nfs/dbraw/zinc/83/26/99/345832699.db2.gz AFSDLDTUIMUQRR-UHFFFAOYSA-N -1 0 183.192 0.795 10 0 ACAERM CC/C=C/[C@H](O)C(=O)[O-] 307139815 345833758 /nfs/dbraw/zinc/83/37/58/345833758.db2.gz ARLVNBXVQLGNMI-BHYDHMSTSA-N -1 0 130.143 0.398 10 0 ACAERM Cn1ccc(C[C@@H](F)C(=O)[O-])n1 307140413 345834299 /nfs/dbraw/zinc/83/42/99/345834299.db2.gz CSDDUZZXOXDQMS-ZCFIWIBFSA-N -1 0 172.159 0.385 10 0 ACAERM Cn1ccc(C[C@H](F)C(=O)[O-])n1 307140412 345834329 /nfs/dbraw/zinc/83/43/29/345834329.db2.gz CSDDUZZXOXDQMS-LURJTMIESA-N -1 0 172.159 0.385 10 0 ACAERM Nc1cc(CC(=O)[O-])cnc1Cl 307141275 345834673 /nfs/dbraw/zinc/83/46/73/345834673.db2.gz DGOOIYFXEGQDJT-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM NC(=O)c1ccc([S-])cc1N 307141604 345835233 /nfs/dbraw/zinc/83/52/33/345835233.db2.gz DDCMAOIOSMBUCC-UHFFFAOYSA-N -1 0 168.221 0.656 10 0 ACAERM COC[C@@H]1OCC[C@H]1C(=O)[O-] 307142762 345836169 /nfs/dbraw/zinc/83/61/69/345836169.db2.gz KMVOVWZNUUSWAK-RITPCOANSA-N -1 0 160.169 0.123 10 0 ACAERM COC[C@H]1OCC[C@@H]1C(=O)[O-] 307142752 345836343 /nfs/dbraw/zinc/83/63/43/345836343.db2.gz KMVOVWZNUUSWAK-NTSWFWBYSA-N -1 0 160.169 0.123 10 0 ACAERM COC[C@@H]1OCC[C@@H]1C(=O)[O-] 307142768 345836391 /nfs/dbraw/zinc/83/63/91/345836391.db2.gz KMVOVWZNUUSWAK-WDSKDSINSA-N -1 0 160.169 0.123 10 0 ACAERM COC[C@H]1OCC[C@H]1C(=O)[O-] 307142757 345836561 /nfs/dbraw/zinc/83/65/61/345836561.db2.gz KMVOVWZNUUSWAK-PHDIDXHHSA-N -1 0 160.169 0.123 10 0 ACAERM NNc1cc(C(=O)[O-])nc(Cl)n1 307143600 345837154 /nfs/dbraw/zinc/83/71/54/345837154.db2.gz GVTLHQICQKNPKQ-UHFFFAOYSA-N -1 0 188.574 0.114 10 0 ACAERM O=C([O-])[C@H]1CSC(c2ccc[nH]2)=N1 307145033 345838108 /nfs/dbraw/zinc/83/81/08/345838108.db2.gz APHONUGBNUCCAF-ZCFIWIBFSA-N -1 0 196.231 0.961 10 0 ACAERM O=C([O-])[C@@H]1CSC(c2ccc[nH]2)=N1 307145032 345838336 /nfs/dbraw/zinc/83/83/36/345838336.db2.gz APHONUGBNUCCAF-LURJTMIESA-N -1 0 196.231 0.961 10 0 ACAERM C[C@H]1C[C@@H]1C(=O)Nc1cc(=O)[n-]o1 307145537 345838677 /nfs/dbraw/zinc/83/86/77/345838677.db2.gz GNOXKSAPKSKNPY-WHFBIAKZSA-N -1 0 182.179 0.562 10 0 ACAERM CC1(C)OCC[C@@]12OC(=O)[N-]C2=O 307145497 345838760 /nfs/dbraw/zinc/83/87/60/345838760.db2.gz JHQIFCWOVFMPFG-QMMMGPOBSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)Nc1cc(=O)[n-]o1 307145535 345838846 /nfs/dbraw/zinc/83/88/46/345838846.db2.gz GNOXKSAPKSKNPY-RFZPGFLSSA-N -1 0 182.179 0.562 10 0 ACAERM C[C@H]1C[C@H]1C(=O)Nc1cc(=O)[n-]o1 307145534 345839017 /nfs/dbraw/zinc/83/90/17/345839017.db2.gz GNOXKSAPKSKNPY-CRCLSJGQSA-N -1 0 182.179 0.562 10 0 ACAERM CC1(C)OCC[C@]12OC(=O)[N-]C2=O 307145496 345839030 /nfs/dbraw/zinc/83/90/30/345839030.db2.gz JHQIFCWOVFMPFG-MRVPVSSYSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)Nc1cc(=O)[n-]o1 307145536 345839040 /nfs/dbraw/zinc/83/90/40/345839040.db2.gz GNOXKSAPKSKNPY-UHNVWZDZSA-N -1 0 182.179 0.562 10 0 ACAERM CN(C=O)[C@]1(C(=O)[O-])CC[C@H]2C[C@H]21 307149162 345841928 /nfs/dbraw/zinc/84/19/28/345841928.db2.gz RKERIFKFNRLCDW-LKEWCRSYSA-N -1 0 183.207 0.328 10 0 ACAERM CN(C=O)[C@]1(C(=O)[O-])CC[C@@H]2C[C@@H]21 307149161 345842301 /nfs/dbraw/zinc/84/23/01/345842301.db2.gz RKERIFKFNRLCDW-BKPPORCPSA-N -1 0 183.207 0.328 10 0 ACAERM CC1(C)CN(C(=O)/C=C\C(=O)[O-])C1 307151224 345843345 /nfs/dbraw/zinc/84/33/45/345843345.db2.gz VNBPKXCUPCYXNW-ARJAWSKDSA-N -1 0 183.207 0.496 10 0 ACAERM CC[C@H]1C[C@H]1c1n[nH]c(=O)o1 307151176 345843486 /nfs/dbraw/zinc/84/34/86/345843486.db2.gz VIMPZBGYFOBZQA-CRCLSJGQSA-N -1 0 154.169 0.876 10 0 ACAERM Cc1cc([C@@H]2NC(=O)NC2=O)cs1 307151197 345843548 /nfs/dbraw/zinc/84/35/48/345843548.db2.gz VKXGIEGLUYJZPP-LURJTMIESA-N -1 0 196.231 0.937 10 0 ACAERM CC[C@@H]1C[C@@H]1c1n[nH]c(=O)o1 307151177 345843631 /nfs/dbraw/zinc/84/36/31/345843631.db2.gz VIMPZBGYFOBZQA-UHNVWZDZSA-N -1 0 154.169 0.876 10 0 ACAERM Cc1cc([C@H]2NC(=O)NC2=O)cs1 307151198 345843643 /nfs/dbraw/zinc/84/36/43/345843643.db2.gz VKXGIEGLUYJZPP-ZCFIWIBFSA-N -1 0 196.231 0.937 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H]2CCCC[C@H]2O1 307151592 345844075 /nfs/dbraw/zinc/84/40/75/345844075.db2.gz DTSFMZBNMLHBQM-PRJMDXOYSA-N -1 0 186.207 0.798 10 0 ACAERM Nc1cccc(-c2n[nH]c(=O)[n-]2)c1F 307151625 345844122 /nfs/dbraw/zinc/84/41/22/345844122.db2.gz FABOVENUWQEGRY-UHFFFAOYSA-N -1 0 194.169 0.486 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H]2CCCC[C@@H]2O1 307151590 345844169 /nfs/dbraw/zinc/84/41/69/345844169.db2.gz DTSFMZBNMLHBQM-CSMHCCOUSA-N -1 0 186.207 0.798 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H]2CCCC[C@@H]2O1 307151591 345844177 /nfs/dbraw/zinc/84/41/77/345844177.db2.gz DTSFMZBNMLHBQM-FXQIFTODSA-N -1 0 186.207 0.798 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H]2CCCC[C@H]2O1 307151593 345844516 /nfs/dbraw/zinc/84/45/16/345844516.db2.gz DTSFMZBNMLHBQM-RNJXMRFFSA-N -1 0 186.207 0.798 10 0 ACAERM Cc1cnn(C)c1-c1noc(=O)[n-]1 307153845 345846597 /nfs/dbraw/zinc/84/65/97/345846597.db2.gz BEYCNFKVWKQVSS-UHFFFAOYSA-N -1 0 180.167 0.072 10 0 ACAERM Cn1ccc(/C=C(/F)C(=O)[O-])n1 307162848 345854813 /nfs/dbraw/zinc/85/48/13/345854813.db2.gz YUXBACWHJFXVBW-GQCTYLIASA-N -1 0 170.143 0.815 10 0 ACAERM Nc1ccc(C(=O)[O-])nc1N1CCC1 307164074 345856513 /nfs/dbraw/zinc/85/65/13/345856513.db2.gz GJJUANVRFPQEHH-UHFFFAOYSA-N -1 0 193.206 0.572 10 0 ACAERM Nc1nccc(CC(=O)[O-])c1Cl 307165994 345857871 /nfs/dbraw/zinc/85/78/71/345857871.db2.gz NVHONFWVBLRUNP-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM C[C@H](O)C[N-]C(=O)C(F)(F)Cl 307169880 345862267 /nfs/dbraw/zinc/86/22/67/345862267.db2.gz ZHFKMQUTLUYLAM-VKHMYHEASA-N -1 0 187.573 0.315 10 0 ACAERM O=C([O-])/C=C1/CCn2ccnc21 307169317 345862324 /nfs/dbraw/zinc/86/23/24/345862324.db2.gz XUVURUMVRADXJY-WAYWQWQTSA-N -1 0 164.164 0.755 10 0 ACAERM CC(F)(F)c1nc(N)nc(=S)[n-]1 307173483 345864861 /nfs/dbraw/zinc/86/48/61/345864861.db2.gz RPKCTZVZTUTNGI-UHFFFAOYSA-N -1 0 192.194 0.854 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCOC1(C)C 307179053 345869085 /nfs/dbraw/zinc/86/90/85/345869085.db2.gz HVSDUSSJHDIXAK-MRVPVSSYSA-N -1 0 174.196 0.655 10 0 ACAERM O=C(c1cc(=O)[n-]o1)N1CCCC1 307179166 345869178 /nfs/dbraw/zinc/86/91/78/345869178.db2.gz JYOLNUUARNMLDN-UHFFFAOYSA-N -1 0 182.179 0.616 10 0 ACAERM CO[C@]1(C(=O)[O-])CCOC1(C)C 307179055 345869330 /nfs/dbraw/zinc/86/93/30/345869330.db2.gz HVSDUSSJHDIXAK-QMMMGPOBSA-N -1 0 174.196 0.655 10 0 ACAERM O=C([O-])[C@H]1CC[C@]2(CCOC2)O1 307180377 345869613 /nfs/dbraw/zinc/86/96/13/345869613.db2.gz OEHRNMNROLFJSB-HTRCEHHLSA-N -1 0 172.180 0.409 10 0 ACAERM O=C([O-])[C@H]1CC[C@@]2(CCOC2)O1 307180379 345869674 /nfs/dbraw/zinc/86/96/74/345869674.db2.gz OEHRNMNROLFJSB-SVRRBLITSA-N -1 0 172.180 0.409 10 0 ACAERM O=C([O-])[C@@H]1CC[C@]2(CCOC2)O1 307180378 345869711 /nfs/dbraw/zinc/86/97/11/345869711.db2.gz OEHRNMNROLFJSB-POYBYMJQSA-N -1 0 172.180 0.409 10 0 ACAERM Cn1cc(/C=C(/F)C(=O)[O-])nn1 307180784 345870484 /nfs/dbraw/zinc/87/04/84/345870484.db2.gz PGWHTYSTAIYZLD-GORDUTHDSA-N -1 0 171.131 0.210 10 0 ACAERM O=C1[N-]C(=O)[C@]2(CC[C@H]3C[C@H]32)O1 307180716 345870532 /nfs/dbraw/zinc/87/05/32/345870532.db2.gz PCGOJBNGMTUVSR-CPDSJTNBSA-N -1 0 167.164 0.422 10 0 ACAERM Nc1ccnc(CC(=O)[O-])c1F 307183423 345871675 /nfs/dbraw/zinc/87/16/75/345871675.db2.gz YAAUJOBQOPWRBM-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM CCCNC(=S)[N-]C#N 307182730 345871827 /nfs/dbraw/zinc/87/18/27/345871827.db2.gz VTQSPGPKLCVWIJ-UHFFFAOYSA-N -1 0 143.215 0.342 10 0 ACAERM Cn1ncnc1-c1ncccc1O 307185478 345873817 /nfs/dbraw/zinc/87/38/17/345873817.db2.gz SBYWINDKJRMDLD-UHFFFAOYSA-N -1 0 176.179 0.583 10 0 ACAERM COc1ccnc(CC(=O)[O-])c1F 307186769 345874502 /nfs/dbraw/zinc/87/45/02/345874502.db2.gz MZBMMVJCWVRFFD-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM O=C([O-])[C@H](F)Cc1csnn1 307192243 345877916 /nfs/dbraw/zinc/87/79/16/345877916.db2.gz CGCOVROAPPDNEZ-SCSAIBSYSA-N -1 0 176.172 0.503 10 0 ACAERM O=C([O-])[C@@H](F)Cc1csnn1 307192241 345877993 /nfs/dbraw/zinc/87/79/93/345877993.db2.gz CGCOVROAPPDNEZ-BYPYZUCNSA-N -1 0 176.172 0.503 10 0 ACAERM CC1(C)C[C@H]([C@@](C)(O)C(=O)[O-])CO1 307192522 345878328 /nfs/dbraw/zinc/87/83/28/345878328.db2.gz DBUONPMWSSZWAC-IMTBSYHQSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)C[C@H]([C@](C)(O)C(=O)[O-])CO1 307192524 345878582 /nfs/dbraw/zinc/87/85/82/345878582.db2.gz DBUONPMWSSZWAC-RCOVLWMOSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)C[C@@H]([C@@](C)(O)C(=O)[O-])CO1 307192521 345878627 /nfs/dbraw/zinc/87/86/27/345878627.db2.gz DBUONPMWSSZWAC-HZGVNTEJSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([N-]c1cnoc1)c1ccon1 307192711 345878691 /nfs/dbraw/zinc/87/86/91/345878691.db2.gz MLCSAHJUADNEBA-UHFFFAOYSA-N -1 0 179.135 0.915 10 0 ACAERM CC1(C)C[C@@H]([C@](C)(O)C(=O)[O-])CO1 307192523 345878726 /nfs/dbraw/zinc/87/87/26/345878726.db2.gz DBUONPMWSSZWAC-MUWHJKNJSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(NC(=O)c2cc(=O)[n-]o2)CC1 307197509 345882994 /nfs/dbraw/zinc/88/29/94/345882994.db2.gz VZFAWPSTHNIJQY-UHFFFAOYSA-N -1 0 182.179 0.663 10 0 ACAERM CO[N-]C(=O)C(=O)C(C)(C)C 307205596 345889745 /nfs/dbraw/zinc/88/97/45/345889745.db2.gz GSIOZERDKYFFEZ-UHFFFAOYSA-N -1 0 159.185 0.279 10 0 ACAERM Nc1cc(F)cnc1NCC(=O)[O-] 307208758 345891969 /nfs/dbraw/zinc/89/19/69/345891969.db2.gz KQLGXBFHDRQICN-UHFFFAOYSA-N -1 0 185.158 0.299 10 0 ACAERM CC1(C)SC[C@@H]1NC(=O)C(=O)[O-] 307209752 345892737 /nfs/dbraw/zinc/89/27/37/345892737.db2.gz LKXFCVWYXICJGA-BYPYZUCNSA-N -1 0 189.236 0.081 10 0 ACAERM CC1(C)SC[C@H]1NC(=O)C(=O)[O-] 307209753 345892919 /nfs/dbraw/zinc/89/29/19/345892919.db2.gz LKXFCVWYXICJGA-SCSAIBSYSA-N -1 0 189.236 0.081 10 0 ACAERM C[C@@H](C(=O)[O-])N1CCCCN1 307210642 345893223 /nfs/dbraw/zinc/89/32/23/345893223.db2.gz MORDEVGMBXMWSJ-LURJTMIESA-N -1 0 158.201 0.060 10 0 ACAERM C[C@H](C(=O)[O-])N1CCCCN1 307210643 345893459 /nfs/dbraw/zinc/89/34/59/345893459.db2.gz MORDEVGMBXMWSJ-ZCFIWIBFSA-N -1 0 158.201 0.060 10 0 ACAERM Cn1ncnc1[C@@H]1CC[C@H]1C(=O)[O-] 307212177 345894586 /nfs/dbraw/zinc/89/45/86/345894586.db2.gz VBYQUHYDDGRWCB-PHDIDXHHSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1ncnc1[C@H]1CC[C@H]1C(=O)[O-] 307212175 345894677 /nfs/dbraw/zinc/89/46/77/345894677.db2.gz VBYQUHYDDGRWCB-NTSWFWBYSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1ncnc1[C@H]1CC[C@@H]1C(=O)[O-] 307212181 345894701 /nfs/dbraw/zinc/89/47/01/345894701.db2.gz VBYQUHYDDGRWCB-WDSKDSINSA-N -1 0 181.195 0.393 10 0 ACAERM Cn1ncnc1[C@@H]1CC[C@@H]1C(=O)[O-] 307212179 345894887 /nfs/dbraw/zinc/89/48/87/345894887.db2.gz VBYQUHYDDGRWCB-RITPCOANSA-N -1 0 181.195 0.393 10 0 ACAERM CN(C)C(=O)c1cc(=O)[n-]o1 307211468 345894938 /nfs/dbraw/zinc/89/49/38/345894938.db2.gz SSIPXFKTVDWYDZ-UHFFFAOYSA-N -1 0 156.141 0.082 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CC[C@@H]2C[C@@H]21 307214481 345896203 /nfs/dbraw/zinc/89/62/03/345896203.db2.gz RSDPTNZAQKCOKL-MVIOUDGNSA-N -1 0 156.181 0.478 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CC[C@H]2C[C@H]21 307214478 345896269 /nfs/dbraw/zinc/89/62/69/345896269.db2.gz RSDPTNZAQKCOKL-BDVNFPICSA-N -1 0 156.181 0.478 10 0 ACAERM CC1(C(=O)[O-])CN(c2ncns2)C1 307215158 345896427 /nfs/dbraw/zinc/89/64/27/345896427.db2.gz KZJFRPMLRXXUKD-UHFFFAOYSA-N -1 0 199.235 0.449 10 0 ACAERM Nc1ncc(CC(=O)[O-])cc1F 307216730 345897853 /nfs/dbraw/zinc/89/78/53/345897853.db2.gz UIRVWXVAVYVJRM-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Nc1nc(CC(=O)[O-])ccc1Cl 307218078 345898933 /nfs/dbraw/zinc/89/89/33/345898933.db2.gz VGNSDENFKYQWFP-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Cc1ncc(-n2nn[n-]c2=S)cn1 307227583 345904719 /nfs/dbraw/zinc/90/47/19/345904719.db2.gz WWXVZARDVWQIKT-UHFFFAOYSA-N -1 0 194.223 0.049 10 0 ACAERM O=C([O-])/C(F)=C/c1csnn1 307227259 345904808 /nfs/dbraw/zinc/90/48/08/345904808.db2.gz WKFXPGWSLUBMTC-RJRFIUFISA-N -1 0 174.156 0.933 10 0 ACAERM O=C([O-])c1coc(Cn2cncn2)n1 307228193 345905467 /nfs/dbraw/zinc/90/54/67/345905467.db2.gz XUWSUTWEVJXXRS-UHFFFAOYSA-N -1 0 194.150 0.013 10 0 ACAERM O=C([O-])[C@@H](F)Cc1ccc[nH]1 307229109 345905902 /nfs/dbraw/zinc/90/59/02/345905902.db2.gz KUWDLSSHKLFVOR-LURJTMIESA-N -1 0 157.144 0.980 10 0 ACAERM O=C([O-])[C@H](F)Cc1ccc[nH]1 307229110 345906079 /nfs/dbraw/zinc/90/60/79/345906079.db2.gz KUWDLSSHKLFVOR-ZCFIWIBFSA-N -1 0 157.144 0.980 10 0 ACAERM Cc1nnsc1[C@@H]1OC(=O)[N-]C1=O 307232115 345908927 /nfs/dbraw/zinc/90/89/27/345908927.db2.gz LHHCOJOQDOCYFE-VKHMYHEASA-N -1 0 199.191 0.154 10 0 ACAERM Cc1nnsc1[C@H]1OC(=O)[N-]C1=O 307232104 345908986 /nfs/dbraw/zinc/90/89/86/345908986.db2.gz LHHCOJOQDOCYFE-GSVOUGTGSA-N -1 0 199.191 0.154 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CN(C(N)=O)C1 307232413 345909621 /nfs/dbraw/zinc/90/96/21/345909621.db2.gz OWSZCYNRITYJIK-RITPCOANSA-N -1 0 186.211 0.108 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CN(C(N)=O)C1 307232414 345909647 /nfs/dbraw/zinc/90/96/47/345909647.db2.gz OWSZCYNRITYJIK-WDSKDSINSA-N -1 0 186.211 0.108 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CN(C(N)=O)C1 307232411 345909720 /nfs/dbraw/zinc/90/97/20/345909720.db2.gz OWSZCYNRITYJIK-NTSWFWBYSA-N -1 0 186.211 0.108 10 0 ACAERM CNc1nc(-c2n[nH]c(=O)[n-]2)cs1 307233335 345910211 /nfs/dbraw/zinc/91/02/11/345910211.db2.gz DHLJNJLAHURPNL-UHFFFAOYSA-N -1 0 197.223 0.263 10 0 ACAERM Cc1ccoc1Cn1nn[n-]c1=S 307233162 345910447 /nfs/dbraw/zinc/91/04/47/345910447.db2.gz PTRBOIADIYGAOB-UHFFFAOYSA-N -1 0 196.235 0.912 10 0 ACAERM COCc1cc(=O)n([C@H]2CCOC2)[n-]1 307234262 345910742 /nfs/dbraw/zinc/91/07/42/345910742.db2.gz MIOMQYKIJRRJOP-QMMMGPOBSA-N -1 0 198.222 0.697 10 0 ACAERM COCc1cc(=O)n([C@@H]2CCOC2)[n-]1 307234252 345910846 /nfs/dbraw/zinc/91/08/46/345910846.db2.gz MIOMQYKIJRRJOP-MRVPVSSYSA-N -1 0 198.222 0.697 10 0 ACAERM CSCSc1n[nH]c(=O)[n-]1 307235797 345912033 /nfs/dbraw/zinc/91/20/33/345912033.db2.gz FTPIRCIBTDXMCE-UHFFFAOYSA-N -1 0 177.254 0.923 10 0 ACAERM CN1CC(n2cccc2C(=O)[O-])C1 307236232 345912414 /nfs/dbraw/zinc/91/24/14/345912414.db2.gz NLGXROZIJCIAMJ-UHFFFAOYSA-N -1 0 180.207 0.673 10 0 ACAERM CC1(C)CN(C(=O)/C=C/C(=O)[O-])C1 307236359 345912672 /nfs/dbraw/zinc/91/26/72/345912672.db2.gz VNBPKXCUPCYXNW-ONEGZZNKSA-N -1 0 183.207 0.496 10 0 ACAERM C[C@@]1(c2nnc(C(=O)[O-])o2)C[C@@H]1F 307241795 345916375 /nfs/dbraw/zinc/91/63/75/345916375.db2.gz IHEGTQMIAQBAQK-CLTAVNFZSA-N -1 0 186.142 0.767 10 0 ACAERM C[C@]1(c2nnc(C(=O)[O-])o2)C[C@H]1F 307242102 345916414 /nfs/dbraw/zinc/91/64/14/345916414.db2.gz IHEGTQMIAQBAQK-NFNCENRGSA-N -1 0 186.142 0.767 10 0 ACAERM C[C@]1(c2nnc(C(=O)[O-])o2)C[C@@H]1F 307242103 345916495 /nfs/dbraw/zinc/91/64/95/345916495.db2.gz IHEGTQMIAQBAQK-NOWQDGDBSA-N -1 0 186.142 0.767 10 0 ACAERM C[C@@]1(c2nnc(C(=O)[O-])o2)C[C@H]1F 307242104 345916548 /nfs/dbraw/zinc/91/65/48/345916548.db2.gz IHEGTQMIAQBAQK-WVBDSBKLSA-N -1 0 186.142 0.767 10 0 ACAERM O=C([O-])C(=O)NC[C@@H]1C[C@H]2C=C[C@@H]1C2 307241942 345916626 /nfs/dbraw/zinc/91/66/26/345916626.db2.gz JAZXPUMPPDLTNG-RNJXMRFFSA-N -1 0 195.218 0.399 10 0 ACAERM CC=CCNc1n[nH]c(=O)[n-]c1=O 307245004 345918957 /nfs/dbraw/zinc/91/89/57/345918957.db2.gz LZASHKISPKUTCF-NSCUHMNNSA-N -1 0 182.183 0.271 10 0 ACAERM Cc1c[nH]c(=S)n1[C@H]1CO[N-]C1=O 307246115 345919121 /nfs/dbraw/zinc/91/91/21/345919121.db2.gz XGURMSOYLRHHGZ-YFKPBYRVSA-N -1 0 199.235 0.083 10 0 ACAERM Cc1c[nH]c(=S)n1[C@@H]1CO[N-]C1=O 307246114 345919157 /nfs/dbraw/zinc/91/91/57/345919157.db2.gz XGURMSOYLRHHGZ-RXMQYKEDSA-N -1 0 199.235 0.083 10 0 ACAERM CC1(C)OCc2cnc(=O)[nH]c21 307246898 345919804 /nfs/dbraw/zinc/91/98/04/345919804.db2.gz YYLGWKPECRDEGJ-UHFFFAOYSA-N -1 0 166.180 0.948 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)c1cc(=O)[n-]o1 307249724 345921973 /nfs/dbraw/zinc/92/19/73/345921973.db2.gz OTYDTGNDUZOMAD-RFZPGFLSSA-N -1 0 182.179 0.518 10 0 ACAERM Cn1ccnc1[N-]c1nnc(CN)o1 307249698 345922301 /nfs/dbraw/zinc/92/23/01/345922301.db2.gz ORDROVZXXMLSDJ-UHFFFAOYSA-N -1 0 194.198 0.005 10 0 ACAERM C[C@H]1CCC[C@]1(CO)C(=O)[O-] 307252046 345923592 /nfs/dbraw/zinc/92/35/92/345923592.db2.gz RIGHOSYOFKPNTP-POYBYMJQSA-N -1 0 158.197 0.870 10 0 ACAERM C[C@H]1CCC[C@@]1(CO)C(=O)[O-] 307252048 345923711 /nfs/dbraw/zinc/92/37/11/345923711.db2.gz RIGHOSYOFKPNTP-XPUUQOCRSA-N -1 0 158.197 0.870 10 0 ACAERM C[C@@H]1CCC[C@]1(CO)C(=O)[O-] 307252045 345923721 /nfs/dbraw/zinc/92/37/21/345923721.db2.gz RIGHOSYOFKPNTP-HTRCEHHLSA-N -1 0 158.197 0.870 10 0 ACAERM C[C@@H]1CCC[C@@]1(CO)C(=O)[O-] 307252047 345923774 /nfs/dbraw/zinc/92/37/74/345923774.db2.gz RIGHOSYOFKPNTP-SVRRBLITSA-N -1 0 158.197 0.870 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 307253000 345924508 /nfs/dbraw/zinc/92/45/08/345924508.db2.gz UGZSVFAPJWOBDW-QYNIQEEDSA-N -1 0 171.196 0.232 10 0 ACAERM CSCC(=O)Nc1cc(=O)[n-]o1 307255636 345927389 /nfs/dbraw/zinc/92/73/89/345927389.db2.gz BJGUIGYHVVLORZ-UHFFFAOYSA-N -1 0 188.208 0.269 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@](C)(O)C(=O)[O-] 307256616 345927812 /nfs/dbraw/zinc/92/78/12/345927812.db2.gz CJUGJEVDIIGPOT-JCGDXUMPSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H](c1nc(=O)o[n-]1)n1ccnc1 307256608 345927816 /nfs/dbraw/zinc/92/78/16/345927816.db2.gz CJJBHEKDTOKKPS-YFKPBYRVSA-N -1 0 180.167 0.169 10 0 ACAERM C[C@H](c1nc(=O)o[n-]1)n1ccnc1 307256605 345927982 /nfs/dbraw/zinc/92/79/82/345927982.db2.gz CJJBHEKDTOKKPS-RXMQYKEDSA-N -1 0 180.167 0.169 10 0 ACAERM CC1(C)C[C@]2(CO1)OC(=O)[N-]C2=O 307260129 345930949 /nfs/dbraw/zinc/93/09/49/345930949.db2.gz MAZLWSFNYURURS-MRVPVSSYSA-N -1 0 185.179 0.191 10 0 ACAERM CC1(C)C[C@@]2(CO1)OC(=O)[N-]C2=O 307260130 345931047 /nfs/dbraw/zinc/93/10/47/345931047.db2.gz MAZLWSFNYURURS-QMMMGPOBSA-N -1 0 185.179 0.191 10 0 ACAERM S=c1[n-]nc([C@@H]2[C@H]3COC[C@H]32)o1 307261694 345932245 /nfs/dbraw/zinc/93/22/45/345932245.db2.gz VNCGNSFAIIPOPK-SCDXWVJYSA-N -1 0 184.220 0.718 10 0 ACAERM O=C(c1cc(=O)[n-]o1)N1CC(F)C1 307266062 345935102 /nfs/dbraw/zinc/93/51/02/345935102.db2.gz ZADCNNUFAUUDHB-UHFFFAOYSA-N -1 0 186.142 0.174 10 0 ACAERM CSCc1noc(C(=O)[O-])n1 307269573 345937140 /nfs/dbraw/zinc/93/71/40/345937140.db2.gz HASIMWZPUWLLFO-UHFFFAOYSA-N -1 0 174.181 0.631 10 0 ACAERM O=CN[C@]1(C(=O)[O-])CCC[C@@H]2C[C@@H]21 307269769 345937665 /nfs/dbraw/zinc/93/76/65/345937665.db2.gz HFCQMVRYEOAXOV-BKPPORCPSA-N -1 0 183.207 0.376 10 0 ACAERM O=CN[C@]1(C(=O)[O-])CCC[C@H]2C[C@H]21 307269771 345937822 /nfs/dbraw/zinc/93/78/22/345937822.db2.gz HFCQMVRYEOAXOV-LKEWCRSYSA-N -1 0 183.207 0.376 10 0 ACAERM Cc1nccc(-c2n[n-]c(=O)o2)n1 307273194 345939708 /nfs/dbraw/zinc/93/97/08/345939708.db2.gz IAKNVOFQLCECEJ-UHFFFAOYSA-N -1 0 178.151 0.128 10 0 ACAERM O=c1cc([O-])nc(-c2cn[nH]c2)[nH]1 307274659 345941051 /nfs/dbraw/zinc/94/10/51/345941051.db2.gz ZSZMUALTEQDIGL-UHFFFAOYSA-N -1 0 178.151 0.278 10 0 ACAERM Nc1ccc(CC(=O)[O-])nc1F 307276831 345942434 /nfs/dbraw/zinc/94/24/34/345942434.db2.gz YABYAXYUCPCVOK-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM C[S@@](=O)N1CCC[C@]1(C)C(=O)[O-] 307280654 345944117 /nfs/dbraw/zinc/94/41/17/345944117.db2.gz ZKKONVUFUVJKRD-JMCQJSRRSA-N -1 0 191.252 0.219 10 0 ACAERM Cc1ccc(-c2n[nH]c(=O)[n-]2)nc1 307280387 345944128 /nfs/dbraw/zinc/94/41/28/345944128.db2.gz YYHZADCOLGHQLX-UHFFFAOYSA-N -1 0 176.179 0.468 10 0 ACAERM C[S@@](=O)N1CCCC[C@H]1C(=O)[O-] 307279603 345944136 /nfs/dbraw/zinc/94/41/36/345944136.db2.gz XKIPVJGIIAXUNU-PWCHPLFNSA-N -1 0 191.252 0.219 10 0 ACAERM C[S@@](=O)N1CCC[C@@]1(C)C(=O)[O-] 307280655 345944139 /nfs/dbraw/zinc/94/41/39/345944139.db2.gz ZKKONVUFUVJKRD-JVXZTZIISA-N -1 0 191.252 0.219 10 0 ACAERM C[S@](=O)N1CCCC[C@H]1C(=O)[O-] 307279604 345944274 /nfs/dbraw/zinc/94/42/74/345944274.db2.gz XKIPVJGIIAXUNU-QTTZVWFDSA-N -1 0 191.252 0.219 10 0 ACAERM C[S@](=O)N1CCC[C@@]1(C)C(=O)[O-] 307280657 345944326 /nfs/dbraw/zinc/94/43/26/345944326.db2.gz ZKKONVUFUVJKRD-MADCSZMMSA-N -1 0 191.252 0.219 10 0 ACAERM C[S@](=O)N1CCC[C@]1(C)C(=O)[O-] 307280656 345944387 /nfs/dbraw/zinc/94/43/87/345944387.db2.gz ZKKONVUFUVJKRD-KRTXAFLBSA-N -1 0 191.252 0.219 10 0 ACAERM C[C@H]1[C@H](C)C[C@]12OC(=O)[N-]C2=O 307286921 345948065 /nfs/dbraw/zinc/94/80/65/345948065.db2.gz SMRGMPMZTLWJDE-FOHZUACHSA-N -1 0 169.180 0.668 10 0 ACAERM C[C@@H]1C[C@]2(OC(=O)[N-]C2=O)[C@@H]1C 307286923 345948093 /nfs/dbraw/zinc/94/80/93/345948093.db2.gz SMRGMPMZTLWJDE-LRMHIPNDSA-N -1 0 169.180 0.668 10 0 ACAERM C[C@@H]1C[C@@]2(OC(=O)[N-]C2=O)[C@@H]1C 307286924 345948309 /nfs/dbraw/zinc/94/83/09/345948309.db2.gz SMRGMPMZTLWJDE-OKMMGKLZSA-N -1 0 169.180 0.668 10 0 ACAERM C[C@H]1[C@H](C)C[C@@]12OC(=O)[N-]C2=O 307286922 345948338 /nfs/dbraw/zinc/94/83/38/345948338.db2.gz SMRGMPMZTLWJDE-GLDDHUGJSA-N -1 0 169.180 0.668 10 0 ACAERM CC(C)C(=O)Nc1cc(=O)[n-]o1 307291301 345950787 /nfs/dbraw/zinc/95/07/87/345950787.db2.gz BCNOTOCJYKLEIL-UHFFFAOYSA-N -1 0 170.168 0.562 10 0 ACAERM C[C@]1(c2n[nH]c(=O)[n-]2)CCCS1 307299887 345955388 /nfs/dbraw/zinc/95/53/88/345955388.db2.gz ZEITWPXATQYJJX-SSDOTTSWSA-N -1 0 185.252 0.840 10 0 ACAERM C[C@@]1(c2n[nH]c(=O)[n-]2)CCCS1 307299888 345955458 /nfs/dbraw/zinc/95/54/58/345955458.db2.gz ZEITWPXATQYJJX-ZETCQYMHSA-N -1 0 185.252 0.840 10 0 ACAERM CC(C(=O)[O-])=C1COCCOC1 307302790 345957221 /nfs/dbraw/zinc/95/72/21/345957221.db2.gz ZGNYKRFRAVYULL-UHFFFAOYSA-N -1 0 172.180 0.434 10 0 ACAERM Nc1ncc(F)cc1CC(=O)[O-] 307302588 345957236 /nfs/dbraw/zinc/95/72/36/345957236.db2.gz NSBXUBPHEXHUHF-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM O=C([O-])[C@@H]1CC12COCCOC2 307303156 345957453 /nfs/dbraw/zinc/95/74/53/345957453.db2.gz DQUYNJBVQHTIOO-LURJTMIESA-N -1 0 172.180 0.124 10 0 ACAERM O=C([O-])[C@H]1CC12COCCOC2 307303162 345957773 /nfs/dbraw/zinc/95/77/73/345957773.db2.gz DQUYNJBVQHTIOO-ZCFIWIBFSA-N -1 0 172.180 0.124 10 0 ACAERM O=C([O-])Cc1cnc(CO)s1 307303964 345958331 /nfs/dbraw/zinc/95/83/31/345958331.db2.gz GSIFMDPNMMMARJ-UHFFFAOYSA-N -1 0 173.193 0.263 10 0 ACAERM C[C@H]1[C@H](C)C[C@]1(NC=O)C(=O)[O-] 307305323 345958834 /nfs/dbraw/zinc/95/88/34/345958834.db2.gz XCZZQGVKDYAKHH-GKROBHDKSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H]1C[C@@](NC=O)(C(=O)[O-])[C@@H]1C 307305324 345959394 /nfs/dbraw/zinc/95/93/94/345959394.db2.gz XCZZQGVKDYAKHH-JKMUOGBPSA-N -1 0 171.196 0.232 10 0 ACAERM Nc1cnc(CC(=O)[O-])c(Cl)c1 307306550 345959952 /nfs/dbraw/zinc/95/99/52/345959952.db2.gz TVYZERCIFSOWIZ-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Cn1[n-]c(Br)cc1=N 307315785 345966188 /nfs/dbraw/zinc/96/61/88/345966188.db2.gz YYBZIIPHLRJACC-UHFFFAOYSA-N -1 0 176.017 0.595 10 0 ACAERM O=C([O-])CN1C(=O)C2CCC1CC2 307316246 345966446 /nfs/dbraw/zinc/96/64/46/345966446.db2.gz NFIPWDCGKQLHLS-UHFFFAOYSA-N -1 0 183.207 0.472 10 0 ACAERM Cc1nnc2[n-]c(NN)nc(C)c1-2 307317907 345967150 /nfs/dbraw/zinc/96/71/50/345967150.db2.gz PMOOHTCXFWWPDF-UHFFFAOYSA-N -1 0 178.199 0.255 10 0 ACAERM Cc1cnn(Cc2nc(=S)o[n-]2)c1 307318389 345967651 /nfs/dbraw/zinc/96/76/51/345967651.db2.gz QLTWLDWOYMTEPJ-UHFFFAOYSA-N -1 0 196.235 0.912 10 0 ACAERM CN1CCCN([C@@H](F)C(=O)[O-])C1=O 307318327 345967715 /nfs/dbraw/zinc/96/77/15/345967715.db2.gz QHCHSUOLFJPBGZ-RXMQYKEDSA-N -1 0 190.174 0.124 10 0 ACAERM CN1CCCN([C@H](F)C(=O)[O-])C1=O 307318328 345967815 /nfs/dbraw/zinc/96/78/15/345967815.db2.gz QHCHSUOLFJPBGZ-YFKPBYRVSA-N -1 0 190.174 0.124 10 0 ACAERM CC(C)(C)Nc1n[nH]c(=O)[n-]c1=O 307321022 345969189 /nfs/dbraw/zinc/96/91/89/345969189.db2.gz WGJOBNTZCPABKK-UHFFFAOYSA-N -1 0 184.199 0.493 10 0 ACAERM CC(=O)CSc1n[nH]c(=O)[n-]1 307321405 345969224 /nfs/dbraw/zinc/96/92/24/345969224.db2.gz QKICUDUFQWFLMG-UHFFFAOYSA-N -1 0 173.197 0.191 10 0 ACAERM Cc1nnsc1-c1nc(=O)o[n-]1 307321848 345969956 /nfs/dbraw/zinc/96/99/56/345969956.db2.gz XGGVGNNRSQXRRP-UHFFFAOYSA-N -1 0 184.180 0.190 10 0 ACAERM C[C@@H]1C[C@H]1[C@@](C)(O)C(=O)[O-] 307322768 345970410 /nfs/dbraw/zinc/97/04/10/345970410.db2.gz CJUGJEVDIIGPOT-WYDQCIBASA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1C[C@H]1[C@](C)(O)C(=O)[O-] 307322791 345970694 /nfs/dbraw/zinc/97/06/94/345970694.db2.gz CJUGJEVDIIGPOT-XAHCXIQSSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1C[C@@H]1[C@](C)(O)C(=O)[O-] 307322800 345970697 /nfs/dbraw/zinc/97/06/97/345970697.db2.gz CJUGJEVDIIGPOT-ZDLURKLDSA-N -1 0 144.170 0.478 10 0 ACAERM CC1(C)OCC[C@@H]1[C@@](C)(O)C(=O)[O-] 307324493 345971538 /nfs/dbraw/zinc/97/15/38/345971538.db2.gz HSCVHNYYVJLFQG-IMTBSYHQSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)OCC[C@H]1[C@](C)(O)C(=O)[O-] 307324495 345971613 /nfs/dbraw/zinc/97/16/13/345971613.db2.gz HSCVHNYYVJLFQG-MUWHJKNJSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)OCC[C@@H]1[C@](C)(O)C(=O)[O-] 307324497 345971615 /nfs/dbraw/zinc/97/16/15/345971615.db2.gz HSCVHNYYVJLFQG-RCOVLWMOSA-N -1 0 188.223 0.637 10 0 ACAERM CC1(C)OCC[C@H]1[C@@](C)(O)C(=O)[O-] 307324490 345971812 /nfs/dbraw/zinc/97/18/12/345971812.db2.gz HSCVHNYYVJLFQG-HZGVNTEJSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])C=C1COCCOC1 307325557 345972435 /nfs/dbraw/zinc/97/24/35/345972435.db2.gz IKWBWKHNUVVBLR-UHFFFAOYSA-N -1 0 158.153 0.044 10 0 ACAERM Cc1nccn([C@H](F)C(=O)[O-])c1=O 307325819 345972696 /nfs/dbraw/zinc/97/26/96/345972696.db2.gz MJGCYSJDVDAXRT-YFKPBYRVSA-N -1 0 186.142 0.104 10 0 ACAERM Cc1nccn([C@@H](F)C(=O)[O-])c1=O 307325818 345973014 /nfs/dbraw/zinc/97/30/14/345973014.db2.gz MJGCYSJDVDAXRT-RXMQYKEDSA-N -1 0 186.142 0.104 10 0 ACAERM CO[C@@H]1C(=O)N([C@H]2CCOC2)N=C1C 307326722 345973227 /nfs/dbraw/zinc/97/32/27/345973227.db2.gz NNZBCWWHYFSXLP-YUMQZZPRSA-N -1 0 198.222 0.008 10 0 ACAERM CO[C@@H]1C(=O)N([C@@H]2CCOC2)N=C1C 307326721 345973184 /nfs/dbraw/zinc/97/31/84/345973184.db2.gz NNZBCWWHYFSXLP-SFYZADRCSA-N -1 0 198.222 0.008 10 0 ACAERM CO[C@H]1C(=O)N([C@@H]2CCOC2)N=C1C 307326718 345973190 /nfs/dbraw/zinc/97/31/90/345973190.db2.gz NNZBCWWHYFSXLP-HTQZYQBOSA-N -1 0 198.222 0.008 10 0 ACAERM CO[C@H]1C(=O)N([C@H]2CCOC2)N=C1C 307326719 345973407 /nfs/dbraw/zinc/97/34/07/345973407.db2.gz NNZBCWWHYFSXLP-JGVFFNPUSA-N -1 0 198.222 0.008 10 0 ACAERM COc1cc(-c2n[nH]c(=O)[n-]2)sn1 307328078 345974303 /nfs/dbraw/zinc/97/43/03/345974303.db2.gz VJFNFNQJHJGXCJ-UHFFFAOYSA-N -1 0 198.207 0.230 10 0 ACAERM O=C([O-])C1([C@H]2COC[C@@H]2O)CCC1 307334779 345977667 /nfs/dbraw/zinc/97/76/67/345977667.db2.gz MCVZJKBSDZCSTR-BQBZGAKWSA-N -1 0 186.207 0.249 10 0 ACAERM O=C([O-])C1([C@@H]2COC[C@@H]2O)CCC1 307334783 345977731 /nfs/dbraw/zinc/97/77/31/345977731.db2.gz MCVZJKBSDZCSTR-RQJHMYQMSA-N -1 0 186.207 0.249 10 0 ACAERM O=C([O-])C1([C@@H]2COC[C@H]2O)CCC1 307334781 345977804 /nfs/dbraw/zinc/97/78/04/345977804.db2.gz MCVZJKBSDZCSTR-RNFRBKRXSA-N -1 0 186.207 0.249 10 0 ACAERM O=C([O-])C1([C@H]2COC[C@H]2O)CCC1 307334780 345977807 /nfs/dbraw/zinc/97/78/07/345977807.db2.gz MCVZJKBSDZCSTR-NKWVEPMBSA-N -1 0 186.207 0.249 10 0 ACAERM Cn1ncc(C(C)(C)CC(=O)[O-])n1 307334389 345977846 /nfs/dbraw/zinc/97/78/46/345977846.db2.gz AVEJNTPMZXTXOH-UHFFFAOYSA-N -1 0 183.211 0.567 10 0 ACAERM Cc1nc(=O)[n-]n1-c1cccnc1 307344188 345983634 /nfs/dbraw/zinc/98/36/34/345983634.db2.gz YPSCZDJSPJQPSQ-UHFFFAOYSA-N -1 0 176.179 0.676 10 0 ACAERM CCC(=O)N1CC[C@@H]1C(=O)[O-] 307344893 345984412 /nfs/dbraw/zinc/98/44/12/345984412.db2.gz VTJBKVPNPOFCNQ-RXMQYKEDSA-N -1 0 157.169 0.082 10 0 ACAERM CCC(=O)N1CC[C@H]1C(=O)[O-] 307344894 345984426 /nfs/dbraw/zinc/98/44/26/345984426.db2.gz VTJBKVPNPOFCNQ-YFKPBYRVSA-N -1 0 157.169 0.082 10 0 ACAERM CC1(C)CC2(C1)OC(=O)[N-]C2=O 307347563 345985876 /nfs/dbraw/zinc/98/58/76/345985876.db2.gz QIVYRQZFSNZNMO-UHFFFAOYSA-N -1 0 169.180 0.812 10 0 ACAERM Cc1cc(=O)[nH]c(-c2cn[nH]c2)n1 307348842 345986273 /nfs/dbraw/zinc/98/62/73/345986273.db2.gz DJQQFSZIAWSDJN-UHFFFAOYSA-N -1 0 176.179 0.881 10 0 ACAERM C[S@@](=O)[C@H](C(=O)[O-])C(C)(C)C 307434210 346038213 /nfs/dbraw/zinc/03/82/13/346038213.db2.gz OTLAKCVMNMJARJ-BLTYZCFWSA-N -1 0 178.253 0.864 10 0 ACAERM CC(C)NC(=O)C1=C([O-])CCC1=O 307349955 345987193 /nfs/dbraw/zinc/98/71/93/345987193.db2.gz PEBUAAJQXVAXHV-UHFFFAOYSA-N -1 0 183.207 0.059 10 0 ACAERM COc1nc(OC)c(C(=O)[O-])s1 307349829 345987266 /nfs/dbraw/zinc/98/72/66/345987266.db2.gz ALECIOAHIAMYGZ-UHFFFAOYSA-N -1 0 189.192 0.859 10 0 ACAERM COc1cc(F)ncc1CC(=O)[O-] 307350148 345987773 /nfs/dbraw/zinc/98/77/73/345987773.db2.gz HKQVYRVEBHRXOL-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM O=c1nc(CCC2CC2)[n-]o1 307351550 345988420 /nfs/dbraw/zinc/98/84/20/345988420.db2.gz QFUIZNDAGIVGSE-UHFFFAOYSA-N -1 0 154.169 0.706 10 0 ACAERM O=C([O-])[C@@H](C1CC1)n1ccnn1 307352410 345989294 /nfs/dbraw/zinc/98/92/94/345989294.db2.gz BFKNUJHXWAWUDN-ZCFIWIBFSA-N -1 0 167.168 0.314 10 0 ACAERM C[C@@H]1CC[C@@H]1N/C=C/C(=O)[O-] 307437568 346039750 /nfs/dbraw/zinc/03/97/50/346039750.db2.gz QQKRPILLJIBAHP-ZVCMNORXSA-N -1 0 155.197 0.973 10 0 ACAERM CO[C@]1(C(=O)[O-])COCC1(C)C 307359895 345993990 /nfs/dbraw/zinc/99/39/90/345993990.db2.gz DWRXACGHIJRJEM-QMMMGPOBSA-N -1 0 174.196 0.513 10 0 ACAERM CO[C@@]1(C(=O)[O-])COCC1(C)C 307359894 345994186 /nfs/dbraw/zinc/99/41/86/345994186.db2.gz DWRXACGHIJRJEM-MRVPVSSYSA-N -1 0 174.196 0.513 10 0 ACAERM CC(F)(F)c1nnc(C(=O)[O-])o1 307361398 345994360 /nfs/dbraw/zinc/99/43/60/345994360.db2.gz FIKWZKWCCWPTOD-UHFFFAOYSA-N -1 0 178.094 0.880 10 0 ACAERM O=c1cc([O-])[nH]c(=O)n1CCCF 307360947 345994672 /nfs/dbraw/zinc/99/46/72/345994672.db2.gz GYBKITHZRBFYFU-UHFFFAOYSA-N -1 0 188.158 0.014 10 0 ACAERM Cc1nccn(C/C=C/C(=O)[O-])c1=O 307361920 345994932 /nfs/dbraw/zinc/99/49/32/345994932.db2.gz FQDGMLQMSRIFPP-NSCUHMNNSA-N -1 0 194.190 0.193 10 0 ACAERM O=C([O-])C(=O)c1cncc(F)c1 307365582 345996986 /nfs/dbraw/zinc/99/69/86/345996986.db2.gz LDQGADWGFNSYIV-UHFFFAOYSA-N -1 0 169.111 0.488 10 0 ACAERM CNC(=O)Cc1occ(C)c1C(=O)[O-] 307370498 346000459 /nfs/dbraw/zinc/00/04/59/346000459.db2.gz OWTCCCYSWWMIDJ-UHFFFAOYSA-N -1 0 197.190 0.575 10 0 ACAERM C/C(=C/CN(C)O)C(=O)[O-] 307376305 346003648 /nfs/dbraw/zinc/00/36/48/346003648.db2.gz VJEJYGRHGMSHJZ-HYXAFXHYSA-N -1 0 145.158 0.338 10 0 ACAERM O=C([O-])/C=C/N[C@H]1C[C@@H]2C[C@@H]2C1 307378404 346004769 /nfs/dbraw/zinc/00/47/69/346004769.db2.gz WTMPHKWJILOXBP-YAQMFFEKSA-N -1 0 167.208 0.973 10 0 ACAERM CC1(C)C[C@@H](N/C=C/C(=O)[O-])CO1 307379690 346005212 /nfs/dbraw/zinc/00/52/12/346005212.db2.gz XQUQMZJKCIYRFL-KGGZQZJCSA-N -1 0 185.223 0.742 10 0 ACAERM CC1(C)C[C@H](N/C=C/C(=O)[O-])CO1 307379691 346005275 /nfs/dbraw/zinc/00/52/75/346005275.db2.gz XQUQMZJKCIYRFL-SDLBARTOSA-N -1 0 185.223 0.742 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)O 307381069 346006277 /nfs/dbraw/zinc/00/62/77/346006277.db2.gz YUNBCLLQXXTQEC-SCSAIBSYSA-N -1 0 133.147 0.171 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)O 307381068 346006483 /nfs/dbraw/zinc/00/64/83/346006483.db2.gz YUNBCLLQXXTQEC-BYPYZUCNSA-N -1 0 133.147 0.171 10 0 ACAERM Nc1nc(CC(=O)[O-])ccc1F 307381556 346006523 /nfs/dbraw/zinc/00/65/23/346006523.db2.gz GYTRLKMJGHJHRH-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@]1(O)COC(C)(C)C1 307383220 346007383 /nfs/dbraw/zinc/00/73/83/346007383.db2.gz CFFDUFURITYXAS-RCOVLWMOSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1CC[C@@]12CC(=O)N[C@@H]2C(=O)[O-] 307382918 346007392 /nfs/dbraw/zinc/00/73/92/346007392.db2.gz BWOHEVRTVOIMPB-SLBFFKMLSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(O)COC(C)(C)C1 307383219 346007457 /nfs/dbraw/zinc/00/74/57/346007457.db2.gz CFFDUFURITYXAS-MUWHJKNJSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1CC[C@@]12CC(=O)N[C@H]2C(=O)[O-] 307382919 346007459 /nfs/dbraw/zinc/00/74/59/346007459.db2.gz BWOHEVRTVOIMPB-XZKCWBSRSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H]1CC[C@]12CC(=O)N[C@H]2C(=O)[O-] 307382917 346007464 /nfs/dbraw/zinc/00/74/64/346007464.db2.gz BWOHEVRTVOIMPB-SHRPOTNHSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H](C(=O)[O-])[C@]1(O)COC(C)(C)C1 307383217 346007518 /nfs/dbraw/zinc/00/75/18/346007518.db2.gz CFFDUFURITYXAS-IMTBSYHQSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)COC(C)(C)C1 307383216 346007526 /nfs/dbraw/zinc/00/75/26/346007526.db2.gz CFFDUFURITYXAS-HZGVNTEJSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1CC[C@]12CC(=O)N[C@@H]2C(=O)[O-] 307382915 346007576 /nfs/dbraw/zinc/00/75/76/346007576.db2.gz BWOHEVRTVOIMPB-FKBGGTMYSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@H]1CCN([C@@H](F)C(=O)[O-])C1=O 307384588 346008507 /nfs/dbraw/zinc/00/85/07/346008507.db2.gz GOUAVJDGDQAWDG-CRCLSJGQSA-N -1 0 175.159 0.235 10 0 ACAERM C[C@@H]1CCN([C@@H](F)C(=O)[O-])C1=O 307384589 346008487 /nfs/dbraw/zinc/00/84/87/346008487.db2.gz GOUAVJDGDQAWDG-RFZPGFLSSA-N -1 0 175.159 0.235 10 0 ACAERM C[C@@H]1CCN([C@H](F)C(=O)[O-])C1=O 307384590 346008495 /nfs/dbraw/zinc/00/84/95/346008495.db2.gz GOUAVJDGDQAWDG-UHNVWZDZSA-N -1 0 175.159 0.235 10 0 ACAERM C[C@H]1CCN([C@H](F)C(=O)[O-])C1=O 307384591 346008518 /nfs/dbraw/zinc/00/85/18/346008518.db2.gz GOUAVJDGDQAWDG-WHFBIAKZSA-N -1 0 175.159 0.235 10 0 ACAERM CCC1(n2nn[n-]c2=S)CC1 307391432 346012328 /nfs/dbraw/zinc/01/23/28/346012328.db2.gz WFYHWAJZTACCLY-UHFFFAOYSA-N -1 0 170.241 0.861 10 0 ACAERM C[C@H](N)c1nc(C(C)(C)C(=O)[O-])no1 307392984 346013791 /nfs/dbraw/zinc/01/37/91/346013791.db2.gz LBGUHDHZQBNDQL-BYPYZUCNSA-N -1 0 199.210 0.452 10 0 ACAERM O=C([O-])c1cnc2c[nH]nc2c1 307395320 346015354 /nfs/dbraw/zinc/01/53/54/346015354.db2.gz NKVPOJBVTSBKLL-UHFFFAOYSA-N -1 0 163.136 0.608 10 0 ACAERM CN(C)C(=O)c1occc1C(=O)[O-] 307397351 346016412 /nfs/dbraw/zinc/01/64/12/346016412.db2.gz VHUGWUHZRBAZAL-UHFFFAOYSA-N -1 0 183.163 0.680 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CCCN1 307397727 346016758 /nfs/dbraw/zinc/01/67/58/346016758.db2.gz WXCWIKPRDOKOSO-LURJTMIESA-N -1 0 158.201 0.060 10 0 ACAERM CC[C@H](C(=O)[O-])N1CCCN1 307397728 346016993 /nfs/dbraw/zinc/01/69/93/346016993.db2.gz WXCWIKPRDOKOSO-ZCFIWIBFSA-N -1 0 158.201 0.060 10 0 ACAERM O=C([O-])C1CC(O)(c2ccns2)C1 307398596 346017422 /nfs/dbraw/zinc/01/74/22/346017422.db2.gz YQUWNCRPGJKLCH-UHFFFAOYSA-N -1 0 199.231 0.825 10 0 ACAERM CN(O)[C@@H](C(=O)[O-])C1CC1 307400594 346019014 /nfs/dbraw/zinc/01/90/14/346019014.db2.gz CNSONTWFEYEQEM-RXMQYKEDSA-N -1 0 145.158 0.171 10 0 ACAERM CN(O)[C@H](C(=O)[O-])C1CC1 307400600 346019115 /nfs/dbraw/zinc/01/91/15/346019115.db2.gz CNSONTWFEYEQEM-YFKPBYRVSA-N -1 0 145.158 0.171 10 0 ACAERM O=C([O-])/C=C/C=C1COCCOC1 307401890 346019475 /nfs/dbraw/zinc/01/94/75/346019475.db2.gz JKIRMSYBTZMVSF-HNQUOIGGSA-N -1 0 184.191 0.600 10 0 ACAERM O=C(c1cn[nH]n1)c1ccsn1 307405982 346023106 /nfs/dbraw/zinc/02/31/06/346023106.db2.gz DAUFEKUMIHBRLK-UHFFFAOYSA-N -1 0 180.192 0.492 10 0 ACAERM COC1CC2(CC[C@@H](C(=O)[O-])O2)C1 307416778 346029926 /nfs/dbraw/zinc/02/99/26/346029926.db2.gz ZLTFGHNWEHANJX-CRMOQAEOSA-N -1 0 186.207 0.798 10 0 ACAERM COC1CC2(CC[C@H](C(=O)[O-])O2)C1 307416780 346029952 /nfs/dbraw/zinc/02/99/52/346029952.db2.gz ZLTFGHNWEHANJX-KDIYEYIXSA-N -1 0 186.207 0.798 10 0 ACAERM CCCc1nc(C(=O)[O-])n[nH]1 307417913 346030740 /nfs/dbraw/zinc/03/07/40/346030740.db2.gz GKFUNWLXGQQXQA-UHFFFAOYSA-N -1 0 155.157 0.455 10 0 ACAERM CC(=O)Nn1c(C2CC2)n[nH]c1=S 307420607 346031452 /nfs/dbraw/zinc/03/14/52/346031452.db2.gz ZEPIRXRNSRDBIZ-UHFFFAOYSA-N -1 0 198.251 0.908 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H]1[C@](C)(O)C(=O)[O-] 307421541 346031952 /nfs/dbraw/zinc/03/19/52/346031952.db2.gz HSQMUZXASGYPCQ-XKBZYTNZSA-N -1 0 188.223 0.636 10 0 ACAERM C[C@@H]1C[C@H]([C@](C)(O)C(=O)[O-])[C@@H](C)O1 307421522 346032059 /nfs/dbraw/zinc/03/20/59/346032059.db2.gz HSQMUZXASGYPCQ-JAKMQLQISA-N -1 0 188.223 0.636 10 0 ACAERM C[C@@H]1C[C@H]([C@@](C)(O)C(=O)[O-])[C@@H](C)O1 307421520 346032104 /nfs/dbraw/zinc/03/21/04/346032104.db2.gz HSQMUZXASGYPCQ-JAGXHNFQSA-N -1 0 188.223 0.636 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H]1[C@@](C)(O)C(=O)[O-] 307421531 346032280 /nfs/dbraw/zinc/03/22/80/346032280.db2.gz HSQMUZXASGYPCQ-UTSKPXGSSA-N -1 0 188.223 0.636 10 0 ACAERM Cc1cc([C@H](O)C(=O)[O-])sn1 307425062 346033687 /nfs/dbraw/zinc/03/36/87/346033687.db2.gz OEUVMQLFQNRZTP-YFKPBYRVSA-N -1 0 173.193 0.570 10 0 ACAERM Cc1cc([C@@H](O)C(=O)[O-])sn1 307425061 346033770 /nfs/dbraw/zinc/03/37/70/346033770.db2.gz OEUVMQLFQNRZTP-RXMQYKEDSA-N -1 0 173.193 0.570 10 0 ACAERM O=C([O-])c1ccn(Cc2cn[nH]c2)n1 307429418 346035713 /nfs/dbraw/zinc/03/57/13/346035713.db2.gz UIOFCWLAXLAJJN-UHFFFAOYSA-N -1 0 192.178 0.353 10 0 ACAERM C[C@@H]1C[C@@H]1[C@]1(C)OC(=O)[N-]C1=O 307432814 346036747 /nfs/dbraw/zinc/03/67/47/346036747.db2.gz JKVVUADZIKXGEP-FOHZUACHSA-N -1 0 169.180 0.668 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@]1(C)OC(=O)[N-]C1=O 307432818 346036919 /nfs/dbraw/zinc/03/69/19/346036919.db2.gz JKVVUADZIKXGEP-GLDDHUGJSA-N -1 0 169.180 0.668 10 0 ACAERM C[C@@H]1C[C@H]1[C@@]1(C)OC(=O)[N-]C1=O 307432825 346037010 /nfs/dbraw/zinc/03/70/10/346037010.db2.gz JKVVUADZIKXGEP-OKMMGKLZSA-N -1 0 169.180 0.668 10 0 ACAERM C[S@](=O)[C@@H](C(=O)[O-])C(C)(C)C 307434211 346038000 /nfs/dbraw/zinc/03/80/00/346038000.db2.gz OTLAKCVMNMJARJ-DYEAUMGKSA-N -1 0 178.253 0.864 10 0 ACAERM C[S@](=O)[C@H](C(=O)[O-])C(C)(C)C 307434212 346038003 /nfs/dbraw/zinc/03/80/03/346038003.db2.gz OTLAKCVMNMJARJ-GCXOYZPQSA-N -1 0 178.253 0.864 10 0 ACAERM C[S@@](=O)[C@@H](C(=O)[O-])C(C)(C)C 307434213 346038208 /nfs/dbraw/zinc/03/82/08/346038208.db2.gz OTLAKCVMNMJARJ-ULHQUTTKSA-N -1 0 178.253 0.864 10 0 ACAERM C[C@H]1CC[C@H]1N/C=C/C(=O)[O-] 307437556 346039567 /nfs/dbraw/zinc/03/95/67/346039567.db2.gz QQKRPILLJIBAHP-LYNIJRAASA-N -1 0 155.197 0.973 10 0 ACAERM C[C@@H]1CC[C@H]1N/C=C/C(=O)[O-] 307437564 346039569 /nfs/dbraw/zinc/03/95/69/346039569.db2.gz QQKRPILLJIBAHP-XIMOZBJHSA-N -1 0 155.197 0.973 10 0 ACAERM C[C@H]1CC[C@@H]1N/C=C/C(=O)[O-] 307437561 346039592 /nfs/dbraw/zinc/03/95/92/346039592.db2.gz QQKRPILLJIBAHP-UGLWGPHMSA-N -1 0 155.197 0.973 10 0 ACAERM CN(C)c1ncc(Cl)c(=O)[n-]1 307438512 346040238 /nfs/dbraw/zinc/04/02/38/346040238.db2.gz MQHGCICRNNCMPO-UHFFFAOYSA-N -1 0 173.603 0.902 10 0 ACAERM Nc1ccc(F)nc1CC(=O)[O-] 307440117 346041145 /nfs/dbraw/zinc/04/11/45/346041145.db2.gz WXRKHNGKGYGZHG-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Nc1ccc(CC(=O)[O-])c(F)n1 307439896 346041372 /nfs/dbraw/zinc/04/13/72/346041372.db2.gz WGUZUSLWBWAFDW-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Cc1ccncc1C(=O)C(=O)[O-] 307442125 346042288 /nfs/dbraw/zinc/04/22/88/346042288.db2.gz AGQGLLSKSJRNKB-UHFFFAOYSA-N -1 0 165.148 0.657 10 0 ACAERM Cc1ncc(CC(=O)[O-])cc1N 307444215 346043786 /nfs/dbraw/zinc/04/37/86/346043786.db2.gz BSANBYGNDBYZDD-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM NN=c1[nH]cc(C(=O)[O-])s1 307443819 346044126 /nfs/dbraw/zinc/04/41/26/346044126.db2.gz CTJOYMKSYGIQSH-UHFFFAOYSA-N -1 0 159.170 0.127 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@H]1N/C=C/C(=O)[O-] 307445053 346044387 /nfs/dbraw/zinc/04/43/87/346044387.db2.gz FETOBCVFQPWXBD-FIWMUJSFSA-N -1 0 185.223 0.740 10 0 ACAERM C[C@@H]1C[C@@H](N/C=C/C(=O)[O-])[C@@H](C)O1 307445052 346044390 /nfs/dbraw/zinc/04/43/90/346044390.db2.gz FETOBCVFQPWXBD-DBCCTYIESA-N -1 0 185.223 0.740 10 0 ACAERM Nc1c(F)cncc1CC(=O)[O-] 307444941 346044462 /nfs/dbraw/zinc/04/44/62/346044462.db2.gz DUKFVHDMQHTIEB-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM C[C@@H]1C[C@H](N/C=C/C(=O)[O-])[C@@H](C)O1 307445054 346044482 /nfs/dbraw/zinc/04/44/82/346044482.db2.gz FETOBCVFQPWXBD-UAENDNOJSA-N -1 0 185.223 0.740 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@H]1N/C=C/C(=O)[O-] 307445051 346044515 /nfs/dbraw/zinc/04/45/15/346044515.db2.gz FETOBCVFQPWXBD-CWDMSPMMSA-N -1 0 185.223 0.740 10 0 ACAERM O=C([O-])CC(=O)N[C@@H]1[C@H]2CCCC[C@H]21 307445257 346044616 /nfs/dbraw/zinc/04/46/16/346044616.db2.gz CHHYGUYFKLJBKO-MTBHXBHISA-N -1 0 197.234 0.766 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@@]12OC(=O)[N-]C2=O 307446952 346045528 /nfs/dbraw/zinc/04/55/28/346045528.db2.gz IBEOLYRUIKGHLN-GLDDHUGJSA-N -1 0 185.179 0.189 10 0 ACAERM C[C@@H]1C[C@]2(OC(=O)[N-]C2=O)[C@@H](C)O1 307446953 346045609 /nfs/dbraw/zinc/04/56/09/346045609.db2.gz IBEOLYRUIKGHLN-LRMHIPNDSA-N -1 0 185.179 0.189 10 0 ACAERM C[C@@H]1O[C@H](C)C[C@]12OC(=O)[N-]C2=O 307446951 346045754 /nfs/dbraw/zinc/04/57/54/346045754.db2.gz IBEOLYRUIKGHLN-FOHZUACHSA-N -1 0 185.179 0.189 10 0 ACAERM C[C@@H]1C[C@@]2(OC(=O)[N-]C2=O)[C@@H](C)O1 307446954 346045772 /nfs/dbraw/zinc/04/57/72/346045772.db2.gz IBEOLYRUIKGHLN-OKMMGKLZSA-N -1 0 185.179 0.189 10 0 ACAERM CO[C@H]1COCC/C1=C\C(=O)[O-] 307448631 346046403 /nfs/dbraw/zinc/04/64/03/346046403.db2.gz LFWIFMJVAMSSED-KNIZRNDPSA-N -1 0 172.180 0.433 10 0 ACAERM CO[C@@H]1COCC/C1=C\C(=O)[O-] 307448632 346046501 /nfs/dbraw/zinc/04/65/01/346046501.db2.gz LFWIFMJVAMSSED-PTYLAXBQSA-N -1 0 172.180 0.433 10 0 ACAERM Cc1ncc(N)cc1CC(=O)[O-] 307449186 346046969 /nfs/dbraw/zinc/04/69/69/346046969.db2.gz NFFUDTYDNIBDLG-UHFFFAOYSA-N -1 0 166.180 0.599 10 0 ACAERM Cc1nnc([C@@H]2CC[C@@H]2C(=O)[O-])[nH]1 307450481 346047506 /nfs/dbraw/zinc/04/75/06/346047506.db2.gz OPTXZUPQWRYBNM-RITPCOANSA-N -1 0 181.195 0.691 10 0 ACAERM C[C@@H]1CSC[C@]12OC(=O)[N-]C2=O 307450619 346048063 /nfs/dbraw/zinc/04/80/63/346048063.db2.gz QCVJRTWZWAOEFJ-FBCQKBJTSA-N -1 0 187.220 0.375 10 0 ACAERM C[C@@H]1CSC[C@@]12OC(=O)[N-]C2=O 307450618 346048256 /nfs/dbraw/zinc/04/82/56/346048256.db2.gz QCVJRTWZWAOEFJ-CLZZGJSISA-N -1 0 187.220 0.375 10 0 ACAERM C[C@H]1CSC[C@]12OC(=O)[N-]C2=O 307450622 346048268 /nfs/dbraw/zinc/04/82/68/346048268.db2.gz QCVJRTWZWAOEFJ-FFWSUHOLSA-N -1 0 187.220 0.375 10 0 ACAERM C[C@H]1CSC[C@@]12OC(=O)[N-]C2=O 307450823 346048359 /nfs/dbraw/zinc/04/83/59/346048359.db2.gz QCVJRTWZWAOEFJ-MHTLYPKNSA-N -1 0 187.220 0.375 10 0 ACAERM C[C@@H]1CN(CC(=O)[O-])C(=O)[C@H]1C 307455855 346050949 /nfs/dbraw/zinc/05/09/49/346050949.db2.gz DACGQIYCBSLNOD-RITPCOANSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H]1CN(CC(=O)[O-])C(=O)[C@@H]1C 307455854 346051068 /nfs/dbraw/zinc/05/10/68/346051068.db2.gz DACGQIYCBSLNOD-PHDIDXHHSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@H]1CN(CC(=O)[O-])C(=O)[C@@H]1C 307455853 346051127 /nfs/dbraw/zinc/05/11/27/346051127.db2.gz DACGQIYCBSLNOD-NTSWFWBYSA-N -1 0 171.196 0.185 10 0 ACAERM Nc1cc(F)ncc1CC(=O)[O-] 307456966 346052366 /nfs/dbraw/zinc/05/23/66/346052366.db2.gz GKAMHRCBTGFBSL-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM Cc1cnc(-c2nc(=O)o[n-]2)s1 307458661 346053119 /nfs/dbraw/zinc/05/31/19/346053119.db2.gz DIMQORQFWXHANP-UHFFFAOYSA-N -1 0 183.192 0.795 10 0 ACAERM CC1(C)C[C@](O)(C(=O)[O-])CO1 307458657 346053139 /nfs/dbraw/zinc/05/31/39/346053139.db2.gz DPYKGVKVHAPBHM-SSDOTTSWSA-N -1 0 160.169 0.001 10 0 ACAERM CC1(C)C[C@@](O)(C(=O)[O-])CO1 307458660 346053405 /nfs/dbraw/zinc/05/34/05/346053405.db2.gz DPYKGVKVHAPBHM-ZETCQYMHSA-N -1 0 160.169 0.001 10 0 ACAERM Nc1ccnc(F)c1CC(=O)[O-] 307461570 346054448 /nfs/dbraw/zinc/05/44/48/346054448.db2.gz JGXMQLWEZGPDFG-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM CC(C)OCc1n[nH]c(=O)[n-]1 307462844 346055471 /nfs/dbraw/zinc/05/54/71/346055471.db2.gz BUJHPOKSVWJLST-UHFFFAOYSA-N -1 0 157.173 0.023 10 0 ACAERM C[C@@H]1OCC[C@@]12CC[C@@H](C(=O)[O-])O2 307463620 346055902 /nfs/dbraw/zinc/05/59/02/346055902.db2.gz GWHRXLQFKJHALI-ZKWXMUAHSA-N -1 0 186.207 0.798 10 0 ACAERM CC(C)N(C)c1n[nH]c(=O)[n-]c1=O 307463791 346055951 /nfs/dbraw/zinc/05/59/51/346055951.db2.gz GTNLTLDANKIXSF-UHFFFAOYSA-N -1 0 184.199 0.127 10 0 ACAERM C[C@@H]1OCC[C@]12CC[C@H](C(=O)[O-])O2 307463611 346055964 /nfs/dbraw/zinc/05/59/64/346055964.db2.gz GWHRXLQFKJHALI-LKEWCRSYSA-N -1 0 186.207 0.798 10 0 ACAERM C[C@@H]1OCC[C@]12CC[C@@H](C(=O)[O-])O2 307463606 346056226 /nfs/dbraw/zinc/05/62/26/346056226.db2.gz GWHRXLQFKJHALI-ACLDMZEESA-N -1 0 186.207 0.798 10 0 ACAERM CN(C)C(=O)N1C[C@H]2C[C@@]2(C(=O)[O-])C1 307464044 346056232 /nfs/dbraw/zinc/05/62/32/346056232.db2.gz GZZMWGKPLJSDBM-HZGVNTEJSA-N -1 0 198.222 0.075 10 0 ACAERM CN(C)C(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1 307464051 346056263 /nfs/dbraw/zinc/05/62/63/346056263.db2.gz GZZMWGKPLJSDBM-RCOVLWMOSA-N -1 0 198.222 0.075 10 0 ACAERM C[C@@H]1OCC[C@@]12CC[C@H](C(=O)[O-])O2 307463616 346056276 /nfs/dbraw/zinc/05/62/76/346056276.db2.gz GWHRXLQFKJHALI-OOZYFLPDSA-N -1 0 186.207 0.798 10 0 ACAERM C[C@@H]1CCC[C@@]1(O)CN/C=C/C(=O)[O-] 307464255 346056507 /nfs/dbraw/zinc/05/65/07/346056507.db2.gz LCDPRBURDVXVAC-ROOOYKNVSA-N -1 0 199.250 0.725 10 0 ACAERM C[C@@H]1CCC[C@]1(O)CN/C=C/C(=O)[O-] 307464253 346056638 /nfs/dbraw/zinc/05/66/38/346056638.db2.gz LCDPRBURDVXVAC-GRGONOBASA-N -1 0 199.250 0.725 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C(=O)O[C@H]3CC[C@@H]1[C@H]32 307465351 346057245 /nfs/dbraw/zinc/05/72/45/346057245.db2.gz ISARSGPJHUDIAC-RLMOJYMMSA-N -1 0 196.202 0.659 10 0 ACAERM Cn1ncc(CC(C)(C)C(=O)[O-])n1 307466421 346057565 /nfs/dbraw/zinc/05/75/65/346057565.db2.gz JNURSFZMCPOZAV-UHFFFAOYSA-N -1 0 183.211 0.468 10 0 ACAERM O=c1[n-]c(CCC2CC2)n[nH]1 307467298 346058163 /nfs/dbraw/zinc/05/81/63/346058163.db2.gz PJNFHRIPSUZRND-UHFFFAOYSA-N -1 0 153.185 0.441 10 0 ACAERM O=C1[N-]OC[C@@H]1n1cccc1 307473775 346062035 /nfs/dbraw/zinc/06/20/35/346062035.db2.gz IELPXPMCEVLOTO-LURJTMIESA-N -1 0 152.153 0.091 10 0 ACAERM CC(C)(C)NC(=O)c1cc(=O)[n-]o1 307474095 346062078 /nfs/dbraw/zinc/06/20/78/346062078.db2.gz SDXUQDJBYHTDBG-UHFFFAOYSA-N -1 0 184.195 0.909 10 0 ACAERM O=C1[N-]OC[C@H]1n1cccc1 307473776 346062113 /nfs/dbraw/zinc/06/21/13/346062113.db2.gz IELPXPMCEVLOTO-ZCFIWIBFSA-N -1 0 152.153 0.091 10 0 ACAERM Cc1ncc(Cn2nn[n-]c2=S)o1 307474346 346062807 /nfs/dbraw/zinc/06/28/07/346062807.db2.gz SJLSMNCAKIQXAY-UHFFFAOYSA-N -1 0 197.223 0.307 10 0 ACAERM Cn1[n-]c(Cl)cc1=N 307476310 346063596 /nfs/dbraw/zinc/06/35/96/346063596.db2.gz ZIQPXLMBLOPUNE-UHFFFAOYSA-N -1 0 131.566 0.486 10 0 ACAERM Cn1nncc1[C@@H]1C[C@@H]1C(=O)[O-] 307478008 346064512 /nfs/dbraw/zinc/06/45/12/346064512.db2.gz MUBPKJLISZASEY-UHNVWZDZSA-N -1 0 167.168 0.003 10 0 ACAERM O=C([O-])c1ccc(N2CC(O)C2)o1 307478201 346064815 /nfs/dbraw/zinc/06/48/15/346064815.db2.gz DVTWOVRARPVNPN-UHFFFAOYSA-N -1 0 183.163 0.159 10 0 ACAERM Cn1nncc1[C@@H]1C[C@H]1C(=O)[O-] 307478007 346064861 /nfs/dbraw/zinc/06/48/61/346064861.db2.gz MUBPKJLISZASEY-RFZPGFLSSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1nncc1[C@H]1C[C@H]1C(=O)[O-] 307478006 346064891 /nfs/dbraw/zinc/06/48/91/346064891.db2.gz MUBPKJLISZASEY-CRCLSJGQSA-N -1 0 167.168 0.003 10 0 ACAERM Cn1nncc1[C@H]1C[C@@H]1C(=O)[O-] 307478009 346064898 /nfs/dbraw/zinc/06/48/98/346064898.db2.gz MUBPKJLISZASEY-WHFBIAKZSA-N -1 0 167.168 0.003 10 0 ACAERM C[C@@H]1C(=O)N(CC(=O)[O-])[C@@H](C)[C@H]1C 307481666 346066782 /nfs/dbraw/zinc/06/67/82/346066782.db2.gz YJMCUOAGHIHSKH-ACZMJKKPSA-N -1 0 185.223 0.574 10 0 ACAERM C[C@@H]1C(=O)N(CC(=O)[O-])[C@@H](C)[C@@H]1C 307481669 346066803 /nfs/dbraw/zinc/06/68/03/346066803.db2.gz YJMCUOAGHIHSKH-VQVTYTSYSA-N -1 0 185.223 0.574 10 0 ACAERM C[C@@H]1C(=O)N(CC(=O)[O-])[C@H](C)[C@@H]1C 307481667 346066839 /nfs/dbraw/zinc/06/68/39/346066839.db2.gz YJMCUOAGHIHSKH-DSYKOEDSSA-N -1 0 185.223 0.574 10 0 ACAERM CC1(C)CC([C@H](O)C(=O)[O-])C1 307482525 346066974 /nfs/dbraw/zinc/06/69/74/346066974.db2.gz RCPQCKUOJVDQHX-LURJTMIESA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)CC([C@@H](O)C(=O)[O-])C1 307482526 346067054 /nfs/dbraw/zinc/06/70/54/346067054.db2.gz RCPQCKUOJVDQHX-ZCFIWIBFSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)CN(C(=O)NCC(=O)[O-])C1 307482871 346067348 /nfs/dbraw/zinc/06/73/48/346067348.db2.gz RUMLAMCDEJNWBJ-UHFFFAOYSA-N -1 0 186.211 0.122 10 0 ACAERM O=c1cc(-c2ccncn2)[n-][nH]1 307483916 346067592 /nfs/dbraw/zinc/06/75/92/346067592.db2.gz SUTYLXOHFMXAFC-UHFFFAOYSA-N -1 0 162.152 0.572 10 0 ACAERM CCN(O)[C@H]1CC[C@H]1C(=O)[O-] 307488118 346070076 /nfs/dbraw/zinc/07/00/76/346070076.db2.gz CSFDIYYEOIUZQJ-RITPCOANSA-N -1 0 159.185 0.561 10 0 ACAERM CCN(O)[C@@H]1CC[C@H]1C(=O)[O-] 307488117 346070159 /nfs/dbraw/zinc/07/01/59/346070159.db2.gz CSFDIYYEOIUZQJ-PHDIDXHHSA-N -1 0 159.185 0.561 10 0 ACAERM O=C([O-])C(=O)c1ccsn1 307489614 346071153 /nfs/dbraw/zinc/07/11/53/346071153.db2.gz FEWGWCGLINPMOI-UHFFFAOYSA-N -1 0 157.150 0.410 10 0 ACAERM C[C@]1(O)CCC[C@H]1C(=O)[O-] 307494634 346074093 /nfs/dbraw/zinc/07/40/93/346074093.db2.gz ICSOPVLRZDMSGO-FSPLSTOPSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@]1(O)CCC[C@@H]1C(=O)[O-] 307494638 346074184 /nfs/dbraw/zinc/07/41/84/346074184.db2.gz ICSOPVLRZDMSGO-VDTYLAMSSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@]1(O)CCC[C@@H]1C(=O)[O-] 307494636 346074245 /nfs/dbraw/zinc/07/42/45/346074245.db2.gz ICSOPVLRZDMSGO-IYSWYEEDSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@@]1(O)CCC[C@H]1C(=O)[O-] 307494629 346074308 /nfs/dbraw/zinc/07/43/08/346074308.db2.gz ICSOPVLRZDMSGO-CAHLUQPWSA-N -1 0 144.170 0.622 10 0 ACAERM COc1c(F)cncc1CC(=O)[O-] 307498546 346075965 /nfs/dbraw/zinc/07/59/65/346075965.db2.gz KPEIXCPYFDOIAA-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM COc1nc(C(=O)C(=O)[O-])cs1 307499407 346076550 /nfs/dbraw/zinc/07/65/50/346076550.db2.gz LTLWVCWMEICVRU-UHFFFAOYSA-N -1 0 187.176 0.419 10 0 ACAERM Nc1cc(CC(=O)[O-])ncc1Cl 307500204 346076741 /nfs/dbraw/zinc/07/67/41/346076741.db2.gz RWOMOKMEFGFBBP-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Cc1nnc([C@H]2CC[C@H]2C(=O)[O-])[nH]1 307503070 346078275 /nfs/dbraw/zinc/07/82/75/346078275.db2.gz OPTXZUPQWRYBNM-NTSWFWBYSA-N -1 0 181.195 0.691 10 0 ACAERM Nc1nc(Cl)ccc1CC(=O)[O-] 307503584 346078325 /nfs/dbraw/zinc/07/83/25/346078325.db2.gz JRMMZDXVANGAJA-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM Cc1nnc([C@@H]2CC[C@H]2C(=O)[O-])[nH]1 307503072 346078334 /nfs/dbraw/zinc/07/83/34/346078334.db2.gz OPTXZUPQWRYBNM-PHDIDXHHSA-N -1 0 181.195 0.691 10 0 ACAERM Nc1cc2c(cc1C(=O)[O-])OCC2 307507410 346080813 /nfs/dbraw/zinc/08/08/13/346080813.db2.gz MSVHPDVMAVXLFP-UHFFFAOYSA-N -1 0 179.175 0.902 10 0 ACAERM Cc1nc(-c2noc(=NN)[n-]2)co1 307512227 346083676 /nfs/dbraw/zinc/08/36/76/346083676.db2.gz MAJUCWPZFZSOCK-UHFFFAOYSA-N -1 0 181.155 0.319 10 0 ACAERM COc1c(F)cncc1C(=O)[O-] 307515439 346085745 /nfs/dbraw/zinc/08/57/45/346085745.db2.gz MSKFPCIKMYXRTB-UHFFFAOYSA-N -1 0 171.127 0.928 10 0 ACAERM O=c1[n-]nc(CCC2CC2)o1 307518862 346087702 /nfs/dbraw/zinc/08/77/02/346087702.db2.gz ZJLPDQZDYNCSLR-UHFFFAOYSA-N -1 0 154.169 0.706 10 0 ACAERM C[C@@H]1CCN([C@H](F)C(=O)[O-])C(=O)C1 307524334 346090907 /nfs/dbraw/zinc/09/09/07/346090907.db2.gz DWZDBFJYARDPRK-VDTYLAMSSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@H]1CCN([C@@H](F)C(=O)[O-])C(=O)C1 307524302 346090944 /nfs/dbraw/zinc/09/09/44/346090944.db2.gz DWZDBFJYARDPRK-CAHLUQPWSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@H]1CCN([C@H](F)C(=O)[O-])C(=O)C1 307524313 346091060 /nfs/dbraw/zinc/09/10/60/346091060.db2.gz DWZDBFJYARDPRK-FSPLSTOPSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@@H]1CCN([C@@H](F)C(=O)[O-])C(=O)C1 307524324 346091109 /nfs/dbraw/zinc/09/11/09/346091109.db2.gz DWZDBFJYARDPRK-IYSWYEEDSA-N -1 0 189.186 0.625 10 0 ACAERM O=c1cc([O-])c2cnccc2[nH]1 307526691 346092487 /nfs/dbraw/zinc/09/24/87/346092487.db2.gz IIIKMUHUQVRQFO-UHFFFAOYSA-N -1 0 162.148 0.580 10 0 ACAERM Nc1cc(CC(=O)[O-])c(F)cn1 307526703 346092534 /nfs/dbraw/zinc/09/25/34/346092534.db2.gz IKWVFZTZVZSWGL-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM C[C@@H](CO)C1(C(=O)[O-])CC1 307529950 346094314 /nfs/dbraw/zinc/09/43/14/346094314.db2.gz LVVSLYFSLUBCAE-YFKPBYRVSA-N -1 0 144.170 0.480 10 0 ACAERM FCCCn1nn[n-]c1=S 307535525 346097712 /nfs/dbraw/zinc/09/77/12/346097712.db2.gz ORZQRTGONMAXGY-UHFFFAOYSA-N -1 0 162.193 0.321 10 0 ACAERM CSC1([C@H](O)C(=O)[O-])CC1 307541664 346101415 /nfs/dbraw/zinc/10/14/15/346101415.db2.gz OKMADPKBASIQTJ-SCSAIBSYSA-N -1 0 162.210 0.328 10 0 ACAERM CSC1([C@@H](O)C(=O)[O-])CC1 307541663 346101574 /nfs/dbraw/zinc/10/15/74/346101574.db2.gz OKMADPKBASIQTJ-BYPYZUCNSA-N -1 0 162.210 0.328 10 0 ACAERM Cc1cn(C/C=C/C(=O)[O-])ccc1=O 307545861 346104014 /nfs/dbraw/zinc/10/40/14/346104014.db2.gz YNSBMYFZSSHBMA-NSCUHMNNSA-N -1 0 193.202 0.798 10 0 ACAERM Cc1noc([C@H]2CC[C@@H]2C(=O)[O-])n1 307546020 346104436 /nfs/dbraw/zinc/10/44/36/346104436.db2.gz YQNSNRBTRVGBRZ-WDSKDSINSA-N -1 0 182.179 0.956 10 0 ACAERM Cc1noc([C@H]2CC[C@H]2C(=O)[O-])n1 307546018 346104452 /nfs/dbraw/zinc/10/44/52/346104452.db2.gz YQNSNRBTRVGBRZ-NTSWFWBYSA-N -1 0 182.179 0.956 10 0 ACAERM CN(C)N=c1ncc(C(=O)[O-])c[nH]1 307551984 346108272 /nfs/dbraw/zinc/10/82/72/346108272.db2.gz ZWCALSAHZHLILG-UHFFFAOYSA-N -1 0 182.183 0.063 10 0 ACAERM CCCCNC(=S)[N-]C#N 307552485 346108363 /nfs/dbraw/zinc/10/83/63/346108363.db2.gz UJEUDVYRPGCVPF-UHFFFAOYSA-N -1 0 157.242 0.732 10 0 ACAERM Cc1cnn(C)c1/C=C/C(=O)[O-] 307555416 346110076 /nfs/dbraw/zinc/11/00/76/346110076.db2.gz IDKUIHFYEUQDGA-ONEGZZNKSA-N -1 0 166.180 0.826 10 0 ACAERM O=C([O-])c1coc(N2CC=CC2)n1 307555790 346110535 /nfs/dbraw/zinc/11/05/35/346110535.db2.gz IVIPFZQHFJUYQV-UHFFFAOYSA-N -1 0 180.163 0.749 10 0 ACAERM C/C=C/C[S@](=O)[C@H](C)C(=O)[O-] 307558730 346112136 /nfs/dbraw/zinc/11/21/36/346112136.db2.gz DSDUOAGVGOTCCB-HBAYHNBCSA-N -1 0 176.237 0.784 10 0 ACAERM C/C=C/C[S@](=O)[C@@H](C)C(=O)[O-] 307558733 346112270 /nfs/dbraw/zinc/11/22/70/346112270.db2.gz DSDUOAGVGOTCCB-SOCMJWDMSA-N -1 0 176.237 0.784 10 0 ACAERM CCCNC(=O)c1cc(=O)[n-]o1 307559629 346112859 /nfs/dbraw/zinc/11/28/59/346112859.db2.gz WYPOOUHTCNRCCV-UHFFFAOYSA-N -1 0 170.168 0.520 10 0 ACAERM Cc1nc(N2CCC2)ncc1C(=O)[O-] 307560389 346112941 /nfs/dbraw/zinc/11/29/41/346112941.db2.gz XSCNKWHOXSAORP-UHFFFAOYSA-N -1 0 193.206 0.693 10 0 ACAERM COc1ncccc1/C=C(/N)C(=O)[O-] 307563168 346114604 /nfs/dbraw/zinc/11/46/04/346114604.db2.gz WRBJOEPCENABEE-FNORWQNLSA-N -1 0 194.190 0.474 10 0 ACAERM O=C([O-])c1ccn(Cc2ncc[nH]2)n1 307564830 346115771 /nfs/dbraw/zinc/11/57/71/346115771.db2.gz QUHVUAODHPMDCJ-UHFFFAOYSA-N -1 0 192.178 0.353 10 0 ACAERM CCn1c(C)nnc1C(=O)[O-] 307569967 346119139 /nfs/dbraw/zinc/11/91/39/346119139.db2.gz YGJCVIWPYZFJMP-UHFFFAOYSA-N -1 0 155.157 0.305 10 0 ACAERM C[C@H](C(F)F)n1nn[n-]c1=S 307571342 346120254 /nfs/dbraw/zinc/12/02/54/346120254.db2.gz CXTDTXCUBVRSMZ-UWTATZPHSA-N -1 0 180.183 0.788 10 0 ACAERM C[C@@H](C(F)F)n1nn[n-]c1=S 307571339 346120507 /nfs/dbraw/zinc/12/05/07/346120507.db2.gz CXTDTXCUBVRSMZ-REOHCLBHSA-N -1 0 180.183 0.788 10 0 ACAERM CC1(O)CN(C2=NC(=O)CS2)C1 307571989 346121040 /nfs/dbraw/zinc/12/10/40/346121040.db2.gz DTZPEEVWJMQUGT-UHFFFAOYSA-N -1 0 186.236 0.420 10 0 ACAERM C[C@@H]1C[C@H](NC(=O)C(=O)[O-])[C@@H]1C 307574711 346122518 /nfs/dbraw/zinc/12/25/18/346122518.db2.gz DBLRXSROMHGKQD-PBXRRBTRSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H]1C[C@@H](NC(=O)C(=O)[O-])[C@@H]1C 307574709 346122542 /nfs/dbraw/zinc/12/25/42/346122542.db2.gz DBLRXSROMHGKQD-HSUXUTPPSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H]1[C@@H](NC(=O)C(=O)[O-])C[C@H]1C 307574712 346122753 /nfs/dbraw/zinc/12/27/53/346122753.db2.gz DBLRXSROMHGKQD-SRQIZXRXSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@H]1[C@H](C)C[C@H]1NC(=O)C(=O)[O-] 307574710 346122772 /nfs/dbraw/zinc/12/27/72/346122772.db2.gz DBLRXSROMHGKQD-NGJCXOISSA-N -1 0 171.196 0.232 10 0 ACAERM O=C([O-])c1cnc(CNO)s1 307577216 346124378 /nfs/dbraw/zinc/12/43/78/346124378.db2.gz LRPUPUDLFHFRCM-UHFFFAOYSA-N -1 0 174.181 0.320 10 0 ACAERM CO[C@]1(C(=O)[O-])COC(C)(C)C1 307578137 346124757 /nfs/dbraw/zinc/12/47/57/346124757.db2.gz RAPMVUBDYJPRPO-QMMMGPOBSA-N -1 0 174.196 0.655 10 0 ACAERM CO[C@@]1(C(=O)[O-])COC(C)(C)C1 307578136 346124784 /nfs/dbraw/zinc/12/47/84/346124784.db2.gz RAPMVUBDYJPRPO-MRVPVSSYSA-N -1 0 174.196 0.655 10 0 ACAERM O=C(NC1CC1)c1cc(=O)[n-]o1 307583046 346127883 /nfs/dbraw/zinc/12/78/83/346127883.db2.gz XKDDBIRQUOTBCW-UHFFFAOYSA-N -1 0 168.152 0.272 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])C(F)F 307592527 346134143 /nfs/dbraw/zinc/13/41/43/346134143.db2.gz HZDZTEPXGYMCQE-ZPYNKGFJSA-N -1 0 165.139 0.828 10 0 ACAERM C[C@@H](N/C=C/C(=O)[O-])C(F)F 307592526 346134456 /nfs/dbraw/zinc/13/44/56/346134456.db2.gz HZDZTEPXGYMCQE-FSSWKIGTSA-N -1 0 165.139 0.828 10 0 ACAERM CO[C@@H](C)/C=C(/F)C(=O)[O-] 307593221 346134780 /nfs/dbraw/zinc/13/47/80/346134780.db2.gz IRTMOWQPBQGYTR-MXFQXMHVSA-N -1 0 148.133 0.959 10 0 ACAERM CO[C@H](C)/C=C(/F)C(=O)[O-] 307593222 346134957 /nfs/dbraw/zinc/13/49/57/346134957.db2.gz IRTMOWQPBQGYTR-OFWOHVDASA-N -1 0 148.133 0.959 10 0 ACAERM CC(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C 307597562 346137419 /nfs/dbraw/zinc/13/74/19/346137419.db2.gz NSQULWINELRYGT-XPUUQOCRSA-N -1 0 185.223 0.718 10 0 ACAERM CC(=O)N1CCC[C@H](C(=O)[O-])[C@H]1C 307597561 346137599 /nfs/dbraw/zinc/13/75/99/346137599.db2.gz NSQULWINELRYGT-SVRRBLITSA-N -1 0 185.223 0.718 10 0 ACAERM CC(=O)N1CCC[C@@H](C(=O)[O-])[C@H]1C 307597559 346137637 /nfs/dbraw/zinc/13/76/37/346137637.db2.gz NSQULWINELRYGT-HTRCEHHLSA-N -1 0 185.223 0.718 10 0 ACAERM O=c1nc(CC2CCC2)[n-]o1 307598112 346137905 /nfs/dbraw/zinc/13/79/05/346137905.db2.gz OUHTVFRRQVMRRK-UHFFFAOYSA-N -1 0 154.169 0.706 10 0 ACAERM O=c1[n-]nc(C2CC(F)(F)C2)o1 307600878 346139320 /nfs/dbraw/zinc/13/93/20/346139320.db2.gz UBKHYYHZIHCJPE-UHFFFAOYSA-N -1 0 176.122 0.876 10 0 ACAERM CC[C@@H]1C[C@H]1c1nc(N)nc(=O)[n-]1 307600728 346139418 /nfs/dbraw/zinc/13/94/18/346139418.db2.gz SXRQVYZXTYOODR-RFZPGFLSSA-N -1 0 180.211 0.673 10 0 ACAERM CCCn1cnnc1C(=O)[O-] 307602314 346140559 /nfs/dbraw/zinc/14/05/59/346140559.db2.gz WKPMLYQBMPIHKT-UHFFFAOYSA-N -1 0 155.157 0.386 10 0 ACAERM Cn1ccnc1/C=C(/F)C(=O)[O-] 307604894 346141764 /nfs/dbraw/zinc/14/17/64/346141764.db2.gz XFKOHZCGHDIOJK-SNAWJCMRSA-N -1 0 170.143 0.815 10 0 ACAERM Cc1nc(/C=C(/N)C(=O)[O-])cs1 307604614 346141862 /nfs/dbraw/zinc/14/18/62/346141862.db2.gz WSIIDBGWRGXBEJ-QHHAFSJGSA-N -1 0 184.220 0.836 10 0 ACAERM C[C@H](C(F)F)n1c(=O)[n-][nH]c1=S 307604924 346142391 /nfs/dbraw/zinc/14/23/91/346142391.db2.gz XHQBKMFOTHXXSN-UWTATZPHSA-N -1 0 195.194 0.686 10 0 ACAERM C[C@@H](C(F)F)n1c(=O)[n-][nH]c1=S 307604923 346142402 /nfs/dbraw/zinc/14/24/02/346142402.db2.gz XHQBKMFOTHXXSN-REOHCLBHSA-N -1 0 195.194 0.686 10 0 ACAERM Cn1cc(C2=C(C(=O)[O-])CCC2)nn1 307613696 346147325 /nfs/dbraw/zinc/14/73/25/346147325.db2.gz MCBQBZCHNNPORS-UHFFFAOYSA-N -1 0 193.206 0.837 10 0 ACAERM O=C([O-])[C@H](F)[C@@H]1CCn2ccnc21 307613901 346147507 /nfs/dbraw/zinc/14/75/07/346147507.db2.gz NQDQJEGOHIHPLM-NTSWFWBYSA-N -1 0 184.170 0.793 10 0 ACAERM O=C([O-])[C@@H](F)[C@@H]1CCn2ccnc21 307614104 346147541 /nfs/dbraw/zinc/14/75/41/346147541.db2.gz NQDQJEGOHIHPLM-WDSKDSINSA-N -1 0 184.170 0.793 10 0 ACAERM O=C([O-])[C@H](F)[C@H]1CCn2ccnc21 307614102 346147620 /nfs/dbraw/zinc/14/76/20/346147620.db2.gz NQDQJEGOHIHPLM-PHDIDXHHSA-N -1 0 184.170 0.793 10 0 ACAERM O=C([O-])[C@@H](F)[C@H]1CCn2ccnc21 307614103 346147686 /nfs/dbraw/zinc/14/76/86/346147686.db2.gz NQDQJEGOHIHPLM-RITPCOANSA-N -1 0 184.170 0.793 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCC[C@H]1O 307614314 346147905 /nfs/dbraw/zinc/14/79/05/346147905.db2.gz NDNBOGAEXYYZAL-XIMOZBJHSA-N -1 0 171.196 0.088 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCC[C@@H]1O 307614315 346147970 /nfs/dbraw/zinc/14/79/70/346147970.db2.gz NDNBOGAEXYYZAL-ZVCMNORXSA-N -1 0 171.196 0.088 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCC[C@H]1O 307614311 346148080 /nfs/dbraw/zinc/14/80/80/346148080.db2.gz NDNBOGAEXYYZAL-LYNIJRAASA-N -1 0 171.196 0.088 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCC[C@@H]1O 307614313 346148104 /nfs/dbraw/zinc/14/81/04/346148104.db2.gz NDNBOGAEXYYZAL-UGLWGPHMSA-N -1 0 171.196 0.088 10 0 ACAERM C[C@H](CF)Nc1n[nH]c(=O)[n-]c1=O 307615568 346149155 /nfs/dbraw/zinc/14/91/55/346149155.db2.gz QGCGHYUKCOUSFQ-GSVOUGTGSA-N -1 0 188.162 0.053 10 0 ACAERM O=C([N-][C@H]1C[C@H]1CO)C(F)(F)F 307615852 346149219 /nfs/dbraw/zinc/14/92/19/346149219.db2.gz NBWRIYNFKUYCMS-IMJSIDKUSA-N -1 0 183.129 0.046 10 0 ACAERM O=C([N-][C@H]1C[C@@H]1CO)C(F)(F)F 307615851 346149261 /nfs/dbraw/zinc/14/92/61/346149261.db2.gz NBWRIYNFKUYCMS-DMTCNVIQSA-N -1 0 183.129 0.046 10 0 ACAERM O=C([N-][C@@H]1C[C@@H]1CO)C(F)(F)F 307615853 346149282 /nfs/dbraw/zinc/14/92/82/346149282.db2.gz NBWRIYNFKUYCMS-QWWZWVQMSA-N -1 0 183.129 0.046 10 0 ACAERM O=C([O-])C(=O)N[C@@H]1[C@H]2CCCC[C@H]21 307617717 346150476 /nfs/dbraw/zinc/15/04/76/346150476.db2.gz XGRCNRZSUIMGFO-ZMONIFLSSA-N -1 0 183.207 0.376 10 0 ACAERM O=C([O-])C(=O)N[C@@H]1CC[C@H](F)C1 307619993 346151676 /nfs/dbraw/zinc/15/16/76/346151676.db2.gz NOVYLHZWQWFYLU-CRCLSJGQSA-N -1 0 175.159 0.078 10 0 ACAERM O=C([O-])C(=O)N[C@H]1CC[C@@H](F)C1 307620007 346151759 /nfs/dbraw/zinc/15/17/59/346151759.db2.gz NOVYLHZWQWFYLU-UHNVWZDZSA-N -1 0 175.159 0.078 10 0 ACAERM O=C([O-])C(=O)N[C@@H]1CC[C@@H](F)C1 307619999 346151839 /nfs/dbraw/zinc/15/18/39/346151839.db2.gz NOVYLHZWQWFYLU-RFZPGFLSSA-N -1 0 175.159 0.078 10 0 ACAERM O=C([O-])C(=O)N[C@H]1CC[C@H](F)C1 307620013 346151889 /nfs/dbraw/zinc/15/18/89/346151889.db2.gz NOVYLHZWQWFYLU-WHFBIAKZSA-N -1 0 175.159 0.078 10 0 ACAERM C/C=C/CN1CCO[C@H](C)[C@@H]1C(=O)[O-] 307623653 346153584 /nfs/dbraw/zinc/15/35/84/346153584.db2.gz QSQYNRDHKVQQAD-HUGTUPKYSA-N -1 0 199.250 0.736 10 0 ACAERM C/C=C/CN1CCO[C@H](C)[C@H]1C(=O)[O-] 307623198 346153722 /nfs/dbraw/zinc/15/37/22/346153722.db2.gz QSQYNRDHKVQQAD-BKIAHZASSA-N -1 0 199.250 0.736 10 0 ACAERM Nc1nc(F)ccc1CC(=O)[O-] 307627785 346156389 /nfs/dbraw/zinc/15/63/89/346156389.db2.gz RYHPEMWSUVCPKP-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM CCC/C(C)=C1/NC(=O)[N-]C1=O 307629430 346157717 /nfs/dbraw/zinc/15/77/17/346157717.db2.gz LIKDKTUJKGUQOV-AATRIKPKSA-N -1 0 168.196 0.900 10 0 ACAERM Nc1cnc(F)cc1CC(=O)[O-] 307631020 346158267 /nfs/dbraw/zinc/15/82/67/346158267.db2.gz XUWPPBNNWDPGJA-UHFFFAOYSA-N -1 0 170.143 0.430 10 0 ACAERM CC[C@H]1C[C@H]1c1nc(N)nc(=O)[n-]1 307634540 346160249 /nfs/dbraw/zinc/16/02/49/346160249.db2.gz SXRQVYZXTYOODR-CRCLSJGQSA-N -1 0 180.211 0.673 10 0 ACAERM CC[C@H]1C[C@@H]1c1nc(N)nc(=O)[n-]1 307634542 346160492 /nfs/dbraw/zinc/16/04/92/346160492.db2.gz SXRQVYZXTYOODR-WHFBIAKZSA-N -1 0 180.211 0.673 10 0 ACAERM CC[C@@H]1C[C@@H]1c1nc(N)nc(=O)[n-]1 307634541 346160726 /nfs/dbraw/zinc/16/07/26/346160726.db2.gz SXRQVYZXTYOODR-UHNVWZDZSA-N -1 0 180.211 0.673 10 0 ACAERM O=C([O-])C(=O)N1C[C@H]2CCC[C@@H]21 307643474 346164672 /nfs/dbraw/zinc/16/46/72/346164672.db2.gz LXXOCTNKBGRRJB-RITPCOANSA-N -1 0 169.180 0.082 10 0 ACAERM O=C([O-])C(=O)N1C[C@@H]2CCC[C@H]21 307643472 346164694 /nfs/dbraw/zinc/16/46/94/346164694.db2.gz LXXOCTNKBGRRJB-NTSWFWBYSA-N -1 0 169.180 0.082 10 0 ACAERM C[C@@H]1CC[C@H](c2n[nH]c(=O)[n-]2)O1 307643464 346164712 /nfs/dbraw/zinc/16/47/12/346164712.db2.gz LXHZTTDJFNDMMM-RFZPGFLSSA-N -1 0 169.184 0.338 10 0 ACAERM O=C([O-])C(=O)N1C[C@H]2CCC[C@H]21 307643473 346164738 /nfs/dbraw/zinc/16/47/38/346164738.db2.gz LXXOCTNKBGRRJB-PHDIDXHHSA-N -1 0 169.180 0.082 10 0 ACAERM C[C@@H]1CC[C@@H](c2n[nH]c(=O)[n-]2)O1 307643465 346164763 /nfs/dbraw/zinc/16/47/63/346164763.db2.gz LXHZTTDJFNDMMM-UHNVWZDZSA-N -1 0 169.184 0.338 10 0 ACAERM CC1(C)COC[C@]12OC(=O)[N-]C2=O 307659341 346169887 /nfs/dbraw/zinc/16/98/87/346169887.db2.gz SSHDEXUYMFWGFX-MRVPVSSYSA-N -1 0 185.179 0.048 10 0 ACAERM CC1(C)COC[C@@]12OC(=O)[N-]C2=O 307659343 346169946 /nfs/dbraw/zinc/16/99/46/346169946.db2.gz SSHDEXUYMFWGFX-QMMMGPOBSA-N -1 0 185.179 0.048 10 0 ACAERM O=C([O-])[C@@H]1CSC(c2cn[nH]c2)=N1 307663786 346171141 /nfs/dbraw/zinc/17/11/41/346171141.db2.gz JHZGUNKLMVTGAK-YFKPBYRVSA-N -1 0 197.219 0.356 10 0 ACAERM COc1cc(F)cnc1CC(=O)[O-] 307663384 346171212 /nfs/dbraw/zinc/17/12/12/346171212.db2.gz ZNZAAQQZYVZWQE-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM O=C([O-])[C@H]1CSC(c2cn[nH]c2)=N1 307663785 346171254 /nfs/dbraw/zinc/17/12/54/346171254.db2.gz JHZGUNKLMVTGAK-RXMQYKEDSA-N -1 0 197.219 0.356 10 0 ACAERM [O-]C(=Cc1csnn1)c1nc[nH]n1 307672167 346175447 /nfs/dbraw/zinc/17/54/47/346175447.db2.gz YALZIQXHNJQLLV-UHFFFAOYSA-N -1 0 195.207 0.082 10 0 ACAERM C[C@@H](C(=O)[O-])N1[C@H](C)COC[C@H]1C 307675388 346176298 /nfs/dbraw/zinc/17/62/98/346176298.db2.gz DISLVHZQKFELLX-PRJMDXOYSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@@H]1COC[C@@H](C)N1[C@H](C)C(=O)[O-] 307675386 346176389 /nfs/dbraw/zinc/17/63/89/346176389.db2.gz DISLVHZQKFELLX-BWZBUEFSSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@H]1COC[C@@H](C)N1[C@H](C)C(=O)[O-] 307675387 346176467 /nfs/dbraw/zinc/17/64/67/346176467.db2.gz DISLVHZQKFELLX-GJMOJQLCSA-N -1 0 187.239 0.569 10 0 ACAERM C[C@H]1COC[C@@H](C)N1[C@@H](C)C(=O)[O-] 307675389 346176528 /nfs/dbraw/zinc/17/65/28/346176528.db2.gz DISLVHZQKFELLX-RNJXMRFFSA-N -1 0 187.239 0.569 10 0 ACAERM N/C(=C\c1ccns1)C(=O)[O-] 307680412 346179102 /nfs/dbraw/zinc/17/91/02/346179102.db2.gz UIISJUYETWQDAQ-HYXAFXHYSA-N -1 0 170.193 0.527 10 0 ACAERM C[C@@H]1CN(C(=O)C(=O)[O-])C(C)(C)C1 307683461 346181249 /nfs/dbraw/zinc/18/12/49/346181249.db2.gz UNUUDWVYCYGKPR-LURJTMIESA-N -1 0 185.223 0.718 10 0 ACAERM C[C@@H]([N-]C(=O)C(F)(F)F)C(C)(C)O 307683892 346181351 /nfs/dbraw/zinc/18/13/51/346181351.db2.gz VAJFBTFAMUAIDJ-SCSAIBSYSA-N -1 0 199.172 0.824 10 0 ACAERM C[C@H]1CN(C(=O)C(=O)[O-])C(C)(C)C1 307683462 346181470 /nfs/dbraw/zinc/18/14/70/346181470.db2.gz UNUUDWVYCYGKPR-ZCFIWIBFSA-N -1 0 185.223 0.718 10 0 ACAERM CC[C@]1([C@H]2CCOC2)OC(=O)[N-]C1=O 307687231 346183345 /nfs/dbraw/zinc/18/33/45/346183345.db2.gz CWPDMOMSARVLOP-IMTBSYHQSA-N -1 0 199.206 0.438 10 0 ACAERM CC[C@@]1([C@H]2CCOC2)OC(=O)[N-]C1=O 307687233 346183471 /nfs/dbraw/zinc/18/34/71/346183471.db2.gz CWPDMOMSARVLOP-RCOVLWMOSA-N -1 0 199.206 0.438 10 0 ACAERM CC[C@]1([C@@H]2CCOC2)OC(=O)[N-]C1=O 307687230 346183517 /nfs/dbraw/zinc/18/35/17/346183517.db2.gz CWPDMOMSARVLOP-HZGVNTEJSA-N -1 0 199.206 0.438 10 0 ACAERM CC[C@@]1([C@@H]2CCOC2)OC(=O)[N-]C1=O 307687232 346183526 /nfs/dbraw/zinc/18/35/26/346183526.db2.gz CWPDMOMSARVLOP-MUWHJKNJSA-N -1 0 199.206 0.438 10 0 ACAERM Cc1ncc([C@H]2OC(=O)[N-]C2=O)s1 307691206 346186106 /nfs/dbraw/zinc/18/61/06/346186106.db2.gz OLRYYMNXELVVPY-RXMQYKEDSA-N -1 0 198.203 0.759 10 0 ACAERM Cc1ncc([C@@H]2OC(=O)[N-]C2=O)s1 307691208 346186160 /nfs/dbraw/zinc/18/61/60/346186160.db2.gz OLRYYMNXELVVPY-YFKPBYRVSA-N -1 0 198.203 0.759 10 0 ACAERM CO[C@]1(C(=O)[O-])CC[C@H]1C 307692906 346187051 /nfs/dbraw/zinc/18/70/51/346187051.db2.gz SISKOVBYYMOMBH-IYSWYEEDSA-N -1 0 144.170 0.886 10 0 ACAERM CO[C@]1(C(=O)[O-])CC[C@@H]1C 307692904 346187133 /nfs/dbraw/zinc/18/71/33/346187133.db2.gz SISKOVBYYMOMBH-CAHLUQPWSA-N -1 0 144.170 0.886 10 0 ACAERM CO[C@@]1(C(=O)[O-])CC[C@H]1C 307692907 346187192 /nfs/dbraw/zinc/18/71/92/346187192.db2.gz SISKOVBYYMOMBH-VDTYLAMSSA-N -1 0 144.170 0.886 10 0 ACAERM CO[C@@]1(C(=O)[O-])CC[C@@H]1C 307692905 346187197 /nfs/dbraw/zinc/18/71/97/346187197.db2.gz SISKOVBYYMOMBH-FSPLSTOPSA-N -1 0 144.170 0.886 10 0 ACAERM Cc1cnnc(C2(C(=O)[O-])CC2)c1 307697091 346190002 /nfs/dbraw/zinc/19/00/02/346190002.db2.gz LLMBLJJUMGIAOE-UHFFFAOYSA-N -1 0 178.191 0.901 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCCOCC1 307699826 346190990 /nfs/dbraw/zinc/19/09/90/346190990.db2.gz KSMOUVVMRZAZOV-WGAJWPLOSA-N -1 0 185.223 0.743 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1CCCOCC1 307699825 346191372 /nfs/dbraw/zinc/19/13/72/346191372.db2.gz KSMOUVVMRZAZOV-RYEJSQLPSA-N -1 0 185.223 0.743 10 0 ACAERM Cc1n[nH]cc1NC(=O)CC(=O)[O-] 307703793 346193693 /nfs/dbraw/zinc/19/36/93/346193693.db2.gz WCAJBNVXTQTUAS-UHFFFAOYSA-N -1 0 183.167 0.131 10 0 ACAERM O=C([N-]c1cnoc1)c1cnns1 307704570 346193983 /nfs/dbraw/zinc/19/39/83/346193983.db2.gz STTUESSVTHCPGN-UHFFFAOYSA-N -1 0 196.191 0.778 10 0 ACAERM Cc1nc(-c2nccc(=O)[n-]2)no1 307712048 346198131 /nfs/dbraw/zinc/19/81/31/346198131.db2.gz VZWPLIBZXMOSQB-UHFFFAOYSA-N -1 0 178.151 0.541 10 0 ACAERM O=C([O-])C(=O)N1CCC12CCC2 307713620 346198947 /nfs/dbraw/zinc/19/89/47/346198947.db2.gz CBGBPGDLCUPHOY-UHFFFAOYSA-N -1 0 169.180 0.226 10 0 ACAERM Cc1cnccc1-c1n[n-]c(=O)o1 307719595 346201498 /nfs/dbraw/zinc/20/14/98/346201498.db2.gz NJHPGAMMZRUNNO-UHFFFAOYSA-N -1 0 177.163 0.733 10 0 ACAERM CC(C)(C)C(=O)Nc1n[nH]c(=O)[n-]1 307719078 346201505 /nfs/dbraw/zinc/20/15/05/346201505.db2.gz MIXBMENPDDQTBG-UHFFFAOYSA-N -1 0 184.199 0.083 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])CN1C(N)=O 307721606 346202379 /nfs/dbraw/zinc/20/23/79/346202379.db2.gz XADPDDCEAKWZJL-PHDIDXHHSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@@H]1CC[C@H](C(=O)[O-])CN1C(N)=O 307721607 346202381 /nfs/dbraw/zinc/20/23/81/346202381.db2.gz XADPDDCEAKWZJL-RITPCOANSA-N -1 0 186.211 0.250 10 0 ACAERM CC(C)c1[nH]oc(=[NH2+])c1C(N)=O 307721852 346202400 /nfs/dbraw/zinc/20/24/00/346202400.db2.gz XHTHNBUZBOBVQS-UHFFFAOYSA-N -1 0 169.184 0.309 10 0 ACAERM C[C@H]1CC[C@@H](C(=O)[O-])CN1C(N)=O 307721605 346202501 /nfs/dbraw/zinc/20/25/01/346202501.db2.gz XADPDDCEAKWZJL-NTSWFWBYSA-N -1 0 186.211 0.250 10 0 ACAERM C[C@H]1CC[C@H](C(=O)[O-])CN1C(N)=O 307721608 346202589 /nfs/dbraw/zinc/20/25/89/346202589.db2.gz XADPDDCEAKWZJL-WDSKDSINSA-N -1 0 186.211 0.250 10 0 ACAERM O=C(c1cc(=O)[n-]o1)N1CCCO1 307727753 346206338 /nfs/dbraw/zinc/20/63/38/346206338.db2.gz DPXJXYPLXKABSF-UHFFFAOYSA-N -1 0 184.151 0.158 10 0 ACAERM Cc1nc(-c2n[nH]c(CO)n2)co1 307730976 346208303 /nfs/dbraw/zinc/20/83/03/346208303.db2.gz IZDWRPVBAJMQCD-UHFFFAOYSA-N -1 0 180.167 0.260 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@@H]1CC[C@H]2C[C@H]21 307732735 346209508 /nfs/dbraw/zinc/20/95/08/346209508.db2.gz MARHSQHALVADIK-YYWONIAYSA-N -1 0 170.208 0.868 10 0 ACAERM C[C@](O)(C(=O)[O-])[C@@H]1CC[C@@H]2C[C@@H]21 307732719 346209532 /nfs/dbraw/zinc/20/95/32/346209532.db2.gz MARHSQHALVADIK-JVZYCSMKSA-N -1 0 170.208 0.868 10 0 ACAERM O=c1[n-]c(CC2CCCC2)n[nH]1 307736913 346211641 /nfs/dbraw/zinc/21/16/41/346211641.db2.gz SYWLYWCBZZFJGJ-UHFFFAOYSA-N -1 0 167.212 0.831 10 0 ACAERM CC1(NC(=O)/C=C\C(=O)[O-])CCC1 307738960 346212351 /nfs/dbraw/zinc/21/23/51/346212351.db2.gz XWIZYLKIZMSPJX-ARJAWSKDSA-N -1 0 183.207 0.686 10 0 ACAERM Cc1cn([C@@H]2CCOC2)nc1C(=O)[O-] 307745517 346216070 /nfs/dbraw/zinc/21/60/70/346216070.db2.gz SAUHBPRTUGHFND-SSDOTTSWSA-N -1 0 196.206 0.851 10 0 ACAERM Cc1cn([C@H]2CCOC2)nc1C(=O)[O-] 307745518 346216117 /nfs/dbraw/zinc/21/61/17/346216117.db2.gz SAUHBPRTUGHFND-ZETCQYMHSA-N -1 0 196.206 0.851 10 0 ACAERM CC(C)CC(=O)Nc1n[nH]c(=O)[n-]1 307749231 346218712 /nfs/dbraw/zinc/21/87/12/346218712.db2.gz FWEOIMVUQCLIKN-UHFFFAOYSA-N -1 0 184.199 0.083 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])C[C@@H](C)[C@H]1C 307754917 346223553 /nfs/dbraw/zinc/22/35/53/346223553.db2.gz BPCPCRPUMDQLEI-HCVRKRLWSA-N -1 0 185.223 0.622 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])C[C@H](C)[C@@H]1C 307754915 346223663 /nfs/dbraw/zinc/22/36/63/346223663.db2.gz BPCPCRPUMDQLEI-ATVXKPNKSA-N -1 0 185.223 0.622 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])C[C@H](C)[C@H]1C 307754916 346223820 /nfs/dbraw/zinc/22/38/20/346223820.db2.gz BPCPCRPUMDQLEI-CCGCGBOQSA-N -1 0 185.223 0.622 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])C[C@@H](C)[C@@H]1C 307754918 346223863 /nfs/dbraw/zinc/22/38/63/346223863.db2.gz BPCPCRPUMDQLEI-QIOHGKGESA-N -1 0 185.223 0.622 10 0 ACAERM N/C(=C\c1ccco1)C(=O)[O-] 307787411 346229109 /nfs/dbraw/zinc/22/91/09/346229109.db2.gz HUWGAXHIWLSBTP-XQRVVYSFSA-N -1 0 153.137 0.664 10 0 ACAERM C[C@@H]1CCC1=NOCC(=O)[O-] 307880412 346232174 /nfs/dbraw/zinc/23/21/74/346232174.db2.gz QGZQUFPGRGLFLQ-RXMQYKEDSA-N -1 0 157.169 0.874 10 0 ACAERM C[C@H]1CCC1=NOCC(=O)[O-] 307880413 346232189 /nfs/dbraw/zinc/23/21/89/346232189.db2.gz QGZQUFPGRGLFLQ-YFKPBYRVSA-N -1 0 157.169 0.874 10 0 ACAERM O=C([O-])/C=C\NCC1CCC1 307891107 346232507 /nfs/dbraw/zinc/23/25/07/346232507.db2.gz FFGCMBAGEXRWTB-PLNGDYQASA-N -1 0 155.197 0.974 10 0 ACAERM O=C([O-])/C=C/C=C1\CCOC1 307928255 346235892 /nfs/dbraw/zinc/23/58/92/346235892.db2.gz SYCJNZQQIAASAD-VMTUFMADSA-N -1 0 154.165 0.974 10 0 ACAERM C=C[C@H](OCOC)[C@H](C)C(=O)[O-] 307936145 346237092 /nfs/dbraw/zinc/23/70/92/346237092.db2.gz IBKXFNBMQJGALT-BQBZGAKWSA-N -1 0 174.196 0.882 10 0 ACAERM C=C[C@@H](OCOC)[C@H](C)C(=O)[O-] 308028580 346251262 /nfs/dbraw/zinc/25/12/62/346251262.db2.gz IBKXFNBMQJGALT-NKWVEPMBSA-N -1 0 174.196 0.882 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CC(OC)C1 308051264 346252210 /nfs/dbraw/zinc/25/22/10/346252210.db2.gz SCUAYPAXEYCPJY-ZETCQYMHSA-N -1 0 173.212 0.180 10 0 ACAERM CC[C@H](C(=O)[O-])N1CC(OC)C1 308051262 346252290 /nfs/dbraw/zinc/25/22/90/346252290.db2.gz SCUAYPAXEYCPJY-SSDOTTSWSA-N -1 0 173.212 0.180 10 0 ACAERM C/C=C\CCN1C(=O)[N-]C(=O)C1=O 308089250 346255270 /nfs/dbraw/zinc/25/52/70/346255270.db2.gz ONBVTINFUMVFIG-IHWYPQMZSA-N -1 0 182.179 0.031 10 0 ACAERM O=C([O-])C(=O)/C=C\[C@@H]1CCCOC1 308097202 346256001 /nfs/dbraw/zinc/25/60/01/346256001.db2.gz AQHQBHSSSGTMKW-AVALRIAPSA-N -1 0 184.191 0.623 10 0 ACAERM O=C([O-])C(=O)/C=C\[C@H]1CCCOC1 308097204 346256022 /nfs/dbraw/zinc/25/60/22/346256022.db2.gz AQHQBHSSSGTMKW-KFOINNEUSA-N -1 0 184.191 0.623 10 0 ACAERM O=C([O-])/C=C\NC1(CO)CCCC1 308115080 346257009 /nfs/dbraw/zinc/25/70/09/346257009.db2.gz PPDMOUZFKXSFIG-UTCJRWHESA-N -1 0 185.223 0.479 10 0 ACAERM CCn1cnc(/C=C(\N)C(=O)[O-])c1 308124926 346257594 /nfs/dbraw/zinc/25/75/94/346257594.db2.gz ACLGZPZTZYOLRY-CLTKARDFSA-N -1 0 181.195 0.287 10 0 ACAERM O=C([O-])/C=C\NCc1ccncn1 308121801 346257643 /nfs/dbraw/zinc/25/76/43/346257643.db2.gz LTGSXUNZCPDDLS-RQOWECAXSA-N -1 0 179.179 0.165 10 0 ACAERM Cc1[nH]c(C=NN)cc1C(=O)[O-] 308144831 346260826 /nfs/dbraw/zinc/26/08/26/346260826.db2.gz JHCNHLKKECTJJE-UHFFFAOYSA-N -1 0 167.168 0.314 10 0 ACAERM CS(=O)(=O)[N-]C(=O)/C=C\C1CC1 308154972 346263098 /nfs/dbraw/zinc/26/30/98/346263098.db2.gz OKZJIPIQCAGHRI-PLNGDYQASA-N -1 0 189.236 0.028 10 0 ACAERM COc1c(/C=C\C(=O)[O-])c(C)nn1C 308166030 346264538 /nfs/dbraw/zinc/26/45/38/346264538.db2.gz CDWGTSGRHHPPBP-PLNGDYQASA-N -1 0 196.206 0.835 10 0 ACAERM CC/C=C/[C@@H](O)C(=O)CCC(=O)[O-] 308232787 346273247 /nfs/dbraw/zinc/27/32/47/346273247.db2.gz UKWSOJARXAECLP-KGGZQZJCSA-N -1 0 186.207 0.747 10 0 ACAERM Cn1cc(/C=C/C=C\C(=O)[O-])nn1 308325730 346289699 /nfs/dbraw/zinc/28/96/99/346289699.db2.gz FPNIFOANPGTJEI-HZDAAVBUSA-N -1 0 179.179 0.469 10 0 ACAERM O=C([O-])c1ccccc1[C@@H](CO)NO 308361498 346292207 /nfs/dbraw/zinc/29/22/07/346292207.db2.gz GIHOUZFYNRMQLE-MRVPVSSYSA-N -1 0 197.190 0.397 10 0 ACAERM O=C([O-])c1ccccc1[C@H](CO)NO 308372538 346293790 /nfs/dbraw/zinc/29/37/90/346293790.db2.gz GIHOUZFYNRMQLE-QMMMGPOBSA-N -1 0 197.190 0.397 10 0 ACAERM Cc1cnn(C/C=C\C(=O)[O-])c(=O)c1 308410318 346299659 /nfs/dbraw/zinc/29/96/59/346299659.db2.gz CWTJCEKQCASWJK-IHWYPQMZSA-N -1 0 194.190 0.193 10 0 ACAERM C/C(=C/C(=O)[O-])CNc1cnn(C)c1 308445814 346304108 /nfs/dbraw/zinc/30/41/08/346304108.db2.gz OLPHJYISFNVWAV-CLTKARDFSA-N -1 0 195.222 0.863 10 0 ACAERM Cc1nccn(C/C=C\C(=O)[O-])c1=O 308460991 346305161 /nfs/dbraw/zinc/30/51/61/346305161.db2.gz FQDGMLQMSRIFPP-IHWYPQMZSA-N -1 0 194.190 0.193 10 0 ACAERM CC(=O)N/C(=C\c1ccc[nH]1)C(=O)[O-] 308506810 346309710 /nfs/dbraw/zinc/30/97/10/346309710.db2.gz ZILUSIHHTLTGSB-YVMONPNESA-N -1 0 194.190 0.576 10 0 ACAERM CO[C@H]1COCC/C1=C(/C)C(=O)[O-] 310367195 346319961 /nfs/dbraw/zinc/31/99/61/346319961.db2.gz WMKJDBVQHNBZIG-CZEYKFRCSA-N -1 0 186.207 0.823 10 0 ACAERM CO[C@@H]1COCC/C1=C(/C)C(=O)[O-] 310367196 346320070 /nfs/dbraw/zinc/32/00/70/346320070.db2.gz WMKJDBVQHNBZIG-HYDMIIDASA-N -1 0 186.207 0.823 10 0 ACAERM CN(O)N=Nc1ccccc1C(=O)[O-] 334138924 346326093 /nfs/dbraw/zinc/32/60/93/346326093.db2.gz LKLWPXKGNQLPQG-UHFFFAOYSA-O -1 0 196.186 0.625 10 0 ACAERM CCC(=O)N1CC[C@@H](C)[C@H](C(=O)[O-])C1 335375818 346392816 /nfs/dbraw/zinc/39/28/16/346392816.db2.gz PORFMEPRYYVSRD-HTQZYQBOSA-N -1 0 199.250 0.966 10 0 ACAERM CCC(=O)N1CC[C@H](C)[C@@H](C(=O)[O-])C1 335375821 346392834 /nfs/dbraw/zinc/39/28/34/346392834.db2.gz PORFMEPRYYVSRD-YUMQZZPRSA-N -1 0 199.250 0.966 10 0 ACAERM N/C(=C/c1cscn1)C(=O)[O-] 378714050 346483907 /nfs/dbraw/zinc/48/39/07/346483907.db2.gz WVMLYJKUCYXZJD-ORCRQEGFSA-N -1 0 170.193 0.527 10 0 ACAERM C[C@@H]1C(=NN)CC[C@H]1CC(=O)[O-] 378771031 346484045 /nfs/dbraw/zinc/48/40/45/346484045.db2.gz CDGITJSVNSVQKL-WDSKDSINSA-N -1 0 170.212 0.822 10 0 ACAERM C[C@@H]1C(=NN)CC[C@@H]1CC(=O)[O-] 378771028 346484124 /nfs/dbraw/zinc/48/41/24/346484124.db2.gz CDGITJSVNSVQKL-NTSWFWBYSA-N -1 0 170.212 0.822 10 0 ACAERM CCC(C)=NNCC(=O)[O-] 378739291 346484128 /nfs/dbraw/zinc/48/41/28/346484128.db2.gz IEKYKNKMYDJJFV-UHFFFAOYSA-N -1 0 144.174 0.447 10 0 ACAERM C[C@H]1C(=NN)CC[C@H]1CC(=O)[O-] 378771030 346484146 /nfs/dbraw/zinc/48/41/46/346484146.db2.gz CDGITJSVNSVQKL-RITPCOANSA-N -1 0 170.212 0.822 10 0 ACAERM CC(=NN)c1cc(C(=O)[O-])co1 378779105 346484239 /nfs/dbraw/zinc/48/42/39/346484239.db2.gz GPQKHCTXWJVLSE-UHFFFAOYSA-N -1 0 168.152 0.661 10 0 ACAERM C[C@H]1C(=NN)CC[C@@H]1CC(=O)[O-] 378771029 346484255 /nfs/dbraw/zinc/48/42/55/346484255.db2.gz CDGITJSVNSVQKL-PHDIDXHHSA-N -1 0 170.212 0.822 10 0 ACAERM O=C([O-])CNN=C1CCSC1 378863315 346485256 /nfs/dbraw/zinc/48/52/56/346485256.db2.gz VDYNPVJAIWSSGZ-UHFFFAOYSA-N -1 0 174.225 0.154 10 0 ACAERM C=CCCN/C=C\C(=O)[O-] 378972553 346487929 /nfs/dbraw/zinc/48/79/29/346487929.db2.gz FXIZZNACNDVCNW-XQRVVYSFSA-N -1 0 141.170 0.750 10 0 ACAERM CC=NOCC(=O)[O-] 379117206 346489449 /nfs/dbraw/zinc/48/94/49/346489449.db2.gz UXGFKVFGPBLIFN-UHFFFAOYSA-N -1 0 117.104 0.093 10 0 ACAERM NN=Cc1cc(C(=O)[O-])cs1 379207829 346490054 /nfs/dbraw/zinc/49/00/54/346490054.db2.gz CFXXTLOPFDBAQM-UHFFFAOYSA-N -1 0 170.193 0.739 10 0 ACAERM CCn1nccc1/C=C(\N)C(=O)[O-] 379286421 346491390 /nfs/dbraw/zinc/49/13/90/346491390.db2.gz NECLDCFNXFDIOX-ALCCZGGFSA-N -1 0 181.195 0.287 10 0 ACAERM C[C@@H]1/C(=C/C(=O)[O-])CCS1(=O)=O 379338705 346502903 /nfs/dbraw/zinc/50/29/03/346502903.db2.gz NVTFJVLJRRKEKB-YWSOBTQUSA-N -1 0 190.220 0.204 10 0 ACAERM C[C@H]1/C(=C/C(=O)[O-])CCS1(=O)=O 379338704 346503059 /nfs/dbraw/zinc/50/30/59/346503059.db2.gz NVTFJVLJRRKEKB-WHEKYOLUSA-N -1 0 190.220 0.204 10 0 ACAERM CCCn1[n-]c(C)c(CCO)c1=O 379400017 346516580 /nfs/dbraw/zinc/51/65/80/346516580.db2.gz IAWBKXLWCRNPSI-MRVPVSSYSA-N -1 0 184.239 0.613 10 0 ACAERM CCCn1[n-]c(C)c(CCO)c1=O 379400018 346516669 /nfs/dbraw/zinc/51/66/69/346516669.db2.gz IAWBKXLWCRNPSI-QMMMGPOBSA-N -1 0 184.239 0.613 10 0 ACAERM C=CCCCNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 379520283 346524116 /nfs/dbraw/zinc/52/41/16/346524116.db2.gz DBDBHAZMUBXGFW-SFYZADRCSA-N -1 0 197.234 0.790 10 0 ACAERM C=CCCCNC(=O)[C@H]1C[C@@H]1C(=O)[O-] 379520284 346524219 /nfs/dbraw/zinc/52/42/19/346524219.db2.gz DBDBHAZMUBXGFW-YUMQZZPRSA-N -1 0 197.234 0.790 10 0 ACAERM CC1(CN/C=C\C(=O)[O-])CCOCC1 379512956 346524314 /nfs/dbraw/zinc/52/43/14/346524314.db2.gz UIIWIRRXVMRTMA-DJWKRKHSSA-N -1 0 199.250 0.991 10 0 ACAERM Cc1cn(C/C=C\C(=O)[O-])ccc1=O 379548190 346524826 /nfs/dbraw/zinc/52/48/26/346524826.db2.gz YNSBMYFZSSHBMA-IHWYPQMZSA-N -1 0 193.202 0.798 10 0 ACAERM COc1ncccc1/C=C(\N)C(=O)[O-] 379545925 346525032 /nfs/dbraw/zinc/52/50/32/346525032.db2.gz WRBJOEPCENABEE-ALCCZGGFSA-N -1 0 194.190 0.474 10 0 ACAERM CC(C)c1noc(=NCC[C@@H](C)O)[n-]1 379618946 346527110 /nfs/dbraw/zinc/52/71/10/346527110.db2.gz CBGBKDGWOYIREH-SSDOTTSWSA-N -1 0 199.254 0.798 10 0 ACAERM CO[C@H]1COCC/C1=C(/F)C(=O)[O-] 380053566 346528982 /nfs/dbraw/zinc/52/89/82/346528982.db2.gz WCCVIDHJXVKMMG-ZHURGCMGSA-N -1 0 190.170 0.730 10 0 ACAERM CO[C@@H]1COCC/C1=C(/F)C(=O)[O-] 380053563 346529220 /nfs/dbraw/zinc/52/92/20/346529220.db2.gz WCCVIDHJXVKMMG-XOQWBGJWSA-N -1 0 190.170 0.730 10 0 ACAERM Cc1nc(COCC(=O)[O-])co1 381853827 346530571 /nfs/dbraw/zinc/53/05/71/346530571.db2.gz YLJZQGHMOMBTPI-UHFFFAOYSA-N -1 0 171.152 0.584 10 0 ACAERM O=C([O-])CNN=CC1CC1 382182686 346533303 /nfs/dbraw/zinc/53/33/03/346533303.db2.gz ZVOUIYNHCHDRBD-UHFFFAOYSA-N -1 0 142.158 0.056 10 0 ACAERM O=C([O-])/C=C\N1CC=CC1 382482204 346534875 /nfs/dbraw/zinc/53/48/75/346534875.db2.gz QHEIUVFGJXHISV-UTCJRWHESA-N -1 0 139.154 0.457 10 0 ACAERM C[C@H]1C(=NO)CC[C@H]1C(=O)[O-] 383549123 346536607 /nfs/dbraw/zinc/53/66/07/346536607.db2.gz MQNXZPOEFGSLLH-RFZPGFLSSA-N -1 0 157.169 0.947 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CC1=NO 383545771 346536687 /nfs/dbraw/zinc/53/66/87/346536687.db2.gz BFWXQCVVSDLPBB-WHFBIAKZSA-N -1 0 157.169 0.947 10 0 ACAERM CCCNC(=O)/C(C)=C\C(=O)[O-] 383480820 346536721 /nfs/dbraw/zinc/53/67/21/346536721.db2.gz XLVZBRLQDBIWMS-WAYWQWQTSA-N -1 0 171.196 0.544 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CC1=NO 383545769 346536733 /nfs/dbraw/zinc/53/67/33/346536733.db2.gz BFWXQCVVSDLPBB-RFZPGFLSSA-N -1 0 157.169 0.947 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CC1=NO 383545768 346536769 /nfs/dbraw/zinc/53/67/69/346536769.db2.gz BFWXQCVVSDLPBB-CRCLSJGQSA-N -1 0 157.169 0.947 10 0 ACAERM C[C@H]1C(=NO)CC[C@@H]1C(=O)[O-] 383549124 346536793 /nfs/dbraw/zinc/53/67/93/346536793.db2.gz MQNXZPOEFGSLLH-UHNVWZDZSA-N -1 0 157.169 0.947 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CC1=NO 383545770 346536820 /nfs/dbraw/zinc/53/68/20/346536820.db2.gz BFWXQCVVSDLPBB-UHNVWZDZSA-N -1 0 157.169 0.947 10 0 ACAERM C[C@@H]1C(=NO)CC[C@H]1C(=O)[O-] 383549122 346536840 /nfs/dbraw/zinc/53/68/40/346536840.db2.gz MQNXZPOEFGSLLH-CRCLSJGQSA-N -1 0 157.169 0.947 10 0 ACAERM C[C@@H]1C(=NO)CC[C@@H]1C(=O)[O-] 383549125 346536874 /nfs/dbraw/zinc/53/68/74/346536874.db2.gz MQNXZPOEFGSLLH-WHFBIAKZSA-N -1 0 157.169 0.947 10 0 ACAERM C/C=C/CNC(=O)C(C)(C)C(=O)[O-] 384703330 346538380 /nfs/dbraw/zinc/53/83/80/346538380.db2.gz BMIVMHOXKHWNKO-SNAWJCMRSA-N -1 0 185.223 0.790 10 0 ACAERM Cc1nc(/C=C(\N)C(=O)[O-])cs1 384636660 346538395 /nfs/dbraw/zinc/53/83/95/346538395.db2.gz WSIIDBGWRGXBEJ-KXFIGUGUSA-N -1 0 184.220 0.836 10 0 ACAERM C/C=C\CNC(=O)C(C)(C)C(=O)[O-] 384703329 346538571 /nfs/dbraw/zinc/53/85/71/346538571.db2.gz BMIVMHOXKHWNKO-PLNGDYQASA-N -1 0 185.223 0.790 10 0 ACAERM C/C=C/CNC(=O)[C@@H]1C[C@H]1C(=O)[O-] 384767197 346539248 /nfs/dbraw/zinc/53/92/48/346539248.db2.gz REJGZJCLGHEKNA-WUCZRCLBSA-N -1 0 183.207 0.399 10 0 ACAERM C/C=C\CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 384767190 346539187 /nfs/dbraw/zinc/53/91/87/346539187.db2.gz REJGZJCLGHEKNA-SUPXCHNOSA-N -1 0 183.207 0.399 10 0 ACAERM C/C=C/CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 384767188 346539245 /nfs/dbraw/zinc/53/92/45/346539245.db2.gz REJGZJCLGHEKNA-DIZYNNQWSA-N -1 0 183.207 0.399 10 0 ACAERM C/C=C/CNC(=O)NCCC(=O)[O-] 384799060 346539263 /nfs/dbraw/zinc/53/92/63/346539263.db2.gz XJRQFXQYADHWPO-NSCUHMNNSA-N -1 0 186.211 0.336 10 0 ACAERM C/C=C\CNC(=O)[C@@H]1C[C@H]1C(=O)[O-] 384767194 346539362 /nfs/dbraw/zinc/53/93/62/346539362.db2.gz REJGZJCLGHEKNA-VZXHJCIISA-N -1 0 183.207 0.399 10 0 ACAERM C/C=C\CNC(=O)NCCC(=O)[O-] 384799059 346539443 /nfs/dbraw/zinc/53/94/43/346539443.db2.gz XJRQFXQYADHWPO-IHWYPQMZSA-N -1 0 186.211 0.336 10 0 ACAERM CC[C@@H](O)C(=O)CCC(=O)[O-] 387544127 346545492 /nfs/dbraw/zinc/54/54/92/346545492.db2.gz HGAIGHCTUYURCA-RXMQYKEDSA-N -1 0 160.169 0.191 10 0 ACAERM C/C=C\C[S@](=O)[C@@H](C)C(=O)[O-] 388071855 346545966 /nfs/dbraw/zinc/54/59/66/346545966.db2.gz DSDUOAGVGOTCCB-KLYNHEOHSA-N -1 0 176.237 0.784 10 0 ACAERM C/C=C\C[S@](=O)[C@H](C)C(=O)[O-] 388071856 346546052 /nfs/dbraw/zinc/54/60/52/346546052.db2.gz DSDUOAGVGOTCCB-PCWUOXRTSA-N -1 0 176.237 0.784 10 0 ACAERM C[C@@H]1C[C@H](CC(=O)[O-])CO1 401845702 346619634 /nfs/dbraw/zinc/61/96/34/346619634.db2.gz ASGCFEYFDZRGCS-PHDIDXHHSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@@H]1CC[C@@](O)(C(=O)[O-])CO1 401860583 346620418 /nfs/dbraw/zinc/62/04/18/346620418.db2.gz HVURLSGDJQHUAH-VDTYLAMSSA-N -1 0 160.169 0.001 10 0 ACAERM C[C@@H]1CC[C@@](O)(CC(=O)[O-])CO1 401894409 346623115 /nfs/dbraw/zinc/62/31/15/346623115.db2.gz VJVLYKGRVHUGOO-HTRCEHHLSA-N -1 0 174.196 0.391 10 0 ACAERM CC(C)(C(=O)[O-])C1=NC(=O)CS1 402683339 346631045 /nfs/dbraw/zinc/63/10/45/346631045.db2.gz IYZMPGVRFYFBEM-UHFFFAOYSA-N -1 0 187.220 0.769 10 0 ACAERM CC=CC(=O)N[C@@H](C)c1n[nH]c(=O)[n-]1 392397128 346573863 /nfs/dbraw/zinc/57/38/63/346573863.db2.gz HVLBZHSRJJPEFV-XUELKZDXSA-N -1 0 196.210 0.264 10 0 ACAERM C[C@@H]1CCC[C@]1(O)CN/C=C\C(=O)[O-] 392761157 346574008 /nfs/dbraw/zinc/57/40/08/346574008.db2.gz LCDPRBURDVXVAC-FNVHLECISA-N -1 0 199.250 0.725 10 0 ACAERM CC=CC(=O)N[C@H](C)c1n[nH]c(=O)[n-]1 392397127 346574169 /nfs/dbraw/zinc/57/41/69/346574169.db2.gz HVLBZHSRJJPEFV-CLBPYYFESA-N -1 0 196.210 0.264 10 0 ACAERM C[C@@H]1CCC[C@@]1(O)CN/C=C\C(=O)[O-] 392761161 346574203 /nfs/dbraw/zinc/57/42/03/346574203.db2.gz LCDPRBURDVXVAC-XIWDZPRGSA-N -1 0 199.250 0.725 10 0 ACAERM Cc1nnc(CN/C=C\C(=O)[O-])s1 391728354 346574236 /nfs/dbraw/zinc/57/42/36/346574236.db2.gz TVBYFGJKZFGQMD-IHWYPQMZSA-N -1 0 199.235 0.534 10 0 ACAERM C/C(=C/c1cnn(C)n1)C(=O)[O-] 393334103 346575762 /nfs/dbraw/zinc/57/57/62/346575762.db2.gz WMJSFPWAQYNWIO-HYXAFXHYSA-N -1 0 167.168 0.303 10 0 ACAERM C[C@H]1CN(/C=C\C(=O)[O-])CCC1=O 393349633 346576852 /nfs/dbraw/zinc/57/68/52/346576852.db2.gz SFFUJMMQEOIQAH-GLCRXLCDSA-N -1 0 183.207 0.496 10 0 ACAERM C[C@@H]1CN(/C=C\C(=O)[O-])CCC1=O 393349636 346577001 /nfs/dbraw/zinc/57/70/01/346577001.db2.gz SFFUJMMQEOIQAH-YSCPKTQFSA-N -1 0 183.207 0.496 10 0 ACAERM Cn1ccnc1CN/C=C\C(=O)[O-] 393356901 346577232 /nfs/dbraw/zinc/57/72/32/346577232.db2.gz XSUJXJQFMRGFCT-IHWYPQMZSA-N -1 0 181.195 0.108 10 0 ACAERM O=C([O-])[C@H](O)c1cnsc1 404999178 346655494 /nfs/dbraw/zinc/65/54/94/346655494.db2.gz LSDRKXDAEABVQL-SCSAIBSYSA-N -1 0 159.166 0.261 10 0 ACAERM O=C([O-])/C=C\NCC1CC1 393560790 346578840 /nfs/dbraw/zinc/57/88/40/346578840.db2.gz KKKADZQVQFSWAR-ARJAWSKDSA-N -1 0 141.170 0.584 10 0 ACAERM CN=c1nc(C2CSC2)[n-]s1 405122568 346658267 /nfs/dbraw/zinc/65/82/67/346658267.db2.gz JCEQKNQSINKLNY-UHFFFAOYSA-N -1 0 187.293 0.832 10 0 ACAERM O=C([O-])/C=C\NC[C@@H]1CCC[C@@H](O)C1 393669423 346580468 /nfs/dbraw/zinc/58/04/68/346580468.db2.gz IERXNUDAULEPJQ-UVSMVFJQSA-N -1 0 199.250 0.725 10 0 ACAERM O=C([O-])/C=C\NC[C@@H]1CCC[C@H](O)C1 393669421 346580753 /nfs/dbraw/zinc/58/07/53/346580753.db2.gz IERXNUDAULEPJQ-KHTCFXRASA-N -1 0 199.250 0.725 10 0 ACAERM CO[C@H]1COCC/C1=C/C(=O)[O-] 393942413 346583899 /nfs/dbraw/zinc/58/38/99/346583899.db2.gz LFWIFMJVAMSSED-NGAMADIESA-N -1 0 172.180 0.433 10 0 ACAERM CO[C@@H]1COCC/C1=C/C(=O)[O-] 393942410 346583991 /nfs/dbraw/zinc/58/39/91/346583991.db2.gz LFWIFMJVAMSSED-FXXDRWHHSA-N -1 0 172.180 0.433 10 0 ACAERM NN=Cc1c[nH]c(C(=O)[O-])c1 393932754 346584003 /nfs/dbraw/zinc/58/40/03/346584003.db2.gz OBQWDUBBUAECRF-UHFFFAOYSA-N -1 0 153.141 0.006 10 0 ACAERM O=C([O-])/C(F)=C\c1cncnc1 394135327 346584190 /nfs/dbraw/zinc/58/41/90/346584190.db2.gz NMGQOCCNQLRYTO-LZCJLJQNSA-N -1 0 168.127 0.872 10 0 ACAERM C/C=C/CNC(=O)N1CC(C(=O)[O-])C1 394938646 346585303 /nfs/dbraw/zinc/58/53/03/346585303.db2.gz CQQWCCWMFOACCC-NSCUHMNNSA-N -1 0 198.222 0.289 10 0 ACAERM C/C=C\CNC(=O)N1CC(C(=O)[O-])C1 394938642 346585322 /nfs/dbraw/zinc/58/53/22/346585322.db2.gz CQQWCCWMFOACCC-IHWYPQMZSA-N -1 0 198.222 0.289 10 0 ACAERM C/C=C/CNC(=O)N(C)CC(=O)[O-] 394984060 346585361 /nfs/dbraw/zinc/58/53/61/346585361.db2.gz YCIRNDJKENYAMQ-ONEGZZNKSA-N -1 0 186.211 0.289 10 0 ACAERM C/C=C\CNC(=O)N(C)CC(=O)[O-] 394984058 346585601 /nfs/dbraw/zinc/58/56/01/346585601.db2.gz YCIRNDJKENYAMQ-ARJAWSKDSA-N -1 0 186.211 0.289 10 0 ACAERM C/C(=C/c1cnnn1C)C(=O)[O-] 394912584 346585690 /nfs/dbraw/zinc/58/56/90/346585690.db2.gz WJMDNVPFHYVWIS-HYXAFXHYSA-N -1 0 167.168 0.303 10 0 ACAERM C/C(=C/CN1CC(C)(O)C1)C(=O)[O-] 395194888 346587033 /nfs/dbraw/zinc/58/70/33/346587033.db2.gz BYQISRKYZOYPFX-CLTKARDFSA-N -1 0 185.223 0.084 10 0 ACAERM CN(C)c1cnnc(OCC(=O)[O-])c1 396169108 346588072 /nfs/dbraw/zinc/58/80/72/346588072.db2.gz FKCBOGPPCHXSFZ-UHFFFAOYSA-N -1 0 197.194 0.006 10 0 ACAERM C/C(=C/C(=O)[O-])CN(C)O 396509415 346589873 /nfs/dbraw/zinc/58/98/73/346589873.db2.gz ZSTMMCMSJPOQRU-HYXAFXHYSA-N -1 0 145.158 0.338 10 0 ACAERM C=CCN(C)C(=O)[C@@H]1CC[C@@H]1C(=O)[O-] 397053461 346591138 /nfs/dbraw/zinc/59/11/38/346591138.db2.gz ZJCDVEOETABZNX-SFYZADRCSA-N -1 0 197.234 0.742 10 0 ACAERM C[C@@]1(CN/C=C\C(=O)[O-])CCOC1 397295247 346592371 /nfs/dbraw/zinc/59/23/71/346592371.db2.gz MUOHRFMYTYJTHD-MDHMXLOGSA-N -1 0 185.223 0.601 10 0 ACAERM C[C@]1(CN/C=C\C(=O)[O-])CCOC1 397295245 346592394 /nfs/dbraw/zinc/59/23/94/346592394.db2.gz MUOHRFMYTYJTHD-FIFYQCSRSA-N -1 0 185.223 0.601 10 0 ACAERM C=CCCNC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] 397475257 346592421 /nfs/dbraw/zinc/59/24/21/346592421.db2.gz ZBMCJGLVKMMSEI-SFYZADRCSA-N -1 0 197.234 0.790 10 0 ACAERM O=C([O-])/C=C\NCC1=CCOCC1 397718181 346593053 /nfs/dbraw/zinc/59/30/53/346593053.db2.gz IJBWAJIVIYFYTH-RJRFIUFISA-N -1 0 183.207 0.521 10 0 ACAERM N/C(=C/c1ccns1)C(=O)[O-] 401180574 346602985 /nfs/dbraw/zinc/60/29/85/346602985.db2.gz UIISJUYETWQDAQ-HWKANZROSA-N -1 0 170.193 0.527 10 0 ACAERM C[C@@H]1CC[C@]2(CO1)OC(=O)[N-]C2=O 401405216 346605739 /nfs/dbraw/zinc/60/57/39/346605739.db2.gz OSDFRAQFULOKJG-SVGQVSJJSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@H]1CC[C@@]2(CO1)OC(=O)[N-]C2=O 401405223 346605769 /nfs/dbraw/zinc/60/57/69/346605769.db2.gz OSDFRAQFULOKJG-XNCJUZBTSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@@H]1CC[C@@]2(CO1)OC(=O)[N-]C2=O 401405227 346606075 /nfs/dbraw/zinc/60/60/75/346606075.db2.gz OSDFRAQFULOKJG-XRGYYRRGSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@H]1CC[C@]2(CO1)OC(=O)[N-]C2=O 401405230 346606191 /nfs/dbraw/zinc/60/61/91/346606191.db2.gz OSDFRAQFULOKJG-YLWLKBPMSA-N -1 0 185.179 0.191 10 0 ACAERM C[C@H]1C[C@H](n2nn[n-]c2=S)CO1 401613425 346612960 /nfs/dbraw/zinc/61/29/60/346612960.db2.gz LNJYZHPTPLTEQA-WHFBIAKZSA-N -1 0 186.240 0.312 10 0 ACAERM C[C@H]1C[C@@H](n2nn[n-]c2=S)CO1 401613208 346613051 /nfs/dbraw/zinc/61/30/51/346613051.db2.gz LNJYZHPTPLTEQA-CRCLSJGQSA-N -1 0 186.240 0.312 10 0 ACAERM C[C@@H]1C[C@@H](n2nn[n-]c2=S)CO1 401613213 346613162 /nfs/dbraw/zinc/61/31/62/346613162.db2.gz LNJYZHPTPLTEQA-RFZPGFLSSA-N -1 0 186.240 0.312 10 0 ACAERM C[C@@H]1C[C@H](n2nn[n-]c2=S)CO1 401613216 346613330 /nfs/dbraw/zinc/61/33/30/346613330.db2.gz LNJYZHPTPLTEQA-UHNVWZDZSA-N -1 0 186.240 0.312 10 0 ACAERM CC(F)(F)c1noc(C(=O)[O-])n1 401677149 346614987 /nfs/dbraw/zinc/61/49/87/346614987.db2.gz PBMJVYWHCTXKPP-UHFFFAOYSA-N -1 0 178.094 0.880 10 0 ACAERM CC(F)(F)c1noc(=N)[n-]1 401708667 346615919 /nfs/dbraw/zinc/61/59/19/346615919.db2.gz UGEHOUSVEAEYBD-UHFFFAOYSA-N -1 0 149.100 0.594 10 0 ACAERM Cn1cncc1Cn1cc([O-])cn1 401800350 346618266 /nfs/dbraw/zinc/61/82/66/346618266.db2.gz SLLCCMJEPPZHNA-UHFFFAOYSA-N -1 0 178.195 0.371 10 0 ACAERM C[C@@H]1C[C@@H](CC(=O)[O-])CO1 401845707 346619436 /nfs/dbraw/zinc/61/94/36/346619436.db2.gz ASGCFEYFDZRGCS-RITPCOANSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@H]1C[C@H](CC(=O)[O-])CO1 401845698 346619509 /nfs/dbraw/zinc/61/95/09/346619509.db2.gz ASGCFEYFDZRGCS-NTSWFWBYSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@H]1C/C(=C\C(=O)[O-])CO1 401845009 346619533 /nfs/dbraw/zinc/61/95/33/346619533.db2.gz AICWEBIBJJQAGV-HVPJABPFSA-N -1 0 142.154 0.806 10 0 ACAERM C[C@H]1C[C@@H](CC(=O)[O-])CO1 401845709 346619538 /nfs/dbraw/zinc/61/95/38/346619538.db2.gz ASGCFEYFDZRGCS-WDSKDSINSA-N -1 0 144.170 0.886 10 0 ACAERM C[C@@H]1C/C(=C\C(=O)[O-])CO1 401845019 346619598 /nfs/dbraw/zinc/61/95/98/346619598.db2.gz AICWEBIBJJQAGV-TZIUJERQSA-N -1 0 142.154 0.806 10 0 ACAERM C[C@H]1C/C(=C/C(=O)[O-])CO1 401845016 346619662 /nfs/dbraw/zinc/61/96/62/346619662.db2.gz AICWEBIBJJQAGV-LPHWOVDOSA-N -1 0 142.154 0.806 10 0 ACAERM C[C@@H]1C/C(=C/C(=O)[O-])CO1 401845018 346619809 /nfs/dbraw/zinc/61/98/09/346619809.db2.gz AICWEBIBJJQAGV-NSHLVMESSA-N -1 0 142.154 0.806 10 0 ACAERM C[C@@H]1CC[C@](O)(C(=O)[O-])CO1 401860582 346620080 /nfs/dbraw/zinc/62/00/80/346620080.db2.gz HVURLSGDJQHUAH-IYSWYEEDSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])[C@H](F)c1cn[nH]c1 401856061 346620182 /nfs/dbraw/zinc/62/01/82/346620182.db2.gz YWBAOWUUJMMKOV-SCSAIBSYSA-N -1 0 144.105 0.505 10 0 ACAERM C[C@H]1CC[C@@](O)(C(=O)[O-])CO1 401860580 346620200 /nfs/dbraw/zinc/62/02/00/346620200.db2.gz HVURLSGDJQHUAH-FSPLSTOPSA-N -1 0 160.169 0.001 10 0 ACAERM C[C@H]1CC[C@](O)(C(=O)[O-])CO1 401860579 346620298 /nfs/dbraw/zinc/62/02/98/346620298.db2.gz HVURLSGDJQHUAH-CAHLUQPWSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])[C@@H](F)c1cn[nH]c1 401856060 346620310 /nfs/dbraw/zinc/62/03/10/346620310.db2.gz YWBAOWUUJMMKOV-BYPYZUCNSA-N -1 0 144.105 0.505 10 0 ACAERM O=C([O-])[C@@H](F)c1c[nH]cn1 401847074 346620312 /nfs/dbraw/zinc/62/03/12/346620312.db2.gz VBOQBFBVDUGLGG-BYPYZUCNSA-N -1 0 144.105 0.505 10 0 ACAERM O=C([O-])[C@H](F)c1c[nH]cn1 401847075 346620446 /nfs/dbraw/zinc/62/04/46/346620446.db2.gz VBOQBFBVDUGLGG-SCSAIBSYSA-N -1 0 144.105 0.505 10 0 ACAERM O=C([O-])C(F)(F)c1c[nH]cn1 401858010 346620498 /nfs/dbraw/zinc/62/04/98/346620498.db2.gz ZWSHYJAJGLKMGY-UHFFFAOYSA-N -1 0 162.095 0.586 10 0 ACAERM C[C@@H]1CC[C@@](O)([C@@H](F)C(=O)[O-])CO1 401864539 346620992 /nfs/dbraw/zinc/62/09/92/346620992.db2.gz JMUFEEARXVLBQB-CHKWXVPMSA-N -1 0 192.186 0.339 10 0 ACAERM C[C@@H]1CC[C@](O)([C@@H](F)C(=O)[O-])CO1 401864541 346621037 /nfs/dbraw/zinc/62/10/37/346621037.db2.gz JMUFEEARXVLBQB-GKROBHDKSA-N -1 0 192.186 0.339 10 0 ACAERM C[C@@H]1CC[C@](O)([C@H](F)C(=O)[O-])CO1 401864533 346621061 /nfs/dbraw/zinc/62/10/61/346621061.db2.gz JMUFEEARXVLBQB-ATRFCDNQSA-N -1 0 192.186 0.339 10 0 ACAERM C[C@@H]1CC[C@@](O)([C@H](F)C(=O)[O-])CO1 401864543 346621221 /nfs/dbraw/zinc/62/12/21/346621221.db2.gz JMUFEEARXVLBQB-JKMUOGBPSA-N -1 0 192.186 0.339 10 0 ACAERM C[C@@H]1C[C@@H]([C@@H](F)C(=O)[O-])CO1 401877678 346621454 /nfs/dbraw/zinc/62/14/54/346621454.db2.gz MOIYSYGUEFKELP-HSUXUTPPSA-N -1 0 162.160 0.834 10 0 ACAERM C[C@@H]1C[C@H]([C@@H](F)C(=O)[O-])CO1 401877681 346621614 /nfs/dbraw/zinc/62/16/14/346621614.db2.gz MOIYSYGUEFKELP-NGJCXOISSA-N -1 0 162.160 0.834 10 0 ACAERM C[C@@H]1C[C@H]([C@H](F)C(=O)[O-])CO1 401877683 346621832 /nfs/dbraw/zinc/62/18/32/346621832.db2.gz MOIYSYGUEFKELP-SRQIZXRXSA-N -1 0 162.160 0.834 10 0 ACAERM C[C@@H]1C[C@@H]([C@H](F)C(=O)[O-])CO1 401877682 346621934 /nfs/dbraw/zinc/62/19/34/346621934.db2.gz MOIYSYGUEFKELP-PBXRRBTRSA-N -1 0 162.160 0.834 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)CC[C@@H](C)OC1 401895762 346623086 /nfs/dbraw/zinc/62/30/86/346623086.db2.gz WSJPDKUUBYTTJE-BHNWBGBOSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H]1CC[C@@](O)(CC(=O)[O-])CO1 401894410 346623126 /nfs/dbraw/zinc/62/31/26/346623126.db2.gz VJVLYKGRVHUGOO-POYBYMJQSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@H]1CC[C@](O)(CC(=O)[O-])CO1 401894412 346623152 /nfs/dbraw/zinc/62/31/52/346623152.db2.gz VJVLYKGRVHUGOO-SVRRBLITSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@H]1CC[C@](O)([C@@H](C)C(=O)[O-])CO1 401895763 346623180 /nfs/dbraw/zinc/62/31/80/346623180.db2.gz WSJPDKUUBYTTJE-BKPPORCPSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H]1CC[C@](O)(CC(=O)[O-])CO1 401894413 346623230 /nfs/dbraw/zinc/62/32/30/346623230.db2.gz VJVLYKGRVHUGOO-XPUUQOCRSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@H]1CC[C@@](O)([C@@H](C)C(=O)[O-])CO1 401895765 346623341 /nfs/dbraw/zinc/62/33/41/346623341.db2.gz WSJPDKUUBYTTJE-FJXKBIBVSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(O)CC[C@@H](C)OC1 401895766 346623343 /nfs/dbraw/zinc/62/33/43/346623343.db2.gz WSJPDKUUBYTTJE-ZXFLCMHBSA-N -1 0 188.223 0.637 10 0 ACAERM CO[C@]1(C(=O)[O-])CO[C@H](C)C1 401908791 346623722 /nfs/dbraw/zinc/62/37/22/346623722.db2.gz JFGZWVITEKQEAL-VDTYLAMSSA-N -1 0 160.169 0.265 10 0 ACAERM CO[C@@]1(C(=O)[O-])CO[C@H](C)C1 401908786 346623737 /nfs/dbraw/zinc/62/37/37/346623737.db2.gz JFGZWVITEKQEAL-IYSWYEEDSA-N -1 0 160.169 0.265 10 0 ACAERM CO[C@@]1(C(=O)[O-])CC[C@@H](C)OC1 401906345 346623775 /nfs/dbraw/zinc/62/37/75/346623775.db2.gz HSFCYGJWFDAOBM-SVRRBLITSA-N -1 0 174.196 0.655 10 0 ACAERM C[C@@H]1C[C@@H]([C@](C)(O)C(=O)[O-])CO1 401906386 346623788 /nfs/dbraw/zinc/62/37/88/346623788.db2.gz HTTNMUBNMHSLBS-JKMUOGBPSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1C[C@@H]([C@@](C)(O)C(=O)[O-])CO1 401906381 346623821 /nfs/dbraw/zinc/62/38/21/346623821.db2.gz HTTNMUBNMHSLBS-ATRFCDNQSA-N -1 0 174.196 0.247 10 0 ACAERM CO[C@]1(C(=O)[O-])CC[C@@H](C)OC1 401906342 346623833 /nfs/dbraw/zinc/62/38/33/346623833.db2.gz HSFCYGJWFDAOBM-HTRCEHHLSA-N -1 0 174.196 0.655 10 0 ACAERM CO[C@]1(C(=O)[O-])CC[C@H](C)OC1 401906344 346623842 /nfs/dbraw/zinc/62/38/42/346623842.db2.gz HSFCYGJWFDAOBM-POYBYMJQSA-N -1 0 174.196 0.655 10 0 ACAERM C[C@@H]1C[C@H]([C@@](C)(O)C(=O)[O-])CO1 401906384 346623874 /nfs/dbraw/zinc/62/38/74/346623874.db2.gz HTTNMUBNMHSLBS-GKROBHDKSA-N -1 0 174.196 0.247 10 0 ACAERM CO[C@@]1(C(=O)[O-])CO[C@@H](C)C1 401908775 346623884 /nfs/dbraw/zinc/62/38/84/346623884.db2.gz JFGZWVITEKQEAL-CAHLUQPWSA-N -1 0 160.169 0.265 10 0 ACAERM C[C@@H]1C[C@H]([C@](C)(O)C(=O)[O-])CO1 401906383 346623890 /nfs/dbraw/zinc/62/38/90/346623890.db2.gz HTTNMUBNMHSLBS-CHKWXVPMSA-N -1 0 174.196 0.247 10 0 ACAERM CO[C@@]1(C(=O)[O-])CC[C@H](C)OC1 401906347 346623948 /nfs/dbraw/zinc/62/39/48/346623948.db2.gz HSFCYGJWFDAOBM-XPUUQOCRSA-N -1 0 174.196 0.655 10 0 ACAERM CO[C@]1(C(=O)[O-])CO[C@@H](C)C1 401908779 346623985 /nfs/dbraw/zinc/62/39/85/346623985.db2.gz JFGZWVITEKQEAL-FSPLSTOPSA-N -1 0 160.169 0.265 10 0 ACAERM C[C@@H]1CC[C@@H]([C@@H](O)C(=O)[O-])CO1 401925685 346624435 /nfs/dbraw/zinc/62/44/35/346624435.db2.gz RDMFGOFNAOXRBA-FSDSQADBSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1CC[C@H]([C@@](C)(O)C(=O)[O-])CO1 401932004 346624444 /nfs/dbraw/zinc/62/44/44/346624444.db2.gz WYJGGHCSYCBLMF-BKPPORCPSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1C[C@]2(CO1)C[C@H]2C(=O)[O-] 401925227 346624458 /nfs/dbraw/zinc/62/44/58/346624458.db2.gz QRMZTNBLSLZYDD-GKROBHDKSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@@H]1C[C@@]2(CO1)C[C@H]2C(=O)[O-] 401925225 346624486 /nfs/dbraw/zinc/62/44/86/346624486.db2.gz QRMZTNBLSLZYDD-CHKWXVPMSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@@H]1CC[C@H]([C@](C)(O)C(=O)[O-])CO1 401932005 346624488 /nfs/dbraw/zinc/62/44/88/346624488.db2.gz WYJGGHCSYCBLMF-FJXKBIBVSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1CC[C@@H]([C@@](C)(O)C(=O)[O-])CO1 401932006 346624532 /nfs/dbraw/zinc/62/45/32/346624532.db2.gz WYJGGHCSYCBLMF-ZXFLCMHBSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1CC[C@H]([C@H](O)C(=O)[O-])CO1 401925687 346624560 /nfs/dbraw/zinc/62/45/60/346624560.db2.gz RDMFGOFNAOXRBA-VQVTYTSYSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1C[C@@]2(CO1)C[C@@H]2C(=O)[O-] 401925229 346624592 /nfs/dbraw/zinc/62/45/92/346624592.db2.gz QRMZTNBLSLZYDD-JKMUOGBPSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@@H]1C[C@]2(CC[C@H](C(=O)[O-])O2)CO1 401911909 346624609 /nfs/dbraw/zinc/62/46/09/346624609.db2.gz LUUDEXSTOYINDY-ZXFLCMHBSA-N -1 0 186.207 0.798 10 0 ACAERM C[C@@H]1C[C@](O)([C@@H](C)C(=O)[O-])CO1 401972086 346625646 /nfs/dbraw/zinc/62/56/46/346625646.db2.gz NVPARGGDOKMENL-GKROBHDKSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@H]1C[C@@](O)(CC(=O)[O-])CO1 401977447 346625686 /nfs/dbraw/zinc/62/56/86/346625686.db2.gz WSQDIKXUCDJDPG-CAHLUQPWSA-N -1 0 160.169 0.001 10 0 ACAERM C[C@H]1C[C@](O)(C(C)(C)C(=O)[O-])CO1 401968841 346625695 /nfs/dbraw/zinc/62/56/95/346625695.db2.gz IYBZMJBDUJVSJM-IMTBSYHQSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1C[C@@](O)([C@@H](C)C(=O)[O-])CO1 401972085 346625698 /nfs/dbraw/zinc/62/56/98/346625698.db2.gz NVPARGGDOKMENL-CHKWXVPMSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1C[C@@](O)(C(C)(C)C(=O)[O-])CO1 401968843 346625707 /nfs/dbraw/zinc/62/57/07/346625707.db2.gz IYBZMJBDUJVSJM-MUWHJKNJSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1C[C@](O)(CC(=O)[O-])CO1 401977450 346625748 /nfs/dbraw/zinc/62/57/48/346625748.db2.gz WSQDIKXUCDJDPG-VDTYLAMSSA-N -1 0 160.169 0.001 10 0 ACAERM C[C@H]1C[C@@](O)(C(C)(C)C(=O)[O-])CO1 401968845 346625764 /nfs/dbraw/zinc/62/57/64/346625764.db2.gz IYBZMJBDUJVSJM-RCOVLWMOSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@@H]1C[C@](O)(C(F)(F)C(=O)[O-])CO1 401964595 346625782 /nfs/dbraw/zinc/62/57/82/346625782.db2.gz CMAHDZZFJIYELT-INEUFUBQSA-N -1 0 196.149 0.246 10 0 ACAERM C[C@@H]1C[C@@](O)(CC(=O)[O-])CO1 401977449 346625793 /nfs/dbraw/zinc/62/57/93/346625793.db2.gz WSQDIKXUCDJDPG-IYSWYEEDSA-N -1 0 160.169 0.001 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)CO[C@H](C)C1 401972084 346625842 /nfs/dbraw/zinc/62/58/42/346625842.db2.gz NVPARGGDOKMENL-ATRFCDNQSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@H]1C[C@](O)(CC(=O)[O-])CO1 401977448 346625853 /nfs/dbraw/zinc/62/58/53/346625853.db2.gz WSQDIKXUCDJDPG-FSPLSTOPSA-N -1 0 160.169 0.001 10 0 ACAERM C[C@@H]1C[C@](O)(C(C)(C)C(=O)[O-])CO1 401968839 346625888 /nfs/dbraw/zinc/62/58/88/346625888.db2.gz IYBZMJBDUJVSJM-HZGVNTEJSA-N -1 0 188.223 0.637 10 0 ACAERM C[C@H]1C[C@](O)(C(F)(F)C(=O)[O-])CO1 401964597 346625904 /nfs/dbraw/zinc/62/59/04/346625904.db2.gz CMAHDZZFJIYELT-UJURSFKZSA-N -1 0 196.149 0.246 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(O)CO[C@H](C)C1 401972087 346625977 /nfs/dbraw/zinc/62/59/77/346625977.db2.gz NVPARGGDOKMENL-JKMUOGBPSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1C[C@@](O)(C(F)(F)C(=O)[O-])CO1 401964598 346625981 /nfs/dbraw/zinc/62/59/81/346625981.db2.gz CMAHDZZFJIYELT-XINAWCOVSA-N -1 0 196.149 0.246 10 0 ACAERM Cc1noc(=N[C@@H]2CO[C@@H](C)C2)[n-]1 402050560 346626235 /nfs/dbraw/zinc/62/62/35/346626235.db2.gz PDMSJIPCSOUUSD-FSPLSTOPSA-N -1 0 183.211 0.389 10 0 ACAERM C[C@@H]1C[C@@H](N=c2nc[n-]s2)CO1 402027582 346626215 /nfs/dbraw/zinc/62/62/15/346626215.db2.gz HGBUTBRELGYARL-PHDIDXHHSA-N -1 0 185.252 0.549 10 0 ACAERM C[C@@H]1CC[C@@H](N=c2nc[n-]s2)CO1 402047635 346626276 /nfs/dbraw/zinc/62/62/76/346626276.db2.gz NYEBUNOEOQDQRE-RNFRBKRXSA-N -1 0 199.279 0.939 10 0 ACAERM Cc1noc(=N[C@H]2CO[C@@H](C)C2)[n-]1 402050251 346626301 /nfs/dbraw/zinc/62/63/01/346626301.db2.gz PDMSJIPCSOUUSD-CAHLUQPWSA-N -1 0 183.211 0.389 10 0 ACAERM C[C@@H]1C[C@H](N=c2nc[n-]s2)CO1 402027583 346626317 /nfs/dbraw/zinc/62/63/17/346626317.db2.gz HGBUTBRELGYARL-RITPCOANSA-N -1 0 185.252 0.549 10 0 ACAERM C[C@@H]1CC[C@H](N=c2nc[n-]s2)CO1 402047636 346626373 /nfs/dbraw/zinc/62/63/73/346626373.db2.gz NYEBUNOEOQDQRE-RQJHMYQMSA-N -1 0 199.279 0.939 10 0 ACAERM Cc1noc(=N[C@@H]2CO[C@H](C)C2)[n-]1 402050562 346626385 /nfs/dbraw/zinc/62/63/85/346626385.db2.gz PDMSJIPCSOUUSD-VDTYLAMSSA-N -1 0 183.211 0.389 10 0 ACAERM C[C@H]1C[C@@H](N=c2nc[n-]s2)CO1 402027581 346626487 /nfs/dbraw/zinc/62/64/87/346626487.db2.gz HGBUTBRELGYARL-NTSWFWBYSA-N -1 0 185.252 0.549 10 0 ACAERM C[C@H]1CC[C@H](N=c2nc[n-]s2)CO1 402047633 346626503 /nfs/dbraw/zinc/62/65/03/346626503.db2.gz NYEBUNOEOQDQRE-BQBZGAKWSA-N -1 0 199.279 0.939 10 0 ACAERM Cc1noc(=N[C@H]2CO[C@H](C)C2)[n-]1 402050561 346626545 /nfs/dbraw/zinc/62/65/45/346626545.db2.gz PDMSJIPCSOUUSD-IYSWYEEDSA-N -1 0 183.211 0.389 10 0 ACAERM C[C@H]1CC[C@@H](N=c2nc[n-]s2)CO1 402047634 346626564 /nfs/dbraw/zinc/62/65/64/346626564.db2.gz NYEBUNOEOQDQRE-NKWVEPMBSA-N -1 0 199.279 0.939 10 0 ACAERM C[C@@H]1CC[C@H](N/C=C/C(=O)[O-])CO1 402087039 346626881 /nfs/dbraw/zinc/62/68/81/346626881.db2.gz PZHHOWAEDFKDRQ-VWFQECGMSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1CC[C@@H](N/C=C/C(=O)[O-])CO1 402087038 346626892 /nfs/dbraw/zinc/62/68/92/346626892.db2.gz PZHHOWAEDFKDRQ-IVZJMYDKSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@@H]1C[C@H](N/C=C/C(=O)[O-])CO1 402143696 346627505 /nfs/dbraw/zinc/62/75/05/346627505.db2.gz MTIVREUBTIPFBI-DIZYNNQWSA-N -1 0 171.196 0.352 10 0 ACAERM C[C@@H]1C[C@@H](N/C=C/C(=O)[O-])CO1 402143702 346627629 /nfs/dbraw/zinc/62/76/29/346627629.db2.gz MTIVREUBTIPFBI-WUCZRCLBSA-N -1 0 171.196 0.352 10 0 ACAERM C[C@H](C(=O)[O-])C1=NC(=O)CS1 402723496 346631453 /nfs/dbraw/zinc/63/14/53/346631453.db2.gz XZDAXOHNNZMEDL-VKHMYHEASA-N -1 0 173.193 0.379 10 0 ACAERM Cc1c(C(=O)[O-])sc2nc(O)cn12 402719736 346631501 /nfs/dbraw/zinc/63/15/01/346631501.db2.gz WOYMPZGYXHYLSY-UHFFFAOYSA-N -1 0 198.203 0.248 10 0 ACAERM C[C@@H](C(=O)[O-])C1=NC(=O)CS1 402723493 346631528 /nfs/dbraw/zinc/63/15/28/346631528.db2.gz XZDAXOHNNZMEDL-GSVOUGTGSA-N -1 0 173.193 0.379 10 0 ACAERM O=C([O-])CC1=CSC2=NC(=O)CN12 402704586 346631577 /nfs/dbraw/zinc/63/15/77/346631577.db2.gz PWYONSLOEJSVFV-UHFFFAOYSA-N -1 0 198.203 0.248 10 0 ACAERM O=C([O-])Cc1csc2nc(O)cn12 402954695 346633215 /nfs/dbraw/zinc/63/32/15/346633215.db2.gz UDBJQQZYCPGZGF-UHFFFAOYSA-N -1 0 198.203 0.729 10 0 ACAERM O=C1CN2C=CN=C(C(=O)[O-])C2=N1 402924782 346633301 /nfs/dbraw/zinc/63/33/01/346633301.db2.gz JKIOKGQMUTWOCN-UHFFFAOYSA-N -1 0 179.135 0.133 10 0 ACAERM O=C([O-])c1cn2cc(O)nc2s1 402963708 346633322 /nfs/dbraw/zinc/63/33/22/346633322.db2.gz XOKYSVOPJLAULM-UHFFFAOYSA-N -1 0 184.176 0.800 10 0 ACAERM Cn1c(C(=O)[O-])cn2cc(O)nc12 402968078 346633381 /nfs/dbraw/zinc/63/33/81/346633381.db2.gz ZBLMNHHTLCSQGE-UHFFFAOYSA-N -1 0 181.151 0.077 10 0 ACAERM CNC(=O)N1CC=C(C(=O)[O-])CC1 403496314 346636333 /nfs/dbraw/zinc/63/63/33/346636333.db2.gz DNXXBSZPZHSODH-UHFFFAOYSA-N -1 0 184.195 0.043 10 0 ACAERM O=C([O-])C1(O)C[C@@H]2CC[C@H](C1)S2 403628839 346637851 /nfs/dbraw/zinc/63/78/51/346637851.db2.gz UUXHFFPNNOVEIB-OFWQXNEASA-N -1 0 188.248 0.860 10 0 ACAERM Cc1noc(=NCc2ccns2)[n-]1 404265504 346640682 /nfs/dbraw/zinc/64/06/82/346640682.db2.gz HBKNOBRGGPXXOK-UHFFFAOYSA-N -1 0 196.235 0.869 10 0 ACAERM O=C([O-])CN1CCC=C(Cl)C1 404402741 346641698 /nfs/dbraw/zinc/64/16/98/346641698.db2.gz PRKSQTNGOMTXGZ-UHFFFAOYSA-N -1 0 175.615 0.899 10 0 ACAERM O=C([O-])C(=O)Cc1ccns1 404430924 346642315 /nfs/dbraw/zinc/64/23/15/346642315.db2.gz AYLWPDTZDQSRIF-UHFFFAOYSA-N -1 0 171.177 0.339 10 0 ACAERM O=c1nc(-c2ccns2)[n-]o1 404445970 346643227 /nfs/dbraw/zinc/64/32/27/346643227.db2.gz CYTFSILHHUFRIP-UHFFFAOYSA-N -1 0 169.165 0.486 10 0 ACAERM O=C([O-])C[C@@H](O)c1ccns1 404458764 346643758 /nfs/dbraw/zinc/64/37/58/346643758.db2.gz YEUKCLBOMQRDPR-SCSAIBSYSA-N -1 0 173.193 0.651 10 0 ACAERM O=C([O-])C[C@H](O)c1ccns1 404458761 346643921 /nfs/dbraw/zinc/64/39/21/346643921.db2.gz YEUKCLBOMQRDPR-BYPYZUCNSA-N -1 0 173.193 0.651 10 0 ACAERM Cc1cc([C@H]2OC(=O)[N-]C2=O)sn1 404462678 346644284 /nfs/dbraw/zinc/64/42/84/346644284.db2.gz PUTOURHHPRODHM-RXMQYKEDSA-N -1 0 198.203 0.759 10 0 ACAERM Cc1cc([C@@H]2OC(=O)[N-]C2=O)sn1 404462680 346644333 /nfs/dbraw/zinc/64/43/33/346644333.db2.gz PUTOURHHPRODHM-YFKPBYRVSA-N -1 0 198.203 0.759 10 0 ACAERM Cc1cc(-c2nc(=O)o[n-]2)sn1 404477741 346644948 /nfs/dbraw/zinc/64/49/48/346644948.db2.gz YTEKWNORRNFHPV-UHFFFAOYSA-N -1 0 183.192 0.795 10 0 ACAERM S=c1[n-]nnn1Cc1ccns1 404495901 346645942 /nfs/dbraw/zinc/64/59/42/346645942.db2.gz GGNOGRWOQVIZOB-UHFFFAOYSA-N -1 0 199.264 0.467 10 0 ACAERM C[S@](=N)(=O)N1CCC[C@H]1C(=O)[O-] 404527301 346646392 /nfs/dbraw/zinc/64/63/92/346646392.db2.gz UPEIAIQRBFEZEN-IXIIUGLYSA-N -1 0 192.240 0.127 10 0 ACAERM C[S@](=N)(=O)N1CCC[C@@H]1C(=O)[O-] 404527299 346646411 /nfs/dbraw/zinc/64/64/11/346646411.db2.gz UPEIAIQRBFEZEN-DAZVOFDJSA-N -1 0 192.240 0.127 10 0 ACAERM C[S@@](=N)(=O)N1CCC[C@@H]1C(=O)[O-] 404527303 346646420 /nfs/dbraw/zinc/64/64/20/346646420.db2.gz UPEIAIQRBFEZEN-KQDJYFMNSA-N -1 0 192.240 0.127 10 0 ACAERM C[S@@](N)(=O)=Nc1ncccc1[O-] 404527532 346646494 /nfs/dbraw/zinc/64/64/94/346646494.db2.gz UYOONGNHRNGROH-LBPRGKRZSA-N -1 0 187.224 0.390 10 0 ACAERM C[S@@](=N)(=O)N1CCC[C@H]1C(=O)[O-] 404527304 346646505 /nfs/dbraw/zinc/64/65/05/346646505.db2.gz UPEIAIQRBFEZEN-UJOLQPBBSA-N -1 0 192.240 0.127 10 0 ACAERM C[S@](N)(=O)=Nc1ncccc1[O-] 404527530 346646563 /nfs/dbraw/zinc/64/65/63/346646563.db2.gz UYOONGNHRNGROH-GFCCVEGCSA-N -1 0 187.224 0.390 10 0 ACAERM O=C([O-])c1nc(C2CSC2)no1 404612448 346647701 /nfs/dbraw/zinc/64/77/01/346647701.db2.gz HQPFFENFAOLOBC-UHFFFAOYSA-N -1 0 186.192 0.598 10 0 ACAERM O=C([O-])c1c[nH]c(C2CSC2)n1 404632107 346648259 /nfs/dbraw/zinc/64/82/59/346648259.db2.gz WSYFEWLOSVYFLS-UHFFFAOYSA-N -1 0 184.220 0.938 10 0 ACAERM C#Cc1csnc1C(=O)[O-] 404813808 346651926 /nfs/dbraw/zinc/65/19/26/346651926.db2.gz JHLPASXMPHAPLW-UHFFFAOYSA-N -1 0 153.162 0.823 10 0 ACAERM O=C([O-])C1CC(O)(c2cnsc2)C1 404933807 346654996 /nfs/dbraw/zinc/65/49/96/346654996.db2.gz MAGJZRHEBHUKDY-UHFFFAOYSA-N -1 0 199.231 0.825 10 0 ACAERM N=c1[n-]c(C2CSC2)no1 405063862 346656475 /nfs/dbraw/zinc/65/64/75/346656475.db2.gz BZFYXCYVTZAHNU-UHFFFAOYSA-N -1 0 157.198 0.313 10 0 ACAERM O=c1[n-]c(C2CSC2)n[nH]1 405088587 346657109 /nfs/dbraw/zinc/65/71/09/346657109.db2.gz FGEKQJHKJMLLDC-UHFFFAOYSA-N -1 0 157.198 0.341 10 0 ACAERM O=c1[n-]c([C@@H]2CCSC2)n[nH]1 405101925 346657625 /nfs/dbraw/zinc/65/76/25/346657625.db2.gz NEOKQFVZDXKYPX-SCSAIBSYSA-N -1 0 171.225 0.731 10 0 ACAERM O=c1nc(C2CSC2)[n-]o1 405094283 346657690 /nfs/dbraw/zinc/65/76/90/346657690.db2.gz RTPCQPMKHUTMIB-UHFFFAOYSA-N -1 0 158.182 0.193 10 0 ACAERM O=c1[n-]c([C@H]2CCSC2)n[nH]1 405101924 346657761 /nfs/dbraw/zinc/65/77/61/346657761.db2.gz NEOKQFVZDXKYPX-BYPYZUCNSA-N -1 0 171.225 0.731 10 0 ACAERM CCN=c1[n-]c(C2CSC2)no1 405202509 346659372 /nfs/dbraw/zinc/65/93/72/346659372.db2.gz ULEKJLYITGWDHK-UHFFFAOYSA-N -1 0 185.252 0.754 10 0 ACAERM CN=c1[n-]c([C@H]2CCSC2)no1 405189554 346659417 /nfs/dbraw/zinc/65/94/17/346659417.db2.gz LRRWIMWKTJWVRC-YFKPBYRVSA-N -1 0 185.252 0.754 10 0 ACAERM C1CC1N=c1[n-]c(C2CSC2)no1 405186035 346659428 /nfs/dbraw/zinc/65/94/28/346659428.db2.gz IRRXMKFOCWKEBY-UHFFFAOYSA-N -1 0 197.263 0.896 10 0 ACAERM CN=c1[n-]c(C2CSC2)no1 405201579 346659430 /nfs/dbraw/zinc/65/94/30/346659430.db2.gz SXDYSPNMUDLVBN-UHFFFAOYSA-N -1 0 171.225 0.364 10 0 ACAERM CN=c1[n-]c([C@@H]2CCSC2)no1 405189552 346659463 /nfs/dbraw/zinc/65/94/63/346659463.db2.gz LRRWIMWKTJWVRC-RXMQYKEDSA-N -1 0 185.252 0.754 10 0 ACAERM O=C([O-])c1ncn([C@@H]2CCSC2)n1 405234093 346660208 /nfs/dbraw/zinc/66/02/08/346660208.db2.gz COEUVHFKUOJFKY-RXMQYKEDSA-N -1 0 199.235 0.654 10 0 ACAERM O=C([O-])c1ncn([C@H]2CCSC2)n1 405234095 346660598 /nfs/dbraw/zinc/66/05/98/346660598.db2.gz COEUVHFKUOJFKY-YFKPBYRVSA-N -1 0 199.235 0.654 10 0 ACAERM O=CN1CCC2(CC1)C[C@H]2C(=O)[O-] 405428030 346666188 /nfs/dbraw/zinc/66/61/88/346666188.db2.gz WZDNJLXGMDRKHT-ZETCQYMHSA-N -1 0 183.207 0.330 10 0 ACAERM O=CN1CCC2(CC1)C[C@@H]2C(=O)[O-] 405428029 346666321 /nfs/dbraw/zinc/66/63/21/346666321.db2.gz WZDNJLXGMDRKHT-SSDOTTSWSA-N -1 0 183.207 0.330 10 0 ACAERM C[C@@H]1OC[C@H](N/C=C/C(=O)[O-])[C@H]1C 405543602 346667735 /nfs/dbraw/zinc/66/77/35/346667735.db2.gz JNYPAVHPDRZXEX-GERCBLDOSA-N -1 0 185.223 0.598 10 0 ACAERM C[C@@H]1OC[C@H](N/C=C/C(=O)[O-])[C@@H]1C 405543601 346667999 /nfs/dbraw/zinc/66/79/99/346667999.db2.gz JNYPAVHPDRZXEX-CWDMSPMMSA-N -1 0 185.223 0.598 10 0 ACAERM C[C@@H]1OC[C@@H](N=c2nc[n-]s2)[C@@H]1C 405566539 346668449 /nfs/dbraw/zinc/66/84/49/346668449.db2.gz BRGODVNWFARHKW-DSYKOEDSSA-N -1 0 199.279 0.795 10 0 ACAERM C[C@@H]1OC[C@H](N=c2nc[n-]s2)[C@H]1C 405566536 346668584 /nfs/dbraw/zinc/66/85/84/346668584.db2.gz BRGODVNWFARHKW-ACZMJKKPSA-N -1 0 199.279 0.795 10 0 ACAERM C[C@@H]1OC[C@H](N=c2nc[n-]s2)[C@@H]1C 405566544 346668596 /nfs/dbraw/zinc/66/85/96/346668596.db2.gz BRGODVNWFARHKW-VQVTYTSYSA-N -1 0 199.279 0.795 10 0 ACAERM C[C@@H]1OC[C@@H](N=c2nc[n-]s2)[C@H]1C 405566542 346668694 /nfs/dbraw/zinc/66/86/94/346668694.db2.gz BRGODVNWFARHKW-LYFYHCNISA-N -1 0 199.279 0.795 10 0 ACAERM C[C@@H]1OC[C@H]([C@](C)(O)C(=O)[O-])[C@H]1C 405599761 346669053 /nfs/dbraw/zinc/66/90/53/346669053.db2.gz MWUOIWUYWKSJLN-AZRUVXNYSA-N -1 0 188.223 0.493 10 0 ACAERM C[C@@H]1OC[C@H]([C@@](C)(O)C(=O)[O-])[C@H]1C 405599763 346669125 /nfs/dbraw/zinc/66/91/25/346669125.db2.gz MWUOIWUYWKSJLN-BMLSCUAFSA-N -1 0 188.223 0.493 10 0 ACAERM C[C@@H]1OC[C@H]([C@](C)(O)C(=O)[O-])[C@@H]1C 405599771 346669137 /nfs/dbraw/zinc/66/91/37/346669137.db2.gz MWUOIWUYWKSJLN-XKBZYTNZSA-N -1 0 188.223 0.493 10 0 ACAERM C[C@@H]1OC[C@H]([C@@](C)(O)C(=O)[O-])[C@@H]1C 405599767 346669220 /nfs/dbraw/zinc/66/92/20/346669220.db2.gz MWUOIWUYWKSJLN-UTSKPXGSSA-N -1 0 188.223 0.493 10 0 ACAERM C[C@@H]1OC[C@](O)([C@H](C)C(=O)[O-])[C@H]1C 405608778 346669476 /nfs/dbraw/zinc/66/94/76/346669476.db2.gz MNONJJGREYTQFP-VOQBNFLRSA-N -1 0 188.223 0.493 10 0 ACAERM C[C@@H]1OC[C@](O)([C@@H](C)C(=O)[O-])[C@@H]1C 405608775 346669514 /nfs/dbraw/zinc/66/95/14/346669514.db2.gz MNONJJGREYTQFP-UTSKPXGSSA-N -1 0 188.223 0.493 10 0 ACAERM C[C@@H]1OC[C@H]([C@H](O)C(=O)[O-])[C@@H]1C 405621108 346669590 /nfs/dbraw/zinc/66/95/90/346669590.db2.gz SPDDIUBSIVYYQU-BWBBJGPYSA-N -1 0 174.196 0.103 10 0 ACAERM C[C@@H]1OC[C@H]([C@@H](O)C(=O)[O-])[C@H]1C 405621111 346669611 /nfs/dbraw/zinc/66/96/11/346669611.db2.gz SPDDIUBSIVYYQU-ZTYPAOSTSA-N -1 0 174.196 0.103 10 0 ACAERM CO[C@]1(C(=O)[O-])CO[C@H](C)[C@H]1C 405619410 346669617 /nfs/dbraw/zinc/66/96/17/346669617.db2.gz RZSGMTBOHZQWEY-ATRFCDNQSA-N -1 0 174.196 0.511 10 0 ACAERM C[C@@H]1OC[C@](O)([C@H](C)C(=O)[O-])[C@@H]1C 405608774 346669626 /nfs/dbraw/zinc/66/96/26/346669626.db2.gz MNONJJGREYTQFP-JAGXHNFQSA-N -1 0 188.223 0.493 10 0 ACAERM C[C@@H]1OC[C@H]([C@H](O)C(=O)[O-])[C@H]1C 405621105 346669647 /nfs/dbraw/zinc/66/96/47/346669647.db2.gz SPDDIUBSIVYYQU-AXMZGBSTSA-N -1 0 174.196 0.103 10 0 ACAERM CO[C@]1(C(=O)[O-])CO[C@H](C)[C@@H]1C 405619413 346669664 /nfs/dbraw/zinc/66/96/64/346669664.db2.gz RZSGMTBOHZQWEY-SHYZEUOFSA-N -1 0 174.196 0.511 10 0 ACAERM CO[C@]1(C(=O)[O-])CO[C@@H](C)[C@@H]1C 405619414 346669686 /nfs/dbraw/zinc/66/96/86/346669686.db2.gz RZSGMTBOHZQWEY-VMHSAVOQSA-N -1 0 174.196 0.511 10 0 ACAERM C[C@@H]1OC[C@](O)([C@@H](C)C(=O)[O-])[C@H]1C 405608770 346669688 /nfs/dbraw/zinc/66/96/88/346669688.db2.gz MNONJJGREYTQFP-BMLSCUAFSA-N -1 0 188.223 0.493 10 0 ACAERM C[C@@H]1OC[C@H]([C@@H](O)C(=O)[O-])[C@@H]1C 405621109 346669697 /nfs/dbraw/zinc/66/96/97/346669697.db2.gz SPDDIUBSIVYYQU-JRTVQGFMSA-N -1 0 174.196 0.103 10 0 ACAERM CO[C@]1(C(=O)[O-])CO[C@@H](C)[C@H]1C 405619412 346669701 /nfs/dbraw/zinc/66/97/01/346669701.db2.gz RZSGMTBOHZQWEY-GKROBHDKSA-N -1 0 174.196 0.511 10 0 ACAERM C[C@@H]1OC[C@](O)(CC(=O)[O-])[C@H]1C 405642731 346669968 /nfs/dbraw/zinc/66/99/68/346669968.db2.gz WNDKZQLMGYUIIE-VMHSAVOQSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1OC[C@](O)([C@H](F)C(=O)[O-])[C@@H]1C 405645699 346670053 /nfs/dbraw/zinc/67/00/53/346670053.db2.gz XHMDZIDTYUHWPC-BYPJNBLXSA-N -1 0 192.186 0.195 10 0 ACAERM C[C@@H]1OC[C@@](O)(CC(=O)[O-])[C@@H]1C 405642728 346670056 /nfs/dbraw/zinc/67/00/56/346670056.db2.gz WNDKZQLMGYUIIE-CHKWXVPMSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1OC[C@@](O)(CC(=O)[O-])[C@H]1C 405642730 346670113 /nfs/dbraw/zinc/67/01/13/346670113.db2.gz WNDKZQLMGYUIIE-HAFWLYHUSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1OC[C@](O)([C@@H](F)C(=O)[O-])[C@H]1C 405645702 346670124 /nfs/dbraw/zinc/67/01/24/346670124.db2.gz XHMDZIDTYUHWPC-VUBPFVNUSA-N -1 0 192.186 0.195 10 0 ACAERM C[C@@H]1OC[C@](O)([C@H](F)C(=O)[O-])[C@H]1C 405645701 346670126 /nfs/dbraw/zinc/67/01/26/346670126.db2.gz XHMDZIDTYUHWPC-LZCNBPATSA-N -1 0 192.186 0.195 10 0 ACAERM C[C@@H]1OC[C@](O)([C@@H](F)C(=O)[O-])[C@@H]1C 405645700 346670131 /nfs/dbraw/zinc/67/01/31/346670131.db2.gz XHMDZIDTYUHWPC-FZGKIIIMSA-N -1 0 192.186 0.195 10 0 ACAERM C[C@@H]1OC[C@](O)(CC(=O)[O-])[C@@H]1C 405642729 346670201 /nfs/dbraw/zinc/67/02/01/346670201.db2.gz WNDKZQLMGYUIIE-GKROBHDKSA-N -1 0 174.196 0.247 10 0 ACAERM C[C@@H]1OC[C@@]2(OC(=O)[N-]C2=O)[C@H]1C 405681913 346670479 /nfs/dbraw/zinc/67/04/79/346670479.db2.gz UGBCWFCPWLQDHY-ZVQZEWSASA-N -1 0 185.179 0.046 10 0 ACAERM C[C@@H]1OC[C@]2(OC(=O)[N-]C2=O)[C@@H]1C 405681910 346670544 /nfs/dbraw/zinc/67/05/44/346670544.db2.gz UGBCWFCPWLQDHY-FOHZUACHSA-N -1 0 185.179 0.046 10 0 ACAERM C[C@@H]1OC[C@]2(OC(=O)[N-]C2=O)[C@H]1C 405681912 346670600 /nfs/dbraw/zinc/67/06/00/346670600.db2.gz UGBCWFCPWLQDHY-YQJDLUKNSA-N -1 0 185.179 0.046 10 0 ACAERM C[C@@H]1OC[C@@]2(OC(=O)[N-]C2=O)[C@@H]1C 405681911 346670702 /nfs/dbraw/zinc/67/07/02/346670702.db2.gz UGBCWFCPWLQDHY-GLDDHUGJSA-N -1 0 185.179 0.046 10 0 ACAERM C[C@@H]1OC[C@@H](C(=O)[O-])[C@H]1C 405707236 346670985 /nfs/dbraw/zinc/67/09/85/346670985.db2.gz NZKVLWZQDZLCTC-HCWXCVPCSA-N -1 0 144.170 0.742 10 0 ACAERM C[C@@H]1OC[C@H](C(=O)[O-])[C@H]1C 405707243 346671042 /nfs/dbraw/zinc/67/10/42/346671042.db2.gz NZKVLWZQDZLCTC-ZLUOBGJFSA-N -1 0 144.170 0.742 10 0 ACAERM C[C@@H]1OC[C@@H](C(=O)[O-])[C@@H]1C 405707239 346671045 /nfs/dbraw/zinc/67/10/45/346671045.db2.gz NZKVLWZQDZLCTC-NGJCXOISSA-N -1 0 144.170 0.742 10 0 ACAERM C[C@@H]1OC[C@H](C(=O)[O-])[C@@H]1C 405707241 346671135 /nfs/dbraw/zinc/67/11/35/346671135.db2.gz NZKVLWZQDZLCTC-SRQIZXRXSA-N -1 0 144.170 0.742 10 0 ACAERM O=C([O-])C(=O)NCC=C(Cl)Cl 407067870 346677885 /nfs/dbraw/zinc/67/78/85/346677885.db2.gz CZTSKMVPMNQPJU-UHFFFAOYSA-N -1 0 198.005 0.506 10 0 ACAERM O=C([O-])CCC(=O)N1CC(F)(F)C1 409422376 346678708 /nfs/dbraw/zinc/67/87/08/346678708.db2.gz DDCIBQMNUNQWFY-UHFFFAOYSA-N -1 0 193.149 0.329 10 0 ACAERM CN1C(=O)CC[C@]2(C(=O)[O-])CCC=C12 409422401 346678826 /nfs/dbraw/zinc/67/88/26/346678826.db2.gz FHOPWKBNEKMQOA-SNVBAGLBSA-N -1 0 195.218 0.987 10 0 ACAERM CN1C(=O)CC[C@@]2(C(=O)[O-])CCC=C12 409422399 346678950 /nfs/dbraw/zinc/67/89/50/346678950.db2.gz FHOPWKBNEKMQOA-JTQLQIEISA-N -1 0 195.218 0.987 10 0 ACAERM O=C([O-])/C=C/C(=O)N1CC[C@@H](F)C1 409422635 346679375 /nfs/dbraw/zinc/67/93/75/346679375.db2.gz GXYFLYJCAIKSBR-UGQQDIOTSA-N -1 0 187.170 0.198 10 0 ACAERM O=C1CC[C@@]2(C(=O)[O-])CCC=C2N1 409422717 346679398 /nfs/dbraw/zinc/67/93/98/346679398.db2.gz JYVFPDAIIWUNQE-VIFPVBQESA-N -1 0 181.191 0.645 10 0 ACAERM O=C([O-])/C=C/C(=O)N1CC[C@H](F)C1 409422632 346679472 /nfs/dbraw/zinc/67/94/72/346679472.db2.gz GXYFLYJCAIKSBR-IPWVHJGXSA-N -1 0 187.170 0.198 10 0 ACAERM CC(=O)Cn1cc(C(=O)[O-])ccc1=O 409422436 346679493 /nfs/dbraw/zinc/67/94/93/346679493.db2.gz FBDLPBMIZDDOHI-UHFFFAOYSA-N -1 0 195.174 0.136 10 0 ACAERM CC(=O)Cn1cc(C(=O)[O-])cn1 409422533 346679507 /nfs/dbraw/zinc/67/95/07/346679507.db2.gz FKCKNQBETZSLBU-UHFFFAOYSA-N -1 0 168.152 0.170 10 0 ACAERM O=C([O-])CCN1CC(F)(F)C1 409423045 346679821 /nfs/dbraw/zinc/67/98/21/346679821.db2.gz KXOXVGXKRYDBQG-UHFFFAOYSA-N -1 0 165.139 0.412 10 0 ACAERM O=C([O-])/C=C/C(=O)N1CC(F)(F)C1 409423530 346680514 /nfs/dbraw/zinc/68/05/14/346680514.db2.gz OWZOHHGJLGITNI-OWOJBTEDSA-N -1 0 191.133 0.105 10 0 ACAERM CC(=O)Cn1cccc(C(=O)[O-])c1=O 409424071 346681398 /nfs/dbraw/zinc/68/13/98/346681398.db2.gz SWAQBAKAICJNEO-UHFFFAOYSA-N -1 0 195.174 0.136 10 0 ACAERM O=C([O-])COc1cnn2c1OCCC2 409424538 346682424 /nfs/dbraw/zinc/68/24/24/346682424.db2.gz GTJDTYTWGMOBHI-UHFFFAOYSA-N -1 0 198.178 0.129 10 0 ACAERM O=C([O-])CCC(=O)N1CC(CF)C1 409426450 346684856 /nfs/dbraw/zinc/68/48/56/346684856.db2.gz ICUXAAKDMBYQON-UHFFFAOYSA-N -1 0 189.186 0.279 10 0 ACAERM O=C([O-])/C=C/C(=O)N1CC(CF)C1 409427533 346685408 /nfs/dbraw/zinc/68/54/08/346685408.db2.gz KSNGVOBUNLGSQN-OWOJBTEDSA-N -1 0 187.170 0.055 10 0 ACAERM O=C([O-])COc1cc(C2CC2)ncn1 409427281 346685454 /nfs/dbraw/zinc/68/54/54/346685454.db2.gz ITHYIRKQSPFPNK-UHFFFAOYSA-N -1 0 194.190 0.817 10 0 ACAERM CN(C)c1ccc(OCC(=O)[O-])nn1 409427295 346685727 /nfs/dbraw/zinc/68/57/27/346685727.db2.gz IWLVIIICCZQAKI-UHFFFAOYSA-N -1 0 197.194 0.006 10 0 ACAERM Cc1cc(-c2cc(=O)[nH]cn2)nn1C 409427423 346685961 /nfs/dbraw/zinc/68/59/61/346685961.db2.gz ACFIMLMGHWLXST-UHFFFAOYSA-N -1 0 190.206 0.891 10 0 ACAERM CN(C)c1cc(OCC(=O)[O-])ncn1 409430461 346690157 /nfs/dbraw/zinc/69/01/57/346690157.db2.gz VTZYBJOIRKIWPU-UHFFFAOYSA-N -1 0 197.194 0.006 10 0 ACAERM O=C([O-])c1c[nH]nc1O[C@H]1CCOC1 409433830 346696355 /nfs/dbraw/zinc/69/63/55/346696355.db2.gz UKEBCWQEEKSECG-YFKPBYRVSA-N -1 0 198.178 0.276 10 0 ACAERM O=C([O-])c1c[nH]nc1O[C@@H]1CCOC1 409433829 346696494 /nfs/dbraw/zinc/69/64/94/346696494.db2.gz UKEBCWQEEKSECG-RXMQYKEDSA-N -1 0 198.178 0.276 10 0 ACAERM CCOCc1cc(C(=O)[O-])ncn1 409436523 346699987 /nfs/dbraw/zinc/69/99/87/346699987.db2.gz FCVRRRWHBRXSTG-UHFFFAOYSA-N -1 0 182.179 0.711 10 0 ACAERM Nc1cc(C2CCC2)nn1CC(=O)[O-] 409437268 346700738 /nfs/dbraw/zinc/70/07/38/346700738.db2.gz FKPWONAKEIYJMJ-UHFFFAOYSA-N -1 0 195.222 0.817 10 0 ACAERM O=c1cc(C2CCC2)[n-]n1CCO 409438573 346702410 /nfs/dbraw/zinc/70/24/10/346702410.db2.gz LWGMIJRDMRVRQN-UHFFFAOYSA-N -1 0 182.223 0.849 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CC(F)(F)C1 409439298 346703034 /nfs/dbraw/zinc/70/30/34/346703034.db2.gz QSXGKJKERBHFQX-YFKPBYRVSA-N -1 0 179.166 0.801 10 0 ACAERM CC[C@H](C(=O)[O-])N1CC(F)(F)C1 409439289 346703342 /nfs/dbraw/zinc/70/33/42/346703342.db2.gz QSXGKJKERBHFQX-RXMQYKEDSA-N -1 0 179.166 0.801 10 0 ACAERM C[C@@H](C(=O)[O-])N1CC(F)(F)C1 409439582 346703663 /nfs/dbraw/zinc/70/36/63/346703663.db2.gz SFURHOKKQSPDFA-BYPYZUCNSA-N -1 0 165.139 0.410 10 0 ACAERM COCc1cc(C(=O)[O-])nc(C)n1 409439388 346703771 /nfs/dbraw/zinc/70/37/71/346703771.db2.gz RNNJTYUQALCSDX-UHFFFAOYSA-N -1 0 182.179 0.630 10 0 ACAERM C[C@H](C(=O)[O-])N1CC(F)(F)C1 409439583 346704023 /nfs/dbraw/zinc/70/40/23/346704023.db2.gz SFURHOKKQSPDFA-SCSAIBSYSA-N -1 0 165.139 0.410 10 0 ACAERM O=C([O-])c1nc(CO)c2ccccn12 409440289 346704570 /nfs/dbraw/zinc/70/45/70/346704570.db2.gz KLEDSJDMUNBQJL-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM CCc1cc2n(CC(=O)[O-])ccn2n1 409440355 346704626 /nfs/dbraw/zinc/70/46/26/346704626.db2.gz SKRBTIXSYBDSNP-UHFFFAOYSA-N -1 0 193.206 0.783 10 0 ACAERM Cc1cc2n(n1)CCN(CC(=O)[O-])C2 409439969 346704738 /nfs/dbraw/zinc/70/47/38/346704738.db2.gz UQIXFVNVBXYQKT-UHFFFAOYSA-N -1 0 195.222 0.092 10 0 ACAERM Cc1cc2n(CC(=O)[O-])ccn2n1 409440472 346704956 /nfs/dbraw/zinc/70/49/56/346704956.db2.gz UADRZLQIBRGPNL-UHFFFAOYSA-N -1 0 179.179 0.529 10 0 ACAERM CN(C)c1ccc([C@H](N)C(=O)[O-])o1 409441820 346706771 /nfs/dbraw/zinc/70/67/71/346706771.db2.gz RHQSKXMROXFVNL-ZETCQYMHSA-N -1 0 184.195 0.430 10 0 ACAERM CN(C)c1ccc([C@@H](N)C(=O)[O-])o1 409441819 346706861 /nfs/dbraw/zinc/70/68/61/346706861.db2.gz RHQSKXMROXFVNL-SSDOTTSWSA-N -1 0 184.195 0.430 10 0 ACAERM O=Cc1nc(C(=O)[O-])n2ccccc12 409442485 346707653 /nfs/dbraw/zinc/70/76/53/346707653.db2.gz VUUNDFOKKOINNK-UHFFFAOYSA-N -1 0 190.158 0.845 10 0 ACAERM O=C([O-])C=CC(=O)Nc1ccccc1 575173182 346715385 /nfs/dbraw/zinc/71/53/85/346715385.db2.gz GHJZTGCPBQLQGX-SREVYHEPSA-N -1 0 190.178 0.556 10 0 in-vitro ACAERM C[C@@]1(C(=O)[O-])CCCN1C1COC1 575166176 346715469 /nfs/dbraw/zinc/71/54/69/346715469.db2.gz DXFPYPYKYKHHJG-VIFPVBQESA-N -1 0 185.223 0.324 10 0 ACAERM C[C@]1(C(=O)[O-])CCCN1C1COC1 575166175 346715505 /nfs/dbraw/zinc/71/55/05/346715505.db2.gz DXFPYPYKYKHHJG-SECBINFHSA-N -1 0 185.223 0.324 10 0 ACAERM CCOCC[C@H](F)C(=O)[O-] 575623207 346716747 /nfs/dbraw/zinc/71/67/47/346716747.db2.gz XKTQXHIZTAFDMT-YFKPBYRVSA-N -1 0 150.149 0.836 10 0 ACAERM CCOCC[C@@H](F)C(=O)[O-] 575623206 346716885 /nfs/dbraw/zinc/71/68/85/346716885.db2.gz XKTQXHIZTAFDMT-RXMQYKEDSA-N -1 0 150.149 0.836 10 0 ACAERM O=C([O-])[C@@H](F)CC(=O)N1CCCC1 575623183 346716916 /nfs/dbraw/zinc/71/69/16/346716916.db2.gz PEPJENJZUKKUMB-LURJTMIESA-N -1 0 189.186 0.422 10 0 ACAERM O=C([O-])[C@H](F)CC(=O)N1CCCC1 575623184 346716975 /nfs/dbraw/zinc/71/69/75/346716975.db2.gz PEPJENJZUKKUMB-ZCFIWIBFSA-N -1 0 189.186 0.422 10 0 ACAERM CCN(CC)C(=O)C[C@@H](F)C(=O)[O-] 575623216 346717200 /nfs/dbraw/zinc/71/72/00/346717200.db2.gz YSFYYCCWFDIEBK-ZCFIWIBFSA-N -1 0 191.202 0.668 10 0 ACAERM O=C([O-])c1nn2c(c1F)OCCC2 575623248 346717301 /nfs/dbraw/zinc/71/73/01/346717301.db2.gz BNOMNEVKDBSZQA-UHFFFAOYSA-N -1 0 186.142 0.503 10 0 ACAERM CCN(CC)C(=O)C[C@H](F)C(=O)[O-] 575623215 346717589 /nfs/dbraw/zinc/71/75/89/346717589.db2.gz YSFYYCCWFDIEBK-LURJTMIESA-N -1 0 191.202 0.668 10 0 ACAERM COCCn1cc(CCC(=O)[O-])cn1 575623522 346718398 /nfs/dbraw/zinc/71/83/98/346718398.db2.gz WROABPXZMJHYKR-UHFFFAOYSA-N -1 0 198.222 0.547 10 0 ACAERM CCc1nc2c(c(=O)[nH]1)CCOCC2 582469075 346718715 /nfs/dbraw/zinc/71/87/15/346718715.db2.gz RLVNZFIJSUPOIL-UHFFFAOYSA-N -1 0 194.234 0.860 10 0 ACAERM O=c1[nH]cnc2c1CCOCC2 582469052 346718915 /nfs/dbraw/zinc/71/89/15/346718915.db2.gz BTQOGESCUWWRCS-UHFFFAOYSA-N -1 0 166.180 0.297 10 0 ACAERM CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C(=O)[O-])[C@@H]21 584599869 346719681 /nfs/dbraw/zinc/71/96/81/346719681.db2.gz ULCDTDDUBPGVIW-WCTZXXKLSA-N -1 0 198.218 0.906 10 0 ACAERM CCOC(=O)[C@@H]1[C@@H]2CC[C@H](C(=O)[O-])[C@@H]21 584599867 346719822 /nfs/dbraw/zinc/71/98/22/346719822.db2.gz ULCDTDDUBPGVIW-ULAWRXDQSA-N -1 0 198.218 0.906 10 0 ACAERM COC(=O)[C@@H]1C[C@H]2C[C@H]2C[C@@H]1C(=O)[O-] 584599842 346719842 /nfs/dbraw/zinc/71/98/42/346719842.db2.gz RXZSSYSIFDFUFX-FKSUSPILSA-N -1 0 198.218 0.906 10 0 ACAERM C=CC(=O)N(C(C)C)[C@H](C)C(=O)[O-] 584601874 346720916 /nfs/dbraw/zinc/72/09/16/346720916.db2.gz IZOQUSWXSXCOKD-SSDOTTSWSA-N -1 0 185.223 0.883 10 0 ACAERM C=CC(=O)N(CC)[C@H](C)C(=O)[O-] 584601800 346720958 /nfs/dbraw/zinc/72/09/58/346720958.db2.gz FOUQVLURIFQTOH-ZCFIWIBFSA-N -1 0 171.196 0.494 10 0 ACAERM O=C([O-])C[C@H]1C[C@@H]1CO 584603374 346721872 /nfs/dbraw/zinc/72/18/72/346721872.db2.gz RJMZPZMBRSCURY-RFZPGFLSSA-N -1 0 130.143 0.090 10 0 ACAERM C[C@@H]1Cc2occ(C(=O)[O-])c2C(=O)N1 584604156 346722226 /nfs/dbraw/zinc/72/22/26/346722226.db2.gz QYEPIKMHFCDXPE-SCSAIBSYSA-N -1 0 195.174 0.652 10 0 ACAERM C[C@H]1Cc2occ(C(=O)[O-])c2C(=O)N1 584604151 346722268 /nfs/dbraw/zinc/72/22/68/346722268.db2.gz QYEPIKMHFCDXPE-BYPYZUCNSA-N -1 0 195.174 0.652 10 0 ACAERM O=C([O-])c1nccc2c1COC2 584603921 346722282 /nfs/dbraw/zinc/72/22/82/346722282.db2.gz BCLOQKCYMXDGBO-UHFFFAOYSA-N -1 0 165.148 0.810 10 0 ACAERM C=CC(=O)N(C(C)C)[C@@H](C)C(=O)[O-] 584605653 346722805 /nfs/dbraw/zinc/72/28/05/346722805.db2.gz IZOQUSWXSXCOKD-ZETCQYMHSA-N -1 0 185.223 0.883 10 0 ACAERM Cc1ccc(C(=O)[O-])n1N 584619618 346730693 /nfs/dbraw/zinc/73/06/93/346730693.db2.gz IJRPGHOKEZPELQ-UHFFFAOYSA-N -1 0 140.142 0.209 10 0 ACAERM O=C([O-])c1ncc(OC(F)F)cn1 584629428 346733599 /nfs/dbraw/zinc/73/35/99/346733599.db2.gz SMTCCDPQBGRJQD-UHFFFAOYSA-N -1 0 190.105 0.776 10 0 ACAERM Cn1[n-]c(C2(F)CC2)cc1=O 584632826 346736371 /nfs/dbraw/zinc/73/63/71/346736371.db2.gz ZEUMAEIRDPKOOE-UHFFFAOYSA-N -1 0 156.160 0.707 10 0 ACAERM CO[N-]C(=O)c1cc(C)c(C)[nH]c1=O 584632780 346736382 /nfs/dbraw/zinc/73/63/82/346736382.db2.gz KGVSZQBHNPOUCX-UHFFFAOYSA-N -1 0 196.206 0.695 10 0 ACAERM Cc1cc(F)cn2c(=O)cc([O-])nc12 584636324 346737970 /nfs/dbraw/zinc/73/79/70/346737970.db2.gz XWHNHLBDLZTBQB-UHFFFAOYSA-N -1 0 194.165 0.848 10 0 ACAERM CSc1ccc(C(=O)[O-])n(C)c1=O 584645435 346740380 /nfs/dbraw/zinc/74/03/80/346740380.db2.gz LJSBUTMXQHDNLB-UHFFFAOYSA-N -1 0 199.231 0.805 10 0 ACAERM CCn1[n-]c(=O)n(C(C)C)c1=O 584645923 346740454 /nfs/dbraw/zinc/74/04/54/346740454.db2.gz GRUFNUSQGMCWHA-UHFFFAOYSA-N -1 0 171.200 0.351 10 0 ACAERM O=C([O-])c1nscc1-n1nccn1 584645367 346740550 /nfs/dbraw/zinc/74/05/50/346740550.db2.gz LJJQOQDCONHJLN-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM CCc1c(C(=O)[O-])ncn1CCOC 584647169 346741247 /nfs/dbraw/zinc/74/12/47/346741247.db2.gz NXNLMMTUTPXNLO-UHFFFAOYSA-N -1 0 198.222 0.790 10 0 ACAERM COCc1nc(C(=O)[O-])c(C)n1C 584646981 346741524 /nfs/dbraw/zinc/74/15/24/346741524.db2.gz LFYKSYNLIPPEKE-UHFFFAOYSA-N -1 0 184.195 0.573 10 0 ACAERM O=C([O-])[C@@H]1[C@H]2CC3(COC3)C[C@H]21 584649601 346742090 /nfs/dbraw/zinc/74/20/90/346742090.db2.gz CPSRVDFBHDFNIA-ZMONIFLSSA-N -1 0 168.192 0.744 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C(=O)O[C@H]3CC[C@H]1[C@H]32 584652368 346742871 /nfs/dbraw/zinc/74/28/71/346742871.db2.gz ISARSGPJHUDIAC-OMKQZNDVSA-N -1 0 196.202 0.659 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C(=O)O[C@H]3CC[C@H]1[C@@H]32 584652377 346742982 /nfs/dbraw/zinc/74/29/82/346742982.db2.gz ISARSGPJHUDIAC-RZUNNTJFSA-N -1 0 196.202 0.659 10 0 ACAERM O=C([O-])[C@H]1C[C@H]2C(=O)O[C@H]3CC[C@@H]1[C@@H]32 584652380 346743049 /nfs/dbraw/zinc/74/30/49/346743049.db2.gz ISARSGPJHUDIAC-YOWKYNACSA-N -1 0 196.202 0.659 10 0 ACAERM Cc1nsc(-n2[n-]c(C)cc2=O)n1 584658106 346745086 /nfs/dbraw/zinc/74/50/86/346745086.db2.gz MBVPLOZQWVMZAG-UHFFFAOYSA-N -1 0 196.235 0.634 10 0 ACAERM O=C([O-])[C@@H]1C[C@H](C2CC2)CNC1=O 584880027 346746331 /nfs/dbraw/zinc/74/63/31/346746331.db2.gz CPYHONICNRKRRO-NKWVEPMBSA-N -1 0 183.207 0.233 10 0 ACAERM O=C([O-])[C@H]1C[C@H](C2CC2)CNC1=O 584880026 346746360 /nfs/dbraw/zinc/74/63/60/346746360.db2.gz CPYHONICNRKRRO-BQBZGAKWSA-N -1 0 183.207 0.233 10 0 ACAERM O=C([O-])[C@H]1C[C@@H](C2CC2)CNC1=O 584880029 346747139 /nfs/dbraw/zinc/74/71/39/346747139.db2.gz CPYHONICNRKRRO-RQJHMYQMSA-N -1 0 183.207 0.233 10 0 ACAERM O=C([O-])[C@@]1(C[C@@H]2CO2)CCCOC1 584880865 346747608 /nfs/dbraw/zinc/74/76/08/346747608.db2.gz JKCRKHRSEXFQPI-VXNVDRBHSA-N -1 0 186.207 0.657 10 0 ACAERM O=C([O-])[C@]1(C[C@@H]2CO2)CCCOC1 584880854 346747848 /nfs/dbraw/zinc/74/78/48/346747848.db2.gz JKCRKHRSEXFQPI-APPZFPTMSA-N -1 0 186.207 0.657 10 0 ACAERM O=C([O-])[C@@]1(C[C@H]2CO2)CCCOC1 584880863 346747850 /nfs/dbraw/zinc/74/78/50/346747850.db2.gz JKCRKHRSEXFQPI-IONNQARKSA-N -1 0 186.207 0.657 10 0 ACAERM O=C([O-])[C@]1(C[C@H]2CO2)CCCOC1 584880859 346747908 /nfs/dbraw/zinc/74/79/08/346747908.db2.gz JKCRKHRSEXFQPI-CBAPKCEASA-N -1 0 186.207 0.657 10 0 ACAERM O=C([O-])C[C@]1(O)CO[C@H](C2CC2)C1 584881198 346748206 /nfs/dbraw/zinc/74/82/06/346748206.db2.gz NFOHTFAEKXLEII-CBAPKCEASA-N -1 0 186.207 0.391 10 0 ACAERM O=C([O-])C[C@]1(O)CO[C@@H](C2CC2)C1 584881194 346748241 /nfs/dbraw/zinc/74/82/41/346748241.db2.gz NFOHTFAEKXLEII-APPZFPTMSA-N -1 0 186.207 0.391 10 0 ACAERM O=C([O-])C[C@@]1(O)CO[C@@H](C2CC2)C1 584881201 346748245 /nfs/dbraw/zinc/74/82/45/346748245.db2.gz NFOHTFAEKXLEII-VXNVDRBHSA-N -1 0 186.207 0.391 10 0 ACAERM O=C([O-])C[C@@]1(O)CO[C@H](C2CC2)C1 584881199 346748354 /nfs/dbraw/zinc/74/83/54/346748354.db2.gz NFOHTFAEKXLEII-IONNQARKSA-N -1 0 186.207 0.391 10 0 ACAERM CC1=C(C(=O)[O-])CCN1 584881630 346749152 /nfs/dbraw/zinc/74/91/52/346749152.db2.gz YOXNHHLVTVKKBI-UHFFFAOYSA-N -1 0 127.143 0.338 10 0 ACAERM Cc1c(C(=O)[O-])nc(C=O)n1C 584883001 346750467 /nfs/dbraw/zinc/75/04/67/346750467.db2.gz DJDADRDKVAOAQK-UHFFFAOYSA-N -1 0 168.152 0.239 10 0 ACAERM CCCc1c(C(=O)[O-])nc(C=O)n1C 584883541 346751566 /nfs/dbraw/zinc/75/15/66/346751566.db2.gz RWBFQCCGSHGYPB-UHFFFAOYSA-N -1 0 196.206 0.883 10 0 ACAERM CCc1c(C(=O)[O-])nc(C=O)n1C 584883645 346751789 /nfs/dbraw/zinc/75/17/89/346751789.db2.gz YBJBJUKOWDAOIB-UHFFFAOYSA-N -1 0 182.179 0.493 10 0 ACAERM Cn1c(C=O)nc(C(=O)[O-])c1C1CC1 584883535 346751823 /nfs/dbraw/zinc/75/18/23/346751823.db2.gz RQKHKCXSEVCXJV-UHFFFAOYSA-N -1 0 194.190 0.808 10 0 ACAERM CC1=C(NC(=O)[O-])N(O)CC=C1 585138907 346752999 /nfs/dbraw/zinc/75/29/99/346752999.db2.gz INEVQNSPUYFYHL-UHFFFAOYSA-N -1 0 170.168 0.747 10 0 ACAERM CCN(CC)C(=O)Cn1cc([O-])cn1 585142923 346754561 /nfs/dbraw/zinc/75/45/61/346754561.db2.gz NLLWVRFKRAQKMU-UHFFFAOYSA-N -1 0 197.238 0.457 10 0 ACAERM [O-]c1cnn(-c2cnccn2)c1 585142784 346754843 /nfs/dbraw/zinc/75/48/43/346754843.db2.gz WXMIZOKMLCPDHT-UHFFFAOYSA-N -1 0 162.152 0.368 10 0 ACAERM O=C(Cn1cc([O-])cn1)N1CCCC1 585142839 346754886 /nfs/dbraw/zinc/75/48/86/346754886.db2.gz IVEZNLCANLBAKB-UHFFFAOYSA-N -1 0 195.222 0.211 10 0 ACAERM O=C([O-])COCc1cocn1 585144407 346757701 /nfs/dbraw/zinc/75/77/01/346757701.db2.gz NESOSQSRLPUAKW-UHFFFAOYSA-N -1 0 157.125 0.276 10 0 ACAERM O=C([O-])C1=COc2ncccc2[C@H]1O 585656011 346760572 /nfs/dbraw/zinc/76/05/72/346760572.db2.gz FGEBKTSHBXJAID-SSDOTTSWSA-N -1 0 193.158 0.476 10 0 ACAERM Cc1ccnc2cnc(C(=O)[O-])n12 585656032 346760615 /nfs/dbraw/zinc/76/06/15/346760615.db2.gz TZLSBCZPDZJFDB-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM O=C([O-])c1ccc2nnsc2n1 585655994 346760628 /nfs/dbraw/zinc/76/06/28/346760628.db2.gz ZHCCQEKXBQUZKJ-UHFFFAOYSA-N -1 0 181.176 0.785 10 0 ACAERM O=C([O-])C1=CC=C2C=CC=CN2[C@H]1O 585656005 346760635 /nfs/dbraw/zinc/76/06/35/346760635.db2.gz AWWQHSCEPDAQKR-VIFPVBQESA-N -1 0 191.186 0.599 10 0 ACAERM O=C([O-])C1=COc2ncccc2[C@@H]1O 585656012 346760732 /nfs/dbraw/zinc/76/07/32/346760732.db2.gz FGEBKTSHBXJAID-ZETCQYMHSA-N -1 0 193.158 0.476 10 0 ACAERM O=C([O-])C1=CC=C2C=CC=CN2[C@@H]1O 585656004 346760858 /nfs/dbraw/zinc/76/08/58/346760858.db2.gz AWWQHSCEPDAQKR-SECBINFHSA-N -1 0 191.186 0.599 10 0 ACAERM CCn1[n-]c(CC(=O)OC)cc1=O 601931203 346926280 /nfs/dbraw/zinc/92/62/80/346926280.db2.gz GNFPFJARRZOWBE-UHFFFAOYSA-N -1 0 184.195 0.158 10 0 ACAERM CCn1[n-]cc(CC(=O)OC)c1=O 601930666 346926495 /nfs/dbraw/zinc/92/64/95/346926495.db2.gz CVNPRNIQBIOCNE-LURJTMIESA-N -1 0 184.195 0.014 10 0 ACAERM CCn1[n-]cc(CC(=O)OC)c1=O 601930667 346926599 /nfs/dbraw/zinc/92/65/99/346926599.db2.gz CVNPRNIQBIOCNE-ZCFIWIBFSA-N -1 0 184.195 0.014 10 0 ACAERM COC(=O)Cc1cc(=O)n(C2CC2)[n-]1 601943700 346927079 /nfs/dbraw/zinc/92/70/79/346927079.db2.gz HOTQERUMQOXTNR-UHFFFAOYSA-N -1 0 196.206 0.300 10 0 ACAERM CCCn1[n-]c(CC(=O)OC)cc1=O 601933225 346927060 /nfs/dbraw/zinc/92/70/60/346927060.db2.gz DENGNAYSCKBGCH-UHFFFAOYSA-N -1 0 198.222 0.548 10 0 ACAERM CCCn1[n-]cc(CC(=O)OC)c1=O 601934139 346927088 /nfs/dbraw/zinc/92/70/88/346927088.db2.gz KXKPRSDEBUFZSW-ZETCQYMHSA-N -1 0 198.222 0.404 10 0 ACAERM COC(=O)Cc1c[n-]n(C2CC2)c1=O 601945515 346927123 /nfs/dbraw/zinc/92/71/23/346927123.db2.gz SIAQFZIMHAJJOZ-LURJTMIESA-N -1 0 196.206 0.156 10 0 ACAERM COC(=O)Cc1c[n-]n(C2CC2)c1=O 601945516 346927346 /nfs/dbraw/zinc/92/73/46/346927346.db2.gz SIAQFZIMHAJJOZ-ZCFIWIBFSA-N -1 0 196.206 0.156 10 0 ACAERM CCCn1[n-]cc(CC(=O)OC)c1=O 601934136 346927561 /nfs/dbraw/zinc/92/75/61/346927561.db2.gz KXKPRSDEBUFZSW-SSDOTTSWSA-N -1 0 198.222 0.404 10 0 ACAERM FCCSCCc1nn[nH]n1 603337950 346954459 /nfs/dbraw/zinc/95/44/59/346954459.db2.gz HVMUZBFOMBWJAX-UHFFFAOYSA-N -1 0 176.220 0.445 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H](F)CO1 606303978 346979925 /nfs/dbraw/zinc/97/99/25/346979925.db2.gz KVUOLQWVXYPRCO-UHNVWZDZSA-N -1 0 148.133 0.588 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](F)CO1 606303976 346979845 /nfs/dbraw/zinc/97/98/45/346979845.db2.gz KVUOLQWVXYPRCO-CRCLSJGQSA-N -1 0 148.133 0.588 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](F)CO1 606303979 346979849 /nfs/dbraw/zinc/97/98/49/346979849.db2.gz KVUOLQWVXYPRCO-WHFBIAKZSA-N -1 0 148.133 0.588 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](F)CO1 606303977 346979890 /nfs/dbraw/zinc/97/98/90/346979890.db2.gz KVUOLQWVXYPRCO-RFZPGFLSSA-N -1 0 148.133 0.588 10 0 ACAERM CC(=O)N[C@H](CC[C@@H](C)F)C(=O)[O-] 606304437 346980878 /nfs/dbraw/zinc/98/08/78/346980878.db2.gz ZCCLPCDWPSYKAP-IYSWYEEDSA-N -1 0 191.202 0.714 10 0 ACAERM CC(=O)N[C@@H](CC[C@H](C)F)C(=O)[O-] 606304436 346980906 /nfs/dbraw/zinc/98/09/06/346980906.db2.gz ZCCLPCDWPSYKAP-FSPLSTOPSA-N -1 0 191.202 0.714 10 0 ACAERM CC(=O)N[C@H](CC[C@H](C)F)C(=O)[O-] 606304435 346980947 /nfs/dbraw/zinc/98/09/47/346980947.db2.gz ZCCLPCDWPSYKAP-CAHLUQPWSA-N -1 0 191.202 0.714 10 0 ACAERM CC(=O)N[C@@H](CC[C@@H](C)F)C(=O)[O-] 606304438 346981101 /nfs/dbraw/zinc/98/11/01/346981101.db2.gz ZCCLPCDWPSYKAP-VDTYLAMSSA-N -1 0 191.202 0.714 10 0 ACAERM CC1CN(C(=O)c2cc(=O)n(C)[n-]2)C1 614025922 347067388 /nfs/dbraw/zinc/06/73/88/347067388.db2.gz NCHKOZKXABWQAG-UHFFFAOYSA-N -1 0 195.222 0.218 10 0 ACAERM Cc1[n-]n(CC(C)C)c(=O)c1CCO 614184729 347068321 /nfs/dbraw/zinc/06/83/21/347068321.db2.gz DREMNCFWEPMWBL-SECBINFHSA-N -1 0 198.266 0.859 10 0 ACAERM Cc1[n-]n(CC(C)C)c(=O)c1CCO 614184733 347068702 /nfs/dbraw/zinc/06/87/02/347068702.db2.gz DREMNCFWEPMWBL-VIFPVBQESA-N -1 0 198.266 0.859 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)c1cc(=O)n(C)[n-]1 614603789 347073281 /nfs/dbraw/zinc/07/32/81/347073281.db2.gz RNNXCINQZATZHT-PHDIDXHHSA-N -1 0 195.222 0.264 10 0 ACAERM C[C@H](NC(=O)c1cc(=O)[nH][n-]1)C1CC1 615703422 347082875 /nfs/dbraw/zinc/08/28/75/347082875.db2.gz ACJKYUJNXFSFFC-YFKPBYRVSA-N -1 0 195.222 0.644 10 0 ACAERM C[C@@H](NC(=O)c1cc(=O)[nH][n-]1)C1CC1 615695740 347083195 /nfs/dbraw/zinc/08/31/95/347083195.db2.gz ACJKYUJNXFSFFC-RXMQYKEDSA-N -1 0 195.222 0.644 10 0 ACAERM O=C(c1cc(=O)[nH][n-]1)N1CC[C@@H](F)C1 615746874 347083565 /nfs/dbraw/zinc/08/35/65/347083565.db2.gz HVJSYPDVFLMGJT-RXMQYKEDSA-N -1 0 199.185 0.299 10 0 ACAERM O=C(c1cc(=O)[nH][n-]1)N1CC[C@H](F)C1 615746876 347083566 /nfs/dbraw/zinc/08/35/66/347083566.db2.gz HVJSYPDVFLMGJT-YFKPBYRVSA-N -1 0 199.185 0.299 10 0 ACAERM CCC1CN(C(=O)c2cc(=O)[nH][n-]2)C1 616192352 347092034 /nfs/dbraw/zinc/09/20/34/347092034.db2.gz HTWKRGNJRNEQGX-UHFFFAOYSA-N -1 0 195.222 0.597 10 0 ACAERM COC[C@H](N)c1ocnc1C(=O)[O-] 616568540 347095723 /nfs/dbraw/zinc/09/57/23/347095723.db2.gz KGRWISMIOATBJY-BYPYZUCNSA-N -1 0 186.167 0.019 10 0 ACAERM COC[C@@H](N)c1ocnc1C(=O)[O-] 616568541 347095781 /nfs/dbraw/zinc/09/57/81/347095781.db2.gz KGRWISMIOATBJY-SCSAIBSYSA-N -1 0 186.167 0.019 10 0 ACAERM CCn1cnc2c(C(=O)[O-])ncnc21 616568322 347095851 /nfs/dbraw/zinc/09/58/51/347095851.db2.gz IKZKLXKWWBYJHN-UHFFFAOYSA-N -1 0 192.178 0.544 10 0 ACAERM O=C([O-])c1ncoc1[C@@H]1COCCN1 616568757 347096181 /nfs/dbraw/zinc/09/61/81/347096181.db2.gz MFYZXOOAONMCJX-YFKPBYRVSA-N -1 0 198.178 0.034 10 0 ACAERM O=C([O-])c1ncoc1[C@H]1COCCN1 616568756 347096274 /nfs/dbraw/zinc/09/62/74/347096274.db2.gz MFYZXOOAONMCJX-RXMQYKEDSA-N -1 0 198.178 0.034 10 0 ACAERM Cc1nc(C(=O)[O-])c(N(C)C)o1 616573921 347101759 /nfs/dbraw/zinc/10/17/59/347101759.db2.gz MICRHYGDWLRBMR-UHFFFAOYSA-N -1 0 170.168 0.747 10 0 ACAERM CCN1C(=O)CCC(C(=O)[O-])=C1C 616575587 347102828 /nfs/dbraw/zinc/10/28/28/347102828.db2.gz FGTGUDLJFXNLCJ-UHFFFAOYSA-N -1 0 183.207 0.987 10 0 ACAERM CC1=C(C(=O)[O-])CCC(=O)N1C 616576250 347103301 /nfs/dbraw/zinc/10/33/01/347103301.db2.gz JKQFGYOUKHTFLB-UHFFFAOYSA-N -1 0 169.180 0.597 10 0 ACAERM CC1(C)CCO[C@@H]1C(=O)[O-] 616588042 347105917 /nfs/dbraw/zinc/10/59/17/347105917.db2.gz BPRKOELQFIVXEG-RXMQYKEDSA-N -1 0 144.170 0.886 10 0 ACAERM CC1(C)CCO[C@H]1C(=O)[O-] 616588043 347105988 /nfs/dbraw/zinc/10/59/88/347105988.db2.gz BPRKOELQFIVXEG-YFKPBYRVSA-N -1 0 144.170 0.886 10 0 ACAERM O=C([O-])C[C@]12CCCCN1C(=O)OC2 616593373 347106821 /nfs/dbraw/zinc/10/68/21/347106821.db2.gz VKGDSKPMLIJWSQ-VIFPVBQESA-N -1 0 199.206 0.836 10 0 ACAERM O=C([O-])C[C@@]12CCCCN1C(=O)OC2 616593362 347107160 /nfs/dbraw/zinc/10/71/60/347107160.db2.gz VKGDSKPMLIJWSQ-SECBINFHSA-N -1 0 199.206 0.836 10 0 ACAERM O=C([O-])N1CCC[C@@H]1c1cn[nH]n1 616607224 347111864 /nfs/dbraw/zinc/11/18/64/347111864.db2.gz MEYBSEHLEGJJJC-ZCFIWIBFSA-N -1 0 182.183 0.620 10 0 ACAERM O=C([O-])N1CCC[C@H]1c1cn[nH]n1 616607148 347112039 /nfs/dbraw/zinc/11/20/39/347112039.db2.gz MEYBSEHLEGJJJC-LURJTMIESA-N -1 0 182.183 0.620 10 0 ACAERM O=C([O-])N1CCC[C@H]1c1conn1 616607347 347112874 /nfs/dbraw/zinc/11/28/74/347112874.db2.gz RFQZAHVDAIIWQI-LURJTMIESA-N -1 0 183.167 0.885 10 0 ACAERM O=C([O-])N1CCC[C@@H]1c1conn1 616607391 347112903 /nfs/dbraw/zinc/11/29/03/347112903.db2.gz RFQZAHVDAIIWQI-ZCFIWIBFSA-N -1 0 183.167 0.885 10 0 ACAERM CCOC(=O)[C@@H]1CCCN1C(=O)[O-] 616607355 347112942 /nfs/dbraw/zinc/11/29/42/347112942.db2.gz RGCMLRRIJOBRLW-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM CS(=O)(=O)[C@H]1CCCN1C(=O)[O-] 616608119 347113856 /nfs/dbraw/zinc/11/38/56/347113856.db2.gz XBBZMERUXWZJTI-YFKPBYRVSA-N -1 0 193.224 0.131 10 0 ACAERM O=C([O-])N1CC[C@H](c2ccncn2)C1 616609999 347114732 /nfs/dbraw/zinc/11/47/32/347114732.db2.gz HHBCXYLIRGKQMM-ZETCQYMHSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@H](c2cncnc2)C1 616609777 347114735 /nfs/dbraw/zinc/11/47/35/347114735.db2.gz AQQPJHLQPDEPOZ-ZETCQYMHSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@H](c2ncccn2)C1 616609897 347114805 /nfs/dbraw/zinc/11/48/05/347114805.db2.gz FGFUDPWBTRXZIV-ZETCQYMHSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@H](c2c[nH]cn2)C1 616609886 347114807 /nfs/dbraw/zinc/11/48/07/347114807.db2.gz FEUIALWDOUULJJ-LURJTMIESA-N -1 0 181.195 0.877 10 0 ACAERM O=C([O-])N1CC[C@H](c2cccnn2)C1 616610260 347114817 /nfs/dbraw/zinc/11/48/17/347114817.db2.gz MBVYOMKEEGRJFT-ZETCQYMHSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@H](c2cn[nH]c2)C1 616610293 347114823 /nfs/dbraw/zinc/11/48/23/347114823.db2.gz MRIAXEGVNBGHEU-LURJTMIESA-N -1 0 181.195 0.877 10 0 ACAERM O=C([O-])N1CC[C@H](c2conn2)C1 616610232 347114861 /nfs/dbraw/zinc/11/48/61/347114861.db2.gz LGDQMQBZDPEKQB-YFKPBYRVSA-N -1 0 183.167 0.537 10 0 ACAERM O=C([O-])N1CC[C@H](c2ncc[nH]2)C1 616610182 347114961 /nfs/dbraw/zinc/11/49/61/347114961.db2.gz IOTPSSYYVIWWTD-LURJTMIESA-N -1 0 181.195 0.877 10 0 ACAERM O=C([O-])N1CC[C@@H](c2c[nH]cn2)C1 616611240 347115615 /nfs/dbraw/zinc/11/56/15/347115615.db2.gz FEUIALWDOUULJJ-ZCFIWIBFSA-N -1 0 181.195 0.877 10 0 ACAERM O=C([O-])N1CC[C@H](c2ccnnc2)C1 616610713 347115481 /nfs/dbraw/zinc/11/54/81/347115481.db2.gz UUTQSMYWFWDMMT-QMMMGPOBSA-N -1 0 193.206 0.944 10 0 ACAERM CCOC(=O)[C@@H]1CCN(C(=O)[O-])C1 616611117 347115538 /nfs/dbraw/zinc/11/55/38/347115538.db2.gz ABLYFDDBPOCFKU-ZCFIWIBFSA-N -1 0 187.195 0.549 10 0 ACAERM O=C([O-])N1CC[C@@H](c2cncnc2)C1 616611135 347115568 /nfs/dbraw/zinc/11/55/68/347115568.db2.gz AQQPJHLQPDEPOZ-SSDOTTSWSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@H](n2ccnc2)C1 616610690 347115587 /nfs/dbraw/zinc/11/55/87/347115587.db2.gz UBBBNNSKXPZIQA-ZETCQYMHSA-N -1 0 181.195 0.808 10 0 ACAERM O=C([O-])N1CC[C@@H](c2cnno2)C1 616611235 347115652 /nfs/dbraw/zinc/11/56/52/347115652.db2.gz FBZYFLLRTJOIMZ-RXMQYKEDSA-N -1 0 183.167 0.537 10 0 ACAERM O=C([O-])N1CC[C@H](n2cccn2)C1 616610769 347115671 /nfs/dbraw/zinc/11/56/71/347115671.db2.gz XTBOHWHHFBYFCP-ZETCQYMHSA-N -1 0 181.195 0.808 10 0 ACAERM O=C([O-])N1CC[C@H](c2cn[nH]n2)C1 616610859 347115703 /nfs/dbraw/zinc/11/57/03/347115703.db2.gz ZMTPTGQBGMXXOL-YFKPBYRVSA-N -1 0 182.183 0.272 10 0 ACAERM O=C([O-])N1CC[C@@H](c2nc[nH]n2)C1 616611181 347115717 /nfs/dbraw/zinc/11/57/17/347115717.db2.gz CBMZGOABWQILHL-RXMQYKEDSA-N -1 0 182.183 0.272 10 0 ACAERM O=C([O-])N1CC[C@H](c2cc[nH]n2)C1 616610717 347115789 /nfs/dbraw/zinc/11/57/89/347115789.db2.gz VCELMXRERUDXSJ-LURJTMIESA-N -1 0 181.195 0.877 10 0 ACAERM O=C([O-])N1CC[C@@H](c2ncccn2)C1 616611243 347115802 /nfs/dbraw/zinc/11/58/02/347115802.db2.gz FGFUDPWBTRXZIV-SSDOTTSWSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@@H](c2ncc[nH]2)C1 616611354 347115997 /nfs/dbraw/zinc/11/59/97/347115997.db2.gz IOTPSSYYVIWWTD-ZCFIWIBFSA-N -1 0 181.195 0.877 10 0 ACAERM O=C([O-])N1CC[C@@H](c2cn[nH]c2)C1 616611737 347116034 /nfs/dbraw/zinc/11/60/34/347116034.db2.gz MRIAXEGVNBGHEU-ZCFIWIBFSA-N -1 0 181.195 0.877 10 0 ACAERM O=C([O-])N1CC[C@@H](c2ccncn2)C1 616611294 347116060 /nfs/dbraw/zinc/11/60/60/347116060.db2.gz HHBCXYLIRGKQMM-SSDOTTSWSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@@H](c2ccnnc2)C1 616612175 347116200 /nfs/dbraw/zinc/11/62/00/347116200.db2.gz UUTQSMYWFWDMMT-MRVPVSSYSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@@H](c2cccnn2)C1 616611718 347116221 /nfs/dbraw/zinc/11/62/21/347116221.db2.gz MBVYOMKEEGRJFT-SSDOTTSWSA-N -1 0 193.206 0.944 10 0 ACAERM O=C([O-])N1CC[C@@H](n2ccnc2)C1 616612163 347116285 /nfs/dbraw/zinc/11/62/85/347116285.db2.gz UBBBNNSKXPZIQA-SSDOTTSWSA-N -1 0 181.195 0.808 10 0 ACAERM O=C([O-])N1CC[C@@H](c2conn2)C1 616611701 347116331 /nfs/dbraw/zinc/11/63/31/347116331.db2.gz LGDQMQBZDPEKQB-RXMQYKEDSA-N -1 0 183.167 0.537 10 0 ACAERM O=C([O-])N1CC[C@@H](c2cc[nH]n2)C1 616612180 347116529 /nfs/dbraw/zinc/11/65/29/347116529.db2.gz VCELMXRERUDXSJ-ZCFIWIBFSA-N -1 0 181.195 0.877 10 0 ACAERM O=C([O-])N1CC[C@@H](c2cn[nH]n2)C1 616612244 347116896 /nfs/dbraw/zinc/11/68/96/347116896.db2.gz ZMTPTGQBGMXXOL-RXMQYKEDSA-N -1 0 182.183 0.272 10 0 ACAERM O=C([O-])N1CC[C@@H](n2cccn2)C1 616612218 347117510 /nfs/dbraw/zinc/11/75/10/347117510.db2.gz XTBOHWHHFBYFCP-SSDOTTSWSA-N -1 0 181.195 0.808 10 0 ACAERM O=C([O-])N1CCC[C@@H](CO)CC1 616612399 347117697 /nfs/dbraw/zinc/11/76/97/347117697.db2.gz UEARGCRWLMKAKY-SSDOTTSWSA-N -1 0 173.212 0.759 10 0 ACAERM CC(=O)N[C@@H]1CCCN(C(=O)[O-])C1 616618057 347123877 /nfs/dbraw/zinc/12/38/77/347123877.db2.gz IMHLSSVPSROGJP-SSDOTTSWSA-N -1 0 186.211 0.265 10 0 ACAERM O=C([O-])N1CCC[C@@H](c2cnno2)C1 616618045 347124321 /nfs/dbraw/zinc/12/43/21/347124321.db2.gz IGDNKMWKXXFVQB-ZCFIWIBFSA-N -1 0 197.194 0.927 10 0 ACAERM O=C([O-])N1CCC[C@@H](c2conn2)C1 616618067 347125063 /nfs/dbraw/zinc/12/50/63/347125063.db2.gz IVVBXZIEUYSMEV-ZCFIWIBFSA-N -1 0 197.194 0.927 10 0 ACAERM O=C([O-])N1CCC[C@H](c2conn2)C1 616618686 347125075 /nfs/dbraw/zinc/12/50/75/347125075.db2.gz IVVBXZIEUYSMEV-LURJTMIESA-N -1 0 197.194 0.927 10 0 ACAERM O=C([O-])N1CCC[C@@H](c2cn[nH]n2)C1 616618286 347125104 /nfs/dbraw/zinc/12/51/04/347125104.db2.gz MWIXTYDQVJUWEF-ZCFIWIBFSA-N -1 0 196.210 0.662 10 0 ACAERM O=C([O-])N1CCC[C@H](c2cnno2)C1 616618670 347125115 /nfs/dbraw/zinc/12/51/15/347125115.db2.gz IGDNKMWKXXFVQB-LURJTMIESA-N -1 0 197.194 0.927 10 0 ACAERM O=C([O-])N1CCC[C@H](c2cn[nH]n2)C1 616618816 347125197 /nfs/dbraw/zinc/12/51/97/347125197.db2.gz MWIXTYDQVJUWEF-LURJTMIESA-N -1 0 196.210 0.662 10 0 ACAERM CC(=O)N[C@H]1CCCN(C(=O)[O-])C1 616618679 347125294 /nfs/dbraw/zinc/12/52/94/347125294.db2.gz IMHLSSVPSROGJP-ZETCQYMHSA-N -1 0 186.211 0.265 10 0 ACAERM O=C([O-])N1CCC[C@@H](c2nc[nH]n2)C1 616618359 347125332 /nfs/dbraw/zinc/12/53/32/347125332.db2.gz PVZIJTFCCSBSLI-ZCFIWIBFSA-N -1 0 196.210 0.662 10 0 ACAERM O=C([O-])N1CCC(c2cn[nH]n2)CC1 616620556 347126270 /nfs/dbraw/zinc/12/62/70/347126270.db2.gz CZLFCSMTUVNTGF-UHFFFAOYSA-N -1 0 196.210 0.662 10 0 ACAERM O=C([O-])N1CCCCC[C@H]1CO 616624168 347129395 /nfs/dbraw/zinc/12/93/95/347129395.db2.gz WKIHNNFLWPVYGV-ZETCQYMHSA-N -1 0 173.212 0.901 10 0 ACAERM O=C([O-])N1CCC(c2conn2)CC1 616621360 347127384 /nfs/dbraw/zinc/12/73/84/347127384.db2.gz PPYGMSULSWGVCX-UHFFFAOYSA-N -1 0 197.194 0.927 10 0 ACAERM O=C([O-])N1CCC(c2cnno2)CC1 616621915 347127603 /nfs/dbraw/zinc/12/76/03/347127603.db2.gz ZLJKFMRDRZCXDI-UHFFFAOYSA-N -1 0 197.194 0.927 10 0 ACAERM O=C([O-])N1CCCCC[C@@H]1CO 616623179 347128070 /nfs/dbraw/zinc/12/80/70/347128070.db2.gz WKIHNNFLWPVYGV-SSDOTTSWSA-N -1 0 173.212 0.901 10 0 ACAERM NC(=O)[C@@H]1CCCN(C(=O)[O-])CC1 616629939 347130761 /nfs/dbraw/zinc/13/07/61/347130761.db2.gz MJXIVCWOMLQVER-ZCFIWIBFSA-N -1 0 186.211 0.252 10 0 ACAERM O=C([O-])N1CCCC[C@H](O)C1 616629163 347130877 /nfs/dbraw/zinc/13/08/77/347130877.db2.gz PPMBVFHKPBIICP-LURJTMIESA-N -1 0 159.185 0.511 10 0 ACAERM NC(=O)[C@H]1CCCN(C(=O)[O-])CC1 616629195 347131094 /nfs/dbraw/zinc/13/10/94/347131094.db2.gz MJXIVCWOMLQVER-LURJTMIESA-N -1 0 186.211 0.252 10 0 ACAERM O=C([O-])N1CCN[C@H](C(F)F)C1 616631637 347131594 /nfs/dbraw/zinc/13/15/94/347131594.db2.gz DMQPTTXVRJJJPH-BYPYZUCNSA-N -1 0 180.154 0.203 10 0 ACAERM O=C([O-])N1CCC[C@H](CO)CC1 616630349 347131771 /nfs/dbraw/zinc/13/17/71/347131771.db2.gz UEARGCRWLMKAKY-ZETCQYMHSA-N -1 0 173.212 0.759 10 0 ACAERM O=C([O-])N1CCN[C@H](c2ccon2)C1 616631533 347132022 /nfs/dbraw/zinc/13/20/22/347132022.db2.gz ACTBJDKCVXBXEK-ZETCQYMHSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@H](c2ccno2)C1 616632085 347132566 /nfs/dbraw/zinc/13/25/66/347132566.db2.gz MGFILGNMINUDFH-LURJTMIESA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@H](c2cc[nH]n2)C1 616631958 347132812 /nfs/dbraw/zinc/13/28/12/347132812.db2.gz KEBBSFPLDHHMNZ-ZETCQYMHSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCN[C@H](c2ncc[nH]2)C1 616632027 347132933 /nfs/dbraw/zinc/13/29/33/347132933.db2.gz LLNIABCBGQMOQE-LURJTMIESA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCN[C@H](c2cnco2)C1 616631986 347133055 /nfs/dbraw/zinc/13/30/55/347133055.db2.gz KUQLKPMUDFKWKX-LURJTMIESA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@H](c2cnoc2)C1 616632593 347133574 /nfs/dbraw/zinc/13/35/74/347133574.db2.gz RJSFQBVHAXGKGL-ZETCQYMHSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2cc[nH]n2)C1 616633125 347133886 /nfs/dbraw/zinc/13/38/86/347133886.db2.gz KEBBSFPLDHHMNZ-SSDOTTSWSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2cnco2)C1 616633136 347133920 /nfs/dbraw/zinc/13/39/20/347133920.db2.gz KUQLKPMUDFKWKX-ZCFIWIBFSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2ccno2)C1 616633156 347133964 /nfs/dbraw/zinc/13/39/64/347133964.db2.gz MGFILGNMINUDFH-ZCFIWIBFSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2ncc[nH]2)C1 616633145 347134170 /nfs/dbraw/zinc/13/41/70/347134170.db2.gz LLNIABCBGQMOQE-ZCFIWIBFSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2ccon2)C1 616632747 347134189 /nfs/dbraw/zinc/13/41/89/347134189.db2.gz ACTBJDKCVXBXEK-SSDOTTSWSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@@H](C(F)F)C1 616632909 347134275 /nfs/dbraw/zinc/13/42/75/347134275.db2.gz DMQPTTXVRJJJPH-SCSAIBSYSA-N -1 0 180.154 0.203 10 0 ACAERM O=C([O-])N1CCN[C@H](c2cn[nH]c2)C1 616632727 347134290 /nfs/dbraw/zinc/13/42/90/347134290.db2.gz VRWMATDZWUOZJQ-ZETCQYMHSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCN[C@H](c2ncco2)C1 616632622 347134311 /nfs/dbraw/zinc/13/43/11/347134311.db2.gz SOELBCRWHWWSFX-LURJTMIESA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@H](c2cocn2)C1 616632770 347134472 /nfs/dbraw/zinc/13/44/72/347134472.db2.gz WFCVZWFQBCBWTI-LURJTMIESA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@H](c2c[nH]cn2)C1 616632813 347134563 /nfs/dbraw/zinc/13/45/63/347134563.db2.gz WVXCGPLDTHRELI-ZETCQYMHSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2cnoc2)C1 616633360 347135176 /nfs/dbraw/zinc/13/51/76/347135176.db2.gz RJSFQBVHAXGKGL-SSDOTTSWSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2c[nH]cn2)C1 616633442 347135184 /nfs/dbraw/zinc/13/51/84/347135184.db2.gz WVXCGPLDTHRELI-SSDOTTSWSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2cn[nH]c2)C1 616633414 347135295 /nfs/dbraw/zinc/13/52/95/347135295.db2.gz VRWMATDZWUOZJQ-SSDOTTSWSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2ncco2)C1 616633380 347135395 /nfs/dbraw/zinc/13/53/95/347135395.db2.gz SOELBCRWHWWSFX-ZCFIWIBFSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCN[C@@H](c2cocn2)C1 616633425 347135440 /nfs/dbraw/zinc/13/54/40/347135440.db2.gz WFCVZWFQBCBWTI-ZCFIWIBFSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@H]1C(F)F 616635545 347135949 /nfs/dbraw/zinc/13/59/49/347135949.db2.gz HESBUKALDREOBY-BYPYZUCNSA-N -1 0 180.154 0.203 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1cc[nH]n1 616635473 347136037 /nfs/dbraw/zinc/13/60/37/347136037.db2.gz FTFMWGHNQJJEAZ-SSDOTTSWSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1ncco1 616635558 347136069 /nfs/dbraw/zinc/13/60/69/347136069.db2.gz HRGDCEZTUUHCNM-LURJTMIESA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1cnoc1 616635669 347136217 /nfs/dbraw/zinc/13/62/17/347136217.db2.gz JUSJEVMSMKYWGI-ZETCQYMHSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1cocn1 616635133 347136358 /nfs/dbraw/zinc/13/63/58/347136358.db2.gz BOXAWDQALTUOSD-ZETCQYMHSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1cnco1 616635729 347136384 /nfs/dbraw/zinc/13/63/84/347136384.db2.gz LIOCFXMHFZJJNK-LURJTMIESA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1cc[nH]n1 616635219 347136386 /nfs/dbraw/zinc/13/63/86/347136386.db2.gz FTFMWGHNQJJEAZ-ZETCQYMHSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1cocn1 616635423 347136392 /nfs/dbraw/zinc/13/63/92/347136392.db2.gz BOXAWDQALTUOSD-SSDOTTSWSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1C(F)F 616636282 347136972 /nfs/dbraw/zinc/13/69/72/347136972.db2.gz HESBUKALDREOBY-SCSAIBSYSA-N -1 0 180.154 0.203 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1ccno1 616636182 347136995 /nfs/dbraw/zinc/13/69/95/347136995.db2.gz QXLPWQRHIFCCRE-LURJTMIESA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1cnoc1 616636346 347137036 /nfs/dbraw/zinc/13/70/36/347137036.db2.gz JUSJEVMSMKYWGI-SSDOTTSWSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1cn[nH]c1 616636582 347137058 /nfs/dbraw/zinc/13/70/58/347137058.db2.gz VHBWQXILPSONJA-ZETCQYMHSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1ncco1 616636287 347137071 /nfs/dbraw/zinc/13/70/71/347137071.db2.gz HRGDCEZTUUHCNM-ZCFIWIBFSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1ncc[nH]1 616636580 347137138 /nfs/dbraw/zinc/13/71/38/347137138.db2.gz VFAQYGZFHSMVPC-LURJTMIESA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCNC[C@H]1c1c[nH]cn1 616636562 347137149 /nfs/dbraw/zinc/13/71/49/347137149.db2.gz UXEUDZLGDZXMDI-ZETCQYMHSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1cnco1 616636383 347137379 /nfs/dbraw/zinc/13/73/79/347137379.db2.gz LIOCFXMHFZJJNK-ZCFIWIBFSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1c[nH]cn1 616637363 347138055 /nfs/dbraw/zinc/13/80/55/347138055.db2.gz UXEUDZLGDZXMDI-SSDOTTSWSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1ccno1 616637064 347138241 /nfs/dbraw/zinc/13/82/41/347138241.db2.gz QXLPWQRHIFCCRE-ZCFIWIBFSA-N -1 0 197.194 0.299 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1ncc[nH]1 616637384 347138377 /nfs/dbraw/zinc/13/83/77/347138377.db2.gz VFAQYGZFHSMVPC-ZCFIWIBFSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCNC[C@@H]1c1cn[nH]c1 616637387 347138481 /nfs/dbraw/zinc/13/84/81/347138481.db2.gz VHBWQXILPSONJA-SSDOTTSWSA-N -1 0 196.210 0.034 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1c[nH]cn1 616637941 347138691 /nfs/dbraw/zinc/13/86/91/347138691.db2.gz CLFYBSDARCRVHV-ZETCQYMHSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1ccon1 616638217 347138795 /nfs/dbraw/zinc/13/87/95/347138795.db2.gz GBIGJGDGDNWXEY-ZETCQYMHSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1cnoc1 616637535 347138836 /nfs/dbraw/zinc/13/88/36/347138836.db2.gz AIACUIRQKSILPI-ZETCQYMHSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1ncco1 616637892 347138882 /nfs/dbraw/zinc/13/88/82/347138882.db2.gz BXVRFFAGCOPTQY-LURJTMIESA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1C(F)F 616639309 347140346 /nfs/dbraw/zinc/14/03/46/347140346.db2.gz KQWOSSOMEBUVAG-SCSAIBSYSA-N -1 0 181.138 0.630 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1cc[nH]n1 616639205 347140462 /nfs/dbraw/zinc/14/04/62/347140462.db2.gz HWHIGZPMIHCARU-SSDOTTSWSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1conn1 616640291 347140465 /nfs/dbraw/zinc/14/04/65/347140465.db2.gz YBPGYIJXMDQBKV-LURJTMIESA-N -1 0 199.166 0.121 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1cnco1 616639267 347140549 /nfs/dbraw/zinc/14/05/49/347140549.db2.gz JFCXAUGOGCOSPR-ZCFIWIBFSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1cocn1 616639227 347140584 /nfs/dbraw/zinc/14/05/84/347140584.db2.gz IMDJJBFKZBMVDF-SSDOTTSWSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1ncc[nH]1 616639361 347140663 /nfs/dbraw/zinc/14/06/63/347140663.db2.gz MEGSDZYDWWHHAE-ZCFIWIBFSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1ccno1 616640246 347140683 /nfs/dbraw/zinc/14/06/83/347140683.db2.gz XLNOTYHONSTREE-LURJTMIESA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1conn1 616640577 347141236 /nfs/dbraw/zinc/14/12/36/347141236.db2.gz YBPGYIJXMDQBKV-ZCFIWIBFSA-N -1 0 199.166 0.121 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1cnno1 616640676 347141290 /nfs/dbraw/zinc/14/12/90/347141290.db2.gz ZNAGHRULZXBNNN-RXMQYKEDSA-N -1 0 199.166 0.121 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1F 616640681 347141325 /nfs/dbraw/zinc/14/13/25/347141325.db2.gz ZWMGTVUROROGPP-SCSAIBSYSA-N -1 0 149.121 0.292 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1cnno1 616640389 347141476 /nfs/dbraw/zinc/14/14/76/347141476.db2.gz ZNAGHRULZXBNNN-YFKPBYRVSA-N -1 0 199.166 0.121 10 0 ACAERM O=C([O-])N1CCOC[C@H]1F 616640399 347141505 /nfs/dbraw/zinc/14/15/05/347141505.db2.gz ZWMGTVUROROGPP-BYPYZUCNSA-N -1 0 149.121 0.292 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1ccno1 616640547 347141535 /nfs/dbraw/zinc/14/15/35/347141535.db2.gz XLNOTYHONSTREE-ZCFIWIBFSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@H](c2cnco2)C1 616643169 347142844 /nfs/dbraw/zinc/14/28/44/347142844.db2.gz DEHAEAVJSPXLFB-ZETCQYMHSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@H](c2ncco2)C1 616643334 347142897 /nfs/dbraw/zinc/14/28/97/347142897.db2.gz HTUZTLFAOXCOFI-LURJTMIESA-N -1 0 198.178 0.726 10 0 ACAERM CC[C@@H]1CN(C(=O)[O-])CCO1 616642555 347142904 /nfs/dbraw/zinc/14/29/04/347142904.db2.gz AFXFZAKZQNKGJA-ZCFIWIBFSA-N -1 0 159.185 0.775 10 0 ACAERM O=C([O-])N1CCO[C@H](n2ccnc2)C1 616643569 347142906 /nfs/dbraw/zinc/14/29/06/347142906.db2.gz SQQNWZMTYOJKAL-ZETCQYMHSA-N -1 0 197.194 0.392 10 0 ACAERM O=C([O-])N1CCO[C@H](n2cccn2)C1 616643536 347142923 /nfs/dbraw/zinc/14/29/23/347142923.db2.gz RLWICXMQNYZKNO-ZETCQYMHSA-N -1 0 197.194 0.392 10 0 ACAERM O=C([O-])N1CCO[C@H](c2c[nH]cn2)C1 616642677 347142979 /nfs/dbraw/zinc/14/29/79/347142979.db2.gz GSMWDPAFJDEFNB-ZETCQYMHSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCO[C@H](c2cn[nH]c2)C1 616643478 347142991 /nfs/dbraw/zinc/14/29/91/347142991.db2.gz OXYCLHKYDGJQOC-ZETCQYMHSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCO[C@H](c2ncc[nH]2)C1 616643250 347143047 /nfs/dbraw/zinc/14/30/47/347143047.db2.gz ZEFKEBSZTZUTMF-LURJTMIESA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCO[C@H](c2cnoc2)C1 616643329 347143129 /nfs/dbraw/zinc/14/31/29/347143129.db2.gz HPEDOXZYOOSPHR-ZETCQYMHSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@H](F)C1 616643120 347143165 /nfs/dbraw/zinc/14/31/65/347143165.db2.gz VIKRIYLKNAZPRU-BYPYZUCNSA-N -1 0 149.121 0.292 10 0 ACAERM O=C([O-])N1CCO[C@H](c2cocn2)C1 616643493 347143181 /nfs/dbraw/zinc/14/31/81/347143181.db2.gz PREZHSTUZJFAMW-ZETCQYMHSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@H](c2ccon2)C1 616643455 347143253 /nfs/dbraw/zinc/14/32/53/347143253.db2.gz NPFASHPWQFXWAJ-ZETCQYMHSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@H](c2cc[nH]n2)C1 616643477 347143281 /nfs/dbraw/zinc/14/32/81/347143281.db2.gz OXKZHWQTQMQUIF-ZETCQYMHSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCO[C@H](c2ccno2)C1 616643211 347143404 /nfs/dbraw/zinc/14/34/04/347143404.db2.gz FFQUEPCERRKYMG-ZETCQYMHSA-N -1 0 198.178 0.726 10 0 ACAERM CC[C@H]1CN(C(=O)[O-])CCO1 616644000 347143770 /nfs/dbraw/zinc/14/37/70/347143770.db2.gz AFXFZAKZQNKGJA-LURJTMIESA-N -1 0 159.185 0.775 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2cnoc2)C1 616644080 347143855 /nfs/dbraw/zinc/14/38/55/347143855.db2.gz HPEDOXZYOOSPHR-SSDOTTSWSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2ccno2)C1 616644056 347143919 /nfs/dbraw/zinc/14/39/19/347143919.db2.gz FFQUEPCERRKYMG-SSDOTTSWSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2ccon2)C1 616644347 347143949 /nfs/dbraw/zinc/14/39/49/347143949.db2.gz NPFASHPWQFXWAJ-SSDOTTSWSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2c[nH]cn2)C1 616644070 347144011 /nfs/dbraw/zinc/14/40/11/347144011.db2.gz GSMWDPAFJDEFNB-SSDOTTSWSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCO[C@H](c2conn2)C1 616643742 347144032 /nfs/dbraw/zinc/14/40/32/347144032.db2.gz YLBIXEQBANJHQN-LURJTMIESA-N -1 0 199.166 0.121 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2cn[nH]c2)C1 616644420 347144135 /nfs/dbraw/zinc/14/41/35/347144135.db2.gz OXYCLHKYDGJQOC-SSDOTTSWSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2cc[nH]n2)C1 616644417 347144145 /nfs/dbraw/zinc/14/41/45/347144145.db2.gz OXKZHWQTQMQUIF-SSDOTTSWSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2cnco2)C1 616644040 347144182 /nfs/dbraw/zinc/14/41/82/347144182.db2.gz DEHAEAVJSPXLFB-SSDOTTSWSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2cocn2)C1 616644452 347144258 /nfs/dbraw/zinc/14/42/58/347144258.db2.gz PREZHSTUZJFAMW-SSDOTTSWSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2ncco2)C1 616644085 347144341 /nfs/dbraw/zinc/14/43/41/347144341.db2.gz HTUZTLFAOXCOFI-ZCFIWIBFSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2ncc[nH]2)C1 616645109 347144807 /nfs/dbraw/zinc/14/48/07/347144807.db2.gz ZEFKEBSZTZUTMF-ZCFIWIBFSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCO[C@@H](n2cccn2)C1 616645006 347144824 /nfs/dbraw/zinc/14/48/24/347144824.db2.gz RLWICXMQNYZKNO-SSDOTTSWSA-N -1 0 197.194 0.392 10 0 ACAERM O=C([O-])N1CCO[C@@H](n2ccnc2)C1 616645031 347145006 /nfs/dbraw/zinc/14/50/06/347145006.db2.gz SQQNWZMTYOJKAL-SSDOTTSWSA-N -1 0 197.194 0.392 10 0 ACAERM O=C([O-])N1CCO[C@@H](F)C1 616645053 347145418 /nfs/dbraw/zinc/14/54/18/347145418.db2.gz VIKRIYLKNAZPRU-SCSAIBSYSA-N -1 0 149.121 0.292 10 0 ACAERM CO[C@@H]1COCCCN1C(=O)[O-] 616648627 347148799 /nfs/dbraw/zinc/14/87/99/347148799.db2.gz SJJFRKYPWYRYFO-ZCFIWIBFSA-N -1 0 175.184 0.359 10 0 ACAERM O=C([O-])N1CCCO[C@@H](F)C1 616651724 347151872 /nfs/dbraw/zinc/15/18/72/347151872.db2.gz QXOFYTDGOONJQK-RXMQYKEDSA-N -1 0 163.148 0.682 10 0 ACAERM O=C([O-])N1CCCOC[C@@H]1F 616646861 347146913 /nfs/dbraw/zinc/14/69/13/347146913.db2.gz KGZPSSFMPDZQNG-RXMQYKEDSA-N -1 0 163.148 0.682 10 0 ACAERM O=C([O-])N1CCCOC[C@H]1F 616647111 347147731 /nfs/dbraw/zinc/14/77/31/347147731.db2.gz KGZPSSFMPDZQNG-YFKPBYRVSA-N -1 0 163.148 0.682 10 0 ACAERM C[C@@H]1COCCCN1C(=O)[O-] 616647164 347147763 /nfs/dbraw/zinc/14/77/63/347147763.db2.gz LKUYFCQIQFHJLD-ZCFIWIBFSA-N -1 0 159.185 0.775 10 0 ACAERM CC(=O)[C@@H]1COCCCN1C(=O)[O-] 616647926 347147768 /nfs/dbraw/zinc/14/77/68/347147768.db2.gz PBFJTTCONMKHMW-ZETCQYMHSA-N -1 0 187.195 0.344 10 0 ACAERM O=C([O-])N1CCCOC[C@H]1CCO 616648632 347149224 /nfs/dbraw/zinc/14/92/24/347149224.db2.gz SSDLLXVJGYGYPV-SSDOTTSWSA-N -1 0 189.211 0.138 10 0 ACAERM CC(=O)[C@H]1COCCCN1C(=O)[O-] 616647687 347148026 /nfs/dbraw/zinc/14/80/26/347148026.db2.gz PBFJTTCONMKHMW-SSDOTTSWSA-N -1 0 187.195 0.344 10 0 ACAERM C[C@H]1COCCCN1C(=O)[O-] 616647461 347148079 /nfs/dbraw/zinc/14/80/79/347148079.db2.gz LKUYFCQIQFHJLD-LURJTMIESA-N -1 0 159.185 0.775 10 0 ACAERM O=C([O-])N1CCCOC[C@@H]1CCO 616648299 347148653 /nfs/dbraw/zinc/14/86/53/347148653.db2.gz SSDLLXVJGYGYPV-ZETCQYMHSA-N -1 0 189.211 0.138 10 0 ACAERM CO[C@H]1COCCCN1C(=O)[O-] 616648283 347149004 /nfs/dbraw/zinc/14/90/04/347149004.db2.gz SJJFRKYPWYRYFO-LURJTMIESA-N -1 0 175.184 0.359 10 0 ACAERM CC(=O)[C@H]1CN(C(=O)[O-])CCCO1 616650606 347150652 /nfs/dbraw/zinc/15/06/52/347150652.db2.gz BSHRILSKRXHUPM-SSDOTTSWSA-N -1 0 187.195 0.344 10 0 ACAERM CN(C)[C@H]1CN(C(=O)[O-])CCCO1 616650539 347151249 /nfs/dbraw/zinc/15/12/49/347151249.db2.gz BALNRXAKMSKKMK-SSDOTTSWSA-N -1 0 188.227 0.274 10 0 ACAERM CN(C)[C@@H]1CN(C(=O)[O-])CCCO1 616651486 347151679 /nfs/dbraw/zinc/15/16/79/347151679.db2.gz BALNRXAKMSKKMK-ZETCQYMHSA-N -1 0 188.227 0.274 10 0 ACAERM CO[C@H]1CN(C(=O)[O-])CCCO1 616651060 347151704 /nfs/dbraw/zinc/15/17/04/347151704.db2.gz JBJABVQJUGRAPT-ZCFIWIBFSA-N -1 0 175.184 0.359 10 0 ACAERM O=C([O-])N1CCCO[C@@H](CCO)C1 616651637 347151767 /nfs/dbraw/zinc/15/17/67/347151767.db2.gz PQNURHCHVCJHKB-ZETCQYMHSA-N -1 0 189.211 0.138 10 0 ACAERM CC(=O)[C@@H]1CN(C(=O)[O-])CCCO1 616651552 347151797 /nfs/dbraw/zinc/15/17/97/347151797.db2.gz BSHRILSKRXHUPM-ZETCQYMHSA-N -1 0 187.195 0.344 10 0 ACAERM CO[C@@H]1CN(C(=O)[O-])CCCO1 616652143 347152663 /nfs/dbraw/zinc/15/26/63/347152663.db2.gz JBJABVQJUGRAPT-LURJTMIESA-N -1 0 175.184 0.359 10 0 ACAERM O=C([O-])N1CCCO[C@H](CCO)C1 616652853 347153489 /nfs/dbraw/zinc/15/34/89/347153489.db2.gz PQNURHCHVCJHKB-SSDOTTSWSA-N -1 0 189.211 0.138 10 0 ACAERM O=C([O-])N1CCCO[C@H](F)C1 616652890 347153687 /nfs/dbraw/zinc/15/36/87/347153687.db2.gz QXOFYTDGOONJQK-YFKPBYRVSA-N -1 0 163.148 0.682 10 0 ACAERM O=C([O-])N1CCCC[C@@H](O)C1 616654205 347155009 /nfs/dbraw/zinc/15/50/09/347155009.db2.gz PPMBVFHKPBIICP-ZCFIWIBFSA-N -1 0 159.185 0.511 10 0 ACAERM NC(=O)[C@@H]1CCCCN(C(=O)[O-])C1 616655435 347155936 /nfs/dbraw/zinc/15/59/36/347155936.db2.gz WHSNMPNRKLIWHT-ZCFIWIBFSA-N -1 0 186.211 0.252 10 0 ACAERM O=C([O-])N1CCOCC[C@H]1CCO 616656192 347156449 /nfs/dbraw/zinc/15/64/49/347156449.db2.gz CMPYAQJIIBHXFZ-SSDOTTSWSA-N -1 0 189.211 0.138 10 0 ACAERM CO[C@@H]1CCOCCN1C(=O)[O-] 616658071 347158602 /nfs/dbraw/zinc/15/86/02/347158602.db2.gz OZGHMOZNMYCXQX-ZCFIWIBFSA-N -1 0 175.184 0.359 10 0 ACAERM C[C@H]1COCCN(C(=O)[O-])C1 616657396 347158722 /nfs/dbraw/zinc/15/87/22/347158722.db2.gz FLOBBWWEVWCAJK-ZCFIWIBFSA-N -1 0 159.185 0.633 10 0 ACAERM O=C([O-])N1CCOCC[C@@H]1F 616658314 347158992 /nfs/dbraw/zinc/15/89/92/347158992.db2.gz IVUSVYMQDGAMDE-RXMQYKEDSA-N -1 0 163.148 0.682 10 0 ACAERM O=C([O-])N1CCOCC[C@@H]1CCO 616657598 347159309 /nfs/dbraw/zinc/15/93/09/347159309.db2.gz CMPYAQJIIBHXFZ-ZETCQYMHSA-N -1 0 189.211 0.138 10 0 ACAERM CC(=O)[C@H]1COCCN(C(=O)[O-])C1 616658987 347159578 /nfs/dbraw/zinc/15/95/78/347159578.db2.gz MTCCCMBAOIKSPP-SSDOTTSWSA-N -1 0 187.195 0.202 10 0 ACAERM CC(=O)[C@@H]1CCOCCN1C(=O)[O-] 616659373 347159837 /nfs/dbraw/zinc/15/98/37/347159837.db2.gz REKOOADMOVOQCG-ZETCQYMHSA-N -1 0 187.195 0.344 10 0 ACAERM O=C([O-])N1CCOCC[C@H]1F 616658657 347159854 /nfs/dbraw/zinc/15/98/54/347159854.db2.gz IVUSVYMQDGAMDE-YFKPBYRVSA-N -1 0 163.148 0.682 10 0 ACAERM CO[C@H]1CCOCCN1C(=O)[O-] 616659282 347159888 /nfs/dbraw/zinc/15/98/88/347159888.db2.gz OZGHMOZNMYCXQX-LURJTMIESA-N -1 0 175.184 0.359 10 0 ACAERM C[C@@H]1CCOCCN1C(=O)[O-] 616659378 347159949 /nfs/dbraw/zinc/15/99/49/347159949.db2.gz RGWIOYOPXMBDSI-ZCFIWIBFSA-N -1 0 159.185 0.775 10 0 ACAERM O=C([O-])N1CCOC[C@H](F)C1 616658978 347159959 /nfs/dbraw/zinc/15/99/59/347159959.db2.gz MONNSIHJSMNMFQ-RXMQYKEDSA-N -1 0 163.148 0.335 10 0 ACAERM C[C@@H]1COCCN(C(=O)[O-])C1 616658808 347160129 /nfs/dbraw/zinc/16/01/29/347160129.db2.gz FLOBBWWEVWCAJK-LURJTMIESA-N -1 0 159.185 0.633 10 0 ACAERM C[C@H]1CCOCCN1C(=O)[O-] 616660122 347160597 /nfs/dbraw/zinc/16/05/97/347160597.db2.gz RGWIOYOPXMBDSI-LURJTMIESA-N -1 0 159.185 0.775 10 0 ACAERM CO[C@H]1COCCN(C(=O)[O-])C1 616660191 347160713 /nfs/dbraw/zinc/16/07/13/347160713.db2.gz TVSDWDDHNIYCAZ-ZCFIWIBFSA-N -1 0 175.184 0.012 10 0 ACAERM CC(=O)[C@H]1CCOCCN1C(=O)[O-] 616660120 347160740 /nfs/dbraw/zinc/16/07/40/347160740.db2.gz REKOOADMOVOQCG-SSDOTTSWSA-N -1 0 187.195 0.344 10 0 ACAERM CC(=O)[C@@H]1COCCN(C(=O)[O-])C1 616660582 347161712 /nfs/dbraw/zinc/16/17/12/347161712.db2.gz MTCCCMBAOIKSPP-ZETCQYMHSA-N -1 0 187.195 0.202 10 0 ACAERM O=C([O-])N1CCOC[C@@H](F)C1 616660542 347161805 /nfs/dbraw/zinc/16/18/05/347161805.db2.gz MONNSIHJSMNMFQ-YFKPBYRVSA-N -1 0 163.148 0.335 10 0 ACAERM O=C([O-])N1CCOC[C@H](C(F)F)C1 616660997 347162003 /nfs/dbraw/zinc/16/20/03/347162003.db2.gz YWDSTSJONOUBSS-RXMQYKEDSA-N -1 0 195.165 0.878 10 0 ACAERM O=C([O-])N1CCO[C@@H](F)CC1 616662459 347162426 /nfs/dbraw/zinc/16/24/26/347162426.db2.gz JGOZLXWSQYORBF-RXMQYKEDSA-N -1 0 163.148 0.682 10 0 ACAERM C[C@H]1CCN(C(=O)[O-])CCO1 616662410 347162454 /nfs/dbraw/zinc/16/24/54/347162454.db2.gz IGWMZADBFVJFAE-LURJTMIESA-N -1 0 159.185 0.775 10 0 ACAERM CN(C)[C@H]1CCN(C(=O)[O-])CCO1 616662106 347162484 /nfs/dbraw/zinc/16/24/84/347162484.db2.gz AJZYZMVZCMZSMS-SSDOTTSWSA-N -1 0 188.227 0.274 10 0 ACAERM O=C([O-])N1CCOC[C@@H](C(F)F)C1 616661778 347162552 /nfs/dbraw/zinc/16/25/52/347162552.db2.gz YWDSTSJONOUBSS-YFKPBYRVSA-N -1 0 195.165 0.878 10 0 ACAERM CO[C@@H]1COCCN(C(=O)[O-])C1 616661494 347162588 /nfs/dbraw/zinc/16/25/88/347162588.db2.gz TVSDWDDHNIYCAZ-LURJTMIESA-N -1 0 175.184 0.012 10 0 ACAERM CO[C@@H]1CCN(C(=O)[O-])CCO1 616663570 347163289 /nfs/dbraw/zinc/16/32/89/347163289.db2.gz LDZKDOUDFVRHAS-LURJTMIESA-N -1 0 175.184 0.359 10 0 ACAERM CC(=O)[C@H]1CCN(C(=O)[O-])CCO1 616663510 347163331 /nfs/dbraw/zinc/16/33/31/347163331.db2.gz RIUQOQAQIVNSRX-SSDOTTSWSA-N -1 0 187.195 0.344 10 0 ACAERM O=C([O-])N1CCO[C@@H](CCO)CC1 616662573 347163366 /nfs/dbraw/zinc/16/33/66/347163366.db2.gz KQUWCCFXLKUIRB-SSDOTTSWSA-N -1 0 189.211 0.138 10 0 ACAERM O=C([O-])N1CCO[C@H](F)CC1 616663462 347163392 /nfs/dbraw/zinc/16/33/92/347163392.db2.gz JGOZLXWSQYORBF-YFKPBYRVSA-N -1 0 163.148 0.682 10 0 ACAERM O=C([O-])N1CCO[C@H](CCO)CC1 616663536 347163396 /nfs/dbraw/zinc/16/33/96/347163396.db2.gz KQUWCCFXLKUIRB-ZETCQYMHSA-N -1 0 189.211 0.138 10 0 ACAERM CO[C@H]1CCN(C(=O)[O-])CCO1 616662894 347163513 /nfs/dbraw/zinc/16/35/13/347163513.db2.gz LDZKDOUDFVRHAS-ZCFIWIBFSA-N -1 0 175.184 0.359 10 0 ACAERM CN(C)[C@@H]1CCN(C(=O)[O-])CCO1 616662842 347163536 /nfs/dbraw/zinc/16/35/36/347163536.db2.gz AJZYZMVZCMZSMS-ZETCQYMHSA-N -1 0 188.227 0.274 10 0 ACAERM C[C@@H]1CCN(C(=O)[O-])CCO1 616663431 347163583 /nfs/dbraw/zinc/16/35/83/347163583.db2.gz IGWMZADBFVJFAE-ZCFIWIBFSA-N -1 0 159.185 0.775 10 0 ACAERM CC(=O)[C@@H]1CCN(C(=O)[O-])CCO1 616664657 347164082 /nfs/dbraw/zinc/16/40/82/347164082.db2.gz RIUQOQAQIVNSRX-ZETCQYMHSA-N -1 0 187.195 0.344 10 0 ACAERM O=C([O-])N1CCO[C@@H](c2conn2)C1 616678338 347167255 /nfs/dbraw/zinc/16/72/55/347167255.db2.gz YLBIXEQBANJHQN-ZCFIWIBFSA-N -1 0 199.166 0.121 10 0 ACAERM CCC(F)(F)CN=c1nn[n-]n1C 624559959 347279300 /nfs/dbraw/zinc/27/93/00/347279300.db2.gz GDWIXOPJEYIOBR-UHFFFAOYSA-N -1 0 191.185 0.089 10 0 ACAERM CC=CCNC(=O)c1cc(=O)n(C)[n-]1 629033046 347327375 /nfs/dbraw/zinc/32/73/75/347327375.db2.gz RODKYKQPTWIOTK-ONEGZZNKSA-N -1 0 195.222 0.432 10 0 ACAERM CC=CCNC(=O)c1cc(=O)n(C)[n-]1 629033042 347327574 /nfs/dbraw/zinc/32/75/74/347327574.db2.gz RODKYKQPTWIOTK-ARJAWSKDSA-N -1 0 195.222 0.432 10 0 ACAERM CC=CCNC(=O)c1[nH]nc(C)c1[O-] 629039159 347332326 /nfs/dbraw/zinc/33/23/26/347332326.db2.gz MJZYAPFMYGFBMW-ONEGZZNKSA-N -1 0 195.222 0.730 10 0 ACAERM CSc1nc(=O)n(C[C@H]2C[C@@H]2C)[n-]1 629174463 347335980 /nfs/dbraw/zinc/33/59/80/347335980.db2.gz CWJAWAQJSBWRKQ-NTSWFWBYSA-N -1 0 199.279 0.949 10 0 ACAERM CSc1nc(=O)n(C[C@H]2C[C@H]2C)[n-]1 629174466 347336512 /nfs/dbraw/zinc/33/65/12/347336512.db2.gz CWJAWAQJSBWRKQ-PHDIDXHHSA-N -1 0 199.279 0.949 10 0 ACAERM CSc1nc(=O)n(C[C@@H]2C[C@@H]2C)[n-]1 629174469 347336676 /nfs/dbraw/zinc/33/66/76/347336676.db2.gz CWJAWAQJSBWRKQ-WDSKDSINSA-N -1 0 199.279 0.949 10 0 ACAERM CSc1nc(=O)n(C[C@@H]2C[C@H]2C)[n-]1 629174467 347336784 /nfs/dbraw/zinc/33/67/84/347336784.db2.gz CWJAWAQJSBWRKQ-RITPCOANSA-N -1 0 199.279 0.949 10 0 ACAERM CN(CCC(=O)[O-])C(=O)C12CC(C1)C2 630136673 347359944 /nfs/dbraw/zinc/35/99/44/347359944.db2.gz FYJGHBBPMCXIKT-UHFFFAOYSA-N -1 0 197.234 0.720 10 0 ACAERM C[C@H](C(=O)[O-])N(C)C(=O)C12CC(C1)C2 630132834 347360058 /nfs/dbraw/zinc/36/00/58/347360058.db2.gz XHUROJGNOJJPJI-AFKSGGFBSA-N -1 0 197.234 0.718 10 0 ACAERM O=C([O-])CNC(=O)[C@H]1CCCC12CC2 630098955 347360105 /nfs/dbraw/zinc/36/01/05/347360105.db2.gz JRBLTTWLQCRSRD-SSDOTTSWSA-N -1 0 197.234 0.768 10 0 ACAERM CN(CC(=O)[O-])C(=O)C12CC(C1)C2 630099776 347360211 /nfs/dbraw/zinc/36/02/11/347360211.db2.gz NKNPOWUPVDSFLY-UHFFFAOYSA-N -1 0 183.207 0.330 10 0 ACAERM CCN(CC(=O)[O-])C(=O)C12CC(C1)C2 630128431 347360238 /nfs/dbraw/zinc/36/02/38/347360238.db2.gz MTTVNLMKDKDGNK-UHFFFAOYSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])CNC(=O)[C@@H]1CCCC12CC2 630098956 347360292 /nfs/dbraw/zinc/36/02/92/347360292.db2.gz JRBLTTWLQCRSRD-ZETCQYMHSA-N -1 0 197.234 0.768 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)[C@H]1C[C@@H]1C(=O)[O-] 630304404 347360711 /nfs/dbraw/zinc/36/07/11/347360711.db2.gz ICIFZXKTLJUNOW-JRTVQGFMSA-N -1 0 183.207 0.232 10 0 ACAERM CC(=O)N1C2CCC1(C(=O)[O-])CC2 630326312 347360734 /nfs/dbraw/zinc/36/07/34/347360734.db2.gz SZQCZVHKEZVROW-UHFFFAOYSA-N -1 0 183.207 0.615 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] 630304402 347360937 /nfs/dbraw/zinc/36/09/37/347360937.db2.gz ICIFZXKTLJUNOW-DBRKOABJSA-N -1 0 183.207 0.232 10 0 ACAERM CCCN(C)C(=O)CCc1nnn[n-]1 630852250 347372543 /nfs/dbraw/zinc/37/25/43/347372543.db2.gz PNPGANSFWUXPAT-UHFFFAOYSA-N -1 0 197.242 0.001 10 0 ACAERM Cn1[n-]nnc1=N[C@@H]1CCCC12CC2 631417396 347382207 /nfs/dbraw/zinc/38/22/07/347382207.db2.gz AHKUEDVTPXHEBZ-SSDOTTSWSA-N -1 0 193.254 0.377 10 0 ACAERM CCC(C)(C)CCN=c1nn[n-]n1C 631451426 347382305 /nfs/dbraw/zinc/38/23/05/347382305.db2.gz NPZCLLSGHPJCIZ-UHFFFAOYSA-N -1 0 197.286 0.870 10 0 ACAERM Cn1[n-]nnc1=N[C@H]1CCCC12CC2 631417397 347382471 /nfs/dbraw/zinc/38/24/71/347382471.db2.gz AHKUEDVTPXHEBZ-ZETCQYMHSA-N -1 0 193.254 0.377 10 0 ACAERM C[C@@H](CC1CCC1)N=c1nn[n-]n1C 631518103 347382855 /nfs/dbraw/zinc/38/28/55/347382855.db2.gz MHEVXXQDXYVFFJ-ZETCQYMHSA-N -1 0 195.270 0.623 10 0 ACAERM C[C@H](CC1CCC1)N=c1nn[n-]n1C 631518102 347383127 /nfs/dbraw/zinc/38/31/27/347383127.db2.gz MHEVXXQDXYVFFJ-SSDOTTSWSA-N -1 0 195.270 0.623 10 0 ACAERM Cn1[n-]c2c(c1=O)Cc1ccncc1-2 634583104 347414652 /nfs/dbraw/zinc/41/46/52/347414652.db2.gz LKIPQGQKUHJNHP-ZETCQYMHSA-N -1 0 187.202 0.430 10 0 ACAERM Cn1[n-]c(C[C@@H]2CCCO2)cc1=O 634583145 347414753 /nfs/dbraw/zinc/41/47/53/347414753.db2.gz MGTCGESZWQDLQW-QMMMGPOBSA-N -1 0 182.223 0.774 10 0 ACAERM Cn1[n-]c2c(c1=O)Cc1ccncc1-2 634583103 347414880 /nfs/dbraw/zinc/41/48/80/347414880.db2.gz LKIPQGQKUHJNHP-SSDOTTSWSA-N -1 0 187.202 0.430 10 0 ACAERM Cn1[n-]c(C[C@H]2CCCO2)cc1=O 634583144 347414918 /nfs/dbraw/zinc/41/49/18/347414918.db2.gz MGTCGESZWQDLQW-MRVPVSSYSA-N -1 0 182.223 0.774 10 0 ACAERM Cn1[n-]c2c(c1=O)C(C)(C)OC2 634583231 347415047 /nfs/dbraw/zinc/41/50/47/347415047.db2.gz OMLPJAFAHYCOSQ-LURJTMIESA-N -1 0 168.196 0.239 10 0 ACAERM Cn1[n-]c2c(c1=O)C(C)(C)OC2 634583232 347415084 /nfs/dbraw/zinc/41/50/84/347415084.db2.gz OMLPJAFAHYCOSQ-ZCFIWIBFSA-N -1 0 168.196 0.239 10 0 ACAERM CCn1[n-]c2c(c1=O)CSCC2 634584367 347415554 /nfs/dbraw/zinc/41/55/54/347415554.db2.gz ADWNYMYLDNTHML-ZCFIWIBFSA-N -1 0 184.264 0.958 10 0 ACAERM CCn1[n-]c(-c2ccn(C)n2)cc1=O 634584413 347415825 /nfs/dbraw/zinc/41/58/25/347415825.db2.gz BIOXRUCZTRLYRB-UHFFFAOYSA-N -1 0 192.222 0.376 10 0 ACAERM CCn1[n-]c(-c2cn(C)cn2)cc1=O 634584569 347415855 /nfs/dbraw/zinc/41/58/55/347415855.db2.gz GMCXKIJWDAUPON-UHFFFAOYSA-N -1 0 192.222 0.376 10 0 ACAERM CCn1[n-]c2c(c1=O)CSCC2 634584366 347415876 /nfs/dbraw/zinc/41/58/76/347415876.db2.gz ADWNYMYLDNTHML-LURJTMIESA-N -1 0 184.264 0.958 10 0 ACAERM CCn1[n-]c2c(c1=O)C(C)(C)OC2 634584816 347416615 /nfs/dbraw/zinc/41/66/15/347416615.db2.gz NQPINJFREAIIIT-SSDOTTSWSA-N -1 0 182.223 0.630 10 0 ACAERM CCn1[n-]c2c(c1=O)C(C)(C)OC2 634584817 347416738 /nfs/dbraw/zinc/41/67/38/347416738.db2.gz NQPINJFREAIIIT-ZETCQYMHSA-N -1 0 182.223 0.630 10 0 ACAERM CC1(c2cc(=O)n(CCO)[n-]2)CC1 634584798 347416673 /nfs/dbraw/zinc/41/66/73/347416673.db2.gz NDVZOTIXBSZLBI-UHFFFAOYSA-N -1 0 182.223 0.367 10 0 ACAERM Cc1[n-]n(C(C)C)c(=O)c1CCO 634594789 347417787 /nfs/dbraw/zinc/41/77/87/347417787.db2.gz HIULJEJENCBMJT-QMMMGPOBSA-N -1 0 184.239 0.612 10 0 ACAERM Cc1[n-]n(C(C)C)c(=O)c1CCO 634594788 347418172 /nfs/dbraw/zinc/41/81/72/347418172.db2.gz HIULJEJENCBMJT-MRVPVSSYSA-N -1 0 184.239 0.612 10 0 ACAERM COCCn1[n-]c(C(C)C)cc1=O 634596449 347419010 /nfs/dbraw/zinc/41/90/10/347419010.db2.gz GVMVOGLUDSFVPU-UHFFFAOYSA-N -1 0 184.239 0.877 10 0 ACAERM C[C@@H](CO)n1[n-]c(C2(C)CC2)cc1=O 634617164 347421084 /nfs/dbraw/zinc/42/10/84/347421084.db2.gz HSLOFYBXJSTRCV-ZETCQYMHSA-N -1 0 196.250 0.756 10 0 ACAERM C[C@H](CO)n1[n-]c(C2(C)CC2)cc1=O 634617163 347421137 /nfs/dbraw/zinc/42/11/37/347421137.db2.gz HSLOFYBXJSTRCV-SSDOTTSWSA-N -1 0 196.250 0.756 10 0 ACAERM Cc1[n-]n([C@H](C)CO)c(=O)c1C 634617032 347421165 /nfs/dbraw/zinc/42/11/65/347421165.db2.gz DLRDRHTZFAVSNF-PHDIDXHHSA-N -1 0 170.212 0.221 10 0 ACAERM Cc1[n-]n([C@H](C)CO)c(=O)c1C 634617033 347421272 /nfs/dbraw/zinc/42/12/72/347421272.db2.gz DLRDRHTZFAVSNF-RITPCOANSA-N -1 0 170.212 0.221 10 0 ACAERM C[C@H](O)Cn1[n-]c(C2(C)CC2)cc1=O 634613158 347421383 /nfs/dbraw/zinc/42/13/83/347421383.db2.gz QURVQSARDKJKJM-ZETCQYMHSA-N -1 0 196.250 0.756 10 0 ACAERM C[C@@H](O)Cn1[n-]c(C2(C)CC2)cc1=O 634613157 347421398 /nfs/dbraw/zinc/42/13/98/347421398.db2.gz QURVQSARDKJKJM-SSDOTTSWSA-N -1 0 196.250 0.756 10 0 ACAERM Cc1[n-]n([C@@H](C)CO)c(=O)c1C 634617034 347421429 /nfs/dbraw/zinc/42/14/29/347421429.db2.gz DLRDRHTZFAVSNF-WDSKDSINSA-N -1 0 170.212 0.221 10 0 ACAERM CC1(C)OCc2[n-]n(C3CC3)c(=O)c21 634618363 347421841 /nfs/dbraw/zinc/42/18/41/347421841.db2.gz OPBOXRFHPQWHFH-MRVPVSSYSA-N -1 0 194.234 0.772 10 0 ACAERM CC1(C)OCc2[n-]n(C3CC3)c(=O)c21 634618364 347421964 /nfs/dbraw/zinc/42/19/64/347421964.db2.gz OPBOXRFHPQWHFH-QMMMGPOBSA-N -1 0 194.234 0.772 10 0 ACAERM COCCc1cc(=O)n(C2CC2)[n-]1 634617965 347422122 /nfs/dbraw/zinc/42/21/22/347422122.db2.gz CCDZJHJXFMBPBV-UHFFFAOYSA-N -1 0 182.223 0.774 10 0 ACAERM Cc1[n-]n(-c2cnn(C)c2)c(=O)c1C 634623511 347422726 /nfs/dbraw/zinc/42/27/26/347422726.db2.gz HXMPUHKIIGQCSI-LURJTMIESA-N -1 0 192.222 0.779 10 0 ACAERM Cc1[n-]n(-c2cnn(C)c2)c(=O)c1C 634623512 347422755 /nfs/dbraw/zinc/42/27/55/347422755.db2.gz HXMPUHKIIGQCSI-ZCFIWIBFSA-N -1 0 192.222 0.779 10 0 ACAERM COCc1cc(=O)n(CC(F)F)[n-]1 634622362 347422839 /nfs/dbraw/zinc/42/28/39/347422839.db2.gz CBTWJSHPEUGXBX-UHFFFAOYSA-N -1 0 192.165 0.486 10 0 ACAERM CCc1cc(=O)n(-c2cncnc2)[n-]1 634627611 347424651 /nfs/dbraw/zinc/42/46/51/347424651.db2.gz GTJXFDIZRKVYGN-UHFFFAOYSA-N -1 0 190.206 0.979 10 0 ACAERM COCc1cc(=O)n(C23CC(C2)C3)[n-]1 634625822 347424873 /nfs/dbraw/zinc/42/48/73/347424873.db2.gz ORGWGDPOYGZNKP-UHFFFAOYSA-N -1 0 194.234 0.774 10 0 ACAERM CCc1cc(=O)n(-c2cnnn2C)[n-]1 634630914 347425134 /nfs/dbraw/zinc/42/51/34/347425134.db2.gz HIAJRGUWXOLNMY-UHFFFAOYSA-N -1 0 193.210 0.318 10 0 ACAERM CNC(=O)C(C)(C)CCC(=O)[O-] 634913765 347429090 /nfs/dbraw/zinc/42/90/90/347429090.db2.gz BKNUNBBWNLDVOE-UHFFFAOYSA-N -1 0 173.212 0.623 10 0 ACAERM CNC(=O)CC1(CC(=O)[O-])CCC1 634913918 347429097 /nfs/dbraw/zinc/42/90/97/347429097.db2.gz HCPOVDHHIGNAIG-UHFFFAOYSA-N -1 0 185.223 0.768 10 0 ACAERM Cc1nc(=N[C@H]2C[C@@](C)(O)C2)s[n-]1 642296160 347592565 /nfs/dbraw/zinc/59/25/65/347592565.db2.gz NTKBBJCMDRZMKT-WRXNHJIOSA-N -1 0 199.279 0.594 10 0 ACAERM O=c1cc(CO)oc2cc([O-])ccc12 23985 351268340 /nfs/dbraw/zinc/26/83/40/351268340.db2.gz JDADHEKMRZBYDI-UHFFFAOYSA-N -1 0 192.170 0.991 10 0 ACAERM O=S(=O)([O-])c1ccc(O)cc1O 1542934 351287108 /nfs/dbraw/zinc/28/71/08/351287108.db2.gz GPULXEIKKFAUAW-UHFFFAOYSA-N -1 0 190.176 0.345 10 0 in-vitro ACAERM CCSCc1c[nH]c(=O)[nH]c1=O 1607380 351289815 /nfs/dbraw/zinc/28/98/15/351289815.db2.gz OBJVUGWTTIGEIY-UHFFFAOYSA-N -1 0 186.236 0.316 10 0 ACAERM CC(C)C[P@@](=O)([O-])O 2025539 351302517 /nfs/dbraw/zinc/30/25/17/351302517.db2.gz HAEFDDOAYBQRGK-UHFFFAOYSA-N -1 0 138.103 0.820 10 0 ACAERM C[C@@H]1CCCN(C(=O)/C=C/C(=O)[O-])C1 3394322 351318065 /nfs/dbraw/zinc/31/80/65/351318065.db2.gz MUGVIRKRXMKLES-WTSVBCDHSA-N -1 0 197.234 0.886 10 0 ACAERM O=[S@]1C=S([O-])c2ccccc21 4473220 351329186 /nfs/dbraw/zinc/32/91/86/351329186.db2.gz REUUXAHTSJZXFA-GHMZBOCLSA-N -1 0 186.257 0.873 10 0 ACAERM CCC(=O)c1nc[n-]c1C(=O)OC 5397139 351343470 /nfs/dbraw/zinc/34/34/70/351343470.db2.gz VPKPEOCRZHLYKA-UHFFFAOYSA-N -1 0 182.179 0.789 10 0 ACAERM O=P([O-])([O-])C[NH+]1CCCCC1 5382552 351343847 /nfs/dbraw/zinc/34/38/47/351343847.db2.gz OZBGLFSPJGUBOK-UHFFFAOYSA-N -1 0 179.156 0.608 10 0 ACAERM CCOc1ccn(C)c(=O)c1C(=O)[O-] 13550484 351371398 /nfs/dbraw/zinc/37/13/98/351371398.db2.gz XMYSNEBHVNDQDB-UHFFFAOYSA-N -1 0 197.190 0.482 10 0 ACAERM CCn1ccc(OC)c(C(=O)[O-])c1=O 13550188 351370868 /nfs/dbraw/zinc/37/08/68/351370868.db2.gz VBYFJLHMUCXDST-UHFFFAOYSA-N -1 0 197.190 0.575 10 0 ACAERM CCS(=O)(=O)[N-]c1cnccn1 14253175 351372379 /nfs/dbraw/zinc/37/23/79/351372379.db2.gz ZEONLKKKCVOJOW-UHFFFAOYSA-N -1 0 187.224 0.238 10 0 ACAERM O=C([O-])C[C@H]1c2cocc2[C@H](O)[C@@H]1O 14658688 351375497 /nfs/dbraw/zinc/37/54/97/351375497.db2.gz DTHUVZQMVMVXNB-LVSIQRNOSA-N -1 0 198.174 0.246 10 0 biogenic,in-vitro ACAERM CC[C@@H](C)[C@H](NC(=O)OC)C(=O)[O-] 19815965 351395332 /nfs/dbraw/zinc/39/53/32/351395332.db2.gz LVKROKMNCYTCHK-RITPCOANSA-N -1 0 189.211 0.842 10 0 ACAERM CC[C@@H](C)[C@@H](NC(=O)OC)C(=O)[O-] 19815962 351395918 /nfs/dbraw/zinc/39/59/18/351395918.db2.gz LVKROKMNCYTCHK-PHDIDXHHSA-N -1 0 189.211 0.842 10 0 ACAERM O=[P@]([O-])(O)[C@H](O)c1cccnc1 26276986 351418305 /nfs/dbraw/zinc/41/83/05/351418305.db2.gz MACCAGQSGQFPRR-LURJTMIESA-N -1 0 189.107 0.250 10 0 ACAERM O=[P@]([O-])(O)[C@@H](O)c1cccnc1 26276980 351418369 /nfs/dbraw/zinc/41/83/69/351418369.db2.gz MACCAGQSGQFPRR-ZCFIWIBFSA-N -1 0 189.107 0.250 10 0 ACAERM CCOc1cnn(CC)c1C(=O)[O-] 26422142 351418410 /nfs/dbraw/zinc/41/84/10/351418410.db2.gz MUZUAEKWJSVLQA-UHFFFAOYSA-N -1 0 184.195 1.000 10 0 ACAERM CCOCc1n[n-]c(=S)o1 26515598 351419101 /nfs/dbraw/zinc/41/91/01/351419101.db2.gz SCESGCBHGFRWSB-UHFFFAOYSA-N -1 0 160.198 0.895 10 0 ACAERM CCO[C@H]1[C@@H](C)[C@@H]1C(=O)[O-] 32629427 351428465 /nfs/dbraw/zinc/42/84/65/351428465.db2.gz ZAXPZTIUHQVFKE-ZLUOBGJFSA-N -1 0 144.170 0.742 10 0 ACAERM CCO[C@@H]1[C@@H](C(=O)[O-])[C@H]1C 32629431 351428841 /nfs/dbraw/zinc/42/88/41/351428841.db2.gz ZAXPZTIUHQVFKE-SRQIZXRXSA-N -1 0 144.170 0.742 10 0 ACAERM CC(C)(Cn1ccc(=O)cc1)C(=O)[O-] 33509334 351430949 /nfs/dbraw/zinc/43/09/49/351430949.db2.gz JEBCWMXLRKAJSH-UHFFFAOYSA-N -1 0 195.218 0.959 10 0 ACAERM O=S(=O)([O-])c1ccc[nH]1 33608312 351431282 /nfs/dbraw/zinc/43/12/82/351431282.db2.gz KKQCQCXUVZBOCL-UHFFFAOYSA-N -1 0 147.155 0.261 10 0 ACAERM O=c1ccoc2c(CO)c([O-])ccc12 33835727 351432912 /nfs/dbraw/zinc/43/29/12/351432912.db2.gz YHPZNOCRGSDVDJ-UHFFFAOYSA-N -1 0 192.170 0.991 10 0 ACAERM CC(C)CS(=O)(=O)[O-] 34065279 351434017 /nfs/dbraw/zinc/43/40/17/351434017.db2.gz FKOZPUORKCHONH-UHFFFAOYSA-N -1 0 138.188 0.530 10 0 ACAERM O=S(=O)([O-])C1CC1 34179230 351436055 /nfs/dbraw/zinc/43/60/55/351436055.db2.gz DLTBAYKGXREKMW-UHFFFAOYSA-N -1 0 122.145 0.037 10 0 ACAERM CC(C)C[C@H](C)N1C(=O)[N-]C(=O)C1=O 34186644 351436855 /nfs/dbraw/zinc/43/68/55/351436855.db2.gz SMHAATMNFCTEOO-LURJTMIESA-N -1 0 198.222 0.499 10 0 ACAERM CC(C)C[C@@H](C)N1C(=O)[N-]C(=O)C1=O 34186643 351436912 /nfs/dbraw/zinc/43/69/12/351436912.db2.gz SMHAATMNFCTEOO-ZCFIWIBFSA-N -1 0 198.222 0.499 10 0 ACAERM Cc1cn2cc(C(=O)[O-])nc2cn1 34413767 351439599 /nfs/dbraw/zinc/43/95/99/351439599.db2.gz KENGYTNARRJVIB-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CCO[C@H](C)OCC(=O)[O-] 34412772 351440073 /nfs/dbraw/zinc/44/00/73/351440073.db2.gz LETZXJNAKVFQFC-YFKPBYRVSA-N -1 0 148.158 0.470 10 0 ACAERM O=C([O-])[C@@H](O)COc1ccccc1 34455089 351441389 /nfs/dbraw/zinc/44/13/89/351441389.db2.gz LFXFALZEDWJECS-QMMMGPOBSA-N -1 0 182.175 0.511 10 0 ACAERM Nc1cc(N)cc(S(=O)(=O)[O-])c1 34568139 351442571 /nfs/dbraw/zinc/44/25/71/351442571.db2.gz NSWDWUHBMOIGOA-UHFFFAOYSA-N -1 0 188.208 0.098 10 0 ACAERM O=Cc1cc(C=O)[nH]n1 34557653 351442596 /nfs/dbraw/zinc/44/25/96/351442596.db2.gz XVFLZXZCXWMSFU-UHFFFAOYSA-N -1 0 124.099 0.035 10 0 ACAERM CC[C@@H](C(=O)[O-])N1C(=O)C=C(C)C1=O 35410870 351450784 /nfs/dbraw/zinc/45/07/84/351450784.db2.gz LQXICQTXHHJMKL-LURJTMIESA-N -1 0 197.190 0.165 10 0 ACAERM CC[C@@H](C(=O)[O-])N1C(=O)CCCC1=O 35410874 351451283 /nfs/dbraw/zinc/45/12/83/351451283.db2.gz ZKXLSUCCZCJEKM-LURJTMIESA-N -1 0 199.206 0.389 10 0 ACAERM CC(C)C[C@H]1CNC(=O)[C@@H]1C(=O)[O-] 35837282 351454135 /nfs/dbraw/zinc/45/41/35/351454135.db2.gz VOPQXWXHHIIKRZ-NKWVEPMBSA-N -1 0 185.223 0.479 10 0 ACAERM CC(C)C[C@@H]1CNC(=O)[C@@H]1C(=O)[O-] 35837281 351454141 /nfs/dbraw/zinc/45/41/41/351454141.db2.gz VOPQXWXHHIIKRZ-RNFRBKRXSA-N -1 0 185.223 0.479 10 0 ACAERM CC(C)C[C@@H]1CNC(=O)[C@H]1C(=O)[O-] 35837283 351454299 /nfs/dbraw/zinc/45/42/99/351454299.db2.gz VOPQXWXHHIIKRZ-RQJHMYQMSA-N -1 0 185.223 0.479 10 0 ACAERM O=S(=O)([N-]c1cn[nH]c1)C(F)F 35764765 351454698 /nfs/dbraw/zinc/45/46/98/351454698.db2.gz NVCWIRDEEVLQKK-UHFFFAOYSA-N -1 0 197.166 0.374 10 0 ACAERM C[C@@H]1CC[C@@](O)(C(=O)[O-])C1 36896199 351460108 /nfs/dbraw/zinc/46/01/08/351460108.db2.gz NXWMIGTZFKNLIT-VDTYLAMSSA-N -1 0 144.170 0.622 10 0 ACAERM S=c1[n-]nnn1CC1CCC1 37181040 351464291 /nfs/dbraw/zinc/46/42/91/351464291.db2.gz WMIBBRDLUYEVCH-UHFFFAOYSA-N -1 0 170.241 0.762 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CCOC[C@@H]1C 37374535 351466453 /nfs/dbraw/zinc/46/64/53/351466453.db2.gz UKRPHXBIPNDJPF-YUMQZZPRSA-N -1 0 187.239 0.570 10 0 ACAERM C[C@@H]1CCCN1C(=O)NCC(=O)[O-] 37912501 351475589 /nfs/dbraw/zinc/47/55/89/351475589.db2.gz JUZJVDJATDHYEM-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM CC[C@@H](C(=O)[O-])N1C(=O)C[C@H](C)C1=O 38051866 351477902 /nfs/dbraw/zinc/47/79/02/351477902.db2.gz DLORPKLOXFCXSZ-WDSKDSINSA-N -1 0 199.206 0.245 10 0 ACAERM CC(C)=C[C@H](O)C(=O)[O-] 38220157 351479919 /nfs/dbraw/zinc/47/99/19/351479919.db2.gz ZTQAUTFFPBSHFN-YFKPBYRVSA-N -1 0 130.143 0.398 10 0 ACAERM O=C1N=C2N=CN=C2C(=S)[N-]1 38545483 351482499 /nfs/dbraw/zinc/48/24/99/351482499.db2.gz QGSBSCKVHZPICI-UHFFFAOYSA-N -1 0 166.165 0.123 10 0 ACAERM O=S(=O)([O-])[C@@H](O)CC1CCCC1 38636638 351483200 /nfs/dbraw/zinc/48/32/00/351483200.db2.gz XCPHMZDSAZSTRR-SSDOTTSWSA-N -1 0 194.252 0.773 10 0 ACAERM O=S(=O)([O-])[C@H](O)CC1CCCC1 38636635 351483257 /nfs/dbraw/zinc/48/32/57/351483257.db2.gz XCPHMZDSAZSTRR-ZETCQYMHSA-N -1 0 194.252 0.773 10 0 ACAERM O=S(=O)([O-])c1cc[nH]c1 38845683 351483322 /nfs/dbraw/zinc/48/33/22/351483322.db2.gz GSRNKRUJQAFELZ-UHFFFAOYSA-N -1 0 147.155 0.261 10 0 ACAERM CCSc1ncc(OC)c(=O)[n-]1 38889870 351484400 /nfs/dbraw/zinc/48/44/00/351484400.db2.gz NGAWZVYNUUHVJQ-UHFFFAOYSA-N -1 0 186.236 0.891 10 0 ACAERM OCc1ccncc1[S-] 39054193 351486249 /nfs/dbraw/zinc/48/62/49/351486249.db2.gz GQSMESDOZUWEBT-UHFFFAOYSA-N -1 0 141.195 0.863 10 0 ACAERM OCc1nc(=S)s[n-]1 39061742 351486861 /nfs/dbraw/zinc/48/68/61/351486861.db2.gz UPAPYYRWJRBLDV-UHFFFAOYSA-N -1 0 148.212 0.319 10 0 ACAERM C[C@@H]1S[C@@H](C(=O)[O-])CC1=O 39066957 351487660 /nfs/dbraw/zinc/48/76/60/351487660.db2.gz GGYOOAUIBHYUIU-WVZVXSGGSA-N -1 0 160.194 0.534 10 0 ACAERM C[C@@H]1N=C(C(=O)[O-])CS1 39065752 351487711 /nfs/dbraw/zinc/48/77/11/351487711.db2.gz ZLIIRNPLAXTDEB-GSVOUGTGSA-N -1 0 145.183 0.605 10 0 ACAERM C[C@@H](O)c1ncccc1C(=O)[O-] 39072090 351487768 /nfs/dbraw/zinc/48/77/68/351487768.db2.gz VTNMPYLZOCKDOJ-RXMQYKEDSA-N -1 0 167.164 0.833 10 0 ACAERM C[C@@H]1S[C@H](C(=O)[O-])CC1=O 39066961 351487875 /nfs/dbraw/zinc/48/78/75/351487875.db2.gz GGYOOAUIBHYUIU-UCORVYFPSA-N -1 0 160.194 0.534 10 0 ACAERM S=C([S-])N1CCC1 39078033 351489046 /nfs/dbraw/zinc/48/90/46/351489046.db2.gz KVZOYVKWNISXMG-UHFFFAOYSA-N -1 0 133.241 0.907 10 0 ACAERM c1cc2s[nH]nc-2n1 39095383 351491238 /nfs/dbraw/zinc/49/12/38/351491238.db2.gz RZZFVKWGGPNTIW-UHFFFAOYSA-N -1 0 125.156 0.971 10 0 ACAERM [O-]c1cncc(CO)c1Cl 39125641 351494565 /nfs/dbraw/zinc/49/45/65/351494565.db2.gz NWVOETRDOGSXFP-UHFFFAOYSA-N -1 0 159.572 0.933 10 0 ACAERM c1cn2ncc3[n-]cnc(n1)c32 39133739 351494928 /nfs/dbraw/zinc/49/49/28/351494928.db2.gz IDXDPWWIBCFXMR-UHFFFAOYSA-N -1 0 159.152 0.606 10 0 ACAERM [O-]c1cnn2c(O)cccc12 39133898 351494947 /nfs/dbraw/zinc/49/49/47/351494947.db2.gz GQUIRBFHFHGCSY-UHFFFAOYSA-N -1 0 150.137 0.746 10 0 ACAERM C[C@@H]1[N-]C(=S)SC1=O 39134775 351495709 /nfs/dbraw/zinc/49/57/09/351495709.db2.gz SQTTWLPPUBDNGZ-REOHCLBHSA-N -1 0 147.224 0.523 10 0 ACAERM O=c1cc([O-])nc(-c2ccco2)[nH]1 39188554 351496605 /nfs/dbraw/zinc/49/66/05/351496605.db2.gz BTVLIKJDLVDFOL-UHFFFAOYSA-N -1 0 178.147 0.736 10 0 ACAERM [S-]c1n[nH+][n-]c2ncnc1-2 39188602 351497131 /nfs/dbraw/zinc/49/71/31/351497131.db2.gz BQDJCKWRQSQTOE-UHFFFAOYSA-N -1 0 153.170 0.037 10 0 ACAERM CCOc1n[n-]c(=S)n1C 39225347 351499089 /nfs/dbraw/zinc/49/90/89/351499089.db2.gz AINBVLRORWOATL-UHFFFAOYSA-N -1 0 159.214 0.876 10 0 ACAERM O=[P@@]([O-])(O)Cc1ccncc1 39275105 351499747 /nfs/dbraw/zinc/49/97/47/351499747.db2.gz FMAPICFMLRVVSP-UHFFFAOYSA-N -1 0 173.108 0.759 10 0 in-vitro ACAERM C[C@H](C(=O)[O-])C1(C)OCCO1 39391872 351502295 /nfs/dbraw/zinc/50/22/95/351502295.db2.gz RJPHPYUDCGLISA-RXMQYKEDSA-N -1 0 160.169 0.470 10 0 ACAERM C[C@@H](C(=O)[O-])C1(C)OCCO1 39391871 351502389 /nfs/dbraw/zinc/50/23/89/351502389.db2.gz RJPHPYUDCGLISA-YFKPBYRVSA-N -1 0 160.169 0.470 10 0 ACAERM S=C1[N-]NC(=C2C=NN=C2)O1 40538824 351507442 /nfs/dbraw/zinc/50/74/42/351507442.db2.gz XYGJEJGAAOFOGX-UHFFFAOYSA-N -1 0 168.181 0.748 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1ccncc1 40733812 351510055 /nfs/dbraw/zinc/51/00/55/351510055.db2.gz BDJGTPITNGZBLT-QMMMGPOBSA-N -1 0 167.164 0.374 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1cccc(O)c1 40733775 351510494 /nfs/dbraw/zinc/51/04/94/351510494.db2.gz VZDMECBNNHZAIL-VIFPVBQESA-N -1 0 182.175 0.684 10 0 ACAERM CC(C)(Nc1ccncn1)C(=O)[O-] 40910999 351511534 /nfs/dbraw/zinc/51/15/34/351511534.db2.gz LPTJAYWELRCPLG-UHFFFAOYSA-N -1 0 181.195 0.752 10 0 ACAERM CC(C)(Nc1ncccn1)C(=O)[O-] 40911166 351511622 /nfs/dbraw/zinc/51/16/22/351511622.db2.gz FQWKQQZDFUQRHQ-UHFFFAOYSA-N -1 0 181.195 0.752 10 0 ACAERM CC(C)(NC(=O)NC1CC1)C(=O)[O-] 40911666 351512723 /nfs/dbraw/zinc/51/27/23/351512723.db2.gz LSBVLTSQJOIOND-UHFFFAOYSA-N -1 0 186.211 0.311 10 0 ACAERM CC[C@@H](C(=O)[O-])[S@@](=O)CC 40957595 351512894 /nfs/dbraw/zinc/51/28/94/351512894.db2.gz WRZKDHRLDPKARN-XUOSJQGZSA-N -1 0 164.226 0.618 10 0 ACAERM CC[C@@H](C(=O)[O-])[S@](=O)CC 40957600 351512927 /nfs/dbraw/zinc/51/29/27/351512927.db2.gz WRZKDHRLDPKARN-RRAGMBSWSA-N -1 0 164.226 0.618 10 0 ACAERM CC[C@@H](C)N1N=C(C(=O)[O-])CCC1=O 40930710 351512991 /nfs/dbraw/zinc/51/29/91/351512991.db2.gz OGQTZSVJVHIGAU-ZCFIWIBFSA-N -1 0 198.222 0.848 10 0 ACAERM CC[C@@H](C(=O)[O-])[S@@](C)=O 40960434 351513520 /nfs/dbraw/zinc/51/35/20/351513520.db2.gz RDVCMWVJFCGIBP-IGJIYHIXSA-N -1 0 150.199 0.228 10 0 ACAERM CC[C@@H](C(=O)[O-])[S@](C)=O 40960428 351513601 /nfs/dbraw/zinc/51/36/01/351513601.db2.gz RDVCMWVJFCGIBP-AJAUBTJJSA-N -1 0 150.199 0.228 10 0 ACAERM C[C@@H]1CCCC[C@@]1(NC=O)C(=O)[O-] 41038062 351513982 /nfs/dbraw/zinc/51/39/82/351513982.db2.gz KCHYBLXJRGWPAS-APPZFPTMSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H]1CCC[C@](NC=O)(C(=O)[O-])C1 41034704 351514727 /nfs/dbraw/zinc/51/47/27/351514727.db2.gz GSHFVOGQGAUQEE-VXNVDRBHSA-N -1 0 185.223 0.766 10 0 ACAERM CC[C@@H](C(=O)[O-])n1nc(C)nc1C 41042359 351514841 /nfs/dbraw/zinc/51/48/41/351514841.db2.gz BTDLHPTYDXAWNC-ZETCQYMHSA-N -1 0 183.211 0.931 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CCCOC1=O 41054579 351516072 /nfs/dbraw/zinc/51/60/72/351516072.db2.gz QPKBWFQBDCAAAB-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM C[C@@H](Sc1cnn(C)c1)C(=O)[O-] 42302375 351521227 /nfs/dbraw/zinc/52/12/27/351521227.db2.gz LNVJDWYURJQTSH-RXMQYKEDSA-N -1 0 186.236 0.985 10 0 ACAERM CC[C@@H](C(C)C)N1C(=O)[N-]C(=O)C1=O 42592490 351523846 /nfs/dbraw/zinc/52/38/46/351523846.db2.gz KQWSCXWYSYOKOW-LURJTMIESA-N -1 0 198.222 0.499 10 0 ACAERM CC[C@@H](C(=O)[O-])N1CCCNC1=O 43323393 351527801 /nfs/dbraw/zinc/52/78/01/351527801.db2.gz XEVGWNCTSAHNCM-LURJTMIESA-N -1 0 186.211 0.265 10 0 ACAERM CC[C@@H](C(=O)[O-])n1nc(C)ccc1=O 45823764 351544148 /nfs/dbraw/zinc/54/41/48/351544148.db2.gz GIFSQRISLRNQTJ-ZETCQYMHSA-N -1 0 196.206 0.587 10 0 ACAERM [O-]c1cc(=S)[nH]c2[nH]cnc12 45821164 351544397 /nfs/dbraw/zinc/54/43/97/351544397.db2.gz SZBALSMVMXLLFO-UHFFFAOYSA-N -1 0 167.193 0.904 10 0 ACAERM O=P([O-])([O-])C[NH+]1CCCC1 49474000 351546894 /nfs/dbraw/zinc/54/68/94/351546894.db2.gz YAFLJROWBPJGIE-UHFFFAOYSA-N -1 0 165.129 0.217 10 0 ACAERM C[C@@H]1CCN(C(=O)CC(=O)[O-])C1 50919033 351554902 /nfs/dbraw/zinc/55/49/02/351554902.db2.gz HEFZEGXYOJCEIL-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM C[C@@H]1CCCN1C(=O)CC(=O)[O-] 50914027 351555787 /nfs/dbraw/zinc/55/57/87/351555787.db2.gz FWHCQGOVLDMLPM-ZCFIWIBFSA-N -1 0 171.196 0.472 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])[C@H](C)CC(=O)N1C 51602697 351557558 /nfs/dbraw/zinc/55/75/58/351557558.db2.gz XYTAUSZWLSHATG-GKROBHDKSA-N -1 0 185.223 0.574 10 0 ACAERM C[C@@H]1CC(=O)N(C)[C@H](C)[C@@H]1C(=O)[O-] 51602693 351557568 /nfs/dbraw/zinc/55/75/68/351557568.db2.gz XYTAUSZWLSHATG-ATRFCDNQSA-N -1 0 185.223 0.574 10 0 ACAERM S=c1[n-]nnn1C1CCC1 52212176 351564944 /nfs/dbraw/zinc/56/49/44/351564944.db2.gz FOIREIFZEPSTJT-UHFFFAOYSA-N -1 0 156.214 0.687 10 0 ACAERM C[C@@H]1C[C@H]1N1C[C@H](C(=O)[O-])CC1=O 52268042 351564957 /nfs/dbraw/zinc/56/49/57/351564957.db2.gz LIWZPPUBZCKIAR-FSDSQADBSA-N -1 0 183.207 0.328 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)C1(C(=O)[O-])CCC1 52298849 351567395 /nfs/dbraw/zinc/56/73/95/351567395.db2.gz RYNBSFYFVSUXDA-RQJHMYQMSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)C1(C(=O)[O-])CCC1 52298853 351567786 /nfs/dbraw/zinc/56/77/86/351567786.db2.gz RYNBSFYFVSUXDA-RNFRBKRXSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)C1(C(=O)[O-])CC1 52298862 351568041 /nfs/dbraw/zinc/56/80/41/351568041.db2.gz IJIUALLRORLGDQ-PHDIDXHHSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@@H]1C[C@@H]1Nc1nccnc1C(=O)[O-] 54528804 351573585 /nfs/dbraw/zinc/57/35/85/351573585.db2.gz OYTUWEYRTHRLBQ-RITPCOANSA-N -1 0 193.206 0.995 10 0 ACAERM CCS(=O)(=O)C(C)(C)C(=O)[O-] 58253731 351579568 /nfs/dbraw/zinc/57/95/68/351579568.db2.gz AYQAGUZXCPJYEF-UHFFFAOYSA-N -1 0 180.225 0.284 10 0 ACAERM C[C@@H]1CC[C@H](O)[C@@H]1C(=O)[O-] 60267164 351582843 /nfs/dbraw/zinc/58/28/43/351582843.db2.gz LBQGTZDAZGISHI-NGJCXOISSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1C[C@@](O)(C(=O)[O-])CCO1 69898215 351600740 /nfs/dbraw/zinc/60/07/40/351600740.db2.gz MWIHKGZDJNRTEY-IYSWYEEDSA-N -1 0 160.169 0.001 10 0 ACAERM O=c1ccnc(Br)[n-]1 72192169 351614812 /nfs/dbraw/zinc/61/48/12/351614812.db2.gz PCXCYBRMVAQGAJ-UHFFFAOYSA-N -1 0 174.985 0.945 10 0 ACAERM O=c1ccc(F)c(F)[n-]1 72231224 351617773 /nfs/dbraw/zinc/61/77/73/351617773.db2.gz VKLJZMCRWFJVGG-UHFFFAOYSA-N -1 0 131.081 0.653 10 0 ACAERM O=c1[n-]nc2[nH]c3ccccc3n12 72416468 351619826 /nfs/dbraw/zinc/61/98/26/351619826.db2.gz KTWMSBXRHWMDDR-UHFFFAOYSA-N -1 0 174.163 0.916 10 0 ACAERM CCSC[C@@H](NC(C)=O)C(=O)[O-] 77270129 351626515 /nfs/dbraw/zinc/62/65/15/351626515.db2.gz BSVHABSINROVJJ-ZCFIWIBFSA-N -1 0 191.252 0.329 10 0 in-vitro ACAERM O=S(=O)([O-])c1cccc2[nH]cnc12 82114234 351634223 /nfs/dbraw/zinc/63/42/23/351634223.db2.gz MMMJAUDBAQQKPT-UHFFFAOYSA-N -1 0 198.203 0.810 10 0 ACAERM C[C@@H]1OC[C@@H]1CC(=O)[O-] 83428617 351645451 /nfs/dbraw/zinc/64/54/51/351645451.db2.gz VORXDZUKCOQWJO-WHFBIAKZSA-N -1 0 130.143 0.496 10 0 ACAERM C[C@@H]1OC[C@H]1CC(=O)[O-] 83428615 351645807 /nfs/dbraw/zinc/64/58/07/351645807.db2.gz VORXDZUKCOQWJO-CRCLSJGQSA-N -1 0 130.143 0.496 10 0 ACAERM O=c1[nH]c(=S)[n-]c2c[nH]nc12 89211850 351664055 /nfs/dbraw/zinc/66/40/55/351664055.db2.gz SJGKZZUXXYLQMQ-UHFFFAOYSA-N -1 0 168.181 0.721 10 0 ACAERM O=c1[nH][n-]c2nc[nH]c(=S)c12 89222503 351664182 /nfs/dbraw/zinc/66/41/82/351664182.db2.gz ATXYCBQIWWYDOX-UHFFFAOYSA-N -1 0 168.181 0.347 10 0 ACAERM C[C@@](O)(C(=O)[O-])C(=O)c1ccccc1 91368686 351666031 /nfs/dbraw/zinc/66/60/31/351666031.db2.gz QDKWGDGOZFRLGA-JTQLQIEISA-N -1 0 194.186 0.705 10 0 ACAERM CC[C@@H](C(=O)[O-])c1nc[nH]n1 95079496 351667859 /nfs/dbraw/zinc/66/78/59/351667859.db2.gz CWPPFGCQHSERBR-SCSAIBSYSA-N -1 0 155.157 0.383 10 0 ACAERM O=c1[nH]c2[n-][nH]c(=O)c2s1 95931522 351676452 /nfs/dbraw/zinc/67/64/52/351676452.db2.gz NLLMOPXKGVQMLH-UHFFFAOYSA-N -1 0 157.154 0.018 10 0 ACAERM C[C@@H]1O[C@@H]([C@@H](C)O)C[C@@H]1C(=O)[O-] 95943603 351677608 /nfs/dbraw/zinc/67/76/08/351677608.db2.gz KNZVIVWRQOLUAU-JRTVQGFMSA-N -1 0 174.196 0.245 10 0 ACAERM C[C@@H]1O[C@@H]([C@@H](C)O)C[C@H]1C(=O)[O-] 95943598 351677637 /nfs/dbraw/zinc/67/76/37/351677637.db2.gz KNZVIVWRQOLUAU-XZBKPIIZSA-N -1 0 174.196 0.245 10 0 ACAERM C[C@@H](OC(F)(F)F)C(=O)[O-] 96308540 351680480 /nfs/dbraw/zinc/68/04/80/351680480.db2.gz DTDBPQYWQLGLLH-UWTATZPHSA-N -1 0 158.075 0.996 10 0 ACAERM C[C@@H](Oc1cccnn1)C(=O)[O-] 114822541 351724126 /nfs/dbraw/zinc/72/41/26/351724126.db2.gz OAKRLCCDYPOBPW-RXMQYKEDSA-N -1 0 168.152 0.329 10 0 ACAERM CC(C)C(=O)[C@@H](C)C(=O)[O-] 100446351 351696891 /nfs/dbraw/zinc/69/68/91/351696891.db2.gz QGTXEPHEZSFCGU-RXMQYKEDSA-N -1 0 144.170 0.932 10 0 ACAERM CC(C)(Cn1cnnc1)C(=O)[O-] 167980071 351769203 /nfs/dbraw/zinc/76/92/03/351769203.db2.gz IIJHAGOVISLSRA-UHFFFAOYSA-N -1 0 169.184 0.389 10 0 ACAERM O=c1cc([O-])n(O)c2ncccc12 106855146 351717442 /nfs/dbraw/zinc/71/74/42/351717442.db2.gz DDXRSYGJRTYAHV-UHFFFAOYSA-N -1 0 178.147 0.339 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCCC(=O)N1 108289346 351721125 /nfs/dbraw/zinc/72/11/25/351721125.db2.gz NKZZNINGDPBLQH-QMMMGPOBSA-N -1 0 171.196 0.520 10 0 ACAERM O=c1cc(C(F)F)[n-]n1CCO 116396530 351724903 /nfs/dbraw/zinc/72/49/03/351724903.db2.gz RSFFLQLBMQXBLH-UHFFFAOYSA-N -1 0 178.138 0.519 10 0 ACAERM O=c1cn[n-]c(-c2ccccn2)n1 135773055 351740642 /nfs/dbraw/zinc/74/06/42/351740642.db2.gz ICDKTZGUBOYWQA-UHFFFAOYSA-N -1 0 174.163 0.227 10 0 ACAERM O=Cc1[nH][n-]c2cc(=O)ccc1-2 138352755 351742649 /nfs/dbraw/zinc/74/26/49/351742649.db2.gz UYQDVPVIYDYFGZ-UHFFFAOYSA-N -1 0 162.148 0.620 10 0 in-vitro ACAERM O=C1[N-]C(=O)[C@@H](c2nccs2)O1 138365329 351742933 /nfs/dbraw/zinc/74/29/33/351742933.db2.gz WMUNOSXSZVBNRM-VKHMYHEASA-N -1 0 184.176 0.451 10 0 ACAERM O=Cc1[n-][nH]c2cccc(=O)c1-2 138352576 351743052 /nfs/dbraw/zinc/74/30/52/351743052.db2.gz QCEUDGADOZGTFB-UHFFFAOYSA-N -1 0 162.148 0.620 10 0 in-vitro ACAERM O=C([O-])[C@@H]1CCO[C@@H]1[C@@H]1CCCO1 149515406 351748955 /nfs/dbraw/zinc/74/89/55/351748955.db2.gz UFTNKXOJMKCBPX-CSMHCCOUSA-N -1 0 186.207 0.655 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@H]1[C@H]1CCCO1 149515618 351749075 /nfs/dbraw/zinc/74/90/75/351749075.db2.gz UFTNKXOJMKCBPX-BWZBUEFSSA-N -1 0 186.207 0.655 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@H]1[C@@H]1CCCO1 149515821 351749284 /nfs/dbraw/zinc/74/92/84/351749284.db2.gz UFTNKXOJMKCBPX-GJMOJQLCSA-N -1 0 186.207 0.655 10 0 ACAERM O=Cc1cccc(-c2n[n-]c(=O)o2)c1 150159929 351749663 /nfs/dbraw/zinc/74/96/63/351749663.db2.gz ZBNAJLVTLKONIY-UHFFFAOYSA-N -1 0 190.158 0.842 10 0 ACAERM COc1c(C(=O)[O-])ccc(N)c1N 163889609 351763777 /nfs/dbraw/zinc/76/37/77/351763777.db2.gz DLCPOTRAGFBXGB-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM O=C([O-])c1coc(=S)[nH]1 165933740 351766731 /nfs/dbraw/zinc/76/67/31/351766731.db2.gz XGANAEOLUPAYQS-UHFFFAOYSA-N -1 0 145.139 0.662 10 0 ACAERM COc1c(NC2(C)CC2)nc[nH]c1=O 165937009 351766999 /nfs/dbraw/zinc/76/69/99/351766999.db2.gz SNBNKOWHWAIQQG-UHFFFAOYSA-N -1 0 195.222 0.743 10 0 ACAERM CC1(Nc2nc[nH]c(=O)c2N)CC1 165936243 351767003 /nfs/dbraw/zinc/76/70/03/351767003.db2.gz DHBPZXBIVXTSGQ-UHFFFAOYSA-N -1 0 180.211 0.317 10 0 ACAERM CC1(Nc2cc(=O)[nH]cn2)CC1 165936005 351767010 /nfs/dbraw/zinc/76/70/10/351767010.db2.gz SPHXYIRHQIIERY-UHFFFAOYSA-N -1 0 165.196 0.734 10 0 ACAERM CC1(Nc2nc[nH]c(=O)c2N)CCC1 165937567 351767018 /nfs/dbraw/zinc/76/70/18/351767018.db2.gz XHERJQJYXAOLFW-UHFFFAOYSA-N -1 0 194.238 0.707 10 0 ACAERM O=c1c([O-])c(Cc2ccccc2)c1=O 196437617 351776353 /nfs/dbraw/zinc/77/63/53/351776353.db2.gz PWJLGDRJYFGBQS-UHFFFAOYSA-N -1 0 188.182 0.579 10 0 ACAERM C[C@H](NO)[C@H](C)C(=O)[O-] 235512195 351816178 /nfs/dbraw/zinc/81/61/78/351816178.db2.gz XZGZDFVUUHAOJV-IMJSIDKUSA-N -1 0 133.147 0.074 10 0 ACAERM O=C1OCC([O-])=C1F 199407775 351779260 /nfs/dbraw/zinc/77/92/60/351779260.db2.gz BUJSGFRRLXWRTI-UHFFFAOYSA-N -1 0 118.063 0.282 10 0 ACAERM C=CC(=O)N(CC)[C@@H](C)C(=O)[O-] 199491142 351779328 /nfs/dbraw/zinc/77/93/28/351779328.db2.gz FOUQVLURIFQTOH-LURJTMIESA-N -1 0 171.196 0.494 10 0 ACAERM NC(=O)N1CCC[C@@H](C(=O)[O-])CC1 216002124 351786937 /nfs/dbraw/zinc/78/69/37/351786937.db2.gz DOWUHIWUMNDNQZ-ZCFIWIBFSA-N -1 0 186.211 0.252 10 0 ACAERM NC(=O)N1CCC[C@H](C(=O)[O-])CC1 216002077 351787169 /nfs/dbraw/zinc/78/71/69/351787169.db2.gz DOWUHIWUMNDNQZ-LURJTMIESA-N -1 0 186.211 0.252 10 0 ACAERM O=C([O-])c1cnc(-c2cnco2)cn1 220106542 351791851 /nfs/dbraw/zinc/79/18/51/351791851.db2.gz AWEJUVKHFBPNIS-UHFFFAOYSA-N -1 0 191.146 0.830 10 0 ACAERM Cn1c(C(=O)[O-])nc2cncnc21 222222012 351793455 /nfs/dbraw/zinc/79/34/55/351793455.db2.gz VHJIIZISDQLNKE-UHFFFAOYSA-N -1 0 178.151 0.062 10 0 ACAERM O=C([O-])c1ccnc(CNCCF)c1 223529211 351795579 /nfs/dbraw/zinc/79/55/79/351795579.db2.gz OTYNVKWFEFAALJ-UHFFFAOYSA-N -1 0 198.197 0.839 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])C1CC1 235511826 351816315 /nfs/dbraw/zinc/81/63/15/351816315.db2.gz ZXIOUIHISZHNLF-OVCGOVNKSA-N -1 0 155.197 0.973 10 0 ACAERM C[C@H](NO)[C@@H](C)C(=O)[O-] 235512179 351816714 /nfs/dbraw/zinc/81/67/14/351816714.db2.gz XZGZDFVUUHAOJV-DMTCNVIQSA-N -1 0 133.147 0.074 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])C1CCOCC1 235511893 351816759 /nfs/dbraw/zinc/81/67/59/351816759.db2.gz KLKAAEZFIOPHBW-NCJLJLRUSA-N -1 0 199.250 0.989 10 0 ACAERM Cc1cc(=O)c(-c2n[n-]c(=O)o2)c[nH]1 235899221 351818139 /nfs/dbraw/zinc/81/81/39/351818139.db2.gz OATLEWIACOVELE-UHFFFAOYSA-N -1 0 193.162 0.027 10 0 ACAERM CCOc1nc(=O)[n-]c(=S)[nH]1 238262582 351819478 /nfs/dbraw/zinc/81/94/78/351819478.db2.gz YATXRYGJIVZGGF-UHFFFAOYSA-N -1 0 173.197 0.226 10 0 in-vitro ACAERM CCOc1cc(C(=O)[O-])no1 238261744 351819561 /nfs/dbraw/zinc/81/95/61/351819561.db2.gz KHNYLXKXFUTGOG-UHFFFAOYSA-N -1 0 157.125 0.772 10 0 ACAERM COc1cnc(F)cc1CC(=O)[O-] 238409074 351821386 /nfs/dbraw/zinc/82/13/86/351821386.db2.gz YDFBJNAAYJMARR-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM Cc1cc[nH]c(=O)c1CC(=O)[O-] 238472013 351822070 /nfs/dbraw/zinc/82/20/70/351822070.db2.gz UEJZMKLGPWOTAE-UHFFFAOYSA-N -1 0 167.164 0.723 10 0 ACAERM O=[P@]([O-])(O)C1(O)CCCC1 238638180 351823166 /nfs/dbraw/zinc/82/31/66/351823166.db2.gz DLGGZJKVOZWUNF-UHFFFAOYSA-N -1 0 166.113 0.427 10 0 ACAERM O=C([O-])Cc1[nH]c(=O)ccc1F 238615275 351823273 /nfs/dbraw/zinc/82/32/73/351823273.db2.gz MYHTXVVWFKZOFU-UHFFFAOYSA-N -1 0 171.127 0.553 10 0 ACAERM O=CN[C@H]1CC[C@@H](C(=O)[O-])CC1 238662365 351823863 /nfs/dbraw/zinc/82/38/63/351823863.db2.gz XYIFJJIJBKIVNO-LJGSYFOKSA-N -1 0 171.196 0.376 10 0 ACAERM O=C([O-])c1nc2c(s1)CCOC2 238679756 351823892 /nfs/dbraw/zinc/82/38/92/351823892.db2.gz IJYQDNZZOMKWBE-UHFFFAOYSA-N -1 0 185.204 0.914 10 0 ACAERM Cc1nc2cc[n-]n2c(=O)c1CCO 253497013 351846003 /nfs/dbraw/zinc/84/60/03/351846003.db2.gz XTLPTRRFRTZXHV-UHFFFAOYSA-N -1 0 193.206 0.278 10 0 ACAERM Cc1nnc(C(C)(C)C(=O)[O-])nc1C 257810572 351850575 /nfs/dbraw/zinc/85/05/75/351850575.db2.gz ANGBXWICHDKORC-UHFFFAOYSA-N -1 0 195.222 0.851 10 0 ACAERM CC1(C)CN(CC(=O)[O-])C(=O)O1 257811129 351850685 /nfs/dbraw/zinc/85/06/85/351850685.db2.gz AWAWCHZKWBSVCQ-UHFFFAOYSA-N -1 0 173.168 0.302 10 0 ACAERM CCc1nn2c(c1C(=O)[O-])NCCC2 257846092 351852879 /nfs/dbraw/zinc/85/28/79/351852879.db2.gz CZPVTDQCAMFWLV-UHFFFAOYSA-N -1 0 195.222 0.959 10 0 ACAERM O=C([O-])c1cc(CN2CCC2)ccn1 257873642 351853491 /nfs/dbraw/zinc/85/34/91/351853491.db2.gz UCTAIQHCCSHWMS-UHFFFAOYSA-N -1 0 192.218 0.986 10 0 ACAERM O=C([O-])c1coc(C[C@@H]2CCOC2)n1 257893454 351853969 /nfs/dbraw/zinc/85/39/69/351853969.db2.gz BEXZDAFBCKPBCC-LURJTMIESA-N -1 0 197.190 0.952 10 0 ACAERM O=C([O-])c1coc(C[C@H]2CCOC2)n1 257893455 351854360 /nfs/dbraw/zinc/85/43/60/351854360.db2.gz BEXZDAFBCKPBCC-ZCFIWIBFSA-N -1 0 197.190 0.952 10 0 ACAERM O=C([O-])C1(N2CCCCC2)COC1 257981378 351856903 /nfs/dbraw/zinc/85/69/03/351856903.db2.gz ZSISOKUCDFNQAK-UHFFFAOYSA-N -1 0 185.223 0.326 10 0 ACAERM O=c1nc([C@H]2CCSC2)[n-]o1 258124558 351859457 /nfs/dbraw/zinc/85/94/57/351859457.db2.gz UHBWHVLHBCACMZ-BYPYZUCNSA-N -1 0 172.209 0.996 10 0 ACAERM O=c1nc([C@@H]2CCSC2)[n-]o1 258124559 351859539 /nfs/dbraw/zinc/85/95/39/351859539.db2.gz UHBWHVLHBCACMZ-SCSAIBSYSA-N -1 0 172.209 0.996 10 0 ACAERM O=C([O-])C(=O)c1cccc2c1OCC2 258157937 351859795 /nfs/dbraw/zinc/85/97/95/351859795.db2.gz USOQVBAKVGZNEE-UHFFFAOYSA-N -1 0 192.170 0.889 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2c(c1)OCC2 258192080 351860275 /nfs/dbraw/zinc/86/02/75/351860275.db2.gz XOQYUKTZGIXLIQ-VIFPVBQESA-N -1 0 194.186 0.740 10 0 ACAERM CCn1nc(C)c([C@@H](O)C(=O)[O-])c1C 258176308 351860378 /nfs/dbraw/zinc/86/03/78/351860378.db2.gz UQSZOLGWDDJCSO-MRVPVSSYSA-N -1 0 198.222 0.638 10 0 ACAERM CCn1nc(C)c([C@H](O)C(=O)[O-])c1C 258176310 351860608 /nfs/dbraw/zinc/86/06/08/351860608.db2.gz UQSZOLGWDDJCSO-QMMMGPOBSA-N -1 0 198.222 0.638 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2c(c1)OCC2 258192078 351860615 /nfs/dbraw/zinc/86/06/15/351860615.db2.gz XOQYUKTZGIXLIQ-SECBINFHSA-N -1 0 194.186 0.740 10 0 ACAERM Cn1ncc([O-])c1Cl 258380102 351861302 /nfs/dbraw/zinc/86/13/02/351861302.db2.gz HGCHMNBAHKJTGT-UHFFFAOYSA-N -1 0 132.550 0.779 10 0 ACAERM CCc1c(C)c(C(=O)[O-])nn1C 258528303 351863648 /nfs/dbraw/zinc/86/36/48/351863648.db2.gz NCTPEFKGICPSLP-UHFFFAOYSA-N -1 0 168.196 0.989 10 0 ACAERM O=C([O-])[C@H](F)C1CSC1 258539297 351863688 /nfs/dbraw/zinc/86/36/88/351863688.db2.gz OIYQJKAMRFWZTG-SCSAIBSYSA-N -1 0 150.174 0.772 10 0 ACAERM CC(C)(C(=O)[O-])c1cn[nH]c1 258537457 351863751 /nfs/dbraw/zinc/86/37/51/351863751.db2.gz OBHNSVULCNGRFF-UHFFFAOYSA-N -1 0 154.169 0.772 10 0 ACAERM O=C([O-])[C@@H](F)C1CSC1 258539295 351863795 /nfs/dbraw/zinc/86/37/95/351863795.db2.gz OIYQJKAMRFWZTG-BYPYZUCNSA-N -1 0 150.174 0.772 10 0 ACAERM COC1(C(=O)[O-])CSC1 258576581 351864609 /nfs/dbraw/zinc/86/46/09/351864609.db2.gz RYXWOHXKWJRGQX-UHFFFAOYSA-N -1 0 148.183 0.203 10 0 ACAERM CC(C)(C(=O)[O-])c1ncccn1 258599826 351864911 /nfs/dbraw/zinc/86/49/11/351864911.db2.gz UWCWRLOOZCKLNN-UHFFFAOYSA-N -1 0 166.180 0.839 10 0 ACAERM CCN(C)c1nc(C)ncc1C(=O)[O-] 258858013 351868235 /nfs/dbraw/zinc/86/82/35/351868235.db2.gz QLTZADDWRSJJEP-UHFFFAOYSA-N -1 0 195.222 0.939 10 0 ACAERM Cc1ccnc(C2(C(=O)[O-])CC2)n1 259021389 351869077 /nfs/dbraw/zinc/86/90/77/351869077.db2.gz GFMNEPDWFOFLLK-UHFFFAOYSA-N -1 0 178.191 0.901 10 0 ACAERM O=C([O-])/C=C/C(=O)C1CCC1 259124286 351869641 /nfs/dbraw/zinc/86/96/41/351869641.db2.gz IXBNGSROIUWADA-SNAWJCMRSA-N -1 0 154.165 0.996 10 0 ACAERM O=C([O-])C1(c2ncccn2)CCC1 259174013 351870443 /nfs/dbraw/zinc/87/04/43/351870443.db2.gz LFHZQXPMQPXKNY-UHFFFAOYSA-N -1 0 178.191 0.983 10 0 ACAERM O=C([O-])C1CC(N2CCCC2=O)C1 259332180 351872688 /nfs/dbraw/zinc/87/26/88/351872688.db2.gz RQLPNAOOQYREEG-UHFFFAOYSA-N -1 0 183.207 0.472 10 0 ACAERM O=C([O-])c1cncc(N2CCC2)n1 259368321 351873461 /nfs/dbraw/zinc/87/34/61/351873461.db2.gz GLCWGJINOFEEEP-UHFFFAOYSA-N -1 0 179.179 0.385 10 0 ACAERM O=C([O-])c1cn[nH]c(=S)c1 259378550 351873591 /nfs/dbraw/zinc/87/35/91/351873591.db2.gz HBRRYMVPEDUCHV-UHFFFAOYSA-N -1 0 156.166 0.464 10 0 ACAERM CSc1cc(C(=O)[O-])cnn1 259472217 351875383 /nfs/dbraw/zinc/87/53/83/351875383.db2.gz NXRNQKIDNYBJHL-UHFFFAOYSA-N -1 0 170.193 0.897 10 0 ACAERM CC(C)OC1(C(=O)[O-])CSC1 259548716 351876335 /nfs/dbraw/zinc/87/63/35/351876335.db2.gz CJTWDADADROOSG-UHFFFAOYSA-N -1 0 176.237 0.982 10 0 ACAERM O=C([O-])C1(O)CC[NH+](C2CC2)CC1 259599429 351876850 /nfs/dbraw/zinc/87/68/50/351876850.db2.gz DBTCLQZAFMVFCN-UHFFFAOYSA-N -1 0 185.223 0.060 10 0 ACAERM O=C([O-])c1nc([C@@H]2CCCO2)no1 259620197 351876947 /nfs/dbraw/zinc/87/69/47/351876947.db2.gz FDFIEODNQROLRI-BYPYZUCNSA-N -1 0 184.151 0.619 10 0 ACAERM O=C([O-])c1nc([C@H]2CCCO2)no1 259620201 351876952 /nfs/dbraw/zinc/87/69/52/351876952.db2.gz FDFIEODNQROLRI-SCSAIBSYSA-N -1 0 184.151 0.619 10 0 ACAERM O=C([O-])c1cnc([C@H]2CCOC2)o1 259712406 351878607 /nfs/dbraw/zinc/87/86/07/351878607.db2.gz LGCQTHUGXNKGRI-YFKPBYRVSA-N -1 0 183.163 0.877 10 0 ACAERM O=C([O-])[C@@]1(O)CCCSCC1 259738053 351878682 /nfs/dbraw/zinc/87/86/82/351878682.db2.gz NCVHSZOEVPFVJO-SSDOTTSWSA-N -1 0 176.237 0.719 10 0 ACAERM O=C([O-])[C@]1(O)CCCSCC1 259738054 351878716 /nfs/dbraw/zinc/87/87/16/351878716.db2.gz NCVHSZOEVPFVJO-ZETCQYMHSA-N -1 0 176.237 0.719 10 0 ACAERM O=C([O-])c1cnc([C@@H]2CCOC2)o1 259712404 351878808 /nfs/dbraw/zinc/87/88/08/351878808.db2.gz LGCQTHUGXNKGRI-RXMQYKEDSA-N -1 0 183.163 0.877 10 0 ACAERM CC1(c2nnc(C(=O)[O-])o2)CC1 259723851 351878841 /nfs/dbraw/zinc/87/88/41/351878841.db2.gz MBUGFMIOHUZHNN-UHFFFAOYSA-N -1 0 168.152 0.819 10 0 ACAERM O=C([O-])c1ccnc(N2CCC2)c1 259761093 351879580 /nfs/dbraw/zinc/87/95/80/351879580.db2.gz PBBMHMPMQXAQAI-UHFFFAOYSA-N -1 0 178.191 0.990 10 0 ACAERM CCOC1(C(=O)[O-])CSC1 259779645 351879714 /nfs/dbraw/zinc/87/97/14/351879714.db2.gz QJWNRYGUZOATKB-UHFFFAOYSA-N -1 0 162.210 0.593 10 0 ACAERM CC(C)OC1(C(=O)[O-])COC1 259799946 351879848 /nfs/dbraw/zinc/87/98/48/351879848.db2.gz RUMMGVWXMFCBTD-UHFFFAOYSA-N -1 0 160.169 0.265 10 0 ACAERM N#CCC1(C(=O)[O-])CCOCC1 260292503 351885031 /nfs/dbraw/zinc/88/50/31/351885031.db2.gz CJGMJYQACWWSEL-UHFFFAOYSA-N -1 0 169.180 0.781 10 0 ACAERM N#C[C@@H](CC(F)F)C(=O)[O-] 261197828 351890183 /nfs/dbraw/zinc/89/01/83/351890183.db2.gz VCKUBIHBABRVSV-GSVOUGTGSA-N -1 0 149.096 0.866 10 0 ACAERM N#C[C@H](CC(F)F)C(=O)[O-] 261197829 351890215 /nfs/dbraw/zinc/89/02/15/351890215.db2.gz VCKUBIHBABRVSV-VKHMYHEASA-N -1 0 149.096 0.866 10 0 ACAERM N#C[C@@H](CCF)C(=O)[O-] 261188610 351890250 /nfs/dbraw/zinc/89/02/50/351890250.db2.gz MXJKSBFGJFYSDM-SCSAIBSYSA-N -1 0 131.106 0.570 10 0 ACAERM N#C[C@H](CCF)C(=O)[O-] 261188608 351890613 /nfs/dbraw/zinc/89/06/13/351890613.db2.gz MXJKSBFGJFYSDM-BYPYZUCNSA-N -1 0 131.106 0.570 10 0 ACAERM N#CC[C@]1(C(=O)[O-])CCCOC1 261333572 351891496 /nfs/dbraw/zinc/89/14/96/351891496.db2.gz XOOOWSYDLNJVHD-MRVPVSSYSA-N -1 0 169.180 0.781 10 0 ACAERM N#CC[C@@]1(C(=O)[O-])CCOC1 261331531 351891497 /nfs/dbraw/zinc/89/14/97/351891497.db2.gz VHWZBMGIWJUFLR-SSDOTTSWSA-N -1 0 155.153 0.391 10 0 ACAERM N#CC[C@]1(C(=O)[O-])CCOC1 261331532 351891540 /nfs/dbraw/zinc/89/15/40/351891540.db2.gz VHWZBMGIWJUFLR-ZETCQYMHSA-N -1 0 155.153 0.391 10 0 ACAERM N#CC[C@@]1(C(=O)[O-])CCCOC1 261333573 351891548 /nfs/dbraw/zinc/89/15/48/351891548.db2.gz XOOOWSYDLNJVHD-QMMMGPOBSA-N -1 0 169.180 0.781 10 0 ACAERM COc1ncnc(C(=O)[O-])c1F 306708799 351957395 /nfs/dbraw/zinc/95/73/95/351957395.db2.gz TZVXLXQBWRZBHT-UHFFFAOYSA-N -1 0 172.115 0.323 10 0 ACAERM CNc1cc(C(=O)[O-])nc(Cl)n1 306740101 351960233 /nfs/dbraw/zinc/96/02/33/351960233.db2.gz BNNRWAQYIPAAMF-UHFFFAOYSA-N -1 0 187.586 0.870 10 0 ACAERM CCSc1n[nH]c(=O)[n-]1 306757691 351962727 /nfs/dbraw/zinc/96/27/27/351962727.db2.gz SNGGXENRPPKZSS-UHFFFAOYSA-N -1 0 145.187 0.622 10 0 ACAERM O=C([O-])[C@@H]1CCCO[C@@H]1c1cc[nH]n1 306888900 351972235 /nfs/dbraw/zinc/97/22/35/351972235.db2.gz SICFKMISRLQNQB-SVRRBLITSA-N -1 0 196.206 0.962 10 0 ACAERM O=C([O-])[C@H]1CCCO[C@@H]1c1cc[nH]n1 306888901 351972279 /nfs/dbraw/zinc/97/22/79/351972279.db2.gz SICFKMISRLQNQB-XPUUQOCRSA-N -1 0 196.206 0.962 10 0 ACAERM O=C([O-])[C@H]1CCCO[C@H]1c1cc[nH]n1 306888899 351972308 /nfs/dbraw/zinc/97/23/08/351972308.db2.gz SICFKMISRLQNQB-POYBYMJQSA-N -1 0 196.206 0.962 10 0 ACAERM C[C@@H](O)C[N-]C(=O)C(F)(F)Cl 306928775 351975506 /nfs/dbraw/zinc/97/55/06/351975506.db2.gz ZHFKMQUTLUYLAM-GSVOUGTGSA-N -1 0 187.573 0.315 10 0 ACAERM Nc1ccnc(Cl)c1CC(=O)[O-] 307640348 352028028 /nfs/dbraw/zinc/02/80/28/352028028.db2.gz FOVHJZTUHLMIRH-UHFFFAOYSA-N -1 0 186.598 0.944 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)C1CC(C(=O)[O-])C1 307705124 352034048 /nfs/dbraw/zinc/03/40/48/352034048.db2.gz XWAMXMYOISTMHV-LFHVAVFRSA-N -1 0 197.234 0.622 10 0 ACAERM C=CCNC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] 308397039 352050388 /nfs/dbraw/zinc/05/03/88/352050388.db2.gz FNWGPCQMHORVCW-RQJHMYQMSA-N -1 0 183.207 0.399 10 0 ACAERM C=C(CC)CNC(=O)[C@@H]1C[C@H]1C(=O)[O-] 313496036 352054598 /nfs/dbraw/zinc/05/45/98/352054598.db2.gz YGYVEPHVMSFWBH-HTQZYQBOSA-N -1 0 197.234 0.790 10 0 ACAERM C=C(CC)CNC(=O)[C@H]1C[C@@H]1C(=O)[O-] 313496040 352054932 /nfs/dbraw/zinc/05/49/32/352054932.db2.gz YGYVEPHVMSFWBH-YUMQZZPRSA-N -1 0 197.234 0.790 10 0 ACAERM CCC1(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 379708407 352153303 /nfs/dbraw/zinc/15/33/03/352153303.db2.gz FLKCJVFGLXAHNL-NKWVEPMBSA-N -1 0 197.234 0.766 10 0 ACAERM CCC1(NC(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1 379708406 352153351 /nfs/dbraw/zinc/15/33/51/352153351.db2.gz FLKCJVFGLXAHNL-BQBZGAKWSA-N -1 0 197.234 0.766 10 0 ACAERM O=C1CCC[C@]2(C(=O)[O-])CCCN12 409434240 352161652 /nfs/dbraw/zinc/16/16/52/352161652.db2.gz VSKYYRSDOPUNSG-SECBINFHSA-N -1 0 183.207 0.616 10 0 ACAERM O=C1CCC[C@@]2(C(=O)[O-])CCCN12 409434241 352161665 /nfs/dbraw/zinc/16/16/65/352161665.db2.gz VSKYYRSDOPUNSG-VIFPVBQESA-N -1 0 183.207 0.616 10 0 ACAERM CCc1nn(C)c2[nH]c(=O)cc([O-])c12 521401870 352164658 /nfs/dbraw/zinc/16/46/58/352164658.db2.gz RZXFTVWAMAIOSK-UHFFFAOYSA-N -1 0 193.206 0.942 10 0 ACAERM CCO[N-]C(=O)Cn1cncc1C 527784699 352169547 /nfs/dbraw/zinc/16/95/47/352169547.db2.gz GAQOGKWOUUVSDD-UHFFFAOYSA-N -1 0 183.211 0.259 10 0 ACAERM CC(C)c1noc(=NCC2COC2)[n-]1 528226481 352175314 /nfs/dbraw/zinc/17/53/14/352175314.db2.gz UUODYEKNKCNZTE-UHFFFAOYSA-N -1 0 197.238 0.673 10 0 ACAERM Cc1nc(=NCC2COC2)s[n-]1 528226041 352175809 /nfs/dbraw/zinc/17/58/09/352175809.db2.gz MSMFJFYEQQBSDD-UHFFFAOYSA-N -1 0 185.252 0.327 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)[O-] 530209847 352187219 /nfs/dbraw/zinc/18/72/19/352187219.db2.gz FJWISKYXBVABIQ-QMMMGPOBSA-N -1 0 187.195 0.010 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)[O-] 530209846 352187253 /nfs/dbraw/zinc/18/72/53/352187253.db2.gz FJWISKYXBVABIQ-MRVPVSSYSA-N -1 0 187.195 0.010 10 0 ACAERM CCn1[n-]c(C)c(CC(=O)OC)c1=O 536955145 352192798 /nfs/dbraw/zinc/19/27/98/352192798.db2.gz UPFUFGIKISEYSF-UHFFFAOYSA-N -1 0 198.222 0.220 10 0 ACAERM CC(=O)C=C([O-])c1ccon1 575409827 352198414 /nfs/dbraw/zinc/19/84/14/352198414.db2.gz FOBUCRAODQZFKH-UHFFFAOYSA-N -1 0 153.137 0.836 10 0 ACAERM Cc1cc(O[C@@H](C)C(=O)[O-])n[nH]1 575421767 352198424 /nfs/dbraw/zinc/19/84/24/352198424.db2.gz BFIUYYDLCKLLBO-YFKPBYRVSA-N -1 0 170.168 0.570 10 0 ACAERM Cc1cc(O[C@H](C)C(=O)[O-])n[nH]1 575421763 352198458 /nfs/dbraw/zinc/19/84/58/352198458.db2.gz BFIUYYDLCKLLBO-RXMQYKEDSA-N -1 0 170.168 0.570 10 0 ACAERM O=C([O-])COc1cc(C2CC2)[nH]n1 575422548 352199193 /nfs/dbraw/zinc/19/91/93/352199193.db2.gz HUALYAJZWZLRBL-UHFFFAOYSA-N -1 0 182.179 0.751 10 0 ACAERM O=C([O-])COc1cc(C(F)F)[nH]n1 575423782 352199511 /nfs/dbraw/zinc/19/95/11/352199511.db2.gz RIRWUMXBTATLKB-UHFFFAOYSA-N -1 0 192.121 0.811 10 0 ACAERM Cc1[nH]nc(OCC(=O)[O-])c1Cl 575423738 352199571 /nfs/dbraw/zinc/19/95/71/352199571.db2.gz QXONLVGOSOIQBQ-UHFFFAOYSA-N -1 0 190.586 0.835 10 0 ACAERM CCc1cc(OCC(=O)[O-])n[nH]1 575423838 352199593 /nfs/dbraw/zinc/19/95/93/352199593.db2.gz RSIJRYNQPRAAJB-UHFFFAOYSA-N -1 0 170.168 0.436 10 0 ACAERM C[C@H](Oc1ccn(C)n1)C(=O)[O-] 575424325 352200235 /nfs/dbraw/zinc/20/02/35/352200235.db2.gz YYWVNYUIHVWLOC-YFKPBYRVSA-N -1 0 170.168 0.272 10 0 ACAERM C[C@@H](Oc1ccn(C)n1)C(=O)[O-] 575424324 352200278 /nfs/dbraw/zinc/20/02/78/352200278.db2.gz YYWVNYUIHVWLOC-RXMQYKEDSA-N -1 0 170.168 0.272 10 0 ACAERM CC[C@@H](Oc1cc(C)[nH]n1)C(=O)[O-] 575424299 352200320 /nfs/dbraw/zinc/20/03/20/352200320.db2.gz YGRVCLAPBJXUFR-ZCFIWIBFSA-N -1 0 184.195 0.960 10 0 ACAERM CC[C@H](Oc1cc(C)[nH]n1)C(=O)[O-] 575424288 352200337 /nfs/dbraw/zinc/20/03/37/352200337.db2.gz YGRVCLAPBJXUFR-LURJTMIESA-N -1 0 184.195 0.960 10 0 ACAERM Cn1ncc(C(=O)[O-])c1C(F)(F)F 575447232 352206667 /nfs/dbraw/zinc/20/66/67/352206667.db2.gz CKCDAEGKERSMAQ-UHFFFAOYSA-N -1 0 193.104 0.622 10 0 ACAERM CC(C)c1cc(C(=O)[O-])n(C)n1 575446447 352206867 /nfs/dbraw/zinc/20/68/67/352206867.db2.gz IVEKOANIVRXNEK-UHFFFAOYSA-N -1 0 168.196 0.544 10 0 ACAERM O=C([O-])c1ccccc1 575449187 352207517 /nfs/dbraw/zinc/20/75/17/352207517.db2.gz FFPNOHRYDDAFNU-UHFFFAOYSA-N -1 0 121.115 0.927 10 0 in-vitro ACAERM FC1(F)CC(n2nn[n-]c2=S)C1 575449395 352207865 /nfs/dbraw/zinc/20/78/65/352207865.db2.gz VOQWFXGUSPTNOC-UHFFFAOYSA-N -1 0 192.194 0.932 10 0 ACAERM CN1CCC[C@@H]1c1nc(=N)s[n-]1 575449589 352208501 /nfs/dbraw/zinc/20/85/01/352208501.db2.gz DRJGQVYBZKRSNO-RXMQYKEDSA-N -1 0 184.268 0.717 10 0 ACAERM C[C@]1(C(F)F)OC(=O)[N-]C1=O 575450596 352210252 /nfs/dbraw/zinc/21/02/52/352210252.db2.gz MTAHKLYGDNZCGA-RXMQYKEDSA-N -1 0 165.095 0.277 10 0 ACAERM O=c1[n-]nc([C@]23COC[C@H]2C3)o1 575450623 352210260 /nfs/dbraw/zinc/21/02/60/352210260.db2.gz RHIYUSAXMCHFAE-CLZZGJSISA-N -1 0 168.152 0.063 10 0 ACAERM O=c1[n-]nc([C@@]23COC[C@@H]2C3)o1 575450626 352210378 /nfs/dbraw/zinc/21/03/78/352210378.db2.gz RHIYUSAXMCHFAE-FFWSUHOLSA-N -1 0 168.152 0.063 10 0 ACAERM C[C@@]1(C(F)F)OC(=O)[N-]C1=O 575450597 352210588 /nfs/dbraw/zinc/21/05/88/352210588.db2.gz MTAHKLYGDNZCGA-YFKPBYRVSA-N -1 0 165.095 0.277 10 0 ACAERM O=C([O-])C1CC(O)(c2cncs2)C1 575450845 352211908 /nfs/dbraw/zinc/21/19/08/352211908.db2.gz XYMKHSAQRLIJIR-UHFFFAOYSA-N -1 0 199.231 0.825 10 0 ACAERM O=C([O-])C1CC(N2CCOC2=O)C1 575451110 352212381 /nfs/dbraw/zinc/21/23/81/352212381.db2.gz DKNOUOOCCBTBIX-UHFFFAOYSA-N -1 0 185.179 0.302 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@@H]2CCCCO2)O1 575451033 352212437 /nfs/dbraw/zinc/21/24/37/352212437.db2.gz KPYADOQNRUXUQK-WDSKDSINSA-N -1 0 185.179 0.191 10 0 ACAERM Cc1csc(-c2cc(=O)[nH][n-]2)n1 575451122 352212553 /nfs/dbraw/zinc/21/25/53/352212553.db2.gz LMQOVNYUTNJQOG-UHFFFAOYSA-N -1 0 181.220 0.676 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@@H]2CCCCO2)O1 575451030 352212607 /nfs/dbraw/zinc/21/26/07/352212607.db2.gz KPYADOQNRUXUQK-NTSWFWBYSA-N -1 0 185.179 0.191 10 0 ACAERM N#CN1CCC[C@@H]1CC(=O)[O-] 575451102 352212659 /nfs/dbraw/zinc/21/26/59/352212659.db2.gz AGMVCOMWPCBLIW-ZCFIWIBFSA-N -1 0 154.169 0.407 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@H]2CCCCO2)O1 575451032 352212746 /nfs/dbraw/zinc/21/27/46/352212746.db2.gz KPYADOQNRUXUQK-RITPCOANSA-N -1 0 185.179 0.191 10 0 ACAERM N#CN1CCC[C@H]1CC(=O)[O-] 575451101 352212766 /nfs/dbraw/zinc/21/27/66/352212766.db2.gz AGMVCOMWPCBLIW-LURJTMIESA-N -1 0 154.169 0.407 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@H]2CCCCO2)O1 575451031 352212786 /nfs/dbraw/zinc/21/27/86/352212786.db2.gz KPYADOQNRUXUQK-PHDIDXHHSA-N -1 0 185.179 0.191 10 0 ACAERM O=c1cc(Cl)nc(CCl)[n-]1 575451134 352212804 /nfs/dbraw/zinc/21/28/04/352212804.db2.gz OLJHDCGCSAKSRC-DUXPYHPUSA-N -1 0 179.006 0.824 10 0 ACAERM Cc1cccn1Cc1nn[nH]n1 575451293 352213561 /nfs/dbraw/zinc/21/35/61/352213561.db2.gz SOKASOUCYQLZHY-UHFFFAOYSA-N -1 0 163.184 0.358 10 0 ACAERM N#CN1CC(CCC(=O)[O-])C1 575451394 352214155 /nfs/dbraw/zinc/21/41/55/352214155.db2.gz BJFYEMIQQGMHRI-UHFFFAOYSA-N -1 0 154.169 0.264 10 0 ACAERM CO[C@@H]1C[C@H]1c1n[n-]c(=O)o1 575451755 352215367 /nfs/dbraw/zinc/21/53/67/352215367.db2.gz DWRDNNXWEHIXLW-QWWZWVQMSA-N -1 0 156.141 0.278 10 0 ACAERM CO[C@@H]1C[C@@H]1c1n[n-]c(=O)o1 575451754 352215395 /nfs/dbraw/zinc/21/53/95/352215395.db2.gz DWRDNNXWEHIXLW-IUYQGCFVSA-N -1 0 156.141 0.278 10 0 ACAERM CO[C@H]1C[C@@H]1c1n[n-]c(=O)o1 575451753 352215500 /nfs/dbraw/zinc/21/55/00/352215500.db2.gz DWRDNNXWEHIXLW-IMJSIDKUSA-N -1 0 156.141 0.278 10 0 ACAERM CO[C@H]1C[C@H]1c1n[n-]c(=O)o1 575451748 352215593 /nfs/dbraw/zinc/21/55/93/352215593.db2.gz DWRDNNXWEHIXLW-DMTCNVIQSA-N -1 0 156.141 0.278 10 0 ACAERM N=c1[n-]c(C[C@H]2CC2(F)F)no1 575451861 352215984 /nfs/dbraw/zinc/21/59/84/352215984.db2.gz OXLVAJAXBWZGBZ-VKHMYHEASA-N -1 0 175.138 0.680 10 0 ACAERM N=c1[n-]c(C[C@@H]2CC2(F)F)no1 575451860 352216490 /nfs/dbraw/zinc/21/64/90/352216490.db2.gz OXLVAJAXBWZGBZ-GSVOUGTGSA-N -1 0 175.138 0.680 10 0 ACAERM O=C([O-])/C=C/NC1CC(F)(F)C1 575452046 352216964 /nfs/dbraw/zinc/21/69/64/352216964.db2.gz HSIZETJSMCQAHL-OWOJBTEDSA-N -1 0 177.150 0.972 10 0 ACAERM CSCCc1nc(=O)o[n-]1 575451945 352216921 /nfs/dbraw/zinc/21/69/21/352216921.db2.gz PWRZABSKAMZYHE-UHFFFAOYSA-N -1 0 160.198 0.268 10 0 ACAERM S=c1[n-]nnn1Cc1ccsn1 575451960 352217064 /nfs/dbraw/zinc/21/70/64/352217064.db2.gz VUUZIGAGKHZTQO-UHFFFAOYSA-N -1 0 199.264 0.467 10 0 ACAERM O=c1[n-][nH]c(=O)n1CC(F)(F)F 575453077 352218485 /nfs/dbraw/zinc/21/84/85/352218485.db2.gz KIKKCCSTFQDQHD-UHFFFAOYSA-N -1 0 183.089 0.252 10 0 ACAERM N#CN1CC=C(C(=O)[O-])CC1 575453112 352218710 /nfs/dbraw/zinc/21/87/10/352218710.db2.gz AFQGVWYTKZLLRX-UHFFFAOYSA-N -1 0 152.153 0.184 10 0 ACAERM Cn1ncc(C(=O)C(=O)[O-])c1Cl 575453122 352218736 /nfs/dbraw/zinc/21/87/36/352218736.db2.gz OZCLVUNWGAFTJM-UHFFFAOYSA-N -1 0 188.570 0.341 10 0 ACAERM Cc1nc(=O)[n-]n1-c1nccn1C 575453089 352218751 /nfs/dbraw/zinc/21/87/51/352218751.db2.gz MFAMSQKRFMGBJM-UHFFFAOYSA-N -1 0 179.183 0.015 10 0 ACAERM NC(=O)C1(C(=O)[O-])CCSCC1 575453169 352218899 /nfs/dbraw/zinc/21/88/99/352218899.db2.gz ARDWLZQJWHWDCX-UHFFFAOYSA-N -1 0 189.236 0.070 10 0 ACAERM CC1=NN(CC(=O)[O-])C(=O)C1(C)C 575453541 352220286 /nfs/dbraw/zinc/22/02/86/352220286.db2.gz HHYLRLWOOARSCG-UHFFFAOYSA-N -1 0 184.195 0.315 10 0 ACAERM O=C([O-])[C@@H](F)Cc1cc[nH]n1 575453504 352220335 /nfs/dbraw/zinc/22/03/35/352220335.db2.gz GXRQZTMDDWQEPS-YFKPBYRVSA-N -1 0 158.132 0.375 10 0 ACAERM CS[C@@]1(C(=O)[O-])CCOC1 575453516 352220460 /nfs/dbraw/zinc/22/04/60/352220460.db2.gz NLMKPLOWGZZQBH-LURJTMIESA-N -1 0 162.210 0.593 10 0 ACAERM O=C([O-])[C@H](F)Cc1cc[nH]n1 575453483 352220652 /nfs/dbraw/zinc/22/06/52/352220652.db2.gz GXRQZTMDDWQEPS-RXMQYKEDSA-N -1 0 158.132 0.375 10 0 ACAERM CS[C@]1(C(=O)[O-])CCOC1 575453533 352220823 /nfs/dbraw/zinc/22/08/23/352220823.db2.gz NLMKPLOWGZZQBH-ZCFIWIBFSA-N -1 0 162.210 0.593 10 0 ACAERM N=c1nn[n-]n1C1CC(F)(F)C1 575453690 352221068 /nfs/dbraw/zinc/22/10/68/352221068.db2.gz RPBZUBJYIBLMQA-UHFFFAOYSA-N -1 0 175.142 0.056 10 0 ACAERM O=C([O-])[C@@H](F)S[C@@H]1CCOC1 575453848 352221830 /nfs/dbraw/zinc/22/18/30/352221830.db2.gz JDMWJENQUOWDAM-UHNVWZDZSA-N -1 0 180.200 0.889 10 0 ACAERM Cc1ncnc(C(=O)[O-])c1F 575453821 352221897 /nfs/dbraw/zinc/22/18/97/352221897.db2.gz LKRBURNGQWBEJN-UHFFFAOYSA-N -1 0 156.116 0.622 10 0 ACAERM O=C([O-])[C@@H](F)S[C@H]1CCOC1 575453852 352221931 /nfs/dbraw/zinc/22/19/31/352221931.db2.gz JDMWJENQUOWDAM-WHFBIAKZSA-N -1 0 180.200 0.889 10 0 ACAERM O=C([O-])[C@H](F)S[C@@H]1CCOC1 575453842 352221984 /nfs/dbraw/zinc/22/19/84/352221984.db2.gz JDMWJENQUOWDAM-RFZPGFLSSA-N -1 0 180.200 0.889 10 0 ACAERM O=C([O-])[C@H](F)S[C@H]1CCOC1 575453795 352222044 /nfs/dbraw/zinc/22/20/44/352222044.db2.gz JDMWJENQUOWDAM-CRCLSJGQSA-N -1 0 180.200 0.889 10 0 ACAERM N#CN1CCC2(CC1)C[C@H]2C(=O)[O-] 575454294 352224145 /nfs/dbraw/zinc/22/41/45/352224145.db2.gz OBKBHVZFKJTUBF-ZETCQYMHSA-N -1 0 180.207 0.654 10 0 ACAERM N#CN1CCC2(CC1)C[C@@H]2C(=O)[O-] 575454287 352224251 /nfs/dbraw/zinc/22/42/51/352224251.db2.gz OBKBHVZFKJTUBF-SSDOTTSWSA-N -1 0 180.207 0.654 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1csnn1 575454715 352225421 /nfs/dbraw/zinc/22/54/21/352225421.db2.gz VEZAMAQOBMIUHL-OWOJBTEDSA-N -1 0 199.191 0.117 10 0 ACAERM O=C([O-])c1cnc(-c2c[nH]cn2)o1 575455876 352227683 /nfs/dbraw/zinc/22/76/83/352227683.db2.gz ZZMILFJXOKXNDM-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM N#CN[C@]1(C(=O)[O-])CCSC1 575456040 352228158 /nfs/dbraw/zinc/22/81/58/352228158.db2.gz VSCNNSRSXPLIBM-ZCFIWIBFSA-N -1 0 172.209 0.017 10 0 ACAERM N#CN[C@@]1(C(=O)[O-])CCSC1 575456039 352228492 /nfs/dbraw/zinc/22/84/92/352228492.db2.gz VSCNNSRSXPLIBM-LURJTMIESA-N -1 0 172.209 0.017 10 0 ACAERM C[C@]1(C(=O)[O-])CCCCN1C#N 575456157 352228861 /nfs/dbraw/zinc/22/88/61/352228861.db2.gz IJZQQZXJOIXNOB-MRVPVSSYSA-N -1 0 168.196 0.797 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCCN1C#N 575456158 352228955 /nfs/dbraw/zinc/22/89/55/352228955.db2.gz IJZQQZXJOIXNOB-QMMMGPOBSA-N -1 0 168.196 0.797 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1cnsc1 575456509 352230234 /nfs/dbraw/zinc/23/02/34/352230234.db2.gz XGMWQRSYIFTXHA-OWOJBTEDSA-N -1 0 198.203 0.722 10 0 ACAERM O=C([O-])[C@H]1CCc2ccc(=O)[nH]c21 575456586 352231356 /nfs/dbraw/zinc/23/13/56/352231356.db2.gz IDLOXPNOKJSAFE-LURJTMIESA-N -1 0 179.175 0.779 10 0 ACAERM O=C([O-])[C@@H]1CCc2ccc(=O)[nH]c21 575456589 352231364 /nfs/dbraw/zinc/23/13/64/352231364.db2.gz IDLOXPNOKJSAFE-ZCFIWIBFSA-N -1 0 179.175 0.779 10 0 ACAERM Cc1c[nH+]ccc1-n1cnc(=O)[n-]1 575457631 352233261 /nfs/dbraw/zinc/23/32/61/352233261.db2.gz WQCKAEAOBLBUCQ-UHFFFAOYSA-N -1 0 176.179 0.676 10 0 ACAERM CCN(C#N)C(C)(C)C(=O)[O-] 575457770 352234318 /nfs/dbraw/zinc/23/43/18/352234318.db2.gz ZDZRNNSQORLCNM-UHFFFAOYSA-N -1 0 156.185 0.653 10 0 ACAERM O=c1cc(-c2ccc(Cl)cn2)[n-][nH]1 575458118 352235567 /nfs/dbraw/zinc/23/55/67/352235567.db2.gz KSIVFIPCFNQIPW-UHFFFAOYSA-N -1 0 195.609 0.959 10 0 ACAERM O=C([O-])c1nnc(-c2cn[nH]c2)s1 575458967 352238532 /nfs/dbraw/zinc/23/85/32/352238532.db2.gz LIRKJGKRCPNADA-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM O=C([O-])c1nnc(-c2ccsn2)o1 575458937 352238595 /nfs/dbraw/zinc/23/85/95/352238595.db2.gz ZCKVRDZLAUHPCT-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM Nc1c(C(=O)[O-])sc2nnccc12 575458810 352238647 /nfs/dbraw/zinc/23/86/47/352238647.db2.gz WMUHUJINTOSDPV-UHFFFAOYSA-N -1 0 195.203 0.972 10 0 ACAERM N#CN1[C@H](C2CC2)SC[C@H]1C(=O)[O-] 575459275 352239650 /nfs/dbraw/zinc/23/96/50/352239650.db2.gz STXFCUWMSSXTJJ-BQBZGAKWSA-N -1 0 198.247 0.706 10 0 ACAERM N#CN1[C@@H](C(=O)[O-])CS[C@@H]1C1CC1 575459277 352239968 /nfs/dbraw/zinc/23/99/68/352239968.db2.gz STXFCUWMSSXTJJ-RNFRBKRXSA-N -1 0 198.247 0.706 10 0 ACAERM N#CN1[C@H](C(=O)[O-])CS[C@@H]1C1CC1 575459276 352240032 /nfs/dbraw/zinc/24/00/32/352240032.db2.gz STXFCUWMSSXTJJ-NKWVEPMBSA-N -1 0 198.247 0.706 10 0 ACAERM N#CN1[C@@H](C(=O)[O-])CS[C@H]1C1CC1 575459278 352240087 /nfs/dbraw/zinc/24/00/87/352240087.db2.gz STXFCUWMSSXTJJ-RQJHMYQMSA-N -1 0 198.247 0.706 10 0 ACAERM O=C([O-])[C@@H](O)c1cncc(Cl)c1 575459428 352240445 /nfs/dbraw/zinc/24/04/45/352240445.db2.gz JYIBUDOTGVBMPC-LURJTMIESA-N -1 0 187.582 0.853 10 0 ACAERM Cc1cc(=O)[n-]c(F)n1 575459469 352240468 /nfs/dbraw/zinc/24/04/68/352240468.db2.gz KNIXGRACMLFUBN-UHFFFAOYSA-N -1 0 128.106 0.630 10 0 ACAERM Cc1cc([N-]c2nn[nH]n2)on1 575459412 352240646 /nfs/dbraw/zinc/24/06/46/352240646.db2.gz ZTJZLBODNXFSPA-UHFFFAOYSA-N -1 0 166.144 0.240 10 0 ACAERM O=C([O-])[C@H](O)c1cncc(Cl)c1 575459429 352240786 /nfs/dbraw/zinc/24/07/86/352240786.db2.gz JYIBUDOTGVBMPC-ZCFIWIBFSA-N -1 0 187.582 0.853 10 0 ACAERM CC1(C(=O)[O-])CCN(C#N)CC1 575459494 352241372 /nfs/dbraw/zinc/24/13/72/352241372.db2.gz OIFQBYNJMCXQMH-UHFFFAOYSA-N -1 0 168.196 0.654 10 0 ACAERM CON(C)/C=C/C(=O)[O-] 575459677 352242266 /nfs/dbraw/zinc/24/22/66/352242266.db2.gz BODIRIKFHGCBKA-ONEGZZNKSA-N -1 0 131.131 0.078 10 0 ACAERM Cn1cncc1[C@@H]1CC[C@H]1C(=O)[O-] 575460468 352242789 /nfs/dbraw/zinc/24/27/89/352242789.db2.gz XTPPNBWWWWDCRW-RNFRBKRXSA-N -1 0 180.207 0.998 10 0 ACAERM Cn1cncc1[C@H]1CC[C@H]1C(=O)[O-] 575460467 352242987 /nfs/dbraw/zinc/24/29/87/352242987.db2.gz XTPPNBWWWWDCRW-NKWVEPMBSA-N -1 0 180.207 0.998 10 0 ACAERM Cc1nc(Cl)[n-]c(=NN(C)C)n1 575460397 352243211 /nfs/dbraw/zinc/24/32/11/352243211.db2.gz LBQVJRGTFDJKGQ-UHFFFAOYSA-N -1 0 187.634 0.722 10 0 ACAERM Cn1cncc1[C@H]1CC[C@@H]1C(=O)[O-] 575460466 352243322 /nfs/dbraw/zinc/24/33/22/352243322.db2.gz XTPPNBWWWWDCRW-BQBZGAKWSA-N -1 0 180.207 0.998 10 0 ACAERM O=c1nc(C[C@H]2CC2(F)F)[n-]o1 575460762 352244305 /nfs/dbraw/zinc/24/43/05/352244305.db2.gz XJHJIYCDUOIPEM-VKHMYHEASA-N -1 0 176.122 0.561 10 0 ACAERM Cc1ncc(/C=C(/N)C(=O)[O-])s1 575460712 352244456 /nfs/dbraw/zinc/24/44/56/352244456.db2.gz QKKFIAJFKBNUQY-QHHAFSJGSA-N -1 0 184.220 0.836 10 0 ACAERM Cn1c(C(=O)C(=O)[O-])cnc1Cl 575460767 352244578 /nfs/dbraw/zinc/24/45/78/352244578.db2.gz ULTDPVGHOACDET-UHFFFAOYSA-N -1 0 188.570 0.341 10 0 ACAERM O=c1nc(C[C@@H]2CC2(F)F)[n-]o1 575460758 352244634 /nfs/dbraw/zinc/24/46/34/352244634.db2.gz XJHJIYCDUOIPEM-GSVOUGTGSA-N -1 0 176.122 0.561 10 0 ACAERM O=C([O-])c1noc(-c2ccsn2)n1 575460988 352245519 /nfs/dbraw/zinc/24/55/19/352245519.db2.gz KYZRQJDLUWNRHE-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM O=C([O-])/C(F)=C\c1cn[nH]c1 575461062 352245755 /nfs/dbraw/zinc/24/57/55/352245755.db2.gz VLEGCRCCFCYRSH-ORCRQEGFSA-N -1 0 156.116 0.805 10 0 ACAERM O=C([O-])/C(F)=C/c1cn[nH]c1 575461061 352246022 /nfs/dbraw/zinc/24/60/22/352246022.db2.gz VLEGCRCCFCYRSH-KTAJNNJTSA-N -1 0 156.116 0.805 10 0 ACAERM O=c1[nH]c([O-])c(CC(F)(F)F)o1 575461256 352246553 /nfs/dbraw/zinc/24/65/53/352246553.db2.gz RPWQNHHEAQVXIR-REOHCLBHSA-N -1 0 183.085 0.574 10 0 ACAERM O=c1[nH]c([O-])c(CC(F)(F)F)o1 575461263 352246631 /nfs/dbraw/zinc/24/66/31/352246631.db2.gz RPWQNHHEAQVXIR-UWTATZPHSA-N -1 0 183.085 0.574 10 0 ACAERM CNNc1ncc(F)cc1C(=O)[O-] 575461493 352247201 /nfs/dbraw/zinc/24/72/01/352247201.db2.gz PTQGAHQLCPWJOT-UHFFFAOYSA-N -1 0 185.158 0.465 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H](O)C(=O)[O-] 575461730 352248718 /nfs/dbraw/zinc/24/87/18/352248718.db2.gz ZRCWZGPBAUXCNK-MROZADKFSA-N -1 0 130.143 0.088 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H](O)C(=O)[O-] 575461736 352248752 /nfs/dbraw/zinc/24/87/52/352248752.db2.gz ZRCWZGPBAUXCNK-WISUUJSJSA-N -1 0 130.143 0.088 10 0 ACAERM O=C([O-])C1(CCO)CC=CC1 575461801 352248835 /nfs/dbraw/zinc/24/88/35/352248835.db2.gz PRKSTWUXBIGMMI-UHFFFAOYSA-N -1 0 156.181 0.790 10 0 ACAERM C[C@@H]1C[C@H]1[C@H](O)C(=O)[O-] 575461734 352248853 /nfs/dbraw/zinc/24/88/53/352248853.db2.gz ZRCWZGPBAUXCNK-WDCZJNDASA-N -1 0 130.143 0.088 10 0 ACAERM C[C@@H]1C[C@H]1[C@@H](O)C(=O)[O-] 575461732 352248874 /nfs/dbraw/zinc/24/88/74/352248874.db2.gz ZRCWZGPBAUXCNK-UOWFLXDJSA-N -1 0 130.143 0.088 10 0 ACAERM [O-]c1cnn(C[C@@H]2COCCO2)c1 575461638 352248880 /nfs/dbraw/zinc/24/88/80/352248880.db2.gz WKSPICRIKMQKAE-MRVPVSSYSA-N -1 0 184.195 0.004 10 0 ACAERM [O-]c1cnn(C[C@H]2COCCO2)c1 575461640 352248914 /nfs/dbraw/zinc/24/89/14/352248914.db2.gz WKSPICRIKMQKAE-QMMMGPOBSA-N -1 0 184.195 0.004 10 0 ACAERM Cc1cc([N-]c2nn[nH]n2)cc[nH+]1 575461746 352248921 /nfs/dbraw/zinc/24/89/21/352248921.db2.gz VUFHWFCXBZHLQU-UHFFFAOYSA-N -1 0 176.183 0.069 10 0 ACAERM O=C([O-])[C@@H]1CC([C@H]2CCCO2)=NO1 575461885 352249527 /nfs/dbraw/zinc/24/95/27/352249527.db2.gz OTKWNWQSISBBGN-RQJHMYQMSA-N -1 0 185.179 0.395 10 0 ACAERM O=C([O-])[C@H]1CC([C@H]2CCCO2)=NO1 575461884 352249540 /nfs/dbraw/zinc/24/95/40/352249540.db2.gz OTKWNWQSISBBGN-RNFRBKRXSA-N -1 0 185.179 0.395 10 0 ACAERM O=C([O-])[C@H]1CC([C@@H]2CCCO2)=NO1 575461883 352249601 /nfs/dbraw/zinc/24/96/01/352249601.db2.gz OTKWNWQSISBBGN-NKWVEPMBSA-N -1 0 185.179 0.395 10 0 ACAERM O=C([O-])[C@@H]1CC([C@@H]2CCCO2)=NO1 575461882 352249620 /nfs/dbraw/zinc/24/96/20/352249620.db2.gz OTKWNWQSISBBGN-BQBZGAKWSA-N -1 0 185.179 0.395 10 0 ACAERM O=C([O-])CS[C@@H]1CC[C@@H]1O 575462361 352251727 /nfs/dbraw/zinc/25/17/27/352251727.db2.gz KHCWLVRNNHGFNU-CRCLSJGQSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])CS[C@H]1CC[C@H]1O 575462363 352251782 /nfs/dbraw/zinc/25/17/82/352251782.db2.gz KHCWLVRNNHGFNU-UHNVWZDZSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])CS[C@@H]1CC[C@H]1O 575462362 352251804 /nfs/dbraw/zinc/25/18/04/352251804.db2.gz KHCWLVRNNHGFNU-RFZPGFLSSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])/C=C/NCC1CSC1 575462514 352251819 /nfs/dbraw/zinc/25/18/19/352251819.db2.gz DUQPYARQIZLPRS-OWOJBTEDSA-N -1 0 173.237 0.537 10 0 ACAERM O=C([O-])CS[C@H]1CC[C@@H]1O 575462364 352251862 /nfs/dbraw/zinc/25/18/62/352251862.db2.gz KHCWLVRNNHGFNU-WHFBIAKZSA-N -1 0 162.210 0.328 10 0 ACAERM Cc1[nH]cc(NC#N)c1C(=O)[O-] 575462736 352253163 /nfs/dbraw/zinc/25/31/63/352253163.db2.gz GGQSOKRAIQBTCG-UHFFFAOYSA-N -1 0 165.152 0.914 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[C@@H]1NC#N 575462835 352253610 /nfs/dbraw/zinc/25/36/10/352253610.db2.gz VHXHRPAYVLLBAI-XPUUQOCRSA-N -1 0 168.196 0.700 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[C@@H]1NC#N 575462832 352253840 /nfs/dbraw/zinc/25/38/40/352253840.db2.gz VHXHRPAYVLLBAI-POYBYMJQSA-N -1 0 168.196 0.700 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC[C@H]1NC#N 575462828 352253796 /nfs/dbraw/zinc/25/37/96/352253796.db2.gz VHXHRPAYVLLBAI-HTRCEHHLSA-N -1 0 168.196 0.700 10 0 ACAERM C[C@]1(C(=O)[O-])CCC[C@H]1NC#N 575462833 352253855 /nfs/dbraw/zinc/25/38/55/352253855.db2.gz VHXHRPAYVLLBAI-SVRRBLITSA-N -1 0 168.196 0.700 10 0 ACAERM Cn1ccc(Cc2n[n-]c(=S)o2)n1 575463407 352254246 /nfs/dbraw/zinc/25/42/46/352254246.db2.gz ZEJQUXSEJQZOFG-UHFFFAOYSA-N -1 0 196.235 0.683 10 0 ACAERM O=C([O-])/C=C/NC1CSC1 575463357 352254257 /nfs/dbraw/zinc/25/42/57/352254257.db2.gz OPJSMBGHWVOFQW-OWOJBTEDSA-N -1 0 159.210 0.290 10 0 ACAERM O=C([O-])C1CC(n2cc[nH]c2=O)C1 575463367 352254290 /nfs/dbraw/zinc/25/42/90/352254290.db2.gz QAIUBALNUNICRP-UHFFFAOYSA-N -1 0 182.179 0.624 10 0 ACAERM Cc1noc(=NCc2ccsn2)[n-]1 575463388 352254509 /nfs/dbraw/zinc/25/45/09/352254509.db2.gz UYYQIZDMVCVVRQ-UHFFFAOYSA-N -1 0 196.235 0.869 10 0 ACAERM O=C([O-])/C=C/N[C@@H]1C=CCC1 575464205 352257464 /nfs/dbraw/zinc/25/74/64/352257464.db2.gz BWYITWVGGBYSFQ-WEWAHIQMSA-N -1 0 153.181 0.893 10 0 ACAERM C[C@@H](CF)n1nn[n-]c1=S 575464166 352257560 /nfs/dbraw/zinc/25/75/60/352257560.db2.gz AUMSFPJPVLDLJN-VKHMYHEASA-N -1 0 162.193 0.492 10 0 ACAERM O=C([O-])/C=C/N[C@H]1C=CCC1 575464214 352257588 /nfs/dbraw/zinc/25/75/88/352257588.db2.gz BWYITWVGGBYSFQ-XPPMVYLVSA-N -1 0 153.181 0.893 10 0 ACAERM C[C@H](CF)n1nn[n-]c1=S 575464158 352257748 /nfs/dbraw/zinc/25/77/48/352257748.db2.gz AUMSFPJPVLDLJN-GSVOUGTGSA-N -1 0 162.193 0.492 10 0 ACAERM Cn1cc(Cc2n[n-]c(=S)o2)cn1 575464226 352258242 /nfs/dbraw/zinc/25/82/42/352258242.db2.gz UJQCOWATIIDMOJ-UHFFFAOYSA-N -1 0 196.235 0.683 10 0 ACAERM S=c1[n-]nnn1C1CSC1 575464302 352258459 /nfs/dbraw/zinc/25/84/59/352258459.db2.gz WCFVQVRBKNYNMD-UHFFFAOYSA-N -1 0 174.254 0.250 10 0 ACAERM O=C([O-])[C@H]1CS[C@@H](c2cn[nH]c2)N1 575464807 352260071 /nfs/dbraw/zinc/26/00/71/352260071.db2.gz PTLHNJKBCVOSRP-RITPCOANSA-N -1 0 199.235 0.198 10 0 ACAERM O=C([O-])[C@H]1CS[C@H](c2cn[nH]c2)N1 575464806 352260099 /nfs/dbraw/zinc/26/00/99/352260099.db2.gz PTLHNJKBCVOSRP-PHDIDXHHSA-N -1 0 199.235 0.198 10 0 ACAERM O=C([O-])c1cnc(-c2cnns2)o1 575464783 352260118 /nfs/dbraw/zinc/26/01/18/352260118.db2.gz JVWLXOWRKNHGPO-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM O=C([O-])[C@@H]1CS[C@H](c2cn[nH]c2)N1 575464805 352260298 /nfs/dbraw/zinc/26/02/98/352260298.db2.gz PTLHNJKBCVOSRP-NTSWFWBYSA-N -1 0 199.235 0.198 10 0 ACAERM O=C([O-])[C@@H]1CS[C@@H](c2cn[nH]c2)N1 575464808 352260317 /nfs/dbraw/zinc/26/03/17/352260317.db2.gz PTLHNJKBCVOSRP-WDSKDSINSA-N -1 0 199.235 0.198 10 0 ACAERM O=C([O-])/C(F)=C/c1cnccn1 575464790 352260412 /nfs/dbraw/zinc/26/04/12/352260412.db2.gz LGLPQNVJYDCNQR-UTCJRWHESA-N -1 0 168.127 0.872 10 0 ACAERM O=C([O-])c1cn(-c2csnn2)cn1 575464834 352260807 /nfs/dbraw/zinc/26/08/07/352260807.db2.gz UURRAXGPFNBRPM-UHFFFAOYSA-N -1 0 196.191 0.422 10 0 ACAERM C[C@H]1CN([C@@H](F)C(=O)[O-])C(=O)O1 575464983 352260861 /nfs/dbraw/zinc/26/08/61/352260861.db2.gz WCTOHXVVNOBTPS-IUYQGCFVSA-N -1 0 177.131 0.207 10 0 ACAERM C[C@@H]1CN([C@H](F)C(=O)[O-])C(=O)O1 575464981 352260963 /nfs/dbraw/zinc/26/09/63/352260963.db2.gz WCTOHXVVNOBTPS-DMTCNVIQSA-N -1 0 177.131 0.207 10 0 ACAERM C[C@H]1CN([C@H](F)C(=O)[O-])C(=O)O1 575464982 352260971 /nfs/dbraw/zinc/26/09/71/352260971.db2.gz WCTOHXVVNOBTPS-IMJSIDKUSA-N -1 0 177.131 0.207 10 0 ACAERM C1CCC(ON=c2[n-]nn[n-]2)C1 575464852 352261040 /nfs/dbraw/zinc/26/10/40/352261040.db2.gz ZPZILJXYEZDDBF-UHFFFAOYSA-N -1 0 169.188 0.486 10 0 ACAERM C[C@H](CF)N=c1nc[n-]s1 575465086 352261393 /nfs/dbraw/zinc/26/13/93/352261393.db2.gz GPSRUKYJPUEKTJ-SCSAIBSYSA-N -1 0 161.205 0.730 10 0 ACAERM CON(C)[C@H]1CC[C@H]1C(=O)[O-] 575465215 352261409 /nfs/dbraw/zinc/26/14/09/352261409.db2.gz BUADLAIHZWXXGX-RITPCOANSA-N -1 0 159.185 0.343 10 0 ACAERM O=C([O-])C(F)=C1COC1 575465198 352261556 /nfs/dbraw/zinc/26/15/56/352261556.db2.gz QDUKSRHRNOQUTB-UHFFFAOYSA-N -1 0 132.090 0.325 10 0 ACAERM C[C@@H]1CN([C@@H](F)C(=O)[O-])C(=O)O1 575464984 352261571 /nfs/dbraw/zinc/26/15/71/352261571.db2.gz WCTOHXVVNOBTPS-QWWZWVQMSA-N -1 0 177.131 0.207 10 0 ACAERM CON(C)[C@@H]1CC[C@@H]1C(=O)[O-] 575465213 352261665 /nfs/dbraw/zinc/26/16/65/352261665.db2.gz BUADLAIHZWXXGX-NTSWFWBYSA-N -1 0 159.185 0.343 10 0 ACAERM Cc1cc(-c2n[nH]c(=O)[n-]2)ccn1 575465197 352261681 /nfs/dbraw/zinc/26/16/81/352261681.db2.gz MYGHHVWKFXFJAR-UHFFFAOYSA-N -1 0 176.179 0.881 10 0 ACAERM C[C@@H](CF)N=c1nc[n-]s1 575465085 352261699 /nfs/dbraw/zinc/26/16/99/352261699.db2.gz GPSRUKYJPUEKTJ-BYPYZUCNSA-N -1 0 161.205 0.730 10 0 ACAERM CON(C)[C@H]1CC[C@@H]1C(=O)[O-] 575465216 352261728 /nfs/dbraw/zinc/26/17/28/352261728.db2.gz BUADLAIHZWXXGX-WDSKDSINSA-N -1 0 159.185 0.343 10 0 ACAERM CON(C)[C@@H]1CC[C@H]1C(=O)[O-] 575465214 352261749 /nfs/dbraw/zinc/26/17/49/352261749.db2.gz BUADLAIHZWXXGX-PHDIDXHHSA-N -1 0 159.185 0.343 10 0 ACAERM O=C([O-])c1noc(-c2ccns2)n1 575465273 352262292 /nfs/dbraw/zinc/26/22/92/352262292.db2.gz SAONDSGYZUPHIO-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM O=C([O-])[C@@H]1OCC[C@@H]1n1cccc1 575465456 352262765 /nfs/dbraw/zinc/26/27/65/352262765.db2.gz VZGICYGRVTWFSJ-JGVFFNPUSA-N -1 0 181.191 0.903 10 0 ACAERM Cc1cnc(F)[n-]c1=O 575465803 352264772 /nfs/dbraw/zinc/26/47/72/352264772.db2.gz UMUUMFZSDAYRRT-UHFFFAOYSA-N -1 0 128.106 0.630 10 0 ACAERM N#CNc1ccc(CC(=O)[O-])nc1 575465996 352265184 /nfs/dbraw/zinc/26/51/84/352265184.db2.gz QTSPEAHBEMQBGG-UHFFFAOYSA-N -1 0 177.163 0.602 10 0 ACAERM O=C([O-])CC(=O)Nc1cnsc1 575465900 352265205 /nfs/dbraw/zinc/26/52/05/352265205.db2.gz GKRYYUUCBLELDG-UHFFFAOYSA-N -1 0 186.192 0.556 10 0 ACAERM O=C([O-])C(=O)Nc1cnsc1 575466146 352266139 /nfs/dbraw/zinc/26/61/39/352266139.db2.gz XBLGCYWDCIZFFA-UHFFFAOYSA-N -1 0 172.165 0.166 10 0 ACAERM N#CNc1ccc(O)cc1C(=O)[O-] 575466193 352266694 /nfs/dbraw/zinc/26/66/94/352266694.db2.gz MPKXWNCFMBHYDY-UHFFFAOYSA-N -1 0 178.147 0.983 10 0 ACAERM O=c1[n-]c([C@H]2CCCCO2)n[nH]1 575466461 352267312 /nfs/dbraw/zinc/26/73/12/352267312.db2.gz RRPCHYMDUZPZSH-RXMQYKEDSA-N -1 0 169.184 0.752 10 0 ACAERM O=c1[n-]c([C@@H]2CCCCO2)n[nH]1 575466462 352267395 /nfs/dbraw/zinc/26/73/95/352267395.db2.gz RRPCHYMDUZPZSH-YFKPBYRVSA-N -1 0 169.184 0.752 10 0 ACAERM COc1c(C)ncnc1C(=O)[O-] 575466591 352267583 /nfs/dbraw/zinc/26/75/83/352267583.db2.gz HTZZLENCNDCLJT-UHFFFAOYSA-N -1 0 168.152 0.492 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1[N@@H+]1CC[C@@H](F)C1 575466762 352268012 /nfs/dbraw/zinc/26/80/12/352268012.db2.gz NDGSROFOECVMJV-BWZBUEFSSA-N -1 0 187.214 0.893 10 0 ACAERM N#CNc1ccc(C(=O)[O-])cn1 575466847 352268204 /nfs/dbraw/zinc/26/82/04/352268204.db2.gz DYYMKAOEEKPIBN-UHFFFAOYSA-N -1 0 163.136 0.673 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1[N@@H+]1CC[C@H](F)C1 575466765 352268241 /nfs/dbraw/zinc/26/82/41/352268241.db2.gz NDGSROFOECVMJV-XLPZGREQSA-N -1 0 187.214 0.893 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1[N@@H+]1CC[C@@H](F)C1 575466763 352268250 /nfs/dbraw/zinc/26/82/50/352268250.db2.gz NDGSROFOECVMJV-PRJMDXOYSA-N -1 0 187.214 0.893 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1[N@@H+]1CC[C@H](F)C1 575466764 352268474 /nfs/dbraw/zinc/26/84/74/352268474.db2.gz NDGSROFOECVMJV-RNJXMRFFSA-N -1 0 187.214 0.893 10 0 ACAERM Cn1cc(Cc2n[nH]c(=S)[nH]2)cn1 575467113 352269461 /nfs/dbraw/zinc/26/94/61/352269461.db2.gz XSWOAQJSPVMHFY-UHFFFAOYSA-N -1 0 195.251 0.418 10 0 ACAERM c1cc([N-]c2nn[nH]n2)sn1 575467171 352269473 /nfs/dbraw/zinc/26/94/73/352269473.db2.gz RBTROZHRENEDHG-UHFFFAOYSA-N -1 0 168.185 0.400 10 0 ACAERM O=C([O-])C(=O)Nc1ccns1 575467564 352271855 /nfs/dbraw/zinc/27/18/55/352271855.db2.gz FCOXRZPVYSFPDW-UHFFFAOYSA-N -1 0 172.165 0.166 10 0 ACAERM O=c1[n-]c(-c2cncc(F)c2)n[nH]1 575467784 352272555 /nfs/dbraw/zinc/27/25/55/352272555.db2.gz ZUXZZMOSSHFIBY-UHFFFAOYSA-N -1 0 180.142 0.711 10 0 ACAERM C[C@H]1CC[C@H](N/C=C/C(=O)[O-])CO1 575468295 352274173 /nfs/dbraw/zinc/27/41/73/352274173.db2.gz PZHHOWAEDFKDRQ-VEVSIANRSA-N -1 0 185.223 0.742 10 0 ACAERM C[C@H]1CC[C@@H](N/C=C/C(=O)[O-])CO1 575468294 352274284 /nfs/dbraw/zinc/27/42/84/352274284.db2.gz PZHHOWAEDFKDRQ-ODAVYXMRSA-N -1 0 185.223 0.742 10 0 ACAERM O=C([O-])[C@@H](F)Cc1cn[nH]c1 575468342 352274710 /nfs/dbraw/zinc/27/47/10/352274710.db2.gz FEHXCBFPODCIKF-YFKPBYRVSA-N -1 0 158.132 0.375 10 0 ACAERM Cc1nc(-c2ccc[nH]2)nc(=O)[n-]1 575468502 352274823 /nfs/dbraw/zinc/27/48/23/352274823.db2.gz GWMQIILUAKAQRO-UHFFFAOYSA-N -1 0 176.179 0.881 10 0 ACAERM S=c1[n-]nnn1CC1CSC1 575468415 352274828 /nfs/dbraw/zinc/27/48/28/352274828.db2.gz VEGCLLWHMYBEMP-UHFFFAOYSA-N -1 0 188.281 0.325 10 0 ACAERM CO[C@H]1C[C@@H]1c1n[n-]c(=S)o1 575468420 352274882 /nfs/dbraw/zinc/27/48/82/352274882.db2.gz VOXSOVBHEGKMON-IMJSIDKUSA-N -1 0 172.209 0.861 10 0 ACAERM CO[C@@H]1C[C@@H]1c1n[n-]c(=S)o1 575468421 352274953 /nfs/dbraw/zinc/27/49/53/352274953.db2.gz VOXSOVBHEGKMON-IUYQGCFVSA-N -1 0 172.209 0.861 10 0 ACAERM O=C([O-])[C@H](F)Cc1cn[nH]c1 575468340 352274965 /nfs/dbraw/zinc/27/49/65/352274965.db2.gz FEHXCBFPODCIKF-RXMQYKEDSA-N -1 0 158.132 0.375 10 0 ACAERM CO[C@@H]1C[C@H]1c1n[n-]c(=S)o1 575468422 352275011 /nfs/dbraw/zinc/27/50/11/352275011.db2.gz VOXSOVBHEGKMON-QWWZWVQMSA-N -1 0 172.209 0.861 10 0 ACAERM CO[C@H]1C[C@H]1c1n[n-]c(=S)o1 575468416 352275160 /nfs/dbraw/zinc/27/51/60/352275160.db2.gz VOXSOVBHEGKMON-DMTCNVIQSA-N -1 0 172.209 0.861 10 0 ACAERM O=C([O-])c1cnc(-c2csnn2)o1 575468566 352275622 /nfs/dbraw/zinc/27/56/22/352275622.db2.gz WXAWEBHNFCYQGI-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM Cc1ncsc1/C=C(/N)C(=O)[O-] 575468663 352275932 /nfs/dbraw/zinc/27/59/32/352275932.db2.gz XQHASYYXZGLQRV-GORDUTHDSA-N -1 0 184.220 0.836 10 0 ACAERM C[C@H]1CC[C@@](O)(C(=O)[O-])CS1 575468810 352276278 /nfs/dbraw/zinc/27/62/78/352276278.db2.gz NJNBXMBWNCWACG-FSPLSTOPSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@H]1CC[C@](O)(C(=O)[O-])CS1 575468809 352276361 /nfs/dbraw/zinc/27/63/61/352276361.db2.gz NJNBXMBWNCWACG-CAHLUQPWSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@@H]1CC[C@](O)(C(=O)[O-])CS1 575468811 352276462 /nfs/dbraw/zinc/27/64/62/352276462.db2.gz NJNBXMBWNCWACG-IYSWYEEDSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@@H]1CC[C@@](O)(C(=O)[O-])CS1 575468812 352276480 /nfs/dbraw/zinc/27/64/80/352276480.db2.gz NJNBXMBWNCWACG-VDTYLAMSSA-N -1 0 176.237 0.718 10 0 ACAERM C[C@@]1(Cn2[n-]nnc2=N)CC1(F)F 575468905 352277183 /nfs/dbraw/zinc/27/71/83/352277183.db2.gz KPFVVBRXGXIIKA-YFKPBYRVSA-N -1 0 189.169 0.131 10 0 ACAERM O=C([O-])CC(=O)Nc1ccns1 575468880 352277209 /nfs/dbraw/zinc/27/72/09/352277209.db2.gz ZURBEATWXAMMTO-UHFFFAOYSA-N -1 0 186.192 0.556 10 0 ACAERM C[C@]1(Cn2[n-]nnc2=N)CC1(F)F 575468904 352277378 /nfs/dbraw/zinc/27/73/78/352277378.db2.gz KPFVVBRXGXIIKA-RXMQYKEDSA-N -1 0 189.169 0.131 10 0 ACAERM N#CNC1(C(=O)[O-])CCC1 575469057 352277841 /nfs/dbraw/zinc/27/78/41/352277841.db2.gz XVWORHGMWHXJMP-UHFFFAOYSA-N -1 0 140.142 0.064 10 0 ACAERM O=C([O-])[C@@H]1CCC2(COC2)O1 575470043 352281481 /nfs/dbraw/zinc/28/14/81/352281481.db2.gz GKGJCTAKZRRRMQ-YFKPBYRVSA-N -1 0 158.153 0.019 10 0 ACAERM O=C([O-])[C@H]1CCC2(COC2)O1 575470042 352281790 /nfs/dbraw/zinc/28/17/90/352281790.db2.gz GKGJCTAKZRRRMQ-RXMQYKEDSA-N -1 0 158.153 0.019 10 0 ACAERM C[C@H]1OCc2ncnc(C(=O)[O-])c21 575470750 352283917 /nfs/dbraw/zinc/28/39/17/352283917.db2.gz DHFCISPBZIQPNC-SCSAIBSYSA-N -1 0 180.163 0.766 10 0 ACAERM C[C@@H]1OCc2ncnc(C(=O)[O-])c21 575470749 352284188 /nfs/dbraw/zinc/28/41/88/352284188.db2.gz DHFCISPBZIQPNC-BYPYZUCNSA-N -1 0 180.163 0.766 10 0 ACAERM C=Cc1cnn(C)c1C(=O)[O-] 575471057 352285608 /nfs/dbraw/zinc/28/56/08/352285608.db2.gz PPGIYPJJDGIORN-UHFFFAOYSA-N -1 0 152.153 0.761 10 0 ACAERM O=C([O-])C1CC(N2CN=NC2=O)C1 575470958 352285642 /nfs/dbraw/zinc/28/56/42/352285642.db2.gz RHXYROCONNJTMS-UHFFFAOYSA-N -1 0 183.167 0.019 10 0 ACAERM N#CN[C@H](C(=O)[O-])C(F)(F)F 575471533 352286550 /nfs/dbraw/zinc/28/65/50/352286550.db2.gz LFQICBJWDNKRBP-UWTATZPHSA-N -1 0 168.074 0.073 10 0 ACAERM O=C([O-])[C@@]1(O)CO[C@@H](C2CC2)C1 575471607 352286699 /nfs/dbraw/zinc/28/66/99/352286699.db2.gz FRASFYUVEXPEOD-SVRRBLITSA-N -1 0 172.180 0.001 10 0 ACAERM O=C([O-])[C@@]1(O)CO[C@H](C2CC2)C1 575471608 352286643 /nfs/dbraw/zinc/28/66/43/352286643.db2.gz FRASFYUVEXPEOD-XPUUQOCRSA-N -1 0 172.180 0.001 10 0 ACAERM O=C([O-])[C@]1(O)CO[C@H](C2CC2)C1 575471606 352286765 /nfs/dbraw/zinc/28/67/65/352286765.db2.gz FRASFYUVEXPEOD-POYBYMJQSA-N -1 0 172.180 0.001 10 0 ACAERM O=C([O-])[C@]1(O)CO[C@@H](C2CC2)C1 575471605 352286868 /nfs/dbraw/zinc/28/68/68/352286868.db2.gz FRASFYUVEXPEOD-HTRCEHHLSA-N -1 0 172.180 0.001 10 0 ACAERM N#CN[C@@H](C(=O)[O-])C(F)(F)F 575471532 352286956 /nfs/dbraw/zinc/28/69/56/352286956.db2.gz LFQICBJWDNKRBP-REOHCLBHSA-N -1 0 168.074 0.073 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCN(C#N)C1 575471714 352287425 /nfs/dbraw/zinc/28/74/25/352287425.db2.gz SLKMPXWREDRCBK-MRVPVSSYSA-N -1 0 168.196 0.654 10 0 ACAERM CC[C@]1(C(=O)[O-])CCN(C#N)C1 575471715 352287454 /nfs/dbraw/zinc/28/74/54/352287454.db2.gz SLKMPXWREDRCBK-QMMMGPOBSA-N -1 0 168.196 0.654 10 0 ACAERM CC(C)CON=c1[n-]nn[n-]1 575471654 352287669 /nfs/dbraw/zinc/28/76/69/352287669.db2.gz KMMAPVBSBAYJDB-UHFFFAOYSA-N -1 0 157.177 0.199 10 0 ACAERM N#CN[C@@H]1C=C[C@@H](C(=O)[O-])C1 575471772 352287931 /nfs/dbraw/zinc/28/79/31/352287931.db2.gz JAXQPQMSLQOPRK-PHDIDXHHSA-N -1 0 152.153 0.086 10 0 ACAERM N#CN[C@H]1C=C[C@@H](C(=O)[O-])C1 575471773 352288053 /nfs/dbraw/zinc/28/80/53/352288053.db2.gz JAXQPQMSLQOPRK-RITPCOANSA-N -1 0 152.153 0.086 10 0 ACAERM N#CN[C@H]1C=C[C@H](C(=O)[O-])C1 575471774 352288088 /nfs/dbraw/zinc/28/80/88/352288088.db2.gz JAXQPQMSLQOPRK-WDSKDSINSA-N -1 0 152.153 0.086 10 0 ACAERM N#CN[C@@H]1C=C[C@H](C(=O)[O-])C1 575471771 352288124 /nfs/dbraw/zinc/28/81/24/352288124.db2.gz JAXQPQMSLQOPRK-NTSWFWBYSA-N -1 0 152.153 0.086 10 0 ACAERM Nc1cnc(F)[n-]c1=S 575471999 352288701 /nfs/dbraw/zinc/28/87/01/352288701.db2.gz DCIVYZPUZYUFIN-UHFFFAOYSA-N -1 0 145.162 0.487 10 0 ACAERM Cc1nc(-c2n[nH]c(=O)[n-]2)cs1 575472042 352288964 /nfs/dbraw/zinc/28/89/64/352288964.db2.gz AAROZFFRALYAKV-UHFFFAOYSA-N -1 0 182.208 0.942 10 0 ACAERM CC(F)(F)Cn1nn[n-]c1=S 575472243 352289655 /nfs/dbraw/zinc/28/96/55/352289655.db2.gz JIZGLVDNXQWFRH-UHFFFAOYSA-N -1 0 180.183 0.617 10 0 ACAERM O=C([O-])C1=CC[C@H](n2cnnc2)C1 575472380 352290098 /nfs/dbraw/zinc/29/00/98/352290098.db2.gz JDDXCWGULYVXQC-ZETCQYMHSA-N -1 0 179.179 0.624 10 0 ACAERM O=CN[C@@]1(C(=O)[O-])CCCC12CC2 575472264 352290188 /nfs/dbraw/zinc/29/01/88/352290188.db2.gz KUFZJDVFZBFYHW-SECBINFHSA-N -1 0 183.207 0.520 10 0 ACAERM Cn1ccnc1Cn1cc([O-])cn1 575472347 352290318 /nfs/dbraw/zinc/29/03/18/352290318.db2.gz YMSVLPMBUJOTTE-UHFFFAOYSA-N -1 0 178.195 0.371 10 0 ACAERM O=CN[C@]1(C(=O)[O-])CCCC12CC2 575472265 352290349 /nfs/dbraw/zinc/29/03/49/352290349.db2.gz KUFZJDVFZBFYHW-VIFPVBQESA-N -1 0 183.207 0.520 10 0 ACAERM O=C([O-])C1=CC[C@@H](n2cnnc2)C1 575472379 352290363 /nfs/dbraw/zinc/29/03/63/352290363.db2.gz JDDXCWGULYVXQC-SSDOTTSWSA-N -1 0 179.179 0.624 10 0 ACAERM O=S1(=Nc2nnn[n-]2)CCCC1 575472341 352290479 /nfs/dbraw/zinc/29/04/79/352290479.db2.gz WTTRLHQUAWEPDL-UHFFFAOYSA-N -1 0 187.228 0.093 10 0 ACAERM O=c1[n-]c(C[C@@H]2CC2(F)F)n[nH]1 575472412 352290829 /nfs/dbraw/zinc/29/08/29/352290829.db2.gz BPVSGNCIEFIKKW-GSVOUGTGSA-N -1 0 175.138 0.708 10 0 ACAERM O=c1[n-]c(C[C@H]2CC2(F)F)n[nH]1 575472413 352290838 /nfs/dbraw/zinc/29/08/38/352290838.db2.gz BPVSGNCIEFIKKW-VKHMYHEASA-N -1 0 175.138 0.708 10 0 ACAERM CC(C)(C)[C@H](NC#N)C(=O)[O-] 575472473 352290871 /nfs/dbraw/zinc/29/08/71/352290871.db2.gz DAVJOEKXYQQCCQ-RXMQYKEDSA-N -1 0 156.185 0.556 10 0 ACAERM CC(F)(F)CN/C=C/C(=O)[O-] 575472470 352291040 /nfs/dbraw/zinc/29/10/40/352291040.db2.gz CDNQDPWWUBJHSE-NSCUHMNNSA-N -1 0 165.139 0.830 10 0 ACAERM C[C@H]1CCN(C2COC2)[C@H]1C(=O)[O-] 575475432 352292376 /nfs/dbraw/zinc/29/23/76/352292376.db2.gz OEETVJXPKAZPLV-POYBYMJQSA-N -1 0 185.223 0.180 10 0 ACAERM C[C@@H]1CCN(C2COC2)[C@H]1C(=O)[O-] 575475431 352292465 /nfs/dbraw/zinc/29/24/65/352292465.db2.gz OEETVJXPKAZPLV-HTRCEHHLSA-N -1 0 185.223 0.180 10 0 ACAERM C[C@H]1CCN(C2COC2)[C@@H]1C(=O)[O-] 575475436 352292479 /nfs/dbraw/zinc/29/24/79/352292479.db2.gz OEETVJXPKAZPLV-XPUUQOCRSA-N -1 0 185.223 0.180 10 0 ACAERM CC(C)(SC1COC1)C(=O)[O-] 575475430 352292507 /nfs/dbraw/zinc/29/25/07/352292507.db2.gz OCWFKLPWRDUKFS-UHFFFAOYSA-N -1 0 176.237 0.982 10 0 ACAERM C[C@@H]1CCN(C2COC2)[C@@H]1C(=O)[O-] 575475435 352292535 /nfs/dbraw/zinc/29/25/35/352292535.db2.gz OEETVJXPKAZPLV-SVRRBLITSA-N -1 0 185.223 0.180 10 0 ACAERM O=C([O-])[C@H](F)[C@]1(O)CCC[C@@H]2C[C@@H]21 575475765 352294107 /nfs/dbraw/zinc/29/41/07/352294107.db2.gz HSXAEDRCUGQCNO-XKBZYTNZSA-N -1 0 188.198 0.960 10 0 ACAERM O=C([O-])[C@H](F)[C@]1(O)CCC[C@H]2C[C@H]21 575475767 352294116 /nfs/dbraw/zinc/29/41/16/352294116.db2.gz HSXAEDRCUGQCNO-XQXXSGGOSA-N -1 0 188.198 0.960 10 0 ACAERM C[C@H]1COC[C@H]1CC(=O)[O-] 575477487 352294640 /nfs/dbraw/zinc/29/46/40/352294640.db2.gz PMVQOELIHBEEAD-NTSWFWBYSA-N -1 0 144.170 0.744 10 0 ACAERM C[C@@H]1COC[C@@H]1CC(=O)[O-] 575477489 352294677 /nfs/dbraw/zinc/29/46/77/352294677.db2.gz PMVQOELIHBEEAD-RITPCOANSA-N -1 0 144.170 0.744 10 0 ACAERM C[C@@H]1COC[C@H]1CC(=O)[O-] 575477488 352294738 /nfs/dbraw/zinc/29/47/38/352294738.db2.gz PMVQOELIHBEEAD-PHDIDXHHSA-N -1 0 144.170 0.744 10 0 ACAERM C[C@H]1COC[C@@H]1CC(=O)[O-] 575477490 352294742 /nfs/dbraw/zinc/29/47/42/352294742.db2.gz PMVQOELIHBEEAD-WDSKDSINSA-N -1 0 144.170 0.744 10 0 ACAERM CO[C@]1(C)C[C@@H]1[N-]C(=O)C(F)(F)F 575478546 352296121 /nfs/dbraw/zinc/29/61/21/352296121.db2.gz HMMBWLPIQRJISY-UJURSFKZSA-N -1 0 197.156 0.842 10 0 ACAERM CO[C@@]1(C)C[C@@H]1[N-]C(=O)C(F)(F)F 575478545 352296154 /nfs/dbraw/zinc/29/61/54/352296154.db2.gz HMMBWLPIQRJISY-NJGYIYPDSA-N -1 0 197.156 0.842 10 0 ACAERM CO[C@]1(C)C[C@H]1[N-]C(=O)C(F)(F)F 575478540 352296250 /nfs/dbraw/zinc/29/62/50/352296250.db2.gz HMMBWLPIQRJISY-INEUFUBQSA-N -1 0 197.156 0.842 10 0 ACAERM CO[C@]1(C)C[C@@H]1N=c1[n-]c(C)no1 575478706 352296578 /nfs/dbraw/zinc/29/65/78/352296578.db2.gz JXLLIPCWQHDGPM-POYBYMJQSA-N -1 0 183.211 0.389 10 0 ACAERM CO[C@@]1(C)C[C@H]1N=c1[n-]c(C)no1 575478707 352296586 /nfs/dbraw/zinc/29/65/86/352296586.db2.gz JXLLIPCWQHDGPM-SVRRBLITSA-N -1 0 183.211 0.389 10 0 ACAERM CO[C@]1(C)C[C@H]1N=c1[n-]c(C)no1 575478703 352296635 /nfs/dbraw/zinc/29/66/35/352296635.db2.gz JXLLIPCWQHDGPM-HTRCEHHLSA-N -1 0 183.211 0.389 10 0 ACAERM CO[C@@]1(C)C[C@@H]1N=c1[n-]c(C)no1 575478708 352296726 /nfs/dbraw/zinc/29/67/26/352296726.db2.gz JXLLIPCWQHDGPM-XPUUQOCRSA-N -1 0 183.211 0.389 10 0 ACAERM CN[C@@](C)(C(=O)[O-])C(F)F 575479170 352299263 /nfs/dbraw/zinc/29/92/63/352299263.db2.gz MUOGIPGNWXLXGT-RXMQYKEDSA-N -1 0 153.128 0.314 10 0 ACAERM CN[C@](C)(C(=O)[O-])C(F)F 575479173 352299412 /nfs/dbraw/zinc/29/94/12/352299412.db2.gz MUOGIPGNWXLXGT-YFKPBYRVSA-N -1 0 153.128 0.314 10 0 ACAERM O=C([O-])C1(CO)CC=CC1 575479857 352302356 /nfs/dbraw/zinc/30/23/56/352302356.db2.gz ZSZSNALPPMXQHN-UHFFFAOYSA-N -1 0 142.154 0.400 10 0 ACAERM CO[C@@]1(C)C[C@@H]1N=c1nc[n-]s1 575480413 352304576 /nfs/dbraw/zinc/30/45/76/352304576.db2.gz VDVRYDZWJFZYOT-FSPLSTOPSA-N -1 0 185.252 0.549 10 0 ACAERM CO[C@@]1(C)C[C@H]1N=c1nc[n-]s1 575480415 352304615 /nfs/dbraw/zinc/30/46/15/352304615.db2.gz VDVRYDZWJFZYOT-VDTYLAMSSA-N -1 0 185.252 0.549 10 0 ACAERM CO[C@]1(C)C[C@@H]1N=c1nc[n-]s1 575480412 352304892 /nfs/dbraw/zinc/30/48/92/352304892.db2.gz VDVRYDZWJFZYOT-CAHLUQPWSA-N -1 0 185.252 0.549 10 0 ACAERM CO[C@]1(C)C[C@H]1N=c1nc[n-]s1 575480414 352304913 /nfs/dbraw/zinc/30/49/13/352304913.db2.gz VDVRYDZWJFZYOT-IYSWYEEDSA-N -1 0 185.252 0.549 10 0 ACAERM Cc1noc(=NCC(C)(F)F)[n-]1 575480565 352306214 /nfs/dbraw/zinc/30/62/14/352306214.db2.gz NCCPUWWMQZZNER-UHFFFAOYSA-N -1 0 177.154 0.867 10 0 ACAERM N=c1nn[n-]n1C[C@]12CCC[C@H]1C2 575481417 352310937 /nfs/dbraw/zinc/31/09/37/352310937.db2.gz SCGYXJHNCPOFHF-POYBYMJQSA-N -1 0 179.227 0.276 10 0 ACAERM N=c1nn[n-]n1C[C@@]12CCC[C@@H]1C2 575481424 352311100 /nfs/dbraw/zinc/31/11/00/352311100.db2.gz SCGYXJHNCPOFHF-SVRRBLITSA-N -1 0 179.227 0.276 10 0 ACAERM C[C@H](Nc1cncc(F)n1)C(=O)[O-] 575482047 352313922 /nfs/dbraw/zinc/31/39/22/352313922.db2.gz IZFVIDDYTANTOI-BYPYZUCNSA-N -1 0 185.158 0.501 10 0 ACAERM C[C@@H](Nc1cncc(F)n1)C(=O)[O-] 575482048 352313948 /nfs/dbraw/zinc/31/39/48/352313948.db2.gz IZFVIDDYTANTOI-SCSAIBSYSA-N -1 0 185.158 0.501 10 0 ACAERM C=Cc1cn(C)nc1C(=O)[O-] 575482152 352314686 /nfs/dbraw/zinc/31/46/86/352314686.db2.gz JQEJMSKRZLLITL-UHFFFAOYSA-N -1 0 152.153 0.761 10 0 ACAERM N=c1nn[n-]n1[C@@]12CCCC[C@@H]1C2 575482542 352316399 /nfs/dbraw/zinc/31/63/99/352316399.db2.gz XMJQKPLJVUJGEP-HTRCEHHLSA-N -1 0 179.227 0.375 10 0 ACAERM N=c1nn[n-]n1[C@]12CCCC[C@H]1C2 575482559 352316548 /nfs/dbraw/zinc/31/65/48/352316548.db2.gz XMJQKPLJVUJGEP-XPUUQOCRSA-N -1 0 179.227 0.375 10 0 ACAERM N=c1[n-]c([C@H]2CC23CC3)no1 575482646 352317124 /nfs/dbraw/zinc/31/71/24/352317124.db2.gz MDPXQIVWWLPMGI-SCSAIBSYSA-N -1 0 151.169 0.750 10 0 ACAERM N=c1[n-]c([C@@H]2CC23CC3)no1 575482643 352317215 /nfs/dbraw/zinc/31/72/15/352317215.db2.gz MDPXQIVWWLPMGI-BYPYZUCNSA-N -1 0 151.169 0.750 10 0 ACAERM C[C@@H]1COC[C@H]1N/C=C/C(=O)[O-] 575482955 352318521 /nfs/dbraw/zinc/31/85/21/352318521.db2.gz DWNWAUZWNOIQRL-WUCZRCLBSA-N -1 0 171.196 0.209 10 0 ACAERM C[C@H]1COC[C@@H]1N/C=C/C(=O)[O-] 575482950 352318625 /nfs/dbraw/zinc/31/86/25/352318625.db2.gz DWNWAUZWNOIQRL-VHJVCUAWSA-N -1 0 171.196 0.209 10 0 ACAERM C[C@@H]1COC[C@@H]1N/C=C/C(=O)[O-] 575482949 352318704 /nfs/dbraw/zinc/31/87/04/352318704.db2.gz DWNWAUZWNOIQRL-DIZYNNQWSA-N -1 0 171.196 0.209 10 0 ACAERM O=C([O-])CNc1cncc(F)n1 575483227 352320353 /nfs/dbraw/zinc/32/03/53/352320353.db2.gz OTWGZILZTDBMDU-UHFFFAOYSA-N -1 0 171.131 0.112 10 0 ACAERM Cc1noc(=N[C@H]2COC[C@@H]2C)[n-]1 575483524 352321761 /nfs/dbraw/zinc/32/17/61/352321761.db2.gz GCHOYMRNZDDRJF-FSPLSTOPSA-N -1 0 183.211 0.247 10 0 ACAERM Cc1noc(=N[C@H]2COC[C@H]2C)[n-]1 575483528 352321986 /nfs/dbraw/zinc/32/19/86/352321986.db2.gz GCHOYMRNZDDRJF-VDTYLAMSSA-N -1 0 183.211 0.247 10 0 ACAERM Cc1noc(=N[C@@H]2COC[C@@H]2C)[n-]1 575483523 352322086 /nfs/dbraw/zinc/32/20/86/352322086.db2.gz GCHOYMRNZDDRJF-CAHLUQPWSA-N -1 0 183.211 0.247 10 0 ACAERM Cc1noc(=N[C@@H]2COC[C@H]2C)[n-]1 575483527 352322115 /nfs/dbraw/zinc/32/21/15/352322115.db2.gz GCHOYMRNZDDRJF-IYSWYEEDSA-N -1 0 183.211 0.247 10 0 ACAERM O=C1N=NCN1[C@H]1C[C@@H](C(=O)[O-])C1 575483798 352323519 /nfs/dbraw/zinc/32/35/19/352323519.db2.gz RHXYROCONNJTMS-SYDPRGILSA-N -1 0 183.167 0.019 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CCCSCC1 575484516 352327394 /nfs/dbraw/zinc/32/73/94/352327394.db2.gz JCMWARJWRWXTOX-NKWVEPMBSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CCCSCC1 575484514 352327429 /nfs/dbraw/zinc/32/74/29/352327429.db2.gz JCMWARJWRWXTOX-BQBZGAKWSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CCCSCC1 575484517 352327520 /nfs/dbraw/zinc/32/75/20/352327520.db2.gz JCMWARJWRWXTOX-RNFRBKRXSA-N -1 0 190.264 0.965 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CCCSCC1 575484519 352327771 /nfs/dbraw/zinc/32/77/71/352327771.db2.gz JCMWARJWRWXTOX-RQJHMYQMSA-N -1 0 190.264 0.965 10 0 ACAERM C[C@@H]1COC[C@H]1N=c1nc[n-]s1 575485777 352332720 /nfs/dbraw/zinc/33/27/20/352332720.db2.gz QWQIGOKWKOWDSB-PHDIDXHHSA-N -1 0 185.252 0.407 10 0 ACAERM C[C@H]1COC[C@H]1N=c1nc[n-]s1 575485775 352332774 /nfs/dbraw/zinc/33/27/74/352332774.db2.gz QWQIGOKWKOWDSB-NTSWFWBYSA-N -1 0 185.252 0.407 10 0 ACAERM C[C@@H]1COC[C@@H]1N=c1nc[n-]s1 575485779 352332790 /nfs/dbraw/zinc/33/27/90/352332790.db2.gz QWQIGOKWKOWDSB-RITPCOANSA-N -1 0 185.252 0.407 10 0 ACAERM C[C@H]1COC[C@@H]1N=c1nc[n-]s1 575485780 352332916 /nfs/dbraw/zinc/33/29/16/352332916.db2.gz QWQIGOKWKOWDSB-WDSKDSINSA-N -1 0 185.252 0.407 10 0 ACAERM O=C1OCCN1[C@H]1C[C@@H](C(=O)[O-])C1 575485953 352333610 /nfs/dbraw/zinc/33/36/10/352333610.db2.gz DKNOUOOCCBTBIX-OLQVQODUSA-N -1 0 185.179 0.302 10 0 ACAERM c1nc(=NCC2CSC2)s[n-]1 575485943 352333774 /nfs/dbraw/zinc/33/37/74/352333774.db2.gz DGDADHRPOZYLPM-UHFFFAOYSA-N -1 0 187.293 0.735 10 0 ACAERM CC[C@@H]1COC[C@H]1N=c1nc[n-]s1 575486107 352334385 /nfs/dbraw/zinc/33/43/85/352334385.db2.gz VBNCTRCUBHCEOZ-RNFRBKRXSA-N -1 0 199.279 0.797 10 0 ACAERM CC[C@H]1COC[C@H]1N=c1nc[n-]s1 575486105 352334420 /nfs/dbraw/zinc/33/44/20/352334420.db2.gz VBNCTRCUBHCEOZ-NKWVEPMBSA-N -1 0 199.279 0.797 10 0 ACAERM CC[C@@H]1COC[C@@H]1N=c1nc[n-]s1 575486109 352334496 /nfs/dbraw/zinc/33/44/96/352334496.db2.gz VBNCTRCUBHCEOZ-RQJHMYQMSA-N -1 0 199.279 0.797 10 0 ACAERM CC[C@H]1COC[C@@H]1N=c1nc[n-]s1 575486104 352334543 /nfs/dbraw/zinc/33/45/43/352334543.db2.gz VBNCTRCUBHCEOZ-BQBZGAKWSA-N -1 0 199.279 0.797 10 0 ACAERM CC(C)C(C)(C)N=c1nn[n-]n1C 575486389 352336776 /nfs/dbraw/zinc/33/67/76/352336776.db2.gz GQYPRWVHTBFTQZ-UHFFFAOYSA-N -1 0 183.259 0.479 10 0 ACAERM Cc1noc(=NCC2CSC2)[n-]1 575486460 352336805 /nfs/dbraw/zinc/33/68/05/352336805.db2.gz HAHWXSSKCGYPED-UHFFFAOYSA-N -1 0 185.252 0.575 10 0 ACAERM CC1CC(CCO)(C(=O)[O-])C1 575486675 352338286 /nfs/dbraw/zinc/33/82/86/352338286.db2.gz KQVXHBLJIPQOEF-UHFFFAOYSA-N -1 0 158.197 0.870 10 0 ACAERM O=c1[nH]ccn1[C@H]1C[C@@H](C(=O)[O-])C1 575487158 352341131 /nfs/dbraw/zinc/34/11/31/352341131.db2.gz QAIUBALNUNICRP-OLQVQODUSA-N -1 0 182.179 0.624 10 0 ACAERM O=C1CCCN1[C@H]1C[C@@H](C(=O)[O-])C1 575487337 352342806 /nfs/dbraw/zinc/34/28/06/352342806.db2.gz RQLPNAOOQYREEG-KNVOCYPGSA-N -1 0 183.207 0.472 10 0 ACAERM N=c1[n-]c(-c2cncc(F)c2)no1 575487463 352343543 /nfs/dbraw/zinc/34/35/43/352343543.db2.gz PUBOUSDPZWCBIC-UHFFFAOYSA-N -1 0 180.142 0.683 10 0 ACAERM N=c1nn[n-]n1[C@@H]1CCC[C@H]2C[C@H]21 575487646 352344134 /nfs/dbraw/zinc/34/41/34/352344134.db2.gz DQCPQVVDCPMPFD-RRKCRQDMSA-N -1 0 179.227 0.447 10 0 ACAERM N=c1nn[n-]n1[C@@H]1CCC[C@@H]2C[C@@H]21 575487643 352344257 /nfs/dbraw/zinc/34/42/57/352344257.db2.gz DQCPQVVDCPMPFD-DSYKOEDSSA-N -1 0 179.227 0.447 10 0 ACAERM CN=c1[n-]c([C@@H]2CC23CC3)no1 575487983 352346049 /nfs/dbraw/zinc/34/60/49/352346049.db2.gz OVTPGRSMHVDJDD-YFKPBYRVSA-N -1 0 165.196 0.801 10 0 ACAERM CN=c1[n-]c([C@H]2CC23CC3)no1 575487982 352346396 /nfs/dbraw/zinc/34/63/96/352346396.db2.gz OVTPGRSMHVDJDD-RXMQYKEDSA-N -1 0 165.196 0.801 10 0 ACAERM C[C@@H]1CCN(C=O)C[C@@H]1C(=O)[O-] 575489039 352351161 /nfs/dbraw/zinc/35/11/61/352351161.db2.gz WEJXYIAWVASQMD-RQJHMYQMSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@H]1CCN(C=O)C[C@@H]1C(=O)[O-] 575489036 352351183 /nfs/dbraw/zinc/35/11/83/352351183.db2.gz WEJXYIAWVASQMD-BQBZGAKWSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@@H]1CCN(C=O)C[C@H]1C(=O)[O-] 575489038 352351249 /nfs/dbraw/zinc/35/12/49/352351249.db2.gz WEJXYIAWVASQMD-RNFRBKRXSA-N -1 0 171.196 0.185 10 0 ACAERM C[C@H]1CCN(C=O)C[C@H]1C(=O)[O-] 575489037 352351261 /nfs/dbraw/zinc/35/12/61/352351261.db2.gz WEJXYIAWVASQMD-NKWVEPMBSA-N -1 0 171.196 0.185 10 0 ACAERM O=C([O-])[C@@H](O)Cc1ccns1 575489418 352353130 /nfs/dbraw/zinc/35/31/30/352353130.db2.gz CXWHZSHWDXGAQP-YFKPBYRVSA-N -1 0 173.193 0.131 10 0 ACAERM O=C([O-])[C@H](O)Cc1ccns1 575489413 352353285 /nfs/dbraw/zinc/35/32/85/352353285.db2.gz CXWHZSHWDXGAQP-RXMQYKEDSA-N -1 0 173.193 0.131 10 0 ACAERM CC(C)C(C)(C)n1[n-]nnc1=N 575489471 352354122 /nfs/dbraw/zinc/35/41/22/352354122.db2.gz FKULCCOHTZITAP-UHFFFAOYSA-N -1 0 169.232 0.477 10 0 ACAERM O=C([O-])/C=C\C(=O)Nc1cnsc1 575490916 352359317 /nfs/dbraw/zinc/35/93/17/352359317.db2.gz XGMWQRSYIFTXHA-UPHRSURJSA-N -1 0 198.203 0.722 10 0 ACAERM O=C([O-])/C=C\C(=O)Nc1csnn1 575490828 352359490 /nfs/dbraw/zinc/35/94/90/352359490.db2.gz VEZAMAQOBMIUHL-UPHRSURJSA-N -1 0 199.191 0.117 10 0 ACAERM C[C@@H]1CCN(C#N)[C@@H]1C(=O)[O-] 575497004 352387631 /nfs/dbraw/zinc/38/76/31/352387631.db2.gz RDGBZUDEUIIZPS-RITPCOANSA-N -1 0 154.169 0.262 10 0 ACAERM Cc1ncc(C(=O)c2nc[nH]n2)s1 575491137 352360671 /nfs/dbraw/zinc/36/06/71/352360671.db2.gz RGQWOAVYKDQRKG-UHFFFAOYSA-N -1 0 194.219 0.801 10 0 ACAERM Cc1nccnc1[C@H]1C[C@H]1C(=O)[O-] 575491927 352364820 /nfs/dbraw/zinc/36/48/20/352364820.db2.gz NPXLISHIUFMNKN-NKWVEPMBSA-N -1 0 178.191 0.973 10 0 ACAERM Cc1nccnc1[C@@H]1C[C@@H]1C(=O)[O-] 575491929 352364860 /nfs/dbraw/zinc/36/48/60/352364860.db2.gz NPXLISHIUFMNKN-RQJHMYQMSA-N -1 0 178.191 0.973 10 0 ACAERM Cc1nccnc1[C@H]1C[C@@H]1C(=O)[O-] 575491926 352365024 /nfs/dbraw/zinc/36/50/24/352365024.db2.gz NPXLISHIUFMNKN-BQBZGAKWSA-N -1 0 178.191 0.973 10 0 ACAERM Cc1nccnc1[C@@H]1C[C@H]1C(=O)[O-] 575491928 352365083 /nfs/dbraw/zinc/36/50/83/352365083.db2.gz NPXLISHIUFMNKN-RNFRBKRXSA-N -1 0 178.191 0.973 10 0 ACAERM Cc1nccnc1/C=C/C(=O)[O-] 575492047 352365581 /nfs/dbraw/zinc/36/55/81/352365581.db2.gz SKNGHTYNNLNRLO-NSCUHMNNSA-N -1 0 164.164 0.883 10 0 ACAERM CCC(F)(F)c1nc(=N)n(C)[n-]1 575492187 352366325 /nfs/dbraw/zinc/36/63/25/352366325.db2.gz WAQJZMWAAPOJAU-UHFFFAOYSA-N -1 0 176.170 0.729 10 0 ACAERM O=C(N=c1nn[n-]s1)NC1CCC1 575492353 352366857 /nfs/dbraw/zinc/36/68/57/352366857.db2.gz CMWXEWFSILEVBW-UHFFFAOYSA-N -1 0 199.239 0.029 10 0 ACAERM C[C@H]1C[C@@H](N/C=C/C(=O)[O-])CO1 575492697 352368815 /nfs/dbraw/zinc/36/88/15/352368815.db2.gz MTIVREUBTIPFBI-AJFYLEMGSA-N -1 0 171.196 0.352 10 0 ACAERM CC(C(=O)[O-])=C1COC1 575492637 352368794 /nfs/dbraw/zinc/36/87/94/352368794.db2.gz BUDQEPJGAUYVJF-UHFFFAOYSA-N -1 0 128.127 0.418 10 0 ACAERM C[C@H]1C[C@H](N/C=C/C(=O)[O-])CO1 575492698 352369093 /nfs/dbraw/zinc/36/90/93/352369093.db2.gz MTIVREUBTIPFBI-VHJVCUAWSA-N -1 0 171.196 0.352 10 0 ACAERM Cc1ccc(C(=O)[O-])c(NO)n1 575492737 352369138 /nfs/dbraw/zinc/36/91/38/352369138.db2.gz GEGDZHBCTMIOFP-UHFFFAOYSA-N -1 0 168.152 0.889 10 0 ACAERM O=C([O-])[C@@H](O)C[C@@H]1CC1(F)F 575492908 352369539 /nfs/dbraw/zinc/36/95/39/352369539.db2.gz JRGXDRGGNYNPMW-DMTCNVIQSA-N -1 0 166.123 0.477 10 0 ACAERM O=C([O-])[C@@H](O)C[C@H]1CC1(F)F 575492920 352370231 /nfs/dbraw/zinc/37/02/31/352370231.db2.gz JRGXDRGGNYNPMW-IMJSIDKUSA-N -1 0 166.123 0.477 10 0 ACAERM O=C([O-])[C@H](O)C[C@H]1CC1(F)F 575492923 352370367 /nfs/dbraw/zinc/37/03/67/352370367.db2.gz JRGXDRGGNYNPMW-IUYQGCFVSA-N -1 0 166.123 0.477 10 0 ACAERM O=C([O-])[C@H](O)C[C@@H]1CC1(F)F 575492925 352370387 /nfs/dbraw/zinc/37/03/87/352370387.db2.gz JRGXDRGGNYNPMW-QWWZWVQMSA-N -1 0 166.123 0.477 10 0 ACAERM C=Cc1nc(C(=O)[O-])cn1C 575493067 352370848 /nfs/dbraw/zinc/37/08/48/352370848.db2.gz MKIPEHHSMCZJIE-UHFFFAOYSA-N -1 0 152.153 0.761 10 0 ACAERM O=CN[C@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 575493132 352370954 /nfs/dbraw/zinc/37/09/54/352370954.db2.gz NMONAHKGWSPKIR-LKEWCRSYSA-N -1 0 181.191 0.152 10 0 ACAERM O=CN[C@@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 575493436 352373078 /nfs/dbraw/zinc/37/30/78/352373078.db2.gz NMONAHKGWSPKIR-OOZYFLPDSA-N -1 0 181.191 0.152 10 0 ACAERM O=C([O-])C1CC(n2cnnc2)C1 575494053 352376640 /nfs/dbraw/zinc/37/66/40/352376640.db2.gz LJFVRYVHCGKQJM-UHFFFAOYSA-N -1 0 167.168 0.314 10 0 ACAERM O=C([O-])[C@H]1C[C@@H](n2cnnc2)C1 575494052 352376250 /nfs/dbraw/zinc/37/62/50/352376250.db2.gz LJFVRYVHCGKQJM-OLQVQODUSA-N -1 0 167.168 0.314 10 0 ACAERM CC12CN(C(N)=O)C(C(=O)[O-])(C1)C2 575494044 352376340 /nfs/dbraw/zinc/37/63/40/352376340.db2.gz UGMBQXXVYWSZRW-UHFFFAOYSA-N -1 0 184.195 0.004 10 0 ACAERM CC12CN(C=O)C(C(=O)[O-])(C1)C2 575494034 352376570 /nfs/dbraw/zinc/37/65/70/352376570.db2.gz TYXIJVGGHIUZIB-UHFFFAOYSA-N -1 0 169.180 0.082 10 0 ACAERM CC1CC(Cn2[n-]nnc2=N)C1 575494478 352378940 /nfs/dbraw/zinc/37/89/40/352378940.db2.gz XUFZKEJEVLOTGC-UHFFFAOYSA-N -1 0 167.216 0.132 10 0 ACAERM O=C([O-])/C=C/C=C1COC1 575495042 352381355 /nfs/dbraw/zinc/38/13/55/352381355.db2.gz VYIDGPFIGJNBRY-HNQUOIGGSA-N -1 0 140.138 0.584 10 0 ACAERM N#CN[C@@H]1CCC[C@H](C(=O)[O-])C1 575495930 352383964 /nfs/dbraw/zinc/38/39/64/352383964.db2.gz BHUPMLGREHMYAP-NKWVEPMBSA-N -1 0 168.196 0.700 10 0 ACAERM CN(C#N)C1CC(C(=O)[O-])C1 575495352 352382750 /nfs/dbraw/zinc/38/27/50/352382750.db2.gz ZXAZFFUCELCDEU-UHFFFAOYSA-N -1 0 154.169 0.262 10 0 ACAERM CN(C#N)[C@H]1C[C@@H](C(=O)[O-])C1 575495351 352382760 /nfs/dbraw/zinc/38/27/60/352382760.db2.gz ZXAZFFUCELCDEU-OLQVQODUSA-N -1 0 154.169 0.262 10 0 ACAERM C/C(C=C1COC1)=C/C(=O)[O-] 575495297 352382833 /nfs/dbraw/zinc/38/28/33/352382833.db2.gz YPZYXBWDVVIREQ-UTCJRWHESA-N -1 0 154.165 0.974 10 0 ACAERM N#CN[C@@H]1CCC[C@@H]1C(=O)[O-] 575495889 352383149 /nfs/dbraw/zinc/38/31/49/352383149.db2.gz AXKIUCBULJYHSL-NTSWFWBYSA-N -1 0 154.169 0.310 10 0 ACAERM N#CN[C@H]1CCC[C@@H]1C(=O)[O-] 575495894 352383172 /nfs/dbraw/zinc/38/31/72/352383172.db2.gz AXKIUCBULJYHSL-WDSKDSINSA-N -1 0 154.169 0.310 10 0 ACAERM C[C@H]1CN(C#N)C[C@@H]1C(=O)[O-] 575495857 352383204 /nfs/dbraw/zinc/38/32/04/352383204.db2.gz AJPZJWQLBVEPIT-WDSKDSINSA-N -1 0 154.169 0.120 10 0 ACAERM C[C@@H]1CN(C#N)C[C@H]1C(=O)[O-] 575495855 352383212 /nfs/dbraw/zinc/38/32/12/352383212.db2.gz AJPZJWQLBVEPIT-PHDIDXHHSA-N -1 0 154.169 0.120 10 0 ACAERM CC[C@](C)(NC#N)C(=O)[O-] 575495911 352383253 /nfs/dbraw/zinc/38/32/53/352383253.db2.gz BAHFMMOEOYGYDG-LURJTMIESA-N -1 0 142.158 0.310 10 0 ACAERM C[C@H]1CN(C#N)C[C@H]1C(=O)[O-] 575495854 352383287 /nfs/dbraw/zinc/38/32/87/352383287.db2.gz AJPZJWQLBVEPIT-NTSWFWBYSA-N -1 0 154.169 0.120 10 0 ACAERM N#CN[C@@H]1CCC[C@H]1C(=O)[O-] 575495890 352383303 /nfs/dbraw/zinc/38/33/03/352383303.db2.gz AXKIUCBULJYHSL-PHDIDXHHSA-N -1 0 154.169 0.310 10 0 ACAERM N#CNc1cncc(C(=O)[O-])c1 575495867 352383311 /nfs/dbraw/zinc/38/33/11/352383311.db2.gz AMVSQEDLRANKLZ-UHFFFAOYSA-N -1 0 163.136 0.673 10 0 ACAERM N#CN[C@H]1CCC[C@H]1C(=O)[O-] 575495892 352383353 /nfs/dbraw/zinc/38/33/53/352383353.db2.gz AXKIUCBULJYHSL-RITPCOANSA-N -1 0 154.169 0.310 10 0 ACAERM C[C@@H]1CN(C#N)C[C@@H]1C(=O)[O-] 575495856 352383510 /nfs/dbraw/zinc/38/35/10/352383510.db2.gz AJPZJWQLBVEPIT-RITPCOANSA-N -1 0 154.169 0.120 10 0 ACAERM N#CN1CCCCC[C@H]1C(=O)[O-] 575496012 352383878 /nfs/dbraw/zinc/38/38/78/352383878.db2.gz CTCKDPGMNPOFMC-ZETCQYMHSA-N -1 0 168.196 0.797 10 0 ACAERM CC(C)(C)[C@@H](NC#N)C(=O)[O-] 575496059 352383919 /nfs/dbraw/zinc/38/39/19/352383919.db2.gz DAVJOEKXYQQCCQ-YFKPBYRVSA-N -1 0 156.185 0.556 10 0 ACAERM CC(C)N(C#N)CC(=O)[O-] 575495956 352383922 /nfs/dbraw/zinc/38/39/22/352383922.db2.gz BRPMTEQMFWRMNW-UHFFFAOYSA-N -1 0 142.158 0.262 10 0 ACAERM N#CNc1cccnc1C(=O)[O-] 575495981 352383968 /nfs/dbraw/zinc/38/39/68/352383968.db2.gz CFFDPWRRRUKLJL-UHFFFAOYSA-N -1 0 163.136 0.673 10 0 ACAERM CC[C@H]1SC[C@H](C(=O)[O-])N1C#N 575496065 352384000 /nfs/dbraw/zinc/38/40/00/352384000.db2.gz DEPDGDONFUWGKK-PHDIDXHHSA-N -1 0 186.236 0.706 10 0 ACAERM N#CN[C@H]1CCC[C@@H](C(=O)[O-])C1 575495932 352384011 /nfs/dbraw/zinc/38/40/11/352384011.db2.gz BHUPMLGREHMYAP-RQJHMYQMSA-N -1 0 168.196 0.700 10 0 ACAERM N#CN[C@H]1CCC[C@H](C(=O)[O-])C1 575495929 352384015 /nfs/dbraw/zinc/38/40/15/352384015.db2.gz BHUPMLGREHMYAP-BQBZGAKWSA-N -1 0 168.196 0.700 10 0 ACAERM CC[C@H]1SC[C@@H](C(=O)[O-])N1C#N 575496064 352384053 /nfs/dbraw/zinc/38/40/53/352384053.db2.gz DEPDGDONFUWGKK-NTSWFWBYSA-N -1 0 186.236 0.706 10 0 ACAERM N#CN1CCCCC[C@@H]1C(=O)[O-] 575496011 352384112 /nfs/dbraw/zinc/38/41/12/352384112.db2.gz CTCKDPGMNPOFMC-SSDOTTSWSA-N -1 0 168.196 0.797 10 0 ACAERM CC[C@@H]1SC[C@H](C(=O)[O-])N1C#N 575496067 352384152 /nfs/dbraw/zinc/38/41/52/352384152.db2.gz DEPDGDONFUWGKK-RITPCOANSA-N -1 0 186.236 0.706 10 0 ACAERM CC[C@@](C)(NC#N)C(=O)[O-] 575495914 352384241 /nfs/dbraw/zinc/38/42/41/352384241.db2.gz BAHFMMOEOYGYDG-ZCFIWIBFSA-N -1 0 142.158 0.310 10 0 ACAERM N#CN[C@@H]1CCC[C@@H](C(=O)[O-])C1 575495931 352384244 /nfs/dbraw/zinc/38/42/44/352384244.db2.gz BHUPMLGREHMYAP-RNFRBKRXSA-N -1 0 168.196 0.700 10 0 ACAERM C[C@@]1(C(=O)[O-])CCN(C#N)C1 575496227 352384556 /nfs/dbraw/zinc/38/45/56/352384556.db2.gz GTWFVNIQJMSATN-SSDOTTSWSA-N -1 0 154.169 0.264 10 0 ACAERM Cc1cc(NC#N)c(C(=O)[O-])[nH]1 575496139 352384561 /nfs/dbraw/zinc/38/45/61/352384561.db2.gz DWQIUYFFJNZAGW-UHFFFAOYSA-N -1 0 165.152 0.914 10 0 ACAERM C[C@@H]1CCN(C#N)[C@@H](C(=O)[O-])C1 575496240 352384568 /nfs/dbraw/zinc/38/45/68/352384568.db2.gz HAOXPDQCMPRQRK-RNFRBKRXSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@]1(C(=O)[O-])CCN(C#N)C1 575496228 352384577 /nfs/dbraw/zinc/38/45/77/352384577.db2.gz GTWFVNIQJMSATN-ZETCQYMHSA-N -1 0 154.169 0.264 10 0 ACAERM C[C@H]1CCN(C#N)[C@H](C(=O)[O-])C1 575496237 352384598 /nfs/dbraw/zinc/38/45/98/352384598.db2.gz HAOXPDQCMPRQRK-BQBZGAKWSA-N -1 0 168.196 0.653 10 0 ACAERM N#CN1CCCC[C@@H]1C(=O)[O-] 575496215 352384611 /nfs/dbraw/zinc/38/46/11/352384611.db2.gz GESFTNDAEKYBNJ-ZCFIWIBFSA-N -1 0 154.169 0.407 10 0 ACAERM N#CNc1ccc(C(=O)[O-])cc1O 575496216 352384621 /nfs/dbraw/zinc/38/46/21/352384621.db2.gz GHMHERAEBZULCA-UHFFFAOYSA-N -1 0 178.147 0.983 10 0 ACAERM C[C@@H]1CCN(C#N)[C@H](C(=O)[O-])C1 575496242 352384633 /nfs/dbraw/zinc/38/46/33/352384633.db2.gz HAOXPDQCMPRQRK-RQJHMYQMSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CCN1C#N 575496159 352384641 /nfs/dbraw/zinc/38/46/41/352384641.db2.gz FCHFEYKQZVGLTD-NKWVEPMBSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CCN1C#N 575496163 352384647 /nfs/dbraw/zinc/38/46/47/352384647.db2.gz FCHFEYKQZVGLTD-RQJHMYQMSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@H]1CCN(C#N)[C@@H](C(=O)[O-])C1 575496239 352384671 /nfs/dbraw/zinc/38/46/71/352384671.db2.gz HAOXPDQCMPRQRK-NKWVEPMBSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCN(C#N)C1 575496222 352384673 /nfs/dbraw/zinc/38/46/73/352384673.db2.gz GMDBQVCZAPPLCA-MRVPVSSYSA-N -1 0 168.196 0.654 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])CCN1C#N 575496147 352384676 /nfs/dbraw/zinc/38/46/76/352384676.db2.gz FBDYYDLNJXXUID-NTSWFWBYSA-N -1 0 154.169 0.262 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CCN1C#N 575496156 352384690 /nfs/dbraw/zinc/38/46/90/352384690.db2.gz FCHFEYKQZVGLTD-BQBZGAKWSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@]1(C(=O)[O-])CCCN(C#N)C1 575496223 352384692 /nfs/dbraw/zinc/38/46/92/352384692.db2.gz GMDBQVCZAPPLCA-QMMMGPOBSA-N -1 0 168.196 0.654 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CCN1C#N 575496161 352384725 /nfs/dbraw/zinc/38/47/25/352384725.db2.gz FCHFEYKQZVGLTD-RNFRBKRXSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@H](C(=O)[O-])C1CN(C#N)C1 575496235 352384728 /nfs/dbraw/zinc/38/47/28/352384728.db2.gz GWVYZLZKBIAJLO-YFKPBYRVSA-N -1 0 154.169 0.120 10 0 ACAERM CC[C@@H]1SC[C@@H](C(=O)[O-])N1C#N 575496068 352384731 /nfs/dbraw/zinc/38/47/31/352384731.db2.gz DEPDGDONFUWGKK-WDSKDSINSA-N -1 0 186.236 0.706 10 0 ACAERM C[C@@H](C(=O)[O-])C1CN(C#N)C1 575496234 352384733 /nfs/dbraw/zinc/38/47/33/352384733.db2.gz GWVYZLZKBIAJLO-RXMQYKEDSA-N -1 0 154.169 0.120 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCN1C#N 575496153 352384735 /nfs/dbraw/zinc/38/47/35/352384735.db2.gz FBDYYDLNJXXUID-RITPCOANSA-N -1 0 154.169 0.262 10 0 ACAERM N#CN1CCCC[C@H]1C(=O)[O-] 575496214 352384785 /nfs/dbraw/zinc/38/47/85/352384785.db2.gz GESFTNDAEKYBNJ-LURJTMIESA-N -1 0 154.169 0.407 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])CCN1C#N 575496154 352384793 /nfs/dbraw/zinc/38/47/93/352384793.db2.gz FBDYYDLNJXXUID-WDSKDSINSA-N -1 0 154.169 0.262 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CCN1C#N 575496151 352384797 /nfs/dbraw/zinc/38/47/97/352384797.db2.gz FBDYYDLNJXXUID-PHDIDXHHSA-N -1 0 154.169 0.262 10 0 ACAERM N#CN[C@H]1CC[C@@H](C(=O)[O-])C1 575496349 352385188 /nfs/dbraw/zinc/38/51/88/352385188.db2.gz JGLJGJCWEBMEAJ-RITPCOANSA-N -1 0 154.169 0.310 10 0 ACAERM N#CN[C@@H]1CC[C@@H](C(=O)[O-])C1 575496348 352385241 /nfs/dbraw/zinc/38/52/41/352385241.db2.gz JGLJGJCWEBMEAJ-PHDIDXHHSA-N -1 0 154.169 0.310 10 0 ACAERM N#CN[C@@H]1CC[C@H](C(=O)[O-])C1 575496347 352385254 /nfs/dbraw/zinc/38/52/54/352385254.db2.gz JGLJGJCWEBMEAJ-NTSWFWBYSA-N -1 0 154.169 0.310 10 0 ACAERM CC(C)(CC(=O)[O-])NC#N 575496340 352385459 /nfs/dbraw/zinc/38/54/59/352385459.db2.gz IZSHSHSJNGIMFP-UHFFFAOYSA-N -1 0 142.158 0.310 10 0 ACAERM N#CN[C@H]1CC[C@H](C(=O)[O-])C1 575496350 352385556 /nfs/dbraw/zinc/38/55/56/352385556.db2.gz JGLJGJCWEBMEAJ-WDSKDSINSA-N -1 0 154.169 0.310 10 0 ACAERM O=C([O-])[C@H](O)c1c(F)cncc1F 575496552 352385889 /nfs/dbraw/zinc/38/58/89/352385889.db2.gz OLFDAHUUIMQPMN-ZCFIWIBFSA-N -1 0 189.117 0.478 10 0 ACAERM C[C@@H]1SC[C@@H](C(=O)[O-])N1C#N 575496467 352385914 /nfs/dbraw/zinc/38/59/14/352385914.db2.gz LFUYBBSLSOHLTR-WHFBIAKZSA-N -1 0 172.209 0.315 10 0 ACAERM N#CNc1cc(C(=O)[O-])ccn1 575496487 352385920 /nfs/dbraw/zinc/38/59/20/352385920.db2.gz MAJLJOGZUCFWMN-UHFFFAOYSA-N -1 0 163.136 0.673 10 0 ACAERM CC(C)(C)N(C#N)CC(=O)[O-] 575496675 352386433 /nfs/dbraw/zinc/38/64/33/352386433.db2.gz NYYBNOMMKJQAKU-UHFFFAOYSA-N -1 0 156.185 0.653 10 0 ACAERM C[C@H]1SC[C@H](C(=O)[O-])N1C#N 575496465 352385925 /nfs/dbraw/zinc/38/59/25/352385925.db2.gz LFUYBBSLSOHLTR-RFZPGFLSSA-N -1 0 172.209 0.315 10 0 ACAERM O=C([O-])[C@@H](O)c1c(F)cncc1F 575496546 352385955 /nfs/dbraw/zinc/38/59/55/352385955.db2.gz OLFDAHUUIMQPMN-LURJTMIESA-N -1 0 189.117 0.478 10 0 ACAERM C[C@H]1SC[C@@H](C(=O)[O-])N1C#N 575496466 352386013 /nfs/dbraw/zinc/38/60/13/352386013.db2.gz LFUYBBSLSOHLTR-UHNVWZDZSA-N -1 0 172.209 0.315 10 0 ACAERM N#CNc1ncccc1C(=O)[O-] 575496439 352386050 /nfs/dbraw/zinc/38/60/50/352386050.db2.gz KSJYAZOWDGJKOA-UHFFFAOYSA-N -1 0 163.136 0.673 10 0 ACAERM C[C@@H]1SC[C@H](C(=O)[O-])N1C#N 575496464 352386073 /nfs/dbraw/zinc/38/60/73/352386073.db2.gz LFUYBBSLSOHLTR-CRCLSJGQSA-N -1 0 172.209 0.315 10 0 ACAERM N#CNc1cccc(C(=O)[O-])n1 575496718 352386420 /nfs/dbraw/zinc/38/64/20/352386420.db2.gz ORROLYIVAAKAIM-UHFFFAOYSA-N -1 0 163.136 0.673 10 0 ACAERM CC(C)[C@@H](NC#N)C(=O)[O-] 575496998 352387466 /nfs/dbraw/zinc/38/74/66/352387466.db2.gz RCYGIQJXHYTHFP-RXMQYKEDSA-N -1 0 142.158 0.166 10 0 ACAERM N#CN1CC[C@@H](CC(=O)[O-])C1 575496936 352387483 /nfs/dbraw/zinc/38/74/83/352387483.db2.gz PDOFRPIWPSXGFG-LURJTMIESA-N -1 0 154.169 0.264 10 0 ACAERM C[C@H]1CCN(C#N)[C@@H]1C(=O)[O-] 575497005 352387492 /nfs/dbraw/zinc/38/74/92/352387492.db2.gz RDGBZUDEUIIZPS-WDSKDSINSA-N -1 0 154.169 0.262 10 0 ACAERM CC[C@]1(C(=O)[O-])CCCN1C#N 575497000 352387499 /nfs/dbraw/zinc/38/74/99/352387499.db2.gz RCZXJCJCHUZGHA-MRVPVSSYSA-N -1 0 168.196 0.797 10 0 ACAERM N#CN1CC[C@H](CC(=O)[O-])C1 575496937 352387530 /nfs/dbraw/zinc/38/75/30/352387530.db2.gz PDOFRPIWPSXGFG-ZCFIWIBFSA-N -1 0 154.169 0.264 10 0 ACAERM CC(C)[C@H](NC#N)C(=O)[O-] 575496999 352387541 /nfs/dbraw/zinc/38/75/41/352387541.db2.gz RCYGIQJXHYTHFP-YFKPBYRVSA-N -1 0 142.158 0.166 10 0 ACAERM CC[C@@]1(C(=O)[O-])CCCN1C#N 575497001 352387589 /nfs/dbraw/zinc/38/75/89/352387589.db2.gz RCZXJCJCHUZGHA-QMMMGPOBSA-N -1 0 168.196 0.797 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)C#N 575496962 352387600 /nfs/dbraw/zinc/38/76/00/352387600.db2.gz PXYHKZQLMMKKSA-RXMQYKEDSA-N -1 0 142.158 0.262 10 0 ACAERM C[C@@H]1CCN(C#N)[C@H]1C(=O)[O-] 575497003 352387602 /nfs/dbraw/zinc/38/76/02/352387602.db2.gz RDGBZUDEUIIZPS-PHDIDXHHSA-N -1 0 154.169 0.262 10 0 ACAERM N#CNC1(C(=O)[O-])CCCC1 575496976 352387653 /nfs/dbraw/zinc/38/76/53/352387653.db2.gz QNEXACOBFFQDSR-UHFFFAOYSA-N -1 0 154.169 0.454 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)C#N 575496963 352387715 /nfs/dbraw/zinc/38/77/15/352387715.db2.gz PXYHKZQLMMKKSA-YFKPBYRVSA-N -1 0 142.158 0.262 10 0 ACAERM N#CNc1ccnc(C(=O)[O-])c1 575496992 352387718 /nfs/dbraw/zinc/38/77/18/352387718.db2.gz QSFYIQGOBXBFGX-UHFFFAOYSA-N -1 0 163.136 0.095 10 0 ACAERM C[C@H]1CCN(C#N)[C@H]1C(=O)[O-] 575497002 352387728 /nfs/dbraw/zinc/38/77/28/352387728.db2.gz RDGBZUDEUIIZPS-NTSWFWBYSA-N -1 0 154.169 0.262 10 0 ACAERM N#CNc1ccc(C(=O)[O-])nc1 575497291 352388758 /nfs/dbraw/zinc/38/87/58/352388758.db2.gz UBGMTQIBGTWWHI-UHFFFAOYSA-N -1 0 163.136 0.673 10 0 ACAERM C[C@@H]1CCCN(C#N)[C@H]1C(=O)[O-] 575497294 352388928 /nfs/dbraw/zinc/38/89/28/352388928.db2.gz UDYXEPLRBYAGGE-RNFRBKRXSA-N -1 0 168.196 0.653 10 0 ACAERM N#CN1CCC[C@H](C(=O)[O-])C1 575497261 352388937 /nfs/dbraw/zinc/38/89/37/352388937.db2.gz SWAHMMZXTGSFEN-LURJTMIESA-N -1 0 154.169 0.264 10 0 ACAERM N#CN[C@@H]1CCCC[C@H]1C(=O)[O-] 575497287 352388965 /nfs/dbraw/zinc/38/89/65/352388965.db2.gz UAWHUOOBQJQUNR-RNFRBKRXSA-N -1 0 168.196 0.700 10 0 ACAERM C[C@H]1CCCN(C#N)[C@H]1C(=O)[O-] 575497293 352389035 /nfs/dbraw/zinc/38/90/35/352389035.db2.gz UDYXEPLRBYAGGE-NKWVEPMBSA-N -1 0 168.196 0.653 10 0 ACAERM N#CNC1(C(=O)[O-])CCCCC1 575497235 352389053 /nfs/dbraw/zinc/38/90/53/352389053.db2.gz RVSDNMMMTKYQDS-UHFFFAOYSA-N -1 0 168.196 0.845 10 0 ACAERM C[C@H]1CCCN(C#N)[C@@H]1C(=O)[O-] 575497292 352389062 /nfs/dbraw/zinc/38/90/62/352389062.db2.gz UDYXEPLRBYAGGE-BQBZGAKWSA-N -1 0 168.196 0.653 10 0 ACAERM N#CN[C@H]1CCCC[C@H]1C(=O)[O-] 575497288 352389118 /nfs/dbraw/zinc/38/91/18/352389118.db2.gz UAWHUOOBQJQUNR-RQJHMYQMSA-N -1 0 168.196 0.700 10 0 ACAERM N#CN[C@H]1CCCC[C@@H]1C(=O)[O-] 575497285 352389131 /nfs/dbraw/zinc/38/91/31/352389131.db2.gz UAWHUOOBQJQUNR-BQBZGAKWSA-N -1 0 168.196 0.700 10 0 ACAERM N#CN[C@@H]1CCCC[C@@H]1C(=O)[O-] 575497286 352389159 /nfs/dbraw/zinc/38/91/59/352389159.db2.gz UAWHUOOBQJQUNR-NKWVEPMBSA-N -1 0 168.196 0.700 10 0 ACAERM N#CN1CCC[C@@H](C(=O)[O-])C1 575497262 352389178 /nfs/dbraw/zinc/38/91/78/352389178.db2.gz SWAHMMZXTGSFEN-ZCFIWIBFSA-N -1 0 154.169 0.264 10 0 ACAERM CC(C)(CNC#N)C(=O)[O-] 575497263 352389192 /nfs/dbraw/zinc/38/91/92/352389192.db2.gz SWEWBDVGSSNSDR-UHFFFAOYSA-N -1 0 142.158 0.168 10 0 ACAERM N#CNc1cnccc1C(=O)[O-] 575497298 352389387 /nfs/dbraw/zinc/38/93/87/352389387.db2.gz UHEUBYALJSXANL-UHFFFAOYSA-N -1 0 163.136 0.673 10 0 ACAERM COC1(C(=O)[O-])CCN(C#N)CC1 575497448 352389480 /nfs/dbraw/zinc/38/94/80/352389480.db2.gz HLCKPEMOMPPQLC-UHFFFAOYSA-N -1 0 184.195 0.033 10 0 ACAERM C[C@@H]1CCCN(C#N)[C@@H]1C(=O)[O-] 575497295 352389489 /nfs/dbraw/zinc/38/94/89/352389489.db2.gz UDYXEPLRBYAGGE-RQJHMYQMSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@H]1CN(C#N)CC[C@@H]1C(=O)[O-] 575497310 352389494 /nfs/dbraw/zinc/38/94/94/352389494.db2.gz ULZDEYRGKQINLJ-BQBZGAKWSA-N -1 0 168.196 0.510 10 0 ACAERM O=C([O-])C(=O)c1c(F)cncc1F 575497380 352389538 /nfs/dbraw/zinc/38/95/38/352389538.db2.gz XMTJCJCAQOAKSF-UHFFFAOYSA-N -1 0 187.101 0.627 10 0 ACAERM C[C@@H]1CN(C#N)CC[C@H]1C(=O)[O-] 575497312 352389614 /nfs/dbraw/zinc/38/96/14/352389614.db2.gz ULZDEYRGKQINLJ-RNFRBKRXSA-N -1 0 168.196 0.510 10 0 ACAERM C[C@H]1CN(C#N)CC[C@H]1C(=O)[O-] 575497311 352389676 /nfs/dbraw/zinc/38/96/76/352389676.db2.gz ULZDEYRGKQINLJ-NKWVEPMBSA-N -1 0 168.196 0.510 10 0 ACAERM C[C@@H]1CN(C#N)CC[C@@H]1C(=O)[O-] 575497313 352389788 /nfs/dbraw/zinc/38/97/88/352389788.db2.gz ULZDEYRGKQINLJ-RQJHMYQMSA-N -1 0 168.196 0.510 10 0 ACAERM N#CNCC1(C(=O)[O-])CCC1 575497558 352390198 /nfs/dbraw/zinc/39/01/98/352390198.db2.gz WNMKITONBPVWTD-UHFFFAOYSA-N -1 0 154.169 0.312 10 0 ACAERM N#CN1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-] 575497545 352390209 /nfs/dbraw/zinc/39/02/09/352390209.db2.gz IQXUBOCIVAGKFC-XLPZGREQSA-N -1 0 180.207 0.653 10 0 ACAERM N#CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-] 575497538 352390229 /nfs/dbraw/zinc/39/02/29/352390229.db2.gz IQXUBOCIVAGKFC-BIIVOSGPSA-N -1 0 180.207 0.653 10 0 ACAERM N#CN1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] 575497544 352390239 /nfs/dbraw/zinc/39/02/39/352390239.db2.gz IQXUBOCIVAGKFC-RNJXMRFFSA-N -1 0 180.207 0.653 10 0 ACAERM Cc1nc(C)c(F)c(C(=O)[O-])n1 575497598 352390264 /nfs/dbraw/zinc/39/02/64/352390264.db2.gz ZOJCOGGEIJLKGJ-UHFFFAOYSA-N -1 0 170.143 0.931 10 0 ACAERM N#CNc1cccc(C(=O)[O-])c1O 575497518 352390399 /nfs/dbraw/zinc/39/03/99/352390399.db2.gz VXGCPYBBXCKOPS-UHFFFAOYSA-N -1 0 178.147 0.983 10 0 ACAERM N#CN1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] 575497542 352390413 /nfs/dbraw/zinc/39/04/13/352390413.db2.gz IQXUBOCIVAGKFC-FXQIFTODSA-N -1 0 180.207 0.653 10 0 ACAERM C[C@H](NC#N)[C@H](C)C(=O)[O-] 575497708 352390703 /nfs/dbraw/zinc/39/07/03/352390703.db2.gz YYSATJSLMYADFZ-WHFBIAKZSA-N -1 0 142.158 0.166 10 0 ACAERM C[C@@H](NC#N)[C@@H](C)C(=O)[O-] 575497706 352390757 /nfs/dbraw/zinc/39/07/57/352390757.db2.gz YYSATJSLMYADFZ-RFZPGFLSSA-N -1 0 142.158 0.166 10 0 ACAERM N#CNc1cc(C(=O)[O-])ccc1O 575497663 352390816 /nfs/dbraw/zinc/39/08/16/352390816.db2.gz YAIHOUVRVDJGDQ-UHFFFAOYSA-N -1 0 178.147 0.983 10 0 ACAERM O=C([O-])C(=O)C[C@H]1CC1(F)F 575497651 352390827 /nfs/dbraw/zinc/39/08/27/352390827.db2.gz XNVLNSHLPNWIPZ-VKHMYHEASA-N -1 0 164.107 0.685 10 0 ACAERM N#CN1CCSC[C@@H]1CC(=O)[O-] 575497624 352390849 /nfs/dbraw/zinc/39/08/49/352390849.db2.gz XBRDGLDCGUONNV-LURJTMIESA-N -1 0 186.236 0.360 10 0 ACAERM C[C@H](NC#N)[C@@H](C)C(=O)[O-] 575497707 352390866 /nfs/dbraw/zinc/39/08/66/352390866.db2.gz YYSATJSLMYADFZ-UHNVWZDZSA-N -1 0 142.158 0.166 10 0 ACAERM C[C@@]1(C(=O)[O-])CCCN1C#N 575497657 352390964 /nfs/dbraw/zinc/39/09/64/352390964.db2.gz XXBJTWFAZVTYFP-ZETCQYMHSA-N -1 0 154.169 0.407 10 0 ACAERM C[C@]1(C(=O)[O-])CCCN1C#N 575497656 352391040 /nfs/dbraw/zinc/39/10/40/352391040.db2.gz XXBJTWFAZVTYFP-SSDOTTSWSA-N -1 0 154.169 0.407 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)NC#N 575497705 352391304 /nfs/dbraw/zinc/39/13/04/352391304.db2.gz YYSATJSLMYADFZ-CRCLSJGQSA-N -1 0 142.158 0.166 10 0 ACAERM O=C([O-])C(=O)C[C@@H]1CC1(F)F 575497650 352391147 /nfs/dbraw/zinc/39/11/47/352391147.db2.gz XNVLNSHLPNWIPZ-GSVOUGTGSA-N -1 0 164.107 0.685 10 0 ACAERM N#CN1CCSC[C@H]1CC(=O)[O-] 575497625 352391169 /nfs/dbraw/zinc/39/11/69/352391169.db2.gz XBRDGLDCGUONNV-ZCFIWIBFSA-N -1 0 186.236 0.360 10 0 ACAERM CN(C#N)C(C)(C)C(=O)[O-] 575497662 352391301 /nfs/dbraw/zinc/39/13/01/352391301.db2.gz XXRPLBHJBMOZLB-UHFFFAOYSA-N -1 0 142.158 0.262 10 0 ACAERM CN(C#N)c1nc(C(=O)[O-])cs1 575497866 352391511 /nfs/dbraw/zinc/39/15/11/352391511.db2.gz NIFXOVBYHUPNGS-UHFFFAOYSA-N -1 0 183.192 0.759 10 0 ACAERM CN(C#N)C1(C(=O)[O-])CCC1 575497788 352391580 /nfs/dbraw/zinc/39/15/80/352391580.db2.gz ZZXQBFYFNCVPSQ-UHFFFAOYSA-N -1 0 154.169 0.407 10 0 ACAERM CN(C#N)C1(C(=O)[O-])CCCC1 575497770 352391593 /nfs/dbraw/zinc/39/15/93/352391593.db2.gz ZQLJPSSKWGDOLO-UHFFFAOYSA-N -1 0 168.196 0.797 10 0 ACAERM C[C@](NC#N)(C(=O)[O-])C1CC1 575497773 352391699 /nfs/dbraw/zinc/39/16/99/352391699.db2.gz ZTSZPFJBENQOGB-SSDOTTSWSA-N -1 0 154.169 0.310 10 0 ACAERM N#CNC1CCC(C(=O)[O-])CC1 575497767 352391792 /nfs/dbraw/zinc/39/17/92/352391792.db2.gz ZOVOPVMNJCECLC-UHFFFAOYSA-N -1 0 168.196 0.700 10 0 ACAERM C[C@@](NC#N)(C(=O)[O-])C1CC1 575497774 352391801 /nfs/dbraw/zinc/39/18/01/352391801.db2.gz ZTSZPFJBENQOGB-ZETCQYMHSA-N -1 0 154.169 0.310 10 0 ACAERM C[C@@H](C(=O)[O-])N(C#N)C1CC1 575498009 352393175 /nfs/dbraw/zinc/39/31/75/352393175.db2.gz QJQGPXTXFZQDFE-YFKPBYRVSA-N -1 0 154.169 0.405 10 0 ACAERM C[C@H](C(=O)[O-])N(C#N)C1CC1 575498008 352393239 /nfs/dbraw/zinc/39/32/39/352393239.db2.gz QJQGPXTXFZQDFE-RXMQYKEDSA-N -1 0 154.169 0.405 10 0 ACAERM O=C1N=NCN1[C@H]1C[C@H](C(=O)[O-])C1 575498082 352393335 /nfs/dbraw/zinc/39/33/35/352393335.db2.gz RHXYROCONNJTMS-URHBZAFASA-N -1 0 183.167 0.019 10 0 ACAERM CC(C)[C@]1(C(=O)[O-])CCN(C#N)C1 575498360 352394530 /nfs/dbraw/zinc/39/45/30/352394530.db2.gz XUXIDEBFCAHSMD-VIFPVBQESA-N -1 0 182.223 0.900 10 0 ACAERM CC(C)[C@@]1(C(=O)[O-])CCN(C#N)C1 575498358 352394660 /nfs/dbraw/zinc/39/46/60/352394660.db2.gz XUXIDEBFCAHSMD-SECBINFHSA-N -1 0 182.223 0.900 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])CCCN1C#N 575498471 352395010 /nfs/dbraw/zinc/39/50/10/352395010.db2.gz YRQQQDXZTRYACF-BQBZGAKWSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCCN1C#N 575498476 352395044 /nfs/dbraw/zinc/39/50/44/352395044.db2.gz YRQQQDXZTRYACF-RQJHMYQMSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@@H]1[C@H](C(=O)[O-])CCCN1C#N 575498474 352395185 /nfs/dbraw/zinc/39/51/85/352395185.db2.gz YRQQQDXZTRYACF-RNFRBKRXSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])CCCN1C#N 575498472 352395349 /nfs/dbraw/zinc/39/53/49/352395349.db2.gz YRQQQDXZTRYACF-NKWVEPMBSA-N -1 0 168.196 0.653 10 0 ACAERM C[C@@H]1CCN(C#N)C[C@H]1C(=O)[O-] 575499683 352402873 /nfs/dbraw/zinc/40/28/73/352402873.db2.gz AOHLPMKXYYZGGX-RNFRBKRXSA-N -1 0 168.196 0.510 10 0 ACAERM C[C@@H]1CCN(C#N)C[C@@H]1C(=O)[O-] 575499693 352403057 /nfs/dbraw/zinc/40/30/57/352403057.db2.gz AOHLPMKXYYZGGX-RQJHMYQMSA-N -1 0 168.196 0.510 10 0 ACAERM C[C@H]1CCN(C#N)C[C@@H]1C(=O)[O-] 575499678 352403141 /nfs/dbraw/zinc/40/31/41/352403141.db2.gz AOHLPMKXYYZGGX-BQBZGAKWSA-N -1 0 168.196 0.510 10 0 ACAERM C[C@H]1CCN(C#N)C[C@H]1C(=O)[O-] 575499680 352403217 /nfs/dbraw/zinc/40/32/17/352403217.db2.gz AOHLPMKXYYZGGX-NKWVEPMBSA-N -1 0 168.196 0.510 10 0 ACAERM N#CN[C@H](C(=O)[O-])C1CCC1 575500193 352406073 /nfs/dbraw/zinc/40/60/73/352406073.db2.gz DWPLXLVXCSYARI-LURJTMIESA-N -1 0 154.169 0.310 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])CN(C#N)C1 575500262 352406107 /nfs/dbraw/zinc/40/61/07/352406107.db2.gz FISBRMIJVVHIIZ-RNFRBKRXSA-N -1 0 168.196 0.510 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CN(C#N)C1 575500264 352406110 /nfs/dbraw/zinc/40/61/10/352406110.db2.gz FISBRMIJVVHIIZ-RQJHMYQMSA-N -1 0 168.196 0.510 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])CN(C#N)C1 575500259 352406147 /nfs/dbraw/zinc/40/61/47/352406147.db2.gz FISBRMIJVVHIIZ-BQBZGAKWSA-N -1 0 168.196 0.510 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CN(C#N)C1 575500261 352406239 /nfs/dbraw/zinc/40/62/39/352406239.db2.gz FISBRMIJVVHIIZ-NKWVEPMBSA-N -1 0 168.196 0.510 10 0 ACAERM N#CN[C@@H](C(=O)[O-])C1CCC1 575500195 352406246 /nfs/dbraw/zinc/40/62/46/352406246.db2.gz DWPLXLVXCSYARI-ZCFIWIBFSA-N -1 0 154.169 0.310 10 0 ACAERM N#CN1CC2CC1(C(=O)[O-])C2 575500581 352407579 /nfs/dbraw/zinc/40/75/79/352407579.db2.gz GNJAJCALDQWIDT-UHFFFAOYSA-N -1 0 152.153 0.016 10 0 ACAERM CC12CN(C#N)C(C(=O)[O-])(C1)C2 575501075 352410158 /nfs/dbraw/zinc/41/01/58/352410158.db2.gz IHAMZNZOPOMUKY-UHFFFAOYSA-N -1 0 166.180 0.407 10 0 ACAERM N#CNC1(CC(=O)[O-])CC1 575501344 352411919 /nfs/dbraw/zinc/41/19/19/352411919.db2.gz KMUXSGQCKHYPCQ-UHFFFAOYSA-N -1 0 140.142 0.064 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](C2CC2)C1 575501822 352413963 /nfs/dbraw/zinc/41/39/63/352413963.db2.gz ODGSRYSGRKSWQF-BQBZGAKWSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])CN1C#N 575501838 352414026 /nfs/dbraw/zinc/41/40/26/352414026.db2.gz OKDXRJDJYHHMTF-RNFRBKRXSA-N -1 0 168.196 0.653 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](C2CC2)C1 575501824 352414060 /nfs/dbraw/zinc/41/40/60/352414060.db2.gz ODGSRYSGRKSWQF-RNFRBKRXSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@H]1CC[C@@H](C(=O)[O-])CN1C#N 575501837 352414067 /nfs/dbraw/zinc/41/40/67/352414067.db2.gz OKDXRJDJYHHMTF-NKWVEPMBSA-N -1 0 168.196 0.653 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](C2CC2)C1 575501825 352414069 /nfs/dbraw/zinc/41/40/69/352414069.db2.gz ODGSRYSGRKSWQF-RQJHMYQMSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@@H]1CC[C@H](C(=O)[O-])CN1C#N 575501839 352414086 /nfs/dbraw/zinc/41/40/86/352414086.db2.gz OKDXRJDJYHHMTF-RQJHMYQMSA-N -1 0 168.196 0.653 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](C2CC2)C1 575501823 352414098 /nfs/dbraw/zinc/41/40/98/352414098.db2.gz ODGSRYSGRKSWQF-NKWVEPMBSA-N -1 0 156.181 0.886 10 0 ACAERM C[C@H]1CC[C@H](C(=O)[O-])CN1C#N 575501836 352414216 /nfs/dbraw/zinc/41/42/16/352414216.db2.gz OKDXRJDJYHHMTF-BQBZGAKWSA-N -1 0 168.196 0.653 10 0 ACAERM CC[C@H]1[C@@H](C(=O)[O-])CCN1C#N 575502242 352416108 /nfs/dbraw/zinc/41/61/08/352416108.db2.gz UKEJHGYJIFZBEP-BQBZGAKWSA-N -1 0 168.196 0.653 10 0 ACAERM N#CNc1ccncc1C(=O)[O-] 575502157 352416133 /nfs/dbraw/zinc/41/61/33/352416133.db2.gz RTJFUPNAGPGAAA-UHFFFAOYSA-N -1 0 163.136 0.095 10 0 ACAERM CC[C@H]1[C@H](C(=O)[O-])CCN1C#N 575502250 352416351 /nfs/dbraw/zinc/41/63/51/352416351.db2.gz UKEJHGYJIFZBEP-RQJHMYQMSA-N -1 0 168.196 0.653 10 0 ACAERM CC[C@@H]1[C@@H](C(=O)[O-])CCN1C#N 575502245 352416381 /nfs/dbraw/zinc/41/63/81/352416381.db2.gz UKEJHGYJIFZBEP-NKWVEPMBSA-N -1 0 168.196 0.653 10 0 ACAERM CC[C@@H]1[C@H](C(=O)[O-])CCN1C#N 575502248 352416390 /nfs/dbraw/zinc/41/63/90/352416390.db2.gz UKEJHGYJIFZBEP-RNFRBKRXSA-N -1 0 168.196 0.653 10 0 ACAERM CS[C@@]1(C(=O)[O-])CCCOC1 575502287 352416796 /nfs/dbraw/zinc/41/67/96/352416796.db2.gz VKSMHCPBBJHLQB-ZETCQYMHSA-N -1 0 176.237 0.983 10 0 ACAERM CS[C@]1(C(=O)[O-])CCCOC1 575502285 352416990 /nfs/dbraw/zinc/41/69/90/352416990.db2.gz VKSMHCPBBJHLQB-SSDOTTSWSA-N -1 0 176.237 0.983 10 0 ACAERM C[C@H](CN(C)C#N)C(=O)[O-] 575502455 352417620 /nfs/dbraw/zinc/41/76/20/352417620.db2.gz VRZHFRFNZXCVMK-RXMQYKEDSA-N -1 0 142.158 0.120 10 0 ACAERM C[C@@H](CN(C)C#N)C(=O)[O-] 575502456 352417750 /nfs/dbraw/zinc/41/77/50/352417750.db2.gz VRZHFRFNZXCVMK-YFKPBYRVSA-N -1 0 142.158 0.120 10 0 ACAERM CO[C@]1(C(=O)[O-])CCCN(C#N)C1 575502791 352418743 /nfs/dbraw/zinc/41/87/43/352418743.db2.gz XNDXOFZPEJWYAI-MRVPVSSYSA-N -1 0 184.195 0.033 10 0 ACAERM CC(C)[C@H]1C[C@](O)(C(=O)[O-])CO1 575502796 352418751 /nfs/dbraw/zinc/41/87/51/352418751.db2.gz XPCVNAHJKKGNJW-HTRCEHHLSA-N -1 0 174.196 0.247 10 0 ACAERM CC(C)[C@@H]1C[C@](O)(C(=O)[O-])CO1 575502797 352418753 /nfs/dbraw/zinc/41/87/53/352418753.db2.gz XPCVNAHJKKGNJW-POYBYMJQSA-N -1 0 174.196 0.247 10 0 ACAERM CO[C@@]1(C(=O)[O-])CCCN(C#N)C1 575502793 352418810 /nfs/dbraw/zinc/41/88/10/352418810.db2.gz XNDXOFZPEJWYAI-QMMMGPOBSA-N -1 0 184.195 0.033 10 0 ACAERM CC(C)[C@H]1C[C@@](O)(C(=O)[O-])CO1 575502799 352418930 /nfs/dbraw/zinc/41/89/30/352418930.db2.gz XPCVNAHJKKGNJW-SVRRBLITSA-N -1 0 174.196 0.247 10 0 ACAERM CC(C)[C@@H]1C[C@@](O)(C(=O)[O-])CO1 575502801 352418971 /nfs/dbraw/zinc/41/89/71/352418971.db2.gz XPCVNAHJKKGNJW-XPUUQOCRSA-N -1 0 174.196 0.247 10 0 ACAERM Cc1noc(=N[C@@H]2C=CCC2)[n-]1 575503191 352420626 /nfs/dbraw/zinc/42/06/26/352420626.db2.gz FYCVGKBMDRKXCH-SSDOTTSWSA-N -1 0 165.196 0.930 10 0 ACAERM CCS[C@]1(C(=O)[O-])CCOC1 575503182 352420630 /nfs/dbraw/zinc/42/06/30/352420630.db2.gz FNQBUXOTOZIMLS-SSDOTTSWSA-N -1 0 176.237 0.983 10 0 ACAERM CCS[C@@]1(C(=O)[O-])CCOC1 575503183 352420640 /nfs/dbraw/zinc/42/06/40/352420640.db2.gz FNQBUXOTOZIMLS-ZETCQYMHSA-N -1 0 176.237 0.983 10 0 ACAERM Cc1noc(=N[C@H]2C=CCC2)[n-]1 575503192 352421038 /nfs/dbraw/zinc/42/10/38/352421038.db2.gz FYCVGKBMDRKXCH-ZETCQYMHSA-N -1 0 165.196 0.930 10 0 ACAERM C[C@H]1CCN(C(N)=O)C[C@H]1C(=O)[O-] 575504072 352425062 /nfs/dbraw/zinc/42/50/62/352425062.db2.gz CUOYOQUUEMRDGV-NTSWFWBYSA-N -1 0 186.211 0.108 10 0 ACAERM C[C@@H]1CCN(C(N)=O)C[C@H]1C(=O)[O-] 575504076 352425181 /nfs/dbraw/zinc/42/51/81/352425181.db2.gz CUOYOQUUEMRDGV-PHDIDXHHSA-N -1 0 186.211 0.108 10 0 ACAERM O=C([O-])[C@H](O)CC1CC=CC1 575504032 352425190 /nfs/dbraw/zinc/42/51/90/352425190.db2.gz CSJXCCJHMIJKBG-SSDOTTSWSA-N -1 0 156.181 0.788 10 0 ACAERM C[C@H]1CCN(C(N)=O)C[C@@H]1C(=O)[O-] 575504078 352425304 /nfs/dbraw/zinc/42/53/04/352425304.db2.gz CUOYOQUUEMRDGV-WDSKDSINSA-N -1 0 186.211 0.108 10 0 ACAERM Cc1nc(-c2noc(=N)[n-]2)cs1 575503977 352425416 /nfs/dbraw/zinc/42/54/16/352425416.db2.gz ASFBTMAXOJGLSE-UHFFFAOYSA-N -1 0 182.208 0.914 10 0 ACAERM C[C@@H]1CCN(C(N)=O)C[C@@H]1C(=O)[O-] 575504077 352425527 /nfs/dbraw/zinc/42/55/27/352425527.db2.gz CUOYOQUUEMRDGV-RITPCOANSA-N -1 0 186.211 0.108 10 0 ACAERM O=C([O-])[C@@H](O)CC1CC=CC1 575504034 352425578 /nfs/dbraw/zinc/42/55/78/352425578.db2.gz CSJXCCJHMIJKBG-ZETCQYMHSA-N -1 0 156.181 0.788 10 0 ACAERM CN=c1[n-]c(-c2csc(C)n2)no1 575504186 352425917 /nfs/dbraw/zinc/42/59/17/352425917.db2.gz FHYALSMPFNFVRV-UHFFFAOYSA-N -1 0 196.235 0.965 10 0 ACAERM C/C(=C\CNC#N)C(=O)[O-] 575505150 352429517 /nfs/dbraw/zinc/42/95/17/352429517.db2.gz UEPSWLBNKHWZTG-GORDUTHDSA-N -1 0 140.142 0.088 10 0 ACAERM Cc1c[nH]c(CN=c2nc[n-]s2)n1 575505121 352429602 /nfs/dbraw/zinc/42/96/02/352429602.db2.gz TXBNZGXVNFWJJS-UHFFFAOYSA-N -1 0 195.251 0.604 10 0 ACAERM C/C(=C/CNC#N)C(=O)[O-] 575505149 352429628 /nfs/dbraw/zinc/42/96/28/352429628.db2.gz UEPSWLBNKHWZTG-DJWKRKHSSA-N -1 0 140.142 0.088 10 0 ACAERM O=C([O-])C(=O)CC1CC=CC1 575505221 352430205 /nfs/dbraw/zinc/43/02/05/352430205.db2.gz VVTLAGGFWWNMII-UHFFFAOYSA-N -1 0 154.165 0.996 10 0 ACAERM N=c1nn[n-]n1C[C@H]1C[C@@H]2C[C@@H]2C1 575505241 352430459 /nfs/dbraw/zinc/43/04/59/352430459.db2.gz XDOHESZGGOKTKI-KVSKUHBBSA-N -1 0 179.227 0.132 10 0 ACAERM Cn1c([C@H](O)C(=O)[O-])cnc1Cl 575507247 352439726 /nfs/dbraw/zinc/43/97/26/352439726.db2.gz LAXFHTUUBVIMED-BYPYZUCNSA-N -1 0 190.586 0.192 10 0 ACAERM Cn1c([C@@H](O)C(=O)[O-])cnc1Cl 575507250 352439842 /nfs/dbraw/zinc/43/98/42/352439842.db2.gz LAXFHTUUBVIMED-SCSAIBSYSA-N -1 0 190.586 0.192 10 0 ACAERM CC[C@@H]1C[C@@](O)(C(=O)[O-])CO1 575507330 352440798 /nfs/dbraw/zinc/44/07/98/352440798.db2.gz DKUZNCNJQKEJIH-VDTYLAMSSA-N -1 0 160.169 0.001 10 0 ACAERM CC[C@H]1C[C@](O)(C(=O)[O-])CO1 575507327 352440821 /nfs/dbraw/zinc/44/08/21/352440821.db2.gz DKUZNCNJQKEJIH-CAHLUQPWSA-N -1 0 160.169 0.001 10 0 ACAERM CC[C@H]1C[C@@](O)(C(=O)[O-])CO1 575507328 352440962 /nfs/dbraw/zinc/44/09/62/352440962.db2.gz DKUZNCNJQKEJIH-FSPLSTOPSA-N -1 0 160.169 0.001 10 0 ACAERM CC[C@@H]1C[C@](O)(C(=O)[O-])CO1 575507329 352441111 /nfs/dbraw/zinc/44/11/11/352441111.db2.gz DKUZNCNJQKEJIH-IYSWYEEDSA-N -1 0 160.169 0.001 10 0 ACAERM CSCCc1noc(=N)[n-]1 575508383 352446936 /nfs/dbraw/zinc/44/69/36/352446936.db2.gz PXQSIBLLGZDSTC-UHFFFAOYSA-N -1 0 159.214 0.388 10 0 ACAERM CN=c1[n-]c(CCSC)no1 575508321 352447179 /nfs/dbraw/zinc/44/71/79/352447179.db2.gz PONFNJJJCWNRJM-UHFFFAOYSA-N -1 0 173.241 0.439 10 0 ACAERM CC[C@H]1C[C@@H](N=c2nc[n-]s2)CO1 575510115 352458073 /nfs/dbraw/zinc/45/80/73/352458073.db2.gz VSYZTWILCKKWDJ-RQJHMYQMSA-N -1 0 199.279 0.939 10 0 ACAERM CC[C@@H]1C[C@H](N=c2nc[n-]s2)CO1 575510113 352458223 /nfs/dbraw/zinc/45/82/23/352458223.db2.gz VSYZTWILCKKWDJ-NKWVEPMBSA-N -1 0 199.279 0.939 10 0 ACAERM CC[C@H]1C[C@H](N=c2nc[n-]s2)CO1 575510112 352458269 /nfs/dbraw/zinc/45/82/69/352458269.db2.gz VSYZTWILCKKWDJ-BQBZGAKWSA-N -1 0 199.279 0.939 10 0 ACAERM CC[C@@H]1C[C@@H](N=c2nc[n-]s2)CO1 575510114 352458278 /nfs/dbraw/zinc/45/82/78/352458278.db2.gz VSYZTWILCKKWDJ-RNFRBKRXSA-N -1 0 199.279 0.939 10 0 ACAERM Cc1ncc(-c2nc(=N)s[n-]2)n1C 575510624 352461562 /nfs/dbraw/zinc/46/15/62/352461562.db2.gz HWVXBQUOQYMEDU-UHFFFAOYSA-N -1 0 195.251 0.660 10 0 ACAERM O=C([O-])c1cc(CNO)cs1 575511696 352467735 /nfs/dbraw/zinc/46/77/35/352467735.db2.gz VVRSTPNCDCAWSL-UHFFFAOYSA-N -1 0 173.193 0.925 10 0 ACAERM NOCc1csc(C(=O)[O-])c1 575511716 352467979 /nfs/dbraw/zinc/46/79/79/352467979.db2.gz WJUGIIOTQMMRPE-UHFFFAOYSA-N -1 0 173.193 0.837 10 0 ACAERM Cc1ncc([C@H]2C[C@@H]2C(=O)[O-])n1C 575511883 352469462 /nfs/dbraw/zinc/46/94/62/352469462.db2.gz XTNQUJGINMDFLG-BQBZGAKWSA-N -1 0 180.207 0.917 10 0 ACAERM N/C(=C/c1cncs1)C(=O)[O-] 575511855 352469515 /nfs/dbraw/zinc/46/95/15/352469515.db2.gz XHUBFDOZFLIMGA-ORCRQEGFSA-N -1 0 170.193 0.527 10 0 ACAERM Cc1ncc([C@@H]2C[C@@H]2C(=O)[O-])n1C 575511891 352469518 /nfs/dbraw/zinc/46/95/18/352469518.db2.gz XTNQUJGINMDFLG-RQJHMYQMSA-N -1 0 180.207 0.917 10 0 ACAERM Cc1ncc([C@@H]2C[C@H]2C(=O)[O-])n1C 575511888 352469550 /nfs/dbraw/zinc/46/95/50/352469550.db2.gz XTNQUJGINMDFLG-RNFRBKRXSA-N -1 0 180.207 0.917 10 0 ACAERM N/C(=C\c1cncs1)C(=O)[O-] 575511854 352469571 /nfs/dbraw/zinc/46/95/71/352469571.db2.gz XHUBFDOZFLIMGA-KTAJNNJTSA-N -1 0 170.193 0.527 10 0 ACAERM Cc1ncc([C@H]2C[C@H]2C(=O)[O-])n1C 575511886 352469583 /nfs/dbraw/zinc/46/95/83/352469583.db2.gz XTNQUJGINMDFLG-NKWVEPMBSA-N -1 0 180.207 0.917 10 0 ACAERM Cn1cncc1C(F)(F)C(=O)[O-] 575511938 352469647 /nfs/dbraw/zinc/46/96/47/352469647.db2.gz BFTWYARZLILEFZ-UHFFFAOYSA-N -1 0 176.122 0.597 10 0 ACAERM O=C1OCCN1[C@H]1C[C@H](C(=O)[O-])C1 575512028 352470134 /nfs/dbraw/zinc/47/01/34/352470134.db2.gz DKNOUOOCCBTBIX-IZLXSQMJSA-N -1 0 185.179 0.302 10 0 ACAERM Cn1cncc1C(C)(C)C(=O)[O-] 575511974 352470260 /nfs/dbraw/zinc/47/02/60/352470260.db2.gz CEAJNOXKQWOKQA-UHFFFAOYSA-N -1 0 168.196 0.782 10 0 ACAERM CC(=Cc1cc[nH]n1)C(=O)[O-] 575512034 352470327 /nfs/dbraw/zinc/47/03/27/352470327.db2.gz DZNJMVCAEVEXCI-SNAWJCMRSA-N -1 0 152.153 0.898 10 0 ACAERM O=C([O-])C(F)=Cc1cc[nH]n1 575511972 352470341 /nfs/dbraw/zinc/47/03/41/352470341.db2.gz CAQRBTAJXZAGDV-HWKANZROSA-N -1 0 156.116 0.805 10 0 ACAERM O=C([O-])C(F)=Cc1cc[nH]n1 575511973 352470370 /nfs/dbraw/zinc/47/03/70/352470370.db2.gz CAQRBTAJXZAGDV-HYXAFXHYSA-N -1 0 156.116 0.805 10 0 ACAERM CC(=Cc1cc[nH]n1)C(=O)[O-] 575512033 352470381 /nfs/dbraw/zinc/47/03/81/352470381.db2.gz DZNJMVCAEVEXCI-PLNGDYQASA-N -1 0 152.153 0.898 10 0 ACAERM O=C([O-])[C@@H]1CCCC2(COC2)O1 575512177 352470867 /nfs/dbraw/zinc/47/08/67/352470867.db2.gz GUAZMCIEBRYAEC-LURJTMIESA-N -1 0 172.180 0.409 10 0 ACAERM O=C([O-])[C@H]1CCCC2(COC2)O1 575512178 352471007 /nfs/dbraw/zinc/47/10/07/352471007.db2.gz GUAZMCIEBRYAEC-ZCFIWIBFSA-N -1 0 172.180 0.409 10 0 ACAERM O=C([O-])c1ccc(C2(O)COC2)o1 575512273 352471465 /nfs/dbraw/zinc/47/14/65/352471465.db2.gz LAOREQPFLXLEPX-UHFFFAOYSA-N -1 0 184.147 0.196 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC2(COC2)O1 575512448 352472090 /nfs/dbraw/zinc/47/20/90/352472090.db2.gz OJGIBMZNUPDZIC-ZETCQYMHSA-N -1 0 172.180 0.409 10 0 ACAERM C[C@]1(C(=O)[O-])CCC2(COC2)O1 575512447 352472142 /nfs/dbraw/zinc/47/21/42/352472142.db2.gz OJGIBMZNUPDZIC-SSDOTTSWSA-N -1 0 172.180 0.409 10 0 ACAERM O=c1[nH]ccn1[C@H]1C[C@H](C(=O)[O-])C1 575512522 352472860 /nfs/dbraw/zinc/47/28/60/352472860.db2.gz QAIUBALNUNICRP-IZLXSQMJSA-N -1 0 182.179 0.624 10 0 ACAERM O=C1CCCN1[C@H]1C[C@H](C(=O)[O-])C1 575512621 352473882 /nfs/dbraw/zinc/47/38/82/352473882.db2.gz RQLPNAOOQYREEG-LJGSYFOKSA-N -1 0 183.207 0.472 10 0 ACAERM Cn1cncc1[C@H](F)C(=O)[O-] 575512739 352474317 /nfs/dbraw/zinc/47/43/17/352474317.db2.gz UQJVBIRUZUBNRM-YFKPBYRVSA-N -1 0 158.132 0.515 10 0 ACAERM Cn1cncc1[C@@H](F)C(=O)[O-] 575512738 352474474 /nfs/dbraw/zinc/47/44/74/352474474.db2.gz UQJVBIRUZUBNRM-RXMQYKEDSA-N -1 0 158.132 0.515 10 0 ACAERM C/C(=C/c1cn[nH]c1)C(=O)[O-] 575512930 352475281 /nfs/dbraw/zinc/47/52/81/352475281.db2.gz YAIXVKCJSHTXGT-DJWKRKHSSA-N -1 0 152.153 0.898 10 0 ACAERM C/C(=C\c1cn[nH]c1)C(=O)[O-] 575512931 352475334 /nfs/dbraw/zinc/47/53/34/352475334.db2.gz YAIXVKCJSHTXGT-GORDUTHDSA-N -1 0 152.153 0.898 10 0 ACAERM O=C([O-])c1ccoc1C1(O)COC1 575513025 352475832 /nfs/dbraw/zinc/47/58/32/352475832.db2.gz ZUNAVPLAPWBJSH-UHFFFAOYSA-N -1 0 184.147 0.196 10 0 ACAERM O=C([O-])c1nnc(-c2cc[nH]n2)s1 575513172 352476382 /nfs/dbraw/zinc/47/63/82/352476382.db2.gz ZABQWDIGTOPUBI-UHFFFAOYSA-N -1 0 196.191 0.626 10 0 ACAERM C[C@@H]1OC[C@@H](N/C=C/C(=O)[O-])[C@H]1C 575514814 352485844 /nfs/dbraw/zinc/48/58/44/352485844.db2.gz JNYPAVHPDRZXEX-HHJJNUARSA-N -1 0 185.223 0.598 10 0 ACAERM C[C@@H]1OC[C@@H](N/C=C/C(=O)[O-])[C@@H]1C 575514808 352486244 /nfs/dbraw/zinc/48/62/44/352486244.db2.gz JNYPAVHPDRZXEX-FIWMUJSFSA-N -1 0 185.223 0.598 10 0 ACAERM Cc1oc(C(=O)[O-])cc1C(N)=O 575517186 352495892 /nfs/dbraw/zinc/49/58/92/352495892.db2.gz HTEDYBPOPKNHOH-UHFFFAOYSA-N -1 0 169.136 0.385 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]1n1ccnn1 575517784 352498443 /nfs/dbraw/zinc/49/84/43/352498443.db2.gz IZBUZSFHRAUMNM-PHDIDXHHSA-N -1 0 167.168 0.314 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H]1n1ccnn1 575517786 352498477 /nfs/dbraw/zinc/49/84/77/352498477.db2.gz IZBUZSFHRAUMNM-WDSKDSINSA-N -1 0 167.168 0.314 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1n1ccnn1 575517785 352498587 /nfs/dbraw/zinc/49/85/87/352498587.db2.gz IZBUZSFHRAUMNM-RITPCOANSA-N -1 0 167.168 0.314 10 0 ACAERM O=C([O-])[C@H]1CC[C@H]1n1ccnn1 575517783 352498676 /nfs/dbraw/zinc/49/86/76/352498676.db2.gz IZBUZSFHRAUMNM-NTSWFWBYSA-N -1 0 167.168 0.314 10 0 ACAERM CNC(=O)c1cc(C(=O)[O-])oc1C 575518263 352501325 /nfs/dbraw/zinc/50/13/25/352501325.db2.gz SKZDYLZQOCASJK-UHFFFAOYSA-N -1 0 183.163 0.646 10 0 ACAERM N=c1nc(-c2ccc(=O)[nH]c2)[n-]s1 575518675 352503030 /nfs/dbraw/zinc/50/30/30/352503030.db2.gz PUIHEROAEJZCMK-UHFFFAOYSA-N -1 0 194.219 0.718 10 0 ACAERM N=c1nn[n-]n1[C@H]1CCCSCC1 575518745 352503903 /nfs/dbraw/zinc/50/39/03/352503903.db2.gz SPBDQMMFFAACCP-LURJTMIESA-N -1 0 199.283 0.544 10 0 ACAERM N=c1nn[n-]n1[C@@H]1CCCSCC1 575518746 352504044 /nfs/dbraw/zinc/50/40/44/352504044.db2.gz SPBDQMMFFAACCP-ZCFIWIBFSA-N -1 0 199.283 0.544 10 0 ACAERM C=Cc1ncc(C(=O)[O-])n1C 575519218 352506379 /nfs/dbraw/zinc/50/63/79/352506379.db2.gz HJKUEXSZDOYHTK-UHFFFAOYSA-N -1 0 152.153 0.761 10 0 ACAERM c1nc(=NC[C@]23COC[C@H]2C3)s[n-]1 575520111 352510800 /nfs/dbraw/zinc/51/08/00/352510800.db2.gz FMOWZLAACZUPLW-HTRCEHHLSA-N -1 0 197.263 0.408 10 0 ACAERM O=C([O-])CNc1ccncc1F 575520377 352512104 /nfs/dbraw/zinc/51/21/04/352512104.db2.gz MFUOLBGDDHBVCJ-UHFFFAOYSA-N -1 0 170.143 0.139 10 0 ACAERM CN(O)C(C)(C)CC(=O)[O-] 575520768 352513574 /nfs/dbraw/zinc/51/35/74/352513574.db2.gz GKRXSYRDQVCOOM-UHFFFAOYSA-N -1 0 147.174 0.561 10 0 ACAERM N#CNC1(C(=O)[O-])CC2(CCC2)C1 575521505 352517199 /nfs/dbraw/zinc/51/71/99/352517199.db2.gz XUXIEZIYAHHVSB-UHFFFAOYSA-N -1 0 180.207 0.845 10 0 ACAERM N=c1nn[n-]n1C1(C2CCC2)CC1 575525642 352536248 /nfs/dbraw/zinc/53/62/48/352536248.db2.gz ICWAVQQQXLNRPN-UHFFFAOYSA-N -1 0 179.227 0.375 10 0 ACAERM N=c1nn[n-]n1C1CC2(CCC2)C1 575526859 352541561 /nfs/dbraw/zinc/54/15/61/352541561.db2.gz YZGKGJZYFRKJPS-UHFFFAOYSA-N -1 0 179.227 0.591 10 0 ACAERM C[C@@H](c1cscn1)n1[n-]nnc1=N 575526886 352541566 /nfs/dbraw/zinc/54/15/66/352541566.db2.gz ZCVPNDPEZNKGJP-BYPYZUCNSA-N -1 0 196.239 0.151 10 0 ACAERM C[C@H](c1cscn1)n1[n-]nnc1=N 575526888 352541845 /nfs/dbraw/zinc/54/18/45/352541845.db2.gz ZCVPNDPEZNKGJP-SCSAIBSYSA-N -1 0 196.239 0.151 10 0 ACAERM Cc1cnc(-c2noc(=N)[n-]2)cn1 575528550 352548232 /nfs/dbraw/zinc/54/82/32/352548232.db2.gz LZUVTAIYKCTRCG-UHFFFAOYSA-N -1 0 177.167 0.248 10 0 ACAERM Cn1ncc(NCC(=O)[O-])c1Cl 575528831 352549592 /nfs/dbraw/zinc/54/95/92/352549592.db2.gz QFPIHYFCXHFJFX-UHFFFAOYSA-N -1 0 189.602 0.570 10 0 ACAERM C[C@@H]1COC[C@H]1[C@@H](C)C(=O)[O-] 575529742 352552834 /nfs/dbraw/zinc/55/28/34/352552834.db2.gz ADDKTHHUTQDPJT-FSDSQADBSA-N -1 0 158.197 0.990 10 0 ACAERM C[C@@H]1COC[C@@H]1[C@@H](C)C(=O)[O-] 575529743 352552847 /nfs/dbraw/zinc/55/28/47/352552847.db2.gz ADDKTHHUTQDPJT-QYNIQEEDSA-N -1 0 158.197 0.990 10 0 ACAERM C[C@@H]1COC[C@H]1[C@H](C)C(=O)[O-] 575529741 352552875 /nfs/dbraw/zinc/55/28/75/352552875.db2.gz ADDKTHHUTQDPJT-DSYKOEDSSA-N -1 0 158.197 0.990 10 0 ACAERM C[C@@H]1COC[C@@H]1[C@H](C)C(=O)[O-] 575529744 352553025 /nfs/dbraw/zinc/55/30/25/352553025.db2.gz ADDKTHHUTQDPJT-VQVTYTSYSA-N -1 0 158.197 0.990 10 0 ACAERM C[C@@H]1COC[C@@H]1[C@@H](F)C(=O)[O-] 575529877 352553282 /nfs/dbraw/zinc/55/32/82/352553282.db2.gz CVUAMGPVACODOJ-NGJCXOISSA-N -1 0 162.160 0.692 10 0 ACAERM c1cnc(CN=c2nc[n-]s2)cn1 575529857 352553310 /nfs/dbraw/zinc/55/33/10/352553310.db2.gz FMQPKXBHPRMWJR-UHFFFAOYSA-N -1 0 193.235 0.362 10 0 ACAERM C[C@@H]1COC[C@@H]1[C@H](F)C(=O)[O-] 575529879 352553369 /nfs/dbraw/zinc/55/33/69/352553369.db2.gz CVUAMGPVACODOJ-SRQIZXRXSA-N -1 0 162.160 0.692 10 0 ACAERM C[C@@H]1COC[C@H]1[C@H](F)C(=O)[O-] 575529878 352553373 /nfs/dbraw/zinc/55/33/73/352553373.db2.gz CVUAMGPVACODOJ-PBXRRBTRSA-N -1 0 162.160 0.692 10 0 ACAERM C[C@@H]1COC[C@H]1[C@@H](F)C(=O)[O-] 575529876 352553520 /nfs/dbraw/zinc/55/35/20/352553520.db2.gz CVUAMGPVACODOJ-HSUXUTPPSA-N -1 0 162.160 0.692 10 0 ACAERM C[C@@H]1COC[C@@]12CC[C@H](C(=O)[O-])O2 575529938 352553890 /nfs/dbraw/zinc/55/38/90/352553890.db2.gz CZFNEWQQWNFCQF-BHNWBGBOSA-N -1 0 186.207 0.655 10 0 ACAERM C[C@@H]1COC[C@@]12CC[C@@H](C(=O)[O-])O2 575529941 352554021 /nfs/dbraw/zinc/55/40/21/352554021.db2.gz CZFNEWQQWNFCQF-FJXKBIBVSA-N -1 0 186.207 0.655 10 0 ACAERM C[C@@H]1COC[C@]12CC[C@H](C(=O)[O-])O2 575529942 352554120 /nfs/dbraw/zinc/55/41/20/352554120.db2.gz CZFNEWQQWNFCQF-ZXFLCMHBSA-N -1 0 186.207 0.655 10 0 ACAERM C[C@@H]1COC[C@]12CC[C@@H](C(=O)[O-])O2 575529940 352554223 /nfs/dbraw/zinc/55/42/23/352554223.db2.gz CZFNEWQQWNFCQF-BKPPORCPSA-N -1 0 186.207 0.655 10 0 ACAERM C[C@@H]1COC[C@@]12C[C@@H]2C(=O)[O-] 575530104 352554412 /nfs/dbraw/zinc/55/44/12/352554412.db2.gz FMTPRIYDXXEHSG-JKMUOGBPSA-N -1 0 156.181 0.744 10 0 ACAERM C[C@H]1COC/C1=C/C(=O)[O-] 575530085 352554436 /nfs/dbraw/zinc/55/44/36/352554436.db2.gz FJVQKBFVCRYFPF-YLNOTJRMSA-N -1 0 142.154 0.664 10 0 ACAERM C[C@@H]1COC/C1=C\C(=O)[O-] 575530084 352554455 /nfs/dbraw/zinc/55/44/55/352554455.db2.gz FJVQKBFVCRYFPF-OVPLYUBASA-N -1 0 142.154 0.664 10 0 ACAERM C[C@H]1COC/C1=C\C(=O)[O-] 575530056 352554473 /nfs/dbraw/zinc/55/44/73/352554473.db2.gz FJVQKBFVCRYFPF-KDXUVAGDSA-N -1 0 142.154 0.664 10 0 ACAERM C[C@@H]1COC/C1=C/C(=O)[O-] 575530077 352554546 /nfs/dbraw/zinc/55/45/46/352554546.db2.gz FJVQKBFVCRYFPF-LUYJLRHBSA-N -1 0 142.154 0.664 10 0 ACAERM C[C@@H]1COC[C@]12C[C@H]2C(=O)[O-] 575530102 352554570 /nfs/dbraw/zinc/55/45/70/352554570.db2.gz FMTPRIYDXXEHSG-GKROBHDKSA-N -1 0 156.181 0.744 10 0 ACAERM C[C@@H]1COC[C@]12C[C@@H]2C(=O)[O-] 575530097 352554619 /nfs/dbraw/zinc/55/46/19/352554619.db2.gz FMTPRIYDXXEHSG-ATRFCDNQSA-N -1 0 156.181 0.744 10 0 ACAERM C[C@@H]1COC[C@@]12C[C@H]2C(=O)[O-] 575530100 352554684 /nfs/dbraw/zinc/55/46/84/352554684.db2.gz FMTPRIYDXXEHSG-CHKWXVPMSA-N -1 0 156.181 0.744 10 0 ACAERM O=C([O-])C(=O)N[C@]12CCC[C@H]1C2 575530231 352555153 /nfs/dbraw/zinc/55/51/53/352555153.db2.gz CJVKBJUZRJJUAD-XNCJUZBTSA-N -1 0 169.180 0.130 10 0 ACAERM C[C@H]1COC[C@]1(O)C(C)(C)C(=O)[O-] 575530450 352556542 /nfs/dbraw/zinc/55/65/42/352556542.db2.gz JECAZJJVSMOLNL-IMTBSYHQSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H]1COC[C@]1(O)C(C)(C)C(=O)[O-] 575530448 352556545 /nfs/dbraw/zinc/55/65/45/352556545.db2.gz JECAZJJVSMOLNL-HZGVNTEJSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@@H]1COC[C@@]1(O)C(C)(C)C(=O)[O-] 575530451 352556547 /nfs/dbraw/zinc/55/65/47/352556547.db2.gz JECAZJJVSMOLNL-MUWHJKNJSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@H]1COC[C@@]1(O)C(C)(C)C(=O)[O-] 575530452 352556557 /nfs/dbraw/zinc/55/65/57/352556557.db2.gz JECAZJJVSMOLNL-RCOVLWMOSA-N -1 0 188.223 0.495 10 0 ACAERM C[C@H]1COC[C@@H]1[NH+]1CC(C(=O)[O-])C1 575530832 352558445 /nfs/dbraw/zinc/55/84/45/352558445.db2.gz KPISVCUPOLCVEB-XPUUQOCRSA-N -1 0 185.223 0.038 10 0 ACAERM N#CN[C@H]1CC=C(C(=O)[O-])C1 575530840 352558452 /nfs/dbraw/zinc/55/84/52/352558452.db2.gz IAZQPTMAKOPJJK-LURJTMIESA-N -1 0 152.153 0.230 10 0 ACAERM N#CN[C@@H]1CC=C(C(=O)[O-])C1 575530846 352558701 /nfs/dbraw/zinc/55/87/01/352558701.db2.gz IAZQPTMAKOPJJK-ZCFIWIBFSA-N -1 0 152.153 0.230 10 0 ACAERM C[C@@H]1COC[C@]1(O)[C@@H](C)C(=O)[O-] 575531140 352559729 /nfs/dbraw/zinc/55/97/29/352559729.db2.gz MJMUOKSITQSKQG-GKROBHDKSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(O)COC[C@H]1C 575531142 352559570 /nfs/dbraw/zinc/55/95/70/352559570.db2.gz MJMUOKSITQSKQG-JKMUOGBPSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@H](C(=O)[O-])[C@@]1(O)COC[C@H]1C 575531137 352559653 /nfs/dbraw/zinc/55/96/53/352559653.db2.gz MJMUOKSITQSKQG-ATRFCDNQSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1COC[C@@]1(O)[C@@H](C)C(=O)[O-] 575531139 352559778 /nfs/dbraw/zinc/55/97/78/352559778.db2.gz MJMUOKSITQSKQG-CHKWXVPMSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1COC/C1=C(\F)C(=O)[O-] 575531481 352561399 /nfs/dbraw/zinc/56/13/99/352561399.db2.gz OPJSCPKXDWQMDR-QAWSSWINSA-N -1 0 160.144 0.961 10 0 ACAERM C[C@H]1COC/C1=C(\F)C(=O)[O-] 575531482 352561460 /nfs/dbraw/zinc/56/14/60/352561460.db2.gz OPJSCPKXDWQMDR-RTNQAQHFSA-N -1 0 160.144 0.961 10 0 ACAERM C[C@@H]1COC/C1=C(/F)C(=O)[O-] 575531480 352561510 /nfs/dbraw/zinc/56/15/10/352561510.db2.gz OPJSCPKXDWQMDR-NTZDTNBWSA-N -1 0 160.144 0.961 10 0 ACAERM C[C@H]1COC/C1=C(/F)C(=O)[O-] 575531483 352561608 /nfs/dbraw/zinc/56/16/08/352561608.db2.gz OPJSCPKXDWQMDR-SSMJNKEUSA-N -1 0 160.144 0.961 10 0 ACAERM CC(C)[C@@H]1COC[C@@]1(O)C(=O)[O-] 575531619 352561985 /nfs/dbraw/zinc/56/19/85/352561985.db2.gz QHASATMPHHQCRA-XPUUQOCRSA-N -1 0 174.196 0.105 10 0 ACAERM CC(C)[C@H]1COC[C@@]1(O)C(=O)[O-] 575531617 352562049 /nfs/dbraw/zinc/56/20/49/352562049.db2.gz QHASATMPHHQCRA-SVRRBLITSA-N -1 0 174.196 0.105 10 0 ACAERM CC(C)[C@@H]1COC[C@]1(O)C(=O)[O-] 575531614 352562070 /nfs/dbraw/zinc/56/20/70/352562070.db2.gz QHASATMPHHQCRA-POYBYMJQSA-N -1 0 174.196 0.105 10 0 ACAERM CC(C)[C@H]1COC[C@]1(O)C(=O)[O-] 575531612 352562090 /nfs/dbraw/zinc/56/20/90/352562090.db2.gz QHASATMPHHQCRA-HTRCEHHLSA-N -1 0 174.196 0.105 10 0 ACAERM CO[C@]1(C(=O)[O-])COC[C@H]1C 575531701 352562608 /nfs/dbraw/zinc/56/26/08/352562608.db2.gz QWTMJSYNIIFGHR-IYSWYEEDSA-N -1 0 160.169 0.123 10 0 ACAERM CO[C@@]1(C(=O)[O-])COC[C@@H]1C 575531700 352562664 /nfs/dbraw/zinc/56/26/64/352562664.db2.gz QWTMJSYNIIFGHR-FSPLSTOPSA-N -1 0 160.169 0.123 10 0 ACAERM CO[C@]1(C(=O)[O-])COC[C@@H]1C 575531686 352562726 /nfs/dbraw/zinc/56/27/26/352562726.db2.gz QWTMJSYNIIFGHR-CAHLUQPWSA-N -1 0 160.169 0.123 10 0 ACAERM CO[C@@]1(C(=O)[O-])COC[C@H]1C 575531705 352562744 /nfs/dbraw/zinc/56/27/44/352562744.db2.gz QWTMJSYNIIFGHR-VDTYLAMSSA-N -1 0 160.169 0.123 10 0 ACAERM N=c1nn[n-]n1Cc1ccc(Cl)o1 575532190 352564848 /nfs/dbraw/zinc/56/48/48/352564848.db2.gz VEGAYKOZOBVBCB-UHFFFAOYSA-N -1 0 199.601 0.380 10 0 ACAERM C[C@@H]1COC[C@@H]1[C@@](C)(O)C(=O)[O-] 575532317 352565211 /nfs/dbraw/zinc/56/52/11/352565211.db2.gz WQSOLMOPDXAZQN-GKROBHDKSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1COC[C@@H]1[C@](C)(O)C(=O)[O-] 575532316 352565215 /nfs/dbraw/zinc/56/52/15/352565215.db2.gz WQSOLMOPDXAZQN-CHKWXVPMSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1COC[C@H]1[C@](C)(O)C(=O)[O-] 575532318 352565293 /nfs/dbraw/zinc/56/52/93/352565293.db2.gz WQSOLMOPDXAZQN-JKMUOGBPSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1COC[C@H]1[C@@](C)(O)C(=O)[O-] 575532315 352565310 /nfs/dbraw/zinc/56/53/10/352565310.db2.gz WQSOLMOPDXAZQN-ATRFCDNQSA-N -1 0 174.196 0.105 10 0 ACAERM C[C@@H]1COC[C@]1(O)C(F)(F)C(=O)[O-] 575532415 352565889 /nfs/dbraw/zinc/56/58/89/352565889.db2.gz ZAFHOKATZPGDIJ-INEUFUBQSA-N -1 0 196.149 0.104 10 0 ACAERM C[C@@H]1C[C@H]1C[C@H](O)C(=O)[O-] 575538200 352593501 /nfs/dbraw/zinc/59/35/01/352593501.db2.gz LIUBZNZCYDJHLD-SRQIZXRXSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1COC[C@@]1(O)C(F)(F)C(=O)[O-] 575532565 352566787 /nfs/dbraw/zinc/56/67/87/352566787.db2.gz ZAFHOKATZPGDIJ-XINAWCOVSA-N -1 0 196.149 0.104 10 0 ACAERM C[C@H]1COC[C@]1(O)C(F)(F)C(=O)[O-] 575532563 352566788 /nfs/dbraw/zinc/56/67/88/352566788.db2.gz ZAFHOKATZPGDIJ-UJURSFKZSA-N -1 0 196.149 0.104 10 0 ACAERM C[C@H]1COC[C@@]1(O)C(F)(F)C(=O)[O-] 575532560 352566950 /nfs/dbraw/zinc/56/69/50/352566950.db2.gz ZAFHOKATZPGDIJ-NJGYIYPDSA-N -1 0 196.149 0.104 10 0 ACAERM CN(N)c1nc[n-]c(=O)c1Cl 575533267 352570503 /nfs/dbraw/zinc/57/05/03/352570503.db2.gz CFPIZXBVBJLIDD-UHFFFAOYSA-N -1 0 174.591 0.146 10 0 ACAERM C[C@H]1CC[C@H](n2[n-]nnc2=N)CS1 575533678 352572406 /nfs/dbraw/zinc/57/24/06/352572406.db2.gz CZKXMPYCJMRCDM-WDSKDSINSA-N -1 0 199.283 0.542 10 0 ACAERM C[C@@H]1CC[C@@H](n2[n-]nnc2=N)CS1 575533676 352572414 /nfs/dbraw/zinc/57/24/14/352572414.db2.gz CZKXMPYCJMRCDM-PHDIDXHHSA-N -1 0 199.283 0.542 10 0 ACAERM C[C@H]1CC[C@@H](n2[n-]nnc2=N)CS1 575533675 352572478 /nfs/dbraw/zinc/57/24/78/352572478.db2.gz CZKXMPYCJMRCDM-NTSWFWBYSA-N -1 0 199.283 0.542 10 0 ACAERM C[C@@H]1CC[C@H](n2[n-]nnc2=N)CS1 575533677 352572498 /nfs/dbraw/zinc/57/24/98/352572498.db2.gz CZKXMPYCJMRCDM-RITPCOANSA-N -1 0 199.283 0.542 10 0 ACAERM CN(C)[C@](C)(C(=O)[O-])C(F)F 575534003 352573531 /nfs/dbraw/zinc/57/35/31/352573531.db2.gz LXDUZZQVKJXRHA-LURJTMIESA-N -1 0 167.155 0.656 10 0 ACAERM CN(C)[C@@](C)(C(=O)[O-])C(F)F 575534004 352573553 /nfs/dbraw/zinc/57/35/53/352573553.db2.gz LXDUZZQVKJXRHA-ZCFIWIBFSA-N -1 0 167.155 0.656 10 0 ACAERM CNC(=O)N[C@@H]1CC=C(C(=O)[O-])C1 575534503 352575260 /nfs/dbraw/zinc/57/52/60/352575260.db2.gz PIAPVEVJVRGQEA-ZCFIWIBFSA-N -1 0 184.195 0.089 10 0 ACAERM CNC(=O)N[C@H]1CC=C(C(=O)[O-])C1 575534502 352575388 /nfs/dbraw/zinc/57/53/88/352575388.db2.gz PIAPVEVJVRGQEA-LURJTMIESA-N -1 0 184.195 0.089 10 0 ACAERM CO[C@H]1C[C@H](n2nn[n-]c2=S)C1 575536017 352581884 /nfs/dbraw/zinc/58/18/84/352581884.db2.gz GCPOEBDPFKBOLF-URHBZAFASA-N -1 0 186.240 0.312 10 0 ACAERM C[NH+](C)C1CC(n2nn[n-]c2=S)C1 575536044 352582155 /nfs/dbraw/zinc/58/21/55/352582155.db2.gz JUDHXFAVIOXOSP-UHFFFAOYSA-N -1 0 199.283 0.227 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CC[C@@H]1O 575536325 352583515 /nfs/dbraw/zinc/58/35/15/352583515.db2.gz AMWROPMXIDPKNB-JKUQZMGJSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CC[C@H]1O 575536324 352583552 /nfs/dbraw/zinc/58/35/52/352583552.db2.gz AMWROPMXIDPKNB-HCWXCVPCSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CC[C@@H]1O 575536327 352583650 /nfs/dbraw/zinc/58/36/50/352583650.db2.gz AMWROPMXIDPKNB-ZLUOBGJFSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CC[C@H]1O 575536326 352583901 /nfs/dbraw/zinc/58/39/01/352583901.db2.gz AMWROPMXIDPKNB-KVQBGUIXSA-N -1 0 144.170 0.478 10 0 ACAERM CC(C)(C(=O)[O-])[C@H]1CC[C@H]1O 575536394 352584410 /nfs/dbraw/zinc/58/44/10/352584410.db2.gz BMFMDIIBARQSES-NTSWFWBYSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)(C(=O)[O-])[C@@H]1CC[C@H]1O 575536396 352584484 /nfs/dbraw/zinc/58/44/84/352584484.db2.gz BMFMDIIBARQSES-PHDIDXHHSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)(C(=O)[O-])[C@@H]1CC[C@@H]1O 575536397 352584674 /nfs/dbraw/zinc/58/46/74/352584674.db2.gz BMFMDIIBARQSES-RITPCOANSA-N -1 0 158.197 0.868 10 0 ACAERM CC(C)(C(=O)[O-])[C@H]1CC[C@@H]1O 575536398 352584686 /nfs/dbraw/zinc/58/46/86/352584686.db2.gz BMFMDIIBARQSES-WDSKDSINSA-N -1 0 158.197 0.868 10 0 ACAERM Cc1c[nH]nc1C=C(N)C(=O)[O-] 575536622 352585257 /nfs/dbraw/zinc/58/52/57/352585257.db2.gz OISZJJQLWKMSBI-GORDUTHDSA-N -1 0 167.168 0.102 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CC[C@@H]1O 575536619 352585298 /nfs/dbraw/zinc/58/52/98/352585298.db2.gz CNWCLCFOPZYCSB-XVMARJQXSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CC[C@H]1O 575536615 352585344 /nfs/dbraw/zinc/58/53/44/352585344.db2.gz CNWCLCFOPZYCSB-LYFYHCNISA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@H](C(=O)[O-])[C@H]1CC[C@H]1O 575536617 352585386 /nfs/dbraw/zinc/58/53/86/352585386.db2.gz CNWCLCFOPZYCSB-RRKCRQDMSA-N -1 0 158.197 0.868 10 0 ACAERM CC[C@H](C(=O)[O-])[C@@H]1CC[C@@H]1O 575536614 352585626 /nfs/dbraw/zinc/58/56/26/352585626.db2.gz CNWCLCFOPZYCSB-ACZMJKKPSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1CCC(=O)N([C@@H](F)C(=O)[O-])C1 575537426 352590016 /nfs/dbraw/zinc/59/00/16/352590016.db2.gz DZKOWAXBQONHNX-IYSWYEEDSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@H]1CCC(=O)N([C@H](F)C(=O)[O-])C1 575537425 352590153 /nfs/dbraw/zinc/59/01/53/352590153.db2.gz DZKOWAXBQONHNX-FSPLSTOPSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@H]1CCC(=O)N([C@@H](F)C(=O)[O-])C1 575537424 352590176 /nfs/dbraw/zinc/59/01/76/352590176.db2.gz DZKOWAXBQONHNX-CAHLUQPWSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@@H]1CCC(=O)N([C@H](F)C(=O)[O-])C1 575537427 352590235 /nfs/dbraw/zinc/59/02/35/352590235.db2.gz DZKOWAXBQONHNX-VDTYLAMSSA-N -1 0 189.186 0.625 10 0 ACAERM C[C@@H]1C[C@]1(C(=O)[O-])[C@H]1CC[C@H]1O 575537602 352590800 /nfs/dbraw/zinc/59/08/00/352590800.db2.gz JXBIMAUWBKKKDD-JVZYCSMKSA-N -1 0 170.208 0.868 10 0 ACAERM C[C@@H]1C[C@]1(C(=O)[O-])[C@@H]1CC[C@@H]1O 575537601 352590893 /nfs/dbraw/zinc/59/08/93/352590893.db2.gz JXBIMAUWBKKKDD-JAGXHNFQSA-N -1 0 170.208 0.868 10 0 ACAERM C[C@@H]1C[C@]1(C(=O)[O-])[C@H]1CC[C@@H]1O 575537604 352591129 /nfs/dbraw/zinc/59/11/29/352591129.db2.gz JXBIMAUWBKKKDD-UTSKPXGSSA-N -1 0 170.208 0.868 10 0 ACAERM C[C@@H]1C[C@]1(C(=O)[O-])[C@@H]1CC[C@H]1O 575537603 352591266 /nfs/dbraw/zinc/59/12/66/352591266.db2.gz JXBIMAUWBKKKDD-JXOAFFINSA-N -1 0 170.208 0.868 10 0 ACAERM CC1=NC(=O)N([C@H](F)C(=O)[O-])C1 575537895 352592259 /nfs/dbraw/zinc/59/22/59/352592259.db2.gz NCCAGWSJZKCREE-BYPYZUCNSA-N -1 0 174.131 0.450 10 0 ACAERM O=C([O-])[C@]1([C@@H]2CC[C@H]2O)CCCO1 575537874 352592296 /nfs/dbraw/zinc/59/22/96/352592296.db2.gz MNIQLAIOSKXHAG-ZXFLCMHBSA-N -1 0 186.207 0.391 10 0 ACAERM O=C([O-])[C@]1([C@H]2CC[C@H]2O)CCCO1 575537873 352592318 /nfs/dbraw/zinc/59/23/18/352592318.db2.gz MNIQLAIOSKXHAG-LKEWCRSYSA-N -1 0 186.207 0.391 10 0 ACAERM O=C([O-])[C@]1([C@@H]2CC[C@@H]2O)CCCO1 575537872 352592325 /nfs/dbraw/zinc/59/23/25/352592325.db2.gz MNIQLAIOSKXHAG-BKPPORCPSA-N -1 0 186.207 0.391 10 0 ACAERM O=C([O-])[C@]1([C@H]2CC[C@@H]2O)CCCO1 575537871 352592343 /nfs/dbraw/zinc/59/23/43/352592343.db2.gz MNIQLAIOSKXHAG-ACLDMZEESA-N -1 0 186.207 0.391 10 0 ACAERM CC1=NC(=O)N([C@@H](F)C(=O)[O-])C1 575537896 352592379 /nfs/dbraw/zinc/59/23/79/352592379.db2.gz NCCAGWSJZKCREE-SCSAIBSYSA-N -1 0 174.131 0.450 10 0 ACAERM C[C@H](S[C@H]1CC[C@@H]1O)C(=O)[O-] 575538065 352592859 /nfs/dbraw/zinc/59/28/59/352592859.db2.gz OGIJGPKTUVSPTA-ZLUOBGJFSA-N -1 0 176.237 0.716 10 0 ACAERM C[C@H](S[C@H]1CC[C@H]1O)C(=O)[O-] 575538063 352592862 /nfs/dbraw/zinc/59/28/62/352592862.db2.gz OGIJGPKTUVSPTA-JKUQZMGJSA-N -1 0 176.237 0.716 10 0 ACAERM C[C@H](S[C@@H]1CC[C@@H]1O)C(=O)[O-] 575538062 352592927 /nfs/dbraw/zinc/59/29/27/352592927.db2.gz OGIJGPKTUVSPTA-HCWXCVPCSA-N -1 0 176.237 0.716 10 0 ACAERM C[C@H](S[C@@H]1CC[C@H]1O)C(=O)[O-] 575538064 352593026 /nfs/dbraw/zinc/59/30/26/352593026.db2.gz OGIJGPKTUVSPTA-KVQBGUIXSA-N -1 0 176.237 0.716 10 0 ACAERM C[C@@H]1C[C@H]1C[C@@H](O)C(=O)[O-] 575538198 352593447 /nfs/dbraw/zinc/59/34/47/352593447.db2.gz LIUBZNZCYDJHLD-NGJCXOISSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1C[C@@H]1C[C@@H](O)C(=O)[O-] 575538197 352593490 /nfs/dbraw/zinc/59/34/90/352593490.db2.gz LIUBZNZCYDJHLD-HSUXUTPPSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1C[C@@H]1C[C@H](O)C(=O)[O-] 575538199 352593494 /nfs/dbraw/zinc/59/34/94/352593494.db2.gz LIUBZNZCYDJHLD-PBXRRBTRSA-N -1 0 144.170 0.478 10 0 ACAERM O=C([O-])[C@]1([C@H]2CC[C@H]2O)CCOC1 575538096 352593531 /nfs/dbraw/zinc/59/35/31/352593531.db2.gz OXSWYQNMOMOJMM-LKEWCRSYSA-N -1 0 186.207 0.249 10 0 ACAERM O=C([O-])[C@]1([C@H]2CC[C@@H]2O)CCOC1 575538094 352593599 /nfs/dbraw/zinc/59/35/99/352593599.db2.gz OXSWYQNMOMOJMM-ACLDMZEESA-N -1 0 186.207 0.249 10 0 ACAERM O=C([O-])[C@]1([C@@H]2CC[C@H]2O)CCOC1 575538099 352593601 /nfs/dbraw/zinc/59/36/01/352593601.db2.gz OXSWYQNMOMOJMM-ZXFLCMHBSA-N -1 0 186.207 0.249 10 0 ACAERM O=C([O-])[C@]1([C@@H]2CC[C@@H]2O)CCOC1 575538095 352593660 /nfs/dbraw/zinc/59/36/60/352593660.db2.gz OXSWYQNMOMOJMM-BKPPORCPSA-N -1 0 186.207 0.249 10 0 ACAERM C[C@H]1CCC(=O)N(CC(=O)[O-])C1 575538961 352596783 /nfs/dbraw/zinc/59/67/83/352596783.db2.gz RPYNEEGMAGZNMP-LURJTMIESA-N -1 0 171.196 0.330 10 0 ACAERM C[C@H](n1[n-]nnc1=N)C1(C)CC1 575538947 352596799 /nfs/dbraw/zinc/59/67/99/352596799.db2.gz RJQKAKMQNDETQQ-YFKPBYRVSA-N -1 0 167.216 0.447 10 0 ACAERM C[C@@H]1CCC(=O)N(CC(=O)[O-])C1 575538968 352596897 /nfs/dbraw/zinc/59/68/97/352596897.db2.gz RPYNEEGMAGZNMP-ZCFIWIBFSA-N -1 0 171.196 0.330 10 0 ACAERM C[C@@H](n1[n-]nnc1=N)C1(C)CC1 575538946 352597030 /nfs/dbraw/zinc/59/70/30/352597030.db2.gz RJQKAKMQNDETQQ-RXMQYKEDSA-N -1 0 167.216 0.447 10 0 ACAERM O=C([O-])C1([C@@H]2CC[C@H]2O)CC1 575539297 352599215 /nfs/dbraw/zinc/59/92/15/352599215.db2.gz YDWOXUPUOPUARD-PHDIDXHHSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@@H](O)C[C@H]1CC12CC2 575539180 352598595 /nfs/dbraw/zinc/59/85/95/352598595.db2.gz TWDBLXLDWOQIDW-WDSKDSINSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@@H](O)C[C@@H]1CC12CC2 575539178 352598526 /nfs/dbraw/zinc/59/85/26/352598526.db2.gz TWDBLXLDWOQIDW-RITPCOANSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@H](O)C[C@H]1CC12CC2 575539172 352598557 /nfs/dbraw/zinc/59/85/57/352598557.db2.gz TWDBLXLDWOQIDW-NTSWFWBYSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])[C@H](O)C[C@@H]1CC12CC2 575539177 352598587 /nfs/dbraw/zinc/59/85/87/352598587.db2.gz TWDBLXLDWOQIDW-PHDIDXHHSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C1([C@H]2CC[C@@H]2O)CC1 575539300 352599052 /nfs/dbraw/zinc/59/90/52/352599052.db2.gz YDWOXUPUOPUARD-WDSKDSINSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C1([C@H]2CC[C@H]2O)CC1 575539296 352599265 /nfs/dbraw/zinc/59/92/65/352599265.db2.gz YDWOXUPUOPUARD-NTSWFWBYSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C1([C@@H]2CC[C@@H]2O)CC1 575539298 352599345 /nfs/dbraw/zinc/59/93/45/352599345.db2.gz YDWOXUPUOPUARD-RITPCOANSA-N -1 0 156.181 0.622 10 0 ACAERM CC1(C)CN([C@@H](F)C(=O)[O-])C(=O)O1 575539610 352600650 /nfs/dbraw/zinc/60/06/50/352600650.db2.gz YEIQWEBZUCVYAE-SCSAIBSYSA-N -1 0 191.158 0.597 10 0 ACAERM CC1(C)CN([C@H](F)C(=O)[O-])C(=O)O1 575539609 352600667 /nfs/dbraw/zinc/60/06/67/352600667.db2.gz YEIQWEBZUCVYAE-BYPYZUCNSA-N -1 0 191.158 0.597 10 0 ACAERM O=c1[n-][nH]c(=O)n1C1CCC1 575540749 352605211 /nfs/dbraw/zinc/60/52/11/352605211.db2.gz OTDUKAZTZVIDHR-UHFFFAOYSA-N -1 0 155.157 0.414 10 0 ACAERM NC(=O)N[C@H]1CC[C@H](C(=O)[O-])CC1 575541206 352607241 /nfs/dbraw/zinc/60/72/41/352607241.db2.gz DRGYUAHMQCQWQJ-IZLXSQMJSA-N -1 0 186.211 0.298 10 0 ACAERM C[C@@H]1COC[C@H]1n1nn[n-]c1=S 575542654 352611563 /nfs/dbraw/zinc/61/15/63/352611563.db2.gz UOZPHCWTZVWCFI-RFZPGFLSSA-N -1 0 186.240 0.169 10 0 ACAERM Cc1cc(F)nc(-c2cn[nH]n2)n1 575542625 352611457 /nfs/dbraw/zinc/61/14/57/352611457.db2.gz SYQFSTVKNDTLSI-UHFFFAOYSA-N -1 0 179.158 0.709 10 0 ACAERM C[C@H]1COC[C@H]1n1nn[n-]c1=S 575542653 352611478 /nfs/dbraw/zinc/61/14/78/352611478.db2.gz UOZPHCWTZVWCFI-CRCLSJGQSA-N -1 0 186.240 0.169 10 0 ACAERM C[C@@H]1COC[C@@H]1n1nn[n-]c1=S 575542656 352611619 /nfs/dbraw/zinc/61/16/19/352611619.db2.gz UOZPHCWTZVWCFI-UHNVWZDZSA-N -1 0 186.240 0.169 10 0 ACAERM O=c1nc([C@H]2C[C@@H]3C[C@@H]3C2)[n-]o1 575542644 352611678 /nfs/dbraw/zinc/61/16/78/352611678.db2.gz UKGFWPCSOIDORK-FPFOFBBKSA-N -1 0 166.180 0.876 10 0 ACAERM C[C@H]1COC[C@@H]1n1nn[n-]c1=S 575542661 352611687 /nfs/dbraw/zinc/61/16/87/352611687.db2.gz UOZPHCWTZVWCFI-WHFBIAKZSA-N -1 0 186.240 0.169 10 0 ACAERM N#CN[C@H]1CC[C@H](C(=O)[O-])CC1 575542721 352611709 /nfs/dbraw/zinc/61/17/09/352611709.db2.gz ZOVOPVMNJCECLC-LJGSYFOKSA-N -1 0 168.196 0.700 10 0 ACAERM Cc1nccnc1-c1nc(=N)s[n-]1 575542776 352612060 /nfs/dbraw/zinc/61/20/60/352612060.db2.gz QOTUTIJTJLUUFG-UHFFFAOYSA-N -1 0 193.235 0.716 10 0 ACAERM CN(N)c1cc(C(=O)[O-])ccn1 575543825 352616041 /nfs/dbraw/zinc/61/60/41/352616041.db2.gz APNHAJDUNKDZSB-UHFFFAOYSA-N -1 0 167.168 0.090 10 0 ACAERM Cc1nc(/C=C(/N)C(=O)[O-])cn1C 575543906 352616719 /nfs/dbraw/zinc/61/67/19/352616719.db2.gz BWSHYBOHDRQMLI-XVNBXDOJSA-N -1 0 181.195 0.113 10 0 ACAERM Cc1nc([C@H](F)C(=O)[O-])cn1C 575544369 352617518 /nfs/dbraw/zinc/61/75/18/352617518.db2.gz DPKSVDWKRAFBKK-LURJTMIESA-N -1 0 172.159 0.824 10 0 ACAERM CN(N)c1cccc(C(=O)[O-])[nH+]1 575544414 352618141 /nfs/dbraw/zinc/61/81/41/352618141.db2.gz FSEZJKCIXPLPQE-UHFFFAOYSA-N -1 0 167.168 0.090 10 0 ACAERM C[C@@H](N=c1nn[n-]n1C)C1(C)CC1 575546065 352624457 /nfs/dbraw/zinc/62/44/57/352624457.db2.gz PPSIUNDWXVYCJC-ZCFIWIBFSA-N -1 0 181.243 0.233 10 0 ACAERM C[C@H](N=c1nn[n-]n1C)C1(C)CC1 575546063 352624510 /nfs/dbraw/zinc/62/45/10/352624510.db2.gz PPSIUNDWXVYCJC-LURJTMIESA-N -1 0 181.243 0.233 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1C[C@@H]2C[C@@H]2C1 575546445 352625477 /nfs/dbraw/zinc/62/54/77/352625477.db2.gz RNTGTLQUDIWGHO-VZFHVOOUSA-N -1 0 156.181 0.478 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CC[C@H]2C[C@H]2C1 575546461 352625562 /nfs/dbraw/zinc/62/55/62/352625562.db2.gz RRHHPQAMLCHERF-FKSUSPILSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CC[C@@H]2C[C@@H]2C1 575546464 352625587 /nfs/dbraw/zinc/62/55/87/352625587.db2.gz RRHHPQAMLCHERF-WCTZXXKLSA-N -1 0 170.208 0.868 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1C[C@@H]2C[C@@H]2C1 575546447 352625878 /nfs/dbraw/zinc/62/58/78/352625878.db2.gz RNTGTLQUDIWGHO-XZBKPIIZSA-N -1 0 156.181 0.478 10 0 ACAERM Cn1[n-]nnc1=N[C@]1(C)CC1(C)C 575546809 352626766 /nfs/dbraw/zinc/62/67/66/352626766.db2.gz ZOHSGGZRUCHGSM-MRVPVSSYSA-N -1 0 181.243 0.233 10 0 ACAERM Cc1nc(C(F)(F)C(=O)[O-])cn1C 575546811 352626902 /nfs/dbraw/zinc/62/69/02/352626902.db2.gz VJMHHMYBBDWDTO-UHFFFAOYSA-N -1 0 190.149 0.905 10 0 ACAERM Cn1[n-]nnc1=N[C@@]1(C)CC1(C)C 575546810 352627075 /nfs/dbraw/zinc/62/70/75/352627075.db2.gz ZOHSGGZRUCHGSM-QMMMGPOBSA-N -1 0 181.243 0.233 10 0 ACAERM CN(N)c1ncc(F)cc1C(=O)[O-] 575547117 352627708 /nfs/dbraw/zinc/62/77/08/352627708.db2.gz XOFROADMZKUWQM-UHFFFAOYSA-N -1 0 185.158 0.229 10 0 ACAERM CCC(C)(C)n1c(=O)[n-]n(C)c1=O 575547685 352629181 /nfs/dbraw/zinc/62/91/81/352629181.db2.gz REUZJMQOVUMQKR-UHFFFAOYSA-N -1 0 185.227 0.433 10 0 ACAERM CC[C@H](C)n1c(=O)[n-]n(C)c1=O 575547643 352629239 /nfs/dbraw/zinc/62/92/39/352629239.db2.gz OANUASPASXRNLL-YFKPBYRVSA-N -1 0 171.200 0.258 10 0 ACAERM CNNc1nc[n-]c(=O)c1Cl 575548043 352629292 /nfs/dbraw/zinc/62/92/92/352629292.db2.gz GERKYLOIMLXVGA-UHFFFAOYSA-N -1 0 174.591 0.382 10 0 ACAERM CC[C@@H](C)n1c(=O)[n-]n(C)c1=O 575547642 352629352 /nfs/dbraw/zinc/62/93/52/352629352.db2.gz OANUASPASXRNLL-RXMQYKEDSA-N -1 0 171.200 0.258 10 0 ACAERM c1nc(=NC2CSC2)s[n-]1 575548305 352630727 /nfs/dbraw/zinc/63/07/27/352630727.db2.gz BUIGWOYDICSUAJ-UHFFFAOYSA-N -1 0 173.266 0.487 10 0 ACAERM C[C@@H](CF)n1c(=O)cc([O-])[nH]c1=O 575548692 352631895 /nfs/dbraw/zinc/63/18/95/352631895.db2.gz ISEFSIQNEZKNQX-BYPYZUCNSA-N -1 0 188.158 0.185 10 0 ACAERM Cc1cc(C)n(Cc2nn[nH]n2)c1 575548818 352632090 /nfs/dbraw/zinc/63/20/90/352632090.db2.gz JYBXSCYQEVQBPO-UHFFFAOYSA-N -1 0 177.211 0.666 10 0 ACAERM C[C@H](CF)n1c(=O)cc([O-])[nH]c1=O 575548693 352632216 /nfs/dbraw/zinc/63/22/16/352632216.db2.gz ISEFSIQNEZKNQX-SCSAIBSYSA-N -1 0 188.158 0.185 10 0 ACAERM c1cnc(CN=c2nc[n-]s2)nc1 575548862 352632683 /nfs/dbraw/zinc/63/26/83/352632683.db2.gz HWOQMWRLLUZHLP-UHFFFAOYSA-N -1 0 193.235 0.362 10 0 ACAERM S=c1[n-]nc([C@@]23COC[C@@H]2C3)o1 575548836 352632836 /nfs/dbraw/zinc/63/28/36/352632836.db2.gz DWJLSKQOWMUCTJ-FFWSUHOLSA-N -1 0 184.220 0.646 10 0 ACAERM S=c1[n-]nc([C@]23COC[C@H]2C3)o1 575548827 352632967 /nfs/dbraw/zinc/63/29/67/352632967.db2.gz DWJLSKQOWMUCTJ-CLZZGJSISA-N -1 0 184.220 0.646 10 0 ACAERM O=c1cc(NC2CSC2)nc[nH]1 575549311 352634235 /nfs/dbraw/zinc/63/42/35/352634235.db2.gz KMERIJFGMPZZQZ-UHFFFAOYSA-N -1 0 183.236 0.710 10 0 ACAERM CO[C@@H]1C[C@@H]1c1n[nH]c(=S)[nH]1 575549510 352634579 /nfs/dbraw/zinc/63/45/79/352634579.db2.gz MUNILFUQECXKFP-IUYQGCFVSA-N -1 0 171.225 0.596 10 0 ACAERM CO[C@H]1C[C@@H]1c1n[nH]c(=S)[nH]1 575549509 352634587 /nfs/dbraw/zinc/63/45/87/352634587.db2.gz MUNILFUQECXKFP-IMJSIDKUSA-N -1 0 171.225 0.596 10 0 ACAERM CO[C@@H]1C[C@H]1c1n[nH]c(=S)[nH]1 575549511 352634653 /nfs/dbraw/zinc/63/46/53/352634653.db2.gz MUNILFUQECXKFP-QWWZWVQMSA-N -1 0 171.225 0.596 10 0 ACAERM CO[C@H]1C[C@H]1c1n[nH]c(=S)[nH]1 575549508 352635028 /nfs/dbraw/zinc/63/50/28/352635028.db2.gz MUNILFUQECXKFP-DMTCNVIQSA-N -1 0 171.225 0.596 10 0 ACAERM Cn1[n-]c(=O)n(C2CCC2)c1=O 575550181 352637443 /nfs/dbraw/zinc/63/74/43/352637443.db2.gz RPCGPYUOCPLIOM-UHFFFAOYSA-N -1 0 169.184 0.012 10 0 ACAERM Cc1noc(=NC2CSC2)[n-]1 575550109 352637542 /nfs/dbraw/zinc/63/75/42/352637542.db2.gz ONQTVCHQCIRGPI-UHFFFAOYSA-N -1 0 171.225 0.327 10 0 ACAERM Cc1c(N=CCC(=O)[O-])nnn1C 575550269 352638364 /nfs/dbraw/zinc/63/83/64/352638364.db2.gz RAZOZYLIDKJFOU-ONEGZZNKSA-N -1 0 182.183 0.134 10 0 ACAERM C[C@@H]1C[C@]1(C)Cn1[n-]nnc1=N 575550603 352638611 /nfs/dbraw/zinc/63/86/11/352638611.db2.gz VAMHDZFLRAXJHP-IYSWYEEDSA-N -1 0 167.216 0.132 10 0 ACAERM C[C@@H]1C[C@@]1(C)Cn1[n-]nnc1=N 575550604 352638660 /nfs/dbraw/zinc/63/86/60/352638660.db2.gz VAMHDZFLRAXJHP-VDTYLAMSSA-N -1 0 167.216 0.132 10 0 ACAERM C[C@H]1C[C@@]1(C)Cn1[n-]nnc1=N 575550601 352638689 /nfs/dbraw/zinc/63/86/89/352638689.db2.gz VAMHDZFLRAXJHP-FSPLSTOPSA-N -1 0 167.216 0.132 10 0 ACAERM C[C@H]1C[C@]1(C)Cn1[n-]nnc1=N 575550600 352638982 /nfs/dbraw/zinc/63/89/82/352638982.db2.gz VAMHDZFLRAXJHP-CAHLUQPWSA-N -1 0 167.216 0.132 10 0 ACAERM Cn1[n-]c(=O)n(C2CCCC2)c1=O 575551167 352640924 /nfs/dbraw/zinc/64/09/24/352640924.db2.gz GEQSNBPWJBBRQV-UHFFFAOYSA-N -1 0 183.211 0.403 10 0 ACAERM O=C([O-])c1cn(C2CSC2)cn1 575551647 352643022 /nfs/dbraw/zinc/64/30/22/352643022.db2.gz XCDOTKVTBGMXKP-UHFFFAOYSA-N -1 0 184.220 0.869 10 0 ACAERM Cc1cnc(-c2n[nH]c(=O)[n-]2)cn1 575551823 352643809 /nfs/dbraw/zinc/64/38/09/352643809.db2.gz SUKWWVLUJWVGMN-UHFFFAOYSA-N -1 0 177.167 0.276 10 0 ACAERM O=c1[n-][nH]c(=O)n1C1CCCC1 575552080 352644503 /nfs/dbraw/zinc/64/45/03/352644503.db2.gz NJHZHNZZBGLWQB-UHFFFAOYSA-N -1 0 169.184 0.804 10 0 ACAERM CC1(C)C[C@]1(C)c1noc(=NN)[n-]1 575552625 352646470 /nfs/dbraw/zinc/64/64/70/352646470.db2.gz GIIKJQLMLURVPY-MRVPVSSYSA-N -1 0 182.227 0.465 10 0 ACAERM CC1(C)C[C@@]1(C)c1noc(=NN)[n-]1 575552626 352646500 /nfs/dbraw/zinc/64/65/00/352646500.db2.gz GIIKJQLMLURVPY-QMMMGPOBSA-N -1 0 182.227 0.465 10 0 ACAERM Cc1noc([N-]c2nn[nH]n2)c1C 575552636 352646568 /nfs/dbraw/zinc/64/65/68/352646568.db2.gz GQDBYQFVOJXSOE-UHFFFAOYSA-N -1 0 180.171 0.548 10 0 ACAERM NN=c1[n-]c([C@@H]2CC23CC3)no1 575552848 352646915 /nfs/dbraw/zinc/64/69/15/352646915.db2.gz IOMDADRFNRTYKO-BYPYZUCNSA-N -1 0 166.184 0.045 10 0 ACAERM NN=c1[n-]c([C@H]2CC23CC3)no1 575552849 352647221 /nfs/dbraw/zinc/64/72/21/352647221.db2.gz IOMDADRFNRTYKO-SCSAIBSYSA-N -1 0 166.184 0.045 10 0 ACAERM CO[C@H]1C[C@H](N=c2[n-]c(C)no2)C1 575556033 352658683 /nfs/dbraw/zinc/65/86/83/352658683.db2.gz FWDOTYZYDCRVGT-LJGSYFOKSA-N -1 0 183.211 0.389 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1ccns1 575557247 352662835 /nfs/dbraw/zinc/66/28/35/352662835.db2.gz MTQLOWXWALEEHZ-OWOJBTEDSA-N -1 0 198.203 0.722 10 0 ACAERM N#C[N-]C(=O)Cc1ccc(O)cc1 575557747 352665218 /nfs/dbraw/zinc/66/52/18/352665218.db2.gz LEENXGHMKNLYAJ-UHFFFAOYSA-N -1 0 176.175 0.532 10 0 ACAERM C[C@H](CF)N/C=C/C(=O)[O-] 575558264 352667642 /nfs/dbraw/zinc/66/76/42/352667642.db2.gz CCXVLESUHINOID-WVSAJJKCSA-N -1 0 147.149 0.532 10 0 ACAERM C[C@@H](CF)N/C=C/C(=O)[O-] 575558260 352667882 /nfs/dbraw/zinc/66/78/82/352667882.db2.gz CCXVLESUHINOID-HRJJCQLASA-N -1 0 147.149 0.532 10 0 ACAERM CN=c1[n-]c(C[C@@H]2CC2(F)F)no1 575558498 352668429 /nfs/dbraw/zinc/66/84/29/352668429.db2.gz JMIFZTVTMMOUSC-SCSAIBSYSA-N -1 0 189.165 0.731 10 0 ACAERM CN=c1[n-]c(C[C@H]2CC2(F)F)no1 575558495 352668569 /nfs/dbraw/zinc/66/85/69/352668569.db2.gz JMIFZTVTMMOUSC-BYPYZUCNSA-N -1 0 189.165 0.731 10 0 ACAERM NN=c1[n-]c([C@@H]2CCCCO2)no1 575558577 352668933 /nfs/dbraw/zinc/66/89/33/352668933.db2.gz LDZJZYZBLJJZPU-YFKPBYRVSA-N -1 0 184.199 0.019 10 0 ACAERM Cc1nc(-c2noc(=NN)[n-]2)cs1 575559328 352672317 /nfs/dbraw/zinc/67/23/17/352672317.db2.gz QAUNWXFDMFZCNQ-UHFFFAOYSA-N -1 0 197.223 0.209 10 0 ACAERM CO[C@H]1C[C@H](N=c2nc[n-]s2)C1 575559700 352673894 /nfs/dbraw/zinc/67/38/94/352673894.db2.gz WLNVGCFBLGUSOX-IZLXSQMJSA-N -1 0 185.252 0.549 10 0 ACAERM Cc1cnc(-c2nc(=O)o[n-]2)cn1 575561010 352679074 /nfs/dbraw/zinc/67/90/74/352679074.db2.gz PODQJRAKFPPTPD-UHFFFAOYSA-N -1 0 178.151 0.128 10 0 ACAERM CC1(C)OCC[C@@H]1c1n[nH]c(=O)[n-]1 575561030 352679703 /nfs/dbraw/zinc/67/97/03/352679703.db2.gz SHMLBHFFFDHGLT-RXMQYKEDSA-N -1 0 183.211 0.793 10 0 ACAERM CC1(C)OCC[C@H]1c1n[nH]c(=O)[n-]1 575561031 352679955 /nfs/dbraw/zinc/67/99/55/352679955.db2.gz SHMLBHFFFDHGLT-YFKPBYRVSA-N -1 0 183.211 0.793 10 0 ACAERM CSCCc1n[nH]c(=O)[n-]1 575562078 352684707 /nfs/dbraw/zinc/68/47/07/352684707.db2.gz OVQNOVDZRQTKIC-UHFFFAOYSA-N -1 0 159.214 0.416 10 0 ACAERM CCc1nc[nH]c(=O)c1OC 575562288 352685519 /nfs/dbraw/zinc/68/55/19/352685519.db2.gz CELKCTZDAYHLAD-UHFFFAOYSA-N -1 0 154.169 0.753 10 0 ACAERM CC[C@@]1(C(F)(F)F)OC(=O)[N-]C1=O 575562541 352686419 /nfs/dbraw/zinc/68/64/19/352686419.db2.gz IZXNZWBQGZJHAM-RXMQYKEDSA-N -1 0 197.112 0.964 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H]1OC(=O)[N-]C1=O 575562503 352686531 /nfs/dbraw/zinc/68/65/31/352686531.db2.gz DYUMINFYNIHNPP-MROZADKFSA-N -1 0 155.153 0.277 10 0 ACAERM CC1(C)C[C@@H]1[C@H]1OC(=O)[N-]C1=O 575562470 352686553 /nfs/dbraw/zinc/68/65/53/352686553.db2.gz BBLDFOZYOAMEEX-RFZPGFLSSA-N -1 0 169.180 0.668 10 0 ACAERM C[C@@H]1C[C@H]1[C@@H]1OC(=O)[N-]C1=O 575562505 352686633 /nfs/dbraw/zinc/68/66/33/352686633.db2.gz DYUMINFYNIHNPP-WDCZJNDASA-N -1 0 155.153 0.277 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H]1OC(=O)[N-]C1=O 575562506 352686644 /nfs/dbraw/zinc/68/66/44/352686644.db2.gz DYUMINFYNIHNPP-WISUUJSJSA-N -1 0 155.153 0.277 10 0 ACAERM C[C@@H]1C[C@H]1[C@H]1OC(=O)[N-]C1=O 575562504 352686696 /nfs/dbraw/zinc/68/66/96/352686696.db2.gz DYUMINFYNIHNPP-UOWFLXDJSA-N -1 0 155.153 0.277 10 0 ACAERM CC[C@]1(C(F)(F)F)OC(=O)[N-]C1=O 575562550 352686706 /nfs/dbraw/zinc/68/67/06/352686706.db2.gz IZXNZWBQGZJHAM-YFKPBYRVSA-N -1 0 197.112 0.964 10 0 ACAERM CC1(C)C[C@H]1[C@@H]1OC(=O)[N-]C1=O 575562472 352686711 /nfs/dbraw/zinc/68/67/11/352686711.db2.gz BBLDFOZYOAMEEX-WHFBIAKZSA-N -1 0 169.180 0.668 10 0 ACAERM CC1(C)C[C@H]1[C@H]1OC(=O)[N-]C1=O 575562469 352686723 /nfs/dbraw/zinc/68/67/23/352686723.db2.gz BBLDFOZYOAMEEX-CRCLSJGQSA-N -1 0 169.180 0.668 10 0 ACAERM CC1(C)C[C@@H]1[C@@H]1OC(=O)[N-]C1=O 575562471 352686728 /nfs/dbraw/zinc/68/67/28/352686728.db2.gz BBLDFOZYOAMEEX-UHNVWZDZSA-N -1 0 169.180 0.668 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@@H]2CC23CC3)O1 575562577 352687213 /nfs/dbraw/zinc/68/72/13/352687213.db2.gz JUESMJUBXCRRFB-WHFBIAKZSA-N -1 0 167.164 0.422 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@@H]2CC23CC3)O1 575562564 352687259 /nfs/dbraw/zinc/68/72/59/352687259.db2.gz JUESMJUBXCRRFB-CRCLSJGQSA-N -1 0 167.164 0.422 10 0 ACAERM Cc1c(N[C@@H](C)C(=O)[O-])nnn1C 575562722 352687273 /nfs/dbraw/zinc/68/72/73/352687273.db2.gz BXRCIAJIDLDGTF-BYPYZUCNSA-N -1 0 184.199 0.009 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@H]2CC23CC3)O1 575562573 352687327 /nfs/dbraw/zinc/68/73/27/352687327.db2.gz JUESMJUBXCRRFB-RFZPGFLSSA-N -1 0 167.164 0.422 10 0 ACAERM Cc1c(N[C@H](C)C(=O)[O-])nnn1C 575562723 352687342 /nfs/dbraw/zinc/68/73/42/352687342.db2.gz BXRCIAJIDLDGTF-SCSAIBSYSA-N -1 0 184.199 0.009 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@H]2CC23CC3)O1 575562575 352687511 /nfs/dbraw/zinc/68/75/11/352687511.db2.gz JUESMJUBXCRRFB-UHNVWZDZSA-N -1 0 167.164 0.422 10 0 ACAERM O=c1cc(Cl)nc(CCl)[n-]1 575562954 352688885 /nfs/dbraw/zinc/68/88/85/352688885.db2.gz OLJHDCGCSAKSRC-RQOWECAXSA-N -1 0 179.006 0.824 10 0 ACAERM CC1(C)C[C@@]1(CCO)C(=O)[O-] 575563164 352689300 /nfs/dbraw/zinc/68/93/00/352689300.db2.gz HEVWGEVIAUYUOI-QMMMGPOBSA-N -1 0 158.197 0.870 10 0 ACAERM CC1(C)C[C@]1(CCO)C(=O)[O-] 575563163 352689426 /nfs/dbraw/zinc/68/94/26/352689426.db2.gz HEVWGEVIAUYUOI-MRVPVSSYSA-N -1 0 158.197 0.870 10 0 ACAERM O=c1nc(-c2cncc(F)c2)[n-]o1 575564365 352695583 /nfs/dbraw/zinc/69/55/83/352695583.db2.gz ITBOPYKHZKAKHE-UHFFFAOYSA-N -1 0 181.126 0.564 10 0 ACAERM C[C@@H]1COC[C@H]1c1n[n-]c(=O)o1 575564393 352695597 /nfs/dbraw/zinc/69/55/97/352695597.db2.gz LXGSAYYQSNYCTD-RFZPGFLSSA-N -1 0 170.168 0.525 10 0 ACAERM C[C@H]1COC[C@H]1c1n[n-]c(=O)o1 575564390 352695714 /nfs/dbraw/zinc/69/57/14/352695714.db2.gz LXGSAYYQSNYCTD-CRCLSJGQSA-N -1 0 170.168 0.525 10 0 ACAERM C[C@@H]1COC[C@@H]1c1n[n-]c(=O)o1 575564397 352695735 /nfs/dbraw/zinc/69/57/35/352695735.db2.gz LXGSAYYQSNYCTD-UHNVWZDZSA-N -1 0 170.168 0.525 10 0 ACAERM O=c1nc([C@@H]2CC23CC3)[n-]o1 575564432 352696343 /nfs/dbraw/zinc/69/63/43/352696343.db2.gz QJQIRBUAYIODAZ-BYPYZUCNSA-N -1 0 152.153 0.630 10 0 ACAERM O=c1nc([C@H]2CC23CC3)[n-]o1 575564433 352696457 /nfs/dbraw/zinc/69/64/57/352696457.db2.gz QJQIRBUAYIODAZ-SCSAIBSYSA-N -1 0 152.153 0.630 10 0 ACAERM C[C@H]1CCN1C(=O)CC(=O)[O-] 575565014 352699238 /nfs/dbraw/zinc/69/92/38/352699238.db2.gz LDROYPDXYBFOKZ-YFKPBYRVSA-N -1 0 157.169 0.082 10 0 ACAERM C[C@@H]1CCN1C(=O)CC(=O)[O-] 575565013 352699449 /nfs/dbraw/zinc/69/94/49/352699449.db2.gz LDROYPDXYBFOKZ-RXMQYKEDSA-N -1 0 157.169 0.082 10 0 ACAERM O=C1[N-]C(=O)[C@@H]([C@H]2C[C@@H]3C[C@@H]3C2)O1 575566153 352704839 /nfs/dbraw/zinc/70/48/39/352704839.db2.gz GJMAKGBCDUWFAS-XZBKPIIZSA-N -1 0 181.191 0.668 10 0 ACAERM O=C1[N-]C(=O)[C@H]([C@H]2C[C@@H]3C[C@@H]3C2)O1 575566147 352704990 /nfs/dbraw/zinc/70/49/90/352704990.db2.gz GJMAKGBCDUWFAS-VZFHVOOUSA-N -1 0 181.191 0.668 10 0 ACAERM Cc1nccnc1-c1nc(=O)o[n-]1 575566990 352709425 /nfs/dbraw/zinc/70/94/25/352709425.db2.gz CXKXEAVBCVIXAK-UHFFFAOYSA-N -1 0 178.151 0.128 10 0 ACAERM CC[C@H](C)Cc1nc(=O)o[n-]1 575567206 352709877 /nfs/dbraw/zinc/70/98/77/352709877.db2.gz PETFIZMEAABUTD-YFKPBYRVSA-N -1 0 156.185 0.952 10 0 ACAERM CC[C@@H](C)Cc1nc(=O)o[n-]1 575567194 352709974 /nfs/dbraw/zinc/70/99/74/352709974.db2.gz PETFIZMEAABUTD-RXMQYKEDSA-N -1 0 156.185 0.952 10 0 ACAERM Cc1cccc([O-])c1C(=O)NC#N 575567758 352713422 /nfs/dbraw/zinc/71/34/22/352713422.db2.gz YEFDLIJIWJVEHT-UHFFFAOYSA-N -1 0 176.175 0.912 10 0 ACAERM O=C([O-])c1cnc(-c2cn[nH]n2)o1 575568463 352717092 /nfs/dbraw/zinc/71/70/92/352717092.db2.gz AXLKEGXXGZMFBQ-UHFFFAOYSA-N -1 0 180.123 0.158 10 0 ACAERM CC[C@@H]1COC[C@@]12OC(=O)[N-]C2=O 575568741 352717756 /nfs/dbraw/zinc/71/77/56/352717756.db2.gz BTZPKHZTVUYBEF-SVGQVSJJSA-N -1 0 185.179 0.048 10 0 ACAERM CC[C@H]1COC[C@]12OC(=O)[N-]C2=O 575568750 352717804 /nfs/dbraw/zinc/71/78/04/352717804.db2.gz BTZPKHZTVUYBEF-XNCJUZBTSA-N -1 0 185.179 0.048 10 0 ACAERM CC[C@H]1COC[C@@]12OC(=O)[N-]C2=O 575568772 352717831 /nfs/dbraw/zinc/71/78/31/352717831.db2.gz BTZPKHZTVUYBEF-YLWLKBPMSA-N -1 0 185.179 0.048 10 0 ACAERM CC[C@@H]1COC[C@]12OC(=O)[N-]C2=O 575568766 352717927 /nfs/dbraw/zinc/71/79/27/352717927.db2.gz BTZPKHZTVUYBEF-XRGYYRRGSA-N -1 0 185.179 0.048 10 0 ACAERM CC1(C)OCC[C@@H]1c1noc(=N)[n-]1 575569414 352720473 /nfs/dbraw/zinc/72/04/73/352720473.db2.gz DWELFVWHNHQBJM-RXMQYKEDSA-N -1 0 183.211 0.765 10 0 ACAERM CC1(C)OCC[C@H]1c1noc(=N)[n-]1 575569432 352720514 /nfs/dbraw/zinc/72/05/14/352720514.db2.gz DWELFVWHNHQBJM-YFKPBYRVSA-N -1 0 183.211 0.765 10 0 ACAERM Cc1nc(=NC2CC(CO)C2)s[n-]1 575570139 352724212 /nfs/dbraw/zinc/72/42/12/352724212.db2.gz KUDOJRRYNQMBRP-UHFFFAOYSA-N -1 0 199.279 0.451 10 0 ACAERM O=C([O-])c1cnc(-c2cc[nH]n2)o1 575570226 352724722 /nfs/dbraw/zinc/72/47/22/352724722.db2.gz QSNOYHHXRMDYRW-UHFFFAOYSA-N -1 0 179.135 0.763 10 0 ACAERM O=CNC1(C(=O)[O-])CC2(CCC2)C1 575570636 352726806 /nfs/dbraw/zinc/72/68/06/352726806.db2.gz WANOYIVRMCMDOU-UHFFFAOYSA-N -1 0 183.207 0.520 10 0 ACAERM C[C@H]1C[C@@]1(C)CN=c1nn[n-]n1C 575570946 352728109 /nfs/dbraw/zinc/72/81/09/352728109.db2.gz NGGJTWKSSULYGS-XPUUQOCRSA-N -1 0 181.243 0.090 10 0 ACAERM C[C@@H]1C[C@]1(C)CN=c1nn[n-]n1C 575570943 352728167 /nfs/dbraw/zinc/72/81/67/352728167.db2.gz NGGJTWKSSULYGS-HTRCEHHLSA-N -1 0 181.243 0.090 10 0 ACAERM C[C@@H]1C[C@@]1(C)CN=c1nn[n-]n1C 575570945 352728351 /nfs/dbraw/zinc/72/83/51/352728351.db2.gz NGGJTWKSSULYGS-SVRRBLITSA-N -1 0 181.243 0.090 10 0 ACAERM S=c1[n-]nnn1C1(C2CC2)CC1 575571030 352729052 /nfs/dbraw/zinc/72/90/52/352729052.db2.gz RNRNNVMTXHWGFO-UHFFFAOYSA-N -1 0 182.252 0.861 10 0 ACAERM CC1CN(c2nc(C(=O)[O-])co2)C1 575571547 352730892 /nfs/dbraw/zinc/73/08/92/352730892.db2.gz YBVAYTQYOWGQDO-UHFFFAOYSA-N -1 0 182.179 0.829 10 0 ACAERM C[C@@H]1C[C@@]1(C)n1nn[n-]c1=S 575571512 352731074 /nfs/dbraw/zinc/73/10/74/352731074.db2.gz WJDGOVCWLPSYDV-INEUFUBQSA-N -1 0 170.241 0.717 10 0 ACAERM C[C@@H]1C[C@]1(C)n1nn[n-]c1=S 575571525 352731097 /nfs/dbraw/zinc/73/10/97/352731097.db2.gz WJDGOVCWLPSYDV-XINAWCOVSA-N -1 0 170.241 0.717 10 0 ACAERM C[C@H]1C[C@]1(C)n1nn[n-]c1=S 575571517 352731321 /nfs/dbraw/zinc/73/13/21/352731321.db2.gz WJDGOVCWLPSYDV-NJGYIYPDSA-N -1 0 170.241 0.717 10 0 ACAERM C[C@H]1C[C@@]1(C)n1nn[n-]c1=S 575571522 352731341 /nfs/dbraw/zinc/73/13/41/352731341.db2.gz WJDGOVCWLPSYDV-UJURSFKZSA-N -1 0 170.241 0.717 10 0 ACAERM C[C@H]1SCCN(CC(=O)[O-])C1=O 575571822 352732595 /nfs/dbraw/zinc/73/25/95/352732595.db2.gz XDRPKXBFNRHXTO-RXMQYKEDSA-N -1 0 189.236 0.035 10 0 ACAERM C[C@@H]1SCCN(CC(=O)[O-])C1=O 575571824 352733421 /nfs/dbraw/zinc/73/34/21/352733421.db2.gz XDRPKXBFNRHXTO-YFKPBYRVSA-N -1 0 189.236 0.035 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H]1CC(=O)N[C@H]1C(=O)[O-] 575572219 352735217 /nfs/dbraw/zinc/73/52/17/352735217.db2.gz QNVUKZXLKWDVFY-BYPJNBLXSA-N -1 0 183.207 0.232 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H]1CC(=O)N[C@@H]1C(=O)[O-] 575572222 352735275 /nfs/dbraw/zinc/73/52/75/352735275.db2.gz QNVUKZXLKWDVFY-FUYZFFOTSA-N -1 0 183.207 0.232 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H]1CC(=O)N[C@H]1C(=O)[O-] 575572224 352735397 /nfs/dbraw/zinc/73/53/97/352735397.db2.gz QNVUKZXLKWDVFY-FZGKIIIMSA-N -1 0 183.207 0.232 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H]1CC(=O)N[C@@H]1C(=O)[O-] 575572225 352735419 /nfs/dbraw/zinc/73/54/19/352735419.db2.gz QNVUKZXLKWDVFY-LKXGYXEUSA-N -1 0 183.207 0.232 10 0 ACAERM C[C@@H]1C[C@@]1(C)N/C=C/C(=O)[O-] 575572533 352736514 /nfs/dbraw/zinc/73/65/14/352736514.db2.gz PELMRCFDWRPYLU-GNAQFYMWSA-N -1 0 155.197 0.973 10 0 ACAERM C[C@H]1C[C@@]1(C)N/C=C/C(=O)[O-] 575572534 352736646 /nfs/dbraw/zinc/73/66/46/352736646.db2.gz PELMRCFDWRPYLU-HVCAEDSRSA-N -1 0 155.197 0.973 10 0 ACAERM C[C@@H]1C[C@]1(C)N/C=C/C(=O)[O-] 575572535 352736795 /nfs/dbraw/zinc/73/67/95/352736795.db2.gz PELMRCFDWRPYLU-KTSMUEJMSA-N -1 0 155.197 0.973 10 0 ACAERM C[C@H]1C[C@]1(C)N/C=C/C(=O)[O-] 575572536 352736882 /nfs/dbraw/zinc/73/68/82/352736882.db2.gz PELMRCFDWRPYLU-XBXJFVOISA-N -1 0 155.197 0.973 10 0 ACAERM OCC1CC(N=c2nc[n-]s2)C1 575573089 352739456 /nfs/dbraw/zinc/73/94/56/352739456.db2.gz YWHMXPIFCKNQKJ-UHFFFAOYSA-N -1 0 185.252 0.143 10 0 ACAERM CC1(C)OCC[C@]1(CO)C(=O)[O-] 575573141 352740181 /nfs/dbraw/zinc/74/01/81/352740181.db2.gz TZACFWNTHPLSKD-QMMMGPOBSA-N -1 0 174.196 0.249 10 0 ACAERM CC1(C)OCC[C@@]1(CO)C(=O)[O-] 575573139 352740445 /nfs/dbraw/zinc/74/04/45/352740445.db2.gz TZACFWNTHPLSKD-MRVPVSSYSA-N -1 0 174.196 0.249 10 0 ACAERM C[C@@H]1C[C@H]1C1=NO[C@H](C(=O)[O-])C1 575573408 352741683 /nfs/dbraw/zinc/74/16/83/352741683.db2.gz XUWALSPOJMMJEC-XAHCXIQSSA-N -1 0 169.180 0.872 10 0 ACAERM C[C@@H]1C[C@@H]1C1=NO[C@@H](C(=O)[O-])C1 575573399 352741783 /nfs/dbraw/zinc/74/17/83/352741783.db2.gz XUWALSPOJMMJEC-JCGDXUMPSA-N -1 0 169.180 0.872 10 0 ACAERM C[C@@H]1C[C@H]1C1=NO[C@@H](C(=O)[O-])C1 575573406 352741800 /nfs/dbraw/zinc/74/18/00/352741800.db2.gz XUWALSPOJMMJEC-WYDQCIBASA-N -1 0 169.180 0.872 10 0 ACAERM C[C@@H]1C[C@@H]1C1=NO[C@H](C(=O)[O-])C1 575573409 352741847 /nfs/dbraw/zinc/74/18/47/352741847.db2.gz XUWALSPOJMMJEC-ZDLURKLDSA-N -1 0 169.180 0.872 10 0 ACAERM Cc1cccc(-n2cnc(=O)[n-]2)n1 575574868 352747946 /nfs/dbraw/zinc/74/79/46/352747946.db2.gz GLZCBZONMGTRJE-UHFFFAOYSA-N -1 0 176.179 0.676 10 0 ACAERM CCc1nc(NNC)cc(=O)[nH]1 575575051 352749588 /nfs/dbraw/zinc/74/95/88/352749588.db2.gz XDMSWRUFZJTENX-UHFFFAOYSA-N -1 0 168.200 0.291 10 0 ACAERM Cc1nc(C2CC2)[n-]c(=O)n1 575576664 352757580 /nfs/dbraw/zinc/75/75/80/352757580.db2.gz MKQFJHYQNADWFU-UHFFFAOYSA-N -1 0 151.169 0.763 10 0 ACAERM CCC(C)(C)n1c(=O)[n-][nH]c1=O 575576668 352757813 /nfs/dbraw/zinc/75/78/13/352757813.db2.gz MSQCUWRWLHCZPY-UHFFFAOYSA-N -1 0 171.200 0.834 10 0 ACAERM Cc1noc(=N[C@@H](C)CF)[n-]1 575577018 352759014 /nfs/dbraw/zinc/75/90/14/352759014.db2.gz BAVWPXLATKROTE-BYPYZUCNSA-N -1 0 159.164 0.570 10 0 ACAERM CC[C@@H](C)n1c(=O)[n-][nH]c1=O 575576893 352759109 /nfs/dbraw/zinc/75/91/09/352759109.db2.gz RMVKXZKPRFWFIK-SCSAIBSYSA-N -1 0 157.173 0.660 10 0 ACAERM CC[C@H](C)n1c(=O)[n-][nH]c1=O 575576871 352759117 /nfs/dbraw/zinc/75/91/17/352759117.db2.gz RMVKXZKPRFWFIK-BYPYZUCNSA-N -1 0 157.173 0.660 10 0 ACAERM Cc1noc(=N[C@H](C)CF)[n-]1 575577033 352759143 /nfs/dbraw/zinc/75/91/43/352759143.db2.gz BAVWPXLATKROTE-SCSAIBSYSA-N -1 0 159.164 0.570 10 0 ACAERM C[C@H](CF)Nc1nc[nH]c(=O)c1N 575577104 352759572 /nfs/dbraw/zinc/75/95/72/352759572.db2.gz BNRCXTLVAFQXCO-SCSAIBSYSA-N -1 0 186.190 0.534 10 0 ACAERM CS[C@H]1CC[C@H]1n1[n-]nnc1=N 575577138 352759626 /nfs/dbraw/zinc/75/96/26/352759626.db2.gz CEPBNLZWMUOQOJ-UHNVWZDZSA-N -1 0 185.256 0.152 10 0 ACAERM CCC(F)(F)Cc1nn[nH]n1 575577166 352759793 /nfs/dbraw/zinc/75/97/93/352759793.db2.gz ZNMRLTFEHNSDMJ-UHFFFAOYSA-N -1 0 162.143 0.788 10 0 ACAERM CS[C@@H]1CC[C@@H]1n1[n-]nnc1=N 575577135 352759863 /nfs/dbraw/zinc/75/98/63/352759863.db2.gz CEPBNLZWMUOQOJ-CRCLSJGQSA-N -1 0 185.256 0.152 10 0 ACAERM CS[C@@H]1CC[C@H]1n1[n-]nnc1=N 575577137 352759933 /nfs/dbraw/zinc/75/99/33/352759933.db2.gz CEPBNLZWMUOQOJ-RFZPGFLSSA-N -1 0 185.256 0.152 10 0 ACAERM C[C@@H](CF)Nc1nc[nH]c(=O)c1N 575577103 352760080 /nfs/dbraw/zinc/76/00/80/352760080.db2.gz BNRCXTLVAFQXCO-BYPYZUCNSA-N -1 0 186.190 0.534 10 0 ACAERM CC1(C)OCC[C@H]1c1nc(=O)o[n-]1 575577245 352760573 /nfs/dbraw/zinc/76/05/73/352760573.db2.gz LLBNSTNUOWEUKS-YFKPBYRVSA-N -1 0 184.195 0.645 10 0 ACAERM CC1(C)OCC[C@@H]1c1nc(=O)o[n-]1 575577244 352760763 /nfs/dbraw/zinc/76/07/63/352760763.db2.gz LLBNSTNUOWEUKS-RXMQYKEDSA-N -1 0 184.195 0.645 10 0 ACAERM CC1(C)C[C@@H]1C[C@@H](O)C(=O)[O-] 575578002 352764433 /nfs/dbraw/zinc/76/44/33/352764433.db2.gz TYNQVXRNFXFYML-NTSWFWBYSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@@H]1C[C@H](O)C(=O)[O-] 575578005 352764437 /nfs/dbraw/zinc/76/44/37/352764437.db2.gz TYNQVXRNFXFYML-WDSKDSINSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@H]1C[C@H](O)C(=O)[O-] 575578004 352764598 /nfs/dbraw/zinc/76/45/98/352764598.db2.gz TYNQVXRNFXFYML-RITPCOANSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@H]1C[C@@H](O)C(=O)[O-] 575578003 352764699 /nfs/dbraw/zinc/76/46/99/352764699.db2.gz TYNQVXRNFXFYML-PHDIDXHHSA-N -1 0 158.197 0.868 10 0 ACAERM S=c1[n-]nnn1C[C@@H]1CC12CC2 575578015 352765318 /nfs/dbraw/zinc/76/53/18/352765318.db2.gz TUKNSSHQHMNVGI-YFKPBYRVSA-N -1 0 182.252 0.762 10 0 ACAERM C[C@H](F)CCn1nn[n-]c1=S 575578095 352765391 /nfs/dbraw/zinc/76/53/91/352765391.db2.gz ZMMXZQFIYSUAOH-BYPYZUCNSA-N -1 0 176.220 0.710 10 0 ACAERM S=c1[n-]nnn1C[C@H]1CC12CC2 575578011 352765468 /nfs/dbraw/zinc/76/54/68/352765468.db2.gz TUKNSSHQHMNVGI-RXMQYKEDSA-N -1 0 182.252 0.762 10 0 ACAERM C[C@@H](F)CCn1nn[n-]c1=S 575578097 352765515 /nfs/dbraw/zinc/76/55/15/352765515.db2.gz ZMMXZQFIYSUAOH-SCSAIBSYSA-N -1 0 176.220 0.710 10 0 ACAERM CC1(C)C[C@]1(C)n1[n-]nnc1=N 575578149 352765921 /nfs/dbraw/zinc/76/59/21/352765921.db2.gz GXOCZPPQFGPFFT-ZETCQYMHSA-N -1 0 167.216 0.231 10 0 ACAERM CC1(C)C[C@@]1(C)n1[n-]nnc1=N 575578148 352766103 /nfs/dbraw/zinc/76/61/03/352766103.db2.gz GXOCZPPQFGPFFT-SSDOTTSWSA-N -1 0 167.216 0.231 10 0 ACAERM Cc1nn(CC(C)(C)O)c(C)c1[O-] 575578540 352768487 /nfs/dbraw/zinc/76/84/87/352768487.db2.gz CPPQWPCTXHHYPV-UHFFFAOYSA-N -1 0 184.239 0.976 10 0 ACAERM Cc1nc(-c2cc(=O)[nH][n-]2)sc1C 575578749 352769532 /nfs/dbraw/zinc/76/95/32/352769532.db2.gz FDVWANLUQQCGRV-UHFFFAOYSA-N -1 0 195.247 0.984 10 0 ACAERM O=c1[n-][nH]c(=O)n1C1CC1 575579196 352770905 /nfs/dbraw/zinc/77/09/05/352770905.db2.gz KWLIQFDTRCXEHC-UHFFFAOYSA-N -1 0 141.130 0.024 10 0 ACAERM CC1(C)C[C@@]1(C)Cn1[n-]nnc1=N 575579909 352774479 /nfs/dbraw/zinc/77/44/79/352774479.db2.gz OFJKTKUMKHIARG-QMMMGPOBSA-N -1 0 181.243 0.522 10 0 ACAERM CC1(C)C[C@]1(C)Cn1[n-]nnc1=N 575579908 352774482 /nfs/dbraw/zinc/77/44/82/352774482.db2.gz OFJKTKUMKHIARG-MRVPVSSYSA-N -1 0 181.243 0.522 10 0 ACAERM CO[C@H]1CN(C#N)[C@@](C)(C(=O)[O-])C1 575580117 352775671 /nfs/dbraw/zinc/77/56/71/352775671.db2.gz VGPASRQNSLASDG-HTRCEHHLSA-N -1 0 184.195 0.031 10 0 ACAERM CO[C@@H]1CN(C#N)[C@@](C)(C(=O)[O-])C1 575580124 352775683 /nfs/dbraw/zinc/77/56/83/352775683.db2.gz VGPASRQNSLASDG-POYBYMJQSA-N -1 0 184.195 0.031 10 0 ACAERM CO[C@@H]1CN(C#N)[C@](C)(C(=O)[O-])C1 575580127 352775703 /nfs/dbraw/zinc/77/57/03/352775703.db2.gz VGPASRQNSLASDG-XPUUQOCRSA-N -1 0 184.195 0.031 10 0 ACAERM CO[C@H]1CN(C#N)[C@](C)(C(=O)[O-])C1 575580125 352775804 /nfs/dbraw/zinc/77/58/04/352775804.db2.gz VGPASRQNSLASDG-SVRRBLITSA-N -1 0 184.195 0.031 10 0 ACAERM C[C@@H]1CCN1c1nc(C(=O)[O-])co1 575581202 352781051 /nfs/dbraw/zinc/78/10/51/352781051.db2.gz LNBINLWURURJAO-RXMQYKEDSA-N -1 0 182.179 0.971 10 0 ACAERM C[C@H]1CCN1c1nc(C(=O)[O-])co1 575581203 352781386 /nfs/dbraw/zinc/78/13/86/352781386.db2.gz LNBINLWURURJAO-YFKPBYRVSA-N -1 0 182.179 0.971 10 0 ACAERM CN=c1[n-]c([C@@H]2CCCCO2)no1 575581861 352783991 /nfs/dbraw/zinc/78/39/91/352783991.db2.gz ZARDVBRFFXGDTA-LURJTMIESA-N -1 0 183.211 0.775 10 0 ACAERM CN=c1[n-]c([C@H]2CCCCO2)no1 575581863 352784291 /nfs/dbraw/zinc/78/42/91/352784291.db2.gz ZARDVBRFFXGDTA-ZCFIWIBFSA-N -1 0 183.211 0.775 10 0 ACAERM C[C@@H]1C[C@]1(C(=O)[O-])[C@H]1COC[C@H]1O 575581955 352784778 /nfs/dbraw/zinc/78/47/78/352784778.db2.gz AVHJFEVXFRDDJH-JVZYCSMKSA-N -1 0 186.207 0.105 10 0 ACAERM C[C@@H]1C[C@]1(C(=O)[O-])[C@H]1COC[C@@H]1O 575581957 352784947 /nfs/dbraw/zinc/78/49/47/352784947.db2.gz AVHJFEVXFRDDJH-UTSKPXGSSA-N -1 0 186.207 0.105 10 0 ACAERM C[C@@H]1C[C@]1(C(=O)[O-])[C@@H]1COC[C@H]1O 575581956 352784982 /nfs/dbraw/zinc/78/49/82/352784982.db2.gz AVHJFEVXFRDDJH-JXOAFFINSA-N -1 0 186.207 0.105 10 0 ACAERM C[C@@H]1C[C@]1(C(=O)[O-])[C@@H]1COC[C@@H]1O 575581953 352785165 /nfs/dbraw/zinc/78/51/65/352785165.db2.gz AVHJFEVXFRDDJH-JAGXHNFQSA-N -1 0 186.207 0.105 10 0 ACAERM N[C@@H](c1n[nH]c(=O)[n-]1)C(F)(F)F 575582341 352787329 /nfs/dbraw/zinc/78/73/29/352787329.db2.gz FIPNSULXIDWXEJ-SFOWXEAESA-N -1 0 182.105 0.072 10 0 ACAERM N[C@H](c1n[nH]c(=O)[n-]1)C(F)(F)F 575582337 352787625 /nfs/dbraw/zinc/78/76/25/352787625.db2.gz FIPNSULXIDWXEJ-PVQJCKRUSA-N -1 0 182.105 0.072 10 0 ACAERM CC1(C)CC(Cn2[n-]nnc2=N)C1 575582367 352787839 /nfs/dbraw/zinc/78/78/39/352787839.db2.gz FGCQMIVUHPNCFQ-UHFFFAOYSA-N -1 0 181.243 0.522 10 0 ACAERM C[C@@H]1COC[C@H]1OCC(=O)[O-] 575582527 352788242 /nfs/dbraw/zinc/78/82/42/352788242.db2.gz GEJUWRLUOFSAQJ-PHDIDXHHSA-N -1 0 160.169 0.123 10 0 ACAERM C[C@H]1COC[C@H]1OCC(=O)[O-] 575582524 352788398 /nfs/dbraw/zinc/78/83/98/352788398.db2.gz GEJUWRLUOFSAQJ-NTSWFWBYSA-N -1 0 160.169 0.123 10 0 ACAERM C[C@H]1COC[C@@H]1OCC(=O)[O-] 575582530 352788487 /nfs/dbraw/zinc/78/84/87/352788487.db2.gz GEJUWRLUOFSAQJ-WDSKDSINSA-N -1 0 160.169 0.123 10 0 ACAERM C[C@@H]1COC[C@@H]1OCC(=O)[O-] 575582529 352788580 /nfs/dbraw/zinc/78/85/80/352788580.db2.gz GEJUWRLUOFSAQJ-RITPCOANSA-N -1 0 160.169 0.123 10 0 ACAERM Cc1ncc(-c2noc(=O)[nH]2)n1C 575582703 352789302 /nfs/dbraw/zinc/78/93/02/352789302.db2.gz RZFGKUCKADOSCD-UHFFFAOYSA-N -1 0 180.167 0.072 10 0 ACAERM FC(F)C1(n2nn[n-]c2=S)CC1 575582964 352790590 /nfs/dbraw/zinc/79/05/90/352790590.db2.gz XTPXGNTZROWJMW-UHFFFAOYSA-N -1 0 192.194 0.716 10 0 ACAERM Cc1nn([C@@H](C)C(=O)[O-])cc1N 575583129 352791422 /nfs/dbraw/zinc/79/14/22/352791422.db2.gz KIICETBBKFJMOM-YFKPBYRVSA-N -1 0 169.184 0.419 10 0 ACAERM Cc1nn([C@H](C)C(=O)[O-])cc1N 575583126 352791441 /nfs/dbraw/zinc/79/14/41/352791441.db2.gz KIICETBBKFJMOM-RXMQYKEDSA-N -1 0 169.184 0.419 10 0 ACAERM C/C=C/C1(O)CC(C(=O)[O-])C1 575583880 352794970 /nfs/dbraw/zinc/79/49/70/352794970.db2.gz NIQQQXJKJQCRBS-NSCUHMNNSA-N -1 0 156.181 0.788 10 0 ACAERM O=c1[n-]c([C@@H]2CC23CC3)n[nH]1 575584444 352797485 /nfs/dbraw/zinc/79/74/85/352797485.db2.gz GRYDJEPLVJFHRN-BYPYZUCNSA-N -1 0 151.169 0.778 10 0 ACAERM O=c1[n-]c([C@H]2CC23CC3)n[nH]1 575584445 352797635 /nfs/dbraw/zinc/79/76/35/352797635.db2.gz GRYDJEPLVJFHRN-SCSAIBSYSA-N -1 0 151.169 0.778 10 0 ACAERM C[C@H](O)C[C@@]1(C(=O)[O-])C[C@@H]1C 575585779 352804095 /nfs/dbraw/zinc/80/40/95/352804095.db2.gz NGIXKDASPGUJGE-HAFWLYHUSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1C[C@@]1(CCO)C(=O)[O-] 575585736 352804181 /nfs/dbraw/zinc/80/41/81/352804181.db2.gz MJPJWEHHHYDIBJ-IYSWYEEDSA-N -1 0 144.170 0.480 10 0 ACAERM C[C@H]1C[C@@]1(CCO)C(=O)[O-] 575585733 352804243 /nfs/dbraw/zinc/80/42/43/352804243.db2.gz MJPJWEHHHYDIBJ-CAHLUQPWSA-N -1 0 144.170 0.480 10 0 ACAERM C[C@H]1C[C@]1(CCO)C(=O)[O-] 575585735 352804380 /nfs/dbraw/zinc/80/43/80/352804380.db2.gz MJPJWEHHHYDIBJ-FSPLSTOPSA-N -1 0 144.170 0.480 10 0 ACAERM C[C@@H]1C[C@]1(CCO)C(=O)[O-] 575585738 352804456 /nfs/dbraw/zinc/80/44/56/352804456.db2.gz MJPJWEHHHYDIBJ-VDTYLAMSSA-N -1 0 144.170 0.480 10 0 ACAERM C[C@H](O)C[C@]1(C(=O)[O-])C[C@@H]1C 575585780 352804485 /nfs/dbraw/zinc/80/44/85/352804485.db2.gz NGIXKDASPGUJGE-VMHSAVOQSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](O)C[C@]1(C(=O)[O-])C[C@H]1C 575585777 352804516 /nfs/dbraw/zinc/80/45/16/352804516.db2.gz NGIXKDASPGUJGE-GKROBHDKSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](O)C[C@@]1(C(=O)[O-])C[C@H]1C 575585776 352804573 /nfs/dbraw/zinc/80/45/73/352804573.db2.gz NGIXKDASPGUJGE-CHKWXVPMSA-N -1 0 158.197 0.868 10 0 ACAERM N#CN1C[C@@H](C(=O)[O-])C(F)(F)C1 575585939 352804890 /nfs/dbraw/zinc/80/48/90/352804890.db2.gz QYLRCVGFXLWCLE-BYPYZUCNSA-N -1 0 176.122 0.119 10 0 ACAERM N#CN1C[C@H](C(=O)[O-])C(F)(F)C1 575586013 352805873 /nfs/dbraw/zinc/80/58/73/352805873.db2.gz QYLRCVGFXLWCLE-SCSAIBSYSA-N -1 0 176.122 0.119 10 0 ACAERM C[C@H](CO)[C@@]1(C(=O)[O-])C[C@@H]1C 575586295 352806646 /nfs/dbraw/zinc/80/66/46/352806646.db2.gz XCVWCHXQCWRCHA-SHYZEUOFSA-N -1 0 158.197 0.726 10 0 ACAERM C[C@H](CO)[C@@]1(C(=O)[O-])C[C@H]1C 575586283 352806685 /nfs/dbraw/zinc/80/66/85/352806685.db2.gz XCVWCHXQCWRCHA-ATRFCDNQSA-N -1 0 158.197 0.726 10 0 ACAERM C[C@H](CO)[C@]1(C(=O)[O-])C[C@@H]1C 575586293 352806961 /nfs/dbraw/zinc/80/69/61/352806961.db2.gz XCVWCHXQCWRCHA-BBVRLYRLSA-N -1 0 158.197 0.726 10 0 ACAERM C[C@H](CO)[C@]1(C(=O)[O-])C[C@H]1C 575586294 352807043 /nfs/dbraw/zinc/80/70/43/352807043.db2.gz XCVWCHXQCWRCHA-JKMUOGBPSA-N -1 0 158.197 0.726 10 0 ACAERM COC[C@@]1(C(=O)[O-])C[C@@H]1C 575586417 352807417 /nfs/dbraw/zinc/80/74/17/352807417.db2.gz ZUCDNYZANLYFTN-FSPLSTOPSA-N -1 0 144.170 0.744 10 0 ACAERM COC[C@@]1(C(=O)[O-])C[C@H]1C 575586419 352807466 /nfs/dbraw/zinc/80/74/66/352807466.db2.gz ZUCDNYZANLYFTN-VDTYLAMSSA-N -1 0 144.170 0.744 10 0 ACAERM COC[C@]1(C(=O)[O-])C[C@@H]1C 575586416 352807516 /nfs/dbraw/zinc/80/75/16/352807516.db2.gz ZUCDNYZANLYFTN-CAHLUQPWSA-N -1 0 144.170 0.744 10 0 ACAERM COC[C@]1(C(=O)[O-])C[C@H]1C 575586418 352807596 /nfs/dbraw/zinc/80/75/96/352807596.db2.gz ZUCDNYZANLYFTN-IYSWYEEDSA-N -1 0 144.170 0.744 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H](O)CC(=O)[O-] 575586639 352808190 /nfs/dbraw/zinc/80/81/90/352808190.db2.gz CAQOONAADZUNNI-NGJCXOISSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@H]1C[C@H]1[C@H](O)CC(=O)[O-] 575586638 352808202 /nfs/dbraw/zinc/80/82/02/352808202.db2.gz CAQOONAADZUNNI-HSUXUTPPSA-N -1 0 144.170 0.478 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H]1C[C@@H]1C 575586629 352808229 /nfs/dbraw/zinc/80/82/29/352808229.db2.gz BZWDNZLWIXHJNN-JKUQZMGJSA-N -1 0 144.170 0.742 10 0 ACAERM C[C@@H]1C[C@H]1[C@@H](O)CC(=O)[O-] 575586640 352808256 /nfs/dbraw/zinc/80/82/56/352808256.db2.gz CAQOONAADZUNNI-PBXRRBTRSA-N -1 0 144.170 0.478 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H]1C[C@H]1C 575586634 352808266 /nfs/dbraw/zinc/80/82/66/352808266.db2.gz BZWDNZLWIXHJNN-PBXRRBTRSA-N -1 0 144.170 0.742 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H]1C[C@H]1C 575586636 352808301 /nfs/dbraw/zinc/80/83/01/352808301.db2.gz BZWDNZLWIXHJNN-SRQIZXRXSA-N -1 0 144.170 0.742 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H](O)CC(=O)[O-] 575586641 352808361 /nfs/dbraw/zinc/80/83/61/352808361.db2.gz CAQOONAADZUNNI-SRQIZXRXSA-N -1 0 144.170 0.478 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H]1C[C@@H]1C 575586637 352808486 /nfs/dbraw/zinc/80/84/86/352808486.db2.gz BZWDNZLWIXHJNN-ZLUOBGJFSA-N -1 0 144.170 0.742 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CC12CC2 575586966 352809576 /nfs/dbraw/zinc/80/95/76/352809576.db2.gz FLISVKNVUNDXJI-CRCLSJGQSA-N -1 0 142.154 0.232 10 0 ACAERM CO[C@H](C(=O)[O-])[C@H]1CC12CC2 575586867 352809580 /nfs/dbraw/zinc/80/95/80/352809580.db2.gz DFLLUVHCIYWAMR-RITPCOANSA-N -1 0 156.181 0.886 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@@H]1CC12CC2 575586864 352809586 /nfs/dbraw/zinc/80/95/86/352809586.db2.gz DFLLUVHCIYWAMR-NTSWFWBYSA-N -1 0 156.181 0.886 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@H]1CC12CC2 575586865 352809624 /nfs/dbraw/zinc/80/96/24/352809624.db2.gz DFLLUVHCIYWAMR-PHDIDXHHSA-N -1 0 156.181 0.886 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CC12CC2 575586968 352809727 /nfs/dbraw/zinc/80/97/27/352809727.db2.gz FLISVKNVUNDXJI-RFZPGFLSSA-N -1 0 142.154 0.232 10 0 ACAERM CO[C@H](C(=O)[O-])[C@@H]1CC12CC2 575586870 352809771 /nfs/dbraw/zinc/80/97/71/352809771.db2.gz DFLLUVHCIYWAMR-WDSKDSINSA-N -1 0 156.181 0.886 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1CC12CC2 575586969 352809789 /nfs/dbraw/zinc/80/97/89/352809789.db2.gz FLISVKNVUNDXJI-UHNVWZDZSA-N -1 0 142.154 0.232 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CC12CC2 575586970 352809895 /nfs/dbraw/zinc/80/98/95/352809895.db2.gz FLISVKNVUNDXJI-WHFBIAKZSA-N -1 0 142.154 0.232 10 0 ACAERM O=c1[n-][nH]c(=O)n1CC1CC1 575587548 352812629 /nfs/dbraw/zinc/81/26/29/352812629.db2.gz CGJZGCAZCAQTFP-UHFFFAOYSA-N -1 0 155.157 0.099 10 0 ACAERM S=c1[n-]nnn1[C@]12CCC[C@H]1C2 575587774 352814203 /nfs/dbraw/zinc/81/42/03/352814203.db2.gz ACPLMXVXYGTXBS-FSPLSTOPSA-N -1 0 182.252 0.861 10 0 ACAERM S=c1[n-]nnn1[C@@]12CCC[C@@H]1C2 575587775 352814299 /nfs/dbraw/zinc/81/42/99/352814299.db2.gz ACPLMXVXYGTXBS-IYSWYEEDSA-N -1 0 182.252 0.861 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H](O)[C@@H](F)C(=O)[O-] 575588180 352816676 /nfs/dbraw/zinc/81/66/76/352816676.db2.gz LXRLFIPETIEBJI-JGWLITMVSA-N -1 0 162.160 0.426 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H](O)[C@H](F)C(=O)[O-] 575588179 352816698 /nfs/dbraw/zinc/81/66/98/352816698.db2.gz LXRLFIPETIEBJI-DPYQTVNSSA-N -1 0 162.160 0.426 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H](O)[C@@H](F)C(=O)[O-] 575588181 352816765 /nfs/dbraw/zinc/81/67/65/352816765.db2.gz LXRLFIPETIEBJI-MOJAZDJTSA-N -1 0 162.160 0.426 10 0 ACAERM O=C([O-])C(=O)C[C@@H]1CC12CC2 575588230 352816775 /nfs/dbraw/zinc/81/67/75/352816775.db2.gz MDHPAMBJOVFFMT-RXMQYKEDSA-N -1 0 154.165 0.830 10 0 ACAERM O=C([O-])C(=O)C[C@H]1CC12CC2 575588231 352817008 /nfs/dbraw/zinc/81/70/08/352817008.db2.gz MDHPAMBJOVFFMT-YFKPBYRVSA-N -1 0 154.165 0.830 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H](O)[C@H](F)C(=O)[O-] 575588182 352817167 /nfs/dbraw/zinc/81/71/67/352817167.db2.gz LXRLFIPETIEBJI-VANKVMQKSA-N -1 0 162.160 0.426 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H](O)[C@@H](C)C(=O)[O-] 575589092 352821311 /nfs/dbraw/zinc/82/13/11/352821311.db2.gz OKDZQXCPAVLFBH-MVIOUDGNSA-N -1 0 158.197 0.724 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](O)[C@H]1C[C@H]1C 575589088 352821429 /nfs/dbraw/zinc/82/14/29/352821429.db2.gz OKDZQXCPAVLFBH-BWBBJGPYSA-N -1 0 158.197 0.724 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](O)[C@H]1C[C@H]1C 575589089 352821522 /nfs/dbraw/zinc/82/15/22/352821522.db2.gz OKDZQXCPAVLFBH-JRTVQGFMSA-N -1 0 158.197 0.724 10 0 ACAERM C[C@@H]1C[C@@H]1[C@@H](O)[C@@H](C)C(=O)[O-] 575589091 352821661 /nfs/dbraw/zinc/82/16/61/352821661.db2.gz OKDZQXCPAVLFBH-JWXFUTCRSA-N -1 0 158.197 0.724 10 0 ACAERM CC1(C)C[C@H]1[C@H](O)CC(=O)[O-] 575589552 352823110 /nfs/dbraw/zinc/82/31/10/352823110.db2.gz LZYNTMVKQMDTDM-NTSWFWBYSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@H]1[C@@H](O)CC(=O)[O-] 575589555 352823187 /nfs/dbraw/zinc/82/31/87/352823187.db2.gz LZYNTMVKQMDTDM-WDSKDSINSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@@H]1[C@@H](O)CC(=O)[O-] 575589554 352823269 /nfs/dbraw/zinc/82/32/69/352823269.db2.gz LZYNTMVKQMDTDM-RITPCOANSA-N -1 0 158.197 0.868 10 0 ACAERM CC1(C)C[C@@H]1[C@H](O)CC(=O)[O-] 575589553 352823277 /nfs/dbraw/zinc/82/32/77/352823277.db2.gz LZYNTMVKQMDTDM-PHDIDXHHSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])C[C@H](O)[C@H]1CC12CC2 575589612 352823869 /nfs/dbraw/zinc/82/38/69/352823869.db2.gz OOSSUNVOJFMVBL-RITPCOANSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C[C@@H](O)[C@@H]1CC12CC2 575589607 352823997 /nfs/dbraw/zinc/82/39/97/352823997.db2.gz OOSSUNVOJFMVBL-NTSWFWBYSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C[C@H](O)[C@@H]1CC12CC2 575589614 352824106 /nfs/dbraw/zinc/82/41/06/352824106.db2.gz OOSSUNVOJFMVBL-WDSKDSINSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C[C@@H](O)[C@H]1CC12CC2 575589609 352824134 /nfs/dbraw/zinc/82/41/34/352824134.db2.gz OOSSUNVOJFMVBL-PHDIDXHHSA-N -1 0 156.181 0.622 10 0 ACAERM O=C([O-])C(=O)N1CCC2(CC1)CC2 575590398 352827755 /nfs/dbraw/zinc/82/77/55/352827755.db2.gz SEEQNUBYNFDPSA-UHFFFAOYSA-N -1 0 183.207 0.474 10 0 ACAERM CCN(C#N)[C@@H](C)C(=O)[O-] 575590964 352829664 /nfs/dbraw/zinc/82/96/64/352829664.db2.gz ILMVSVLCOIJBPB-YFKPBYRVSA-N -1 0 142.158 0.262 10 0 ACAERM CCN(C#N)[C@H](C)C(=O)[O-] 575590963 352829857 /nfs/dbraw/zinc/82/98/57/352829857.db2.gz ILMVSVLCOIJBPB-RXMQYKEDSA-N -1 0 142.158 0.262 10 0 ACAERM CC1(C)C[C@H]1[C@H](O)C(=O)[O-] 575591256 352831071 /nfs/dbraw/zinc/83/10/71/352831071.db2.gz SLYIEYUMRVXAJI-WHFBIAKZSA-N -1 0 144.170 0.478 10 0 ACAERM CC1(C)C[C@H]1[C@@H](O)C(=O)[O-] 575591249 352831086 /nfs/dbraw/zinc/83/10/86/352831086.db2.gz SLYIEYUMRVXAJI-CRCLSJGQSA-N -1 0 144.170 0.478 10 0 ACAERM CC1(C)C[C@@H]1[C@@H](O)C(=O)[O-] 575591251 352831222 /nfs/dbraw/zinc/83/12/22/352831222.db2.gz SLYIEYUMRVXAJI-RFZPGFLSSA-N -1 0 144.170 0.478 10 0 ACAERM CC1(C)C[C@@H]1[C@H](O)C(=O)[O-] 575591254 352831584 /nfs/dbraw/zinc/83/15/84/352831584.db2.gz SLYIEYUMRVXAJI-UHNVWZDZSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@H]1C[C@@]1(C)CNc1n[nH]c(N)n1 575591653 352832924 /nfs/dbraw/zinc/83/29/24/352832924.db2.gz QGWDKUQOXGMJKM-XNCJUZBTSA-N -1 0 181.243 0.097 10 0 ACAERM C[C@H]1C[C@]1(C)CNc1n[nH]c(N)n1 575591658 352833017 /nfs/dbraw/zinc/83/30/17/352833017.db2.gz QGWDKUQOXGMJKM-YLWLKBPMSA-N -1 0 181.243 0.097 10 0 ACAERM C[C@@H]1C[C@@]1(C)CNc1n[nH]c(N)n1 575591654 352833025 /nfs/dbraw/zinc/83/30/25/352833025.db2.gz QGWDKUQOXGMJKM-XRGYYRRGSA-N -1 0 181.243 0.097 10 0 ACAERM C[C@@H]1C[C@]1(C)CNc1n[nH]c(N)n1 575591649 352833067 /nfs/dbraw/zinc/83/30/67/352833067.db2.gz QGWDKUQOXGMJKM-SVGQVSJJSA-N -1 0 181.243 0.097 10 0 ACAERM C[C@H]1COC[C@@H](C)N1/C=C/C(=O)[O-] 575591786 352833676 /nfs/dbraw/zinc/83/36/76/352833676.db2.gz ZEQXPMAGKZFXEL-ZKMUWOAOSA-N -1 0 185.223 0.694 10 0 ACAERM C[C@@H]1COC[C@@H](C)N1/C=C/C(=O)[O-] 575591781 352833751 /nfs/dbraw/zinc/83/37/51/352833751.db2.gz ZEQXPMAGKZFXEL-ATXJSMISSA-N -1 0 185.223 0.694 10 0 ACAERM C[C@H]1COC[C@H](C)N1/C=C/C(=O)[O-] 575591783 352833880 /nfs/dbraw/zinc/83/38/80/352833880.db2.gz ZEQXPMAGKZFXEL-HENSLRDNSA-N -1 0 185.223 0.694 10 0 ACAERM C[C@@H]1C[C@H]1CC(=O)C(=O)[O-] 575591888 352834221 /nfs/dbraw/zinc/83/42/21/352834221.db2.gz ZRQIZJYOXXPBOI-UHNVWZDZSA-N -1 0 142.154 0.686 10 0 ACAERM C[C@@H]1C[C@@H]1CC(=O)C(=O)[O-] 575591884 352834386 /nfs/dbraw/zinc/83/43/86/352834386.db2.gz ZRQIZJYOXXPBOI-RFZPGFLSSA-N -1 0 142.154 0.686 10 0 ACAERM C[C@H]1C[C@@H]1CC(=O)C(=O)[O-] 575591879 352834599 /nfs/dbraw/zinc/83/45/99/352834599.db2.gz ZRQIZJYOXXPBOI-CRCLSJGQSA-N -1 0 142.154 0.686 10 0 ACAERM C[C@H]1C[C@H]1CC(=O)C(=O)[O-] 575591893 352834914 /nfs/dbraw/zinc/83/49/14/352834914.db2.gz ZRQIZJYOXXPBOI-WHFBIAKZSA-N -1 0 142.154 0.686 10 0 ACAERM O=C([O-])[C@@H]1OCC[C@H]1n1cccc1 575591965 352835140 /nfs/dbraw/zinc/83/51/40/352835140.db2.gz VZGICYGRVTWFSJ-HTQZYQBOSA-N -1 0 181.191 0.903 10 0 ACAERM O=C([O-])[C@H]1OCC[C@@H]1n1cccc1 575591972 352835214 /nfs/dbraw/zinc/83/52/14/352835214.db2.gz VZGICYGRVTWFSJ-YUMQZZPRSA-N -1 0 181.191 0.903 10 0 ACAERM O=C([O-])[C@H]1OCC[C@H]1n1cccc1 575591968 352835633 /nfs/dbraw/zinc/83/56/33/352835633.db2.gz VZGICYGRVTWFSJ-SFYZADRCSA-N -1 0 181.191 0.903 10 0 ACAERM CO[C@@]1(C)C[C@H]1n1nn[n-]c1=S 575592764 352838873 /nfs/dbraw/zinc/83/88/73/352838873.db2.gz KJXGJFJYPJCJKC-XINAWCOVSA-N -1 0 186.240 0.312 10 0 ACAERM CC1(C)C[C@@]1(C)NC(=O)C(=O)[O-] 575592547 352839263 /nfs/dbraw/zinc/83/92/63/352839263.db2.gz WAEVJWTULVXKNR-MRVPVSSYSA-N -1 0 171.196 0.376 10 0 ACAERM CO[C@]1(C)C[C@H]1n1nn[n-]c1=S 575592757 352839299 /nfs/dbraw/zinc/83/92/99/352839299.db2.gz KJXGJFJYPJCJKC-INEUFUBQSA-N -1 0 186.240 0.312 10 0 ACAERM CO[C@]1(C)C[C@@H]1n1nn[n-]c1=S 575592763 352839335 /nfs/dbraw/zinc/83/93/35/352839335.db2.gz KJXGJFJYPJCJKC-UJURSFKZSA-N -1 0 186.240 0.312 10 0 ACAERM CC1(C)C[C@]1(C)NC(=O)C(=O)[O-] 575592548 352839339 /nfs/dbraw/zinc/83/93/39/352839339.db2.gz WAEVJWTULVXKNR-QMMMGPOBSA-N -1 0 171.196 0.376 10 0 ACAERM CO[C@@]1(C)C[C@@H]1n1nn[n-]c1=S 575592762 352839372 /nfs/dbraw/zinc/83/93/72/352839372.db2.gz KJXGJFJYPJCJKC-NJGYIYPDSA-N -1 0 186.240 0.312 10 0 ACAERM O=C([O-])[C@@H](O)Cc1cscn1 575592865 352840151 /nfs/dbraw/zinc/84/01/51/352840151.db2.gz YNNCZQQZCREWMD-YFKPBYRVSA-N -1 0 173.193 0.131 10 0 ACAERM O=C([O-])[C@H](O)Cc1cscn1 575592863 352840306 /nfs/dbraw/zinc/84/03/06/352840306.db2.gz YNNCZQQZCREWMD-RXMQYKEDSA-N -1 0 173.193 0.131 10 0 ACAERM O=C([O-])/C=C/N1CC2(CCCO2)C1 575593336 352843002 /nfs/dbraw/zinc/84/30/02/352843002.db2.gz BXEPTFUEEMXUKY-DUXPYHPUSA-N -1 0 183.207 0.450 10 0 ACAERM CN=c1nc([C@@H]2CCCN2C)[n-]s1 575593674 352844919 /nfs/dbraw/zinc/84/49/19/352844919.db2.gz MLWMIFHDFNIEGY-LURJTMIESA-N -1 0 198.295 0.768 10 0 ACAERM CN=c1nc([C@H]2CCCN2C)[n-]s1 575593675 352845114 /nfs/dbraw/zinc/84/51/14/352845114.db2.gz MLWMIFHDFNIEGY-ZCFIWIBFSA-N -1 0 198.295 0.768 10 0 ACAERM N=c1nn[n-]n1[C@H]1CCCC12CC2 575595189 352853742 /nfs/dbraw/zinc/85/37/42/352853742.db2.gz XANWSGKGJBUAKM-LURJTMIESA-N -1 0 179.227 0.591 10 0 ACAERM N=c1nn[n-]n1[C@@H]1CCCC12CC2 575595190 352854025 /nfs/dbraw/zinc/85/40/25/352854025.db2.gz XANWSGKGJBUAKM-ZCFIWIBFSA-N -1 0 179.227 0.591 10 0 ACAERM Cn1[n-]c(C[S@@](C)=O)cc1=O 575601238 352863885 /nfs/dbraw/zinc/86/38/85/352863885.db2.gz RHTIBVXYPNZQBN-LLVKDONJSA-N -1 0 174.225 0.004 10 0 ACAERM OC1CC(c2n[n-]c(=S)o2)C1 575601075 352864079 /nfs/dbraw/zinc/86/40/79/352864079.db2.gz IVOCVQFEEHZGIH-UHFFFAOYSA-N -1 0 172.209 0.597 10 0 ACAERM O=c1[nH]c(=S)[nH]c([O-])c1CCF 575601107 352864169 /nfs/dbraw/zinc/86/41/69/352864169.db2.gz JCVWYLVZBSJNHL-UHFFFAOYSA-N -1 0 190.199 0.689 10 0 ACAERM Cn1[n-]c(C[S@](C)=O)cc1=O 575601239 352864341 /nfs/dbraw/zinc/86/43/41/352864341.db2.gz RHTIBVXYPNZQBN-NSHDSACASA-N -1 0 174.225 0.004 10 0 ACAERM O=C([O-])/C=C/c1ccc2nncn2n1 575600995 352864384 /nfs/dbraw/zinc/86/43/84/352864384.db2.gz CUCDIDQFHNNCHA-DUXPYHPUSA-N -1 0 190.162 0.222 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H]2CCC[C@@H](O)[C@@H]12 575601473 352864749 /nfs/dbraw/zinc/86/47/49/352864749.db2.gz BHPUNZDCULHVFI-WCTZXXKLSA-N -1 0 186.207 0.247 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H]2CCC[C@@H](O)[C@H]12 575601474 352864700 /nfs/dbraw/zinc/86/47/00/352864700.db2.gz BHPUNZDCULHVFI-XUTVFYLZSA-N -1 0 186.207 0.247 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H]2CCC[C@H](O)[C@@H]12 575601472 352864770 /nfs/dbraw/zinc/86/47/70/352864770.db2.gz BHPUNZDCULHVFI-ULAWRXDQSA-N -1 0 186.207 0.247 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H]2CCC[C@H](O)[C@H]12 575601471 352865097 /nfs/dbraw/zinc/86/50/97/352865097.db2.gz BHPUNZDCULHVFI-CWKFCGSDSA-N -1 0 186.207 0.247 10 0 ACAERM O=C([O-])CCNc1cn[nH]c1 575601817 352865332 /nfs/dbraw/zinc/86/53/32/352865332.db2.gz DXVWKJXVFAFHII-UHFFFAOYSA-N -1 0 155.157 0.296 10 0 ACAERM CC[C@H]1COc2cc(C(=O)[O-])nn2C1 575602335 352866189 /nfs/dbraw/zinc/86/61/89/352866189.db2.gz MMFDZPCFBZMFJJ-ZCFIWIBFSA-N -1 0 196.206 1.000 10 0 ACAERM CC[C@@H]1COc2cc(C(=O)[O-])nn2C1 575602334 352866396 /nfs/dbraw/zinc/86/63/96/352866396.db2.gz MMFDZPCFBZMFJJ-LURJTMIESA-N -1 0 196.206 1.000 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H]2CCCC(=O)[C@@H]21 575603019 352866692 /nfs/dbraw/zinc/86/66/92/352866692.db2.gz YMXPMNOOYGDIQG-DTLFHODZSA-N -1 0 184.191 0.455 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H]2CCCC(=O)[C@@H]12 575603020 352866706 /nfs/dbraw/zinc/86/67/06/352866706.db2.gz YMXPMNOOYGDIQG-LPBLVHEISA-N -1 0 184.191 0.455 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H]2CCCC(=O)[C@H]12 575603022 352866764 /nfs/dbraw/zinc/86/67/64/352866764.db2.gz YMXPMNOOYGDIQG-NJUXHZRNSA-N -1 0 184.191 0.455 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H]2CCCC(=O)[C@H]21 575603021 352867088 /nfs/dbraw/zinc/86/70/88/352867088.db2.gz YMXPMNOOYGDIQG-MHSYXAOVSA-N -1 0 184.191 0.455 10 0 ACAERM CCc1cc([O-])cc(C(N)=O)c1C#N 575643960 352872038 /nfs/dbraw/zinc/87/20/38/352872038.db2.gz CHKUNXLBFQOVAG-UHFFFAOYSA-N -1 0 190.202 0.925 10 0 ACAERM CCc1cc(C#N)cc(C(N)=O)c1[O-] 575644063 352872382 /nfs/dbraw/zinc/87/23/82/352872382.db2.gz CNIZMJPNHTVZFV-UHFFFAOYSA-N -1 0 190.202 0.925 10 0 ACAERM N#Cc1c(F)cc([O-])cc1CO 575645163 352873791 /nfs/dbraw/zinc/87/37/91/352873791.db2.gz FGEYFYHGDRUIAL-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM CCc1cc([O-])c(C#N)cc1C(N)=O 575645416 352874573 /nfs/dbraw/zinc/87/45/73/352874573.db2.gz IFZSNXPSVRXWBR-UHFFFAOYSA-N -1 0 190.202 0.925 10 0 ACAERM CCc1cc([O-])c(C(N)=O)cc1C#N 575646132 352874916 /nfs/dbraw/zinc/87/49/16/352874916.db2.gz MJHZXLMAWILNGE-UHFFFAOYSA-N -1 0 190.202 0.925 10 0 ACAERM N#Cc1cc([O-])c(F)c(CO)c1 575645864 352875209 /nfs/dbraw/zinc/87/52/09/352875209.db2.gz GTGCSVXKGQPVCZ-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM N#Cc1cc([O-])c(F)cc1CO 575646428 352875648 /nfs/dbraw/zinc/87/56/48/352875648.db2.gz IKWOYKLRBGDKSS-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM CCc1cc(C#N)c([O-])c(C(N)=O)c1 575646525 352875711 /nfs/dbraw/zinc/87/57/11/352875711.db2.gz OLDJEURAITYXDO-UHFFFAOYSA-N -1 0 190.202 0.925 10 0 ACAERM N#Cc1cc(F)c([O-])cc1CO 575646692 352875780 /nfs/dbraw/zinc/87/57/80/352875780.db2.gz JIWGCGOOOOFMHU-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM CCc1cc([O-])c(C(N)=O)c(C#N)c1 575646374 352875915 /nfs/dbraw/zinc/87/59/15/352875915.db2.gz NIFBEHCRBKHPQS-UHFFFAOYSA-N -1 0 190.202 0.925 10 0 ACAERM CCc1cc(C#N)cc([O-])c1C(N)=O 575647494 352877030 /nfs/dbraw/zinc/87/70/30/352877030.db2.gz UKVWTAFEJGIIJU-UHFFFAOYSA-N -1 0 190.202 0.925 10 0 ACAERM N#Cc1c([O-])cc(F)cc1CO 575647676 352877163 /nfs/dbraw/zinc/87/71/63/352877163.db2.gz LZADJGIFMBBSIR-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM N#Cc1cc(CO)cc([O-])c1F 575649881 352880082 /nfs/dbraw/zinc/88/00/82/352880082.db2.gz VDBMUSJTWXRINL-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM N#Cc1c([O-])cc(CO)cc1F 575650454 352880671 /nfs/dbraw/zinc/88/06/71/352880671.db2.gz YNUMVZMLLWIRRH-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM N#Cc1cc(CO)c(F)cc1[O-] 575650440 352881147 /nfs/dbraw/zinc/88/11/47/352881147.db2.gz YHZFHRSXXQATSP-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM N#Cc1cc(F)c([O-])c(CO)c1 575650423 352881202 /nfs/dbraw/zinc/88/12/02/352881202.db2.gz XYZPQGGFGGUJFU-UHFFFAOYSA-N -1 0 167.139 0.895 10 0 ACAERM NC(=O)c1cc([S-])cc(O)c1F 575702104 352890334 /nfs/dbraw/zinc/89/03/34/352890334.db2.gz BADSEFMVOOSFAZ-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM COc1cc(F)cc([O-])c1C(N)=O 575705690 352891113 /nfs/dbraw/zinc/89/11/13/352891113.db2.gz KRILJPOOXXBGGF-UHFFFAOYSA-N -1 0 185.154 0.639 10 0 ACAERM NC(=O)c1cc(F)cc(O)c1[S-] 575704950 352891166 /nfs/dbraw/zinc/89/11/66/352891166.db2.gz DJWMKYRLKLPWHZ-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1ccc([S-])c(O)c1F 575704555 352891170 /nfs/dbraw/zinc/89/11/70/352891170.db2.gz XSRKZRNXEUHWAB-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1cc(O)c(F)cc1[S-] 575705380 352891188 /nfs/dbraw/zinc/89/11/88/352891188.db2.gz IQADAOCCXMODHU-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1c(O)cc([S-])cc1F 575703666 352891217 /nfs/dbraw/zinc/89/12/17/352891217.db2.gz PKCQJASPNBYMEQ-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM COc1ccc(F)c([O-])c1C(N)=O 575704755 352891227 /nfs/dbraw/zinc/89/12/27/352891227.db2.gz BNKVWXWMGXPAMP-UHFFFAOYSA-N -1 0 185.154 0.639 10 0 ACAERM NC(=O)c1cc([S-])c(F)cc1O 575704959 352891263 /nfs/dbraw/zinc/89/12/63/352891263.db2.gz DOZNWKILQTZEIN-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM COc1ccc(C(N)=O)c([O-])c1F 575705776 352891981 /nfs/dbraw/zinc/89/19/81/352891981.db2.gz NFTRKZNNFUOFHX-UHFFFAOYSA-N -1 0 185.154 0.639 10 0 ACAERM NC(=O)c1cc(O)c([S-])c(F)c1 575705484 352891349 /nfs/dbraw/zinc/89/13/49/352891349.db2.gz JMSYOQWJVYKEDK-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1cc(O)c(F)c([S-])c1 575705316 352891462 /nfs/dbraw/zinc/89/14/62/352891462.db2.gz IIHNTSUZQCTLMH-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1cc([S-])cc(F)c1O 575706555 352891715 /nfs/dbraw/zinc/89/17/15/352891715.db2.gz ZVPSELVBYBCEDL-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1ccc(F)c(O)c1[S-] 575706452 352891753 /nfs/dbraw/zinc/89/17/53/352891753.db2.gz WBVGAEXJMUIXBR-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1c([S-])ccc(F)c1O 575706554 352891794 /nfs/dbraw/zinc/89/17/94/352891794.db2.gz ZUSVKSCVRZQGAL-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1c(O)cc(F)cc1[S-] 575706361 352891869 /nfs/dbraw/zinc/89/18/69/352891869.db2.gz UYAVATVJUHBBIF-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM COc1cc([O-])c(C(N)=O)c(F)c1 575706241 352892166 /nfs/dbraw/zinc/89/21/66/352892166.db2.gz UFTBCBWVVYPBSI-UHFFFAOYSA-N -1 0 185.154 0.639 10 0 ACAERM NC(=O)c1ccc([S-])c(F)c1O 575705865 352892182 /nfs/dbraw/zinc/89/21/82/352892182.db2.gz PHZRRQMFEPNPEQ-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM NC(=O)c1cc(F)cc([S-])c1O 575706513 352892248 /nfs/dbraw/zinc/89/22/48/352892248.db2.gz YDGLEULCZRMRLI-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM Nc1cc(O)c(F)cc1CC(=O)[O-] 575717977 352896689 /nfs/dbraw/zinc/89/66/89/352896689.db2.gz FCLGTWSVYNMIDE-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1cc(O)c(F)c(CC(=O)[O-])c1 575717885 352896705 /nfs/dbraw/zinc/89/67/05/352896705.db2.gz DHJWMAZHADLDCH-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1c(F)ccc(CC(=O)[O-])c1O 575717882 352896718 /nfs/dbraw/zinc/89/67/18/352896718.db2.gz DEMBPNGIURWLRV-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM COc1cc(N)cc(OC)c1C(=O)[O-] 575717756 352896833 /nfs/dbraw/zinc/89/68/33/352896833.db2.gz TWOCKINXNKCGKA-UHFFFAOYSA-N -1 0 197.190 0.984 10 0 ACAERM Nc1cc(O)c(CC(=O)[O-])c(F)c1 575717946 352896920 /nfs/dbraw/zinc/89/69/20/352896920.db2.gz DXFJTLGASAMHIM-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1cc(F)c(CC(=O)[O-])cc1O 575717907 352896927 /nfs/dbraw/zinc/89/69/27/352896927.db2.gz DMUFFAMKYJHQLB-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1cc(F)cc(CC(=O)[O-])c1O 575718236 352897230 /nfs/dbraw/zinc/89/72/30/352897230.db2.gz GUSVHFPOCAIYQO-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1cc(O)cc(F)c1CC(=O)[O-] 575718282 352897316 /nfs/dbraw/zinc/89/73/16/352897316.db2.gz HZAFZKJTMKVIEE-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1ccc(C(=O)[O-])c(F)c1O 575718309 352897513 /nfs/dbraw/zinc/89/75/13/352897513.db2.gz IJDUXURHEPIEPI-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM Nc1cc(O)c(F)cc1C(=O)[O-] 575718316 352897528 /nfs/dbraw/zinc/89/75/28/352897528.db2.gz IQTGQIRFCZRWCI-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM Nc1cc(F)cc(O)c1CC(=O)[O-] 575718013 352897587 /nfs/dbraw/zinc/89/75/87/352897587.db2.gz FGQWUEZTFCOKHC-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1cc(CC(=O)[O-])c(F)cc1O 575718237 352897606 /nfs/dbraw/zinc/89/76/06/352897606.db2.gz GUZHEWLWWFFXTB-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1c(F)ccc(O)c1CC(=O)[O-] 575718290 352897609 /nfs/dbraw/zinc/89/76/09/352897609.db2.gz IBDSLAZZKSVOPN-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1cc(CC(=O)[O-])cc(F)c1O 575718355 352897611 /nfs/dbraw/zinc/89/76/11/352897611.db2.gz JYCVSGHIAAMJRG-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1c(F)cc(O)cc1C(=O)[O-] 575717998 352897629 /nfs/dbraw/zinc/89/76/29/352897629.db2.gz FDOIPRGRZKGAMH-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM Cc1c(O)ccc(N)c1CC(=O)[O-] 575718532 352897896 /nfs/dbraw/zinc/89/78/96/352897896.db2.gz CZGNTSJYKBNEPM-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1c(N)cc(CC(=O)[O-])cc1O 575718573 352897914 /nfs/dbraw/zinc/89/79/14/352897914.db2.gz FMDZMWSUNKZXQZ-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1cc(O)cc(CC(=O)[O-])c1N 575718591 352897934 /nfs/dbraw/zinc/89/79/34/352897934.db2.gz FRQXHBAPWZTTHT-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1cc(N)c(O)c(CC(=O)[O-])c1 575718412 352897984 /nfs/dbraw/zinc/89/79/84/352897984.db2.gz AEEZQWQLGVLOBO-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1cc(CC(=O)[O-])c(N)cc1O 575718570 352897948 /nfs/dbraw/zinc/89/79/48/352897948.db2.gz FJRKYCONCYHOPQ-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1cc(N)c(CC(=O)[O-])c(O)c1 575718548 352897963 /nfs/dbraw/zinc/89/79/63/352897963.db2.gz DPTRKQYKMPBPGC-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1c(CC(=O)[O-])ccc(O)c1N 575718526 352897968 /nfs/dbraw/zinc/89/79/68/352897968.db2.gz CSHYTEMGJHNZMF-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1cc(CC(=O)[O-])cc(O)c1N 575718528 352897982 /nfs/dbraw/zinc/89/79/82/352897982.db2.gz CVMAETPSFUDVSY-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1cc(N)cc(CC(=O)[O-])c1O 575718509 352897987 /nfs/dbraw/zinc/89/79/87/352897987.db2.gz BKHMBQMFWFQFSP-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1c(N)cc(O)cc1CC(=O)[O-] 575718449 352897998 /nfs/dbraw/zinc/89/79/98/352897998.db2.gz APKAIABCGUVKOJ-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1ccc(O)c(CC(=O)[O-])c1N 575718525 352898027 /nfs/dbraw/zinc/89/80/27/352898027.db2.gz CSGDTMUPXOECOU-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1ccc(O)c(N)c1CC(=O)[O-] 575718502 352898037 /nfs/dbraw/zinc/89/80/37/352898037.db2.gz BCZKUFOGQKZFRT-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1ccc(N)c(CC(=O)[O-])c1O 575718535 352898089 /nfs/dbraw/zinc/89/80/89/352898089.db2.gz DGVMITUNIUQIOJ-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1c(N)ccc(O)c1C(=O)[O-] 575718522 352898139 /nfs/dbraw/zinc/89/81/39/352898139.db2.gz CKFUOKKXHVJHGH-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM COc1c(CC(=O)[O-])ccc(N)c1O 575718455 352898148 /nfs/dbraw/zinc/89/81/48/352898148.db2.gz AQGGYPOISXFRCI-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Nc1ccc(CC(=O)[O-])c(O)c1F 575718595 352898185 /nfs/dbraw/zinc/89/81/85/352898185.db2.gz MDICTYZEBMNVFL-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1cc(CC(=O)[O-])c(O)cc1F 575718597 352898233 /nfs/dbraw/zinc/89/82/33/352898233.db2.gz MFWJSHXTMDMLAY-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Cc1cc(CC(=O)[O-])c(N)cc1O 575718590 352898238 /nfs/dbraw/zinc/89/82/38/352898238.db2.gz FRNOYJOZNJWLKD-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1cc(N)c(CC(=O)[O-])cc1O 575718559 352898269 /nfs/dbraw/zinc/89/82/69/352898269.db2.gz FFYMKDVSSYXPIT-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Nc1cc(F)c(O)c(CC(=O)[O-])c1 575718538 352898276 /nfs/dbraw/zinc/89/82/76/352898276.db2.gz KZGIBYGDOIVYCJ-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1cc(CC(=O)[O-])cc(O)c1F 575718371 352898281 /nfs/dbraw/zinc/89/82/81/352898281.db2.gz KGDYCDBDISQNEJ-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM COc1cc(O)cc(N)c1CC(=O)[O-] 575718605 352898581 /nfs/dbraw/zinc/89/85/81/352898581.db2.gz GGJXRULFPPJNKZ-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Nc1cc(O)cc(F)c1C(=O)[O-] 575718805 352898584 /nfs/dbraw/zinc/89/85/84/352898584.db2.gz PXPWCZVOMUKIGT-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM Nc1ccc(O)c(CC(=O)[O-])c1F 575718848 352898614 /nfs/dbraw/zinc/89/86/14/352898614.db2.gz RDVLUDJZTJMNOR-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Cc1ccc(CC(=O)[O-])c(N)c1O 575718850 352898617 /nfs/dbraw/zinc/89/86/17/352898617.db2.gz HUKVYZAOUUNJIJ-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1ccc(N)c(O)c1CC(=O)[O-] 575718867 352898630 /nfs/dbraw/zinc/89/86/30/352898630.db2.gz IUQSSJBHIPZSOT-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1c(N)cc(O)cc1CC(=O)[O-] 575718852 352898649 /nfs/dbraw/zinc/89/86/49/352898649.db2.gz HWOSHRPDELQOPH-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1cc(O)c(N)cc1CC(=O)[O-] 575718858 352898654 /nfs/dbraw/zinc/89/86/54/352898654.db2.gz IKJXHANJYDDGAR-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1c(CC(=O)[O-])ccc(N)c1O 575718857 352898678 /nfs/dbraw/zinc/89/86/78/352898678.db2.gz IFOWXFIRKHEBHZ-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Nc1ccc(F)c(CC(=O)[O-])c1O 575718847 352898711 /nfs/dbraw/zinc/89/87/11/352898711.db2.gz RDFRMRPQCUFUCC-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1c(C(=O)[O-])ccc(O)c1F 575718710 352898719 /nfs/dbraw/zinc/89/87/19/352898719.db2.gz ODWXFMRFDYHDPM-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM COc1cc(O)cc(N)c1C(=O)[O-] 575718624 352898734 /nfs/dbraw/zinc/89/87/34/352898734.db2.gz GWMUIUBERGDIQX-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM Nc1c(CC(=O)[O-])ccc(F)c1O 575718679 352898799 /nfs/dbraw/zinc/89/87/99/352898799.db2.gz NRNSQYIISUDLJV-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM COc1cc(N)cc(O)c1CC(=O)[O-] 575718869 352898802 /nfs/dbraw/zinc/89/88/02/352898802.db2.gz IVDNTZSIZHCPKC-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1c(CC(=O)[O-])ccc(O)c1N 575718861 352898839 /nfs/dbraw/zinc/89/88/39/352898839.db2.gz IMDLPVHZWHZSIH-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Nc1c(O)cc(CC(=O)[O-])cc1F 575718813 352898885 /nfs/dbraw/zinc/89/88/85/352898885.db2.gz QMMPIYDRNWCLFC-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1ccc(F)c(O)c1CC(=O)[O-] 575718843 352898894 /nfs/dbraw/zinc/89/88/94/352898894.db2.gz QZAHPWFAIYBGOW-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1c(F)cc(O)cc1CC(=O)[O-] 575718811 352898903 /nfs/dbraw/zinc/89/89/03/352898903.db2.gz QMISGSYZDVLJLY-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1c(O)cc(F)cc1CC(=O)[O-] 575718724 352898907 /nfs/dbraw/zinc/89/89/07/352898907.db2.gz OMJLWSRPOAXFCA-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1ccc(O)c(F)c1CC(=O)[O-] 575719028 352899295 /nfs/dbraw/zinc/89/92/95/352899295.db2.gz UPEJFACGDBLABA-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Nc1c(O)ccc(F)c1CC(=O)[O-] 575719082 352899315 /nfs/dbraw/zinc/89/93/15/352899315.db2.gz VRKBNFZFRCQCRZ-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Cc1cc(O)c(N)c(CC(=O)[O-])c1 575718896 352899325 /nfs/dbraw/zinc/89/93/25/352899325.db2.gz JUTFZTOZEDSCDI-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1c(C(=O)[O-])ccc(N)c1O 575718900 352899397 /nfs/dbraw/zinc/89/93/97/352899397.db2.gz KAOCYURHBHFEJF-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM Cc1c(O)cc(N)cc1CC(=O)[O-] 575718944 352899400 /nfs/dbraw/zinc/89/94/00/352899400.db2.gz MIZWXESQZPOUNK-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Nc1cc(O)cc(CC(=O)[O-])c1F 575719120 352899421 /nfs/dbraw/zinc/89/94/21/352899421.db2.gz WVFIUWXETZFEQL-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM Cc1ccc(CC(=O)[O-])c(O)c1N 575718912 352899462 /nfs/dbraw/zinc/89/94/62/352899462.db2.gz KQNYGTONWDBMRK-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Nc1cc(F)c(O)cc1CC(=O)[O-] 575718987 352899486 /nfs/dbraw/zinc/89/94/86/352899486.db2.gz SPWIAAPTBAFRFV-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM COc1cc(O)c(N)cc1C(=O)[O-] 575718897 352899509 /nfs/dbraw/zinc/89/95/09/352899509.db2.gz JWAZDJPEVOWYDE-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM COc1cc(O)c(CC(=O)[O-])cc1N 575719167 352899519 /nfs/dbraw/zinc/89/95/19/352899519.db2.gz NSDAJOUBWRUWSL-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1c(N)cc(O)cc1C(=O)[O-] 575718906 352899537 /nfs/dbraw/zinc/89/95/37/352899537.db2.gz KDSCQTSKBHBCFM-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM COc1ccc(CC(=O)[O-])c(N)c1O 575719154 352899558 /nfs/dbraw/zinc/89/95/58/352899558.db2.gz NHZCURSMDJBFFB-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1cc(N)c(C(=O)[O-])c(O)c1 575718893 352899565 /nfs/dbraw/zinc/89/95/65/352899565.db2.gz JRXAERUYEXBIOB-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM Nc1cc(O)c(CC(=O)[O-])cc1F 575719094 352899578 /nfs/dbraw/zinc/89/95/78/352899578.db2.gz VZYQTMVPYUUNPB-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM COc1c(N)ccc(O)c1CC(=O)[O-] 575719457 352899886 /nfs/dbraw/zinc/89/98/86/352899886.db2.gz SGGZVGPUOSXDHV-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1ccc(O)c(N)c1C(=O)[O-] 575719198 352899893 /nfs/dbraw/zinc/89/98/93/352899893.db2.gz PFUCKLUGGPTZGJ-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM COc1c(O)cc(N)cc1C(=O)[O-] 575719458 352899931 /nfs/dbraw/zinc/89/99/31/352899931.db2.gz SITHPIWCKAZBQR-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM Cc1cc(O)cc(CC(=O)[O-])c1N 575719180 352899946 /nfs/dbraw/zinc/89/99/46/352899946.db2.gz OHOQRMLUPNEKNK-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1cc(N)c(CC(=O)[O-])cc1O 575719284 352899949 /nfs/dbraw/zinc/89/99/49/352899949.db2.gz RNLGTFMKRZQVRF-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Nc1c(O)ccc(CC(=O)[O-])c1F 575719292 352899969 /nfs/dbraw/zinc/89/99/69/352899969.db2.gz ZZKPORCFAZXLAO-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM COc1cc(N)c(O)cc1CC(=O)[O-] 575719171 352900027 /nfs/dbraw/zinc/90/00/27/352900027.db2.gz NYVWBCBWYDAPEZ-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1ccc(CC(=O)[O-])c(O)c1N 575719170 352900034 /nfs/dbraw/zinc/90/00/34/352900034.db2.gz NYLUKWZGARGRQV-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1c(N)ccc(CC(=O)[O-])c1O 575719183 352900047 /nfs/dbraw/zinc/90/00/47/352900047.db2.gz OMFHQLDOLOCWFR-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Nc1c(O)cc(F)cc1C(=O)[O-] 575719233 352900055 /nfs/dbraw/zinc/90/00/55/352900055.db2.gz YCGDTOGRPJWAFF-UHFFFAOYSA-N -1 0 171.127 0.812 10 0 ACAERM COc1cc(N)c(CC(=O)[O-])c(O)c1 575719262 352900058 /nfs/dbraw/zinc/90/00/58/352900058.db2.gz RCBHUOSVUQWKEB-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1ccc(N)c(O)c1C(=O)[O-] 575719471 352900088 /nfs/dbraw/zinc/90/00/88/352900088.db2.gz SQIXRPSPWCKNFH-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM Nc1c(CC(=O)[O-])ccc(O)c1F 575719258 352900094 /nfs/dbraw/zinc/90/00/94/352900094.db2.gz YSRVCZMQCSNOIS-UHFFFAOYSA-N -1 0 185.154 0.741 10 0 ACAERM COc1cc(CC(=O)[O-])c(O)cc1N 575719245 352900108 /nfs/dbraw/zinc/90/01/08/352900108.db2.gz QPHRVHDJCJNIFX-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1ccc(O)c(N)c1CC(=O)[O-] 575719474 352900127 /nfs/dbraw/zinc/90/01/27/352900127.db2.gz SXRDYOAXCLVUOT-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1cc(O)cc(C(=O)[O-])c1N 575719200 352900169 /nfs/dbraw/zinc/90/01/69/352900169.db2.gz PJZNQTXYRQCPNA-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM Cc1cc(N)cc(CC(=O)[O-])c1O 575719664 352900396 /nfs/dbraw/zinc/90/03/96/352900396.db2.gz YRJSEWIOHNIFJT-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1cc(CC(=O)[O-])c(O)cc1N 575719583 352900743 /nfs/dbraw/zinc/90/07/43/352900743.db2.gz XQMZDBOIQSVDJB-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1cc(N)c(O)cc1C(=O)[O-] 575719683 352900523 /nfs/dbraw/zinc/90/05/23/352900523.db2.gz ZKQXKYQKUFUGBR-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM COc1c(O)ccc(N)c1C(=O)[O-] 575719519 352900537 /nfs/dbraw/zinc/90/05/37/352900537.db2.gz VDUNIEUJDQJVCG-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM Cc1ccc(N)c(CC(=O)[O-])c1O 575719660 352900602 /nfs/dbraw/zinc/90/06/02/352900602.db2.gz YQLHADYQNLWEBY-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1c(O)ccc(N)c1CC(=O)[O-] 575719524 352900617 /nfs/dbraw/zinc/90/06/17/352900617.db2.gz VJIVUXBWDMPHQI-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1c(N)ccc(CC(=O)[O-])c1O 575719656 352900627 /nfs/dbraw/zinc/90/06/27/352900627.db2.gz YPDZHVZUCGFLNY-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1ccc(N)c(O)c1CC(=O)[O-] 575719674 352900644 /nfs/dbraw/zinc/90/06/44/352900644.db2.gz ZEZJLUPISUJTTL-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1ccc(O)c(CC(=O)[O-])c1N 575719681 352900660 /nfs/dbraw/zinc/90/06/60/352900660.db2.gz ZJLSANZTRAMJFI-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1c(O)ccc(CC(=O)[O-])c1N 575719565 352900675 /nfs/dbraw/zinc/90/06/75/352900675.db2.gz WTSDQUZBRILKFH-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1c(O)ccc(CC(=O)[O-])c1N 575719672 352900679 /nfs/dbraw/zinc/90/06/79/352900679.db2.gz ZDNYLVYKEOMJLM-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1cc(N)cc(O)c1CC(=O)[O-] 575719520 352900723 /nfs/dbraw/zinc/90/07/23/352900723.db2.gz VGMPKKBQBRVCLQ-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1cc(N)cc(O)c1C(=O)[O-] 575719644 352900730 /nfs/dbraw/zinc/90/07/30/352900730.db2.gz YDSZPZOCQCAHJV-UHFFFAOYSA-N -1 0 183.163 0.681 10 0 ACAERM Cc1cc(N)c(O)cc1CC(=O)[O-] 575719593 352900739 /nfs/dbraw/zinc/90/07/39/352900739.db2.gz XYOTVXFNBXUFPI-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1cc(O)c(N)c(CC(=O)[O-])c1 575719685 352900752 /nfs/dbraw/zinc/90/07/52/352900752.db2.gz ZMALINLPQHTKGH-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1cc(O)c(N)cc1CC(=O)[O-] 575719554 352900785 /nfs/dbraw/zinc/90/07/85/352900785.db2.gz WLIZGAQNDXBZEU-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Cc1cc(O)cc(N)c1CC(=O)[O-] 575719680 352900790 /nfs/dbraw/zinc/90/07/90/352900790.db2.gz ZJGVQAGZXGXKGY-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1cc(CC(=O)[O-])cc(N)c1O 575719566 352900793 /nfs/dbraw/zinc/90/07/93/352900793.db2.gz WVZSGUYTBFXAKN-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1cc(O)cc(N)c1C(=O)[O-] 575719645 352900797 /nfs/dbraw/zinc/90/07/97/352900797.db2.gz YFYLFVJVODWUBB-UHFFFAOYSA-N -1 0 167.164 0.981 10 0 ACAERM Cc1c(N)ccc(O)c1CC(=O)[O-] 575719688 352900801 /nfs/dbraw/zinc/90/08/01/352900801.db2.gz ZNQNDQMVJYVMQH-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM Cc1cc(O)c(CC(=O)[O-])cc1N 575719594 352900809 /nfs/dbraw/zinc/90/08/09/352900809.db2.gz XZUJKAUATDNRHF-UHFFFAOYSA-N -1 0 181.191 0.910 10 0 ACAERM COc1c(N)cc(CC(=O)[O-])cc1O 575719540 352900841 /nfs/dbraw/zinc/90/08/41/352900841.db2.gz VZEXGBFAENCKCK-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM COc1c(O)cc(N)cc1CC(=O)[O-] 575719568 352900854 /nfs/dbraw/zinc/90/08/54/352900854.db2.gz WYMNASNPMJEBBO-UHFFFAOYSA-N -1 0 197.190 0.610 10 0 ACAERM Nc1cc(CC(=O)[O-])c(N)cc1O 575722167 352901791 /nfs/dbraw/zinc/90/17/91/352901791.db2.gz CTINDAOWBRFYDG-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Nc1cc(O)c(N)c(CC(=O)[O-])c1 575722165 352901815 /nfs/dbraw/zinc/90/18/15/352901815.db2.gz CSWJAZCYOKORJL-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Cc1c(N)cc(CC(=O)[O-])cc1N 575722141 352901836 /nfs/dbraw/zinc/90/18/36/352901836.db2.gz BNWKEBKNYDDXBW-UHFFFAOYSA-N -1 0 180.207 0.787 10 0 ACAERM Nc1ccc(C(=O)[O-])c(N)c1F 575721982 352901852 /nfs/dbraw/zinc/90/18/52/352901852.db2.gz AMBRMLBBWROGNZ-UHFFFAOYSA-N -1 0 170.143 0.688 10 0 ACAERM Cc1c(N)cc(N)cc1CC(=O)[O-] 575722144 352901865 /nfs/dbraw/zinc/90/18/65/352901865.db2.gz BPTFPTZKNMIENM-UHFFFAOYSA-N -1 0 180.207 0.787 10 0 ACAERM COc1c(N)cc(N)cc1CC(=O)[O-] 575722155 352901954 /nfs/dbraw/zinc/90/19/54/352901954.db2.gz CCKHGTIFRCKNHE-UHFFFAOYSA-N -1 0 196.206 0.487 10 0 ACAERM Nc1ccc(N)c(C(=O)[O-])c1O 575722220 352901961 /nfs/dbraw/zinc/90/19/61/352901961.db2.gz FEJQCARHMLZPJE-UHFFFAOYSA-N -1 0 168.152 0.255 10 0 ACAERM Cc1cc(CC(=O)[O-])c(N)cc1N 575722025 352902000 /nfs/dbraw/zinc/90/20/00/352902000.db2.gz ARQDBDGXHQRWGZ-UHFFFAOYSA-N -1 0 180.207 0.787 10 0 ACAERM Cc1cc(N)cc(N)c1CC(=O)[O-] 575722178 352902036 /nfs/dbraw/zinc/90/20/36/352902036.db2.gz DJWLQSKWNNGVNS-UHFFFAOYSA-N -1 0 180.207 0.787 10 0 ACAERM Nc1cc(F)c(N)c(C(=O)[O-])c1 575722643 352902469 /nfs/dbraw/zinc/90/24/69/352902469.db2.gz HXHVIGFKQZMOKD-UHFFFAOYSA-N -1 0 170.143 0.688 10 0 ACAERM Nc1ccc(CC(=O)[O-])c(N)c1F 575722660 352902543 /nfs/dbraw/zinc/90/25/43/352902543.db2.gz IXVHDMZOEITUOQ-UHFFFAOYSA-N -1 0 184.170 0.617 10 0 ACAERM Cc1cc(N)c(CC(=O)[O-])cc1N 575723084 352902551 /nfs/dbraw/zinc/90/25/51/352902551.db2.gz OLDZWBCTJDUGMG-UHFFFAOYSA-N -1 0 180.207 0.787 10 0 ACAERM Nc1cc(N)c(CC(=O)[O-])cc1O 575722577 352902561 /nfs/dbraw/zinc/90/25/61/352902561.db2.gz GSFOLBWTPRWIAD-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Nc1cc(CC(=O)[O-])cc(N)c1O 575722683 352902564 /nfs/dbraw/zinc/90/25/64/352902564.db2.gz KCMZNEYLJQZDPK-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Cc1cc(N)cc(CC(=O)[O-])c1N 575723051 352902604 /nfs/dbraw/zinc/90/26/04/352902604.db2.gz NRYMEXAWJHFFPS-UHFFFAOYSA-N -1 0 180.207 0.787 10 0 ACAERM COc1cc(N)c(CC(=O)[O-])cc1N 575722582 352902589 /nfs/dbraw/zinc/90/25/89/352902589.db2.gz GTRRXIQVQYUVBA-UHFFFAOYSA-N -1 0 196.206 0.487 10 0 ACAERM COc1cc(N)cc(CC(=O)[O-])c1N 575723349 352903179 /nfs/dbraw/zinc/90/31/79/352903179.db2.gz RIQDGJGLFDTMLC-UHFFFAOYSA-N -1 0 196.206 0.487 10 0 ACAERM Nc1cc(F)c(N)c(CC(=O)[O-])c1 575723559 352902878 /nfs/dbraw/zinc/90/28/78/352902878.db2.gz XTISQGCAZYDGTI-UHFFFAOYSA-N -1 0 184.170 0.617 10 0 ACAERM Nc1ccc(N)c(CC(=O)[O-])c1F 575723441 352902895 /nfs/dbraw/zinc/90/28/95/352902895.db2.gz VCLFKWXXKNTEKP-UHFFFAOYSA-N -1 0 184.170 0.617 10 0 ACAERM COc1cc(N)cc(N)c1CC(=O)[O-] 575723544 352902900 /nfs/dbraw/zinc/90/29/00/352902900.db2.gz XIXNDZACPHEXOJ-UHFFFAOYSA-N -1 0 196.206 0.487 10 0 ACAERM COc1c(N)ccc(N)c1CC(=O)[O-] 575723451 352902907 /nfs/dbraw/zinc/90/29/07/352902907.db2.gz VOKOPNVVDFMXFJ-UHFFFAOYSA-N -1 0 196.206 0.487 10 0 ACAERM COc1cc(N)c(C(=O)[O-])cc1N 575723449 352902943 /nfs/dbraw/zinc/90/29/43/352902943.db2.gz VNCYRMDZLLIZGN-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM COc1cc(CC(=O)[O-])c(N)cc1N 575723145 352902981 /nfs/dbraw/zinc/90/29/81/352902981.db2.gz QIGRBEFQROWIJU-UHFFFAOYSA-N -1 0 196.206 0.487 10 0 ACAERM Cc1c(N)ccc(N)c1CC(=O)[O-] 575723429 352903010 /nfs/dbraw/zinc/90/30/10/352903010.db2.gz UPAVQFGWVYDMKL-UHFFFAOYSA-N -1 0 180.207 0.787 10 0 ACAERM Nc1cc(N)c(C(=O)[O-])c(O)c1 575723141 352903112 /nfs/dbraw/zinc/90/31/12/352903112.db2.gz PZKNRNILJVVFHB-UHFFFAOYSA-N -1 0 168.152 0.255 10 0 ACAERM COc1c(N)ccc(CC(=O)[O-])c1N 575723341 352903129 /nfs/dbraw/zinc/90/31/29/352903129.db2.gz RCLQPDHBSFXSFJ-UHFFFAOYSA-N -1 0 196.206 0.487 10 0 ACAERM Nc1cc(N)c(C(=O)[O-])c(F)c1 575723342 352903154 /nfs/dbraw/zinc/90/31/54/352903154.db2.gz REFIFVJGMSYXMS-UHFFFAOYSA-N -1 0 170.143 0.688 10 0 ACAERM COc1cc(N)cc(N)c1C(=O)[O-] 575723420 352903167 /nfs/dbraw/zinc/90/31/67/352903167.db2.gz UEGOYCRORJMDQM-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM Nc1ccc(N)c(CC(=O)[O-])c1O 575723135 352903207 /nfs/dbraw/zinc/90/32/07/352903207.db2.gz PQWUUKWNZIMRPU-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Nc1cc(N)c(O)c(CC(=O)[O-])c1 575723312 352903214 /nfs/dbraw/zinc/90/32/14/352903214.db2.gz QPXBGLJNXDZKSE-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM Cc1c(N)ccc(N)c1C(=O)[O-] 575723418 352903245 /nfs/dbraw/zinc/90/32/45/352903245.db2.gz UDKUPRPLUAUGLW-UHFFFAOYSA-N -1 0 166.180 0.858 10 0 ACAERM Nc1cc(N)c(CC(=O)[O-])c(O)c1 575723536 352903256 /nfs/dbraw/zinc/90/32/56/352903256.db2.gz XEEUYDRXXOFBLH-UHFFFAOYSA-N -1 0 182.179 0.184 10 0 ACAERM COc1c(N)ccc(C(=O)[O-])c1N 575723469 352903260 /nfs/dbraw/zinc/90/32/60/352903260.db2.gz WUEVLAYXTSMLBO-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM COc1c(N)cc(CC(=O)[O-])cc1N 575723445 352903339 /nfs/dbraw/zinc/90/33/39/352903339.db2.gz VJMDXESQBXAFKY-UHFFFAOYSA-N -1 0 196.206 0.487 10 0 ACAERM COc1c(N)ccc(N)c1C(=O)[O-] 575723622 352903348 /nfs/dbraw/zinc/90/33/48/352903348.db2.gz YWXNREJSDYATNV-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM O=C1CCC(=O)C1=C([O-])C1CC1 584623145 352907634 /nfs/dbraw/zinc/90/76/34/352907634.db2.gz DDYDKNYOPRYFTO-UHFFFAOYSA-N -1 0 166.176 0.514 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1cnoc1 616638617 352931786 /nfs/dbraw/zinc/93/17/86/352931786.db2.gz AIACUIRQKSILPI-SSDOTTSWSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1cnco1 616638970 352931849 /nfs/dbraw/zinc/93/18/49/352931849.db2.gz JFCXAUGOGCOSPR-LURJTMIESA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1c[nH]cn1 616638665 352931869 /nfs/dbraw/zinc/93/18/69/352931869.db2.gz CLFYBSDARCRVHV-SSDOTTSWSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1ncco1 616638657 352931998 /nfs/dbraw/zinc/93/19/98/352931998.db2.gz BXVRFFAGCOPTQY-ZCFIWIBFSA-N -1 0 198.178 0.726 10 0 ACAERM O=C([O-])N1CCOC[C@@H]1c1cn[nH]c1 616638684 352932241 /nfs/dbraw/zinc/93/22/41/352932241.db2.gz DJQOERFQLJFHOY-SSDOTTSWSA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])N1CCOC[C@H]1C(F)F 616639006 352932683 /nfs/dbraw/zinc/93/26/83/352932683.db2.gz KQWOSSOMEBUVAG-BYPYZUCNSA-N -1 0 181.138 0.630 10 0 ACAERM O=C([O-])N1CCOC[C@H]1c1ncc[nH]1 616639055 352932694 /nfs/dbraw/zinc/93/26/94/352932694.db2.gz MEGSDZYDWWHHAE-LURJTMIESA-N -1 0 197.194 0.461 10 0 ACAERM O=C([O-])CCC(=O)N[C@H]1CC12CC2 643865555 353008018 /nfs/dbraw/zinc/00/80/18/353008018.db2.gz ASPJPYJRYCIJAO-LURJTMIESA-N -1 0 183.207 0.520 10 0 ACAERM O=C([O-])CCC(=O)N[C@@H]1CC12CC2 643865556 353008265 /nfs/dbraw/zinc/00/82/65/353008265.db2.gz ASPJPYJRYCIJAO-ZCFIWIBFSA-N -1 0 183.207 0.520 10 0 ACAERM O=[S@@]1C=S([O-])c2ccccc21 18098072 371623720 /nfs/dbraw/zinc/62/37/20/371623720.db2.gz REUUXAHTSJZXFA-PHIMTYICSA-N -1 0 186.257 0.873 10 0 ACAERM O=S(=O)([O-])N1CCCCC1 32228889 371631086 /nfs/dbraw/zinc/63/10/86/371631086.db2.gz VPBCWHDJJAEBGL-UHFFFAOYSA-N -1 0 165.214 0.275 10 0 ACAERM CC(C)C(=O)[C@H](C)C(=O)[O-] 91352019 371655627 /nfs/dbraw/zinc/65/56/27/371655627.db2.gz QGTXEPHEZSFCGU-YFKPBYRVSA-N -1 0 144.170 0.932 10 0 ACAERM O=S(=O)([O-])C(F)F 97976246 371657396 /nfs/dbraw/zinc/65/73/96/371657396.db2.gz CGDXUTMWWHKMOE-UHFFFAOYSA-N -1 0 132.087 0.097 10 0 ACAERM Cn1cnnc1[C@@H]1CCC[C@H]1C(=O)[O-] 160652625 371670113 /nfs/dbraw/zinc/67/01/13/371670113.db2.gz YBALDRJAALHWIK-RNFRBKRXSA-N -1 0 195.222 0.783 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1c1nc[nH]n1 160652248 371670071 /nfs/dbraw/zinc/67/00/71/371670071.db2.gz CMNUXWPFGKPAKD-NTSWFWBYSA-N -1 0 181.195 0.773 10 0 ACAERM Cn1cnnc1[C@H]1CCC[C@@H]1C(=O)[O-] 160652493 371670097 /nfs/dbraw/zinc/67/00/97/371670097.db2.gz YBALDRJAALHWIK-BQBZGAKWSA-N -1 0 195.222 0.783 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1c1nc[nH]n1 160652101 371670105 /nfs/dbraw/zinc/67/01/05/371670105.db2.gz CMNUXWPFGKPAKD-PHDIDXHHSA-N -1 0 181.195 0.773 10 0 ACAERM Cn1cnnc1[C@@H]1CCC[C@@H]1C(=O)[O-] 160652379 371670116 /nfs/dbraw/zinc/67/01/16/371670116.db2.gz YBALDRJAALHWIK-RQJHMYQMSA-N -1 0 195.222 0.783 10 0 ACAERM C[C@H](NC(=O)N(C)C)[C@H](C)C(=O)[O-] 164864457 371674618 /nfs/dbraw/zinc/67/46/18/371674618.db2.gz SYWCBJRYGYERTO-WDSKDSINSA-N -1 0 188.227 0.367 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)NC(=O)N(C)C 164864224 371674385 /nfs/dbraw/zinc/67/43/85/371674385.db2.gz SYWCBJRYGYERTO-NTSWFWBYSA-N -1 0 188.227 0.367 10 0 ACAERM C[C@@H](NC(=O)N(C)C)[C@@H](C)C(=O)[O-] 164864343 371675331 /nfs/dbraw/zinc/67/53/31/371675331.db2.gz SYWCBJRYGYERTO-PHDIDXHHSA-N -1 0 188.227 0.367 10 0 ACAERM C[C@H](NC(=O)N(C)C)[C@@H](C)C(=O)[O-] 164864568 371675448 /nfs/dbraw/zinc/67/54/48/371675448.db2.gz SYWCBJRYGYERTO-RITPCOANSA-N -1 0 188.227 0.367 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N[C@@H]1CC1(C)C 165494617 371678357 /nfs/dbraw/zinc/67/83/57/371678357.db2.gz VXJMZGIQCUYMIR-NTSWFWBYSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)N[C@@H]1CC1(C)C 165494730 371678410 /nfs/dbraw/zinc/67/84/10/371678410.db2.gz VXJMZGIQCUYMIR-PHDIDXHHSA-N -1 0 185.223 0.622 10 0 ACAERM O=C([O-])c1ccc(C#CCO)s1 198611229 371698039 /nfs/dbraw/zinc/69/80/39/371698039.db2.gz KULOEMBSGVUGCO-UHFFFAOYSA-N -1 0 182.200 0.790 10 0 ACAERM Cn1nc(C(=O)[O-])c2cccc(O)c21 199286253 371699295 /nfs/dbraw/zinc/69/92/95/371699295.db2.gz IJFHHCNBYDCMBJ-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM Cc1ccc(OCC(=O)[O-])c[n+]1[O-] 205030286 371705827 /nfs/dbraw/zinc/70/58/27/371705827.db2.gz OMBFGGDLGPWLBE-UHFFFAOYSA-N -1 0 183.163 0.092 10 0 ACAERM Cc1cc2c(cn1)C(=O)NC2=O 211655724 371708266 /nfs/dbraw/zinc/70/82/66/371708266.db2.gz AHUIEAJQPWXIRN-UHFFFAOYSA-N -1 0 162.148 0.274 10 0 ACAERM CC1(C)C[C@H](O)C[C@@H]1C(=O)[O-] 238248695 371727180 /nfs/dbraw/zinc/72/71/80/371727180.db2.gz GEJPMHXOKDTYKP-PHDIDXHHSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H](CO)C(C)(C)C(=O)[O-] 307140699 371774091 /nfs/dbraw/zinc/77/40/91/371774091.db2.gz JAWNVNQLJUMQCR-RXMQYKEDSA-N -1 0 146.186 0.726 10 0 ACAERM CC1(C)CCn2c(nc(O)cc2=O)N1 238222517 371725661 /nfs/dbraw/zinc/72/56/61/371725661.db2.gz YWTUDGZOZJUZKC-UHFFFAOYSA-N -1 0 195.222 0.356 10 0 ACAERM CC1(C)C[C@H](O)C[C@H]1C(=O)[O-] 238248802 371727146 /nfs/dbraw/zinc/72/71/46/371727146.db2.gz GEJPMHXOKDTYKP-RITPCOANSA-N -1 0 158.197 0.868 10 0 ACAERM COc1c(CC(=O)[O-])ccnc1F 238413822 371728354 /nfs/dbraw/zinc/72/83/54/371728354.db2.gz VPKVKBUJIZJNRQ-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM COc1ncc(F)cc1CC(=O)[O-] 238414663 371728475 /nfs/dbraw/zinc/72/84/75/371728475.db2.gz JOPIZDXBYDHFRT-UHFFFAOYSA-N -1 0 185.154 0.856 10 0 ACAERM C[C@@H](O)C[C@]1(C(=O)[O-])CCCO1 306316361 371751033 /nfs/dbraw/zinc/75/10/33/371751033.db2.gz RFZPLIKPBFSARU-SVRRBLITSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@H](O)C[C@]1(C(=O)[O-])CCCO1 306316362 371751056 /nfs/dbraw/zinc/75/10/56/371751056.db2.gz RFZPLIKPBFSARU-XPUUQOCRSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@H](O)C[C@@]1(C(=O)[O-])CCCO1 306316359 371751091 /nfs/dbraw/zinc/75/10/91/371751091.db2.gz RFZPLIKPBFSARU-HTRCEHHLSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@H](O)C[C@@]1(C(=O)[O-])CCCO1 306316360 371751095 /nfs/dbraw/zinc/75/10/95/371751095.db2.gz RFZPLIKPBFSARU-POYBYMJQSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@H](CO)C(C)(C)C(=O)[O-] 307140706 371774445 /nfs/dbraw/zinc/77/44/45/371774445.db2.gz JAWNVNQLJUMQCR-YFKPBYRVSA-N -1 0 146.186 0.726 10 0 ACAERM Nc1cncc(F)c1C(=O)[O-] 307189589 371775371 /nfs/dbraw/zinc/77/53/71/371775371.db2.gz UZCIYYRWPMXZBZ-UHFFFAOYSA-N -1 0 156.116 0.501 10 0 ACAERM FC(F)c1nnc(-c2nc[nH]n2)o1 307522452 371782004 /nfs/dbraw/zinc/78/20/04/371782004.db2.gz HSGSKTCKRRMFEE-UHFFFAOYSA-N -1 0 187.109 0.792 10 0 ACAERM C/C=C\CN1C[C@H](C(=O)[O-])NC1=O 397595558 371813602 /nfs/dbraw/zinc/81/36/02/371813602.db2.gz PKAGAVUILXAQMZ-VROIDLATSA-N -1 0 184.195 0.041 10 0 ACAERM C/C=C\CN1C[C@@H](C(=O)[O-])NC1=O 397595556 371813683 /nfs/dbraw/zinc/81/36/83/371813683.db2.gz PKAGAVUILXAQMZ-GFNSNHMOSA-N -1 0 184.195 0.041 10 0 ACAERM N#CN1CCCC[C@H]1CC(=O)[O-] 575496882 371826107 /nfs/dbraw/zinc/82/61/07/371826107.db2.gz BQSUNSXKKCFGNT-ZETCQYMHSA-N -1 0 168.196 0.797 10 0 ACAERM N#CN1CCCC[C@@H]1CC(=O)[O-] 575496881 371826294 /nfs/dbraw/zinc/82/62/94/371826294.db2.gz BQSUNSXKKCFGNT-SSDOTTSWSA-N -1 0 168.196 0.797 10 0 ACAERM O=C1[N-]C(=O)[C@@]2(CCCC23CC3)O1 575566692 371830367 /nfs/dbraw/zinc/83/03/67/371830367.db2.gz KGMLYJYHFJDJCF-SECBINFHSA-N -1 0 181.191 0.956 10 0 ACAERM O=C1[N-]C(=O)[C@]2(CCCC23CC3)O1 575566696 371830690 /nfs/dbraw/zinc/83/06/90/371830690.db2.gz KGMLYJYHFJDJCF-VIFPVBQESA-N -1 0 181.191 0.956 10 0 ACAERM CNN=c1nc(OC)nc(Cl)[n-]1 575596438 371833634 /nfs/dbraw/zinc/83/36/34/371833634.db2.gz LYDQNCGRYJCSOC-UHFFFAOYSA-N -1 0 189.606 0.080 10 0 ACAERM NC(=O)c1c(O)ccc([S-])c1F 575703370 371834842 /nfs/dbraw/zinc/83/48/42/371834842.db2.gz MANBFHRVDZEXIO-UHFFFAOYSA-N -1 0 187.195 0.919 10 0 ACAERM CC[C@@](C)(O)c1n[nH]nc1C=O 584635017 371841118 /nfs/dbraw/zinc/84/11/18/371841118.db2.gz GSHVVTPXTWRBBW-SSDOTTSWSA-N -1 0 169.184 0.235 10 0 ACAERM CC[C@](C)(O)c1n[nH]nc1C=O 584635018 371841346 /nfs/dbraw/zinc/84/13/46/371841346.db2.gz GSHVVTPXTWRBBW-ZETCQYMHSA-N -1 0 169.184 0.235 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@H]1CC12CC2 644875050 371925224 /nfs/dbraw/zinc/92/52/24/371925224.db2.gz DPODXBWGHZNVCH-QYNIQEEDSA-N -1 0 195.218 0.376 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@@H]1CC12CC2 644875049 371925667 /nfs/dbraw/zinc/92/56/67/371925667.db2.gz DPODXBWGHZNVCH-FSDSQADBSA-N -1 0 195.218 0.376 10 0 ACAERM CCc1c[n-]n2c(=O)cc(C)nc12 39074603 375297594 /nfs/dbraw/zinc/29/75/94/375297594.db2.gz OWBHOFBUEUTNMD-UHFFFAOYSA-N -1 0 177.207 0.893 10 0 ACAERM C[C@]1(C(=O)[O-])CCCN1C(=O)C1CC1 70617638 375335154 /nfs/dbraw/zinc/33/51/54/375335154.db2.gz QELGHKPVVKTQSD-SNVBAGLBSA-N -1 0 197.234 0.862 10 0 ACAERM O=c1cc(CCC2CC2)[n-]nc1O 206372635 375414472 /nfs/dbraw/zinc/41/44/72/375414472.db2.gz JGLGHUJJSNRHMS-UHFFFAOYSA-N -1 0 180.207 0.406 10 0 ACAERM CCOc1ncnc(C(=O)[O-])c1F 306582026 375454907 /nfs/dbraw/zinc/45/49/07/375454907.db2.gz CQVRKHXEHKFLNC-UHFFFAOYSA-N -1 0 186.142 0.713 10 0 ACAERM O=C([O-])Cc1nc(F)ccc1F 238613497 375430277 /nfs/dbraw/zinc/43/02/77/375430277.db2.gz OQTAHFDEMLMVBV-UHFFFAOYSA-N -1 0 173.118 0.987 10 0 ACAERM O=C([O-])Cc1[nH]c(=O)c(F)cc1F 238614637 375430293 /nfs/dbraw/zinc/43/02/93/375430293.db2.gz DELLKXCHPDYFFK-UHFFFAOYSA-N -1 0 189.117 0.693 10 0 ACAERM O=C([O-])[C@@H]1CSC(c2ncc[nH]2)=N1 307353963 375469425 /nfs/dbraw/zinc/46/94/25/375469425.db2.gz SBJLCZOICMFUNK-BYPYZUCNSA-N -1 0 197.219 0.356 10 0 ACAERM O=C([O-])[C@H]1CSC(c2ncc[nH]2)=N1 307353964 375469431 /nfs/dbraw/zinc/46/94/31/375469431.db2.gz SBJLCZOICMFUNK-SCSAIBSYSA-N -1 0 197.219 0.356 10 0 ACAERM C[S@@](=N)(=O)c1nccc(=O)[n-]1 521399483 375540437 /nfs/dbraw/zinc/54/04/37/375540437.db2.gz RDMVTVRCFYHABH-LLVKDONJSA-N -1 0 173.197 0.218 10 0 ACAERM Cc1cc(=O)[n-]c([S@@](C)(=N)=O)n1 521399320 375540516 /nfs/dbraw/zinc/54/05/16/375540516.db2.gz FVKJYHKXUULYOE-LBPRGKRZSA-N -1 0 187.224 0.526 10 0 ACAERM Cc1cc(=O)[n-]c([S@](C)(=N)=O)n1 521399319 375540567 /nfs/dbraw/zinc/54/05/67/375540567.db2.gz FVKJYHKXUULYOE-GFCCVEGCSA-N -1 0 187.224 0.526 10 0 ACAERM CC[S@@](=N)(=O)c1nccc(=O)[n-]1 521399564 375540630 /nfs/dbraw/zinc/54/06/30/375540630.db2.gz YWFUETRYRDSHMH-GFCCVEGCSA-N -1 0 187.224 0.608 10 0 ACAERM CC[S@](=N)(=O)c1nccc(=O)[n-]1 521399565 375540693 /nfs/dbraw/zinc/54/06/93/375540693.db2.gz YWFUETRYRDSHMH-LBPRGKRZSA-N -1 0 187.224 0.608 10 0 ACAERM O=C([O-])c1cnc(-c2cnsn2)o1 575449701 375547982 /nfs/dbraw/zinc/54/79/82/375547982.db2.gz MUAQIVMVUASJPM-UHFFFAOYSA-N -1 0 197.175 0.891 10 0 ACAERM O=CC(=O)c1ccc(O)cc1[O-] 584621334 375554184 /nfs/dbraw/zinc/55/41/84/375554184.db2.gz CPQMFBBBKULGLR-UHFFFAOYSA-N -1 0 166.132 0.479 10 0 ACAERM O=C([O-])CCCNC(=O)[C@H]1CC12CC2 647213612 375630165 /nfs/dbraw/zinc/63/01/65/375630165.db2.gz OQDDKWIRHBEJOJ-SSDOTTSWSA-N -1 0 197.234 0.768 10 0 ACAERM C[C@H](O)CCSc1n[nH]c(=O)[n-]1 647120236 375622502 /nfs/dbraw/zinc/62/25/02/375622502.db2.gz ZOJAILCDRQONGJ-BYPYZUCNSA-N -1 0 189.240 0.373 10 0 ACAERM C[C@@H](O)CCSc1n[nH]c(=O)[n-]1 647120237 375622671 /nfs/dbraw/zinc/62/26/71/375622671.db2.gz ZOJAILCDRQONGJ-SCSAIBSYSA-N -1 0 189.240 0.373 10 0 ACAERM O=C([O-])CCCNC(=O)[C@@H]1CC12CC2 647213613 375629996 /nfs/dbraw/zinc/62/99/96/375629996.db2.gz OQDDKWIRHBEJOJ-ZETCQYMHSA-N -1 0 197.234 0.768 10 0 ACAERM O=C([O-])CCNC(=O)[C@H]1CC12CC2 647210247 375630133 /nfs/dbraw/zinc/63/01/33/375630133.db2.gz WMCCARHDMVUQDO-ZCFIWIBFSA-N -1 0 183.207 0.377 10 0 ACAERM O=C([O-])CCNC(=O)[C@@H]1CC12CC2 647210246 375630208 /nfs/dbraw/zinc/63/02/08/375630208.db2.gz WMCCARHDMVUQDO-LURJTMIESA-N -1 0 183.207 0.377 10 0 ACAERM CN(CCC(=O)[O-])C(=O)[C@H]1CC12CC2 647221717 375631700 /nfs/dbraw/zinc/63/17/00/375631700.db2.gz ZNVHADZNRBPAJP-SSDOTTSWSA-N -1 0 197.234 0.720 10 0 ACAERM CN(CCC(=O)[O-])C(=O)[C@@H]1CC12CC2 647221718 375631730 /nfs/dbraw/zinc/63/17/30/375631730.db2.gz ZNVHADZNRBPAJP-ZETCQYMHSA-N -1 0 197.234 0.720 10 0 ACAERM C[C@@H](F)CCNC(=O)c1cn[nH]n1 647268338 375635238 /nfs/dbraw/zinc/63/52/38/375635238.db2.gz XRRQIBBGMBHPOR-RXMQYKEDSA-N -1 0 186.190 0.283 10 0 ACAERM C[C@H](F)CCNC(=O)c1cn[nH]n1 647268339 375635365 /nfs/dbraw/zinc/63/53/65/375635365.db2.gz XRRQIBBGMBHPOR-YFKPBYRVSA-N -1 0 186.190 0.283 10 0 ACAERM CCNC(=O)C1(CC(=O)[O-])CCC1 647735482 375666527 /nfs/dbraw/zinc/66/65/27/375666527.db2.gz JAZRHWIFUBNKFY-UHFFFAOYSA-N -1 0 185.223 0.768 10 0 ACAERM CCc1n[n-]c(=NCC2(F)CC2)o1 651172601 409321788 /nfs/dbraw/zinc/32/17/88/409321788.db2.gz QXFVVKQEXAWTST-UHFFFAOYSA-N -1 0 185.202 0.968 10 0 ACAERM Cc1cc(=O)n(CCCC(=O)[O-])cn1 40727977 409345800 /nfs/dbraw/zinc/34/58/00/409345800.db2.gz JPXBIEWSIFDUEH-UHFFFAOYSA-N -1 0 196.206 0.417 10 0 ACAERM CC(=O)N1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1 652131835 409351144 /nfs/dbraw/zinc/35/11/44/409351144.db2.gz OWZFCGDLTSKWHN-DTWKUNHWSA-N -1 0 197.234 0.576 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)c1ncccn1 44619616 409356145 /nfs/dbraw/zinc/35/61/45/409356145.db2.gz GPMAXDPMKUIWDC-ZETCQYMHSA-N -1 0 195.222 0.776 10 0 ACAERM CC1=CC[N@H+](CCOCC(=O)[O-])CC1 652418291 409356174 /nfs/dbraw/zinc/35/61/74/409356174.db2.gz BLQUTZVRHLVIPR-UHFFFAOYSA-N -1 0 199.250 0.740 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)c1ncccn1 44619619 409356881 /nfs/dbraw/zinc/35/68/81/409356881.db2.gz GPMAXDPMKUIWDC-SSDOTTSWSA-N -1 0 195.222 0.776 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)c1cnccn1 44619607 409357622 /nfs/dbraw/zinc/35/76/22/409357622.db2.gz RFQKARNMQDUOMT-SSDOTTSWSA-N -1 0 195.222 0.776 10 0 ACAERM CC[C@@H](C(=O)[O-])N(C)c1cnccn1 44619604 409358119 /nfs/dbraw/zinc/35/81/19/409358119.db2.gz RFQKARNMQDUOMT-ZETCQYMHSA-N -1 0 195.222 0.776 10 0 ACAERM C[C@@H]1CC[C@H](C(=O)[O-])N1C(=O)C1CC1 653315128 409368787 /nfs/dbraw/zinc/36/87/87/409368787.db2.gz UIPHKQUHDLOGRM-HTRCEHHLSA-N -1 0 197.234 0.861 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 52275856 409383763 /nfs/dbraw/zinc/38/37/63/409383763.db2.gz ICIFZXKTLJUNOW-MVIOUDGNSA-N -1 0 183.207 0.232 10 0 ACAERM C[C@@H]1C[C@H]1NC(=O)N(C)CC(=O)[O-] 52296173 409384407 /nfs/dbraw/zinc/38/44/07/409384407.db2.gz YWQYBPXUAKOUSS-PHDIDXHHSA-N -1 0 186.211 0.121 10 0 ACAERM Cc1cnc([N-]S(C)(=O)=O)s1 70223574 409420455 /nfs/dbraw/zinc/42/04/55/409420455.db2.gz BBCZURKIJWVWGR-UHFFFAOYSA-N -1 0 192.265 0.823 10 0 ACAERM O=c1c([O-])c(NCc2ccco2)c1=O 101570747 409447608 /nfs/dbraw/zinc/44/76/08/409447608.db2.gz XGOJLXKVVRRJNI-UHFFFAOYSA-N -1 0 193.158 0.193 10 0 ACAERM Cc1cc(Nc2c([O-])c(=O)c2=O)no1 102514638 409449251 /nfs/dbraw/zinc/44/92/51/409449251.db2.gz MJLWUGKHYJTELA-UHFFFAOYSA-N -1 0 194.146 0.028 10 0 ACAERM Cc1c(O)cc[n+]([O-])c1C(=O)[O-] 103570545 409450561 /nfs/dbraw/zinc/45/05/61/409450561.db2.gz GGHDVZGTJBBPOU-UHFFFAOYSA-N -1 0 169.136 0.032 10 0 in-vitro ACAERM CC=C1OC(=O)C(C(=O)OCC)=C1[O-] 103979027 409451067 /nfs/dbraw/zinc/45/10/67/409451067.db2.gz ZKZIDMUATAZTQX-HYXAFXHYSA-N -1 0 198.174 0.822 10 0 ACAERM O=C([O-])[C@H](C(=O)NCC1CC1)C1CC1 656849605 409451992 /nfs/dbraw/zinc/45/19/92/409451992.db2.gz OVPNLHNORPSINA-QMMMGPOBSA-N -1 0 197.234 0.623 10 0 ACAERM CC(C)CNC(=O)[C@H](C(=O)[O-])C1CC1 656847093 409452038 /nfs/dbraw/zinc/45/20/38/409452038.db2.gz CNTKKRFMYJNSOX-MRVPVSSYSA-N -1 0 199.250 0.869 10 0 ACAERM CCNC(=O)[C@@]1(C(=O)[O-])CC1(C)C 656847757 409452471 /nfs/dbraw/zinc/45/24/71/409452471.db2.gz AHLNXMPBYWETAX-SECBINFHSA-N -1 0 185.223 0.623 10 0 ACAERM CCNC(=O)C1(C(=O)[O-])CC=CC1 656847847 409452533 /nfs/dbraw/zinc/45/25/33/409452533.db2.gz BAXSNLSHUGZHQF-UHFFFAOYSA-N -1 0 183.207 0.544 10 0 ACAERM CCNC(=O)[C@]1(C(=O)[O-])CC1(C)C 656847764 409452981 /nfs/dbraw/zinc/45/29/81/409452981.db2.gz AHLNXMPBYWETAX-VIFPVBQESA-N -1 0 185.223 0.623 10 0 ACAERM O=C([O-])[C@@H](C(=O)NCC1CC1)C1CC1 656849602 409453128 /nfs/dbraw/zinc/45/31/28/409453128.db2.gz OVPNLHNORPSINA-MRVPVSSYSA-N -1 0 197.234 0.623 10 0 ACAERM CC(C)CNC(=O)[C@@H](C(=O)[O-])C1CC1 656847094 409453194 /nfs/dbraw/zinc/45/31/94/409453194.db2.gz CNTKKRFMYJNSOX-QMMMGPOBSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])C(=O)O1 104702184 409454536 /nfs/dbraw/zinc/45/45/36/409454536.db2.gz IDQXNIBOTPWGCF-IMJSIDKUSA-N -1 0 144.126 0.023 10 0 ACAERM C[C@H](O)C1(C(=O)[O-])CC1 104693275 409454903 /nfs/dbraw/zinc/45/49/03/409454903.db2.gz YMQUSWXJUCTILM-BYPYZUCNSA-N -1 0 130.143 0.232 10 0 ACAERM C[C@@H]1C[C@@H](C(=O)[O-])C(=O)O1 104702180 409454932 /nfs/dbraw/zinc/45/49/32/409454932.db2.gz IDQXNIBOTPWGCF-DMTCNVIQSA-N -1 0 144.126 0.023 10 0 ACAERM C[C@@H](O)C1(C(=O)[O-])CC1 104693281 409455022 /nfs/dbraw/zinc/45/50/22/409455022.db2.gz YMQUSWXJUCTILM-SCSAIBSYSA-N -1 0 130.143 0.232 10 0 ACAERM C[C@H]1C[C@H](C(=O)[O-])C(=O)O1 104702175 409455265 /nfs/dbraw/zinc/45/52/65/409455265.db2.gz IDQXNIBOTPWGCF-IUYQGCFVSA-N -1 0 144.126 0.023 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])C(=O)O1 104702172 409455285 /nfs/dbraw/zinc/45/52/85/409455285.db2.gz IDQXNIBOTPWGCF-QWWZWVQMSA-N -1 0 144.126 0.023 10 0 ACAERM COCc1cc(=O)n(C(C)C)[n-]1 106573904 409456756 /nfs/dbraw/zinc/45/67/56/409456756.db2.gz ARXFUBVHJZUOMA-UHFFFAOYSA-N -1 0 170.212 0.630 10 0 ACAERM CCc1[n-]n(C)c(=O)c1C 110454707 409460711 /nfs/dbraw/zinc/46/07/11/409460711.db2.gz FZTKAZNCIHDQSA-YFKPBYRVSA-N -1 0 140.186 0.861 10 0 ACAERM CCc1[n-]n(C)c(=O)c1C 110454705 409461609 /nfs/dbraw/zinc/46/16/09/409461609.db2.gz FZTKAZNCIHDQSA-RXMQYKEDSA-N -1 0 140.186 0.861 10 0 ACAERM CCc1cc(=O)n(-c2ccncn2)[n-]1 122929235 409467519 /nfs/dbraw/zinc/46/75/19/409467519.db2.gz AUGOSUYDDLSSRF-UHFFFAOYSA-N -1 0 190.206 0.979 10 0 ACAERM O=C([O-])CNC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 659116981 409523596 /nfs/dbraw/zinc/52/35/96/409523596.db2.gz MWNFCWIUWRSYBA-ZMONIFLSSA-N -1 0 183.207 0.233 10 0 ACAERM CC(=O)NCc1ccoc1C(=O)[O-] 659200190 409525357 /nfs/dbraw/zinc/52/53/57/409525357.db2.gz VKYVDAIXVRBRCT-UHFFFAOYSA-N -1 0 183.163 0.614 10 0 ACAERM C[C@@H](NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1)C(=O)[O-] 659131695 409525444 /nfs/dbraw/zinc/52/54/44/409525444.db2.gz VHVMNNQTKKYODU-NGJRWZKOSA-N -1 0 197.234 0.622 10 0 ACAERM CC(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1 659228083 409526790 /nfs/dbraw/zinc/52/67/90/409526790.db2.gz IKKPZMNKQRZSDQ-KNVOCYPGSA-N -1 0 171.196 0.328 10 0 ACAERM CC(C)C(=O)N1CC2CC1(C(=O)[O-])C2 659176610 409526856 /nfs/dbraw/zinc/52/68/56/409526856.db2.gz ICNYEGNTENJFFU-UHFFFAOYSA-N -1 0 197.234 0.718 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)N[C@H]1C[C@H](C(=O)[O-])C1 659244128 409527176 /nfs/dbraw/zinc/52/71/76/409527176.db2.gz IKCXOKGKFCQNOX-XUTVFYLZSA-N -1 0 197.234 0.622 10 0 ACAERM CCCC(=O)N1CC2CC1(C(=O)[O-])C2 659176217 409527279 /nfs/dbraw/zinc/52/72/79/409527279.db2.gz BQUHMSWGLSMUBC-UHFFFAOYSA-N -1 0 197.234 0.862 10 0 ACAERM C[C@H]1C[C@H]1C(=O)N[C@H]1C[C@H](C(=O)[O-])C1 659244125 409527582 /nfs/dbraw/zinc/52/75/82/409527582.db2.gz IKCXOKGKFCQNOX-DKXJUACHSA-N -1 0 197.234 0.622 10 0 ACAERM O=C([O-])c1coc(NCCF)n1 306215396 409548652 /nfs/dbraw/zinc/54/86/52/409548652.db2.gz ZQQNLYCSZTYPCU-UHFFFAOYSA-N -1 0 174.131 0.754 10 0 ACAERM C[C@@H](NC(=O)C(=O)[O-])C(F)(F)F 306363114 409561233 /nfs/dbraw/zinc/56/12/33/409561233.db2.gz WMKALBUAKMWOQJ-UWTATZPHSA-N -1 0 185.101 0.138 10 0 ACAERM O=C([O-])c1ccc(NCCF)nn1 306349569 409562552 /nfs/dbraw/zinc/56/25/52/409562552.db2.gz JZESGZUQGKATQF-UHFFFAOYSA-N -1 0 185.158 0.556 10 0 ACAERM O=C([O-])c1cnc(NCCF)nc1 306750700 409586252 /nfs/dbraw/zinc/58/62/52/409586252.db2.gz HBYIZKLNQACINN-UHFFFAOYSA-N -1 0 185.158 0.556 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 307536052 409654077 /nfs/dbraw/zinc/65/40/77/409654077.db2.gz KUOPECWHFDLDCN-OOJXKGFFSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 307536051 409654429 /nfs/dbraw/zinc/65/44/29/409654429.db2.gz KUOPECWHFDLDCN-HSNKUXOKSA-N -1 0 197.234 0.622 10 0 ACAERM CCCc1nccnc1NCC(=O)[O-] 662878289 409760397 /nfs/dbraw/zinc/76/03/97/409760397.db2.gz PMVZMACKWPWOPF-UHFFFAOYSA-N -1 0 195.222 0.926 10 0 ACAERM O=C([O-])[C@H](C(=O)N1CCCC1)C1CC1 663030173 409769270 /nfs/dbraw/zinc/76/92/70/409769270.db2.gz WDVTWCCUWDCZEL-QMMMGPOBSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])[C@@H](C(=O)NC1CC1)C1CC1 663029250 409769782 /nfs/dbraw/zinc/76/97/82/409769782.db2.gz KHHGOZMPXBNJEG-SSDOTTSWSA-N -1 0 183.207 0.376 10 0 ACAERM O=C([O-])[C@@H](C(=O)N1CCCC1)C1CC1 663030172 409769789 /nfs/dbraw/zinc/76/97/89/409769789.db2.gz WDVTWCCUWDCZEL-MRVPVSSYSA-N -1 0 197.234 0.720 10 0 ACAERM O=C([O-])[C@H](C(=O)NC1CC1)C1CC1 663029251 409770353 /nfs/dbraw/zinc/77/03/53/409770353.db2.gz KHHGOZMPXBNJEG-ZETCQYMHSA-N -1 0 183.207 0.376 10 0 ACAERM CC(C)N(C)C(=O)[C@H](C(=O)[O-])C1CC1 663028987 409770358 /nfs/dbraw/zinc/77/03/58/409770358.db2.gz GBJJDMTYWCQGBO-MRVPVSSYSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)N(C)C(=O)[C@@H](C(=O)[O-])C1CC1 663028988 409770538 /nfs/dbraw/zinc/77/05/38/409770538.db2.gz GBJJDMTYWCQGBO-QMMMGPOBSA-N -1 0 199.250 0.964 10 0 ACAERM CC(C)NC(=O)[C@@H](C(=O)[O-])C1CC1 663064811 409771719 /nfs/dbraw/zinc/77/17/19/409771719.db2.gz QDNSERAUYPOZTJ-ZETCQYMHSA-N -1 0 185.223 0.622 10 0 ACAERM NC(=O)NC[C@H](C(=O)[O-])C1CCC1 663217384 409771790 /nfs/dbraw/zinc/77/17/90/409771790.db2.gz IYIGWNGCBFNIDD-LURJTMIESA-N -1 0 186.211 0.156 10 0 ACAERM CCCNC(=O)[C@@H](C(=O)[O-])C1CC1 663090808 409771922 /nfs/dbraw/zinc/77/19/22/409771922.db2.gz FZOOCTQCKLFBEV-ZETCQYMHSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](C(=O)[O-])C(=O)N1CC2CC1(C)C2 663146770 409772040 /nfs/dbraw/zinc/77/20/40/409772040.db2.gz FXSYGBOVSBTBJE-AFKSGGFBSA-N -1 0 197.234 0.718 10 0 ACAERM CNC(=O)[C@@]1(C(=O)[O-])CC1(C)C 663053816 409772173 /nfs/dbraw/zinc/77/21/73/409772173.db2.gz FHOMGUUKQWVJEM-MRVPVSSYSA-N -1 0 171.196 0.233 10 0 ACAERM CN(C)C(=O)[C@H](C(=O)[O-])C1CC1 663060300 409772316 /nfs/dbraw/zinc/77/23/16/409772316.db2.gz LJILUCFNCFDODX-ZCFIWIBFSA-N -1 0 171.196 0.185 10 0 ACAERM CN(C)C(=O)[C@@H](C(=O)[O-])C1CC1 663060299 409772375 /nfs/dbraw/zinc/77/23/75/409772375.db2.gz LJILUCFNCFDODX-LURJTMIESA-N -1 0 171.196 0.185 10 0 ACAERM NC(=O)NC[C@@H](C(=O)[O-])C1CCC1 663217385 409772447 /nfs/dbraw/zinc/77/24/47/409772447.db2.gz IYIGWNGCBFNIDD-ZCFIWIBFSA-N -1 0 186.211 0.156 10 0 ACAERM CNC(=O)[C@]1(C(=O)[O-])CC1(C)C 663053817 409772465 /nfs/dbraw/zinc/77/24/65/409772465.db2.gz FHOMGUUKQWVJEM-QMMMGPOBSA-N -1 0 171.196 0.233 10 0 ACAERM CCCNC(=O)[C@H](C(=O)[O-])C1CC1 663090807 409772584 /nfs/dbraw/zinc/77/25/84/409772584.db2.gz FZOOCTQCKLFBEV-SSDOTTSWSA-N -1 0 185.223 0.623 10 0 ACAERM CC(=O)NC[C@H](C(=O)[O-])C1CCC1 663146816 409772681 /nfs/dbraw/zinc/77/26/81/409772681.db2.gz JBMZCUWNURVGOT-QMMMGPOBSA-N -1 0 185.223 0.623 10 0 ACAERM CC(=O)NC[C@@H](C(=O)[O-])C1CCC1 663146814 409772729 /nfs/dbraw/zinc/77/27/29/409772729.db2.gz JBMZCUWNURVGOT-MRVPVSSYSA-N -1 0 185.223 0.623 10 0 ACAERM CC(C)NC(=O)[C@H](C(=O)[O-])C1CC1 663064810 409772841 /nfs/dbraw/zinc/77/28/41/409772841.db2.gz QDNSERAUYPOZTJ-SSDOTTSWSA-N -1 0 185.223 0.622 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N1CC2CC1(C)C2 663146771 409772898 /nfs/dbraw/zinc/77/28/98/409772898.db2.gz FXSYGBOVSBTBJE-MLMMTNJESA-N -1 0 197.234 0.718 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N[C@@H]1CC12CC2 334594225 409787965 /nfs/dbraw/zinc/78/79/65/409787965.db2.gz ZEGKFYUEBQTOOS-NTSWFWBYSA-N -1 0 183.207 0.376 10 0 ACAERM C[C@H](C(=O)[O-])C(=O)N[C@H]1CC12CC2 334594230 409788397 /nfs/dbraw/zinc/78/83/97/409788397.db2.gz ZEGKFYUEBQTOOS-WDSKDSINSA-N -1 0 183.207 0.376 10 0 ACAERM Cc1n[n-]c(=NCCCCF)o1 379334959 409829070 /nfs/dbraw/zinc/82/90/70/409829070.db2.gz QVTZHIJAMMAYRA-UHFFFAOYSA-N -1 0 173.191 0.962 10 0 ACAERM CC(C)CNC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] 379623184 409860406 /nfs/dbraw/zinc/86/04/06/409860406.db2.gz HPLKLWVRUVKHIP-SFYZADRCSA-N -1 0 199.250 0.869 10 0 ACAERM C=C(C)CCNC(=O)[C@H]1C[C@@H]1C(=O)[O-] 386708853 409938962 /nfs/dbraw/zinc/93/89/62/409938962.db2.gz OYGJVLNQLFNWPL-YUMQZZPRSA-N -1 0 197.234 0.790 10 0 ACAERM Cc1nn(CC(=O)[O-])c(C)c1C=NO 388280005 409952376 /nfs/dbraw/zinc/95/23/76/409952376.db2.gz KQSJTUXIXSKNNS-UHFFFAOYSA-N -1 0 197.194 0.393 10 0 ACAERM COCCCNC(=O)[O-] 34303665 602662776 /nfs/dbraw/zinc/66/27/76/602662776.db2.gz FMMIJUSZTQYONT-UHFFFAOYSA-N -1 0 133.147 0.291 10 0 ACAERM O=C([O-])NC[C@@H]1CCCO1 164013563 602662950 /nfs/dbraw/zinc/66/29/50/602662950.db2.gz MEBLRZKPLXIWCO-YFKPBYRVSA-N -1 0 145.158 0.433 10 0 ACAERM O=C([O-])NCc1cccnc1 79022321 602663016 /nfs/dbraw/zinc/66/30/16/602663016.db2.gz QCIPSBWBQQHNFS-UHFFFAOYSA-N -1 0 152.153 0.849 10 0 ACAERM O=C([O-])NCCc1ccccn1 116872179 602663032 /nfs/dbraw/zinc/66/30/32/602663032.db2.gz AYPIOZSTUKVEBE-UHFFFAOYSA-N -1 0 166.180 0.892 10 0 ACAERM O=C([O-])NC[C@H]1CCCO1 164013460 602663053 /nfs/dbraw/zinc/66/30/53/602663053.db2.gz MEBLRZKPLXIWCO-RXMQYKEDSA-N -1 0 145.158 0.433 10 0 ACAERM O=C([O-])NCc1ccccn1 113375394 602663187 /nfs/dbraw/zinc/66/31/87/602663187.db2.gz NAVJMYMXSUKRMS-UHFFFAOYSA-N -1 0 152.153 0.849 10 0 ACAERM COC(=O)[C@H]1CCN(C(=O)[O-])C1 147930835 602667441 /nfs/dbraw/zinc/66/74/41/602667441.db2.gz ICSNXDNVDVKDRV-YFKPBYRVSA-N -1 0 173.168 0.159 10 0 ACAERM CCN(C)C(=O)[O-] 34327972 602731532 /nfs/dbraw/zinc/73/15/32/602731532.db2.gz KMJTTWREVXZPTK-UHFFFAOYSA-N -1 0 103.121 0.616 10 0 ACAERM CC(C)N(C)C(=O)CNC(=O)[O-] 308409155 603524854 /nfs/dbraw/zinc/52/48/54/603524854.db2.gz NPGGUURBXSAIAY-UHFFFAOYSA-N -1 0 174.200 0.121 10 0 ACAERM O=C([O-])NCc1ccncc1 113603228 605412936 /nfs/dbraw/zinc/41/29/36/605412936.db2.gz IIRGGKVAUUIFEO-UHFFFAOYSA-N -1 0 152.153 0.849 10 0 ACAERM O=C([O-])N1CCC[C@H]1CO 78759930 605845590 /nfs/dbraw/zinc/84/55/90/605845590.db2.gz CAAQAOPBTSEEPE-YFKPBYRVSA-N -1 0 145.158 0.121 10 0 ACAERM Nc1cc2c(nn1)CC[C@H](C(=O)[O-])C2 409423377 410043742 /nfs/dbraw/zinc/04/37/42/410043742.db2.gz QHXKYJDXHCGMSC-YFKPBYRVSA-N -1 0 193.206 0.248 10 0 ACAERM Nc1cc2c(nn1)CC[C@@H](C(=O)[O-])C2 409423375 410044872 /nfs/dbraw/zinc/04/48/72/410044872.db2.gz QHXKYJDXHCGMSC-RXMQYKEDSA-N -1 0 193.206 0.248 10 0 ACAERM N#CN=c1[nH]c(CC(=O)[O-])cs1 575449810 410053161 /nfs/dbraw/zinc/05/31/61/410053161.db2.gz UWSZVEMLMPPANJ-UHFFFAOYSA-N -1 0 183.192 0.663 10 0 ACAERM O=C([O-])/C=C/C(=O)Nc1ccsn1 575449829 410053413 /nfs/dbraw/zinc/05/34/13/410053413.db2.gz WINKGKBXDASPIA-OWOJBTEDSA-N -1 0 198.203 0.722 10 0 ACAERM Cc1cscc1[N-]c1nn[nH]n1 575451498 410053966 /nfs/dbraw/zinc/05/39/66/410053966.db2.gz HJFLOGFLLMKSDZ-UHFFFAOYSA-N -1 0 181.224 1.313 10 0 ACAERM Nc1n[n-]c(=NC2CC(F)(F)C2)o1 575459243 410055279 /nfs/dbraw/zinc/05/52/79/410055279.db2.gz MJQREAXCBQQBLX-UHFFFAOYSA-N -1 0 190.153 0.283 10 0 ACAERM Clc1ccc([N-]c2nn[nH]n2)nc1 575454618 410055793 /nfs/dbraw/zinc/05/57/93/410055793.db2.gz UBHAKDFQNYHDQE-UHFFFAOYSA-N -1 0 196.601 0.992 10 0 ACAERM N#CNC1(CC(=O)[O-])CCC1 575454351 410055885 /nfs/dbraw/zinc/05/58/85/410055885.db2.gz QZDRGBUNMUQOGS-UHFFFAOYSA-N -1 0 154.169 0.454 10 0 ACAERM Cc1cnc([N-]c2nn[nH]n2)s1 575464636 410057381 /nfs/dbraw/zinc/05/73/81/410057381.db2.gz WTMKBTQZRLAYCK-UHFFFAOYSA-N -1 0 182.212 0.708 10 0 ACAERM Clc1cncc([N-]c2nn[nH]n2)c1 575463444 410057614 /nfs/dbraw/zinc/05/76/14/410057614.db2.gz DSSFFHUCQPAOGU-UHFFFAOYSA-N -1 0 196.601 0.992 10 0 ACAERM CCNc1ncc(C(=O)[O-])cc1C 575479845 410061781 /nfs/dbraw/zinc/06/17/81/410061781.db2.gz ZMFRZHSNPUEDEY-UHFFFAOYSA-N -1 0 180.207 1.520 10 0 ACAERM CC1CC(c2nc(N)nc(=O)[n-]2)C1 575487794 410065436 /nfs/dbraw/zinc/06/54/36/410065436.db2.gz WBQGEYXYQRAATG-UHFFFAOYSA-N -1 0 180.211 0.673 10 0 ACAERM Nc1n[n-]c(=NC[C@H]2CC23CC3)o1 575482177 410063002 /nfs/dbraw/zinc/06/30/02/410063002.db2.gz KFIGYHWEAHTNKP-RXMQYKEDSA-N -1 0 180.211 0.286 10 0 ACAERM Nc1n[n-]c(=N[C@]23CCC[C@H]2C3)o1 575482075 410063029 /nfs/dbraw/zinc/06/30/29/410063029.db2.gz VAYMSKBLXUCBOU-XNCJUZBTSA-N -1 0 180.211 0.428 10 0 ACAERM Nc1n[n-]c(=N[C@@]23CCC[C@@H]2C3)o1 575482068 410063160 /nfs/dbraw/zinc/06/31/60/410063160.db2.gz VAYMSKBLXUCBOU-SVGQVSJJSA-N -1 0 180.211 0.428 10 0 ACAERM Nc1n[n-]c(=NC[C@@H]2CC23CC3)o1 575482183 410063167 /nfs/dbraw/zinc/06/31/67/410063167.db2.gz KFIGYHWEAHTNKP-YFKPBYRVSA-N -1 0 180.211 0.286 10 0 ACAERM CC(C)C(C)(C)N=c1[n-]nc(N)o1 575489466 410067299 /nfs/dbraw/zinc/06/72/99/410067299.db2.gz FHYSJVPSKDVBSB-UHFFFAOYSA-N -1 0 184.243 0.920 10 0 ACAERM CC1CC(CN=c2[n-]nc(N)o2)C1 575493027 410068493 /nfs/dbraw/zinc/06/84/93/410068493.db2.gz LWZRLZBAZAUFMW-UHFFFAOYSA-N -1 0 182.227 0.532 10 0 ACAERM CCC(F)(F)c1nc(N)nc(=O)[n-]1 575496804 410071185 /nfs/dbraw/zinc/07/11/85/410071185.db2.gz AIZJAMIUGMEISE-UHFFFAOYSA-N -1 0 190.153 0.661 10 0 ACAERM Cc1cn(C)nc1N[C@@H](C)C(=O)[O-] 575507649 410078067 /nfs/dbraw/zinc/07/80/67/410078067.db2.gz ZPBBYPACHAADOB-LURJTMIESA-N -1 0 183.211 0.614 10 0 ACAERM CC(C)([N-]c1nn[nH]n1)C(F)(F)F 575499893 410072406 /nfs/dbraw/zinc/07/24/06/410072406.db2.gz AVZODDSIYOFBAK-UHFFFAOYSA-N -1 0 195.148 0.953 10 0 ACAERM FC(F)(F)C1([N-]c2nn[nH]n2)CC1 575507658 410077926 /nfs/dbraw/zinc/07/79/26/410077926.db2.gz ZYJQIFOVYBFTHU-UHFFFAOYSA-N -1 0 193.132 0.707 10 0 ACAERM Cc1cn(C)nc1N[C@H](C)C(=O)[O-] 575507655 410078076 /nfs/dbraw/zinc/07/80/76/410078076.db2.gz ZPBBYPACHAADOB-ZCFIWIBFSA-N -1 0 183.211 0.614 10 0 ACAERM O=C([O-])[C@H]1C[C@H](Nc2nncs2)C1 575512748 410079917 /nfs/dbraw/zinc/07/99/17/410079917.db2.gz VCRFVRORKMWEEX-SYDPRGILSA-N -1 0 199.235 0.813 10 0 ACAERM Nc1n[n-]c(=NC2(C3CC3)CC2)o1 575526678 410087485 /nfs/dbraw/zinc/08/74/85/410087485.db2.gz WDUWIXBHUHPSSV-UHFFFAOYSA-N -1 0 180.211 0.428 10 0 ACAERM Cc1cn(C)nc1N=CCC(=O)[O-] 575528293 410088377 /nfs/dbraw/zinc/08/83/77/410088377.db2.gz JGHARVJVJBJJKK-ONEGZZNKSA-N -1 0 181.195 0.739 10 0 ACAERM Nc1n[n-]c(=NC2(C(F)F)CC2)o1 575530696 410089476 /nfs/dbraw/zinc/08/94/76/410089476.db2.gz KNKFKJZBBIHOAK-UHFFFAOYSA-N -1 0 190.153 0.283 10 0 ACAERM CC1(C)C[C@@]1(C)N=c1[n-]nc(N)o1 575549910 410099097 /nfs/dbraw/zinc/09/90/97/410099097.db2.gz OHJIMLKGZWGHSQ-MRVPVSSYSA-N -1 0 182.227 0.674 10 0 ACAERM CC1(C)C[C@]1(C)N=c1[n-]nc(N)o1 575549911 410099464 /nfs/dbraw/zinc/09/94/64/410099464.db2.gz OHJIMLKGZWGHSQ-QMMMGPOBSA-N -1 0 182.227 0.674 10 0 ACAERM Clc1cccnc1[N-]c1nn[nH]n1 575567224 410105856 /nfs/dbraw/zinc/10/58/56/410105856.db2.gz PWTGJGVHZKTUIH-UHFFFAOYSA-N -1 0 196.601 0.992 10 0 ACAERM C[C@H](N=c1[n-]nc(N)o1)C1(C)CC1 575573655 410109183 /nfs/dbraw/zinc/10/91/83/410109183.db2.gz YYEJOUAJCYQWHN-YFKPBYRVSA-N -1 0 182.227 0.674 10 0 ACAERM C[C@@H](N=c1[n-]nc(N)o1)C1(C)CC1 575573654 410109411 /nfs/dbraw/zinc/10/94/11/410109411.db2.gz YYEJOUAJCYQWHN-RXMQYKEDSA-N -1 0 182.227 0.674 10 0 ACAERM CC(=O)c1csc(=NC#N)[n-]1 575575469 410110946 /nfs/dbraw/zinc/11/09/46/410110946.db2.gz HFPPNIJKUAUMPU-UHFFFAOYSA-N -1 0 167.193 1.239 10 0 ACAERM Cc1nc([N-]c2nn[nH]n2)sc1C 575576419 410111424 /nfs/dbraw/zinc/11/14/24/410111424.db2.gz RVJPFOXOVOZNIA-UHFFFAOYSA-N -1 0 196.239 1.017 10 0 ACAERM C[C@@H]1C[C@]1(C)c1nc(N)nc(=O)[n-]1 575584513 410112438 /nfs/dbraw/zinc/11/24/38/410112438.db2.gz VPBOASOTAFMONA-VHWMUFPASA-N -1 0 180.211 0.457 10 0 ACAERM C[C@@H]1C[C@@]1(C)c1nc(N)nc(=O)[n-]1 575584512 410112630 /nfs/dbraw/zinc/11/26/30/410112630.db2.gz VPBOASOTAFMONA-SPGJFGJESA-N -1 0 180.211 0.457 10 0 ACAERM C[C@H]1C[C@]1(C)c1nc(N)nc(=O)[n-]1 575584390 410113479 /nfs/dbraw/zinc/11/34/79/410113479.db2.gz VPBOASOTAFMONA-NVNXEXLPSA-N -1 0 180.211 0.457 10 0 ACAERM Nc1nc([C@@H]2CC23CC3)[n-]c(=O)n1 575582781 410113553 /nfs/dbraw/zinc/11/35/53/410113553.db2.gz IEGOJYIFARAZAD-BYPYZUCNSA-N -1 0 178.195 0.427 10 0 ACAERM C[C@H]1C[C@@]1(C)c1nc(N)nc(=O)[n-]1 575584391 410113718 /nfs/dbraw/zinc/11/37/18/410113718.db2.gz VPBOASOTAFMONA-RNHFCUEFSA-N -1 0 180.211 0.457 10 0 ACAERM Nc1nc([C@H]2CC23CC3)[n-]c(=O)n1 575582782 410113811 /nfs/dbraw/zinc/11/38/11/410113811.db2.gz IEGOJYIFARAZAD-SCSAIBSYSA-N -1 0 178.195 0.427 10 0 ACAERM C[C@H]1C[C@@]1(C)N=c1[n-]nc(N)o1 575589063 410116687 /nfs/dbraw/zinc/11/66/87/410116687.db2.gz GIGDSBBADOCADF-MHTLYPKNSA-N -1 0 168.200 0.284 10 0 ACAERM C[C@H]1C[C@]1(C)N=c1[n-]nc(N)o1 575589058 410116910 /nfs/dbraw/zinc/11/69/10/410116910.db2.gz GIGDSBBADOCADF-FFWSUHOLSA-N -1 0 168.200 0.284 10 0 ACAERM C[C@@H]1C[C@@]1(C)N=c1[n-]nc(N)o1 575589041 410117184 /nfs/dbraw/zinc/11/71/84/410117184.db2.gz GIGDSBBADOCADF-CLZZGJSISA-N -1 0 168.200 0.284 10 0 ACAERM C[C@@H]1C[C@]1(C)N=c1[n-]nc(N)o1 575589055 410117390 /nfs/dbraw/zinc/11/73/90/410117390.db2.gz GIGDSBBADOCADF-FBCQKBJTSA-N -1 0 168.200 0.284 10 0 ACAERM C[C@@H](CO)N=c1[n-]c(C2CCC2)no1 649236547 410176622 /nfs/dbraw/zinc/17/66/22/410176622.db2.gz RYUYZBOQZRLHBI-LURJTMIESA-N -1 0 197.238 0.552 10 0 ACAERM C[C@H](CO)N=c1[n-]c(C2CCC2)no1 649236548 410176768 /nfs/dbraw/zinc/17/67/68/410176768.db2.gz RYUYZBOQZRLHBI-ZCFIWIBFSA-N -1 0 197.238 0.552 10 0 ACAERM OCCN=c1[n-]c(C2CCC2)no1 649221770 410177464 /nfs/dbraw/zinc/17/74/64/410177464.db2.gz VQOLDJGHLMINCJ-UHFFFAOYSA-N -1 0 183.211 0.163 10 0 ACAERM C[C@@H](O)CN=c1[n-]c(C2CCC2)no1 649222696 410177526 /nfs/dbraw/zinc/17/75/26/410177526.db2.gz MGLJSMXDIHQZAY-ZCFIWIBFSA-N -1 0 197.238 0.552 10 0 ACAERM C[C@H](O)CN=c1[n-]c(C2CCC2)no1 649222695 410177863 /nfs/dbraw/zinc/17/78/63/410177863.db2.gz MGLJSMXDIHQZAY-LURJTMIESA-N -1 0 197.238 0.552 10 0 ACAERM OCCCN=c1[n-]c(C2CCC2)no1 649222054 410178399 /nfs/dbraw/zinc/17/83/99/410178399.db2.gz KSTSDIYRVNFDAK-UHFFFAOYSA-N -1 0 197.238 0.553 10 0 ACAERM CC(C)c1n[n-]c(=NCC[C@@H](C)O)o1 649277699 410183542 /nfs/dbraw/zinc/18/35/42/410183542.db2.gz KZJXSMZXWLTFLD-SSDOTTSWSA-N -1 0 199.254 0.798 10 0 ACAERM CC(C)c1n[n-]c(=NCC(C)(C)O)o1 649267537 410184428 /nfs/dbraw/zinc/18/44/28/410184428.db2.gz XMODMASIXAYAGJ-UHFFFAOYSA-N -1 0 199.254 0.798 10 0 ACAERM CC(C)c1n[n-]c(=N[C@H]2CCOC2)o1 649310344 410188004 /nfs/dbraw/zinc/18/80/04/410188004.db2.gz SPPHRTPOQXQVHI-ZETCQYMHSA-N -1 0 197.238 0.816 10 0 ACAERM CC(C)c1n[n-]c(=NCCF)o1 649354355 410191652 /nfs/dbraw/zinc/19/16/52/410191652.db2.gz SVRMQXCADCUPBM-UHFFFAOYSA-N -1 0 173.191 0.996 10 0 ACAERM CC(C)[C@H](C(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 649459675 410203136 /nfs/dbraw/zinc/20/31/36/410203136.db2.gz RFANLQLZZZGLJZ-PRJMDXOYSA-N -1 0 199.250 0.868 10 0 ACAERM Cc1n[n-]c(=N[C@@H]2COCC2(C)C)o1 649498887 410210856 /nfs/dbraw/zinc/21/08/56/410210856.db2.gz OJALUOJMSSCLNS-SSDOTTSWSA-N -1 0 197.238 0.637 10 0 ACAERM Cc1n[n-]c(=N[C@H]2COCC2(C)C)o1 649498888 410212041 /nfs/dbraw/zinc/21/20/41/410212041.db2.gz OJALUOJMSSCLNS-ZETCQYMHSA-N -1 0 197.238 0.637 10 0 ACAERM CC[N+](CC)(CC(=O)[O-])CC(=O)[O-] 205345571 717159812 /nfs/dbraw/zinc/15/98/12/717159812.db2.gz GYMSUZTUWVXXJJ-UHFFFAOYSA-O -1 0 190.219 0.012 10 0 ACAERM COC(=O)CCS[C@H](C)C(=O)[O-] 35160080 572016532 /nfs/dbraw/zinc/01/65/32/572016532.db2.gz OWRXYMKMJUJMQB-RXMQYKEDSA-N -1 0 192.236 0.756 10 0 ACAERM C[S@](=O)Cc1cc(C(=O)[O-])no1 42417090 572016664 /nfs/dbraw/zinc/01/66/64/572016664.db2.gz GOASRFLGIFPKFM-GFCCVEGCSA-N -1 0 189.192 0.251 10 0 ACAERM C[P@@]1(=O)CC[C@@H](C(=O)[O-])N1 196453820 572060187 /nfs/dbraw/zinc/06/01/87/572060187.db2.gz RQFVFPPONUMMMR-ZXPFJRLXSA-N -1 0 163.113 0.341 10 0 ACAERM CC(=O)[N-]C(=O)C(F)(F)F 34327272 572071341 /nfs/dbraw/zinc/07/13/41/572071341.db2.gz FMAOOOJGBQGIJJ-UHFFFAOYSA-N -1 0 155.075 0.211 10 0 ACAERM C[C@H](Oc1cccccc1=O)C(=O)[O-] 34302145 572071362 /nfs/dbraw/zinc/07/13/62/572071362.db2.gz FYXNINSQCULXDQ-ZETCQYMHSA-N -1 0 194.186 0.899 10 0 ACAERM O=C([O-])CCCNc1nncs1 69964989 572164926 /nfs/dbraw/zinc/16/49/26/572164926.db2.gz GRCJZZBQCKFPLM-UHFFFAOYSA-N -1 0 187.224 0.815 10 0 ACAERM O=C([O-])CN(Cc1ncon1)C1CC1 37474612 572143871 /nfs/dbraw/zinc/14/38/71/572143871.db2.gz PYTZPQWGDVLQAC-UHFFFAOYSA-N -1 0 197.194 0.119 10 0 ACAERM CN1CCNc2c1cn(C)c2C(=O)[O-] 75600075 572879719 /nfs/dbraw/zinc/87/97/19/572879719.db2.gz NWVSGVFRIROABN-UHFFFAOYSA-N -1 0 195.222 0.585 10 0 ACAERM CCOC(=O)NCC[C@@H](C)C(=O)[O-] 87633157 572628445 /nfs/dbraw/zinc/62/84/45/572628445.db2.gz PDASROOXIJSBIF-ZCFIWIBFSA-N -1 0 189.211 0.843 10 0 ACAERM O=C([O-])[C@@H]1CCc2cnoc21 74343225 572678262 /nfs/dbraw/zinc/67/82/62/572678262.db2.gz PRMCCKARLPJBOT-RXMQYKEDSA-N -1 0 153.137 0.789 10 0 ACAERM CC[C@@H]1C(=O)OC[C@@H]1C(=O)[O-] 196574143 572878962 /nfs/dbraw/zinc/87/89/62/572878962.db2.gz ZJVCDGMQVPAOQV-WHFBIAKZSA-N -1 0 158.153 0.270 10 0 ACAERM CNC(=S)c1cncc(C(=O)[O-])c1 75856595 572910895 /nfs/dbraw/zinc/91/08/95/572910895.db2.gz LDWSOKKFBOSPBS-UHFFFAOYSA-N -1 0 196.231 0.675 10 0 ACAERM CC[C@@H](C[C@H](O)COC)C(=O)[O-] 86338716 572915982 /nfs/dbraw/zinc/91/59/82/572915982.db2.gz MOKNSKOKAVXISQ-BQBZGAKWSA-N -1 0 176.212 0.495 10 0 ACAERM CCC[C@H](C[C@H](O)COC)C(=O)[O-] 86338969 572916043 /nfs/dbraw/zinc/91/60/43/572916043.db2.gz GJCZGCZJRCJBEQ-SFYZADRCSA-N -1 0 190.239 0.885 10 0 ACAERM C[C@@](O)(CC1CCC1)S(=O)(=O)[O-] 235421646 572946379 /nfs/dbraw/zinc/94/63/79/572946379.db2.gz IMWNRPQKOGRYBR-ZETCQYMHSA-N -1 0 194.252 0.773 10 0 ACAERM O=C([O-])C1(NCC(F)F)CCC1 88049793 572946427 /nfs/dbraw/zinc/94/64/27/572946427.db2.gz NDDOQFTXKLPYBG-UHFFFAOYSA-N -1 0 179.166 0.848 10 0 ACAERM C/C=C\[C@H](O)[C@@H](C)C(=O)[O-] 211679164 572946429 /nfs/dbraw/zinc/94/64/29/572946429.db2.gz MOILFTNPYDAQJN-KJGOGWGYSA-N -1 0 144.170 0.644 10 0 ACAERM CC(C)(C)[C@H]([NH2+]CC(=O)[O-])C(=O)[O-] 238177910 572968228 /nfs/dbraw/zinc/96/82/28/572968228.db2.gz FSHMWEGNSINDKS-ZCFIWIBFSA-N -1 0 189.211 0.160 10 0 ACAERM CCO[N-]C(=O)[C@H]1CC[C@H](C)O1 87917219 572996276 /nfs/dbraw/zinc/99/62/76/572996276.db2.gz FWBXXKIXMRZNHY-NKWVEPMBSA-N -1 0 173.212 0.622 10 0 ACAERM CC[C@H](C)[C@H](NS)C(=O)[O-] 114646874 573100736 /nfs/dbraw/zinc/10/07/36/573100736.db2.gz YYUZUAHZZCMKSF-WHFBIAKZSA-N -1 0 163.242 0.920 10 0 ACAERM CCC[C@@H]1OC(=O)C[C@H]1C(=O)[O-] 238278625 573100748 /nfs/dbraw/zinc/10/07/48/573100748.db2.gz PVUTVKLUXBMCMM-RITPCOANSA-N -1 0 172.180 0.803 10 0 ACAERM NNc1cnc2[nH]c(=O)cc([O-])c2c1 104563312 573011547 /nfs/dbraw/zinc/01/15/47/573011547.db2.gz PFDBQWRDXLDFBN-UHFFFAOYSA-N -1 0 192.178 0.327 10 0 ACAERM CC(C)C[C@H](C)N(C)C(=O)C(=O)[O-] 42597414 573011602 /nfs/dbraw/zinc/01/16/02/573011602.db2.gz UZRYXQPLXBQGOS-ZETCQYMHSA-N -1 0 187.239 0.964 10 0 ACAERM Cn1nc(CCCO)cc1C(=O)[O-] 259312062 573016294 /nfs/dbraw/zinc/01/62/94/573016294.db2.gz RKGQJBPJPXCBKV-UHFFFAOYSA-N -1 0 184.195 0.043 10 0 ACAERM CC[C@]1(C)C(=O)O[C@H]1C(=O)[O-] 238274669 573059913 /nfs/dbraw/zinc/05/99/13/573059913.db2.gz UCNVLKJXVAJANS-FFWSUHOLSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@@H](NC(=O)CC(=O)[O-])c1ccc[nH]1 308487267 573059921 /nfs/dbraw/zinc/05/99/21/573059921.db2.gz AJCZVKRUVCJIKY-ZCFIWIBFSA-N -1 0 196.206 0.667 10 0 ACAERM CCOC([O-])=NC(=O)c1cccnc1 238271820 573084220 /nfs/dbraw/zinc/08/42/20/573084220.db2.gz IWOIRRKFKUOUCQ-UHFFFAOYSA-N -1 0 194.190 0.968 10 0 ACAERM CC[C@@]1(C)NC(=S)N[C@H]1C(=O)[O-] 238271613 573085573 /nfs/dbraw/zinc/08/55/73/573085573.db2.gz BXHFNONPJFIOEL-MHTLYPKNSA-N -1 0 188.252 0.086 10 0 ACAERM Cc1cnccc1NC(=O)CC(=O)[O-] 82523304 573085631 /nfs/dbraw/zinc/08/56/31/573085631.db2.gz TYMUQFHULFUVRP-UHFFFAOYSA-N -1 0 194.190 0.803 10 0 ACAERM CC[C@H](C)[C@@H](NS)C(=O)[O-] 114646867 573100652 /nfs/dbraw/zinc/10/06/52/573100652.db2.gz YYUZUAHZZCMKSF-CRCLSJGQSA-N -1 0 163.242 0.920 10 0 ACAERM C[C@@H]1S[C@H](CC(=O)[O-])NC1=O 257942083 573111105 /nfs/dbraw/zinc/11/11/05/573111105.db2.gz VDOAGZTVNLZDRL-IUYQGCFVSA-N -1 0 175.209 0.039 10 0 ACAERM CCS[C@@H](CO)C(=O)[O-] 142012390 573111152 /nfs/dbraw/zinc/11/11/52/573111152.db2.gz LIDSRMMMAKHIJK-BYPYZUCNSA-N -1 0 150.199 0.185 10 0 ACAERM COCc1cnn(C)c1C(=O)[O-] 258479250 573111225 /nfs/dbraw/zinc/11/12/25/573111225.db2.gz IZLIVEZJWHLQQK-UHFFFAOYSA-N -1 0 170.168 0.265 10 0 ACAERM O=c1c([O-])noc2ccccc12 114744579 573113747 /nfs/dbraw/zinc/11/37/47/573113747.db2.gz UXTZUUVTGMDXNG-UHFFFAOYSA-N -1 0 163.132 0.481 10 0 ACAERM O=C([O-])CCNn1cccc1 85830340 573166616 /nfs/dbraw/zinc/16/66/16/573166616.db2.gz CXYGOQPIOYIQGS-UHFFFAOYSA-N -1 0 154.169 0.506 10 0 ACAERM CCON[C@@H](C)C(=O)[O-] 82717577 573166861 /nfs/dbraw/zinc/16/68/61/573166861.db2.gz YLJFGBQQMFJRML-BYPYZUCNSA-N -1 0 133.147 0.001 10 0 ACAERM C[C@H](Cn1[n-]nnc1=N)C(F)(F)F 642858429 573168188 /nfs/dbraw/zinc/16/81/88/573168188.db2.gz APOCATUTDJLDTO-GSVOUGTGSA-N -1 0 195.148 0.284 10 0 ACAERM COC[C@H](C(=O)[O-])C(C)C 82707839 573168223 /nfs/dbraw/zinc/16/82/23/573168223.db2.gz ZSZYDCNCFGNNGW-LURJTMIESA-N -1 0 146.186 0.990 10 0 ACAERM O=C([O-])[C@@H]1[C@@H]2C[C@@H]2C(=O)N1C1CC1 257962210 573183759 /nfs/dbraw/zinc/18/37/59/573183759.db2.gz XNXGZLKTIGRYNH-VQVTYTSYSA-N -1 0 181.191 0.080 10 0 ACAERM CC(C)(CC(=O)[O-])n1cnnc1 82771332 573184075 /nfs/dbraw/zinc/18/40/75/573184075.db2.gz GOBXWLZNONYNFT-UHFFFAOYSA-N -1 0 169.184 0.488 10 0 ACAERM CCOc1nc(C(=O)[O-])cn1CC 257961093 573184278 /nfs/dbraw/zinc/18/42/78/573184278.db2.gz YLQKNMWWUUADBH-UHFFFAOYSA-N -1 0 184.195 1.000 10 0 ACAERM CCC[C@H](CC(=O)[O-])ON 258486000 573184327 /nfs/dbraw/zinc/18/43/27/573184327.db2.gz JQHLDBDAFQVPEG-RXMQYKEDSA-N -1 0 147.174 0.520 10 0 ACAERM C[C@H](N/C=C/C(=O)[O-])[C@@H]1CCCO1 235511919 573184381 /nfs/dbraw/zinc/18/43/81/573184381.db2.gz NYEFTUMIHBHQLM-VEVSIANRSA-N -1 0 185.223 0.742 10 0 ACAERM COc1ccc(N)c(N)c1C(=O)[O-] 115486893 573199389 /nfs/dbraw/zinc/19/93/89/573199389.db2.gz KNNNAHJSXKYNLI-UHFFFAOYSA-N -1 0 182.179 0.558 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]2C[C@@H]21 104697223 573199435 /nfs/dbraw/zinc/19/94/35/573199435.db2.gz PCKLLVMFXUPMLL-VAYJURFESA-N -1 0 112.128 0.727 10 0 ACAERM O=C([O-])C(=O)CS 104700052 573199512 /nfs/dbraw/zinc/19/95/12/573199512.db2.gz FKTODIWIJOOPQD-UPHRSURJSA-N -1 0 120.129 0.400 10 0 ACAERM Nc1cc2nc(C(=O)[O-])ccn2n1 257967854 573199670 /nfs/dbraw/zinc/19/96/70/573199670.db2.gz YFKORZMJQFCYHK-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM CC(C)[C@H]1C[C@@]1(O)C(=O)[O-] 104700234 573199719 /nfs/dbraw/zinc/19/97/19/573199719.db2.gz KVWCLKDNIMPGIA-VDTYLAMSSA-N -1 0 144.170 0.478 10 0 ACAERM C[C@@]1(CO)C[C@H]1C(=O)[O-] 104697209 573199723 /nfs/dbraw/zinc/19/97/23/573199723.db2.gz UKDILGCAUCEKCX-NJGYIYPDSA-N -1 0 130.143 0.090 10 0 ACAERM CO/C=C(/Cl)C(=O)[O-] 104698716 573199907 /nfs/dbraw/zinc/19/99/07/573199907.db2.gz VIFLZVISSMOXOP-NSCUHMNNSA-N -1 0 136.534 0.798 10 0 ACAERM CC[C@@H]1O[C@]1(C)C(=O)[O-] 104698854 573200021 /nfs/dbraw/zinc/20/00/21/573200021.db2.gz RZRRUPYVQGHVOX-NJGYIYPDSA-N -1 0 130.143 0.639 10 0 ACAERM CC[C@H]1O[C@@]1(C)C(=O)[O-] 104698856 573200061 /nfs/dbraw/zinc/20/00/61/573200061.db2.gz RZRRUPYVQGHVOX-INEUFUBQSA-N -1 0 130.143 0.639 10 0 ACAERM O=C([O-])CNc1cnco1 104696493 573200077 /nfs/dbraw/zinc/20/00/77/573200077.db2.gz ZLVQVVOXGLODGN-UHFFFAOYSA-N -1 0 142.114 0.171 10 0 ACAERM CC[C@@H](C)ONC(=O)NCC(=O)[O-] 308304638 573200265 /nfs/dbraw/zinc/20/02/65/573200265.db2.gz NRVYEYHDUISYOX-RXMQYKEDSA-N -1 0 190.199 0.100 10 0 ACAERM CC(=O)C/C(C)=C/C(=O)[O-] 104698642 573200559 /nfs/dbraw/zinc/20/05/59/573200559.db2.gz IKOGMCJBDIKPLC-SNAWJCMRSA-N -1 0 142.154 0.996 10 0 ACAERM O=C([O-])CCP 104698526 573200811 /nfs/dbraw/zinc/20/08/11/573200811.db2.gz QEDXSHCYPROEOK-UHFFFAOYSA-N -1 0 106.061 0.336 10 0 ACAERM CC1(C)C[C@@]1(O)C(=O)[O-] 104700109 573200823 /nfs/dbraw/zinc/20/08/23/573200823.db2.gz RBUDJUDGTCPQRD-ZCFIWIBFSA-N -1 0 130.143 0.232 10 0 ACAERM CC[C@H]1O[C@]1(C)C(=O)[O-] 104698852 573200916 /nfs/dbraw/zinc/20/09/16/573200916.db2.gz RZRRUPYVQGHVOX-XINAWCOVSA-N -1 0 130.143 0.639 10 0 ACAERM CC(C)[C@@H]1O[C@@]1(C)C(=O)[O-] 104700497 573200937 /nfs/dbraw/zinc/20/09/37/573200937.db2.gz CQVRETDZPNZGTL-CAHLUQPWSA-N -1 0 144.170 0.885 10 0 ACAERM C[C@@H](CO)[C@H](C)CC(=O)[O-] 104698806 573200951 /nfs/dbraw/zinc/20/09/51/573200951.db2.gz AMZIIONHZBLQGI-RITPCOANSA-N -1 0 146.186 0.726 10 0 ACAERM O=C([O-])c1cnc2c(=O)[nH]ccn12 257969715 573201049 /nfs/dbraw/zinc/20/10/49/573201049.db2.gz IAPUIISFTFGGJI-UHFFFAOYSA-N -1 0 179.135 0.133 10 0 ACAERM C=CC(=C=O)C(=O)[O-] 104705226 573202845 /nfs/dbraw/zinc/20/28/45/573202845.db2.gz TUJPSRWSOZCXPK-UHFFFAOYSA-N -1 0 112.084 0.015 10 0 ACAERM CC(=[NH2+])SCC(=O)[O-] 104703658 573202980 /nfs/dbraw/zinc/20/29/80/573202980.db2.gz CNUZZLNFFFIGRT-UHFFFAOYSA-N -1 0 133.172 0.801 10 0 ACAERM O=C([O-])C1(O)CC=CC1 104702246 573203053 /nfs/dbraw/zinc/20/30/53/573203053.db2.gz UQUFUWXMJFTJFT-UHFFFAOYSA-N -1 0 128.127 0.152 10 0 ACAERM O=C([O-])CC1(c2cc[nH]c2)COC1 259370429 573203137 /nfs/dbraw/zinc/20/31/37/573203137.db2.gz VKJDDECTZJFQPD-UHFFFAOYSA-N -1 0 181.191 0.757 10 0 ACAERM C/C=C(\C(=O)[O-])C(=O)OC 104705254 573203275 /nfs/dbraw/zinc/20/32/75/573203275.db2.gz NTPBBGZZMNNOPS-ONEGZZNKSA-N -1 0 144.126 0.190 10 0 ACAERM C[C@@H](CCCO)CC(=O)[O-] 104702200 573203373 /nfs/dbraw/zinc/20/33/73/573203373.db2.gz ICELWQDCXZXRBH-LURJTMIESA-N -1 0 146.186 0.870 10 0 ACAERM CC(C)(CC(=O)[O-])NO 90741829 573203476 /nfs/dbraw/zinc/20/34/76/573203476.db2.gz ZJCMQGYVNNZFFL-UHFFFAOYSA-N -1 0 133.147 0.219 10 0 ACAERM C=C(OC(C)=O)C(=O)[O-] 104702072 573203547 /nfs/dbraw/zinc/20/35/47/573203547.db2.gz CFVZILWIXKITDD-UHFFFAOYSA-N -1 0 130.099 0.148 10 0 ACAERM CC(C)n1nc(N)c(C(=O)[O-])c1N 257967924 573203579 /nfs/dbraw/zinc/20/35/79/573203579.db2.gz UCYMIMOHTMSASS-UHFFFAOYSA-N -1 0 184.199 0.327 10 0 ACAERM O=C([O-])c1ncccc1SCCO 132097707 573205280 /nfs/dbraw/zinc/20/52/80/573205280.db2.gz RWTSDZOCOOAQOU-UHFFFAOYSA-N -1 0 199.231 0.864 10 0 ACAERM O=C1C[C@@H](C(=O)[O-])CC2(CC2)N1 258484292 573205319 /nfs/dbraw/zinc/20/53/19/573205319.db2.gz JNHGOLIHUJOGKP-RXMQYKEDSA-N -1 0 169.180 0.130 10 0 ACAERM C[C@@H]1CC(C(=O)[O-])=NO1 104705096 573205334 /nfs/dbraw/zinc/20/53/34/573205334.db2.gz DZGJLITZBSTRQH-GSVOUGTGSA-N -1 0 129.115 0.236 10 0 ACAERM Cn1[n-]c2c(c1=O)COC2 258484224 573205357 /nfs/dbraw/zinc/20/53/57/573205357.db2.gz JJRYPLOHHWQIJE-UHFFFAOYSA-N -1 0 140.142 0.156 10 0 ACAERM Cc1nnn2cc(C(=O)[O-])cnc12 257970439 573206016 /nfs/dbraw/zinc/20/60/16/573206016.db2.gz YNYAMGBVVIPNHV-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM COc1cc(=O)oc(CC(=O)[O-])c1C 223935479 573205658 /nfs/dbraw/zinc/20/56/58/573205658.db2.gz FHGAOBJIABKFCD-UHFFFAOYSA-N -1 0 198.174 0.584 10 0 ACAERM C[C@H](C(=O)[O-])c1ccc(=O)n(C)c1 257965411 573205677 /nfs/dbraw/zinc/20/56/77/573205677.db2.gz XWDZVMYRTZJNIA-LURJTMIESA-N -1 0 181.191 0.573 10 0 ACAERM CC/C=C(/C)[C@@H](O)C(=O)[O-] 104706561 573206050 /nfs/dbraw/zinc/20/60/50/573206050.db2.gz NCNBLHIQSZAXMU-WWVFMHICSA-N -1 0 144.170 0.788 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccc(=O)n(C)c1 257965413 573205856 /nfs/dbraw/zinc/20/58/56/573205856.db2.gz XWDZVMYRTZJNIA-ZCFIWIBFSA-N -1 0 181.191 0.573 10 0 ACAERM CC1=C[C@H](CCC(=O)[O-])OC1=O 222892486 573205878 /nfs/dbraw/zinc/20/58/78/573205878.db2.gz HORQNNXFHSZBDZ-LURJTMIESA-N -1 0 170.164 0.723 10 0 ACAERM O=C([O-])[C@H]1OC[C@@H]2CC[C@H]12 104709520 573205909 /nfs/dbraw/zinc/20/59/09/573205909.db2.gz NQFNPJIDGWWDNG-ZLUOBGJFSA-N -1 0 142.154 0.496 10 0 ACAERM CCn1ncc(O)c1C(=O)[O-] 258252274 573208574 /nfs/dbraw/zinc/20/85/74/573208574.db2.gz APIMHTIHYGXJAD-UHFFFAOYSA-N -1 0 156.141 0.307 10 0 ACAERM C[C@@]1(C(=O)[O-])CS1 104708291 573208621 /nfs/dbraw/zinc/20/86/21/573208621.db2.gz UXCIYFROPFBGDZ-BYPYZUCNSA-N -1 0 118.157 0.577 10 0 ACAERM CSc1ncc(C)n1CC(=O)[O-] 74280466 573208650 /nfs/dbraw/zinc/20/86/50/573208650.db2.gz PLSYUTCOUJRDLZ-UHFFFAOYSA-N -1 0 186.236 0.998 10 0 ACAERM C[C@]1(C(=O)[O-])CS1 104708289 573208671 /nfs/dbraw/zinc/20/86/71/573208671.db2.gz UXCIYFROPFBGDZ-SCSAIBSYSA-N -1 0 118.157 0.577 10 0 ACAERM C[C@H]1O[C@@H]1CC(=O)[O-] 115666346 573208817 /nfs/dbraw/zinc/20/88/17/573208817.db2.gz GQIWAJFJHVXXBY-QWWZWVQMSA-N -1 0 116.116 0.248 10 0 ACAERM COC[C@]1(C(=O)[O-])C[C@H](C)CO1 642876752 573208871 /nfs/dbraw/zinc/20/88/71/573208871.db2.gz RKKVLYSVRIXTCO-XPUUQOCRSA-N -1 0 174.196 0.513 10 0 ACAERM C[C@@H](SN=O)C(=O)[O-] 104708396 573208932 /nfs/dbraw/zinc/20/89/32/573208932.db2.gz IKORIHPKXTZVMJ-UWTATZPHSA-N -1 0 135.144 0.874 10 0 ACAERM COC/C(=C/C(=O)[O-])OC 104708335 573208939 /nfs/dbraw/zinc/20/89/39/573208939.db2.gz UYNVJRCQLVABJG-HYXAFXHYSA-N -1 0 146.142 0.248 10 0 ACAERM O=C([O-])[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32 104706889 573209227 /nfs/dbraw/zinc/20/92/27/573209227.db2.gz HUVFUOHAFNPPOE-BIVRFLNRSA-N -1 0 138.166 0.973 10 0 ACAERM O=C1CCn2cnc(C(=O)[O-])c2C1 257965483 573209305 /nfs/dbraw/zinc/20/93/05/573209305.db2.gz XYCACNAFYSORPQ-UHFFFAOYSA-N -1 0 180.163 0.097 10 0 ACAERM C[C@@H]1O[C@@H]1CC(=O)[O-] 115666343 573209327 /nfs/dbraw/zinc/20/93/27/573209327.db2.gz GQIWAJFJHVXXBY-IUYQGCFVSA-N -1 0 116.116 0.248 10 0 ACAERM C[C@H](CO)CCCC(=O)[O-] 104715544 573213255 /nfs/dbraw/zinc/21/32/55/573213255.db2.gz IUTYINVUSMFSCH-LURJTMIESA-N -1 0 146.186 0.870 10 0 ACAERM CCN(C=O)[C@H](C(=O)[O-])[C@]1(C)C[C@@H]1C 714648979 573213266 /nfs/dbraw/zinc/21/32/66/573213266.db2.gz XAPCYLDXEOCKCK-QXFUBDJGSA-N -1 0 199.250 0.964 10 0 ACAERM CCCO[C@](C)(O)C(=O)[O-] 104711928 573213283 /nfs/dbraw/zinc/21/32/83/573213283.db2.gz TYCSPGMXENLXPG-LURJTMIESA-N -1 0 148.158 0.206 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1C=CCO1 104713828 573213342 /nfs/dbraw/zinc/21/33/42/573213342.db2.gz TXFIPXMOSDXCGW-RITPCOANSA-N -1 0 142.154 0.662 10 0 ACAERM CCO[C@]12CC[C@H]1CO[C@@H]2C(=O)[O-] 238307110 573212549 /nfs/dbraw/zinc/21/25/49/573212549.db2.gz FHBJNQFCSIVKKA-LKEWCRSYSA-N -1 0 186.207 0.655 10 0 ACAERM Cc1noc([N-]c2cnn(C)c2)n1 235968237 573212570 /nfs/dbraw/zinc/21/25/70/573212570.db2.gz SPDXOUONRZCBHE-UHFFFAOYSA-N -1 0 179.183 0.855 10 0 ACAERM O=C([O-])C(=S)CS 104711748 573212622 /nfs/dbraw/zinc/21/26/22/573212622.db2.gz WCVXZAYTJKZYNN-UPHRSURJSA-N -1 0 136.197 0.772 10 0 ACAERM C[C@H](c1nncn1C)[C@@H](C)C(=O)[O-] 235536939 573212675 /nfs/dbraw/zinc/21/26/75/573212675.db2.gz RDUDILWEDKMZDR-NTSWFWBYSA-N -1 0 183.211 0.639 10 0 ACAERM CO[C@@H](C)OCC(=O)[O-] 104714031 573212920 /nfs/dbraw/zinc/21/29/20/573212920.db2.gz BCALRGSEFXBHHY-SCSAIBSYSA-N -1 0 134.131 0.080 10 0 ACAERM C[C@](O)(F)CC(=O)[O-] 104711893 573213059 /nfs/dbraw/zinc/21/30/59/573213059.db2.gz CPYUBYCMVKLDLV-SCSAIBSYSA-N -1 0 122.095 0.139 10 0 ACAERM CN(C)C(=O)c1cc(C(=O)[O-])cn1C 238314137 573213102 /nfs/dbraw/zinc/21/31/02/573213102.db2.gz DXOAODKOQHBFBW-UHFFFAOYSA-N -1 0 196.206 0.425 10 0 ACAERM O=C([O-])CCCCNO 104714113 573213110 /nfs/dbraw/zinc/21/31/10/573213110.db2.gz DNXYWMHPMZSMMI-UHFFFAOYSA-N -1 0 133.147 0.220 10 0 ACAERM C[C@H](C(=O)[O-])[C@]1(F)CC[N@H+](C)C1 257972044 573213183 /nfs/dbraw/zinc/21/31/83/573213183.db2.gz YTGRBRUUQAKGOJ-SVRRBLITSA-N -1 0 175.203 0.751 10 0 ACAERM C[C@H]1CN(C(=O)/C=C/C(=O)[O-])C[C@@H]1C 86010298 573225422 /nfs/dbraw/zinc/22/54/22/573225422.db2.gz DXFUNYOKIVGDFG-HENSLRDNSA-N -1 0 197.234 0.742 10 0 ACAERM Cc1[nH]c2n[nH]c(=O)c-2cc1C(=O)[O-] 104851224 573225479 /nfs/dbraw/zinc/22/54/79/573225479.db2.gz YKHCYDREXAWPEZ-UHFFFAOYSA-N -1 0 193.162 0.258 10 0 ACAERM CC1(C)[C@H](C(=O)[O-])CC(=O)N1C1CC1 259379500 573224862 /nfs/dbraw/zinc/22/48/62/573224862.db2.gz WBFJQQCEMYIESO-ZETCQYMHSA-N -1 0 197.234 0.861 10 0 ACAERM C[S@@](=O)C/C=C/C(=O)[O-] 104734924 573225008 /nfs/dbraw/zinc/22/50/08/573225008.db2.gz ZRDCUGLKASHSJO-HPOULIHZSA-N -1 0 148.183 0.006 10 0 ACAERM CC1=N[C@H](C)[C@H](C(=O)[O-])O1 104735195 573225358 /nfs/dbraw/zinc/22/53/58/573225358.db2.gz MFBNOTRAYLNTTP-NQXXGFSBSA-N -1 0 143.142 0.277 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc[n+]([O-])cc1 258599841 573225526 /nfs/dbraw/zinc/22/55/26/573225526.db2.gz UWMHLEWULYCYAZ-ZCFIWIBFSA-N -1 0 167.164 0.508 10 0 ACAERM CC(C)(C(=O)[O-])N(O)N=O 104736662 573225542 /nfs/dbraw/zinc/22/55/42/573225542.db2.gz JLRGMBUURDUWMO-UHFFFAOYSA-N -1 0 148.118 0.222 10 0 ACAERM CCOc1ncc(N)cc1C(=O)[O-] 115832392 573225583 /nfs/dbraw/zinc/22/55/83/573225583.db2.gz CWZFTADSLUKSKT-UHFFFAOYSA-N -1 0 182.179 0.761 10 0 ACAERM Cc1ccc(C(=O)[O-])c(C=O)n1 258599862 573225644 /nfs/dbraw/zinc/22/56/44/573225644.db2.gz UXBDXZMMZIKTMS-UHFFFAOYSA-N -1 0 165.148 0.901 10 0 ACAERM O=C([O-])CCC[C@@H]1COC(=O)C1 238632290 573225661 /nfs/dbraw/zinc/22/56/61/573225661.db2.gz YZSXZPGMNASCHF-LURJTMIESA-N -1 0 172.180 0.804 10 0 ACAERM O=C([O-])CCc1coc(CCCO)n1 257975639 573225875 /nfs/dbraw/zinc/22/58/75/573225875.db2.gz KKTGYEKJNAFKKH-UHFFFAOYSA-N -1 0 199.206 0.617 10 0 ACAERM COC(=O)O[C@H](C)C(=O)[O-] 104734963 573225908 /nfs/dbraw/zinc/22/59/08/573225908.db2.gz ATLGGISMGWOKFZ-GSVOUGTGSA-N -1 0 148.114 0.243 10 0 ACAERM O=Cc1coc(C(=O)[O-])n1 82838172 573226085 /nfs/dbraw/zinc/22/60/85/573226085.db2.gz YEPHYKPHPRDIHM-UHFFFAOYSA-N -1 0 141.082 0.185 10 0 ACAERM Nc1noc(C2CC2)c1C(=O)[O-] 258599666 573226146 /nfs/dbraw/zinc/22/61/46/573226146.db2.gz UTLCYKCTXZTWFW-UHFFFAOYSA-N -1 0 168.152 0.832 10 0 ACAERM O=C([O-])CC1(c2ccncc2)COC1 258598655 573226215 /nfs/dbraw/zinc/22/62/15/573226215.db2.gz ADYPDDJNKBIONP-UHFFFAOYSA-N -1 0 193.202 0.824 10 0 ACAERM O=C([O-])C1CCC1=O 104736906 573229874 /nfs/dbraw/zinc/22/98/74/573229874.db2.gz OKGTUJPKIQBSKI-UHFFFAOYSA-N -1 0 114.100 0.677 10 0 ACAERM C[C@H](C(=O)[O-])c1cc[n+]([O-])cc1 258599838 573229967 /nfs/dbraw/zinc/22/99/67/573229967.db2.gz UWMHLEWULYCYAZ-LURJTMIESA-N -1 0 167.164 0.508 10 0 ACAERM C[C@H](O)C(C)(C)N/C=C/C(=O)[O-] 235546942 573230066 /nfs/dbraw/zinc/23/00/66/573230066.db2.gz QYHIKWKRBKSETE-OVCGOVNKSA-N -1 0 173.212 0.334 10 0 ACAERM O=C([O-])c1ccn2c(CO)cnc2c1 258599442 573230237 /nfs/dbraw/zinc/23/02/37/573230237.db2.gz SIOVQLYOXJUKNW-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM CCc1cnc(C(N)=O)c(C(=O)[O-])c1 238322241 573230449 /nfs/dbraw/zinc/23/04/49/573230449.db2.gz UBXGEKYCKVWETG-UHFFFAOYSA-N -1 0 194.190 0.441 10 0 ACAERM C[C@H]1CN(C(=O)CC(=O)[O-])C[C@@H]1C 86017372 573230519 /nfs/dbraw/zinc/23/05/19/573230519.db2.gz QVZHPFUWNBIYGI-BQBZGAKWSA-N -1 0 185.223 0.576 10 0 ACAERM CO[C@@H](C)Cc1nc(C(=O)[O-])c[nH]1 129146605 573237249 /nfs/dbraw/zinc/23/72/49/573237249.db2.gz AUWRZPWWFDNVNI-YFKPBYRVSA-N -1 0 184.195 0.685 10 0 ACAERM CCOC(=O)[C@@H](C)n1cc([O-])cn1 259604105 573237296 /nfs/dbraw/zinc/23/72/96/573237296.db2.gz DBSQHTIVWSTZPA-ZCFIWIBFSA-N -1 0 184.195 0.713 10 0 ACAERM O=C([O-])C[C@H]1CCN(C2CC2)C(=O)O1 259389845 573237314 /nfs/dbraw/zinc/23/73/14/573237314.db2.gz QUWUSUCZJGDUSG-SSDOTTSWSA-N -1 0 199.206 0.834 10 0 ACAERM O=C([O-])c1cncnc1NCCCF 308528860 573237431 /nfs/dbraw/zinc/23/74/31/573237431.db2.gz JNPXYUDVQOUWHK-UHFFFAOYSA-N -1 0 199.185 0.946 10 0 ACAERM C[C@@H]1CC(=O)N(C/C=C/C(=O)[O-])C1=O 105028062 573237675 /nfs/dbraw/zinc/23/76/75/573237675.db2.gz RPQGUZOIPYWLKB-YRFDSLTASA-N -1 0 197.190 0.022 10 0 ACAERM CC(C)(C)[C@H](CC(=O)[O-])ON 258604076 573239288 /nfs/dbraw/zinc/23/92/88/573239288.db2.gz VDTWXCGVBRTSKD-YFKPBYRVSA-N -1 0 161.201 0.766 10 0 ACAERM COC[C@@H](C(=O)[O-])N1CC[C@@H](F)C1 689936059 573239314 /nfs/dbraw/zinc/23/93/14/573239314.db2.gz ONWOCXABIHVIPZ-RQJHMYQMSA-N -1 0 191.202 0.130 10 0 ACAERM CO[C@H](C)Cc1nc(C(=O)[O-])c[nH]1 129146845 573239515 /nfs/dbraw/zinc/23/95/15/573239515.db2.gz AUWRZPWWFDNVNI-RXMQYKEDSA-N -1 0 184.195 0.685 10 0 ACAERM N[C@](C(=O)[O-])(C(F)F)C1CC1 258488419 573239540 /nfs/dbraw/zinc/23/95/40/573239540.db2.gz JVJUNMDXRAXUGU-LURJTMIESA-N -1 0 165.139 0.444 10 0 ACAERM Cn1ncc(C(=O)[O-])c1-n1cccn1 116092156 573247095 /nfs/dbraw/zinc/24/70/95/573247095.db2.gz HLDCFLUQRBTNJX-UHFFFAOYSA-N -1 0 192.178 0.304 10 0 ACAERM CCc1c(C(=O)[O-])n[nH]c1OC 258609574 573247206 /nfs/dbraw/zinc/24/72/06/573247206.db2.gz VSHXSPWWNGPBEI-UHFFFAOYSA-N -1 0 170.168 0.679 10 0 ACAERM NO[C@H](CC(=O)[O-])C1CCC1 258609363 573247253 /nfs/dbraw/zinc/24/72/53/573247253.db2.gz VOVDLNJHINQTMJ-ZCFIWIBFSA-N -1 0 159.185 0.520 10 0 ACAERM N#C[N-]C(=O)[C@H](N)c1ccccc1 86075873 573247304 /nfs/dbraw/zinc/24/73/04/573247304.db2.gz MPCYJKUOQZUZIP-MRVPVSSYSA-N -1 0 175.191 0.284 10 0 ACAERM C=CC(=O)N(C)CCCCC(=O)[O-] 230453799 573247563 /nfs/dbraw/zinc/24/75/63/573247563.db2.gz OBFDDRFHIJFVOR-UHFFFAOYSA-N -1 0 185.223 0.886 10 0 ACAERM CN1C(=O)C=C(C(=O)[O-])CC1(C)C 238317191 573247564 /nfs/dbraw/zinc/24/75/64/573247564.db2.gz BLSPDGOHIGAFJR-UHFFFAOYSA-N -1 0 183.207 0.638 10 0 ACAERM CN1C(=O)C(C)(C)C[C@]1(C)C(=O)[O-] 238316764 573247670 /nfs/dbraw/zinc/24/76/70/573247670.db2.gz YKCKRNSBCJRVQR-SECBINFHSA-N -1 0 185.223 0.718 10 0 ACAERM COC(=O)C[C@@H](F)CC(=O)[O-] 258609413 573247686 /nfs/dbraw/zinc/24/76/86/573247686.db2.gz VPPRVALMGSLTOX-BYPYZUCNSA-N -1 0 164.132 0.362 10 0 ACAERM O=C([O-])CONC(=O)C1CC=CC1 82866016 573247689 /nfs/dbraw/zinc/24/76/89/573247689.db2.gz JIIYQYFCMQRZMI-UHFFFAOYSA-N -1 0 185.179 0.085 10 0 ACAERM CCc1c([O-])n(CC)c(=O)[nH]c1=O 116143283 573251698 /nfs/dbraw/zinc/25/16/98/573251698.db2.gz RXFDRTBMEIJQRH-YFKPBYRVSA-N -1 0 184.195 0.111 10 0 ACAERM C=C(C(=O)[O-])C(=O)NC(C)C 116168870 573251793 /nfs/dbraw/zinc/25/17/93/573251793.db2.gz DXIVHTXXCJWONS-UHFFFAOYSA-N -1 0 157.169 0.152 10 0 ACAERM Cc1cc(C)c(C(=O)[N-]C#N)c(=O)[nH]1 86077236 573252041 /nfs/dbraw/zinc/25/20/41/573252041.db2.gz HUPNOLUNUXGRGE-UHFFFAOYSA-N -1 0 191.190 0.203 10 0 ACAERM N#C[N-]C(=O)[C@H]1CCCCO1 86077667 573252049 /nfs/dbraw/zinc/25/20/49/573252049.db2.gz YZNLMDAZKYEUEO-ZCFIWIBFSA-N -1 0 154.169 0.153 10 0 ACAERM N#C[N-]C(=O)[C@@H]1CCCCO1 86077665 573252112 /nfs/dbraw/zinc/25/21/12/573252112.db2.gz YZNLMDAZKYEUEO-LURJTMIESA-N -1 0 154.169 0.153 10 0 ACAERM N#C[N-]C(=O)[C@H]1CCCOC1 86076959 573252200 /nfs/dbraw/zinc/25/22/00/573252200.db2.gz FQCSCEJQZZYVTD-LURJTMIESA-N -1 0 154.169 0.010 10 0 ACAERM N#C[N-]C(=O)CCC(F)(F)F 86076949 573252229 /nfs/dbraw/zinc/25/22/29/573252229.db2.gz CBQBBAKXINJZKA-UHFFFAOYSA-N -1 0 166.102 0.926 10 0 ACAERM CCC1=N[C@@H](CC(=O)[O-])CO1 257988642 573271203 /nfs/dbraw/zinc/27/12/03/573271203.db2.gz DJKGVXIANGFUPV-YFKPBYRVSA-N -1 0 157.169 0.668 10 0 ACAERM CCCN(C(=O)C(=O)C(=O)[O-])C1CC1 308535619 573271210 /nfs/dbraw/zinc/27/12/10/573271210.db2.gz SLBPXCFGDRCUTQ-UHFFFAOYSA-N -1 0 199.206 0.041 10 0 ACAERM Cc1nc(C(=O)[O-])c(CCO)s1 258617181 573271252 /nfs/dbraw/zinc/27/12/52/573271252.db2.gz OSIBXSHMGICTQW-UHFFFAOYSA-N -1 0 187.220 0.685 10 0 ACAERM O=C([O-])c1cn2c(CO)cccc2n1 105641932 573271298 /nfs/dbraw/zinc/27/12/98/573271298.db2.gz HIGRQQRSYVXOAI-UHFFFAOYSA-N -1 0 192.174 0.525 10 0 ACAERM Cn1cnnc1[C@H]1CC[C@H](C(=O)[O-])C1 236074509 573271448 /nfs/dbraw/zinc/27/14/48/573271448.db2.gz VXEYONZSZMNVQZ-BQBZGAKWSA-N -1 0 195.222 0.783 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1n1[n-]nnc1=N 716666459 573271563 /nfs/dbraw/zinc/27/15/63/573271563.db2.gz ZBZZXFNNVAMNSH-UCROKIRRSA-N -1 0 179.227 0.303 10 0 ACAERM Cn1cnnc1[C@@H]1CC[C@H](C(=O)[O-])C1 236073415 573271677 /nfs/dbraw/zinc/27/16/77/573271677.db2.gz VXEYONZSZMNVQZ-RQJHMYQMSA-N -1 0 195.222 0.783 10 0 ACAERM CCC[C@@H]1CN=C(C(=O)[O-])O1 258272763 573272384 /nfs/dbraw/zinc/27/23/84/573272384.db2.gz RBSQBMOWXOFUHF-RXMQYKEDSA-N -1 0 157.169 0.668 10 0 ACAERM C/C=C1/[C@@H](C(=O)[O-])[C@H]1COC 238329682 573272412 /nfs/dbraw/zinc/27/24/12/573272412.db2.gz YACCUGLKNUXYCX-FXWAVASWSA-N -1 0 156.181 0.910 10 0 ACAERM CN1CCc2scnc2[C@@H]1C(=O)[O-] 74238075 573271885 /nfs/dbraw/zinc/27/18/85/573271885.db2.gz RCZIUCCZIYNXLI-SSDOTTSWSA-N -1 0 198.247 0.757 10 0 ACAERM Cc1nn(C)cc1[C@](C)(O)CC(=O)[O-] 74238442 573271953 /nfs/dbraw/zinc/27/19/53/573271953.db2.gz VINSPICBNPBSPW-SECBINFHSA-N -1 0 198.222 0.411 10 0 ACAERM CC(C)[C@@H]1CN=C(C(=O)[O-])O1 258275370 573271970 /nfs/dbraw/zinc/27/19/70/573271970.db2.gz RDBYOSDGZWBBAF-YFKPBYRVSA-N -1 0 157.169 0.524 10 0 ACAERM Cc1cc(=O)n2c(c1C(=O)[O-])NCC2 105692913 573272084 /nfs/dbraw/zinc/27/20/84/573272084.db2.gz QATFNKSBSZOOLE-UHFFFAOYSA-N -1 0 194.190 0.280 10 0 ACAERM C[C@@H]1C[C@@H]1[C@H]1C[C@H]1n1[n-]nnc1=N 716666462 573272206 /nfs/dbraw/zinc/27/22/06/573272206.db2.gz ZBZZXFNNVAMNSH-XZBKPIIZSA-N -1 0 179.227 0.303 10 0 ACAERM Cc1nc(C)c([C@@](C)(O)CC(=O)[O-])o1 74236433 573272208 /nfs/dbraw/zinc/27/22/08/573272208.db2.gz AZEJGUPAZYFQOZ-VIFPVBQESA-N -1 0 199.206 0.974 10 0 ACAERM CNc1nn(-c2ccccc2)c(=O)[n-]1 238328607 573272274 /nfs/dbraw/zinc/27/22/74/573272274.db2.gz ZAJSJBWFKDQWPE-UHFFFAOYSA-N -1 0 190.206 0.602 10 0 ACAERM CC(=O)Nc1cc([O-])[nH]c(=O)c1 142455893 573273381 /nfs/dbraw/zinc/27/33/81/573273381.db2.gz FWNWCFSYSSICBU-UHFFFAOYSA-N -1 0 168.152 0.039 10 0 ACAERM COC[C@H](CC(=O)[O-])c1nnc(C)[nH]1 74236406 573273396 /nfs/dbraw/zinc/27/33/96/573273396.db2.gz YFEZIGMRDUFAQQ-LURJTMIESA-N -1 0 199.210 0.318 10 0 ACAERM Cc1c(CC(=O)[O-])nc2n1CCS2 74238098 573273423 /nfs/dbraw/zinc/27/34/23/573273423.db2.gz WXKHEKOJYIKNIJ-UHFFFAOYSA-N -1 0 198.247 0.924 10 0 ACAERM C[C@H]1C(=O)CC(=O)[C@H](C)C1C(=O)[O-] 105595690 573273700 /nfs/dbraw/zinc/27/37/00/573273700.db2.gz ADJIAFQSXRCQQH-WHFBIAKZSA-N -1 0 184.191 0.501 10 0 ACAERM Cn1cc(CN/C=C/C(=O)[O-])cn1 236071043 573273847 /nfs/dbraw/zinc/27/38/47/573273847.db2.gz DFNNBAGJEGDGPJ-NSCUHMNNSA-N -1 0 181.195 0.108 10 0 ACAERM Cn1cnnc1[C@H]1CC[C@@H](C(=O)[O-])C1 236074494 573273957 /nfs/dbraw/zinc/27/39/57/573273957.db2.gz VXEYONZSZMNVQZ-NKWVEPMBSA-N -1 0 195.222 0.783 10 0 ACAERM CC1=C(C)[C@H](C(=O)[O-])N(C)C1=O 238328649 573274181 /nfs/dbraw/zinc/27/41/81/573274181.db2.gz WSFKOMSKFFADCT-ZCFIWIBFSA-N -1 0 169.180 0.248 10 0 ACAERM CO[C@@H]1CC[C@](C)(C(=O)[O-])[C@@H](O)C1 238329436 573274202 /nfs/dbraw/zinc/27/42/02/573274202.db2.gz AWTNVEPNZZVTLU-FJXKBIBVSA-N -1 0 188.223 0.637 10 0 ACAERM CC(C)N1N=C([O-])C(CO)C1=O 257987303 573274402 /nfs/dbraw/zinc/27/44/02/573274402.db2.gz VUHYKPSOECQRHW-UHFFFAOYSA-N -1 0 172.184 0.368 10 0 ACAERM C=CC(=O)N[C@@H]1CCC[C@H]1C(=O)[O-] 82918640 573274452 /nfs/dbraw/zinc/27/44/52/573274452.db2.gz REIVIJWTORCQDM-RNFRBKRXSA-N -1 0 183.207 0.542 10 0 ACAERM O=C([O-])c1cnc(NCCCF)cn1 308535380 573274519 /nfs/dbraw/zinc/27/45/19/573274519.db2.gz LFXNZQJINIOUPJ-UHFFFAOYSA-N -1 0 199.185 0.946 10 0 ACAERM CC1C(=O)CC(C(=O)[O-])CC1=O 105587860 573274566 /nfs/dbraw/zinc/27/45/66/573274566.db2.gz ZEDAWQHEHOBOPT-UHFFFAOYSA-N -1 0 170.164 0.255 10 0 ACAERM C=CC(=O)N[C@H]1CCC[C@@H]1C(=O)[O-] 82918639 573274795 /nfs/dbraw/zinc/27/47/95/573274795.db2.gz REIVIJWTORCQDM-BQBZGAKWSA-N -1 0 183.207 0.542 10 0 ACAERM CC[C@@H]1COc2c(C(=O)[O-])noc2N1 74238589 573274826 /nfs/dbraw/zinc/27/48/26/573274826.db2.gz GUGDRUSLJJSMGT-SCSAIBSYSA-N -1 0 198.178 0.956 10 0 ACAERM O=C([O-])CCn1c2c([nH]c1=O)CCC2 74242544 573274832 /nfs/dbraw/zinc/27/48/32/573274832.db2.gz KTGWTMVDIHXQOI-UHFFFAOYSA-N -1 0 196.206 0.140 10 0 ACAERM CCC1=N[C@H](CC(=O)[O-])CO1 257988639 573274873 /nfs/dbraw/zinc/27/48/73/573274873.db2.gz DJKGVXIANGFUPV-RXMQYKEDSA-N -1 0 157.169 0.668 10 0 ACAERM CCn1[n-]c(C)c(CCO)c1=O 257991978 573276269 /nfs/dbraw/zinc/27/62/69/573276269.db2.gz WDJBNOOYRWVYJC-UHFFFAOYSA-N -1 0 170.212 0.452 10 0 ACAERM CCN(CC)c1nc(CC(=O)[O-])c[nH]1 74239909 573276402 /nfs/dbraw/zinc/27/64/02/573276402.db2.gz VQPOUAATENUFGX-UHFFFAOYSA-N -1 0 197.238 0.883 10 0 ACAERM C[C@@H](C(=O)[O-])n1cc(C2CC2)[nH]c1=O 74242697 573276479 /nfs/dbraw/zinc/27/64/79/573276479.db2.gz YSEKHQPLYPPYTH-YFKPBYRVSA-N -1 0 196.206 0.699 10 0 ACAERM CCc1cnnc(OC)c1C(=O)[O-] 257990625 573276520 /nfs/dbraw/zinc/27/65/20/573276520.db2.gz PNEHQAJZZSMCFW-UHFFFAOYSA-N -1 0 182.179 0.746 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@@H]1N1CCOC1=O 82919545 573276533 /nfs/dbraw/zinc/27/65/33/573276533.db2.gz XJCAUBNMEHVEHN-RQJHMYQMSA-N -1 0 199.206 0.692 10 0 ACAERM O=C([O-])Cc1cc([C@@H]2CCOC2)on1 74240602 573276625 /nfs/dbraw/zinc/27/66/25/573276625.db2.gz MCBHGEBPMPFJEW-ZCFIWIBFSA-N -1 0 197.190 0.806 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1N1CCNC1=O 82919551 573276785 /nfs/dbraw/zinc/27/67/85/573276785.db2.gz QPKGWLOSLXITII-RNFRBKRXSA-N -1 0 198.222 0.265 10 0 ACAERM Cn1ccc(NC/C=C/C(=O)[O-])n1 236079384 573276879 /nfs/dbraw/zinc/27/68/79/573276879.db2.gz SYXUURIWGOYPQK-NSCUHMNNSA-N -1 0 181.195 0.473 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1N1CCOC1=O 82919543 573276889 /nfs/dbraw/zinc/27/68/89/573276889.db2.gz XJCAUBNMEHVEHN-RNFRBKRXSA-N -1 0 199.206 0.692 10 0 ACAERM CCc1[n-]n(CCO)c(=O)c1C 116396545 573276955 /nfs/dbraw/zinc/27/69/55/573276955.db2.gz ZGQKNHLPGUGZQA-UHFFFAOYSA-N -1 0 170.212 0.452 10 0 ACAERM C=C(C)[C@H](C(=O)[O-])N(CC)C(C)=O 158919496 573291518 /nfs/dbraw/zinc/29/15/18/573291518.db2.gz UMRLGTFBFQCGEC-MRVPVSSYSA-N -1 0 185.223 0.884 10 0 ACAERM Cn1cc(N[C@H]2CC[C@H]2C(=O)[O-])cn1 236112561 573291702 /nfs/dbraw/zinc/29/17/02/573291702.db2.gz JDOFMMCIHHYDGH-SFYZADRCSA-N -1 0 195.222 0.695 10 0 ACAERM Cn1cc(N[C@@H]2CC[C@H]2C(=O)[O-])cn1 236112279 573291728 /nfs/dbraw/zinc/29/17/28/573291728.db2.gz JDOFMMCIHHYDGH-HTQZYQBOSA-N -1 0 195.222 0.695 10 0 ACAERM CO[C@@H]1C[C@H](C(=O)[O-])[C@@H](OC)O1 238335308 573291914 /nfs/dbraw/zinc/29/19/14/573291914.db2.gz WXPJWEUIUGPEQK-ZDLURKLDSA-N -1 0 176.168 0.053 10 0 ACAERM CCc1cncc(N)c1C(=O)[O-] 238325046 573291978 /nfs/dbraw/zinc/29/19/78/573291978.db2.gz SQMUCGYBXPGXLU-UHFFFAOYSA-N -1 0 166.180 0.924 10 0 ACAERM C=C(C)[C@H](C(=O)[O-])N(C=O)CC 158920314 573292081 /nfs/dbraw/zinc/29/20/81/573292081.db2.gz AEQCCNADPQPGLS-SSDOTTSWSA-N -1 0 171.196 0.494 10 0 ACAERM Cc1ncc2c(CC(=O)[O-])c[nH]c2n1 74273291 573294432 /nfs/dbraw/zinc/29/44/32/573294432.db2.gz KCUDCOWXROSJKY-UHFFFAOYSA-N -1 0 191.190 0.893 10 0 ACAERM COC(=S)N1CCC[C@H]1C(=O)[O-] 238325646 573294464 /nfs/dbraw/zinc/29/44/64/573294464.db2.gz IZOGNNLIBOPLKH-YFKPBYRVSA-N -1 0 189.236 0.467 10 0 ACAERM C[C@H](CC(=O)[O-])SC1COC1 86194652 573294495 /nfs/dbraw/zinc/29/44/95/573294495.db2.gz ZUNUEFORPZQCKY-RXMQYKEDSA-N -1 0 176.237 0.982 10 0 ACAERM O=C([O-])/C=C/CSC1COC1 86194697 573294507 /nfs/dbraw/zinc/29/45/07/573294507.db2.gz VSECIACCQZHINF-OWOJBTEDSA-N -1 0 174.221 0.759 10 0 ACAERM O=C([O-])CCc1ncc2cc[nH]c2n1 74273521 573294529 /nfs/dbraw/zinc/29/45/29/573294529.db2.gz WKURJPHGGKQQTI-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM C[C@@H](CSC1COC1)C(=O)[O-] 86194714 573294643 /nfs/dbraw/zinc/29/46/43/573294643.db2.gz OZMSAKXBQMZKQC-YFKPBYRVSA-N -1 0 176.237 0.839 10 0 ACAERM O=C([O-])Cc1nccc2nccnc12 74276623 573294684 /nfs/dbraw/zinc/29/46/84/573294684.db2.gz GESJZXDQLJLDHZ-UHFFFAOYSA-N -1 0 189.174 0.652 10 0 ACAERM O=C([O-])CCc1nccc2nccn12 74273321 573294715 /nfs/dbraw/zinc/29/47/15/573294715.db2.gz SIKGTMXAUUXAFC-UHFFFAOYSA-N -1 0 191.190 0.747 10 0 ACAERM O=C([O-])c1cc(=O)[nH]nc1N1CCC1 259406714 573294742 /nfs/dbraw/zinc/29/47/42/573294742.db2.gz IREXOQREDWZFSS-UHFFFAOYSA-N -1 0 195.178 0.091 10 0 ACAERM C=C(C)[C@@H](C(=O)[O-])N(C=O)CC 158920173 573294784 /nfs/dbraw/zinc/29/47/84/573294784.db2.gz AEQCCNADPQPGLS-ZETCQYMHSA-N -1 0 171.196 0.494 10 0 ACAERM Cc1c(CC(=O)[O-])nc2ccncn12 74273333 573295607 /nfs/dbraw/zinc/29/56/07/573295607.db2.gz ZOQPBUHUQUJVMK-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM CN1NC2=C(C(=O)[O-])CCCC2C1=O 106098180 573295643 /nfs/dbraw/zinc/29/56/43/573295643.db2.gz GTUOIRHRSMWHOB-ZCFIWIBFSA-N -1 0 196.206 0.630 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)Nc1cc[nH]c1 258622780 573295685 /nfs/dbraw/zinc/29/56/85/573295685.db2.gz CBNKMXUSYSTPLN-RNFRBKRXSA-N -1 0 194.190 0.674 10 0 ACAERM Cn1cc(CC2(C(=O)[O-])CC2)nn1 236113564 573295778 /nfs/dbraw/zinc/29/57/78/573295778.db2.gz AAOUBYHKDBUHGC-UHFFFAOYSA-N -1 0 181.195 0.222 10 0 ACAERM O=C([O-])Cc1c[nH]c(-n2cccn2)c1 74273293 573295783 /nfs/dbraw/zinc/29/57/83/573295783.db2.gz CKRMEBIDUIBQGJ-UHFFFAOYSA-N -1 0 191.190 0.828 10 0 ACAERM CC1OC(CC(=O)[O-])=CC1=O 106071165 573295796 /nfs/dbraw/zinc/29/57/96/573295796.db2.gz DAUYCIWRIHOOMK-UHFFFAOYSA-N -1 0 156.137 0.921 10 0 ACAERM O=C([O-])C[C@@H]1COC(=O)N(C2CC2)C1 259071825 573296067 /nfs/dbraw/zinc/29/60/67/573296067.db2.gz BUSKKWZTMQFWBQ-LURJTMIESA-N -1 0 199.206 0.692 10 0 ACAERM O=C([O-])c1cncc(-n2ccnc2)c1 74276622 573296076 /nfs/dbraw/zinc/29/60/76/573296076.db2.gz AJTHFCJLQZGIFT-UHFFFAOYSA-N -1 0 189.174 0.966 10 0 ACAERM CNC(=O)c1c(O)cc(O)cc1O 238336471 573298239 /nfs/dbraw/zinc/29/82/39/573298239.db2.gz NRZVNEPHEOUJIJ-UHFFFAOYSA-N -1 0 183.163 0.163 10 0 ACAERM Cc1[nH]c(=O)n([C@H](C)C(=O)[O-])c1C 74284027 573298318 /nfs/dbraw/zinc/29/83/18/573298318.db2.gz RIXPGCSJAVZSMQ-ZCFIWIBFSA-N -1 0 184.195 0.439 10 0 ACAERM Cc1oncc1[C@@](C)(O)CC(=O)[O-] 74281955 573298372 /nfs/dbraw/zinc/29/83/72/573298372.db2.gz ARQAAHNZFXEGBM-QMMMGPOBSA-N -1 0 185.179 0.665 10 0 ACAERM CNC(=O)NC(C)(C)CCC(=O)[O-] 50196549 573298419 /nfs/dbraw/zinc/29/84/19/573298419.db2.gz DLPQOIHQNRIEPA-UHFFFAOYSA-N -1 0 188.227 0.559 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2oncc2c1 257998950 573298504 /nfs/dbraw/zinc/29/85/04/573298504.db2.gz GFWKYJLANVNCFY-MRVPVSSYSA-N -1 0 193.158 0.946 10 0 ACAERM O=C([O-])[C@]1(CF)CCCO1 223646398 573298522 /nfs/dbraw/zinc/29/85/22/573298522.db2.gz TVYHSZLPFDVLRZ-ZCFIWIBFSA-N -1 0 148.133 0.590 10 0 ACAERM CCCn1nncc1C1(C(=O)[O-])CC1 308542099 573298566 /nfs/dbraw/zinc/29/85/66/573298566.db2.gz OFBURFWWEKIHLI-UHFFFAOYSA-N -1 0 195.222 0.804 10 0 ACAERM Cc1n[nH]cc1[C@@](C)(O)CC(=O)[O-] 74284109 573298750 /nfs/dbraw/zinc/29/87/50/573298750.db2.gz SRFXMVCYELVMNW-QMMMGPOBSA-N -1 0 184.195 0.400 10 0 ACAERM O=C([O-])[C@]1(CF)CCCCO1 223647294 573298816 /nfs/dbraw/zinc/29/88/16/573298816.db2.gz CQSSUFZFSZLYHX-SSDOTTSWSA-N -1 0 162.160 0.980 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2oncc2c1 257998953 573298839 /nfs/dbraw/zinc/29/88/39/573298839.db2.gz GFWKYJLANVNCFY-QMMMGPOBSA-N -1 0 193.158 0.946 10 0 ACAERM Cc1ccc2nc(CC(=O)[O-])cn2n1 258625992 573298953 /nfs/dbraw/zinc/29/89/53/573298953.db2.gz QRBHGFDIQXVQBR-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM Cn1cc([C@](C)(O)CC(=O)[O-])cn1 74284103 573298974 /nfs/dbraw/zinc/29/89/74/573298974.db2.gz GOGMJSXZAZEDMM-MRVPVSSYSA-N -1 0 184.195 0.102 10 0 ACAERM Cc1cnc([C@@](C)(O)CC(=O)[O-])o1 74281961 573298981 /nfs/dbraw/zinc/29/89/81/573298981.db2.gz SWGSKVZECWIWDS-QMMMGPOBSA-N -1 0 185.179 0.665 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@@H]1COC(C)(C)O1 238335372 573299169 /nfs/dbraw/zinc/29/91/69/573299169.db2.gz VEAOCERMSUNHQU-NTSWFWBYSA-N -1 0 190.195 0.238 10 0 ACAERM Cc1cnc([C@](C)(O)CC(=O)[O-])o1 74281959 573299382 /nfs/dbraw/zinc/29/93/82/573299382.db2.gz SWGSKVZECWIWDS-MRVPVSSYSA-N -1 0 185.179 0.665 10 0 ACAERM CO[C@@H](C(=O)[O-])[C@H](O)C(C)C 238336860 573299417 /nfs/dbraw/zinc/29/94/17/573299417.db2.gz DFCATGCWIWLVTG-PHDIDXHHSA-N -1 0 162.185 0.103 10 0 ACAERM Cc1n[nH]cc1[C@](C)(O)CC(=O)[O-] 74284107 573299471 /nfs/dbraw/zinc/29/94/71/573299471.db2.gz SRFXMVCYELVMNW-MRVPVSSYSA-N -1 0 184.195 0.400 10 0 ACAERM CC(C)N1C[C@@H](C(=O)[O-])N(C)C1=O 116736262 573302182 /nfs/dbraw/zinc/30/21/82/573302182.db2.gz FOHRDIXJVZXSSM-LURJTMIESA-N -1 0 186.211 0.215 10 0 ACAERM Cc1cc([C@@H](O)CC(=O)[O-])nn1C 74284144 573302210 /nfs/dbraw/zinc/30/22/10/573302210.db2.gz TYBMVBILKCJWOL-ZETCQYMHSA-N -1 0 184.195 0.237 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](c2ccccn2)O1 259410144 573302250 /nfs/dbraw/zinc/30/22/50/573302250.db2.gz XUCDHMUESDFEFX-IONNQARKSA-N -1 0 195.174 0.580 10 0 ACAERM Cc1oncc1[C@](C)(O)CC(=O)[O-] 74281954 573302308 /nfs/dbraw/zinc/30/23/08/573302308.db2.gz ARQAAHNZFXEGBM-MRVPVSSYSA-N -1 0 185.179 0.665 10 0 ACAERM C[C@@](O)(CC(=O)[O-])c1ncns1 74278054 573302332 /nfs/dbraw/zinc/30/23/32/573302332.db2.gz GDAOXUJQGSUWDW-ZCFIWIBFSA-N -1 0 188.208 0.220 10 0 ACAERM C[C@](O)(CC(=O)[O-])c1cscn1 74279245 573302348 /nfs/dbraw/zinc/30/23/48/573302348.db2.gz UNSUKGICVVKWOO-ZETCQYMHSA-N -1 0 187.220 0.825 10 0 ACAERM Cc1nc(N)nc(CC(=O)[O-])c1C 74302543 573302612 /nfs/dbraw/zinc/30/26/12/573302612.db2.gz MXOCLANASURDPJ-UHFFFAOYSA-N -1 0 181.195 0.303 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2N=CO[C@H]2C1 257993400 573302616 /nfs/dbraw/zinc/30/26/16/573302616.db2.gz OGBRNFBXMSADKW-QYNIQEEDSA-N -1 0 169.180 0.667 10 0 ACAERM O=C([O-])C[C@@H]1CCc2c1[nH][nH]c2=O 74301181 573302645 /nfs/dbraw/zinc/30/26/45/573302645.db2.gz FDPIQGSTUUCGNB-BYPYZUCNSA-N -1 0 182.179 0.620 10 0 ACAERM O=C([O-])[C@@H]1CCC[C@H]1n1cnnc1 74302707 573302843 /nfs/dbraw/zinc/30/28/43/573302843.db2.gz SHQCLFCEZXGOSB-RNFRBKRXSA-N -1 0 181.195 0.704 10 0 ACAERM O=C([O-])[C@H]1CO[C@@H](c2ccccn2)O1 259410150 573302877 /nfs/dbraw/zinc/30/28/77/573302877.db2.gz XUCDHMUESDFEFX-VXNVDRBHSA-N -1 0 195.174 0.580 10 0 ACAERM Cc1onc2c1[C@@H](C(=O)[O-])CNC2 74301158 573302896 /nfs/dbraw/zinc/30/28/96/573302896.db2.gz ZCYFSVTXLWLGKW-YFKPBYRVSA-N -1 0 182.179 0.254 10 0 ACAERM O=C([O-])C1(Cc2cc[nH]c2)COC1 259078474 573303009 /nfs/dbraw/zinc/30/30/09/573303009.db2.gz HQSZDDYFZXQEIC-UHFFFAOYSA-N -1 0 181.191 0.658 10 0 ACAERM CN(CC(=O)[O-])c1cc[nH]c1 106622530 573303052 /nfs/dbraw/zinc/30/30/52/573303052.db2.gz PTZFWSMCYZNLMV-UHFFFAOYSA-N -1 0 154.169 0.536 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H]2N=CO[C@@H]2C1 257993398 573303283 /nfs/dbraw/zinc/30/32/83/573303283.db2.gz OGBRNFBXMSADKW-FSDSQADBSA-N -1 0 169.180 0.667 10 0 ACAERM COc1ccc([C@@H](O)C(=O)[O-])cc1N 238338862 573303337 /nfs/dbraw/zinc/30/33/37/573303337.db2.gz AMTXMCSSNVKHRK-MRVPVSSYSA-N -1 0 197.190 0.395 10 0 ACAERM Cc1nnc([C@@H](C)[C@H](C)C(=O)[O-])[nH]1 74299664 573303349 /nfs/dbraw/zinc/30/33/49/573303349.db2.gz NUWKALLJMUHLIF-WHFBIAKZSA-N -1 0 183.211 0.937 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]1n1cnnc1 74302704 573303454 /nfs/dbraw/zinc/30/34/54/573303454.db2.gz SHQCLFCEZXGOSB-NKWVEPMBSA-N -1 0 181.195 0.704 10 0 ACAERM CC(C)(C)c1nn[nH]c1CC(=O)[O-] 74299534 573303504 /nfs/dbraw/zinc/30/35/04/573303504.db2.gz BLFREKZOYWPSQD-UHFFFAOYSA-N -1 0 183.211 0.729 10 0 ACAERM Cc1cc(N)[nH]c1CC(=O)[O-] 106719739 573313252 /nfs/dbraw/zinc/31/32/52/573313252.db2.gz IIOHXZYLERVXDU-UHFFFAOYSA-N -1 0 154.169 0.532 10 0 ACAERM COC(=O)[C@H]1[N-]C(=S)S[C@@H]1C 238346065 573313619 /nfs/dbraw/zinc/31/36/19/573313619.db2.gz GVPYSBYAGXVVPQ-DMTCNVIQSA-N -1 0 191.277 0.538 10 0 ACAERM CC(C)(C)ONCC(=O)[O-] 117016980 573313729 /nfs/dbraw/zinc/31/37/29/573313729.db2.gz YQEFGOXLFHIBOU-UHFFFAOYSA-N -1 0 147.174 0.391 10 0 ACAERM CCc1ccc(=O)oc1C(=O)[O-] 238345734 573313761 /nfs/dbraw/zinc/31/37/61/573313761.db2.gz BKGHAABJYNGVHN-UHFFFAOYSA-N -1 0 168.148 0.900 10 0 ACAERM C[C@@H](C(=O)NCC(=O)[O-])C1=CCCC1 308546420 573313764 /nfs/dbraw/zinc/31/37/64/573313764.db2.gz VWVXEKLUABGPNQ-SSDOTTSWSA-N -1 0 197.234 0.934 10 0 ACAERM CNc1cnc(CC(=O)[O-])c(OC)c1 238345915 573313791 /nfs/dbraw/zinc/31/37/91/573313791.db2.gz IBGICWRFKZDGKE-UHFFFAOYSA-N -1 0 196.206 0.759 10 0 ACAERM CC(C)c1nc(O)c(CC(=O)[O-])[nH]1 106776432 573313811 /nfs/dbraw/zinc/31/38/11/573313811.db2.gz ROZUZVWLCBDPJL-UHFFFAOYSA-N -1 0 184.195 0.866 10 0 ACAERM O=C([O-])Cc1nccc2nccn12 74307630 573313873 /nfs/dbraw/zinc/31/38/73/573313873.db2.gz GIEFPEUAGOJHJN-UHFFFAOYSA-N -1 0 177.163 0.356 10 0 ACAERM O=C([O-])[C@H]1COC(=O)N1c1ccco1 258254672 573314579 /nfs/dbraw/zinc/31/45/79/573314579.db2.gz SZTLFZOZBNMBMA-RXMQYKEDSA-N -1 0 197.146 0.689 10 0 ACAERM CNc1nc(C)nc(C(=O)[O-])c1C 238348767 573314661 /nfs/dbraw/zinc/31/46/61/573314661.db2.gz BYLKVQPXSOTDAB-UHFFFAOYSA-N -1 0 181.195 0.833 10 0 ACAERM O=C([O-])C(=O)c1cccc2c1COC2 258001343 573314669 /nfs/dbraw/zinc/31/46/69/573314669.db2.gz GMPVHJMQUPUKMZ-UHFFFAOYSA-N -1 0 192.170 0.984 10 0 ACAERM O=C([O-])c1n[nH]c([C@@H]2CCCOC2)n1 258001183 573314745 /nfs/dbraw/zinc/31/47/45/573314745.db2.gz GIYRDFVXOKMGKE-RXMQYKEDSA-N -1 0 197.194 0.397 10 0 ACAERM Cc1nocc1[C@@H](O)CC(=O)[O-] 74310615 573314852 /nfs/dbraw/zinc/31/48/52/573314852.db2.gz GGLZUXGEVWVICK-LURJTMIESA-N -1 0 171.152 0.491 10 0 ACAERM Cc1nc([C@H](O)C(=O)[O-])cs1 74309737 573314902 /nfs/dbraw/zinc/31/49/02/573314902.db2.gz DMHCSRZVGBDJMS-YFKPBYRVSA-N -1 0 173.193 0.570 10 0 ACAERM Cc1nc([C@@H](O)C(=O)[O-])cs1 74309738 573314910 /nfs/dbraw/zinc/31/49/10/573314910.db2.gz DMHCSRZVGBDJMS-RXMQYKEDSA-N -1 0 173.193 0.570 10 0 ACAERM CC(C)[C@](O)(C(=O)[O-])c1cccn1C 106874192 573324239 /nfs/dbraw/zinc/32/42/39/573324239.db2.gz NSZYKVVGBGLQCM-SNVBAGLBSA-N -1 0 197.234 0.953 10 0 ACAERM Cn1cnc(C(C)(C)C(=O)[O-])c1 74334080 573324258 /nfs/dbraw/zinc/32/42/58/573324258.db2.gz CULJMISJWACEQW-UHFFFAOYSA-N -1 0 168.196 0.782 10 0 ACAERM O=C([O-])[C@@H]1CSC=CN1 258629585 573324387 /nfs/dbraw/zinc/32/43/87/573324387.db2.gz XPKGLLKADLFDLF-BYPYZUCNSA-N -1 0 145.183 0.247 10 0 ACAERM Nc1ncccc1-c1n[n-]c(=O)o1 259606627 573324389 /nfs/dbraw/zinc/32/43/89/573324389.db2.gz DIKOIKANTHTESB-UHFFFAOYSA-N -1 0 178.151 0.007 10 0 ACAERM O=C([O-])C[C@@H]1CCc2n[nH]cc21 74338340 573324416 /nfs/dbraw/zinc/32/44/16/573324416.db2.gz ZVKGSBDFILFJEX-YFKPBYRVSA-N -1 0 166.180 0.914 10 0 ACAERM CO[C@H]1C=C[C@H](CC(=O)[O-])CO1 238342189 573324464 /nfs/dbraw/zinc/32/44/64/573324464.db2.gz GTUDFXMNFRNOIZ-HTRCEHHLSA-N -1 0 172.180 0.636 10 0 ACAERM COc1cnc(C(=O)[O-])s1 117183718 573324540 /nfs/dbraw/zinc/32/45/40/573324540.db2.gz RXUJJNSDUMWPKU-UHFFFAOYSA-N -1 0 159.166 0.850 10 0 ACAERM O=C([O-])c1cnc2c(c1)OCC2 74339947 573324605 /nfs/dbraw/zinc/32/46/05/573324605.db2.gz ICSMLCOWRMZDLN-UHFFFAOYSA-N -1 0 165.148 0.715 10 0 ACAERM O=C([O-])C[C@H]1Cc2cnoc2C1 74336942 573324711 /nfs/dbraw/zinc/32/47/11/573324711.db2.gz XKSOJHOSOTVWTR-YFKPBYRVSA-N -1 0 167.164 0.864 10 0 ACAERM CC(C)N1C[C@@H]2[C@H](C(=O)[O-])[C@@H]2C1=O 259418199 573324728 /nfs/dbraw/zinc/32/47/28/573324728.db2.gz SODOETYVVHQFQX-XVMARJQXSA-N -1 0 183.207 0.184 10 0 ACAERM CCc1cc(CC(=O)[O-])ncn1 74338152 573324908 /nfs/dbraw/zinc/32/49/08/573324908.db2.gz JHQVSCCJGUHCOC-UHFFFAOYSA-N -1 0 166.180 0.666 10 0 ACAERM Nc1nccc(CCC(=O)[O-])n1 74336864 573324997 /nfs/dbraw/zinc/32/49/97/573324997.db2.gz NKLMPSFFKDSFPV-UHFFFAOYSA-N -1 0 167.168 0.076 10 0 ACAERM CC(C)(O)c1cc(C(=O)[O-])no1 117173995 573325016 /nfs/dbraw/zinc/32/50/16/573325016.db2.gz XSPDAFOGBPBPLI-UHFFFAOYSA-N -1 0 171.152 0.600 10 0 ACAERM C[C@H](CO)Oc1ccc(C(=O)[O-])nc1 308553518 573325162 /nfs/dbraw/zinc/32/51/62/573325162.db2.gz RAWVBPJPVLLGTC-ZCFIWIBFSA-N -1 0 197.190 0.539 10 0 ACAERM CC(C)[C@@](O)(C(=O)[O-])c1cccn1C 106874193 573325437 /nfs/dbraw/zinc/32/54/37/573325437.db2.gz NSZYKVVGBGLQCM-JTQLQIEISA-N -1 0 197.234 0.953 10 0 ACAERM CCC[C@@H]1NC(=O)NC(C)=C1C(=O)[O-] 106875241 573325545 /nfs/dbraw/zinc/32/55/45/573325545.db2.gz BPMFBKSJXUVNFG-LURJTMIESA-N -1 0 198.222 0.827 10 0 ACAERM CO[C@@H]1O[C@@H](C)CC[C@@H]1C(=O)[O-] 238344275 573325546 /nfs/dbraw/zinc/32/55/46/573325546.db2.gz UTCVYKZKMMGRPB-SHYZEUOFSA-N -1 0 174.196 0.859 10 0 ACAERM O=C([O-])C[C@@H]1Cc2c[nH]nc2C1 74338343 573325555 /nfs/dbraw/zinc/32/55/55/573325555.db2.gz SIJCTVKFHAUTTF-RXMQYKEDSA-N -1 0 166.180 0.599 10 0 ACAERM C[C@@H](CO)Oc1ccc(C(=O)[O-])nc1 308553510 573325676 /nfs/dbraw/zinc/32/56/76/573325676.db2.gz RAWVBPJPVLLGTC-LURJTMIESA-N -1 0 197.190 0.539 10 0 ACAERM CN1CC(C)(C)OC[C@H]1C(=O)[O-] 117150769 573325686 /nfs/dbraw/zinc/32/56/86/573325686.db2.gz VZBGRLPHMCTXFX-LURJTMIESA-N -1 0 173.212 0.180 10 0 ACAERM CCc1ccnc(CC(=O)[O-])n1 74338230 573325745 /nfs/dbraw/zinc/32/57/45/573325745.db2.gz BEBWNOVJGZMYJO-UHFFFAOYSA-N -1 0 166.180 0.666 10 0 ACAERM Cc1[nH][nH]c2cc(C(=O)[O-])nc1-2 74339904 573325764 /nfs/dbraw/zinc/32/57/64/573325764.db2.gz KDQHNMRSTLQDLO-UHFFFAOYSA-N -1 0 165.152 0.898 10 0 ACAERM [O-]c1cccc2c1no[n+]2[O-] 258629611 573325915 /nfs/dbraw/zinc/32/59/15/573325915.db2.gz XRASCYQSTCLQAC-UHFFFAOYSA-N -1 0 152.109 0.167 10 0 ACAERM CO[C@H]1C=C[C@@H](CC(=O)[O-])CO1 238343089 573325935 /nfs/dbraw/zinc/32/59/35/573325935.db2.gz GTUDFXMNFRNOIZ-POYBYMJQSA-N -1 0 172.180 0.636 10 0 ACAERM O=C([O-])C[C@@H]1Cc2cnoc2C1 74336940 573325979 /nfs/dbraw/zinc/32/59/79/573325979.db2.gz XKSOJHOSOTVWTR-RXMQYKEDSA-N -1 0 167.164 0.864 10 0 ACAERM O=C([O-])CC1(c2c[nH]cn2)CC1 74338191 573326162 /nfs/dbraw/zinc/32/61/62/573326162.db2.gz YMYVQPLJWNOXQN-UHFFFAOYSA-N -1 0 166.180 0.916 10 0 ACAERM O=C([O-])[C@@H](F)C1(O)CCCC1 86243502 573326164 /nfs/dbraw/zinc/32/61/64/573326164.db2.gz HSLWZMBAUQYKNT-RXMQYKEDSA-N -1 0 162.160 0.714 10 0 ACAERM COC(OC)/C(C)=C/C(=O)[O-] 238343355 573326169 /nfs/dbraw/zinc/32/61/69/573326169.db2.gz QXYFGGJHUJREHP-SNAWJCMRSA-N -1 0 160.169 0.636 10 0 ACAERM O=C([O-])C[C@@H]1Cc2cncn2C1 74338193 573326224 /nfs/dbraw/zinc/32/62/24/573326224.db2.gz DPVRWQRSHHVBRA-LURJTMIESA-N -1 0 166.180 0.530 10 0 ACAERM CCCO[C@@H](F)C(=O)[O-] 86241946 573326280 /nfs/dbraw/zinc/32/62/80/573326280.db2.gz XMCCDOFKULMXPK-SCSAIBSYSA-N -1 0 136.122 0.793 10 0 ACAERM O=C([O-])[C@H]1CSC=CN1 258629586 573326293 /nfs/dbraw/zinc/32/62/93/573326293.db2.gz XPKGLLKADLFDLF-SCSAIBSYSA-N -1 0 145.183 0.247 10 0 ACAERM Cc1cnc(CCC(=O)[O-])nn1 74336861 573326311 /nfs/dbraw/zinc/32/63/11/573326311.db2.gz ISJGYQPDABCXEU-UHFFFAOYSA-N -1 0 167.168 0.197 10 0 ACAERM C/C=C/CO[C@H](F)C(=O)[O-] 86242057 573326344 /nfs/dbraw/zinc/32/63/44/573326344.db2.gz HXEXENHXMOHZAG-HRJJCQLASA-N -1 0 148.133 0.959 10 0 ACAERM O=C([O-])C1(Cc2ccncc2)COC1 259082772 573326368 /nfs/dbraw/zinc/32/63/68/573326368.db2.gz IEKYYGRDYLAKDW-UHFFFAOYSA-N -1 0 193.202 0.725 10 0 ACAERM O=C([O-])[C@H](F)SCCO 86242409 573327110 /nfs/dbraw/zinc/32/71/10/573327110.db2.gz MHESDFBIADBLBS-GSVOUGTGSA-N -1 0 154.162 0.092 10 0 ACAERM O=C([O-])[C@@H](F)OC1CCC1 86242053 573326394 /nfs/dbraw/zinc/32/63/94/573326394.db2.gz QJXXABWEIKRDGI-YFKPBYRVSA-N -1 0 148.133 0.936 10 0 ACAERM O=C([O-])[C@@H](F)[C@@H](O)C1CC1 86243902 573326434 /nfs/dbraw/zinc/32/64/34/573326434.db2.gz FJWCEGMJTZNLNH-WHFBIAKZSA-N -1 0 148.133 0.180 10 0 ACAERM C[C@](O)(C1CC1)[C@@H](F)C(=O)[O-] 86243885 573326470 /nfs/dbraw/zinc/32/64/70/573326470.db2.gz DAPQPAYNRJAKME-FSPLSTOPSA-N -1 0 162.160 0.570 10 0 ACAERM Cc1c(C=O)c[nH]c1CC(=O)[O-] 74336886 573326481 /nfs/dbraw/zinc/32/64/81/573326481.db2.gz QSECHETUVQMYGB-UHFFFAOYSA-N -1 0 167.164 0.763 10 0 ACAERM COCCO[C@@H](F)C(=O)[O-] 86241692 573326505 /nfs/dbraw/zinc/32/65/05/573326505.db2.gz RFKLIYXHFJMWBJ-SCSAIBSYSA-N -1 0 152.121 0.030 10 0 ACAERM CC[C@H](O)[C@H](F)C(=O)[O-] 86243842 573326512 /nfs/dbraw/zinc/32/65/12/573326512.db2.gz NYRFUYVHKKVKKT-IMJSIDKUSA-N -1 0 136.122 0.180 10 0 ACAERM O=C([O-])[C@H](F)[C@]1(O)CCSC1 86243655 573326525 /nfs/dbraw/zinc/32/65/25/573326525.db2.gz MGNFISNGUXDZNP-NJGYIYPDSA-N -1 0 180.200 0.277 10 0 ACAERM O=C([O-])C[C@H]1Cc2c[nH]nc2C1 74338347 573326539 /nfs/dbraw/zinc/32/65/39/573326539.db2.gz SIJCTVKFHAUTTF-YFKPBYRVSA-N -1 0 166.180 0.599 10 0 ACAERM CC(C)[C@H](O)[C@H](F)C(=O)[O-] 86243389 573326567 /nfs/dbraw/zinc/32/65/67/573326567.db2.gz LTXOKFDYKWGEOC-WHFBIAKZSA-N -1 0 150.149 0.426 10 0 ACAERM O=C([O-])[C@H](F)O[C@@H]1CCOC1 86242101 573326580 /nfs/dbraw/zinc/32/65/80/573326580.db2.gz VCMNQSPZSULLQF-RFZPGFLSSA-N -1 0 164.132 0.172 10 0 ACAERM O=C([O-])[C@@H](F)C1=CCOCC1 258629569 573326685 /nfs/dbraw/zinc/32/66/85/573326685.db2.gz XOAUKSJHARDZCT-LURJTMIESA-N -1 0 160.144 0.756 10 0 ACAERM NC(=O)Nc1ccc(N)c(C(=O)[O-])c1 197302569 573326715 /nfs/dbraw/zinc/32/67/15/573326715.db2.gz PKFQMQDVVJXYBZ-UHFFFAOYSA-N -1 0 195.178 0.458 10 0 ACAERM O=C([O-])[C@@H](F)OC1CCOCC1 86242009 573326740 /nfs/dbraw/zinc/32/67/40/573326740.db2.gz VTWHQQZQVBMQQQ-LURJTMIESA-N -1 0 178.159 0.562 10 0 ACAERM O=C([O-])[C@@H](F)Oc1cccnc1 86242045 573326815 /nfs/dbraw/zinc/32/68/15/573326815.db2.gz IBLXYWAPFFBKAC-LURJTMIESA-N -1 0 171.127 0.841 10 0 ACAERM C/C=C/CO[C@@H](F)C(=O)[O-] 86242058 573326825 /nfs/dbraw/zinc/32/68/25/573326825.db2.gz HXEXENHXMOHZAG-WVSAJJKCSA-N -1 0 148.133 0.959 10 0 ACAERM O=C([O-])[C@H](O)CNc1cccc(F)c1 106876480 573326882 /nfs/dbraw/zinc/32/68/82/573326882.db2.gz VGYOQXWIAPIZGC-MRVPVSSYSA-N -1 0 199.181 0.683 10 0 ACAERM Cc1n[nH]c(S[C@@H](F)C(=O)[O-])n1 86242543 573326906 /nfs/dbraw/zinc/32/69/06/573326906.db2.gz VSSIXDCUZJCWKB-GSVOUGTGSA-N -1 0 191.187 0.585 10 0 ACAERM O=C([O-])C[C@H]1Cc2cncn2C1 74338198 573326965 /nfs/dbraw/zinc/32/69/65/573326965.db2.gz DPVRWQRSHHVBRA-ZCFIWIBFSA-N -1 0 166.180 0.530 10 0 ACAERM CC[C@H](O)[C@@H](F)C(=O)[O-] 86243844 573327021 /nfs/dbraw/zinc/32/70/21/573327021.db2.gz NYRFUYVHKKVKKT-IUYQGCFVSA-N -1 0 136.122 0.180 10 0 ACAERM Cn1cnnc1S[C@@H](F)C(=O)[O-] 86242241 573327033 /nfs/dbraw/zinc/32/70/33/573327033.db2.gz GTEDSSCIGFGYSV-GSVOUGTGSA-N -1 0 191.187 0.287 10 0 ACAERM C[C@](O)(C1CC1)[C@H](F)C(=O)[O-] 86243883 573327096 /nfs/dbraw/zinc/32/70/96/573327096.db2.gz DAPQPAYNRJAKME-VDTYLAMSSA-N -1 0 162.160 0.570 10 0 ACAERM O=C([O-])[C@H](F)OCC(F)(F)F 86241638 573328518 /nfs/dbraw/zinc/32/85/18/573328518.db2.gz JUKMLZRPRGKCMG-UWTATZPHSA-N -1 0 176.065 0.946 10 0 ACAERM O=C([O-])[C@H](F)O[C@H]1CCOC1 86242102 573328541 /nfs/dbraw/zinc/32/85/41/573328541.db2.gz VCMNQSPZSULLQF-CRCLSJGQSA-N -1 0 164.132 0.172 10 0 ACAERM O=C([O-])Cc1nc(Cl)co1 74341623 573328627 /nfs/dbraw/zinc/32/86/27/573328627.db2.gz PBSGDVABMGOBDG-UHFFFAOYSA-N -1 0 161.544 0.955 10 0 ACAERM Cc1n[nH]c(S[C@H](F)C(=O)[O-])n1 86242542 573328634 /nfs/dbraw/zinc/32/86/34/573328634.db2.gz VSSIXDCUZJCWKB-VKHMYHEASA-N -1 0 191.187 0.585 10 0 ACAERM CS[C@H](F)C(=O)[O-] 86242442 573328798 /nfs/dbraw/zinc/32/87/98/573328798.db2.gz AZIYZOIKQVDWJH-REOHCLBHSA-N -1 0 124.136 0.730 10 0 ACAERM O=C([O-])[C@@H](O)CNc1ccccc1F 106876470 573328935 /nfs/dbraw/zinc/32/89/35/573328935.db2.gz WWHABHPGORGKGP-QMMMGPOBSA-N -1 0 199.181 0.683 10 0 ACAERM CC[C@@H](O)[C@H](F)C(=O)[O-] 86243843 573328966 /nfs/dbraw/zinc/32/89/66/573328966.db2.gz NYRFUYVHKKVKKT-DMTCNVIQSA-N -1 0 136.122 0.180 10 0 ACAERM O=C([O-])[C@@H](F)[C@H](O)C1CC1 86243903 573329006 /nfs/dbraw/zinc/32/90/06/573329006.db2.gz FJWCEGMJTZNLNH-CRCLSJGQSA-N -1 0 148.133 0.180 10 0 ACAERM CCO[C@@H](F)C(=O)[O-] 86241650 573329019 /nfs/dbraw/zinc/32/90/19/573329019.db2.gz RDFFXADJAIOWHK-GSVOUGTGSA-N -1 0 122.095 0.403 10 0 ACAERM O=C([O-])[C@H](F)[C@@]1(O)C=CCC1 86243163 573329023 /nfs/dbraw/zinc/32/90/23/573329023.db2.gz YLGSNYLYQCQAFE-CAHLUQPWSA-N -1 0 160.144 0.490 10 0 ACAERM O=C([O-])[C@@H](F)[C@]1(O)C=CCC1 86243160 573329029 /nfs/dbraw/zinc/32/90/29/573329029.db2.gz YLGSNYLYQCQAFE-VDTYLAMSSA-N -1 0 160.144 0.490 10 0 ACAERM O=C([O-])[C@H](F)[C@]1(O)C=CCC1 86243162 573329087 /nfs/dbraw/zinc/32/90/87/573329087.db2.gz YLGSNYLYQCQAFE-FSPLSTOPSA-N -1 0 160.144 0.490 10 0 ACAERM C[C@@](O)(C1CC1)[C@@H](F)C(=O)[O-] 86243884 573329167 /nfs/dbraw/zinc/32/91/67/573329167.db2.gz DAPQPAYNRJAKME-CAHLUQPWSA-N -1 0 162.160 0.570 10 0 ACAERM O=C([O-])[C@H](F)Oc1cccnc1 86242046 573329229 /nfs/dbraw/zinc/32/92/29/573329229.db2.gz IBLXYWAPFFBKAC-ZCFIWIBFSA-N -1 0 171.127 0.841 10 0 ACAERM CC(C)N1C[C@@H]2[C@@H](C(=O)[O-])[C@@H]2C1=O 259418198 573329255 /nfs/dbraw/zinc/32/92/55/573329255.db2.gz SODOETYVVHQFQX-RRKCRQDMSA-N -1 0 183.207 0.184 10 0 ACAERM O=C([O-])[C@@H]1CN(C2CCCC2)C(=O)O1 106876515 573329340 /nfs/dbraw/zinc/32/93/40/573329340.db2.gz MUEDUGWSFKAUCX-ZETCQYMHSA-N -1 0 199.206 0.834 10 0 ACAERM CC(C)[C@H](O)[C@@H](F)C(=O)[O-] 86243391 573329361 /nfs/dbraw/zinc/32/93/61/573329361.db2.gz LTXOKFDYKWGEOC-UHNVWZDZSA-N -1 0 150.149 0.426 10 0 ACAERM CO[C@@](C)(CN/C=C\C(=O)[O-])C1CC1 308550301 573329391 /nfs/dbraw/zinc/32/93/91/573329391.db2.gz XGXJFAOBFJPDJT-OMMCCPJFSA-N -1 0 199.250 0.989 10 0 ACAERM O=C([O-])[C@H]1CN(C2CCCC2)C(=O)O1 106876513 573329402 /nfs/dbraw/zinc/32/94/02/573329402.db2.gz MUEDUGWSFKAUCX-SSDOTTSWSA-N -1 0 199.206 0.834 10 0 ACAERM CO[C@](C)(CN/C=C\C(=O)[O-])C1CC1 308550305 573329405 /nfs/dbraw/zinc/32/94/05/573329405.db2.gz XGXJFAOBFJPDJT-WWQCOOJYSA-N -1 0 199.250 0.989 10 0 ACAERM O=C([O-])[C@@H](O)c1cscn1 74342039 573329407 /nfs/dbraw/zinc/32/94/07/573329407.db2.gz IXVSNCMEKYIKBN-BYPYZUCNSA-N -1 0 159.166 0.261 10 0 ACAERM O=C([O-])[C@@H](F)SCCO 86242408 573329451 /nfs/dbraw/zinc/32/94/51/573329451.db2.gz MHESDFBIADBLBS-VKHMYHEASA-N -1 0 154.162 0.092 10 0 ACAERM O=C([O-])[C@@H](F)[C@@]1(O)CCSC1 86243654 573329459 /nfs/dbraw/zinc/32/94/59/573329459.db2.gz MGNFISNGUXDZNP-INEUFUBQSA-N -1 0 180.200 0.277 10 0 ACAERM COCCO[C@H](F)C(=O)[O-] 86241691 573329463 /nfs/dbraw/zinc/32/94/63/573329463.db2.gz RFKLIYXHFJMWBJ-BYPYZUCNSA-N -1 0 152.121 0.030 10 0 ACAERM CCc1[n-]n(CC)c(=O)c1CO 258003120 573329510 /nfs/dbraw/zinc/32/95/10/573329510.db2.gz QGIDYXGVOKCCBU-UHFFFAOYSA-N -1 0 170.212 0.663 10 0 ACAERM O=C([O-])[C@@H](F)O[C@@H]1CCOC1 86242099 573329558 /nfs/dbraw/zinc/32/95/58/573329558.db2.gz VCMNQSPZSULLQF-UHNVWZDZSA-N -1 0 164.132 0.172 10 0 ACAERM O=C([O-])[C@@H](F)Sc1nc[nH]n1 86242254 573329597 /nfs/dbraw/zinc/32/95/97/573329597.db2.gz WYNDYVNXSLTKBY-REOHCLBHSA-N -1 0 177.160 0.277 10 0 ACAERM O=C([O-])[C@@H](F)[C@@]1(O)C=CCC1 86243161 573329617 /nfs/dbraw/zinc/32/96/17/573329617.db2.gz YLGSNYLYQCQAFE-IYSWYEEDSA-N -1 0 160.144 0.490 10 0 ACAERM Cn1ccnc1S[C@H](F)C(=O)[O-] 86242244 573329642 /nfs/dbraw/zinc/32/96/42/573329642.db2.gz JMVJURJKXYIDQT-BYPYZUCNSA-N -1 0 190.199 0.892 10 0 ACAERM CO[C@](C)(CN/C=C/C(=O)[O-])C1CC1 308550298 573329675 /nfs/dbraw/zinc/32/96/75/573329675.db2.gz XGXJFAOBFJPDJT-BRAIEQGRSA-N -1 0 199.250 0.989 10 0 ACAERM O=C([O-])[C@H](F)Sc1ccncn1 86242661 573329676 /nfs/dbraw/zinc/32/96/76/573329676.db2.gz KFQYMWUZPLNENM-RXMQYKEDSA-N -1 0 188.183 0.949 10 0 ACAERM O=C([O-])[C@H](O)CNc1ccccc1F 106876472 573329693 /nfs/dbraw/zinc/32/96/93/573329693.db2.gz WWHABHPGORGKGP-MRVPVSSYSA-N -1 0 199.181 0.683 10 0 ACAERM Cc1nnc(S[C@H](F)C(=O)[O-])o1 86242574 573329830 /nfs/dbraw/zinc/32/98/30/573329830.db2.gz VIIOAKZXSBVHOT-VKHMYHEASA-N -1 0 192.171 0.850 10 0 ACAERM COc1coc(CC(=O)[O-])n1 74342389 573329843 /nfs/dbraw/zinc/32/98/43/573329843.db2.gz JJTCQIUVGGXUSQ-UHFFFAOYSA-N -1 0 157.125 0.310 10 0 ACAERM O=C([O-])[C@H](F)SC1COC1 86242819 573329851 /nfs/dbraw/zinc/32/98/51/573329851.db2.gz VUHJMHBWQYOSIB-SCSAIBSYSA-N -1 0 166.173 0.499 10 0 ACAERM O=C([O-])[C@@H](F)[C@]1(O)CCSC1 86243653 573329859 /nfs/dbraw/zinc/32/98/59/573329859.db2.gz MGNFISNGUXDZNP-XINAWCOVSA-N -1 0 180.200 0.277 10 0 ACAERM CN1CC(C)(C)OC[C@@H]1C(=O)[O-] 117150766 573329861 /nfs/dbraw/zinc/32/98/61/573329861.db2.gz VZBGRLPHMCTXFX-ZCFIWIBFSA-N -1 0 173.212 0.180 10 0 ACAERM Cn1cnnc1S[C@H](F)C(=O)[O-] 86242240 573329941 /nfs/dbraw/zinc/32/99/41/573329941.db2.gz GTEDSSCIGFGYSV-VKHMYHEASA-N -1 0 191.187 0.287 10 0 ACAERM O=C([O-])[C@H](F)OC1CCC1 86242054 573329960 /nfs/dbraw/zinc/32/99/60/573329960.db2.gz QJXXABWEIKRDGI-RXMQYKEDSA-N -1 0 148.133 0.936 10 0 ACAERM O=C([O-])[C@H](F)SCCCO 86242719 573330052 /nfs/dbraw/zinc/33/00/52/573330052.db2.gz VNDZPUFFORKEBC-SCSAIBSYSA-N -1 0 168.189 0.482 10 0 ACAERM Cc1nnc(S[C@@H](F)C(=O)[O-])o1 86242575 573330065 /nfs/dbraw/zinc/33/00/65/573330065.db2.gz VIIOAKZXSBVHOT-GSVOUGTGSA-N -1 0 192.171 0.850 10 0 ACAERM CC(C)[C@@H](O)[C@H](F)C(=O)[O-] 86243390 573330074 /nfs/dbraw/zinc/33/00/74/573330074.db2.gz LTXOKFDYKWGEOC-CRCLSJGQSA-N -1 0 150.149 0.426 10 0 ACAERM COc1cc(C(=O)[O-])c(N(C)C)nn1 259420555 573331196 /nfs/dbraw/zinc/33/11/96/573331196.db2.gz JQFSPPRJPXFVJX-UHFFFAOYSA-N -1 0 197.194 0.249 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@@H]1c1ccncn1 86245351 573331197 /nfs/dbraw/zinc/33/11/97/573331197.db2.gz OMSKQQOSHHOARV-SVRRBLITSA-N -1 0 194.190 0.639 10 0 ACAERM O=Cc1coc(CC(=O)[O-])c1 74342999 573331419 /nfs/dbraw/zinc/33/14/19/573331419.db2.gz CTJMGASTUCSOLB-UHFFFAOYSA-N -1 0 154.121 0.719 10 0 ACAERM CC(C)(C)[C@@H](O)[C@@H](F)C(=O)[O-] 86244041 573331422 /nfs/dbraw/zinc/33/14/22/573331422.db2.gz WVRCIYRMQSOZSA-UHNVWZDZSA-N -1 0 164.176 0.816 10 0 ACAERM COc1cc(C(=O)[O-])c(O)c(OC)n1 238359453 573331465 /nfs/dbraw/zinc/33/14/65/573331465.db2.gz FTFIQBMDULIRRP-UHFFFAOYSA-N -1 0 199.162 0.503 10 0 ACAERM CCc1n[nH]cc1CC(=O)[O-] 74342949 573331521 /nfs/dbraw/zinc/33/15/21/573331521.db2.gz RCERNEADCMMLAO-UHFFFAOYSA-N -1 0 154.169 0.599 10 0 ACAERM CNc1ncnc(C(=O)[O-])c1C 238358876 573331581 /nfs/dbraw/zinc/33/15/81/573331581.db2.gz ULYUBOVEKMLLMC-UHFFFAOYSA-N -1 0 167.168 0.525 10 0 ACAERM COc1cc(C(=O)[O-])c(O)cn1 238359505 573331655 /nfs/dbraw/zinc/33/16/55/573331655.db2.gz DQBIPFULAJBOSD-UHFFFAOYSA-N -1 0 169.136 0.494 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@H]1[C@@H]1CCOC1 86245381 573331677 /nfs/dbraw/zinc/33/16/77/573331677.db2.gz QZOBTVOFMZVEFJ-PRJMDXOYSA-N -1 0 186.207 0.513 10 0 ACAERM O=C([O-])[C@@H]1CCO[C@H]1[C@H]1CCOC1 86245382 573331744 /nfs/dbraw/zinc/33/17/44/573331744.db2.gz QZOBTVOFMZVEFJ-RNJXMRFFSA-N -1 0 186.207 0.513 10 0 ACAERM Cn1cncc1[C@@H]1OCC[C@H]1C(=O)[O-] 86245384 573331813 /nfs/dbraw/zinc/33/18/13/573331813.db2.gz MNBMUTWTUHLWNH-HTRCEHHLSA-N -1 0 196.206 0.582 10 0 ACAERM CC[C@H](CC(=O)[O-])c1nnn(C)n1 258632008 573331894 /nfs/dbraw/zinc/33/18/94/573331894.db2.gz REGGFPUGMUQSEM-RXMQYKEDSA-N -1 0 184.199 0.178 10 0 ACAERM Cn1cncc1[C@@H]1OCC[C@@H]1C(=O)[O-] 86245386 573334408 /nfs/dbraw/zinc/33/44/08/573334408.db2.gz MNBMUTWTUHLWNH-POYBYMJQSA-N -1 0 196.206 0.582 10 0 ACAERM O=c1[n-]nc([C@@H](O)c2ccccc2)o1 143502640 573334448 /nfs/dbraw/zinc/33/44/48/573334448.db2.gz KHFBMWMZRQZKIC-ZETCQYMHSA-N -1 0 192.174 0.445 10 0 ACAERM CCc1c(C(=O)[O-])nnn1[C@@H](C)CO 308560037 573334596 /nfs/dbraw/zinc/33/45/96/573334596.db2.gz VHWOBTGPJRZRHP-YFKPBYRVSA-N -1 0 199.210 0.092 10 0 ACAERM COc1cc(C(=O)CN)ccc1O 222672483 573334652 /nfs/dbraw/zinc/33/46/52/573334652.db2.gz FYNRSZWMMZSECJ-UHFFFAOYSA-N -1 0 181.191 0.542 10 0 ACAERM CC(C)n1nc(N)c(CC(=O)[O-])c1N 258006473 573334707 /nfs/dbraw/zinc/33/47/07/573334707.db2.gz XLCQBLBQCZYQRQ-UHFFFAOYSA-N -1 0 198.226 0.256 10 0 ACAERM CN1C(=O)[C@@H](C2CCC2)C[C@@H]1C(=O)[O-] 258006861 573337787 /nfs/dbraw/zinc/33/77/87/573337787.db2.gz GVNKPQCJXZBYQE-HTQZYQBOSA-N -1 0 197.234 0.718 10 0 ACAERM CCc1c(C(=O)[O-])nnn1[C@H](C)CO 308560036 573337945 /nfs/dbraw/zinc/33/79/45/573337945.db2.gz VHWOBTGPJRZRHP-RXMQYKEDSA-N -1 0 199.210 0.092 10 0 ACAERM Cc1cnc(C(=O)CCC(=O)[O-])nc1 132728692 573338372 /nfs/dbraw/zinc/33/83/72/573338372.db2.gz BRORTRBNGRPQJI-UHFFFAOYSA-N -1 0 194.190 0.833 10 0 ACAERM CCN(C)C(=O)/C(C)=C(\C)C(=O)[O-] 214431485 573342135 /nfs/dbraw/zinc/34/21/35/573342135.db2.gz VDRCPGPROITLOD-VOTSOKGWSA-N -1 0 185.223 0.886 10 0 ACAERM Nc1onc(CCC(=O)[O-])c1Cl 107073047 573342647 /nfs/dbraw/zinc/34/26/47/573342647.db2.gz HXPACTZUQDNAEQ-UHFFFAOYSA-N -1 0 190.586 0.927 10 0 ACAERM COC(=O)C1(C(=O)[O-])CC2(CC2)C1 259609615 573342710 /nfs/dbraw/zinc/34/27/10/573342710.db2.gz DOYWUUUFVVEBKE-UHFFFAOYSA-N -1 0 184.191 0.804 10 0 ACAERM COc1cccc2c1[C@H](C(=O)[O-])NC2 238363001 573347137 /nfs/dbraw/zinc/34/71/37/573347137.db2.gz QTGYKUQSLGFWMS-SECBINFHSA-N -1 0 193.202 0.924 10 0 ACAERM [O-]c1cccc2nnoc12 107115304 573347235 /nfs/dbraw/zinc/34/72/35/573347235.db2.gz YNDCNLYIRQQEIU-UHFFFAOYSA-N -1 0 136.110 0.928 10 0 ACAERM CSc1nccc(NCC(=O)[O-])n1 238363375 573347248 /nfs/dbraw/zinc/34/72/48/573347248.db2.gz FCCUZNCKTCAERC-UHFFFAOYSA-N -1 0 199.235 0.695 10 0 ACAERM O=C([O-])CC(=O)NC1CC(C2CC2)C1 714679659 573347447 /nfs/dbraw/zinc/34/74/47/573347447.db2.gz XNZDEATUMPAGEX-UHFFFAOYSA-N -1 0 197.234 0.766 10 0 ACAERM Cc1cc(=O)n(-c2[nH]cnc2N)[n-]1 107097191 573347493 /nfs/dbraw/zinc/34/74/93/573347493.db2.gz OMSRBYNNWAYMBX-UHFFFAOYSA-N -1 0 179.183 0.192 10 0 ACAERM Cc1cc(=O)n(-c2cnc(N)[nH]2)[n-]1 107097186 573347682 /nfs/dbraw/zinc/34/76/82/573347682.db2.gz BKAWPNPVQQAJTR-UHFFFAOYSA-N -1 0 179.183 0.192 10 0 ACAERM O=c1cccc2o[n-]nc1-2 107115308 573348006 /nfs/dbraw/zinc/34/80/06/573348006.db2.gz ZGHQOXJBURDJRH-UHFFFAOYSA-N -1 0 136.110 0.928 10 0 ACAERM C[C@H]1CCCC[C@@]1(O)S(=O)(=O)[O-] 235568470 573348189 /nfs/dbraw/zinc/34/81/89/573348189.db2.gz SBVOJRDIMYXFGM-NKWVEPMBSA-N -1 0 194.252 0.773 10 0 ACAERM C[C@@H](NC(=O)CC(=O)[O-])c1ccoc1 308556991 573348205 /nfs/dbraw/zinc/34/82/05/573348205.db2.gz ZWHCXCPDPOTHHH-ZCFIWIBFSA-N -1 0 197.190 0.932 10 0 ACAERM CO[C@@H](C(=O)[O-])c1[nH]cnc1C 238365617 573348241 /nfs/dbraw/zinc/34/82/41/573348241.db2.gz WZBINGDRNDTUTM-ZCFIWIBFSA-N -1 0 170.168 0.490 10 0 ACAERM COC1=C(C(=O)[O-])OC(=O)[C@@H]1C 238366227 573348537 /nfs/dbraw/zinc/34/85/37/573348537.db2.gz ASGDQPYLSQHAIC-GSVOUGTGSA-N -1 0 172.136 0.122 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H](O)c1cncnc1 394079145 573357272 /nfs/dbraw/zinc/35/72/72/573357272.db2.gz XUUOACYKBLRDBK-HZGVNTEJSA-N -1 0 196.206 0.621 10 0 ACAERM CC(C)(CO)CO[P@@H](=O)[O-] 117654830 573357295 /nfs/dbraw/zinc/35/72/95/573357295.db2.gz CVJWIECCUPFBQK-UHFFFAOYSA-N -1 0 168.129 0.404 10 0 ACAERM C[C@H](C(=O)[O-])[C@H](C)n1cncn1 86295611 573357417 /nfs/dbraw/zinc/35/74/17/573357417.db2.gz KRKFKIYZAQKMPW-WDSKDSINSA-N -1 0 169.184 0.560 10 0 ACAERM COC(=O)c1onc(C)c1C(=O)[O-] 238369158 573357619 /nfs/dbraw/zinc/35/76/19/573357619.db2.gz IAGUUYJJCCCQEW-UHFFFAOYSA-N -1 0 185.135 0.468 10 0 ACAERM O=C([O-])[C@H]1CCn2nccc2N1 107121066 573361605 /nfs/dbraw/zinc/36/16/05/573361605.db2.gz AKIZVPOCXLMBII-RXMQYKEDSA-N -1 0 167.168 0.152 10 0 ACAERM CC(C)n1cnc(CC(=O)[O-])n1 107121859 573361617 /nfs/dbraw/zinc/36/16/17/573361617.db2.gz RUNBCUWIVWWBMN-UHFFFAOYSA-N -1 0 169.184 0.486 10 0 ACAERM CC1=N[C@H](C(=O)[O-])[C@@H](C2CC2)O1 258007715 573361840 /nfs/dbraw/zinc/36/18/40/573361840.db2.gz FEYMMLQDLXAAAV-NKWVEPMBSA-N -1 0 169.180 0.667 10 0 ACAERM O=C([O-])C1=N[C@H](C2CCC2)CO1 258007799 573361930 /nfs/dbraw/zinc/36/19/30/573361930.db2.gz FGSHHDREPYIJEY-LURJTMIESA-N -1 0 169.180 0.668 10 0 ACAERM CNC(=S)N1CCC[C@H]1C(=O)[O-] 238361135 573361952 /nfs/dbraw/zinc/36/19/52/573361952.db2.gz ZURLSWKLQOQXKR-YFKPBYRVSA-N -1 0 188.252 0.040 10 0 ACAERM COC(=O)[C@@H]1[C@H](C(=O)[O-])C1(F)F 238361593 573361966 /nfs/dbraw/zinc/36/19/66/573361966.db2.gz UIKKWRFOYJLALR-GBXIJSLDSA-N -1 0 180.106 0.125 10 0 ACAERM O=C([O-])C[C@@H]1COC(C2CC2)=N1 258297892 573362158 /nfs/dbraw/zinc/36/21/58/573362158.db2.gz SIUGGTXEZCJDSB-ZCFIWIBFSA-N -1 0 169.180 0.668 10 0 ACAERM COc1ncc(C(=O)[O-])n1C1CC1 107128669 573365992 /nfs/dbraw/zinc/36/59/92/573365992.db2.gz DMKQVFZWDXJAFM-UHFFFAOYSA-N -1 0 182.179 0.925 10 0 ACAERM CC(C)(C)[C@H]1CN=C(C(=O)[O-])O1 258313190 573366005 /nfs/dbraw/zinc/36/60/05/573366005.db2.gz TWPMGUNPWNTKGN-RXMQYKEDSA-N -1 0 171.196 0.914 10 0 ACAERM CNc1n[n-]c(=NC(=O)OC)s1 238360893 573366136 /nfs/dbraw/zinc/36/61/36/573366136.db2.gz OVAABJTUTCECNV-UHFFFAOYSA-N -1 0 188.212 0.758 10 0 ACAERM O=C([O-])[C@@H]1CCCN1c1cn[nH]c1 107128065 573366155 /nfs/dbraw/zinc/36/61/55/573366155.db2.gz UGETXBXSCNHULD-ZETCQYMHSA-N -1 0 181.195 0.463 10 0 ACAERM O=C([O-])C1=CNC(=C2N=CC=N2)C=C1 132948389 573366194 /nfs/dbraw/zinc/36/61/94/573366194.db2.gz TZFVQWTVVFEHEL-UHFFFAOYSA-N -1 0 189.174 0.439 10 0 ACAERM COc1cc(C(=O)[O-])n(C)c(=O)c1 238361413 573366447 /nfs/dbraw/zinc/36/64/47/573366447.db2.gz RYFABALCQHPBIM-UHFFFAOYSA-N -1 0 183.163 0.092 10 0 ACAERM CCCN1C(=O)OC[C@]1(C)C(=O)[O-] 258313315 573366532 /nfs/dbraw/zinc/36/65/32/573366532.db2.gz TYGMFZAJTWTVDW-MRVPVSSYSA-N -1 0 187.195 0.692 10 0 ACAERM C=CC[S@@](=O)[C@@H](CC)C(=O)[O-] 150332984 573366534 /nfs/dbraw/zinc/36/65/34/573366534.db2.gz GVCBVOUOXCIEBJ-KGFZYKRKSA-N -1 0 176.237 0.784 10 0 ACAERM CC(C)[C@@H](CC(=O)[O-])ON 258492847 573366537 /nfs/dbraw/zinc/36/65/37/573366537.db2.gz KJHNRCPFMWZSNV-RXMQYKEDSA-N -1 0 147.174 0.376 10 0 ACAERM O=C1C[C@@]2(C(=O)[O-])CCCC[C@H]2N1 107129215 573366543 /nfs/dbraw/zinc/36/65/43/573366543.db2.gz RLMDDKLJTIBXGL-MUWHJKNJSA-N -1 0 183.207 0.520 10 0 ACAERM CC(=O)c1cnn(C[C@@H](C)C(=O)[O-])c1 308564591 573366574 /nfs/dbraw/zinc/36/65/74/573366574.db2.gz XSZJLWOPNLKVSR-ZCFIWIBFSA-N -1 0 196.206 0.806 10 0 ACAERM CCOCc1cnc(C(=O)[O-])n1C 258317713 573366632 /nfs/dbraw/zinc/36/66/32/573366632.db2.gz WESFUTVZBHCPQZ-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM O=C1CC[C@]2(C(=O)[O-])CCC[C@@H]2N1 107129243 573366699 /nfs/dbraw/zinc/36/66/99/573366699.db2.gz QGWCGWAMHHUYIG-IMTBSYHQSA-N -1 0 183.207 0.520 10 0 ACAERM Cn1cc2c(n1)C[C@H](C(=O)[O-])CC2 107127363 573366714 /nfs/dbraw/zinc/36/67/14/573366714.db2.gz FDGSKPGCJUQLLO-ZCFIWIBFSA-N -1 0 180.207 0.610 10 0 ACAERM O=C1C[C@]2(C(=O)[O-])CCCC[C@@H]2N1 107129224 573366720 /nfs/dbraw/zinc/36/67/20/573366720.db2.gz RLMDDKLJTIBXGL-IMTBSYHQSA-N -1 0 183.207 0.520 10 0 ACAERM COCc1[nH]c(=O)ncc1C(=O)[O-] 107130027 573369941 /nfs/dbraw/zinc/36/99/41/573369941.db2.gz PEXHYPUEMZITTP-UHFFFAOYSA-N -1 0 184.151 0.027 10 0 ACAERM O=C([O-])[C@H]1CSCC12OCCO2 107134343 573369973 /nfs/dbraw/zinc/36/99/73/573369973.db2.gz GQOSAGOHVFATAS-RXMQYKEDSA-N -1 0 190.220 0.177 10 0 ACAERM C[C@@H]1C=C[C@@H](CC(=O)[O-])O1 214792101 573370057 /nfs/dbraw/zinc/37/00/57/573370057.db2.gz HBHQEAXKXCLMPF-RITPCOANSA-N -1 0 142.154 0.805 10 0 ACAERM CC(C)(O)C[C@]1(C(=O)[O-])CCOC1 86341126 573370107 /nfs/dbraw/zinc/37/01/07/573370107.db2.gz UHGLGSPWLAEYCT-SECBINFHSA-N -1 0 188.223 0.639 10 0 ACAERM COc1c(C)c(N)cc(C(=O)[O-])c1O 214870472 573370164 /nfs/dbraw/zinc/37/01/64/573370164.db2.gz SFPLCMXJPWTXCF-UHFFFAOYSA-N -1 0 197.190 0.990 10 0 ACAERM C[C@H](O)C[C@@]1(C(=O)[O-])CCOC1 86340878 573370306 /nfs/dbraw/zinc/37/03/06/573370306.db2.gz GDQSPMUPOCNCMA-XPUUQOCRSA-N -1 0 174.196 0.249 10 0 ACAERM CCC[C@@H](CCO)C(=O)[O-] 86339027 573370347 /nfs/dbraw/zinc/37/03/47/573370347.db2.gz FHVOOVXMQQSWHV-LURJTMIESA-N -1 0 146.186 0.870 10 0 ACAERM C[C@@H](O)C[C@]1(C(=O)[O-])CCOC1 86340876 573370407 /nfs/dbraw/zinc/37/04/07/573370407.db2.gz GDQSPMUPOCNCMA-HTRCEHHLSA-N -1 0 174.196 0.249 10 0 ACAERM CC/C=C/C(=O)OCC(=O)[N-]OC 308367141 573370504 /nfs/dbraw/zinc/37/05/04/573370504.db2.gz OONQIXKRLHBYEB-SNAWJCMRSA-N -1 0 187.195 0.173 10 0 ACAERM COC(=O)C1=CCC[C@]1(C)C(=O)[O-] 238380395 573370536 /nfs/dbraw/zinc/37/05/36/573370536.db2.gz DUGLTHZXWPOJBT-VIFPVBQESA-N -1 0 184.191 0.971 10 0 ACAERM O=C([O-])Cc1ccc2c(c1)C(=O)NC2 107134841 573370603 /nfs/dbraw/zinc/37/06/03/573370603.db2.gz LJWLYDPVYKSMDG-UHFFFAOYSA-N -1 0 191.186 0.557 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H]1CCC[C@@H]1O 86338103 573370609 /nfs/dbraw/zinc/37/06/09/573370609.db2.gz CLOHGEMHJFWEKL-ACZMJKKPSA-N -1 0 158.197 0.868 10 0 ACAERM O=C([O-])[C@@]1([C@@H]2CCOC2)CCOC1 86340895 573370677 /nfs/dbraw/zinc/37/06/77/573370677.db2.gz CTHRVWLUODHKHC-APPZFPTMSA-N -1 0 186.207 0.514 10 0 ACAERM CC(C)[C@@H](CCO)C(=O)[O-] 86339251 573370711 /nfs/dbraw/zinc/37/07/11/573370711.db2.gz YURBRVKHPSETAL-ZCFIWIBFSA-N -1 0 146.186 0.726 10 0 ACAERM COc1c(N)cc(C)c(C(=O)[O-])c1O 214870754 573371019 /nfs/dbraw/zinc/37/10/19/573371019.db2.gz UAUDFUZBHOCJIT-UHFFFAOYSA-N -1 0 197.190 0.990 10 0 ACAERM C[C@H]1CCCC[C@]1(O)S(=O)(=O)[O-] 235576984 573371039 /nfs/dbraw/zinc/37/10/39/573371039.db2.gz SBVOJRDIMYXFGM-BQBZGAKWSA-N -1 0 194.252 0.773 10 0 ACAERM CSc1ncnc(N)c1C(=O)[O-] 107130853 573371110 /nfs/dbraw/zinc/37/11/10/573371110.db2.gz IWDKLMYWHBPOIJ-UHFFFAOYSA-N -1 0 185.208 0.479 10 0 ACAERM CC(C)CON[C@H](C)C(=O)[O-] 133117117 573371126 /nfs/dbraw/zinc/37/11/26/573371126.db2.gz XIUKYWUCFNLOTO-ZCFIWIBFSA-N -1 0 161.201 0.637 10 0 ACAERM COC(=O)C(C)(C)n1cc([O-])cn1 259610185 573371148 /nfs/dbraw/zinc/37/11/48/573371148.db2.gz DTBKBBDINBAKRH-UHFFFAOYSA-N -1 0 184.195 0.497 10 0 ACAERM C[C@H](O)CC1(C(=O)[O-])CCOCC1 86341155 573371214 /nfs/dbraw/zinc/37/12/14/573371214.db2.gz LPUKEFNDNNKYKR-ZETCQYMHSA-N -1 0 188.223 0.639 10 0 ACAERM CCOC[C@@H](O)CCC(=O)[O-] 86337407 573371241 /nfs/dbraw/zinc/37/12/41/573371241.db2.gz OQHBPBHIQDNYOJ-LURJTMIESA-N -1 0 162.185 0.249 10 0 ACAERM C[C@H](O)C[C@]1(C(=O)[O-])CCOC1 86340874 573371409 /nfs/dbraw/zinc/37/14/09/573371409.db2.gz GDQSPMUPOCNCMA-POYBYMJQSA-N -1 0 174.196 0.249 10 0 ACAERM CC(C)[C@H](CCO)C(=O)[O-] 86339253 573371455 /nfs/dbraw/zinc/37/14/55/573371455.db2.gz YURBRVKHPSETAL-LURJTMIESA-N -1 0 146.186 0.726 10 0 ACAERM CC(C)(O)C[C@@]1(C(=O)[O-])CCOC1 86341128 573371469 /nfs/dbraw/zinc/37/14/69/573371469.db2.gz UHGLGSPWLAEYCT-VIFPVBQESA-N -1 0 188.223 0.639 10 0 ACAERM COc1ccn2ncc([O-])c2n1 238369567 573371510 /nfs/dbraw/zinc/37/15/10/573371510.db2.gz APUJJLBQYCVQDA-UHFFFAOYSA-N -1 0 165.152 0.444 10 0 ACAERM COC(=O)C1(C(=O)[O-])[C@H](C)[C@H]1C 238372600 573379033 /nfs/dbraw/zinc/37/90/33/573379033.db2.gz CRLUIIFLQKFSHN-RFZPGFLSSA-N -1 0 172.180 0.516 10 0 ACAERM CO[C@@H](CC(=O)[O-])C1CC1 107157107 573379165 /nfs/dbraw/zinc/37/91/65/573379165.db2.gz FUFJVRUCYBOPHF-LURJTMIESA-N -1 0 144.170 0.886 10 0 ACAERM CSc1nc(C)nc(N)c1C(=O)[O-] 107142310 573379256 /nfs/dbraw/zinc/37/92/56/573379256.db2.gz XOSBDEMMAFSGRM-UHFFFAOYSA-N -1 0 199.235 0.787 10 0 ACAERM CC[C@H](NC(=O)c1ccno1)C(=O)[O-] 35409701 573379272 /nfs/dbraw/zinc/37/92/72/573379272.db2.gz PYCTYEKTVQKJAF-YFKPBYRVSA-N -1 0 198.178 0.268 10 0 ACAERM COC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@H]21 238372517 573379561 /nfs/dbraw/zinc/37/95/61/573379561.db2.gz XVUNGUSANQHOMK-BNHYGAARSA-N -1 0 182.175 0.292 10 0 ACAERM COC(=O)c1cc(O)ccc1C(=O)[O-] 238373238 573379566 /nfs/dbraw/zinc/37/95/66/573379566.db2.gz AUHULPOJNNYHTG-UHFFFAOYSA-N -1 0 196.158 0.877 10 0 ACAERM CO[C@H]1OCCC[C@@H]1C(=O)[O-] 238373483 573379630 /nfs/dbraw/zinc/37/96/30/573379630.db2.gz QAJXYABBNHCBIH-VDTYLAMSSA-N -1 0 160.169 0.470 10 0 ACAERM C[C@H](C[S@](=O)C(F)F)C(=O)[O-] 83052083 573379846 /nfs/dbraw/zinc/37/98/46/573379846.db2.gz YXRDLINLMOBZBJ-HOKCGOGBSA-N -1 0 186.179 0.678 10 0 ACAERM O=C([O-])c1cnc2c(=O)[nH]oc2c1 258017926 573379911 /nfs/dbraw/zinc/37/99/11/573379911.db2.gz NUSUBRMFTPYMBF-UHFFFAOYSA-N -1 0 180.119 0.214 10 0 ACAERM CC[C@@H](NC(=O)c1ccno1)C(=O)[O-] 35409702 573380103 /nfs/dbraw/zinc/38/01/03/573380103.db2.gz PYCTYEKTVQKJAF-RXMQYKEDSA-N -1 0 198.178 0.268 10 0 ACAERM COCCONC(=O)C[C@H]1C[C@@H]1C 308378217 573380108 /nfs/dbraw/zinc/38/01/08/573380108.db2.gz TXACEUXRYSJCBD-JGVFFNPUSA-N -1 0 187.239 0.727 10 0 ACAERM COc1cnc2c([O-])coc2c1 238372541 573380217 /nfs/dbraw/zinc/38/02/17/573380217.db2.gz LTVZFCPCLYORNM-UHFFFAOYSA-N -1 0 165.148 0.665 10 0 ACAERM O=C([O-])[C@@H]1COc2c(O)cccc2N1 259432264 573384524 /nfs/dbraw/zinc/38/45/24/573384524.db2.gz KZLKGRGZVBUSAG-LURJTMIESA-N -1 0 195.174 0.650 10 0 ACAERM CC(C)CONC[C@@H](C)C(=O)[O-] 133176277 573384110 /nfs/dbraw/zinc/38/41/10/573384110.db2.gz NPXUKKBMGKCOKU-SSDOTTSWSA-N -1 0 175.228 0.884 10 0 ACAERM C[C@H](CN1C[C@H](F)[C@H](F)C1)C(=O)[O-] 714686589 573384126 /nfs/dbraw/zinc/38/41/26/573384126.db2.gz HFJPBZXTKLKJEQ-QYNIQEEDSA-N -1 0 193.193 0.699 10 0 ACAERM C[C@@H](C[S@@](=O)C(F)F)C(=O)[O-] 83052077 573384271 /nfs/dbraw/zinc/38/42/71/573384271.db2.gz YXRDLINLMOBZBJ-ZWWCSAPESA-N -1 0 186.179 0.678 10 0 ACAERM COc1cc(N)cc([C@@H](O)C(=O)[O-])c1 238376719 573386422 /nfs/dbraw/zinc/38/64/22/573386422.db2.gz UHJKPDGPRYNBCI-MRVPVSSYSA-N -1 0 197.190 0.395 10 0 ACAERM COCCONCCCC(=O)[O-] 133201599 573386525 /nfs/dbraw/zinc/38/65/25/573386525.db2.gz JWCUGMHKONRDII-UHFFFAOYSA-N -1 0 177.200 0.019 10 0 ACAERM CC(C)CONC[C@H](C)C(=O)[O-] 133176475 573386534 /nfs/dbraw/zinc/38/65/34/573386534.db2.gz NPXUKKBMGKCOKU-ZETCQYMHSA-N -1 0 175.228 0.884 10 0 ACAERM O=C([O-])CNOCC(F)(F)F 133183321 573385868 /nfs/dbraw/zinc/38/58/68/573385868.db2.gz CQVHPBIQKUUKFI-UHFFFAOYSA-N -1 0 173.090 0.155 10 0 ACAERM O=C([O-])CC(=O)NC[C@H]1CC1(F)F 717383759 573385943 /nfs/dbraw/zinc/38/59/43/573385943.db2.gz GJFCJGMLAYSDSV-SCSAIBSYSA-N -1 0 193.149 0.233 10 0 ACAERM O=c1ccc(Br)cn1[O-] 118066872 573385978 /nfs/dbraw/zinc/38/59/78/573385978.db2.gz TYSIOVAYSVFULC-UHFFFAOYSA-N -1 0 189.996 0.848 10 0 ACAERM CC(C)Oc1cnc(C(=O)[O-])nc1 258642041 573386117 /nfs/dbraw/zinc/38/61/17/573386117.db2.gz RZGGXJWOQNRRSK-UHFFFAOYSA-N -1 0 182.179 0.962 10 0 ACAERM O=C([O-])/C=C\N1C[C@H](F)[C@@H](F)C1 714685381 573386267 /nfs/dbraw/zinc/38/62/67/573386267.db2.gz BKKIWPSSBPKGKA-WKBLSSNGSA-N -1 0 177.150 0.577 10 0 ACAERM O=C([O-])C[C@@H]1C[C@]12CCOC2 107158598 573386315 /nfs/dbraw/zinc/38/63/15/573386315.db2.gz PXDCUJALMILOSQ-SVRRBLITSA-N -1 0 156.181 0.888 10 0 ACAERM COc1ccccc1-c1n[nH]c(=O)[n-]1 238377469 573386351 /nfs/dbraw/zinc/38/63/51/573386351.db2.gz JTAJVHQTIOBHTO-UHFFFAOYSA-N -1 0 191.190 0.774 10 0 ACAERM C[C@@H]1C(=O)N(CCC(=O)[O-])C(=O)[C@H]1C 118199789 573389031 /nfs/dbraw/zinc/38/90/31/573389031.db2.gz KFYQHCPOQIMOMF-WDSKDSINSA-N -1 0 199.206 0.102 10 0 ACAERM CO[C@H](C(=O)[O-])c1ccncc1 107161382 573389054 /nfs/dbraw/zinc/38/90/54/573389054.db2.gz SSMWKPQRHRMSKB-ZETCQYMHSA-N -1 0 167.164 0.854 10 0 ACAERM COC(=O)C1=C(C(=O)[O-])[C@H]2CC[C@@H]1O2 238376246 573388372 /nfs/dbraw/zinc/38/83/72/573388372.db2.gz RPQADLYVTDAKBX-UHNVWZDZSA-N -1 0 198.174 0.102 10 0 ACAERM C[C@@H](Cc1cncnn1)C(=O)[O-] 107161403 573388384 /nfs/dbraw/zinc/38/83/84/573388384.db2.gz FKGNQXVHCAVLJR-YFKPBYRVSA-N -1 0 167.168 0.135 10 0 ACAERM O=C([O-])/C=C/N1C[C@H](F)[C@@H](F)C1 714685382 573388637 /nfs/dbraw/zinc/38/86/37/573388637.db2.gz BKKIWPSSBPKGKA-ZELZYMQXSA-N -1 0 177.150 0.577 10 0 ACAERM CO[C@@H](C(=O)[O-])c1ccncc1 107161383 573388650 /nfs/dbraw/zinc/38/86/50/573388650.db2.gz SSMWKPQRHRMSKB-SSDOTTSWSA-N -1 0 167.164 0.854 10 0 ACAERM O=C([O-])c1ncn2ccncc12 107159921 573388738 /nfs/dbraw/zinc/38/87/38/573388738.db2.gz ACFNKMMICIVVBI-UHFFFAOYSA-N -1 0 163.136 0.428 10 0 ACAERM C[C@@H](CC(=O)[O-])c1cncnn1 107161407 573388842 /nfs/dbraw/zinc/38/88/42/573388842.db2.gz CHDWIOSITJXOCD-YFKPBYRVSA-N -1 0 167.168 0.450 10 0 ACAERM CC(C)OC[C@H]([NH3+])c1nc(=O)o[n-]1 129849762 573396470 /nfs/dbraw/zinc/39/64/70/573396470.db2.gz KSHCBEMNWANVFH-YFKPBYRVSA-N -1 0 187.199 0.200 10 0 ACAERM COC(=O)c1ccc(C)nc1C(=O)[O-] 238385560 573396635 /nfs/dbraw/zinc/39/66/35/573396635.db2.gz FHNDBJMUJAXCEM-UHFFFAOYSA-N -1 0 195.174 0.875 10 0 ACAERM O=C([O-])[C@@H]1CCn2c(cccc2=O)C1 257810049 573397031 /nfs/dbraw/zinc/39/70/31/573397031.db2.gz AANSQZQZPRIQPF-SSDOTTSWSA-N -1 0 193.202 0.495 10 0 ACAERM CSc1ncc(C(=O)[O-])c(C=O)n1 118336068 573398325 /nfs/dbraw/zinc/39/83/25/573398325.db2.gz XCQYNVCMSFJUQX-UHFFFAOYSA-N -1 0 198.203 0.709 10 0 ACAERM COc1nccc2occ([O-])c12 238386096 573398333 /nfs/dbraw/zinc/39/83/33/573398333.db2.gz RNTVRQVORRSEBB-UHFFFAOYSA-N -1 0 165.148 0.665 10 0 ACAERM CS[C@H](C(=O)[O-])[C@H](C)O 238386668 573398369 /nfs/dbraw/zinc/39/83/69/573398369.db2.gz XQXVSYDFDKHZGO-IMJSIDKUSA-N -1 0 150.199 0.183 10 0 ACAERM CCc1nc(C(=O)[O-])c2cnccn12 107176120 573398945 /nfs/dbraw/zinc/39/89/45/573398945.db2.gz RXUANWVELRKUSZ-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM COc1cc(C(=O)[O-])c(C)c(N)c1O 257810326 573399021 /nfs/dbraw/zinc/39/90/21/573399021.db2.gz AGXNTVKVCBCUIY-UHFFFAOYSA-N -1 0 197.190 0.990 10 0 ACAERM C[C@H]1CCCN(C(N)=O)[C@@H]1C(=O)[O-] 118388519 573399258 /nfs/dbraw/zinc/39/92/58/573399258.db2.gz VUMPGQMBQBOQNF-WDSKDSINSA-N -1 0 186.211 0.250 10 0 ACAERM O=C([O-])/C=C/CNC(=O)c1ccc[nH]1 308571293 573399397 /nfs/dbraw/zinc/39/93/97/573399397.db2.gz FCIOMOASQJYQHX-DUXPYHPUSA-N -1 0 194.190 0.385 10 0 ACAERM C[C@H](C(=O)[O-])c1cccn(C)c1=O 257810200 573399506 /nfs/dbraw/zinc/39/95/06/573399506.db2.gz AFNHXKKWYOWDAI-LURJTMIESA-N -1 0 181.191 0.573 10 0 ACAERM C[C@@H](C(=O)[O-])c1cccn(C)c1=O 257810201 573398679 /nfs/dbraw/zinc/39/86/79/573398679.db2.gz AFNHXKKWYOWDAI-ZCFIWIBFSA-N -1 0 181.191 0.573 10 0 ACAERM CC(C)(Nc1cncnn1)C(=O)[O-] 107170322 573399659 /nfs/dbraw/zinc/39/96/59/573399659.db2.gz ZWGCRHXPNJKPHL-UHFFFAOYSA-N -1 0 182.183 0.147 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1OC(C)(C)OC1=O 118441354 573399700 /nfs/dbraw/zinc/39/97/00/573399700.db2.gz DPAZOQHITBZWNH-UHNVWZDZSA-N -1 0 188.179 0.385 10 0 ACAERM CCO[C@@]1(CC(=O)[O-])CCOC1 257809994 573399783 /nfs/dbraw/zinc/39/97/83/573399783.db2.gz ADDFDWVMKNYMOG-MRVPVSSYSA-N -1 0 174.196 0.657 10 0 ACAERM O=C([O-])/C=C\CNC(=O)c1ccc[nH]1 308571297 573399949 /nfs/dbraw/zinc/39/99/49/573399949.db2.gz FCIOMOASQJYQHX-RQOWECAXSA-N -1 0 194.190 0.385 10 0 ACAERM CCn1cc(OC/C=C\C(=O)[O-])cn1 308380635 573406925 /nfs/dbraw/zinc/40/69/25/573406925.db2.gz LSFANBIZZZAXAX-ARJAWSKDSA-N -1 0 196.206 0.923 10 0 ACAERM O=C([O-])[C@@H]1CO[C@H](Cc2ccco2)O1 259440691 573406485 /nfs/dbraw/zinc/40/64/85/573406485.db2.gz ZXMZKCHKJQASQC-YUMQZZPRSA-N -1 0 198.174 0.648 10 0 ACAERM Cn1ncc2c(C(=O)[O-])cc(N)cc21 257810565 573406646 /nfs/dbraw/zinc/40/66/46/573406646.db2.gz AMONSYZNYRAFMN-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM CC(C)c1nn2nc(C(=O)[O-])cc2[nH]1 118491502 573406744 /nfs/dbraw/zinc/40/67/44/573406744.db2.gz JMKKVKBHQMJHOQ-UHFFFAOYSA-N -1 0 194.194 0.879 10 0 ACAERM CO[N-]C(=O)[C@H]1CCCS1 83116840 573406888 /nfs/dbraw/zinc/40/68/88/573406888.db2.gz BISDESPCRBOPAX-RXMQYKEDSA-N -1 0 161.226 0.560 10 0 ACAERM COc1cccc(NN)c1C(=O)[O-] 238380813 573407033 /nfs/dbraw/zinc/40/70/33/573407033.db2.gz KVAFVYJKDGOAQH-UHFFFAOYSA-N -1 0 182.179 0.679 10 0 ACAERM CCCn1nncc1/C=C(\N)C(=O)[O-] 308385527 573412477 /nfs/dbraw/zinc/41/24/77/573412477.db2.gz IFEJDYCEUXJSEZ-DAXSKMNVSA-N -1 0 196.210 0.072 10 0 ACAERM C[C@@H](N)c1nnc(/C=C/C(=O)[O-])o1 238381188 573412495 /nfs/dbraw/zinc/41/24/95/573412495.db2.gz WQYGOZXMXAGWDW-FSSWKIGTSA-N -1 0 183.167 0.187 10 0 ACAERM O=C([O-])C[C@H]1CCN2C(=O)OC[C@@H]2C1 118626016 573412577 /nfs/dbraw/zinc/41/25/77/573412577.db2.gz ZUVOTZVPNPARQI-BQBZGAKWSA-N -1 0 199.206 0.692 10 0 ACAERM C/C=C1\[C@@H](COC)[C@@H]1C(=O)[O-] 238382384 573412587 /nfs/dbraw/zinc/41/25/87/573412587.db2.gz YACCUGLKNUXYCX-DSDBXFMUSA-N -1 0 156.181 0.910 10 0 ACAERM O=c1[nH][n-]c2c1COC2 107217217 573412763 /nfs/dbraw/zinc/41/27/63/573412763.db2.gz XDZJDYHFOLGOQA-UHFFFAOYSA-N -1 0 126.115 0.146 10 0 ACAERM C[C@@H](CC(=O)[O-])c1c[nH]cn1 78284508 573412799 /nfs/dbraw/zinc/41/27/99/573412799.db2.gz FWFWXPUWODJEGT-YFKPBYRVSA-N -1 0 154.169 0.988 10 0 ACAERM C[C@@H](N)c1nnc([C@@H](C)C(=O)[O-])o1 238381970 573412871 /nfs/dbraw/zinc/41/28/71/573412871.db2.gz KZYVDJARVXAWPP-QWWZWVQMSA-N -1 0 185.183 0.277 10 0 ACAERM CCC1([C@@H](NC=O)C(=O)[O-])CCC1 686128410 573413052 /nfs/dbraw/zinc/41/30/52/573413052.db2.gz ANMPWLFGLWTHJT-ZETCQYMHSA-N -1 0 185.223 0.766 10 0 ACAERM C[NH+](C)CC(C)(C)N/C=C\C(=O)[O-] 308579267 573417147 /nfs/dbraw/zinc/41/71/47/573417147.db2.gz QMKWAPJQYJCHCD-WAYWQWQTSA-N -1 0 186.255 0.515 10 0 ACAERM CNC(=O)c1ccc(C(=O)[O-])c(N)c1 118626446 573416464 /nfs/dbraw/zinc/41/64/64/573416464.db2.gz IKLJYCLKYVIQDZ-UHFFFAOYSA-N -1 0 194.190 0.327 10 0 ACAERM CC(C)Cc1cnnc(C(=O)[O-])n1 257811177 573416492 /nfs/dbraw/zinc/41/64/92/573416492.db2.gz AYIPSDRAWUULCJ-UHFFFAOYSA-N -1 0 181.195 0.768 10 0 ACAERM O=C([O-])/C=C/N[C@H](CO)C1CCC1 717627357 573416689 /nfs/dbraw/zinc/41/66/89/573416689.db2.gz ADPUHAJZAPUVRW-WTSVBCDHSA-N -1 0 185.223 0.335 10 0 ACAERM C[C@@H](CCC(=O)[O-])ON 118614181 573416834 /nfs/dbraw/zinc/41/68/34/573416834.db2.gz VOEYUOKTJTWIJK-BYPYZUCNSA-N -1 0 133.147 0.130 10 0 ACAERM CS[C@@H](C(=O)[O-])C(C)(C)O 238383110 573416895 /nfs/dbraw/zinc/41/68/95/573416895.db2.gz RNBCJBNPYSSMOF-BYPYZUCNSA-N -1 0 164.226 0.574 10 0 ACAERM Cn1nc(C(=O)[O-])cc1[C@H]1CCCO1 258019144 573416963 /nfs/dbraw/zinc/41/69/63/573416963.db2.gz HWTXYSANGDKRDD-MRVPVSSYSA-N -1 0 196.206 0.970 10 0 ACAERM C[C@@H]1C[C@]1(C)[C@H](O)[C@H](F)C(=O)[O-] 714689814 573419336 /nfs/dbraw/zinc/41/93/36/573419336.db2.gz LYFYHLHHTCACFL-FUYZFFOTSA-N -1 0 176.187 0.816 10 0 ACAERM O=C([O-])/C=C/N[C@@H](CO)C1CCC1 717627360 573419386 /nfs/dbraw/zinc/41/93/86/573419386.db2.gz ADPUHAJZAPUVRW-ZJELKQJVSA-N -1 0 185.223 0.335 10 0 ACAERM COC(=O)c1ccc(C(=O)[O-])nc1N 238383735 573419484 /nfs/dbraw/zinc/41/94/84/573419484.db2.gz ZOPWHQRFFDBWMX-UHFFFAOYSA-N -1 0 196.162 0.149 10 0 ACAERM CCc1cn(C)c(C(=O)[O-])n1 107219534 573419672 /nfs/dbraw/zinc/41/96/72/573419672.db2.gz ABMYHKXJYVRVFI-UHFFFAOYSA-N -1 0 154.169 0.681 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(N)n[nH]1 107220088 573419744 /nfs/dbraw/zinc/41/97/44/573419744.db2.gz OAAQNOAFYCRIBA-VKHMYHEASA-N -1 0 155.157 0.180 10 0 ACAERM CC(C)(C(=O)[O-])N1CC2CC(C2)C1=O 214883038 573419797 /nfs/dbraw/zinc/41/97/97/573419797.db2.gz DFNLSKTWMBOPET-UHFFFAOYSA-N -1 0 197.234 0.718 10 0 ACAERM CC1=NN(CC(=O)[O-])[C@H](C)C1 118726701 573419914 /nfs/dbraw/zinc/41/99/14/573419914.db2.gz NUBYWHXLJBGNEM-ZCFIWIBFSA-N -1 0 156.185 0.541 10 0 ACAERM CNC(=O)c1sncc1C(=O)[O-] 258025611 573421086 /nfs/dbraw/zinc/42/10/86/573421086.db2.gz CHVNJZUOPWETSG-UHFFFAOYSA-N -1 0 186.192 0.201 10 0 ACAERM COC[C@](C)(Cl)C(=O)[O-] 238390586 573423694 /nfs/dbraw/zinc/42/36/94/573423694.db2.gz WCKRFZCWHDBLKU-YFKPBYRVSA-N -1 0 152.577 0.715 10 0 ACAERM C[C@@H]1C[C@]1(C)[C@@H](O)[C@@H](F)C(=O)[O-] 714689844 573420372 /nfs/dbraw/zinc/42/03/72/573420372.db2.gz LYFYHLHHTCACFL-NRFSWKIWSA-N -1 0 176.187 0.816 10 0 ACAERM C[C@@H]1C[C@]1(C)[C@@H](O)[C@H](F)C(=O)[O-] 714689829 573420413 /nfs/dbraw/zinc/42/04/13/573420413.db2.gz LYFYHLHHTCACFL-LKXGYXEUSA-N -1 0 176.187 0.816 10 0 ACAERM CCOC[C@H](C)O[C@H](C)C(=O)[O-] 78071886 573420454 /nfs/dbraw/zinc/42/04/54/573420454.db2.gz WFTUSQMKPKQNQT-NKWVEPMBSA-N -1 0 176.212 0.901 10 0 ACAERM C[C@@H](N)c1nnc(C2(C(=O)[O-])CC2)o1 238399353 573420800 /nfs/dbraw/zinc/42/08/00/573420800.db2.gz WJTVPVXYZOZUSF-SCSAIBSYSA-N -1 0 197.194 0.206 10 0 ACAERM NO[C@@H](CC(=O)[O-])c1cccc(O)c1 257810781 573420993 /nfs/dbraw/zinc/42/09/93/573420993.db2.gz APWUMAWFQFGRFO-QMMMGPOBSA-N -1 0 197.190 0.798 10 0 ACAERM C[C@H](C(=O)[O-])c1ccnc(N)n1 107222442 573421038 /nfs/dbraw/zinc/42/10/38/573421038.db2.gz QJKMBVLOBKQJIB-BYPYZUCNSA-N -1 0 167.168 0.247 10 0 ACAERM CCn1nnc(C[C@@H](C)C(=O)[O-])c1C 214884218 573421052 /nfs/dbraw/zinc/42/10/52/573421052.db2.gz KAQCWOVMKVWCRH-ZCFIWIBFSA-N -1 0 197.238 0.870 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(N)on1 107220322 573423960 /nfs/dbraw/zinc/42/39/60/573423960.db2.gz IJOGXXBDOIIUAA-GSVOUGTGSA-N -1 0 156.141 0.445 10 0 ACAERM CO[C@H](CC(C)C)CS(=O)(=O)[O-] 258025334 573424013 /nfs/dbraw/zinc/42/40/13/573424013.db2.gz IHHCLMMMDNIEPA-SSDOTTSWSA-N -1 0 196.268 0.935 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(=O)o[nH]1 107220597 573424020 /nfs/dbraw/zinc/42/40/20/573424020.db2.gz ZNLBPHZEYKOPPM-GSVOUGTGSA-N -1 0 157.125 0.156 10 0 ACAERM O=c1[n-]c([C@@H]2Cc3ccccc32)n[nH]1 83137473 573424026 /nfs/dbraw/zinc/42/40/26/573424026.db2.gz WXAGVXAGNJAOSD-MRVPVSSYSA-N -1 0 187.202 0.786 10 0 ACAERM O=C([O-])Cc1nn(C2CCC2)c(=O)[nH]1 258025419 573424098 /nfs/dbraw/zinc/42/40/98/573424098.db2.gz IIEVKZCTGBYCGP-UHFFFAOYSA-N -1 0 197.194 0.336 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](C)C(=O)N1 238391839 573424192 /nfs/dbraw/zinc/42/41/92/573424192.db2.gz BZAHFYSIDCIMET-VKHMYHEASA-N -1 0 155.153 0.111 10 0 ACAERM Cc1cnc2ccnn2c1C(=O)[O-] 257811619 573424268 /nfs/dbraw/zinc/42/42/68/573424268.db2.gz BENSMVUXVLEEFV-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM O=C([O-])Cc1c[nH]c([C@H]2CCCO2)n1 258025229 573424431 /nfs/dbraw/zinc/42/44/31/573424431.db2.gz IGBQRBIYANTFJD-SSDOTTSWSA-N -1 0 196.206 0.888 10 0 ACAERM CC(C)Oc1cnn(CC(=O)[O-])c1 258025079 573424497 /nfs/dbraw/zinc/42/44/97/573424497.db2.gz RYHMYZGXZFFVDL-UHFFFAOYSA-N -1 0 184.195 0.755 10 0 ACAERM O=C([O-])CCc1cc(=O)o[nH]1 107220588 573424624 /nfs/dbraw/zinc/42/46/24/573424624.db2.gz CFQKLOZMXOWJAJ-UHFFFAOYSA-N -1 0 157.125 0.397 10 0 ACAERM C=CN1C(=O)CC[C@@H]1C(=O)[O-] 118762065 573424829 /nfs/dbraw/zinc/42/48/29/573424829.db2.gz IAHTWHAOMCWCJC-RXMQYKEDSA-N -1 0 155.153 0.206 10 0 ACAERM NC(=O)NC(=O)c1ccc(F)cc1[O-] 236219196 573424887 /nfs/dbraw/zinc/42/48/87/573424887.db2.gz DAXQJDKRSNBVAH-UHFFFAOYSA-N -1 0 198.153 0.340 10 0 ACAERM CN1C(=O)C([S-])=C(S)C1=O 118765203 573424973 /nfs/dbraw/zinc/42/49/73/573424973.db2.gz MKLPXGJLJPMJSS-UHFFFAOYSA-N -1 0 175.234 0.056 10 0 ACAERM CC(C(=O)[O-])=C1CC(=O)ON1 107220584 573425069 /nfs/dbraw/zinc/42/50/69/573425069.db2.gz ICQNSEVVGROCII-GSVOUGTGSA-N -1 0 157.125 0.568 10 0 ACAERM CO[C@@H](CC(C)C)CS(=O)(=O)[O-] 258025336 573425117 /nfs/dbraw/zinc/42/51/17/573425117.db2.gz IHHCLMMMDNIEPA-ZETCQYMHSA-N -1 0 196.268 0.935 10 0 ACAERM O=C([O-])c1n[nH]c2c1C[C@@H](F)CC2 257811628 573425166 /nfs/dbraw/zinc/42/51/66/573425166.db2.gz BFHCRUYVYMUHEY-BYPYZUCNSA-N -1 0 184.170 0.935 10 0 ACAERM CCn1cc(CCC(=O)[O-])ccc1=O 257811307 573425191 /nfs/dbraw/zinc/42/51/91/573425191.db2.gz BDIYHZUOZVOJCS-UHFFFAOYSA-N -1 0 195.218 0.885 10 0 ACAERM COc1cc([O-])c(C=O)c(O)c1C=O 238390550 573425199 /nfs/dbraw/zinc/42/51/99/573425199.db2.gz YCLXYOKEWMINOS-UHFFFAOYSA-N -1 0 196.158 0.731 10 0 ACAERM CC(=O)O[C@H]1CC(=O)C(C)=C1[O-] 238391044 573425312 /nfs/dbraw/zinc/42/53/12/573425312.db2.gz OEGAYVHXUOALDM-FBCQKBJTSA-N -1 0 170.164 0.096 10 0 ACAERM C[C@H]1CC[C@](O)(CCC(=O)[O-])CO1 401887126 573427823 /nfs/dbraw/zinc/42/78/23/573427823.db2.gz QCUORAOMUVXIED-CBAPKCEASA-N -1 0 188.223 0.781 10 0 ACAERM CC1(C)C[C@]1(C)C(=O)NCC(=O)[O-] 642832355 573427100 /nfs/dbraw/zinc/42/71/00/573427100.db2.gz URBUBISECLDJBE-SECBINFHSA-N -1 0 185.223 0.623 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H](F)[C@H](O[N+](=O)[O-])C1 118829746 573427205 /nfs/dbraw/zinc/42/72/05/573427205.db2.gz NLHXJJIHGVVPIP-UOWFLXDJSA-N -1 0 193.130 0.396 10 0 ACAERM C[C@]1(C(=O)[O-])CCc2cncnc21 257811497 573427445 /nfs/dbraw/zinc/42/74/45/573427445.db2.gz BDULNYJQGGFPQQ-VIFPVBQESA-N -1 0 178.191 0.765 10 0 ACAERM Cc1cc(=O)nc2n1[C@H](C)C(=O)N2 238392856 573427541 /nfs/dbraw/zinc/42/75/41/573427541.db2.gz SANCVPLCUIGXPX-RXMQYKEDSA-N -1 0 179.179 0.065 10 0 ACAERM CC[C@H](C(=O)[O-])c1nnns1 259447995 573427551 /nfs/dbraw/zinc/42/75/51/573427551.db2.gz MTNGRRWILJBKOA-VKHMYHEASA-N -1 0 173.197 0.511 10 0 ACAERM CN1CCC(F)(F)[C@@](F)(C(=O)[O-])C1 257811606 573427643 /nfs/dbraw/zinc/42/76/43/573427643.db2.gz BIFWKLNSRVLGEA-LURJTMIESA-N -1 0 197.156 0.750 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)N1CCCC1=O 129989004 573427665 /nfs/dbraw/zinc/42/76/65/573427665.db2.gz SVQMNIPRVRESAS-QMMMGPOBSA-N -1 0 197.234 0.862 10 0 ACAERM CCC(=O)Cc1cc(=O)n(C)[n-]1 107223265 573427680 /nfs/dbraw/zinc/42/76/80/573427680.db2.gz INVCNOHHFINMKU-UHFFFAOYSA-N -1 0 168.196 0.235 10 0 ACAERM C[C@@]1(C(=O)[O-])CCc2cncnc21 257811496 573427729 /nfs/dbraw/zinc/42/77/29/573427729.db2.gz BDULNYJQGGFPQQ-SECBINFHSA-N -1 0 178.191 0.765 10 0 ACAERM CCn1ncc(C(=O)[O-])c1C(=O)OC 258029074 573427757 /nfs/dbraw/zinc/42/77/57/573427757.db2.gz COBLVRKUOOJASO-UHFFFAOYSA-N -1 0 198.178 0.388 10 0 ACAERM C[C@H]1CC[C@@](O)(CCC(=O)[O-])CO1 401887128 573430711 /nfs/dbraw/zinc/43/07/11/573430711.db2.gz QCUORAOMUVXIED-IONNQARKSA-N -1 0 188.223 0.781 10 0 ACAERM CS[C@H](C(=O)[O-])C(C)(C)O 238392033 573430734 /nfs/dbraw/zinc/43/07/34/573430734.db2.gz RNBCJBNPYSSMOF-SCSAIBSYSA-N -1 0 164.226 0.574 10 0 ACAERM C[C@@H]1C(=O)N[C@H](C(=O)[O-])C1(C)C 238392380 573430753 /nfs/dbraw/zinc/43/07/53/573430753.db2.gz RWMHKMAQVGDHCM-RFZPGFLSSA-N -1 0 171.196 0.232 10 0 ACAERM CC(=O)CCc1cc(=O)n(C)[n-]1 107223269 573430779 /nfs/dbraw/zinc/43/07/79/573430779.db2.gz IQPKHMOYIYQPHU-UHFFFAOYSA-N -1 0 168.196 0.235 10 0 ACAERM C[C@@H](Cc1cc(N)n[nH]1)C(=O)[O-] 107224118 573430813 /nfs/dbraw/zinc/43/08/13/573430813.db2.gz CKUDKOQZUWSVAV-BYPYZUCNSA-N -1 0 169.184 0.255 10 0 ACAERM Cn1nc(CCC(=O)[O-])cc1N 107224160 573430870 /nfs/dbraw/zinc/43/08/70/573430870.db2.gz JULKKQOSIOIAHW-UHFFFAOYSA-N -1 0 169.184 0.020 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cc(N)n[nH]1 107224140 573430985 /nfs/dbraw/zinc/43/09/85/573430985.db2.gz BRCWKKMPONTSLW-SCSAIBSYSA-N -1 0 169.184 0.570 10 0 ACAERM Cn1c(CC(=O)[O-])nc2c1CCC2 107227254 573431008 /nfs/dbraw/zinc/43/10/08/573431008.db2.gz PAMGEKAFIUJRMD-UHFFFAOYSA-N -1 0 180.207 0.536 10 0 ACAERM C[C@@H](O)CO[P@@](C)(=O)[O-] 238392898 573431030 /nfs/dbraw/zinc/43/10/30/573431030.db2.gz VZNFKSFIADFUQQ-SCSAIBSYSA-N -1 0 154.102 0.199 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](C2CCC2)NC1=O 257811796 573431135 /nfs/dbraw/zinc/43/11/35/573431135.db2.gz BIKJRLRCEXFMEL-YUMQZZPRSA-N -1 0 197.234 0.766 10 0 ACAERM COC[C@@]1(C)C(=O)CC[C@H]1C(=O)[O-] 238392706 573431283 /nfs/dbraw/zinc/43/12/83/573431283.db2.gz MGLSHHVXKQZOGL-IMTBSYHQSA-N -1 0 186.207 0.703 10 0 ACAERM COC1=NC(=O)C(F)C([O-])=N1 238394603 573434163 /nfs/dbraw/zinc/43/41/63/573434163.db2.gz VIPZEISBQFRNHU-UHFFFAOYSA-N -1 0 160.104 0.036 10 0 ACAERM CC(=O)N[C@@H](C(=O)[O-])[C@]1(C)CC=CO1 144196949 573434920 /nfs/dbraw/zinc/43/49/20/573434920.db2.gz LUEOMXAOAJKULD-CBAPKCEASA-N -1 0 199.206 0.268 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](C2CCC2)NC1=O 257811792 573434169 /nfs/dbraw/zinc/43/41/69/573434169.db2.gz BIKJRLRCEXFMEL-JGVFFNPUSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@@H](CNC(=O)CC(=O)[O-])C1CC1 133719291 573434612 /nfs/dbraw/zinc/43/46/12/573434612.db2.gz LAKWJSOTIFGJDC-LURJTMIESA-N -1 0 185.223 0.623 10 0 ACAERM O=C([O-])Cc1ncc2cc(O)ccn12 257812298 573434668 /nfs/dbraw/zinc/43/46/68/573434668.db2.gz BQWMOJMIAICKFW-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM CO[C@@H]1CC(=O)C(C)=C1[O-] 238394945 573434706 /nfs/dbraw/zinc/43/47/06/573434706.db2.gz UCJCRPCZVMGECM-UJURSFKZSA-N -1 0 142.154 0.179 10 0 ACAERM Cc1nnc(C[C@@H](C)C(=O)[O-])nc1C 257812325 573434871 /nfs/dbraw/zinc/43/48/71/573434871.db2.gz BSLTZDLRFRGFAE-RXMQYKEDSA-N -1 0 195.222 0.752 10 0 ACAERM CCCc1cnnc(CC(=O)[O-])n1 257816665 573446776 /nfs/dbraw/zinc/44/67/76/573446776.db2.gz DFUSEIPJQPNEQK-UHFFFAOYSA-N -1 0 181.195 0.451 10 0 ACAERM O=C([O-])Cc1cnoc1Cl 107249799 573446785 /nfs/dbraw/zinc/44/67/85/573446785.db2.gz RVYUEWVSONSYLK-UHFFFAOYSA-N -1 0 161.544 0.955 10 0 ACAERM O=C([O-])[C@@H]1C[C@H]1C(=O)Nc1ccc[nH]1 258654349 573446790 /nfs/dbraw/zinc/44/67/90/573446790.db2.gz GJZOWMVUIADSKM-PHDIDXHHSA-N -1 0 194.190 0.674 10 0 ACAERM O=C1N[C@H](C(=O)[O-])[C@@H](C(F)(F)F)O1 107239106 573446859 /nfs/dbraw/zinc/44/68/59/573446859.db2.gz QIHDXNTVXSQROX-LWMBPPNESA-N -1 0 199.084 0.110 10 0 ACAERM O=C([O-])CCN1CCc2ncccc21 258022808 573446233 /nfs/dbraw/zinc/44/62/33/573446233.db2.gz CBVVCZXUBVGIKE-UHFFFAOYSA-N -1 0 192.218 0.919 10 0 ACAERM CN(C)c1cc(CC(=O)[O-])on1 107249973 573446286 /nfs/dbraw/zinc/44/62/86/573446286.db2.gz YNEJWTCAIKRUIF-UHFFFAOYSA-N -1 0 170.168 0.368 10 0 ACAERM C[C@@H](C[C@H]1CCC(=O)O1)C(=O)[O-] 238399001 573446287 /nfs/dbraw/zinc/44/62/87/573446287.db2.gz HBWTVMWFFHWQLC-NTSWFWBYSA-N -1 0 172.180 0.803 10 0 ACAERM O=C([O-])Cc1c[nH]nc1Cl 107249793 573446362 /nfs/dbraw/zinc/44/63/62/573446362.db2.gz SIFMHPHXVQLPKZ-UHFFFAOYSA-N -1 0 160.560 0.690 10 0 ACAERM C[C@@](CON)(C(=O)[O-])C1CC1 258655270 573446371 /nfs/dbraw/zinc/44/63/71/573446371.db2.gz ZTJLUGWBTZJJFU-ZETCQYMHSA-N -1 0 159.185 0.378 10 0 ACAERM O=C([O-])Cc1n[nH]cc1C1CC1 257816543 573446456 /nfs/dbraw/zinc/44/64/56/573446456.db2.gz BVYXKPUIVRJDRI-UHFFFAOYSA-N -1 0 166.180 0.914 10 0 ACAERM O=C([O-])[C@@H]1COc2ccc(O)cc2N1 259450039 573446473 /nfs/dbraw/zinc/44/64/73/573446473.db2.gz MKRRCUQBYOELEP-ZETCQYMHSA-N -1 0 195.174 0.650 10 0 ACAERM CSc1nc(N)cc(C(=O)[O-])n1 107250485 573446477 /nfs/dbraw/zinc/44/64/77/573446477.db2.gz FFNPWTQICOABKZ-UHFFFAOYSA-N -1 0 185.208 0.479 10 0 ACAERM O=C1N[C@@H](C(=O)[O-])[C@H](C(F)(F)F)O1 107239103 573446492 /nfs/dbraw/zinc/44/64/92/573446492.db2.gz QIHDXNTVXSQROX-JCYAYHJZSA-N -1 0 199.084 0.110 10 0 ACAERM O=C([O-])Cc1cc(Cl)ncn1 107250064 573446551 /nfs/dbraw/zinc/44/65/51/573446551.db2.gz WSQOXFSPVHKFDN-UHFFFAOYSA-N -1 0 172.571 0.757 10 0 ACAERM COC(=O)C(C)=C([O-])c1cncn1C 126254261 573446554 /nfs/dbraw/zinc/44/65/54/573446554.db2.gz YSOJIHSSSWWWAN-LURJTMIESA-N -1 0 196.206 0.412 10 0 ACAERM CC(=O)C(=O)O[C@H](C(=O)[O-])C(C)C 238221469 573446690 /nfs/dbraw/zinc/44/66/90/573446690.db2.gz YINBXYBMFZGHTJ-LURJTMIESA-N -1 0 188.179 0.228 10 0 ACAERM COc1onc2c1CC[C@@H]2C(=O)[O-] 257816710 573446694 /nfs/dbraw/zinc/44/66/94/573446694.db2.gz DIPPSCPOSPLNAN-BYPYZUCNSA-N -1 0 183.163 0.798 10 0 ACAERM C[C@@H](C[C@H]1CCC(=O)N1)C(=O)[O-] 238398957 573446758 /nfs/dbraw/zinc/44/67/58/573446758.db2.gz NYYFWSSSUSUADG-NTSWFWBYSA-N -1 0 171.196 0.376 10 0 ACAERM COC1=NO[C@@]2(CC[C@H](C(=O)[O-])C2)C1 257814369 573457219 /nfs/dbraw/zinc/45/72/19/573457219.db2.gz BEXFPZVZCAYIRA-IMTBSYHQSA-N -1 0 199.206 0.990 10 0 ACAERM C[C@@H]1OC(=O)[C@@H](C(=O)[O-])[C@@H]1C 238403769 573457228 /nfs/dbraw/zinc/45/72/28/573457228.db2.gz RWDRYZXHQHEJIV-MROZADKFSA-N -1 0 158.153 0.269 10 0 ACAERM COC1=NO[C@]2(CC[C@@H](C(=O)[O-])C2)C1 257814370 573457523 /nfs/dbraw/zinc/45/75/23/573457523.db2.gz BEXFPZVZCAYIRA-MUWHJKNJSA-N -1 0 199.206 0.990 10 0 ACAERM C[C@@H]1OC(=O)C[C@@]1(C)C(=O)[O-] 238402199 573457555 /nfs/dbraw/zinc/45/75/55/573457555.db2.gz LWXWKXGQGIZBRR-MHTLYPKNSA-N -1 0 158.153 0.413 10 0 ACAERM CSc1nnc(N)cc1C(=O)[O-] 259454234 573457780 /nfs/dbraw/zinc/45/77/80/573457780.db2.gz MEOZDUMAIPNSOI-UHFFFAOYSA-N -1 0 185.208 0.479 10 0 ACAERM CN1C(=O)O[C@@H](C2CC2)[C@@H]1C(=O)[O-] 258365761 573457798 /nfs/dbraw/zinc/45/77/98/573457798.db2.gz WUGBDUKRHFNIPQ-RITPCOANSA-N -1 0 185.179 0.300 10 0 ACAERM CN1C(=O)O[C@H](C2CC2)[C@H]1C(=O)[O-] 258365755 573457916 /nfs/dbraw/zinc/45/79/16/573457916.db2.gz WUGBDUKRHFNIPQ-NTSWFWBYSA-N -1 0 185.179 0.300 10 0 ACAERM O=C([O-])c1nnn2cc(Cl)cnc12 257814330 573457929 /nfs/dbraw/zinc/45/79/29/573457929.db2.gz BDBZYQTUUJWPPA-UHFFFAOYSA-N -1 0 198.569 0.476 10 0 ACAERM CC1(C)CC(=O)N(CCC(=O)[O-])O1 257815781 573468114 /nfs/dbraw/zinc/46/81/14/573468114.db2.gz CYEBBWHIIKSYCF-UHFFFAOYSA-N -1 0 187.195 0.404 10 0 ACAERM O=C([O-])c1ncn2c1CCC[C@H]2O 258387704 573468352 /nfs/dbraw/zinc/46/83/52/573468352.db2.gz UBEPQFJLXGYXPQ-ZCFIWIBFSA-N -1 0 182.179 0.409 10 0 ACAERM O=C([O-])[C@@H](CO)Cc1ccco1 258399986 573468449 /nfs/dbraw/zinc/46/84/49/573468449.db2.gz UYTCZFLXDQYXPV-ZCFIWIBFSA-N -1 0 170.164 0.515 10 0 ACAERM O=C([O-])[C@H](CO)Cc1ccco1 258399985 573468677 /nfs/dbraw/zinc/46/86/77/573468677.db2.gz UYTCZFLXDQYXPV-LURJTMIESA-N -1 0 170.164 0.515 10 0 ACAERM O=c1c2c([n-]n1C1CC1)COCC2 257815492 573468845 /nfs/dbraw/zinc/46/88/45/573468845.db2.gz CVLJZCRXAWVKAL-UHFFFAOYSA-N -1 0 180.207 0.996 10 0 ACAERM C[C@@H]1CC(=O)C[C@@H](C(=O)[O-])[C@@H]1O 238409274 573468873 /nfs/dbraw/zinc/46/88/73/573468873.db2.gz PYGYFPWWPZDUPJ-QPPQHZFASA-N -1 0 172.180 0.047 10 0 ACAERM O=C([O-])Cn1cc(OC2CCC2)cn1 258663709 573469138 /nfs/dbraw/zinc/46/91/38/573469138.db2.gz SPEWZYVIILYKMR-UHFFFAOYSA-N -1 0 196.206 0.899 10 0 ACAERM O=C([O-])CN1C[C@H]2CCC[C@@H]2OC1=O 257815688 573469173 /nfs/dbraw/zinc/46/91/73/573469173.db2.gz BRRGGQLLLGWKKH-RQJHMYQMSA-N -1 0 199.206 0.692 10 0 ACAERM Cn1ccn2c(C(=O)[O-])ccc2c1=O 257815607 573469205 /nfs/dbraw/zinc/46/92/05/573469205.db2.gz DANOPSUDAXXVJZ-UHFFFAOYSA-N -1 0 192.174 0.336 10 0 ACAERM Cc1cc(=O)n(-c2ccncn2)[n-]1 124427481 573469269 /nfs/dbraw/zinc/46/92/69/573469269.db2.gz PDWZVVWVDSVBRQ-UHFFFAOYSA-N -1 0 176.179 0.676 10 0 ACAERM O=C([O-])CN1C[C@H]2CCC[C@H]2OC1=O 257815687 573469457 /nfs/dbraw/zinc/46/94/57/573469457.db2.gz BRRGGQLLLGWKKH-RNFRBKRXSA-N -1 0 199.206 0.692 10 0 ACAERM O=C([O-])Cc1nnc2c(F)cccn12 257820644 573469508 /nfs/dbraw/zinc/46/95/08/573469508.db2.gz FTBJBBGBDJVTOF-UHFFFAOYSA-N -1 0 195.153 0.496 10 0 ACAERM NOC[C@@H](C(=O)[O-])c1ccc(F)cc1 257815699 573469585 /nfs/dbraw/zinc/46/95/85/573469585.db2.gz BSDSVMYROHEBQP-MRVPVSSYSA-N -1 0 199.181 0.884 10 0 ACAERM O=C([O-])CCN1N=C2CCCC2C1=O 257815961 573469594 /nfs/dbraw/zinc/46/95/94/573469594.db2.gz DEIOKLCJRHXFIJ-UHFFFAOYSA-N -1 0 196.206 0.552 10 0 ACAERM C[C@@H](CC(=O)[O-])n1nccc1N 238405787 573469776 /nfs/dbraw/zinc/46/97/76/573469776.db2.gz AWDGWQNSWFTBSU-YFKPBYRVSA-N -1 0 169.184 0.501 10 0 ACAERM COC(=O)N1CCC=C(C(=O)[O-])C1 238408922 573469953 /nfs/dbraw/zinc/46/99/53/573469953.db2.gz VIEWHMVFEWKZAA-UHFFFAOYSA-N -1 0 185.179 0.470 10 0 ACAERM CN1C(=O)C[C@@H](C(=O)[O-])[C@@H]1C(C)(C)C 107273894 573470114 /nfs/dbraw/zinc/47/01/14/573470114.db2.gz NETGGAYHGOYAJI-HTRCEHHLSA-N -1 0 199.250 0.964 10 0 ACAERM O=C([O-])CN1C[C@@H]2CCC[C@H]2OC1=O 257815686 573469374 /nfs/dbraw/zinc/46/93/74/573469374.db2.gz BRRGGQLLLGWKKH-NKWVEPMBSA-N -1 0 199.206 0.692 10 0 ACAERM COc1noc(C)c1[C@H](N)C(=O)[O-] 75067900 573470509 /nfs/dbraw/zinc/47/05/09/573470509.db2.gz XSQPCLLOXHZXOS-YFKPBYRVSA-N -1 0 186.167 0.076 10 0 ACAERM CN1C(=O)C[C@H](C(=O)[O-])[C@@H]1C(C)(C)C 107273898 573470572 /nfs/dbraw/zinc/47/05/72/573470572.db2.gz NETGGAYHGOYAJI-POYBYMJQSA-N -1 0 199.250 0.964 10 0 ACAERM CC1(C)C[C@@H]1C(=O)NC/C=C\C(=O)[O-] 308584102 573470617 /nfs/dbraw/zinc/47/06/17/573470617.db2.gz LFPAXZIGAOUQEY-KFOINNEUSA-N -1 0 197.234 0.790 10 0 ACAERM C[C@@H]1OC=C(C(=O)[O-])[C@@H]2CC(=O)C[C@H]12 238408729 573470934 /nfs/dbraw/zinc/47/09/34/573470934.db2.gz LSVVTVPZKKMLOP-UIISKDMLSA-N -1 0 196.202 0.969 10 0 ACAERM Cn1ccnc1[C@H](F)CC(=O)[O-] 107282095 573472907 /nfs/dbraw/zinc/47/29/07/573472907.db2.gz ICAKIWPXSZNXAF-RXMQYKEDSA-N -1 0 172.159 0.905 10 0 ACAERM CCC(=O)Cc1cc(=O)[n-]o1 107282937 573472983 /nfs/dbraw/zinc/47/29/83/573472983.db2.gz OWRYLXVIOAJTRR-UHFFFAOYSA-N -1 0 155.153 0.490 10 0 ACAERM CC(C)(C(=O)[O-])C1COC1 259462622 573473039 /nfs/dbraw/zinc/47/30/39/573473039.db2.gz NMIYNKZTNQYPJV-UHFFFAOYSA-N -1 0 144.170 0.744 10 0 ACAERM COC(=O)c1[n-][nH]c(=O)c1C1CC1 259462535 573473090 /nfs/dbraw/zinc/47/30/90/573473090.db2.gz PFGRADWHRPBGFZ-UHFFFAOYSA-N -1 0 182.179 0.779 10 0 ACAERM COc1noc(C)c1[C@@H](N)C(=O)[O-] 75067901 573473317 /nfs/dbraw/zinc/47/33/17/573473317.db2.gz XSQPCLLOXHZXOS-RXMQYKEDSA-N -1 0 186.167 0.076 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(=O)[nH]cn1 107283633 573473454 /nfs/dbraw/zinc/47/34/54/573473454.db2.gz KGXUTXFEJUSTNB-BYPYZUCNSA-N -1 0 168.152 0.370 10 0 ACAERM C[C@]1(C(=O)[O-])CCC(=O)NC12CC2 257820820 573473478 /nfs/dbraw/zinc/47/34/78/573473478.db2.gz FRLQXYLCJDIIHH-MRVPVSSYSA-N -1 0 183.207 0.520 10 0 ACAERM Cn1ccnc1[C@@H](F)CC(=O)[O-] 107282096 573473540 /nfs/dbraw/zinc/47/35/40/573473540.db2.gz ICAKIWPXSZNXAF-YFKPBYRVSA-N -1 0 172.159 0.905 10 0 ACAERM CC(=O)c1[n-][nH]c(=O)c1C 107284339 573473777 /nfs/dbraw/zinc/47/37/77/573473777.db2.gz OJPVELDMVLMIQO-UHFFFAOYSA-N -1 0 140.142 0.626 10 0 ACAERM CC(C)(C)OCCN/C=C/C(=O)[O-] 308594599 573473892 /nfs/dbraw/zinc/47/38/92/573473892.db2.gz XTLICANKMCUPSQ-SNAWJCMRSA-N -1 0 187.239 0.989 10 0 ACAERM C[C@@]1(C(=O)[O-])CCC(=O)NC12CC2 257820821 573474492 /nfs/dbraw/zinc/47/44/92/573474492.db2.gz FRLQXYLCJDIIHH-QMMMGPOBSA-N -1 0 183.207 0.520 10 0 ACAERM COn1c(C)cc(C)c(C(=O)[O-])c1=O 238411749 573474587 /nfs/dbraw/zinc/47/45/87/573474587.db2.gz OVELCHGOHFENRZ-UHFFFAOYSA-N -1 0 197.190 0.222 10 0 ACAERM CCOC(=O)[C@H]1[C@H](C(=O)[O-])C12CC2 259465531 573474777 /nfs/dbraw/zinc/47/47/77/573474777.db2.gz APGHTNQLISRCTH-PHDIDXHHSA-N -1 0 184.191 0.660 10 0 ACAERM O=C([O-])C(=O)CCc1cccc(O)c1 259462692 573474857 /nfs/dbraw/zinc/47/48/57/573474857.db2.gz WESUUBVIMOLPAM-UHFFFAOYSA-N -1 0 194.186 0.979 10 0 ACAERM CC(=O)[C@@H](C)c1cc(=O)[n-]o1 107282909 573474883 /nfs/dbraw/zinc/47/48/83/573474883.db2.gz VORRZRHQKCPIAN-SCSAIBSYSA-N -1 0 155.153 0.660 10 0 ACAERM CCOC(=O)[C@@H]1[C@@H](C(=O)[O-])C12CC2 259465535 573474912 /nfs/dbraw/zinc/47/49/12/573474912.db2.gz APGHTNQLISRCTH-WDSKDSINSA-N -1 0 184.191 0.660 10 0 ACAERM CN(Cc1ncc[nH]1)C(C)(C)C(=O)[O-] 308585049 573474936 /nfs/dbraw/zinc/47/49/36/573474936.db2.gz RIUOEMNAMRKZLE-UHFFFAOYSA-N -1 0 197.238 0.705 10 0 ACAERM CCC(=O)N1CCN(C(=O)[O-])CC1 90412662 573475070 /nfs/dbraw/zinc/47/50/70/573475070.db2.gz DVKIKORAOSMAAM-UHFFFAOYSA-N -1 0 186.211 0.219 10 0 ACAERM C[C@@H](C(=O)[O-])c1cc(=O)[nH]cn1 107283635 573475127 /nfs/dbraw/zinc/47/51/27/573475127.db2.gz KGXUTXFEJUSTNB-SCSAIBSYSA-N -1 0 168.152 0.370 10 0 ACAERM Cc1ccc(NC(=O)C(=O)[O-])o1 258666246 573475241 /nfs/dbraw/zinc/47/52/41/573475241.db2.gz BVVMOVCKWLGHIT-UHFFFAOYSA-N -1 0 169.136 0.611 10 0 ACAERM O=C([O-])Cc1[nH]nc2c1CCC2 107291133 573479268 /nfs/dbraw/zinc/47/92/68/573479268.db2.gz SWVRCRPPYAFENC-UHFFFAOYSA-N -1 0 166.180 0.526 10 0 ACAERM CC(=O)N[C@]1(C(=O)[O-])CCC[C@H]1C 83394021 573479324 /nfs/dbraw/zinc/47/93/24/573479324.db2.gz VVCLNBDJSLFGTL-HZGVNTEJSA-N -1 0 185.223 0.766 10 0 ACAERM NO[C@@H](CC(=O)[O-])c1ccccc1O 257818259 573479661 /nfs/dbraw/zinc/47/96/61/573479661.db2.gz FAEKGUFLQKWWLS-QMMMGPOBSA-N -1 0 197.190 0.798 10 0 ACAERM C[C@@H]1CC(=O)O[C@H](C)[C@@H]1C(=O)[O-] 238413320 573479940 /nfs/dbraw/zinc/47/99/40/573479940.db2.gz SXNKDUVNBNRHBC-WYDQCIBASA-N -1 0 172.180 0.659 10 0 ACAERM O=C([O-])[C@H]1CCC[C@H]2CNC(=O)N21 257819065 573485311 /nfs/dbraw/zinc/48/53/11/573485311.db2.gz FFNJTWAAFQMRBP-NTSWFWBYSA-N -1 0 184.195 0.017 10 0 ACAERM CSC1=NC(C)(C)[C@H](C(=O)[O-])N1 238414781 573485351 /nfs/dbraw/zinc/48/53/51/573485351.db2.gz IWFONPPWUHEWEN-BYPYZUCNSA-N -1 0 188.252 0.540 10 0 ACAERM O=C([O-])c1ccn(CCCF)c(=O)c1 126309810 573485359 /nfs/dbraw/zinc/48/53/59/573485359.db2.gz KHYPTRMYEVGNOR-UHFFFAOYSA-N -1 0 199.181 0.906 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)n1cnnc1 130199801 573485375 /nfs/dbraw/zinc/48/53/75/573485375.db2.gz UBYJBSOKALNAAM-ZETCQYMHSA-N -1 0 181.195 0.704 10 0 ACAERM O=C([O-])Cc1cnc2ccc(O)cn12 257818879 573485394 /nfs/dbraw/zinc/48/53/94/573485394.db2.gz FEZAWPXTGJARIK-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM Cc1n[nH]c2c1[C@@H](C(=O)[O-])CC2 107297557 573485490 /nfs/dbraw/zinc/48/54/90/573485490.db2.gz WZCRGVRFLZLWGO-YFKPBYRVSA-N -1 0 166.180 0.833 10 0 ACAERM O=C([O-])C[C@H](C1CC1)n1cnnn1 130200857 573485812 /nfs/dbraw/zinc/48/58/12/573485812.db2.gz KQBBPIOARKQJOS-ZCFIWIBFSA-N -1 0 182.183 0.099 10 0 ACAERM C[C@H](N/C=C\C(=O)[O-])C1CCOCC1 388690732 573486002 /nfs/dbraw/zinc/48/60/02/573486002.db2.gz KLKAAEZFIOPHBW-YAPUSRSVSA-N -1 0 199.250 0.989 10 0 ACAERM O=C([O-])C[C@@H](C1CC1)n1cnnn1 130200644 573486176 /nfs/dbraw/zinc/48/61/76/573486176.db2.gz KQBBPIOARKQJOS-LURJTMIESA-N -1 0 182.183 0.099 10 0 ACAERM CCN(C)C(=O)C[C@@H](C)C(=O)[O-] 258677151 573486415 /nfs/dbraw/zinc/48/64/15/573486415.db2.gz ITJBMGVKJHNZNA-ZCFIWIBFSA-N -1 0 173.212 0.576 10 0 ACAERM O=C([O-])c1onc2c1COC2 107299438 573490801 /nfs/dbraw/zinc/49/08/01/573490801.db2.gz YZSFDWPZYAGOSZ-UHFFFAOYSA-N -1 0 155.109 0.403 10 0 ACAERM Cn1nc(CC(=O)[O-])c2c1CCCC2 107303607 573490943 /nfs/dbraw/zinc/49/09/43/573490943.db2.gz LZYBCLJYCPCKQD-UHFFFAOYSA-N -1 0 194.234 0.926 10 0 ACAERM O=C([O-])c1onc2c1C(=O)CC2 107303696 573491137 /nfs/dbraw/zinc/49/11/37/573491137.db2.gz GAGGMBZJCVUMAV-UHFFFAOYSA-N -1 0 167.120 0.502 10 0 ACAERM O=C([O-])Cc1[nH]nc2c1COC2 107299045 573491266 /nfs/dbraw/zinc/49/12/66/573491266.db2.gz VXKFFZYAPOGRJI-UHFFFAOYSA-N -1 0 168.152 0.067 10 0 ACAERM CCCN1CC[C@@H](C(=O)[O-])OC1=O 259470160 573491274 /nfs/dbraw/zinc/49/12/74/573491274.db2.gz XXWWFCGPHBKPNG-LURJTMIESA-N -1 0 187.195 0.692 10 0 ACAERM O=C([O-])C1=NC[C@H](C2CCC2)O1 258039907 573491314 /nfs/dbraw/zinc/49/13/14/573491314.db2.gz GMOXPPIJXHVFKF-ZCFIWIBFSA-N -1 0 169.180 0.668 10 0 ACAERM Cn1nc2c(c1C(=O)[O-])COC2 107299504 573491448 /nfs/dbraw/zinc/49/14/48/573491448.db2.gz FHXSDCFRASBEGN-UHFFFAOYSA-N -1 0 168.152 0.149 10 0 ACAERM CN(C)c1cc(C(=O)[O-])n(C)n1 107305461 573494068 /nfs/dbraw/zinc/49/40/68/573494068.db2.gz SZQVMDJYJKUCTC-UHFFFAOYSA-N -1 0 169.184 0.184 10 0 ACAERM C[C@@]([NH3+])(CC(=O)[O-])[P@@](C)(=O)[O-] 238421497 573494325 /nfs/dbraw/zinc/49/43/25/573494325.db2.gz GMRVBJYWVCUASX-YFKPBYRVSA-N -1 0 181.128 0.036 10 0 ACAERM COC[C@H](C(=O)[O-])[C@@H]1CCOC1 258042856 573494438 /nfs/dbraw/zinc/49/44/38/573494438.db2.gz HEZWEILTHORMQQ-RQJHMYQMSA-N -1 0 174.196 0.370 10 0 ACAERM CCCOc1cc(CC(=O)[O-])ncn1 126384452 573494483 /nfs/dbraw/zinc/49/44/83/573494483.db2.gz OUYLACMNSFVIPE-UHFFFAOYSA-N -1 0 196.206 0.893 10 0 ACAERM CC(C)(C)n1ncc(CC(=O)[O-])c1N 258043665 573494520 /nfs/dbraw/zinc/49/45/20/573494520.db2.gz RBMLDYJUKHCTCH-UHFFFAOYSA-N -1 0 197.238 0.847 10 0 ACAERM CO[C@H](C)c1nc(C)c(F)c(=O)[n-]1 86574290 573494537 /nfs/dbraw/zinc/49/45/37/573494537.db2.gz JFLFHURQSSIOGR-RXMQYKEDSA-N -1 0 186.186 0.925 10 0 ACAERM CNc1cc(C(=O)[O-])n(C)n1 107305409 573494540 /nfs/dbraw/zinc/49/45/40/573494540.db2.gz JCNFZHSDNUAVKI-UHFFFAOYSA-N -1 0 155.157 0.160 10 0 ACAERM Cc1c(C(=O)[O-])cnc2c(F)cnn12 258042339 573494642 /nfs/dbraw/zinc/49/46/42/573494642.db2.gz JJNAPSAMFGKUPI-UHFFFAOYSA-N -1 0 195.153 0.875 10 0 ACAERM CCOc1cc(C)nc(CC(=O)[O-])n1 126382182 573494666 /nfs/dbraw/zinc/49/46/66/573494666.db2.gz BTPWLFNKZJWKRD-UHFFFAOYSA-N -1 0 196.206 0.811 10 0 ACAERM O=C1[N-]O[C@H]2CCC[C@@H]12 257821514 573493918 /nfs/dbraw/zinc/49/39/18/573493918.db2.gz DZZXGTYOIHETIH-UHNVWZDZSA-N -1 0 127.143 0.217 10 0 ACAERM C[C@@]([NH3+])(C(=O)[O-])c1cncc(C=O)c1 238417921 573499681 /nfs/dbraw/zinc/49/96/81/573499681.db2.gz KTTXBZGUVWULJH-VIFPVBQESA-N -1 0 194.190 0.153 10 0 ACAERM COc1n[nH]c(=S)cc1C(=O)[O-] 259476821 573499689 /nfs/dbraw/zinc/49/96/89/573499689.db2.gz OFJRZTDXSPOTSK-UHFFFAOYSA-N -1 0 186.192 0.472 10 0 ACAERM COc1cccc(C(=O)C(=O)[O-])c1O 258047625 573499820 /nfs/dbraw/zinc/49/98/20/573499820.db2.gz KGPYASMSMGVEJS-UHFFFAOYSA-N -1 0 196.158 0.668 10 0 ACAERM C[C@@H]([NH3+])c1cc(C(=O)[O-])nn1C 238418398 573499857 /nfs/dbraw/zinc/49/98/57/573499857.db2.gz RLFNSOGMWPVXNW-SCSAIBSYSA-N -1 0 169.184 0.138 10 0 ACAERM C[C@H](F)COCCC(=O)[O-] 211851338 573500050 /nfs/dbraw/zinc/50/00/50/573500050.db2.gz BJEZKWHVRIGVMO-YFKPBYRVSA-N -1 0 150.149 0.836 10 0 ACAERM C[C@@H](C(N)=O)c1cccc(C(=O)[O-])c1 238418555 573500063 /nfs/dbraw/zinc/50/00/63/573500063.db2.gz WMADICTZAYUQBX-ZCFIWIBFSA-N -1 0 193.202 0.974 10 0 ACAERM COC(=O)NC(=O)NC(C)C 238418063 573500167 /nfs/dbraw/zinc/50/01/67/573500167.db2.gz DAVNIJMOJYTXEL-UHFFFAOYSA-N -1 0 160.173 0.460 10 0 ACAERM C[C@](O)(Cc1ccncc1)C(=O)[O-] 258703528 573500290 /nfs/dbraw/zinc/50/02/90/573500290.db2.gz WJLYDSXPSRKKLD-VIFPVBQESA-N -1 0 181.191 0.460 10 0 ACAERM O=C([O-])Cc1oncc1Cl 107317151 573500472 /nfs/dbraw/zinc/50/04/72/573500472.db2.gz UEEVUDOLQUPSRW-UHFFFAOYSA-N -1 0 161.544 0.955 10 0 ACAERM COC(=O)NC(=O)Nc1cccnc1 238418340 573500474 /nfs/dbraw/zinc/50/04/74/573500474.db2.gz WGKJFAARTNYQNQ-UHFFFAOYSA-N -1 0 195.178 0.970 10 0 ACAERM Cc1cc(OCC(=O)[O-])nn1C 211854455 573500490 /nfs/dbraw/zinc/50/04/90/573500490.db2.gz RGOIYQGVNWLTSP-UHFFFAOYSA-N -1 0 170.168 0.192 10 0 ACAERM C[C@@H]1CCC[C@H](C(=O)[O-])c2nnnn21 238417688 573500527 /nfs/dbraw/zinc/50/05/27/573500527.db2.gz HPSNJDGOIZGKGZ-RITPCOANSA-N -1 0 196.210 0.586 10 0 ACAERM CCc1nn(C)c(OC)c1CC(=O)[O-] 258047577 573500662 /nfs/dbraw/zinc/50/06/62/573500662.db2.gz UEXPFRPJXZXHHH-UHFFFAOYSA-N -1 0 198.222 0.618 10 0 ACAERM CN1C(=O)O[C@@H](C2CCC2)[C@H]1C(=O)[O-] 258403970 573500732 /nfs/dbraw/zinc/50/07/32/573500732.db2.gz ZGWVCHOVJIELQK-BQBZGAKWSA-N -1 0 199.206 0.690 10 0 ACAERM Cc1nc(N)c(Cl)c(C(=O)[O-])n1 107317283 573500992 /nfs/dbraw/zinc/50/09/92/573500992.db2.gz AKISKROARNXQMD-UHFFFAOYSA-N -1 0 187.586 0.719 10 0 ACAERM CN1C(=O)O[C@H](C2CCC2)[C@H]1C(=O)[O-] 258403972 573501034 /nfs/dbraw/zinc/50/10/34/573501034.db2.gz ZGWVCHOVJIELQK-NKWVEPMBSA-N -1 0 199.206 0.690 10 0 ACAERM CO[C@@H](C)c1nc(C(=O)[O-])c[nH]1 86591027 573501260 /nfs/dbraw/zinc/50/12/60/573501260.db2.gz NAYWDIIYBWOENC-BYPYZUCNSA-N -1 0 170.168 0.815 10 0 ACAERM Cc1ccc2ncc(CC(=O)[O-])n2n1 259109791 573501286 /nfs/dbraw/zinc/50/12/86/573501286.db2.gz QWJPHHZMYKQVPK-UHFFFAOYSA-N -1 0 191.190 0.665 10 0 ACAERM C[S@@](=O)CC(C)(C)C(=O)[O-] 86595642 573508727 /nfs/dbraw/zinc/50/87/27/573508727.db2.gz GAKXYOBUXJGIOA-JTQLQIEISA-N -1 0 164.226 0.476 10 0 ACAERM CCc1ccc(C(=O)[O-])c(N)n1 83439131 573508958 /nfs/dbraw/zinc/50/89/58/573508958.db2.gz JYQLWQGCFJEGFI-UHFFFAOYSA-N -1 0 166.180 0.924 10 0 ACAERM CCn1[n-]c(C=O)cc1=O 107324192 573509397 /nfs/dbraw/zinc/50/93/97/573509397.db2.gz AGUSRYXYAVMNQI-UHFFFAOYSA-N -1 0 140.142 0.421 10 0 ACAERM CCc1nc([C@@H](NC)C(=O)[O-])[nH]c1C 258732878 573519120 /nfs/dbraw/zinc/51/91/20/573519120.db2.gz PNHZHUAKFOQTJM-SSDOTTSWSA-N -1 0 197.238 0.626 10 0 ACAERM Cc1cnn2cnc(C(=O)[O-])c2n1 257822766 573519201 /nfs/dbraw/zinc/51/92/01/573519201.db2.gz GIMGAFMPQCWYMF-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM C[C@]1(C(=O)[O-])CC=C[C@@H]2COC(=O)[C@@H]21 224239415 573519295 /nfs/dbraw/zinc/51/92/95/573519295.db2.gz CKJBXMKTOOUWCF-XSSZXYGBSA-N -1 0 196.202 0.826 10 0 ACAERM C[C@@H]1C[C@@H](CC(=O)[O-])C(=O)N1C 238423480 573519398 /nfs/dbraw/zinc/51/93/98/573519398.db2.gz VQGXMKLJTXFTQG-RITPCOANSA-N -1 0 171.196 0.328 10 0 ACAERM NOC1(C(=O)[O-])CCCCC1 259484243 573519595 /nfs/dbraw/zinc/51/95/95/573519595.db2.gz OUYZYJQRYSMVJB-UHFFFAOYSA-N -1 0 159.185 0.664 10 0 ACAERM O=C([O-])Cc1nnc(Cl)o1 107327773 573519649 /nfs/dbraw/zinc/51/96/49/573519649.db2.gz FPYTUHIGEYNUDE-UHFFFAOYSA-N -1 0 162.532 0.350 10 0 ACAERM Cc1cnn(CC[C@H](C)O)c1C(=O)[O-] 308604990 573519791 /nfs/dbraw/zinc/51/97/91/573519791.db2.gz PITKUAKYFMIRQU-ZETCQYMHSA-N -1 0 198.222 0.661 10 0 ACAERM O=C([O-])[C@H]1CCc2[nH]c(=O)oc21 107331428 573531997 /nfs/dbraw/zinc/53/19/97/573531997.db2.gz WXCMTPXXYXXITJ-VKHMYHEASA-N -1 0 169.136 0.495 10 0 ACAERM Cc1c(C(=O)[O-])c(N)n(C)c1C 107331062 573532006 /nfs/dbraw/zinc/53/20/06/573532006.db2.gz OHZQJFWSFYAGIR-UHFFFAOYSA-N -1 0 168.196 0.922 10 0 ACAERM CCOC(=O)[C@]1(Cl)C[C@H]1C(=O)[O-] 220405269 573532134 /nfs/dbraw/zinc/53/21/34/573532134.db2.gz NVMKAMNKYMSYIQ-FFWSUHOLSA-N -1 0 192.598 0.632 10 0 ACAERM CCCC[C@H](O)CS(=O)(=O)[O-] 33610582 573532139 /nfs/dbraw/zinc/53/21/39/573532139.db2.gz CZFRHHAIWDBFCI-LURJTMIESA-N -1 0 182.241 0.425 10 0 ACAERM CCCc1nc(C(=O)[O-])c(C[NH3+])o1 258059445 573532185 /nfs/dbraw/zinc/53/21/85/573532185.db2.gz HGDRAFHHQYUTJD-UHFFFAOYSA-N -1 0 184.195 0.784 10 0 ACAERM CC(C)SCc1noc(=NN)[n-]1 83489744 573532258 /nfs/dbraw/zinc/53/22/58/573532258.db2.gz FSOBQKCCMSYRNE-UHFFFAOYSA-N -1 0 188.256 0.997 10 0 ACAERM C[C@H](O)[C@]1(C(=O)[O-])C[C@@H]1C 238429738 573532288 /nfs/dbraw/zinc/53/22/88/573532288.db2.gz UFMMAXSAJNWRCQ-VPLCAKHXSA-N -1 0 144.170 0.478 10 0 ACAERM CCCSCc1n[nH]c(=O)[n-]1 83488183 573532310 /nfs/dbraw/zinc/53/23/10/573532310.db2.gz AWCIAMCVSRPJFP-UHFFFAOYSA-N -1 0 173.241 0.741 10 0 ACAERM C[C@@H](C(=O)[O-])[C@@H]1CCC(=O)NC1 107332902 573532389 /nfs/dbraw/zinc/53/23/89/573532389.db2.gz YHWFKTNIEGHOHP-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1CCCC(=O)N1 107332895 573532406 /nfs/dbraw/zinc/53/24/06/573532406.db2.gz DMYBPBNMTJPEAW-NTSWFWBYSA-N -1 0 171.196 0.376 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])[C@@H]1c1c[nH]cn1 238434321 573536710 /nfs/dbraw/zinc/53/67/10/573536710.db2.gz KPAOCEDZOXNNER-JSKYLQRQSA-N -1 0 166.180 0.844 10 0 ACAERM C[C@H](C[C@H]1CCCC(=O)N1)C(=O)[O-] 107347184 573536715 /nfs/dbraw/zinc/53/67/15/573536715.db2.gz JDCIMWZTUOCXGL-RNFRBKRXSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](C[C@H]1CCNC(=O)C1)C(=O)[O-] 107347213 573537446 /nfs/dbraw/zinc/53/74/46/573537446.db2.gz PUXAIVZLBNWZCG-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM COC(=O)c1cc(C)c(C(=O)[O-])[nH]1 107345185 573537085 /nfs/dbraw/zinc/53/70/85/573537085.db2.gz YEMUZDHDMSPATK-UHFFFAOYSA-N -1 0 183.163 0.808 10 0 ACAERM C[C@@H]1S[C@H](C(=O)[O-])OC1=O 238430534 573537114 /nfs/dbraw/zinc/53/71/14/573537114.db2.gz NGGWLYNBIIEDON-JLAZNSOCSA-N -1 0 162.166 0.076 10 0 ACAERM C[C@@H](C[C@@H]1CCNC(=O)C1)C(=O)[O-] 107347209 573537276 /nfs/dbraw/zinc/53/72/76/573537276.db2.gz PUXAIVZLBNWZCG-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM O=C([O-])C[C@H]1CCCc2nnnn21 107343869 573537309 /nfs/dbraw/zinc/53/73/09/573537309.db2.gz GVTHMPCSEPTMMT-RXMQYKEDSA-N -1 0 182.183 0.025 10 0 ACAERM CC(C)Oc1ncncc1C(=O)[O-] 107343670 573537358 /nfs/dbraw/zinc/53/73/58/573537358.db2.gz JNUDFVFVTNNFTJ-UHFFFAOYSA-N -1 0 182.179 0.962 10 0 ACAERM O=C1NCCC[C@@H]1C1(C(=O)[O-])CC1 107345261 573537488 /nfs/dbraw/zinc/53/74/88/573537488.db2.gz JURIECNZLUCSST-LURJTMIESA-N -1 0 183.207 0.377 10 0 ACAERM C[C@@H](C[C@@H]1CCCC(=O)N1)C(=O)[O-] 107347177 573537507 /nfs/dbraw/zinc/53/75/07/573537507.db2.gz JDCIMWZTUOCXGL-BQBZGAKWSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@H](CC(=O)[O-])[C@H]1CCCC(=O)N1 107347192 573537580 /nfs/dbraw/zinc/53/75/80/573537580.db2.gz JLFMFGBZPFPHFH-RNFRBKRXSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCC(=O)NC1 107347201 573537625 /nfs/dbraw/zinc/53/76/25/573537625.db2.gz GSBCAHYPLNYXQM-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](C[C@@H]1CCC(=O)NC1)C(=O)[O-] 107347194 573537631 /nfs/dbraw/zinc/53/76/31/573537631.db2.gz UBYYEVRIIMRJGO-BQBZGAKWSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@H]1CCCC(=O)N1 107347190 573537869 /nfs/dbraw/zinc/53/78/69/573537869.db2.gz JLFMFGBZPFPHFH-NKWVEPMBSA-N -1 0 185.223 0.766 10 0 ACAERM O=C1C[C@H](C2(C(=O)[O-])CC2)CCN1 107345257 573537875 /nfs/dbraw/zinc/53/78/75/573537875.db2.gz RWPICAVXNJQZFX-ZCFIWIBFSA-N -1 0 183.207 0.377 10 0 ACAERM C[C@H](O)[P@@](=O)([O-])C(C)(C)O 238431323 573537904 /nfs/dbraw/zinc/53/79/04/573537904.db2.gz GFESTNSLKVUFFZ-SCSAIBSYSA-N -1 0 168.129 0.324 10 0 ACAERM C[C@@H](CC(=O)[O-])[C@@H]1CCNC(=O)C1 107347217 573538146 /nfs/dbraw/zinc/53/81/46/573538146.db2.gz AYFPMFYZRPNKBC-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H](CC(=O)[O-])[C@@H]1CCCC(=O)N1 107347188 573537466 /nfs/dbraw/zinc/53/74/66/573537466.db2.gz JLFMFGBZPFPHFH-RQJHMYQMSA-N -1 0 185.223 0.766 10 0 ACAERM C[C@@H](CN1C[C@@H](C)NC1=O)C(=O)[O-] 259499389 573546314 /nfs/dbraw/zinc/54/63/14/573546314.db2.gz QCCWYBPVWKRJAP-NTSWFWBYSA-N -1 0 186.211 0.121 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@@H]1CCC(=O)NC1 107367635 573546531 /nfs/dbraw/zinc/54/65/31/573546531.db2.gz XJTOPYTZOMLSLQ-VXNVDRBHSA-N -1 0 199.250 0.869 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CCCNC1=O 107367653 573546599 /nfs/dbraw/zinc/54/65/99/573546599.db2.gz NBFFJJZQSOTHDF-HTQZYQBOSA-N -1 0 199.250 0.869 10 0 ACAERM O=C1C[C@@H](C2(C(=O)[O-])CCC2)CCN1 107365275 573546706 /nfs/dbraw/zinc/54/67/06/573546706.db2.gz IOFNKTNRBQDJOG-ZETCQYMHSA-N -1 0 197.234 0.768 10 0 ACAERM O=C([O-])Cc1ncc2c(O)cccn12 257829683 573546758 /nfs/dbraw/zinc/54/67/58/573546758.db2.gz ITCJGQQDWJXCCJ-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccnc(N(C)C)n1 107361616 573546838 /nfs/dbraw/zinc/54/68/38/573546838.db2.gz WRRGVGRGKVVOFN-ZCFIWIBFSA-N -1 0 195.222 0.731 10 0 ACAERM O=C([O-])[C@@H]1Cc2c(O)ccc(F)c2N1 107365108 573549540 /nfs/dbraw/zinc/54/95/40/573549540.db2.gz HWBPHDVLZFAFDM-LURJTMIESA-N -1 0 197.165 0.953 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])[C@H]1CCNC(=O)C1 107367646 573549636 /nfs/dbraw/zinc/54/96/36/573549636.db2.gz DXMDZSKQLDTSBB-IONNQARKSA-N -1 0 199.250 0.869 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])N2C(=O)CC[C@@H]12 238437892 573550033 /nfs/dbraw/zinc/55/00/33/573550033.db2.gz WBNYIBCCQYQFNY-CSMHCCOUSA-N -1 0 197.234 0.861 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])N2C(=O)OC[C@@H]12 238437909 573550053 /nfs/dbraw/zinc/55/00/53/573550053.db2.gz VHYPJJFTWFPGRO-VQVTYTSYSA-N -1 0 199.206 0.690 10 0 ACAERM C[C@@H]1CC[C@@H](C(=O)[O-])C(=O)O1 238437592 573550097 /nfs/dbraw/zinc/55/00/97/573550097.db2.gz GKOJVCKCKOJUMC-UHNVWZDZSA-N -1 0 158.153 0.413 10 0 ACAERM CN1C(=O)[C@H](C(C)(C)C)C[C@H]1C(=O)[O-] 258060779 573554754 /nfs/dbraw/zinc/55/47/54/573554754.db2.gz KTDVQJXXZCXONA-RQJHMYQMSA-N -1 0 199.250 0.964 10 0 ACAERM Cn1ncnc1[C@H]1CC[C@@H](C(=O)[O-])O1 223148115 573554776 /nfs/dbraw/zinc/55/47/76/573554776.db2.gz NNPLGRIFIZDOFZ-RITPCOANSA-N -1 0 197.194 0.120 10 0 ACAERM CCOC(=O)N1CC=C[C@H](C(=O)[O-])C1 238266031 573554850 /nfs/dbraw/zinc/55/48/50/573554850.db2.gz XNOJYLKZSLVZNX-ZETCQYMHSA-N -1 0 199.206 0.716 10 0 ACAERM CNC(=O)c1c(O)cccc1C(=O)[O-] 95712057 573554860 /nfs/dbraw/zinc/55/48/60/573554860.db2.gz QCVQEMBVYUYENW-UHFFFAOYSA-N -1 0 195.174 0.450 10 0 ACAERM C[C@](CON)(C(=O)[O-])C(F)(F)F 257826487 573554971 /nfs/dbraw/zinc/55/49/71/573554971.db2.gz HOCVFJVBKZVRBX-BYPYZUCNSA-N -1 0 187.117 0.530 10 0 ACAERM C[C@H]1CC=C([C@H](NC=O)C(=O)[O-])CC1 238439089 573555122 /nfs/dbraw/zinc/55/51/22/573555122.db2.gz LSAQLMFSQHBTJL-CBAPKCEASA-N -1 0 197.234 0.932 10 0 ACAERM C[C@H]1C[C@](O)(CCC(=O)[O-])CO1 401976635 573555251 /nfs/dbraw/zinc/55/52/51/573555251.db2.gz VREYAZODLKXHRP-POYBYMJQSA-N -1 0 174.196 0.391 10 0 ACAERM C[C@@](CON)(C(=O)[O-])C(F)(F)F 257826488 573555453 /nfs/dbraw/zinc/55/54/53/573555453.db2.gz HOCVFJVBKZVRBX-SCSAIBSYSA-N -1 0 187.117 0.530 10 0 ACAERM CC[C@H](C(=O)[O-])c1nonc1N 75412677 573560718 /nfs/dbraw/zinc/56/07/18/573560718.db2.gz MCNOVSXXEXIVTB-VKHMYHEASA-N -1 0 171.156 0.230 10 0 ACAERM CCN1C(=O)[C@H](C(=O)[O-])CC12CC2 257830291 573559983 /nfs/dbraw/zinc/55/99/83/573559983.db2.gz JEZGLAOTEORSGX-ZCFIWIBFSA-N -1 0 183.207 0.472 10 0 ACAERM C[C@H]1CC[C@H](CC(=O)[O-])O[C@@H]1CO 238440401 573560211 /nfs/dbraw/zinc/56/02/11/573560211.db2.gz RUXBPUQYBPDLRK-XLPZGREQSA-N -1 0 188.223 0.637 10 0 ACAERM Cn1ccnc1-c1cc(C(=O)[O-])on1 75405714 573560524 /nfs/dbraw/zinc/56/05/24/573560524.db2.gz JFALSRKTXKXMEE-UHFFFAOYSA-N -1 0 193.162 0.773 10 0 ACAERM O=C([O-])[C@H](O)c1ccc(CO)c(O)c1 258061966 573560643 /nfs/dbraw/zinc/56/06/43/573560643.db2.gz LPIYWWSAICJXDT-MRVPVSSYSA-N -1 0 198.174 0.003 10 0 ACAERM O=c1[n-]nc(-c2cnns2)o1 83593139 573565376 /nfs/dbraw/zinc/56/53/76/573565376.db2.gz XLPAFAKDEFVTSX-UHFFFAOYSA-N -1 0 170.153 0.294 10 0 ACAERM O=C([O-])[C@]1(O)CCCC12CC2 107399424 573565442 /nfs/dbraw/zinc/56/54/42/573565442.db2.gz WHFIBFYFRDKRSO-MRVPVSSYSA-N -1 0 156.181 0.766 10 0 ACAERM COC(=O)[C@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 145227569 573565497 /nfs/dbraw/zinc/56/54/97/573565497.db2.gz VLJINRJZVXXEHC-NYNCVSEMSA-N -1 0 196.202 0.826 10 0 ACAERM CN(C[C@@H](O)CC(=O)[O-])c1ccc[nH]1 258780274 573565504 /nfs/dbraw/zinc/56/55/04/573565504.db2.gz BLSBEYDJGJBZAO-ZETCQYMHSA-N -1 0 198.222 0.287 10 0 ACAERM O=C([O-])c1cn2c(O)cccc2n1 257831389 573565531 /nfs/dbraw/zinc/56/55/31/573565531.db2.gz JPUJURHPWVKLDB-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM O=C([O-])CCN1C(=O)O[C@@H]2CCC[C@@H]21 257831694 573565620 /nfs/dbraw/zinc/56/56/20/573565620.db2.gz HQFAUFDPSSHHFU-NKWVEPMBSA-N -1 0 199.206 0.834 10 0 ACAERM COC(=O)[C@]1(Cl)C[C@@H]1C(=O)[O-] 145232663 573565639 /nfs/dbraw/zinc/56/56/39/573565639.db2.gz QJDXLZDPYTWCAC-CVYQJGLWSA-N -1 0 178.571 0.242 10 0 ACAERM S=c1[n-]nc(-c2csnn2)o1 83591712 573565675 /nfs/dbraw/zinc/56/56/75/573565675.db2.gz QRQRCUCNQVJMHE-UHFFFAOYSA-N -1 0 186.221 0.877 10 0 ACAERM C[C@H](C(=O)[O-])[N@@H+]1CCC=C(C(=O)[O-])C1 75420056 573565697 /nfs/dbraw/zinc/56/56/97/573565697.db2.gz PZDUYSHPNZICAH-ZCFIWIBFSA-N -1 0 199.206 0.176 10 0 ACAERM O=C([O-])[C@H](O)[C@H]1CCSC1 107400921 573565741 /nfs/dbraw/zinc/56/57/41/573565741.db2.gz LKZLMEZEHQCWIY-CRCLSJGQSA-N -1 0 162.210 0.185 10 0 ACAERM O=C([O-])CCN1C(=O)O[C@@H]2CCC[C@H]21 257831695 573566049 /nfs/dbraw/zinc/56/60/49/573566049.db2.gz HQFAUFDPSSHHFU-RNFRBKRXSA-N -1 0 199.206 0.834 10 0 ACAERM CC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H]1C 238432451 573566055 /nfs/dbraw/zinc/56/60/55/573566055.db2.gz LVKZYAPTALALTB-PYWDMBMJSA-N -1 0 142.154 0.542 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CCSC1 107400919 573568937 /nfs/dbraw/zinc/56/89/37/573568937.db2.gz LKZLMEZEHQCWIY-RFZPGFLSSA-N -1 0 162.210 0.185 10 0 ACAERM Cn1[nH]c(=O)c2c(C(=O)[O-])cccc21 257831922 573568978 /nfs/dbraw/zinc/56/89/78/573568978.db2.gz JPDKRZOYJJNFRJ-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM O=C([O-])c1ccnc2oncc12 107401518 573569862 /nfs/dbraw/zinc/56/98/62/573569862.db2.gz CLOLPYPGRNCLCF-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM CCS(=O)(=O)c1ccc([O-])cn1 59769803 573569952 /nfs/dbraw/zinc/56/99/52/573569952.db2.gz HESMCLAOUJVQCA-UHFFFAOYSA-N -1 0 187.220 0.581 10 0 ACAERM CC(C)(C)[C@H]1COC(C(=O)[O-])=N1 258409178 573569985 /nfs/dbraw/zinc/56/99/85/573569985.db2.gz ZNTNGOJUIQKJBE-RXMQYKEDSA-N -1 0 171.196 0.914 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CC[C@@]1(C)C(N)=O 238433548 573570010 /nfs/dbraw/zinc/57/00/10/573570010.db2.gz GKZJZSPEWMMLTD-QIOHGKGESA-N -1 0 185.223 0.609 10 0 ACAERM O=C([O-])Cc1nnc2cc(F)ccn12 257831841 573570228 /nfs/dbraw/zinc/57/02/28/573570228.db2.gz JNQZTOJJAMDXOQ-UHFFFAOYSA-N -1 0 195.153 0.496 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2c[nH]cc21 107403206 573573457 /nfs/dbraw/zinc/57/34/57/573573457.db2.gz WOEPZBCEXMKRKE-MRVPVSSYSA-N -1 0 167.164 0.233 10 0 ACAERM NC(=O)C=C([O-])c1cccnc1 197401441 573573542 /nfs/dbraw/zinc/57/35/42/573573542.db2.gz HXFRLTVLFSHEEE-UHFFFAOYSA-N -1 0 164.164 0.140 10 0 ACAERM C[C@@H]1Cc2n[nH]cc2[C@@H]1C(=O)[O-] 107402778 573573583 /nfs/dbraw/zinc/57/35/83/573573583.db2.gz UCGQZSGUCKUJQO-CLZZGJSISA-N -1 0 166.180 0.770 10 0 ACAERM NC(=O)C=C([O-])c1ccco1 197401407 573573620 /nfs/dbraw/zinc/57/36/20/573573620.db2.gz UJGYYIGAPCCTIS-UHFFFAOYSA-N -1 0 153.137 0.338 10 0 ACAERM CC(=O)O[C@@]1(C(=O)[O-])C[C@H]1C 238444833 573577016 /nfs/dbraw/zinc/57/70/16/573577016.db2.gz UGWRYVWMMGAWMQ-FBCQKBJTSA-N -1 0 158.153 0.413 10 0 ACAERM O=C([O-])[C@@]1(O)CCc2cocc21 107404205 573577390 /nfs/dbraw/zinc/57/73/90/573577390.db2.gz YVLGFCXKUQVTSH-MRVPVSSYSA-N -1 0 168.148 0.498 10 0 ACAERM C[C@@H]([C@H](O)C(=O)[O-])C(F)(F)F 107406525 573577547 /nfs/dbraw/zinc/57/75/47/573577547.db2.gz BSGSHICBNWKGNN-HRFVKAFMSA-N -1 0 172.102 0.630 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CCCSC1 107408136 573583898 /nfs/dbraw/zinc/58/38/98/573583898.db2.gz XIULPSNESJLDNP-RITPCOANSA-N -1 0 176.237 0.575 10 0 ACAERM O=C([O-])[C@@]1(O)COc2ccccc21 107411906 573583990 /nfs/dbraw/zinc/58/39/90/573583990.db2.gz CPBZSYBDMJGPRM-SECBINFHSA-N -1 0 180.159 0.351 10 0 ACAERM CCO[C@@H]1CCOC[C@H]1CC(=O)[O-] 82391437 573584065 /nfs/dbraw/zinc/58/40/65/573584065.db2.gz HOKRETYRFPMHMW-HTQZYQBOSA-N -1 0 188.223 0.903 10 0 ACAERM O=c1nc(-c2ccc(F)cn2)[n-]o1 86706899 573586022 /nfs/dbraw/zinc/58/60/22/573586022.db2.gz FBQQUQSZUUSRJV-UHFFFAOYSA-N -1 0 181.126 0.976 10 0 ACAERM Nc1ccc(C(=O)[O-])c(C=O)c1 144438082 573586052 /nfs/dbraw/zinc/58/60/52/573586052.db2.gz VAEQANVNGHPYIZ-UHFFFAOYSA-N -1 0 165.148 0.780 10 0 ACAERM C[C@H]1[C@H](C(=O)[O-])CC(=O)N1C1CC1 259519305 573586060 /nfs/dbraw/zinc/58/60/60/573586060.db2.gz VFJWYOOMXJYWII-CAHLUQPWSA-N -1 0 183.207 0.470 10 0 ACAERM C[C@@H]1C[C@@](C)(C(=O)[O-])COC1=O 238442574 573586142 /nfs/dbraw/zinc/58/61/42/573586142.db2.gz QGXWALAVNQMIAY-SVGQVSJJSA-N -1 0 172.180 0.660 10 0 ACAERM O=C([O-])/C(F)=C1/CCS(=O)(=O)C1 86717227 573586162 /nfs/dbraw/zinc/58/61/62/573586162.db2.gz NIWJVGHWGFITAU-SNAWJCMRSA-N -1 0 194.183 0.113 10 0 ACAERM O=C([O-])C1(c2nnns2)CCC1 259520120 573587599 /nfs/dbraw/zinc/58/75/99/573587599.db2.gz ROQSWYKCZHLQIM-UHFFFAOYSA-N -1 0 185.208 0.439 10 0 ACAERM CCn1cc(C(=O)[O-])c(C)nc1=O 259117637 573587637 /nfs/dbraw/zinc/58/76/37/573587637.db2.gz RNVCMLIPIPVGFY-UHFFFAOYSA-N -1 0 182.179 0.270 10 0 ACAERM CC[C@@]1(CCC(=O)[O-])CCO[C@@H]1O 238276457 573590348 /nfs/dbraw/zinc/59/03/48/573590348.db2.gz WLMICLUFQUNNIQ-DTWKUNHWSA-N -1 0 188.223 0.986 10 0 ACAERM O=C([O-])c1cc(CCF)no1 144475877 573590633 /nfs/dbraw/zinc/59/06/33/573590633.db2.gz LMMZXRDMZASQIH-UHFFFAOYSA-N -1 0 159.116 0.885 10 0 ACAERM COC(=O)c1[n-]nnc1C(F)(F)F 259521757 573590952 /nfs/dbraw/zinc/59/09/52/573590952.db2.gz XIGWIKGXKDROPP-UHFFFAOYSA-N -1 0 195.100 0.610 10 0 ACAERM Cc1ncc(C(=O)[O-])n1-c1cc[nH]n1 75519468 573592139 /nfs/dbraw/zinc/59/21/39/573592139.db2.gz MPRVHPNYXCZBJE-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM C[C@H]1[C@@H](CC(=O)[O-])CC(=O)N1C1CC1 238443318 573592168 /nfs/dbraw/zinc/59/21/68/573592168.db2.gz ORNDLMWZFPNOHY-NKWVEPMBSA-N -1 0 197.234 0.861 10 0 ACAERM O=C([O-])C[C@H](F)C1COC1 257832766 573592288 /nfs/dbraw/zinc/59/22/88/573592288.db2.gz AFAJLCXIIMUMMR-YFKPBYRVSA-N -1 0 148.133 0.446 10 0 ACAERM O=C([O-])CCc1ccc[n+]([O-])c1 257832795 573592391 /nfs/dbraw/zinc/59/23/91/573592391.db2.gz AFNPAHUJEKDRBM-UHFFFAOYSA-N -1 0 167.164 0.337 10 0 ACAERM COC1(CN/C=C\C(=O)[O-])CCC1 393539383 573592643 /nfs/dbraw/zinc/59/26/43/573592643.db2.gz RKIDVTXAANUROU-UTCJRWHESA-N -1 0 185.223 0.743 10 0 ACAERM C[C@@H]1C(=O)OC[C@@H]1CC(=O)[O-] 238443479 573592109 /nfs/dbraw/zinc/59/21/09/573592109.db2.gz WXJWNISRKQWKRM-WHFBIAKZSA-N -1 0 158.153 0.270 10 0 ACAERM C[C@H](C(=O)[O-])C12OCC(CO1)CO2 259616091 573594323 /nfs/dbraw/zinc/59/43/23/573594323.db2.gz VYVYBDWTHFYENS-SDUJUNFKSA-N -1 0 188.179 0.054 10 0 ACAERM C[C@@H]1C=C[C@H](C(=O)[O-])O1 75522818 573594359 /nfs/dbraw/zinc/59/43/59/573594359.db2.gz VOWCWCMHSZKFTA-RFZPGFLSSA-N -1 0 128.127 0.415 10 0 ACAERM C[C@H]1C=C[C@H](C(=O)[O-])O1 75522824 573594489 /nfs/dbraw/zinc/59/44/89/573594489.db2.gz VOWCWCMHSZKFTA-CRCLSJGQSA-N -1 0 128.127 0.415 10 0 ACAERM CCc1ccc(C(=O)[O-])c(=O)n1C 257836192 573598243 /nfs/dbraw/zinc/59/82/43/573598243.db2.gz KZBNVKKEIXEPSG-UHFFFAOYSA-N -1 0 181.191 0.646 10 0 ACAERM CCCn1cc([C@H](C)C(=O)[O-])nn1 715967123 573598320 /nfs/dbraw/zinc/59/83/20/573598320.db2.gz ATLOCVDXCFWPKO-LURJTMIESA-N -1 0 183.211 0.876 10 0 ACAERM O=C([O-])[C@@H](O)[C@@H]1CCc2cccnc21 86735478 573598414 /nfs/dbraw/zinc/59/84/14/573598414.db2.gz MAVQCOXBPDKAJT-APPZFPTMSA-N -1 0 193.202 0.557 10 0 ACAERM N[C@@H](c1cccs1)[C@H]([NH3+])C(=O)[O-] 259139324 573598423 /nfs/dbraw/zinc/59/84/23/573598423.db2.gz BBRHDDKOKNIVLH-WDSKDSINSA-N -1 0 186.236 0.160 10 0 ACAERM CC(C)n1nc(CCC(=O)[O-])[nH]c1=O 257836093 573598502 /nfs/dbraw/zinc/59/85/02/573598502.db2.gz AKUPTHJYGRLOOP-UHFFFAOYSA-N -1 0 199.210 0.582 10 0 ACAERM C[C@H](c1cn(C)nn1)[C@@H](F)C(=O)[O-] 715966639 573598523 /nfs/dbraw/zinc/59/85/23/573598523.db2.gz FBURJNAHOZTDPL-INEUFUBQSA-N -1 0 187.174 0.341 10 0 ACAERM C[C@@]12CC[C@@H](C[C@@H]1C(=O)[O-])OC2=O 238445937 573598624 /nfs/dbraw/zinc/59/86/24/573598624.db2.gz BOCDIJMIRAGYDL-CCGCGBOQSA-N -1 0 184.191 0.803 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1C[C@@H](C)OC1=O 238457270 573598710 /nfs/dbraw/zinc/59/87/10/573598710.db2.gz ITNSUUVAMDMHJA-NGJCXOISSA-N -1 0 172.180 0.659 10 0 ACAERM C[C@H](C(=O)[O-])[C@H]1C[C@@H](C)C(=O)O1 238457298 573598746 /nfs/dbraw/zinc/59/87/46/573598746.db2.gz BOFBIERYOHPYDG-NGJCXOISSA-N -1 0 172.180 0.659 10 0 ACAERM O=c1nc([C@@H]2CCCO2)[n-]o1 83714297 573602023 /nfs/dbraw/zinc/60/20/23/573602023.db2.gz AZJCROLHVPBPTN-BYPYZUCNSA-N -1 0 156.141 0.627 10 0 ACAERM C[C@H](Cc1nc(O)cc(=O)[nH]1)C(=O)[O-] 257836600 573602458 /nfs/dbraw/zinc/60/24/58/573602458.db2.gz KWLAJOJCXAEPIW-SCSAIBSYSA-N -1 0 198.178 0.151 10 0 ACAERM O=C([O-])c1cnc([C@H]2CCOC2)nc1 83718171 573602478 /nfs/dbraw/zinc/60/24/78/573602478.db2.gz XMZOBFSSVYDWHH-LURJTMIESA-N -1 0 194.190 0.679 10 0 ACAERM Cc1cc(=O)[nH]c(=S)n1C 238446261 573602530 /nfs/dbraw/zinc/60/25/30/573602530.db2.gz XGBMOAFUQSJSBB-UHFFFAOYSA-N -1 0 156.210 0.751 10 0 ACAERM S=c1nc([C@@H]2CCOC2)[n-]o1 83718287 573602601 /nfs/dbraw/zinc/60/26/01/573602601.db2.gz BOJKCSWUDLLFCJ-SCSAIBSYSA-N -1 0 172.209 0.862 10 0 ACAERM O=C([O-])Cc1nnc([C@@H]2CCCO2)o1 257836887 573607053 /nfs/dbraw/zinc/60/70/53/573607053.db2.gz APYPYZZIYGDSCH-YFKPBYRVSA-N -1 0 198.178 0.548 10 0 ACAERM CO[C@H](C(C)C)[C@H](O)C(=O)[O-] 224383482 573607367 /nfs/dbraw/zinc/60/73/67/573607367.db2.gz MHXYEQWGXREZIA-NTSWFWBYSA-N -1 0 162.185 0.103 10 0 ACAERM C[C@H](CN(C)c1nccn1C)C(=O)[O-] 50605232 573607471 /nfs/dbraw/zinc/60/74/71/573607471.db2.gz XESWLULEQQODIH-SSDOTTSWSA-N -1 0 197.238 0.577 10 0 ACAERM CN(CCCC(=O)[O-])c1nccn1C 50605058 573609786 /nfs/dbraw/zinc/60/97/86/573609786.db2.gz QLZLCISURBZVPK-UHFFFAOYSA-N -1 0 197.238 0.721 10 0 ACAERM CCn1ccnc1N(C)CC(=O)[O-] 50607633 573609901 /nfs/dbraw/zinc/60/99/01/573609901.db2.gz HRFAZDKNGZGIDR-UHFFFAOYSA-N -1 0 183.211 0.424 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])COC1=O 238448119 573609929 /nfs/dbraw/zinc/60/99/29/573609929.db2.gz ZDVBTHKFGGAIQQ-UHNVWZDZSA-N -1 0 158.153 0.270 10 0 ACAERM C[C@H](C[C@@H]1CCC(=O)N1)C(=O)[O-] 238447479 573609982 /nfs/dbraw/zinc/60/99/82/573609982.db2.gz NYYFWSSSUSUADG-RITPCOANSA-N -1 0 171.196 0.376 10 0 ACAERM CC[C@H](C[C@H](C)O)C(=O)[O-] 78749369 573610110 /nfs/dbraw/zinc/61/01/10/573610110.db2.gz SSWKWGMTDDEOIZ-NTSWFWBYSA-N -1 0 146.186 0.868 10 0 ACAERM CC(C)=C[C@@H](O)C(=O)[O-] 78749654 573610182 /nfs/dbraw/zinc/61/01/82/573610182.db2.gz ZTQAUTFFPBSHFN-RXMQYKEDSA-N -1 0 130.143 0.398 10 0 ACAERM C[C@@H]1[C@@H](C(=O)[O-])CCC(=O)N1C 82400629 573610266 /nfs/dbraw/zinc/61/02/66/573610266.db2.gz NYDPTIXDCYGNKE-RITPCOANSA-N -1 0 171.196 0.328 10 0 ACAERM Cc1c(CCF)nn(C)c1C(=O)[O-] 238448507 573610325 /nfs/dbraw/zinc/61/03/25/573610325.db2.gz GKJDBWBEZIDOHY-UHFFFAOYSA-N -1 0 186.186 0.939 10 0 ACAERM C[C@@]1(C(=O)[O-])C(=O)N2CCCC[C@H]21 238447946 573610344 /nfs/dbraw/zinc/61/03/44/573610344.db2.gz VVXZMMWEEQPODV-RCOVLWMOSA-N -1 0 183.207 0.472 10 0 ACAERM CO[C@H](C(C)C)[C@@H](O)C(=O)[O-] 224383590 573611762 /nfs/dbraw/zinc/61/17/62/573611762.db2.gz MHXYEQWGXREZIA-PHDIDXHHSA-N -1 0 162.185 0.103 10 0 ACAERM CC[C@@](C)(CCO)C(=O)[O-] 78749602 573611794 /nfs/dbraw/zinc/61/17/94/573611794.db2.gz PKEYQXPTRKGUCN-ZETCQYMHSA-N -1 0 146.186 0.870 10 0 ACAERM CC[C@H](C[C@@H](C)O)C(=O)[O-] 78749360 573611127 /nfs/dbraw/zinc/61/11/27/573611127.db2.gz SSWKWGMTDDEOIZ-PHDIDXHHSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@H](CC(=O)[O-])Nc1ccn(C)n1 86780683 573611152 /nfs/dbraw/zinc/61/11/52/573611152.db2.gz QEEQHKSDZRERRZ-ZCFIWIBFSA-N -1 0 183.211 0.695 10 0 ACAERM CC(C)CC[C@@H](O)C(=O)[O-] 78749289 573611157 /nfs/dbraw/zinc/61/11/57/573611157.db2.gz PFEZQIWIVSFGSC-ZCFIWIBFSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@H](CNc1ccn(C)n1)C(=O)[O-] 86780617 573611165 /nfs/dbraw/zinc/61/11/65/573611165.db2.gz MKEKXQNFLKCJBH-ZCFIWIBFSA-N -1 0 183.211 0.553 10 0 ACAERM C[C@H](C(=O)[O-])[C@@H](C)Nc1cnn(C)c1 86779419 573611186 /nfs/dbraw/zinc/61/11/86/573611186.db2.gz WQEPESPXXAXFDY-NKWVEPMBSA-N -1 0 197.238 0.941 10 0 ACAERM CC[C@](C)(CCO)C(=O)[O-] 78749604 573611216 /nfs/dbraw/zinc/61/12/16/573611216.db2.gz PKEYQXPTRKGUCN-SSDOTTSWSA-N -1 0 146.186 0.870 10 0 ACAERM NN=c1[n-]c(C2CCOCC2)no1 83719873 573611322 /nfs/dbraw/zinc/61/13/22/573611322.db2.gz MTHGZWYJBNEBPJ-UHFFFAOYSA-N -1 0 184.199 0.249 10 0 ACAERM CC(C)[C@H](O)/C=C\C(=O)[O-] 217056329 573611338 /nfs/dbraw/zinc/61/13/38/573611338.db2.gz LQAHXQYTENPOEF-KGJQDRRLSA-N -1 0 144.170 0.644 10 0 ACAERM O=c1ccc2c(=O)[nH][n-]c2o1 96336681 573611388 /nfs/dbraw/zinc/61/13/88/573611388.db2.gz STKMWWGYZPIWPT-UHFFFAOYSA-N -1 0 152.109 0.222 10 0 ACAERM CC1=C[C@H]([C@@H](C)C(=O)[O-])OC1=O 75558486 573611394 /nfs/dbraw/zinc/61/13/94/573611394.db2.gz ZRNHZAAGDVEPFF-PHDIDXHHSA-N -1 0 170.164 0.579 10 0 ACAERM CC[C@@H](C[C@H](C)O)C(=O)[O-] 78749364 573611470 /nfs/dbraw/zinc/61/14/70/573611470.db2.gz SSWKWGMTDDEOIZ-WDSKDSINSA-N -1 0 146.186 0.868 10 0 ACAERM O=C([O-])CCN1C(=O)N[C@H]2CCC[C@H]21 257837434 573611495 /nfs/dbraw/zinc/61/14/95/573611495.db2.gz IXNYROJSNNPTBF-NKWVEPMBSA-N -1 0 198.222 0.407 10 0 ACAERM O=C([O-])C1(CCCO)CC1 78749645 573611527 /nfs/dbraw/zinc/61/15/27/573611527.db2.gz UUAYMNFJWCIILR-UHFFFAOYSA-N -1 0 144.170 0.624 10 0 ACAERM CC(C)CC[C@H](O)C(=O)[O-] 78749285 573611539 /nfs/dbraw/zinc/61/15/39/573611539.db2.gz PFEZQIWIVSFGSC-LURJTMIESA-N -1 0 146.186 0.868 10 0 ACAERM C[C@H](Nc1ccn(C)n1)[C@@H](C)C(=O)[O-] 86780556 573611567 /nfs/dbraw/zinc/61/15/67/573611567.db2.gz PAJZEKSNGQRJFD-RQJHMYQMSA-N -1 0 197.238 0.941 10 0 ACAERM COC(=O)C[C@@H]1CC[C@H]1C(=O)[O-] 259129329 573611583 /nfs/dbraw/zinc/61/15/83/573611583.db2.gz GAABGOCOICOGMX-NTSWFWBYSA-N -1 0 172.180 0.660 10 0 ACAERM CCn1ncc(CC(=O)[O-])c1N 258067330 573611636 /nfs/dbraw/zinc/61/16/36/573611636.db2.gz SKLWWYCDORVDPO-UHFFFAOYSA-N -1 0 169.184 0.112 10 0 ACAERM CN(CCC(=O)[O-])c1nccn1C 50605158 573611678 /nfs/dbraw/zinc/61/16/78/573611678.db2.gz NLVDIHKWFIKJHM-UHFFFAOYSA-N -1 0 183.211 0.331 10 0 ACAERM C[C@@]12COC(=O)[C@]1(C(=O)[O-])C2 238451889 573622982 /nfs/dbraw/zinc/62/29/82/573622982.db2.gz YYKSWXAONKQOHO-RNFRBKRXSA-N -1 0 156.137 0.024 10 0 ACAERM Cc1ccc(C(=O)[O-])n2ncnc12 238452117 573622361 /nfs/dbraw/zinc/62/23/61/573622361.db2.gz NGUGPGHFANRNGN-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM O=C([O-])CNC(=O)[C@H]1C[C@H]1C1CCC1 308658357 573622471 /nfs/dbraw/zinc/62/24/71/573622471.db2.gz OYZFGJKWSQWKDE-YUMQZZPRSA-N -1 0 197.234 0.623 10 0 ACAERM Cc1cccc2c(C(=O)[O-])c(=O)on12 238452435 573622490 /nfs/dbraw/zinc/62/24/90/573622490.db2.gz FHHDKQFCZQVNQA-UHFFFAOYSA-N -1 0 193.158 0.899 10 0 ACAERM CCOc1ccncc1[C@H](O)C(=O)[O-] 308650542 573628965 /nfs/dbraw/zinc/62/89/65/573628965.db2.gz JXBTUUAWLPXJML-QMMMGPOBSA-N -1 0 197.190 0.598 10 0 ACAERM CC(=O)C[C@@H]1C[C@@H](C(=O)[O-])[C@@H](C)C1=O 238454267 573629164 /nfs/dbraw/zinc/62/91/64/573629164.db2.gz BXWCMGLIIIYUGB-BWZBUEFSSA-N -1 0 198.218 0.891 10 0 ACAERM CCC(CC)(C(=O)[O-])n1cnnn1 86812276 573629199 /nfs/dbraw/zinc/62/91/99/573629199.db2.gz GTWCXGGRRPIAAK-UHFFFAOYSA-N -1 0 184.199 0.273 10 0 ACAERM CC1(C)C[C@@H]([C@H](O)C(=O)[O-])CCO1 75578449 573629279 /nfs/dbraw/zinc/62/92/79/573629279.db2.gz DIVOVIMEQUWDGS-BQBZGAKWSA-N -1 0 188.223 0.637 10 0 ACAERM O=C([O-])CCSc1ncc[nH]1 96551693 573629320 /nfs/dbraw/zinc/62/93/20/573629320.db2.gz MQMGUAXRMKBBKR-UHFFFAOYSA-N -1 0 172.209 0.977 10 0 ACAERM CCc1cnc(N[C@H](C)C(=O)[O-])nc1 259132472 573629398 /nfs/dbraw/zinc/62/93/98/573629398.db2.gz CUZFZOJPFFJDSA-ZCFIWIBFSA-N -1 0 195.222 0.924 10 0 ACAERM O=C([O-])CCN1C=CSCC1=O 96540398 573629410 /nfs/dbraw/zinc/62/94/10/573629410.db2.gz QSZPHFOKSVJQMK-UHFFFAOYSA-N -1 0 187.220 0.508 10 0 ACAERM CC(C)(O)C(=O)OC(C)(C)C(=O)[O-] 75579500 573629495 /nfs/dbraw/zinc/62/94/95/573629495.db2.gz ZBJIXYVFZIHPCH-UHFFFAOYSA-N -1 0 190.195 0.164 10 0 ACAERM Cc1cc(C)nc(C[C@@H](O)C(=O)[O-])c1 238459049 573632139 /nfs/dbraw/zinc/63/21/39/573632139.db2.gz LFUCQIQZORCDQD-SECBINFHSA-N -1 0 195.218 0.686 10 0 ACAERM C[C@]12O[C@@]1(C)[C@@H](C(=O)[O-])CC2=O 238459174 573632340 /nfs/dbraw/zinc/63/23/40/573632340.db2.gz UQSOXUFIMRFTLS-BTZDVCGTSA-N -1 0 170.164 0.208 10 0 ACAERM CC(=O)N1C[C@H](C)[C@H](C)[C@@H]1C(=O)[O-] 238459636 573632365 /nfs/dbraw/zinc/63/23/65/573632365.db2.gz VRYVPJIGEWWLJB-VMHSAVOQSA-N -1 0 185.223 0.574 10 0 ACAERM O=C([O-])c1n[nH]c([C@@H]2CCSC2)n1 258074894 573632405 /nfs/dbraw/zinc/63/24/05/573632405.db2.gz LTKSWAJAAFATOR-SCSAIBSYSA-N -1 0 199.235 0.723 10 0 ACAERM CCC[C@@H]1COC[C@@]1(O)CC(=O)[O-] 687964029 573632587 /nfs/dbraw/zinc/63/25/87/573632587.db2.gz IWMCHSHFAKFREC-APPZFPTMSA-N -1 0 188.223 0.639 10 0 ACAERM C[C@@H]1C[C@H](O)C[C@@H](C(=O)[O-])C1 238454899 573632682 /nfs/dbraw/zinc/63/26/82/573632682.db2.gz ZJVHVKWJANGZPW-ACZMJKKPSA-N -1 0 158.197 0.868 10 0 ACAERM C[C@H]1[C@H](CC(=O)[O-])CC(=O)N1C1CC1 238460769 573638416 /nfs/dbraw/zinc/63/84/16/573638416.db2.gz ORNDLMWZFPNOHY-BQBZGAKWSA-N -1 0 197.234 0.861 10 0 ACAERM COc1cc(C(=O)[O-])c(N)c(OC)n1 96866500 573638785 /nfs/dbraw/zinc/63/87/85/573638785.db2.gz VXAKNVXRAHJVAB-UHFFFAOYSA-N -1 0 198.178 0.379 10 0 ACAERM CC[C@@H]1CN(CCC(=O)[O-])C(=O)N1 259536993 573638913 /nfs/dbraw/zinc/63/89/13/573638913.db2.gz SNIABFFIQYZWOV-ZCFIWIBFSA-N -1 0 186.211 0.265 10 0 ACAERM O=C([O-])[C@]1(O)CCc2cc(O)ccc21 257844944 573638927 /nfs/dbraw/zinc/63/89/27/573638927.db2.gz NISOENNMZDVUGX-JTQLQIEISA-N -1 0 194.186 0.611 10 0 ACAERM C[C@H]1[C@@H](C(=O)[O-])CCC[C@H]1O 238461686 573639065 /nfs/dbraw/zinc/63/90/65/573639065.db2.gz XCFNMYYCIQANNW-LYFYHCNISA-N -1 0 158.197 0.868 10 0 ACAERM Cc1nn2c(c1C(=O)[O-])NC(=O)CC2 75597515 573639137 /nfs/dbraw/zinc/63/91/37/573639137.db2.gz OQKXZVTWXZASSS-UHFFFAOYSA-N -1 0 195.178 0.232 10 0 ACAERM CC(C)Cn1c(C(=O)[O-])c[nH]c1=O 75586900 573639251 /nfs/dbraw/zinc/63/92/51/573639251.db2.gz LNGZJZMHPDYCFT-UHFFFAOYSA-N -1 0 184.195 0.943 10 0 ACAERM C[C@H](CC(=O)[O-])SC(N)=S 238461700 573639279 /nfs/dbraw/zinc/63/92/79/573639279.db2.gz SDFFHJRGMGZMHU-GSVOUGTGSA-N -1 0 179.266 0.826 10 0 ACAERM CC(C)N1C(=O)C2CC(C2)[C@H]1C(=O)[O-] 257841267 573656254 /nfs/dbraw/zinc/65/62/54/573656254.db2.gz MFPHQMGGCCEGFC-RRQHEKLDSA-N -1 0 197.234 0.716 10 0 ACAERM CN1C[C@@H]2CC[C@H](C(=O)[O-])CN2C1=O 257842005 573656266 /nfs/dbraw/zinc/65/62/66/573656266.db2.gz KKGPHFGQIMNCRH-BQBZGAKWSA-N -1 0 198.222 0.217 10 0 ACAERM C[C@@H]1C[C@@H]1c1noc(=NN)[n-]1 83810404 573655529 /nfs/dbraw/zinc/65/55/29/573655529.db2.gz HLZRVQVMMIZRLG-DMTCNVIQSA-N -1 0 154.173 0.479 10 0 ACAERM O=C([O-])CC1(n2cnnc2)CCC1 86852864 573655722 /nfs/dbraw/zinc/65/57/22/573655722.db2.gz AZNWANAPOOUDJN-UHFFFAOYSA-N -1 0 181.195 0.632 10 0 ACAERM C[C@]1(C(=O)[O-])CC=C[C@@H]1CO 238458198 573655727 /nfs/dbraw/zinc/65/57/27/573655727.db2.gz DRCOKLIFCRPDHQ-SVRRBLITSA-N -1 0 156.181 0.646 10 0 ACAERM C[C@H]1Cc2c(C(=O)[O-])nn(C)c2C1 238458400 573655777 /nfs/dbraw/zinc/65/57/77/573655777.db2.gz OMTYPLVLSYQRIC-YFKPBYRVSA-N -1 0 180.207 0.853 10 0 ACAERM O=C([O-])C1OCCCCO1 258081438 573655785 /nfs/dbraw/zinc/65/57/85/573655785.db2.gz ICCQQQNSMRUPKS-UHFFFAOYSA-N -1 0 146.142 0.224 10 0 ACAERM CCCc1cnc([C@H](N)C(=O)[O-])nc1 258081008 573655895 /nfs/dbraw/zinc/65/58/95/573655895.db2.gz MIOGUAVTFZQQQZ-ZETCQYMHSA-N -1 0 195.222 0.514 10 0 ACAERM CNC(=O)NC1(CC(=O)[O-])CCC1 86852705 573656010 /nfs/dbraw/zinc/65/60/10/573656010.db2.gz MZHQWBJJCRPTPH-UHFFFAOYSA-N -1 0 186.211 0.313 10 0 ACAERM CCn1ncc(C(=O)[O-])c1C(C)=O 75620233 573656071 /nfs/dbraw/zinc/65/60/71/573656071.db2.gz MZSWZDVMWQFGOE-UHFFFAOYSA-N -1 0 182.179 0.804 10 0 ACAERM CC(C)N1C(=O)C2CC(C2)[C@@H]1C(=O)[O-] 257841266 573656093 /nfs/dbraw/zinc/65/60/93/573656093.db2.gz MFPHQMGGCCEGFC-KAVNDROISA-N -1 0 197.234 0.716 10 0 ACAERM N[C@H](C(F)(F)F)C1(C(=O)[O-])CC1 259543160 573656153 /nfs/dbraw/zinc/65/61/53/573656153.db2.gz BWXVNBSDEFOZQP-VKHMYHEASA-N -1 0 183.129 0.741 10 0 ACAERM C[C@@]1(c2nc(C(=O)[O-])n[nH]2)CCCO1 257841422 573656176 /nfs/dbraw/zinc/65/61/76/573656176.db2.gz BVWXVOYWZZDCPR-QMMMGPOBSA-N -1 0 197.194 0.529 10 0 ACAERM O=C([O-])[C@]1(C2CCC2)COCCC1=O 236439844 573656188 /nfs/dbraw/zinc/65/61/88/573656188.db2.gz HVYKMEHFPUXJEU-JTQLQIEISA-N -1 0 198.218 0.847 10 0 ACAERM C[C@@H]1C[C@@H]1c1n[nH]c(=O)[n-]1 83811088 573656355 /nfs/dbraw/zinc/65/63/55/573656355.db2.gz GXHPJNQTFPJTJY-DMTCNVIQSA-N -1 0 139.158 0.221 10 0 ACAERM CC(C)OC(=O)c1oncc1C(=O)[O-] 258082226 573656400 /nfs/dbraw/zinc/65/64/00/573656400.db2.gz INKRDIHMVOXSIN-UHFFFAOYSA-N -1 0 199.162 0.938 10 0 ACAERM N[C@H](C(=O)[O-])c1nccc(C2CC2)n1 259543232 573656557 /nfs/dbraw/zinc/65/65/57/573656557.db2.gz BYAPTKFTYAPHAS-ZETCQYMHSA-N -1 0 193.206 0.438 10 0 ACAERM CCc1csc([C@@H](N)C(=O)[O-])n1 259543195 573656569 /nfs/dbraw/zinc/65/65/69/573656569.db2.gz BXNOIGIQHDVFCJ-RXMQYKEDSA-N -1 0 186.236 0.790 10 0 ACAERM O=C([O-])c1occc1N1CCOCC1 75624492 573656586 /nfs/dbraw/zinc/65/65/86/573656586.db2.gz QCOHYFKLVGDAMW-UHFFFAOYSA-N -1 0 197.190 0.814 10 0 ACAERM CN1C[C@@H]2CC[C@@H](C(=O)[O-])CN2C1=O 257842011 573656602 /nfs/dbraw/zinc/65/66/02/573656602.db2.gz KKGPHFGQIMNCRH-RQJHMYQMSA-N -1 0 198.222 0.217 10 0 ACAERM O=C([O-])c1nc[nH]c1-c1cn[nH]c1 75621036 573656697 /nfs/dbraw/zinc/65/66/97/573656697.db2.gz GHBZREGXNRWMOH-UHFFFAOYSA-N -1 0 178.151 0.498 10 0 ACAERM C[C@]1(C(F)(F)F)[C@@H](CO)[C@H]1C(=O)[O-] 257841636 573656723 /nfs/dbraw/zinc/65/67/23/573656723.db2.gz MIOIUGQPEMQIGF-FKZODXBYSA-N -1 0 198.140 0.878 10 0 ACAERM C[C@H]1CCc2c([nH][nH]c2=O)C1 238458537 573656729 /nfs/dbraw/zinc/65/67/29/573656729.db2.gz JWSZVFXZUZSLCB-NTSWFWBYSA-N -1 0 152.197 0.908 10 0 ACAERM CCCN1C(=O)C2CC(C2)[C@H]1C(=O)[O-] 257841274 573657007 /nfs/dbraw/zinc/65/70/07/573657007.db2.gz MFTTYIZCNWCZIG-RRQHEKLDSA-N -1 0 197.234 0.718 10 0 ACAERM C[C@]1(C(F)(F)F)[C@@H](CO)[C@@H]1C(=O)[O-] 257841642 573657014 /nfs/dbraw/zinc/65/70/14/573657014.db2.gz MIOIUGQPEMQIGF-RPDRRWSUSA-N -1 0 198.140 0.878 10 0 ACAERM COCC[C@@H]1OC[C@@H](CC(=O)[O-])O1 258864320 573663566 /nfs/dbraw/zinc/66/35/66/573663566.db2.gz SZQOJHOUMXPKQC-HTRCEHHLSA-N -1 0 190.195 0.239 10 0 ACAERM Cc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1 238472967 573663593 /nfs/dbraw/zinc/66/35/93/573663593.db2.gz ZWIZOEXNIWVKQN-UHFFFAOYSA-N -1 0 191.190 0.107 10 0 ACAERM O=C([O-])CNC1=N[C@@H]2CCCC[C@@H]2O1 257844312 573663761 /nfs/dbraw/zinc/66/37/61/573663761.db2.gz COBTUXXRUCCZMS-RQJHMYQMSA-N -1 0 198.222 0.358 10 0 ACAERM C[C@@H]1NC(=O)CCC[C@H]1CC(=O)[O-] 238474212 573668725 /nfs/dbraw/zinc/66/87/25/573668725.db2.gz YTHWWTMHWBICAV-BQBZGAKWSA-N -1 0 185.223 0.766 10 0 ACAERM Cc1cc(CC(=O)[O-])oc(=O)c1 238474215 573668898 /nfs/dbraw/zinc/66/88/98/573668898.db2.gz GOTYZNLWFVGUMV-UHFFFAOYSA-N -1 0 168.148 0.575 10 0 ACAERM CC[C@@H]1OC[C@@H](CC(=O)[O-])O1 258861305 573669023 /nfs/dbraw/zinc/66/90/23/573669023.db2.gz SVLNNZFXAWJMLM-IYSWYEEDSA-N -1 0 160.169 0.613 10 0 ACAERM O=C(CF)[N-]C(=O)c1ccccc1 144560101 573669080 /nfs/dbraw/zinc/66/90/80/573669080.db2.gz FVQDHJLLNGDWKB-UHFFFAOYSA-N -1 0 181.166 0.913 10 0 ACAERM CCCCc1nc(N)cc(=O)[nH]1 83825633 573669205 /nfs/dbraw/zinc/66/92/05/573669205.db2.gz GHPRIJKZCKTDNH-UHFFFAOYSA-N -1 0 167.212 0.695 10 0 ACAERM C[C@@H](CC(=O)NC1CC1)C(=O)[O-] 258862723 573669213 /nfs/dbraw/zinc/66/92/13/573669213.db2.gz YSVWHSVPWNDHIR-YFKPBYRVSA-N -1 0 171.196 0.376 10 0 ACAERM Cc1cc(=O)n([C@H]2CCCC[C@H]2O)[n-]1 108029357 573679300 /nfs/dbraw/zinc/67/93/00/573679300.db2.gz JXBXICFIRPZKPK-DTWKUNHWSA-N -1 0 196.250 0.898 10 0 ACAERM CCNc1cc(NCC(=O)[O-])ncn1 258877242 573679521 /nfs/dbraw/zinc/67/95/21/573679521.db2.gz DNXUFEOIYOKVQY-UHFFFAOYSA-N -1 0 196.210 0.405 10 0 ACAERM O=C([O-])/C=C/N[C@H]1CCO[C@@H]1C1CC1 236444675 573679538 /nfs/dbraw/zinc/67/95/38/573679538.db2.gz NXRNFOPAHOBGLQ-SFQDRPESSA-N -1 0 197.234 0.742 10 0 ACAERM CCOC(=O)c1cccn([O-])c1=O 259548985 573679704 /nfs/dbraw/zinc/67/97/04/573679704.db2.gz UCMSXRYKGDIDTB-UHFFFAOYSA-N -1 0 183.163 0.262 10 0 ACAERM O=C([O-])c1ccc(NC/C=C\CO)o1 717528477 573679740 /nfs/dbraw/zinc/67/97/40/573679740.db2.gz XPLXLEFPOGAXJU-UPHRSURJSA-N -1 0 197.190 0.938 10 0 ACAERM C[C@@H](C(=O)[O-])N1C[C@@H](C)N(C)C1=O 259551548 573682038 /nfs/dbraw/zinc/68/20/38/573682038.db2.gz UAMNHXRAGLZLOM-RITPCOANSA-N -1 0 186.211 0.215 10 0 ACAERM O=C([O-])Cc1cn2c(n1)[C@@H](O)CCC2 257847190 573682044 /nfs/dbraw/zinc/68/20/44/573682044.db2.gz NVXADQCHPBOWBZ-ZETCQYMHSA-N -1 0 196.206 0.337 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1CNc2ccccc21 259551544 573682051 /nfs/dbraw/zinc/68/20/51/573682051.db2.gz UGYKFDXBAGTNRV-VXNVDRBHSA-N -1 0 193.202 0.641 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1c1nnns1 259551650 573682084 /nfs/dbraw/zinc/68/20/84/573682084.db2.gz UBQSHGMSTJISHZ-HRFVKAFMSA-N -1 0 171.181 0.121 10 0 ACAERM O=C([O-])/C=C/NCc1ccoc1 236444095 573682099 /nfs/dbraw/zinc/68/20/99/573682099.db2.gz POCOHPDCEUFFSF-HNQUOIGGSA-N -1 0 167.164 0.968 10 0 ACAERM Cc1ncc(CCO)c(C(=O)[O-])c1O 238469772 573682146 /nfs/dbraw/zinc/68/21/46/573682146.db2.gz DOVZDQFAZIZWBT-UHFFFAOYSA-N -1 0 197.190 0.329 10 0 ACAERM COc1ccncc1OCC(=O)[O-] 214943848 573682162 /nfs/dbraw/zinc/68/21/62/573682162.db2.gz NTQJXLLQFYQGRN-UHFFFAOYSA-N -1 0 183.163 0.554 10 0 ACAERM C[C@@H]1CN([C@H](C)C(=O)[O-])C(=O)N1C 259551545 573682183 /nfs/dbraw/zinc/68/21/83/573682183.db2.gz UAMNHXRAGLZLOM-PHDIDXHHSA-N -1 0 186.211 0.215 10 0 ACAERM O=C([O-])[C@@H]1C[C@@H]1c1nnns1 259551654 573682209 /nfs/dbraw/zinc/68/22/09/573682209.db2.gz UBQSHGMSTJISHZ-STHAYSLISA-N -1 0 171.181 0.121 10 0 ACAERM C[C@]1(CC(=O)[O-])OCCS1 238469751 573682237 /nfs/dbraw/zinc/68/22/37/573682237.db2.gz LCQBDXMDALGODW-LURJTMIESA-N -1 0 162.210 0.941 10 0 ACAERM C[C@@]1(CC(=O)[O-])C(=O)CC[C@@H]1O 238469913 573682257 /nfs/dbraw/zinc/68/22/57/573682257.db2.gz PGHKUFMASDEVKW-XNCJUZBTSA-N -1 0 172.180 0.191 10 0 ACAERM COc1cc(C)ncc1OCC(=O)[O-] 214943774 573682540 /nfs/dbraw/zinc/68/25/40/573682540.db2.gz MZTLADOISGGZCC-UHFFFAOYSA-N -1 0 197.190 0.862 10 0 ACAERM O=C([O-])C(=O)Nc1ccc(F)cn1 83853197 573682623 /nfs/dbraw/zinc/68/26/23/573682623.db2.gz LITNVAOVTWMZNS-UHFFFAOYSA-N -1 0 184.126 0.244 10 0 ACAERM CCc1ncc(CCC(=O)[O-])c(N)n1 214931581 573682669 /nfs/dbraw/zinc/68/26/69/573682669.db2.gz WFTZWDNZNUPJEW-UHFFFAOYSA-N -1 0 195.222 0.638 10 0 ACAERM C[C@@]1(CC(=O)[O-])C(=O)CC[C@H]1O 238470034 573686202 /nfs/dbraw/zinc/68/62/02/573686202.db2.gz PGHKUFMASDEVKW-XRGYYRRGSA-N -1 0 172.180 0.191 10 0 ACAERM Cn1cc(C(=O)[O-])nc1F 258510921 573686606 /nfs/dbraw/zinc/68/66/06/573686606.db2.gz LJBDMNNPGKGZCR-UHFFFAOYSA-N -1 0 144.105 0.257 10 0 ACAERM CC(C)Oc1nc(C(=O)[O-])cn1C 257847647 573686672 /nfs/dbraw/zinc/68/66/72/573686672.db2.gz AUPGUMPMYWWRDO-UHFFFAOYSA-N -1 0 184.195 0.906 10 0 ACAERM Cc1nccc([C@H]2C[C@@H]2C(=O)[O-])n1 124884695 573686695 /nfs/dbraw/zinc/68/66/95/573686695.db2.gz AOHCKPLWFKGCDK-BQBZGAKWSA-N -1 0 178.191 0.973 10 0 ACAERM C[C@@]1(C(=O)[O-])O[C@@H]1C1=CCCCO1 238481573 573697040 /nfs/dbraw/zinc/69/70/40/573697040.db2.gz MZHNGRWANUMQPD-VXNVDRBHSA-N -1 0 184.191 0.923 10 0 ACAERM Cc1ccc([C@@H](O)[C@H](O)C(=O)[O-])cc1 238481997 573697196 /nfs/dbraw/zinc/69/71/96/573697196.db2.gz JLMFNGHAGWIJMM-BDAKNGLRSA-N -1 0 196.202 0.474 10 0 ACAERM Cc1nn(-c2ncccn2)c(C)c1[O-] 83893153 573697224 /nfs/dbraw/zinc/69/72/24/573697224.db2.gz ZADQWVKBHYAKOA-UHFFFAOYSA-N -1 0 190.206 0.985 10 0 ACAERM CCCN1C[C@](C)(C(=O)[O-])OC1=O 258088461 573697227 /nfs/dbraw/zinc/69/72/27/573697227.db2.gz UJUJAWCGEIPJCP-MRVPVSSYSA-N -1 0 187.195 0.692 10 0 ACAERM O=C([O-])CN1NCc2ccccc21 258088380 573697336 /nfs/dbraw/zinc/69/73/36/573697336.db2.gz WNFUVBKGMBFPDH-UHFFFAOYSA-N -1 0 178.191 0.596 10 0 ACAERM Cc1cc([O-])cc2c1C(=O)C(=O)O2 238481371 573697345 /nfs/dbraw/zinc/69/73/45/573697345.db2.gz OLVPZIWVZOFWEK-UHFFFAOYSA-N -1 0 178.143 0.802 10 0 ACAERM C[C@H](Cc1ccn(C)c(=O)c1)C(=O)[O-] 257848041 573697589 /nfs/dbraw/zinc/69/75/89/573697589.db2.gz OCJBGBZMGAAKIG-SSDOTTSWSA-N -1 0 195.218 0.649 10 0 ACAERM O=C([O-])C[C@@H]1CCCN(C2CC2)C1=O 257848837 573697637 /nfs/dbraw/zinc/69/76/37/573697637.db2.gz DKHPLMBJIYTEQT-ZETCQYMHSA-N -1 0 197.234 0.862 10 0 ACAERM O=C([O-])[C@@H]1CO[C@@H](C2CCC2)O1 257848284 573698155 /nfs/dbraw/zinc/69/81/55/573698155.db2.gz ARYOQDNMVUHHSM-POYBYMJQSA-N -1 0 172.180 0.613 10 0 ACAERM O=C([O-])[C@H]1CO[C@H](C2CCC2)O1 257848285 573698329 /nfs/dbraw/zinc/69/83/29/573698329.db2.gz ARYOQDNMVUHHSM-SVRRBLITSA-N -1 0 172.180 0.613 10 0 ACAERM Nc1c(CC(=O)[O-])cnn1C1CCC1 257848744 573698361 /nfs/dbraw/zinc/69/83/61/573698361.db2.gz AUPXAPOKOYHIOZ-UHFFFAOYSA-N -1 0 195.222 0.817 10 0 ACAERM O=C([O-])C[C@H]1CCCN(C2CC2)C1=O 257848835 573698462 /nfs/dbraw/zinc/69/84/62/573698462.db2.gz DKHPLMBJIYTEQT-SSDOTTSWSA-N -1 0 197.234 0.862 10 0 ACAERM Cc1nn(CCO)c(C)c1[O-] 83893137 573698721 /nfs/dbraw/zinc/69/87/21/573698721.db2.gz LVAJSHKABDNXIU-UHFFFAOYSA-N -1 0 156.185 0.198 10 0 ACAERM Cn1nc(C(=O)[O-])cc1[C@@H]1CCOC1 257848921 573698842 /nfs/dbraw/zinc/69/88/42/573698842.db2.gz DMGLLQLKAQOCPB-ZCFIWIBFSA-N -1 0 196.206 0.622 10 0 ACAERM O=C([O-])[C@@H](CNO)C(F)(F)F 236532734 573706586 /nfs/dbraw/zinc/70/65/86/573706586.db2.gz IADAKZFBZBKNRG-UWTATZPHSA-N -1 0 173.090 0.228 10 0 ACAERM C[C@H]1C[C@@](NC=O)(C(=O)[O-])CS1 86937501 573706592 /nfs/dbraw/zinc/70/65/92/573706592.db2.gz FCVKDBMKGXJRNG-FSPLSTOPSA-N -1 0 189.236 0.081 10 0 ACAERM O=Cc1nc(C(=O)[O-])c2ccccn12 75844217 573706659 /nfs/dbraw/zinc/70/66/59/573706659.db2.gz MWFRSBNNLCXTIE-UHFFFAOYSA-N -1 0 190.158 0.845 10 0 ACAERM O=C([O-])CN1CCc2c(O)cccc21 108241845 573706664 /nfs/dbraw/zinc/70/66/64/573706664.db2.gz FUCOACVTBASAFV-UHFFFAOYSA-N -1 0 193.202 0.839 10 0 ACAERM O=C([O-])[C@H](O)CCC1CC1 236539530 573706692 /nfs/dbraw/zinc/70/66/92/573706692.db2.gz NNAAGVYALAJUAI-ZCFIWIBFSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H](C(=O)[O-])C1OCCO1 108263934 573706719 /nfs/dbraw/zinc/70/67/19/573706719.db2.gz DRNPUGNSVSWZMP-SCSAIBSYSA-N -1 0 146.142 0.080 10 0 ACAERM Cc1c(C(=O)[O-])ccn1CCO 108236089 573706863 /nfs/dbraw/zinc/70/68/63/573706863.db2.gz AMFIHNHKWXPNSP-UHFFFAOYSA-N -1 0 169.180 0.487 10 0 ACAERM CC(C)C(=O)Nc1nc(C(=O)[O-])co1 108255706 573706947 /nfs/dbraw/zinc/70/69/47/573706947.db2.gz VOHSYWWPGCGDGT-UHFFFAOYSA-N -1 0 198.178 0.967 10 0 ACAERM CC1(C)C=CC(=O)O[C@@H]1C(=O)[O-] 223299530 573706986 /nfs/dbraw/zinc/70/69/86/573706986.db2.gz WLVOEANONNOJGP-ZCFIWIBFSA-N -1 0 170.164 0.579 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCCC[C@H]1O 236530983 573707009 /nfs/dbraw/zinc/70/70/09/573707009.db2.gz CRMAIFBLKZVGJR-VFPASMGPSA-N -1 0 199.250 0.725 10 0 ACAERM O=S(=O)([O-])[C@@H](O)[C@H]1CC=CCC1 236544123 573707192 /nfs/dbraw/zinc/70/71/92/573707192.db2.gz BGHWSYZLRXTAOQ-NKWVEPMBSA-N -1 0 192.236 0.549 10 0 ACAERM C[C@@H]1NC(=O)[C@@H](C(=O)[O-])C1(C)C 238477251 573707210 /nfs/dbraw/zinc/70/72/10/573707210.db2.gz CDGDXSOMUBCCSC-WHFBIAKZSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H]1C[C@](O)([C@H](F)C(=O)[O-])CS1 86940800 573712374 /nfs/dbraw/zinc/71/23/74/573712374.db2.gz NTEIIITUJUPLLL-WYDQCIBASA-N -1 0 194.227 0.666 10 0 ACAERM CCC1=C(CC(=O)[O-])COC1=O 197508953 573711446 /nfs/dbraw/zinc/71/14/46/573711446.db2.gz ZDWQFPBSVQFSQF-UHFFFAOYSA-N -1 0 170.164 0.725 10 0 ACAERM C[C@@H]1C[C@](O)(C(=O)[O-])CS1 86940590 573711460 /nfs/dbraw/zinc/71/14/60/573711460.db2.gz SUHCGTKRINZMAF-INEUFUBQSA-N -1 0 162.210 0.328 10 0 ACAERM O=C([O-])NC1CCC(O)CC1 33799516 573711462 /nfs/dbraw/zinc/71/14/62/573711462.db2.gz YQXQEGIOBJAABC-UHFFFAOYSA-N -1 0 159.185 0.558 10 0 ACAERM COc1cnc(OC)c(C(=O)[O-])n1 108267235 573711487 /nfs/dbraw/zinc/71/14/87/573711487.db2.gz JBGZJSLGEZJQTI-UHFFFAOYSA-N -1 0 184.151 0.192 10 0 ACAERM O=C([O-])/C=C/NC[C@H]1CCC[C@@H]1O 236546749 573711538 /nfs/dbraw/zinc/71/15/38/573711538.db2.gz RHXSJBYJEUSOHM-VWFQECGMSA-N -1 0 185.223 0.335 10 0 ACAERM Cc1cn2cnc(C(=O)[O-])c2o1 108264923 573711584 /nfs/dbraw/zinc/71/15/84/573711584.db2.gz VHOQSDIABNYYPI-UHFFFAOYSA-N -1 0 166.136 0.934 10 0 ACAERM O=C([O-])c1cc2cnoc2cn1 108264707 573711601 /nfs/dbraw/zinc/71/16/01/573711601.db2.gz FILUYGPGLNJBSG-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM Nc1nnc2cc(C(=O)[O-])ccn12 108266183 573711603 /nfs/dbraw/zinc/71/16/03/573711603.db2.gz WCGAPZHDQPCZOH-UHFFFAOYSA-N -1 0 178.151 0.010 10 0 ACAERM O=C([O-])c1ncn2cccc(O)c12 258096665 573711663 /nfs/dbraw/zinc/71/16/63/573711663.db2.gz DQTPJFKIQGWQKP-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM C[C@@H]1C[C@](O)([C@@H](C)C(=O)[O-])CS1 86940730 573711696 /nfs/dbraw/zinc/71/16/96/573711696.db2.gz OTUNCLHPTIZTKB-GKROBHDKSA-N -1 0 190.264 0.964 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])n1cc[nH]c1=O 108267304 573711705 /nfs/dbraw/zinc/71/17/05/573711705.db2.gz SPQBFHFXWVTRNJ-LURJTMIESA-N -1 0 184.195 0.870 10 0 ACAERM O=C([O-])c1ccc2cnoc2n1 108264705 573711713 /nfs/dbraw/zinc/71/17/13/573711713.db2.gz DXRURVAKIWCOKD-UHFFFAOYSA-N -1 0 164.120 0.921 10 0 ACAERM CN1Cc2c[nH]c(C(=O)[O-])c2C1 108264950 573711731 /nfs/dbraw/zinc/71/17/31/573711731.db2.gz VZKPBHOKZNYERI-UHFFFAOYSA-N -1 0 166.180 0.658 10 0 ACAERM Nc1ncnc(Cl)c1C(=O)[O-] 108265690 573711816 /nfs/dbraw/zinc/71/18/16/573711816.db2.gz HVTORSQIIBJSON-UHFFFAOYSA-N -1 0 173.559 0.410 10 0 ACAERM O=C([O-])c1ncc2occn12 108264085 573711951 /nfs/dbraw/zinc/71/19/51/573711951.db2.gz IPPQXJFQCBFYLS-UHFFFAOYSA-N -1 0 152.109 0.626 10 0 ACAERM O=C([O-])/C=C/NC[C@@H]1CCCC[C@@H]1O 236549328 573714069 /nfs/dbraw/zinc/71/40/69/573714069.db2.gz CRMAIFBLKZVGJR-MUNZNRDXSA-N -1 0 199.250 0.725 10 0 ACAERM O=C([O-])c1cc(F)c2oc(=O)[nH]c2c1 108269982 573714171 /nfs/dbraw/zinc/71/41/71/573714171.db2.gz MLBJKYLWZSOWQR-UHFFFAOYSA-N -1 0 197.121 0.958 10 0 ACAERM CN1C(=O)[C@@H](C(=O)[O-])c2ccccc21 108268310 573714187 /nfs/dbraw/zinc/71/41/87/573714187.db2.gz RJSABSMHRFHEIE-QMMMGPOBSA-N -1 0 191.186 0.831 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1ncccc1F 75866794 573714272 /nfs/dbraw/zinc/71/42/72/573714272.db2.gz UVNYHHKEDUCDPL-QMMMGPOBSA-N -1 0 185.154 0.513 10 0 ACAERM Cc1n[nH]c(C)c1[C@](C)(O)C(=O)[O-] 75866549 573714286 /nfs/dbraw/zinc/71/42/86/573714286.db2.gz XELNGUPSYWCCAM-QMMMGPOBSA-N -1 0 184.195 0.319 10 0 ACAERM O=C([O-])c1cnnn1-c1ccc[nH]1 83963926 573714294 /nfs/dbraw/zinc/71/42/94/573714294.db2.gz IBQIAMDBYYKNDI-UHFFFAOYSA-N -1 0 178.151 0.294 10 0 ACAERM CC(=O)NCc1cc(C(=O)[O-])ccn1 122249215 573714310 /nfs/dbraw/zinc/71/43/10/573714310.db2.gz XUJPEIINQNAZEI-UHFFFAOYSA-N -1 0 194.190 0.416 10 0 ACAERM Cc1n[nH]cc1[C@@](C)(O)C(=O)[O-] 75866531 573714317 /nfs/dbraw/zinc/71/43/17/573714317.db2.gz TWWHQQFEERNUPC-SSDOTTSWSA-N -1 0 170.168 0.010 10 0 ACAERM C[C@](O)(C(=O)[O-])c1cccc(N)c1 75866539 573714329 /nfs/dbraw/zinc/71/43/29/573714329.db2.gz XMVABXVVULJQAE-SECBINFHSA-N -1 0 181.191 0.561 10 0 ACAERM Cc1nc([C@@](C)(O)C(=O)[O-])n(C)c1C 75866996 573714357 /nfs/dbraw/zinc/71/43/57/573714357.db2.gz GNHMIOILHYEWOX-SECBINFHSA-N -1 0 198.222 0.329 10 0 ACAERM C[C@H]1C[C@@H](C(=O)[O-])CCN1N=O 238492820 573714370 /nfs/dbraw/zinc/71/43/70/573714370.db2.gz SXCALQCRQWOIKI-WDSKDSINSA-N -1 0 172.184 0.853 10 0 ACAERM O=C([O-])c1cccc2c1C[C@H](O)CO2 257855092 573714371 /nfs/dbraw/zinc/71/43/71/573714371.db2.gz PUPJGSQGBFDICH-LURJTMIESA-N -1 0 194.186 0.681 10 0 ACAERM Cc1ccc(N)c(C(=O)C(=O)[O-])c1 75865845 573714434 /nfs/dbraw/zinc/71/44/34/573714434.db2.gz DXZLRPPJJYDJGK-UHFFFAOYSA-N -1 0 179.175 0.845 10 0 ACAERM O=C([O-])[C@@H]1CC2(CC2)N(C2CC2)C1=O 257855073 573714456 /nfs/dbraw/zinc/71/44/56/573714456.db2.gz PUHNFCBBUXPPJJ-SSDOTTSWSA-N -1 0 195.218 0.615 10 0 ACAERM O=C([O-])c1c(F)ccc2[nH]c(=O)oc12 108269985 573714638 /nfs/dbraw/zinc/71/46/38/573714638.db2.gz IBJGLQVKUKUQCW-UHFFFAOYSA-N -1 0 197.121 0.958 10 0 ACAERM CC(C)n1nccc1[C@@](C)(O)C(=O)[O-] 75867346 573714668 /nfs/dbraw/zinc/71/46/68/573714668.db2.gz QNMZHGTWJVHTNC-SECBINFHSA-N -1 0 198.222 0.756 10 0 ACAERM Cc1nc2c(C(=O)[O-])c[nH]c2c(=O)[nH]1 108268931 573714670 /nfs/dbraw/zinc/71/46/70/573714670.db2.gz LTXJJCCHNHHUGF-UHFFFAOYSA-N -1 0 193.162 0.670 10 0 ACAERM Cc1coc([C@@](C)(O)C(=O)[O-])n1 75867393 573714724 /nfs/dbraw/zinc/71/47/24/573714724.db2.gz RQINTJSJMTTXBM-SSDOTTSWSA-N -1 0 171.152 0.275 10 0 ACAERM O=S(=O)([O-])[C@@H](O)c1cncs1 236547947 573714751 /nfs/dbraw/zinc/71/47/51/573714751.db2.gz TUZMOUVCMFUSRJ-SCSAIBSYSA-N -1 0 195.221 0.022 10 0 ACAERM O=C([O-])C1(F)CSC1 108280714 573714757 /nfs/dbraw/zinc/71/47/57/573714757.db2.gz NHECRSQGCYMJJD-UHFFFAOYSA-N -1 0 136.147 0.526 10 0 ACAERM CC(C)c1cc(C(=O)[O-])n[nH]c1=O 83964605 573715538 /nfs/dbraw/zinc/71/55/38/573715538.db2.gz MCICWMDAUSIQQU-UHFFFAOYSA-N -1 0 182.179 0.592 10 0 ACAERM COCc1cc(C(=O)[O-])ns1 257854365 573714835 /nfs/dbraw/zinc/71/48/35/573714835.db2.gz AISNOYPODBTQKP-UHFFFAOYSA-N -1 0 173.193 0.988 10 0 ACAERM Cc1ncc2cnn(CC(=O)[O-])c2n1 108268590 573714893 /nfs/dbraw/zinc/71/48/93/573714893.db2.gz JXGOJEFUUZXNFK-UHFFFAOYSA-N -1 0 192.178 0.219 10 0 ACAERM O=C([O-])[C@H]1CC2(CC2)N(C2CC2)C1=O 257855076 573714906 /nfs/dbraw/zinc/71/49/06/573714906.db2.gz PUHNFCBBUXPPJJ-ZETCQYMHSA-N -1 0 195.218 0.615 10 0 ACAERM CN(C)C(=S)OCCC(=O)[O-] 238318641 573714926 /nfs/dbraw/zinc/71/49/26/573714926.db2.gz UOBISYCXJLZNOC-UHFFFAOYSA-N -1 0 177.225 0.324 10 0 ACAERM CCCn1nncc1CCC(=O)[O-] 83964816 573714966 /nfs/dbraw/zinc/71/49/66/573714966.db2.gz TXVAVGQCJCQSSG-UHFFFAOYSA-N -1 0 183.211 0.705 10 0 ACAERM Cc1[nH]cc2c1OCC(=O)C=C2[O-] 238492672 573714999 /nfs/dbraw/zinc/71/49/99/573714999.db2.gz WWVDJHYOTQPTTB-UHFFFAOYSA-N -1 0 179.175 0.857 10 0 ACAERM CC(C)Cn1[n-]cc(CCO)c1=O 257855206 573715023 /nfs/dbraw/zinc/71/50/23/573715023.db2.gz BSUXLSWOCNOLMX-UHFFFAOYSA-N -1 0 184.239 0.780 10 0 ACAERM CC(C)CNc1nncc(C(=O)[O-])n1 258097212 573715074 /nfs/dbraw/zinc/71/50/74/573715074.db2.gz NOKVRHNGGAXSJQ-UHFFFAOYSA-N -1 0 196.210 0.638 10 0 ACAERM C[C@H](CC(=O)[O-])c1nc[nH]n1 75855671 573715077 /nfs/dbraw/zinc/71/50/77/573715077.db2.gz KXGMWQUVVWBEQT-SCSAIBSYSA-N -1 0 155.157 0.383 10 0 ACAERM C[C@H](CC(=O)[O-])c1nccn1O 75855573 573715141 /nfs/dbraw/zinc/71/51/41/573715141.db2.gz HJZPLFTXIMLTLY-RXMQYKEDSA-N -1 0 170.168 0.699 10 0 ACAERM C[C@@](O)(C(=O)[O-])c1ccc(N)cc1 75866537 573715188 /nfs/dbraw/zinc/71/51/88/573715188.db2.gz BBGRXNOJWKJKGJ-VIFPVBQESA-N -1 0 181.191 0.561 10 0 ACAERM Cc1[nH]cc(C=O)c1C(=O)[O-] 238492432 573715239 /nfs/dbraw/zinc/71/52/39/573715239.db2.gz CIPIOSZVUAHTJC-UHFFFAOYSA-N -1 0 153.137 0.834 10 0 ACAERM CC(C)c1ccnc([C@@H](N)C(=O)[O-])n1 258097220 573715345 /nfs/dbraw/zinc/71/53/45/573715345.db2.gz NOPVXYDSKKLQBM-SSDOTTSWSA-N -1 0 195.222 0.684 10 0 ACAERM Cc1cn2nccc(C(=O)[O-])c2n1 83963832 573715352 /nfs/dbraw/zinc/71/53/52/573715352.db2.gz BERLMRDHNUENKH-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CC(C)n1ccnc1C(=O)C(=O)[O-] 75866159 573715398 /nfs/dbraw/zinc/71/53/98/573715398.db2.gz QERURXJSTOCINK-UHFFFAOYSA-N -1 0 182.179 0.731 10 0 ACAERM CC(C)c1ccnc([C@H](N)C(=O)[O-])n1 258097221 573715462 /nfs/dbraw/zinc/71/54/62/573715462.db2.gz NOPVXYDSKKLQBM-ZETCQYMHSA-N -1 0 195.222 0.684 10 0 ACAERM Cc1n[nH]c(C)c1C(=O)C(=O)[O-] 75865841 573715473 /nfs/dbraw/zinc/71/54/73/573715473.db2.gz CGBLBDHCQOPDLW-UHFFFAOYSA-N -1 0 168.152 0.294 10 0 ACAERM Cc1[nH]ccc1[C@@H]([NH3+])C(=O)[O-] 238493165 573715493 /nfs/dbraw/zinc/71/54/93/573715493.db2.gz ZVOYPKGNORLURS-ZCFIWIBFSA-N -1 0 154.169 0.408 10 0 ACAERM O=C([O-])c1[nH]c(=O)[nH]c1Cl 108285037 573731154 /nfs/dbraw/zinc/73/11/54/573731154.db2.gz HQWSCYFLSSCVRQ-UHFFFAOYSA-N -1 0 162.532 0.055 10 0 ACAERM O=C([O-])C[C@]1(CF)CCOC(=O)O1 223371086 573731267 /nfs/dbraw/zinc/73/12/67/573731267.db2.gz OLSCFCMKNBLLMP-ZETCQYMHSA-N -1 0 192.142 0.726 10 0 ACAERM O=C([O-])Cc1cn(C2CC2)nn1 108286407 573731329 /nfs/dbraw/zinc/73/13/29/573731329.db2.gz GNDKIYLTTXAAEK-UHFFFAOYSA-N -1 0 167.168 0.240 10 0 ACAERM CCC[C@H]1[C@H](C(=O)[O-])CC(=O)N1C 258895304 573731422 /nfs/dbraw/zinc/73/14/22/573731422.db2.gz UPCOUGXMGNQDLU-RQJHMYQMSA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)Cc1cc(C(=O)[O-])n[nH]c1=O 83983305 573731591 /nfs/dbraw/zinc/73/15/91/573731591.db2.gz XQKADYPFORDWMM-UHFFFAOYSA-N -1 0 196.206 0.667 10 0 ACAERM C[C@H](O)c1cc(C(=O)[O-])c(O)cc1O 258110848 573731653 /nfs/dbraw/zinc/73/16/53/573731653.db2.gz POCXNKMVZCQRCK-BYPYZUCNSA-N -1 0 198.174 0.849 10 0 ACAERM Nc1[nH][nH]c(=O)c1-c1ccncc1 258895157 573731813 /nfs/dbraw/zinc/73/18/13/573731813.db2.gz UNNPZVUKLSUHSS-UHFFFAOYSA-N -1 0 176.179 0.760 10 0 ACAERM CC(C)c1cc(C(=O)[O-])nn(C)c1=O 83983306 573731881 /nfs/dbraw/zinc/73/18/81/573731881.db2.gz KIIJMQICQZMQIC-UHFFFAOYSA-N -1 0 196.206 0.602 10 0 ACAERM Cc1c(C(=O)[O-])cnn1C[C@@H](C)O 75896451 573732119 /nfs/dbraw/zinc/73/21/19/573732119.db2.gz BDBNXBRNURUVOS-RXMQYKEDSA-N -1 0 184.195 0.271 10 0 ACAERM CC(C)(Cc1nnc[nH]1)C(=O)[O-] 108287775 573732174 /nfs/dbraw/zinc/73/21/74/573732174.db2.gz RHXVODGUYRVBHA-UHFFFAOYSA-N -1 0 169.184 0.458 10 0 ACAERM O=C([O-])c1cn(Cc2cc[nH]c2)nn1 83982383 573732299 /nfs/dbraw/zinc/73/22/99/573732299.db2.gz AUERGJRAEKTOND-UHFFFAOYSA-N -1 0 192.178 0.353 10 0 ACAERM C[C@@H](O)c1cc(C(=O)[O-])c(O)cc1O 258110853 573732300 /nfs/dbraw/zinc/73/23/00/573732300.db2.gz POCXNKMVZCQRCK-SCSAIBSYSA-N -1 0 198.174 0.849 10 0 ACAERM Cc1[nH]c(C(=O)[O-])nc1-c1ncc[nH]1 238489758 573732396 /nfs/dbraw/zinc/73/23/96/573732396.db2.gz KIFBQGFDJQTHSD-UHFFFAOYSA-N -1 0 192.178 0.806 10 0 ACAERM COC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[O-] 144713807 573732400 /nfs/dbraw/zinc/73/24/00/573732400.db2.gz AIMKQBORRFFXGP-LXGUWJNJSA-N -1 0 198.218 0.906 10 0 ACAERM C[C@]([NH3+])(C(=O)[O-])c1ccc(O)cc1N 238489081 573732586 /nfs/dbraw/zinc/73/25/86/573732586.db2.gz DKZODLHRQBBGRJ-SECBINFHSA-N -1 0 196.206 0.233 10 0 ACAERM CCC[C@H]1[C@@H](C(=O)[O-])CC(=O)N1C 258895298 573732597 /nfs/dbraw/zinc/73/25/97/573732597.db2.gz UPCOUGXMGNQDLU-BQBZGAKWSA-N -1 0 185.223 0.718 10 0 ACAERM CC(=O)[C@H]1CCC(=O)C[C@@H]1C(=O)[O-] 238071470 573739522 /nfs/dbraw/zinc/73/95/22/573739522.db2.gz JPXKDVRHHSMZKC-SFYZADRCSA-N -1 0 184.191 0.645 10 0 ACAERM Cn1[n-]c(C(C)(C)C)c(CO)c1=O 257861208 573744485 /nfs/dbraw/zinc/74/44/85/573744485.db2.gz BNTZPAOXOAAXSD-UHFFFAOYSA-N -1 0 184.239 0.916 10 0 ACAERM CC[C@@H](NC(=O)NC1CC1)C(=O)[O-] 40529033 573744518 /nfs/dbraw/zinc/74/45/18/573744518.db2.gz ATKIIJRFBNRBAI-ZCFIWIBFSA-N -1 0 186.211 0.311 10 0 ACAERM COc1cccc([C@H](ON)C(=O)[O-])c1 257860950 573744611 /nfs/dbraw/zinc/74/46/11/573744611.db2.gz QZFBQTSOZYFZCN-QMMMGPOBSA-N -1 0 197.190 0.711 10 0 ACAERM CSc1[nH]c(=O)ncc1C(=O)[O-] 108298762 573744811 /nfs/dbraw/zinc/74/48/11/573744811.db2.gz MIQUWLSOILHXKP-UHFFFAOYSA-N -1 0 186.192 0.602 10 0 ACAERM Cn1ccnc1C1(O)CC(C(=O)[O-])C1 125016878 573745943 /nfs/dbraw/zinc/74/59/43/573745943.db2.gz SWCSZGKOPNXLCV-UHFFFAOYSA-N -1 0 196.206 0.102 10 0 ACAERM CCc1conc1CC(=O)[O-] 257863910 573746203 /nfs/dbraw/zinc/74/62/03/573746203.db2.gz WIVGARUCZJZJKC-UHFFFAOYSA-N -1 0 155.153 0.864 10 0 ACAERM C[C@@H]1[C@H](CC(=O)[O-])O[C@H](C)[C@H]1O 238501669 573746236 /nfs/dbraw/zinc/74/62/36/573746236.db2.gz TUDDRTHHXFJQDP-NRFSWKIWSA-N -1 0 174.196 0.245 10 0 ACAERM C[C@@]1(O)CCCO[C@@H]1CC(=O)[O-] 238500782 573746380 /nfs/dbraw/zinc/74/63/80/573746380.db2.gz HCTGRKHMCLPZEZ-HTRCEHHLSA-N -1 0 174.196 0.391 10 0 ACAERM CC[C@@H](CC(=O)[O-])N1C(=O)C=CC1=O 127041972 573746464 /nfs/dbraw/zinc/74/64/64/573746464.db2.gz GNHOSDNMSCXVLI-LURJTMIESA-N -1 0 197.190 0.165 10 0 ACAERM CC[C@@H](CC(=O)[O-])N1C(=O)CCC1=O 127042418 573747945 /nfs/dbraw/zinc/74/79/45/573747945.db2.gz WVEKNBFHXONVRD-LURJTMIESA-N -1 0 199.206 0.389 10 0 ACAERM Cc1cc(C(=O)[O-])c2c(cnn2C)n1 257863810 573748236 /nfs/dbraw/zinc/74/82/36/573748236.db2.gz RPLKTLHLKNNRFR-UHFFFAOYSA-N -1 0 191.190 0.975 10 0 ACAERM C[C@H]1C[C@@H](CC(=O)[O-])C(=O)N1C 238497449 573748315 /nfs/dbraw/zinc/74/83/15/573748315.db2.gz VQGXMKLJTXFTQG-WDSKDSINSA-N -1 0 171.196 0.328 10 0 ACAERM CC1C[NH+](C[C@H]2CC[C@@H](C(=O)[O-])O2)C1 87044616 573748386 /nfs/dbraw/zinc/74/83/86/573748386.db2.gz SGCDUYJAAIIMPJ-BDAKNGLRSA-N -1 0 199.250 0.570 10 0 ACAERM C/C=C/[C@H]1NC(=O)O[C@@H]1C(=O)[O-] 238062876 573750873 /nfs/dbraw/zinc/75/08/73/573750873.db2.gz SCHNPXZPBKGUGY-ZRUBAPSRSA-N -1 0 171.152 0.124 10 0 ACAERM Cc1cccc(=O)c(CC(=O)[O-])c1 238498003 573751175 /nfs/dbraw/zinc/75/11/75/573751175.db2.gz SNXKMLSRJZFXDP-UHFFFAOYSA-N -1 0 178.187 0.982 10 0 ACAERM CCC1(O)CC(C(=O)[O-])C1 125026131 573751335 /nfs/dbraw/zinc/75/13/35/573751335.db2.gz WEYKPJKPMDSAEK-UHFFFAOYSA-N -1 0 144.170 0.622 10 0 ACAERM C[C@H]1C[C@@H](CC(=O)[O-])OC1=O 238497673 573751415 /nfs/dbraw/zinc/75/14/15/573751415.db2.gz SNFZUFVJTQGQDR-WHFBIAKZSA-N -1 0 158.153 0.413 10 0 ACAERM C[C@@]1(O)[N-]C(=S)S[C@@H]1CCO 238504848 573754161 /nfs/dbraw/zinc/75/41/61/573754161.db2.gz IIMQNJFQWDFBIQ-XINAWCOVSA-N -1 0 193.293 0.067 10 0 ACAERM O=C([O-])C[C@H](O)Cc1ccccc1O 257864571 573754240 /nfs/dbraw/zinc/75/42/40/573754240.db2.gz RTSDHBQRKZICKR-MRVPVSSYSA-N -1 0 196.202 0.770 10 0 ACAERM CC1(C)C[C@@H](C(=O)[O-])N(N=O)C1 143301958 573754473 /nfs/dbraw/zinc/75/44/73/573754473.db2.gz TVRMEVCXUUCIJJ-YFKPBYRVSA-N -1 0 172.184 0.853 10 0 ACAERM CCOCc1nc(=O)o[n-]1 84064967 573754485 /nfs/dbraw/zinc/75/44/85/573754485.db2.gz BILCPOWIAYLXRN-UHFFFAOYSA-N -1 0 144.130 0.312 10 0 ACAERM C[S@@](=O)c1ccc(N)c(C(=O)[O-])c1 238498933 573754541 /nfs/dbraw/zinc/75/45/41/573754541.db2.gz LMRUHMMEWZYJBY-CYBMUJFWSA-N -1 0 199.231 0.704 10 0 ACAERM C[C@H]1C[C@@H](CCC(=O)[O-])C(=O)O1 238499076 573754744 /nfs/dbraw/zinc/75/47/44/573754744.db2.gz KCFUGVMSKQJUDK-NTSWFWBYSA-N -1 0 172.180 0.803 10 0 ACAERM C[C@H]1C[C@@H](CCC(=O)[O-])CNC1=O 238499094 573754812 /nfs/dbraw/zinc/75/48/12/573754812.db2.gz DMUFTXLIUDOMRL-NKWVEPMBSA-N -1 0 185.223 0.623 10 0 ACAERM C[C@H](CC(=O)[O-])N1CCC1=O 108331788 573754858 /nfs/dbraw/zinc/75/48/58/573754858.db2.gz ZCABXYMFZGINQM-RXMQYKEDSA-N -1 0 157.169 0.082 10 0 ACAERM Cc1nc(N)ncc1CCCC(=O)[O-] 257866526 573755019 /nfs/dbraw/zinc/75/50/19/573755019.db2.gz SEOYXLDXZYCNMS-UHFFFAOYSA-N -1 0 195.222 0.775 10 0 ACAERM CNC(=O)CS/C=C\C(=O)[O-] 393500982 573755142 /nfs/dbraw/zinc/75/51/42/573755142.db2.gz LAKHWPWSAHKZEU-IHWYPQMZSA-N -1 0 175.209 0.064 10 0 ACAERM COCc1cnsc1C(=O)[O-] 257866217 573755349 /nfs/dbraw/zinc/75/53/49/573755349.db2.gz DGXRGXNUHCRDKM-UHFFFAOYSA-N -1 0 173.193 0.988 10 0 ACAERM N[C@H](C(=O)[O-])c1cc2cnccc2o1 214672302 573755368 /nfs/dbraw/zinc/75/53/68/573755368.db2.gz NCEBDOOAFMNCQP-QMMMGPOBSA-N -1 0 192.174 0.912 10 0 ACAERM COc1nn2cccnc2c1C(=O)[O-] 258120355 573755380 /nfs/dbraw/zinc/75/53/80/573755380.db2.gz ZZBCVVXNRQOFMB-UHFFFAOYSA-N -1 0 193.162 0.436 10 0 ACAERM CCOCc1n[nH]nc1C(=O)[O-] 257866186 573755404 /nfs/dbraw/zinc/75/54/04/573755404.db2.gz DGKZUWJAAPFFMW-UHFFFAOYSA-N -1 0 171.156 0.039 10 0 ACAERM CN(C)c1nc(C(=O)[O-])c[nH]1 257867241 573755545 /nfs/dbraw/zinc/75/55/45/573755545.db2.gz HGDGDTKPXNKJOY-UHFFFAOYSA-N -1 0 155.157 0.174 10 0 ACAERM CC(C)n1cc(C(=O)[O-])nc1CO 257867120 573755610 /nfs/dbraw/zinc/75/56/10/573755610.db2.gz HEORWUNMLXSVDT-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM O=c1c(CCO)c[n-]n1C1CC1 257868217 573755634 /nfs/dbraw/zinc/75/56/34/573755634.db2.gz DLDSKGBRIVICJP-UHFFFAOYSA-N -1 0 168.196 0.458 10 0 ACAERM CCn1[n-]cc(CCO)c1=O 258121229 573755949 /nfs/dbraw/zinc/75/59/49/573755949.db2.gz WFNSAFOAXOMGBM-UHFFFAOYSA-N -1 0 156.185 0.143 10 0 ACAERM CSC(=O)c1n[nH]nc1C(=O)[O-] 257866115 573755811 /nfs/dbraw/zinc/75/58/11/573755811.db2.gz DFHBKMADPQVNDB-UHFFFAOYSA-N -1 0 187.180 0.006 10 0 ACAERM C[S@@](=O)c1cc(O)ccc1O 238498590 573755814 /nfs/dbraw/zinc/75/58/14/573755814.db2.gz ZBUCIXSBAZDEGF-LLVKDONJSA-N -1 0 172.205 0.835 10 0 ACAERM Nc1cnc2c(c1C(=O)[O-])OCCO2 257866458 573755980 /nfs/dbraw/zinc/75/59/80/573755980.db2.gz SAMMYPVXQJEMHQ-UHFFFAOYSA-N -1 0 196.162 0.133 10 0 ACAERM COC(=O)[C@H]1C/C1=C\C(=O)[O-] 224655132 573756073 /nfs/dbraw/zinc/75/60/73/573756073.db2.gz DOBVWJPHUPONDW-BHYDHMSTSA-N -1 0 156.137 0.190 10 0 ACAERM CC(C)[C@H](O)C1(C(=O)[O-])CC1 143430838 573756138 /nfs/dbraw/zinc/75/61/38/573756138.db2.gz HAAIQCCUGZFZLT-LURJTMIESA-N -1 0 158.197 0.868 10 0 ACAERM C[C@@H]1O[C@H](C(=O)[O-])[C@@H](C)O1 238506559 573756989 /nfs/dbraw/zinc/75/69/89/573756989.db2.gz TVXGIZDMPMMDQA-WISUUJSJSA-N -1 0 146.142 0.221 10 0 ACAERM C[C@@H](CC(=O)[O-])N1CCC1=O 108331785 573757101 /nfs/dbraw/zinc/75/71/01/573757101.db2.gz ZCABXYMFZGINQM-YFKPBYRVSA-N -1 0 157.169 0.082 10 0 ACAERM CCCc1c(C(=O)[O-])[nH]c(=O)n1C 258117267 573757249 /nfs/dbraw/zinc/75/72/49/573757249.db2.gz MEUWACLGASFENW-UHFFFAOYSA-N -1 0 184.195 0.364 10 0 ACAERM O=c1nc(CC2CCOCC2)[n-]o1 258120138 573757312 /nfs/dbraw/zinc/75/73/12/573757312.db2.gz TYDPAAYBHWHTGA-UHFFFAOYSA-N -1 0 184.195 0.744 10 0 ACAERM CCCc1cnn(C)c(=O)c1C(=O)[O-] 258120729 573757372 /nfs/dbraw/zinc/75/73/72/573757372.db2.gz ZKTYHJQWNCSRND-UHFFFAOYSA-N -1 0 196.206 0.431 10 0 ACAERM Nc1nnsc1C(=O)[S-] 257866304 573757388 /nfs/dbraw/zinc/75/73/88/573757388.db2.gz DIWIJYMVWKMDMG-UHFFFAOYSA-N -1 0 161.211 0.190 10 0 ACAERM CCc1cnnc(C[C@@H](C)C(=O)[O-])n1 257868192 573757404 /nfs/dbraw/zinc/75/74/04/573757404.db2.gz SNHXLEVZYCAZJE-ZCFIWIBFSA-N -1 0 195.222 0.697 10 0 ACAERM CC(=O)n1cc(C)c(C(=O)[O-])n1 238080986 573757527 /nfs/dbraw/zinc/75/75/27/573757527.db2.gz SUJRCYGCLJVOMQ-UHFFFAOYSA-N -1 0 168.152 0.550 10 0 ACAERM Cc1nc(C)n([C@@H](C(=O)[O-])C2CC2)n1 84092591 573768122 /nfs/dbraw/zinc/76/81/22/573768122.db2.gz ALRSHNGRLQIBNW-MRVPVSSYSA-N -1 0 195.222 0.931 10 0 ACAERM O=C([O-])[C@H](C1CC1)n1cncn1 84091689 573768130 /nfs/dbraw/zinc/76/81/30/573768130.db2.gz CQMLJXRKJPYMGC-LURJTMIESA-N -1 0 167.168 0.314 10 0 ACAERM C[C@]1(C(=O)[O-])CN(C2CCC2)C(=O)O1 257871779 573768133 /nfs/dbraw/zinc/76/81/33/573768133.db2.gz DSGNUKHUNQXVKW-SECBINFHSA-N -1 0 199.206 0.834 10 0 ACAERM C[S@@](=O)[C@H](C(=O)[O-])C1CC1 84092312 573768218 /nfs/dbraw/zinc/76/82/18/573768218.db2.gz WARFOJLFOJZCNZ-RRAGMBSWSA-N -1 0 162.210 0.228 10 0 ACAERM CCS(=O)(=O)[C@H](C(=O)[O-])C1CC1 84091761 573768302 /nfs/dbraw/zinc/76/83/02/573768302.db2.gz FBNOJGVSVPMXDT-LURJTMIESA-N -1 0 192.236 0.284 10 0 ACAERM Cn1nccc1C1(O)CC(C(=O)[O-])C1 125067886 573768314 /nfs/dbraw/zinc/76/83/14/573768314.db2.gz HAFFYVCAOZKHNB-UHFFFAOYSA-N -1 0 196.206 0.102 10 0 ACAERM C[C@@]1(C(=O)[O-])CN(C2CCC2)C(=O)O1 257871780 573768335 /nfs/dbraw/zinc/76/83/35/573768335.db2.gz DSGNUKHUNQXVKW-VIFPVBQESA-N -1 0 199.206 0.834 10 0 ACAERM C[C@]([NH3+])(CC1(C(=O)[O-])CC1)C(=O)[O-] 238498415 573768354 /nfs/dbraw/zinc/76/83/54/573768354.db2.gz OKMONJWVTSILBG-ZETCQYMHSA-N -1 0 187.195 0.043 10 0 ACAERM C[C@H]1CCN(CCC(=O)[O-])C(=O)C1 108337827 573768386 /nfs/dbraw/zinc/76/83/86/573768386.db2.gz GEITUQDKAFDEMN-ZETCQYMHSA-N -1 0 185.223 0.720 10 0 ACAERM COc1n[nH]c2c1COC[C@@H]2C(=O)[O-] 257871293 573768426 /nfs/dbraw/zinc/76/84/26/573768426.db2.gz SZDAYFIVFZFCBD-YFKPBYRVSA-N -1 0 198.178 0.117 10 0 ACAERM CC12COC(CCC(=O)[O-])(OC1)O2 259177214 573768435 /nfs/dbraw/zinc/76/84/35/573768435.db2.gz IBKOCNIXFIRHFZ-UHFFFAOYSA-N -1 0 188.179 0.341 10 0 ACAERM O=C([O-])[C@@H](C1CC1)n1ccnc1 84091703 573768537 /nfs/dbraw/zinc/76/85/37/573768537.db2.gz GDIKNAFVJNRAHS-SSDOTTSWSA-N -1 0 166.180 0.919 10 0 ACAERM Cc1nc(C(=O)[O-])c2c(c1O)COC2 238509827 573768561 /nfs/dbraw/zinc/76/85/61/573768561.db2.gz CKUGIRQFRUZLCT-UHFFFAOYSA-N -1 0 195.174 0.824 10 0 ACAERM C[C@@H]1CCN(CCC(=O)[O-])C(=O)C1 108337824 573768631 /nfs/dbraw/zinc/76/86/31/573768631.db2.gz GEITUQDKAFDEMN-SSDOTTSWSA-N -1 0 185.223 0.720 10 0 ACAERM Cc1nc(C)n([C@H](C(=O)[O-])C2CC2)n1 84092589 573768651 /nfs/dbraw/zinc/76/86/51/573768651.db2.gz ALRSHNGRLQIBNW-QMMMGPOBSA-N -1 0 195.222 0.931 10 0 ACAERM CC(C)C[C@@H]1OC[C@H](C(=O)[O-])O1 258422469 573769422 /nfs/dbraw/zinc/76/94/22/573769422.db2.gz DVLPSRXLPZTFIC-RNFRBKRXSA-N -1 0 174.196 0.859 10 0 ACAERM CC[S@](=O)[C@@H](C(=O)[O-])C1CC1 84092091 573769569 /nfs/dbraw/zinc/76/95/69/573769569.db2.gz OKMAFGOEBUFHAI-KSBSHMNSSA-N -1 0 176.237 0.618 10 0 ACAERM O=C([O-])[C@H](C1CC1)n1cccn1 84091678 573769687 /nfs/dbraw/zinc/76/96/87/573769687.db2.gz KVDKGEXKXBBRMO-ZETCQYMHSA-N -1 0 166.180 0.919 10 0 ACAERM CC(C)C[C@H]1OC[C@@H](C(=O)[O-])O1 258422462 573769771 /nfs/dbraw/zinc/76/97/71/573769771.db2.gz DVLPSRXLPZTFIC-BQBZGAKWSA-N -1 0 174.196 0.859 10 0 ACAERM COCCCCn1cc(C(=O)[O-])nn1 131136512 573769882 /nfs/dbraw/zinc/76/98/82/573769882.db2.gz FXURDBRMWZFDQI-UHFFFAOYSA-N -1 0 199.210 0.403 10 0 ACAERM CCCC[C@@H](NC(=O)NC)C(=O)[O-] 40530306 573769945 /nfs/dbraw/zinc/76/99/45/573769945.db2.gz SLTSAXLJXHYHCE-ZCFIWIBFSA-N -1 0 188.227 0.559 10 0 ACAERM CC(C)NC(=O)C[C@H](C)C(=O)[O-] 223404680 573773343 /nfs/dbraw/zinc/77/33/43/573773343.db2.gz YUNMEULDEDCBCW-LURJTMIESA-N -1 0 173.212 0.622 10 0 ACAERM C[C@H](OC1CC1)C(=O)[O-] 108366045 573773357 /nfs/dbraw/zinc/77/33/57/573773357.db2.gz IFPLUAFUEGQSTL-BYPYZUCNSA-N -1 0 130.143 0.639 10 0 ACAERM Cc1cnc2nnc(C(=O)[O-])n2c1 108365823 573773497 /nfs/dbraw/zinc/77/34/97/573773497.db2.gz XJTSGAIWUCXDCX-UHFFFAOYSA-N -1 0 178.151 0.131 10 0 ACAERM O=C([O-])C(=O)c1ccc2n[nH]cc2c1 258126352 573773849 /nfs/dbraw/zinc/77/38/49/573773849.db2.gz QXOALODYJQGHHO-UHFFFAOYSA-N -1 0 190.158 0.830 10 0 ACAERM COCCc1nc(CC(=O)[O-])co1 258127002 573773887 /nfs/dbraw/zinc/77/38/87/573773887.db2.gz PAYPHMADPHHHNS-UHFFFAOYSA-N -1 0 185.179 0.491 10 0 ACAERM Cc1cnc(C(=O)[O-])c2n[nH]cc12 238511353 573775006 /nfs/dbraw/zinc/77/50/06/573775006.db2.gz LFNDBMOLMTTYDG-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM COC(=O)[C@@H](CC(=O)[O-])NC(C)C 238346228 573775010 /nfs/dbraw/zinc/77/50/10/573775010.db2.gz HJJSGLHPXTUNAJ-ZCFIWIBFSA-N -1 0 189.211 0.001 10 0 ACAERM CCN1C(=O)CC[C@H](CC(=O)[O-])C1=O 258128194 573775111 /nfs/dbraw/zinc/77/51/11/573775111.db2.gz QCTOKLFPAQMJJY-ZCFIWIBFSA-N -1 0 199.206 0.246 10 0 ACAERM O=C([O-])C[C@H](NO)c1ccc(O)cc1 238712147 573775223 /nfs/dbraw/zinc/77/52/23/573775223.db2.gz GDJLJVRMLZPRPO-QMMMGPOBSA-N -1 0 197.190 0.887 10 0 ACAERM Cc1cnc(C)c(C(=O)C(=O)[O-])n1 238511843 573775318 /nfs/dbraw/zinc/77/53/18/573775318.db2.gz DONAZRDRWMJREB-UHFFFAOYSA-N -1 0 180.163 0.361 10 0 ACAERM O=C1CC(C(=O)[O-])([C@@H]2CCCOC2)C1 258127713 573775352 /nfs/dbraw/zinc/77/53/52/573775352.db2.gz QAOFHQOYMSUKPZ-SSDOTTSWSA-N -1 0 198.218 0.847 10 0 ACAERM O=C([O-])Cc1cnc2c(O)cccn12 257874504 573775422 /nfs/dbraw/zinc/77/54/22/573775422.db2.gz UIUSCHJQLDCGGY-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM O=C([O-])C1CC(O)(c2cnccn2)C1 125075360 573775465 /nfs/dbraw/zinc/77/54/65/573775465.db2.gz WHBLJRKZOCYFNJ-UHFFFAOYSA-N -1 0 194.190 0.159 10 0 ACAERM O=C([O-])Cc1nnc2cccc(F)n12 257875392 573775508 /nfs/dbraw/zinc/77/55/08/573775508.db2.gz UKXZZMSIICGHOF-UHFFFAOYSA-N -1 0 195.153 0.496 10 0 ACAERM C[C@H](C(=O)[O-])c1c(N)ccc(=O)n1C 257874448 573775583 /nfs/dbraw/zinc/77/55/83/573775583.db2.gz UGQGPHDPGKIAMZ-YFKPBYRVSA-N -1 0 196.206 0.156 10 0 ACAERM O=C([O-])/C=C\N[C@@H]1CCCCC[C@H]1O 308437215 573782040 /nfs/dbraw/zinc/78/20/40/573782040.db2.gz SFVJAKARVXOUFU-IEKVDETDSA-N -1 0 199.250 0.868 10 0 ACAERM Cc1ccccc1-n1oc(=O)[n-]c1=O 238503233 573782134 /nfs/dbraw/zinc/78/21/34/573782134.db2.gz WEIGYEHWOYPCOL-UHFFFAOYSA-N -1 0 192.174 0.427 10 0 ACAERM O=C([O-])/C=C\NCCc1ccncc1 308437151 573782245 /nfs/dbraw/zinc/78/22/45/573782245.db2.gz RMOREKBNYFMHOP-YWEYNIOJSA-N -1 0 192.218 0.812 10 0 ACAERM CC(C)n1ncc(CO)c1C(=O)[O-] 257877540 573782286 /nfs/dbraw/zinc/78/22/86/573782286.db2.gz GPKHNAFLLJOUAC-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM O=C([O-])C[C@@H]1CCN2C(=O)CC[C@H]2C1 108374553 573782346 /nfs/dbraw/zinc/78/23/46/573782346.db2.gz KKHKAPNXJFJSIA-SFYZADRCSA-N -1 0 197.234 0.862 10 0 ACAERM CC(=O)Nc1cc([O-])c2n[nH]nc2c1 238109356 573782371 /nfs/dbraw/zinc/78/23/71/573782371.db2.gz IDVCLGFFUWGASP-UHFFFAOYSA-N -1 0 192.178 0.622 10 0 ACAERM CC(C)(CC(=O)[O-])N1C(=O)C=CC1=O 84147517 573782518 /nfs/dbraw/zinc/78/25/18/573782518.db2.gz KNQAPHKVUGCZTM-UHFFFAOYSA-N -1 0 197.190 0.165 10 0 ACAERM O=C([O-])/C=C\N[C@@H]1CCCCC[C@@H]1O 308437216 573783887 /nfs/dbraw/zinc/78/38/87/573783887.db2.gz SFVJAKARVXOUFU-WVXMWNJGSA-N -1 0 199.250 0.868 10 0 ACAERM CCn1nc(C(=O)[O-])cc1CO 257877513 573783989 /nfs/dbraw/zinc/78/39/89/573783989.db2.gz GONPPTBAGLUBBL-UHFFFAOYSA-N -1 0 170.168 0.094 10 0 ACAERM CC[C@@H](C(=O)[O-])[S@@](=O)CCOC 40959199 573784063 /nfs/dbraw/zinc/78/40/63/573784063.db2.gz XBBXXTKQAOXKNH-PWCHPLFNSA-N -1 0 194.252 0.245 10 0 ACAERM O=C([O-])C[C@H]1CCN2C(=O)CC[C@@H]2C1 108374563 573784180 /nfs/dbraw/zinc/78/41/80/573784180.db2.gz KKHKAPNXJFJSIA-JGVFFNPUSA-N -1 0 197.234 0.862 10 0 ACAERM COc1nc(CC(=O)[O-])ncc1F 108370683 573784265 /nfs/dbraw/zinc/78/42/65/573784265.db2.gz PPUNTALIVPDDCK-UHFFFAOYSA-N -1 0 186.142 0.251 10 0 ACAERM O=C([O-])[C@@H](F)[C@@H]1CCCCO1 258426118 573784282 /nfs/dbraw/zinc/78/42/82/573784282.db2.gz CJVNHIJTOKNQGJ-WDSKDSINSA-N -1 0 162.160 0.978 10 0 ACAERM Cc1ccc(N)cc1[C@H](O)C(=O)[O-] 76163312 573787093 /nfs/dbraw/zinc/78/70/93/573787093.db2.gz FOWGSLPCCOLUQI-QMMMGPOBSA-N -1 0 181.191 0.695 10 0 ACAERM CCOc1n[n-]c(=S)n1N 87117071 573787165 /nfs/dbraw/zinc/78/71/65/573787165.db2.gz IXZNOHXYPUVSIT-UHFFFAOYSA-N -1 0 160.202 0.053 10 0 ACAERM C[C@H]1S[C@H](C(=O)[O-])OC1=O 238517158 573787331 /nfs/dbraw/zinc/78/73/31/573787331.db2.gz NGGWLYNBIIEDON-DUZGATOHSA-N -1 0 162.166 0.076 10 0 ACAERM COc1nnc2ccc(C(=O)[O-])cn12 87117571 573787437 /nfs/dbraw/zinc/78/74/37/573787437.db2.gz YXUGCMOJPOUUJM-UHFFFAOYSA-N -1 0 193.162 0.436 10 0 ACAERM CO[N-]C(=O)CN[C@@H](C)c1ccon1 308723553 573787508 /nfs/dbraw/zinc/78/75/08/573787508.db2.gz FKMORRPPAYQLGW-LURJTMIESA-N -1 0 199.210 0.003 10 0 ACAERM Cc1ccc(N)c([C@@H](O)C(=O)[O-])c1 76163311 573787510 /nfs/dbraw/zinc/78/75/10/573787510.db2.gz BDALETVVAAZCRH-MRVPVSSYSA-N -1 0 181.191 0.695 10 0 ACAERM CCN1C[C@](C)(C(=O)[O-])OC1=O 257874326 573787540 /nfs/dbraw/zinc/78/75/40/573787540.db2.gz DZYQXZOWBVRHIW-SSDOTTSWSA-N -1 0 173.168 0.302 10 0 ACAERM O=C([O-])[C@@H](F)[C@H]1CCCCO1 258426111 573787609 /nfs/dbraw/zinc/78/76/09/573787609.db2.gz CJVNHIJTOKNQGJ-RITPCOANSA-N -1 0 162.160 0.978 10 0 ACAERM CC(C)=C(CNC(N)=O)C(=O)[O-] 238114820 573787668 /nfs/dbraw/zinc/78/76/68/573787668.db2.gz NYUIJQIXSKJBMS-UHFFFAOYSA-N -1 0 172.184 0.076 10 0 ACAERM CS(=O)(=O)C[C@H](C(=O)[O-])C1CC1 258425762 573787705 /nfs/dbraw/zinc/78/77/05/573787705.db2.gz WHGOJKIXZGQJSV-LURJTMIESA-N -1 0 192.236 0.142 10 0 ACAERM COc1cc(=O)[n-]c(C(C)=O)n1 258425943 573787747 /nfs/dbraw/zinc/78/77/47/573787747.db2.gz CHPJVYKKBKHBMI-UHFFFAOYSA-N -1 0 168.152 0.393 10 0 ACAERM CC(=O)Nc1ncncc1[O-] 238104517 573794345 /nfs/dbraw/zinc/79/43/45/573794345.db2.gz UCYYUJMRXJYLKZ-UHFFFAOYSA-N -1 0 153.141 0.141 10 0 ACAERM Cc1cc(C(=O)[O-])c(N)o1 76191664 573794610 /nfs/dbraw/zinc/79/46/10/573794610.db2.gz OQTVGZKTXHZSBD-UHFFFAOYSA-N -1 0 141.126 0.868 10 0 ACAERM CN1CC[C@@H](CCC(=O)[O-])OC1=O 259190088 573794674 /nfs/dbraw/zinc/79/46/74/573794674.db2.gz DYWNVMICMJUGPJ-ZCFIWIBFSA-N -1 0 187.195 0.692 10 0 ACAERM CC(C)(C(=O)[O-])[C@H](N)C(F)(F)F 238104551 573794677 /nfs/dbraw/zinc/79/46/77/573794677.db2.gz GHXPZXIZABWISS-VKHMYHEASA-N -1 0 185.145 0.987 10 0 ACAERM C[C@@H]1CCO[C@H]1c1n[n-]c(=O)o1 125128173 573794679 /nfs/dbraw/zinc/79/46/79/573794679.db2.gz SLJNMXIWMWRWTB-RFZPGFLSSA-N -1 0 170.168 0.460 10 0 ACAERM Cc1cc[n+]([O-])c([O-])c1 100304669 573794876 /nfs/dbraw/zinc/79/48/76/573794876.db2.gz JKRPIBLXIWIAFS-UHFFFAOYSA-N -1 0 125.127 0.334 10 0 ACAERM CC[C@@H]1CN([C@@H]2C[C@@H]2C(=O)[O-])C(=O)N1 259190869 573794948 /nfs/dbraw/zinc/79/49/48/573794948.db2.gz AQEPCPASOYCCRF-DSYKOEDSSA-N -1 0 198.222 0.263 10 0 ACAERM C[C@H]1CCO[C@H]1c1n[n-]c(=O)o1 125128344 573795023 /nfs/dbraw/zinc/79/50/23/573795023.db2.gz SLJNMXIWMWRWTB-CRCLSJGQSA-N -1 0 170.168 0.460 10 0 ACAERM CCc1ccc2ncc(C(=O)[O-])n2n1 258945624 573795113 /nfs/dbraw/zinc/79/51/13/573795113.db2.gz ANNQFVHDNQGINA-UHFFFAOYSA-N -1 0 191.190 0.990 10 0 ACAERM Cn1nc(N)c2cc(C(=O)[O-])ccc21 76191143 573795141 /nfs/dbraw/zinc/79/51/41/573795141.db2.gz DMKVADBRLQNYBM-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM O=C1C=C([O-])C1(Cl)Cl 100294027 573795740 /nfs/dbraw/zinc/79/57/40/573795740.db2.gz JUSASSJBMBYBEC-UHFFFAOYSA-N -1 0 152.964 0.702 10 0 ACAERM CNC(=O)Nc1ncccc1C(=O)[O-] 125130306 573795759 /nfs/dbraw/zinc/79/57/59/573795759.db2.gz UOFDRBDYRNFFOM-UHFFFAOYSA-N -1 0 195.178 0.531 10 0 ACAERM CCC1(CNC(=O)/C=C\C(=O)[O-])CC1 308442119 573795832 /nfs/dbraw/zinc/79/58/32/573795832.db2.gz YWVQIQNTMCWLMU-ARJAWSKDSA-N -1 0 197.234 0.934 10 0 ACAERM C[C@@H]1CCO[C@@H]1c1n[n-]c(=O)o1 125127865 573795934 /nfs/dbraw/zinc/79/59/34/573795934.db2.gz SLJNMXIWMWRWTB-UHNVWZDZSA-N -1 0 170.168 0.460 10 0 ACAERM C[C@]12CCOC[C@H]1[C@@H]2C(=O)[O-] 238520789 573796103 /nfs/dbraw/zinc/79/61/03/573796103.db2.gz ZRXJWLKDFDCNKF-BBVRLYRLSA-N -1 0 156.181 0.744 10 0 ACAERM C[C@]12COC(=O)[C@H]1CC=C2C(=O)[O-] 238528250 573804485 /nfs/dbraw/zinc/80/44/85/573804485.db2.gz SWDXPQOWOQLYAM-HZGVNTEJSA-N -1 0 182.175 0.580 10 0 ACAERM CC(C)n1cc(C(=O)[O-])c(O)cc1=O 84234172 573804353 /nfs/dbraw/zinc/80/43/53/573804353.db2.gz PYZAYLRMOPDZIK-UHFFFAOYSA-N -1 0 197.190 0.833 10 0 ACAERM CC[C@H](O)C(=O)[N-]OC1CCCC1 308439717 573805278 /nfs/dbraw/zinc/80/52/78/573805278.db2.gz YLHISPZQEUPVLZ-QMMMGPOBSA-N -1 0 187.239 0.748 10 0 ACAERM Cc1nn(C)cc1CN/C=C\C(=O)[O-] 308439330 573804767 /nfs/dbraw/zinc/80/47/67/573804767.db2.gz XGMDUVXFNNSMHU-ARJAWSKDSA-N -1 0 195.222 0.416 10 0 ACAERM C[C@]12COC(=O)[C@@H]1CC[C@@H]2C(=O)[O-] 238528045 573804860 /nfs/dbraw/zinc/80/48/60/573804860.db2.gz NHEUBMYQHGUUJI-QIOHGKGESA-N -1 0 184.191 0.660 10 0 ACAERM O=C([O-])Cc1coc([C@@H]2CCOC2)n1 258132501 573804928 /nfs/dbraw/zinc/80/49/28/573804928.db2.gz QJXWDAYYBJWPPH-ZCFIWIBFSA-N -1 0 197.190 0.806 10 0 ACAERM CCC[C@@H]1COC[C@]1(OC)C(=O)[O-] 687981585 573805093 /nfs/dbraw/zinc/80/50/93/573805093.db2.gz WSDXECHQEKIVMF-VXNVDRBHSA-N -1 0 188.223 0.903 10 0 ACAERM O=C([O-])Cc1coc([C@H]2CCOC2)n1 258132499 573805198 /nfs/dbraw/zinc/80/51/98/573805198.db2.gz QJXWDAYYBJWPPH-LURJTMIESA-N -1 0 197.190 0.806 10 0 ACAERM CCn1nc2c(c1C(=O)[O-])CN(C)C2 257879425 573806843 /nfs/dbraw/zinc/80/68/43/573806843.db2.gz VGMHQENJIIMOAL-UHFFFAOYSA-N -1 0 195.222 0.547 10 0 ACAERM Cc1cc(C(=O)[O-])cc(O)c(=O)c1 238528194 573807038 /nfs/dbraw/zinc/80/70/38/573807038.db2.gz RIJLEORUGRNMDZ-UHFFFAOYSA-N -1 0 180.159 0.759 10 0 ACAERM O=C([O-])CC1(c2ccccn2)COC1 258955253 573807191 /nfs/dbraw/zinc/80/71/91/573807191.db2.gz ZGRSPFASMVWPSM-UHFFFAOYSA-N -1 0 193.202 0.824 10 0 ACAERM O=C([O-])Cc1cn2ccc(=O)cc2[nH]1 257879419 573807193 /nfs/dbraw/zinc/80/71/93/573807193.db2.gz VGDFOMAJFDNKLX-UHFFFAOYSA-N -1 0 192.174 0.667 10 0 ACAERM CCCc1nc(=O)n(C)cc1C(=O)[O-] 259196936 573807559 /nfs/dbraw/zinc/80/75/59/573807559.db2.gz YKFSIZKSAPUBPM-UHFFFAOYSA-N -1 0 196.206 0.431 10 0 ACAERM O=C([O-])c1cc2[nH][nH]cc-2n1 100505959 573807604 /nfs/dbraw/zinc/80/76/04/573807604.db2.gz CDJOVBCJQJVYRB-UHFFFAOYSA-N -1 0 151.125 0.541 10 0 ACAERM COc1c(O)cccc1C(=O)C(=O)[O-] 258136205 573807646 /nfs/dbraw/zinc/80/76/46/573807646.db2.gz RZFHKXFRGQBGBF-UHFFFAOYSA-N -1 0 196.158 0.668 10 0 ACAERM C[C@H]1[NH2+][C@@H](C(=O)[O-])Cc2ncn(C)c21 84259184 573807686 /nfs/dbraw/zinc/80/76/86/573807686.db2.gz CSACRBKXNIHDDU-IYSWYEEDSA-N -1 0 195.222 0.080 10 0 ACAERM O=C([O-])C(=O)c1cc(CO)ccc1F 258138487 573807778 /nfs/dbraw/zinc/80/77/78/573807778.db2.gz SDACWKRANFETMN-UHFFFAOYSA-N -1 0 198.149 0.585 10 0 ACAERM O=C([O-])c1cn(C2CCC2)cnc1=O 257879691 573807798 /nfs/dbraw/zinc/80/77/98/573807798.db2.gz JNYUYUHNQIIJPV-UHFFFAOYSA-N -1 0 194.190 0.667 10 0 ACAERM CCN1C(=O)C[C@H](CCC(=O)[O-])C1=O 258136182 573807864 /nfs/dbraw/zinc/80/78/64/573807864.db2.gz QRWGLNKWFXFPGA-LURJTMIESA-N -1 0 199.206 0.246 10 0 ACAERM CCOC(=O)Cc1cnoc1C(=O)[O-] 259622156 573808023 /nfs/dbraw/zinc/80/80/23/573808023.db2.gz NOTANHOOXNLHET-UHFFFAOYSA-N -1 0 199.162 0.478 10 0 ACAERM C[C@]1(c2nc(C(=O)[O-])no2)CCOC1 258136246 573810966 /nfs/dbraw/zinc/81/09/66/573810966.db2.gz QSXLYMDEQXWGOD-QMMMGPOBSA-N -1 0 198.178 0.446 10 0 ACAERM CC(=O)c1c([O-])[nH]c(=S)[nH]c1=O 238122924 573810396 /nfs/dbraw/zinc/81/03/96/573810396.db2.gz RXPAXKPKRUUPCL-UHFFFAOYSA-N -1 0 186.192 0.341 10 0 ACAERM Cn1nc(-c2ccccc2F)[n-]c1=O 238528589 573810820 /nfs/dbraw/zinc/81/08/20/573810820.db2.gz KXDXUSZVKZLYCN-UHFFFAOYSA-N -1 0 193.181 0.915 10 0 ACAERM CC(C)(C)C(=O)N1CC=C[C@H]1C(=O)[O-] 238123313 573810898 /nfs/dbraw/zinc/81/08/98/573810898.db2.gz BHLASRVUPFFUNO-ZETCQYMHSA-N -1 0 197.234 0.884 10 0 ACAERM CN1C(=O)OC[C@@]1(C)CC(=O)[O-] 258141500 573813887 /nfs/dbraw/zinc/81/38/87/573813887.db2.gz XKYQOEKWOQKJNG-SSDOTTSWSA-N -1 0 173.168 0.302 10 0 ACAERM CCOC(=O)c1cncc(C(=O)[O-])n1 257880445 573814075 /nfs/dbraw/zinc/81/40/75/573814075.db2.gz HDNAMKVWBISEIO-UHFFFAOYSA-N -1 0 196.162 0.352 10 0 ACAERM O=C([O-])Cc1noc([C@H]2CCCO2)n1 258140033 573814131 /nfs/dbraw/zinc/81/41/31/573814131.db2.gz QZIRMKJWCVFOEZ-RXMQYKEDSA-N -1 0 198.178 0.548 10 0 ACAERM C[C@H](C(=O)[O-])c1cc(=O)n(C)cc1N 257880293 573814215 /nfs/dbraw/zinc/81/42/15/573814215.db2.gz VIQQZRSACVLUKH-YFKPBYRVSA-N -1 0 196.206 0.156 10 0 ACAERM CCCc1nnc(CCC(=O)[O-])[nH]1 41062953 573814244 /nfs/dbraw/zinc/81/42/44/573814244.db2.gz REDZKJFVHORZGI-UHFFFAOYSA-N -1 0 183.211 0.774 10 0 ACAERM O=C([O-])CCN1CCC(=O)N1C1CC1 257881500 573814397 /nfs/dbraw/zinc/81/43/97/573814397.db2.gz RZQGDRGSBFNWJL-UHFFFAOYSA-N -1 0 198.222 0.073 10 0 ACAERM Cc1nc(CCCCC(=O)[O-])n[nH]1 41063003 573814401 /nfs/dbraw/zinc/81/44/01/573814401.db2.gz ZCAPXOXYQZJNRG-UHFFFAOYSA-N -1 0 183.211 0.911 10 0 ACAERM C[C@@H](CCC(=O)[O-])CNC(N)=O 131304213 573814463 /nfs/dbraw/zinc/81/44/63/573814463.db2.gz ZKMWEIXTPCAGEY-YFKPBYRVSA-N -1 0 174.200 0.156 10 0 ACAERM Cc1ccc(NC[C@H](O)CC(=O)[O-])o1 259203390 573823257 /nfs/dbraw/zinc/82/32/57/573823257.db2.gz WZMLZIUGCCVQQE-SSDOTTSWSA-N -1 0 199.206 0.836 10 0 ACAERM CC(=O)C[C@H]1N[C@@H](C(=O)[O-])CS1 238131330 573823334 /nfs/dbraw/zinc/82/33/34/573823334.db2.gz OTNNEPLPLVQLGU-RITPCOANSA-N -1 0 189.236 0.081 10 0 ACAERM O=C([O-])CN1N=C2CCCC[C@@H]2C1=O 109224134 573826131 /nfs/dbraw/zinc/82/61/31/573826131.db2.gz FTXILQPIOYWDNJ-LURJTMIESA-N -1 0 196.206 0.459 10 0 ACAERM CC1=NN(CC(=O)[O-])C(=O)[C@H]1C(C)C 109224122 573826145 /nfs/dbraw/zinc/82/61/45/573826145.db2.gz SSZLKGWITNOKSJ-QMMMGPOBSA-N -1 0 198.222 0.561 10 0 ACAERM CC[C@H]1C(=O)N(CC(=O)[O-])N=C1C 109224127 573826380 /nfs/dbraw/zinc/82/63/80/573826380.db2.gz OVKYNRKFSDAUBU-ZCFIWIBFSA-N -1 0 184.195 0.315 10 0 ACAERM O=C([O-])/C=C\c1nnc2n1CCCC2 308445682 573826466 /nfs/dbraw/zinc/82/64/66/573826466.db2.gz NXZXEEZTRMMKPZ-PLNGDYQASA-N -1 0 193.206 0.712 10 0 ACAERM C[C@@H](CC(C)(C)O)C(=O)[O-] 84327977 573830319 /nfs/dbraw/zinc/83/03/19/573830319.db2.gz RZTDUMZRMWLPGD-YFKPBYRVSA-N -1 0 146.186 0.868 10 0 ACAERM Cc1cccc(-n2oc(=O)[n-]c2=O)c1 238527998 573830484 /nfs/dbraw/zinc/83/04/84/573830484.db2.gz NXHKFJUQCANUQD-UHFFFAOYSA-N -1 0 192.174 0.427 10 0 ACAERM CC(C)(C)[C@@H](O)CS(=O)(=O)[O-] 238147344 573830638 /nfs/dbraw/zinc/83/06/38/573830638.db2.gz BJMYRWOWGQGPRE-YFKPBYRVSA-N -1 0 182.241 0.281 10 0 ACAERM CC(C)[C@H]1OC[C@@H](C(=O)[O-])O1 258431988 573830648 /nfs/dbraw/zinc/83/06/48/573830648.db2.gz FUCGTFHDDNFCNS-FSPLSTOPSA-N -1 0 160.169 0.469 10 0 ACAERM Cc1cc(C(=O)CN)c(F)cc1[O-] 258143044 573830773 /nfs/dbraw/zinc/83/07/73/573830773.db2.gz SSKPHAFQDYAXJH-UHFFFAOYSA-N -1 0 183.182 0.981 10 0 ACAERM CC(C)(C)[C@@H](O)[C@](C)(O)C(=O)[O-] 238149310 573830790 /nfs/dbraw/zinc/83/07/90/573830790.db2.gz XNAQYDHFBORUHB-XRGYYRRGSA-N -1 0 176.212 0.229 10 0 ACAERM CC(C)[C@@H]1OC[C@@H](C(=O)[O-])O1 258431987 573830926 /nfs/dbraw/zinc/83/09/26/573830926.db2.gz FUCGTFHDDNFCNS-CAHLUQPWSA-N -1 0 160.169 0.469 10 0 ACAERM Cc1cc(C(=O)[O-])nc2c1OCCN2 238531690 573830952 /nfs/dbraw/zinc/83/09/52/573830952.db2.gz MCCIDOLIISLOGA-UHFFFAOYSA-N -1 0 194.190 0.893 10 0 ACAERM CC(=O)N1C=CC=C[C@H]1CC(=O)[O-] 238147681 573831074 /nfs/dbraw/zinc/83/10/74/573831074.db2.gz LSDYJLCGLDVTHG-QMMMGPOBSA-N -1 0 181.191 0.762 10 0 ACAERM CN1N=C2C(CC[C@H]2CC(=O)[O-])C1=O 238531261 573831098 /nfs/dbraw/zinc/83/10/98/573831098.db2.gz FRMDNUFIBWSAKE-YFKPBYRVSA-N -1 0 196.206 0.630 10 0 ACAERM CC(C)[C@H]1OC[C@H](C(=O)[O-])O1 258431994 573831124 /nfs/dbraw/zinc/83/11/24/573831124.db2.gz FUCGTFHDDNFCNS-VDTYLAMSSA-N -1 0 160.169 0.469 10 0 ACAERM O=C([O-])c1ncc2cc(O)ccn12 257886313 573831258 /nfs/dbraw/zinc/83/12/58/573831258.db2.gz MRYKNFAJVLDZAF-UHFFFAOYSA-N -1 0 178.147 0.738 10 0 ACAERM CC(C)[C@@H]1OC[C@H](C(=O)[O-])O1 258431991 573831270 /nfs/dbraw/zinc/83/12/70/573831270.db2.gz FUCGTFHDDNFCNS-IYSWYEEDSA-N -1 0 160.169 0.469 10 0 ACAERM CC(=O)N1C=CSC[C@@H]1C(=O)[O-] 238147718 573831464 /nfs/dbraw/zinc/83/14/64/573831464.db2.gz VDGYRFVCABNQPO-ZCFIWIBFSA-N -1 0 187.220 0.506 10 0 ACAERM C[C@H](CC(C)(C)O)C(=O)[O-] 84327980 573831510 /nfs/dbraw/zinc/83/15/10/573831510.db2.gz RZTDUMZRMWLPGD-RXMQYKEDSA-N -1 0 146.186 0.868 10 0 ACAERM C[C@@H](C(=O)[O-])c1ccnn1C1COC1 257885238 573831608 /nfs/dbraw/zinc/83/16/08/573831608.db2.gz WCHFSKJVTIINBJ-ZCFIWIBFSA-N -1 0 196.206 0.643 10 0 ACAERM CC(C)n1c(C(=O)[O-])cnc1CO 257886331 573831900 /nfs/dbraw/zinc/83/19/00/573831900.db2.gz LDDBDLOYVINTMI-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM Cn1nc(-c2ccc[nH]2)[n-]c1=O 238527783 573831923 /nfs/dbraw/zinc/83/19/23/573831923.db2.gz MJUDGRREQHLJRN-UHFFFAOYSA-N -1 0 164.168 0.104 10 0 ACAERM COc1ncc(C(=O)[O-])c2oncc12 257886416 573832166 /nfs/dbraw/zinc/83/21/66/573832166.db2.gz WGIUSJJVNQXSMY-UHFFFAOYSA-N -1 0 194.146 0.930 10 0 ACAERM C[S@](=O)Cc1ccc(C(=O)[O-])cn1 87224025 573832234 /nfs/dbraw/zinc/83/22/34/573832234.db2.gz BOLVUUYLXIPYHA-CYBMUJFWSA-N -1 0 199.231 0.658 10 0 ACAERM CC(=O)N1C=CC=C[C@@H]1CC(=O)[O-] 238147659 573832237 /nfs/dbraw/zinc/83/22/37/573832237.db2.gz LSDYJLCGLDVTHG-MRVPVSSYSA-N -1 0 181.191 0.762 10 0 ACAERM CCn1[n-]cc(CO)c1=O 258143935 573832365 /nfs/dbraw/zinc/83/23/65/573832365.db2.gz XNCXKLQVWWMGAJ-UHFFFAOYSA-N -1 0 142.158 0.101 10 0 ACAERM C[C@H](C(=O)[O-])c1ccnn1C1COC1 257885237 573832467 /nfs/dbraw/zinc/83/24/67/573832467.db2.gz WCHFSKJVTIINBJ-LURJTMIESA-N -1 0 196.206 0.643 10 0 ACAERM CC(C)(C)N1C(=O)C(=O)[N-]C1=S 238148343 573832501 /nfs/dbraw/zinc/83/25/01/573832501.db2.gz NRWLEMLGZJJORV-UHFFFAOYSA-N -1 0 186.236 0.028 10 0 ACAERM CC(=O)N1C=CC(CC(=O)[O-])C=C1 238147627 573832534 /nfs/dbraw/zinc/83/25/34/573832534.db2.gz MZVPNJDYEAWZOM-UHFFFAOYSA-N -1 0 181.191 0.967 10 0 ACAERM O=C([O-])CC[C@@H]1COC[C@@H]1F 258432127 573835328 /nfs/dbraw/zinc/83/53/28/573835328.db2.gz DBVCVBOQDBVIGV-RITPCOANSA-N -1 0 162.160 0.836 10 0 ACAERM CN(C[C@H](O)CC(=O)[O-])c1cc[nH]c1 258966466 573835373 /nfs/dbraw/zinc/83/53/73/573835373.db2.gz LFSOROWIMMUMCK-MRVPVSSYSA-N -1 0 198.222 0.287 10 0 ACAERM Cc1[nH]c([C@H]2CCOC2)nc1C(=O)[O-] 258153416 573835422 /nfs/dbraw/zinc/83/54/22/573835422.db2.gz SFKAROHUVHKIBC-LURJTMIESA-N -1 0 196.206 0.920 10 0 ACAERM O=CN[C@@H]1CCCCC[C@H]1C(=O)[O-] 87221080 573835521 /nfs/dbraw/zinc/83/55/21/573835521.db2.gz RQSCNUAHYUOGRW-HTQZYQBOSA-N -1 0 185.223 0.766 10 0 ACAERM CC(=O)c1ccc(CC(=O)[O-])cn1 238140709 573836010 /nfs/dbraw/zinc/83/60/10/573836010.db2.gz LJGFXESHVKEUFX-UHFFFAOYSA-N -1 0 179.175 0.911 10 0 ACAERM CC/C(=C\CO)C(=O)[O-] 84202823 573837500 /nfs/dbraw/zinc/83/75/00/573837500.db2.gz FUDVIBKQDGPPOY-HWKANZROSA-N -1 0 130.143 0.400 10 0 ACAERM Nc1c[nH]nc1C(=O)[S-] 258153217 573837515 /nfs/dbraw/zinc/83/75/15/573837515.db2.gz PSIYGENCAWSHFA-UHFFFAOYSA-N -1 0 143.171 0.062 10 0 ACAERM CC(C)=CC[C@H]1C(=O)N[C@@H]1C(=O)[O-] 238155703 573837530 /nfs/dbraw/zinc/83/75/30/573837530.db2.gz IDJOJSXQATYHOO-RQJHMYQMSA-N -1 0 183.207 0.542 10 0 ACAERM CC(C)[C@@H]1CNC(=O)C[C@@H]1CC(=O)[O-] 238155154 573837635 /nfs/dbraw/zinc/83/76/35/573837635.db2.gz BQMQUUYAIDMZTR-SFYZADRCSA-N -1 0 199.250 0.869 10 0 ACAERM O=C([O-])CC[C@H]1COC[C@H]1F 258432101 573837689 /nfs/dbraw/zinc/83/76/89/573837689.db2.gz DBVCVBOQDBVIGV-NTSWFWBYSA-N -1 0 162.160 0.836 10 0 ACAERM CN(C[C@@H](O)CC(=O)[O-])c1cc[nH]c1 258966474 573837716 /nfs/dbraw/zinc/83/77/16/573837716.db2.gz LFSOROWIMMUMCK-QMMMGPOBSA-N -1 0 198.222 0.287 10 0 ACAERM C[NH2+]CC(=O)c1ccc(C(=O)[O-])cc1 257886547 573837888 /nfs/dbraw/zinc/83/78/88/573837888.db2.gz WIWDUTDVYIVDHU-UHFFFAOYSA-N -1 0 193.202 0.787 10 0 ACAERM C/C=C(/C)C(=O)OCC(=O)[N-]OC 308450574 573842459 /nfs/dbraw/zinc/84/24/59/573842459.db2.gz DIWVSHRTAJHMEW-XQRVVYSFSA-N -1 0 187.195 0.173 10 0 ACAERM CC(C)[C@@H]1C[C@@H](C(=O)[O-])ON1 238158418 573841721 /nfs/dbraw/zinc/84/17/21/573841721.db2.gz NBHJNNRGMOFROQ-WDSKDSINSA-N -1 0 159.185 0.389 10 0 ACAERM O=C([O-])/C=C\c1cnn2cccnc12 308450021 573842084 /nfs/dbraw/zinc/84/20/84/573842084.db2.gz MOTJFHFPJLMEJF-IHWYPQMZSA-N -1 0 189.174 0.827 10 0 ACAERM CC(=O)c1ncc([O-])cn1 238158799 573842108 /nfs/dbraw/zinc/84/21/08/573842108.db2.gz QCKFHTNCMQOVCO-UHFFFAOYSA-N -1 0 138.126 0.385 10 0 ACAERM CO[N-]C(=O)COC(=O)CC1CC1 308450469 573842192 /nfs/dbraw/zinc/84/21/92/573842192.db2.gz DDUPSFXFXFGFNX-UHFFFAOYSA-N -1 0 187.195 0.007 10 0 ACAERM CC(C)=CC[C@@H]1C(=O)N[C@@H]1C(=O)[O-] 238157884 573842233 /nfs/dbraw/zinc/84/22/33/573842233.db2.gz IDJOJSXQATYHOO-BQBZGAKWSA-N -1 0 183.207 0.542 10 0 ACAERM COCCC/C=C/C[C@H](O)C(=O)[O-] 78687822 573842289 /nfs/dbraw/zinc/84/22/89/573842289.db2.gz HMPMNCUIGVNCHO-KHVHVRLGSA-N -1 0 188.223 0.805 10 0 ACAERM CC(=O)C1=C([O-])C(C)(C)CC1=O 238159213 573846571 /nfs/dbraw/zinc/84/65/71/573846571.db2.gz JLESPKZOVNCCFF-SSDOTTSWSA-N -1 0 168.192 0.760 10 0 ACAERM CC(C)[N-]C(=S)SCC(N)=O 238159390 573846804 /nfs/dbraw/zinc/84/68/04/573846804.db2.gz YWQMBEWUZVELDZ-UHFFFAOYSA-N -1 0 192.309 0.488 10 0 ACAERM Cn1c(N)c(C(=O)[O-])cnc1=S 238535720 573846842 /nfs/dbraw/zinc/84/68/42/573846842.db2.gz XVNKTSKPVUFRGH-UHFFFAOYSA-N -1 0 185.208 0.430 10 0 ACAERM Cc1c(O)cc(C(=O)[O-])c(N)c1O 238537331 573847014 /nfs/dbraw/zinc/84/70/14/573847014.db2.gz WECGSZPNISAAQS-UHFFFAOYSA-N -1 0 183.163 0.687 10 0 ACAERM Cc1c(C(=O)[O-])cnn1[C@@H]1CCOC1 238536045 573847069 /nfs/dbraw/zinc/84/70/69/573847069.db2.gz QILGIRUVEBZDON-SSDOTTSWSA-N -1 0 196.206 0.851 10 0 ACAERM CN(C=O)C(C(=O)[O-])(C1CC1)C1CC1 308452477 573847232 /nfs/dbraw/zinc/84/72/32/573847232.db2.gz CSMYDFUZIQGCHF-UHFFFAOYSA-N -1 0 197.234 0.718 10 0 ACAERM CC(C)n1nccc1/C=C(\N)C(=O)[O-] 308453349 573847423 /nfs/dbraw/zinc/84/74/23/573847423.db2.gz HWLXGBCPPNNOOR-YVMONPNESA-N -1 0 195.222 0.848 10 0 ACAERM CC1(C)CCN(C(=O)/C=C/C(=O)[O-])C1 87232896 573847505 /nfs/dbraw/zinc/84/75/05/573847505.db2.gz PJOCUSAXSYFTKZ-ONEGZZNKSA-N -1 0 197.234 0.886 10 0 ACAERM CNc1ncc(C(=O)[O-])o1 257887768 573847516 /nfs/dbraw/zinc/84/75/16/573847516.db2.gz LPRKNCZPTPZIMT-UHFFFAOYSA-N -1 0 142.114 0.415 10 0 ACAERM Cc1ccc2ncnn2c1C(=O)[O-] 238537649 573847586 /nfs/dbraw/zinc/84/75/86/573847586.db2.gz YYSVCXGXSGDMAL-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM O=C([O-])Cc1c[nH]c([C@@H]2CCOC2)n1 258155495 573859305 /nfs/dbraw/zinc/85/93/05/573859305.db2.gz SIQZIJRMLCIXJA-ZCFIWIBFSA-N -1 0 196.206 0.541 10 0 ACAERM CC(C)=C[C@@]1(C)NC(=O)NC1=O 238167606 573858923 /nfs/dbraw/zinc/85/89/23/573858923.db2.gz HRMZUJSTKYVMKQ-MRVPVSSYSA-N -1 0 168.196 0.551 10 0 ACAERM COC(=O)Cc1c(C)noc1C(=O)[O-] 259576237 573858955 /nfs/dbraw/zinc/85/89/55/573858955.db2.gz JTYPVRPSDFSLCW-UHFFFAOYSA-N -1 0 199.162 0.397 10 0 ACAERM [NH3+][C@@H]1CCCn2cnc(C(=O)[O-])c21 258157153 573858976 /nfs/dbraw/zinc/85/89/76/573858976.db2.gz HOBNXMIAHZKUQM-RXMQYKEDSA-N -1 0 181.195 0.375 10 0 ACAERM CC(C)(C)C1C(=O)NC(=O)N=C1[O-] 101253368 573859076 /nfs/dbraw/zinc/85/90/76/573859076.db2.gz YPORGWCGCHDBLQ-UHFFFAOYSA-N -1 0 184.195 0.015 10 0 ACAERM CC(C)CC[C@@H](C(N)=O)C(=O)[O-] 78688013 573859094 /nfs/dbraw/zinc/85/90/94/573859094.db2.gz VPWUEFFZYUNKCU-LURJTMIESA-N -1 0 173.212 0.609 10 0 ACAERM CC1(C)OC(=O)[C@@]2(C(=O)[O-])C[C@@H]12 238167576 573859109 /nfs/dbraw/zinc/85/91/09/573859109.db2.gz BZGIEIRGMXQDFQ-NVNXEXLPSA-N -1 0 170.164 0.413 10 0 ACAERM COC(=O)c1nnsc1C(=O)[O-] 257890056 573859117 /nfs/dbraw/zinc/85/91/17/573859117.db2.gz IVPUUCKUWXSCRM-UHFFFAOYSA-N -1 0 188.164 0.023 10 0 ACAERM COc1c(C(=O)[O-])cnn1C1CC1 258163295 573859144 /nfs/dbraw/zinc/85/91/44/573859144.db2.gz YOAAYMWFNDNXNK-UHFFFAOYSA-N -1 0 182.179 0.925 10 0 ACAERM CC1(C)OC(=O)[C@]2(C(=O)[O-])C[C@H]12 238168230 573861665 /nfs/dbraw/zinc/86/16/65/573861665.db2.gz BZGIEIRGMXQDFQ-SPGJFGJESA-N -1 0 170.164 0.413 10 0 ACAERM Cc1[n-]n(-c2ccncn2)c(=O)c1C 122929733 573861748 /nfs/dbraw/zinc/86/17/48/573861748.db2.gz UJNATCQPFNQNIY-UHFFFAOYSA-N -1 0 190.206 0.985 10 0 ACAERM O=C1OC(=O)c2nc3ccc1cc3[n-]2 101328226 573861897 /nfs/dbraw/zinc/86/18/97/573861897.db2.gz QATZZVMJEZYINA-UHFFFAOYSA-N -1 0 188.142 0.874 10 0 ACAERM CC(=O)C([O-])=S 79642700 573861907 /nfs/dbraw/zinc/86/19/07/573861907.db2.gz UHTFUJYSNZPDEN-UHFFFAOYSA-N -1 0 104.130 0.461 10 0 ACAERM CC1COC(C)(C(=O)[O-])OC1 200458226 573861952 /nfs/dbraw/zinc/86/19/52/573861952.db2.gz SYRZJNMDIKISPY-UHFFFAOYSA-N -1 0 160.169 0.470 10 0 ACAERM CC(C)N1C(=O)[C@@H]2C[C@@H]2[C@H]1C(=O)[O-] 257891149 573862079 /nfs/dbraw/zinc/86/20/79/573862079.db2.gz NKKIPCKHAVTKFE-XVMARJQXSA-N -1 0 183.207 0.326 10 0 ACAERM O=C([O-])C(=O)c1cccc2c1CCO2 258165600 573862110 /nfs/dbraw/zinc/86/21/10/573862110.db2.gz VIKVJQDEDFOAGZ-UHFFFAOYSA-N -1 0 192.170 0.889 10 0 ACAERM CCC[C@H](Cc1cnn(C)n1)C(=O)[O-] 308458139 573862122 /nfs/dbraw/zinc/86/21/22/573862122.db2.gz CHZPFTJXKIKKDB-SSDOTTSWSA-N -1 0 197.238 0.859 10 0 ACAERM CC(C)C[C@@H](NC(=O)CC#N)C(=O)[O-] 216694279 573864986 /nfs/dbraw/zinc/86/49/86/573864986.db2.gz VNYLAKULUSQVSB-SSDOTTSWSA-N -1 0 198.222 0.516 10 0 ACAERM Cc1ccnc(N)c1[C@H](O)C(=O)[O-] 84379301 573865006 /nfs/dbraw/zinc/86/50/06/573865006.db2.gz ROLAXDAGLNYOHC-LURJTMIESA-N -1 0 182.179 0.090 10 0 ACAERM CSc1nnc(CC(=O)[O-])o1 79678777 573865010 /nfs/dbraw/zinc/86/50/10/573865010.db2.gz HGBLGYBZTGTTNE-UHFFFAOYSA-N -1 0 174.181 0.419 10 0 ACAERM CCOC(=O)c1cc(C(=O)[O-])ncn1 257890879 573865046 /nfs/dbraw/zinc/86/50/46/573865046.db2.gz XCNSQMNGWSWTBK-UHFFFAOYSA-N -1 0 196.162 0.352 10 0 ACAERM CC1=N[C@@H](C(=O)[O-])S/C1=C\CO 238172865 573865097 /nfs/dbraw/zinc/86/50/97/573865097.db2.gz JQUKUTNAVOKOKV-HYIMLASBSA-N -1 0 187.220 0.481 10 0 ACAERM Cc1cnc(N)c([C@@H](O)C(=O)[O-])c1 84379304 573865142 /nfs/dbraw/zinc/86/51/42/573865142.db2.gz CTCUMAWYKSZFII-ZCFIWIBFSA-N -1 0 182.179 0.090 10 0 ACAERM CC(C)[C@H]1C[C@H](C(=O)[O-])ON1 238169801 573865192 /nfs/dbraw/zinc/86/51/92/573865192.db2.gz NBHJNNRGMOFROQ-PHDIDXHHSA-N -1 0 159.185 0.389 10 0 ACAERM O=C([O-])[C@@H](O)[C@H]1Cc2ccccc2N1 84379347 573865328 /nfs/dbraw/zinc/86/53/28/573865328.db2.gz AFTIRCFJUFGHTR-BDAKNGLRSA-N -1 0 193.202 0.469 10 0 ACAERM O=C([O-])[C@@H](O)c1cncc(F)c1 84379259 573865412 /nfs/dbraw/zinc/86/54/12/573865412.db2.gz FTNMMJMANXEFHB-LURJTMIESA-N -1 0 171.127 0.339 10 0 ACAERM Cc1cc2c(o1)CC(=O)[N-]C2=O 238540629 573865476 /nfs/dbraw/zinc/86/54/76/573865476.db2.gz YJTVPOADZRQMBH-UHFFFAOYSA-N -1 0 165.148 0.401 10 0 ACAERM CNC(=O)N1CC[C@H](CC(=O)[O-])C1 84380575 573865496 /nfs/dbraw/zinc/86/54/96/573865496.db2.gz OGJUGNMCGDYPSG-ZCFIWIBFSA-N -1 0 186.211 0.122 10 0 ACAERM Cc1coc(C(N)=O)c1C(=O)[O-] 238548764 573865620 /nfs/dbraw/zinc/86/56/20/573865620.db2.gz IUPUAQIVVKWPHS-UHFFFAOYSA-N -1 0 169.136 0.385 10 0 ACAERM O=C([O-])[C@H](O)c1cncc(F)c1 84379260 573866117 /nfs/dbraw/zinc/86/61/17/573866117.db2.gz FTNMMJMANXEFHB-ZCFIWIBFSA-N -1 0 171.127 0.339 10 0 ACAERM CCN1C(=O)CC[C@@H](C(=O)[O-])[C@@H]1C 84345949 573866144 /nfs/dbraw/zinc/86/61/44/573866144.db2.gz YNIMASSGEWPAPV-NKWVEPMBSA-N -1 0 185.223 0.718 10 0 ACAERM O=C([O-])[C@H](O)[C@@H]1Cc2ccccc2N1 84379350 573866154 /nfs/dbraw/zinc/86/61/54/573866154.db2.gz AFTIRCFJUFGHTR-DTWKUNHWSA-N -1 0 193.202 0.469 10 0 ACAERM O=C([O-])[C@@H](O)CCC(F)(F)F 84379439 573866201 /nfs/dbraw/zinc/86/62/01/573866201.db2.gz IQFJCMWLQCJNHL-VKHMYHEASA-N -1 0 172.102 0.774 10 0 ACAERM CCc1cnc2c(C(=O)[O-])nnn2c1 257889608 573866297 /nfs/dbraw/zinc/86/62/97/573866297.db2.gz WUVJMMUTAFDJLD-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM Cc1cc(NC/C=C\C(=O)[O-])nn1C 308458829 573866320 /nfs/dbraw/zinc/86/63/20/573866320.db2.gz OLKSHSNEEGWWLO-ARJAWSKDSA-N -1 0 195.222 0.781 10 0 ACAERM Cc1cnc(N)c([C@H](O)C(=O)[O-])c1 84379303 573866388 /nfs/dbraw/zinc/86/63/88/573866388.db2.gz CTCUMAWYKSZFII-LURJTMIESA-N -1 0 182.179 0.090 10 0 ACAERM CCN1C(=O)CC[C@@H](C(=O)[O-])[C@H]1C 84345946 573866392 /nfs/dbraw/zinc/86/63/92/573866392.db2.gz YNIMASSGEWPAPV-RNFRBKRXSA-N -1 0 185.223 0.718 10 0 ACAERM CC(C)[C@H]1CNC(=O)C[C@@H]1CC(=O)[O-] 238162769 573866477 /nfs/dbraw/zinc/86/64/77/573866477.db2.gz BQMQUUYAIDMZTR-HTQZYQBOSA-N -1 0 199.250 0.869 10 0 ACAERM CC(=O)[C@@H]1CCC(=O)C[C@@H]1C(=O)[O-] 238161841 573866487 /nfs/dbraw/zinc/86/64/87/573866487.db2.gz JPXKDVRHHSMZKC-YUMQZZPRSA-N -1 0 184.191 0.645 10 0 ACAERM O=C([O-])CCc1cnn(C2COC2)c1 257889653 573866651 /nfs/dbraw/zinc/86/66/51/573866651.db2.gz WVQBJQFMGWSBSN-UHFFFAOYSA-N -1 0 196.206 0.472 10 0 ACAERM Cc1ccn(C)c2nc(=O)[n-]c(=O)c1-2 238548619 573866875 /nfs/dbraw/zinc/86/68/75/573866875.db2.gz MGTVRFKFRPGEBO-UHFFFAOYSA-N -1 0 191.190 0.040 10 0 ACAERM Cc1coc([O-])c(O)c1=O 238549307 573866928 /nfs/dbraw/zinc/86/69/28/573866928.db2.gz NWNZVSGRRVWKNN-UHFFFAOYSA-N -1 0 142.110 0.359 10 0 ACAERM CC(C)(O)C(=O)[C@H]1C[C@]1(C)C(=O)[O-] 238172279 573866976 /nfs/dbraw/zinc/86/69/76/573866976.db2.gz SZQIUKJGGVBRBJ-ANLVUFKYSA-N -1 0 186.207 0.437 10 0 ACAERM O=C([O-])[C@@H]1C[C@]12CC[C@@H](O)C2 258438707 573866999 /nfs/dbraw/zinc/86/69/99/573866999.db2.gz DUYUDMNUCHFSDI-GKROBHDKSA-N -1 0 156.181 0.622 10 0 ACAERM Cc1ccnc(N)c1[C@@H](O)C(=O)[O-] 84379302 573867077 /nfs/dbraw/zinc/86/70/77/573867077.db2.gz ROLAXDAGLNYOHC-ZCFIWIBFSA-N -1 0 182.179 0.090 10 0 ACAERM Cn1nc(CF)c(F)c1C(=O)[O-] 238540235 573867125 /nfs/dbraw/zinc/86/71/25/573867125.db2.gz ZTDFAPBZCNHJGF-UHFFFAOYSA-N -1 0 176.122 0.727 10 0 ACAERM NC(=O)COc1ccc(N)c([S-])c1 238549218 573867144 /nfs/dbraw/zinc/86/71/44/573867144.db2.gz JASCUBXVRNWDSD-UHFFFAOYSA-N -1 0 198.247 0.422 10 0 ACAERM CCn1nccc1[C@@H](O)C(=O)[O-] 84379426 573867217 /nfs/dbraw/zinc/86/72/17/573867217.db2.gz OVBMRQSKFYPSEI-ZCFIWIBFSA-N -1 0 170.168 0.021 10 0 ACAERM CC(C)(O)C(=O)[C@H]1C[C@@]1(C)C(=O)[O-] 238172246 573867228 /nfs/dbraw/zinc/86/72/28/573867228.db2.gz SZQIUKJGGVBRBJ-MLUIRONXSA-N -1 0 186.207 0.437 10 0 ACAERM O=C([O-])C1CN(C(=O)NC2CCC2)C1 84407919 573875924 /nfs/dbraw/zinc/87/59/24/573875924.db2.gz XPMIZIRSQTZNRL-UHFFFAOYSA-N -1 0 198.222 0.265 10 0 ACAERM C[C@]1(c2cc(C(=O)[O-])n[nH]2)CCOC1 258169930 573876144 /nfs/dbraw/zinc/87/61/44/573876144.db2.gz UGADMCFPFMOTCE-VIFPVBQESA-N -1 0 196.206 0.786 10 0 ACAERM O=C([O-])Cc1cnc(CCCO)o1 257895227 573876207 /nfs/dbraw/zinc/87/62/07/573876207.db2.gz BKYJEJGYPYQLGF-UHFFFAOYSA-N -1 0 185.179 0.227 10 0 ACAERM C[C@@]1(c2cc(C(=O)[O-])n[nH]2)CCOC1 258169925 573876226 /nfs/dbraw/zinc/87/62/26/573876226.db2.gz UGADMCFPFMOTCE-SECBINFHSA-N -1 0 196.206 0.786 10 0 ACAERM CC(C)[C@H]1C(=O)OC[C@H]1C(=O)[O-] 238176445 573878136 /nfs/dbraw/zinc/87/81/36/573878136.db2.gz OALKTAGQHVDODR-PHDIDXHHSA-N -1 0 172.180 0.516 10 0 ACAERM CC(C)[C@H](C)N(C)C(=O)CC(=O)[O-] 50913883 573878146 /nfs/dbraw/zinc/87/81/46/573878146.db2.gz VMIURENWRYUOJZ-ZETCQYMHSA-N -1 0 187.239 0.964 10 0 ACAERM C[C@@H]1C(C(=O)[O-])[C@H]1C 76570434 573878194 /nfs/dbraw/zinc/87/81/94/573878194.db2.gz VEQMUQZKBLIXLT-IMJSIDKUSA-N -1 0 114.144 0.973 10 0 ACAERM O=C1O[C@@H]2C[C@H]1[C@H](C(=O)[O-])C2 101715577 573878476 /nfs/dbraw/zinc/87/84/76/573878476.db2.gz YWHQIVJPIBHBSV-LMVFSUKVSA-N -1 0 156.137 0.023 10 0 ACAERM CC1(C)OC(=O)CC[C@@H]1C(=O)[O-] 238165481 573878487 /nfs/dbraw/zinc/87/84/87/573878487.db2.gz IGVIDLSUJAOIIH-RXMQYKEDSA-N -1 0 172.180 0.803 10 0 ACAERM CC1(C)OC(=O)CC[C@H]1C(=O)[O-] 238165545 573878747 /nfs/dbraw/zinc/87/87/47/573878747.db2.gz IGVIDLSUJAOIIH-YFKPBYRVSA-N -1 0 172.180 0.803 10 0 ACAERM CC[C@H](C[C@H](C)O)N/C=C/C(=O)[O-] 716827924 573883990 /nfs/dbraw/zinc/88/39/90/573883990.db2.gz JCBIHSZNYUPCCK-ODAVYXMRSA-N -1 0 187.239 0.724 10 0 ACAERM Cn1nnc2cc([O-])c(F)cc21 238554598 573884204 /nfs/dbraw/zinc/88/42/04/573884204.db2.gz GLHVBVCEBUDBPG-UHFFFAOYSA-N -1 0 167.143 0.813 10 0 ACAERM Cn1ccc(CC(=O)[O-])c(F)c1=O 238549458 573884539 /nfs/dbraw/zinc/88/45/39/573884539.db2.gz KRPJJOQZKFLAAJ-UHFFFAOYSA-N -1 0 185.154 0.152 10 0 ACAERM CCc1cc(C(=O)[O-])n2nncc2n1 257893943 573884650 /nfs/dbraw/zinc/88/46/50/573884650.db2.gz XSHAWDVMHIUOHP-UHFFFAOYSA-N -1 0 192.178 0.385 10 0 ACAERM NC(=O)[C@@]1(C(=O)[O-])Cc2ccccc21 238549413 573883972 /nfs/dbraw/zinc/88/39/72/573883972.db2.gz RSEDJUDISUNJJF-SNVBAGLBSA-N -1 0 191.186 0.050 10 0 ACAERM COc1cnn(CCC(=O)[O-])c1 257892704 573885932 /nfs/dbraw/zinc/88/59/32/573885932.db2.gz GXODZQHWEPLJPF-UHFFFAOYSA-N -1 0 170.168 0.366 10 0 ACAERM CC(=O)[C@@]1(C(C)(C)C)O[C@H]1C(=O)[O-] 238182306 573886069 /nfs/dbraw/zinc/88/60/69/573886069.db2.gz NFJZYGBXOUYSSL-IMTBSYHQSA-N -1 0 186.207 0.844 10 0 ACAERM CO[C@@H]1C[C@@H](C(=O)[O-])C[C@@H]1F 258445305 573886196 /nfs/dbraw/zinc/88/61/96/573886196.db2.gz FJOCOBXWWQYOJF-HCWXCVPCSA-N -1 0 162.160 0.834 10 0 ACAERM CC(=O)[C@@]1(C(C)(C)C)O[C@@H]1C(=O)[O-] 238182282 573886258 /nfs/dbraw/zinc/88/62/58/573886258.db2.gz NFJZYGBXOUYSSL-HZGVNTEJSA-N -1 0 186.207 0.844 10 0 ACAERM CC12CCC(C(=O)[O-])(CC1)NC2=O 238180358 573886267 /nfs/dbraw/zinc/88/62/67/573886267.db2.gz JFGDLNIYEZOAJG-UHFFFAOYSA-N -1 0 183.207 0.520 10 0 ACAERM Cc1c[nH]c(C=O)c1CC(=O)[O-] 238554614 573886405 /nfs/dbraw/zinc/88/64/05/573886405.db2.gz QQXPIURIIWVLLD-UHFFFAOYSA-N -1 0 167.164 0.763 10 0 ACAERM CC1=C[C@@H]2OCC(=O)[C@H]2[C@@H](C(=O)[O-])C1 238179483 573886420 /nfs/dbraw/zinc/88/64/20/573886420.db2.gz YMQKPGILPVNLFD-CNUIFLNQSA-N -1 0 196.202 0.621 10 0 ACAERM Cc1cn2ncnc2cc1C(=O)[O-] 238555177 573886558 /nfs/dbraw/zinc/88/65/58/573886558.db2.gz DPPGSQOGAFZSLG-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CC(C)N1C[C@@](C)(C(=O)[O-])OC1=O 257892977 573886626 /nfs/dbraw/zinc/88/66/26/573886626.db2.gz GTCIKWUUKLPFQJ-QMMMGPOBSA-N -1 0 187.195 0.690 10 0 ACAERM C[C@@H]1CCC[C@@H](O)[C@@H]1C(=O)[O-] 144979292 573890403 /nfs/dbraw/zinc/89/04/03/573890403.db2.gz HDVPXFJIEKYHBV-FSDSQADBSA-N -1 0 158.197 0.868 10 0 ACAERM CO[C@@H]1C[C@@H](C(=O)[O-])C[C@H]1F 258445312 573890416 /nfs/dbraw/zinc/89/04/16/573890416.db2.gz FJOCOBXWWQYOJF-KVQBGUIXSA-N -1 0 162.160 0.834 10 0 ACAERM NC(=O)[C@H]1CCC[C@H]1CC(=O)[O-] 238562033 573890485 /nfs/dbraw/zinc/89/04/85/573890485.db2.gz DNTFIUWBQIISNN-WDSKDSINSA-N -1 0 171.196 0.363 10 0 ACAERM CC(=O)N(Cl)[C@H](C)C(=O)[O-] 144987756 573890488 /nfs/dbraw/zinc/89/04/88/573890488.db2.gz IBOUSGHWAXSQGL-GSVOUGTGSA-N -1 0 165.576 0.462 10 0 ACAERM C[C@@H]1C[C@H](C(=O)[O-])CC[C@@H]1O 76593047 573890668 /nfs/dbraw/zinc/89/06/68/573890668.db2.gz LUFOMQLQVYBDBL-QYNIQEEDSA-N -1 0 158.197 0.868 10 0 ACAERM C=COCCCNC(=O)CC(=O)[O-] 50917814 573891549 /nfs/dbraw/zinc/89/15/49/573891549.db2.gz GHWIAKDGOAZJFC-UHFFFAOYSA-N -1 0 187.195 0.128 10 0 ACAERM CCCCC(=O)[N-]C#N 80360866 573891206 /nfs/dbraw/zinc/89/12/06/573891206.db2.gz XMHRDISBPYNHFW-UHFFFAOYSA-N -1 0 126.159 0.774 10 0 ACAERM Nc1cc(C(=O)[S-])no1 257894452 573891333 /nfs/dbraw/zinc/89/13/33/573891333.db2.gz JPFQYVGVLPHNAB-UHFFFAOYSA-N -1 0 144.155 0.327 10 0 ACAERM CO[C@@H]1C[C@H](C(=O)[O-])C[C@@H]1F 258445317 573891491 /nfs/dbraw/zinc/89/14/91/573891491.db2.gz FJOCOBXWWQYOJF-NGJCXOISSA-N -1 0 162.160 0.834 10 0 ACAERM O=C([O-])C/C=C\CCCO 258175087 573898712 /nfs/dbraw/zinc/89/87/12/573898712.db2.gz LSMFAIBOSLRGIE-IWQZZHSRSA-N -1 0 144.170 0.790 10 0 ACAERM O=c1c(CCO)c[n-]n1C1CCC1 258175451 573899011 /nfs/dbraw/zinc/89/90/11/573899011.db2.gz ZEZNEEWNZGRYSI-UHFFFAOYSA-N -1 0 182.223 0.849 10 0 ACAERM CC1([C@@](C)(O)C(=O)[O-])CC1 87366773 573899266 /nfs/dbraw/zinc/89/92/66/573899266.db2.gz VZRVCSSIJFXSNJ-ZETCQYMHSA-N -1 0 144.170 0.622 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1C(=O)c1cc[nH]c1 259224130 573899338 /nfs/dbraw/zinc/89/93/38/573899338.db2.gz QFNAFWSXNHWGNQ-BQBZGAKWSA-N -1 0 179.175 0.918 10 0 ACAERM CCc1cc(=O)[n-]c(-c2nc[nH]n2)n1 102385997 573899371 /nfs/dbraw/zinc/89/93/71/573899371.db2.gz VJEDGIOZBCVLQC-UHFFFAOYSA-N -1 0 191.194 0.117 10 0 ACAERM CC[C@](O)(C(=O)[O-])C1CCOCC1 84450926 573901021 /nfs/dbraw/zinc/90/10/21/573901021.db2.gz CLHAQGYAVSVKGO-SECBINFHSA-N -1 0 188.223 0.639 10 0 ACAERM O=C([O-])CCCc1nnns1 259230746 573901040 /nfs/dbraw/zinc/90/10/40/573901040.db2.gz CIYZZNFNSJZLBY-UHFFFAOYSA-N -1 0 173.197 0.340 10 0 ACAERM CC1=C(C(=O)[O-])CCOCCO1 238190738 573901137 /nfs/dbraw/zinc/90/11/37/573901137.db2.gz UHZPUFIVFOSYBP-UHFFFAOYSA-N -1 0 172.180 0.782 10 0 ACAERM CC1=C(C(=O)[O-])C(=O)NC(C)(C)C1 238189996 573901173 /nfs/dbraw/zinc/90/11/73/573901173.db2.gz AQWSZOTXGWYJKE-UHFFFAOYSA-N -1 0 183.207 0.686 10 0 ACAERM Cc1nsc(-n2[n-]c(C)cc2=O)n1 238190381 573901205 /nfs/dbraw/zinc/90/12/05/573901205.db2.gz XQDVDDDEPQPCQJ-UHFFFAOYSA-N -1 0 196.235 0.959 10 0 ACAERM CC(C)(C)N1C[C@@H]2[C@@H](C(=O)[O-])[C@@H]2C1=O 259230022 573901210 /nfs/dbraw/zinc/90/12/10/573901210.db2.gz KEGRWGDPYZGEDK-RRKCRQDMSA-N -1 0 197.234 0.574 10 0 ACAERM O=C([O-])[C@@H]1COc2cccc(O)c2N1 259583657 573901283 /nfs/dbraw/zinc/90/12/83/573901283.db2.gz YLFZTLKWFFFHGO-YFKPBYRVSA-N -1 0 195.174 0.650 10 0 ACAERM CN(C)c1ccc(CC(=O)[O-])n1C 76606648 573901574 /nfs/dbraw/zinc/90/15/74/573901574.db2.gz SHWMUPJKYDROEL-UHFFFAOYSA-N -1 0 182.223 0.718 10 0 ACAERM O=C([O-])[C@H]1COc2cccc(O)c2N1 259583654 573901737 /nfs/dbraw/zinc/90/17/37/573901737.db2.gz YLFZTLKWFFFHGO-RXMQYKEDSA-N -1 0 195.174 0.650 10 0 ACAERM Cc1cc(=O)n(-c2nnc(C)s2)[n-]1 238190517 573901751 /nfs/dbraw/zinc/90/17/51/573901751.db2.gz LCIZVFUVYCBLAT-UHFFFAOYSA-N -1 0 196.235 0.959 10 0 ACAERM CC1(C)O[C@](C)(C(=O)[O-])CC[C@H]1O 238191270 573902731 /nfs/dbraw/zinc/90/27/31/573902731.db2.gz XRMPGSBPTZFTFC-MUWHJKNJSA-N -1 0 188.223 0.780 10 0 ACAERM C[C@H](C(=O)[O-])c1ccnn1CCO 257902696 573902741 /nfs/dbraw/zinc/90/27/41/573902741.db2.gz PCLMBFRJEIUPGO-LURJTMIESA-N -1 0 184.195 0.064 10 0 ACAERM CN(C(=O)/C=C/C(=O)[O-])C(C)(C)C 258999330 573902847 /nfs/dbraw/zinc/90/28/47/573902847.db2.gz QXNCJJCCKMYUAB-AATRIKPKSA-N -1 0 185.223 0.884 10 0 ACAERM CC1=C(C(=O)[O-])[C@H](O)C[C@](C)(O)C1 238192191 573903201 /nfs/dbraw/zinc/90/32/01/573903201.db2.gz OKPDLYWRWGQVHY-HZGVNTEJSA-N -1 0 186.207 0.293 10 0 ACAERM CC1(C)SC(=O)CN[C@@H]1C(=O)[O-] 238192872 573903314 /nfs/dbraw/zinc/90/33/14/573903314.db2.gz GGHPEWAXKNBVAE-RXMQYKEDSA-N -1 0 189.236 0.081 10 0 ACAERM O=c1[nH]nc2cccc([O-])n12 258451694 573906936 /nfs/dbraw/zinc/90/69/36/573906936.db2.gz GAOHEUWGGKSWMB-UHFFFAOYSA-N -1 0 151.125 0.141 10 0 ACAERM CC1(C)CCC(=O)O[C@@H]1C(=O)[O-] 238194075 573906981 /nfs/dbraw/zinc/90/69/81/573906981.db2.gz XAIUVTJNJZDUSH-ZCFIWIBFSA-N -1 0 172.180 0.803 10 0 ACAERM Cc1nn(CC(C)C)nc1C(=O)[O-] 238193287 573907161 /nfs/dbraw/zinc/90/71/61/573907161.db2.gz KABMEJFDKZCMPD-UHFFFAOYSA-N -1 0 183.211 0.941 10 0 ACAERM C[C@@]1(C(=O)[O-])COC[C@H]1F 258521293 573907171 /nfs/dbraw/zinc/90/71/71/573907171.db2.gz MILYUQPWAFWPFJ-INEUFUBQSA-N -1 0 148.133 0.446 10 0 ACAERM COC[C@@](C)(F)CC(=O)[O-] 258521308 573907263 /nfs/dbraw/zinc/90/72/63/573907263.db2.gz MIOKPYJBBJPWNO-LURJTMIESA-N -1 0 150.149 0.836 10 0 ACAERM Cc1ccc(N[C@@H]2C[C@@H]2C(=O)[O-])nn1 259228612 573907365 /nfs/dbraw/zinc/90/73/65/573907365.db2.gz JUVUJIFHNYUCOM-NKWVEPMBSA-N -1 0 193.206 0.670 10 0 ACAERM CN1C[C@@](C)(CCC(=O)[O-])OC1=O 258177841 573907498 /nfs/dbraw/zinc/90/74/98/573907498.db2.gz ZIMFZEDDVCFZSZ-MRVPVSSYSA-N -1 0 187.195 0.692 10 0 ACAERM C[C@]1(C(=O)[O-])COC[C@H]1F 258521301 573907545 /nfs/dbraw/zinc/90/75/45/573907545.db2.gz MILYUQPWAFWPFJ-XINAWCOVSA-N -1 0 148.133 0.446 10 0 ACAERM Cc1ccccc1[C@@H](NC=O)C(=O)[O-] 84703862 573913583 /nfs/dbraw/zinc/91/35/83/573913583.db2.gz XQLGSRZTNIMEPS-SECBINFHSA-N -1 0 193.202 0.867 10 0 ACAERM O=C([O-])c1cnoc1C[C@@H]1CCOC1 259232508 573907668 /nfs/dbraw/zinc/90/76/68/573907668.db2.gz MPGGFVMGHBBJMY-LURJTMIESA-N -1 0 197.190 0.952 10 0 ACAERM Cc1cc(-n2cnc(C(=O)[O-])c2)[nH]n1 76635291 573913592 /nfs/dbraw/zinc/91/35/92/573913592.db2.gz OGMMINPHPRVNTE-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM CCOCc1n[nH]cc1C(=O)[O-] 257897647 573913626 /nfs/dbraw/zinc/91/36/26/573913626.db2.gz KBZXFDUSCOEFFQ-UHFFFAOYSA-N -1 0 170.168 0.644 10 0 ACAERM COC(=O)Nc1cccc(C(=O)[O-])n1 84698423 573913691 /nfs/dbraw/zinc/91/36/91/573913691.db2.gz ZSIYSJJERPWUNP-UHFFFAOYSA-N -1 0 196.162 0.958 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)Cc1ncno1 44621494 573913731 /nfs/dbraw/zinc/91/37/31/573913731.db2.gz FULQOHAWNYKGPF-ZCFIWIBFSA-N -1 0 199.210 0.365 10 0 ACAERM O=C([O-])CN1C(=O)NC[C@@H]2CCC[C@@H]21 257897367 573913739 /nfs/dbraw/zinc/91/37/39/573913739.db2.gz VKEDSRAJMQNZSR-BQBZGAKWSA-N -1 0 198.222 0.265 10 0 ACAERM CC(=O)CCc1n[n-]c(=S)o1 259236444 573913788 /nfs/dbraw/zinc/91/37/88/573913788.db2.gz PLTOUHDVECKVQV-UHFFFAOYSA-N -1 0 172.209 0.880 10 0 ACAERM Cn1cc2cc(C(=O)[O-])cc(O)c2n1 257898157 573913801 /nfs/dbraw/zinc/91/38/01/573913801.db2.gz YHBONRAESWQJAU-UHFFFAOYSA-N -1 0 192.174 0.977 10 0 ACAERM O=C([O-])[C@H]1C[C@@H]1c1ncccn1 259236484 573913806 /nfs/dbraw/zinc/91/38/06/573913806.db2.gz PNAMJFABYOGTIO-WDSKDSINSA-N -1 0 164.164 0.665 10 0 ACAERM Cc1nnc(CCCCC(=O)[O-])n1C 42031617 573913882 /nfs/dbraw/zinc/91/38/82/573913882.db2.gz QTXFESXNXUIKIB-UHFFFAOYSA-N -1 0 197.238 0.921 10 0 ACAERM COCCCC(=O)[N-]C#N 87436316 573913907 /nfs/dbraw/zinc/91/39/07/573913907.db2.gz XGTUGHGKCJVTNA-UHFFFAOYSA-N -1 0 142.158 0.010 10 0 ACAERM N#C[N-]C(=O)C[C@@H]1CCCCO1 87419808 573913938 /nfs/dbraw/zinc/91/39/38/573913938.db2.gz LCOAFWHFZUKJPO-ZETCQYMHSA-N -1 0 168.196 0.543 10 0 ACAERM CCN1CC(n2nccc2C(=O)[O-])C1 257898214 573913997 /nfs/dbraw/zinc/91/39/97/573913997.db2.gz YJHFWSIRQYJAOF-UHFFFAOYSA-N -1 0 195.222 0.458 10 0 ACAERM CN1C(=O)O[C@@H]2CC[C@H](C(=O)[O-])C[C@H]21 258180304 573914058 /nfs/dbraw/zinc/91/40/58/573914058.db2.gz UXXDRRDPIYIWMZ-RRKCRQDMSA-N -1 0 199.206 0.690 10 0 ACAERM CC[C@H](C(=O)[O-])N(C)c1ccncn1 44618982 573914065 /nfs/dbraw/zinc/91/40/65/573914065.db2.gz VLWXYXIHXRPHKN-SSDOTTSWSA-N -1 0 195.222 0.776 10 0 ACAERM Cc1n[nH]cc1-n1cnc(C(=O)[O-])c1 76635286 573914139 /nfs/dbraw/zinc/91/41/39/573914139.db2.gz QQCIGLFRYBSWGA-UHFFFAOYSA-N -1 0 192.178 0.602 10 0 ACAERM O=C([O-])CN1C(=O)N[C@H]2CCC[C@H]21 257898046 573914269 /nfs/dbraw/zinc/91/42/69/573914269.db2.gz OKWYTFLBZMFRJS-NTSWFWBYSA-N -1 0 184.195 0.017 10 0 ACAERM CC[C@@](C)(CO)[N-]C(=O)C(F)(F)F 80879633 573914928 /nfs/dbraw/zinc/91/49/28/573914928.db2.gz FLHLFPSRHSHLOS-LURJTMIESA-N -1 0 199.172 0.826 10 0 ACAERM COCCCc1n[n-]c(=S)o1 87436188 573914943 /nfs/dbraw/zinc/91/49/43/573914943.db2.gz RXTQGGWBJAEBOH-UHFFFAOYSA-N -1 0 174.225 0.937 10 0 ACAERM O=C([O-])C[C@H]1C=C[C@H](O)C1 80873188 573914963 /nfs/dbraw/zinc/91/49/63/573914963.db2.gz XAFVCDVVDSBQPL-WDSKDSINSA-N -1 0 142.154 0.398 10 0 ACAERM O=C([O-])[C@H](O)Oc1ccccc1 80856446 573914479 /nfs/dbraw/zinc/91/44/79/573914479.db2.gz UXWHGEBSCAHINE-MRVPVSSYSA-N -1 0 168.148 0.468 10 0 ACAERM O=C([O-])C[C@@H](CO)c1cccc(O)c1 258180489 573914563 /nfs/dbraw/zinc/91/45/63/573914563.db2.gz VALAVVPHCNXRGA-QMMMGPOBSA-N -1 0 196.202 0.943 10 0 ACAERM COC[C@H](C)CC(=O)[N-]C#N 87436319 573914578 /nfs/dbraw/zinc/91/45/78/573914578.db2.gz BISCBCJXLJMWME-ZCFIWIBFSA-N -1 0 156.185 0.256 10 0 ACAERM O=C([O-])C[C@H](CO)c1cccc(O)c1 258180484 573914592 /nfs/dbraw/zinc/91/45/92/573914592.db2.gz VALAVVPHCNXRGA-MRVPVSSYSA-N -1 0 196.202 0.943 10 0 ACAERM CC1(C)C[C@@H]1[C@@H](NC=O)C(=O)[O-] 642823867 573914609 /nfs/dbraw/zinc/91/46/09/573914609.db2.gz RTADPDHPEPJLKG-PHDIDXHHSA-N -1 0 171.196 0.232 10 0 ACAERM C[C@@H](C(=O)[O-])c1cccc(C(N)=O)c1 78711214 573914657 /nfs/dbraw/zinc/91/46/57/573914657.db2.gz ZRMUPJMZHDPNFW-ZCFIWIBFSA-N -1 0 193.202 0.974 10 0 ACAERM Cc1cnc2n1C[C@@H](CC(=O)[O-])NC2 76636432 573914689 /nfs/dbraw/zinc/91/46/89/573914689.db2.gz LQTGDUOKZONOFU-SSDOTTSWSA-N -1 0 195.222 0.138 10 0 ACAERM CC1=CS[C@H]2CC(=O)N2[C@H]1C(=O)[O-] 197128967 573914802 /nfs/dbraw/zinc/91/48/02/573914802.db2.gz CYKWNCDCFKIDDP-NKWVEPMBSA-N -1 0 199.231 0.649 10 0 ACAERM O=C([O-])CN1C(=O)NC[C@H]2CCC[C@@H]21 257897379 573915001 /nfs/dbraw/zinc/91/50/01/573915001.db2.gz VKEDSRAJMQNZSR-RQJHMYQMSA-N -1 0 198.222 0.265 10 0 ACAERM CC1(C)O[C@@](C)(C(=O)[O-])CC[C@H]1O 238185348 573915025 /nfs/dbraw/zinc/91/50/25/573915025.db2.gz XRMPGSBPTZFTFC-HZGVNTEJSA-N -1 0 188.223 0.780 10 0 ACAERM Cn1cc2c(C(=O)[O-])cc(N)cc2n1 257898178 573915027 /nfs/dbraw/zinc/91/50/27/573915027.db2.gz YHPRCOFICZFRMV-UHFFFAOYSA-N -1 0 191.190 0.854 10 0 ACAERM Cc1nn2c(C)c(C(=O)[O-])nc2n1C 258520523 573915069 /nfs/dbraw/zinc/91/50/69/573915069.db2.gz CDTIVLQWGZDTNI-UHFFFAOYSA-N -1 0 194.194 0.383 10 0 ACAERM C[C@H](C(=O)[O-])c1cccc(C(N)=O)c1 78711210 573915161 /nfs/dbraw/zinc/91/51/61/573915161.db2.gz ZRMUPJMZHDPNFW-LURJTMIESA-N -1 0 193.202 0.974 10 0 ACAERM O=C([O-])c1ncn2c1[C@H](O)CCC2 258180861 573915174 /nfs/dbraw/zinc/91/51/74/573915174.db2.gz IKSDVMSDBNLFQS-RXMQYKEDSA-N -1 0 182.179 0.409 10 0 ACAERM O=C([O-])CN1C(=O)NC[C@H]2CCC[C@H]21 257897377 573915284 /nfs/dbraw/zinc/91/52/84/573915284.db2.gz VKEDSRAJMQNZSR-RNFRBKRXSA-N -1 0 198.222 0.265 10 0 ACAERM Cc1cnc2n1C[C@H](CC(=O)[O-])NC2 76636430 573915301 /nfs/dbraw/zinc/91/53/01/573915301.db2.gz LQTGDUOKZONOFU-ZETCQYMHSA-N -1 0 195.222 0.138 10 0 ACAERM CC1=CS[C@@H]2CC(=O)N2[C@@H]1C(=O)[O-] 197128916 573915503 /nfs/dbraw/zinc/91/55/03/573915503.db2.gz CYKWNCDCFKIDDP-RQJHMYQMSA-N -1 0 199.231 0.649 10 0 ACAERM CC[C@@H]([C@H](O)C(=O)[O-])[C@H]1CCOC1 393571631 573926658 /nfs/dbraw/zinc/92/66/58/573926658.db2.gz ZBBZIEJKPKYJCZ-RNJXMRFFSA-N -1 0 188.223 0.495 10 0 ACAERM CCOC[C@H](C)n1nn[n-]c1=S 44726762 573926692 /nfs/dbraw/zinc/92/66/92/573926692.db2.gz JPTWFWYPTINHLL-YFKPBYRVSA-N -1 0 188.256 0.559 10 0 ACAERM COc1cc(=O)[nH]c(CCC(=O)[O-])n1 257901414 573926761 /nfs/dbraw/zinc/92/67/61/573926761.db2.gz YTYNDXWJFCIQET-UHFFFAOYSA-N -1 0 198.178 0.208 10 0 ACAERM O=C([O-])c1ccnn1[C@H]1CCCOC1 257905353 573933901 /nfs/dbraw/zinc/93/39/01/573933901.db2.gz ZJTRHOUJFDHGRZ-ZETCQYMHSA-N -1 0 196.206 0.933 10 0 ACAERM C[C@@H](C(=O)[O-])c1nnns1 259242247 573933906 /nfs/dbraw/zinc/93/39/06/573933906.db2.gz CYAISNPLFBDBNB-UWTATZPHSA-N -1 0 159.170 0.121 10 0 ACAERM CCCN(CC(=O)[O-])c1ccncn1 42288265 573933965 /nfs/dbraw/zinc/93/39/65/573933965.db2.gz BUZINWBEHKXBRE-UHFFFAOYSA-N -1 0 195.222 0.778 10 0 ACAERM CN(C(=O)NC/C=C/C(=O)[O-])C1CC1 308465784 573934063 /nfs/dbraw/zinc/93/40/63/573934063.db2.gz GWJDKEBVAIPQOC-NSCUHMNNSA-N -1 0 198.222 0.431 10 0 ACAERM C[C@H]1CN([C@H](C)CC(=O)[O-])C(=O)N1 259242414 573934071 /nfs/dbraw/zinc/93/40/71/573934071.db2.gz CZLKYXSZLJILEU-NTSWFWBYSA-N -1 0 186.211 0.263 10 0 ACAERM C[C@H]1CN([C@@H](C)CC(=O)[O-])C(=O)N1 259242427 573934151 /nfs/dbraw/zinc/93/41/51/573934151.db2.gz CZLKYXSZLJILEU-WDSKDSINSA-N -1 0 186.211 0.263 10 0 ACAERM CC(C)(C(=O)[O-])c1nc(O)cc(=O)[nH]1 257905394 573934190 /nfs/dbraw/zinc/93/41/90/573934190.db2.gz ZLHFUTZALHQDOB-UHFFFAOYSA-N -1 0 198.178 0.250 10 0 ACAERM CCCN(CC(=O)[O-])C(=O)NC 42274116 573934247 /nfs/dbraw/zinc/93/42/47/573934247.db2.gz VEZFOYLKYPGANH-UHFFFAOYSA-N -1 0 174.200 0.122 10 0 ACAERM C[C@H](C(=O)[O-])c1nnns1 259242245 573934361 /nfs/dbraw/zinc/93/43/61/573934361.db2.gz CYAISNPLFBDBNB-REOHCLBHSA-N -1 0 159.170 0.121 10 0 ACAERM C[C@@H]1CN([C@H](C)CC(=O)[O-])C(=O)N1 259242418 573934409 /nfs/dbraw/zinc/93/44/09/573934409.db2.gz CZLKYXSZLJILEU-PHDIDXHHSA-N -1 0 186.211 0.263 10 0 ACAERM COCCC[C@H]1OC[C@H](C(=O)[O-])O1 259244109 573937343 /nfs/dbraw/zinc/93/73/43/573937343.db2.gz NGIPTTRTIDXUDA-RQJHMYQMSA-N -1 0 190.195 0.239 10 0 ACAERM Cc1cnn(CCCCO)c1C(=O)[O-] 308469038 573937780 /nfs/dbraw/zinc/93/77/80/573937780.db2.gz AZLIYIHVPPEVLY-UHFFFAOYSA-N -1 0 198.222 0.662 10 0 ACAERM CC(C)(C)[C@H]1OC[C@@H](C(=O)[O-])O1 259244167 573937862 /nfs/dbraw/zinc/93/78/62/573937862.db2.gz NHFDQMAIGGJCFA-FSPLSTOPSA-N -1 0 174.196 0.859 10 0 ACAERM COc1ncnc(C)c1/C=C\C(=O)[O-] 216138029 573940596 /nfs/dbraw/zinc/94/05/96/573940596.db2.gz OEIUGCGXHLIQPD-ARJAWSKDSA-N -1 0 194.190 0.891 10 0 ACAERM O=C([O-])[C@H](O)COCc1ccncc1 308468423 573940643 /nfs/dbraw/zinc/94/06/43/573940643.db2.gz HAQMMWQOHTUQKB-MRVPVSSYSA-N -1 0 197.190 0.044 10 0 ACAERM C[C@]1(C(=O)[O-])COC(=O)N1C1CCC1 258183673 573940796 /nfs/dbraw/zinc/94/07/96/573940796.db2.gz MUMFZRWSVZWAFG-SECBINFHSA-N -1 0 199.206 0.834 10 0 ACAERM O=C([O-])c1cn(C2CC2)cnc1=O 257906701 573940920 /nfs/dbraw/zinc/94/09/20/573940920.db2.gz MZZAMVUQHZDGPH-UHFFFAOYSA-N -1 0 180.163 0.276 10 0 ACAERM CC1(c2noc(CC(=O)[O-])n2)CC1 87548677 573941286 /nfs/dbraw/zinc/94/12/86/573941286.db2.gz XLQCJJZCWWZMQF-UHFFFAOYSA-N -1 0 182.179 0.748 10 0 ACAERM O=c1c2c([n-]n1CCCO)CCOC2 257906805 573941686 /nfs/dbraw/zinc/94/16/86/573941686.db2.gz WOCRDVIZSRBAJV-UHFFFAOYSA-N -1 0 198.222 0.044 10 0 ACAERM Cc1ccc([C@H](O)C(=O)[O-])c(C=O)c1 258187046 573946232 /nfs/dbraw/zinc/94/62/32/573946232.db2.gz XCWHVJWPYUDZIF-VIFPVBQESA-N -1 0 194.186 0.926 10 0 ACAERM CC(C)(NC(=O)/C=C\C(=O)[O-])C1CC1 308469447 573946260 /nfs/dbraw/zinc/94/62/60/573946260.db2.gz JPGGQPMLYDCVAZ-WAYWQWQTSA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](N2CCCC2=O)C1 85007444 573946269 /nfs/dbraw/zinc/94/62/69/573946269.db2.gz ADUZZWGJWAUVEB-YUMQZZPRSA-N -1 0 197.234 0.862 10 0 ACAERM C[C@H](Cc1cccc[n+]1[O-])C(=O)[O-] 257907597 573946300 /nfs/dbraw/zinc/94/63/00/573946300.db2.gz PVUZUVDVTQIWNQ-SSDOTTSWSA-N -1 0 181.191 0.583 10 0 ACAERM CC1(C)C(=O)NC(=O)[C@@H]1CCC(=O)[O-] 238205652 573946409 /nfs/dbraw/zinc/94/64/09/573946409.db2.gz IKTYUMPJSGTTEX-YFKPBYRVSA-N -1 0 199.206 0.150 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](N2CCOC2=O)C1 85007475 573946441 /nfs/dbraw/zinc/94/64/41/573946441.db2.gz CIYINFUKONHSEJ-RQJHMYQMSA-N -1 0 199.206 0.692 10 0 ACAERM CCOCc1cc(C(=O)[O-])no1 42416731 573946516 /nfs/dbraw/zinc/94/65/16/573946516.db2.gz KQTWQRIMKXLJOM-UHFFFAOYSA-N -1 0 171.152 0.909 10 0 ACAERM CNc1nc(C)c(F)c(=O)[n-]1 85005142 573946588 /nfs/dbraw/zinc/94/65/88/573946588.db2.gz BXNQBCSCEZZCSZ-UHFFFAOYSA-N -1 0 157.148 0.259 10 0 ACAERM O=C([O-])[C@H]1CC[C@@H](n2cnnc2)C1 85007551 573947569 /nfs/dbraw/zinc/94/75/69/573947569.db2.gz MEWUGEBHSZTCMU-NKWVEPMBSA-N -1 0 181.195 0.704 10 0 ACAERM CC1(C)[C@@H](CC(N)=O)C[C@H]1C(=O)[O-] 238204233 573947577 /nfs/dbraw/zinc/94/75/77/573947577.db2.gz IRXDMKYJELISLW-RITPCOANSA-N -1 0 185.223 0.609 10 0 ACAERM CCC(O)(CC)C(=O)[N-]C#N 238205850 573947625 /nfs/dbraw/zinc/94/76/25/573947625.db2.gz IDBJCZDVXWKKAQ-UHFFFAOYSA-N -1 0 156.185 0.135 10 0 ACAERM O=C([O-])[C@H]1CC[C@H](N2CCOC2=O)C1 85007478 573947653 /nfs/dbraw/zinc/94/76/53/573947653.db2.gz CIYINFUKONHSEJ-BQBZGAKWSA-N -1 0 199.206 0.692 10 0 ACAERM NO[C@H]1CCCC[C@H]1C(=O)[O-] 258522835 573947720 /nfs/dbraw/zinc/94/77/20/573947720.db2.gz MLZDKMXLQIABGM-RITPCOANSA-N -1 0 159.185 0.520 10 0 ACAERM O=C(N[C@@H]1CC[C@@H](C(=O)[O-])C1)C1CC1 85006663 573947750 /nfs/dbraw/zinc/94/77/50/573947750.db2.gz FJSSWASSTDISCA-HTQZYQBOSA-N -1 0 197.234 0.766 10 0 ACAERM CNC(=O)N[C@H]1CC[C@H](C(=O)[O-])C1 85008678 573947755 /nfs/dbraw/zinc/94/77/55/573947755.db2.gz RCAVGUFWFALDLK-WDSKDSINSA-N -1 0 186.211 0.169 10 0 ACAERM COCCc1n[n-]c2cc(=O)ccn12 258461456 573947777 /nfs/dbraw/zinc/94/77/77/573947777.db2.gz XIISHVRSDNGLQY-UHFFFAOYSA-N -1 0 193.206 0.624 10 0 ACAERM CC1(c2noc(=NN)[n-]2)CC1 87553941 573947891 /nfs/dbraw/zinc/94/78/91/573947891.db2.gz XGMWYTMBCRUVGL-UHFFFAOYSA-N -1 0 154.173 0.407 10 0 ACAERM CCOCc1nc(C)c(F)c(=O)[n-]1 85005241 573947899 /nfs/dbraw/zinc/94/78/99/573947899.db2.gz MHMMJUCSAALLHR-UHFFFAOYSA-N -1 0 186.186 0.754 10 0 ACAERM C=CC(=O)N[C@@H]1CC[C@@H](C(=O)[O-])C1 85006341 573947943 /nfs/dbraw/zinc/94/79/43/573947943.db2.gz QWIHKKIRJMLCGT-RNFRBKRXSA-N -1 0 183.207 0.542 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](n2cnnc2)C1 85007557 573947973 /nfs/dbraw/zinc/94/79/73/573947973.db2.gz MEWUGEBHSZTCMU-RQJHMYQMSA-N -1 0 181.195 0.704 10 0 ACAERM C/C=C/C(=O)N[C@@H]1CC[C@H](C(=O)[O-])C1 85006361 573948021 /nfs/dbraw/zinc/94/80/21/573948021.db2.gz ZJSONHFJHTVISQ-RIAPOHOLSA-N -1 0 197.234 0.932 10 0 ACAERM O=C([O-])[C@@H]1CC[C@H](N2CCNC2=O)C1 85007450 573948056 /nfs/dbraw/zinc/94/80/56/573948056.db2.gz WNIJPPQPNVFCDD-RQJHMYQMSA-N -1 0 198.222 0.265 10 0 ACAERM C=CC(=O)N[C@@H]1CC[C@H](C(=O)[O-])C1 85006338 573948200 /nfs/dbraw/zinc/94/82/00/573948200.db2.gz QWIHKKIRJMLCGT-NKWVEPMBSA-N -1 0 183.207 0.542 10 0 ACAERM O=C(N[C@H]1CC[C@H](C(=O)[O-])C1)C1CC1 85006661 573948225 /nfs/dbraw/zinc/94/82/25/573948225.db2.gz FJSSWASSTDISCA-YUMQZZPRSA-N -1 0 197.234 0.766 10 0 ACAERM CN1C(=O)C[C@@H](C(=O)[O-])C12CC2 257909568 573951942 /nfs/dbraw/zinc/95/19/42/573951942.db2.gz AFVJYTFVBIJLEV-YFKPBYRVSA-N -1 0 169.180 0.082 10 0 ACAERM CCn1ncc(CO)c1C(=O)[O-] 257910893 573952027 /nfs/dbraw/zinc/95/20/27/573952027.db2.gz LZSJMWGEJXCDDX-UHFFFAOYSA-N -1 0 170.168 0.094 10 0 ACAERM CCC(=O)N[C@@H](C)[C@@H](C)C(=O)[O-] 127687397 573952112 /nfs/dbraw/zinc/95/21/12/573952112.db2.gz PJMKCMOWOXHWBM-RITPCOANSA-N -1 0 173.212 0.622 10 0 ACAERM CCC(=O)N[C@@H](C)[C@H](C)C(=O)[O-] 127687892 573952225 /nfs/dbraw/zinc/95/22/25/573952225.db2.gz PJMKCMOWOXHWBM-WDSKDSINSA-N -1 0 173.212 0.622 10 0 ACAERM CC1(C)C2=NNC(=O)C[C@@H]2[C@@H]1C(=O)[O-] 238207137 573952420 /nfs/dbraw/zinc/95/24/20/573952420.db2.gz KFFJMPCAZAJPSE-INEUFUBQSA-N -1 0 196.206 0.219 10 0 ACAERM CCn1nc(C)c(N)c1NCC(=O)[O-] 85022640 573955466 /nfs/dbraw/zinc/95/54/66/573955466.db2.gz OBQNLDKNEVLDPQ-UHFFFAOYSA-N -1 0 198.226 0.290 10 0 ACAERM CCC[C@@H](CON)C(=O)[O-] 257911530 573955544 /nfs/dbraw/zinc/95/55/44/573955544.db2.gz ALPWMEJKUJDVDU-YFKPBYRVSA-N -1 0 147.174 0.378 10 0 ACAERM CC1(C)C(=O)C[C@H](CC(=O)[O-])[C@@H]1O 238210032 573955585 /nfs/dbraw/zinc/95/55/85/573955585.db2.gz NEHPIOXGGFOLSB-XRGYYRRGSA-N -1 0 186.207 0.437 10 0 ACAERM O=c1nc(-c2cncs2)[n-]o1 87574937 573955709 /nfs/dbraw/zinc/95/57/09/573955709.db2.gz BPNLEDDCWBOYAJ-UHFFFAOYSA-N -1 0 169.165 0.899 10 0 ACAERM CSc1noc(N)c1C(=O)[O-] 87584246 573955731 /nfs/dbraw/zinc/95/57/31/573955731.db2.gz SUZUJTMXBKVGIF-UHFFFAOYSA-N -1 0 174.181 0.677 10 0 ACAERM CCc1c(C(=O)[O-])sc(=O)n1C 76780954 573955832 /nfs/dbraw/zinc/95/58/32/573955832.db2.gz DGJNLOKPGAUOOW-UHFFFAOYSA-N -1 0 187.220 0.707 10 0 ACAERM O=C([O-])C1C[C@@H]2CC(O)C[C@H]2C1 257911590 573955954 /nfs/dbraw/zinc/95/59/54/573955954.db2.gz ANBIKWUXUURYKT-INFAEJQFSA-N -1 0 170.208 0.868 10 0 ACAERM CC(F)(F)[C@@](C)(N)C(=O)[O-] 258522920 573955960 /nfs/dbraw/zinc/95/59/60/573955960.db2.gz MOMSFALXQKYNEY-BYPYZUCNSA-N -1 0 153.128 0.444 10 0 ACAERM COc1noc2c1CC[C@@H]2C(=O)[O-] 257911462 573956003 /nfs/dbraw/zinc/95/60/03/573956003.db2.gz QIKDZDRWZXXYIC-YFKPBYRVSA-N -1 0 183.163 0.798 10 0 ACAERM CN1C(=O)CC[C@H](C(=O)[O-])C12CC2 257912918 573963471 /nfs/dbraw/zinc/96/34/71/573963471.db2.gz QOEZHGMQOXQTIH-ZCFIWIBFSA-N -1 0 183.207 0.472 10 0 ACAERM NOC[C@H](C(=O)[O-])C(F)(F)F 257920913 573963723 /nfs/dbraw/zinc/96/37/23/573963723.db2.gz RKOWPNNFTNVPQA-UWTATZPHSA-N -1 0 173.090 0.140 10 0 ACAERM CC(C)[C@H](C)c1c([O-])[nH]c(=O)[nH]c1=O 238216251 573963894 /nfs/dbraw/zinc/96/38/94/573963894.db2.gz HLDVOKSBYLVVCR-YFKPBYRVSA-N -1 0 198.222 0.261 10 0 ACAERM Cc1oc(CNO)cc1C(=O)[O-] 235847506 573965742 /nfs/dbraw/zinc/96/57/42/573965742.db2.gz FYPMOQOUDPFAKH-UHFFFAOYSA-N -1 0 171.152 0.765 10 0 ACAERM O=C([O-])C[C@]1(O)C=CCC1 85071907 573965984 /nfs/dbraw/zinc/96/59/84/573965984.db2.gz AXFNJPJZCNGNGC-ZETCQYMHSA-N -1 0 142.154 0.542 10 0 ACAERM CC1=CC(=O)O[C@@](C)(C(=O)[O-])O1 238219086 573966114 /nfs/dbraw/zinc/96/61/14/573966114.db2.gz KJXADUBALUAPTA-ZETCQYMHSA-N -1 0 172.136 0.264 10 0 ACAERM O=C([O-])/C=C/C(=O)N[C@@H]1C[C@H]1C1CC1 716523077 573966119 /nfs/dbraw/zinc/96/61/19/573966119.db2.gz HYMLWCNPFKPYEH-XMYQNILUSA-N -1 0 195.218 0.542 10 0 ACAERM O=C([O-])[C@@H]1CCCN(c2ncc[nH]2)C1 104400993 573976376 /nfs/dbraw/zinc/97/63/76/573976376.db2.gz HROFSLMYHUVHHI-SSDOTTSWSA-N -1 0 195.222 0.711 10 0 ACAERM CCC1(C)C(=O)C=C([O-])CC1=O 238221767 573976664 /nfs/dbraw/zinc/97/66/64/573976664.db2.gz ITRHONQGUDOPDK-UHFFFAOYSA-N -1 0 168.192 0.904 10 0 ACAERM CCCC[C@H](ON)C(=O)[O-] 81951260 573976850 /nfs/dbraw/zinc/97/68/50/573976850.db2.gz OWZGYDHKGBCHSN-YFKPBYRVSA-N -1 0 147.174 0.520 10 0 ACAERM CC1(C)CCC(=C(O)C(=O)[O-])C1=O 238225758 573984089 /nfs/dbraw/zinc/98/40/89/573984089.db2.gz WMXAGOIHFWQFLQ-RXMQYKEDSA-N -1 0 184.191 0.645 10 0 ACAERM CC(=O)C=C([O-])c1cc(C)ncn1 104452784 573984186 /nfs/dbraw/zinc/98/41/86/573984186.db2.gz CLDSKJQFUWJUTJ-UHFFFAOYSA-N -1 0 178.191 0.947 10 0 ACAERM O=C1CCN(c2cc(C(=O)[O-])no2)C1 74242895 573984331 /nfs/dbraw/zinc/98/43/31/573984331.db2.gz KPZWDRSMICEEAY-UHFFFAOYSA-N -1 0 196.162 0.152 10 0 ACAERM CC(=O)C=C([O-])c1ccnc(C)n1 104452771 573984381 /nfs/dbraw/zinc/98/43/81/573984381.db2.gz KCFGSVLUFOYCHG-UHFFFAOYSA-N -1 0 178.191 0.947 10 0 ACAERM CC/C(=C\CCO)C(=O)[O-] 82094280 573984382 /nfs/dbraw/zinc/98/43/82/573984382.db2.gz RXVFAOLYPCRQKK-GQCTYLIASA-N -1 0 144.170 0.790 10 0 ACAERM CCCCc1nc(=O)o[n-]1 82062514 573984500 /nfs/dbraw/zinc/98/45/00/573984500.db2.gz AJNDENVCZRTLHN-UHFFFAOYSA-N -1 0 142.158 0.706 10 0 ACAERM C/C=C(\C(=O)[O-])[C@H](C)O 82090898 573984881 /nfs/dbraw/zinc/98/48/81/573984881.db2.gz USGUUIDQMKIDCI-BNWFAOCJSA-N -1 0 130.143 0.398 10 0 ACAERM CC/C=C/[C@H](O)S(=O)(=O)[O-] 238224683 573984957 /nfs/dbraw/zinc/98/49/57/573984957.db2.gz BMPAKIPSLKZILD-QLSVQJPWSA-N -1 0 166.198 0.159 10 0 ACAERM C/C=C(\C(=O)[O-])[C@@H](C)O 82090897 573985167 /nfs/dbraw/zinc/98/51/67/573985167.db2.gz USGUUIDQMKIDCI-YZRPVEKSSA-N -1 0 130.143 0.398 10 0 ACAERM CC(=O)C=C([O-])c1cncc(C)n1 104452768 573985389 /nfs/dbraw/zinc/98/53/89/573985389.db2.gz WZELKDMEAZOWKL-UHFFFAOYSA-N -1 0 178.191 0.947 10 0 ACAERM CC1(C)C(=O)N2[C@H](C(=O)[O-])CC[C@@H]21 238225752 573985495 /nfs/dbraw/zinc/98/54/95/573985495.db2.gz AKGFUBQTSDOKSA-NTSWFWBYSA-N -1 0 183.207 0.470 10 0 ACAERM CC(C)c1cc([C@@H](O)C(=O)[O-])on1 238233322 573990869 /nfs/dbraw/zinc/99/08/69/573990869.db2.gz YXNOYDXGFWEHGB-SSDOTTSWSA-N -1 0 185.179 0.916 10 0 ACAERM CC1(C)[C@H](CC(N)=O)C[C@H]1C(=O)[O-] 238233171 573990923 /nfs/dbraw/zinc/99/09/23/573990923.db2.gz IRXDMKYJELISLW-WDSKDSINSA-N -1 0 185.223 0.609 10 0 ACAERM CC(=O)n1cc(/C=C/C(=O)[O-])cn1 104464131 573991104 /nfs/dbraw/zinc/99/11/04/573991104.db2.gz FSHGTECAFQZTLI-NSCUHMNNSA-N -1 0 180.163 0.641 10 0 ACAERM Cc1cnc2nc(C(=O)[O-])cn2c1 104466987 573991161 /nfs/dbraw/zinc/99/11/61/573991161.db2.gz BOHVWGFJSJFGEG-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM CC(C)c1cc([C@H](O)C(=O)[O-])on1 238233415 573991232 /nfs/dbraw/zinc/99/12/32/573991232.db2.gz YXNOYDXGFWEHGB-ZETCQYMHSA-N -1 0 185.179 0.916 10 0 ACAERM CC(C)[C@H](C(=O)[O-])N(C)C=O 82243921 573991333 /nfs/dbraw/zinc/99/13/33/573991333.db2.gz KHVCFXNHLIKTRB-ZCFIWIBFSA-N -1 0 159.185 0.184 10 0 ACAERM CC1(C)[C@H](CC(N)=O)C[C@@H]1C(=O)[O-] 238233149 573991365 /nfs/dbraw/zinc/99/13/65/573991365.db2.gz IRXDMKYJELISLW-NTSWFWBYSA-N -1 0 185.223 0.609 10 0 ACAERM CC1=CCS(=O)(=O)[C@H]1CC(=O)[O-] 238235141 573995909 /nfs/dbraw/zinc/99/59/09/573995909.db2.gz LBKYUBQZVDFPDX-LURJTMIESA-N -1 0 190.220 0.204 10 0 ACAERM CCC[C@H]1OC(=O)C[C@@H]1C(=O)[O-] 238234313 573995437 /nfs/dbraw/zinc/99/54/37/573995437.db2.gz PVUTVKLUXBMCMM-NTSWFWBYSA-N -1 0 172.180 0.803 10 0 ACAERM CCCc1oc(=O)cc([O-])c1CO 238234699 573995474 /nfs/dbraw/zinc/99/54/74/573995474.db2.gz AZMXXNVKODJKDC-UHFFFAOYSA-N -1 0 184.191 0.790 10 0 ACAERM C[C@H](CC(=O)[O-])[S@@](=O)C(F)F 85159793 573995589 /nfs/dbraw/zinc/99/55/89/573995589.db2.gz BWTKBBDGVGMIDI-WQCBKAMWSA-N -1 0 186.179 0.821 10 0 ACAERM CC1(C)CO[C@](C)(C(=O)[O-])O1 238235490 573995694 /nfs/dbraw/zinc/99/56/94/573995694.db2.gz JULHGAAFPPKPQI-ZETCQYMHSA-N -1 0 160.169 0.613 10 0 ACAERM C[C@@H](CC(=O)[O-])[S@@](=O)C(F)F 85159791 573995708 /nfs/dbraw/zinc/99/57/08/573995708.db2.gz BWTKBBDGVGMIDI-ZWWCSAPESA-N -1 0 186.179 0.821 10 0 ACAERM CCC1=C(C(=O)[O-])[C@@](O)(CC)[C@@H]1O 238235296 573995710 /nfs/dbraw/zinc/99/57/10/573995710.db2.gz QRWDYWMSRKHDBY-APPZFPTMSA-N -1 0 186.207 0.293 10 0 ACAERM O=C([O-])Cc1csc(N2CCC2)n1 87665221 574005432 /nfs/dbraw/zinc/00/54/32/574005432.db2.gz BICSQPMTVQAVLN-UHFFFAOYSA-N -1 0 198.247 0.980 10 0 ACAERM CCC1(C2(C(=O)[O-])COC2)COC1 258523986 574005447 /nfs/dbraw/zinc/00/54/47/574005447.db2.gz HPKODERSVWIBEN-UHFFFAOYSA-N -1 0 186.207 0.514 10 0 ACAERM CCn1cncc1[C@@H](O)C(=O)[O-] 85185352 574005494 /nfs/dbraw/zinc/00/54/94/574005494.db2.gz VMOBSKLIEUZURT-ZCFIWIBFSA-N -1 0 170.168 0.021 10 0 ACAERM C/C(=C/C(=O)[O-])Cn1ccn(C)c1=O 87665735 574005523 /nfs/dbraw/zinc/00/55/23/574005523.db2.gz WXGJRPAXKGVVGK-ALCCZGGFSA-N -1 0 196.206 0.218 10 0 ACAERM CC1=CC[C@@](C(N)=O)(C(=O)[O-])CC1 238239803 574005674 /nfs/dbraw/zinc/00/56/74/574005674.db2.gz JGIBCWMOZGNIKL-SECBINFHSA-N -1 0 183.207 0.673 10 0 ACAERM Cc1cc(=O)cn[n-]1 104485106 574005702 /nfs/dbraw/zinc/00/57/02/574005702.db2.gz RBNCBSHIFFXTHT-UHFFFAOYSA-N -1 0 110.116 0.406 10 0 ACAERM CCC[C@@H]1C(=O)OC[C@H]1C(=O)[O-] 238240358 574006009 /nfs/dbraw/zinc/00/60/09/574006009.db2.gz IGBQUOAXZCSVFG-NTSWFWBYSA-N -1 0 172.180 0.660 10 0 ACAERM CCC[C@@H]1C(=O)OC[C@@H]1C(=O)[O-] 238239155 574007987 /nfs/dbraw/zinc/00/79/87/574007987.db2.gz IGBQUOAXZCSVFG-WDSKDSINSA-N -1 0 172.180 0.660 10 0 ACAERM CC[C@@](C)(CNC(N)=O)C(=O)[O-] 128033774 574007997 /nfs/dbraw/zinc/00/79/97/574007997.db2.gz TYHGAUKXILNBTG-ZETCQYMHSA-N -1 0 174.200 0.156 10 0 ACAERM O=C([O-])[C@H](O)c1ccc2n[nH]nc2c1 258201188 574007998 /nfs/dbraw/zinc/00/79/98/574007998.db2.gz YNBMHJSWOXDLIT-SSDOTTSWSA-N -1 0 193.162 0.076 10 0 ACAERM CCn1cncc1[C@H](O)C(=O)[O-] 85185351 574007633 /nfs/dbraw/zinc/00/76/33/574007633.db2.gz VMOBSKLIEUZURT-LURJTMIESA-N -1 0 170.168 0.021 10 0 ACAERM O=C([O-])Cc1ccc([C@@H](O)CO)cc1 258203292 574008653 /nfs/dbraw/zinc/00/86/53/574008653.db2.gz YQMIPXBILJUPFC-VIFPVBQESA-N -1 0 196.202 0.339 10 0 ACAERM CC(C)n1cc(CO)nc1C(=O)[O-] 258202993 574008698 /nfs/dbraw/zinc/00/86/98/574008698.db2.gz OHCMYJFMWQWFGB-UHFFFAOYSA-N -1 0 184.195 0.655 10 0 ACAERM O=C([O-])[C@@H](O)c1ccc2n[nH]nc2c1 258201191 574008274 /nfs/dbraw/zinc/00/82/74/574008274.db2.gz YNBMHJSWOXDLIT-ZETCQYMHSA-N -1 0 193.162 0.076 10 0 ACAERM CC(C)OCc1n[n-]c(=NN)s1 87694263 574019178 /nfs/dbraw/zinc/01/91/78/574019178.db2.gz UVJFWFLAWXTLDK-UHFFFAOYSA-N -1 0 188.256 0.749 10 0 ACAERM O=C([O-])CCc1cn2nccc2[nH]1 211426533 574018473 /nfs/dbraw/zinc/01/84/73/574018473.db2.gz IZNWZDWJHZZQHQ-UHFFFAOYSA-N -1 0 179.179 0.680 10 0 ACAERM CCC[C@H](CC(=O)[O-])NC(=O)NC 128121635 574018517 /nfs/dbraw/zinc/01/85/17/574018517.db2.gz RDMBYEMIJVAZMS-ZCFIWIBFSA-N -1 0 188.227 0.559 10 0 ACAERM Cc1ccc(C)n1C[C@@](C)(O)C(=O)[O-] 85231732 574018979 /nfs/dbraw/zinc/01/89/79/574018979.db2.gz WXQUWXCSHZEWOV-SNVBAGLBSA-N -1 0 197.234 0.941 10 0 ACAERM Cc1n[nH]c(C)c1N[C@@H](C)C(=O)[O-] 85230871 574018991 /nfs/dbraw/zinc/01/89/91/574018991.db2.gz KFDUGTBHOUWIKU-LURJTMIESA-N -1 0 183.211 0.912 10 0 ACAERM NN=c1[n-]nc(Cn2cccn2)s1 87693742 574019004 /nfs/dbraw/zinc/01/90/04/574019004.db2.gz XXSCUPWIMHFYGP-UHFFFAOYSA-N -1 0 196.239 0.069 10 0 ACAERM NN=c1[n-]nc(Cn2ccnc2)s1 87693746 574019046 /nfs/dbraw/zinc/01/90/46/574019046.db2.gz IOOPOHLPYVCIJK-UHFFFAOYSA-N -1 0 196.239 0.069 10 0 ACAERM Cc1n[nH]c(C)c1N[C@H](C)C(=O)[O-] 85230872 574019100 /nfs/dbraw/zinc/01/91/00/574019100.db2.gz KFDUGTBHOUWIKU-ZCFIWIBFSA-N -1 0 183.211 0.912 10 0 ACAERM C[C@@](O)(Cn1cccc1)C(=O)[O-] 85231733 574020396 /nfs/dbraw/zinc/02/03/96/574020396.db2.gz LNNOXYGRQHEXIK-MRVPVSSYSA-N -1 0 169.180 0.324 10 0 ACAERM O=C([O-])c1ccc([C@@H]2COCCN2)o1 104504606 574020825 /nfs/dbraw/zinc/02/08/25/574020825.db2.gz QUDLABXWTREPND-LURJTMIESA-N -1 0 197.190 0.639 10 0 ACAERM NN=c1[n-]c([C@@H]2CCCS2)no1 87716090 574020852 /nfs/dbraw/zinc/02/08/52/574020852.db2.gz DODVFLLLLHTYBC-BYPYZUCNSA-N -1 0 186.240 0.923 10 0 ACAERM O=c1[n-]c([C@@H]2CCCS2)n[nH]1 87717241 574024082 /nfs/dbraw/zinc/02/40/82/574024082.db2.gz UEZHLBWPALJZNC-BYPYZUCNSA-N -1 0 171.225 0.666 10 0 ACAERM Cc1[n-]n(N)c2cc(Cl)nc(=O)c1-2 143769187 574032560 /nfs/dbraw/zinc/03/25/60/574032560.db2.gz QWOCTFFOWHZWQX-UHFFFAOYSA-N -1 0 198.613 0.352 10 0 ACAERM O=C([O-])CC[S@](=O)CCF 87776825 574032571 /nfs/dbraw/zinc/03/25/71/574032571.db2.gz PFCDHSBMFAFVCI-SNVBAGLBSA-N -1 0 168.189 0.179 10 0 ACAERM CSCCC1(C(=O)[O-])OCCO1 143801256 574032776 /nfs/dbraw/zinc/03/27/76/574032776.db2.gz FPILLSPTFKEICN-UHFFFAOYSA-N -1 0 192.236 0.567 10 0 ACAERM CCC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 143704181 574032793 /nfs/dbraw/zinc/03/27/93/574032793.db2.gz NPOWZAYIAPSICH-UHNVWZDZSA-N -1 0 142.154 0.686 10 0 ACAERM CC(C)c1nc(CNCC(=O)[O-])no1 49336612 574032881 /nfs/dbraw/zinc/03/28/81/574032881.db2.gz SKXZVLNGAHENOW-UHFFFAOYSA-N -1 0 199.210 0.367 10 0 ACAERM Cc1cc(C)nc(O[C@H](C)C(=O)[O-])n1 143738923 574033013 /nfs/dbraw/zinc/03/30/13/574033013.db2.gz OPJNHNNHUMHNBB-SSDOTTSWSA-N -1 0 196.206 0.945 10 0 ACAERM C[C@H](C(=O)[O-])[S@@](=O)CCF 87776827 574033292 /nfs/dbraw/zinc/03/32/92/574033292.db2.gz NISGTGMWJMPMPP-PHNJOPHVSA-N -1 0 168.189 0.178 10 0 ACAERM O=C([O-])/C=C/c1cccc(=O)o1 143720293 574033579 /nfs/dbraw/zinc/03/35/79/574033579.db2.gz QZXFQWHPOOLENF-SNAWJCMRSA-N -1 0 166.132 0.738 10 0 ACAERM CCC(=O)[C@H]1C[C@H]1C(=O)[O-] 143704609 574033690 /nfs/dbraw/zinc/03/36/90/574033690.db2.gz NPOWZAYIAPSICH-CRCLSJGQSA-N -1 0 142.154 0.686 10 0 ACAERM CC(C)[C@@H](O)[C@@]1(C(=O)[O-])CCCO1 143820344 574033774 /nfs/dbraw/zinc/03/37/74/574033774.db2.gz IVSJUDRQZYVITM-VXNVDRBHSA-N -1 0 188.223 0.637 10 0 ACAERM CC(C)[C@H](O)[C@@]1(C(=O)[O-])CCCO1 143820566 574033858 /nfs/dbraw/zinc/03/38/58/574033858.db2.gz IVSJUDRQZYVITM-IONNQARKSA-N -1 0 188.223 0.637 10 0 ACAERM CC(C)[C@H](O)[C@]1(C(=O)[O-])CCCO1 143820148 574033913 /nfs/dbraw/zinc/03/39/13/574033913.db2.gz IVSJUDRQZYVITM-CBAPKCEASA-N -1 0 188.223 0.637 10 0 ACAERM CCC(=O)[C@H]1C[C@@H]1C(=O)[O-] 143704385 574033965 /nfs/dbraw/zinc/03/39/65/574033965.db2.gz NPOWZAYIAPSICH-WHFBIAKZSA-N -1 0 142.154 0.686 10 0 ACAERM O=C([O-])CC[S@@](=O)CCF 87776824 574034024 /nfs/dbraw/zinc/03/40/24/574034024.db2.gz PFCDHSBMFAFVCI-JTQLQIEISA-N -1 0 168.189 0.179 10 0 ACAERM C[C@@H](C(=O)[O-])[S@@](=O)CCF 87776826 574034205 /nfs/dbraw/zinc/03/42/05/574034205.db2.gz NISGTGMWJMPMPP-ZXPFJRLXSA-N -1 0 168.189 0.178 10 0 ACAERM C[C@H](C(=O)[O-])[S@](=O)CCF 87776829 574034215 /nfs/dbraw/zinc/03/42/15/574034215.db2.gz NISGTGMWJMPMPP-KNODYTOMSA-N -1 0 168.189 0.178 10 0 ACAERM C[C@@H](C(=O)[O-])[S@](=O)CCF 87776828 574034280 /nfs/dbraw/zinc/03/42/80/574034280.db2.gz NISGTGMWJMPMPP-MFXDVPHUSA-N -1 0 168.189 0.178 10 0 ACAERM Cc1ccc2nc(C(=O)[O-])cn2n1 258470130 574039285 /nfs/dbraw/zinc/03/92/85/574039285.db2.gz AJPAXPLGGCGISG-UHFFFAOYSA-N -1 0 177.163 0.736 10 0 ACAERM O=C([O-])[C@@H]1COC[C@H]1n1cccc1 85352836 574043994 /nfs/dbraw/zinc/04/39/94/574043994.db2.gz XSYQAHRQXPPVFG-HTQZYQBOSA-N -1 0 181.191 0.760 10 0 ACAERM O=C([O-])[C@H]1COC[C@H]1n1cccc1 85352834 574044196 /nfs/dbraw/zinc/04/41/96/574044196.db2.gz XSYQAHRQXPPVFG-JGVFFNPUSA-N -1 0 181.191 0.760 10 0 ACAERM O=C([O-])Cc1cn(Cl)cn1 112993476 574044718 /nfs/dbraw/zinc/04/47/18/574044718.db2.gz PFSLMRWYWCSKNF-UHFFFAOYSA-N -1 0 160.560 0.512 10 0 ACAERM CC[C@](C)(C(=O)OC)[C@H](O)C(=O)[O-] 213203172 574044722 /nfs/dbraw/zinc/04/47/22/574044722.db2.gz ILFHQTDZAOBXHG-XRGYYRRGSA-N -1 0 190.195 0.021 10 0 ACAERM CCOC(=O)N/C=C(/C)C(=O)[O-] 112980786 574044920 /nfs/dbraw/zinc/04/49/20/574044920.db2.gz ABWIFXPWDWMVPO-PLNGDYQASA-N -1 0 173.168 0.721 10 0 ACAERM O[C@H](F)C(F)(F)CF 112967300 574044970 /nfs/dbraw/zinc/04/49/70/574044970.db2.gz AOWVOSYMBLPOKE-REOHCLBHSA-N -1 0 132.056 0.879 10 0 ACAERM O=C([O-])c1ccnc(CF)n1 258526094 574048322 /nfs/dbraw/zinc/04/83/22/574048322.db2.gz MUDYMNHZDWHJJY-UHFFFAOYSA-N -1 0 156.116 0.644 10 0 ACAERM O=C([N-]c1cnoc1)c1cnsn1 306566323 629660808 /nfs/dbraw/zinc/66/08/08/629660808.db2.gz YZUZEUUSRPVNJV-UHFFFAOYSA-N -1 0 196.191 0.778 10 0 ACAERM CC(C)(C(=O)[O-])n1cc(C2CC2)nn1 72155285 629670136 /nfs/dbraw/zinc/67/01/36/629670136.db2.gz DRNNNYCPNFJBCZ-UHFFFAOYSA-N -1 0 195.222 0.975 10 0 ACAERM CO[N-]C(=O)C(C)(C)c1c[nH]cn1 306714300 629675431 /nfs/dbraw/zinc/67/54/31/629675431.db2.gz QKSCEFYRCSKAFA-UHFFFAOYSA-N -1 0 183.211 0.365 10 0 ACAERM CO[N-]C(=O)[C@H]1CCO[C@H]1C(C)C 306795256 629677352 /nfs/dbraw/zinc/67/73/52/629677352.db2.gz IIXIBJXPILEYSA-YUMQZZPRSA-N -1 0 187.239 0.725 10 0 ACAERM CO[N-]C(=O)[C@@H]1CCO[C@H]1C(C)C 306795255 629678577 /nfs/dbraw/zinc/67/85/77/629678577.db2.gz IIXIBJXPILEYSA-SFYZADRCSA-N -1 0 187.239 0.725 10 0 ACAERM O=CN[C@@]1(CC(=O)[O-])CC[C@@H]2C[C@@H]21 757154188 629711417 /nfs/dbraw/zinc/71/14/17/629711417.db2.gz NHLPUFHHTMTKQA-BKPPORCPSA-N -1 0 183.207 0.376 10 0 ACAERM CSC[C@@](C)(CC(=O)[O-])NC=O 757154193 629712182 /nfs/dbraw/zinc/71/21/82/629712182.db2.gz OBKYKJLNUJDPAR-SSDOTTSWSA-N -1 0 191.252 0.329 10 0 ACAERM CSC[C@](C)(CC(=O)[O-])NC=O 757154194 629713527 /nfs/dbraw/zinc/71/35/27/629713527.db2.gz OBKYKJLNUJDPAR-ZETCQYMHSA-N -1 0 191.252 0.329 10 0 ACAERM Cc1ncsc1C[C@@H](O)C(=O)[O-] 757178685 629722256 /nfs/dbraw/zinc/72/22/56/629722256.db2.gz DYUZOTGRNJGZFQ-RXMQYKEDSA-N -1 0 187.220 0.440 10 0 ACAERM Cc1ncsc1C[C@H](O)C(=O)[O-] 757178686 629722949 /nfs/dbraw/zinc/72/29/49/629722949.db2.gz DYUZOTGRNJGZFQ-YFKPBYRVSA-N -1 0 187.220 0.440 10 0 ACAERM CCn1[nH]c(=O)c2cncnc21 757193173 629726487 /nfs/dbraw/zinc/72/64/87/629726487.db2.gz SOLIXGOZGKJDFW-UHFFFAOYSA-N -1 0 164.168 0.552 10 0 ACAERM COc1cc(/C=C/C(=O)[O-])nn1C 757193100 629726641 /nfs/dbraw/zinc/72/66/41/629726641.db2.gz UFKGCVMTCPZLDH-ONEGZZNKSA-N -1 0 182.179 0.527 10 0 ACAERM Cc1c(/C=C/C(=O)[O-])nnn1C 757193151 629726768 /nfs/dbraw/zinc/72/67/68/629726768.db2.gz XBASMWVSFIZIGA-ONEGZZNKSA-N -1 0 167.168 0.221 10 0 ACAERM O=C([O-])/C=C/c1cnn2ccncc12 757192767 629726855 /nfs/dbraw/zinc/72/68/55/629726855.db2.gz MHVISBNSSCHLIH-OWOJBTEDSA-N -1 0 189.174 0.827 10 0 ACAERM CC1(C)C[C@H]1C(=O)[N-]S(C)(=O)=O 307574967 629786527 /nfs/dbraw/zinc/78/65/27/629786527.db2.gz HWQVEZXXJRBYFA-YFKPBYRVSA-N -1 0 191.252 0.108 10 0 ACAERM COCC(=O)[N-]OC1CCC1 307673726 629799164 /nfs/dbraw/zinc/79/91/64/629799164.db2.gz AIANJCMESDYHHY-UHFFFAOYSA-N -1 0 159.185 0.233 10 0 ACAERM CCOCSc1n[nH]c(=O)[n-]1 307692315 629804305 /nfs/dbraw/zinc/80/43/05/629804305.db2.gz RHURLESNOTWSTP-UHFFFAOYSA-N -1 0 175.213 0.596 10 0 ACAERM CCO[N-]C(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 307758544 629813539 /nfs/dbraw/zinc/81/35/39/629813539.db2.gz OYNQJOHUCGOHHX-RNJXMRFFSA-N -1 0 185.223 0.479 10 0 ACAERM CC(=O)N[C@@H](CCCF)C(=O)[O-] 88025428 629819206 /nfs/dbraw/zinc/81/92/06/629819206.db2.gz XHFCHSSLYIVACV-LURJTMIESA-N -1 0 177.175 0.325 10 0 ACAERM COC(=O)[C@@]1(C(=O)[O-])CCCOC1 59561778 629822612 /nfs/dbraw/zinc/82/26/12/629822612.db2.gz LSOHSZQBWHSLJP-QMMMGPOBSA-N -1 0 188.179 0.041 10 0 ACAERM COCc1n[n-]c(=NCC2CC2)s1 394280680 629881026 /nfs/dbraw/zinc/88/10/26/629881026.db2.gz GBSJNSIWJKRDBW-UHFFFAOYSA-N -1 0 199.279 0.928 10 0 ACAERM O=C([O-])[C@@H](O)C[C@@H]1CCCO1 91388913 629890545 /nfs/dbraw/zinc/89/05/45/629890545.db2.gz YANAYWPSRRUZFP-WDSKDSINSA-N -1 0 160.169 0.001 10 0 ACAERM O=C([O-])[C@@H]1CCCN1c1cccnn1 52815434 629899155 /nfs/dbraw/zinc/89/91/55/629899155.db2.gz NYSADDUFVSKKNX-ZETCQYMHSA-N -1 0 193.206 0.530 10 0 ACAERM CCOc1n[nH]c(NC(=O)C(C)C)n1 162053555 629899552 /nfs/dbraw/zinc/89/95/52/629899552.db2.gz TYXFNBQXVRDINC-UHFFFAOYSA-N -1 0 198.226 0.798 10 0 ACAERM O=C([O-])[C@H]1CCCN1c1cccnn1 52815432 629899814 /nfs/dbraw/zinc/89/98/14/629899814.db2.gz NYSADDUFVSKKNX-SSDOTTSWSA-N -1 0 193.206 0.530 10 0 ACAERM CC[C@H](C(=O)[O-])c1cn[nH]n1 82843880 629904186 /nfs/dbraw/zinc/90/41/86/629904186.db2.gz CISLTOAKBUSNAL-BYPYZUCNSA-N -1 0 155.157 0.383 10 0 ACAERM C[C@H](C(=O)[O-])c1cncn1C 82843026 629905414 /nfs/dbraw/zinc/90/54/14/629905414.db2.gz NGSNJMGLSSGRIB-YFKPBYRVSA-N -1 0 154.169 0.608 10 0 ACAERM Cc1cc([C@H](C)C(=O)[O-])n(C)n1 82853483 629907976 /nfs/dbraw/zinc/90/79/76/629907976.db2.gz BLFZXOKZIHOEME-LURJTMIESA-N -1 0 168.196 0.917 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cn[nH]n1 82843882 629909523 /nfs/dbraw/zinc/90/95/23/629909523.db2.gz CISLTOAKBUSNAL-SCSAIBSYSA-N -1 0 155.157 0.383 10 0 ACAERM CSCC[C@H](N=C=O)C(=O)[O-] 149786843 629920566 /nfs/dbraw/zinc/92/05/66/629920566.db2.gz VJQYDEIDLSTCEA-YFKPBYRVSA-N -1 0 175.209 0.529 10 0 ACAERM CC[C@@H](C)[C@H](OC)C(=O)[N-]OC 307941043 629968125 /nfs/dbraw/zinc/96/81/25/629968125.db2.gz BYWIHBDGYWJOED-RQJHMYQMSA-N -1 0 175.228 0.725 10 0 ACAERM COC1CC(c2nc(C(=O)[O-])no2)C1 705878126 629971098 /nfs/dbraw/zinc/97/10/98/629971098.db2.gz NGRBWNMVWJKEMI-UHFFFAOYSA-N -1 0 198.178 0.660 10 0 ACAERM COC(=O)N[C@H](CC1CC1)C(=O)[O-] 308187006 629998562 /nfs/dbraw/zinc/99/85/62/629998562.db2.gz KQZIGOQQFFDQOP-ZCFIWIBFSA-N -1 0 187.195 0.596 10 0 ACAERM O=Cc1cnc(C2CC2)nc1C(=O)[O-] 708374931 630005579 /nfs/dbraw/zinc/00/55/79/630005579.db2.gz VGLQDAHEDYANKB-UHFFFAOYSA-N -1 0 192.174 0.865 10 0 ACAERM C[C@@H](C(=O)[O-])N(C)C(=O)C(C)(F)F 328149561 630013775 /nfs/dbraw/zinc/01/37/75/630013775.db2.gz DBGUWSXZIXEVPL-BYPYZUCNSA-N -1 0 195.165 0.573 10 0 ACAERM COC[C@](C)(O)[C@H](C)C(=O)[O-] 53199994 630028002 /nfs/dbraw/zinc/02/80/02/630028002.db2.gz ZJORWRSUVPTNND-VDTYLAMSSA-N -1 0 162.185 0.105 10 0 ACAERM COC[C@](C)(O)[C@@H](C)C(=O)[O-] 53199993 630028144 /nfs/dbraw/zinc/02/81/44/630028144.db2.gz ZJORWRSUVPTNND-FSPLSTOPSA-N -1 0 162.185 0.105 10 0 ACAERM COC[C@@](C)(O)[C@@H](C)C(=O)[O-] 53199991 630028267 /nfs/dbraw/zinc/02/82/67/630028267.db2.gz ZJORWRSUVPTNND-CAHLUQPWSA-N -1 0 162.185 0.105 10 0 ACAERM COC[C@@](C)(O)[C@H](C)C(=O)[O-] 53199992 630028452 /nfs/dbraw/zinc/02/84/52/630028452.db2.gz ZJORWRSUVPTNND-IYSWYEEDSA-N -1 0 162.185 0.105 10 0 ACAERM C[C@H](C(=O)[O-])c1cn(C)cn1 82843023 630048217 /nfs/dbraw/zinc/04/82/17/630048217.db2.gz KTLGDRJSQKUUAL-YFKPBYRVSA-N -1 0 154.169 0.608 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cn[nH]c1 82843071 630048397 /nfs/dbraw/zinc/04/83/97/630048397.db2.gz BBYTYHFOVQBMEI-ZCFIWIBFSA-N -1 0 154.169 0.988 10 0 ACAERM CSCCC[C@H](NC=O)C(=O)[O-] 161557042 630051810 /nfs/dbraw/zinc/05/18/10/630051810.db2.gz AWDRWWUBIXFQNY-LURJTMIESA-N -1 0 191.252 0.329 10 0 ACAERM Cc1ccc(N(C)[C@H](C)C(=O)[O-])nn1 54054626 630056079 /nfs/dbraw/zinc/05/60/79/630056079.db2.gz UOKDGAVQABGSIQ-SSDOTTSWSA-N -1 0 195.222 0.694 10 0 ACAERM CCC1=NO[C@@H](c2nnn[n-]2)C1 95163017 630058268 /nfs/dbraw/zinc/05/82/68/630058268.db2.gz AORZQYHJZMODJQ-RXMQYKEDSA-N -1 0 167.172 0.427 10 0 ACAERM CCC1=NO[C@H](c2nnn[n-]2)C1 95163016 630059657 /nfs/dbraw/zinc/05/96/57/630059657.db2.gz AORZQYHJZMODJQ-YFKPBYRVSA-N -1 0 167.172 0.427 10 0 ACAERM CC[C@H](C(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 909403750 630067760 /nfs/dbraw/zinc/06/77/60/630067760.db2.gz VYVCJPZZXXRQCE-DSYKOEDSSA-N -1 0 185.223 0.622 10 0 ACAERM Cc1cnc(C[C@@H](O)C(=O)[O-])s1 76164296 630068078 /nfs/dbraw/zinc/06/80/78/630068078.db2.gz PJTPNCDRJUJVJJ-RXMQYKEDSA-N -1 0 187.220 0.440 10 0 ACAERM CN(C(=O)[C@H]1C[C@@H]1C(=O)[O-])C(C)(C)C 258630804 523911135 /nfs/dbraw/zinc/91/11/35/523911135.db2.gz DQNCGESBKPLWJA-BQBZGAKWSA-N -1 0 199.250 0.964 10 0 ACAERM CCC[C@H](N=C=O)C(=O)[O-] 78066672 630078099 /nfs/dbraw/zinc/07/80/99/630078099.db2.gz XJUBIHWSNMYSAK-YFKPBYRVSA-N -1 0 143.142 0.576 10 0 ACAERM CCC[C@@H](N=C=O)C(=O)[O-] 78066673 630079472 /nfs/dbraw/zinc/07/94/72/630079472.db2.gz XJUBIHWSNMYSAK-RXMQYKEDSA-N -1 0 143.142 0.576 10 0 ACAERM CCO[N-]C(=O)[C@H]1CC(F)(F)CN1 306163849 630080796 /nfs/dbraw/zinc/08/07/96/630080796.db2.gz GWTCHFCOLBCBAV-RXMQYKEDSA-N -1 0 194.181 0.051 10 0 ACAERM CCO[N-]C(=O)[C@@H]1CC(F)(F)CN1 306163851 630081765 /nfs/dbraw/zinc/08/17/65/630081765.db2.gz GWTCHFCOLBCBAV-YFKPBYRVSA-N -1 0 194.181 0.051 10 0 ACAERM CC(=O)[N-]S(=O)(=O)CC(C)(C)C 306184369 630082490 /nfs/dbraw/zinc/08/24/90/630082490.db2.gz LMDVOXISDRNCNI-UHFFFAOYSA-N -1 0 193.268 0.498 10 0 ACAERM CO[N-]C(=O)[C@@H](C)C(C)(F)F 306207222 630085367 /nfs/dbraw/zinc/08/53/67/630085367.db2.gz HVOIQZAUGSZCRU-SCSAIBSYSA-N -1 0 167.155 0.955 10 0 ACAERM CO[N-]C(=O)[C@H](C)C(C)(F)F 306207221 630086033 /nfs/dbraw/zinc/08/60/33/630086033.db2.gz HVOIQZAUGSZCRU-BYPYZUCNSA-N -1 0 167.155 0.955 10 0 ACAERM Cc1nc(NCCF)ncc1C(=O)[O-] 306335667 630094780 /nfs/dbraw/zinc/09/47/80/630094780.db2.gz GLSQNRDNCJOGDL-UHFFFAOYSA-N -1 0 199.185 0.865 10 0 ACAERM CC1CC(C(=O)[N-]S(C)(=O)=O)C1 306333741 630095503 /nfs/dbraw/zinc/09/55/03/630095503.db2.gz DWUVGOVMDPUKKK-UHFFFAOYSA-N -1 0 191.252 0.108 10 0 ACAERM CCCO[N-]C(=O)C(F)F 306404568 630103663 /nfs/dbraw/zinc/10/36/63/630103663.db2.gz IEJIETISDCXZPR-UHFFFAOYSA-N -1 0 153.128 0.709 10 0 ACAERM CO[N-]C(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 306694257 630130179 /nfs/dbraw/zinc/13/01/79/630130179.db2.gz SNUNXVIRAKVKND-XVMARJQXSA-N -1 0 171.196 0.089 10 0 ACAERM O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCCO1 306863388 630133371 /nfs/dbraw/zinc/13/33/71/630133371.db2.gz IPOLEYOZYMHXSP-NKWVEPMBSA-N -1 0 199.206 0.261 10 0 ACAERM CO[N-]C(=O)[C@@H]1CCC(C)(C)O1 306953407 630137484 /nfs/dbraw/zinc/13/74/84/630137484.db2.gz IDNFNCUMHOLXAZ-LURJTMIESA-N -1 0 173.212 0.622 10 0 ACAERM CO[N-]C(=O)[C@H]1CCC(C)(C)O1 306953408 630138265 /nfs/dbraw/zinc/13/82/65/630138265.db2.gz IDNFNCUMHOLXAZ-ZCFIWIBFSA-N -1 0 173.212 0.622 10 0 ACAERM C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 306946471 630138759 /nfs/dbraw/zinc/13/87/59/630138759.db2.gz MLFQKMFJGPJNPP-XUTVFYLZSA-N -1 0 197.234 0.622 10 0 ACAERM COCCOC/C=C\C(=O)[O-] 220602337 523971641 /nfs/dbraw/zinc/97/16/41/523971641.db2.gz LSVMUVOLQCXHMU-IHWYPQMZSA-N -1 0 160.169 0.290 10 0 ACAERM CO[N-]C(=O)[C@@H]1OCC[C@@H]1C(C)C 306975917 630140924 /nfs/dbraw/zinc/14/09/24/630140924.db2.gz AJTWJIIZILFTND-HTQZYQBOSA-N -1 0 187.239 0.725 10 0 ACAERM O=C([O-])CNC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 307386707 630163675 /nfs/dbraw/zinc/16/36/75/630163675.db2.gz KPNWGRUIHCKEEL-KVSKUHBBSA-N -1 0 198.222 0.169 10 0 ACAERM CN(C)C(=O)N[C@@H]1C=C[C@@H](C(=O)[O-])C1 86087823 524007131 /nfs/dbraw/zinc/00/71/31/524007131.db2.gz XRCLBMBEEJRHQG-RNFRBKRXSA-N -1 0 198.222 0.287 10 0 ACAERM CCOC(C)(C)C(=O)[N-]OC 307674240 630182175 /nfs/dbraw/zinc/18/21/75/630182175.db2.gz CQUSDNYFYSVGMY-UHFFFAOYSA-N -1 0 161.201 0.479 10 0 ACAERM CN(C)C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 86087820 524007325 /nfs/dbraw/zinc/00/73/25/524007325.db2.gz XRCLBMBEEJRHQG-RQJHMYQMSA-N -1 0 198.222 0.287 10 0 ACAERM CO[C@@H](C)C(=O)[N-]OC(C)C 307727452 630186693 /nfs/dbraw/zinc/18/66/93/630186693.db2.gz FLYACGIERSFTRT-LURJTMIESA-N -1 0 161.201 0.478 10 0 ACAERM CO[C@H](C)C(=O)[N-]OC(C)C 307727453 630188451 /nfs/dbraw/zinc/18/84/51/630188451.db2.gz FLYACGIERSFTRT-ZCFIWIBFSA-N -1 0 161.201 0.478 10 0 ACAERM CSCCSc1n[nH]c(=O)[n-]1 307735014 630188730 /nfs/dbraw/zinc/18/87/30/630188730.db2.gz WTTLFNSFFZZJRG-UHFFFAOYSA-N -1 0 191.281 0.965 10 0 ACAERM COCCSc1n[nH]c(=O)[n-]1 307757304 630191540 /nfs/dbraw/zinc/19/15/40/630191540.db2.gz KRUNXSVCYGSGKH-UHFFFAOYSA-N -1 0 175.213 0.249 10 0 ACAERM CSCC(=O)[N-]OC1CCC1 307755105 630191884 /nfs/dbraw/zinc/19/18/84/630191884.db2.gz CLFRAXBDGMEXCU-UHFFFAOYSA-N -1 0 175.253 0.950 10 0 ACAERM O=C([O-])[C@@H](O)C[C@@H]1CCCCO1 142583254 630194051 /nfs/dbraw/zinc/19/40/51/630194051.db2.gz FYXCMKKOSFQIQE-BQBZGAKWSA-N -1 0 174.196 0.391 10 0 ACAERM O=C([O-])[C@@H](O)C[C@H]1CCCCO1 142583675 630195703 /nfs/dbraw/zinc/19/57/03/630195703.db2.gz FYXCMKKOSFQIQE-RQJHMYQMSA-N -1 0 174.196 0.391 10 0 ACAERM CC[C@H](C(=O)[O-])c1cncn1C 82402028 630199665 /nfs/dbraw/zinc/19/96/65/630199665.db2.gz RHJFMXZBKUZOHR-LURJTMIESA-N -1 0 168.196 0.998 10 0 ACAERM COC(=O)C1(C)CC(C(=O)[O-])C1 950757207 630210796 /nfs/dbraw/zinc/21/07/96/630210796.db2.gz HAHJZJBVUKPJMO-UHFFFAOYSA-N -1 0 172.180 0.660 10 0 ACAERM CN1c2ccccc2OC[C@@H]1C(=O)[O-] 71478304 524035761 /nfs/dbraw/zinc/03/57/61/524035761.db2.gz NCXRLHSCCOABIW-MRVPVSSYSA-N -1 0 193.202 0.968 10 0 ACAERM CN1c2ccccc2OC[C@H]1C(=O)[O-] 71478306 524035900 /nfs/dbraw/zinc/03/59/00/524035900.db2.gz NCXRLHSCCOABIW-QMMMGPOBSA-N -1 0 193.202 0.968 10 0 ACAERM CO[N-]C(=O)C(C)(C)n1cnc(C)c1 895623758 630219718 /nfs/dbraw/zinc/21/97/18/630219718.db2.gz VGHFBYVHVDFSJL-UHFFFAOYSA-N -1 0 197.238 0.604 10 0 ACAERM COC(=O)C=C([O-])c1cncc(F)c1 147783205 630227910 /nfs/dbraw/zinc/22/79/10/630227910.db2.gz DVKCKQHHBWAJFH-UHFFFAOYSA-N -1 0 197.165 0.967 10 0 ACAERM O=C([O-])[C@@H](O)C[C@@H]1CCCOC1 231427352 630235531 /nfs/dbraw/zinc/23/55/31/630235531.db2.gz OGSXJQDBBDFQQH-BQBZGAKWSA-N -1 0 174.196 0.249 10 0 ACAERM Cc1cc(/C=C/C(=O)[O-])nn1C 84818081 630242714 /nfs/dbraw/zinc/24/27/14/630242714.db2.gz XMPSEZCXHKJDBF-ONEGZZNKSA-N -1 0 166.180 0.826 10 0 ACAERM Cc1cc(C=CC(=O)[O-])n[nH]1 84818082 630243583 /nfs/dbraw/zinc/24/35/83/630243583.db2.gz WXCPADUHQLZKDX-NSCUHMNNSA-N -1 0 152.153 0.816 10 0 ACAERM Cc1c[nH]nc1C=CC(=O)[O-] 84818083 630244141 /nfs/dbraw/zinc/24/41/41/630244141.db2.gz FUSGVVOHATXNCB-NSCUHMNNSA-N -1 0 152.153 0.816 10 0 ACAERM CC(C)OC(=O)NC[C@@H](C)C(=O)[O-] 54333687 630259640 /nfs/dbraw/zinc/25/96/40/630259640.db2.gz IOFMFIWNBYRITD-ZCFIWIBFSA-N -1 0 189.211 0.842 10 0 ACAERM CC(C)OC(=O)NC[C@H](C)C(=O)[O-] 54333688 630261233 /nfs/dbraw/zinc/26/12/33/630261233.db2.gz IOFMFIWNBYRITD-LURJTMIESA-N -1 0 189.211 0.842 10 0 ACAERM COC(=O)c1n[n-]c(Cl)c1C=O 82880835 630347448 /nfs/dbraw/zinc/34/74/48/630347448.db2.gz VAUSJEFNJDIDDA-UHFFFAOYSA-N -1 0 188.570 0.662 10 0 ACAERM Cn1ccc(CCC(=O)[O-])cc1=O 167125709 630347896 /nfs/dbraw/zinc/34/78/96/630347896.db2.gz MLGOQTYAPRIUTC-UHFFFAOYSA-N -1 0 181.191 0.403 10 0 ACAERM CCCO[N-]C(=O)[C@H]1C[C@H](C)CO1 898090023 630396472 /nfs/dbraw/zinc/39/64/72/630396472.db2.gz HGWZWSCECWPXCT-JGVFFNPUSA-N -1 0 187.239 0.869 10 0 ACAERM CCCO[N-]C(=O)[C@@H]1C[C@@H](C)CO1 898090024 630396992 /nfs/dbraw/zinc/39/69/92/630396992.db2.gz HGWZWSCECWPXCT-SFYZADRCSA-N -1 0 187.239 0.869 10 0 ACAERM O=C([O-])/C=C/CNC(=O)OC1CCC1 322429892 630397261 /nfs/dbraw/zinc/39/72/61/630397261.db2.gz XOMZGNQZQPFKGY-GORDUTHDSA-N -1 0 199.206 0.906 10 0 ACAERM CCCO[N-]C(=O)[C@@H]1C[C@H](C)CO1 898090025 630397635 /nfs/dbraw/zinc/39/76/35/630397635.db2.gz HGWZWSCECWPXCT-YUMQZZPRSA-N -1 0 187.239 0.869 10 0 ACAERM O=C([O-])/C=C\CNC(=O)OC1CCC1 322429890 630397838 /nfs/dbraw/zinc/39/78/38/630397838.db2.gz XOMZGNQZQPFKGY-DJWKRKHSSA-N -1 0 199.206 0.906 10 0 ACAERM CCCO[N-]C(=O)[C@H]1C[C@@H](C)CO1 898090022 630398191 /nfs/dbraw/zinc/39/81/91/630398191.db2.gz HGWZWSCECWPXCT-HTQZYQBOSA-N -1 0 187.239 0.869 10 0 ACAERM CN(C)C(=O)c1cc(C(=O)[O-])co1 128645765 630746553 /nfs/dbraw/zinc/74/65/53/630746553.db2.gz ZFOMZSMJXYYFDG-UHFFFAOYSA-N -1 0 183.163 0.680 10 0 ACAERM C/C(=C\Cl)C[C@@H](NC=O)C(=O)[O-] 232004224 630747408 /nfs/dbraw/zinc/74/74/08/630747408.db2.gz JWPLLEHPDFFDBM-MXTDHUQFSA-N -1 0 191.614 0.718 10 0 ACAERM CC(=O)N[C@H](CCCF)C(=O)[O-] 88025429 630747570 /nfs/dbraw/zinc/74/75/70/630747570.db2.gz XHFCHSSLYIVACV-ZCFIWIBFSA-N -1 0 177.175 0.325 10 0 ACAERM C/C(=C\Cl)C[C@H](NC=O)C(=O)[O-] 232004226 630748076 /nfs/dbraw/zinc/74/80/76/630748076.db2.gz JWPLLEHPDFFDBM-QVQDZQDPSA-N -1 0 191.614 0.718 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 902241905 630749073 /nfs/dbraw/zinc/74/90/73/630749073.db2.gz RFANLQLZZZGLJZ-BWZBUEFSSA-N -1 0 199.250 0.868 10 0 ACAERM CCC[C@@H](O)[C@H](F)C(=O)[O-] 86243242 630752524 /nfs/dbraw/zinc/75/25/24/630752524.db2.gz DSSSHDOJWYRICB-UHNVWZDZSA-N -1 0 150.149 0.570 10 0 ACAERM CCC[C@H](O)[C@H](F)C(=O)[O-] 86243241 630753161 /nfs/dbraw/zinc/75/31/61/630753161.db2.gz DSSSHDOJWYRICB-WHFBIAKZSA-N -1 0 150.149 0.570 10 0 ACAERM CC(C)C[C@@H](O)[C@H](F)C(=O)[O-] 86243362 630753467 /nfs/dbraw/zinc/75/34/67/630753467.db2.gz HLKKSQXRBLQQTM-RITPCOANSA-N -1 0 164.176 0.816 10 0 ACAERM CCC[C@@H](O)[C@@H](F)C(=O)[O-] 86243244 630753737 /nfs/dbraw/zinc/75/37/37/630753737.db2.gz DSSSHDOJWYRICB-RFZPGFLSSA-N -1 0 150.149 0.570 10 0 ACAERM O=C([O-])[C@H](F)[C@@H](O)C1CCC1 87586141 630758424 /nfs/dbraw/zinc/75/84/24/630758424.db2.gz KWTZQNTURZVRDN-RITPCOANSA-N -1 0 162.160 0.570 10 0 ACAERM C[C@@H](C(=O)[O-])c1cn2c(n1)COCC2 83280963 630759420 /nfs/dbraw/zinc/75/94/20/630759420.db2.gz RWMWOSSXXYACJL-ZCFIWIBFSA-N -1 0 196.206 0.601 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[N-]OCC1CC1 908384442 630765826 /nfs/dbraw/zinc/76/58/26/630765826.db2.gz YETUUQCYOBAEHA-YAJNLLPGSA-N -1 0 185.223 0.381 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[N-]OCCC1CC1 908384392 630766359 /nfs/dbraw/zinc/76/63/59/630766359.db2.gz RKJZYCUUDZVRCX-PKRMOACSSA-N -1 0 199.250 0.771 10 0 ACAERM C/C=C/[C@@H](O)C(=O)[N-]OCC1CC1 908384441 630766713 /nfs/dbraw/zinc/76/67/13/630766713.db2.gz YETUUQCYOBAEHA-UFUPEUMYSA-N -1 0 185.223 0.381 10 0 ACAERM C/C=C/[C@H](O)C(=O)[N-]OCCC1CC1 908384391 630767030 /nfs/dbraw/zinc/76/70/30/630767030.db2.gz RKJZYCUUDZVRCX-HPOULIHZSA-N -1 0 199.250 0.771 10 0 ACAERM C/C=C\[C@H](O)C(=O)[N-]OCCC1CC1 908384393 630767246 /nfs/dbraw/zinc/76/72/46/630767246.db2.gz RKJZYCUUDZVRCX-XADBCAIWSA-N -1 0 199.250 0.771 10 0 ACAERM C/C=C\[C@H](O)C(=O)[N-]OCC1CC1 908384439 630767361 /nfs/dbraw/zinc/76/73/61/630767361.db2.gz YETUUQCYOBAEHA-KZUAUGPASA-N -1 0 185.223 0.381 10 0 ACAERM C/C=C/[C@@H](O)C(=O)[N-]OCCC1CC1 908384390 630767920 /nfs/dbraw/zinc/76/79/20/630767920.db2.gz RKJZYCUUDZVRCX-GKQMSVHHSA-N -1 0 199.250 0.771 10 0 ACAERM C/C=C/[C@H](O)C(=O)[N-]OCC1CC1 908384440 630768414 /nfs/dbraw/zinc/76/84/14/630768414.db2.gz YETUUQCYOBAEHA-SGJFDWMWSA-N -1 0 185.223 0.381 10 0 ACAERM C/C=C/[C@H](O)C(=O)[N-]OC1CCC1 908570107 630771650 /nfs/dbraw/zinc/77/16/50/630771650.db2.gz LRAFUFVXYQBJNQ-KHVHVRLGSA-N -1 0 185.223 0.524 10 0 ACAERM C/C=C/[C@H](O)C(=O)[N-]OC(C)C 908570838 630772730 /nfs/dbraw/zinc/77/27/30/630772730.db2.gz WHNSZWMUJZVDSE-KPJROHGDSA-N -1 0 173.212 0.380 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[N-]OC(C)C 908570837 630773332 /nfs/dbraw/zinc/77/33/32/630773332.db2.gz WHNSZWMUJZVDSE-IQXGSHKSSA-N -1 0 173.212 0.380 10 0 ACAERM C/C=C/[C@@H](O)C(=O)[N-]OC(C)C 908570840 630773337 /nfs/dbraw/zinc/77/33/37/630773337.db2.gz WHNSZWMUJZVDSE-SMMXGFFBSA-N -1 0 173.212 0.380 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[N-]OC1CCC1 908570106 630773509 /nfs/dbraw/zinc/77/35/09/630773509.db2.gz LRAFUFVXYQBJNQ-DLRBJTRDSA-N -1 0 185.223 0.524 10 0 ACAERM C/C=C\[C@H](O)C(=O)[N-]OC1CCC1 908570108 630773594 /nfs/dbraw/zinc/77/35/94/630773594.db2.gz LRAFUFVXYQBJNQ-LTMVXPGCSA-N -1 0 185.223 0.524 10 0 ACAERM C/C=C\[C@H](O)C(=O)[N-]OC(C)C 908570839 630773777 /nfs/dbraw/zinc/77/37/77/630773777.db2.gz WHNSZWMUJZVDSE-MJSGSUOKSA-N -1 0 173.212 0.380 10 0 ACAERM C/C=C/[C@@H](O)C(=O)[N-]OC1CCC1 908570105 630774074 /nfs/dbraw/zinc/77/40/74/630774074.db2.gz LRAFUFVXYQBJNQ-BYDTYLDUSA-N -1 0 185.223 0.524 10 0 ACAERM CO[N-]C(=O)C1(n2cccn2)CC1 929852704 630775370 /nfs/dbraw/zinc/77/53/70/630775370.db2.gz FFWMPYQUDHGNDE-UHFFFAOYSA-N -1 0 181.195 0.050 10 0 ACAERM CCc1cc(CC(=O)[N-]OC)n(C)n1 929856644 630776568 /nfs/dbraw/zinc/77/65/68/630776568.db2.gz VWBFNIQVTDWGKV-UHFFFAOYSA-N -1 0 197.238 0.203 10 0 ACAERM CC1(C(=O)NCCC(=O)[O-])CC=CC1 908671179 630776618 /nfs/dbraw/zinc/77/66/18/630776618.db2.gz NCLIYWJJFCFJTI-UHFFFAOYSA-N -1 0 197.234 0.934 10 0 ACAERM CCN(CC(=O)[O-])C(=O)c1cnco1 908954878 630781109 /nfs/dbraw/zinc/78/11/09/630781109.db2.gz HSKXBRNAKRCFPE-UHFFFAOYSA-N -1 0 198.178 0.221 10 0 ACAERM CNC(=O)C12CCC(C(=O)[O-])(CC1)C2 909722849 630785023 /nfs/dbraw/zinc/78/50/23/630785023.db2.gz ARKFWRVDXYBAFM-UHFFFAOYSA-N -1 0 197.234 0.768 10 0 ACAERM CC[C@H](C(=O)[O-])C(=O)N[C@@H]1CC12CC2 909851126 630786190 /nfs/dbraw/zinc/78/61/90/630786190.db2.gz MFXOHYSJCKTHHI-NKWVEPMBSA-N -1 0 197.234 0.766 10 0 ACAERM CC[C@H](C(=O)[O-])C(=O)N[C@H]1CC12CC2 909851125 630787068 /nfs/dbraw/zinc/78/70/68/630787068.db2.gz MFXOHYSJCKTHHI-BQBZGAKWSA-N -1 0 197.234 0.766 10 0 ACAERM CC[C@@H](C(=O)[O-])C(=O)N[C@H]1CC12CC2 909851128 630787617 /nfs/dbraw/zinc/78/76/17/630787617.db2.gz MFXOHYSJCKTHHI-RQJHMYQMSA-N -1 0 197.234 0.766 10 0 ACAERM CC[C@@H](C(=O)[O-])C(=O)N[C@@H]1CC12CC2 909851127 630788169 /nfs/dbraw/zinc/78/81/69/630788169.db2.gz MFXOHYSJCKTHHI-RNFRBKRXSA-N -1 0 197.234 0.766 10 0 ACAERM Cc1[n-]n(CC2CC2)c(=O)c1CCO 917345608 630792527 /nfs/dbraw/zinc/79/25/27/630792527.db2.gz BKVSMMRGOUMGAZ-SECBINFHSA-N -1 0 196.250 0.613 10 0 ACAERM Cc1[n-]n(CC2CC2)c(=O)c1CCO 917345609 630793645 /nfs/dbraw/zinc/79/36/45/630793645.db2.gz BKVSMMRGOUMGAZ-VIFPVBQESA-N -1 0 196.250 0.613 10 0 ACAERM CC[C@@H](CO)Sc1n[nH]c(=O)[n-]1 917501214 630796430 /nfs/dbraw/zinc/79/64/30/630796430.db2.gz JJKMUSRBUQJSEI-BYPYZUCNSA-N -1 0 189.240 0.373 10 0 ACAERM CC[C@H](CO)Sc1n[nH]c(=O)[n-]1 917501215 630798309 /nfs/dbraw/zinc/79/83/09/630798309.db2.gz JJKMUSRBUQJSEI-SCSAIBSYSA-N -1 0 189.240 0.373 10 0 ACAERM Cc1cnnc(N(C)[C@@H](C)C(=O)[O-])c1 910309976 630799888 /nfs/dbraw/zinc/79/98/88/630799888.db2.gz YIRQKOMZLRNGRC-ZETCQYMHSA-N -1 0 195.222 0.694 10 0 ACAERM C/C=C(\C)C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 910593400 630800033 /nfs/dbraw/zinc/80/00/33/630800033.db2.gz NZWNERMOKBXBOA-GODNPXJHSA-N -1 0 197.234 0.790 10 0 ACAERM O=C([O-])C1(CNc2cccnn2)CC1 910429962 630800323 /nfs/dbraw/zinc/80/03/23/630800323.db2.gz ZQXVFLRGKIUOGG-UHFFFAOYSA-N -1 0 193.206 0.753 10 0 ACAERM C/C=C/CNC(=O)[C@H](CC)C(=O)[O-] 910240347 630800378 /nfs/dbraw/zinc/80/03/78/630800378.db2.gz OKHAFAOVHYAXLH-MZTFZBDOSA-N -1 0 185.223 0.790 10 0 ACAERM C/C=C\CNC(=O)[C@@H](CC)C(=O)[O-] 910240349 630800912 /nfs/dbraw/zinc/80/09/12/630800912.db2.gz OKHAFAOVHYAXLH-YSCPKTQFSA-N -1 0 185.223 0.790 10 0 ACAERM C[C@@H](CC(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 910255494 630801168 /nfs/dbraw/zinc/80/11/68/630801168.db2.gz PLYBUIYDLYFKQH-DSYKOEDSSA-N -1 0 185.223 0.622 10 0 ACAERM C/C=C(/C)C(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 910593396 630801256 /nfs/dbraw/zinc/80/12/56/630801256.db2.gz NZWNERMOKBXBOA-BYHGJBBWSA-N -1 0 197.234 0.790 10 0 ACAERM CSCC[C@@H](N=C=O)C(=O)[O-] 150275633 630801316 /nfs/dbraw/zinc/80/13/16/630801316.db2.gz VJQYDEIDLSTCEA-RXMQYKEDSA-N -1 0 175.209 0.529 10 0 ACAERM O=C([O-])[C@H]1C[C@@H](Nc2cccnn2)C1 910416246 630801531 /nfs/dbraw/zinc/80/15/31/630801531.db2.gz HWGXAFCQBNWZTR-KNVOCYPGSA-N -1 0 193.206 0.752 10 0 ACAERM O=C([O-])C1CC(Nc2cccnn2)C1 910447726 630801702 /nfs/dbraw/zinc/80/17/02/630801702.db2.gz HWGXAFCQBNWZTR-UHFFFAOYSA-N -1 0 193.206 0.752 10 0 ACAERM C/C=C\CNC(=O)[C@H](CC)C(=O)[O-] 910240346 630802009 /nfs/dbraw/zinc/80/20/09/630802009.db2.gz OKHAFAOVHYAXLH-GLCRXLCDSA-N -1 0 185.223 0.790 10 0 ACAERM Cc1cnnc(NC[C@@H](C)C(=O)[O-])c1 910314337 630802219 /nfs/dbraw/zinc/80/22/19/630802219.db2.gz YVORIQUVTFSXMH-SSDOTTSWSA-N -1 0 195.222 0.918 10 0 ACAERM Cc1cnnc(NC[C@H](C)C(=O)[O-])c1 910314339 630802258 /nfs/dbraw/zinc/80/22/58/630802258.db2.gz YVORIQUVTFSXMH-ZETCQYMHSA-N -1 0 195.222 0.918 10 0 ACAERM CC[C@@H](C(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 910256067 630802380 /nfs/dbraw/zinc/80/23/80/630802380.db2.gz VYVCJPZZXXRQCE-FSDSQADBSA-N -1 0 185.223 0.622 10 0 ACAERM C/C=C/CNC(=O)[C@@H](CC)C(=O)[O-] 910240348 630802604 /nfs/dbraw/zinc/80/26/04/630802604.db2.gz OKHAFAOVHYAXLH-OHCKJTPYSA-N -1 0 185.223 0.790 10 0 ACAERM C[C@@H](CC(=O)[O-])C(=O)N1C[C@H]2C[C@H]2C1 911235533 630804456 /nfs/dbraw/zinc/80/44/56/630804456.db2.gz AKCLHJCEGGVPQR-BIIVOSGPSA-N -1 0 197.234 0.576 10 0 ACAERM C[C@H](CC(=O)[O-])C(=O)N1C[C@H]2C[C@H]2C1 911235536 630805319 /nfs/dbraw/zinc/80/53/19/630805319.db2.gz AKCLHJCEGGVPQR-PRJMDXOYSA-N -1 0 197.234 0.576 10 0 ACAERM CCCO[N-]C(=O)CC(=O)OC 911552117 630805844 /nfs/dbraw/zinc/80/58/44/630805844.db2.gz CCUWNWXKFPFMJZ-UHFFFAOYSA-N -1 0 175.184 0.007 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[N-]OCCC 911552223 630806503 /nfs/dbraw/zinc/80/65/03/630806503.db2.gz FAVPZPQGTVFIAZ-YSCPKTQFSA-N -1 0 173.212 0.381 10 0 ACAERM C/C=C/[C@H](O)C(=O)[N-]OCCC 911552220 630807021 /nfs/dbraw/zinc/80/70/21/630807021.db2.gz FAVPZPQGTVFIAZ-MZTFZBDOSA-N -1 0 173.212 0.381 10 0 ACAERM C/C=C/[C@@H](O)C(=O)[N-]OCCC 911552222 630807819 /nfs/dbraw/zinc/80/78/19/630807819.db2.gz FAVPZPQGTVFIAZ-OHCKJTPYSA-N -1 0 173.212 0.381 10 0 ACAERM C/C=C\[C@H](O)C(=O)[N-]OCCC 911552219 630808370 /nfs/dbraw/zinc/80/83/70/630808370.db2.gz FAVPZPQGTVFIAZ-GLCRXLCDSA-N -1 0 173.212 0.381 10 0 ACAERM CCONC(=O)c1cc(C(=O)[O-])co1 911801512 630810210 /nfs/dbraw/zinc/81/02/10/630810210.db2.gz WVRLYSBQUDPAOF-UHFFFAOYSA-N -1 0 199.162 0.659 10 0 ACAERM O=C([O-])C1(C(=O)N2CCCO2)CCC1 911804444 630812142 /nfs/dbraw/zinc/81/21/42/630812142.db2.gz CZTYKOIAKWTERD-UHFFFAOYSA-N -1 0 199.206 0.405 10 0 ACAERM CCCONC(=O)[C@H](C)CC(=O)[O-] 911808349 630812195 /nfs/dbraw/zinc/81/21/95/630812195.db2.gz CVROZZXQWKUALY-ZCFIWIBFSA-N -1 0 189.211 0.555 10 0 ACAERM C[C@@H](CC(=O)[O-])C(=O)N1CCCO1 911805391 630812864 /nfs/dbraw/zinc/81/28/64/630812864.db2.gz KLRXXHAFLXJQQE-LURJTMIESA-N -1 0 187.195 0.261 10 0 ACAERM C[C@H](CC(=O)[O-])C(=O)N1CCCO1 911805392 630813368 /nfs/dbraw/zinc/81/33/68/630813368.db2.gz KLRXXHAFLXJQQE-ZCFIWIBFSA-N -1 0 187.195 0.261 10 0 ACAERM CCCONC(=O)[C@@H](C)CC(=O)[O-] 911808348 630813386 /nfs/dbraw/zinc/81/33/86/630813386.db2.gz CVROZZXQWKUALY-LURJTMIESA-N -1 0 189.211 0.555 10 0 ACAERM CO[N-]C(=O)[C@H](C)n1nc(C)cc1C 920445625 630817391 /nfs/dbraw/zinc/81/73/91/630817391.db2.gz ZSVUACCWXNYMKN-QMMMGPOBSA-N -1 0 197.238 0.739 10 0 ACAERM CO[N-]C(=O)[C@@H](C)n1nc(C)cc1C 920445623 630818738 /nfs/dbraw/zinc/81/87/38/630818738.db2.gz ZSVUACCWXNYMKN-MRVPVSSYSA-N -1 0 197.238 0.739 10 0 ACAERM CC/C=C(\F)C(=O)N(C)c1nnn[n-]1 912616472 630822138 /nfs/dbraw/zinc/82/21/38/630822138.db2.gz GPHKGOLPZGQUPO-PLNGDYQASA-N -1 0 199.189 0.426 10 0 ACAERM CC/C=C(/F)C(=O)N(C)c1nnn[n-]1 912616473 630822720 /nfs/dbraw/zinc/82/27/20/630822720.db2.gz GPHKGOLPZGQUPO-SNAWJCMRSA-N -1 0 199.189 0.426 10 0 ACAERM C/C=C\[C@@H](O)C(=O)[N-]OCC1CCC1 912724994 630823692 /nfs/dbraw/zinc/82/36/92/630823692.db2.gz YQWXYZKXCJLKPG-FIFYQCSRSA-N -1 0 199.250 0.771 10 0 ACAERM C/C=C\[C@H](O)C(=O)[N-]OCC1CCC1 912724997 630824284 /nfs/dbraw/zinc/82/42/84/630824284.db2.gz YQWXYZKXCJLKPG-MDHMXLOGSA-N -1 0 199.250 0.771 10 0 ACAERM CCCOCC[C@H](NC=O)C(=O)[O-] 233234513 630824456 /nfs/dbraw/zinc/82/44/56/630824456.db2.gz AOZIBFYENRIJNH-ZETCQYMHSA-N -1 0 189.211 0.002 10 0 ACAERM C/C=C/[C@@H](O)C(=O)[N-]OCC1CCC1 912724995 630824597 /nfs/dbraw/zinc/82/45/97/630824597.db2.gz YQWXYZKXCJLKPG-HDMKULJXSA-N -1 0 199.250 0.771 10 0 ACAERM C/C=C/[C@H](O)C(=O)[N-]OCC1CCC1 912724996 630825221 /nfs/dbraw/zinc/82/52/21/630825221.db2.gz YQWXYZKXCJLKPG-LXOKAJLYSA-N -1 0 199.250 0.771 10 0 ACAERM CCCOCC[C@@H](NC=O)C(=O)[O-] 233230299 630826471 /nfs/dbraw/zinc/82/64/71/630826471.db2.gz AOZIBFYENRIJNH-SSDOTTSWSA-N -1 0 189.211 0.002 10 0 ACAERM CCO[N-]C(=O)[C@H]1CCO[C@H]1CC 233770748 630827196 /nfs/dbraw/zinc/82/71/96/630827196.db2.gz BEJWBMTVSPCAIY-YUMQZZPRSA-N -1 0 187.239 0.869 10 0 ACAERM CCO[N-]C(=O)[C@H]1CCO[C@@H]1CC 233770732 630827455 /nfs/dbraw/zinc/82/74/55/630827455.db2.gz BEJWBMTVSPCAIY-JGVFFNPUSA-N -1 0 187.239 0.869 10 0 ACAERM CCO[N-]C(=O)[C@@H]1CCO[C@@H]1CC 233769585 630827496 /nfs/dbraw/zinc/82/74/96/630827496.db2.gz BEJWBMTVSPCAIY-HTQZYQBOSA-N -1 0 187.239 0.869 10 0 ACAERM CCO[N-]C(=O)[C@@H]1CCO[C@H]1CC 233769594 630829044 /nfs/dbraw/zinc/82/90/44/630829044.db2.gz BEJWBMTVSPCAIY-SFYZADRCSA-N -1 0 187.239 0.869 10 0 ACAERM O=C(c1ncccc1[O-])N1CCCO1 164352656 630829916 /nfs/dbraw/zinc/82/99/16/630829916.db2.gz SKVIEUGMGUHJFB-UHFFFAOYSA-N -1 0 194.190 0.565 10 0 ACAERM CC(C)OC(=O)N1CC(C(=O)[O-])C1 70569382 630835481 /nfs/dbraw/zinc/83/54/81/630835481.db2.gz QZHRLBZYLVSZMC-UHFFFAOYSA-N -1 0 187.195 0.548 10 0 ACAERM Cc1ccncc1[S@@](=O)[O-] 203643330 630836775 /nfs/dbraw/zinc/83/67/75/630836775.db2.gz BCHXFBLXPXGGKX-UHFFFAOYSA-N -1 0 157.194 0.971 10 0 ACAERM CCc1cn(C(C)(C)C(=O)[O-])nn1 72155263 630836907 /nfs/dbraw/zinc/83/69/07/630836907.db2.gz DPJKRSWCDJNRJE-UHFFFAOYSA-N -1 0 183.211 0.660 10 0 ACAERM Cc1nn(C)c(C)c1C[C@@H](O)C(=O)[O-] 76164098 630837518 /nfs/dbraw/zinc/83/75/18/630837518.db2.gz NIGXLRJQERCNMW-MRVPVSSYSA-N -1 0 198.222 0.025 10 0 ACAERM CC(C)n1nccc1C[C@H](O)C(=O)[O-] 76164651 630837677 /nfs/dbraw/zinc/83/76/77/630837677.db2.gz KAYDIWQUXXHLET-QMMMGPOBSA-N -1 0 198.222 0.452 10 0 ACAERM C[C@H](CCCN=C=O)C(=O)[O-] 164987551 630837787 /nfs/dbraw/zinc/83/77/87/630837787.db2.gz UBLQODVXRHCVRO-ZCFIWIBFSA-N -1 0 157.169 0.823 10 0 ACAERM C[C@@H](CCCN=C=O)C(=O)[O-] 164987431 630838374 /nfs/dbraw/zinc/83/83/74/630838374.db2.gz UBLQODVXRHCVRO-LURJTMIESA-N -1 0 157.169 0.823 10 0 ACAERM CCn1cnc(CCC(=O)[O-])c1 82529103 630841677 /nfs/dbraw/zinc/84/16/77/630841677.db2.gz MMQSXNRLXNKIKY-UHFFFAOYSA-N -1 0 168.196 0.920 10 0 ACAERM Cc1cnc([C@H]([NH3+])CC(=O)[O-])n1C 82884859 630844394 /nfs/dbraw/zinc/84/43/94/630844394.db2.gz QEDLQVIRYIQDCU-ZCFIWIBFSA-N -1 0 183.211 0.203 10 0 ACAERM O=C([O-])C[C@@H](O)[C@@H]1CCSC1 83272565 630844521 /nfs/dbraw/zinc/84/45/21/630844521.db2.gz YPPCKBOTOZSUPS-PHDIDXHHSA-N -1 0 176.237 0.575 10 0 ACAERM Cc1cc([C@@H](C)C(=O)[O-])n(C)n1 82853482 630844658 /nfs/dbraw/zinc/84/46/58/630844658.db2.gz BLFZXOKZIHOEME-ZCFIWIBFSA-N -1 0 168.196 0.917 10 0 ACAERM O=C([O-])C[C@H](O)[C@H]1CCSC1 83272568 630845163 /nfs/dbraw/zinc/84/51/63/630845163.db2.gz YPPCKBOTOZSUPS-WDSKDSINSA-N -1 0 176.237 0.575 10 0 ACAERM Cc1nccnc1[C@H]([NH3+])CC(=O)[O-] 82873477 630845391 /nfs/dbraw/zinc/84/53/91/630845391.db2.gz XWSVXUOYLQENHZ-ZCFIWIBFSA-N -1 0 181.195 0.260 10 0 ACAERM [NH3+][C@@H](CC(=O)[O-])c1ccns1 82867667 630845401 /nfs/dbraw/zinc/84/54/01/630845401.db2.gz LKMJIQPHAJQCAN-BYPYZUCNSA-N -1 0 172.209 0.618 10 0 ACAERM CC[C@H](C(=O)[O-])c1cn[nH]c1 82843070 630845761 /nfs/dbraw/zinc/84/57/61/630845761.db2.gz BBYTYHFOVQBMEI-LURJTMIESA-N -1 0 154.169 0.988 10 0 ACAERM C[C@H](C(=O)[O-])c1cnc2n1CCOC2 82908576 630845889 /nfs/dbraw/zinc/84/58/89/630845889.db2.gz IOXCXMXGIJIMAB-LURJTMIESA-N -1 0 196.206 0.601 10 0 ACAERM Cc1cc([C@@H]([NH3+])CC(=O)[O-])sn1 82885371 630845950 /nfs/dbraw/zinc/84/59/50/630845950.db2.gz QMZPZFVFLODXLS-YFKPBYRVSA-N -1 0 186.236 0.926 10 0 ACAERM Cc1cc([C@H]([NH3+])CC(=O)[O-])sn1 82885368 630846123 /nfs/dbraw/zinc/84/61/23/630846123.db2.gz QMZPZFVFLODXLS-RXMQYKEDSA-N -1 0 186.236 0.926 10 0 ACAERM O=C([O-])CCc1cn2c(n1)COCC2 83281044 630846518 /nfs/dbraw/zinc/84/65/18/630846518.db2.gz YJGFYUNYNCJYSS-UHFFFAOYSA-N -1 0 196.206 0.431 10 0 ACAERM C[C@@H](C(=O)[O-])c1cncn1C 82843029 630846777 /nfs/dbraw/zinc/84/67/77/630846777.db2.gz NGSNJMGLSSGRIB-RXMQYKEDSA-N -1 0 154.169 0.608 10 0 ACAERM CC(C)[C@H](C(=O)[O-])c1cn[nH]n1 82854185 630846822 /nfs/dbraw/zinc/84/68/22/630846822.db2.gz UVZLJZKCIVNMRM-LURJTMIESA-N -1 0 169.184 0.629 10 0 ACAERM Cc1cnc([C@@H]([NH3+])CC(=O)[O-])n1C 82884860 630846951 /nfs/dbraw/zinc/84/69/51/630846951.db2.gz QEDLQVIRYIQDCU-LURJTMIESA-N -1 0 183.211 0.203 10 0 ACAERM C[C@H](C(=O)[O-])c1cn2c(n1)COCC2 83280962 630847089 /nfs/dbraw/zinc/84/70/89/630847089.db2.gz RWMWOSSXXYACJL-LURJTMIESA-N -1 0 196.206 0.601 10 0 ACAERM C[C@@H](C(=O)[O-])c1cnc2n1CCOC2 82908577 630847117 /nfs/dbraw/zinc/84/71/17/630847117.db2.gz IOXCXMXGIJIMAB-ZCFIWIBFSA-N -1 0 196.206 0.601 10 0 ACAERM [NH3+][C@H](CC(=O)[O-])c1ccns1 82867666 630847378 /nfs/dbraw/zinc/84/73/78/630847378.db2.gz LKMJIQPHAJQCAN-SCSAIBSYSA-N -1 0 172.209 0.618 10 0 ACAERM CCn1nnc(C(=O)[O-])c1C(F)F 167415027 630849077 /nfs/dbraw/zinc/84/90/77/630849077.db2.gz AZKCZFTVHOVVBK-UHFFFAOYSA-N -1 0 191.137 0.934 10 0 ACAERM COC(=O)[C@]1(C(=O)[O-])CCCOC1 59561776 630855824 /nfs/dbraw/zinc/85/58/24/630855824.db2.gz LSOHSZQBWHSLJP-MRVPVSSYSA-N -1 0 188.179 0.041 10 0 ACAERM CCCC(=O)NC[C@H](OC)C(=O)[O-] 227263843 630856362 /nfs/dbraw/zinc/85/63/62/630856362.db2.gz SHVQIBIJPHGCSJ-LURJTMIESA-N -1 0 189.211 0.002 10 0 ACAERM O=C([O-])[C@]1(c2cccnc2)CCOC1 84264388 630857253 /nfs/dbraw/zinc/85/72/53/630857253.db2.gz FCGWCJLBRQWBQZ-SNVBAGLBSA-N -1 0 193.202 0.824 10 0 ACAERM O=C([O-])/C=C/c1cccc(=O)[nH]1 84818127 630858165 /nfs/dbraw/zinc/85/81/65/630858165.db2.gz IKUJLLPGBICFKN-SNAWJCMRSA-N -1 0 165.148 0.473 10 0 ACAERM O=C([O-])/C=C/c1cc[nH]c(=O)c1 84818126 630858527 /nfs/dbraw/zinc/85/85/27/630858527.db2.gz CVEAMOOSGSGXCG-OWOJBTEDSA-N -1 0 165.148 0.473 10 0 ACAERM CC(C)C[C@H](O)[C@H](F)C(=O)[O-] 86243361 630873850 /nfs/dbraw/zinc/87/38/50/630873850.db2.gz HLKKSQXRBLQQTM-WDSKDSINSA-N -1 0 164.176 0.816 10 0 ACAERM CCC[C@H](O)[C@@H](F)C(=O)[O-] 86243243 630874201 /nfs/dbraw/zinc/87/42/01/630874201.db2.gz DSSSHDOJWYRICB-CRCLSJGQSA-N -1 0 150.149 0.570 10 0 ACAERM CC(C)NC(=O)c1cc(C(=O)[O-])on1 230041096 630874966 /nfs/dbraw/zinc/87/49/66/630874966.db2.gz NLVGXXIENJGPQJ-UHFFFAOYSA-N -1 0 198.178 0.511 10 0 ACAERM CC(C)C[C@H](O)[C@@H](F)C(=O)[O-] 86243363 630875564 /nfs/dbraw/zinc/87/55/64/630875564.db2.gz HLKKSQXRBLQQTM-NTSWFWBYSA-N -1 0 164.176 0.816 10 0 ACAERM CC(C)C[C@@H](O)[C@@H](F)C(=O)[O-] 86243364 630875750 /nfs/dbraw/zinc/87/57/50/630875750.db2.gz HLKKSQXRBLQQTM-PHDIDXHHSA-N -1 0 164.176 0.816 10 0 ACAERM Cc1oc(C(=O)[O-])cc1C(=O)N(C)C 701904449 630885148 /nfs/dbraw/zinc/88/51/48/630885148.db2.gz KSMROOFBVBXYHE-UHFFFAOYSA-N -1 0 197.190 0.988 10 0 ACAERM O=C([O-])[C@H](O)C[C@H]1CCCOC1 231427382 630889801 /nfs/dbraw/zinc/88/98/01/630889801.db2.gz OGSXJQDBBDFQQH-RNFRBKRXSA-N -1 0 174.196 0.249 10 0 ACAERM O=C([O-])[C@H](O)C[C@@H]1CCCOC1 231427410 630889817 /nfs/dbraw/zinc/88/98/17/630889817.db2.gz OGSXJQDBBDFQQH-NKWVEPMBSA-N -1 0 174.196 0.249 10 0 ACAERM CN(CC(=O)[O-])C(=O)[C@]1(C)C=CCC1 923047719 630889899 /nfs/dbraw/zinc/88/98/99/630889899.db2.gz XARRLOZMOMSUGT-SNVBAGLBSA-N -1 0 197.234 0.886 10 0 ACAERM C[C@H](NC(=O)[C@]1(C)C=CCC1)C(=O)[O-] 923056827 630890177 /nfs/dbraw/zinc/89/01/77/630890177.db2.gz MYOZQBZRTIOBDK-OIBJUYFYSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@H]1C[C@H]1C(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923129909 630890396 /nfs/dbraw/zinc/89/03/96/630890396.db2.gz ZDEXZRYRNZZDCA-RULNZFCNSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@@H](NC(=O)[C@]1(C)C=CCC1)C(=O)[O-] 923062420 630890482 /nfs/dbraw/zinc/89/04/82/630890482.db2.gz MYOZQBZRTIOBDK-GMSGAONNSA-N -1 0 197.234 0.932 10 0 ACAERM CC(C)C(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923128989 630890532 /nfs/dbraw/zinc/89/05/32/630890532.db2.gz DYZVSIRURVGIEF-NKWVEPMBSA-N -1 0 185.223 0.622 10 0 ACAERM CC(C)=CC(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923130480 630891053 /nfs/dbraw/zinc/89/10/53/630891053.db2.gz PHHRSSFQFPPUFP-JGVFFNPUSA-N -1 0 197.234 0.932 10 0 ACAERM C/C=C(/C)C(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923138346 630891090 /nfs/dbraw/zinc/89/10/90/630891090.db2.gz ACIOFGSDWUJXCJ-HUBQWXJRSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@@H]1C[C@H]1C(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923129911 630891105 /nfs/dbraw/zinc/89/11/05/630891105.db2.gz ZDEXZRYRNZZDCA-ULAWRXDQSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@H](NC(=O)[C@@]1(C)C=CCC1)C(=O)[O-] 923057146 630891157 /nfs/dbraw/zinc/89/11/57/630891157.db2.gz MYOZQBZRTIOBDK-XVKPBYJWSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@H]1C[C@@H]1C(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923129908 630891184 /nfs/dbraw/zinc/89/11/84/630891184.db2.gz ZDEXZRYRNZZDCA-DKXJUACHSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@@H](NC(=O)[C@@]1(C)C=CCC1)C(=O)[O-] 923062421 630891311 /nfs/dbraw/zinc/89/13/11/630891311.db2.gz MYOZQBZRTIOBDK-XCBNKYQSSA-N -1 0 197.234 0.932 10 0 ACAERM C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923129912 630891756 /nfs/dbraw/zinc/89/17/56/630891756.db2.gz ZDEXZRYRNZZDCA-VGRMVHKJSA-N -1 0 197.234 0.622 10 0 ACAERM C[C@@]1(C(=O)NCCC(=O)[O-])C=CCC1 923049500 630891779 /nfs/dbraw/zinc/89/17/79/630891779.db2.gz QKUQPIHESAIFLW-SNVBAGLBSA-N -1 0 197.234 0.934 10 0 ACAERM CN(CC(=O)[O-])C(=O)[C@@]1(C)C=CCC1 923047716 630891791 /nfs/dbraw/zinc/89/17/91/630891791.db2.gz XARRLOZMOMSUGT-JTQLQIEISA-N -1 0 197.234 0.886 10 0 ACAERM C/C=C(\C)C(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923138347 630891796 /nfs/dbraw/zinc/89/17/96/630891796.db2.gz ACIOFGSDWUJXCJ-VUVOCEGMSA-N -1 0 197.234 0.932 10 0 ACAERM CC1(C(=O)N[C@@H]2CC[C@@H]2C(=O)[O-])CC1 923139015 630891976 /nfs/dbraw/zinc/89/19/76/630891976.db2.gz GZEQGYOULQLZRE-NKWVEPMBSA-N -1 0 197.234 0.766 10 0 ACAERM C[C@]1(C(=O)NCCC(=O)[O-])C=CCC1 923049499 630891981 /nfs/dbraw/zinc/89/19/81/630891981.db2.gz QKUQPIHESAIFLW-JTQLQIEISA-N -1 0 197.234 0.934 10 0 ACAERM CC(=O)N[C@@H]1C[C@H](C(=O)[O-])[C@H]2C[C@H]21 923205850 630894622 /nfs/dbraw/zinc/89/46/22/630894622.db2.gz JWTBBNDYUPGZJW-FKSUSPILSA-N -1 0 183.207 0.232 10 0 ACAERM C[C@@H]1CC[C@@H](O)[C@H]1C(=O)[O-] 238853786 524618751 /nfs/dbraw/zinc/61/87/51/524618751.db2.gz LBQGTZDAZGISHI-PBXRRBTRSA-N -1 0 144.170 0.478 10 0 ACAERM COC1(C(=O)[N-]OC(C)C)CC1 843900079 630949649 /nfs/dbraw/zinc/94/96/49/630949649.db2.gz VMGOESZRHJWUAH-UHFFFAOYSA-N -1 0 173.212 0.622 10 0 ACAERM CC(C)O[N-]C(=O)C1(F)CC1 843900184 630949763 /nfs/dbraw/zinc/94/97/63/630949763.db2.gz YVZFTPDMVYVGOY-UHFFFAOYSA-N -1 0 161.176 0.945 10 0 ACAERM COC1(C(=O)[N-]OCC2CC2)CC1 843893408 630949915 /nfs/dbraw/zinc/94/99/15/630949915.db2.gz OAAXNDGUWYYODF-UHFFFAOYSA-N -1 0 185.223 0.623 10 0 ACAERM COC1(C(=O)[N-]OC2CCC2)CC1 843899255 630950198 /nfs/dbraw/zinc/95/01/98/630950198.db2.gz FFSDAHLMSVJHSF-UHFFFAOYSA-N -1 0 185.223 0.766 10 0 ACAERM CSCCO[N-]C(=O)C1(F)CC1 843876793 630950328 /nfs/dbraw/zinc/95/03/28/630950328.db2.gz XHUHYMHIYCVAKU-UHFFFAOYSA-N -1 0 193.243 0.899 10 0 ACAERM O=C([N-]OCC1CC1)C1(F)CC1 843893323 630950535 /nfs/dbraw/zinc/95/05/35/630950535.db2.gz LSHZLWHVFPCOAY-UHFFFAOYSA-N -1 0 173.187 0.946 10 0 ACAERM CC(C)(CO)O[N-]C(=O)C1(F)CC1 843899576 630950646 /nfs/dbraw/zinc/95/06/46/630950646.db2.gz LFNGAMSSPQQATP-UHFFFAOYSA-N -1 0 191.202 0.307 10 0 ACAERM COCCCO[N-]C(=O)C1(F)CC1 843887198 630950656 /nfs/dbraw/zinc/95/06/56/630950656.db2.gz ZCYYKINIQGDGDP-UHFFFAOYSA-N -1 0 191.202 0.573 10 0 ACAERM CC(C)(O)CO[N-]C(=O)C1(F)CC1 844136598 630952126 /nfs/dbraw/zinc/95/21/26/630952126.db2.gz IDOPQMSANVOGIJ-UHFFFAOYSA-N -1 0 191.202 0.307 10 0 ACAERM CCO[N-]C(=O)C1(n2cccn2)CC1 929711553 631099248 /nfs/dbraw/zinc/09/92/48/631099248.db2.gz FPVARMLETQFUAE-UHFFFAOYSA-N -1 0 195.222 0.440 10 0 ACAERM CO[N-]C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 929852744 631103311 /nfs/dbraw/zinc/10/33/11/631103311.db2.gz FVKOGMNXSKVUCX-OMKQZNDVSA-N -1 0 183.207 0.087 10 0 ACAERM CO[N-]C(=O)[C@]12C[C@H]1COC21CCC1 929853299 631103376 /nfs/dbraw/zinc/10/33/76/631103376.db2.gz IGENOANWRSXMGZ-XVKPBYJWSA-N -1 0 197.234 0.623 10 0 ACAERM O=C([O-])Cc1cn2c(n1)COCC2 82874690 631157555 /nfs/dbraw/zinc/15/75/55/631157555.db2.gz SJIVOAKTBPBHKG-UHFFFAOYSA-N -1 0 182.179 0.040 10 0 ACAERM C[C@]1(C(=O)[N-]OCCO)C=CCC1 935454569 631150081 /nfs/dbraw/zinc/15/00/81/631150081.db2.gz BDWHKJPZBJQDII-VIFPVBQESA-N -1 0 185.223 0.383 10 0 ACAERM C[C@@]1(C(=O)[N-]OCCO)C=CCC1 935454567 631150450 /nfs/dbraw/zinc/15/04/50/631150450.db2.gz BDWHKJPZBJQDII-SECBINFHSA-N -1 0 185.223 0.383 10 0 ACAERM CO[C@@H]1C[C@H]1C(=O)[N-]OCC(F)F 935389433 631150504 /nfs/dbraw/zinc/15/05/04/631150504.db2.gz VQRXVDKSPXAXQQ-RFZPGFLSSA-N -1 0 195.165 0.334 10 0 ACAERM CC(C)OCc1nc(C(=O)[O-])no1 159112283 631154787 /nfs/dbraw/zinc/15/47/87/631154787.db2.gz FETAHGUGKRLTTN-UHFFFAOYSA-N -1 0 186.167 0.693 10 0 ACAERM CC(C)c1c(N)n[nH]c1C(=O)[O-] 77263245 631155059 /nfs/dbraw/zinc/15/50/59/631155059.db2.gz KMPUPHSLDSJINI-UHFFFAOYSA-N -1 0 169.184 0.814 10 0 ACAERM CCc1c(N)n[nH]c1C(=O)[O-] 77260859 631155135 /nfs/dbraw/zinc/15/51/35/631155135.db2.gz VCEIURHPASUBMD-UHFFFAOYSA-N -1 0 155.157 0.253 10 0 ACAERM CC(C)(O)[C@@H](F)C(=O)[O-] 78749554 631155752 /nfs/dbraw/zinc/15/57/52/631155752.db2.gz BPAVPWCRWRTHOJ-VKHMYHEASA-N -1 0 136.122 0.180 10 0 ACAERM CC(C)[C@@H](C(=O)[O-])c1ncn(C)n1 82875718 631156934 /nfs/dbraw/zinc/15/69/34/631156934.db2.gz QLZRKGZCAMGMSW-ZCFIWIBFSA-N -1 0 183.211 0.639 10 0 ACAERM Cc1c[nH]nc1CCC(=O)[O-] 82407090 631157302 /nfs/dbraw/zinc/15/73/02/631157302.db2.gz QQNZMZNHZXTHQM-UHFFFAOYSA-N -1 0 154.169 0.735 10 0 ACAERM CC[C@@H](C(=O)[O-])c1cncn1C 82402029 631157473 /nfs/dbraw/zinc/15/74/73/631157473.db2.gz RHJFMXZBKUZOHR-ZCFIWIBFSA-N -1 0 168.196 0.998 10 0 ACAERM Cc1ccc2n[nH]nc2c1C(=O)[O-] 81161898 631157574 /nfs/dbraw/zinc/15/75/74/631157574.db2.gz OEAZNLDOPPSRHF-UHFFFAOYSA-N -1 0 177.163 0.965 10 0 ACAERM CC(C)[C@H](C(=O)[O-])c1ncn(C)n1 82875717 631157603 /nfs/dbraw/zinc/15/76/03/631157603.db2.gz QLZRKGZCAMGMSW-LURJTMIESA-N -1 0 183.211 0.639 10 0 ACAERM CNC(=O)[C@@H](CC(=O)[O-])CC(C)C 197328398 631159305 /nfs/dbraw/zinc/15/93/05/631159305.db2.gz ZEDYAFKKHVZUIT-SSDOTTSWSA-N -1 0 187.239 0.869 10 0 ACAERM CNC(=O)[C@H](CC(=O)[O-])CC(C)C 197328385 631159309 /nfs/dbraw/zinc/15/93/09/631159309.db2.gz ZEDYAFKKHVZUIT-ZETCQYMHSA-N -1 0 187.239 0.869 10 0 ACAERM CC(=O)NCC(C)(C)CC(=O)[O-] 197037091 631159370 /nfs/dbraw/zinc/15/93/70/631159370.db2.gz QTCFNEXUBYWRFW-UHFFFAOYSA-N -1 0 173.212 0.623 10 0 ACAERM CCOC(=O)[C@H](C)OCC(=O)[O-] 165165120 1224196501 /nfs/dbraw/zinc/19/65/01/1224196501.db2.gz SKYWJCJLNNZIAO-YFKPBYRVSA-N -1 0 176.168 0.039 10 0 ACAERM CSCCCNC(=S)[N-]C#N 307619749 1224289050 /nfs/dbraw/zinc/28/90/50/1224289050.db2.gz ZCULDYBJVSNDPU-UHFFFAOYSA-N -1 0 189.309 0.685 10 0 ACAERM CCCc1cc(=O)n(C[C@H](C)O)[n-]1 388893280 1224328128 /nfs/dbraw/zinc/32/81/28/1224328128.db2.gz LSZUTQMOPRSRQJ-ZETCQYMHSA-N -1 0 184.239 0.922 10 0 ACAERM CCCc1cc(=O)n(C[C@@H](C)O)[n-]1 388893275 1224329421 /nfs/dbraw/zinc/32/94/21/1224329421.db2.gz LSZUTQMOPRSRQJ-SSDOTTSWSA-N -1 0 184.239 0.922 10 0 ACAERM Cc1noc(=NCC[C@H](C)CCO)[n-]1 397861197 1224338446 /nfs/dbraw/zinc/33/84/46/1224338446.db2.gz FEYYHJBDDMBAKB-ZETCQYMHSA-N -1 0 199.254 0.620 10 0 ACAERM Cc1noc(=NCC[C@@H](C)CCO)[n-]1 397861195 1224339107 /nfs/dbraw/zinc/33/91/07/1224339107.db2.gz FEYYHJBDDMBAKB-SSDOTTSWSA-N -1 0 199.254 0.620 10 0 ACAERM O=C([N-]OCC1CC1)[C@@H](O)C1CCC1 1328026732 1224436967 /nfs/dbraw/zinc/43/69/67/1224436967.db2.gz OJEWRIJHBGTEHK-VIFPVBQESA-N -1 0 199.250 0.605 10 0 ACAERM O=C([N-]OCC1CC1)[C@H](O)C1CCC1 1328026731 1224437124 /nfs/dbraw/zinc/43/71/24/1224437124.db2.gz OJEWRIJHBGTEHK-SECBINFHSA-N -1 0 199.250 0.605 10 0 ACAERM CCCO[N-]C(=O)C1=NC(=O)N(C)C1 1329338931 1224445936 /nfs/dbraw/zinc/44/59/36/1224445936.db2.gz LMLMGCINCWYACX-UHFFFAOYSA-N -1 0 199.210 0.197 10 0 ACAERM CC[C@@H]1C[C@H]1C(=O)N(C)c1nnn[n-]1 1331921945 1224453047 /nfs/dbraw/zinc/45/30/47/1224453047.db2.gz JEDGDPDTCXGGIG-PHDIDXHHSA-N -1 0 195.226 0.209 10 0 ACAERM CC(C)O[N-]C(=O)[C@@H](C)n1ccnc1 1468464402 1224479102 /nfs/dbraw/zinc/47/91/02/1224479102.db2.gz NKPLUGPHLCWKKM-MRVPVSSYSA-N -1 0 197.238 0.900 10 0 ACAERM CC(C)O[N-]C(=O)[C@H](C)n1ccnc1 1468464407 1224479203 /nfs/dbraw/zinc/47/92/03/1224479203.db2.gz NKPLUGPHLCWKKM-QMMMGPOBSA-N -1 0 197.238 0.900 10 0 ACAERM CC(C)O[N-]C(=O)CC1OCCO1 1556787167 1224485801 /nfs/dbraw/zinc/48/58/01/1224485801.db2.gz JYGAIURMNZRAAR-UHFFFAOYSA-N -1 0 189.211 0.206 10 0 ACAERM O=C1[N-]S(=O)(=O)CC12CCCC2 675051916 538447852 /nfs/dbraw/zinc/44/78/52/538447852.db2.gz XLFGKSHZDWNJSC-UHFFFAOYSA-N -1 0 189.236 0.006 10 0 ACAERM CC[C@H]1CNC(=O)C[C@@H]1C(=O)[O-] 675055399 538448667 /nfs/dbraw/zinc/44/86/67/538448667.db2.gz SEUKNMHLOUELKH-WDSKDSINSA-N -1 0 171.196 0.233 10 0 ACAERM Cc1nc(N)nc(F)c1C(=O)[O-] 675055068 538448671 /nfs/dbraw/zinc/44/86/71/538448671.db2.gz MUADLFSOLDGLMF-UHFFFAOYSA-N -1 0 171.131 0.205 10 0 ACAERM Cc1[n-]n(C)c(=O)c1-c1ccnn1C 675055000 538448674 /nfs/dbraw/zinc/44/86/74/538448674.db2.gz XNKGRQFJVQUESF-UHFFFAOYSA-N -1 0 192.222 0.835 10 0 ACAERM C[C@H]1CCC[C@]1(CC(=O)[O-])ON 675055750 538448691 /nfs/dbraw/zinc/44/86/91/538448691.db2.gz XIPQBQJSQKWZND-POYBYMJQSA-N -1 0 173.212 0.910 10 0 ACAERM CC(C)C[C@@H]1CNC(=O)C[C@@H]1C(=O)[O-] 675055526 538448771 /nfs/dbraw/zinc/44/87/71/538448771.db2.gz UXXDFCPFBLSFJN-SFYZADRCSA-N -1 0 199.250 0.869 10 0 ACAERM CC[C@@H]1CNC(=O)C[C@H]1C(=O)[O-] 675055397 538448920 /nfs/dbraw/zinc/44/89/20/538448920.db2.gz SEUKNMHLOUELKH-PHDIDXHHSA-N -1 0 171.196 0.233 10 0 ACAERM O=C([O-])C[C@H]1CC[C@@H](CF)O1 675056542 538449158 /nfs/dbraw/zinc/44/91/58/538449158.db2.gz MRWBFQFWHVHYKN-RITPCOANSA-N -1 0 162.160 0.978 10 0 ACAERM CO[C@H](CS(=O)[O-])C1CC1 675062120 538450068 /nfs/dbraw/zinc/45/00/68/538450068.db2.gz FVOQDQJDLARTSM-ZCFIWIBFSA-N -1 0 164.226 0.633 10 0 ACAERM O=[S@]([O-])c1c[nH]nc1Cl 675062322 538450071 /nfs/dbraw/zinc/45/00/71/538450071.db2.gz PSDDUXUVVWEGHR-UHFFFAOYSA-N -1 0 166.589 0.644 10 0 ACAERM O=[S@]([O-])c1ccc(F)nc1F 675062488 538450073 /nfs/dbraw/zinc/45/00/73/538450073.db2.gz UVFRIVCRDZQIFJ-UHFFFAOYSA-N -1 0 179.147 0.940 10 0 ACAERM NC(=O)c1sccc1C(=O)[O-] 59697363 527106448 /nfs/dbraw/zinc/10/64/48/527106448.db2.gz YOPDNLMMBBVYOX-UHFFFAOYSA-N -1 0 171.177 0.545 10 0 ACAERM