smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]cncc1Oc1ccccc1 25981621 537788517 /nfs/dbraw/zinc/78/85/17/537788517.db2.gz PRXCVXCFQYBCQL-UHFFFAOYSA-N -1 1 188.186 1.562 40 0 ADABMM O=Cc1cnc2c(O)ccc([O-])c2c1 685937853 537811802 /nfs/dbraw/zinc/81/18/02/537811802.db2.gz WWVFVNVJMYIOPV-UHFFFAOYSA-N -1 1 189.170 1.459 40 0 ADABMM Cc1c([O-])[nH]c2ccc(F)cc2c1=O 137055433 537990799 /nfs/dbraw/zinc/99/07/99/537990799.db2.gz WVJLSQVDFHEJNQ-UHFFFAOYSA-N -1 1 193.177 1.681 40 0 ADABMM [O-]c1cnc(C(F)(F)F)cc1F 199562373 573872710 /nfs/dbraw/zinc/87/27/10/573872710.db2.gz DEFWWNWNFKZBKT-UHFFFAOYSA-N -1 1 181.088 1.945 40 0 ADABMM COc1cc(-c2nnn[n-]2)ccc1F 90526420 1423442040 /nfs/dbraw/zinc/44/20/40/1423442040.db2.gz DJPGZKBHWLPRKQ-UHFFFAOYSA-N -1 1 194.169 1.014 40 0 ADABMM Cc1ccc(CNc2nn[n-]n2)cc1 7602381 1423616669 /nfs/dbraw/zinc/61/66/69/1423616669.db2.gz ZDYMLPFCDQFTSP-UHFFFAOYSA-N -1 1 189.222 1.120 40 0 ADABMM Cc1cccc(C)c1-c1nnn[n-]1 95213861 1423756610 /nfs/dbraw/zinc/75/66/10/1423756610.db2.gz JXCSZXHCFJVMJU-UHFFFAOYSA-N -1 1 174.207 1.484 40 0 ADABMM Fc1ccc(-c2nnn[n-]2)c(Cl)c1 61845025 1424184756 /nfs/dbraw/zinc/18/47/56/1424184756.db2.gz VTBCODRRWFGNPQ-UHFFFAOYSA-N -1 1 198.588 1.659 40 0 ADABMM Oc1ccc(-c2nn[n-]n2)c(Cl)c1 95219868 1424192579 /nfs/dbraw/zinc/19/25/79/1424192579.db2.gz PIVBMWJHTRRIPJ-UHFFFAOYSA-N -1 1 196.597 1.226 40 0 ADABMM Cc1cccc(-c2nnn[n-]2)c1C 80032151 1424261475 /nfs/dbraw/zinc/26/14/75/1424261475.db2.gz UUMRVYOHGJDMHE-UHFFFAOYSA-N -1 1 174.207 1.484 40 0 ADABMM CCCCSc1nnn[n-]1 13477525 1424545787 /nfs/dbraw/zinc/54/57/87/1424545787.db2.gz ZQWPRRKKNOCZKK-UHFFFAOYSA-N -1 1 158.230 1.092 40 0 ADABMM Cc1cc(C)cc(-c2nnn[n-]2)c1 64219808 1424673583 /nfs/dbraw/zinc/67/35/83/1424673583.db2.gz UZQCJOPGQWYKBE-UHFFFAOYSA-N -1 1 174.207 1.484 40 0 ADABMM Cc1ccc(-c2nnn[n-]2)c(C)c1 71496790 1424732863 /nfs/dbraw/zinc/73/28/63/1424732863.db2.gz WSBBCQQRWWVVJS-UHFFFAOYSA-N -1 1 174.207 1.484 40 0 ADABMM N/C(=C\c1ccccc1)C(=O)[O-] 100034429 1169133155 /nfs/dbraw/zinc/13/31/55/1169133155.db2.gz YWIQQKOKNPPGDO-VURMDHGXSA-N -1 1 163.176 1.071 40 0 in-vivo ADABMM O=C([O-])c1nnc2ccccc2c1O 207158332 1169322655 /nfs/dbraw/zinc/32/26/55/1169322655.db2.gz GBIUCCNVPYLHJG-SSDOTTSWSA-N -1 1 190.158 1.420 40 0 ADABMM O=C([O-])c1[nH+]nc2ccccc2c1[O-] 207158332 1169322659 /nfs/dbraw/zinc/32/26/59/1169322659.db2.gz GBIUCCNVPYLHJG-SSDOTTSWSA-N -1 1 190.158 1.420 40 0 ADABMM O=C([O-])c1nnc2[nH]ccc(Cl)c1-2 606303169 1169694255 /nfs/dbraw/zinc/69/42/55/1169694255.db2.gz LLYZNGCCYKZHGK-UHFFFAOYSA-N -1 1 197.581 1.310 40 0 ADABMM O=Cc1c([O-])ccc2c[nH]nc12 1772715236 1170979840 /nfs/dbraw/zinc/97/98/40/1170979840.db2.gz DIJBDZKIIJEJMT-UHFFFAOYSA-N -1 1 162.148 1.081 40 0 ADABMM O=c1cc([O-])c2c(o1)CCCC2 3957915 571821790 /nfs/dbraw/zinc/82/17/90/571821790.db2.gz XLXSLCLJKJVWTN-UHFFFAOYSA-N -1 1 166.176 1.224 40 0 ADABMM CCCc1cc([O-])cc(O)c1C=O 238278031 573101672 /nfs/dbraw/zinc/10/16/72/573101672.db2.gz UZIMQJKPLFIOJN-UHFFFAOYSA-N -1 1 180.203 1.863 40 0 ADABMM Cc1ccc(C)c(-c2nnn[n-]2)c1 336523 1441991920 /nfs/dbraw/zinc/99/19/20/1441991920.db2.gz GVQNHMLQGANEEQ-UHFFFAOYSA-N -1 1 174.207 1.484 40 0 ADABMM Cc1ccc2n[n-]c(=S)n2c1 1696470 491020880 /nfs/dbraw/zinc/02/08/80/491020880.db2.gz DKBULVBRXLSSQW-UHFFFAOYSA-N -1 1 165.221 1.700 40 0 ADABMM Cc1cccn2c(=S)[n-]nc12 1696463 491020912 /nfs/dbraw/zinc/02/09/12/491020912.db2.gz DMDHHPBMOYURQW-UHFFFAOYSA-N -1 1 165.221 1.700 40 0 ADABMM Cc1ccc(Sc2nnn[n-]2)cc1 2489599 342972733 /nfs/dbraw/zinc/97/27/33/342972733.db2.gz COIVELZACPMXKL-UHFFFAOYSA-N -1 1 192.247 1.659 40 0 ADABMM Cc1ccc(Sc2nn[n-]n2)cc1 2489599 342972734 /nfs/dbraw/zinc/97/27/34/342972734.db2.gz COIVELZACPMXKL-UHFFFAOYSA-N -1 1 192.247 1.659 40 0 ADABMM CC[C@@H](NCc1ccco1)C(=O)[O-] 5924301 343009886 /nfs/dbraw/zinc/00/98/86/343009886.db2.gz ZHILHWWIHJEJCQ-MRVPVSSYSA-N -1 1 183.207 1.232 40 0 ADABMM Cc1nc(Cl)c(C)c(=O)[n-]1 17301271 343046478 /nfs/dbraw/zinc/04/64/78/343046478.db2.gz ZBGUZQNUVSLDLM-UHFFFAOYSA-N -1 1 158.588 1.040 40 0 ADABMM CC(C)N(CC(=O)[O-])Cc1ccco1 32009469 343097167 /nfs/dbraw/zinc/09/71/67/343097167.db2.gz AGLWZPPDSJKXHP-UHFFFAOYSA-N -1 1 197.234 1.575 40 0 ADABMM Cc1ccc2c([O-])cc(=O)[nH]c2c1C 34264087 343114945 /nfs/dbraw/zinc/11/49/45/343114945.db2.gz TVAYPCZDZPZKFR-UHFFFAOYSA-N -1 1 189.214 1.851 40 0 in-vitro ADABMM Cc1ccc2c(=O)cc([O-])[nH]c2c1C 34264087 343114946 /nfs/dbraw/zinc/11/49/46/343114946.db2.gz TVAYPCZDZPZKFR-UHFFFAOYSA-N -1 1 189.214 1.851 40 0 in-vitro ADABMM CC(C)n1ncc([O-])c(Cl)c1=O 39168778 343205131 /nfs/dbraw/zinc/20/51/31/343205131.db2.gz LHWSOJJLYIMLKY-UHFFFAOYSA-N -1 1 188.614 1.183 40 0 ADABMM Cc1cc[nH]c2c(C(=O)[O-])cnc1-2 44713011 343268391 /nfs/dbraw/zinc/26/83/91/343268391.db2.gz XAIZTQWBIGLYBX-UHFFFAOYSA-N -1 1 176.175 1.570 40 0 ADABMM CC(=O)C=C(O)CCCCC(=O)[O-] 31748931 166239537 /nfs/dbraw/zinc/23/95/37/166239537.db2.gz IVZZAOLIZKTCPZ-UHFFFAOYSA-N -1 1 186.207 1.180 40 0 ADABMM CC(=O)n1cc([O-])c2cc(F)ccc21 104099161 166257264 /nfs/dbraw/zinc/25/72/64/166257264.db2.gz QCBJCECRIFTTGY-UHFFFAOYSA-N -1 1 193.177 1.375 40 0 ADABMM CC(=O)n1cc([O-])c2ccc(F)cc21 104529724 166258160 /nfs/dbraw/zinc/25/81/60/166258160.db2.gz TVFMEJHBCFTRIJ-UHFFFAOYSA-N -1 1 193.177 1.375 40 0 ADABMM CC(=O)c1cc(F)c(F)cc1[O-] 107333163 166319189 /nfs/dbraw/zinc/31/91/89/166319189.db2.gz JOKVRWTWQPDLHS-UHFFFAOYSA-N -1 1 172.130 1.873 40 0 ADABMM CC(C)(C)C[N-]C(=O)C(F)(F)F 82277830 166353976 /nfs/dbraw/zinc/35/39/76/166353976.db2.gz SKKQTEZGVAMMLW-UHFFFAOYSA-N -1 1 183.173 1.711 40 0 ADABMM CC(C)(C)OC(=O)c1ccc([O-])cn1 71255431 166369948 /nfs/dbraw/zinc/36/99/48/166369948.db2.gz PJWIBNJETWIIPP-UHFFFAOYSA-N -1 1 195.218 1.743 40 0 ADABMM CC(C)(C)[C@@H]1CCC([O-])=CC1=O 100989647 166376567 /nfs/dbraw/zinc/37/65/67/166376567.db2.gz XKOVSLZXYKOVSX-MRVPVSSYSA-N -1 1 168.236 1.971 40 0 ADABMM CC(C)(C)[C@H]1CCC([O-])=CC1=O 100989648 166381128 /nfs/dbraw/zinc/38/11/28/166381128.db2.gz XKOVSLZXYKOVSX-QMMMGPOBSA-N -1 1 168.236 1.971 40 0 ADABMM CC(C)(C)c1ccnc(N)c1C(=O)[O-] 96517494 166387496 /nfs/dbraw/zinc/38/74/96/166387496.db2.gz IIVIXRFSZDASHF-UHFFFAOYSA-N -1 1 194.234 1.660 40 0 ADABMM CC(C)(C)c1nc(Cl)cc(=O)[n-]1 87908439 166388931 /nfs/dbraw/zinc/38/89/31/166388931.db2.gz SXTUWTGXUBVCQB-UHFFFAOYSA-N -1 1 186.642 1.721 40 0 ADABMM CCCSc1nc(CC)cc(=O)[n-]1 4945271 167026004 /nfs/dbraw/zinc/02/60/04/167026004.db2.gz DMFJSZMTIYZBIJ-UHFFFAOYSA-N -1 1 198.291 1.834 40 0 ADABMM CCC[C@@H](NCc1ccco1)C(=O)[O-] 22122733 167051677 /nfs/dbraw/zinc/05/16/77/167051677.db2.gz URBVHGPBRIIYNX-SECBINFHSA-N -1 1 197.234 1.623 40 0 ADABMM CCC[C@H](NCc1ccco1)C(=O)[O-] 22122737 167084374 /nfs/dbraw/zinc/08/43/74/167084374.db2.gz URBVHGPBRIIYNX-VIFPVBQESA-N -1 1 197.234 1.623 40 0 ADABMM CCCc1cc([O-])cc(=O)o1 2599148 167100010 /nfs/dbraw/zinc/10/00/10/167100010.db2.gz ARLWUMFTZMAEDP-UHFFFAOYSA-N -1 1 154.165 1.298 40 0 in-vitro ADABMM CCCn1ncc([O-])c(Cl)c1=O 39074884 167123869 /nfs/dbraw/zinc/12/38/69/167123869.db2.gz LJNCSEHHTKGQFR-UHFFFAOYSA-N -1 1 188.614 1.012 40 0 ADABMM CCOC(=O)Nc1ncccc1[O-] 32914826 167345587 /nfs/dbraw/zinc/34/55/87/167345587.db2.gz SOSVWULAUBBPSG-UHFFFAOYSA-N -1 1 182.179 1.356 40 0 ADABMM CCn1ncc2c(=O)[n-]c(Cl)nc21 96511397 167808507 /nfs/dbraw/zinc/80/85/07/167808507.db2.gz YCHAWHJYJNZEES-UHFFFAOYSA-N -1 1 198.613 1.205 40 0 ADABMM CNc1cc(C)c(C(=O)[O-])cn1 72223051 168063521 /nfs/dbraw/zinc/06/35/21/168063521.db2.gz OKWOWAWOSDFEMO-UHFFFAOYSA-N -1 1 166.180 1.130 40 0 ADABMM COC(=O)c1ccc2occ([O-])c2c1 59347648 168132918 /nfs/dbraw/zinc/13/29/18/168132918.db2.gz CXPJHVIGQJKJJY-UHFFFAOYSA-N -1 1 192.170 1.048 40 0 ADABMM COCc1nc(C(C)(C)C)cc(=O)[n-]1 49672146 168195811 /nfs/dbraw/zinc/19/58/11/168195811.db2.gz KXBDPYXRDLQXIA-UHFFFAOYSA-N -1 1 196.250 1.214 40 0 ADABMM COCc1nc(C(C)C)cc(=O)[n-]1 49672148 168196022 /nfs/dbraw/zinc/19/60/22/168196022.db2.gz IAHBUOJNBCEEHS-UHFFFAOYSA-N -1 1 182.223 1.040 40 0 ADABMM COCc1nc(C2CCC2)cc(=O)[n-]1 72209941 168197478 /nfs/dbraw/zinc/19/74/78/168197478.db2.gz NHNVXUVKGKBSJY-UHFFFAOYSA-N -1 1 194.234 1.184 40 0 ADABMM CO[P@](=O)([O-])NC1CCCCC1 5320426 168221542 /nfs/dbraw/zinc/22/15/42/168221542.db2.gz PYOOIKVCHLOJRP-UHFFFAOYSA-N -1 1 193.183 1.656 40 0 ADABMM CO[P@](=O)([O-])OCC(C)C 5454130 168221742 /nfs/dbraw/zinc/22/17/42/168221742.db2.gz SSKINJPYGRZDGQ-UHFFFAOYSA-N -1 1 168.129 1.406 40 0 ADABMM COc1cc(=O)oc2cc([O-])ccc12 12418078 168227443 /nfs/dbraw/zinc/22/74/43/168227443.db2.gz RZNHAJPLNGBHCA-UHFFFAOYSA-N -1 1 192.170 1.507 40 0 ADABMM COc1cc([O-])cc2c1C(=O)[C@@H](C)O2 5662706 168237007 /nfs/dbraw/zinc/23/70/07/168237007.db2.gz BKVHCKUXYRPHJH-RXMQYKEDSA-N -1 1 194.186 1.364 40 0 ADABMM COc1cc([O-])cc2c1C(=O)[C@H](C)O2 104244512 168237183 /nfs/dbraw/zinc/23/71/83/168237183.db2.gz BKVHCKUXYRPHJH-YFKPBYRVSA-N -1 1 194.186 1.364 40 0 ADABMM COc1ccc(=S)[n-]n1 27532535 168245021 /nfs/dbraw/zinc/24/50/21/168245021.db2.gz NWUYAYVDHURYQU-UHFFFAOYSA-N -1 1 142.183 1.148 40 0 ADABMM COc1cccc(-c2cc(=O)[nH][n-]2)c1 4243749 168266601 /nfs/dbraw/zinc/26/66/01/168266601.db2.gz NCMQOQBUTKKYBY-UHFFFAOYSA-N -1 1 190.202 1.791 40 0 ADABMM COc1cccc2[nH][n-]c(=O)c12 14985711 168272601 /nfs/dbraw/zinc/27/26/01/168272601.db2.gz BESHLNQIGLRLMG-UHFFFAOYSA-N -1 1 164.164 1.277 40 0 in-vitro ADABMM COc1ccnc2c(C(=O)[O-])c[nH]c12 44713022 168280211 /nfs/dbraw/zinc/28/02/11/168280211.db2.gz BNKBVZIHXFEGFH-UHFFFAOYSA-N -1 1 192.174 1.270 40 0 ADABMM COc1c[nH]c2c(C(=O)[O-])cnc-2c1 44712955 168281779 /nfs/dbraw/zinc/28/17/79/168281779.db2.gz SSSGDIBGXOASNO-UHFFFAOYSA-N -1 1 192.174 1.270 40 0 in-vitro ADABMM COc1ncnc2nc(Cl)[n-]c12 4429942 168288985 /nfs/dbraw/zinc/28/89/85/168288985.db2.gz PJEFNNKJLNDAKP-UHFFFAOYSA-N -1 1 184.586 1.015 40 0 ADABMM COc1nc[n-]c2nc(Cl)nc1-2 4429942 168288988 /nfs/dbraw/zinc/28/89/88/168288988.db2.gz PJEFNNKJLNDAKP-UHFFFAOYSA-N -1 1 184.586 1.015 40 0 ADABMM COc1ncnc2[n-]c(Cl)nc12 4429942 168288991 /nfs/dbraw/zinc/28/89/91/168288991.db2.gz PJEFNNKJLNDAKP-UHFFFAOYSA-N -1 1 184.586 1.015 40 0 ADABMM CSc1cc(=O)[n-]c(SC)n1 18213069 168309182 /nfs/dbraw/zinc/30/91/82/168309182.db2.gz FEFMEXCJJGORJM-UHFFFAOYSA-N -1 1 188.277 1.214 40 0 ADABMM CSc1nc2[nH]c(C)nc2c(=O)[n-]1 8581270 168314756 /nfs/dbraw/zinc/31/47/56/168314756.db2.gz XBQHIPFAOFKEDY-UHFFFAOYSA-N -1 1 196.235 1.089 40 0 ADABMM CSc1nc(C2CC2)cc(=O)[n-]1 96304578 168314811 /nfs/dbraw/zinc/31/48/11/168314811.db2.gz ZDADHOSBOXQTJG-UHFFFAOYSA-N -1 1 182.248 1.369 40 0 ADABMM CSc1nc2c(=O)nc[n-]c2s1 16941191 168315218 /nfs/dbraw/zinc/31/52/18/168315218.db2.gz LXVWBVAOOCQCIF-UHFFFAOYSA-N -1 1 199.260 1.102 40 0 ADABMM CSc1ncc(SC)c(=O)[n-]1 16991513 168316890 /nfs/dbraw/zinc/31/68/90/168316890.db2.gz LHQGXCUPODCNDS-UHFFFAOYSA-N -1 1 188.277 1.626 40 0 ADABMM C[C@@H](CO)C(=O)c1ccc([O-])cc1 2027626 168347995 /nfs/dbraw/zinc/34/79/95/168347995.db2.gz IKDHKKQFOBSBGG-ZETCQYMHSA-N -1 1 180.203 1.203 40 0 ADABMM C[C@@H](F)c1nc[n-]c(=O)c1Cl 90764667 168356834 /nfs/dbraw/zinc/35/68/34/168356834.db2.gz CDZLZKAVXLOHFN-GSVOUGTGSA-N -1 1 176.578 1.454 40 0 ADABMM C[C@@H]1Cc2cc([O-])ccc2C1=O 74748 168480243 /nfs/dbraw/zinc/48/02/43/168480243.db2.gz ZVQRABAEWVYJQV-ZCFIWIBFSA-N -1 1 162.188 1.767 40 0 ADABMM Cc1nc2ccc[nH]c-2c1C(=O)[O-] 82398894 168698150 /nfs/dbraw/zinc/69/81/50/168698150.db2.gz CHGWNHBULMHCCL-UHFFFAOYSA-N -1 1 176.175 1.570 40 0 ADABMM Cc1noc2c(C=O)c([O-])ccc12 75567090 169002973 /nfs/dbraw/zinc/00/29/73/169002973.db2.gz AVBUASQLAQAKAM-UHFFFAOYSA-N -1 1 177.159 1.654 40 0 ADABMM Cc1oc(=O)c(C)c([O-])c1C 29482299 169006388 /nfs/dbraw/zinc/00/63/88/169006388.db2.gz ZCLDVNJXGNOJKY-UHFFFAOYSA-N -1 1 154.165 1.271 40 0 biogenic,in-vitro ADABMM Cc1sc(N)nc1[S-] 64220323 169014582 /nfs/dbraw/zinc/01/45/82/169014582.db2.gz CDCQODYOPZSGQX-UHFFFAOYSA-N -1 1 146.240 1.322 40 0 ADABMM Cn1[n-]c(=O)c2cc(Cl)ccc21 34876312 169027715 /nfs/dbraw/zinc/02/77/15/169027715.db2.gz SOIVPOZCOVQGPF-UHFFFAOYSA-N -1 1 182.610 1.520 40 0 ADABMM Cn1c(=O)ccc2c([O-])c(F)ccc21 85399977 169029149 /nfs/dbraw/zinc/02/91/49/169029149.db2.gz JYIMZKFCMVVELN-UHFFFAOYSA-N -1 1 193.177 1.383 40 0 ADABMM Cn1c(-c2ccoc2)n[n-]c1=S 80721664 169029412 /nfs/dbraw/zinc/02/94/12/169029412.db2.gz AREGPHQFHDPSAE-UHFFFAOYSA-N -1 1 181.220 1.738 40 0 ADABMM Fc1nc2ccccc2[n-]1 39386931 169090317 /nfs/dbraw/zinc/09/03/17/169090317.db2.gz XLQNWWNMESYKTB-UHFFFAOYSA-N -1 1 136.129 1.702 40 0 ADABMM NN=c1nc(Cl)cc(Cl)[n-]1 89224401 169239000 /nfs/dbraw/zinc/23/90/00/169239000.db2.gz SNZCSGCWUPBKEZ-UHFFFAOYSA-N -1 1 179.010 1.069 40 0 ADABMM N[C@@H](C(=O)[O-])c1ccc(Cl)s1 82530537 169242488 /nfs/dbraw/zinc/24/24/88/169242488.db2.gz DSEXZEXIQLWAKE-RXMQYKEDSA-N -1 1 191.639 1.486 40 0 ADABMM N[C@H](C(=O)[O-])c1ccc(Cl)s1 82530536 169262709 /nfs/dbraw/zinc/26/27/09/169262709.db2.gz DSEXZEXIQLWAKE-YFKPBYRVSA-N -1 1 191.639 1.486 40 0 ADABMM Nc1c(F)cc([O-])c(F)c1F 39125781 169283076 /nfs/dbraw/zinc/28/30/76/169283076.db2.gz PODFSIVIYXXPSQ-UHFFFAOYSA-N -1 1 163.098 1.392 40 0 ADABMM Nc1ccnc2c(C(=O)[O-])cccc12 91692896 169300516 /nfs/dbraw/zinc/30/05/16/169300516.db2.gz FBDUGCQCMGTOSY-UHFFFAOYSA-N -1 1 188.186 1.515 40 0 ADABMM Nc1ncc2c(c1C(=O)[O-])CCCC2 33898466 169308513 /nfs/dbraw/zinc/30/85/13/169308513.db2.gz VZRCUHMQWPZOEL-UHFFFAOYSA-N -1 1 192.218 1.241 40 0 ADABMM O=C(CCF)c1ccc([O-])cc1 1693934 169318592 /nfs/dbraw/zinc/31/85/92/169318592.db2.gz LDIFLNKCBMJTKX-UHFFFAOYSA-N -1 1 168.167 1.935 40 0 in-vitro ADABMM O=C([O-])CCc1ccc2nc[nH]c2c1 36197494 169339347 /nfs/dbraw/zinc/33/93/47/169339347.db2.gz AODOMGJHAKHUOP-UHFFFAOYSA-N -1 1 190.202 1.580 40 0 ADABMM O=C([O-])CN1CCC[C@@H]1c1ccco1 12397321 169340040 /nfs/dbraw/zinc/34/00/40/169340040.db2.gz GYLSSPISULWIBJ-MRVPVSSYSA-N -1 1 195.218 1.501 40 0 ADABMM O=C([O-])CN1CCC[C@H]1c1ccco1 12397323 169340103 /nfs/dbraw/zinc/34/01/03/169340103.db2.gz GYLSSPISULWIBJ-QMMMGPOBSA-N -1 1 195.218 1.501 40 0 ADABMM O=C([O-])CCc1n[nH]c2ccccc12 4879900 169340289 /nfs/dbraw/zinc/34/02/89/169340289.db2.gz AHZCKNOSACXUJY-UHFFFAOYSA-N -1 1 190.202 1.580 40 0 ADABMM O=C([O-])CCc1ncn2ccccc12 20222695 169340387 /nfs/dbraw/zinc/34/03/87/169340387.db2.gz TUGWFGWKYMMYCU-UHFFFAOYSA-N -1 1 190.202 1.352 40 0 ADABMM O=C([O-])C[C@H]1NC=Cc2ccccc21 6535888 169343475 /nfs/dbraw/zinc/34/34/75/169343475.db2.gz ZURINOWGSHJTAG-SNVBAGLBSA-N -1 1 189.214 1.776 40 0 ADABMM O=C([O-])Cc1cccc2nc[nH]c12 45820851 169344323 /nfs/dbraw/zinc/34/43/23/169344323.db2.gz ZNDIGDAXXREYQA-UHFFFAOYSA-N -1 1 176.175 1.190 40 0 ADABMM O=C([O-])Cc1nc2ccc(F)cc2[nH]1 40928790 169344391 /nfs/dbraw/zinc/34/43/91/169344391.db2.gz KEMSPIHVDXOQHW-UHFFFAOYSA-N -1 1 194.165 1.329 40 0 ADABMM O=C([O-])c1c[nH]c2ccsc2c1=O 22006323 169355572 /nfs/dbraw/zinc/35/55/72/169355572.db2.gz HEPABYGAAPNZES-UHFFFAOYSA-N -1 1 195.199 1.288 40 0 ADABMM O=C([O-])c1c[nH]c2c(Cl)ccnc12 44713393 169355613 /nfs/dbraw/zinc/35/56/13/169355613.db2.gz QCKPSOPYGXFLPD-UHFFFAOYSA-N -1 1 196.593 1.915 40 0 ADABMM O=C([O-])c1cc(F)cc2cn[nH]c12 89197255 169356363 /nfs/dbraw/zinc/35/63/63/169356363.db2.gz MRPARTBZLWCDIU-UHFFFAOYSA-N -1 1 180.138 1.400 40 0 ADABMM O=C([O-])c1conc1[C@H]1CCCCN1 72208433 169360126 /nfs/dbraw/zinc/36/01/26/169360126.db2.gz XFRVLQCKAKWAKV-SSDOTTSWSA-N -1 1 196.206 1.187 40 0 ADABMM O=C([O-])c1conc1[C@@H]1CCCCN1 72208432 169360742 /nfs/dbraw/zinc/36/07/42/169360742.db2.gz XFRVLQCKAKWAKV-ZETCQYMHSA-N -1 1 196.206 1.187 40 0 ADABMM O=C(c1cncc([O-])c1)C(F)(F)F 95761333 169365515 /nfs/dbraw/zinc/36/55/15/169365515.db2.gz BJXAAXKMBPQMKM-UHFFFAOYSA-N -1 1 191.108 1.532 40 0 ADABMM O=c1cc(-c2ccc(Cl)cc2)[n-][nH]1 100028466 169368845 /nfs/dbraw/zinc/36/88/45/169368845.db2.gz NHTDROBHTXFJCI-UHFFFAOYSA-N -1 1 194.621 1.564 40 0 ADABMM O=C1Cc2ccc(Cl)cc2C(=O)[N-]1 57937575 169383695 /nfs/dbraw/zinc/38/36/95/169383695.db2.gz CAIHMMAKKNQASX-UHFFFAOYSA-N -1 1 195.605 1.153 40 0 ADABMM O=c1[nH][n-]c2c1CCCCC2 100493964 169388027 /nfs/dbraw/zinc/38/80/27/169388027.db2.gz 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/nfs/dbraw/zinc/42/13/57/169421357.db2.gz SPWDLJIYXFPDGC-UHFFFAOYSA-N -1 1 164.139 1.062 40 0 ADABMM O=[P@H]([O-])Oc1ccccc1 1755749 171002822 /nfs/dbraw/zinc/00/28/22/171002822.db2.gz NQRYGPXAYYDKJB-UHFFFAOYSA-N -1 1 158.093 1.447 40 0 in-vitro ADABMM O=c1c(Cl)c([O-])[nH]c2ccccc12 2575307 171008272 /nfs/dbraw/zinc/00/82/72/171008272.db2.gz KXJIDYMQMNVOTA-UHFFFAOYSA-N -1 1 195.605 1.887 40 0 ADABMM O=c1[n-]oc2nc3ccccc3nc12 3852636 171010400 /nfs/dbraw/zinc/01/04/00/171010400.db2.gz AXAXCWZOXHRPMO-UHFFFAOYSA-N -1 1 187.158 1.477 40 0 ADABMM CN(C)c1nc2n[nH]cc2c(=S)[n-]1 4353744 171012602 /nfs/dbraw/zinc/01/26/02/171012602.db2.gz JDDLIPQPBXSBIC-UHFFFAOYSA-N -1 1 195.251 1.081 40 0 ADABMM S=c1[nH]cnc2nc(Cl)[n-]c12 4429561 171012894 /nfs/dbraw/zinc/01/28/94/171012894.db2.gz PXZFLNSGCZAEDS-UHFFFAOYSA-N -1 1 186.627 1.247 40 0 ADABMM Cc1ccc2[nH]c(=O)c3cn[n-]c3c2c1 5530195 171017670 /nfs/dbraw/zinc/01/76/70/171017670.db2.gz CEJZGZYGDRSVJV-UHFFFAOYSA-N -1 1 199.213 1.713 40 0 ADABMM Cc1ccc2[nH]c(=O)c3c[n-]nc3c2c1 5530195 171017671 /nfs/dbraw/zinc/01/76/71/171017671.db2.gz CEJZGZYGDRSVJV-UHFFFAOYSA-N -1 1 199.213 1.713 40 0 ADABMM O=[P@]1([O-])OC[C@H]2CCC[C@H]2O1 6185682 171019472 /nfs/dbraw/zinc/01/94/72/171019472.db2.gz GXVUDXLXOUWBTD-PHDIDXHHSA-N -1 1 178.124 1.302 40 0 ADABMM O=c1ncc(Cl)c(C(F)(F)F)[n-]1 139551527 171023731 /nfs/dbraw/zinc/02/37/31/171023731.db2.gz PFJCLDIGMFXRBL-UHFFFAOYSA-N -1 1 198.531 1.442 40 0 ADABMM CN(C)[C@@H](C(=O)[O-])c1cccs1 16873061 171031466 /nfs/dbraw/zinc/03/14/66/171031466.db2.gz HVTXXPZYOOORSV-SSDOTTSWSA-N -1 1 185.248 1.435 40 0 ADABMM S=c1ccc(-n2cccc2)n[n-]1 40163933 171080663 /nfs/dbraw/zinc/08/06/63/171080663.db2.gz NBNKFZJEYCOOFZ-UHFFFAOYSA-N -1 1 177.232 1.556 40 0 ADABMM O=c1nc2ccccc2c(Cl)[n-]1 43198557 171087389 /nfs/dbraw/zinc/08/73/89/171087389.db2.gz KRHIRJLGBOGLNS-UHFFFAOYSA-N -1 1 180.594 1.577 40 0 in-vitro ADABMM O=c1c(Cl)n[n-]c2ccccc12 45817483 171093056 /nfs/dbraw/zinc/09/30/56/171093056.db2.gz IDUXQFQVPGDDDC-UHFFFAOYSA-N -1 1 180.594 1.577 40 0 ADABMM Clc1n[n-]c(-c2ccco2)n1 64875209 171104417 /nfs/dbraw/zinc/10/44/17/171104417.db2.gz BWIFUEONEALORN-UHFFFAOYSA-N -1 1 169.571 1.718 40 0 ADABMM COC(=O)c1nc(Cl)[n-]c1C 83272288 171129404 /nfs/dbraw/zinc/12/94/04/171129404.db2.gz QRKNHUYLADEXTJ-UHFFFAOYSA-N -1 1 174.587 1.158 40 0 ADABMM CC(C)c1ccnc(N)c1C(=O)[O-] 96517495 171141591 /nfs/dbraw/zinc/14/15/91/171141591.db2.gz JKNBODQUUYWLNH-UHFFFAOYSA-N -1 1 180.207 1.485 40 0 ADABMM CC(=O)C(C(=O)CC(C)C)=C(C)[O-] 1675057 171162732 /nfs/dbraw/zinc/16/27/32/171162732.db2.gz AWFTWXYWQXPBMR-UHFFFAOYSA-N -1 1 184.235 1.396 40 0 ADABMM O=C([O-])C[C@@H]1NC=Cc2ccccc21 6535890 171163702 /nfs/dbraw/zinc/16/37/02/171163702.db2.gz ZURINOWGSHJTAG-JTQLQIEISA-N -1 1 189.214 1.776 40 0 ADABMM O=c1[n-]cnc(Cl)c1-n1cccc1 217467971 171181930 /nfs/dbraw/zinc/18/19/30/171181930.db2.gz RSZCQYPWVZYOCK-UHFFFAOYSA-N -1 1 195.609 1.626 40 0 ADABMM Cc1ccc2ncc(C(=O)[O-])c-2[nH]1 44712881 171190472 /nfs/dbraw/zinc/19/04/72/171190472.db2.gz MJVSZGMMHNXETC-UHFFFAOYSA-N -1 1 176.175 1.570 40 0 in-vitro ADABMM O=c1cc(-c2ccncc2)[n-]o1 6897174 171210403 /nfs/dbraw/zinc/21/04/03/171210403.db2.gz VGSOASRICFGYAD-UHFFFAOYSA-N -1 1 162.148 1.442 40 0 ADABMM CC(=O)c1c([O-])ccc2c1OCC2=O 219745790 344427694 /nfs/dbraw/zinc/42/76/94/344427694.db2.gz XMGFJXSTHQZZPL-UHFFFAOYSA-N -1 1 192.170 1.170 40 0 ADABMM CCOC(=O)c1nc(C)[n-]c1C(C)=O 238296021 344799554 /nfs/dbraw/zinc/79/95/54/344799554.db2.gz KECNUJPKFFXOTM-UHFFFAOYSA-N -1 1 196.206 1.097 40 0 ADABMM Cc1ccc([P@H](=O)[O-])cc1Cl 1724831 342962317 /nfs/dbraw/zinc/96/23/17/342962317.db2.gz WKTNLDSZPJYNKQ-UHFFFAOYSA-N -1 1 190.566 1.741 40 0 ADABMM C[C@H]1Cc2cc([O-])ccc2C1=O 74744 342925770 /nfs/dbraw/zinc/92/57/70/342925770.db2.gz ZVQRABAEWVYJQV-LURJTMIESA-N -1 1 162.188 1.767 40 0 ADABMM Cc1cc([N-]C(=O)c2ccno2)no1 122122 342927348 /nfs/dbraw/zinc/92/73/48/342927348.db2.gz DBFVILBPOAHTAB-UHFFFAOYSA-N -1 1 193.162 1.223 40 0 ADABMM Cc1ccc([P@@](=O)([O-])O)cc1C 1596912 342950306 /nfs/dbraw/zinc/95/03/06/342950306.db2.gz URNJCFQYNKGNLX-UHFFFAOYSA-N -1 1 186.147 1.106 40 0 ADABMM Cc1ccc([P@](=O)([O-])O)cc1C 1596912 342950308 /nfs/dbraw/zinc/95/03/08/342950308.db2.gz URNJCFQYNKGNLX-UHFFFAOYSA-N -1 1 186.147 1.106 40 0 ADABMM Cc1cc([O-])cc2oc(=O)ccc12 1675077 342956813 /nfs/dbraw/zinc/95/68/13/342956813.db2.gz QNDMQTVAGWUUDS-UHFFFAOYSA-N -1 1 176.171 1.807 40 0 ADABMM Cc1n[n-]c(=S)n(C)c1=S 1689170 342958604 /nfs/dbraw/zinc/95/86/04/342958604.db2.gz IHJNIXUYERUSID-UHFFFAOYSA-N -1 1 173.266 1.516 40 0 ADABMM Cc1c([O-])cc(O)c(C=O)c1C 1713890 342961335 /nfs/dbraw/zinc/96/13/35/342961335.db2.gz LQIYIUJTJNQJTJ-UHFFFAOYSA-N -1 1 166.176 1.527 40 0 ADABMM CCCCC[P@](=O)([O-])O 1731918 342963070 /nfs/dbraw/zinc/96/30/70/342963070.db2.gz CKVICYBZYGZLLP-UHFFFAOYSA-N -1 1 152.130 1.354 40 0 ADABMM C[C@H](CO)C(=O)c1ccc([O-])cc1 2027627 342967279 /nfs/dbraw/zinc/96/72/79/342967279.db2.gz IKDHKKQFOBSBGG-SSDOTTSWSA-N -1 1 180.203 1.203 40 0 ADABMM CC[C@H](C)C(CC)(C(=O)[O-])C(=O)O 2044802 342969355 /nfs/dbraw/zinc/96/93/55/342969355.db2.gz GFYCUEYACNCMPX-LURJTMIESA-N -1 1 188.223 1.598 40 0 ADABMM Cc1cc(=O)n(-c2ccc(O)cc2)[n-]1 2487496 342972528 /nfs/dbraw/zinc/97/25/28/342972528.db2.gz ABTQGCZCTNOIJR-UHFFFAOYSA-N -1 1 190.202 1.180 40 0 ADABMM Cc1ccc(C[P@](=O)([O-])O)cc1 2571298 342977636 /nfs/dbraw/zinc/97/76/36/342977636.db2.gz HIIOYVOBADMCAS-UHFFFAOYSA-N -1 1 186.147 1.673 40 0 ADABMM CCCCCCO[P@H](=O)[O-] 5418175 343002129 /nfs/dbraw/zinc/00/21/29/343002129.db2.gz OEODWKRQWJHQSK-UHFFFAOYSA-N -1 1 166.157 1.965 40 0 ADABMM CC[C@H](NCc1ccco1)C(=O)[O-] 5921943 343009684 /nfs/dbraw/zinc/00/96/84/343009684.db2.gz ZHILHWWIHJEJCQ-QMMMGPOBSA-N -1 1 183.207 1.232 40 0 ADABMM Cc1n[n-]c(=S)n1C[C@H]1CCCO1 6557128 343014939 /nfs/dbraw/zinc/01/49/39/343014939.db2.gz HMNPOXYBBGZRSI-SSDOTTSWSA-N -1 1 199.279 1.428 40 0 ADABMM Cc1n[n-]c(=S)n1C[C@@H]1CCCO1 6557127 343015049 /nfs/dbraw/zinc/01/50/49/343015049.db2.gz HMNPOXYBBGZRSI-ZETCQYMHSA-N -1 1 199.279 1.428 40 0 ADABMM Cc1ccc2c(c1)c([O-])cc(=O)n2C 6815575 343016882 /nfs/dbraw/zinc/01/68/82/343016882.db2.gz VZOOIPFSWSMDRI-UHFFFAOYSA-N -1 1 189.214 1.553 40 0 ADABMM CCCCSc1nc(C)cc(=O)[n-]1 12649647 343031775 /nfs/dbraw/zinc/03/17/75/343031775.db2.gz IJMZSUIAWNDYKA-UHFFFAOYSA-N -1 1 198.291 1.971 40 0 ADABMM CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C=C2[O-] 16916989 343044523 /nfs/dbraw/zinc/04/45/23/343044523.db2.gz ZTIUZVPQAUZNLG-HQJQHLMTSA-N -1 1 180.247 1.971 40 0 ADABMM CN(C)[C@H](C(=O)[O-])c1cccs1 16873062 343044746 /nfs/dbraw/zinc/04/47/46/343044746.db2.gz HVTXXPZYOOORSV-ZETCQYMHSA-N -1 1 185.248 1.435 40 0 ADABMM Cc1ccc2c([O-])cc(=O)[nH]c2c1 16848338 343044796 /nfs/dbraw/zinc/04/47/96/343044796.db2.gz SNRXUBMTBNZKIF-UHFFFAOYSA-N -1 1 175.187 1.542 40 0 ADABMM Cc1ccc2c(=O)cc([O-])[nH]c2c1 16848338 343044799 /nfs/dbraw/zinc/04/47/99/343044799.db2.gz SNRXUBMTBNZKIF-UHFFFAOYSA-N -1 1 175.187 1.542 40 0 ADABMM CCCCn1c(N)n[n-]c1=S 17025149 343045455 /nfs/dbraw/zinc/04/54/55/343045455.db2.gz YVYGAERHPMSKME-UHFFFAOYSA-N -1 1 172.257 1.323 40 0 ADABMM Cc1cnc(Br)c([O-])c1 21981894 343076875 /nfs/dbraw/zinc/07/68/75/343076875.db2.gz UWQRSWWUQJIORD-UHFFFAOYSA-N -1 1 188.024 1.858 40 0 ADABMM CC[C@](C)(NCc1ccco1)C(=O)[O-] 22122902 343078731 /nfs/dbraw/zinc/07/87/31/343078731.db2.gz SPEIJJMHHFZSRL-JTQLQIEISA-N -1 1 197.234 1.623 40 0 ADABMM CC(C)[C@H](NCc1ccco1)C(=O)[O-] 22122759 343078876 /nfs/dbraw/zinc/07/88/76/343078876.db2.gz NHFVPPWGQHHYAM-VIFPVBQESA-N -1 1 197.234 1.478 40 0 ADABMM CC[C@@](C)(NCc1ccco1)C(=O)[O-] 22122898 343078939 /nfs/dbraw/zinc/07/89/39/343078939.db2.gz SPEIJJMHHFZSRL-SNVBAGLBSA-N -1 1 197.234 1.623 40 0 ADABMM CC(C)[C@@H](NCc1ccco1)C(=O)[O-] 22122755 343079023 /nfs/dbraw/zinc/07/90/23/343079023.db2.gz NHFVPPWGQHHYAM-SECBINFHSA-N -1 1 197.234 1.478 40 0 ADABMM CCc1cc([O-])c(C)c(O)c1C=O 31167487 343092829 /nfs/dbraw/zinc/09/28/29/343092829.db2.gz IZEZSOSPEGKVRG-UHFFFAOYSA-N -1 1 180.203 1.781 40 0 biogenic,in-vitro ADABMM Cc1c(N)n(-c2ccccc2)[n-]c1=O 32223665 343101666 /nfs/dbraw/zinc/10/16/66/343101666.db2.gz IUURCNSBVAESQR-UHFFFAOYSA-N -1 1 189.218 1.056 40 0 in-vitro ADABMM C[C@H](c1ccccc1)[P@](=O)([O-])O 32599889 343102771 /nfs/dbraw/zinc/10/27/71/343102771.db2.gz XBMUHYIMRYHJBA-SSDOTTSWSA-N -1 1 186.147 1.925 40 0 ADABMM Cc1nc2cccc([O-])c2o1 34470190 343119820 /nfs/dbraw/zinc/11/98/20/343119820.db2.gz OVWIYNQUBTYRMI-UHFFFAOYSA-N -1 1 149.149 1.842 40 0 ADABMM C[C@H](c1ccco1)N([O-])C=O 34781564 343125177 /nfs/dbraw/zinc/12/51/77/343125177.db2.gz YZPZLUVEEFGKSE-ZCFIWIBFSA-N -1 1 155.153 1.188 40 0 ADABMM CCc1cc(C=O)c(O)cc1[O-] 35051726 343127768 /nfs/dbraw/zinc/12/77/68/343127768.db2.gz OMBGAXPPTGSSQZ-UHFFFAOYSA-N -1 1 166.176 1.473 40 0 ADABMM Cc1nn(C)c(C)c1[S-] 36893103 343153180 /nfs/dbraw/zinc/15/31/80/343153180.db2.gz LYWWXXMIUHFRTI-UHFFFAOYSA-N -1 1 142.227 1.326 40 0 ADABMM O=c1ccc2c[nH][n-]c-2c1Cl 39127904 343202900 /nfs/dbraw/zinc/20/29/00/343202900.db2.gz VEKROWQEXHUPDY-UHFFFAOYSA-N -1 1 168.583 1.922 40 0 ADABMM Cc1cc(C)c2[nH]c([O-])cc(=O)c2c1 39194299 343205771 /nfs/dbraw/zinc/20/57/71/343205771.db2.gz QRTSQODPWNDQQL-UHFFFAOYSA-N -1 1 189.214 1.851 40 0 ADABMM Cc1cc(C)c2[nH]c(=O)cc([O-])c2c1 39194299 343205773 /nfs/dbraw/zinc/20/57/73/343205773.db2.gz QRTSQODPWNDQQL-UHFFFAOYSA-N -1 1 189.214 1.851 40 0 ADABMM Cc1nccn1-c1ccc(=S)[n-]n1 40163946 343215456 /nfs/dbraw/zinc/21/54/56/343215456.db2.gz QSSGBUATLMHYPB-UHFFFAOYSA-N -1 1 192.247 1.259 40 0 ADABMM Cc1ccc([C@H](C(=O)[O-])N(C)C)s1 41677043 343236014 /nfs/dbraw/zinc/23/60/14/343236014.db2.gz WKUUPRGUKNLLFC-MRVPVSSYSA-N -1 1 199.275 1.744 40 0 ADABMM Cc1ccc([C@@H](C(=O)[O-])N(C)C)s1 41677039 343236023 /nfs/dbraw/zinc/23/60/23/343236023.db2.gz WKUUPRGUKNLLFC-QMMMGPOBSA-N -1 1 199.275 1.744 40 0 ADABMM CCc1nc(C)c(C=CC(=O)[O-])[nH]1 44201319 343262417 /nfs/dbraw/zinc/26/24/17/343262417.db2.gz CJJPMUKLDOLITL-SNAWJCMRSA-N -1 1 180.207 1.378 40 0 ADABMM CN(C)[C@@](C)(C(=O)[O-])c1cccs1 70453223 343487360 /nfs/dbraw/zinc/48/73/60/343487360.db2.gz LEAWFCQKSZVTCC-SECBINFHSA-N -1 1 199.275 1.610 40 0 ADABMM CN(C)[C@](C)(C(=O)[O-])c1cccs1 70453224 343487522 /nfs/dbraw/zinc/48/75/22/343487522.db2.gz LEAWFCQKSZVTCC-VIFPVBQESA-N -1 1 199.275 1.610 40 0 ADABMM Cc1cncc([O-])c1Br 71256382 343551166 /nfs/dbraw/zinc/55/11/66/343551166.db2.gz WEPTWFJAANTNFU-UHFFFAOYSA-N -1 1 188.024 1.858 40 0 ADABMM Cc1c(Cl)[nH]c(=O)c(Cl)c1[O-] 71256366 343551430 /nfs/dbraw/zinc/55/14/30/343551430.db2.gz LDTGFNGAZAGZKZ-UHFFFAOYSA-N -1 1 194.017 1.696 40 0 ADABMM CCCCOc1cc(C(=O)[O-])[nH]n1 72209321 343563100 /nfs/dbraw/zinc/56/31/00/343563100.db2.gz BWVGRYKMJLFVDT-UHFFFAOYSA-N -1 1 184.195 1.287 40 0 ADABMM Cc1n[nH]c(C2CCC2)c1C(=O)[O-] 72220746 343564782 /nfs/dbraw/zinc/56/47/82/343564782.db2.gz UVAFNCYQILDTLA-UHFFFAOYSA-N -1 1 180.207 1.684 40 0 ADABMM Cc1[nH]nc(CC(C)C)c1C(=O)[O-] 72220748 343564841 /nfs/dbraw/zinc/56/48/41/343564841.db2.gz QMQDJBOHYWCATK-UHFFFAOYSA-N -1 1 182.223 1.615 40 0 ADABMM Cc1cc(C(=O)[N-]c2cnoc2)no1 75170791 343576005 /nfs/dbraw/zinc/57/60/05/343576005.db2.gz CJOFPVMMSVZNRG-UHFFFAOYSA-N -1 1 193.162 1.223 40 0 ADABMM Cc1ccsc1CN(C)CC(=O)[O-] 79421945 343588439 /nfs/dbraw/zinc/58/84/39/343588439.db2.gz WOQYPQCQMBPRPD-UHFFFAOYSA-N -1 1 199.275 1.573 40 0 ADABMM Cc1nc2cc(C(=O)[O-])cc(O)c2o1 82891886 343614982 /nfs/dbraw/zinc/61/49/82/343614982.db2.gz AFDGDXVUAJLFFV-UHFFFAOYSA-N -1 1 193.158 1.540 40 0 ADABMM Cc1cc2[nH]ncc2cc1C(=O)[O-] 89196984 343672387 /nfs/dbraw/zinc/67/23/87/343672387.db2.gz BLDFOWHOBASRCF-UHFFFAOYSA-N -1 1 176.175 1.570 40 0 ADABMM C[C@H](F)c1nc[n-]c(=O)c1Cl 90764665 343676862 /nfs/dbraw/zinc/67/68/62/343676862.db2.gz CDZLZKAVXLOHFN-VKHMYHEASA-N -1 1 176.578 1.454 40 0 ADABMM Cc1n[nH]c2c(C)cc(C(=O)[O-])cc12 91692338 343678059 /nfs/dbraw/zinc/67/80/59/343678059.db2.gz ZPWKLSSETKSKAL-UHFFFAOYSA-N -1 1 190.202 1.878 40 0 in-vitro ADABMM CCc1cc(C=O)ccc1[O-] 95711064 343685962 /nfs/dbraw/zinc/68/59/62/343685962.db2.gz 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102201876 343725621 /nfs/dbraw/zinc/72/56/21/343725621.db2.gz NYVBMLSJJYADGC-UHFFFAOYSA-N -1 1 126.159 1.170 40 0 ADABMM CCC(=O)C1=C([O-])CC(C)CC1=O 104405487 343731327 /nfs/dbraw/zinc/73/13/27/343731327.db2.gz UEQCQBHTZCUNRC-UHFFFAOYSA-N -1 1 182.219 1.150 40 0 ADABMM [O-]c1ccc(CO)c(F)c1F 116239314 343769137 /nfs/dbraw/zinc/76/91/37/343769137.db2.gz NLVPCNYVOUJNDO-UHFFFAOYSA-N -1 1 160.119 1.163 40 0 ADABMM Cc1cc2[nH]c(=O)cc([O-])c2cc1C 167778841 344314534 /nfs/dbraw/zinc/31/45/34/344314534.db2.gz YRXVHXFCPVQNSO-UHFFFAOYSA-N -1 1 189.214 1.851 40 0 ADABMM Cc1cc2[nH]c([O-])cc(=O)c2cc1C 167778841 344314535 /nfs/dbraw/zinc/31/45/35/344314535.db2.gz YRXVHXFCPVQNSO-UHFFFAOYSA-N -1 1 189.214 1.851 40 0 ADABMM CC(C)Cc1nc(Cl)cc(=O)[n-]1 217729774 344405673 /nfs/dbraw/zinc/40/56/73/344405673.db2.gz WDHTYFGTJXNVCJ-UHFFFAOYSA-N -1 1 186.642 1.622 40 0 ADABMM COc1cc(C(=O)[O-])c2[nH]ncc2c1 238346299 344802342 /nfs/dbraw/zinc/80/23/42/344802342.db2.gz FMNVIQWDSVVMTK-UHFFFAOYSA-N -1 1 192.174 1.270 40 0 ADABMM Cc1ccc2cn[nH]c2c1C(=O)[O-] 238530471 344811093 /nfs/dbraw/zinc/81/10/93/344811093.db2.gz XGJPRMGETADLGG-UHFFFAOYSA-N -1 1 176.175 1.570 40 0 ADABMM CCc1nc(C(=O)OC)c(Cl)[nH]1 256052450 344938770 /nfs/dbraw/zinc/93/87/70/344938770.db2.gz NJLLNKJTDYDDEJ-UHFFFAOYSA-N -1 1 188.614 1.412 40 0 ADABMM COC(=O)c1nc(C)[nH]c1Cl 256052176 344938829 /nfs/dbraw/zinc/93/88/29/344938829.db2.gz MFAKKMUBOVIEJV-UHFFFAOYSA-N -1 1 174.587 1.158 40 0 ADABMM [O-]N=Cc1cc(F)cc(Cl)c1O 257351984 344941549 /nfs/dbraw/zinc/94/15/49/344941549.db2.gz IHSVAIULSXAZKD-UHFFFAOYSA-N -1 1 189.573 1.993 40 0 ADABMM Nc1cnc(Br)c([O-])c1 307038547 345771276 /nfs/dbraw/zinc/77/12/76/345771276.db2.gz HYRQRYJFHHOZTI-UHFFFAOYSA-N -1 1 189.012 1.132 40 0 ADABMM O=c1cc(-c2ccc[nH]2)[n-]n1C1CC1 634618308 347422140 /nfs/dbraw/zinc/42/21/40/347422140.db2.gz MTKAARHYIHDDSG-UHFFFAOYSA-N -1 1 189.218 1.114 40 0 ADABMM S=C1[N-]N[C@@H](c2ccccn2)S1 127319 351270667 /nfs/dbraw/zinc/27/06/67/351270667.db2.gz 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/nfs/dbraw/zinc/32/41/09/351324109.db2.gz PWILGOCWIQYCSK-UHFFFAOYSA-N -1 1 185.186 1.404 40 0 ADABMM O=c1[nH]c2ccccc2c2n[n-]cc12 3944986 351324121 /nfs/dbraw/zinc/32/41/21/351324121.db2.gz PWILGOCWIQYCSK-UHFFFAOYSA-N -1 1 185.186 1.404 40 0 ADABMM O=Nc1ccc(O)cc1[O-] 4409177 351328931 /nfs/dbraw/zinc/32/89/31/351328931.db2.gz BJBGAAAJTDQABC-UHFFFAOYSA-N -1 1 139.110 1.496 40 0 in-vitro ADABMM CCSc1nc(CC)cc(=O)[n-]1 4945267 351335431 /nfs/dbraw/zinc/33/54/31/351335431.db2.gz CJKQTIGCOHIPMC-UHFFFAOYSA-N -1 1 184.264 1.444 40 0 ADABMM [O-]c1ccsc(=S)n1 6599395 351352465 /nfs/dbraw/zinc/35/24/65/351352465.db2.gz MRNXDIYABSQJOM-UHFFFAOYSA-N -1 1 145.208 1.166 40 0 ADABMM O=c1ccsc(=S)[n-]1 6599395 351352471 /nfs/dbraw/zinc/35/24/71/351352471.db2.gz MRNXDIYABSQJOM-UHFFFAOYSA-N -1 1 145.208 1.166 40 0 ADABMM S=c1[n-]ncn1NCc1ccco1 7602093 351355321 /nfs/dbraw/zinc/35/53/21/351355321.db2.gz IZSUXQJXJYEPHG-UHFFFAOYSA-N -1 1 196.235 1.277 40 0 ADABMM O=N[N-]c1nc2ccccc2[nH]1 13211981 351367501 /nfs/dbraw/zinc/36/75/01/351367501.db2.gz HGOQNDNNYJDLOE-UHFFFAOYSA-N -1 1 162.152 1.656 40 0 ADABMM O=c1[nH]c2ccc([O-])cc2s1 13376291 351369131 /nfs/dbraw/zinc/36/91/31/351369131.db2.gz IOAXKKHMBVTXJX-UHFFFAOYSA-N -1 1 167.189 1.295 40 0 ADABMM O=c1[nH][n-]c2c(F)cccc12 14985619 351377243 /nfs/dbraw/zinc/37/72/43/351377243.db2.gz ZBFVAAYQGCHRIM-UHFFFAOYSA-N -1 1 152.128 1.408 40 0 ADABMM Cc1c[n-]n(-c2ccccc2)c1=O 21992351 351410106 /nfs/dbraw/zinc/41/01/06/351410106.db2.gz QQCNRMGYJWTLHB-MRVPVSSYSA-N -1 1 174.203 1.655 40 0 ADABMM CC(C)(NCc1ccco1)C(=O)[O-] 22122491 351412769 /nfs/dbraw/zinc/41/27/69/351412769.db2.gz NYKBFAIOLQWKFD-UHFFFAOYSA-N -1 1 183.207 1.232 40 0 ADABMM O=c1cc([O-])[nH]c2cc(F)ccc12 28707373 351422510 /nfs/dbraw/zinc/42/25/10/351422510.db2.gz JYJYIFHHYIEUCS-UHFFFAOYSA-N -1 1 179.150 1.373 40 0 ADABMM O=[P@]([O-])(O)/C=C\c1ccccc1 31302523 351423225 /nfs/dbraw/zinc/42/32/25/351423225.db2.gz PGKQTZHDCHKDQK-SREVYHEPSA-N -1 1 184.131 1.835 40 0 ADABMM C[C@@H](c1ccccc1)[P@](=O)([O-])O 32599887 351428742 /nfs/dbraw/zinc/42/87/42/351428742.db2.gz XBMUHYIMRYHJBA-ZETCQYMHSA-N -1 1 186.147 1.925 40 0 ADABMM CCOc1cccc2c(=O)cn[n-]c12 34127473 351435994 /nfs/dbraw/zinc/43/59/94/351435994.db2.gz IZXDWXDOIMTODZ-UHFFFAOYSA-N -1 1 190.202 1.322 40 0 ADABMM [O-]c1cccc(CO)c1Cl 34581146 351443408 /nfs/dbraw/zinc/44/34/08/351443408.db2.gz VFCYCVIHXKLLNX-UHFFFAOYSA-N -1 1 158.584 1.538 40 0 ADABMM CC(C)CO[P@](C)(=O)[O-] 34742777 351444836 /nfs/dbraw/zinc/44/48/36/351444836.db2.gz ZNGLGLXWTVMUCL-UHFFFAOYSA-N -1 1 152.130 1.474 40 0 in-vitro ADABMM C[C@@H](c1ccco1)N([O-])C=O 34781563 351445703 /nfs/dbraw/zinc/44/57/03/351445703.db2.gz YZPZLUVEEFGKSE-LURJTMIESA-N -1 1 155.153 1.188 40 0 ADABMM O=Cc1cc([O-])cnc1Cl 45672777 351543565 /nfs/dbraw/zinc/54/35/65/351543565.db2.gz HLISDLSKVNXWOU-UHFFFAOYSA-N -1 1 157.556 1.253 40 0 ADABMM [O-]c1ccc(-c2cc[nH]n2)cc1F 58824474 351581456 /nfs/dbraw/zinc/58/14/56/351581456.db2.gz BMSPPRVFIJHBEA-UHFFFAOYSA-N -1 1 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