smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1[nH]oc(=O)c1C(=O)OCC 675067968 537777653 /nfs/dbraw/zinc/77/76/53/537777653.db2.gz PIICRDISMOMQET-UHFFFAOYSA-N 0 2 199.206 1.509 10 0 ADAELN COC(=O)c1c(C(C)C)[nH]oc1=O 675067859 537777951 /nfs/dbraw/zinc/77/79/51/537777951.db2.gz OHSJHVKBSDZEKF-UHFFFAOYSA-N 0 2 185.179 1.290 10 0 ADAELN Nc1ccc2c(c1)[C@@H](C(=O)[O-])CC[NH2+]2 675069003 537777965 /nfs/dbraw/zinc/77/79/65/537777965.db2.gz UZZITCPTIGXMQL-ZETCQYMHSA-N 0 2 192.218 1.253 10 0 ADAELN COC(=O)c1c(CC(C)C)[nH]oc1=O 675067896 537778179 /nfs/dbraw/zinc/77/81/79/537778179.db2.gz OVLMDFNZGAOJDX-UHFFFAOYSA-N 0 2 199.206 1.365 10 0 ADAELN COC(=O)c1c(C2CCC2)[nH]oc1=O 675068488 537778637 /nfs/dbraw/zinc/77/86/37/537778637.db2.gz YVRMLDSHOLCSEO-UHFFFAOYSA-N 0 2 197.190 1.434 10 0 ADAELN Nc1ccc2c(c1)[C@H](C(=O)[O-])CC[NH2+]2 675068999 537778856 /nfs/dbraw/zinc/77/88/56/537778856.db2.gz UZZITCPTIGXMQL-SSDOTTSWSA-N 0 2 192.218 1.253 10 0 ADAELN COC(=O)c1c(C(C)(C)C)[nH]oc1=O 675068445 537779388 /nfs/dbraw/zinc/77/93/88/537779388.db2.gz XWQJIQBUBGZPAL-UHFFFAOYSA-N 0 2 199.206 1.464 10 0 ADAELN CCOC(=O)c1c(C2CC2)[nH]oc1=O 675067558 537779428 /nfs/dbraw/zinc/77/94/28/537779428.db2.gz IPODJUJPRAYKRL-UHFFFAOYSA-N 0 2 197.190 1.434 10 0 ADAELN CCOC(=O)c1c(C(C)C)[nH]oc1=O 675068583 537779543 /nfs/dbraw/zinc/77/95/43/537779543.db2.gz ZUZPYCZCMCYDLX-UHFFFAOYSA-N 0 2 199.206 1.680 10 0 ADAELN CCOC(=O)c1c(CC)[nH]oc1=O 36459174 537800618 /nfs/dbraw/zinc/80/06/18/537800618.db2.gz BMJXUHGVIONMNH-UHFFFAOYSA-N 0 2 185.179 1.119 10 0 ADAELN CCCC[N@H+](C)CC(F)(F)C(=O)[O-] 685957808 537854265 /nfs/dbraw/zinc/85/42/65/537854265.db2.gz GTGMPZBNWSRMDG-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN CCCC[N@@H+](C)CC(F)(F)C(=O)[O-] 685957808 537854271 /nfs/dbraw/zinc/85/42/71/537854271.db2.gz GTGMPZBNWSRMDG-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN C[N@H+](CC(F)(F)C(=O)[O-])C1CCC1 685957813 537854343 /nfs/dbraw/zinc/85/43/43/537854343.db2.gz GZDCTULKWAZCEM-UHFFFAOYSA-N 0 2 193.193 1.191 10 0 ADAELN C[N@@H+](CC(F)(F)C(=O)[O-])C1CCC1 685957813 537854349 /nfs/dbraw/zinc/85/43/49/537854349.db2.gz GZDCTULKWAZCEM-UHFFFAOYSA-N 0 2 193.193 1.191 10 0 ADAELN CC[N@H+](CC(F)(F)C(=O)[O-])C(C)C 685957774 537854938 /nfs/dbraw/zinc/85/49/38/537854938.db2.gz FKJPIVHCHLBQIW-UHFFFAOYSA-N 0 2 195.209 1.437 10 0 ADAELN CC[N@@H+](CC(F)(F)C(=O)[O-])C(C)C 685957774 537854943 /nfs/dbraw/zinc/85/49/43/537854943.db2.gz FKJPIVHCHLBQIW-UHFFFAOYSA-N 0 2 195.209 1.437 10 0 ADAELN CC(C)[N@H+](C)CC(F)(F)C(=O)[O-] 685957816 537855158 /nfs/dbraw/zinc/85/51/58/537855158.db2.gz HHMDUQWDCJOWJX-UHFFFAOYSA-N 0 2 181.182 1.047 10 0 ADAELN CC(C)[N@@H+](C)CC(F)(F)C(=O)[O-] 685957816 537855165 /nfs/dbraw/zinc/85/51/65/537855165.db2.gz HHMDUQWDCJOWJX-UHFFFAOYSA-N 0 2 181.182 1.047 10 0 ADAELN O=C([O-])C(F)(F)C[NH2+][C@H]1C=CCC1 685956506 537855254 /nfs/dbraw/zinc/85/52/54/537855254.db2.gz CCBURSKRTZQMFR-LURJTMIESA-N 0 2 191.177 1.015 10 0 ADAELN CC[C@@H](C)[N@H+](C)CC(F)(F)C(=O)[O-] 685957818 537855609 /nfs/dbraw/zinc/85/56/09/537855609.db2.gz HKODJPOORBVMQQ-ZCFIWIBFSA-N 0 2 195.209 1.437 10 0 ADAELN CC[C@@H](C)[N@@H+](C)CC(F)(F)C(=O)[O-] 685957818 537855612 /nfs/dbraw/zinc/85/56/12/537855612.db2.gz HKODJPOORBVMQQ-ZCFIWIBFSA-N 0 2 195.209 1.437 10 0 ADAELN CC[C@H](C)[N@@H+](C)CC(F)(F)C(=O)[O-] 685957817 537855816 /nfs/dbraw/zinc/85/58/16/537855816.db2.gz HKODJPOORBVMQQ-LURJTMIESA-N 0 2 195.209 1.437 10 0 ADAELN CC[C@H](C)[N@H+](C)CC(F)(F)C(=O)[O-] 685957817 537855810 /nfs/dbraw/zinc/85/58/10/537855810.db2.gz HKODJPOORBVMQQ-LURJTMIESA-N 0 2 195.209 1.437 10 0 ADAELN CCC[N@H+](CC)CC(F)(F)C(=O)[O-] 685957797 537856066 /nfs/dbraw/zinc/85/60/66/537856066.db2.gz GJPYKRYDRFUGPX-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN CCC[N@@H+](CC)CC(F)(F)C(=O)[O-] 685957797 537856073 /nfs/dbraw/zinc/85/60/73/537856073.db2.gz GJPYKRYDRFUGPX-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN C[N@H+](CC1CC1)CC(F)(F)C(=O)[O-] 685957756 537856514 /nfs/dbraw/zinc/85/65/14/537856514.db2.gz DPWVPUMQOXKPHX-UHFFFAOYSA-N 0 2 193.193 1.048 10 0 ADAELN C[N@@H+](CC1CC1)CC(F)(F)C(=O)[O-] 685957756 537856520 /nfs/dbraw/zinc/85/65/20/537856520.db2.gz DPWVPUMQOXKPHX-UHFFFAOYSA-N 0 2 193.193 1.048 10 0 ADAELN O=C([O-])C(F)(F)C[NH2+][C@@H]1C=CCC1 685956514 537857429 /nfs/dbraw/zinc/85/74/29/537857429.db2.gz CCBURSKRTZQMFR-ZCFIWIBFSA-N 0 2 191.177 1.015 10 0 ADAELN CC[N@H+](CC(F)(F)C(=O)[O-])C1CC1 685958136 537859270 /nfs/dbraw/zinc/85/92/70/537859270.db2.gz QCMLMSYZPOFBCO-UHFFFAOYSA-N 0 2 193.193 1.191 10 0 ADAELN CC[N@@H+](CC(F)(F)C(=O)[O-])C1CC1 685958136 537859280 /nfs/dbraw/zinc/85/92/80/537859280.db2.gz QCMLMSYZPOFBCO-UHFFFAOYSA-N 0 2 193.193 1.191 10 0 ADAELN C[C@H]1C[N@H+](CC(F)(F)C(=O)[O-])[C@@H]1C 685958107 537859326 /nfs/dbraw/zinc/85/93/26/537859326.db2.gz PAJBUBALUYSBIB-NTSWFWBYSA-N 0 2 193.193 1.047 10 0 ADAELN C[C@H]1C[N@@H+](CC(F)(F)C(=O)[O-])[C@@H]1C 685958107 537859329 /nfs/dbraw/zinc/85/93/29/537859329.db2.gz PAJBUBALUYSBIB-NTSWFWBYSA-N 0 2 193.193 1.047 10 0 ADAELN CC(C)=CC[NH2+]CC(F)(F)C(=O)[O-] 685957977 537859618 /nfs/dbraw/zinc/85/96/18/537859618.db2.gz NDNKRPZDYUNYEM-UHFFFAOYSA-N 0 2 193.193 1.262 10 0 ADAELN C[C@@H]1C[N@H+](CC(F)(F)C(=O)[O-])[C@@H]1C 685958108 537859787 /nfs/dbraw/zinc/85/97/87/537859787.db2.gz PAJBUBALUYSBIB-PHDIDXHHSA-N 0 2 193.193 1.047 10 0 ADAELN C[C@@H]1C[N@@H+](CC(F)(F)C(=O)[O-])[C@@H]1C 685958108 537859791 /nfs/dbraw/zinc/85/97/91/537859791.db2.gz PAJBUBALUYSBIB-PHDIDXHHSA-N 0 2 193.193 1.047 10 0 ADAELN C[C@H]1[C@H](C)C[N@@H+]1CC(F)(F)C(=O)[O-] 685958109 537859999 /nfs/dbraw/zinc/85/99/99/537859999.db2.gz PAJBUBALUYSBIB-RITPCOANSA-N 0 2 193.193 1.047 10 0 ADAELN C[C@H]1[C@H](C)C[N@H+]1CC(F)(F)C(=O)[O-] 685958109 537860007 /nfs/dbraw/zinc/86/00/07/537860007.db2.gz PAJBUBALUYSBIB-RITPCOANSA-N 0 2 193.193 1.047 10 0 ADAELN Cc1cn2cc(C(=O)[O-])c(C)cc2[nH+]1 685958591 537860197 /nfs/dbraw/zinc/86/01/97/537860197.db2.gz ANDSPVKGBOHIBV-UHFFFAOYSA-N 0 2 190.202 1.649 10 0 ADAELN CCC[N@H+](C)CC(F)(F)C(=O)[O-] 685958268 537860229 /nfs/dbraw/zinc/86/02/29/537860229.db2.gz WCBNXQGORNNIGD-UHFFFAOYSA-N 0 2 181.182 1.048 10 0 ADAELN CCC[N@@H+](C)CC(F)(F)C(=O)[O-] 685958268 537860237 /nfs/dbraw/zinc/86/02/37/537860237.db2.gz WCBNXQGORNNIGD-UHFFFAOYSA-N 0 2 181.182 1.048 10 0 ADAELN CC/C=C/C[NH2+]CC(F)(F)C(=O)[O-] 685957861 537860360 /nfs/dbraw/zinc/86/03/60/537860360.db2.gz JIPGGACVLZFPOB-ONEGZZNKSA-N 0 2 193.193 1.262 10 0 ADAELN C[C@H]1C[N@H+](CC(F)(F)C(=O)[O-])[C@H]1C 685958110 537861069 /nfs/dbraw/zinc/86/10/69/537861069.db2.gz PAJBUBALUYSBIB-WDSKDSINSA-N 0 2 193.193 1.047 10 0 ADAELN C[C@H]1C[N@@H+](CC(F)(F)C(=O)[O-])[C@H]1C 685958110 537861078 /nfs/dbraw/zinc/86/10/78/537861078.db2.gz PAJBUBALUYSBIB-WDSKDSINSA-N 0 2 193.193 1.047 10 0 ADAELN CC1(C)CC[N@@H+]1CC(F)(F)C(=O)[O-] 685957982 537861768 /nfs/dbraw/zinc/86/17/68/537861768.db2.gz NFPLGCALRIRDLR-UHFFFAOYSA-N 0 2 193.193 1.191 10 0 ADAELN CC1(C)CC[N@H+]1CC(F)(F)C(=O)[O-] 685957982 537861776 /nfs/dbraw/zinc/86/17/76/537861776.db2.gz NFPLGCALRIRDLR-UHFFFAOYSA-N 0 2 193.193 1.191 10 0 ADAELN C[N@H+](CC(F)(F)C(=O)[O-])C(C)(C)C 685958080 537861871 /nfs/dbraw/zinc/86/18/71/537861871.db2.gz NWMGSJGJFGEDDW-UHFFFAOYSA-N 0 2 195.209 1.437 10 0 ADAELN C[N@@H+](CC(F)(F)C(=O)[O-])C(C)(C)C 685958080 537861877 /nfs/dbraw/zinc/86/18/77/537861877.db2.gz NWMGSJGJFGEDDW-UHFFFAOYSA-N 0 2 195.209 1.437 10 0 ADAELN CC(C)C(=O)C=C(O)c1cnn(C)c1 70953144 537866236 /nfs/dbraw/zinc/86/62/36/537866236.db2.gz ONSVHSFSCCIGKG-UHFFFAOYSA-N 0 2 194.234 1.218 10 0 ADAELN CC(C)C(=O)C=C(O)c1ccccn1 70953028 537869000 /nfs/dbraw/zinc/86/90/00/537869000.db2.gz RHFDZIHSWIEIIE-UHFFFAOYSA-N 0 2 191.230 1.880 10 0 ADAELN CC(=O)C1=NN(CC(C)C)CC1=O 685965500 537875936 /nfs/dbraw/zinc/87/59/36/537875936.db2.gz HBXBCVFXTLQFLB-UHFFFAOYSA-N 0 2 182.223 1.447 10 0 ADAELN CC(=O)C1=NN(CC(C)(C)C)CC1=O 685965381 537876232 /nfs/dbraw/zinc/87/62/32/537876232.db2.gz BUTQYLHQNLSNGG-UHFFFAOYSA-N 0 2 196.250 1.837 10 0 ADAELN CCCCCN1CC(=O)C(C(C)=O)=N1 685965382 537876914 /nfs/dbraw/zinc/87/69/14/537876914.db2.gz BUXGKOCCNMSFEV-UHFFFAOYSA-N 0 2 196.250 1.982 10 0 ADAELN CC[C@@H](C)N1CC(=O)C(C(C)=O)=N1 685965777 537876963 /nfs/dbraw/zinc/87/69/63/537876963.db2.gz SMMFKFUDNFHRLM-ZCFIWIBFSA-N 0 2 182.223 1.762 10 0 ADAELN CC[C@H](C)N1CC(=O)C(C(C)=O)=N1 685965776 537877681 /nfs/dbraw/zinc/87/76/81/537877681.db2.gz SMMFKFUDNFHRLM-LURJTMIESA-N 0 2 182.223 1.762 10 0 ADAELN CC(=O)C1=NN(CC2CC2)CC1=O 685965843 537878140 /nfs/dbraw/zinc/87/81/40/537878140.db2.gz VOVKOYRBVGIQSR-UHFFFAOYSA-N 0 2 180.207 1.201 10 0 ADAELN Cc1nc2cc(C(F)F)cc(O)n2n1 725243287 537890519 /nfs/dbraw/zinc/89/05/19/537890519.db2.gz VCLKNTALOWUIFG-UHFFFAOYSA-N 0 2 199.160 1.681 10 0 ADAELN Oc1cc(C(F)F)cc2ncnn12 725243147 537891846 /nfs/dbraw/zinc/89/18/46/537891846.db2.gz MIYOITFJEWLGJF-UHFFFAOYSA-N 0 2 185.133 1.373 10 0 ADAELN CCn1c[nH+]c2cccc(C(=O)[O-])c21 83254322 537896805 /nfs/dbraw/zinc/89/68/05/537896805.db2.gz NMIDXKUVKWNWQY-UHFFFAOYSA-N 0 2 190.202 1.754 10 0 ADAELN CCC(=O)C=C(O)c1cn(C)nc1C 83569939 537902361 /nfs/dbraw/zinc/90/23/61/537902361.db2.gz KBKIXXSQBWIRKA-UHFFFAOYSA-N 0 2 194.234 1.280 10 0 ADAELN CO[C@H](C)C(O)=CC(=O)C(F)(F)F 725257747 537921304 /nfs/dbraw/zinc/92/13/04/537921304.db2.gz XJVBWKGFRAMSQK-SCSAIBSYSA-N 0 2 198.140 1.112 10 0 ADAELN CO[C@H](C)C(=O)CC(=O)C(F)(F)F 725257747 537921308 /nfs/dbraw/zinc/92/13/08/537921308.db2.gz XJVBWKGFRAMSQK-SCSAIBSYSA-N 0 2 198.140 1.112 10 0 ADAELN CC(=O)C1=C(O)c2cccnc2CC1 725256972 537921384 /nfs/dbraw/zinc/92/13/84/537921384.db2.gz CKHBVAGIRBPEBS-MRVPVSSYSA-N 0 2 189.214 1.416 10 0 ADAELN CO[C@@H](C)C(O)=CC(=O)C(F)(F)F 725257745 537921611 /nfs/dbraw/zinc/92/16/11/537921611.db2.gz XJVBWKGFRAMSQK-BYPYZUCNSA-N 0 2 198.140 1.112 10 0 ADAELN CO[C@@H](C)C(=O)CC(=O)C(F)(F)F 725257745 537921615 /nfs/dbraw/zinc/92/16/15/537921615.db2.gz XJVBWKGFRAMSQK-BYPYZUCNSA-N 0 2 198.140 1.112 10 0 ADAELN CC(=O)C1=C(O)c2cccnc2CC1 725256973 537921708 /nfs/dbraw/zinc/92/17/08/537921708.db2.gz CKHBVAGIRBPEBS-QMMMGPOBSA-N 0 2 189.214 1.416 10 0 ADAELN CC(=O)C1=C(O)c2ccncc2CC1 725256956 537922334 /nfs/dbraw/zinc/92/23/34/537922334.db2.gz CDGITIBSUDDNIL-VIFPVBQESA-N 0 2 189.214 1.416 10 0 ADAELN CC(=O)C1=C(O)c2ccncc2CC1 725256954 537922352 /nfs/dbraw/zinc/92/23/52/537922352.db2.gz CDGITIBSUDDNIL-SECBINFHSA-N 0 2 189.214 1.416 10 0 ADAELN CCn1cc(C(O)=CC(C)=O)c(C)n1 725257658 537922832 /nfs/dbraw/zinc/92/28/32/537922832.db2.gz UXIKWNBXDCDPRN-UHFFFAOYSA-N 0 2 194.234 1.373 10 0 ADAELN O=[S@@]([O-])c1ccc2c[nH+]ccc2c1 95067950 537941016 /nfs/dbraw/zinc/94/10/16/537941016.db2.gz WTUQLWOKLPYXEK-UHFFFAOYSA-N 0 2 193.227 1.815 10 0 ADAELN COCC(=O)C=C(O)c1ccccc1 132374719 537982575 /nfs/dbraw/zinc/98/25/75/537982575.db2.gz WQEALFXDZZMXGZ-UHFFFAOYSA-N 0 2 192.214 1.475 10 0 ADAELN COCC(=O)C=C(O)c1ccsc1 132383836 537986001 /nfs/dbraw/zinc/98/60/01/537986001.db2.gz MHGYXINZLFNBPK-UHFFFAOYSA-N 0 2 198.243 1.536 10 0 ADAELN CC(C)C(=O)[C@H](C)C(=O)C(F)(F)F 138873695 537988761 /nfs/dbraw/zinc/98/87/61/537988761.db2.gz RFZHGZJATCYOIG-YFKPBYRVSA-N 0 2 196.168 1.979 10 0 ADAELN CC(C)C(=O)[C@@H](C)C(=O)C(F)(F)F 138873573 537990404 /nfs/dbraw/zinc/99/04/04/537990404.db2.gz RFZHGZJATCYOIG-RXMQYKEDSA-N 0 2 196.168 1.979 10 0 ADAELN CCCCN1CC(=O)C(C(C)=O)=N1 150195450 538013623 /nfs/dbraw/zinc/01/36/23/538013623.db2.gz DFUOJOCZXJUMGD-UHFFFAOYSA-N 0 2 182.223 1.591 10 0 ADAELN O=Cc1ccc(Cl)c(F)c1O 166958135 538170280 /nfs/dbraw/zinc/17/02/80/538170280.db2.gz ZFUQUXFPLCOSKH-UHFFFAOYSA-N 0 2 174.558 1.997 10 0 ADAELN CC[NH+](CC)CC(F)(F)C(=O)[O-] 212900369 538190962 /nfs/dbraw/zinc/19/09/62/538190962.db2.gz POWIETHWCWKRIV-UHFFFAOYSA-N 0 2 181.182 1.048 10 0 ADAELN CCC(CC)n1c[nH+]c(C(=O)[O-])c1 300931557 538297591 /nfs/dbraw/zinc/29/75/91/538297591.db2.gz NUZDSCGBWCLXHP-UHFFFAOYSA-N 0 2 182.223 1.942 10 0 ADAELN CCC[C@@H](C)n1c[nH+]c(C(=O)[O-])c1 300976874 538298179 /nfs/dbraw/zinc/29/81/79/538298179.db2.gz SWAXKOMYDMIXSU-SSDOTTSWSA-N 0 2 182.223 1.942 10 0 ADAELN CCC[C@H](C)n1c[nH+]c(C(=O)[O-])c1 300976875 538298694 /nfs/dbraw/zinc/29/86/94/538298694.db2.gz SWAXKOMYDMIXSU-ZETCQYMHSA-N 0 2 182.223 1.942 10 0 ADAELN CCC1C[NH+](CC(F)(F)C(=O)[O-])C1 308273943 538322279 /nfs/dbraw/zinc/32/22/79/538322279.db2.gz UPKDRFPTPGUKON-UHFFFAOYSA-N 0 2 193.193 1.048 10 0 ADAELN CC[C@H](C)CSc1n[nH]c(=O)[nH]1 379315233 538339855 /nfs/dbraw/zinc/33/98/55/538339855.db2.gz RPXKWQZHUNTMHB-YFKPBYRVSA-N 0 2 187.268 1.649 10 0 ADAELN CC[C@@H](C)CSc1n[nH]c(=O)[nH]1 379315232 538341817 /nfs/dbraw/zinc/34/18/17/538341817.db2.gz RPXKWQZHUNTMHB-RXMQYKEDSA-N 0 2 187.268 1.649 10 0 ADAELN CC(C)CCSc1n[nH]c(=O)[nH]1 379322662 538343672 /nfs/dbraw/zinc/34/36/72/538343672.db2.gz KMYXXDCRXSCCCG-UHFFFAOYSA-N 0 2 187.268 1.649 10 0 ADAELN CCC(CC)Sc1n[nH]c(=O)[nH]1 379325311 538344413 /nfs/dbraw/zinc/34/44/13/538344413.db2.gz BRTGYNRBZPRUAF-UHFFFAOYSA-N 0 2 187.268 1.791 10 0 ADAELN O=c1[nH]nc(SCCCCF)[nH]1 379325051 538345529 /nfs/dbraw/zinc/34/55/29/538345529.db2.gz APMYNTPZICXEQV-UHFFFAOYSA-N 0 2 191.231 1.352 10 0 ADAELN CCC[C@H](C)Sc1n[nH]c(=O)[nH]1 388481153 538432764 /nfs/dbraw/zinc/43/27/64/538432764.db2.gz UVXYGFZGJNXHIT-YFKPBYRVSA-N 0 2 187.268 1.791 10 0 ADAELN C[NH2+]O[C@@]1(CC(=O)[O-])CC[C@@H](C)C1 675052648 538448138 /nfs/dbraw/zinc/44/81/38/538448138.db2.gz CEAFQDTWVRYYKN-APPZFPTMSA-N 0 2 187.239 1.171 10 0 ADAELN C[NH2+]O[C@@]1(CC(=O)[O-])CC[C@H](C)C1 675052650 538448096 /nfs/dbraw/zinc/44/80/96/538448096.db2.gz CEAFQDTWVRYYKN-CBAPKCEASA-N 0 2 187.239 1.171 10 0 ADAELN Cc1[nH]n(C)c(=O)c1-c1nccs1 675053291 538448126 /nfs/dbraw/zinc/44/81/26/538448126.db2.gz FWXRUNUNPBYMSZ-UHFFFAOYSA-N 0 2 195.247 1.558 10 0 ADAELN C[NH2+]O[C@]1(CC(=O)[O-])CC[C@H](C)C1 675052651 538448192 /nfs/dbraw/zinc/44/81/92/538448192.db2.gz CEAFQDTWVRYYKN-IONNQARKSA-N 0 2 187.239 1.171 10 0 ADAELN Cc1[nH]n(C)c(=O)c1-c1cscn1 675052778 538448310 /nfs/dbraw/zinc/44/83/10/538448310.db2.gz AJIXPVDCMRQXJZ-UHFFFAOYSA-N 0 2 195.247 1.558 10 0 ADAELN C[NH2+]O[C@]1(CC(=O)[O-])CC[C@@H](C)C1 675052652 538448332 /nfs/dbraw/zinc/44/83/32/538448332.db2.gz CEAFQDTWVRYYKN-VXNVDRBHSA-N 0 2 187.239 1.171 10 0 ADAELN Cc1coc(-c2c(C)[nH]n(C)c2=O)n1 675053169 538448398 /nfs/dbraw/zinc/44/83/98/538448398.db2.gz DXWSEKMLRPQZLB-UHFFFAOYSA-N 0 2 193.206 1.398 10 0 ADAELN C[NH2+]O[C@]1(CC(=O)[O-])CCC[C@H]1C 675054754 538448593 /nfs/dbraw/zinc/44/85/93/538448593.db2.gz PHCBBAHKQZALFZ-APPZFPTMSA-N 0 2 187.239 1.171 10 0 ADAELN Cc1[nH]n(C)c(=O)c1-c1ccco1 675055038 538448869 /nfs/dbraw/zinc/44/88/69/538448869.db2.gz XWYYQMMVTUKEGJ-UHFFFAOYSA-N 0 2 178.191 1.694 10 0 ADAELN C[NH2+]OC1(CC(=O)[O-])CCCCC1 675054748 538448945 /nfs/dbraw/zinc/44/89/45/538448945.db2.gz PEUUCXAZALMLGK-UHFFFAOYSA-N 0 2 187.239 1.315 10 0 ADAELN C[NH2+]O[C@@]1(CC(=O)[O-])CCC[C@H]1C 675054759 538448967 /nfs/dbraw/zinc/44/89/67/538448967.db2.gz PHCBBAHKQZALFZ-VXNVDRBHSA-N 0 2 187.239 1.171 10 0 ADAELN Cc1[nH]n(C)c(=O)c1-c1ncco1 675054720 538449027 /nfs/dbraw/zinc/44/90/27/538449027.db2.gz SSGOYONESRRVOL-UHFFFAOYSA-N 0 2 179.179 1.089 10 0 ADAELN CCOc1cc[nH+]cc1[S@](=O)[O-] 675061689 538449859 /nfs/dbraw/zinc/44/98/59/538449859.db2.gz NZJLYIADPRFJPL-UHFFFAOYSA-N 0 2 187.220 1.061 10 0 ADAELN CC[C@@H](C)n1c[nH+]c([S@](=O)[O-])c1 675061665 538450050 /nfs/dbraw/zinc/45/00/50/538450050.db2.gz MQYCPGADUHDNKK-ZCFIWIBFSA-N 0 2 188.252 1.435 10 0 ADAELN CC[C@H](C)n1c[nH+]c([S@](=O)[O-])c1 675061664 538450058 /nfs/dbraw/zinc/45/00/58/538450058.db2.gz MQYCPGADUHDNKK-LURJTMIESA-N 0 2 188.252 1.435 10 0 ADAELN COC(=O)c1c(C2CC2)[nH]oc1=O 675067149 538450944 /nfs/dbraw/zinc/45/09/44/538450944.db2.gz ALTCPMZNFHGFGI-UHFFFAOYSA-N 0 2 183.163 1.044 10 0 ADAELN CCCc1[nH]oc(=O)c1C(=O)OC 675067154 538450971 /nfs/dbraw/zinc/45/09/71/538450971.db2.gz AYDJGMQALDJGAR-UHFFFAOYSA-N 0 2 185.179 1.119 10 0 ADAELN CC(C)C(=O)C=C(O)c1ccnn1C 232584626 541322910 /nfs/dbraw/zinc/32/29/10/541322910.db2.gz MWTOVTPGTZNOLR-UHFFFAOYSA-N 0 2 194.234 1.218 10 0 ADAELN CCCC(=O)C=C(O)c1ccnn1C 232923742 541324240 /nfs/dbraw/zinc/32/42/40/541324240.db2.gz UNKVJJMHWVVUTA-UHFFFAOYSA-N 0 2 194.234 1.362 10 0 ADAELN Cc1nsc(N[C@H]2CC23CC3)n1 335103531 541334422 /nfs/dbraw/zinc/33/44/22/541334422.db2.gz DEANKMKQKPJOOJ-LURJTMIESA-N 0 2 181.264 1.233 10 0 ADAELN Cc1nc(=N[C@H]2CC23CC3)s[nH]1 335103531 541334426 /nfs/dbraw/zinc/33/44/26/541334426.db2.gz DEANKMKQKPJOOJ-LURJTMIESA-N 0 2 181.264 1.233 10 0 ADAELN Cc1nsc(N[C@@H]2CC23CC3)n1 335103532 541334437 /nfs/dbraw/zinc/33/44/37/541334437.db2.gz DEANKMKQKPJOOJ-ZCFIWIBFSA-N 0 2 181.264 1.233 10 0 ADAELN Cc1nc(=N[C@@H]2CC23CC3)s[nH]1 335103532 541334442 /nfs/dbraw/zinc/33/44/42/541334442.db2.gz DEANKMKQKPJOOJ-ZCFIWIBFSA-N 0 2 181.264 1.233 10 0 ADAELN O=c1[nH]nc(SCCC2CC2)[nH]1 388379010 541342435 /nfs/dbraw/zinc/34/24/35/541342435.db2.gz IMOGCLWNKOFTCY-UHFFFAOYSA-N 0 2 185.252 1.403 10 0 ADAELN CC(C)Cn1c[nH+]c([S@](=O)[O-])c1 675060934 541351828 /nfs/dbraw/zinc/35/18/28/541351828.db2.gz NWQWJUIUWQTICQ-UHFFFAOYSA-N 0 2 188.252 1.120 10 0 ADAELN CC(C)n1c[nH+]c([S@](=O)[O-])c1 675060514 541352073 /nfs/dbraw/zinc/35/20/73/541352073.db2.gz APXNDJDHNFUIEF-UHFFFAOYSA-N 0 2 174.225 1.045 10 0 ADAELN CC(C)c1[nH]cc([S@](=O)[O-])[nH+]1 675061379 541352363 /nfs/dbraw/zinc/35/23/63/541352363.db2.gz UTWNCMIGNLYCRM-UHFFFAOYSA-N 0 2 174.225 1.114 10 0 ADAELN Cn1c[nH+]c2cc([S@](=O)[O-])ccc21 675060613 541352486 /nfs/dbraw/zinc/35/24/86/541352486.db2.gz FHACBRITDURTAQ-UHFFFAOYSA-N 0 2 196.231 1.154 10 0 ADAELN CC(C)c1[nH+]c([S@](=O)[O-])cn1C 675061105 541352777 /nfs/dbraw/zinc/35/27/77/541352777.db2.gz PCKTWRPZJARHQI-UHFFFAOYSA-N 0 2 188.252 1.124 10 0 ADAELN CC(C)[C@H]([NH3+])c1n[nH]c(C2CCC2)n1 675061002 541352819 /nfs/dbraw/zinc/35/28/19/541352819.db2.gz UXKSSRKOVSWVQR-QMMMGPOBSA-N 0 2 194.282 1.728 10 0 ADAELN O=C1CCC1=C(O)c1ccccc1 39277561 571919324 /nfs/dbraw/zinc/91/93/24/571919324.db2.gz XMRVMWIGCAWPME-SECBINFHSA-N 0 2 174.199 1.848 10 0 ADAELN Cn1[nH]c(-c2ccc(F)cc2)cc1=O 140215569 571727322 /nfs/dbraw/zinc/72/73/22/571727322.db2.gz SVOAGERSGSJBRC-UHFFFAOYSA-N 0 2 192.193 1.520 10 0 ADAELN NC(=S)C(F)(F)C(F)F 38881762 571861355 /nfs/dbraw/zinc/86/13/55/571861355.db2.gz PHRZGCWZFAXCFQ-UHFFFAOYSA-N 0 2 161.123 1.173 10 0 ADAELN CC(C)[C@@H](C)Cn1c[nH+]c(C(=O)[O-])c1 300874148 571997491 /nfs/dbraw/zinc/99/74/91/571997491.db2.gz HYKMOKPGXWKPQK-QMMMGPOBSA-N 0 2 196.250 1.873 10 0 ADAELN [NH3+][C@H](CCC1CCCC1)c1cnn[nH]1 300766153 571903616 /nfs/dbraw/zinc/90/36/16/571903616.db2.gz OTJJZMMZLISOMR-SECBINFHSA-N 0 2 194.282 1.775 10 0 ADAELN CC(C)[C@H](Cc1c[nH+]cn1C)C(=O)[O-] 401785009 571985598 /nfs/dbraw/zinc/98/55/98/571985598.db2.gz ZCBGDDLTHJOASG-VIFPVBQESA-N 0 2 196.250 1.319 10 0 ADAELN CC(C)c1[nH+]c(C(=O)[O-])c2n1CCC2 219432899 571986567 /nfs/dbraw/zinc/98/65/67/571986567.db2.gz YDWRTNRMGWIJOP-UHFFFAOYSA-N 0 2 194.234 1.651 10 0 ADAELN O=C([O-])[C@H](Nc1cccc[nH+]1)C1CC1 687696332 571993002 /nfs/dbraw/zinc/99/30/02/571993002.db2.gz AKOQMIKQLGTCGW-SECBINFHSA-N 0 2 192.218 1.357 10 0 ADAELN CCc1c(C)[nH]n2cc(C(=O)[O-])[nH+]c12 74248587 571994322 /nfs/dbraw/zinc/99/43/22/571994322.db2.gz WXYPZHIOFYGRNX-UHFFFAOYSA-N 0 2 193.206 1.231 10 0 ADAELN CC(C)c1c[nH+]c(CCC(=O)[O-])n1C 219544967 571998336 /nfs/dbraw/zinc/99/83/36/571998336.db2.gz VVNSXAVDXGVCKL-UHFFFAOYSA-N 0 2 196.250 1.561 10 0 ADAELN CCO[C@@H](C)C1=NC(=O)C(C)N1 233771870 571998352 /nfs/dbraw/zinc/99/83/52/571998352.db2.gz PGXTTXBMFBTJTI-LURJTMIESA-N 0 2 170.212 1.521 10 0 ADAELN CCO[C@@H](C)C1=NC(=O)CN1 233771899 571998769 /nfs/dbraw/zinc/99/87/69/571998769.db2.gz YJUDVLUWTXECAX-YFKPBYRVSA-N 0 2 156.185 1.213 10 0 ADAELN CC(C)[C@@H](Cc1[nH+]ccn1C)C(=O)[O-] 82385815 572023380 /nfs/dbraw/zinc/02/33/80/572023380.db2.gz CRKZMNMGAHPYCS-MRVPVSSYSA-N 0 2 196.250 1.319 10 0 ADAELN CCc1c[nH+]cc(C(=O)[O-])c1C 15205307 572039892 /nfs/dbraw/zinc/03/98/92/572039892.db2.gz GZMXMCWALFYCBT-UHFFFAOYSA-N 0 2 165.192 1.651 10 0 ADAELN O=C1CCC(O)=C1C(F)(F)F 34071425 572051382 /nfs/dbraw/zinc/05/13/82/572051382.db2.gz MKIDRGJURJRSEB-UHFFFAOYSA-N 0 2 166.098 1.097 10 0 ADAELN C[C@@H]1NC(c2cccs2)=NC1=O 42826047 572067889 /nfs/dbraw/zinc/06/78/89/572067889.db2.gz ZFZPJLIEMUAMBV-YFKPBYRVSA-N 0 2 180.232 1.013 10 0 ADAELN CC1=NN(c2ccccc2)CC1=O 34455025 572083403 /nfs/dbraw/zinc/08/34/03/572083403.db2.gz GQVGKAKVTSSETH-UHFFFAOYSA-N 0 2 174.203 1.452 10 0 ADAELN Cc1nn(-c2ccccc2)cc1O 34455025 572083406 /nfs/dbraw/zinc/08/34/06/572083406.db2.gz GQVGKAKVTSSETH-UHFFFAOYSA-N 0 2 174.203 1.452 10 0 ADAELN CSc1nnc(SC)c(=O)[nH]1 34480162 572085326 /nfs/dbraw/zinc/08/53/26/572085326.db2.gz RDXNNOWNQSUIFW-UHFFFAOYSA-N 0 2 189.265 1.021 10 0 ADAELN CCONC(=O)[C@]12CCC[C@H]1OCC2 687369781 757314673 /nfs/dbraw/zinc/31/46/73/757314673.db2.gz YMLLEAHEUAFQQE-SCZZXKLOSA-N 0 2 199.250 1.013 10 0 ADAELN CC[C@@H](C(=O)OC)C(=O)c1ccoc1 69947051 572164256 /nfs/dbraw/zinc/16/42/56/572164256.db2.gz QZHWMJPONNTNIV-MRVPVSSYSA-N 0 2 196.202 1.662 10 0 ADAELN C[C@H]1Cc2cc(N)c(C(=O)[O-])cc2[NH2+]1 713735738 572722342 /nfs/dbraw/zinc/72/23/42/572722342.db2.gz RTZQHMBZMSDCFQ-YFKPBYRVSA-N 0 2 192.218 1.324 10 0 ADAELN Cc1ccc(-c2cn(C#N)c(=O)[nH]2)cc1 238560601 572820416 /nfs/dbraw/zinc/82/04/16/572820416.db2.gz HLNGYAYTVIELAX-UHFFFAOYSA-N 0 2 199.213 1.481 10 0 ADAELN CC[C@@H](Cc1[nH]cc[nH+]1)C(=O)[O-] 714364542 572872449 /nfs/dbraw/zinc/87/24/49/572872449.db2.gz AWILRYJEPQBOPK-LURJTMIESA-N 0 2 168.196 1.063 10 0 ADAELN CCCCC1=C(O)[C@@H](C)OC1=O 238240816 572996036 /nfs/dbraw/zinc/99/60/36/572996036.db2.gz WAKXYOOUQDWIPX-RNFRBKRXSA-N 0 2 170.208 1.307 10 0 ADAELN Cc1[nH]c(CC(=O)[O-])[nH+]c1C1CC1 257919519 573001205 /nfs/dbraw/zinc/00/12/05/573001205.db2.gz RFYVRCOSPVXIIY-UHFFFAOYSA-N 0 2 180.207 1.223 10 0 ADAELN Cc1[nH+]c(CC(=O)[O-])[nH]c1C1CC1 257919519 573001212 /nfs/dbraw/zinc/00/12/12/573001212.db2.gz RFYVRCOSPVXIIY-UHFFFAOYSA-N 0 2 180.207 1.223 10 0 ADAELN Nc1[nH+]cccc1[C@@H]1CC[C@@H]1C(=O)[O-] 87924565 573011292 /nfs/dbraw/zinc/01/12/92/573011292.db2.gz PPHZWYVWFOQPSP-XPUUQOCRSA-N 0 2 192.218 1.242 10 0 ADAELN Cc1cc(OCF)c[nH+]c1C(=O)[O-] 113661058 573016236 /nfs/dbraw/zinc/01/62/36/573016236.db2.gz KZXSCWLOBIXLAH-UHFFFAOYSA-N 0 2 185.154 1.394 10 0 ADAELN CC1(C)NC(=S)S[C@@]1(C)O 238257162 573017440 /nfs/dbraw/zinc/01/74/40/573017440.db2.gz DBNOMBHSJFCEOW-ZCFIWIBFSA-N 0 2 177.294 1.095 10 0 ADAELN COC(OC)c1cc(C=O)ccc1O 258225964 573019074 /nfs/dbraw/zinc/01/90/74/573019074.db2.gz YXXKIPZRHYBPAD-UHFFFAOYSA-N 0 2 196.202 1.496 10 0 ADAELN [NH3+]c1ccc(O)cc1[S-] 104571950 573023166 /nfs/dbraw/zinc/02/31/66/573023166.db2.gz ODANUYJDDOXXKC-UHFFFAOYSA-N 0 2 141.195 1.263 10 0 ADAELN CCC(C(=O)C(F)F)=C(O)C1CC1 379367736 573026271 /nfs/dbraw/zinc/02/62/71/573026271.db2.gz MSNPDHAJGZBUOM-LURJTMIESA-N 0 2 190.189 1.826 10 0 ADAELN CCOC(=O)c1cc(S)ccc1N 238260516 573042284 /nfs/dbraw/zinc/04/22/84/573042284.db2.gz ITCNWEPJWJFIAN-UHFFFAOYSA-N 0 2 197.259 1.734 10 0 ADAELN C=Cc1cc(C)[nH+]cc1C(=O)[O-] 209751869 573070637 /nfs/dbraw/zinc/07/06/37/573070637.db2.gz KKUQFZIOYLTRSJ-UHFFFAOYSA-N 0 2 163.176 1.731 10 0 ADAELN CCc1[nH+]c([C@@H](C)C(=O)[O-])[nH]c1C 258475308 573073946 /nfs/dbraw/zinc/07/39/46/573073946.db2.gz BBWPGAKAFATODV-RXMQYKEDSA-N 0 2 182.223 1.469 10 0 ADAELN CCOc1cc(N)ccc1S 238268600 573073951 /nfs/dbraw/zinc/07/39/51/573073951.db2.gz FQDSSDMIKVYAOK-UHFFFAOYSA-N 0 2 169.249 1.956 10 0 ADAELN CCc1[nH]c([C@@H](C)C(=O)[O-])[nH+]c1C 258475308 573073955 /nfs/dbraw/zinc/07/39/55/573073955.db2.gz BBWPGAKAFATODV-RXMQYKEDSA-N 0 2 182.223 1.469 10 0 ADAELN CC[N@@H+]1C=C(CC(=O)[O-])S[C@H]1C 238269480 573080061 /nfs/dbraw/zinc/08/00/61/573080061.db2.gz LTWMOQBDGHOXIX-LURJTMIESA-N 0 2 187.264 1.717 10 0 ADAELN CC[N@H+]1C=C(CC(=O)[O-])S[C@H]1C 238269480 573080065 /nfs/dbraw/zinc/08/00/65/573080065.db2.gz LTWMOQBDGHOXIX-LURJTMIESA-N 0 2 187.264 1.717 10 0 ADAELN C[C@H]1CC[C@@H](c2n[nH]c(=O)o2)O1 88143213 573083955 /nfs/dbraw/zinc/08/39/55/573083955.db2.gz XJWRTXWZOFSKMV-WHFBIAKZSA-N 0 2 170.168 1.015 10 0 ADAELN CC(C)CCC1=C(O)COC1=O 142140673 573186895 /nfs/dbraw/zinc/18/68/95/573186895.db2.gz ZVFJEMJBBCMIGL-ZETCQYMHSA-N 0 2 170.208 1.165 10 0 ADAELN CCOC(=S)Nc1cccnc1 238302286 573192651 /nfs/dbraw/zinc/19/26/51/573192651.db2.gz HRWVOBNBOIBXMP-UHFFFAOYSA-N 0 2 182.248 1.815 10 0 ADAELN c1cn2cc3c(c2o1)N3 90755326 573198811 /nfs/dbraw/zinc/19/88/11/573198811.db2.gz FLHLYHVEXWJDHB-UHFFFAOYSA-N 0 2 120.111 1.589 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)COC2 258592727 573223885 /nfs/dbraw/zinc/22/38/85/573223885.db2.gz UGRKCHMGCPLGMO-UHFFFAOYSA-N 0 2 168.196 1.200 10 0 ADAELN Cc1[nH]c2c([nH+]1)CCC[C@@H]2[NH3+] 82841145 573227017 /nfs/dbraw/zinc/22/70/17/573227017.db2.gz MFILDUCKVNXUMJ-LURJTMIESA-N 0 2 151.213 1.054 10 0 ADAELN Cc1[nH]c2c([nH+]1)CCC[C@H]2[NH3+] 82841146 573227109 /nfs/dbraw/zinc/22/71/09/573227109.db2.gz MFILDUCKVNXUMJ-ZCFIWIBFSA-N 0 2 151.213 1.054 10 0 ADAELN CCc1c[nH+]c(C(=O)[O-])c(OC)c1 238322290 573228092 /nfs/dbraw/zinc/22/80/92/573228092.db2.gz QYMABEIYPVWJCS-UHFFFAOYSA-N 0 2 181.191 1.351 10 0 ADAELN CCc1c[nH+]c(C(=O)[O-])cc1OC 238322358 573229717 /nfs/dbraw/zinc/22/97/17/573229717.db2.gz KUDHMRFAAYLFOR-UHFFFAOYSA-N 0 2 181.191 1.351 10 0 ADAELN CNC(=O)c1cccc(S)c1 197223381 573234443 /nfs/dbraw/zinc/23/44/43/573234443.db2.gz QOPFOEKJXQABEY-UHFFFAOYSA-N 0 2 167.233 1.335 10 0 ADAELN CCCc1c[nH]c(C[C@@H](C)C(=O)[O-])[nH+]1 259044353 573242174 /nfs/dbraw/zinc/24/21/74/573242174.db2.gz HXTKYQAEOOCHAT-SSDOTTSWSA-N 0 2 196.250 1.625 10 0 ADAELN O=c1c2c([nH]n1C1CCC1)CCC2 257977027 573242705 /nfs/dbraw/zinc/24/27/05/573242705.db2.gz ZFWJVSQDSGSABU-UHFFFAOYSA-N 0 2 178.235 1.802 10 0 ADAELN COc1cc(C)[nH+]c(CCC(=O)[O-])c1 125983717 573249317 /nfs/dbraw/zinc/24/93/17/573249317.db2.gz WWFZNOYGLVYNMO-UHFFFAOYSA-N 0 2 195.218 1.416 10 0 ADAELN CCc1cc(C(=O)[O-])c[nH+]c1CC 116139487 573249651 /nfs/dbraw/zinc/24/96/51/573249651.db2.gz FFZQRLHYWJQZBR-UHFFFAOYSA-N 0 2 179.219 1.905 10 0 ADAELN CC[C@H]1[NH2+]CC[C@H]2CCCC[N@@H+]12 238317705 573255506 /nfs/dbraw/zinc/25/55/06/573255506.db2.gz GBUZYSJAMHHKGI-ZJUUUORDSA-N 0 2 168.284 1.570 10 0 ADAELN CC(C)(C)n1[nH]c2c(c1=O)COC2 257981487 573257861 /nfs/dbraw/zinc/25/78/61/573257861.db2.gz ZTJRRPWEOJIKEY-UHFFFAOYSA-N 0 2 182.223 1.374 10 0 ADAELN COc1nc(OC)c(C(C)C)c(=O)[nH]1 116312944 573257972 /nfs/dbraw/zinc/25/79/72/573257972.db2.gz RNZXENWJLWSPTP-UHFFFAOYSA-N 0 2 198.222 1.323 10 0 ADAELN COc1c(C=O)cc(C=O)c(O)c1C 142385406 573257680 /nfs/dbraw/zinc/25/76/80/573257680.db2.gz AWPRTEMSHBHHOL-UHFFFAOYSA-N 0 2 194.186 1.334 10 0 ADAELN CCc1c[nH]n2c(=O)c(C)c(C)nc12 105373243 573261223 /nfs/dbraw/zinc/26/12/23/573261223.db2.gz YPDBUGPRHMOSLO-UHFFFAOYSA-N 0 2 191.234 1.614 10 0 ADAELN COC(=S)Nc1cccc(O)c1 238326227 573261274 /nfs/dbraw/zinc/26/12/74/573261274.db2.gz TUAYUUVAVSRLIC-UHFFFAOYSA-N 0 2 183.232 1.735 10 0 ADAELN CCn1cc(C[NH2+]C2CCC2)[nH+]c1N 258273769 573272955 /nfs/dbraw/zinc/27/29/55/573272955.db2.gz SSKISKKQQDPOGA-UHFFFAOYSA-N 0 2 194.282 1.127 10 0 ADAELN CCC1=NN(C(C)C)C(=O)C1 116396776 573275761 /nfs/dbraw/zinc/27/57/61/573275761.db2.gz UAJVGAMMUPFEAF-UHFFFAOYSA-N 0 2 154.213 1.732 10 0 ADAELN COCc1cc(=O)n(C(C)C)[nH]1 116396756 573275861 /nfs/dbraw/zinc/27/58/61/573275861.db2.gz ACDXFFFZCKPPCN-UHFFFAOYSA-N 0 2 170.212 1.316 10 0 ADAELN CCC1=NN(CC)C(=O)C1 116396831 573277255 /nfs/dbraw/zinc/27/72/55/573277255.db2.gz JBIVKBHGZMHVBC-UHFFFAOYSA-N 0 2 140.186 1.171 10 0 ADAELN CCC1=NN([C@@H]2CCC[C@H]2O)C(=O)C1 116397333 573279159 /nfs/dbraw/zinc/27/91/59/573279159.db2.gz HZDQDRVKDXNWIW-RKDXNWHRSA-N 0 2 196.250 1.237 10 0 ADAELN CC1=NN([C@@H]2CCCC[C@H]2O)C(=O)C1 116397355 573280836 /nfs/dbraw/zinc/28/08/36/573280836.db2.gz MSSAUORPFRKZQI-RKDXNWHRSA-N 0 2 196.250 1.373 10 0 ADAELN CC[C@H](C)N1N=C(C)CC1=O 116397031 573280988 /nfs/dbraw/zinc/28/09/88/573280988.db2.gz KOXOBNYLUWKVSJ-ZETCQYMHSA-N 0 2 154.213 1.868 10 0 ADAELN CC1=NN([C@@H](C)C2CC2)C(=O)C1 116397166 573281106 /nfs/dbraw/zinc/28/11/06/573281106.db2.gz MGKVKSKVBIHDDI-ZETCQYMHSA-N 0 2 166.224 1.868 10 0 ADAELN CC1=NN([C@H](C)C2CC2)C(=O)C1 116397169 573281183 /nfs/dbraw/zinc/28/11/83/573281183.db2.gz MGKVKSKVBIHDDI-SSDOTTSWSA-N 0 2 166.224 1.868 10 0 ADAELN CCn1[nH]c2c(c1=O)CCCCC2 116396835 573281569 /nfs/dbraw/zinc/28/15/69/573281569.db2.gz RDAGBRLSHOGZJB-UHFFFAOYSA-N 0 2 180.251 1.878 10 0 ADAELN O=C([O-])Cc1[nH]cc(C2CCCC2)[nH+]1 74246559 573281770 /nfs/dbraw/zinc/28/17/70/573281770.db2.gz YZSGFLFCDANMCY-UHFFFAOYSA-N 0 2 194.234 1.694 10 0 ADAELN CC(C)C/C(=C/[NH3+])CC(=O)[O-] 218034706 573284493 /nfs/dbraw/zinc/28/44/93/573284493.db2.gz NRJYATFVEYRFQG-ALCCZGGFSA-N 0 2 157.213 1.350 10 0 ADAELN CCc1[nH]c2c([nH+]1)CC[C@@H](C(=O)[O-])C2 74246686 573286157 /nfs/dbraw/zinc/28/61/57/573286157.db2.gz XNZDKJYXRUSPHG-ZCFIWIBFSA-N 0 2 194.234 1.162 10 0 ADAELN CCc1[nH]c2c([nH+]1)C[C@H](C(=O)[O-])CC2 74246686 573286160 /nfs/dbraw/zinc/28/61/60/573286160.db2.gz XNZDKJYXRUSPHG-ZCFIWIBFSA-N 0 2 194.234 1.162 10 0 ADAELN Cn1c[nH+]c2c1[C@H](CC(=O)[O-])CCC2 74246678 573288231 /nfs/dbraw/zinc/28/82/31/573288231.db2.gz QJYAYSLWOWMISE-ZETCQYMHSA-N 0 2 194.234 1.315 10 0 ADAELN CC1=NN(CCC(C)C)C(=O)C1 116604315 573297784 /nfs/dbraw/zinc/29/77/84/573297784.db2.gz JTVMXTWKZUHWKO-UHFFFAOYSA-N 0 2 168.240 1.943 10 0 ADAELN CC(C)c1[nH+]cn(C)c1CC(=O)[O-] 74300667 573306016 /nfs/dbraw/zinc/30/60/16/573306016.db2.gz FTLYSIGNUDNCGK-UHFFFAOYSA-N 0 2 182.223 1.171 10 0 ADAELN Cc1cc(C=O)c(O)c(Cl)c1O 221365233 573308362 /nfs/dbraw/zinc/30/83/62/573308362.db2.gz NMZQACHICDDJSK-UHFFFAOYSA-N 0 2 186.594 1.872 10 0 ADAELN Cc1[nH]c(C2CC2)[nH+]c1CC(=O)[O-] 74303785 573310187 /nfs/dbraw/zinc/31/01/87/573310187.db2.gz HTLVUIVFIKEKGH-UHFFFAOYSA-N 0 2 180.207 1.223 10 0 ADAELN COc1cc(C(=O)[O-])c2[nH]c[nH+]c2c1 238346280 573310312 /nfs/dbraw/zinc/31/03/12/573310312.db2.gz NTDZNWOIRRFOAS-UHFFFAOYSA-N 0 2 192.174 1.270 10 0 ADAELN NC(=O)c1ccc(S)cc1 117178868 573324189 /nfs/dbraw/zinc/32/41/89/573324189.db2.gz CTOUXQDUYJORQK-UHFFFAOYSA-N 0 2 153.206 1.074 10 0 ADAELN COc1c(S)ccc(O)c1C 238355935 573338913 /nfs/dbraw/zinc/33/89/13/573338913.db2.gz RUPXFVDKSFDJHB-UHFFFAOYSA-N 0 2 170.233 1.998 10 0 ADAELN O=C([O-])c1[nH]cc(C2CCOCC2)[nH+]1 258004986 573339017 /nfs/dbraw/zinc/33/90/17/573339017.db2.gz GRULGQHRZGXEJA-UHFFFAOYSA-N 0 2 196.206 1.002 10 0 ADAELN CC(C)CC[C@H]([NH3+])c1c[nH+]cn1C 126111974 573351834 /nfs/dbraw/zinc/35/18/34/573351834.db2.gz FNLTXLALEGUTDM-VIFPVBQESA-N 0 2 181.283 1.856 10 0 ADAELN CC[C@@H](C)C[C@@H]([NH3+])c1c[nH+]cn1C 126100518 573352221 /nfs/dbraw/zinc/35/22/21/573352221.db2.gz TVZUVLAJJCTGND-RKDXNWHRSA-N 0 2 181.283 1.856 10 0 ADAELN CCCCc1nc(=S)o[nH]1 86324129 573365813 /nfs/dbraw/zinc/36/58/13/573365813.db2.gz YUCVPTUIZLJJRR-UHFFFAOYSA-N 0 2 158.226 1.701 10 0 ADAELN COc1cc(C)c(S)cc1O 238371636 573373129 /nfs/dbraw/zinc/37/31/29/573373129.db2.gz QXTUZCPYNGIWNT-UHFFFAOYSA-N 0 2 170.233 1.998 10 0 ADAELN Cc1ccc(CN2CC(=O)C=N2)cc1 258014071 573374151 /nfs/dbraw/zinc/37/41/51/573374151.db2.gz RCINMJAKRYGILK-UHFFFAOYSA-N 0 2 188.230 1.945 10 0 ADAELN CC(C)c1c[nH]c(C[C@@H](C)C(=O)[O-])[nH+]1 259099554 573374327 /nfs/dbraw/zinc/37/43/27/573374327.db2.gz NUHMYBQHGCKQLB-SSDOTTSWSA-N 0 2 196.250 1.796 10 0 ADAELN C[C@@H]1Oc2cc(S)ccc2NC1=O 259430878 573374466 /nfs/dbraw/zinc/37/44/66/573374466.db2.gz JGKAGUYVJAALSM-YFKPBYRVSA-N 0 2 195.243 1.695 10 0 ADAELN C[NH2+]c1ccccc1OCCC(=O)[O-] 308567489 573385634 /nfs/dbraw/zinc/38/56/34/573385634.db2.gz INFJDYUSYDVQJH-UHFFFAOYSA-N 0 2 195.218 1.582 10 0 ADAELN OCCc1ccc(S)cc1 118310198 573395879 /nfs/dbraw/zinc/39/58/79/573395879.db2.gz MCAAOQQIHASMIC-UHFFFAOYSA-N 0 2 154.234 1.510 10 0 ADAELN CC(C)Cc1n[nH]cc1O 258644220 573402938 /nfs/dbraw/zinc/40/29/38/573402938.db2.gz YYTSIRABJMCXLT-UHFFFAOYSA-N 0 2 140.186 1.314 10 0 ADAELN O=C([O-])C[C@H]1CC[NH2+][C@@H]1C(F)(F)F 107187272 573403422 /nfs/dbraw/zinc/40/34/22/573403422.db2.gz ZTPOQHVUCFYJHX-XINAWCOVSA-N 0 2 197.156 1.002 10 0 ADAELN O=C([O-])C[C@@H]1CC[NH2+][C@H]1C(F)(F)F 107187267 573403433 /nfs/dbraw/zinc/40/34/33/573403433.db2.gz ZTPOQHVUCFYJHX-UJURSFKZSA-N 0 2 197.156 1.002 10 0 ADAELN C[C@]1(C(F)(F)F)[NH2+]CC[C@@H]1C(=O)[O-] 107187291 573405099 /nfs/dbraw/zinc/40/50/99/573405099.db2.gz HDROSMBDEMQKJN-XINAWCOVSA-N 0 2 197.156 1.002 10 0 ADAELN C[C@@]1(C(F)(F)F)[NH2+]CC[C@@H]1C(=O)[O-] 107187287 573405386 /nfs/dbraw/zinc/40/53/86/573405386.db2.gz HDROSMBDEMQKJN-INEUFUBQSA-N 0 2 197.156 1.002 10 0 ADAELN O=C([O-])C[C@H]1CC[NH2+][C@H]1C(F)(F)F 107187276 573405680 /nfs/dbraw/zinc/40/56/80/573405680.db2.gz ZTPOQHVUCFYJHX-INEUFUBQSA-N 0 2 197.156 1.002 10 0 ADAELN O=C([O-])C[C@@H]1CC[NH2+][C@@H]1C(F)(F)F 107187262 573405899 /nfs/dbraw/zinc/40/58/99/573405899.db2.gz ZTPOQHVUCFYJHX-NJGYIYPDSA-N 0 2 197.156 1.002 10 0 ADAELN Cc1[nH+]cc(C(=O)[O-])c2cc[nH]c12 257810712 573418719 /nfs/dbraw/zinc/41/87/19/573418719.db2.gz AQCKRTXQTDPEQG-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cn1ncc(O)c1[C@H]1CCCCO1 257813154 573436366 /nfs/dbraw/zinc/43/63/66/573436366.db2.gz BZLXQVXSHWYUHQ-MRVPVSSYSA-N 0 2 182.223 1.367 10 0 ADAELN Cc1c(C(=O)[O-])ccc2[nH]c[nH+]c12 118867264 573436457 /nfs/dbraw/zinc/43/64/57/573436457.db2.gz QKIANJHHOAKPEC-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN CCc1[nH]c(C(=O)[O-])[nH+]c1C(C)C 257813103 573437272 /nfs/dbraw/zinc/43/72/72/573437272.db2.gz BWRMNBYXSQXCKR-UHFFFAOYSA-N 0 2 182.223 1.794 10 0 ADAELN CCc1[nH+]c(C(=O)[O-])[nH]c1C(C)C 257813103 573437277 /nfs/dbraw/zinc/43/72/77/573437277.db2.gz BWRMNBYXSQXCKR-UHFFFAOYSA-N 0 2 182.223 1.794 10 0 ADAELN CC[C@H](CCc1[nH+]ccn1C)C(=O)[O-] 126235391 573440636 /nfs/dbraw/zinc/44/06/36/573440636.db2.gz YQWANFSFIHYWCQ-MRVPVSSYSA-N 0 2 196.250 1.464 10 0 ADAELN COCOc1ccc(S)c(N)c1 39207020 571909241 /nfs/dbraw/zinc/90/92/41/571909241.db2.gz JFXORUBXUAPKNF-UHFFFAOYSA-N 0 2 185.248 1.540 10 0 ADAELN Cc1cccc(S)c1O 39205397 571910320 /nfs/dbraw/zinc/91/03/20/571910320.db2.gz BVQGQGLQBWVZHB-UHFFFAOYSA-N 0 2 140.207 1.989 10 0 ADAELN Nc1ccc(CCCO)cc1S 259458870 573460592 /nfs/dbraw/zinc/46/05/92/573460592.db2.gz LAUXPAYNRXKYPF-UHFFFAOYSA-N 0 2 183.276 1.482 10 0 ADAELN COc1c[nH]c(F)c(C(F)F)c1=O 238408392 573492330 /nfs/dbraw/zinc/49/23/30/573492330.db2.gz TZVWLPZKFFIAQN-UHFFFAOYSA-N 0 2 193.124 1.873 10 0 ADAELN CC(=O)C1=C(O)c2ccn(C)c2CC1 33816614 572036534 /nfs/dbraw/zinc/03/65/34/572036534.db2.gz RUANHZRKJZGKSY-MRVPVSSYSA-N 0 2 191.230 1.359 10 0 ADAELN CCCC[C@H](C)c1nc(N)nc(=O)[nH]1 300993331 572233381 /nfs/dbraw/zinc/23/33/81/572233381.db2.gz WLBUSUVJQXQKID-LURJTMIESA-N 0 2 196.254 1.453 10 0 ADAELN C[C@H]1C[C@H]1c1[nH]c(C[NH2+]C2CC2)c[nH+]1 83810707 572414970 /nfs/dbraw/zinc/41/49/70/572414970.db2.gz CEBANIWWKXIRQA-OIBJUYFYSA-N 0 2 191.278 1.785 10 0 ADAELN CCOCCc1n[nH]c(=S)o1 53733379 572532847 /nfs/dbraw/zinc/53/28/47/572532847.db2.gz XPNNOTXYKXPTFS-UHFFFAOYSA-N 0 2 174.225 1.311 10 0 ADAELN CC(=O)c1cccc2[nH]nnc12 107327143 573518905 /nfs/dbraw/zinc/51/89/05/573518905.db2.gz KCTDLKNWRTWDEV-UHFFFAOYSA-N 0 2 161.164 1.161 10 0 ADAELN CCc1nc(-c2scnc2C)n[nH]1 48630689 572680750 /nfs/dbraw/zinc/68/07/50/572680750.db2.gz MWOYDSBZLJGLFC-UHFFFAOYSA-N 0 2 194.263 1.799 10 0 ADAELN CC(C)Cn1[nH]c2c(c1=O)COC2 257828576 573535427 /nfs/dbraw/zinc/53/54/27/573535427.db2.gz IJYWAUSOQIKHEG-UHFFFAOYSA-N 0 2 182.223 1.275 10 0 ADAELN O=C([O-])c1[nH+]ccn1C1CCCC1 107340352 573536679 /nfs/dbraw/zinc/53/66/79/573536679.db2.gz VNYQZZWLIWHAFW-UHFFFAOYSA-N 0 2 180.207 1.696 10 0 ADAELN CC[C@@H](Cc1c[nH+]cn1CC)C(=O)[O-] 714348372 572834877 /nfs/dbraw/zinc/83/48/77/572834877.db2.gz AAPAPNMEVXPSQO-QMMMGPOBSA-N 0 2 196.250 1.556 10 0 ADAELN CC(C)(C)C(=O)[C@@H]1CCOC1=O 145245767 573568248 /nfs/dbraw/zinc/56/82/48/573568248.db2.gz VLHGQINKAUANET-LURJTMIESA-N 0 2 170.208 1.165 10 0 ADAELN C[C@@H]1CNc2sc(C(=O)O)cc2N1 75591606 572892002 /nfs/dbraw/zinc/89/20/02/572892002.db2.gz IQSPGFFZZKDYQN-SCSAIBSYSA-N 0 2 198.247 1.672 10 0 ADAELN C[C@@H]1Sc2cc[nH]c2C1=O 238433351 573569555 /nfs/dbraw/zinc/56/95/55/573569555.db2.gz NEJGRTZKFMUOFN-BYPYZUCNSA-N 0 2 153.206 1.692 10 0 ADAELN CC1Sc2cc[nH]c2C1=O 238433351 573569565 /nfs/dbraw/zinc/56/95/65/573569565.db2.gz NEJGRTZKFMUOFN-BYPYZUCNSA-N 0 2 153.206 1.692 10 0 ADAELN C=Cn1cc[nH+]c1[C@@H](C)CC(=O)[O-] 75855552 572903912 /nfs/dbraw/zinc/90/39/12/572903912.db2.gz KALFFXABASZWLD-ZETCQYMHSA-N 0 2 180.207 1.562 10 0 ADAELN CCc1[nH+]c([C@H]2C[C@@H]2C(=O)[O-])[nH]c1C 258789388 573576686 /nfs/dbraw/zinc/57/66/86/573576686.db2.gz VMDRIGOSNYASAG-BQBZGAKWSA-N 0 2 194.234 1.469 10 0 ADAELN CCc1[nH]c([C@H]2C[C@@H]2C(=O)[O-])[nH+]c1C 258789388 573576691 /nfs/dbraw/zinc/57/66/91/573576691.db2.gz VMDRIGOSNYASAG-BQBZGAKWSA-N 0 2 194.234 1.469 10 0 ADAELN CC[C@H](C)Oc1cc[nH+]cc1C(=O)[O-] 88109102 572966663 /nfs/dbraw/zinc/96/66/63/572966663.db2.gz OVLCNPQPVUYPGR-ZETCQYMHSA-N 0 2 195.218 1.957 10 0 ADAELN C/C=C/COc1cc[nH+]cc1C(=O)[O-] 88109116 572966696 /nfs/dbraw/zinc/96/66/96/572966696.db2.gz NNZGJIMHCLBSQF-NSCUHMNNSA-N 0 2 193.202 1.735 10 0 ADAELN Cn1cc[nH+]c1C[C@H]1CC[C@@H]1C(=O)[O-] 87924494 573000144 /nfs/dbraw/zinc/00/01/44/573000144.db2.gz QDIGEHJQSQCUAJ-SFYZADRCSA-N 0 2 194.234 1.073 10 0 ADAELN c1[nH]c([C@H]2CCCCC[NH2+]2)c[nH+]1 88039986 573051465 /nfs/dbraw/zinc/05/14/65/573051465.db2.gz YKAOLAIFQAQGQL-MRVPVSSYSA-N 0 2 165.240 1.614 10 0 ADAELN c1[nH]c([C@@H]2CCCCC[NH2+]2)c[nH+]1 88039984 573051503 /nfs/dbraw/zinc/05/15/03/573051503.db2.gz YKAOLAIFQAQGQL-QMMMGPOBSA-N 0 2 165.240 1.614 10 0 ADAELN CSc1cc(C)[nH+]cc1C(=O)[O-] 88110022 573069175 /nfs/dbraw/zinc/06/91/75/573069175.db2.gz PDDDEJPQIIKGMS-UHFFFAOYSA-N 0 2 183.232 1.810 10 0 ADAELN CCSc1nc(C)c(F)c(=O)[nH]1 238307445 573212047 /nfs/dbraw/zinc/21/20/47/573212047.db2.gz ASAHUFKDCFQLQX-UHFFFAOYSA-N 0 2 188.227 1.329 10 0 ADAELN CCOC(=O)c1cc(C(=O)CC)n[nH]1 259378687 573217377 /nfs/dbraw/zinc/21/73/77/573217377.db2.gz FJRMOEDRPOBPFG-UHFFFAOYSA-N 0 2 196.206 1.179 10 0 ADAELN CCCc1c[nH]c([C@H](CC)C(=O)[O-])[nH+]1 259050998 573250518 /nfs/dbraw/zinc/25/05/18/573250518.db2.gz IOGIOXTXKREUSL-QMMMGPOBSA-N 0 2 196.250 1.940 10 0 ADAELN CC(C)[C@@H](CO)c1n[nH]c(=S)o1 259058057 573258388 /nfs/dbraw/zinc/25/83/88/573258388.db2.gz AQIJDTZVABPIFD-RXMQYKEDSA-N 0 2 188.252 1.090 10 0 ADAELN N#CNC(=O)c1cc(Cl)ccc1O 86085148 573259227 /nfs/dbraw/zinc/25/92/27/573259227.db2.gz NLGQJARZLKCXBO-UHFFFAOYSA-N 0 2 196.593 1.256 10 0 ADAELN CC(C)[C@H](CO)c1n[nH]c(=S)o1 259058061 573258869 /nfs/dbraw/zinc/25/88/69/573258869.db2.gz AQIJDTZVABPIFD-YFKPBYRVSA-N 0 2 188.252 1.090 10 0 ADAELN CCc1[nH]n(C(C)C)c(=O)c1CO 257982668 573262415 /nfs/dbraw/zinc/26/24/15/573262415.db2.gz OWLLLFDQFVHRGH-UHFFFAOYSA-N 0 2 184.239 1.224 10 0 ADAELN Cc1nc2cc[nH]n2c(=O)c1C(C)C 105373871 573262505 /nfs/dbraw/zinc/26/25/05/573262505.db2.gz QPVKSCYDSTUMCA-UHFFFAOYSA-N 0 2 191.234 1.867 10 0 ADAELN CNc1cc(C)cc(C(=O)[O-])[nH+]1 238326844 573262814 /nfs/dbraw/zinc/26/28/14/573262814.db2.gz KTGNHHOCMRDYIT-UHFFFAOYSA-N 0 2 166.180 1.130 10 0 ADAELN COCc1cc(=O)n(C2CCCC2)[nH]1 116396924 573278022 /nfs/dbraw/zinc/27/80/22/573278022.db2.gz XWWDRMHOYBVEEK-UHFFFAOYSA-N 0 2 196.250 1.850 10 0 ADAELN CCCN1N=C(C)CC1=O 116396863 573278038 /nfs/dbraw/zinc/27/80/38/573278038.db2.gz XCHRESXWGWNHSI-UHFFFAOYSA-N 0 2 140.186 1.307 10 0 ADAELN CCC1=NN(CC(C)C)C(=O)C1 116396672 573277325 /nfs/dbraw/zinc/27/73/25/573277325.db2.gz DGFPPKYERVHNOL-UHFFFAOYSA-N 0 2 168.240 1.807 10 0 ADAELN CCn1[nH]c2c(c1=O)CCCC2 116396828 573277549 /nfs/dbraw/zinc/27/75/49/573277549.db2.gz XVHXKEPBSZVURY-UHFFFAOYSA-N 0 2 166.224 1.487 10 0 ADAELN COC(=O)c1c(N)cccc1S 238331010 573277633 /nfs/dbraw/zinc/27/76/33/573277633.db2.gz NAHVEPMLMQJTDZ-UHFFFAOYSA-N 0 2 183.232 1.344 10 0 ADAELN CCC1=NN([C@@H]2CCC[C@@H]2O)C(=O)C1 116397326 573277667 /nfs/dbraw/zinc/27/76/67/573277667.db2.gz HZDQDRVKDXNWIW-BDAKNGLRSA-N 0 2 196.250 1.237 10 0 ADAELN CCCn1[nH]c2c(c1=O)CCCC2 116396888 573277715 /nfs/dbraw/zinc/27/77/15/573277715.db2.gz ZOLQNLWGHYEKPP-UHFFFAOYSA-N 0 2 180.251 1.878 10 0 ADAELN CO[C@@H](C)CCn1c[nH+]c(C(=O)[O-])c1 308546591 573312131 /nfs/dbraw/zinc/31/21/31/573312131.db2.gz OZSYBVALIMCEFR-ZETCQYMHSA-N 0 2 198.222 1.006 10 0 ADAELN O=C([O-])C[C@@H]1CCCc2[nH+]c[nH]c21 74303961 573313148 /nfs/dbraw/zinc/31/31/48/573313148.db2.gz GGTSZSIKYCSVFW-LURJTMIESA-N 0 2 180.207 1.304 10 0 ADAELN CCCc1cc[nH+]cc1C(=O)[O-] 74339530 573323077 /nfs/dbraw/zinc/32/30/77/573323077.db2.gz JZCFSNRFOWRNIC-UHFFFAOYSA-N 0 2 165.192 1.732 10 0 ADAELN CCc1c(C)c[nH+]cc1C(=O)[O-] 107120479 573356575 /nfs/dbraw/zinc/35/65/75/573356575.db2.gz MZIIYUIRDXHKMT-UHFFFAOYSA-N 0 2 165.192 1.651 10 0 ADAELN COc1cc(C(=O)[O-])[nH+]cc1C1CC1 238361937 573363441 /nfs/dbraw/zinc/36/34/41/573363441.db2.gz AMXKKQIPJVCORY-UHFFFAOYSA-N 0 2 193.202 1.666 10 0 ADAELN COc1cc(O)c(C)cc1S 238390336 573422157 /nfs/dbraw/zinc/42/21/57/573422157.db2.gz DPFBYSCXGUCOMC-UHFFFAOYSA-N 0 2 170.233 1.998 10 0 ADAELN Cc1cn(C2CC2)c(C(=O)[O-])[nH+]1 107221771 573426556 /nfs/dbraw/zinc/42/65/56/573426556.db2.gz DPBMCKIBLLUORC-UHFFFAOYSA-N 0 2 166.180 1.225 10 0 ADAELN COc1ccc(S)c(C)c1O 238393201 573430182 /nfs/dbraw/zinc/43/01/82/573430182.db2.gz GFWCDKOYPBIEMB-UHFFFAOYSA-N 0 2 170.233 1.998 10 0 ADAELN COc1cc(O)c(N=O)c(O)c1N=O 238392349 573430379 /nfs/dbraw/zinc/43/03/79/573430379.db2.gz GUCZCUFFZWKHDF-UHFFFAOYSA-N 0 2 198.134 1.902 10 0 ADAELN CC(C)n1c(C(=O)[O-])[nH+]c2c1CCC2 107235103 573441976 /nfs/dbraw/zinc/44/19/76/573441976.db2.gz OAYJNKIBMJLRAY-UHFFFAOYSA-N 0 2 194.234 1.651 10 0 ADAELN C[N@@H+]1CCC[C@@H]1C(F)(F)CC(=O)[O-] 107282082 573472313 /nfs/dbraw/zinc/47/23/13/573472313.db2.gz MAFCBZUZHIARRP-ZCFIWIBFSA-N 0 2 193.193 1.191 10 0 ADAELN C[N@H+]1CCC[C@@H]1C(F)(F)CC(=O)[O-] 107282082 573472318 /nfs/dbraw/zinc/47/23/18/573472318.db2.gz MAFCBZUZHIARRP-ZCFIWIBFSA-N 0 2 193.193 1.191 10 0 ADAELN Cc1[nH]c(CC(=O)[O-])[nH+]c1CC(C)C 257819601 573480816 /nfs/dbraw/zinc/48/08/16/573480816.db2.gz FMNYWIQRUWUVIM-UHFFFAOYSA-N 0 2 196.250 1.544 10 0 ADAELN Cc1[nH+]c(CC(=O)[O-])[nH]c1CC(C)C 257819601 573480821 /nfs/dbraw/zinc/48/08/21/573480821.db2.gz FMNYWIQRUWUVIM-UHFFFAOYSA-N 0 2 196.250 1.544 10 0 ADAELN CO[C@H]([NH3+])c1ccc2[nH+]c(C)[nH]c2c1 259466496 573480919 /nfs/dbraw/zinc/48/09/19/573480919.db2.gz OYYJNZBIYTTYPT-JTQLQIEISA-N 0 2 191.234 1.475 10 0 ADAELN CCc1[nH]c(CC(=O)[O-])[nH+]c1CC 257819472 573480944 /nfs/dbraw/zinc/48/09/44/573480944.db2.gz FHBHEUBTQZUUOY-UHFFFAOYSA-N 0 2 182.223 1.162 10 0 ADAELN COc1cc(C)c(N)c(S)c1 83400759 573483614 /nfs/dbraw/zinc/48/36/14/573483614.db2.gz ZQAJYUVTPDSRST-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN O=C1C=NN([C@@H]2CCCSC2)C1 258050155 573503413 /nfs/dbraw/zinc/50/34/13/573503413.db2.gz UKBWLDFHEXBRNU-SSDOTTSWSA-N 0 2 184.264 1.657 10 0 ADAELN O=C1C=NN([C@H]2CCCSC2)C1 258050157 573506796 /nfs/dbraw/zinc/50/67/96/573506796.db2.gz UKBWLDFHEXBRNU-ZETCQYMHSA-N 0 2 184.264 1.657 10 0 ADAELN CCN1N=CC(=O)C1Br 258731554 573521577 /nfs/dbraw/zinc/52/15/77/573521577.db2.gz VTFFQWGKWMPBAI-UHFFFAOYSA-N 0 2 191.028 1.371 10 0 ADAELN COc1c(N)cccc1S 238426192 573526995 /nfs/dbraw/zinc/52/69/95/573526995.db2.gz QKRPBUIOUCZEGR-UHFFFAOYSA-N 0 2 155.222 1.566 10 0 ADAELN C[C@@H](C(=O)[O-])c1[nH]cc(C2CCC2)[nH+]1 259117892 573542064 /nfs/dbraw/zinc/54/20/64/573542064.db2.gz PQSYAMROUYYKEK-ZCFIWIBFSA-N 0 2 194.234 1.865 10 0 ADAELN C[C@H](C(=O)[O-])c1[nH]cc(C2CCC2)[nH+]1 259117890 573544263 /nfs/dbraw/zinc/54/42/63/573544263.db2.gz PQSYAMROUYYKEK-LURJTMIESA-N 0 2 194.234 1.865 10 0 ADAELN Cc1[nH]c(C(C)(C)C(=O)[O-])[nH+]c1C 258767792 573544838 /nfs/dbraw/zinc/54/48/38/573544838.db2.gz SVPBXSKJSAFFKO-UHFFFAOYSA-N 0 2 182.223 1.389 10 0 ADAELN Cc1[nH]c(C2(C(=O)[O-])CCC2)c[nH+]1 82396638 573597042 /nfs/dbraw/zinc/59/70/42/573597042.db2.gz JHSWDLLXBCPIQZ-UHFFFAOYSA-N 0 2 180.207 1.224 10 0 ADAELN O=Cc1cc2oc(=O)sc2cc1O 258070484 573622022 /nfs/dbraw/zinc/62/20/22/573622022.db2.gz ULMMISGUORKOOF-UHFFFAOYSA-N 0 2 196.183 1.373 10 0 ADAELN CCn1ncc(O)c1[C@H]1CCCCO1 257837951 573622131 /nfs/dbraw/zinc/62/21/31/573622131.db2.gz LFAHULJHDPBNOA-SECBINFHSA-N 0 2 196.250 1.850 10 0 ADAELN C[C@@H]1CC=CC[C@@H]1[C@@H]1OC(=O)NC1=O 148191945 573625408 /nfs/dbraw/zinc/62/54/08/573625408.db2.gz LYDKISUHLMQEHT-CSMHCCOUSA-N 0 2 195.218 1.224 10 0 ADAELN Cc1c(C(=O)[O-])[nH+]c2c(O)cccn12 259534106 573627417 /nfs/dbraw/zinc/62/74/17/573627417.db2.gz URDPJONXEHNJDG-UHFFFAOYSA-N 0 2 192.174 1.047 10 0 ADAELN C[C@]1([C@@H]2OC(=O)NC2=O)CC=CCC1 148157203 573628342 /nfs/dbraw/zinc/62/83/42/573628342.db2.gz FLEOVXQWFNBGEA-XCBNKYQSSA-N 0 2 195.218 1.368 10 0 ADAELN CC1(C)CCC(c2n[nH]c(=O)[nH]2)CC1 83778944 573628377 /nfs/dbraw/zinc/62/83/77/573628377.db2.gz DCIKPUOETOSPDP-UHFFFAOYSA-N 0 2 195.266 1.782 10 0 ADAELN O=c1[nH]nc(C2CCCCCC2)[nH]1 83780073 573630364 /nfs/dbraw/zinc/63/03/64/573630364.db2.gz PSJXQBLGLQOYFQ-UHFFFAOYSA-N 0 2 181.239 1.536 10 0 ADAELN CC[C@@H]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 83791172 573631975 /nfs/dbraw/zinc/63/19/75/573631975.db2.gz IHNNHMIPJXKVQR-HTQZYQBOSA-N 0 2 195.266 1.782 10 0 ADAELN C[C@@H]1CC[C@H](c2n[nH]c(=O)[nH]2)C1 83791176 573634792 /nfs/dbraw/zinc/63/47/92/573634792.db2.gz KCVOIEAMAHONTL-RITPCOANSA-N 0 2 167.212 1.002 10 0 ADAELN CC[C@H]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 83791174 573634890 /nfs/dbraw/zinc/63/48/90/573634890.db2.gz IHNNHMIPJXKVQR-JGVFFNPUSA-N 0 2 195.266 1.782 10 0 ADAELN CC[C@@H]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 83791167 573635053 /nfs/dbraw/zinc/63/50/53/573635053.db2.gz IHNNHMIPJXKVQR-SFYZADRCSA-N 0 2 195.266 1.782 10 0 ADAELN CC[N@@H+](C)[C@H](c1ccco1)[C@@H](C)[NH3+] 43334693 573649166 /nfs/dbraw/zinc/64/91/66/573649166.db2.gz BZADBMIMWNSBCF-SCZZXKLOSA-N 0 2 182.267 1.620 10 0 ADAELN O=C([O-])c1[nH]cc([C@H]2CCCOC2)[nH+]1 257840674 573651510 /nfs/dbraw/zinc/65/15/10/573651510.db2.gz BOLTZYNLCULFIC-LURJTMIESA-N 0 2 196.206 1.002 10 0 ADAELN C[NH2+]Cc1c[nH+]c([C@H]2C[C@H]2C)[nH]1 83810688 573654770 /nfs/dbraw/zinc/65/47/70/573654770.db2.gz JGZQBGLECAFLNS-SVRRBLITSA-N 0 2 165.240 1.253 10 0 ADAELN C[NH2+]Cc1c[nH+]c([C@H]2C[C@@H]2C)[nH]1 83810689 573654993 /nfs/dbraw/zinc/65/49/93/573654993.db2.gz JGZQBGLECAFLNS-XPUUQOCRSA-N 0 2 165.240 1.253 10 0 ADAELN C[C@H]1C[C@H]1c1[nH]cc(C(=O)[O-])[nH+]1 83810307 573657352 /nfs/dbraw/zinc/65/73/52/573657352.db2.gz WMCQLGPXHGFFRD-CRCLSJGQSA-N 0 2 166.180 1.231 10 0 ADAELN C[NH2+]Cc1c[nH+]c([C@@H]2C[C@@H]2C)[nH]1 83810691 573657562 /nfs/dbraw/zinc/65/75/62/573657562.db2.gz JGZQBGLECAFLNS-POYBYMJQSA-N 0 2 165.240 1.253 10 0 ADAELN O=C([O-])c1[nH]cc([C@@H]2CCSC2)[nH+]1 258083230 573658614 /nfs/dbraw/zinc/65/86/14/573658614.db2.gz MOFMQZQTTRDXLV-RXMQYKEDSA-N 0 2 198.247 1.328 10 0 ADAELN C[C@H](O)[C@@H](O)c1ccc(S)cc1 238472645 573658841 /nfs/dbraw/zinc/65/88/41/573658841.db2.gz PDVDZQJWFPYXSE-IMTBSYHQSA-N 0 2 184.260 1.390 10 0 ADAELN Cc1cc(O)c(S)cc1O 238472741 573659301 /nfs/dbraw/zinc/65/93/01/573659301.db2.gz OYLGRBGFAVGHSB-UHFFFAOYSA-N 0 2 156.206 1.695 10 0 ADAELN CO[C@H](O)/C=C\c1ccccc1S 393546538 573659596 /nfs/dbraw/zinc/65/95/96/573659596.db2.gz LFOLUWSGMPMXLN-GFVADAIESA-N 0 2 196.271 1.953 10 0 ADAELN CCc1[nH+]c(C[C@@H](C)C(=O)[O-])[nH]c1C 258509809 573665284 /nfs/dbraw/zinc/66/52/84/573665284.db2.gz FUQNJYYVHOBBPO-ZCFIWIBFSA-N 0 2 196.250 1.544 10 0 ADAELN CCc1[nH]c(C[C@@H](C)C(=O)[O-])[nH+]c1C 258509809 573665289 /nfs/dbraw/zinc/66/52/89/573665289.db2.gz FUQNJYYVHOBBPO-ZCFIWIBFSA-N 0 2 196.250 1.544 10 0 ADAELN CCc1[nH+]c(C[C@H](C)C(=O)[O-])[nH]c1C 258509807 573668331 /nfs/dbraw/zinc/66/83/31/573668331.db2.gz FUQNJYYVHOBBPO-LURJTMIESA-N 0 2 196.250 1.544 10 0 ADAELN CCc1[nH]c(C[C@H](C)C(=O)[O-])[nH+]c1C 258509807 573668337 /nfs/dbraw/zinc/66/83/37/573668337.db2.gz FUQNJYYVHOBBPO-LURJTMIESA-N 0 2 196.250 1.544 10 0 ADAELN Cc1cc(O)c(C=O)c(C)c1C=O 238468759 573678722 /nfs/dbraw/zinc/67/87/22/573678722.db2.gz MKMLTPUKJVAQTL-UHFFFAOYSA-N 0 2 178.187 1.634 10 0 ADAELN CCn1[nH]c(C(C)(C)C)c(CO)c1=O 258079951 573679189 /nfs/dbraw/zinc/67/91/89/573679189.db2.gz WPAMBFNXEGXCFY-UHFFFAOYSA-N 0 2 198.266 1.398 10 0 ADAELN C[NH2+]C[N@H+](C)CCC1CCC1 258881512 573693192 /nfs/dbraw/zinc/69/31/92/573693192.db2.gz MALLWJGEQPIQBV-UHFFFAOYSA-N 0 2 156.273 1.285 10 0 ADAELN Cc1cc(O)cc2occc(=O)c12 238481516 573696202 /nfs/dbraw/zinc/69/62/02/573696202.db2.gz HQFWSAVXWCVSPJ-UHFFFAOYSA-N 0 2 176.171 1.807 10 0 ADAELN CCc1[nH+]c2c(n1C)CC[C@H]2C(=O)[O-] 108251734 573703045 /nfs/dbraw/zinc/70/30/45/573703045.db2.gz OWLHLPBCDKPGBW-ZCFIWIBFSA-N 0 2 194.234 1.097 10 0 ADAELN CCn1c([C@H](C)[NH3+])c[nH+]c1C 108252693 573702517 /nfs/dbraw/zinc/70/25/17/573702517.db2.gz NEUZASPWODTASZ-LURJTMIESA-N 0 2 153.229 1.231 10 0 ADAELN Cn1c(C[NH3+])c[nH+]c1C1CCCCC1 108252635 573702537 /nfs/dbraw/zinc/70/25/37/573702537.db2.gz BFTFZCHWSUARBR-UHFFFAOYSA-N 0 2 193.294 1.927 10 0 ADAELN CCCc1[nH]c2c([nH+]1)[C@H](C(=O)[O-])CC2 108251255 573702724 /nfs/dbraw/zinc/70/27/24/573702724.db2.gz VCJRCQCHUHZKES-ZCFIWIBFSA-N 0 2 194.234 1.477 10 0 ADAELN CCCc1[nH]c2c([nH+]1)CC[C@H]2C(=O)[O-] 108251255 573702731 /nfs/dbraw/zinc/70/27/31/573702731.db2.gz VCJRCQCHUHZKES-ZCFIWIBFSA-N 0 2 194.234 1.477 10 0 ADAELN CCc1[nH]c2c([nH+]1)[C@H](C(=O)[O-])CCC2 108251491 573702890 /nfs/dbraw/zinc/70/28/90/573702890.db2.gz YHSYFKCBSZXAMV-ZCFIWIBFSA-N 0 2 194.234 1.477 10 0 ADAELN CCn1c([C@H](C)[NH3+])c[nH+]c1C1CC1 108252948 573703839 /nfs/dbraw/zinc/70/38/39/573703839.db2.gz JRWMEUQQFNVYTC-ZETCQYMHSA-N 0 2 179.267 1.800 10 0 ADAELN Cc1c(C(=O)[O-])[nH+]c(C2CC2)n1C 108251181 573704051 /nfs/dbraw/zinc/70/40/51/573704051.db2.gz PVMKXRVEIYFCHH-UHFFFAOYSA-N 0 2 180.207 1.304 10 0 ADAELN Cc1c[nH+]c(C(=O)[O-])c(C)c1C 108264820 573710728 /nfs/dbraw/zinc/71/07/28/573710728.db2.gz QHXGOFCORCQRLR-UHFFFAOYSA-N 0 2 165.192 1.705 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])cn1C1CC1 108264943 573710963 /nfs/dbraw/zinc/71/09/63/573710963.db2.gz WHVXASKGGAAATB-UHFFFAOYSA-N 0 2 166.180 1.225 10 0 ADAELN C[C@H](CC(=O)[O-])c1ccc(N)[nH+]c1 75855399 573713555 /nfs/dbraw/zinc/71/35/55/573713555.db2.gz LAHCQTVDLHSMTR-ZCFIWIBFSA-N 0 2 180.207 1.242 10 0 ADAELN O=C1CNC(CC(F)(F)F)=N1 236556004 573713658 /nfs/dbraw/zinc/71/36/58/573713658.db2.gz XPEZYZFPSJYDHB-UHFFFAOYSA-N 0 2 166.102 1.220 10 0 ADAELN Cc1cc2c(=O)[nH]c(=S)[nH]c2o1 238494546 573719084 /nfs/dbraw/zinc/71/90/84/573719084.db2.gz WWLULVHEDMQSMP-UHFFFAOYSA-N 0 2 182.204 1.113 10 0 ADAELN O=C1CNC(c2cccc(O)c2)=N1 236573495 573719173 /nfs/dbraw/zinc/71/91/73/573719173.db2.gz VFAVUTARJPRFSC-UHFFFAOYSA-N 0 2 176.175 1.488 10 0 ADAELN O=C1CNC(c2ccc(Cl)cn2)=N1 236575807 573719409 /nfs/dbraw/zinc/71/94/09/573719409.db2.gz WEUKIONNWIHTDO-UHFFFAOYSA-N 0 2 195.609 1.831 10 0 ADAELN O=C1CNC(C[C@@H]2CCCCO2)=N1 236574795 573720869 /nfs/dbraw/zinc/72/08/69/573720869.db2.gz HCYRPGOEQCFKGE-ZETCQYMHSA-N 0 2 182.223 1.227 10 0 ADAELN CC(C)Cc1[nH+]cc(C(=O)[O-])cc1N 257851847 573728246 /nfs/dbraw/zinc/72/82/46/573728246.db2.gz PBBNDLTVGHQWFB-UHFFFAOYSA-N 0 2 194.234 1.561 10 0 ADAELN Cc1cc(C)c([C@H]([NH3+])C2CC2)c(N)[nH+]1 238487267 573730393 /nfs/dbraw/zinc/73/03/93/573730393.db2.gz XDLVRAQQHGHTSB-SNVBAGLBSA-N 0 2 191.278 1.690 10 0 ADAELN Cc1ccc(F)n2cc(C(=O)[O-])[nH+]c12 238500020 573738440 /nfs/dbraw/zinc/73/84/40/573738440.db2.gz YXISAIXRFSMGDW-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN Oc1cnn([C@@H]2CCCS2)c1 257873060 573745386 /nfs/dbraw/zinc/74/53/86/573745386.db2.gz DILWNWOODGUUED-ZETCQYMHSA-N 0 2 170.237 1.614 10 0 ADAELN O=C1C=NN([C@@H]2CCCS2)C1 257873060 573745390 /nfs/dbraw/zinc/74/53/90/573745390.db2.gz DILWNWOODGUUED-ZETCQYMHSA-N 0 2 170.237 1.614 10 0 ADAELN Oc1cnn([C@H]2CCCS2)c1 257873057 573747315 /nfs/dbraw/zinc/74/73/15/573747315.db2.gz DILWNWOODGUUED-SSDOTTSWSA-N 0 2 170.237 1.614 10 0 ADAELN O=C1C=NN([C@H]2CCCS2)C1 257873057 573747320 /nfs/dbraw/zinc/74/73/20/573747320.db2.gz DILWNWOODGUUED-SSDOTTSWSA-N 0 2 170.237 1.614 10 0 ADAELN CCCCCn1c[nH+]c(CC(=O)[O-])c1 98123819 573753827 /nfs/dbraw/zinc/75/38/27/573753827.db2.gz QFCOULXAFCWZRU-UHFFFAOYSA-N 0 2 196.250 1.700 10 0 ADAELN C[N@@H+](C[NH3+])C1CCCCC1 258913492 573760544 /nfs/dbraw/zinc/76/05/44/573760544.db2.gz PNQLHFHIYXRJAA-UHFFFAOYSA-N 0 2 142.246 1.167 10 0 ADAELN Cc1[nH]c2c([nH+]1)C[C@H](CC(=O)[O-])CC2 76089209 573760551 /nfs/dbraw/zinc/76/05/51/573760551.db2.gz GDCVDIMGFKMUSI-SSDOTTSWSA-N 0 2 194.234 1.298 10 0 ADAELN O=c1cc(C(F)(F)F)nc(Cl)[nH]1 108345718 573770621 /nfs/dbraw/zinc/77/06/21/573770621.db2.gz DVCJEUZBCZMOCJ-UHFFFAOYSA-N 0 2 198.531 1.854 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])cc2c1CCCC2 238508936 573771007 /nfs/dbraw/zinc/77/10/07/573771007.db2.gz TXMJABZHFSNSCS-UHFFFAOYSA-N 0 2 191.230 1.967 10 0 ADAELN CCc1[nH]c(C(=O)[O-])[nH+]c1C(C)(C)C 257874353 573772977 /nfs/dbraw/zinc/77/29/77/573772977.db2.gz UEWPEZMURTYCGS-UHFFFAOYSA-N 0 2 196.250 1.968 10 0 ADAELN CCc1[nH+]c(C(=O)[O-])[nH]c1C(C)(C)C 257874353 573772981 /nfs/dbraw/zinc/77/29/81/573772981.db2.gz UEWPEZMURTYCGS-UHFFFAOYSA-N 0 2 196.250 1.968 10 0 ADAELN FC(F)(F)CCc1n[nH]c(=S)o1 84123863 573773201 /nfs/dbraw/zinc/77/32/01/573773201.db2.gz KUFLNEQTXZPZFS-UHFFFAOYSA-N 0 2 198.169 1.853 10 0 ADAELN O=c1[nH]nc(CCC(F)(F)F)o1 84124930 573776352 /nfs/dbraw/zinc/77/63/52/573776352.db2.gz BEIWRHIAEXUKLC-UHFFFAOYSA-N 0 2 182.101 1.270 10 0 ADAELN CC(C)(C)[C@]1(O)CSC(=S)N1 238108546 573776922 /nfs/dbraw/zinc/77/69/22/573776922.db2.gz YMLDIFZVCAKTBR-SSDOTTSWSA-N 0 2 191.321 1.342 10 0 ADAELN Cc1cc(S)c(O)cc1O 238503969 573783000 /nfs/dbraw/zinc/78/30/00/573783000.db2.gz DJKBKVMFYKHKEI-UHFFFAOYSA-N 0 2 156.206 1.695 10 0 ADAELN CC(C)c1cc(=O)n2[nH]ccc2n1 100311930 573792195 /nfs/dbraw/zinc/79/21/95/573792195.db2.gz SNNSOMAAJPOABY-UHFFFAOYSA-N 0 2 177.207 1.558 10 0 ADAELN C[C@H]1C[C@@](C)(O)NC(=S)S1 238514632 573799400 /nfs/dbraw/zinc/79/94/00/573799400.db2.gz CFACVGGUXZOFGH-UJURSFKZSA-N 0 2 177.294 1.095 10 0 ADAELN C[C@H](C(=O)[O-])c1[nH]cc(C(C)(C)C)[nH+]1 107237119 573799582 /nfs/dbraw/zinc/79/95/82/573799582.db2.gz QEWMTGYZORJRAK-LURJTMIESA-N 0 2 196.250 1.895 10 0 ADAELN CCn1c[nH+]cc1/C=C(\C)C(=O)[O-] 211835614 573800842 /nfs/dbraw/zinc/80/08/42/573800842.db2.gz GWNUWVGISTXPKQ-QPJJXVBHSA-N 0 2 180.207 1.391 10 0 ADAELN CC(C)C[C@@H]([NH2+]CC(F)F)C(=O)[O-] 43443502 573802826 /nfs/dbraw/zinc/80/28/26/573802826.db2.gz SYGOLPNUBXSJCW-ZCFIWIBFSA-N 0 2 195.209 1.340 10 0 ADAELN O=c1[nH][nH]c(O)c1C1CCCC1 258952793 573802326 /nfs/dbraw/zinc/80/23/26/573802326.db2.gz ZCJLYNDGTLRZCT-UHFFFAOYSA-N 0 2 168.196 1.479 10 0 ADAELN CCc1c[nH]c([C@@H](C(=O)[O-])C(C)C)[nH+]1 259200904 573812179 /nfs/dbraw/zinc/81/21/79/573812179.db2.gz XMVMZHQYBJIJHQ-QMMMGPOBSA-N 0 2 196.250 1.796 10 0 ADAELN CC(C)(C)S(=O)(=O)C(Cl)=CO 238123465 573812188 /nfs/dbraw/zinc/81/21/88/573812188.db2.gz AJOZEGGSIIDVQI-SNAWJCMRSA-N 0 2 198.671 1.795 10 0 ADAELN CC(C)(C)c1cc2[nH]ccc(=O)n2n1 238135763 573819523 /nfs/dbraw/zinc/81/95/23/573819523.db2.gz MHDKXRIJMZOBMV-UHFFFAOYSA-N 0 2 191.234 1.320 10 0 ADAELN CC(C)(C)c1cc2nccc(=O)n2[nH]1 238135763 573819528 /nfs/dbraw/zinc/81/95/28/573819528.db2.gz MHDKXRIJMZOBMV-UHFFFAOYSA-N 0 2 191.234 1.320 10 0 ADAELN C=Cc1ccc([C@@H]2CNCC[NH2+]2)cc1 238134894 573818970 /nfs/dbraw/zinc/81/89/70/573818970.db2.gz ASEHGMXLWLDTKM-LBPRGKRZSA-N 0 2 188.274 1.564 10 0 ADAELN O=c1c2c([nH]n1C1CC1)CCSC2 257885389 573819174 /nfs/dbraw/zinc/81/91/74/573819174.db2.gz WFEBLPGGGCQUHC-UHFFFAOYSA-N 0 2 196.275 1.713 10 0 ADAELN CC(C)(C)c1coc([C@H]([NH3+])C(=O)[O-])n1 258147289 573820990 /nfs/dbraw/zinc/82/09/90/573820990.db2.gz RQVFLZVRKBXOHU-LURJTMIESA-N 0 2 198.222 1.057 10 0 ADAELN O=c1c2c([nH]n1C1CCCC1)COC2 257884536 573827708 /nfs/dbraw/zinc/82/77/08/573827708.db2.gz VZBLJBLBLYPTMH-UHFFFAOYSA-N 0 2 194.234 1.734 10 0 ADAELN Cc1[nH+]c(CO)c(C(=O)[O-])c(C)c1C 238526867 573829500 /nfs/dbraw/zinc/82/95/00/573829500.db2.gz YNGLSYTZKQRZSX-UHFFFAOYSA-N 0 2 195.218 1.197 10 0 ADAELN COc1cc(O)c(C=O)cc1C#N 259622991 573835172 /nfs/dbraw/zinc/83/51/72/573835172.db2.gz FJTMVRQDUIIOHO-UHFFFAOYSA-N 0 2 177.159 1.085 10 0 ADAELN C[C@@]1(c2nc(=S)o[nH]2)CCCO1 87229342 573841653 /nfs/dbraw/zinc/84/16/53/573841653.db2.gz GDHRHRRMBNJQDA-ZETCQYMHSA-N 0 2 186.236 1.384 10 0 ADAELN CC(C)c1ccc(O)c(C(=O)[O-])[nH+]1 238157873 573840002 /nfs/dbraw/zinc/84/00/02/573840002.db2.gz IWGFGQVIQLMLPU-UHFFFAOYSA-N 0 2 181.191 1.609 10 0 ADAELN Cc1c(C(=O)[O-])[nH+]c2n1CCCC2 238536347 573844469 /nfs/dbraw/zinc/84/44/69/573844469.db2.gz WJPIWHJCHZHJIO-UHFFFAOYSA-N 0 2 180.207 1.226 10 0 ADAELN CCCc1c[nH]c([C@@H](C)C(=O)[O-])[nH+]1 259211553 573849585 /nfs/dbraw/zinc/84/95/85/573849585.db2.gz YLUMYCRMSZXKPF-ZCFIWIBFSA-N 0 2 182.223 1.550 10 0 ADAELN CCCc1c[nH]c([C@H](C)C(=O)[O-])[nH+]1 259211552 573848981 /nfs/dbraw/zinc/84/89/81/573848981.db2.gz YLUMYCRMSZXKPF-LURJTMIESA-N 0 2 182.223 1.550 10 0 ADAELN Cc1c(O)ccc(S)c1O 238539809 573852925 /nfs/dbraw/zinc/85/29/25/573852925.db2.gz SNVVHZHVZRUMGO-UHFFFAOYSA-N 0 2 156.206 1.695 10 0 ADAELN Cn1c(S)c(C=O)c2ccncc21 238539124 573853275 /nfs/dbraw/zinc/85/32/75/573853275.db2.gz XSNKGCQNKPMIPX-UHFFFAOYSA-N 0 2 192.243 1.675 10 0 ADAELN Cc1cc(F)c2c[nH+]c(C(=O)[O-])n2c1 238542285 573855080 /nfs/dbraw/zinc/85/50/80/573855080.db2.gz DTDSHJIOGWCUNL-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN O=c1[nH]nc(-c2ccc(Cl)nc2)o1 258157780 573856584 /nfs/dbraw/zinc/85/65/84/573856584.db2.gz SPBZLCXSOHKCHG-UHFFFAOYSA-N 0 2 197.581 1.078 10 0 ADAELN CC(C)Oc1cc2nn[nH]c2cc1F 238168788 573858275 /nfs/dbraw/zinc/85/82/75/573858275.db2.gz PQXNURRVEHRLKC-UHFFFAOYSA-N 0 2 195.197 1.884 10 0 ADAELN Fc1cc2[nH]nnc2cc1OC1CC1 238547012 573861212 /nfs/dbraw/zinc/86/12/12/573861212.db2.gz SPQUIFMEGIWLBF-UHFFFAOYSA-N 0 2 193.181 1.638 10 0 ADAELN Cc1c(C=O)cc(C=O)c(O)c1C 238541325 573871736 /nfs/dbraw/zinc/87/17/36/573871736.db2.gz OWRGRMWYXCINOG-UHFFFAOYSA-N 0 2 178.187 1.634 10 0 ADAELN c1cnc(Nc2ncco2)cn1 238541221 573871829 /nfs/dbraw/zinc/87/18/29/573871829.db2.gz PZXOCLCKOHLJLM-UHFFFAOYSA-N 0 2 162.152 1.208 10 0 ADAELN Cc1ccc([C@H]2CC[NH2+]C[C@@H]2F)c[nH+]1 238541077 573872445 /nfs/dbraw/zinc/87/24/45/573872445.db2.gz QGCRSPZMOQMAFG-MNOVXSKESA-N 0 2 194.253 1.805 10 0 ADAELN C[N@@H+]1CC[C@@]([NH3+])(c2ccc(F)cc2)C1 84355641 573873827 /nfs/dbraw/zinc/87/38/27/573873827.db2.gz JCYQGURRJZEWAN-NSHDSACASA-N 0 2 194.253 1.315 10 0 ADAELN C[N@@H+]1CC[C@]([NH3+])(c2ccc(F)cc2)C1 84355638 573875602 /nfs/dbraw/zinc/87/56/02/573875602.db2.gz JCYQGURRJZEWAN-LLVKDONJSA-N 0 2 194.253 1.315 10 0 ADAELN Cc1cn2c(C)[nH+]c(C(=O)[O-])c2o1 238553149 573880897 /nfs/dbraw/zinc/88/08/97/573880897.db2.gz HSTYQUPBHFNLFV-UHFFFAOYSA-N 0 2 180.163 1.242 10 0 ADAELN Cc1cn2c(=S)[nH]c(=O)nc2s1 238552816 573880943 /nfs/dbraw/zinc/88/09/43/573880943.db2.gz STOOCRHFHJWAHW-UHFFFAOYSA-N 0 2 199.260 1.122 10 0 ADAELN CCc1c[nH]c([C@H](C)CC(=O)[O-])[nH+]1 259218646 573880954 /nfs/dbraw/zinc/88/09/54/573880954.db2.gz ZCLRUSIYJUDVSX-ZCFIWIBFSA-N 0 2 182.223 1.550 10 0 ADAELN Cc1nc(-c2ncc[nH]2)[nH]c(=O)c1F 87339174 573889703 /nfs/dbraw/zinc/88/97/03/573889703.db2.gz SKRTYFNAKZWDNC-UHFFFAOYSA-N 0 2 194.169 1.020 10 0 ADAELN CC(C)c1c[nH]c(C(C)(C)C(=O)[O-])[nH+]1 258989192 573895755 /nfs/dbraw/zinc/89/57/55/573895755.db2.gz AUFQMXPXNSODCC-UHFFFAOYSA-N 0 2 196.250 1.895 10 0 ADAELN CC(C)(C)c1c[nH]c(C=CC(=O)[O-])[nH+]1 258993249 573897924 /nfs/dbraw/zinc/89/79/24/573897924.db2.gz BENUADVKVQYKBI-SNAWJCMRSA-N 0 2 194.234 1.805 10 0 ADAELN CCCNc1nc(C)[nH+]cc1C(=O)[O-] 84455139 573901918 /nfs/dbraw/zinc/90/19/18/573901918.db2.gz AMODROHOOGIQSN-UHFFFAOYSA-N 0 2 195.222 1.305 10 0 ADAELN Cc1c(O)cccc1S 80691278 573906529 /nfs/dbraw/zinc/90/65/29/573906529.db2.gz CBNOPYJMGWUUPL-UHFFFAOYSA-N 0 2 140.207 1.989 10 0 ADAELN [NH3+][C@H]1CCC[N@@H+]2CCC[C@H]2C1(F)F 257896923 573908567 /nfs/dbraw/zinc/90/85/67/573908567.db2.gz YBPIWLQNEGFHDE-YUMQZZPRSA-N 0 2 190.237 1.207 10 0 ADAELN Cc1cnccc1C1=NC(=O)CN1 235793113 573909978 /nfs/dbraw/zinc/90/99/78/573909978.db2.gz PTKZABBPNWHRNF-UHFFFAOYSA-N 0 2 175.191 1.486 10 0 ADAELN [NH3+][C@@H]1CCC[N@@H+]2CCC[C@@H]2C1(F)F 257896917 573910394 /nfs/dbraw/zinc/91/03/94/573910394.db2.gz YBPIWLQNEGFHDE-HTQZYQBOSA-N 0 2 190.237 1.207 10 0 ADAELN CC[C@H](CC(=O)[O-])[N@H+](C)CC(F)F 123060509 573910828 /nfs/dbraw/zinc/91/08/28/573910828.db2.gz DYRGSUZNWRBMHW-ZCFIWIBFSA-N 0 2 195.209 1.437 10 0 ADAELN CC[C@H](CC(=O)[O-])[N@@H+](C)CC(F)F 123060509 573910834 /nfs/dbraw/zinc/91/08/34/573910834.db2.gz DYRGSUZNWRBMHW-ZCFIWIBFSA-N 0 2 195.209 1.437 10 0 ADAELN [NH3+][C@H]1CCC[N@@H+]2CCC[C@@H]2C1(F)F 257896919 573911206 /nfs/dbraw/zinc/91/12/06/573911206.db2.gz YBPIWLQNEGFHDE-JGVFFNPUSA-N 0 2 190.237 1.207 10 0 ADAELN CSC(=O)c1cccc(C(=O)[O-])[nH+]1 257897513 573913308 /nfs/dbraw/zinc/91/33/08/573913308.db2.gz JYYLBYYVMIUYAX-UHFFFAOYSA-N 0 2 197.215 1.283 10 0 ADAELN Cc1ccc(C(O)=CC(N)=O)cc1 80781589 573913332 /nfs/dbraw/zinc/91/33/32/573913332.db2.gz UMMLWDGQVLZOBH-UHFFFAOYSA-N 0 2 177.203 1.053 10 0 ADAELN CC(C)n1c[nH+]cc1/C=C/C(=O)[O-] 84818114 573918547 /nfs/dbraw/zinc/91/85/47/573918547.db2.gz AAZQIANJSITZSK-ONEGZZNKSA-N 0 2 180.207 1.562 10 0 ADAELN CCCNc1ccc(N)c(C(=O)[O-])[nH+]1 84887156 573922028 /nfs/dbraw/zinc/92/20/28/573922028.db2.gz MHYVHLYRJPXQET-UHFFFAOYSA-N 0 2 195.222 1.184 10 0 ADAELN CC[C@@H](C[C@H](C)O)[NH2+]Cc1c[nH+]c[nH]1 716863202 573936576 /nfs/dbraw/zinc/93/65/76/573936576.db2.gz MLLMIAZOQCQGEE-IUCAKERBSA-N 0 2 197.282 1.049 10 0 ADAELN O=C([O-])C[C@@H](c1[nH]cc[nH+]1)C1CCC1 259021602 573937056 /nfs/dbraw/zinc/93/70/56/573937056.db2.gz DBJPUEXENWOSBX-MRVPVSSYSA-N 0 2 194.234 1.768 10 0 ADAELN Nc1c(O)c2ccccc2oc1=O 103936477 573940277 /nfs/dbraw/zinc/94/02/77/573940277.db2.gz RBRHPGKHJQWCOP-UHFFFAOYSA-N 0 2 177.159 1.081 10 0 ADAELN CC1NC([C@@H]2CCCO2)=NC1=O 235833565 573942446 /nfs/dbraw/zinc/94/24/46/573942446.db2.gz FJWDTLGQFOUQCW-LURJTMIESA-N 0 2 168.196 1.275 10 0 ADAELN CC1NC(c2ccc(O)cc2)=NC1=O 235836422 573943250 /nfs/dbraw/zinc/94/32/50/573943250.db2.gz JQXWTHUNCGMRBV-UHFFFAOYSA-N 0 2 190.202 1.796 10 0 ADAELN CC1NC(C2(C)CC2)=NC1=O 235828798 573944743 /nfs/dbraw/zinc/94/47/43/573944743.db2.gz HEETWDCGSITRIL-UHFFFAOYSA-N 0 2 152.197 1.475 10 0 ADAELN CC1NC(C[C@@H]2CCCO2)=NC1=O 235831113 573944871 /nfs/dbraw/zinc/94/48/71/573944871.db2.gz BJVMKVZCDWPLSR-ZETCQYMHSA-N 0 2 182.223 1.145 10 0 ADAELN CC1NC([C@@H]2CCCS2)=NC1=O 235833640 573946061 /nfs/dbraw/zinc/94/60/61/573946061.db2.gz PDLBUGYEFTVAIM-LURJTMIESA-N 0 2 184.264 1.992 10 0 ADAELN CC1NC(c2cccc(O)c2)=NC1=O 235836796 573945543 /nfs/dbraw/zinc/94/55/43/573945543.db2.gz ZSOVZLVRRFYDAW-UHFFFAOYSA-N 0 2 190.202 1.796 10 0 ADAELN Cc1nc([C@H]2CCCO2)[nH]c(=O)c1F 85005195 573946023 /nfs/dbraw/zinc/94/60/23/573946023.db2.gz ROPUVCPQPZDQGU-ZCFIWIBFSA-N 0 2 198.197 1.069 10 0 ADAELN Cc1nc(-c2ccoc2)[nH]c(=O)c1F 85005219 573947477 /nfs/dbraw/zinc/94/74/77/573947477.db2.gz JREJIFZOYIARPN-UHFFFAOYSA-N 0 2 194.165 1.477 10 0 ADAELN Cc1nc(-c2ccco2)[nH]c(=O)c1F 85005251 573946839 /nfs/dbraw/zinc/94/68/39/573946839.db2.gz RXOZJOZEULGXTA-UHFFFAOYSA-N 0 2 194.165 1.477 10 0 ADAELN CCN(CC)c1nc(C)c(F)c(=O)[nH]1 85005105 573946867 /nfs/dbraw/zinc/94/68/67/573946867.db2.gz KRKNVVMODDSICZ-UHFFFAOYSA-N 0 2 199.229 1.064 10 0 ADAELN CC1NC(Cc2cccnc2)=NC1=O 235832232 573947182 /nfs/dbraw/zinc/94/71/82/573947182.db2.gz LTOOQNBPOVREKX-UHFFFAOYSA-N 0 2 189.218 1.410 10 0 ADAELN CC[C@H](C)Oc1ccc[nH+]c1C(=O)[O-] 42394091 573947183 /nfs/dbraw/zinc/94/71/83/573947183.db2.gz GCSGZKDNPLLTIZ-ZETCQYMHSA-N 0 2 195.218 1.957 10 0 ADAELN Oc1c[nH]nc1[C@@H]1CCCCO1 258522789 573947305 /nfs/dbraw/zinc/94/73/05/573947305.db2.gz MLFKWAUJZFLQSR-ZETCQYMHSA-N 0 2 168.196 1.357 10 0 ADAELN CC1NC([C@H]2CCCS2)=NC1=O 235834750 573951782 /nfs/dbraw/zinc/95/17/82/573951782.db2.gz PDLBUGYEFTVAIM-ZCFIWIBFSA-N 0 2 184.264 1.992 10 0 ADAELN CCCC[C@H](CC)[C@@H]1OC(=O)NC1=O 238207798 573951412 /nfs/dbraw/zinc/95/14/12/573951412.db2.gz SGTRDOPOQLFHGB-YUMQZZPRSA-N 0 2 199.250 1.838 10 0 ADAELN CC1NC(c2ccc(F)cn2)=NC1=O 235836172 573951558 /nfs/dbraw/zinc/95/15/58/573951558.db2.gz IXQQAXJAHPZLQU-UHFFFAOYSA-N 0 2 193.181 1.625 10 0 ADAELN CCCC[N@H+](C)Cc1c[nH+]c(C)[nH]1 308471498 573957393 /nfs/dbraw/zinc/95/73/93/573957393.db2.gz KQIVJNQIEIVCLA-UHFFFAOYSA-N 0 2 181.283 1.950 10 0 ADAELN CCCC[N@@H+](C)Cc1c[nH+]c(C)[nH]1 308471498 573957398 /nfs/dbraw/zinc/95/73/98/573957398.db2.gz KQIVJNQIEIVCLA-UHFFFAOYSA-N 0 2 181.283 1.950 10 0 ADAELN CC(C)c1cc(C(=O)[O-])[nH+]cc1O 238228083 573969973 /nfs/dbraw/zinc/96/99/73/573969973.db2.gz GAOSCNRWPWPIPN-UHFFFAOYSA-N 0 2 181.191 1.609 10 0 ADAELN O=C([O-])Cc1c[nH+]cn1C1CCCC1 104398930 573972525 /nfs/dbraw/zinc/97/25/25/573972525.db2.gz PBPVRESVUYYPMV-UHFFFAOYSA-N 0 2 194.234 1.625 10 0 ADAELN CC[C@H](C)n1cc[nH+]c1C(=O)[O-] 104400687 573975917 /nfs/dbraw/zinc/97/59/17/573975917.db2.gz UXKUKTPAIPSEHC-LURJTMIESA-N 0 2 168.196 1.552 10 0 ADAELN Cc1ccccc1C(=O)C[S@](C)=O 81918877 573977877 /nfs/dbraw/zinc/97/78/77/573977877.db2.gz FMSXDEFWPITRHF-CYBMUJFWSA-N 0 2 196.271 1.556 10 0 ADAELN Cc1ccccc1C(O)=C[S@](C)=O 81918877 573977881 /nfs/dbraw/zinc/97/78/81/573977881.db2.gz FMSXDEFWPITRHF-CYBMUJFWSA-N 0 2 196.271 1.556 10 0 ADAELN O=C([O-])c1sccc1-n1cc[nH+]c1 104399209 573978336 /nfs/dbraw/zinc/97/83/36/573978336.db2.gz SCKNSHRPXHOIQU-UHFFFAOYSA-N 0 2 194.215 1.632 10 0 ADAELN CC[C@@H](C)n1cc[nH+]c1C(=O)[O-] 104400683 573980348 /nfs/dbraw/zinc/98/03/48/573980348.db2.gz UXKUKTPAIPSEHC-ZCFIWIBFSA-N 0 2 168.196 1.552 10 0 ADAELN Cc1cccc(C(O)=C[S@](C)=O)c1 81918969 573979510 /nfs/dbraw/zinc/97/95/10/573979510.db2.gz IGSQZRYTQGFKFR-CYBMUJFWSA-N 0 2 196.271 1.556 10 0 ADAELN Cc1cccc(C(=O)C[S@](C)=O)c1 81918969 573979512 /nfs/dbraw/zinc/97/95/12/573979512.db2.gz IGSQZRYTQGFKFR-CYBMUJFWSA-N 0 2 196.271 1.556 10 0 ADAELN OCc1cc(F)c(F)c(O)c1F 104401009 573979934 /nfs/dbraw/zinc/97/99/34/573979934.db2.gz YEZTUUORFVUFCM-UHFFFAOYSA-N 0 2 178.109 1.302 10 0 ADAELN O=C([O-])CCCCCc1c[nH]c[nH+]1 104400707 573979981 /nfs/dbraw/zinc/97/99/81/573979981.db2.gz LCTWKFDLOBKEAS-UHFFFAOYSA-N 0 2 182.223 1.597 10 0 ADAELN O=C([O-])CCCCCc1c[nH+]c[nH]1 104400707 573979986 /nfs/dbraw/zinc/97/99/86/573979986.db2.gz LCTWKFDLOBKEAS-UHFFFAOYSA-N 0 2 182.223 1.597 10 0 ADAELN CCC(=O)[C@@H]1C(=O)Nc2ccccc21 238225811 573983538 /nfs/dbraw/zinc/98/35/38/573983538.db2.gz IWXZRFYPVLAJOK-SNVBAGLBSA-N 0 2 189.214 1.701 10 0 ADAELN CC(=O)C=C(O)c1ncccc1C 104452351 573986217 /nfs/dbraw/zinc/98/62/17/573986217.db2.gz DHBMQLMPTVYIPT-UHFFFAOYSA-N 0 2 177.203 1.552 10 0 ADAELN Oc1[nH]c(Cl)nc2cccc1-2 82044381 573986303 /nfs/dbraw/zinc/98/63/03/573986303.db2.gz LZTLZKJUDGAAQV-UHFFFAOYSA-N 0 2 168.583 1.874 10 0 ADAELN CC(=O)C=C(O)c1ncc(C)cc1C 104455451 573989506 /nfs/dbraw/zinc/98/95/06/573989506.db2.gz SRQVDTQLVNLZAG-UHFFFAOYSA-N 0 2 191.230 1.860 10 0 ADAELN Cc1nc[nH]c1-c1n[nH]c(=S)n1C 82131449 573989601 /nfs/dbraw/zinc/98/96/01/573989601.db2.gz OZRVOQGGZOKXDK-UHFFFAOYSA-N 0 2 195.251 1.176 10 0 ADAELN CC(=O)C=C(O)c1ccc(O)cc1C 104455957 573989656 /nfs/dbraw/zinc/98/96/56/573989656.db2.gz ZWRRRDSHWGUINI-UHFFFAOYSA-N 0 2 192.214 1.862 10 0 ADAELN CC(=O)C=C([O-])c1c[nH+]c(C)cc1C 104455454 573989128 /nfs/dbraw/zinc/98/91/28/573989128.db2.gz UELRSORIZMSTES-UHFFFAOYSA-N 0 2 191.230 1.860 10 0 ADAELN CCC(=O)[C@H]1C(=O)Nc2ccccc21 238233053 573990736 /nfs/dbraw/zinc/99/07/36/573990736.db2.gz IWXZRFYPVLAJOK-JTQLQIEISA-N 0 2 189.214 1.701 10 0 ADAELN CCc1[nH+]c2c(n1C)[C@H](C(=O)[O-])CC2 74246680 573997805 /nfs/dbraw/zinc/99/78/05/573997805.db2.gz UWHQEJIAYPHANI-ZCFIWIBFSA-N 0 2 194.234 1.097 10 0 ADAELN [NH3+][C@H](CC(=O)[O-])c1ccc(S)cc1 104488850 574003016 /nfs/dbraw/zinc/00/30/16/574003016.db2.gz AMLUWGLXEAKHHH-MRVPVSSYSA-N 0 2 197.259 1.450 10 0 ADAELN CC(C)n1c[nH+]cc1[C@@H]1C[C@H]1C(=O)[O-] 85189106 574004856 /nfs/dbraw/zinc/00/48/56/574004856.db2.gz IIPMQEGJYBYQNR-HTQZYQBOSA-N 0 2 194.234 1.652 10 0 ADAELN O=C([O-])/C=C/c1c[nH+]cn1C1CC1 85189615 574006982 /nfs/dbraw/zinc/00/69/82/574006982.db2.gz KDODYTLKZCJZTM-ONEGZZNKSA-N 0 2 178.191 1.316 10 0 ADAELN CCn1c[nH+]cc1[C@@H]1C[C@@H]1C(=O)[O-] 85185271 574006997 /nfs/dbraw/zinc/00/69/97/574006997.db2.gz ULTHHMGFVDAVNO-RQJHMYQMSA-N 0 2 180.207 1.091 10 0 ADAELN CC[C@H](C)Oc1cc[nH+]c(C(=O)[O-])c1 48264100 574007081 /nfs/dbraw/zinc/00/70/81/574007081.db2.gz LJPDJBDKHDZSCF-ZETCQYMHSA-N 0 2 195.218 1.957 10 0 ADAELN C[C@@]([NH3+])(C(=O)[O-])c1ccc(S)cc1 104492183 574007469 /nfs/dbraw/zinc/00/74/69/574007469.db2.gz ZVDAREHXZKTMJI-VIFPVBQESA-N 0 2 197.259 1.234 10 0 ADAELN CC(C)n1c[nH+]cc1[C@H]1C[C@@H]1C(=O)[O-] 85189104 574009283 /nfs/dbraw/zinc/00/92/83/574009283.db2.gz IIPMQEGJYBYQNR-YUMQZZPRSA-N 0 2 194.234 1.652 10 0 ADAELN CCn1c[nH+]cc1[C@H]1C[C@@H]1C(=O)[O-] 85185273 574009293 /nfs/dbraw/zinc/00/92/93/574009293.db2.gz ULTHHMGFVDAVNO-BQBZGAKWSA-N 0 2 180.207 1.091 10 0 ADAELN CC(C)n1c[nH+]cc1[C@H]1C[C@H]1C(=O)[O-] 85189108 574009355 /nfs/dbraw/zinc/00/93/55/574009355.db2.gz IIPMQEGJYBYQNR-JGVFFNPUSA-N 0 2 194.234 1.652 10 0 ADAELN [NH3+][C@@H](CC(=O)[O-])c1ccc(S)cc1 104493639 574009379 /nfs/dbraw/zinc/00/93/79/574009379.db2.gz AMLUWGLXEAKHHH-QMMMGPOBSA-N 0 2 197.259 1.450 10 0 ADAELN O=C1N=NC([C@@H]2CCCCS2)O1 87682455 574009380 /nfs/dbraw/zinc/00/93/80/574009380.db2.gz FWEAWPJYKVRNIM-YFKPBYRVSA-N 0 2 186.236 1.733 10 0 ADAELN O=c1[nH]nc([C@@H]2CCCCS2)o1 87682455 574009385 /nfs/dbraw/zinc/00/93/85/574009385.db2.gz FWEAWPJYKVRNIM-YFKPBYRVSA-N 0 2 186.236 1.733 10 0 ADAELN CC1(C)SC(=S)N[C@@]1(C)O 111335074 574009640 /nfs/dbraw/zinc/00/96/40/574009640.db2.gz CFUUJNLSMDIFGY-LURJTMIESA-N 0 2 177.294 1.095 10 0 ADAELN O=C([O-])[C@H]1C[C@@H]1c1c[nH+]cn1C1CC1 85190905 574009734 /nfs/dbraw/zinc/00/97/34/574009734.db2.gz RECNUBXCPMLUBN-YUMQZZPRSA-N 0 2 192.218 1.406 10 0 ADAELN C[C@]([NH3+])(C(=O)[O-])c1cccc(S)c1 104498675 574012312 /nfs/dbraw/zinc/01/23/12/574012312.db2.gz CGCXFOOINCQGMV-SECBINFHSA-N 0 2 197.259 1.234 10 0 ADAELN O=C([O-])[C@H]1C[C@H]1c1c[nH+]cn1C1CC1 85190903 574012353 /nfs/dbraw/zinc/01/23/53/574012353.db2.gz RECNUBXCPMLUBN-SFYZADRCSA-N 0 2 192.218 1.406 10 0 ADAELN O=C([O-])[C@@H]1C[C@H]1c1c[nH+]cn1C1CC1 85190906 574012832 /nfs/dbraw/zinc/01/28/32/574012832.db2.gz RECNUBXCPMLUBN-HTQZYQBOSA-N 0 2 192.218 1.406 10 0 ADAELN C[C@@]([NH3+])(C(=O)[O-])c1cccc(S)c1 104498681 574013266 /nfs/dbraw/zinc/01/32/66/574013266.db2.gz CGCXFOOINCQGMV-VIFPVBQESA-N 0 2 197.259 1.234 10 0 ADAELN O=C([O-])[C@@H]1C[C@@H]1c1c[nH+]cn1C1CC1 85190908 574013281 /nfs/dbraw/zinc/01/32/81/574013281.db2.gz RECNUBXCPMLUBN-JGVFFNPUSA-N 0 2 192.218 1.406 10 0 ADAELN CC(=O)[C@@H]([NH3+])c1ccc(C(=O)[O-])s1 104495337 574013305 /nfs/dbraw/zinc/01/33/05/574013305.db2.gz JCBSNNLAFVHDQP-SSDOTTSWSA-N 0 2 199.231 1.035 10 0 ADAELN [NH3+][C@H](CC(=O)[O-])c1cccc(S)c1 104497410 574013338 /nfs/dbraw/zinc/01/33/38/574013338.db2.gz LMSOGDYANWLLLD-MRVPVSSYSA-N 0 2 197.259 1.450 10 0 ADAELN CN(C)CC(=O)c1ccc(O)c(F)c1 104502732 574016747 /nfs/dbraw/zinc/01/67/47/574016747.db2.gz MILSZXFMLFKFOK-UHFFFAOYSA-N 0 2 197.209 1.276 10 0 ADAELN O=C1CC(=O)NC([C@@H]2CCCS2)=N1 87700718 574017705 /nfs/dbraw/zinc/01/77/05/574017705.db2.gz NZAVUWWQDJKXMP-YFKPBYRVSA-N 0 2 198.247 1.044 10 0 ADAELN C[C@@H]([NH2+]c1ccc(O)c(F)c1)C(=O)[O-] 85231342 574017735 /nfs/dbraw/zinc/01/77/35/574017735.db2.gz YBKKHIYOAZUUKH-RXMQYKEDSA-N 0 2 199.181 1.416 10 0 ADAELN C[C@H]([NH2+]c1ccc(O)c(F)c1)C(=O)[O-] 85231341 574018081 /nfs/dbraw/zinc/01/80/81/574018081.db2.gz YBKKHIYOAZUUKH-YFKPBYRVSA-N 0 2 199.181 1.416 10 0 ADAELN O=c1[nH]nc(C2CCCCCCC2)[nH]1 87690713 574018307 /nfs/dbraw/zinc/01/83/07/574018307.db2.gz MIOWZZAFPHGTCK-UHFFFAOYSA-N 0 2 195.266 1.926 10 0 ADAELN Cc1cc(O)ccc1[NH2+][C@H](C)C(=O)[O-] 85231330 574019658 /nfs/dbraw/zinc/01/96/58/574019658.db2.gz AAOIBUQHXMVVSG-SSDOTTSWSA-N 0 2 195.218 1.586 10 0 ADAELN [NH3+]Cc1nnc([C@H]2CCCCS2)[nH]1 87716458 574020197 /nfs/dbraw/zinc/02/01/97/574020197.db2.gz FGVMAIAQSNQCEW-ZCFIWIBFSA-N 0 2 198.295 1.222 10 0 ADAELN O=C(O)S(=O)(=O)c1cccs1 259277688 574022152 /nfs/dbraw/zinc/02/21/52/574022152.db2.gz RMVLJRLFXABMST-UHFFFAOYSA-N 0 2 192.217 1.200 10 0 ADAELN O=c1[nH]nc([C@@H]2CCCCS2)[nH]1 87717243 574022607 /nfs/dbraw/zinc/02/26/07/574022607.db2.gz DDNYBQLRICZIOM-YFKPBYRVSA-N 0 2 185.252 1.056 10 0 ADAELN CCOc1cc(N)cc(S)c1 87797243 574036592 /nfs/dbraw/zinc/03/65/92/574036592.db2.gz LJOTZYPLRLUHOK-UHFFFAOYSA-N 0 2 169.249 1.956 10 0 ADAELN CCc1[nH+]c(C(C)(C)C(=O)[O-])[nH]c1C 258470441 574038516 /nfs/dbraw/zinc/03/85/16/574038516.db2.gz AJEQSXDZBMFCLN-UHFFFAOYSA-N 0 2 196.250 1.643 10 0 ADAELN CCc1[nH]c(C(C)(C)C(=O)[O-])[nH+]c1C 258470441 574038518 /nfs/dbraw/zinc/03/85/18/574038518.db2.gz AJEQSXDZBMFCLN-UHFFFAOYSA-N 0 2 196.250 1.643 10 0 ADAELN COC(=O)C(=O)c1ccc(C)cc1O 224208974 574048048 /nfs/dbraw/zinc/04/80/48/574048048.db2.gz JLHBQAVRUJTZIY-UHFFFAOYSA-N 0 2 194.186 1.056 10 0 ADAELN Cc1cc(Nc2nn[nH]n2)ccc1F 95320143 1423220709 /nfs/dbraw/zinc/22/07/09/1423220709.db2.gz WYEFIXUYUPAHMB-UHFFFAOYSA-N 0 2 193.185 1.391 10 0 ADAELN Fc1cc(F)cc(Nc2nn[nH]n2)c1 95336868 1423317107 /nfs/dbraw/zinc/31/71/07/1423317107.db2.gz YGVRPDYYWZPIJJ-UHFFFAOYSA-N 0 2 197.148 1.222 10 0 ADAELN Cc1ccc(C)c(Nc2nn[nH]n2)c1 95212112 1423452328 /nfs/dbraw/zinc/45/23/28/1423452328.db2.gz SHFPZJWTCSRQHG-UHFFFAOYSA-N 0 2 189.222 1.560 10 0 ADAELN Cc1cc(F)ccc1Nc1nn[nH]n1 95320282 1423483522 /nfs/dbraw/zinc/48/35/22/1423483522.db2.gz HOUQMXRIVGLGNI-UHFFFAOYSA-N 0 2 193.185 1.391 10 0 ADAELN Cc1ccc(Nc2nn[nH]n2)c(C)c1 95212022 1423557529 /nfs/dbraw/zinc/55/75/29/1423557529.db2.gz SVDNWTMWYQNCCQ-UHFFFAOYSA-N 0 2 189.222 1.560 10 0 ADAELN Fc1ccccc1Nc1nn[nH]n1 95237736 1423674260 /nfs/dbraw/zinc/67/42/60/1423674260.db2.gz POFFICIYHIJKNB-UHFFFAOYSA-N 0 2 179.158 1.082 10 0 ADAELN CCc1cccc(Nc2nn[nH]n2)c1 95177927 1423713359 /nfs/dbraw/zinc/71/33/59/1423713359.db2.gz GLSKKKWNUHGUSA-UHFFFAOYSA-N 0 2 189.222 1.506 10 0 ADAELN Cc1ccccc1Nc1nn[nH]n1 95344456 1423777531 /nfs/dbraw/zinc/77/75/31/1423777531.db2.gz WPKGSSARRYKOLX-UHFFFAOYSA-N 0 2 175.195 1.252 10 0 ADAELN Fc1ccc(Nc2nn[nH]n2)cc1 95234469 1423855589 /nfs/dbraw/zinc/85/55/89/1423855589.db2.gz DEYQPTVNHAJRSL-UHFFFAOYSA-N 0 2 179.158 1.082 10 0 ADAELN Fc1ccc(Nc2nn[nH]n2)cc1F 95219787 1423869144 /nfs/dbraw/zinc/86/91/44/1423869144.db2.gz USYJQHICFBHPBW-UHFFFAOYSA-N 0 2 197.148 1.222 10 0 ADAELN Cc1ccc(Nc2nn[nH]n2)cc1C 95212860 1423893013 /nfs/dbraw/zinc/89/30/13/1423893013.db2.gz DNXPVELFPFOCFW-UHFFFAOYSA-N 0 2 189.222 1.560 10 0 ADAELN Cc1cccc(Nc2nn[nH]n2)c1C 95213892 1424055260 /nfs/dbraw/zinc/05/52/60/1424055260.db2.gz MUDNBRMRYYGTPZ-UHFFFAOYSA-N 0 2 189.222 1.560 10 0 ADAELN Fc1ccc(Nc2nn[nH]n2)c(F)c1 95142103 1424129702 /nfs/dbraw/zinc/12/97/02/1424129702.db2.gz ATMZSAFIRKKHPS-UHFFFAOYSA-N 0 2 197.148 1.222 10 0 ADAELN CCc1ccc(Nc2nn[nH]n2)cc1 95283933 1424135052 /nfs/dbraw/zinc/13/50/52/1424135052.db2.gz SKBNHDLBDZWQRZ-UHFFFAOYSA-N 0 2 189.222 1.506 10 0 ADAELN Cc1ccc(Nc2nn[nH]n2)c(F)c1 95322207 1424196063 /nfs/dbraw/zinc/19/60/63/1424196063.db2.gz XSCZRTCNOHWELM-UHFFFAOYSA-N 0 2 193.185 1.391 10 0 ADAELN Clc1cccc(Nc2nn[nH]n2)c1 95221103 1424247217 /nfs/dbraw/zinc/24/72/17/1424247217.db2.gz MEDXKRSHLDAUGM-UHFFFAOYSA-N 0 2 195.613 1.597 10 0 ADAELN Cc1cc(C)cc(Nc2nn[nH]n2)c1 95210767 1424251413 /nfs/dbraw/zinc/25/14/13/1424251413.db2.gz FPCPTPYQNBVOCD-UHFFFAOYSA-N 0 2 189.222 1.560 10 0 ADAELN Cc1c(F)cccc1Nc1nn[nH]n1 95310736 1424407129 /nfs/dbraw/zinc/40/71/29/1424407129.db2.gz FFGUCQAEUMTWRG-UHFFFAOYSA-N 0 2 193.185 1.391 10 0 ADAELN Clc1ccccc1Nc1nn[nH]n1 95237734 1424447327 /nfs/dbraw/zinc/44/73/27/1424447327.db2.gz IBFYAQZAKOEJAQ-UHFFFAOYSA-N 0 2 195.613 1.597 10 0 ADAELN CCc1ccccc1Nc1nn[nH]n1 95292707 1424532329 /nfs/dbraw/zinc/53/23/29/1424532329.db2.gz HBLOYZYRMHVRIK-UHFFFAOYSA-N 0 2 189.222 1.506 10 0 ADAELN Cc1ccc(F)cc1Nc1nn[nH]n1 95324164 1424564057 /nfs/dbraw/zinc/56/40/57/1424564057.db2.gz ZWOFUFKTHLMWRD-UHFFFAOYSA-N 0 2 193.185 1.391 10 0 ADAELN Fc1cccc(Nc2nn[nH]n2)c1 95144394 1424567767 /nfs/dbraw/zinc/56/77/67/1424567767.db2.gz HLADYAXMGXRSJG-UHFFFAOYSA-N 0 2 179.158 1.082 10 0 ADAELN Clc1ccc(Nc2nn[nH]n2)cc1 95234468 1424637140 /nfs/dbraw/zinc/63/71/40/1424637140.db2.gz QOWGHGHLJLSJBU-UHFFFAOYSA-N 0 2 195.613 1.597 10 0 ADAELN Cc1ccc(Nc2nn[nH]n2)cc1F 95324098 1424692944 /nfs/dbraw/zinc/69/29/44/1424692944.db2.gz LAHIDPDPNDKCNU-UHFFFAOYSA-N 0 2 193.185 1.391 10 0 ADAELN Cc1ccc(Nc2nn[nH]n2)cc1 95212548 1424745384 /nfs/dbraw/zinc/74/53/84/1424745384.db2.gz AZZAOUBUEBZZIP-UHFFFAOYSA-N 0 2 175.195 1.252 10 0 ADAELN Cc1cccc(Nc2nn[nH]n2)c1 95213768 1424795491 /nfs/dbraw/zinc/79/54/91/1424795491.db2.gz XORTWBJURUDPSO-UHFFFAOYSA-N 0 2 175.195 1.252 10 0 ADAELN Cc1ccc(F)c(Nc2nn[nH]n2)c1 95212113 1424808763 /nfs/dbraw/zinc/80/87/63/1424808763.db2.gz OMKUWDIZOVYGDY-UHFFFAOYSA-N 0 2 193.185 1.391 10 0 ADAELN Cc1cccc(C)c1Nc1nn[nH]n1 95343700 1424850269 /nfs/dbraw/zinc/85/02/69/1424850269.db2.gz KJJIPDBASAIMED-UHFFFAOYSA-N 0 2 189.222 1.560 10 0 ADAELN Cc1cc(Nc2nn[nH]n2)cs1 710736698 1429543422 /nfs/dbraw/zinc/54/34/22/1429543422.db2.gz DCHAZRNMBFHHAR-UHFFFAOYSA-N 0 2 181.224 1.313 10 0 ADAELN C[C@@H]1C[C@@H](O)Cc2cc(O)cc(O)c21 15215471 560229449 /nfs/dbraw/zinc/22/94/49/560229449.db2.gz WEHCLKPVYGSJHR-HTRCEHHLSA-N 0 2 194.230 1.508 10 0 biogenic,in-vitro ADAELN CC1=NN(C2CCOCC2)C(=O)C1 106844161 1169141393 /nfs/dbraw/zinc/14/13/93/1169141393.db2.gz PNCSZECILCFCSH-UHFFFAOYSA-N 0 2 182.223 1.249 10 0 ADAELN O=C([O-])[C@@H](F)c1cccc2[nH+]ccn12 166478280 673957816 /nfs/dbraw/zinc/95/78/16/673957816.db2.gz GHRLCMYGMZFEFW-QMMMGPOBSA-N 0 2 194.165 1.430 10 0 ADAELN CC1=NN(CC(F)(F)F)C(=O)C1 144016779 1169218236 /nfs/dbraw/zinc/21/82/36/1169218236.db2.gz SLNDVODQIOXVCZ-UHFFFAOYSA-N 0 2 180.129 1.459 10 0 ADAELN CN1N=C(c2cccc(F)c2)CC1=O 157443955 1169259419 /nfs/dbraw/zinc/25/94/19/1169259419.db2.gz SYAGSDWPVSPZMS-UHFFFAOYSA-N 0 2 192.193 1.932 10 0 ADAELN CN1N=C(c2ccsc2)CC1=O 157442097 1169258045 /nfs/dbraw/zinc/25/80/45/1169258045.db2.gz ZBDWNDOJVNICEU-UHFFFAOYSA-N 0 2 180.232 1.854 10 0 ADAELN Cn1[nH]c(-c2ccsc2)cc1=O 157442097 1169258050 /nfs/dbraw/zinc/25/80/50/1169258050.db2.gz ZBDWNDOJVNICEU-UHFFFAOYSA-N 0 2 180.232 1.854 10 0 ADAELN Cn1[nH]c(-c2cccc(F)c2)cc1=O 157443955 1169259424 /nfs/dbraw/zinc/25/94/24/1169259424.db2.gz SYAGSDWPVSPZMS-UHFFFAOYSA-N 0 2 192.193 1.932 10 0 ADAELN C/C=C\CNC(=O)C(F)C(F)(F)F 863114306 674041531 /nfs/dbraw/zinc/04/15/31/674041531.db2.gz GPBQPUUCDIAFEW-RLUJCOFPSA-N 0 2 199.147 1.579 10 0 ADAELN C/C=C\CNC(=O)[C@@H](F)C(F)(F)F 863114306 674041533 /nfs/dbraw/zinc/04/15/33/674041533.db2.gz GPBQPUUCDIAFEW-RLUJCOFPSA-N 0 2 199.147 1.579 10 0 ADAELN C/C=C\CNC(=O)C(F)C(F)(F)F 863114305 674041571 /nfs/dbraw/zinc/04/15/71/674041571.db2.gz GPBQPUUCDIAFEW-KQLGLEPJSA-N 0 2 199.147 1.579 10 0 ADAELN C/C=C\CNC(=O)[C@H](F)C(F)(F)F 863114305 674041572 /nfs/dbraw/zinc/04/15/72/674041572.db2.gz GPBQPUUCDIAFEW-KQLGLEPJSA-N 0 2 199.147 1.579 10 0 ADAELN C/C=C/CNC(=O)C(F)C(F)(F)F 863114307 674041578 /nfs/dbraw/zinc/04/15/78/674041578.db2.gz GPBQPUUCDIAFEW-WVSAJJKCSA-N 0 2 199.147 1.579 10 0 ADAELN C/C=C/CNC(=O)[C@@H](F)C(F)(F)F 863114307 674041579 /nfs/dbraw/zinc/04/15/79/674041579.db2.gz GPBQPUUCDIAFEW-WVSAJJKCSA-N 0 2 199.147 1.579 10 0 ADAELN C/C=C/CNC(=O)C(F)C(F)(F)F 863114304 674041580 /nfs/dbraw/zinc/04/15/80/674041580.db2.gz GPBQPUUCDIAFEW-HRJJCQLASA-N 0 2 199.147 1.579 10 0 ADAELN C/C=C/CNC(=O)[C@H](F)C(F)(F)F 863114304 674041581 /nfs/dbraw/zinc/04/15/81/674041581.db2.gz GPBQPUUCDIAFEW-HRJJCQLASA-N 0 2 199.147 1.579 10 0 ADAELN CCC[N@@H+](C)Cc1cc(C)[nH]n1 379317699 1169570333 /nfs/dbraw/zinc/57/03/33/1169570333.db2.gz HDVYZSVIAUCCKN-UHFFFAOYSA-N 0 2 167.256 1.560 10 0 ADAELN Oc1ccc(F)cc1-c1ncccn1 715766967 1169741113 /nfs/dbraw/zinc/74/11/13/1169741113.db2.gz AEURNHZGKMQDJZ-UHFFFAOYSA-N 0 2 190.177 1.988 10 0 ADAELN CC1=NN(CC2CCC2)C(=O)C1 717294527 1169746024 /nfs/dbraw/zinc/74/60/24/1169746024.db2.gz VMGCPPIXINWYSL-UHFFFAOYSA-N 0 2 166.224 1.697 10 0 ADAELN CC[N@H+](CCOC)Cc1c[nH]c(C)n1 724780593 1169771673 /nfs/dbraw/zinc/77/16/73/1169771673.db2.gz CQPOSAYIGLNOFO-UHFFFAOYSA-N 0 2 197.282 1.186 10 0 ADAELN COc1ccc2c(c1C(=O)[O-])CC[NH2+]2 257819042 566289270 /nfs/dbraw/zinc/28/92/70/566289270.db2.gz FISMCGCPGPUTRP-UHFFFAOYSA-N 0 2 193.202 1.361 10 0 ADAELN CCCONC(=O)C1(CF)CCC1 1261500735 1170115079 /nfs/dbraw/zinc/11/50/79/1170115079.db2.gz DXNQSSOVEACJLJ-UHFFFAOYSA-N 0 2 189.230 1.584 10 0 ADAELN CC(C)ONC(=O)C1(CF)CCC1 1326357774 1170240998 /nfs/dbraw/zinc/24/09/98/1170240998.db2.gz CDOXFIAZNNNLJT-UHFFFAOYSA-N 0 2 189.230 1.582 10 0 ADAELN CC1=NN(Cc2ccccn2)C(=O)C1 1337553974 1170394704 /nfs/dbraw/zinc/39/47/04/1170394704.db2.gz CDMJTVQVOMTDEG-UHFFFAOYSA-N 0 2 189.218 1.190 10 0 ADAELN O=C([O-])c1ccccc1C1=[NH+]CCC1 1481528981 1170603490 /nfs/dbraw/zinc/60/34/90/1170603490.db2.gz LPRITMYHVRHNFD-UHFFFAOYSA-N 0 2 189.214 1.968 10 0 ADAELN O=C1CCCOc2cc(O)c(F)cc21 1690107116 1170962503 /nfs/dbraw/zinc/96/25/03/1170962503.db2.gz PTFYHNFXVQTLNZ-UHFFFAOYSA-N 0 2 196.177 1.887 10 0 ADAELN C/C=C/COc1cc[nH+]c(C(=O)[O-])c1 51173623 571672384 /nfs/dbraw/zinc/67/23/84/571672384.db2.gz XKXPLGXNKMHKEA-NSCUHMNNSA-N 0 2 193.202 1.735 10 0 ADAELN O=C([O-])CCc1[nH]cc(C2CCC2)[nH+]1 213784205 571673906 /nfs/dbraw/zinc/67/39/06/571673906.db2.gz FELJDZHEZPICCP-UHFFFAOYSA-N 0 2 194.234 1.694 10 0 ADAELN COc1cc[nH+]c(CCC(=O)[O-])c1C 213830556 571675713 /nfs/dbraw/zinc/67/57/13/571675713.db2.gz WEKNGZVWALASHU-UHFFFAOYSA-N 0 2 195.218 1.416 10 0 ADAELN CCOc1cc[nH+]cc1CCC(=O)[O-] 213834894 571676209 /nfs/dbraw/zinc/67/62/09/571676209.db2.gz IVVFIDDNLSJZPU-UHFFFAOYSA-N 0 2 195.218 1.498 10 0 ADAELN CC(C)(C)Cn1cc[nH+]c1CC(=O)[O-] 213946012 571688129 /nfs/dbraw/zinc/68/81/29/571688129.db2.gz DGWSHGKWTNKCKJ-UHFFFAOYSA-N 0 2 196.250 1.556 10 0 ADAELN CCc1cn(C)c(CCCC(=O)[O-])[nH+]1 213951546 571690901 /nfs/dbraw/zinc/69/09/01/571690901.db2.gz JZMSIJAXJZMYIY-UHFFFAOYSA-N 0 2 196.250 1.390 10 0 ADAELN CC(C)c1c[nH]c(CCCC(=O)[O-])[nH+]1 213951375 571692077 /nfs/dbraw/zinc/69/20/77/571692077.db2.gz FVIGJWOJIKLAAW-UHFFFAOYSA-N 0 2 196.250 1.940 10 0 ADAELN CC(C)(C)Cn1c[nH+]cc1CC(=O)[O-] 213946235 571692089 /nfs/dbraw/zinc/69/20/89/571692089.db2.gz QXWIOWXCOFQBKO-UHFFFAOYSA-N 0 2 196.250 1.556 10 0 ADAELN CC(C)Cn1cc[nH+]c1[C@@H](C)C(=O)[O-] 213946095 571692213 /nfs/dbraw/zinc/69/22/13/571692213.db2.gz AJZBZFMYLHPHQX-MRVPVSSYSA-N 0 2 196.250 1.727 10 0 ADAELN FC(F)c1n[nH]c(=S)o1 22202337 571692990 /nfs/dbraw/zinc/69/29/90/571692990.db2.gz HNVRDNUVINODEO-UHFFFAOYSA-N 0 2 152.125 1.296 10 0 ADAELN CC(C)Cn1cc[nH+]c1[C@H](C)C(=O)[O-] 213946149 571693901 /nfs/dbraw/zinc/69/39/01/571693901.db2.gz AJZBZFMYLHPHQX-QMMMGPOBSA-N 0 2 196.250 1.727 10 0 ADAELN C[C@H](C[NH2+]c1ccccc1O)C(=O)[O-] 384895 571696461 /nfs/dbraw/zinc/69/64/61/571696461.db2.gz VXPKXHGFYVGAPT-SSDOTTSWSA-N 0 2 195.218 1.525 10 0 ADAELN CCC1=NN(C(C)(C)C)C(=O)C1 101753049 571700410 /nfs/dbraw/zinc/70/04/10/571700410.db2.gz YIWPTQOPIAVZDJ-UHFFFAOYSA-N 0 2 168.240 1.783 10 0 ADAELN CCC1=NN(c2ccccn2)C(=O)C1 101753124 571701485 /nfs/dbraw/zinc/70/14/85/571701485.db2.gz IAIYVJBGRYOZPT-UHFFFAOYSA-N 0 2 189.218 1.584 10 0 ADAELN CCc1cc(=O)n(-c2ccccn2)[nH]1 101753124 571701489 /nfs/dbraw/zinc/70/14/89/571701489.db2.gz IAIYVJBGRYOZPT-UHFFFAOYSA-N 0 2 189.218 1.584 10 0 ADAELN O=C(C=C(O)c1cccnc1)C1CC1 106456529 571707993 /nfs/dbraw/zinc/70/79/93/571707993.db2.gz XOBGJHRPKJJPDQ-UHFFFAOYSA-N 0 2 189.214 1.634 10 0 ADAELN Cc1[nH+]cc([C@@H]([NH3+])CCO)n1C(C)C 214053926 571709636 /nfs/dbraw/zinc/70/96/36/571709636.db2.gz PTFITMDJIVKZTA-VIFPVBQESA-N 0 2 197.282 1.155 10 0 ADAELN Cc1[nH+]cc([C@H]([NH3+])CCO)n1C(C)C 214053867 571710337 /nfs/dbraw/zinc/71/03/37/571710337.db2.gz PTFITMDJIVKZTA-SECBINFHSA-N 0 2 197.282 1.155 10 0 ADAELN CCSCC1=NC(=O)CN1 233819824 571723755 /nfs/dbraw/zinc/72/37/55/571723755.db2.gz GWTUMTOIVOLFOY-UHFFFAOYSA-N 0 2 158.226 1.368 10 0 ADAELN Cc1oc2c(c1C(=O)[O-])C[N@H+](C)C2 214257422 571738055 /nfs/dbraw/zinc/73/80/55/571738055.db2.gz UVTGFZMGHXGGMZ-UHFFFAOYSA-N 0 2 181.191 1.232 10 0 ADAELN Cc1oc2c(c1C(=O)[O-])C[N@@H+](C)C2 214257422 571738057 /nfs/dbraw/zinc/73/80/57/571738057.db2.gz UVTGFZMGHXGGMZ-UHFFFAOYSA-N 0 2 181.191 1.232 10 0 ADAELN NC1=C(O)[C@@H](c2ccccc2)OC1=O 204982199 571752255 /nfs/dbraw/zinc/75/22/55/571752255.db2.gz IOFHMKWXHFKPHD-SECBINFHSA-N 0 2 191.186 1.013 10 0 ADAELN O=c1[nH]c2sccc2cc1O 138856913 571754535 /nfs/dbraw/zinc/75/45/35/571754535.db2.gz CEIRVGWSOGYCHA-UHFFFAOYSA-N 0 2 167.189 1.295 10 0 ADAELN Cc1[nH+]c(CCC(=O)[O-])[nH]c1CF 214441772 571753241 /nfs/dbraw/zinc/75/32/41/571753241.db2.gz SNTZNLJKASBTCE-UHFFFAOYSA-N 0 2 186.186 1.205 10 0 ADAELN Cc1cc2[nH]c(=O)c(O)cc2s1 138857486 571755211 /nfs/dbraw/zinc/75/52/11/571755211.db2.gz DLOSQXVOMXURCW-UHFFFAOYSA-N 0 2 181.216 1.604 10 0 ADAELN CC[C@@H](C)n1[nH]c2c(c1=O)COCC2 233864887 571759150 /nfs/dbraw/zinc/75/91/50/571759150.db2.gz TYBGXEHIKCWXLX-SSDOTTSWSA-N 0 2 196.250 1.632 10 0 ADAELN COC(=O)COc1ccc(S)cc1 142116244 571764090 /nfs/dbraw/zinc/76/40/90/571764090.db2.gz OLWMUEMPOVOVLB-UHFFFAOYSA-N 0 2 198.243 1.527 10 0 ADAELN CCC(F)(F)CC(=O)NOC 17673456 571765456 /nfs/dbraw/zinc/76/54/56/571765456.db2.gz DOUVXKBZTZZLPV-UHFFFAOYSA-N 0 2 167.155 1.099 10 0 ADAELN CCC(=O)c1c(O)cc(C)oc1=O 26438354 571766841 /nfs/dbraw/zinc/76/68/41/571766841.db2.gz IBQXMRVEHHEJCW-UHFFFAOYSA-N 0 2 182.175 1.247 10 0 ADAELN COCC[C@H](C)n1c[nH+]c(C(=O)[O-])c1 301003094 571768091 /nfs/dbraw/zinc/76/80/91/571768091.db2.gz XLSCFZFPXRLMIM-ZETCQYMHSA-N 0 2 198.222 1.179 10 0 ADAELN C/C(C(=O)[O-])=C1\CCn2cc[nH+]c21 379300920 571770919 /nfs/dbraw/zinc/77/09/19/571770919.db2.gz ZDGSXMHHVBJEON-SREVYHEPSA-N 0 2 178.191 1.145 10 0 ADAELN CC[P@@]1(=O)CC(C)=NN1C(C)=O 1445035 571771966 /nfs/dbraw/zinc/77/19/66/571771966.db2.gz FXLOYNPOUMXELP-GFCCVEGCSA-N 0 2 188.167 1.522 10 0 ADAELN CC[P@]1(=O)CC(C)=NN1C(C)=O 1445036 571772186 /nfs/dbraw/zinc/77/21/86/571772186.db2.gz FXLOYNPOUMXELP-LBPRGKRZSA-N 0 2 188.167 1.522 10 0 ADAELN S=c1[nH]c(Cl)nc2[nH]cnc12 1603129 571778511 /nfs/dbraw/zinc/77/85/11/571778511.db2.gz GSXGTHOISSEFHK-UHFFFAOYSA-N 0 2 186.627 1.669 10 0 ADAELN CCC1NC(CSC)=NC1=O 234170676 571784885 /nfs/dbraw/zinc/78/48/85/571784885.db2.gz KZOUTHFMXHFONA-UHFFFAOYSA-N 0 2 172.253 1.541 10 0 ADAELN CC[C@](C)(OC)c1n[nH]c(=S)o1 234159129 571784998 /nfs/dbraw/zinc/78/49/98/571784998.db2.gz LWLFSLHQPZHIPD-ZETCQYMHSA-N 0 2 188.252 1.630 10 0 ADAELN CC[C@H]1C[C@@H]1n1c(CO)n[nH]c1=S 234167026 571785732 /nfs/dbraw/zinc/78/57/32/571785732.db2.gz CEVYHWOYBARIBN-WDSKDSINSA-N 0 2 199.279 1.030 10 0 ADAELN Cc1cc(O)ccc1S 37593983 571786731 /nfs/dbraw/zinc/78/67/31/571786731.db2.gz GMLJPYJTJXEGAE-UHFFFAOYSA-N 0 2 140.207 1.989 10 0 ADAELN CC[C@@H](OC)C1=NC(=O)CN1 233899680 571788167 /nfs/dbraw/zinc/78/81/67/571788167.db2.gz MVKATNJWNDVUQF-RXMQYKEDSA-N 0 2 156.185 1.213 10 0 ADAELN CCC(=O)c1c(C(=O)O)[nH]c(C)c1C 37624411 571788569 /nfs/dbraw/zinc/78/85/69/571788569.db2.gz LRGNTUAGXLYQRR-UHFFFAOYSA-N 0 2 195.218 1.922 10 0 ADAELN C/C(=C\C(=O)[O-])C[NH2+]N1CCCCC1 235726717 571801097 /nfs/dbraw/zinc/80/10/97/571801097.db2.gz WXXKQTDNOZMSSR-VQHVLOKHSA-N 0 2 198.266 1.008 10 0 ADAELN CCn1cc(C(O)=CC(C)=O)cn1 105915556 571801218 /nfs/dbraw/zinc/80/12/18/571801218.db2.gz WOWZZRREIIOIRN-UHFFFAOYSA-N 0 2 180.207 1.065 10 0 ADAELN CC(C)(CCC(=O)[O-])n1cc[nH+]c1 39387148 571813522 /nfs/dbraw/zinc/81/35/22/571813522.db2.gz DLAMJVRRBAUDGF-UHFFFAOYSA-N 0 2 182.223 1.483 10 0 ADAELN CCn1cc[nH+]c1[C@@H](C)CC(=O)[O-] 75855554 571815240 /nfs/dbraw/zinc/81/52/40/571815240.db2.gz KIRMJWDXSYZREF-ZETCQYMHSA-N 0 2 182.223 1.481 10 0 ADAELN CCn1cc[nH+]c1[C@H](C)CC(=O)[O-] 75855555 571818321 /nfs/dbraw/zinc/81/83/21/571818321.db2.gz KIRMJWDXSYZREF-SSDOTTSWSA-N 0 2 182.223 1.481 10 0 ADAELN Cc1ccc([C@@H]2OC(=O)NC2=O)cc1 27873026 571820666 /nfs/dbraw/zinc/82/06/66/571820666.db2.gz YDBXXANXIVZRNL-QMMMGPOBSA-N 0 2 191.186 1.303 10 0 ADAELN Cc1ccc([C@H]2OC(=O)NC2=O)cc1 27873034 571822907 /nfs/dbraw/zinc/82/29/07/571822907.db2.gz YDBXXANXIVZRNL-MRVPVSSYSA-N 0 2 191.186 1.303 10 0 ADAELN COCCCCn1c[nH+]c(C(=O)[O-])c1 234622866 571825742 /nfs/dbraw/zinc/82/57/42/571825742.db2.gz OLMRNOCIVGTXKS-UHFFFAOYSA-N 0 2 198.222 1.008 10 0 ADAELN C[C@H](CC(=O)[O-])[NH2+]c1ccccc1O 5529992 571840895 /nfs/dbraw/zinc/84/08/95/571840895.db2.gz PUOIIRDLNKNURS-SSDOTTSWSA-N 0 2 195.218 1.667 10 0 ADAELN CN(C)C(=O)Cc1ccc(S)cc1 234223028 571841453 /nfs/dbraw/zinc/84/14/53/571841453.db2.gz QQVANQSHRDMURS-UHFFFAOYSA-N 0 2 195.287 1.606 10 0 ADAELN CCc1[nH]cc(C=CC(=O)[O-])[nH+]1 143865085 571844336 /nfs/dbraw/zinc/84/43/36/571844336.db2.gz LZDYOMMSHROWQE-ARJAWSKDSA-N 0 2 166.180 1.070 10 0 ADAELN Cc1ccc(-c2nncc(=O)[nH]2)cc1 38338775 571844511 /nfs/dbraw/zinc/84/45/11/571844511.db2.gz WVVSRUAVYZGKMP-UHFFFAOYSA-N 0 2 187.202 1.553 10 0 ADAELN O=c1[nH]nnc2c1[nH]c1ccccc12 38416317 571846374 /nfs/dbraw/zinc/84/63/74/571846374.db2.gz RWUGYYZBDAGWQN-UHFFFAOYSA-N 0 2 186.174 1.212 10 0 ADAELN Cc1ccc(O)cc1S 38391901 571846915 /nfs/dbraw/zinc/84/69/15/571846915.db2.gz QZAQEDZALWEBHR-UHFFFAOYSA-N 0 2 140.207 1.989 10 0 ADAELN N#[N+]c1ccc(O)c(C(=O)[O-])c1 5784788 571846985 /nfs/dbraw/zinc/84/69/85/571846985.db2.gz VYRRSPJGXCHDEF-UHFFFAOYSA-O 0 2 165.128 1.575 10 0 ADAELN CC[C@@H]1C[C@@H]1n1c(CO)n[nH]c1=S 233926648 571852337 /nfs/dbraw/zinc/85/23/37/571852337.db2.gz CEVYHWOYBARIBN-RITPCOANSA-N 0 2 199.279 1.030 10 0 ADAELN CC[C@@H]1C[C@H]1n1c(CO)n[nH]c1=S 233925201 571853498 /nfs/dbraw/zinc/85/34/98/571853498.db2.gz CEVYHWOYBARIBN-PHDIDXHHSA-N 0 2 199.279 1.030 10 0 ADAELN CCO[C@H](C)Cn1c[nH+]c(C(=O)[O-])c1 300723483 571854947 /nfs/dbraw/zinc/85/49/47/571854947.db2.gz DSBMJSMVTKAFDY-SSDOTTSWSA-N 0 2 198.222 1.006 10 0 ADAELN O=C([O-])c1cn(CCC2CCC2)c[nH+]1 300722779 571855191 /nfs/dbraw/zinc/85/51/91/571855191.db2.gz DJPMMEGEOYVVFH-UHFFFAOYSA-N 0 2 194.234 1.772 10 0 ADAELN CCO[C@@H](C)Cn1c[nH+]c(C(=O)[O-])c1 300723486 571856366 /nfs/dbraw/zinc/85/63/66/571856366.db2.gz DSBMJSMVTKAFDY-ZETCQYMHSA-N 0 2 198.222 1.006 10 0 ADAELN COc1cc[nH+]cc1/C=C\C(=O)[O-] 211705272 571858829 /nfs/dbraw/zinc/85/88/29/571858829.db2.gz HXEONJGYWDQKRO-IHWYPQMZSA-N 0 2 179.175 1.188 10 0 ADAELN CC(C)CCc1cc(=O)[nH]o1 38995674 571867578 /nfs/dbraw/zinc/86/75/78/571867578.db2.gz HXVJQVLSGXGIGU-UHFFFAOYSA-N 0 2 155.197 1.969 10 0 ADAELN CCC[C@@H]1SC(=O)NC1=O 38891741 571863356 /nfs/dbraw/zinc/86/33/56/571863356.db2.gz ZTOYVUPKRWUHDW-BYPYZUCNSA-N 0 2 159.210 1.138 10 0 ADAELN CCC[C@H]1SC(=O)NC1=O 38891739 571863618 /nfs/dbraw/zinc/86/36/18/571863618.db2.gz ZTOYVUPKRWUHDW-SCSAIBSYSA-N 0 2 159.210 1.138 10 0 ADAELN O=c1oc2cc(O)c(F)cc2s1 38950239 571865281 /nfs/dbraw/zinc/86/52/81/571865281.db2.gz ZGEUXCCJKFNJTB-UHFFFAOYSA-N 0 2 186.163 1.699 10 0 ADAELN C[C@H](Cn1c[nH+]c(C(=O)[O-])c1)C1CC1 300733593 571866828 /nfs/dbraw/zinc/86/68/28/571866828.db2.gz JXYDNYUSSFEXSC-SSDOTTSWSA-N 0 2 194.234 1.627 10 0 ADAELN CC1(C)CC(=O)C(F)C(=O)C1 139030124 571868558 /nfs/dbraw/zinc/86/85/58/571868558.db2.gz DOCYFRZQBSQQII-UHFFFAOYSA-N 0 2 158.172 1.283 10 0 ADAELN CCCCc1cc(=O)[nH]o1 38995551 571869045 /nfs/dbraw/zinc/86/90/45/571869045.db2.gz COJOQIBKKJIHLX-UHFFFAOYSA-N 0 2 141.170 1.723 10 0 ADAELN O=C([O-])c1cn(CCC2CC2)c[nH+]1 300739999 571870497 /nfs/dbraw/zinc/87/04/97/571870497.db2.gz ATCYVKCBTUWFGM-UHFFFAOYSA-N 0 2 180.207 1.381 10 0 ADAELN O=C([O-])c1cn(CCCC2CC2)c[nH+]1 300739846 571871157 /nfs/dbraw/zinc/87/11/57/571871157.db2.gz MUGLJIXDJHZTGN-UHFFFAOYSA-N 0 2 194.234 1.772 10 0 ADAELN CCC[C@@H]1C[C@H]1n1c[nH+]c(C(=O)[O-])c1 300741530 571873290 /nfs/dbraw/zinc/87/32/90/571873290.db2.gz NNMMRXOBBDKVDT-VXNVDRBHSA-N 0 2 194.234 1.942 10 0 ADAELN CCC[C@H]1C[C@@H]1n1c[nH+]c(C(=O)[O-])c1 300741528 571873477 /nfs/dbraw/zinc/87/34/77/571873477.db2.gz NNMMRXOBBDKVDT-CBAPKCEASA-N 0 2 194.234 1.942 10 0 ADAELN C/C=C/CCn1c[nH+]c(C(=O)[O-])c1 300748089 571873572 /nfs/dbraw/zinc/87/35/72/571873572.db2.gz PYRXPXWUVYEMDA-NSCUHMNNSA-N 0 2 180.207 1.548 10 0 ADAELN CCC[C@@H]1C[C@@H]1n1c[nH+]c(C(=O)[O-])c1 300741527 571873920 /nfs/dbraw/zinc/87/39/20/571873920.db2.gz NNMMRXOBBDKVDT-APPZFPTMSA-N 0 2 194.234 1.942 10 0 ADAELN Cc1cc(O)c(Cl)c(=O)o1 6666384 571874894 /nfs/dbraw/zinc/87/48/94/571874894.db2.gz LJSMOHZEUWBYBT-UHFFFAOYSA-N 0 2 160.556 1.307 10 0 ADAELN CC[N@@H+](/C=C\C(=O)[O-])Cc1ccco1 211621001 571876621 /nfs/dbraw/zinc/87/66/21/571876621.db2.gz QJICBJVTFMTAPH-WAYWQWQTSA-N 0 2 195.218 1.700 10 0 ADAELN CC[N@H+](/C=C\C(=O)[O-])Cc1ccco1 211621001 571876624 /nfs/dbraw/zinc/87/66/24/571876624.db2.gz QJICBJVTFMTAPH-WAYWQWQTSA-N 0 2 195.218 1.700 10 0 ADAELN CCCc1[nH]oc(=O)c1C(C)=O 39072473 571878254 /nfs/dbraw/zinc/87/82/54/571878254.db2.gz ZGJWSKSRWDFWKT-UHFFFAOYSA-N 0 2 169.180 1.535 10 0 ADAELN Cc1[nH]c(C(=O)[O-])[nH+]c1C(C)(C)C 145126302 571880591 /nfs/dbraw/zinc/88/05/91/571880591.db2.gz QLCTYNFGDNMBGR-UHFFFAOYSA-N 0 2 182.223 1.714 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])[nH]c1C(C)(C)C 145126302 571880594 /nfs/dbraw/zinc/88/05/94/571880594.db2.gz QLCTYNFGDNMBGR-UHFFFAOYSA-N 0 2 182.223 1.714 10 0 ADAELN O=C([O-])[C@H]1C[N@@H+]1C1CCCCC1 39058765 571894804 /nfs/dbraw/zinc/89/48/04/571894804.db2.gz ZLDAIFJTBIYXHV-HNHGDDPOSA-N 0 2 169.224 1.088 10 0 ADAELN O=C([O-])[C@H]1C[N@H+]1C1CCCCC1 39058765 571894808 /nfs/dbraw/zinc/89/48/08/571894808.db2.gz ZLDAIFJTBIYXHV-HNHGDDPOSA-N 0 2 169.224 1.088 10 0 ADAELN O=[P@@]([O-])(O)C[NH2+]C1CCCCC1 139187675 571895712 /nfs/dbraw/zinc/89/57/12/571895712.db2.gz WACLXTKURGITFM-UHFFFAOYSA-N 0 2 193.183 1.044 10 0 ADAELN O=[P@]([O-])(O)C[NH2+]C1CCCCC1 139187675 571895715 /nfs/dbraw/zinc/89/57/15/571895715.db2.gz WACLXTKURGITFM-UHFFFAOYSA-N 0 2 193.183 1.044 10 0 ADAELN O=C([O-])[C@@H]1C[N@@H+]1C1CCCCC1 39058766 571896419 /nfs/dbraw/zinc/89/64/19/571896419.db2.gz ZLDAIFJTBIYXHV-PEHGTWAWSA-N 0 2 169.224 1.088 10 0 ADAELN O=C([O-])[C@@H]1C[N@H+]1C1CCCCC1 39058766 571896423 /nfs/dbraw/zinc/89/64/23/571896423.db2.gz ZLDAIFJTBIYXHV-PEHGTWAWSA-N 0 2 169.224 1.088 10 0 ADAELN O=c1c(S)ccccc1Cl 39128398 571897881 /nfs/dbraw/zinc/89/78/81/571897881.db2.gz GKCAFNFYYMPCAZ-UHFFFAOYSA-N 0 2 172.636 1.989 10 0 ADAELN O=Nc1cc(F)c(O)c(F)c1O 39128414 571897894 /nfs/dbraw/zinc/89/78/94/571897894.db2.gz PVACPSZDHFEIAP-UHFFFAOYSA-N 0 2 175.090 1.774 10 0 ADAELN Oc1cc(O)c(Cl)nc1Cl 39128389 571898040 /nfs/dbraw/zinc/89/80/40/571898040.db2.gz FKZNEEVUEJZQFC-UHFFFAOYSA-N 0 2 179.990 1.800 10 0 ADAELN Oc1cc(F)c(O)c(F)c1F 39128080 571898601 /nfs/dbraw/zinc/89/86/01/571898601.db2.gz QGPNCAAQXZRRMR-UHFFFAOYSA-N 0 2 164.082 1.515 10 0 ADAELN O=Nc1ccc(O)c(F)c1O 39125682 571898749 /nfs/dbraw/zinc/89/87/49/571898749.db2.gz YPTNRZCADLLCBL-UHFFFAOYSA-N 0 2 157.100 1.635 10 0 ADAELN CCSCc1cc(=O)[nH]o1 39113045 571899143 /nfs/dbraw/zinc/89/91/43/571899143.db2.gz FRQUNHWEDFGVAD-UHFFFAOYSA-N 0 2 159.210 1.633 10 0 ADAELN CCC1(Cn2c[nH+]c(C(=O)[O-])c2)CC1 300763357 571900855 /nfs/dbraw/zinc/90/08/55/571900855.db2.gz XHJWXNJRQAABTD-UHFFFAOYSA-N 0 2 194.234 1.772 10 0 ADAELN COC(C)(C)Cn1c[nH+]c(C(=O)[O-])c1 300769243 571906362 /nfs/dbraw/zinc/90/63/62/571906362.db2.gz ZFSBWFGUOQIBGO-UHFFFAOYSA-N 0 2 198.222 1.006 10 0 ADAELN O=C1N[C@@H](c2ccco2)C1(F)F 39168419 571906213 /nfs/dbraw/zinc/90/62/13/571906213.db2.gz FUYRTUFIBGOHJB-YFKPBYRVSA-N 0 2 173.118 1.086 10 0 ADAELN c1cnc(Nc2nccs2)nc1 39194313 571907561 /nfs/dbraw/zinc/90/75/61/571907561.db2.gz AZBNUSYSAPQHQI-UHFFFAOYSA-N 0 2 178.220 1.677 10 0 ADAELN Cc1ccc(S)c(O)c1 39205398 571910669 /nfs/dbraw/zinc/91/06/69/571910669.db2.gz SXLBJFAJTHUSQF-UHFFFAOYSA-N 0 2 140.207 1.989 10 0 ADAELN Cc1cc(=O)n2nc(C(C)C)[nH]c2n1 9605966 571912926 /nfs/dbraw/zinc/91/29/26/571912926.db2.gz WCBJYRWGIUTUDN-UHFFFAOYSA-N 0 2 192.222 1.262 10 0 ADAELN C[C@H](Cn1cc[nH+]c1)Nc1[nH]cc[nH+]1 235458830 571915330 /nfs/dbraw/zinc/91/53/30/571915330.db2.gz LUEHJXMMTYKWGB-MRVPVSSYSA-N 0 2 191.238 1.107 10 0 ADAELN O=C1CCC1=C(O)c1ccccc1 39277562 571919097 /nfs/dbraw/zinc/91/90/97/571919097.db2.gz XMRVMWIGCAWPME-VIFPVBQESA-N 0 2 174.199 1.848 10 0 ADAELN Cc1cc([C@@H]2OC(=O)NC2=O)c(C)o1 39350325 571925148 /nfs/dbraw/zinc/92/51/48/571925148.db2.gz YCDMEFQZHKVPQJ-ZETCQYMHSA-N 0 2 195.174 1.204 10 0 ADAELN O=C([O-])/C=C\c1ccn2cc[nH+]c2c1 687680742 571928032 /nfs/dbraw/zinc/92/80/32/571928032.db2.gz YKNGJYHUCWZLAO-UPHRSURJSA-N 0 2 188.186 1.432 10 0 ADAELN C[C@@H]1C=CCC[C@@H]1[C@H]1OC(=O)NC1=O 39435586 571928478 /nfs/dbraw/zinc/92/84/78/571928478.db2.gz QUDTZHCDUVNBBT-GJMOJQLCSA-N 0 2 195.218 1.224 10 0 ADAELN O=C([O-])/C=C\C[NH2+]c1ccc(O)cc1 687681434 571929339 /nfs/dbraw/zinc/92/93/39/571929339.db2.gz VUUROQZKKXCPGK-UPHRSURJSA-N 0 2 193.202 1.445 10 0 ADAELN O=c1cc(Cl)nc2cc[nH]n12 39651376 571936917 /nfs/dbraw/zinc/93/69/17/571936917.db2.gz HQXDLDPDPCUKGD-UHFFFAOYSA-N 0 2 169.571 1.088 10 0 ADAELN O=C([O-])[C@H]1CCc2cc(O)ccc2[NH2+]1 39613155 571933275 /nfs/dbraw/zinc/93/32/75/571933275.db2.gz XKWPEEARLOQHOY-SECBINFHSA-N 0 2 193.202 1.204 10 0 ADAELN O=C([O-])[C@@H]1CCc2cc(O)ccc2[NH2+]1 39613156 571934120 /nfs/dbraw/zinc/93/41/20/571934120.db2.gz XKWPEEARLOQHOY-VIFPVBQESA-N 0 2 193.202 1.204 10 0 ADAELN CCc1ccc2c(O)cnn2c1 39631592 571936719 /nfs/dbraw/zinc/93/67/19/571936719.db2.gz XZNMNVUFYGXVJH-UHFFFAOYSA-N 0 2 162.192 1.602 10 0 ADAELN Cc1coc2cc(O)ccc2c1=O 39644683 571937288 /nfs/dbraw/zinc/93/72/88/571937288.db2.gz FWOKQMRLMJNHPM-UHFFFAOYSA-N 0 2 176.171 1.807 10 0 ADAELN CN(C)c1[nH+]cccc1/C=C/C(=O)[O-] 234289552 571941287 /nfs/dbraw/zinc/94/12/87/571941287.db2.gz UTSRHGRRBSCFSR-AATRIKPKSA-N 0 2 192.218 1.245 10 0 ADAELN O=C1NC(=O)Nc2ccccc2N1 196403887 571944472 /nfs/dbraw/zinc/94/44/72/571944472.db2.gz XMTQGZPKKGRVED-UHFFFAOYSA-N 0 2 177.163 1.354 10 0 ADAELN O=C1OC(=S)N[C@H]1c1ccccc1 196415629 571945209 /nfs/dbraw/zinc/94/52/09/571945209.db2.gz VGVQINMHFIQYHA-ZETCQYMHSA-N 0 2 193.227 1.159 10 0 ADAELN CCn1c[nH+]cc1/C=C/C=C/C(=O)[O-] 300809262 571947759 /nfs/dbraw/zinc/94/77/59/571947759.db2.gz WYFIFAFPLVDWNG-GGWOSOGESA-N 0 2 192.218 1.557 10 0 ADAELN CC(=O)C=C(O)c1cccc(N)c1 139619812 571953137 /nfs/dbraw/zinc/95/31/37/571953137.db2.gz TZHLUHDZBKYCJR-UHFFFAOYSA-N 0 2 177.203 1.431 10 0 ADAELN Cc1ccc(F)c2[nH]c(=O)c(O)cc12 139656349 571953757 /nfs/dbraw/zinc/95/37/57/571953757.db2.gz XGIBSBBXRITNOY-UHFFFAOYSA-N 0 2 193.177 1.681 10 0 ADAELN CCC1NC([C@H]2C[C@@H]2C)=NC1=O 234315249 571955198 /nfs/dbraw/zinc/95/51/98/571955198.db2.gz ZQMBEUDGUNVYPV-WDSKDSINSA-N 0 2 166.224 1.801 10 0 ADAELN CCC1NC([C@H]2C[C@H]2C)=NC1=O 234315263 571955341 /nfs/dbraw/zinc/95/53/41/571955341.db2.gz ZQMBEUDGUNVYPV-RITPCOANSA-N 0 2 166.224 1.801 10 0 ADAELN CCC1NC(C2CCOCC2)=NC1=O 234313340 571955906 /nfs/dbraw/zinc/95/59/06/571955906.db2.gz KZZAYIHDOMXNFP-UHFFFAOYSA-N 0 2 196.250 1.572 10 0 ADAELN CCC1NC(C2CCC2)=NC1=O 234313257 571955937 /nfs/dbraw/zinc/95/59/37/571955937.db2.gz UESLZPVTFIIGTR-UHFFFAOYSA-N 0 2 166.224 1.945 10 0 ADAELN CCC1NC([C@@H]2C[C@H]2C)=NC1=O 234314751 571956166 /nfs/dbraw/zinc/95/61/66/571956166.db2.gz ZQMBEUDGUNVYPV-PHDIDXHHSA-N 0 2 166.224 1.801 10 0 ADAELN CCC1NC(c2cccnc2)=NC1=O 234316989 571958668 /nfs/dbraw/zinc/95/86/68/571958668.db2.gz NGGWJONCNXUFQR-UHFFFAOYSA-N 0 2 189.218 1.740 10 0 ADAELN CCC1NC(c2cncn2C)=NC1=O 234317248 571959188 /nfs/dbraw/zinc/95/91/88/571959188.db2.gz CUZYLIOOGPZZFC-UHFFFAOYSA-N 0 2 192.222 1.078 10 0 ADAELN O=c1[nH]c2cc(F)ccc2cc1O 40827681 571959597 /nfs/dbraw/zinc/95/95/97/571959597.db2.gz DIUYMCVADDVTRZ-UHFFFAOYSA-N 0 2 179.150 1.373 10 0 ADAELN Cc1cccc2[nH]c(C(=O)O)c(N)c12 214591935 571959953 /nfs/dbraw/zinc/95/99/53/571959953.db2.gz BYNWRUGMAGXOMR-UHFFFAOYSA-N 0 2 190.202 1.757 10 0 ADAELN Cc1ccc2c(N)c(C(=O)O)[nH]c2c1 214591856 571960686 /nfs/dbraw/zinc/96/06/86/571960686.db2.gz SPVVUMUUBAWNLY-UHFFFAOYSA-N 0 2 190.202 1.757 10 0 ADAELN Cc1cccc2c1[nH+]cn2CC(=O)[O-] 214592017 571960873 /nfs/dbraw/zinc/96/08/73/571960873.db2.gz BXOXWYQTOZOJSJ-UHFFFAOYSA-N 0 2 190.202 1.429 10 0 ADAELN O=c1[nH]c2cc(Cl)ccc2cc1O 40836251 571961251 /nfs/dbraw/zinc/96/12/51/571961251.db2.gz ULWQHHHSTMVRFZ-UHFFFAOYSA-N 0 2 195.605 1.887 10 0 ADAELN O=c1[nH]c2c(Cl)cccc2cc1O 40829585 571962544 /nfs/dbraw/zinc/96/25/44/571962544.db2.gz VGEABQRORWAAST-UHFFFAOYSA-N 0 2 195.605 1.887 10 0 ADAELN O=c1[nH]c2cccc(Cl)c2cc1O 40955244 571964438 /nfs/dbraw/zinc/96/44/38/571964438.db2.gz ZSDKFSDQDDGDRA-UHFFFAOYSA-N 0 2 195.605 1.887 10 0 ADAELN CCS(=O)(=O)c1ccccc1O 32180045 571970084 /nfs/dbraw/zinc/97/00/84/571970084.db2.gz KHHGIIHTPAPSIV-UHFFFAOYSA-N 0 2 186.232 1.186 10 0 ADAELN COc1c(O)cc(F)c(C=O)c1F 32223391 571973610 /nfs/dbraw/zinc/97/36/10/571973610.db2.gz XCGGYDMDMRNJKQ-UHFFFAOYSA-N 0 2 188.129 1.492 10 0 ADAELN Cc1cc(O)c(C=O)c(O)c1C=O 32221441 571973915 /nfs/dbraw/zinc/97/39/15/571973915.db2.gz URPZJXUEQPBEPM-UHFFFAOYSA-N 0 2 180.159 1.031 10 0 ADAELN COc1c(O)c(F)cc(C=O)c1F 32223389 571973963 /nfs/dbraw/zinc/97/39/63/571973963.db2.gz GWEAVVLBMXFJCM-UHFFFAOYSA-N 0 2 188.129 1.492 10 0 ADAELN Nc1cc(S)ccc1O 32302717 571976299 /nfs/dbraw/zinc/97/62/99/571976299.db2.gz SUXKLWYHMNKHQX-UHFFFAOYSA-N 0 2 141.195 1.263 10 0 ADAELN O=Cc1nn(-c2ccccc2)cc1O 32252741 571977343 /nfs/dbraw/zinc/97/73/43/571977343.db2.gz CNUDNCMTEIDBFT-UHFFFAOYSA-N 0 2 188.186 1.390 10 0 ADAELN O=CC1=NN(c2ccccc2)CC1=O 32252741 571977347 /nfs/dbraw/zinc/97/73/47/571977347.db2.gz CNUDNCMTEIDBFT-UHFFFAOYSA-N 0 2 188.186 1.390 10 0 ADAELN O=C([O-])c1c(O)ccc2c[nH+]ccc12 32501160 571981424 /nfs/dbraw/zinc/98/14/24/571981424.db2.gz UKKILVAECYLHNP-UHFFFAOYSA-N 0 2 189.170 1.639 10 0 ADAELN CC[C@@H](COC)n1c[nH+]c(C(=O)[O-])c1 300842494 571984430 /nfs/dbraw/zinc/98/44/30/571984430.db2.gz DKFMRAGGFCZSQY-ZETCQYMHSA-N 0 2 198.222 1.179 10 0 ADAELN CC[C@H](COC)n1c[nH+]c(C(=O)[O-])c1 300842492 571984681 /nfs/dbraw/zinc/98/46/81/571984681.db2.gz DKFMRAGGFCZSQY-SSDOTTSWSA-N 0 2 198.222 1.179 10 0 ADAELN C[C@@H](CC1CC1)n1c[nH+]c(C(=O)[O-])c1 300849807 571985405 /nfs/dbraw/zinc/98/54/05/571985405.db2.gz FDRFNSCDDSGHMO-ZETCQYMHSA-N 0 2 194.234 1.942 10 0 ADAELN C[C@H](CC1CC1)n1c[nH+]c(C(=O)[O-])c1 300849803 571985565 /nfs/dbraw/zinc/98/55/65/571985565.db2.gz FDRFNSCDDSGHMO-SSDOTTSWSA-N 0 2 194.234 1.942 10 0 ADAELN C[C@]1(c2cccs2)OC(=O)NC1=O 41598579 571987400 /nfs/dbraw/zinc/98/74/00/571987400.db2.gz CCUAPILGDSFMAW-MRVPVSSYSA-N 0 2 197.215 1.230 10 0 ADAELN C[C@@]1(c2cccs2)OC(=O)NC1=O 41598575 571988061 /nfs/dbraw/zinc/98/80/61/571988061.db2.gz CCUAPILGDSFMAW-QMMMGPOBSA-N 0 2 197.215 1.230 10 0 ADAELN CCCc1[nH+]c(C(=O)[O-])c2n1CCC2 219432982 571988240 /nfs/dbraw/zinc/98/82/40/571988240.db2.gz RYLARHRXSGPWOR-UHFFFAOYSA-N 0 2 194.234 1.480 10 0 ADAELN O=C1C=C(Cc2ccccc2)[C@@H](O)O1 206892900 571988777 /nfs/dbraw/zinc/98/87/77/571988777.db2.gz KKZHYMQNFJWJGU-NSHDSACASA-N 0 2 190.198 1.031 10 0 ADAELN O=C1C=C(Cc2ccccc2)[C@H](O)O1 206892944 571990463 /nfs/dbraw/zinc/99/04/63/571990463.db2.gz KKZHYMQNFJWJGU-LLVKDONJSA-N 0 2 190.198 1.031 10 0 ADAELN CC(C)c1[nH]c(CC(=O)[O-])c[nH+]1 39104236 571992581 /nfs/dbraw/zinc/99/25/81/571992581.db2.gz URMMYBWJJRJLON-UHFFFAOYSA-N 0 2 168.196 1.160 10 0 ADAELN CC(C)c1cnc2c(O)cnn2c1 219491613 571993721 /nfs/dbraw/zinc/99/37/21/571993721.db2.gz CFAMUUZSNOTRTA-UHFFFAOYSA-N 0 2 177.207 1.558 10 0 ADAELN O=C([O-])[C@@H](Nc1cccc[nH+]1)C1CC1 687696333 571993908 /nfs/dbraw/zinc/99/39/08/571993908.db2.gz AKOQMIKQLGTCGW-VIFPVBQESA-N 0 2 192.218 1.357 10 0 ADAELN CC[C@H](C(=[NH2+])NO)[N@H+]1C[C@@H]2CC[C@H]1C2 687771571 571996400 /nfs/dbraw/zinc/99/64/00/571996400.db2.gz ZJPGMNHOPHYADN-HRDYMLBCSA-N 0 2 197.282 1.205 10 0 ADAELN CC[C@@H](C(=[NH2+])NO)[N@H+]1C[C@@H]2CC[C@H]1C2 687771572 571996922 /nfs/dbraw/zinc/99/69/22/571996922.db2.gz ZJPGMNHOPHYADN-VGMNWLOBSA-N 0 2 197.282 1.205 10 0 ADAELN CCO[C@H](C)C1=NC(=O)C(C)N1 233766035 571997031 /nfs/dbraw/zinc/99/70/31/571997031.db2.gz PGXTTXBMFBTJTI-ZCFIWIBFSA-N 0 2 170.212 1.521 10 0 ADAELN O=C([O-])c1cc2c([nH]1)[nH+]c1n2CCC1 74273479 571997072 /nfs/dbraw/zinc/99/70/72/571997072.db2.gz LNDDZCPDFFSHLI-UHFFFAOYSA-N 0 2 191.190 1.009 10 0 ADAELN CCCCCc1c(C(=O)[O-])[nH+]cn1C 219539324 571999346 /nfs/dbraw/zinc/99/93/46/571999346.db2.gz IUUIVMWFUXFJIU-UHFFFAOYSA-N 0 2 196.250 1.851 10 0 ADAELN CC(C)[C@H](C)Cn1c[nH+]c(C(=O)[O-])c1 300874146 571999539 /nfs/dbraw/zinc/99/95/39/571999539.db2.gz HYKMOKPGXWKPQK-MRVPVSSYSA-N 0 2 196.250 1.873 10 0 ADAELN S=c1[nH][nH]c(=S)o1 34301024 572005029 /nfs/dbraw/zinc/00/50/29/572005029.db2.gz IPBSAENIOZDPPM-UHFFFAOYSA-N 0 2 134.185 1.021 10 0 ADAELN Cc1ccccc1C(O)=CC(N)=O 14592885 572009584 /nfs/dbraw/zinc/00/95/84/572009584.db2.gz KXQWCRLRAIPWKX-UHFFFAOYSA-N 0 2 177.203 1.053 10 0 ADAELN CC[C@H](C)n1[nH]c2c(c1=O)COCC2 234020860 572021758 /nfs/dbraw/zinc/02/17/58/572021758.db2.gz TYBGXEHIKCWXLX-ZETCQYMHSA-N 0 2 196.250 1.632 10 0 ADAELN CC[C@H](Cc1[nH+]ccn1C)C(=O)[O-] 82395361 572023077 /nfs/dbraw/zinc/02/30/77/572023077.db2.gz DCYBUOAFSIBRQX-SSDOTTSWSA-N 0 2 182.223 1.073 10 0 ADAELN Cn1c(C(=O)O)c(N)c2sccc21 75465518 572023567 /nfs/dbraw/zinc/02/35/67/572023567.db2.gz MKFQYTAICUAPOP-UHFFFAOYSA-N 0 2 196.231 1.520 10 0 ADAELN COCC[C@@H](C)[NH2+]Cc1c[nH+]c(C)[nH]1 82394901 572024488 /nfs/dbraw/zinc/02/44/88/572024488.db2.gz HIEUUXZIOYIYJQ-MRVPVSSYSA-N 0 2 197.282 1.233 10 0 ADAELN CC[C@@H](Cc1[nH+]ccn1C)C(=O)[O-] 82395360 572024453 /nfs/dbraw/zinc/02/44/53/572024453.db2.gz DCYBUOAFSIBRQX-ZETCQYMHSA-N 0 2 182.223 1.073 10 0 ADAELN C[C@H]([NH2+]Cc1c[nH+]c[nH]1)C1(C)CC1 82394764 572024987 /nfs/dbraw/zinc/02/49/87/572024987.db2.gz PZJHJTKKUSPYLG-QMMMGPOBSA-N 0 2 179.267 1.688 10 0 ADAELN COCC[C@H](C)[NH2+]Cc1c[nH+]c(C)[nH]1 82394899 572025062 /nfs/dbraw/zinc/02/50/62/572025062.db2.gz HIEUUXZIOYIYJQ-QMMMGPOBSA-N 0 2 197.282 1.233 10 0 ADAELN CC(C)[C@H](Cc1[nH+]ccn1C)C(=O)[O-] 82385816 572025402 /nfs/dbraw/zinc/02/54/02/572025402.db2.gz CRKZMNMGAHPYCS-QMMMGPOBSA-N 0 2 196.250 1.319 10 0 ADAELN C[C@@H]([NH2+]Cc1c[nH+]c[nH]1)C1(C)CC1 82394766 572025669 /nfs/dbraw/zinc/02/56/69/572025669.db2.gz PZJHJTKKUSPYLG-MRVPVSSYSA-N 0 2 179.267 1.688 10 0 ADAELN CC[NH+](CC)C[C@@]1(F)CCC[NH2+]C1 219686314 572030348 /nfs/dbraw/zinc/03/03/48/572030348.db2.gz HFKARPGUHMXPRA-SNVBAGLBSA-N 0 2 188.290 1.420 10 0 ADAELN CC[NH+](CC)C[C@]1(F)CCC[NH2+]C1 219686239 572031734 /nfs/dbraw/zinc/03/17/34/572031734.db2.gz HFKARPGUHMXPRA-JTQLQIEISA-N 0 2 188.290 1.420 10 0 ADAELN CC(=O)C1=C(O)c2ccn(C)c2CC1 33816613 572037556 /nfs/dbraw/zinc/03/75/56/572037556.db2.gz RUANHZRKJZGKSY-QMMMGPOBSA-N 0 2 191.230 1.359 10 0 ADAELN S=C1NCC(c2ccccc2)=NO1 33843504 572039710 /nfs/dbraw/zinc/03/97/10/572039710.db2.gz DKAIHMDCTZRJBR-UHFFFAOYSA-N 0 2 192.243 1.295 10 0 ADAELN CC1=NN(C)C(=S)NC(=S)C1 33846599 572040218 /nfs/dbraw/zinc/04/02/18/572040218.db2.gz NIIJMSCQEUKSGT-UHFFFAOYSA-N 0 2 187.293 1.311 10 0 ADAELN CCCCC[C@H]1SC(=O)NC1=O 114306016 572045873 /nfs/dbraw/zinc/04/58/73/572045873.db2.gz UGIFYNPGVKXKRK-ZCFIWIBFSA-N 0 2 187.264 1.918 10 0 ADAELN Cc1[nH+]c2c(cc1C(=O)[O-])CCCC2 34099179 572055241 /nfs/dbraw/zinc/05/52/41/572055241.db2.gz RFSBNCKARSJRRZ-UHFFFAOYSA-N 0 2 191.230 1.967 10 0 ADAELN CC1=CC(=O)O[C@@H]1[C@H](O)CC(C)C 196454446 572058806 /nfs/dbraw/zinc/05/88/06/572058806.db2.gz XIFGKFFYHUDCEI-SCZZXKLOSA-N 0 2 184.235 1.265 10 0 ADAELN CC1=CC(=O)OC1[C@@H](O)CC(C)C 196454483 572058614 /nfs/dbraw/zinc/05/86/14/572058614.db2.gz XIFGKFFYHUDCEI-WCBMZHEXSA-N 0 2 184.235 1.265 10 0 ADAELN CC1=CC(=O)O[C@H]1[C@@H](O)CC(C)C 196454483 572058619 /nfs/dbraw/zinc/05/86/19/572058619.db2.gz XIFGKFFYHUDCEI-WCBMZHEXSA-N 0 2 184.235 1.265 10 0 ADAELN CC1=CC(=O)OC1[C@H](O)CC(C)C 196454446 572058801 /nfs/dbraw/zinc/05/88/01/572058801.db2.gz XIFGKFFYHUDCEI-SCZZXKLOSA-N 0 2 184.235 1.265 10 0 ADAELN O=C(CCO)Nc1cccc(S)c1 34140645 572058978 /nfs/dbraw/zinc/05/89/78/572058978.db2.gz TVBOFTDBPVXIPQ-UHFFFAOYSA-N 0 2 197.259 1.296 10 0 ADAELN CC1=CC(=O)OC1[C@@H](O)CC(C)C 196454475 572059777 /nfs/dbraw/zinc/05/97/77/572059777.db2.gz XIFGKFFYHUDCEI-WPRPVWTQSA-N 0 2 184.235 1.265 10 0 ADAELN CC1=CC(=O)O[C@@H]1[C@@H](O)CC(C)C 196454475 572059780 /nfs/dbraw/zinc/05/97/80/572059780.db2.gz XIFGKFFYHUDCEI-WPRPVWTQSA-N 0 2 184.235 1.265 10 0 ADAELN Cc1cccc(S)c1NC(N)=O 34154252 572060581 /nfs/dbraw/zinc/06/05/81/572060581.db2.gz XQKNBLCTENHTHM-UHFFFAOYSA-N 0 2 182.248 1.774 10 0 ADAELN COC(=O)Cc1ccc(S)cc1 34212454 572064924 /nfs/dbraw/zinc/06/49/24/572064924.db2.gz NVQIKIDABBHFGT-UHFFFAOYSA-N 0 2 182.244 1.691 10 0 ADAELN C[C@H]1NC(c2cccs2)=NC1=O 42826044 572066405 /nfs/dbraw/zinc/06/64/05/572066405.db2.gz ZFZPJLIEMUAMBV-RXMQYKEDSA-N 0 2 180.232 1.013 10 0 ADAELN CC1NC(c2cccs2)=NC1=O 42826044 572066410 /nfs/dbraw/zinc/06/64/10/572066410.db2.gz ZFZPJLIEMUAMBV-RXMQYKEDSA-N 0 2 180.232 1.013 10 0 ADAELN C[C@@H]1NC(c2cccc(F)c2)=NC1=O 42824168 572066454 /nfs/dbraw/zinc/06/64/54/572066454.db2.gz PBBMAYATDFPUSE-LURJTMIESA-N 0 2 192.193 1.091 10 0 ADAELN CC1NC(c2cccc(F)c2)=NC1=O 42824168 572066457 /nfs/dbraw/zinc/06/64/57/572066457.db2.gz PBBMAYATDFPUSE-LURJTMIESA-N 0 2 192.193 1.091 10 0 ADAELN CC1NC(c2ccc(F)cc2)=NC1=O 42823754 572066579 /nfs/dbraw/zinc/06/65/79/572066579.db2.gz FBWDREMAVNFFDR-LURJTMIESA-N 0 2 192.193 1.091 10 0 ADAELN C[C@@H]1NC(c2ccc(F)cc2)=NC1=O 42823754 572066582 /nfs/dbraw/zinc/06/65/82/572066582.db2.gz FBWDREMAVNFFDR-LURJTMIESA-N 0 2 192.193 1.091 10 0 ADAELN CC1NC(c2ccc(F)cc2)=NC1=O 42823751 572067476 /nfs/dbraw/zinc/06/74/76/572067476.db2.gz FBWDREMAVNFFDR-ZCFIWIBFSA-N 0 2 192.193 1.091 10 0 ADAELN C[C@H]1NC(c2ccc(F)cc2)=NC1=O 42823751 572067479 /nfs/dbraw/zinc/06/74/79/572067479.db2.gz FBWDREMAVNFFDR-ZCFIWIBFSA-N 0 2 192.193 1.091 10 0 ADAELN CC1NC(c2cccs2)=NC1=O 42826047 572067892 /nfs/dbraw/zinc/06/78/92/572067892.db2.gz ZFZPJLIEMUAMBV-YFKPBYRVSA-N 0 2 180.232 1.013 10 0 ADAELN C[C@H]1NC(c2cccc(F)c2)=NC1=O 42824165 572067897 /nfs/dbraw/zinc/06/78/97/572067897.db2.gz PBBMAYATDFPUSE-ZCFIWIBFSA-N 0 2 192.193 1.091 10 0 ADAELN CC1NC(c2cccc(F)c2)=NC1=O 42824165 572067899 /nfs/dbraw/zinc/06/78/99/572067899.db2.gz PBBMAYATDFPUSE-ZCFIWIBFSA-N 0 2 192.193 1.091 10 0 ADAELN O=C1COC(=S)C1 34278488 572068715 /nfs/dbraw/zinc/06/87/15/572068715.db2.gz UPJWQXLKGPLACA-UHFFFAOYSA-N 0 2 116.141 1.274 10 0 ADAELN COC(=S)Nc1ccc(OC)nc1 34277595 572069582 /nfs/dbraw/zinc/06/95/82/572069582.db2.gz MQZNLKZPDHYMNU-UHFFFAOYSA-N 0 2 198.247 1.433 10 0 ADAELN C=CCCOc1cc[nH+]c(C(=O)[O-])c1 36896320 572074494 /nfs/dbraw/zinc/07/44/94/572074494.db2.gz HDKSCKKXFZHUMN-UHFFFAOYSA-N 0 2 193.202 1.735 10 0 ADAELN CC(C)COc1cc[nH+]c(C(=O)[O-])c1 36896288 572074511 /nfs/dbraw/zinc/07/45/11/572074511.db2.gz QNMMRYICCGZUAW-UHFFFAOYSA-N 0 2 195.218 1.815 10 0 ADAELN CC(=O)c1cc(C=O)c(O)cc1O 34372373 572077602 /nfs/dbraw/zinc/07/76/02/572077602.db2.gz PCKQJTULGHNLAO-UHFFFAOYSA-N 0 2 180.159 1.113 10 0 ADAELN O=C1COc2c1ccc(O)c2Cl 34414142 572079132 /nfs/dbraw/zinc/07/91/32/572079132.db2.gz QCNUZKWRPTZNCO-UHFFFAOYSA-N 0 2 184.578 1.621 10 0 ADAELN Oc1cc(F)c(F)c(O)c1F 34413196 572080204 /nfs/dbraw/zinc/08/02/04/572080204.db2.gz ULPUUNVDJJXSRH-UHFFFAOYSA-N 0 2 164.082 1.515 10 0 ADAELN FC(F)(F)c1n[nH]c(=S)o1 16957733 572087174 /nfs/dbraw/zinc/08/71/74/572087174.db2.gz RNCGKCQLASIFQV-UHFFFAOYSA-N 0 2 170.115 1.377 10 0 ADAELN CCC[N@@H+](C)[C@H](C[NH3+])c1ccc(C)o1 37098044 572092870 /nfs/dbraw/zinc/09/28/70/572092870.db2.gz BTYIEIYLILDZFZ-SNVBAGLBSA-N 0 2 196.294 1.930 10 0 ADAELN CCC[N@@H+](C)[C@@H](C[NH3+])c1ccc(C)o1 37098043 572094564 /nfs/dbraw/zinc/09/45/64/572094564.db2.gz BTYIEIYLILDZFZ-JTQLQIEISA-N 0 2 196.294 1.930 10 0 ADAELN O=C1NN=C(CO)C1c1ccccc1 34583291 572095783 /nfs/dbraw/zinc/09/57/83/572095783.db2.gz PGASZKTUHVJHJW-UHFFFAOYSA-N 0 2 190.202 1.275 10 0 ADAELN CC[C@H](OC)C1=NC(=O)CN1 234048082 572105697 /nfs/dbraw/zinc/10/56/97/572105697.db2.gz MVKATNJWNDVUQF-YFKPBYRVSA-N 0 2 156.185 1.213 10 0 ADAELN O=C([O-])[C@@H](F)Cc1[nH+]ccn1C1CC1 711763733 572112404 /nfs/dbraw/zinc/11/24/04/572112404.db2.gz DXLCZJUDJYBOHZ-ZETCQYMHSA-N 0 2 198.197 1.183 10 0 ADAELN C[C@H](CCC1CC1)N=c1[nH]ncs1 398025461 572114147 /nfs/dbraw/zinc/11/41/47/572114147.db2.gz GXKWDDFGFBTANO-SSDOTTSWSA-N 0 2 197.307 1.951 10 0 ADAELN O=C1CCc2c1ccc1[nH]nnc21 35033531 572116859 /nfs/dbraw/zinc/11/68/59/572116859.db2.gz OTRGHFMJBYMHQT-UHFFFAOYSA-N 0 2 173.175 1.087 10 0 ADAELN CC(C)c1[nH]c(CCC(=O)[O-])c[nH+]1 71494015 572121317 /nfs/dbraw/zinc/12/13/17/572121317.db2.gz XOFRWCMQBKBVAW-UHFFFAOYSA-N 0 2 182.223 1.550 10 0 ADAELN CC(C)c1[nH]cc(CCC(=O)[O-])[nH+]1 71494015 572121318 /nfs/dbraw/zinc/12/13/18/572121318.db2.gz XOFRWCMQBKBVAW-UHFFFAOYSA-N 0 2 182.223 1.550 10 0 ADAELN CCC[C@@H](C)[C@H]([NH3+])c1c[nH+]cn1C 300350530 572137858 /nfs/dbraw/zinc/13/78/58/572137858.db2.gz WKFBEJULJIJYLC-SCZZXKLOSA-N 0 2 181.283 1.856 10 0 ADAELN CCCc1cc2[nH+]c(C(=O)[O-])cn2[nH]1 249725040 572153200 /nfs/dbraw/zinc/15/32/00/572153200.db2.gz RLYQIBJZGJWKDY-UHFFFAOYSA-N 0 2 193.206 1.313 10 0 ADAELN COc1ccc(N)cc1S 35530607 572177826 /nfs/dbraw/zinc/17/78/26/572177826.db2.gz GSNQLIQZRFUTKI-UHFFFAOYSA-N 0 2 155.222 1.566 10 0 ADAELN CCOC[C@@H](C)n1c[nH+]c(C(=O)[O-])c1 300967116 572185821 /nfs/dbraw/zinc/18/58/21/572185821.db2.gz RQNSBTCWLGQXSN-SSDOTTSWSA-N 0 2 198.222 1.179 10 0 ADAELN CCOC[C@H](C)n1c[nH+]c(C(=O)[O-])c1 300967117 572186257 /nfs/dbraw/zinc/18/62/57/572186257.db2.gz RQNSBTCWLGQXSN-ZETCQYMHSA-N 0 2 198.222 1.179 10 0 ADAELN CCCn1c[nH+]cc1CCC(=O)[O-] 83119950 572187634 /nfs/dbraw/zinc/18/76/34/572187634.db2.gz AIZXIPJIXTVSKH-UHFFFAOYSA-N 0 2 182.223 1.310 10 0 ADAELN Cc1cc(=O)n2nc(C3CC3)[nH]c2n1 19816175 572199730 /nfs/dbraw/zinc/19/97/30/572199730.db2.gz ODDRJXVGEGMMAJ-UHFFFAOYSA-N 0 2 190.206 1.016 10 0 ADAELN Cc1nn2c(=O)c(C)c(C)[nH]c2c1C 60311104 572201711 /nfs/dbraw/zinc/20/17/11/572201711.db2.gz MVPSQIRDYYEHJQ-UHFFFAOYSA-N 0 2 191.234 1.256 10 0 ADAELN Cc1nc2c(C)c(C)[nH]n2c(=O)c1C 60311104 572201715 /nfs/dbraw/zinc/20/17/15/572201715.db2.gz MVPSQIRDYYEHJQ-UHFFFAOYSA-N 0 2 191.234 1.256 10 0 ADAELN CC(C)N(C)c1[nH+]cccc1C(=O)[O-] 19844981 572203225 /nfs/dbraw/zinc/20/32/25/572203225.db2.gz IYPCJYSDDPHBFM-UHFFFAOYSA-N 0 2 194.234 1.624 10 0 ADAELN CC(C)N(C)c1ccc(C(=O)[O-])c[nH+]1 19844980 572203741 /nfs/dbraw/zinc/20/37/41/572203741.db2.gz COAVKIGTVFJJPH-UHFFFAOYSA-N 0 2 194.234 1.624 10 0 ADAELN O=C(Cc1ccncn1)C(F)(F)F 36404645 572206028 /nfs/dbraw/zinc/20/60/28/572206028.db2.gz PHRAIRUNABSKIH-UHFFFAOYSA-N 0 2 190.124 1.151 10 0 ADAELN Cc1cccc2[nH+]cn(CC(=O)[O-])c12 36372704 572206799 /nfs/dbraw/zinc/20/67/99/572206799.db2.gz UGOSASJQWDONLB-UHFFFAOYSA-N 0 2 190.202 1.429 10 0 ADAELN C[S@](=O)C1=C(O)c2ccccc2C1 36372770 572207701 /nfs/dbraw/zinc/20/77/01/572207701.db2.gz DYVIUMHLYBTZGQ-TVQRCGJNSA-N 0 2 194.255 1.173 10 0 ADAELN C[S@](=O)C1=C(O)c2ccccc2C1 36372768 572207782 /nfs/dbraw/zinc/20/77/82/572207782.db2.gz DYVIUMHLYBTZGQ-NOZJJQNGSA-N 0 2 194.255 1.173 10 0 ADAELN C[C@@H](F)[C@](O)(F)C(F)(F)F 20232463 572210367 /nfs/dbraw/zinc/21/03/67/572210367.db2.gz WIEDRIBSVFPBFK-PWNYCUMCSA-N 0 2 164.073 1.565 10 0 ADAELN O=C1C=C[C@@H](CNc2ccccc2)O1 196463687 572212598 /nfs/dbraw/zinc/21/25/98/572212598.db2.gz LEKRJGOEDYYAKS-JTQLQIEISA-N 0 2 189.214 1.580 10 0 ADAELN O=C1C=CC(CNc2ccccc2)O1 196463687 572212601 /nfs/dbraw/zinc/21/26/01/572212601.db2.gz LEKRJGOEDYYAKS-JTQLQIEISA-N 0 2 189.214 1.580 10 0 ADAELN O=C1C=C[C@H](CNc2ccccc2)O1 196463697 572213092 /nfs/dbraw/zinc/21/30/92/572213092.db2.gz LEKRJGOEDYYAKS-SNVBAGLBSA-N 0 2 189.214 1.580 10 0 ADAELN O=C1C=CC(CNc2ccccc2)O1 196463697 572213096 /nfs/dbraw/zinc/21/30/96/572213096.db2.gz LEKRJGOEDYYAKS-SNVBAGLBSA-N 0 2 189.214 1.580 10 0 ADAELN S=C1N=NC(C[C@H]2C[C@H]2C2CC2)O1 712945860 572215137 /nfs/dbraw/zinc/21/51/37/572215137.db2.gz JDNHCSWVHIEITQ-RQJHMYQMSA-N 0 2 196.275 1.947 10 0 ADAELN S=c1[nH]nc(C[C@H]2C[C@H]2C2CC2)o1 712945860 572215141 /nfs/dbraw/zinc/21/51/41/572215141.db2.gz JDNHCSWVHIEITQ-RQJHMYQMSA-N 0 2 196.275 1.947 10 0 ADAELN S=C1N=NC(C[C@@H]2C[C@@H]2C2CC2)O1 712945851 572215437 /nfs/dbraw/zinc/21/54/37/572215437.db2.gz JDNHCSWVHIEITQ-NKWVEPMBSA-N 0 2 196.275 1.947 10 0 ADAELN S=c1[nH]nc(C[C@@H]2C[C@@H]2C2CC2)o1 712945851 572215440 /nfs/dbraw/zinc/21/54/40/572215440.db2.gz JDNHCSWVHIEITQ-NKWVEPMBSA-N 0 2 196.275 1.947 10 0 ADAELN S=C1N=NC(C[C@H]2C[C@@H]2C2CC2)O1 712945854 572215653 /nfs/dbraw/zinc/21/56/53/572215653.db2.gz JDNHCSWVHIEITQ-RNFRBKRXSA-N 0 2 196.275 1.947 10 0 ADAELN S=c1[nH]nc(C[C@H]2C[C@@H]2C2CC2)o1 712945854 572215656 /nfs/dbraw/zinc/21/56/56/572215656.db2.gz JDNHCSWVHIEITQ-RNFRBKRXSA-N 0 2 196.275 1.947 10 0 ADAELN c1ccc(Nc2ncns2)nc1 196478107 572215762 /nfs/dbraw/zinc/21/57/62/572215762.db2.gz YXEYORBCTRRZNC-UHFFFAOYSA-N 0 2 178.220 1.677 10 0 ADAELN Cc1c(C=O)ccc(O)c1C=O 196208202 572216115 /nfs/dbraw/zinc/21/61/15/572216115.db2.gz KJNSWNOMDICOEW-UHFFFAOYSA-N 0 2 164.160 1.326 10 0 ADAELN O=c1[nH]c2ccc(S)cc2[nH]1 20431079 572220440 /nfs/dbraw/zinc/22/04/40/572220440.db2.gz VLZOZJYUBGENMD-UHFFFAOYSA-N 0 2 166.205 1.145 10 0 ADAELN Cc1c(CC(=O)[O-])[nH+]c2ccccn12 20438920 572222872 /nfs/dbraw/zinc/22/28/72/572222872.db2.gz YYCPCUVGGBWSAM-UHFFFAOYSA-N 0 2 190.202 1.270 10 0 ADAELN Cc1c(C(=O)[O-])c[nH+]c2c1CCC2 20446593 572223116 /nfs/dbraw/zinc/22/31/16/572223116.db2.gz HTQDGJAMAGUMAZ-UHFFFAOYSA-N 0 2 177.203 1.577 10 0 ADAELN O=C([O-])c1ccc2c(c1O)[NH2+]CCC2 20593743 572228611 /nfs/dbraw/zinc/22/86/11/572228611.db2.gz JJSPZWTYPBFVJO-UHFFFAOYSA-N 0 2 193.202 1.449 10 0 ADAELN C/C=C\CCN=c1[nH]nc(C)s1 393366250 572230919 /nfs/dbraw/zinc/23/09/19/572230919.db2.gz DXQROLOUTPGKJR-ARJAWSKDSA-N 0 2 183.280 1.647 10 0 ADAELN CC[C@H](C)SCc1n[nH]c(=O)[nH]1 83500292 572232506 /nfs/dbraw/zinc/23/25/06/572232506.db2.gz UVODYIOADBDYEW-YFKPBYRVSA-N 0 2 187.268 1.130 10 0 ADAELN CC[C@@H](C)SCc1n[nH]c(=O)[nH]1 83500291 572233643 /nfs/dbraw/zinc/23/36/43/572233643.db2.gz UVODYIOADBDYEW-RXMQYKEDSA-N 0 2 187.268 1.130 10 0 ADAELN CCCC[C@@H](C)c1nc(N)nc(=O)[nH]1 300993334 572233787 /nfs/dbraw/zinc/23/37/87/572233787.db2.gz WLBUSUVJQXQKID-ZCFIWIBFSA-N 0 2 196.254 1.453 10 0 ADAELN CONC(=O)[C@@H](SC)C(C)(C)C 307975399 572326743 /nfs/dbraw/zinc/32/67/43/572326743.db2.gz KMVFDWIYQHBGIF-ZCFIWIBFSA-N 0 2 191.296 1.442 10 0 ADAELN CONC(=O)[C@H](SC)C(C)(C)C 307975398 572327245 /nfs/dbraw/zinc/32/72/45/572327245.db2.gz KMVFDWIYQHBGIF-LURJTMIESA-N 0 2 191.296 1.442 10 0 ADAELN CC[C@H](C(=O)[O-])[C@@H](C)c1cn(C)c[nH+]1 714368788 572332324 /nfs/dbraw/zinc/33/23/24/572332324.db2.gz OWFRDZXXWGFUMK-SFYZADRCSA-N 0 2 196.250 1.634 10 0 ADAELN CC[C@H](C(=O)[O-])[C@H](C)c1cn(C)c[nH+]1 714368791 572334128 /nfs/dbraw/zinc/33/41/28/572334128.db2.gz OWFRDZXXWGFUMK-YUMQZZPRSA-N 0 2 196.250 1.634 10 0 ADAELN CC[C@@H](C(=O)[O-])[C@H](C)c1cn(C)c[nH+]1 714368785 572334649 /nfs/dbraw/zinc/33/46/49/572334649.db2.gz OWFRDZXXWGFUMK-JGVFFNPUSA-N 0 2 196.250 1.634 10 0 ADAELN CCCC[C@@H](CC)[C@@H]1OC(=O)NC1=O 238209118 572337614 /nfs/dbraw/zinc/33/76/14/572337614.db2.gz SGTRDOPOQLFHGB-SFYZADRCSA-N 0 2 199.250 1.838 10 0 ADAELN CC(C)Cc1cn(CCC(=O)[O-])c[nH+]1 77296005 572336050 /nfs/dbraw/zinc/33/60/50/572336050.db2.gz AVFMXZYIDAKNNT-UHFFFAOYSA-N 0 2 196.250 1.556 10 0 ADAELN CCCC[C@H](CC)[C@H]1OC(=O)NC1=O 238209018 572336771 /nfs/dbraw/zinc/33/67/71/572336771.db2.gz SGTRDOPOQLFHGB-JGVFFNPUSA-N 0 2 199.250 1.838 10 0 ADAELN O=C(C=C(O)c1ccccc1)CCO 238637568 572342653 /nfs/dbraw/zinc/34/26/53/572342653.db2.gz URFUMFLLOIVIGE-UHFFFAOYSA-N 0 2 192.214 1.211 10 0 ADAELN COc1cccc(C2=NC(=O)CN2)c1 234998820 572343481 /nfs/dbraw/zinc/34/34/81/572343481.db2.gz JXMVIMLFHQYQOB-UHFFFAOYSA-N 0 2 190.202 1.791 10 0 ADAELN Cc1cc([NH3+])ccc1N(C)CC(=O)[O-] 60295957 572344189 /nfs/dbraw/zinc/34/41/89/572344189.db2.gz MYNCHKYIQIUZKH-UHFFFAOYSA-N 0 2 194.234 1.098 10 0 ADAELN COc1c(F)c(O)c(F)c(F)c1F 140912996 572356879 /nfs/dbraw/zinc/35/68/79/572356879.db2.gz XIBPGDVDFZHEFE-UHFFFAOYSA-N 0 2 196.099 1.957 10 0 ADAELN CC(C)(CCn1cc[nH+]c1)C(=O)[O-] 83638618 572359533 /nfs/dbraw/zinc/35/95/33/572359533.db2.gz AYXFWFXMRXTWPO-UHFFFAOYSA-N 0 2 182.223 1.384 10 0 ADAELN CCCC[C@@H](C(=O)[O-])c1[nH+]ccn1C 87109183 572362277 /nfs/dbraw/zinc/36/22/77/572362277.db2.gz WLSNSYIFMCIOCV-MRVPVSSYSA-N 0 2 196.250 1.779 10 0 ADAELN CCCC[C@H](C(=O)[O-])c1[nH+]ccn1C 87109182 572364433 /nfs/dbraw/zinc/36/44/33/572364433.db2.gz WLSNSYIFMCIOCV-QMMMGPOBSA-N 0 2 196.250 1.779 10 0 ADAELN CC[C@H](C(=O)[O-])[C@H]1CCn2cc[nH+]c21 714387226 572365341 /nfs/dbraw/zinc/36/53/41/572365341.db2.gz WHRRZQPZTSAXST-JGVFFNPUSA-N 0 2 194.234 1.481 10 0 ADAELN CC[C@@H](C(=O)[O-])[C@H]1CCn2cc[nH+]c21 714387225 572365750 /nfs/dbraw/zinc/36/57/50/572365750.db2.gz WHRRZQPZTSAXST-HTQZYQBOSA-N 0 2 194.234 1.481 10 0 ADAELN CC[C@H](C(=O)[O-])[C@@H]1CCn2cc[nH+]c21 714387228 572366783 /nfs/dbraw/zinc/36/67/83/572366783.db2.gz WHRRZQPZTSAXST-YUMQZZPRSA-N 0 2 194.234 1.481 10 0 ADAELN CC(=Cc1c[nH]c(C)[nH+]1)C(=O)[O-] 44222911 572368535 /nfs/dbraw/zinc/36/85/35/572368535.db2.gz CSOPMEDMISIWES-HWKANZROSA-N 0 2 166.180 1.206 10 0 ADAELN CCc1cc(S)c(O)c(CO)c1 206704639 572368752 /nfs/dbraw/zinc/36/87/52/572368752.db2.gz CNFYNINIPPMCDX-UHFFFAOYSA-N 0 2 184.260 1.736 10 0 ADAELN CC[C@@H](C(=O)[O-])[C@@H]1CCn2cc[nH+]c21 714387227 572369048 /nfs/dbraw/zinc/36/90/48/572369048.db2.gz WHRRZQPZTSAXST-SFYZADRCSA-N 0 2 194.234 1.481 10 0 ADAELN C/C(=C\c1c[nH+]c(N)s1)C(=O)[O-] 44223519 572369473 /nfs/dbraw/zinc/36/94/73/572369473.db2.gz IGXZKQOLEXTUKT-DUXPYHPUSA-N 0 2 184.220 1.213 10 0 ADAELN Cc1c(C(=O)[O-])[nH+]cn1C1CC1 76595406 572369706 /nfs/dbraw/zinc/36/97/06/572369706.db2.gz DVBKAKLTJWXYKX-UHFFFAOYSA-N 0 2 166.180 1.225 10 0 ADAELN CCc1[nH]cc(C=C(C)C(=O)[O-])[nH+]1 44223279 572369977 /nfs/dbraw/zinc/36/99/77/572369977.db2.gz KUUAOUCHLWLXKB-GQCTYLIASA-N 0 2 180.207 1.460 10 0 ADAELN CCc1[nH]c(C=C(C)C(=O)[O-])c(C)[nH+]1 44222915 572370378 /nfs/dbraw/zinc/37/03/78/572370378.db2.gz KMCAOPYQXGNMEZ-AATRIKPKSA-N 0 2 194.234 1.768 10 0 ADAELN Cc1c(C(=O)[O-])[nH+]cn1C(C)C 76596438 572370887 /nfs/dbraw/zinc/37/08/87/572370887.db2.gz IZEDHBRPEAYUDC-UHFFFAOYSA-N 0 2 168.196 1.471 10 0 ADAELN Oc1cnn2c(Cl)cccc12 76597123 572373019 /nfs/dbraw/zinc/37/30/19/572373019.db2.gz SDNUEODJHVEAOI-UHFFFAOYSA-N 0 2 168.583 1.693 10 0 ADAELN CCCCC[C@@](C)([NH3+])[P@@](=O)([O-])O 238224027 572378003 /nfs/dbraw/zinc/37/80/03/572378003.db2.gz VKRJHTMXELSCBZ-ZETCQYMHSA-N 0 2 195.199 1.419 10 0 ADAELN CCCCC[C@@](C)([NH3+])[P@](=O)([O-])O 238224027 572378005 /nfs/dbraw/zinc/37/80/05/572378005.db2.gz VKRJHTMXELSCBZ-ZETCQYMHSA-N 0 2 195.199 1.419 10 0 ADAELN CC1=CC[C@H]([C@H]2OC(=O)NC2=O)CC1 39435594 572379276 /nfs/dbraw/zinc/37/92/76/572379276.db2.gz PIZFTHZSTFDGSE-JGVFFNPUSA-N 0 2 195.218 1.368 10 0 ADAELN CC1=CC[C@H]([C@@H]2OC(=O)NC2=O)CC1 39435596 572379486 /nfs/dbraw/zinc/37/94/86/572379486.db2.gz PIZFTHZSTFDGSE-YUMQZZPRSA-N 0 2 195.218 1.368 10 0 ADAELN CC1=C([C@H]2OC(=O)NC2=O)CCCC1 39435603 572381112 /nfs/dbraw/zinc/38/11/12/572381112.db2.gz BUKKKNRGPNREJK-MRVPVSSYSA-N 0 2 195.218 1.512 10 0 ADAELN CC1=CC[C@@H]([C@H]2OC(=O)NC2=O)CC1 39435595 572382357 /nfs/dbraw/zinc/38/23/57/572382357.db2.gz PIZFTHZSTFDGSE-HTQZYQBOSA-N 0 2 195.218 1.368 10 0 ADAELN CC1=C([C@@H]2OC(=O)NC2=O)CCCC1 39435604 572382451 /nfs/dbraw/zinc/38/24/51/572382451.db2.gz BUKKKNRGPNREJK-QMMMGPOBSA-N 0 2 195.218 1.512 10 0 ADAELN CC1=CC[C@@H]([C@@H]2OC(=O)NC2=O)CC1 39435597 572382764 /nfs/dbraw/zinc/38/27/64/572382764.db2.gz PIZFTHZSTFDGSE-SFYZADRCSA-N 0 2 195.218 1.368 10 0 ADAELN O=C(CO)CC(F)(F)C(F)(F)F 238683660 572389684 /nfs/dbraw/zinc/38/96/84/572389684.db2.gz PYTYGUSFKJZAOP-UHFFFAOYSA-N 0 2 192.083 1.136 10 0 ADAELN CCOCOc1ccc[nH+]c1C(=O)[O-] 83755902 572390737 /nfs/dbraw/zinc/39/07/37/572390737.db2.gz QVCOAPQGDOGFMB-UHFFFAOYSA-N 0 2 197.190 1.153 10 0 ADAELN CCCC[C@@H]1C[C@@]1([NH3+])[P@@](=O)([O-])O 238795168 572409981 /nfs/dbraw/zinc/40/99/81/572409981.db2.gz SVHWXYMCIZRIIX-RNFRBKRXSA-N 0 2 193.183 1.029 10 0 ADAELN CCCC[C@@H]1C[C@@]1([NH3+])[P@](=O)([O-])O 238795168 572409983 /nfs/dbraw/zinc/40/99/83/572409983.db2.gz SVHWXYMCIZRIIX-RNFRBKRXSA-N 0 2 193.183 1.029 10 0 ADAELN Cc1c(C(=O)[O-])[nH+]cn1CC(C)C 76606601 572406961 /nfs/dbraw/zinc/40/69/61/572406961.db2.gz OIZOVCVVWJAKML-UHFFFAOYSA-N 0 2 182.223 1.546 10 0 ADAELN CCCC[C@@H]1C[C@]1([NH3+])[P@@](=O)([O-])O 238795256 572409401 /nfs/dbraw/zinc/40/94/01/572409401.db2.gz SVHWXYMCIZRIIX-RQJHMYQMSA-N 0 2 193.183 1.029 10 0 ADAELN CCCC[C@@H]1C[C@]1([NH3+])[P@](=O)([O-])O 238795256 572409404 /nfs/dbraw/zinc/40/94/04/572409404.db2.gz SVHWXYMCIZRIIX-RQJHMYQMSA-N 0 2 193.183 1.029 10 0 ADAELN CCCCCCc1n[nH]c(=O)[nH]1 238232791 572413831 /nfs/dbraw/zinc/41/38/31/572413831.db2.gz LEHNXVKAIIOCHJ-UHFFFAOYSA-N 0 2 169.228 1.221 10 0 ADAELN C[C@@H]1C[C@@H]1c1[nH]c(C[NH2+]C2CC2)c[nH+]1 83810704 572415005 /nfs/dbraw/zinc/41/50/05/572415005.db2.gz CEBANIWWKXIRQA-XCBNKYQSSA-N 0 2 191.278 1.785 10 0 ADAELN C[C@@H]1C[C@H]1c1[nH]c(C[NH2+]C2CC2)c[nH+]1 83810706 572416008 /nfs/dbraw/zinc/41/60/08/572416008.db2.gz CEBANIWWKXIRQA-GMSGAONNSA-N 0 2 191.278 1.785 10 0 ADAELN C[C@H]1C[C@@H]1c1[nH]c(C[NH2+]C2CC2)c[nH+]1 83810705 572416542 /nfs/dbraw/zinc/41/65/42/572416542.db2.gz CEBANIWWKXIRQA-XVKPBYJWSA-N 0 2 191.278 1.785 10 0 ADAELN C[NH2+][C@H](CC1CCC1)c1ncn[nH]1 83841708 572418563 /nfs/dbraw/zinc/41/85/63/572418563.db2.gz NPQBRASKOXWIFG-MRVPVSSYSA-N 0 2 180.255 1.255 10 0 ADAELN CCCCOc1cc[nH+]cc1C(=O)[O-] 83822831 572426576 /nfs/dbraw/zinc/42/65/76/572426576.db2.gz YYUBZFVWMYHDJX-UHFFFAOYSA-N 0 2 195.218 1.959 10 0 ADAELN Cn1c(C(=O)[O-])ccc1-c1[nH]cc[nH+]1 76634857 572431139 /nfs/dbraw/zinc/43/11/39/572431139.db2.gz DYOMJORNLNRHDD-UHFFFAOYSA-N 0 2 191.190 1.113 10 0 ADAELN C/C=C\COc1ccc[nH+]c1C(=O)[O-] 88393544 572436277 /nfs/dbraw/zinc/43/62/77/572436277.db2.gz FMPQZJJTIOCNCO-IHWYPQMZSA-N 0 2 193.202 1.735 10 0 ADAELN Cc1ccc2c([C@H](C)[NH3+])[nH+]c(C)n2c1 107174719 572436618 /nfs/dbraw/zinc/43/66/18/572436618.db2.gz PGVMNTHJSNAGME-QMMMGPOBSA-N 0 2 189.262 1.971 10 0 ADAELN O=C([O-])[C@@H]1[NH2+]C=Cc2ccccc21 117213078 572441154 /nfs/dbraw/zinc/44/11/54/572441154.db2.gz GYVKDTVLHDLKIT-SECBINFHSA-N 0 2 175.187 1.386 10 0 ADAELN O=C([O-])[C@H]1[NH2+]C=Cc2ccccc21 117213080 572440847 /nfs/dbraw/zinc/44/08/47/572440847.db2.gz GYVKDTVLHDLKIT-VIFPVBQESA-N 0 2 175.187 1.386 10 0 ADAELN C[C@H](C(=O)[O-])n1c[nH+]c2c1CSC2 74238067 572443327 /nfs/dbraw/zinc/44/33/27/572443327.db2.gz BBFWOVHRVUIRBI-RXMQYKEDSA-N 0 2 198.247 1.276 10 0 ADAELN Cc1[nH]c2c([nH+]1)[C@@H](C(=O)[O-])CSC2 76637516 572443314 /nfs/dbraw/zinc/44/33/14/572443314.db2.gz VQHXJFCHNZBEER-YFKPBYRVSA-N 0 2 198.247 1.133 10 0 ADAELN Cc1[nH]c2c([nH+]1)CSC[C@@H]2C(=O)[O-] 76637516 572443317 /nfs/dbraw/zinc/44/33/17/572443317.db2.gz VQHXJFCHNZBEER-YFKPBYRVSA-N 0 2 198.247 1.133 10 0 ADAELN C[C@@H](C(=O)[O-])n1c[nH+]c2c1CSC2 74238065 572443866 /nfs/dbraw/zinc/44/38/66/572443866.db2.gz BBFWOVHRVUIRBI-YFKPBYRVSA-N 0 2 198.247 1.276 10 0 ADAELN CCCCOc1nc(=O)[nH]cc1F 238241077 572443910 /nfs/dbraw/zinc/44/39/10/572443910.db2.gz XVDYWGAJMJJQDN-UHFFFAOYSA-N 0 2 186.186 1.088 10 0 ADAELN Cc1[nH]c2c([nH+]1)[C@H](C(=O)[O-])CSC2 76637514 572444383 /nfs/dbraw/zinc/44/43/83/572444383.db2.gz VQHXJFCHNZBEER-RXMQYKEDSA-N 0 2 198.247 1.133 10 0 ADAELN Cc1[nH]c2c([nH+]1)CSC[C@H]2C(=O)[O-] 76637514 572444388 /nfs/dbraw/zinc/44/43/88/572444388.db2.gz VQHXJFCHNZBEER-RXMQYKEDSA-N 0 2 198.247 1.133 10 0 ADAELN CC[NH+](CC)[C@H](C(=O)[O-])c1cocn1 74238356 572447047 /nfs/dbraw/zinc/44/70/47/572447047.db2.gz MNGVHUFJLIQQOF-QMMMGPOBSA-N 0 2 198.222 1.142 10 0 ADAELN CC[NH+](CC)[C@@H](C(=O)[O-])c1cocn1 74238359 572447443 /nfs/dbraw/zinc/44/74/43/572447443.db2.gz MNGVHUFJLIQQOF-MRVPVSSYSA-N 0 2 198.222 1.142 10 0 ADAELN CSCC1=NC(=O)C(C)N1 235048658 572449504 /nfs/dbraw/zinc/44/95/04/572449504.db2.gz UCAKPYJNLGXSBU-UHFFFAOYSA-N 0 2 158.226 1.287 10 0 ADAELN CC[NH2+][C@@H](CCC1CC1)c1ncn[nH]1 83939240 572450421 /nfs/dbraw/zinc/45/04/21/572450421.db2.gz COWGGENKJMCJPF-VIFPVBQESA-N 0 2 194.282 1.646 10 0 ADAELN CC[NH2+][C@H](CCC1CC1)c1ncn[nH]1 83939244 572451169 /nfs/dbraw/zinc/45/11/69/572451169.db2.gz COWGGENKJMCJPF-SECBINFHSA-N 0 2 194.282 1.646 10 0 ADAELN CCCCC[C@](C)([NH3+])[P@@](=O)([O-])O 238244959 572452314 /nfs/dbraw/zinc/45/23/14/572452314.db2.gz VKRJHTMXELSCBZ-SSDOTTSWSA-N 0 2 195.199 1.419 10 0 ADAELN CCCCC[C@](C)([NH3+])[P@](=O)([O-])O 238244959 572452317 /nfs/dbraw/zinc/45/23/17/572452317.db2.gz VKRJHTMXELSCBZ-SSDOTTSWSA-N 0 2 195.199 1.419 10 0 ADAELN C[NH2+][C@@H](CCC1CC1)c1ncn[nH]1 83939231 572452703 /nfs/dbraw/zinc/45/27/03/572452703.db2.gz PYAJLHHAMQPPKY-QMMMGPOBSA-N 0 2 180.255 1.255 10 0 ADAELN C[NH2+][C@H](CCC1CC1)c1ncn[nH]1 83939237 572453576 /nfs/dbraw/zinc/45/35/76/572453576.db2.gz PYAJLHHAMQPPKY-MRVPVSSYSA-N 0 2 180.255 1.255 10 0 ADAELN CC(C)c1[nH]c(C(C)(C)C(=O)[O-])c[nH+]1 74241964 572455227 /nfs/dbraw/zinc/45/52/27/572455227.db2.gz CHXOQYJPIDVXBU-UHFFFAOYSA-N 0 2 196.250 1.895 10 0 ADAELN CC(C)c1[nH]cc(C(C)(C)C(=O)[O-])[nH+]1 74241964 572455230 /nfs/dbraw/zinc/45/52/30/572455230.db2.gz CHXOQYJPIDVXBU-UHFFFAOYSA-N 0 2 196.250 1.895 10 0 ADAELN CCCn1c[nH+]c(CC)c1CC(=O)[O-] 74241789 572455240 /nfs/dbraw/zinc/45/52/40/572455240.db2.gz NNSKTVMLATXEPG-UHFFFAOYSA-N 0 2 196.250 1.483 10 0 ADAELN CCc1[nH+]cc2sc(C(=O)[O-])cn12 74242288 572455485 /nfs/dbraw/zinc/45/54/85/572455485.db2.gz ALGITZKWLONHFU-UHFFFAOYSA-N 0 2 196.231 1.656 10 0 ADAELN CCc1[nH]c(C(C)(C)C)c(C(=O)[O-])[nH+]1 74241935 572455503 /nfs/dbraw/zinc/45/55/03/572455503.db2.gz VSFZZGTWUYYDCT-UHFFFAOYSA-N 0 2 196.250 1.968 10 0 ADAELN CC(C)Cc1[nH]c([C@@H](C)C(=O)[O-])c[nH+]1 74241959 572455963 /nfs/dbraw/zinc/45/59/63/572455963.db2.gz TXJJYJDQIWFYFO-SSDOTTSWSA-N 0 2 196.250 1.796 10 0 ADAELN CC(C)(C)c1c[nH]c(CCC(=O)[O-])[nH+]1 74241962 572456146 /nfs/dbraw/zinc/45/61/46/572456146.db2.gz ISAAIDLFVPWJML-UHFFFAOYSA-N 0 2 196.250 1.724 10 0 ADAELN CC(C)Cc1[nH]c([C@H](C)C(=O)[O-])c[nH+]1 74241961 572456245 /nfs/dbraw/zinc/45/62/45/572456245.db2.gz TXJJYJDQIWFYFO-ZETCQYMHSA-N 0 2 196.250 1.796 10 0 ADAELN Cc1cn([C@H](CC(C)C)C(=O)[O-])c[nH+]1 74242155 572456867 /nfs/dbraw/zinc/45/68/67/572456867.db2.gz DQWKGQSEDZGVNE-SECBINFHSA-N 0 2 196.250 1.863 10 0 ADAELN Cc1[nH+]cn2c(C)c(C(=O)[O-])sc12 74242280 572457249 /nfs/dbraw/zinc/45/72/49/572457249.db2.gz HWFDCGIHXIOVHI-UHFFFAOYSA-N 0 2 196.231 1.711 10 0 ADAELN CCc1[nH]c([C@@H](C(=O)[O-])C(C)C)c[nH+]1 74241957 572457739 /nfs/dbraw/zinc/45/77/39/572457739.db2.gz MZTAJSGDEOTANW-VIFPVBQESA-N 0 2 196.250 1.796 10 0 ADAELN CCc1[nH]c([C@H](C(=O)[O-])C(C)C)c[nH+]1 74241956 572458651 /nfs/dbraw/zinc/45/86/51/572458651.db2.gz MZTAJSGDEOTANW-SECBINFHSA-N 0 2 196.250 1.796 10 0 ADAELN CCN(CCO)c1ccc(S)cc1 238256022 572463839 /nfs/dbraw/zinc/46/38/39/572463839.db2.gz UCEGCFADCMQLBI-UHFFFAOYSA-N 0 2 197.303 1.794 10 0 ADAELN CCOCCCC1N=NC(=S)O1 87436185 572467482 /nfs/dbraw/zinc/46/74/82/572467482.db2.gz DODFPTCANJPRFZ-UHFFFAOYSA-N 0 2 188.252 1.327 10 0 ADAELN CCOCCCc1n[nH]c(=S)o1 87436185 572467484 /nfs/dbraw/zinc/46/74/84/572467484.db2.gz DODFPTCANJPRFZ-UHFFFAOYSA-N 0 2 188.252 1.327 10 0 ADAELN COC[C@@H](C)Cc1n[nH]c(=S)o1 87436186 572469517 /nfs/dbraw/zinc/46/95/17/572469517.db2.gz LZPJGQORSPYKRF-YFKPBYRVSA-N 0 2 188.252 1.183 10 0 ADAELN COC[C@@H](C)CC1N=NC(=S)O1 87436186 572469515 /nfs/dbraw/zinc/46/95/15/572469515.db2.gz LZPJGQORSPYKRF-YFKPBYRVSA-N 0 2 188.252 1.183 10 0 ADAELN CC(C)C[C@H](C(=O)[O-])n1c[nH+]c(N)c1 74240119 572469598 /nfs/dbraw/zinc/46/95/98/572469598.db2.gz FKEBXSCGSMLHMO-SSDOTTSWSA-N 0 2 197.238 1.137 10 0 ADAELN COC[C@H](C)CC1N=NC(=S)O1 87436187 572470535 /nfs/dbraw/zinc/47/05/35/572470535.db2.gz LZPJGQORSPYKRF-RXMQYKEDSA-N 0 2 188.252 1.183 10 0 ADAELN COC[C@H](C)Cc1n[nH]c(=S)o1 87436187 572470537 /nfs/dbraw/zinc/47/05/37/572470537.db2.gz LZPJGQORSPYKRF-RXMQYKEDSA-N 0 2 188.252 1.183 10 0 ADAELN CC(C)(C)c1cc(N)nc(C(=O)[O-])[nH+]1 74244820 572472498 /nfs/dbraw/zinc/47/24/98/572472498.db2.gz ZLEHYABWWUFYDM-UHFFFAOYSA-N 0 2 195.222 1.055 10 0 ADAELN O=Cc1cnc(Nc2ccon2)s1 74245292 572473650 /nfs/dbraw/zinc/47/36/50/572473650.db2.gz REBPNYCLLIAPFZ-UHFFFAOYSA-N 0 2 195.203 1.687 10 0 ADAELN CSc1n[nH]c(=S)o1 34301023 572475835 /nfs/dbraw/zinc/47/58/35/572475835.db2.gz TUJNPMCKLNEDPM-UHFFFAOYSA-N 0 2 148.212 1.080 10 0 ADAELN CO[C@@H](C)C1=NC(=O)C(C)N1 234741161 572476421 /nfs/dbraw/zinc/47/64/21/572476421.db2.gz FOQNRHOZZRTDPQ-YFKPBYRVSA-N 0 2 156.185 1.131 10 0 ADAELN Cc1ccc(CO)c(S)c1 141403757 572478840 /nfs/dbraw/zinc/47/88/40/572478840.db2.gz KJCKGXXOWKNXFR-UHFFFAOYSA-N 0 2 154.234 1.776 10 0 ADAELN CC(C)c1[nH]c(C2(C(=O)[O-])CC2)c[nH+]1 74246660 572480088 /nfs/dbraw/zinc/48/00/88/572480088.db2.gz UJWOMLNVKBSLKI-UHFFFAOYSA-N 0 2 194.234 1.649 10 0 ADAELN CC(C)c1[nH]cc(C2(C(=O)[O-])CC2)[nH+]1 74246660 572480090 /nfs/dbraw/zinc/48/00/90/572480090.db2.gz UJWOMLNVKBSLKI-UHFFFAOYSA-N 0 2 194.234 1.649 10 0 ADAELN CCc1[nH]c2c(C(=O)[O-])cccc2[nH+]1 62136956 572480271 /nfs/dbraw/zinc/48/02/71/572480271.db2.gz ZZHWMYOCSARUPX-UHFFFAOYSA-N 0 2 190.202 1.824 10 0 ADAELN CCc1[nH]c2cccc(C(=O)[O-])c2[nH+]1 62136956 572480274 /nfs/dbraw/zinc/48/02/74/572480274.db2.gz ZZHWMYOCSARUPX-UHFFFAOYSA-N 0 2 190.202 1.824 10 0 ADAELN CCCn1c(C(=O)[O-])[nH+]c2c1CCC2 74246780 572480387 /nfs/dbraw/zinc/48/03/87/572480387.db2.gz CARUPBISYZSTKP-UHFFFAOYSA-N 0 2 194.234 1.480 10 0 ADAELN CC(C)c1[nH]c2c([nH+]1)[C@@H](C(=O)[O-])CC2 74246682 572482179 /nfs/dbraw/zinc/48/21/79/572482179.db2.gz IZIQPLGYGOTEPL-LURJTMIESA-N 0 2 194.234 1.648 10 0 ADAELN CC(C)c1[nH]c2c([nH+]1)CC[C@@H]2C(=O)[O-] 74246682 572482183 /nfs/dbraw/zinc/48/21/83/572482183.db2.gz IZIQPLGYGOTEPL-LURJTMIESA-N 0 2 194.234 1.648 10 0 ADAELN CCc1[nH+]c2c(n1C)[C@@H](C(=O)[O-])CC2 74246681 572482488 /nfs/dbraw/zinc/48/24/88/572482488.db2.gz UWHQEJIAYPHANI-LURJTMIESA-N 0 2 194.234 1.097 10 0 ADAELN COc1cc(C)cc(CO)c1S 141301909 572482601 /nfs/dbraw/zinc/48/26/01/572482601.db2.gz QSJQCIBRWOSGTI-UHFFFAOYSA-N 0 2 184.260 1.785 10 0 ADAELN CC(C)c1[nH]c2c([nH+]1)[C@H](C(=O)[O-])CC2 74246683 572483004 /nfs/dbraw/zinc/48/30/04/572483004.db2.gz IZIQPLGYGOTEPL-ZCFIWIBFSA-N 0 2 194.234 1.648 10 0 ADAELN CC(C)c1[nH]c2c([nH+]1)CC[C@H]2C(=O)[O-] 74246683 572483009 /nfs/dbraw/zinc/48/30/09/572483009.db2.gz IZIQPLGYGOTEPL-ZCFIWIBFSA-N 0 2 194.234 1.648 10 0 ADAELN O=Cc1nn(C2CCCCC2)cc1O 74246770 572483720 /nfs/dbraw/zinc/48/37/20/572483720.db2.gz KZIZLDKTCCHWLD-UHFFFAOYSA-N 0 2 194.234 1.906 10 0 ADAELN CCOc1cc(C(=O)[O-])[nH+]cc1CC 238261717 572484724 /nfs/dbraw/zinc/48/47/24/572484724.db2.gz GUJFVAWTCICIDE-UHFFFAOYSA-N 0 2 195.218 1.741 10 0 ADAELN CC(C)(C(=O)[O-])c1[nH]cc(C2CC2)[nH+]1 74246557 572489895 /nfs/dbraw/zinc/48/98/95/572489895.db2.gz JOALXFFKXKHCLV-UHFFFAOYSA-N 0 2 194.234 1.649 10 0 ADAELN Cc1[nH]c(C2CC2)[nH+]c1[C@H](C)C(=O)[O-] 74246562 572489944 /nfs/dbraw/zinc/48/99/44/572489944.db2.gz ZHACJLKTUNCQQD-YFKPBYRVSA-N 0 2 194.234 1.784 10 0 ADAELN CC(C)c1c[nH]c(C2(C(=O)[O-])CC2)[nH+]1 74246560 572490846 /nfs/dbraw/zinc/49/08/46/572490846.db2.gz ROEHFEKUBZZFNK-UHFFFAOYSA-N 0 2 194.234 1.649 10 0 ADAELN Cc1[nH+]cn(C)c1C1(C(=O)[O-])CCC1 74246575 572490957 /nfs/dbraw/zinc/49/09/57/572490957.db2.gz WYFHFJQUBLTAQB-UHFFFAOYSA-N 0 2 194.234 1.235 10 0 ADAELN Cc1[nH]c(CC2CC2)[nH+]c1CC(=O)[O-] 74246581 572491846 /nfs/dbraw/zinc/49/18/46/572491846.db2.gz FFJOPQXFQAIKHQ-UHFFFAOYSA-N 0 2 194.234 1.298 10 0 ADAELN Cc1[nH]c(C2CC2)[nH+]c1[C@@H](C)C(=O)[O-] 74246561 572492286 /nfs/dbraw/zinc/49/22/86/572492286.db2.gz ZHACJLKTUNCQQD-RXMQYKEDSA-N 0 2 194.234 1.784 10 0 ADAELN CO[C@H](C1=NC(=O)CN1)C1CC1 234759198 572492394 /nfs/dbraw/zinc/49/23/94/572492394.db2.gz HBEZPQDVYBHZBD-ZETCQYMHSA-N 0 2 168.196 1.213 10 0 ADAELN CC(C)c1cc2[nH+]c(C(=O)[O-])cn2[nH]1 74248589 572493647 /nfs/dbraw/zinc/49/36/47/572493647.db2.gz FCKGTGBSORHMEK-UHFFFAOYSA-N 0 2 193.206 1.484 10 0 ADAELN CO[C@@H](C1=NC(=O)CN1)C(C)(C)C 234753068 572496497 /nfs/dbraw/zinc/49/64/97/572496497.db2.gz CXNXMGWCJLFGEV-ZETCQYMHSA-N 0 2 184.239 1.849 10 0 ADAELN C=C=CSC(=O)NC(=O)OCC 238271548 572496744 /nfs/dbraw/zinc/49/67/44/572496744.db2.gz ZFKMUBPOEDMMMA-UHFFFAOYSA-N 0 2 187.220 1.884 10 0 ADAELN Cc1[nH+]c2c(cc1C(=O)[O-])N(C)CC2 74270502 572510401 /nfs/dbraw/zinc/51/04/01/572510401.db2.gz LKYBBWKCHHSCOZ-UHFFFAOYSA-N 0 2 192.218 1.081 10 0 ADAELN O=C([O-])c1c[nH]c(Cc2ccco2)[nH+]1 74271008 572509551 /nfs/dbraw/zinc/50/95/51/572509551.db2.gz KJYHYBJQLWJHSV-UHFFFAOYSA-N 0 2 192.174 1.292 10 0 ADAELN CCCCn1c[nH+]cc1CCC(=O)[O-] 238277298 572511116 /nfs/dbraw/zinc/51/11/16/572511116.db2.gz HKCJFVNUVYPOCZ-UHFFFAOYSA-N 0 2 196.250 1.700 10 0 ADAELN Cc1nc2c(cc1C(=O)[O-])C[N@@H+](C)C2 74270500 572511306 /nfs/dbraw/zinc/51/13/06/572511306.db2.gz AKTKVFRJCRZHFB-UHFFFAOYSA-N 0 2 192.218 1.034 10 0 ADAELN Cc1nc2c(cc1C(=O)[O-])C[N@H+](C)C2 74270500 572511309 /nfs/dbraw/zinc/51/13/09/572511309.db2.gz AKTKVFRJCRZHFB-UHFFFAOYSA-N 0 2 192.218 1.034 10 0 ADAELN O=C([O-])C1(c2c[nH+]cn2C2CC2)CC1 74270059 572523439 /nfs/dbraw/zinc/52/34/39/572523439.db2.gz YIIVRYLUFRINSE-UHFFFAOYSA-N 0 2 192.218 1.334 10 0 ADAELN C[C@H]1CCC[N@@H+]1[C@@H](C[NH3+])c1ccoc1 63047757 572526503 /nfs/dbraw/zinc/52/65/03/572526503.db2.gz VXJMZPRGWURNCW-ONGXEEELSA-N 0 2 194.278 1.764 10 0 ADAELN C[C@@H]1CCC[N@@H+]1[C@@H](C[NH3+])c1ccoc1 63047756 572526718 /nfs/dbraw/zinc/52/67/18/572526718.db2.gz VXJMZPRGWURNCW-KOLCDFICSA-N 0 2 194.278 1.764 10 0 ADAELN C[C@H]1CC[N@@H+]([C@@H](C[NH3+])c2ccoc2)C1 63047769 572526754 /nfs/dbraw/zinc/52/67/54/572526754.db2.gz SXDKLTHSLYJYCH-ONGXEEELSA-N 0 2 194.278 1.621 10 0 ADAELN C[C@@H]1CC[N@@H+]([C@@H](C[NH3+])c2ccoc2)C1 63047768 572527232 /nfs/dbraw/zinc/52/72/32/572527232.db2.gz SXDKLTHSLYJYCH-KOLCDFICSA-N 0 2 194.278 1.621 10 0 ADAELN Cn1[nH]c(-c2cccc(N)c2)cc1=O 250811774 572527821 /nfs/dbraw/zinc/52/78/21/572527821.db2.gz YSJHOOGQPGCQID-UHFFFAOYSA-N 0 2 189.218 1.375 10 0 ADAELN O=C([O-])c1cn2[nH]c(C3CC3)cc2[nH+]1 74273312 572529225 /nfs/dbraw/zinc/52/92/25/572529225.db2.gz DWKVINDCLUDMLY-UHFFFAOYSA-N 0 2 191.190 1.238 10 0 ADAELN Cc1[nH]c(-n2cccc2)[nH+]c1C(=O)[O-] 74273542 572530012 /nfs/dbraw/zinc/53/00/12/572530012.db2.gz LXZCHZPEGLIOAK-UHFFFAOYSA-N 0 2 191.190 1.207 10 0 ADAELN Cn1[nH]c(-c2ccc(O)cc2)cc1=O 250808346 572535903 /nfs/dbraw/zinc/53/59/03/572535903.db2.gz RUIFNAUPCJYDFZ-UHFFFAOYSA-N 0 2 190.202 1.498 10 0 ADAELN O=C([O-])C[C@@H]1CC[N@H+](CC(F)F)C1 84380838 572536489 /nfs/dbraw/zinc/53/64/89/572536489.db2.gz VKDJVFMRGQDMHA-LURJTMIESA-N 0 2 193.193 1.048 10 0 ADAELN O=C([O-])C[C@@H]1CC[N@@H+](CC(F)F)C1 84380838 572536493 /nfs/dbraw/zinc/53/64/93/572536493.db2.gz VKDJVFMRGQDMHA-LURJTMIESA-N 0 2 193.193 1.048 10 0 ADAELN O=C([O-])C[C@H]1CC[N@H+](CC(F)F)C1 84380841 572536597 /nfs/dbraw/zinc/53/65/97/572536597.db2.gz VKDJVFMRGQDMHA-ZCFIWIBFSA-N 0 2 193.193 1.048 10 0 ADAELN O=C([O-])C[C@H]1CC[N@@H+](CC(F)F)C1 84380841 572536601 /nfs/dbraw/zinc/53/66/01/572536601.db2.gz VKDJVFMRGQDMHA-ZCFIWIBFSA-N 0 2 193.193 1.048 10 0 ADAELN CN1N=C(c2cccc(O)c2)CC1=O 250808551 572536624 /nfs/dbraw/zinc/53/66/24/572536624.db2.gz SVXMGSSSWOIIRY-UHFFFAOYSA-N 0 2 190.202 1.498 10 0 ADAELN Cn1[nH]c(-c2cccc(O)c2)cc1=O 250808551 572536628 /nfs/dbraw/zinc/53/66/28/572536628.db2.gz SVXMGSSSWOIIRY-UHFFFAOYSA-N 0 2 190.202 1.498 10 0 ADAELN CSCCc1[nH]cc(C(=O)[O-])[nH+]1 74280482 572545844 /nfs/dbraw/zinc/54/58/44/572545844.db2.gz SXFYFADYAAHCCB-UHFFFAOYSA-N 0 2 186.236 1.013 10 0 ADAELN CCc1nn2c(=O)cc(C)[nH]c2c1C 238316087 572553581 /nfs/dbraw/zinc/55/35/81/572553581.db2.gz GZELUJWIKWBLFV-UHFFFAOYSA-N 0 2 191.234 1.202 10 0 ADAELN CCc1[nH]n2c(=O)cc(C)nc2c1C 238316087 572553584 /nfs/dbraw/zinc/55/35/84/572553584.db2.gz GZELUJWIKWBLFV-UHFFFAOYSA-N 0 2 191.234 1.202 10 0 ADAELN Cc1oc2cc(O)ccc2c(=O)c1F 45919160 572572181 /nfs/dbraw/zinc/57/21/81/572572181.db2.gz BEZNDNLZXHHLIE-UHFFFAOYSA-N 0 2 194.161 1.946 10 0 ADAELN CCc1[nH]c([C@@H](CC)C(=O)[O-])c[nH+]1 74300787 572575367 /nfs/dbraw/zinc/57/53/67/572575367.db2.gz QENIIEDXVKJHKE-ZCFIWIBFSA-N 0 2 182.223 1.550 10 0 ADAELN Nc1c(C(=O)O)[nH]c2cccc(O)c12 214673419 572583694 /nfs/dbraw/zinc/58/36/94/572583694.db2.gz PKZNCLIDHYYYMU-UHFFFAOYSA-N 0 2 192.174 1.154 10 0 ADAELN CCc1[nH]c([C@H](CC)C(=O)[O-])c[nH+]1 74300788 572578495 /nfs/dbraw/zinc/57/84/95/572578495.db2.gz QENIIEDXVKJHKE-LURJTMIESA-N 0 2 182.223 1.550 10 0 ADAELN CO[C@@H](C1=NC(=O)CN1)C1CC1 234768452 572584122 /nfs/dbraw/zinc/58/41/22/572584122.db2.gz HBEZPQDVYBHZBD-SSDOTTSWSA-N 0 2 168.196 1.213 10 0 ADAELN Nc1c(C(=O)O)[nH]c2cc(O)ccc12 214673335 572586373 /nfs/dbraw/zinc/58/63/73/572586373.db2.gz NGTKOGDGHXHLGN-UHFFFAOYSA-N 0 2 192.174 1.154 10 0 ADAELN O=C1COc2cc(O)c(F)c(F)c21 714092726 572587631 /nfs/dbraw/zinc/58/76/31/572587631.db2.gz DQRRYRVYUYEDKX-UHFFFAOYSA-N 0 2 186.113 1.246 10 0 ADAELN Cc1cn(C)c(C(C)(C)C(=O)[O-])[nH+]1 74300671 572593582 /nfs/dbraw/zinc/59/35/82/572593582.db2.gz MJNNLRAHVOMEFK-UHFFFAOYSA-N 0 2 182.223 1.091 10 0 ADAELN CCc1[nH]c(C(C)C)[nH+]c1C(=O)[O-] 74300784 572594102 /nfs/dbraw/zinc/59/41/02/572594102.db2.gz BZLKIGDHIBOVCA-UHFFFAOYSA-N 0 2 182.223 1.794 10 0 ADAELN CC(C)Cn1c[nH+]cc1CC(=O)[O-] 74300668 572594222 /nfs/dbraw/zinc/59/42/22/572594222.db2.gz IBVXTBXVVJSYKB-UHFFFAOYSA-N 0 2 182.223 1.166 10 0 ADAELN CC(C)Cc1[nH]c(CC(=O)[O-])c[nH+]1 74300761 572594527 /nfs/dbraw/zinc/59/45/27/572594527.db2.gz WOEPRKGKEKQTCU-UHFFFAOYSA-N 0 2 182.223 1.235 10 0 ADAELN Cc1cn(CC(C)(C)C(=O)[O-])c[nH+]1 74300655 572594997 /nfs/dbraw/zinc/59/49/97/572594997.db2.gz FYYWYPAOQKKDAD-UHFFFAOYSA-N 0 2 182.223 1.302 10 0 ADAELN CCc1[nH]c(C2CC2)[nH+]c1C(=O)[O-] 74303916 572601358 /nfs/dbraw/zinc/60/13/58/572601358.db2.gz JXVBIIDCESKRQD-UHFFFAOYSA-N 0 2 180.207 1.548 10 0 ADAELN O=C([O-])CCn1c[nH+]c(C2CC2)c1 74303998 572601800 /nfs/dbraw/zinc/60/18/00/572601800.db2.gz KOOXWLOKIUSDCW-UHFFFAOYSA-N 0 2 180.207 1.235 10 0 ADAELN C[C@@H](C(=O)[O-])c1[nH]cc(C2CC2)[nH+]1 74303792 572601933 /nfs/dbraw/zinc/60/19/33/572601933.db2.gz ZGNZMCVRROTLSA-RXMQYKEDSA-N 0 2 180.207 1.475 10 0 ADAELN C[C@@H]1CCc2[nH]c(C(=O)[O-])[nH+]c2C1 74304025 572602101 /nfs/dbraw/zinc/60/21/01/572602101.db2.gz CVLLKWAIUOHPNO-RXMQYKEDSA-N 0 2 180.207 1.233 10 0 ADAELN C[C@@H]1CCc2[nH+]c(C(=O)[O-])[nH]c2C1 74304025 572602106 /nfs/dbraw/zinc/60/21/06/572602106.db2.gz CVLLKWAIUOHPNO-RXMQYKEDSA-N 0 2 180.207 1.233 10 0 ADAELN C[C@H](C(=O)[O-])c1[nH]cc(C2CC2)[nH+]1 74303791 572602524 /nfs/dbraw/zinc/60/25/24/572602524.db2.gz ZGNZMCVRROTLSA-YFKPBYRVSA-N 0 2 180.207 1.475 10 0 ADAELN C[C@H]1CCc2[nH]c(C(=O)[O-])[nH+]c2C1 74304027 572603626 /nfs/dbraw/zinc/60/36/26/572603626.db2.gz CVLLKWAIUOHPNO-YFKPBYRVSA-N 0 2 180.207 1.233 10 0 ADAELN C[C@H]1CCc2[nH+]c(C(=O)[O-])[nH]c2C1 74304027 572603631 /nfs/dbraw/zinc/60/36/31/572603631.db2.gz CVLLKWAIUOHPNO-YFKPBYRVSA-N 0 2 180.207 1.233 10 0 ADAELN Cc1c[nH]c([C@@H](C(=O)[O-])C2CC2)[nH+]1 74303939 572603663 /nfs/dbraw/zinc/60/36/63/572603663.db2.gz PICFQDWQWDRLDV-ZETCQYMHSA-N 0 2 180.207 1.296 10 0 ADAELN CCc1[nH]c(C2CC2)c(C(=O)[O-])[nH+]1 74303970 572603867 /nfs/dbraw/zinc/60/38/67/572603867.db2.gz GZIANPCJNBIBCM-UHFFFAOYSA-N 0 2 180.207 1.548 10 0 ADAELN O=C([O-])c1[nH]c(C2CCCC2)c[nH+]1 74304022 572603971 /nfs/dbraw/zinc/60/39/71/572603971.db2.gz FDHQIIPRQMUDAL-UHFFFAOYSA-N 0 2 180.207 1.766 10 0 ADAELN O=C([O-])c1[nH]cc(C2CCCC2)[nH+]1 74304022 572603974 /nfs/dbraw/zinc/60/39/74/572603974.db2.gz FDHQIIPRQMUDAL-UHFFFAOYSA-N 0 2 180.207 1.766 10 0 ADAELN CCc1c[nH]c(C2(C(=O)[O-])CC2)[nH+]1 74303802 572604401 /nfs/dbraw/zinc/60/44/01/572604401.db2.gz VNMQFZQQQLHAMC-UHFFFAOYSA-N 0 2 180.207 1.088 10 0 ADAELN COCOc1c(C)cc[nH+]c1C(=O)[O-] 238356557 572606377 /nfs/dbraw/zinc/60/63/77/572606377.db2.gz OWTATSDQADLPPG-UHFFFAOYSA-N 0 2 197.190 1.071 10 0 ADAELN CCCCCc1[nH]cc(C(=O)[O-])[nH+]1 115190495 572609307 /nfs/dbraw/zinc/60/93/07/572609307.db2.gz BGUBZIIOTMHVAR-UHFFFAOYSA-N 0 2 182.223 1.841 10 0 ADAELN O=C1C=C2c3ccccc3NC2O1 140773449 572607881 /nfs/dbraw/zinc/60/78/81/572607881.db2.gz JEJSFRLNEOOWAP-JTQLQIEISA-N 0 2 173.171 1.378 10 0 ADAELN O=C1C=C2c3ccccc3NC2O1 140773628 572607902 /nfs/dbraw/zinc/60/79/02/572607902.db2.gz JEJSFRLNEOOWAP-SNVBAGLBSA-N 0 2 173.171 1.378 10 0 ADAELN Cc1c(F)ccc2[nH]c(=O)c(O)cc12 140869739 572611110 /nfs/dbraw/zinc/61/11/10/572611110.db2.gz XDJTZZOKMMAALQ-UHFFFAOYSA-N 0 2 193.177 1.681 10 0 ADAELN Nc1cc[nH+]cc1[C@@H]([NH3+])c1ccoc1 69946495 572612960 /nfs/dbraw/zinc/61/29/60/572612960.db2.gz NMYOADMIRBQTPZ-JTQLQIEISA-N 0 2 189.218 1.305 10 0 ADAELN Nc1cc[nH+]cc1[C@H]([NH3+])c1ccoc1 69946493 572615845 /nfs/dbraw/zinc/61/58/45/572615845.db2.gz NMYOADMIRBQTPZ-SNVBAGLBSA-N 0 2 189.218 1.305 10 0 ADAELN Cc1[nH+]cc2scc(C(=O)[O-])n12 74301049 572615866 /nfs/dbraw/zinc/61/58/66/572615866.db2.gz XFBAUYZSTWEWHD-UHFFFAOYSA-N 0 2 182.204 1.402 10 0 ADAELN CCC[C@@H](C(=O)[O-])c1c[nH+]c[nH]1 115373081 572616090 /nfs/dbraw/zinc/61/60/90/572616090.db2.gz KYEKOUDFHNCROC-ZCFIWIBFSA-N 0 2 168.196 1.378 10 0 ADAELN CCC[C@@H](C(=O)[O-])c1c[nH]c[nH+]1 115373081 572616095 /nfs/dbraw/zinc/61/60/95/572616095.db2.gz KYEKOUDFHNCROC-ZCFIWIBFSA-N 0 2 168.196 1.378 10 0 ADAELN CCC[C@H](C(=O)[O-])c1c[nH+]c[nH]1 115373083 572617394 /nfs/dbraw/zinc/61/73/94/572617394.db2.gz KYEKOUDFHNCROC-LURJTMIESA-N 0 2 168.196 1.378 10 0 ADAELN CCC[C@H](C(=O)[O-])c1c[nH]c[nH+]1 115373083 572617398 /nfs/dbraw/zinc/61/73/98/572617398.db2.gz KYEKOUDFHNCROC-LURJTMIESA-N 0 2 168.196 1.378 10 0 ADAELN COC(=O)C=C(O)c1ccccc1N 72232962 572617973 /nfs/dbraw/zinc/61/79/73/572617973.db2.gz ZFQCUVIOKJPYHM-UHFFFAOYSA-N 0 2 193.202 1.015 10 0 ADAELN CC[C@H](C)[C@@H](C(=O)[O-])n1cc[nH+]c1 74300937 572618462 /nfs/dbraw/zinc/61/84/62/572618462.db2.gz DPWYWLAGDRIOBW-YUMQZZPRSA-N 0 2 182.223 1.555 10 0 ADAELN Cc1cc(N)c(C(=O)[O-])c(Cl)[nH+]1 115413679 572620336 /nfs/dbraw/zinc/62/03/36/572620336.db2.gz AONPTXOOQKSCLK-UHFFFAOYSA-N 0 2 186.598 1.324 10 0 ADAELN O=C1N=NC(SC/C=C\Cl)N1 307852120 572649232 /nfs/dbraw/zinc/64/92/32/572649232.db2.gz ARBORKXSJNSZSG-UPHRSURJSA-N 0 2 191.643 1.355 10 0 ADAELN O=c1[nH]nc(SC/C=C\Cl)[nH]1 307852120 572649233 /nfs/dbraw/zinc/64/92/33/572649233.db2.gz ARBORKXSJNSZSG-UPHRSURJSA-N 0 2 191.643 1.355 10 0 ADAELN C=C/C=C\CCn1c[nH+]c(C(=O)[O-])c1 713446244 572651611 /nfs/dbraw/zinc/65/16/11/572651611.db2.gz YEFGYSPCOPGDMV-ARJAWSKDSA-N 0 2 192.218 1.714 10 0 ADAELN C=C/C=C/CCn1c[nH+]c(C(=O)[O-])c1 713446255 572652365 /nfs/dbraw/zinc/65/23/65/572652365.db2.gz YEFGYSPCOPGDMV-ONEGZZNKSA-N 0 2 192.218 1.714 10 0 ADAELN O=C1COc2ccc(Cl)c(O)c21 714119059 572652617 /nfs/dbraw/zinc/65/26/17/572652617.db2.gz MLXZVVWLQGEWLX-UHFFFAOYSA-N 0 2 184.578 1.621 10 0 ADAELN Cc1c[nH]c(C(C)(C)C(=O)[O-])[nH+]1 74334052 572658459 /nfs/dbraw/zinc/65/84/59/572658459.db2.gz JIZUVZOALRUZOB-UHFFFAOYSA-N 0 2 168.196 1.080 10 0 ADAELN Cc1[nH]c(C(C)(C)C(=O)[O-])c[nH+]1 74334335 572659432 /nfs/dbraw/zinc/65/94/32/572659432.db2.gz QTBAFLGMZZZPTB-UHFFFAOYSA-N 0 2 168.196 1.080 10 0 ADAELN CC[C@@H](C(=O)[O-])n1c[nH+]c(C)c1 74334547 572660154 /nfs/dbraw/zinc/66/01/54/572660154.db2.gz SIZRORLIQFIQNC-ZETCQYMHSA-N 0 2 168.196 1.227 10 0 ADAELN CC[C@H](C(=O)[O-])n1c[nH+]c(C)c1 74334550 572660875 /nfs/dbraw/zinc/66/08/75/572660875.db2.gz SIZRORLIQFIQNC-SSDOTTSWSA-N 0 2 168.196 1.227 10 0 ADAELN CCc1cn([C@H](C)C(=O)[O-])c[nH+]1 74334561 572661733 /nfs/dbraw/zinc/66/17/33/572661733.db2.gz RDGNBDDHFRCZCQ-ZCFIWIBFSA-N 0 2 168.196 1.091 10 0 ADAELN CCc1cn([C@@H](C)C(=O)[O-])c[nH+]1 74334559 572661994 /nfs/dbraw/zinc/66/19/94/572661994.db2.gz RDGNBDDHFRCZCQ-LURJTMIESA-N 0 2 168.196 1.091 10 0 ADAELN S=c1[nH]nc([C@H]2CCOC2)o1 48628113 572681066 /nfs/dbraw/zinc/68/10/66/572681066.db2.gz HUFWGCDCZGIFIG-BYPYZUCNSA-N 0 2 172.209 1.236 10 0 ADAELN CO[C@H](C1=NC(=O)CN1)C(C)(C)C 234792245 572684509 /nfs/dbraw/zinc/68/45/09/572684509.db2.gz CXNXMGWCJLFGEV-SSDOTTSWSA-N 0 2 184.239 1.849 10 0 ADAELN CCn1c[nH+]cc1CCCC(=O)[O-] 85184327 572685989 /nfs/dbraw/zinc/68/59/89/572685989.db2.gz KELLQIYBELDQQL-UHFFFAOYSA-N 0 2 182.223 1.310 10 0 ADAELN CC(=O)Nc1c(O)ccc(C=O)c1C 214713315 572686220 /nfs/dbraw/zinc/68/62/20/572686220.db2.gz PSASBKACALECMK-UHFFFAOYSA-N 0 2 193.202 1.472 10 0 ADAELN CC(=O)Nc1cc(C=O)c(C)cc1O 214713682 572686196 /nfs/dbraw/zinc/68/61/96/572686196.db2.gz WAKJGLUYJNYCSF-UHFFFAOYSA-N 0 2 193.202 1.472 10 0 ADAELN CCCn1c[nH+]cc1[C@H]1C[C@H]1C(=O)[O-] 85187236 572690774 /nfs/dbraw/zinc/69/07/74/572690774.db2.gz DTNDXAKHZRAZPU-JGVFFNPUSA-N 0 2 194.234 1.481 10 0 ADAELN CCCn1c[nH+]cc1[C@H]1C[C@@H]1C(=O)[O-] 85187232 572691109 /nfs/dbraw/zinc/69/11/09/572691109.db2.gz DTNDXAKHZRAZPU-YUMQZZPRSA-N 0 2 194.234 1.481 10 0 ADAELN CCCn1c[nH+]cc1CCCC(=O)[O-] 85191449 572691986 /nfs/dbraw/zinc/69/19/86/572691986.db2.gz LXPJVIDUKOQFPR-UHFFFAOYSA-N 0 2 196.250 1.700 10 0 ADAELN CCCn1c[nH+]cc1/C=C/C(=O)[O-] 85186072 572691996 /nfs/dbraw/zinc/69/19/96/572691996.db2.gz QOVWPIGJVNIKME-ONEGZZNKSA-N 0 2 180.207 1.391 10 0 ADAELN CC(C)n1c[nH+]cc1CCC(=O)[O-] 85187894 572692462 /nfs/dbraw/zinc/69/24/62/572692462.db2.gz YADVSPXCTSBOSL-UHFFFAOYSA-N 0 2 182.223 1.481 10 0 ADAELN CCCn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)[O-] 85187234 572692726 /nfs/dbraw/zinc/69/27/26/572692726.db2.gz DTNDXAKHZRAZPU-HTQZYQBOSA-N 0 2 194.234 1.481 10 0 ADAELN O=C([O-])CCc1c[nH+]cn1C1CC1 85189693 572694103 /nfs/dbraw/zinc/69/41/03/572694103.db2.gz FMZHPMFRAOIRNM-UHFFFAOYSA-N 0 2 180.207 1.235 10 0 ADAELN CCCn1c[nH+]cc1[C@@H]1C[C@@H]1C(=O)[O-] 85187231 572693889 /nfs/dbraw/zinc/69/38/89/572693889.db2.gz DTNDXAKHZRAZPU-SFYZADRCSA-N 0 2 194.234 1.481 10 0 ADAELN CC(C)n1c[nH+]cc1CCCC(=O)[O-] 85188432 572694356 /nfs/dbraw/zinc/69/43/56/572694356.db2.gz BXBBYWKFBMXVNH-UHFFFAOYSA-N 0 2 196.250 1.871 10 0 ADAELN O=C([O-])CCCc1c[nH+]cn1C1CC1 85190114 572694518 /nfs/dbraw/zinc/69/45/18/572694518.db2.gz IDFCFIQCILGWQU-UHFFFAOYSA-N 0 2 194.234 1.625 10 0 ADAELN Cc1ccc(-c2c(O)[nH][nH]c2=O)cc1 116464270 572702278 /nfs/dbraw/zinc/70/22/78/572702278.db2.gz DEGCXNGRQAQPBD-UHFFFAOYSA-N 0 2 190.202 1.384 10 0 ADAELN Cc1cc(-c2n[nH]c(=O)[nH]2)ccc1F 70584050 572703498 /nfs/dbraw/zinc/70/34/98/572703498.db2.gz XDWIXWZEDMIFQE-UHFFFAOYSA-N 0 2 193.181 1.213 10 0 ADAELN CC(C)(C)c1c[nH]c(C=CC(=O)[O-])[nH+]1 714534968 572705828 /nfs/dbraw/zinc/70/58/28/572705828.db2.gz BENUADVKVQYKBI-PLNGDYQASA-N 0 2 194.234 1.805 10 0 ADAELN O=C([O-])c1[nH+]cccc1OCCF 87774168 572708163 /nfs/dbraw/zinc/70/81/63/572708163.db2.gz RZDREUSLZAWORG-UHFFFAOYSA-N 0 2 185.154 1.128 10 0 ADAELN C[C@@H](C[NH2+]Nc1ccccc1)C(=O)[O-] 238426658 572708995 /nfs/dbraw/zinc/70/89/95/572708995.db2.gz XJMMEHDLNSTWEE-QMMMGPOBSA-N 0 2 194.234 1.324 10 0 ADAELN C[C@H](C[NH2+]Nc1ccccc1)C(=O)[O-] 238425649 572709594 /nfs/dbraw/zinc/70/95/94/572709594.db2.gz XJMMEHDLNSTWEE-MRVPVSSYSA-N 0 2 194.234 1.324 10 0 ADAELN Cc1ccc(OCCF)c(C(=O)[O-])[nH+]1 87775617 572712208 /nfs/dbraw/zinc/71/22/08/572712208.db2.gz HMRONLRGGAUDGS-UHFFFAOYSA-N 0 2 199.181 1.437 10 0 ADAELN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]OC1CCCC1 236435897 572715399 /nfs/dbraw/zinc/71/53/99/572715399.db2.gz CREPFPJCMIOVHT-BDAKNGLRSA-N 0 2 199.250 1.313 10 0 ADAELN C[C@@H]1Cc2cc(N)c(C(=O)[O-])cc2[NH2+]1 713735675 572723405 /nfs/dbraw/zinc/72/34/05/572723405.db2.gz RTZQHMBZMSDCFQ-RXMQYKEDSA-N 0 2 192.218 1.324 10 0 ADAELN CC1(C)C[C@H]1[NH2+]Cc1c[nH+]c[nH]1 54765290 572724087 /nfs/dbraw/zinc/72/40/87/572724087.db2.gz COLQMNPNOVGNKY-MRVPVSSYSA-N 0 2 165.240 1.298 10 0 ADAELN CC/C(=C\C[NH2+]CC(F)F)C(=O)[O-] 308109496 572731858 /nfs/dbraw/zinc/73/18/58/572731858.db2.gz RDKBQNYOZILQIE-ZZXKWVIFSA-N 0 2 193.193 1.262 10 0 ADAELN O=C([O-])[C@H]1CC[C@@H]1[NH2+]OC1CCCC1 236451135 572740388 /nfs/dbraw/zinc/74/03/88/572740388.db2.gz CREPFPJCMIOVHT-IUCAKERBSA-N 0 2 199.250 1.313 10 0 ADAELN O=C([O-])[C@H]1CC[C@H]1[NH2+]OC1CCCC1 236454926 572741290 /nfs/dbraw/zinc/74/12/90/572741290.db2.gz CREPFPJCMIOVHT-DTWKUNHWSA-N 0 2 199.250 1.313 10 0 ADAELN CCn1cc[nH+]c1CC[C@H](C)C(=O)[O-] 87925721 572748569 /nfs/dbraw/zinc/74/85/69/572748569.db2.gz RVOCCBIHJMLFPS-QMMMGPOBSA-N 0 2 196.250 1.556 10 0 ADAELN C[C@H](CCc1ccc[nH+]c1N)C(=O)[O-] 87925578 572748921 /nfs/dbraw/zinc/74/89/21/572748921.db2.gz XQETUTLEHOOPTK-SSDOTTSWSA-N 0 2 194.234 1.317 10 0 ADAELN C[C@H](Cc1[nH+]ccn1C)[C@@H](C)C(=O)[O-] 87926211 572749007 /nfs/dbraw/zinc/74/90/07/572749007.db2.gz LMEGTXNMJJMMGO-HTQZYQBOSA-N 0 2 196.250 1.319 10 0 ADAELN C[C@@H](CC(=O)[O-])Cc1ccc[nH+]c1N 87925317 572749042 /nfs/dbraw/zinc/74/90/42/572749042.db2.gz IYSRQRMAFCWUPI-SSDOTTSWSA-N 0 2 194.234 1.317 10 0 ADAELN CCn1cc[nH+]c1CC[C@@H](C)C(=O)[O-] 87925720 572749183 /nfs/dbraw/zinc/74/91/83/572749183.db2.gz RVOCCBIHJMLFPS-MRVPVSSYSA-N 0 2 196.250 1.556 10 0 ADAELN CCn1cc[nH+]c1C(C)(C)CC(=O)[O-] 87924371 572749225 /nfs/dbraw/zinc/74/92/25/572749225.db2.gz MLRSFBFEDKVWAX-UHFFFAOYSA-N 0 2 196.250 1.655 10 0 ADAELN CCCn1cc[nH+]c1[C@@H](C)CC(=O)[O-] 87925212 572749353 /nfs/dbraw/zinc/74/93/53/572749353.db2.gz IUBVPMKBKJGHPY-QMMMGPOBSA-N 0 2 196.250 1.871 10 0 ADAELN C[C@H](CCc1[nH+]ccn1C)C(=O)[O-] 87925654 572749402 /nfs/dbraw/zinc/74/94/02/572749402.db2.gz FQYIXDLKFANGRT-SSDOTTSWSA-N 0 2 182.223 1.073 10 0 ADAELN CCn1cc[nH+]c1[C@H](C)[C@H](C)C(=O)[O-] 87926293 572749497 /nfs/dbraw/zinc/74/94/97/572749497.db2.gz ATQPDQFBHIPSIL-SFYZADRCSA-N 0 2 196.250 1.727 10 0 ADAELN CCn1cc[nH+]c1[C@H](C)[C@@H](C)C(=O)[O-] 87926291 572749622 /nfs/dbraw/zinc/74/96/22/572749622.db2.gz ATQPDQFBHIPSIL-HTQZYQBOSA-N 0 2 196.250 1.727 10 0 ADAELN C[C@@H](Cc1[nH+]ccn1C)[C@H](C)C(=O)[O-] 87926212 572749718 /nfs/dbraw/zinc/74/97/18/572749718.db2.gz LMEGTXNMJJMMGO-YUMQZZPRSA-N 0 2 196.250 1.319 10 0 ADAELN CCn1cc[nH+]c1C[C@@H](C)CC(=O)[O-] 87925465 572749845 /nfs/dbraw/zinc/74/98/45/572749845.db2.gz LEZACMPMRZYVHV-MRVPVSSYSA-N 0 2 196.250 1.556 10 0 ADAELN C[C@H](C(=O)[O-])[C@H](C)Cc1[nH+]ccn1C 87926213 572749915 /nfs/dbraw/zinc/74/99/15/572749915.db2.gz LMEGTXNMJJMMGO-SFYZADRCSA-N 0 2 196.250 1.319 10 0 ADAELN Cn1cc[nH+]c1CC(C)(C)CC(=O)[O-] 87924285 572749943 /nfs/dbraw/zinc/74/99/43/572749943.db2.gz FQJVLNCWKHQQFL-UHFFFAOYSA-N 0 2 196.250 1.464 10 0 ADAELN CCCn1cc[nH+]c1[C@H](C)CC(=O)[O-] 87925213 572749977 /nfs/dbraw/zinc/74/99/77/572749977.db2.gz IUBVPMKBKJGHPY-MRVPVSSYSA-N 0 2 196.250 1.871 10 0 ADAELN C[C@@H](Cc1[nH+]ccn1C)[C@@H](C)C(=O)[O-] 87926210 572750259 /nfs/dbraw/zinc/75/02/59/572750259.db2.gz LMEGTXNMJJMMGO-JGVFFNPUSA-N 0 2 196.250 1.319 10 0 ADAELN Nc1cc(CCCC(=O)[O-])cc[nH+]1 87925722 572750308 /nfs/dbraw/zinc/75/03/08/572750308.db2.gz BBFFDBUDFJJGDF-UHFFFAOYSA-N 0 2 180.207 1.071 10 0 ADAELN C[C@H](CC(=O)[O-])Cc1ccc[nH+]c1N 87925316 572750373 /nfs/dbraw/zinc/75/03/73/572750373.db2.gz IYSRQRMAFCWUPI-ZETCQYMHSA-N 0 2 194.234 1.317 10 0 ADAELN C[C@@H](CC(=O)[O-])Cc1cc[nH+]c(N)c1 87925215 572750382 /nfs/dbraw/zinc/75/03/82/572750382.db2.gz PYQIRRPNXYTJLJ-SSDOTTSWSA-N 0 2 194.234 1.317 10 0 ADAELN C[C@@H](CCc1[nH+]ccn1C)C(=O)[O-] 87925653 572750466 /nfs/dbraw/zinc/75/04/66/572750466.db2.gz FQYIXDLKFANGRT-ZETCQYMHSA-N 0 2 182.223 1.073 10 0 ADAELN CCn1cc[nH+]c1[C@@H](C)[C@@H](C)C(=O)[O-] 87926290 572750485 /nfs/dbraw/zinc/75/04/85/572750485.db2.gz ATQPDQFBHIPSIL-JGVFFNPUSA-N 0 2 196.250 1.727 10 0 ADAELN CCn1cc[nH+]c1[C@@H](C)[C@H](C)C(=O)[O-] 87926292 572750490 /nfs/dbraw/zinc/75/04/90/572750490.db2.gz ATQPDQFBHIPSIL-YUMQZZPRSA-N 0 2 196.250 1.727 10 0 ADAELN C[C@H](CC(=O)[O-])Cc1cc[nH+]c(N)c1 87925214 572750497 /nfs/dbraw/zinc/75/04/97/572750497.db2.gz PYQIRRPNXYTJLJ-ZETCQYMHSA-N 0 2 194.234 1.317 10 0 ADAELN Nc1[nH+]cccc1CCCC(=O)[O-] 87925754 572750548 /nfs/dbraw/zinc/75/05/48/572750548.db2.gz HYGNCGNDVPKVQO-UHFFFAOYSA-N 0 2 180.207 1.071 10 0 ADAELN CCn1cc[nH+]c1C[C@H](C)CC(=O)[O-] 87925466 572750838 /nfs/dbraw/zinc/75/08/38/572750838.db2.gz LEZACMPMRZYVHV-QMMMGPOBSA-N 0 2 196.250 1.556 10 0 ADAELN C[C@H](CCc1cc[nH+]c(N)c1)C(=O)[O-] 87925478 572750948 /nfs/dbraw/zinc/75/09/48/572750948.db2.gz XFYWCNROYYRUGW-SSDOTTSWSA-N 0 2 194.234 1.317 10 0 ADAELN C[C@@H](CCc1cc[nH+]c(N)c1)C(=O)[O-] 87925477 572750986 /nfs/dbraw/zinc/75/09/86/572750986.db2.gz XFYWCNROYYRUGW-ZETCQYMHSA-N 0 2 194.234 1.317 10 0 ADAELN C[C@@H](CCc1ccc[nH+]c1N)C(=O)[O-] 87925577 572751122 /nfs/dbraw/zinc/75/11/22/572751122.db2.gz XQETUTLEHOOPTK-ZETCQYMHSA-N 0 2 194.234 1.317 10 0 ADAELN CCCn1cc[nH+]c1CCC(=O)[O-] 85491053 572752406 /nfs/dbraw/zinc/75/24/06/572752406.db2.gz YBNURCVBHCRSJV-UHFFFAOYSA-N 0 2 182.223 1.310 10 0 ADAELN CSCC(=O)NOC/C=C/Cl 307912824 572762682 /nfs/dbraw/zinc/76/26/82/572762682.db2.gz YIYYWBQKFPTIOK-NSCUHMNNSA-N 0 2 195.671 1.150 10 0 ADAELN CSCC(=O)NOC/C=C\Cl 307912823 572763667 /nfs/dbraw/zinc/76/36/67/572763667.db2.gz YIYYWBQKFPTIOK-IHWYPQMZSA-N 0 2 195.671 1.150 10 0 ADAELN O=C([O-])c1cn(CCCCF)c[nH+]1 308126352 572770247 /nfs/dbraw/zinc/77/02/47/572770247.db2.gz DBTZDBNTJUYQCL-UHFFFAOYSA-N 0 2 186.186 1.331 10 0 ADAELN CC=CCC[NH2+]Cc1c[nH+]c[nH]1 307923783 572773389 /nfs/dbraw/zinc/77/33/89/572773389.db2.gz BAWBWABQXVHCKM-IHWYPQMZSA-N 0 2 165.240 1.466 10 0 ADAELN C[NH+](C)c1ccc(NCC(=O)[O-])cc1 55460251 572776585 /nfs/dbraw/zinc/77/65/85/572776585.db2.gz MOECQFJGEDVQPV-UHFFFAOYSA-N 0 2 194.234 1.249 10 0 ADAELN CCC[C@H]([NH3+])c1cc(N)c(C)c[nH+]1 713750912 572786525 /nfs/dbraw/zinc/78/65/25/572786525.db2.gz XCROHPXCRVWRBR-QMMMGPOBSA-N 0 2 179.267 1.772 10 0 ADAELN CCC[C@@H]([NH3+])c1cc(N)c(C)c[nH+]1 713750907 572787699 /nfs/dbraw/zinc/78/76/99/572787699.db2.gz XCROHPXCRVWRBR-MRVPVSSYSA-N 0 2 179.267 1.772 10 0 ADAELN Cc1cc(S)c(N)cc1O 141679625 572797892 /nfs/dbraw/zinc/79/78/92/572797892.db2.gz UTMPCRJMTRXOEP-UHFFFAOYSA-N 0 2 155.222 1.572 10 0 ADAELN Cc1ccc(C)c(-c2nc(=O)o[nH]2)c1 49670074 572802631 /nfs/dbraw/zinc/80/26/31/572802631.db2.gz BIKGSNZDCNRGLU-UHFFFAOYSA-N 0 2 190.202 1.647 10 0 ADAELN COC(=O)C=C(O)c1c[nH]c(C)c1 75085878 572808378 /nfs/dbraw/zinc/80/83/78/572808378.db2.gz WVFYKRJHCWNDGP-UHFFFAOYSA-N 0 2 181.191 1.069 10 0 ADAELN C[C@@H]1CCc2[nH+]cc(C(=O)[O-])cc2C1 49806686 572810872 /nfs/dbraw/zinc/81/08/72/572810872.db2.gz YZPPAFGBPUVKQV-SSDOTTSWSA-N 0 2 191.230 1.905 10 0 ADAELN C[C@H]1CCc2cc(C(=O)[O-])c[nH+]c2C1 49806685 572810983 /nfs/dbraw/zinc/81/09/83/572810983.db2.gz SSQIMSWGDNGQCB-ZETCQYMHSA-N 0 2 191.230 1.905 10 0 ADAELN C[C@H]1CCc2[nH+]cc(C(=O)[O-])cc2C1 49806687 572811562 /nfs/dbraw/zinc/81/15/62/572811562.db2.gz YZPPAFGBPUVKQV-ZETCQYMHSA-N 0 2 191.230 1.905 10 0 ADAELN C[C@@H]1CCCn2cc(CC(=O)[O-])[nH+]c21 49811336 572813108 /nfs/dbraw/zinc/81/31/08/572813108.db2.gz OSKLGNVEMQPSPX-SSDOTTSWSA-N 0 2 194.234 1.408 10 0 ADAELN COC(=O)C=C([O-])c1ccc[nH+]c1C 75086751 572812781 /nfs/dbraw/zinc/81/27/81/572812781.db2.gz BNOCFZSNYVITLT-UHFFFAOYSA-N 0 2 193.202 1.136 10 0 ADAELN CC[C@@H](C(=O)[O-])c1cc(OC)cc[nH+]1 75086974 572812920 /nfs/dbraw/zinc/81/29/20/572812920.db2.gz SETOQDWYNVBAPZ-MRVPVSSYSA-N 0 2 195.218 1.668 10 0 ADAELN COC(=O)C=C([O-])c1c[nH+]ccc1C 75086756 572813629 /nfs/dbraw/zinc/81/36/29/572813629.db2.gz MUKZIYXEVWRXBA-UHFFFAOYSA-N 0 2 193.202 1.136 10 0 ADAELN C[C@H]1CCCn2cc(CC(=O)[O-])[nH+]c21 49811337 572813907 /nfs/dbraw/zinc/81/39/07/572813907.db2.gz OSKLGNVEMQPSPX-ZETCQYMHSA-N 0 2 194.234 1.408 10 0 ADAELN COc1ccn2ncc(O)c2c1 75118965 572818968 /nfs/dbraw/zinc/81/89/68/572818968.db2.gz PQHJHUHPNBGYSU-UHFFFAOYSA-N 0 2 164.164 1.049 10 0 ADAELN CC/C(=C/c1[nH]c(C)c(C)[nH+]1)C(=O)[O-] 714341701 572828675 /nfs/dbraw/zinc/82/86/75/572828675.db2.gz BBGVZNBEZLXSMY-YVMONPNESA-N 0 2 194.234 1.905 10 0 ADAELN CC(C)c1oc2c(c1C[NH3+])C[N@@H+](C)C2 214773862 572830567 /nfs/dbraw/zinc/83/05/67/572830567.db2.gz GETPQFSRNNDDMV-UHFFFAOYSA-N 0 2 194.278 1.807 10 0 ADAELN Cc1[nH]c(C[NH3+])c(-c2cc[nH]c2)[nH+]1 71497048 572832229 /nfs/dbraw/zinc/83/22/29/572832229.db2.gz YEUUCIXRVQIJIC-UHFFFAOYSA-N 0 2 176.223 1.172 10 0 ADAELN CC(C)c1[nH+]c(CC(=O)[O-])cn1C 71494005 572832682 /nfs/dbraw/zinc/83/26/82/572832682.db2.gz SDUAIWWUHFYNBP-UHFFFAOYSA-N 0 2 182.223 1.171 10 0 ADAELN CCc1c[nH]n2c(=O)c(C)c(C)nc12 71473891 572832744 /nfs/dbraw/zinc/83/27/44/572832744.db2.gz UTXPOFDINZYGEL-UHFFFAOYSA-N 0 2 191.234 1.202 10 0 ADAELN Cc1[nH]c(C(C)C)[nH+]c1CC(=O)[O-] 71494016 572834003 /nfs/dbraw/zinc/83/40/03/572834003.db2.gz VVOVLDRNQNWVKR-UHFFFAOYSA-N 0 2 182.223 1.469 10 0 ADAELN CC[C@H](Cc1c[nH+]cn1CC)C(=O)[O-] 714348371 572835065 /nfs/dbraw/zinc/83/50/65/572835065.db2.gz AAPAPNMEVXPSQO-MRVPVSSYSA-N 0 2 196.250 1.556 10 0 ADAELN Cc1[nH+]cc2scc(CC(=O)[O-])n12 75386686 572835107 /nfs/dbraw/zinc/83/51/07/572835107.db2.gz SUEWCQHJSJTNJH-UHFFFAOYSA-N 0 2 196.231 1.331 10 0 ADAELN COC1(C2=NC(=O)C(C)N2)CCCC1 234613420 572837385 /nfs/dbraw/zinc/83/73/85/572837385.db2.gz DDSRSLDXTDSEAO-UHFFFAOYSA-N 0 2 196.250 1.839 10 0 ADAELN Cc1[nH]c(-c2cc[nH]c2)c(C(=O)[O-])[nH+]1 71500920 572838559 /nfs/dbraw/zinc/83/85/59/572838559.db2.gz BZFVHZXQIFRYFR-UHFFFAOYSA-N 0 2 191.190 1.411 10 0 ADAELN Cn1c(N)cc(C(C)(C)C)c1C(=O)O 75393491 572839898 /nfs/dbraw/zinc/83/98/98/572839898.db2.gz YRFDCLZTGWZUEB-UHFFFAOYSA-N 0 2 196.250 1.603 10 0 ADAELN COCc1[nH]c(C(C)C)[nH+]c1C(=O)[O-] 75406749 572840743 /nfs/dbraw/zinc/84/07/43/572840743.db2.gz ZXTZZSUHLPEBMS-UHFFFAOYSA-N 0 2 198.222 1.378 10 0 ADAELN COCc1[nH]c(C2CC2)[nH+]c1C(=O)[O-] 75406750 572841234 /nfs/dbraw/zinc/84/12/34/572841234.db2.gz OFQPLLGQSIBGDF-UHFFFAOYSA-N 0 2 196.206 1.132 10 0 ADAELN CNc1ccc(/C=C\C(=O)[O-])c[nH+]1 118505274 572841602 /nfs/dbraw/zinc/84/16/02/572841602.db2.gz QXZPQMFWFJBUNJ-HYXAFXHYSA-N 0 2 178.191 1.221 10 0 ADAELN FC(F)CC[NH2+]Cc1c[nH+]c[nH]1 308151039 572842978 /nfs/dbraw/zinc/84/29/78/572842978.db2.gz MTTWVSIIAMJTMQ-UHFFFAOYSA-N 0 2 175.182 1.155 10 0 ADAELN CC(C)Cc1cn(C)c(CC(=O)[O-])[nH+]1 75408313 572843411 /nfs/dbraw/zinc/84/34/11/572843411.db2.gz UBFYTNMCQWUVCB-UHFFFAOYSA-N 0 2 196.250 1.246 10 0 ADAELN CN(C)c1ccc(/C=C\C(=O)[O-])c[nH+]1 118522829 572843526 /nfs/dbraw/zinc/84/35/26/572843526.db2.gz WVZPNJIUXRCLRT-XQRVVYSFSA-N 0 2 192.218 1.245 10 0 ADAELN CCONC(=O)CSCC(C)C 308152170 572846078 /nfs/dbraw/zinc/84/60/78/572846078.db2.gz NDWHLDCZCIZOGR-UHFFFAOYSA-N 0 2 191.296 1.443 10 0 ADAELN O=C([O-])c1c[nH+]cn1-c1cccs1 75518857 572851481 /nfs/dbraw/zinc/85/14/81/572851481.db2.gz CLXGKVULKGWPME-UHFFFAOYSA-N 0 2 194.215 1.632 10 0 ADAELN CC(C)c1cc2[nH+]c(C(=O)[O-])cn2[nH]1 257584110 572854094 /nfs/dbraw/zinc/85/40/94/572854094.db2.gz AHXGBFKATCQPGO-UHFFFAOYSA-N 0 2 193.206 1.484 10 0 ADAELN Nc1c(C(=O)O)[nH]c2ccsc12 75465766 572854937 /nfs/dbraw/zinc/85/49/37/572854937.db2.gz GYKKDOVQJYACLR-UHFFFAOYSA-N 0 2 182.204 1.510 10 0 ADAELN Cc1cc2[nH]c(C(=O)O)c(N)c2s1 75465709 572855209 /nfs/dbraw/zinc/85/52/09/572855209.db2.gz FNNMHBGHVIYCAN-UHFFFAOYSA-N 0 2 196.231 1.818 10 0 ADAELN O=C([O-])c1cn2[nH]c(C3CC3)cc2[nH+]1 257584385 572855974 /nfs/dbraw/zinc/85/59/74/572855974.db2.gz ZQDZKGHRJWRANI-UHFFFAOYSA-N 0 2 191.190 1.238 10 0 ADAELN CC(C)CONC(=O)CC(C)(F)F 308147622 572857398 /nfs/dbraw/zinc/85/73/98/572857398.db2.gz MOFHVPGLBMFZSA-UHFFFAOYSA-N 0 2 195.209 1.736 10 0 ADAELN Cc1ccnc2[nH]c(C(=O)O)c(N)c12 75585407 572859056 /nfs/dbraw/zinc/85/90/56/572859056.db2.gz PXYRRKUPBTXQFI-UHFFFAOYSA-N 0 2 191.190 1.152 10 0 ADAELN CC[C@@H](C(=O)[O-])c1cn(CC)c[nH+]1 308153868 572859652 /nfs/dbraw/zinc/85/96/52/572859652.db2.gz SGYDLRJBRBUWTO-SSDOTTSWSA-N 0 2 182.223 1.481 10 0 ADAELN CC[C@H](C(=O)[O-])c1cn(CC)c[nH+]1 308153869 572860389 /nfs/dbraw/zinc/86/03/89/572860389.db2.gz SGYDLRJBRBUWTO-ZETCQYMHSA-N 0 2 182.223 1.481 10 0 ADAELN Cn1c(C(=O)[O-])c[nH+]c1-c1cc[nH]c1 77604786 572874202 /nfs/dbraw/zinc/87/42/02/572874202.db2.gz UAZFMIAHLOQJPX-UHFFFAOYSA-N 0 2 191.190 1.113 10 0 ADAELN CCCc1cn(CCC(=O)[O-])c[nH+]1 77269640 572875015 /nfs/dbraw/zinc/87/50/15/572875015.db2.gz GGYMOOMWMAAPQO-UHFFFAOYSA-N 0 2 182.223 1.310 10 0 ADAELN CCc1[nH+]c(C(=O)[O-])nc2[nH]ccc12 75524107 572875521 /nfs/dbraw/zinc/87/55/21/572875521.db2.gz GLOLOIUGSMBDLP-UHFFFAOYSA-N 0 2 191.190 1.219 10 0 ADAELN CC[C@H](Cc1[nH]cc[nH+]1)C(=O)[O-] 714364545 572875647 /nfs/dbraw/zinc/87/56/47/572875647.db2.gz AWILRYJEPQBOPK-ZCFIWIBFSA-N 0 2 168.196 1.063 10 0 ADAELN CC(C)Cc1cn(CC(=O)[O-])c[nH+]1 77269645 572875888 /nfs/dbraw/zinc/87/58/88/572875888.db2.gz CULQQXATIGPQKK-UHFFFAOYSA-N 0 2 182.223 1.166 10 0 ADAELN Cc1oc2c(c1CC(=O)[O-])C[N@H+](C)C2 214791014 572878375 /nfs/dbraw/zinc/87/83/75/572878375.db2.gz QQGAWTDHFJYDID-UHFFFAOYSA-N 0 2 195.218 1.161 10 0 ADAELN Cc1oc2c(c1CC(=O)[O-])C[N@@H+](C)C2 214791014 572878379 /nfs/dbraw/zinc/87/83/79/572878379.db2.gz QQGAWTDHFJYDID-UHFFFAOYSA-N 0 2 195.218 1.161 10 0 ADAELN C[C@H]1CNc2c(c[nH]c2C(=O)O)S1 75598442 572879986 /nfs/dbraw/zinc/87/99/86/572879986.db2.gz BKPNZPFQCYTHDF-BYPYZUCNSA-N 0 2 198.247 1.619 10 0 ADAELN Cn1cc2c(c1C(=O)O)NCCS2 75599989 572880177 /nfs/dbraw/zinc/88/01/77/572880177.db2.gz AOLKNDYWKJICNU-UHFFFAOYSA-N 0 2 198.247 1.241 10 0 ADAELN C[C@@H]1CNc2c(c[nH]c2C(=O)O)S1 75598435 572880303 /nfs/dbraw/zinc/88/03/03/572880303.db2.gz BKPNZPFQCYTHDF-SCSAIBSYSA-N 0 2 198.247 1.619 10 0 ADAELN CN1CCSc2c[nH]c(C(=O)O)c21 75598835 572880400 /nfs/dbraw/zinc/88/04/00/572880400.db2.gz QFHSUGYFDCVMOO-UHFFFAOYSA-N 0 2 198.247 1.255 10 0 ADAELN CN1CCSc2[nH]c(C(=O)O)cc21 75598470 572880410 /nfs/dbraw/zinc/88/04/10/572880410.db2.gz KTJBOJGPVDAKKD-UHFFFAOYSA-N 0 2 198.247 1.255 10 0 ADAELN O=C(O)c1[nH]cc2c1NCCS2 75598455 572881581 /nfs/dbraw/zinc/88/15/81/572881581.db2.gz LRODLRQEKIEDDM-UHFFFAOYSA-N 0 2 184.220 1.231 10 0 ADAELN COCc1[nH+]cc(C(=O)[O-])n1C(C)C 77601420 572883985 /nfs/dbraw/zinc/88/39/85/572883985.db2.gz FLNURLADYVDGAL-UHFFFAOYSA-N 0 2 198.222 1.309 10 0 ADAELN CCCn1c(C(=O)[O-])c[nH+]c1COC 77602101 572884634 /nfs/dbraw/zinc/88/46/34/572884634.db2.gz NLPVIXSNHVMENC-UHFFFAOYSA-N 0 2 198.222 1.138 10 0 ADAELN CC(F)(F)CC(=O)NOC(C)(C)C 308167961 572885365 /nfs/dbraw/zinc/88/53/65/572885365.db2.gz YJOHGNCSAJASDY-UHFFFAOYSA-N 0 2 195.209 1.878 10 0 ADAELN Cc1conc1-c1[nH]c[nH+]c1C(=O)[O-] 75621023 572887257 /nfs/dbraw/zinc/88/72/57/572887257.db2.gz RWGLDXNUYXGOCG-UHFFFAOYSA-N 0 2 193.162 1.071 10 0 ADAELN CN1CCNc2sc(C(=O)O)cc21 75592053 572890558 /nfs/dbraw/zinc/89/05/58/572890558.db2.gz FUTLVESAUWXQMQ-UHFFFAOYSA-N 0 2 198.247 1.308 10 0 ADAELN C[C@H]1CNc2sc(C(=O)O)cc2N1 75591608 572890623 /nfs/dbraw/zinc/89/06/23/572890623.db2.gz IQSPGFFZZKDYQN-BYPYZUCNSA-N 0 2 198.247 1.672 10 0 ADAELN CCCC1=NN(CC2CC2)C(=O)C1 308172356 572891980 /nfs/dbraw/zinc/89/19/80/572891980.db2.gz BUJYAFMGBOKSGF-UHFFFAOYSA-N 0 2 180.251 1.785 10 0 ADAELN CC(=O)c1n[nH]c(-c2ccco2)n1 75588162 572890888 /nfs/dbraw/zinc/89/08/88/572890888.db2.gz NRTHSYCBKSWIQB-UHFFFAOYSA-N 0 2 177.163 1.267 10 0 ADAELN CC(=O)c1nc(-c2ccco2)n[nH]1 75588162 572890891 /nfs/dbraw/zinc/89/08/91/572890891.db2.gz NRTHSYCBKSWIQB-UHFFFAOYSA-N 0 2 177.163 1.267 10 0 ADAELN CC(=O)c1n[nH]c(C(F)(F)F)n1 75587944 572891001 /nfs/dbraw/zinc/89/10/01/572891001.db2.gz JLJLUOWCLQIVIB-UHFFFAOYSA-N 0 2 179.101 1.026 10 0 ADAELN CC(C)c1[nH+]c(CCC(=O)[O-])cn1C 71494007 572892446 /nfs/dbraw/zinc/89/24/46/572892446.db2.gz PJOHGEYBKVCNQT-UHFFFAOYSA-N 0 2 196.250 1.561 10 0 ADAELN C[C@@H]1CNc2cc(C(=O)O)sc2N1 75591812 572893054 /nfs/dbraw/zinc/89/30/54/572893054.db2.gz LYHDEUOSZQWDRE-SCSAIBSYSA-N 0 2 198.247 1.672 10 0 ADAELN C[C@H]1CNc2cc(C(=O)O)sc2N1 75591813 572893152 /nfs/dbraw/zinc/89/31/52/572893152.db2.gz LYHDEUOSZQWDRE-BYPYZUCNSA-N 0 2 198.247 1.672 10 0 ADAELN C[C@@H]1CNc2cc(C(=O)O)[nH]c2S1 75597669 572895427 /nfs/dbraw/zinc/89/54/27/572895427.db2.gz IWYCDTBCXQWPRA-SCSAIBSYSA-N 0 2 198.247 1.619 10 0 ADAELN O=C(O)c1cc2c([nH]1)SCCN2 75597680 572894146 /nfs/dbraw/zinc/89/41/46/572894146.db2.gz PGDAAELMDYFSKA-UHFFFAOYSA-N 0 2 184.220 1.231 10 0 ADAELN CCN([NH3+])[C@@H](C(=O)[O-])c1ccccc1 75596628 572894157 /nfs/dbraw/zinc/89/41/57/572894157.db2.gz XWMCFFDQJFJCII-SECBINFHSA-N 0 2 194.234 1.008 10 0 ADAELN CC(C)c1cc([NH3+])cc(C(=O)[O-])c1O 75597649 572895237 /nfs/dbraw/zinc/89/52/37/572895237.db2.gz FQCLCMURNPVTOS-UHFFFAOYSA-N 0 2 195.218 1.796 10 0 ADAELN CCN([NH3+])[C@H](C(=O)[O-])c1ccccc1 75596621 572895601 /nfs/dbraw/zinc/89/56/01/572895601.db2.gz XWMCFFDQJFJCII-VIFPVBQESA-N 0 2 194.234 1.008 10 0 ADAELN C[C@H]1CNc2cc(C(=O)O)[nH]c2S1 75597672 572895670 /nfs/dbraw/zinc/89/56/70/572895670.db2.gz IWYCDTBCXQWPRA-BYPYZUCNSA-N 0 2 198.247 1.619 10 0 ADAELN CCONC(=O)[C@H](C)SC(C)C 308163197 572896041 /nfs/dbraw/zinc/89/60/41/572896041.db2.gz SMPZRXFFQATNSZ-ZETCQYMHSA-N 0 2 191.296 1.584 10 0 ADAELN CC1(C)CNc2cc(C(=O)O)[nH]c2O1 75597664 572896098 /nfs/dbraw/zinc/89/60/98/572896098.db2.gz KDPUPCAJLLWCRQ-UHFFFAOYSA-N 0 2 196.206 1.296 10 0 ADAELN CCONC(=O)[C@@H](C)SC(C)C 308163196 572896182 /nfs/dbraw/zinc/89/61/82/572896182.db2.gz SMPZRXFFQATNSZ-SSDOTTSWSA-N 0 2 191.296 1.584 10 0 ADAELN [NH3+][C@@H](C[NH2+]CCF)c1ccccc1 308177914 572901565 /nfs/dbraw/zinc/90/15/65/572901565.db2.gz GDEVDJRUFCOERM-JTQLQIEISA-N 0 2 182.242 1.246 10 0 ADAELN CC(C)c1[nH+]cc2n1CC[N@@H+](C)C2 75839112 572902251 /nfs/dbraw/zinc/90/22/51/572902251.db2.gz OCMVKKHWORRUGR-UHFFFAOYSA-N 0 2 179.267 1.452 10 0 ADAELN [NH3+][C@H](C[NH2+]CCF)c1ccccc1 308177919 572902601 /nfs/dbraw/zinc/90/26/01/572902601.db2.gz GDEVDJRUFCOERM-SNVBAGLBSA-N 0 2 182.242 1.246 10 0 ADAELN C=Cn1cc[nH+]c1[C@H](C)CC(=O)[O-] 75855553 572902892 /nfs/dbraw/zinc/90/28/92/572902892.db2.gz KALFFXABASZWLD-SSDOTTSWSA-N 0 2 180.207 1.562 10 0 ADAELN C[C@H](CC(=O)[O-])c1[nH+]ccn1C1CC1 75855499 572903131 /nfs/dbraw/zinc/90/31/31/572903131.db2.gz AJRHYIWJRVBNIB-SSDOTTSWSA-N 0 2 194.234 1.796 10 0 ADAELN C[C@@H](CC(=O)[O-])c1[nH+]ccn1C1CC1 75855498 572903517 /nfs/dbraw/zinc/90/35/17/572903517.db2.gz AJRHYIWJRVBNIB-ZETCQYMHSA-N 0 2 194.234 1.796 10 0 ADAELN C[N@H+]1CCC[C@@H]([C@@H]([NH3+])c2cnco2)C1 257656303 572919587 /nfs/dbraw/zinc/91/95/87/572919587.db2.gz AGJVCVRKIKTRLP-PSASIEDQSA-N 0 2 195.266 1.016 10 0 ADAELN CCCCc1[nH]c(C[NH2+]C)c[nH+]1 86324146 572918424 /nfs/dbraw/zinc/91/84/24/572918424.db2.gz GBMUGFDFKIJXPE-UHFFFAOYSA-N 0 2 167.256 1.472 10 0 ADAELN C[N@H+]1CCC[C@H]([C@@H]([NH3+])c2ccon2)C1 257656365 572919252 /nfs/dbraw/zinc/91/92/52/572919252.db2.gz LJICLFNAPGWBLV-WCBMZHEXSA-N 0 2 195.266 1.016 10 0 ADAELN C[N@H+]1CCC[C@@H]([C@@H]([NH3+])c2ccon2)C1 257656364 572919396 /nfs/dbraw/zinc/91/93/96/572919396.db2.gz LJICLFNAPGWBLV-PSASIEDQSA-N 0 2 195.266 1.016 10 0 ADAELN C[N@H+]1CCC[C@H]([C@@H]([NH3+])c2cnoc2)C1 257656381 572919470 /nfs/dbraw/zinc/91/94/70/572919470.db2.gz PTJAKSZBFXGEOT-WCBMZHEXSA-N 0 2 195.266 1.016 10 0 ADAELN C[N@H+]1CCC[C@@H]([C@@H]([NH3+])c2cnoc2)C1 257656380 572919765 /nfs/dbraw/zinc/91/97/65/572919765.db2.gz PTJAKSZBFXGEOT-PSASIEDQSA-N 0 2 195.266 1.016 10 0 ADAELN C[N@H+]1CCC[C@H]([C@@H]([NH3+])c2cnco2)C1 257656304 572919817 /nfs/dbraw/zinc/91/98/17/572919817.db2.gz AGJVCVRKIKTRLP-WCBMZHEXSA-N 0 2 195.266 1.016 10 0 ADAELN O=C([O-])c1[nH+]cccc1OCCCF 88024024 572930139 /nfs/dbraw/zinc/93/01/39/572930139.db2.gz XDOHBLUECNTTGD-UHFFFAOYSA-N 0 2 199.181 1.518 10 0 ADAELN CO[C@H](C)Cc1[nH]c([C@H](C)[NH3+])c[nH+]1 308203906 572933228 /nfs/dbraw/zinc/93/32/28/572933228.db2.gz XHTCPLFSYBTHPD-RQJHMYQMSA-N 0 2 183.255 1.007 10 0 ADAELN CO[C@@H](C)Cc1[nH]c([C@H](C)[NH3+])c[nH+]1 308203902 572933737 /nfs/dbraw/zinc/93/37/37/572933737.db2.gz XHTCPLFSYBTHPD-BQBZGAKWSA-N 0 2 183.255 1.007 10 0 ADAELN CO[C@H](C)Cc1[nH]c([C@@H](C)[NH3+])c[nH+]1 308203905 572933968 /nfs/dbraw/zinc/93/39/68/572933968.db2.gz XHTCPLFSYBTHPD-RNFRBKRXSA-N 0 2 183.255 1.007 10 0 ADAELN CO[C@@H](C)Cc1[nH]c([C@@H](C)[NH3+])c[nH+]1 308203903 572934070 /nfs/dbraw/zinc/93/40/70/572934070.db2.gz XHTCPLFSYBTHPD-NKWVEPMBSA-N 0 2 183.255 1.007 10 0 ADAELN CC(C)(F)C[NH2+]CC[NH+]1CCCC1 308213072 572948921 /nfs/dbraw/zinc/94/89/21/572948921.db2.gz MIGXQHOQBXRUNE-UHFFFAOYSA-N 0 2 188.290 1.420 10 0 ADAELN O=C([O-])CN(c1cccc[nH+]1)C1CC1 82319945 572960295 /nfs/dbraw/zinc/96/02/95/572960295.db2.gz OEXOFMGMQMFKLG-UHFFFAOYSA-N 0 2 192.218 1.135 10 0 ADAELN CCN(CCC(=O)[O-])c1cccc[nH+]1 82319939 572961327 /nfs/dbraw/zinc/96/13/27/572961327.db2.gz WAFDPUOATIDLSK-UHFFFAOYSA-N 0 2 194.234 1.383 10 0 ADAELN CC(C)N(CC(=O)[O-])c1cccc[nH+]1 82319943 572961255 /nfs/dbraw/zinc/96/12/55/572961255.db2.gz IGDOBZGGJUIRJB-UHFFFAOYSA-N 0 2 194.234 1.381 10 0 ADAELN CC(C)(C)OC(=O)C1=NCC(O)=C1 59096095 572963752 /nfs/dbraw/zinc/96/37/52/572963752.db2.gz OHVYVAAXBYLSHA-UHFFFAOYSA-N 0 2 183.207 1.676 10 0 ADAELN CC(C)Sc1nnc(NN)s1 59048671 572964196 /nfs/dbraw/zinc/96/41/96/572964196.db2.gz WFVDSBYMHDOFPG-UHFFFAOYSA-N 0 2 190.297 1.324 10 0 ADAELN CCCSc1nnc(NN)s1 59048698 572964890 /nfs/dbraw/zinc/96/48/90/572964890.db2.gz KKNZZUUIALEHPF-UHFFFAOYSA-N 0 2 190.297 1.326 10 0 ADAELN CC(C)COc1cc[nH+]cc1C(=O)[O-] 88109068 572965379 /nfs/dbraw/zinc/96/53/79/572965379.db2.gz NETRBLQZGOLTJY-UHFFFAOYSA-N 0 2 195.218 1.815 10 0 ADAELN CCCOc1cc[nH+]cc1C(=O)[O-] 88109096 572966178 /nfs/dbraw/zinc/96/61/78/572966178.db2.gz CMYLXZAQLMNKSV-UHFFFAOYSA-N 0 2 181.191 1.569 10 0 ADAELN CC[C@@H](C)Oc1cc[nH+]cc1C(=O)[O-] 88109101 572967015 /nfs/dbraw/zinc/96/70/15/572967015.db2.gz OVLCNPQPVUYPGR-SSDOTTSWSA-N 0 2 195.218 1.957 10 0 ADAELN CC(C)n1c[nH+]cc1C[C@@H](C)C(=O)[O-] 86717453 572972404 /nfs/dbraw/zinc/97/24/04/572972404.db2.gz NQZQQCPHBGIXJR-MRVPVSSYSA-N 0 2 196.250 1.727 10 0 ADAELN CCn1c[nH+]cc1C[C@@H](C)C(=O)[O-] 86717395 572972419 /nfs/dbraw/zinc/97/24/19/572972419.db2.gz CXPVUBSTFHVFTO-SSDOTTSWSA-N 0 2 182.223 1.166 10 0 ADAELN C[C@@H](Cc1c[nH+]cn1C1CC1)C(=O)[O-] 86717838 572972585 /nfs/dbraw/zinc/97/25/85/572972585.db2.gz ADLMFYQYLJJFNZ-ZETCQYMHSA-N 0 2 194.234 1.481 10 0 ADAELN CCCn1c[nH+]cc1/C=C(/F)C(=O)[O-] 86722577 572973211 /nfs/dbraw/zinc/97/32/11/572973211.db2.gz YCGPIMYQSANPID-XBXARRHUSA-N 0 2 198.197 1.688 10 0 ADAELN CCCn1c[nH+]cc1C[C@H](C)C(=O)[O-] 86717928 572973340 /nfs/dbraw/zinc/97/33/40/572973340.db2.gz CZAVEIJZGNAAOI-QMMMGPOBSA-N 0 2 196.250 1.556 10 0 ADAELN CCCn1c[nH+]cc1/C=C(/C)C(=O)[O-] 86722214 572973351 /nfs/dbraw/zinc/97/33/51/572973351.db2.gz TXIZLFPXANDZMJ-YVMONPNESA-N 0 2 194.234 1.781 10 0 ADAELN C[C@H](Cc1c[nH+]cn1C1CC1)C(=O)[O-] 86717840 572973507 /nfs/dbraw/zinc/97/35/07/572973507.db2.gz ADLMFYQYLJJFNZ-SSDOTTSWSA-N 0 2 194.234 1.481 10 0 ADAELN CC(C)n1c[nH+]cc1C[C@H](C)C(=O)[O-] 86717454 572973851 /nfs/dbraw/zinc/97/38/51/572973851.db2.gz NQZQQCPHBGIXJR-QMMMGPOBSA-N 0 2 196.250 1.727 10 0 ADAELN CCCn1c[nH+]cc1C[C@@H](C)C(=O)[O-] 86717926 572973859 /nfs/dbraw/zinc/97/38/59/572973859.db2.gz CZAVEIJZGNAAOI-MRVPVSSYSA-N 0 2 196.250 1.556 10 0 ADAELN O=C([O-])[C@H](F)Cc1c[nH+]cn1C1CC1 88157917 572975173 /nfs/dbraw/zinc/97/51/73/572975173.db2.gz WDFXXPOZNDUQIJ-MRVPVSSYSA-N 0 2 198.197 1.183 10 0 ADAELN CCCn1cc[nH+]c1CCCC(=O)[O-] 86749243 572975929 /nfs/dbraw/zinc/97/59/29/572975929.db2.gz CPNPMDIEDZQMMK-UHFFFAOYSA-N 0 2 196.250 1.700 10 0 ADAELN CCCn1cc[nH+]c1C/C=C/C(=O)[O-] 86749109 572976063 /nfs/dbraw/zinc/97/60/63/572976063.db2.gz ZAFMQZGREOVIMJ-HWKANZROSA-N 0 2 194.234 1.476 10 0 ADAELN CCn1cc[nH+]c1C[C@@H](C)C(=O)[O-] 86749179 572976092 /nfs/dbraw/zinc/97/60/92/572976092.db2.gz XVGHBHGRRYBYIM-SSDOTTSWSA-N 0 2 182.223 1.166 10 0 ADAELN CC[C@@H](C)c1[nH]cc(C(=O)[O-])[nH+]1 51690854 572976097 /nfs/dbraw/zinc/97/60/97/572976097.db2.gz UJXJWGRHBQOKOA-RXMQYKEDSA-N 0 2 168.196 1.621 10 0 ADAELN CCn1cc[nH+]c1CCCC(=O)[O-] 86749203 572976115 /nfs/dbraw/zinc/97/61/15/572976115.db2.gz YLONXGVXKACKQA-UHFFFAOYSA-N 0 2 182.223 1.310 10 0 ADAELN CCn1cc[nH+]c1C/C=C/C(=O)[O-] 86749107 572976179 /nfs/dbraw/zinc/97/61/79/572976179.db2.gz LGRDALKKAYFQBU-HWKANZROSA-N 0 2 180.207 1.086 10 0 ADAELN CC[C@H](C)c1[nH]cc(C(=O)[O-])[nH+]1 51690855 572976328 /nfs/dbraw/zinc/97/63/28/572976328.db2.gz UJXJWGRHBQOKOA-YFKPBYRVSA-N 0 2 168.196 1.621 10 0 ADAELN CCCn1cc[nH+]c1C[C@H](C)C(=O)[O-] 86749228 572976541 /nfs/dbraw/zinc/97/65/41/572976541.db2.gz NJKPZXTXRASJEN-QMMMGPOBSA-N 0 2 196.250 1.556 10 0 ADAELN CCn1cc[nH+]c1C[C@H](C)C(=O)[O-] 86749181 572976636 /nfs/dbraw/zinc/97/66/36/572976636.db2.gz XVGHBHGRRYBYIM-ZETCQYMHSA-N 0 2 182.223 1.166 10 0 ADAELN CCn1cc[nH+]c1CC(C)(C)C(=O)[O-] 86749192 572976644 /nfs/dbraw/zinc/97/66/44/572976644.db2.gz IMHGUALWUCGCOI-UHFFFAOYSA-N 0 2 196.250 1.556 10 0 ADAELN CCCn1cc[nH+]c1C[C@@H](C)C(=O)[O-] 86749226 572976811 /nfs/dbraw/zinc/97/68/11/572976811.db2.gz NJKPZXTXRASJEN-MRVPVSSYSA-N 0 2 196.250 1.556 10 0 ADAELN C[C@@]1(C2=NC(=O)CN2)CCCO1 235435660 572992503 /nfs/dbraw/zinc/99/25/03/572992503.db2.gz AGSIDSHNVPLHEA-QMMMGPOBSA-N 0 2 168.196 1.141 10 0 ADAELN C[C@@]1(C2=NC(=O)CN2)CCCCO1 235435635 572993316 /nfs/dbraw/zinc/99/33/16/572993316.db2.gz OZZMNYMZDASVOP-VIFPVBQESA-N 0 2 182.223 1.531 10 0 ADAELN CCCCC1=C(O)[C@H](C)OC1=O 238240787 572995112 /nfs/dbraw/zinc/99/51/12/572995112.db2.gz WAKXYOOUQDWIPX-NKWVEPMBSA-N 0 2 170.208 1.307 10 0 ADAELN O=c1[nH]nc(-c2cccc(Cl)n2)o1 258208704 572997103 /nfs/dbraw/zinc/99/71/03/572997103.db2.gz XMIORJPMHSKAET-UHFFFAOYSA-N 0 2 197.581 1.078 10 0 ADAELN C[N@H+](CCF)CCCn1cc[nH+]c1 308218302 572997688 /nfs/dbraw/zinc/99/76/88/572997688.db2.gz BCDKVAXIIIETET-UHFFFAOYSA-N 0 2 185.246 1.175 10 0 ADAELN O=C1OC(=S)N[C@@H]1c1ccccc1 104529909 572997880 /nfs/dbraw/zinc/99/78/80/572997880.db2.gz VGVQINMHFIQYHA-SSDOTTSWSA-N 0 2 193.227 1.159 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])c2c(O)cccn12 258212609 572998157 /nfs/dbraw/zinc/99/81/57/572998157.db2.gz JYXASUIENFYCSJ-UHFFFAOYSA-N 0 2 192.174 1.047 10 0 ADAELN CC(C)(CC(=O)[O-])c1ccc[nH+]c1N 87924296 573001859 /nfs/dbraw/zinc/00/18/59/573001859.db2.gz ICWGRQSOGKZLML-UHFFFAOYSA-N 0 2 194.234 1.416 10 0 ADAELN Cn1cc[nH+]c1C(C)(C)CC(=O)[O-] 87924350 573002546 /nfs/dbraw/zinc/00/25/46/573002546.db2.gz DVUDLNCJLUCTML-UHFFFAOYSA-N 0 2 182.223 1.172 10 0 ADAELN NN=c1nc(-c2ccccc2)o[nH]1 104538672 573002906 /nfs/dbraw/zinc/00/29/06/573002906.db2.gz IPSVXYJHCGATBK-UHFFFAOYSA-N 0 2 176.179 1.022 10 0 ADAELN CCCCCN1C(=O)C=CCC1=O 308213193 573004058 /nfs/dbraw/zinc/00/40/58/573004058.db2.gz HOARFNKSHRARGS-UHFFFAOYSA-N 0 2 181.235 1.492 10 0 ADAELN Cn1cc[nH+]c1C[C@@H]1CC[C@H]1C(=O)[O-] 87924495 573004484 /nfs/dbraw/zinc/00/44/84/573004484.db2.gz QDIGEHJQSQCUAJ-JGVFFNPUSA-N 0 2 194.234 1.073 10 0 ADAELN Cn1cc[nH+]c1C[C@@H]1CC[C@@H]1C(=O)[O-] 87924493 573005518 /nfs/dbraw/zinc/00/55/18/573005518.db2.gz QDIGEHJQSQCUAJ-YUMQZZPRSA-N 0 2 194.234 1.073 10 0 ADAELN Cn1cc[nH+]c1C[C@H]1CC[C@H]1C(=O)[O-] 87924496 573006430 /nfs/dbraw/zinc/00/64/30/573006430.db2.gz QDIGEHJQSQCUAJ-HTQZYQBOSA-N 0 2 194.234 1.073 10 0 ADAELN CCn1cc[nH+]c1[C@@H]1CC[C@H]1C(=O)[O-] 87925007 573007273 /nfs/dbraw/zinc/00/72/73/573007273.db2.gz LQRVEQVKURAMMH-HTQZYQBOSA-N 0 2 194.234 1.481 10 0 ADAELN CCn1cc[nH+]c1[C@H]1CC[C@@H]1C(=O)[O-] 87925006 573007375 /nfs/dbraw/zinc/00/73/75/573007375.db2.gz LQRVEQVKURAMMH-YUMQZZPRSA-N 0 2 194.234 1.481 10 0 ADAELN CCC(=O)c1ccc2[nH]nnc2c1 113433894 573007557 /nfs/dbraw/zinc/00/75/57/573007557.db2.gz OEDRKTSGEDYBFE-UHFFFAOYSA-N 0 2 175.191 1.551 10 0 ADAELN Cn1cc[nH+]c1[C@H]1CCC[C@@H]1C(=O)[O-] 87927117 573007645 /nfs/dbraw/zinc/00/76/45/573007645.db2.gz MOMBSZGCZJQYCH-YUMQZZPRSA-N 0 2 194.234 1.388 10 0 ADAELN C[C@H](c1ccc[nH+]c1N)[C@@H](C)C(=O)[O-] 87926191 573008003 /nfs/dbraw/zinc/00/80/03/573008003.db2.gz XMJRXJVTANZXIG-NKWVEPMBSA-N 0 2 194.234 1.488 10 0 ADAELN C[C@H](C(=O)[O-])[C@@H](C)c1[nH+]ccn1C 87926188 573008256 /nfs/dbraw/zinc/00/82/56/573008256.db2.gz GDLHXRJUHABFBT-RQJHMYQMSA-N 0 2 182.223 1.244 10 0 ADAELN C[C@H](c1[nH+]ccn1C)[C@@H](C)C(=O)[O-] 87926187 573008357 /nfs/dbraw/zinc/00/83/57/573008357.db2.gz GDLHXRJUHABFBT-NKWVEPMBSA-N 0 2 182.223 1.244 10 0 ADAELN C[C@H](C(=O)[O-])[C@@H](C)c1ccc[nH+]c1N 87926192 573008532 /nfs/dbraw/zinc/00/85/32/573008532.db2.gz XMJRXJVTANZXIG-RQJHMYQMSA-N 0 2 194.234 1.488 10 0 ADAELN Nc1[nH+]cccc1[C@H]1CC[C@@H]1C(=O)[O-] 87924566 573008816 /nfs/dbraw/zinc/00/88/16/573008816.db2.gz PPHZWYVWFOQPSP-SVRRBLITSA-N 0 2 192.218 1.242 10 0 ADAELN C[C@H](C(=O)[O-])[C@H](C)c1ccc[nH+]c1N 87926193 573009034 /nfs/dbraw/zinc/00/90/34/573009034.db2.gz XMJRXJVTANZXIG-BQBZGAKWSA-N 0 2 194.234 1.488 10 0 ADAELN Cn1cc[nH+]c1[C@H]1CCC[C@H]1C(=O)[O-] 87927119 573009222 /nfs/dbraw/zinc/00/92/22/573009222.db2.gz MOMBSZGCZJQYCH-JGVFFNPUSA-N 0 2 194.234 1.388 10 0 ADAELN C[C@H](CC(=O)[O-])c1ccc[nH+]c1N 87925391 573009482 /nfs/dbraw/zinc/00/94/82/573009482.db2.gz PFLKHMOUOOARAT-ZCFIWIBFSA-N 0 2 180.207 1.242 10 0 ADAELN Cc1ccc2c(c1C)NC(=O)CC2=O 205844426 573009573 /nfs/dbraw/zinc/00/95/73/573009573.db2.gz AKZMSJKMCCBBOY-UHFFFAOYSA-N 0 2 189.214 1.828 10 0 ADAELN Cn1cc[nH+]c1[C@@H]1CCC[C@H]1C(=O)[O-] 87927118 573009648 /nfs/dbraw/zinc/00/96/48/573009648.db2.gz MOMBSZGCZJQYCH-HTQZYQBOSA-N 0 2 194.234 1.388 10 0 ADAELN CCn1cc[nH+]c1[C@@H]1CC[C@@H]1C(=O)[O-] 87925005 573009801 /nfs/dbraw/zinc/00/98/01/573009801.db2.gz LQRVEQVKURAMMH-SFYZADRCSA-N 0 2 194.234 1.481 10 0 ADAELN C[C@@H](C(=O)[O-])[C@@H](C)c1ccc[nH+]c1N 87926190 573009867 /nfs/dbraw/zinc/00/98/67/573009867.db2.gz XMJRXJVTANZXIG-RNFRBKRXSA-N 0 2 194.234 1.488 10 0 ADAELN CCn1cc[nH+]c1[C@H]1CC[C@H]1C(=O)[O-] 87925008 573009908 /nfs/dbraw/zinc/00/99/08/573009908.db2.gz LQRVEQVKURAMMH-JGVFFNPUSA-N 0 2 194.234 1.481 10 0 ADAELN Nc1[nH+]cccc1[C@@H]1CC[C@H]1C(=O)[O-] 87924567 573010168 /nfs/dbraw/zinc/01/01/68/573010168.db2.gz PPHZWYVWFOQPSP-POYBYMJQSA-N 0 2 192.218 1.242 10 0 ADAELN Cn1cc[nH+]c1[C@@H]1CCC[C@@H]1C(=O)[O-] 87927116 573010830 /nfs/dbraw/zinc/01/08/30/573010830.db2.gz MOMBSZGCZJQYCH-SFYZADRCSA-N 0 2 194.234 1.388 10 0 ADAELN Nc1[nH+]cccc1[C@H]1CC[C@H]1C(=O)[O-] 87924568 573010868 /nfs/dbraw/zinc/01/08/68/573010868.db2.gz PPHZWYVWFOQPSP-HTRCEHHLSA-N 0 2 192.218 1.242 10 0 ADAELN C[C@@H](CC(=O)[O-])c1ccc[nH+]c1N 87925390 573011051 /nfs/dbraw/zinc/01/10/51/573011051.db2.gz PFLKHMOUOOARAT-LURJTMIESA-N 0 2 180.207 1.242 10 0 ADAELN C[C@@H](C(=O)[O-])[C@@H](C)c1[nH+]ccn1C 87926186 573011085 /nfs/dbraw/zinc/01/10/85/573011085.db2.gz GDLHXRJUHABFBT-RNFRBKRXSA-N 0 2 182.223 1.244 10 0 ADAELN C[C@H](C(=O)[O-])[C@H](C)c1[nH+]ccn1C 87926189 573011110 /nfs/dbraw/zinc/01/11/10/573011110.db2.gz GDLHXRJUHABFBT-BQBZGAKWSA-N 0 2 182.223 1.244 10 0 ADAELN Nc1ccc(S)c(N)c1 104567100 573019031 /nfs/dbraw/zinc/01/90/31/573019031.db2.gz ORBBRCGLUKANIM-UHFFFAOYSA-N 0 2 140.211 1.140 10 0 ADAELN OCCc1ccccc1S 113612447 573014023 /nfs/dbraw/zinc/01/40/23/573014023.db2.gz WHJDCSZIFFAULQ-UHFFFAOYSA-N 0 2 154.234 1.510 10 0 ADAELN CCn1c[nH+]cc1/C=C/C=C\C(=O)[O-] 308479933 573015073 /nfs/dbraw/zinc/01/50/73/573015073.db2.gz WYFIFAFPLVDWNG-UZNMPDEFSA-N 0 2 192.218 1.557 10 0 ADAELN CC1(c2c[nH]c(CC(=O)[O-])[nH+]2)CC1 259595254 573014797 /nfs/dbraw/zinc/01/47/97/573014797.db2.gz CVLNEWHRZWRYMY-UHFFFAOYSA-N 0 2 180.207 1.088 10 0 ADAELN Nc1cc([NH3+])ccc1[S-] 104567100 573019035 /nfs/dbraw/zinc/01/90/35/573019035.db2.gz ORBBRCGLUKANIM-UHFFFAOYSA-N 0 2 140.211 1.140 10 0 ADAELN CC1(C)NC(=S)S[C@]1(C)O 238257203 573018636 /nfs/dbraw/zinc/01/86/36/573018636.db2.gz DBNOMBHSJFCEOW-LURJTMIESA-N 0 2 177.294 1.095 10 0 ADAELN CCn1cc[nH+]c1[C@](C)(CC)C(=O)[O-] 308483137 573020596 /nfs/dbraw/zinc/02/05/96/573020596.db2.gz HXBFMCJBUCANOX-JTQLQIEISA-N 0 2 196.250 1.655 10 0 ADAELN C[C@H](CC(=O)[O-])Cc1[nH+]ccn1C 82395358 573021479 /nfs/dbraw/zinc/02/14/79/573021479.db2.gz RKZZUTWORXQVFD-ZETCQYMHSA-N 0 2 182.223 1.073 10 0 ADAELN CCn1cc[nH+]c1[C@@](C)(CC)C(=O)[O-] 308483138 573022413 /nfs/dbraw/zinc/02/24/13/573022413.db2.gz HXBFMCJBUCANOX-SNVBAGLBSA-N 0 2 196.250 1.655 10 0 ADAELN CCNC(=O)[C@H](F)C(F)(F)F 238254575 573022521 /nfs/dbraw/zinc/02/25/21/573022521.db2.gz BAHHHWIYYMCBGB-VKHMYHEASA-N 0 2 173.109 1.023 10 0 ADAELN CCNC(=O)C(F)C(F)(F)F 238254575 573022525 /nfs/dbraw/zinc/02/25/25/573022525.db2.gz BAHHHWIYYMCBGB-VKHMYHEASA-N 0 2 173.109 1.023 10 0 ADAELN CCC(C(=O)C(F)F)=C(O)C1CC1 379367738 573024128 /nfs/dbraw/zinc/02/41/28/573024128.db2.gz MSNPDHAJGZBUOM-ZCFIWIBFSA-N 0 2 190.189 1.826 10 0 ADAELN [NH3+][C@@H](C(=O)[O-])c1ccccc1S 104579525 573028371 /nfs/dbraw/zinc/02/83/71/573028371.db2.gz AXAQYNMJWKYSOS-SSDOTTSWSA-N 0 2 183.232 1.060 10 0 ADAELN O=C([O-])/C(F)=C\c1c[nH+]cn1C1CC1 211799669 573029257 /nfs/dbraw/zinc/02/92/57/573029257.db2.gz VBSRBNGPXBQLNK-FPYGCLRLSA-N 0 2 196.181 1.613 10 0 ADAELN CCc1ncccc1S 113785179 573032040 /nfs/dbraw/zinc/03/20/40/573032040.db2.gz DAPOMFMFTBUAKL-UHFFFAOYSA-N 0 2 139.223 1.933 10 0 ADAELN [NH3+][C@@H](C(=O)[O-])c1ccc(S)cc1 104578097 573032256 /nfs/dbraw/zinc/03/22/56/573032256.db2.gz BWWNZBARGORALM-SSDOTTSWSA-N 0 2 183.232 1.060 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])[nH]c1CC(C)C 257927159 573034978 /nfs/dbraw/zinc/03/49/78/573034978.db2.gz SHYVAWAPJUMTJH-UHFFFAOYSA-N 0 2 182.223 1.615 10 0 ADAELN Nc1ccc(CCO)cc1S 259314822 573038794 /nfs/dbraw/zinc/03/87/94/573038794.db2.gz DCTWUARMRMRMBZ-UHFFFAOYSA-N 0 2 169.249 1.092 10 0 ADAELN CCNC(=O)[C@@H](F)C(F)(F)F 238250066 573038960 /nfs/dbraw/zinc/03/89/60/573038960.db2.gz BAHHHWIYYMCBGB-GSVOUGTGSA-N 0 2 173.109 1.023 10 0 ADAELN CCNC(=O)C(F)C(F)(F)F 238250066 573038967 /nfs/dbraw/zinc/03/89/67/573038967.db2.gz BAHHHWIYYMCBGB-GSVOUGTGSA-N 0 2 173.109 1.023 10 0 ADAELN Cc1[nH]c(CC(=O)[O-])[nH+]c1C(C)C 257933366 573041262 /nfs/dbraw/zinc/04/12/62/573041262.db2.gz TXLODEMULJALNR-UHFFFAOYSA-N 0 2 182.223 1.469 10 0 ADAELN Cc1[nH+]c(CC(=O)[O-])[nH]c1C(C)C 257933366 573041267 /nfs/dbraw/zinc/04/12/67/573041267.db2.gz TXLODEMULJALNR-UHFFFAOYSA-N 0 2 182.223 1.469 10 0 ADAELN Cc1cccc(-c2nc(=S)o[nH]2)n1 82451954 573042869 /nfs/dbraw/zinc/04/28/69/573042869.db2.gz XMYABKCNILPZDK-UHFFFAOYSA-N 0 2 193.231 1.729 10 0 ADAELN CC(=O)c1ccc(O)c(Cl)c1O 113924399 573047637 /nfs/dbraw/zinc/04/76/37/573047637.db2.gz NNAUCAUMKGFRFF-UHFFFAOYSA-N 0 2 186.594 1.954 10 0 ADAELN CC1(C)C[C@]1(C)[C@H]1OC(=O)NC1=O 717081743 573054657 /nfs/dbraw/zinc/05/46/57/573054657.db2.gz YNYPWANGKIVSBK-SSDLBLMSSA-N 0 2 183.207 1.058 10 0 ADAELN CC1(C)C[C@@]1(C)[C@H]1OC(=O)NC1=O 717081740 573055039 /nfs/dbraw/zinc/05/50/39/573055039.db2.gz YNYPWANGKIVSBK-CDUCUWFYSA-N 0 2 183.207 1.058 10 0 ADAELN CC1(C)C[C@]1(C)[C@@H]1OC(=O)NC1=O 717081741 573055186 /nfs/dbraw/zinc/05/51/86/573055186.db2.gz YNYPWANGKIVSBK-MLUIRONXSA-N 0 2 183.207 1.058 10 0 ADAELN Nc1cccc(O)c1S 104601386 573055468 /nfs/dbraw/zinc/05/54/68/573055468.db2.gz NXDVLFYJTDGJTF-UHFFFAOYSA-N 0 2 141.195 1.263 10 0 ADAELN Cc1c(O)nc(-c2ccco2)[nH]c1=O 82473766 573056119 /nfs/dbraw/zinc/05/61/19/573056119.db2.gz OIBKOIYBFXNWMQ-UHFFFAOYSA-N 0 2 192.174 1.044 10 0 ADAELN Nc1c(O)cccc1S 104602029 573061037 /nfs/dbraw/zinc/06/10/37/573061037.db2.gz FPFQSTOZKORBST-UHFFFAOYSA-N 0 2 141.195 1.263 10 0 ADAELN Cc1ccc(-c2nc(O)cc(=O)[nH]2)o1 82478247 573063823 /nfs/dbraw/zinc/06/38/23/573063823.db2.gz PKSULPJSNHOULA-UHFFFAOYSA-N 0 2 192.174 1.044 10 0 ADAELN C=Cc1cc(C)[nH+]c(C(=O)[O-])c1 209752094 573065919 /nfs/dbraw/zinc/06/59/19/573065919.db2.gz PHCHSJQFVUBDSE-UHFFFAOYSA-N 0 2 163.176 1.731 10 0 ADAELN CCOC(=O)C1=CCC=C1C=O 238265558 573066871 /nfs/dbraw/zinc/06/68/71/573066871.db2.gz QCIAHOHBKLVJHT-SREVYHEPSA-N 0 2 166.176 1.488 10 0 ADAELN CCOC(=O)c1ccc(S)cc1N 238265106 573067371 /nfs/dbraw/zinc/06/73/71/573067371.db2.gz QVBGZLZFWKHNEJ-UHFFFAOYSA-N 0 2 197.259 1.734 10 0 ADAELN CC(C)(C)Oc1cc[nH+]cc1C(=O)[O-] 88109081 573068116 /nfs/dbraw/zinc/06/81/16/573068116.db2.gz JPFYOEPUBVEMJR-UHFFFAOYSA-N 0 2 195.218 1.957 10 0 ADAELN Cc1cc(F)ccc1-c1nc(=O)o[nH]1 88124684 573073572 /nfs/dbraw/zinc/07/35/72/573073572.db2.gz NQNOPWPBVOQXLJ-UHFFFAOYSA-N 0 2 194.165 1.890 10 0 ADAELN CCO[C@@H]1NC(=S)SC1(C)C 238267626 573073267 /nfs/dbraw/zinc/07/32/67/573073267.db2.gz VJPCMACXFQQAHN-YFKPBYRVSA-N 0 2 191.321 1.749 10 0 ADAELN Cc1cc(F)ccc1-c1n[nH]c(=O)[nH]1 88124842 573074308 /nfs/dbraw/zinc/07/43/08/573074308.db2.gz JZJOQNUDLYMKPS-UHFFFAOYSA-N 0 2 193.181 1.213 10 0 ADAELN CCc1[nH+]c([C@H](C)C(=O)[O-])[nH]c1C 258475310 573075210 /nfs/dbraw/zinc/07/52/10/573075210.db2.gz BBWPGAKAFATODV-YFKPBYRVSA-N 0 2 182.223 1.469 10 0 ADAELN CCc1[nH]c([C@H](C)C(=O)[O-])[nH+]c1C 258475310 573075215 /nfs/dbraw/zinc/07/52/15/573075215.db2.gz BBWPGAKAFATODV-YFKPBYRVSA-N 0 2 182.223 1.469 10 0 ADAELN CC[N@@H+]1C=C(CC(=O)[O-])S[C@@H]1C 238269469 573076569 /nfs/dbraw/zinc/07/65/69/573076569.db2.gz LTWMOQBDGHOXIX-ZCFIWIBFSA-N 0 2 187.264 1.717 10 0 ADAELN CC[N@H+]1C=C(CC(=O)[O-])S[C@@H]1C 238269469 573076580 /nfs/dbraw/zinc/07/65/80/573076580.db2.gz LTWMOQBDGHOXIX-ZCFIWIBFSA-N 0 2 187.264 1.717 10 0 ADAELN C[C@@H]1CC[C@H](c2n[nH]c(=S)o2)O1 88141650 573082858 /nfs/dbraw/zinc/08/28/58/573082858.db2.gz AUJYCGPAMCKSPJ-RFZPGFLSSA-N 0 2 186.236 1.598 10 0 ADAELN C[C@@H]1CC[C@@H](c2n[nH]c(=O)o2)O1 88143212 573083059 /nfs/dbraw/zinc/08/30/59/573083059.db2.gz XJWRTXWZOFSKMV-UHNVWZDZSA-N 0 2 170.168 1.015 10 0 ADAELN C[C@H]1CC[C@@H](c2n[nH]c(=S)o2)O1 88141653 573083571 /nfs/dbraw/zinc/08/35/71/573083571.db2.gz AUJYCGPAMCKSPJ-WHFBIAKZSA-N 0 2 186.236 1.598 10 0 ADAELN C[C@H]1CC[C@H](c2n[nH]c(=O)o2)O1 88143211 573084825 /nfs/dbraw/zinc/08/48/25/573084825.db2.gz XJWRTXWZOFSKMV-CRCLSJGQSA-N 0 2 170.168 1.015 10 0 ADAELN C[C@@H]1CC[C@@H](c2n[nH]c(=S)o2)O1 88141652 573084939 /nfs/dbraw/zinc/08/49/39/573084939.db2.gz AUJYCGPAMCKSPJ-UHNVWZDZSA-N 0 2 186.236 1.598 10 0 ADAELN COc1cc(S)ccc1N 82523882 573086158 /nfs/dbraw/zinc/08/61/58/573086158.db2.gz BTEITVOYTDAWHN-UHFFFAOYSA-N 0 2 155.222 1.566 10 0 ADAELN C[C@H]1CC[C@H](c2n[nH]c(=S)o2)O1 88141651 573086776 /nfs/dbraw/zinc/08/67/76/573086776.db2.gz AUJYCGPAMCKSPJ-CRCLSJGQSA-N 0 2 186.236 1.598 10 0 ADAELN C[C@@H]1CC[C@H](c2n[nH]c(=O)o2)O1 88143210 573087170 /nfs/dbraw/zinc/08/71/70/573087170.db2.gz XJWRTXWZOFSKMV-RFZPGFLSSA-N 0 2 170.168 1.015 10 0 ADAELN CCOc1cc(S)ccc1N 82523883 573087215 /nfs/dbraw/zinc/08/72/15/573087215.db2.gz XJNUEAZZRKAYBL-UHFFFAOYSA-N 0 2 169.249 1.956 10 0 ADAELN CC[N@H+](CCCC(=O)[O-])CC(F)F 308497583 573087725 /nfs/dbraw/zinc/08/77/25/573087725.db2.gz UVLXILLIOCCSCH-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN CC[N@@H+](CCCC(=O)[O-])CC(F)F 308497583 573087729 /nfs/dbraw/zinc/08/77/29/573087729.db2.gz UVLXILLIOCCSCH-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN CC[C@@H]1NC(=S)S[C@@H](CC)N1 238273313 573089097 /nfs/dbraw/zinc/08/90/97/573089097.db2.gz GSBNTPGALLAWGH-WDSKDSINSA-N 0 2 190.337 1.670 10 0 ADAELN O=C([O-])[C@@H](F)Cc1c[nH+]cn1C1CC1 88157916 573089697 /nfs/dbraw/zinc/08/96/97/573089697.db2.gz WDFXXPOZNDUQIJ-QMMMGPOBSA-N 0 2 198.197 1.183 10 0 ADAELN CCCc1[nH+]c([C@H](C)C(=O)[O-])[nH]c1C 258477738 573091913 /nfs/dbraw/zinc/09/19/13/573091913.db2.gz BFJZPCCBEKPKNX-LURJTMIESA-N 0 2 196.250 1.859 10 0 ADAELN CCCc1[nH]c([C@H](C)C(=O)[O-])[nH+]c1C 258477738 573091922 /nfs/dbraw/zinc/09/19/22/573091922.db2.gz BFJZPCCBEKPKNX-LURJTMIESA-N 0 2 196.250 1.859 10 0 ADAELN CC[C@@H]1NC(=S)S[C@H](CC)N1 238272898 573093543 /nfs/dbraw/zinc/09/35/43/573093543.db2.gz GSBNTPGALLAWGH-NTSWFWBYSA-N 0 2 190.337 1.670 10 0 ADAELN CCCc1[nH+]c([C@@H](C)C(=O)[O-])[nH]c1C 258477740 573094465 /nfs/dbraw/zinc/09/44/65/573094465.db2.gz BFJZPCCBEKPKNX-ZCFIWIBFSA-N 0 2 196.250 1.859 10 0 ADAELN CCCc1[nH]c([C@@H](C)C(=O)[O-])[nH+]c1C 258477740 573094473 /nfs/dbraw/zinc/09/44/73/573094473.db2.gz BFJZPCCBEKPKNX-ZCFIWIBFSA-N 0 2 196.250 1.859 10 0 ADAELN Cc1oc2cccc(O)c2c(=O)c1O 114610961 573095354 /nfs/dbraw/zinc/09/53/54/573095354.db2.gz AHUXDLHAOVQXCH-UHFFFAOYSA-N 0 2 192.170 1.513 10 0 ADAELN CCc1ccc(OC)c(C(=O)[O-])[nH+]1 238285279 573114040 /nfs/dbraw/zinc/11/40/40/573114040.db2.gz ACTRDKMQHHOTAX-UHFFFAOYSA-N 0 2 181.191 1.351 10 0 ADAELN CCOc1ccc(N)cc1S 238287649 573116918 /nfs/dbraw/zinc/11/69/18/573116918.db2.gz UUWCCDGZDDGIIT-UHFFFAOYSA-N 0 2 169.249 1.956 10 0 ADAELN CC1CC(n2c(CO)n[nH]c2=S)C1 123659085 573117300 /nfs/dbraw/zinc/11/73/00/573117300.db2.gz BWRWJIAHHONECE-UHFFFAOYSA-N 0 2 199.279 1.030 10 0 ADAELN COc1cnc2ccc(F)c(O)c2n1 144032798 573120399 /nfs/dbraw/zinc/12/03/99/573120399.db2.gz YWANKOZXGKFFQV-UHFFFAOYSA-N 0 2 194.165 1.483 10 0 ADAELN CCc1[nH+]c([C@@H](CC)C(=O)[O-])[nH]c1C 258531163 573120957 /nfs/dbraw/zinc/12/09/57/573120957.db2.gz ILIGMXXBSFREIJ-SSDOTTSWSA-N 0 2 196.250 1.859 10 0 ADAELN CCc1[nH]c([C@@H](CC)C(=O)[O-])[nH+]c1C 258531163 573120961 /nfs/dbraw/zinc/12/09/61/573120961.db2.gz ILIGMXXBSFREIJ-SSDOTTSWSA-N 0 2 196.250 1.859 10 0 ADAELN CCc1[nH+]c([C@H](CC)C(=O)[O-])[nH]c1C 258531165 573124925 /nfs/dbraw/zinc/12/49/25/573124925.db2.gz ILIGMXXBSFREIJ-ZETCQYMHSA-N 0 2 196.250 1.859 10 0 ADAELN CCc1[nH]c([C@H](CC)C(=O)[O-])[nH+]c1C 258531165 573124932 /nfs/dbraw/zinc/12/49/32/573124932.db2.gz ILIGMXXBSFREIJ-ZETCQYMHSA-N 0 2 196.250 1.859 10 0 ADAELN CC[C@H]1NC(=S)S[C@H](CC)N1 238288872 573125465 /nfs/dbraw/zinc/12/54/65/573125465.db2.gz GSBNTPGALLAWGH-PHDIDXHHSA-N 0 2 190.337 1.670 10 0 ADAELN Cc1c[nH]c([C@H](C(=O)[O-])C2CC2)[nH+]1 74303938 573127410 /nfs/dbraw/zinc/12/74/10/573127410.db2.gz PICFQDWQWDRLDV-SSDOTTSWSA-N 0 2 180.207 1.296 10 0 ADAELN CCN1N=C(C)C(=S)C1C 82615695 573129556 /nfs/dbraw/zinc/12/95/56/573129556.db2.gz PTFIZJVRNCTXMP-UHFFFAOYSA-N 0 2 156.254 1.809 10 0 ADAELN CCc1[nH]c(C(=O)[O-])[nH+]c1C1CC1 257949382 573130149 /nfs/dbraw/zinc/13/01/49/573130149.db2.gz WBDDJWWGWNLLEA-UHFFFAOYSA-N 0 2 180.207 1.548 10 0 ADAELN CCc1[nH+]c(C(=O)[O-])[nH]c1C1CC1 257949382 573130158 /nfs/dbraw/zinc/13/01/58/573130158.db2.gz WBDDJWWGWNLLEA-UHFFFAOYSA-N 0 2 180.207 1.548 10 0 ADAELN CCn1nc(O)c2c(O)cccc21 257949232 573130287 /nfs/dbraw/zinc/13/02/87/573130287.db2.gz VXFFHAHXSJTUPW-UHFFFAOYSA-N 0 2 178.191 1.467 10 0 ADAELN CCn1[nH]c(O)c2c(=O)cccc1-2 257949232 573130297 /nfs/dbraw/zinc/13/02/97/573130297.db2.gz VXFFHAHXSJTUPW-UHFFFAOYSA-N 0 2 178.191 1.467 10 0 ADAELN C[NH2+][C@H](O)c1ccc2[nH+]c(C)[nH]c2c1 259339219 573130512 /nfs/dbraw/zinc/13/05/12/573130512.db2.gz KFZLLSUFEAGKCJ-SNVBAGLBSA-N 0 2 191.234 1.082 10 0 ADAELN C[NH2+][C@H](O)c1ccc2[nH]c(C)[nH+]c2c1 259339219 573130526 /nfs/dbraw/zinc/13/05/26/573130526.db2.gz KFZLLSUFEAGKCJ-SNVBAGLBSA-N 0 2 191.234 1.082 10 0 ADAELN Nc1cccc(S)c1N 104655019 573131110 /nfs/dbraw/zinc/13/11/10/573131110.db2.gz SONQUBLFXUMJKL-UHFFFAOYSA-N 0 2 140.211 1.140 10 0 ADAELN CC[NH2+]Nc1ccc(C(=O)[O-])cc1 238282340 573131488 /nfs/dbraw/zinc/13/14/88/573131488.db2.gz PAGAMTQUBVTUGW-UHFFFAOYSA-N 0 2 180.207 1.321 10 0 ADAELN C[NH2+][C@@H](O)c1ccc2[nH+]c(C)[nH]c2c1 259339215 573132095 /nfs/dbraw/zinc/13/20/95/573132095.db2.gz KFZLLSUFEAGKCJ-JTQLQIEISA-N 0 2 191.234 1.082 10 0 ADAELN C[NH2+][C@@H](O)c1ccc2[nH]c(C)[nH+]c2c1 259339215 573132100 /nfs/dbraw/zinc/13/21/00/573132100.db2.gz KFZLLSUFEAGKCJ-JTQLQIEISA-N 0 2 191.234 1.082 10 0 ADAELN C[C@H](O)c1cc(F)c(F)c(O)c1F 259336800 573132548 /nfs/dbraw/zinc/13/25/48/573132548.db2.gz FLWCYDDLPUAGJM-VKHMYHEASA-N 0 2 192.136 1.863 10 0 ADAELN C[C@@H](O)c1cc(F)c(F)c(O)c1F 259336798 573132794 /nfs/dbraw/zinc/13/27/94/573132794.db2.gz FLWCYDDLPUAGJM-GSVOUGTGSA-N 0 2 192.136 1.863 10 0 ADAELN CCO[C@H]1NC(=S)SC1(C)C 238298948 573137322 /nfs/dbraw/zinc/13/73/22/573137322.db2.gz VJPCMACXFQQAHN-RXMQYKEDSA-N 0 2 191.321 1.749 10 0 ADAELN O=C(O)S(=O)(=O)C1CCCCC1 259341581 573137351 /nfs/dbraw/zinc/13/73/51/573137351.db2.gz XVNRQBROKXWAGU-UHFFFAOYSA-N 0 2 192.236 1.412 10 0 ADAELN CC[C@H]1N[C@@H](CC)NC(=S)S1 238289259 573138184 /nfs/dbraw/zinc/13/81/84/573138184.db2.gz GSBNTPGALLAWGH-RITPCOANSA-N 0 2 190.337 1.670 10 0 ADAELN Cc1ccnc(-c2nc(=S)o[nH]2)c1 82643904 573138239 /nfs/dbraw/zinc/13/82/39/573138239.db2.gz UDBMMSNQTBYWHE-UHFFFAOYSA-N 0 2 193.231 1.729 10 0 ADAELN O=C1C=C(O)c2ccccc2C1 114935210 573138512 /nfs/dbraw/zinc/13/85/12/573138512.db2.gz KXXLCMPSLFIEEH-UHFFFAOYSA-N 0 2 160.172 1.385 10 0 ADAELN CCc1nnc(C(C)(C)C)c(=O)[nH]1 238289532 573139026 /nfs/dbraw/zinc/13/90/26/573139026.db2.gz FBHBZCXIQZUOOC-UHFFFAOYSA-N 0 2 181.239 1.025 10 0 ADAELN CCCc1[nH+]c(CC(=O)[O-])[nH]c1C 258535756 573138848 /nfs/dbraw/zinc/13/88/48/573138848.db2.gz IZWXVRUKGBESBD-UHFFFAOYSA-N 0 2 182.223 1.298 10 0 ADAELN CCCc1[nH]c(CC(=O)[O-])[nH+]c1C 258535756 573138852 /nfs/dbraw/zinc/13/88/52/573138852.db2.gz IZWXVRUKGBESBD-UHFFFAOYSA-N 0 2 182.223 1.298 10 0 ADAELN Cn1[nH]cc2c(=O)ccc(F)c1-2 258548068 573141471 /nfs/dbraw/zinc/14/14/71/573141471.db2.gz PCWGIJKIKCFCBK-UHFFFAOYSA-N 0 2 166.155 1.418 10 0 ADAELN CC[C@@H]([NH3+])c1c[nH+]cc2c1NCCO2 238291179 573146193 /nfs/dbraw/zinc/14/61/93/573146193.db2.gz LFXDCXTXEZHYGD-MRVPVSSYSA-N 0 2 193.250 1.296 10 0 ADAELN CCc1c(C)cc(C(=O)[O-])[nH+]c1C 238290232 573146351 /nfs/dbraw/zinc/14/63/51/573146351.db2.gz ASVXQXNNZIPIMB-UHFFFAOYSA-N 0 2 179.219 1.959 10 0 ADAELN O=c1cc(C2CCCC2)c(=O)[nH][nH]1 258540713 573146547 /nfs/dbraw/zinc/14/65/47/573146547.db2.gz ICQOWQURLRPASP-UHFFFAOYSA-N 0 2 180.207 1.545 10 0 ADAELN CC(C)(C)Cc1[nH]cc(C(=O)[O-])[nH+]1 82674950 573151451 /nfs/dbraw/zinc/15/14/51/573151451.db2.gz WOJIQNIFYFVARD-UHFFFAOYSA-N 0 2 182.223 1.697 10 0 ADAELN CCc1[nH]oc(=O)c1C(C)=O 238292681 573153406 /nfs/dbraw/zinc/15/34/06/573153406.db2.gz KQKXCEHQXBDAME-UHFFFAOYSA-N 0 2 155.153 1.145 10 0 ADAELN CN1CCc2cc(S)ccc21 259348098 573154633 /nfs/dbraw/zinc/15/46/33/573154633.db2.gz YONZHBMRIGXYGZ-UHFFFAOYSA-N 0 2 165.261 1.968 10 0 ADAELN Cc1cnc(C)n2cc(C(=O)[O-])[nH+]c12 258554816 573156020 /nfs/dbraw/zinc/15/60/20/573156020.db2.gz JNRMZNAFDVIRRG-UHFFFAOYSA-N 0 2 191.190 1.044 10 0 ADAELN CC(C)(C)Cc1nc(=S)o[nH]1 82675131 573159364 /nfs/dbraw/zinc/15/93/64/573159364.db2.gz IVTKHJHEUGDWNB-UHFFFAOYSA-N 0 2 172.253 1.947 10 0 ADAELN C[C@]1(C2=NC(=O)CN2)CCCO1 235728679 573160157 /nfs/dbraw/zinc/16/01/57/573160157.db2.gz AGSIDSHNVPLHEA-MRVPVSSYSA-N 0 2 168.196 1.141 10 0 ADAELN C[C@]1(C2=NC(=O)CN2)CCCCO1 235728664 573161820 /nfs/dbraw/zinc/16/18/20/573161820.db2.gz OZZMNYMZDASVOP-SECBINFHSA-N 0 2 182.223 1.531 10 0 ADAELN COc1ccc2[nH]c[nH+]c2c1C(=O)[O-] 115188123 573167027 /nfs/dbraw/zinc/16/70/27/573167027.db2.gz BHNZNWLFNIDVJJ-UHFFFAOYSA-N 0 2 192.174 1.270 10 0 ADAELN CNC(=S)SC(=S)N(C)C 238303083 573171381 /nfs/dbraw/zinc/17/13/81/573171381.db2.gz JXHQDLLLCMDKIK-UHFFFAOYSA-N 0 2 194.350 1.070 10 0 ADAELN [NH3+][C@@H](C(=O)[O-])c1cccc(S)c1 104677009 573173363 /nfs/dbraw/zinc/17/33/63/573173363.db2.gz GFGIBJARODJESE-SSDOTTSWSA-N 0 2 183.232 1.060 10 0 ADAELN CCc1c(O)c[nH+]cc1C(=O)[O-] 238304827 573176355 /nfs/dbraw/zinc/17/63/55/573176355.db2.gz JBBRKUYRIRBDNR-UHFFFAOYSA-N 0 2 167.164 1.048 10 0 ADAELN CCOc1cc[nH+]cc1/C=C\C(=O)[O-] 308509622 573177636 /nfs/dbraw/zinc/17/76/36/573177636.db2.gz RMBSYLKDPDAGHT-ARJAWSKDSA-N 0 2 193.202 1.578 10 0 ADAELN CC1=NN(CCC(C)C)C(=O)C1 104681053 573177831 /nfs/dbraw/zinc/17/78/31/573177831.db2.gz FQVXSGDDTAXDBW-UHFFFAOYSA-N 0 2 168.240 1.641 10 0 ADAELN CC(C)Cc1cc(=O)[nH][nH]c1=O 258568953 573178249 /nfs/dbraw/zinc/17/82/49/573178249.db2.gz KYSCYSWPUAOPDY-UHFFFAOYSA-N 0 2 168.196 1.086 10 0 ADAELN O=C1CCc2cc(O)c(F)cc21 104682003 573178294 /nfs/dbraw/zinc/17/82/94/573178294.db2.gz SLYMXQQHTQPXKD-UHFFFAOYSA-N 0 2 166.151 1.660 10 0 ADAELN CCOc1cc[nH+]cc1/C=C/C(=O)[O-] 308509623 573179126 /nfs/dbraw/zinc/17/91/26/573179126.db2.gz RMBSYLKDPDAGHT-ONEGZZNKSA-N 0 2 193.202 1.578 10 0 ADAELN O=C1CCc2c1cc(F)c(O)c2F 104683087 573187345 /nfs/dbraw/zinc/18/73/45/573187345.db2.gz XYQYCZWGDUMRSH-UHFFFAOYSA-N 0 2 184.141 1.799 10 0 ADAELN O=C([O-])c1ccc[nH+]c1NCCCF 308516399 573193294 /nfs/dbraw/zinc/19/32/94/573193294.db2.gz FHWUPXYQSLOOPN-UHFFFAOYSA-N 0 2 198.197 1.551 10 0 ADAELN CCOc1cc[nH+]cc1[C@H](F)C(=O)[O-] 308515471 573193313 /nfs/dbraw/zinc/19/33/13/573193313.db2.gz UXCGZSGSHBRTHY-QMMMGPOBSA-N 0 2 199.181 1.576 10 0 ADAELN CCOc1cc[nH+]cc1[C@@H](F)C(=O)[O-] 308515470 573193400 /nfs/dbraw/zinc/19/34/00/573193400.db2.gz UXCGZSGSHBRTHY-MRVPVSSYSA-N 0 2 199.181 1.576 10 0 ADAELN Cc1ccc(S)cc1O 142117806 573193413 /nfs/dbraw/zinc/19/34/13/573193413.db2.gz XMZAJAXISRIEDO-UHFFFAOYSA-N 0 2 140.207 1.989 10 0 ADAELN CCOc1cccc(N)c1S 238301281 573193850 /nfs/dbraw/zinc/19/38/50/573193850.db2.gz KJJVEAOQFBVZAE-UHFFFAOYSA-N 0 2 169.249 1.956 10 0 ADAELN CCc1c(O)c(C=O)cc(C=O)c1O 238302441 573195255 /nfs/dbraw/zinc/19/52/55/573195255.db2.gz KJSPHPAZLMPMEU-UHFFFAOYSA-N 0 2 194.186 1.285 10 0 ADAELN CCC1=NN(C2CC2)C(=O)C1 238310242 573194878 /nfs/dbraw/zinc/19/48/78/573194878.db2.gz REWOPLCOCOJXST-UHFFFAOYSA-N 0 2 152.197 1.486 10 0 ADAELN C/C=C\COc1cc[nH+]cc1C(=O)[O-] 308306542 573196681 /nfs/dbraw/zinc/19/66/81/573196681.db2.gz NNZGJIMHCLBSQF-IHWYPQMZSA-N 0 2 193.202 1.735 10 0 ADAELN CCn1[nH]c2cc(=O)ccc-2c1O 257966352 573197473 /nfs/dbraw/zinc/19/74/73/573197473.db2.gz XYOXZRGLJPGKPF-UHFFFAOYSA-N 0 2 178.191 1.055 10 0 ADAELN CC(C)(C)n1[nH]c2c(c1=O)CCC2 104707304 573206390 /nfs/dbraw/zinc/20/63/90/573206390.db2.gz SKCBQRYASILURT-SSDOTTSWSA-N 0 2 180.251 1.783 10 0 ADAELN COc1cc(O)c(C=O)cc1C(C)=O 222894698 573207287 /nfs/dbraw/zinc/20/72/87/573207287.db2.gz QSMUZERGKVZARY-UHFFFAOYSA-N 0 2 194.186 1.416 10 0 ADAELN CCOc1nc(Cl)c(C=O)[nH]1 115677124 573209501 /nfs/dbraw/zinc/20/95/01/573209501.db2.gz DLRDDXKHWLQLNP-UHFFFAOYSA-N 0 2 174.587 1.274 10 0 ADAELN Cc1nccc(C2=NC(=O)C(C)N2)n1 235976985 573210773 /nfs/dbraw/zinc/21/07/73/573210773.db2.gz LFXGXKRXJISJFA-UHFFFAOYSA-N 0 2 190.206 1.189 10 0 ADAELN COc1cc[nH+]cc1C1(C(=O)[O-])CC1 259380496 573218721 /nfs/dbraw/zinc/21/87/21/573218721.db2.gz QUKOBFRISJHPTR-UHFFFAOYSA-N 0 2 193.202 1.206 10 0 ADAELN Cc1cc(C(=O)[O-])[nH+]c(N(C)C)c1 238308600 573219760 /nfs/dbraw/zinc/21/97/60/573219760.db2.gz ZQXXBXIOFNDOBM-UHFFFAOYSA-N 0 2 180.207 1.154 10 0 ADAELN COCOc1ccc(C)[nH+]c1C(=O)[O-] 85973656 573221998 /nfs/dbraw/zinc/22/19/98/573221998.db2.gz ZXEGEHJIFIDMHG-UHFFFAOYSA-N 0 2 197.190 1.071 10 0 ADAELN CCc1c[nH+]c(C(=O)[O-])cc1CC 238322336 573227357 /nfs/dbraw/zinc/22/73/57/573227357.db2.gz LYKNWGHUCYPLOC-UHFFFAOYSA-N 0 2 179.219 1.905 10 0 ADAELN CCCc1c[nH]c(C[C@H](C)C(=O)[O-])[nH+]1 259044356 573243207 /nfs/dbraw/zinc/24/32/07/573243207.db2.gz HXTKYQAEOOCHAT-ZETCQYMHSA-N 0 2 196.250 1.625 10 0 ADAELN C[NH2+]c1ccc2c(c1)C[C@H](C(=O)[O-])N2 238317224 573248844 /nfs/dbraw/zinc/24/88/44/573248844.db2.gz KWBZFYPNVHSZDO-SECBINFHSA-N 0 2 192.218 1.150 10 0 ADAELN Cc1cc(N(C)C)cc(C(=O)[O-])[nH+]1 116138770 573249137 /nfs/dbraw/zinc/24/91/37/573249137.db2.gz CQMOEANOFLUBND-UHFFFAOYSA-N 0 2 180.207 1.154 10 0 ADAELN O=C1COc2cc(O)c(Cl)cc21 116148879 573250005 /nfs/dbraw/zinc/25/00/05/573250005.db2.gz NVHRMFUDWJUEOX-UHFFFAOYSA-N 0 2 184.578 1.621 10 0 ADAELN O=C1COc2c1ccc(O)c2F 116150642 573251106 /nfs/dbraw/zinc/25/11/06/573251106.db2.gz ZSSDOZPSGKNURV-UHFFFAOYSA-N 0 2 168.123 1.106 10 0 ADAELN CCCc1c[nH]c([C@@H](CC)C(=O)[O-])[nH+]1 259050997 573251294 /nfs/dbraw/zinc/25/12/94/573251294.db2.gz IOGIOXTXKREUSL-MRVPVSSYSA-N 0 2 196.250 1.940 10 0 ADAELN Cc1cc(NC(C)C)cc(C(=O)[O-])[nH+]1 116139877 573251416 /nfs/dbraw/zinc/25/14/16/573251416.db2.gz WPUBZPOQBYPOFS-UHFFFAOYSA-N 0 2 194.234 1.909 10 0 ADAELN CC[C@H]1[NH2+]CC[C@@H]2CCCC[N@H+]21 238317691 573252587 /nfs/dbraw/zinc/25/25/87/573252587.db2.gz GBUZYSJAMHHKGI-UWVGGRQHSA-N 0 2 168.284 1.570 10 0 ADAELN CCCn1cc[nH+]c1C/C=C\C(=O)[O-] 211924007 573252864 /nfs/dbraw/zinc/25/28/64/573252864.db2.gz ZAFMQZGREOVIMJ-HYXAFXHYSA-N 0 2 194.234 1.476 10 0 ADAELN CCn1cc[nH+]c1C/C=C\C(=O)[O-] 211923921 573253141 /nfs/dbraw/zinc/25/31/41/573253141.db2.gz LGRDALKKAYFQBU-HYXAFXHYSA-N 0 2 180.207 1.086 10 0 ADAELN O=C1COc2cc(O)c(F)cc21 116149626 573253224 /nfs/dbraw/zinc/25/32/24/573253224.db2.gz INUMLFKVHYVIJS-UHFFFAOYSA-N 0 2 168.123 1.106 10 0 ADAELN N#CNC(=O)c1ccc(O)c(Cl)c1 86077021 573254168 /nfs/dbraw/zinc/25/41/68/573254168.db2.gz APPWMGHCVFQEDK-UHFFFAOYSA-N 0 2 196.593 1.256 10 0 ADAELN CCc1c[nH]c(C(C)(C)CC(=O)[O-])[nH+]1 259057267 573260183 /nfs/dbraw/zinc/26/01/83/573260183.db2.gz JEIQLIOHCXCBNF-UHFFFAOYSA-N 0 2 196.250 1.724 10 0 ADAELN CCc1cnn2c(=O)cc(C)[nH]c12 105374994 573261559 /nfs/dbraw/zinc/26/15/59/573261559.db2.gz LFCVZRBAEDOQBI-UHFFFAOYSA-N 0 2 177.207 1.306 10 0 ADAELN CCc1c[nH]n2c(=O)cc(C)nc12 105374994 573261565 /nfs/dbraw/zinc/26/15/65/573261565.db2.gz LFCVZRBAEDOQBI-UHFFFAOYSA-N 0 2 177.207 1.306 10 0 ADAELN N#CNC(=O)c1ccc(Cl)cc1O 86085178 573261679 /nfs/dbraw/zinc/26/16/79/573261679.db2.gz ZEHKBPPZAKZLMN-UHFFFAOYSA-N 0 2 196.593 1.256 10 0 ADAELN CCn1c(C[NH2+]C2CCC2)c[nH+]c1C 258268317 573264585 /nfs/dbraw/zinc/26/45/85/573264585.db2.gz SJZUWRHGHVRPMJ-UHFFFAOYSA-N 0 2 193.294 1.854 10 0 ADAELN O=C([O-])CC[NH2+]Nc1ccccc1 238638148 573265180 /nfs/dbraw/zinc/26/51/80/573265180.db2.gz VMAZMIDWRQIAOG-UHFFFAOYSA-N 0 2 180.207 1.078 10 0 ADAELN CNc1nc2ncnc(=S)c-2c[nH]1 238327889 573266166 /nfs/dbraw/zinc/26/61/66/573266166.db2.gz CVUFZQVRANPIHJ-UHFFFAOYSA-N 0 2 193.235 1.124 10 0 ADAELN O=C1CC(=O)c2cscc21 116355515 573266175 /nfs/dbraw/zinc/26/61/75/573266175.db2.gz ACEBOOAENKSYHM-UHFFFAOYSA-N 0 2 152.174 1.517 10 0 ADAELN CC1NC(CCC(F)(F)F)=NC1=O 235751531 573268428 /nfs/dbraw/zinc/26/84/28/573268428.db2.gz QTEGXKVJOZSHMP-UHFFFAOYSA-N 0 2 194.156 1.919 10 0 ADAELN Cn1c[nH+]c(CCCCC(=O)[O-])c1 308339021 573269746 /nfs/dbraw/zinc/26/97/46/573269746.db2.gz PVISQNDPBLOIGY-UHFFFAOYSA-N 0 2 182.223 1.218 10 0 ADAELN O=C([O-])CCn1c[nH+]c2c1SCC2 74238062 573270480 /nfs/dbraw/zinc/27/04/80/573270480.db2.gz VBPKWGFNCVFZKC-UHFFFAOYSA-N 0 2 198.247 1.006 10 0 ADAELN CCc1[nH+]c(C(=O)[O-])cn1C1CCC1 238329659 573272503 /nfs/dbraw/zinc/27/25/03/573272503.db2.gz RHESEUAEGPQZSW-UHFFFAOYSA-N 0 2 194.234 1.869 10 0 ADAELN CC1=NN([C@H]2CCCC[C@H]2O)C(=O)C1 116397357 573275707 /nfs/dbraw/zinc/27/57/07/573275707.db2.gz MSSAUORPFRKZQI-DTWKUNHWSA-N 0 2 196.250 1.373 10 0 ADAELN Cn1ncc2c(O)cc(F)cc21 258617365 573278791 /nfs/dbraw/zinc/27/87/91/573278791.db2.gz WLBCYXPRSSWYOV-UHFFFAOYSA-N 0 2 166.155 1.418 10 0 ADAELN CC1=NN(c2ccncc2)C(=O)C1C 116396749 573278133 /nfs/dbraw/zinc/27/81/33/573278133.db2.gz KSXFGWCWSLMBIY-UHFFFAOYSA-N 0 2 189.218 1.590 10 0 ADAELN CC(C)(C)n1[nH]c2c(c1=O)CCC2 116396628 573278280 /nfs/dbraw/zinc/27/82/80/573278280.db2.gz FATINBCPIZOCHM-UHFFFAOYSA-N 0 2 180.251 1.832 10 0 ADAELN CC1=NN([C@H]2CCCC[C@@H]2O)C(=O)C1 116397352 573278364 /nfs/dbraw/zinc/27/83/64/573278364.db2.gz MSSAUORPFRKZQI-IUCAKERBSA-N 0 2 196.250 1.373 10 0 ADAELN CCC1=NN(C(C)(C)C)C(=O)C1 116396621 573278474 /nfs/dbraw/zinc/27/84/74/573278474.db2.gz USAALFGSUPUOFV-UHFFFAOYSA-N 0 2 168.240 1.906 10 0 ADAELN CCCN1N=C(CC)CC1=O 116396892 573278527 /nfs/dbraw/zinc/27/85/27/573278527.db2.gz GFTPHODMSRDIRS-UHFFFAOYSA-N 0 2 154.213 1.561 10 0 ADAELN Cc1csc2c[nH+]c(CC(=O)[O-])n12 74242273 573278657 /nfs/dbraw/zinc/27/86/57/573278657.db2.gz ACZGVDOKTXHUBY-UHFFFAOYSA-N 0 2 196.231 1.331 10 0 ADAELN CC1=NN([C@@H]2CCCC[C@@H]2O)C(=O)C1 116397349 573278740 /nfs/dbraw/zinc/27/87/40/573278740.db2.gz MSSAUORPFRKZQI-BDAKNGLRSA-N 0 2 196.250 1.373 10 0 ADAELN Cc1[nH+]cn2c(CC(=O)[O-])csc12 74242285 573279935 /nfs/dbraw/zinc/27/99/35/573279935.db2.gz XJYUJKIPCMZZFP-UHFFFAOYSA-N 0 2 196.231 1.331 10 0 ADAELN CC[C@@H](C)N1N=C(C)CC1=O 116397028 573280002 /nfs/dbraw/zinc/28/00/02/573280002.db2.gz KOXOBNYLUWKVSJ-SSDOTTSWSA-N 0 2 154.213 1.868 10 0 ADAELN CC1=NN(c2cc(C)ccn2)C(=O)C1 116397274 573280043 /nfs/dbraw/zinc/28/00/43/573280043.db2.gz SYAOZRNPLIUFOI-UHFFFAOYSA-N 0 2 189.218 1.590 10 0 ADAELN Cc1ccnc(-n2[nH]c(C)cc2=O)c1 116397274 573280047 /nfs/dbraw/zinc/28/00/47/573280047.db2.gz SYAOZRNPLIUFOI-UHFFFAOYSA-N 0 2 189.218 1.590 10 0 ADAELN CCC1=NN([C@H]2CCC[C@@H]2O)C(=O)C1 116397329 573280188 /nfs/dbraw/zinc/28/01/88/573280188.db2.gz HZDQDRVKDXNWIW-IUCAKERBSA-N 0 2 196.250 1.237 10 0 ADAELN Cn1c[nH+]c(C2CCC2)c1CC(=O)[O-] 74246580 573282120 /nfs/dbraw/zinc/28/21/20/573282120.db2.gz JBAQKJMPDJHUKT-UHFFFAOYSA-N 0 2 194.234 1.315 10 0 ADAELN CC1=NN(c2cc(C)ccn2)C(=O)C1 105762360 573282992 /nfs/dbraw/zinc/28/29/92/573282992.db2.gz VXFQXYZYWFHMHT-UHFFFAOYSA-N 0 2 189.218 1.503 10 0 ADAELN Cc1ccnc(-n2[nH]c(C)cc2=O)c1 105762360 573283001 /nfs/dbraw/zinc/28/30/01/573283001.db2.gz VXFQXYZYWFHMHT-UHFFFAOYSA-N 0 2 189.218 1.503 10 0 ADAELN CCc1[nH]c2c([nH+]1)CC[C@H](C(=O)[O-])C2 74246687 573286984 /nfs/dbraw/zinc/28/69/84/573286984.db2.gz XNZDKJYXRUSPHG-LURJTMIESA-N 0 2 194.234 1.162 10 0 ADAELN CCc1[nH]c2c([nH+]1)C[C@@H](C(=O)[O-])CC2 74246687 573286987 /nfs/dbraw/zinc/28/69/87/573286987.db2.gz XNZDKJYXRUSPHG-LURJTMIESA-N 0 2 194.234 1.162 10 0 ADAELN Cc1c[nH+]c2cc(CCC(=O)[O-])on12 74247162 573287551 /nfs/dbraw/zinc/28/75/51/573287551.db2.gz ZYYYUFIBEKTADX-UHFFFAOYSA-N 0 2 194.190 1.253 10 0 ADAELN Cn1c[nH+]c2c1[C@@H](CC(=O)[O-])CCC2 74246679 573289164 /nfs/dbraw/zinc/28/91/64/573289164.db2.gz QJYAYSLWOWMISE-SSDOTTSWSA-N 0 2 194.234 1.315 10 0 ADAELN CCc1nc2c(C)c[nH]n2c(=O)c1C 129432050 573289269 /nfs/dbraw/zinc/28/92/69/573289269.db2.gz QNBXLWLHJQJEJW-UHFFFAOYSA-N 0 2 191.234 1.202 10 0 ADAELN Cc1[nH+]cn2c1C[C@H](CC(=O)[O-])CC2 74246640 573289488 /nfs/dbraw/zinc/28/94/88/573289488.db2.gz RNFAGJOSQYUANU-MRVPVSSYSA-N 0 2 194.234 1.229 10 0 ADAELN O=C([O-])Cc1c[nH+]c(C2CCCC2)[nH]1 74246618 573289460 /nfs/dbraw/zinc/28/94/60/573289460.db2.gz QXVGOAARIDHCOJ-UHFFFAOYSA-N 0 2 194.234 1.694 10 0 ADAELN Cc1[nH+]cn2c1C[C@@H](CC(=O)[O-])CC2 74246639 573290308 /nfs/dbraw/zinc/29/03/08/573290308.db2.gz RNFAGJOSQYUANU-QMMMGPOBSA-N 0 2 194.234 1.229 10 0 ADAELN CCCc1c[nH]c(C(C)(C)C(=O)[O-])[nH+]1 259072630 573292564 /nfs/dbraw/zinc/29/25/64/573292564.db2.gz KZQIHIKJEBXSPB-UHFFFAOYSA-N 0 2 196.250 1.724 10 0 ADAELN CCc1c[nH]n2c(=O)cc(Cl)nc12 238325655 573293079 /nfs/dbraw/zinc/29/30/79/573293079.db2.gz SBAFVZCWHMAZBS-UHFFFAOYSA-N 0 2 197.625 1.651 10 0 ADAELN CC(=O)c1c(O)nn2cc(C)sc12 257993343 573300140 /nfs/dbraw/zinc/30/01/40/573300140.db2.gz KWAKEZCKVZMUMD-UHFFFAOYSA-N 0 2 196.231 1.612 10 0 ADAELN Cn1c(C=O)cc2c(O)coc21 106566756 573304154 /nfs/dbraw/zinc/30/41/54/573304154.db2.gz HLNZAWUFLNOSMX-UHFFFAOYSA-N 0 2 165.148 1.289 10 0 ADAELN CC(C)(C)c1[nH+]c[nH]c1CC(=O)[O-] 74300670 573304476 /nfs/dbraw/zinc/30/44/76/573304476.db2.gz HZNUFEPZDRPQJU-UHFFFAOYSA-N 0 2 182.223 1.334 10 0 ADAELN CC(C)(C)c1[nH]c[nH+]c1CC(=O)[O-] 74300670 573304491 /nfs/dbraw/zinc/30/44/91/573304491.db2.gz HZNUFEPZDRPQJU-UHFFFAOYSA-N 0 2 182.223 1.334 10 0 ADAELN O=C([O-])Cc1csc2c[nH+]cn12 74301047 573304817 /nfs/dbraw/zinc/30/48/17/573304817.db2.gz SJLUGOLUEWABIT-UHFFFAOYSA-N 0 2 182.204 1.023 10 0 ADAELN Cc1c(Cl)c[nH+]c(N)c1C(=O)[O-] 88260443 573306462 /nfs/dbraw/zinc/30/64/62/573306462.db2.gz DFOJLXGFGBWQJJ-UHFFFAOYSA-N 0 2 186.598 1.324 10 0 ADAELN O=C([O-])C[C@H]1CCCc2[nH+]c[nH]c21 74303959 573309159 /nfs/dbraw/zinc/30/91/59/573309159.db2.gz GGTSZSIKYCSVFW-ZCFIWIBFSA-N 0 2 180.207 1.304 10 0 ADAELN Cc1c[nH]c(C2(CC(=O)[O-])CC2)[nH+]1 74303944 573309410 /nfs/dbraw/zinc/30/94/10/573309410.db2.gz RGTCKYRHXNWXAY-UHFFFAOYSA-N 0 2 180.207 1.224 10 0 ADAELN CCC[C@H](C(=O)[O-])c1cn(CC)c[nH+]1 308546895 573310795 /nfs/dbraw/zinc/31/07/95/573310795.db2.gz OGRFGUISBQWRMN-QMMMGPOBSA-N 0 2 196.250 1.871 10 0 ADAELN Cn1c[nH+]cc1-c1cc[nH]c1C(=O)[O-] 86206569 573311340 /nfs/dbraw/zinc/31/13/40/573311340.db2.gz KKGQCVIVEXZTBA-UHFFFAOYSA-N 0 2 191.190 1.113 10 0 ADAELN [NH3+]Cc1nc([O-])c(C(F)(F)F)s1 106860991 573317504 /nfs/dbraw/zinc/31/75/04/573317504.db2.gz VGXZWERSXLPZAD-UHFFFAOYSA-N 0 2 198.169 1.326 10 0 ADAELN COC(=O)c1cc(F)c(O)c(C=O)c1 238362639 573344283 /nfs/dbraw/zinc/34/42/83/573344283.db2.gz MTZCQKMKVQVOOY-UHFFFAOYSA-N 0 2 198.149 1.130 10 0 ADAELN C[N@@H+]1CC[C@@H](CC(=O)[O-])C(F)(F)C1 214711139 573346526 /nfs/dbraw/zinc/34/65/26/573346526.db2.gz PUOINHZNABIJFE-LURJTMIESA-N 0 2 193.193 1.048 10 0 ADAELN C[N@H+]1CC[C@@H](CC(=O)[O-])C(F)(F)C1 214711139 573346529 /nfs/dbraw/zinc/34/65/29/573346529.db2.gz PUOINHZNABIJFE-LURJTMIESA-N 0 2 193.193 1.048 10 0 ADAELN CCCC[C@@H]([NH3+])c1c[nH+]cn1C 126099918 573348777 /nfs/dbraw/zinc/34/87/77/573348777.db2.gz SKMNLGGEFYMAMP-MRVPVSSYSA-N 0 2 167.256 1.610 10 0 ADAELN CC[C@H](C)C[C@H]([NH3+])c1c[nH+]cn1C 126100349 573349131 /nfs/dbraw/zinc/34/91/31/573349131.db2.gz TVZUVLAJJCTGND-IUCAKERBSA-N 0 2 181.283 1.856 10 0 ADAELN CC[C@H](C)C[C@@H]([NH3+])c1c[nH+]cn1C 126100733 573350374 /nfs/dbraw/zinc/35/03/74/573350374.db2.gz TVZUVLAJJCTGND-DTWKUNHWSA-N 0 2 181.283 1.856 10 0 ADAELN C[C@H](C(=O)[O-])[C@@H](C)n1cc[nH+]c1 86295627 573351107 /nfs/dbraw/zinc/35/11/07/573351107.db2.gz QLEYDZQBOWLITH-NKWVEPMBSA-N 0 2 168.196 1.165 10 0 ADAELN C[C@@H](C(=O)[O-])[C@@H](C)n1cc[nH+]c1 86295630 573352306 /nfs/dbraw/zinc/35/23/06/573352306.db2.gz QLEYDZQBOWLITH-RNFRBKRXSA-N 0 2 168.196 1.165 10 0 ADAELN CC(C)CC[C@@H]([NH3+])c1c[nH+]cn1C 126112180 573352640 /nfs/dbraw/zinc/35/26/40/573352640.db2.gz FNLTXLALEGUTDM-SECBINFHSA-N 0 2 181.283 1.856 10 0 ADAELN Cn1c[nH+]cc1[C@H]([NH3+])CCC1CC1 126114359 573352981 /nfs/dbraw/zinc/35/29/81/573352981.db2.gz FYEFKIQTCPKTBE-SECBINFHSA-N 0 2 179.267 1.610 10 0 ADAELN C[C@@H]([C@@H](C)C(=O)[O-])n1cc[nH+]c1 86295638 573354447 /nfs/dbraw/zinc/35/44/47/573354447.db2.gz QLEYDZQBOWLITH-RQJHMYQMSA-N 0 2 168.196 1.165 10 0 ADAELN COc1[nH]c(C(F)F)cc(=O)c1O 238367227 573354581 /nfs/dbraw/zinc/35/45/81/573354581.db2.gz YBYBQGRFLAZYNL-UHFFFAOYSA-N 0 2 191.133 1.439 10 0 ADAELN COC(=O)c1oc(O)c2ccccc12 238367843 573356017 /nfs/dbraw/zinc/35/60/17/573356017.db2.gz RSMPYKIWNJNHKW-UHFFFAOYSA-N 0 2 192.170 1.925 10 0 ADAELN COc1ccn2c[nH+]c(C(=O)[O-])c2c1 238368906 573360197 /nfs/dbraw/zinc/36/01/97/573360197.db2.gz NMHFUJWUZMEWRR-UHFFFAOYSA-N 0 2 192.174 1.041 10 0 ADAELN Cc1cccc(N2N=CC(C)C2=O)n1 117758760 573364621 /nfs/dbraw/zinc/36/46/21/573364621.db2.gz JCUWLMROGURSJW-UHFFFAOYSA-N 0 2 189.218 1.590 10 0 ADAELN Cc1cccc(-n2[nH]cc(C)c2=O)n1 117758760 573364624 /nfs/dbraw/zinc/36/46/24/573364624.db2.gz JCUWLMROGURSJW-UHFFFAOYSA-N 0 2 189.218 1.590 10 0 ADAELN COc1cc(C(=O)[O-])[nH+]cc1C(C)C 238361861 573364941 /nfs/dbraw/zinc/36/49/41/573364941.db2.gz SRJNGHQXELVIHP-UHFFFAOYSA-N 0 2 195.218 1.912 10 0 ADAELN O=C([O-])c1cn(C/C=C/C2CC2)c[nH+]1 393628097 573368026 /nfs/dbraw/zinc/36/80/26/573368026.db2.gz ZAZCQMBMISERAM-OWOJBTEDSA-N 0 2 192.218 1.548 10 0 ADAELN CC1=NN(c2cccc(C)n2)C(=O)C1 117770299 573372401 /nfs/dbraw/zinc/37/24/01/573372401.db2.gz LDROYMJIVRVKHW-UHFFFAOYSA-N 0 2 189.218 1.590 10 0 ADAELN Cc1cccc(-n2[nH]c(C)cc2=O)n1 117770299 573372405 /nfs/dbraw/zinc/37/24/05/573372405.db2.gz LDROYMJIVRVKHW-UHFFFAOYSA-N 0 2 189.218 1.590 10 0 ADAELN O=C([O-])c1cccc2c1OCCC[NH2+]2 107136318 573374051 /nfs/dbraw/zinc/37/40/51/573374051.db2.gz BTUINLFIMCOLAQ-UHFFFAOYSA-N 0 2 193.202 1.579 10 0 ADAELN Nc1c(C(=O)O)[nH]c2c(F)cccc12 107137169 573374625 /nfs/dbraw/zinc/37/46/25/573374625.db2.gz MSWCEXRFMLTITB-UHFFFAOYSA-N 0 2 194.165 1.587 10 0 ADAELN CC(C)c1c[nH]c(C[C@H](C)C(=O)[O-])[nH+]1 259099559 573375362 /nfs/dbraw/zinc/37/53/62/573375362.db2.gz NUHMYBQHGCKQLB-ZETCQYMHSA-N 0 2 196.250 1.796 10 0 ADAELN COc1cc(C)c(S)c(O)c1 238371453 573375615 /nfs/dbraw/zinc/37/56/15/573375615.db2.gz ZXPFSFQXUSDAAJ-UHFFFAOYSA-N 0 2 170.233 1.998 10 0 ADAELN COc1cc(C)c(S)c(N)c1 238371438 573375959 /nfs/dbraw/zinc/37/59/59/573375959.db2.gz HELOZKRZAYJKRX-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN COc1ccc2c(O)coc2c1O 238372181 573376068 /nfs/dbraw/zinc/37/60/68/573376068.db2.gz OZRVJGBUOAVGOM-UHFFFAOYSA-N 0 2 180.159 1.853 10 0 ADAELN Cc1cc[nH+]c(C)c1OCC(=O)[O-] 117911773 573376504 /nfs/dbraw/zinc/37/65/04/573376504.db2.gz JBYOIQAGHSELCO-UHFFFAOYSA-N 0 2 181.191 1.162 10 0 ADAELN C[C@H]1Oc2cc(S)ccc2NC1=O 259430874 573376944 /nfs/dbraw/zinc/37/69/44/573376944.db2.gz JGKAGUYVJAALSM-RXMQYKEDSA-N 0 2 195.243 1.695 10 0 ADAELN CCCc1[nH+]c(C=CC(=O)[O-])[nH]c1C 258495257 573387989 /nfs/dbraw/zinc/38/79/89/573387989.db2.gz DIRXZQPYYNDDJX-AATRIKPKSA-N 0 2 194.234 1.768 10 0 ADAELN CCCc1[nH]c(C=CC(=O)[O-])[nH+]c1C 258495257 573387994 /nfs/dbraw/zinc/38/79/94/573387994.db2.gz DIRXZQPYYNDDJX-AATRIKPKSA-N 0 2 194.234 1.768 10 0 ADAELN COc1cccn2c(C(=O)[O-])[nH+]cc12 238379380 573394545 /nfs/dbraw/zinc/39/45/45/573394545.db2.gz CNOBNIMZFCRBLL-UHFFFAOYSA-N 0 2 192.174 1.041 10 0 ADAELN C[C@H](C[NH2+]OC(C)(C)C)C(=O)[O-] 133437759 573403377 /nfs/dbraw/zinc/40/33/77/573403377.db2.gz IAUHXSZYIRLBOH-ZCFIWIBFSA-N 0 2 175.228 1.027 10 0 ADAELN C[C@]1(C(F)(F)F)[NH2+]CC[C@H]1C(=O)[O-] 107187284 573402154 /nfs/dbraw/zinc/40/21/54/573402154.db2.gz HDROSMBDEMQKJN-NJGYIYPDSA-N 0 2 197.156 1.002 10 0 ADAELN CO[C@@H](O)/C=C/c1ccccc1S 238387932 573403211 /nfs/dbraw/zinc/40/32/11/573403211.db2.gz LFOLUWSGMPMXLN-VQCYPWCPSA-N 0 2 196.271 1.953 10 0 ADAELN C[C@@H](C[NH2+]OC(C)(C)C)C(=O)[O-] 133437519 573403669 /nfs/dbraw/zinc/40/36/69/573403669.db2.gz IAUHXSZYIRLBOH-LURJTMIESA-N 0 2 175.228 1.027 10 0 ADAELN CO[C@@H](C(=O)[O-])c1c[nH+]c(C)cc1C 107184394 573403834 /nfs/dbraw/zinc/40/38/34/573403834.db2.gz DXRKCVDENBGRAA-SECBINFHSA-N 0 2 195.218 1.471 10 0 ADAELN CCn1ccc2c[nH+]c(C(=O)[O-])cc21 118581067 573407359 /nfs/dbraw/zinc/40/73/59/573407359.db2.gz MGCUKEIXBVWURK-UHFFFAOYSA-N 0 2 190.202 1.754 10 0 ADAELN CNc1ccc(/C=C/C(=O)[O-])c[nH+]1 118505258 573408570 /nfs/dbraw/zinc/40/85/70/573408570.db2.gz QXZPQMFWFJBUNJ-HWKANZROSA-N 0 2 178.191 1.221 10 0 ADAELN O=Cc1ccc([O-])c2[nH+]c[nH]c12 118676268 573413211 /nfs/dbraw/zinc/41/32/11/573413211.db2.gz GGRAFBSODPLTOT-UHFFFAOYSA-N 0 2 162.148 1.081 10 0 ADAELN Cc1cn(C)c2cc(C(=O)[O-])[nH+]cc12 118586746 573414576 /nfs/dbraw/zinc/41/45/76/573414576.db2.gz GPXHDUVXOBUSPM-UHFFFAOYSA-N 0 2 190.202 1.580 10 0 ADAELN O=C([O-])c1c[nH]c(C2CCC2)[nH+]1 83136331 573415940 /nfs/dbraw/zinc/41/59/40/573415940.db2.gz OLZGNLYIOWRIFJ-UHFFFAOYSA-N 0 2 166.180 1.375 10 0 ADAELN O=C([O-])c1[nH]c(C2CCC2)c[nH+]1 107221775 573425625 /nfs/dbraw/zinc/42/56/25/573425625.db2.gz XJKSJQFZHOWXGQ-UHFFFAOYSA-N 0 2 166.180 1.375 10 0 ADAELN O=C([O-])c1[nH]cc(C2CCC2)[nH+]1 107221775 573425633 /nfs/dbraw/zinc/42/56/33/573425633.db2.gz XJKSJQFZHOWXGQ-UHFFFAOYSA-N 0 2 166.180 1.375 10 0 ADAELN CCc1c[nH]c([C@@H](C)C(=O)[O-])[nH+]1 107223288 573429122 /nfs/dbraw/zinc/42/91/22/573429122.db2.gz BOWYIPHIBOASEV-RXMQYKEDSA-N 0 2 168.196 1.160 10 0 ADAELN COc1ccc(S)c(C)c1N 238393164 573429571 /nfs/dbraw/zinc/42/95/71/573429571.db2.gz MPNNOOUPQNYPFO-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN Cc1[nH+]cc(C(=O)[O-])c2ccn(C)c12 257811887 573429594 /nfs/dbraw/zinc/42/95/94/573429594.db2.gz BMCJSKGDBFWDRV-UHFFFAOYSA-N 0 2 190.202 1.580 10 0 ADAELN COc1ccc(S)c(OC)c1N 238393717 573432027 /nfs/dbraw/zinc/43/20/27/573432027.db2.gz XEVWDXZSDXGWHR-UHFFFAOYSA-N 0 2 185.248 1.575 10 0 ADAELN CC(C)n1cc[nH+]c1CC(=O)[O-] 107223320 573432317 /nfs/dbraw/zinc/43/23/17/573432317.db2.gz ZCJYQIVJEZNFQP-UHFFFAOYSA-N 0 2 168.196 1.091 10 0 ADAELN CCc1c[nH]c([C@H](C)C(=O)[O-])[nH+]1 107223291 573432678 /nfs/dbraw/zinc/43/26/78/573432678.db2.gz BOWYIPHIBOASEV-YFKPBYRVSA-N 0 2 168.196 1.160 10 0 ADAELN Cc1[nH]c(CC(=O)[O-])[nH+]c1C1CCC1 257811910 573433917 /nfs/dbraw/zinc/43/39/17/573433917.db2.gz BNHBGTWESGCPGU-UHFFFAOYSA-N 0 2 194.234 1.613 10 0 ADAELN Cc1[nH+]c(CC(=O)[O-])[nH]c1C1CCC1 257811910 573433919 /nfs/dbraw/zinc/43/39/19/573433919.db2.gz BNHBGTWESGCPGU-UHFFFAOYSA-N 0 2 194.234 1.613 10 0 ADAELN CC(C)c1c[nH]c(CC(=O)[O-])[nH+]1 107223295 573435012 /nfs/dbraw/zinc/43/50/12/573435012.db2.gz YZRLGOWUGXOQLY-UHFFFAOYSA-N 0 2 168.196 1.160 10 0 ADAELN COc1ccc(CO)c(S)c1 238394683 573435288 /nfs/dbraw/zinc/43/52/88/573435288.db2.gz CUCJDEOEJMDXBY-UHFFFAOYSA-N 0 2 170.233 1.476 10 0 ADAELN COC(=O)c1ccc(O)c(C=O)c1F 238395043 573435302 /nfs/dbraw/zinc/43/53/02/573435302.db2.gz LPHJJZRCTMCTSO-UHFFFAOYSA-N 0 2 198.149 1.130 10 0 ADAELN C[C@@H](CC([NH3+])[NH3+])c1ccccc1 144294768 573435438 /nfs/dbraw/zinc/43/54/38/573435438.db2.gz HPYIZKRDGJFJCS-QMMMGPOBSA-N 0 2 164.252 1.424 10 0 ADAELN COc1ccc(S)cc1NC(C)=O 238393827 573435847 /nfs/dbraw/zinc/43/58/47/573435847.db2.gz UGQBGIUWABCBAE-UHFFFAOYSA-N 0 2 197.259 1.942 10 0 ADAELN C[C@H](CC([NH3+])[NH3+])c1ccccc1 144294987 573435864 /nfs/dbraw/zinc/43/58/64/573435864.db2.gz HPYIZKRDGJFJCS-MRVPVSSYSA-N 0 2 164.252 1.424 10 0 ADAELN Cn1ncc(O)c1[C@@H]1CCCCO1 257813155 573437847 /nfs/dbraw/zinc/43/78/47/573437847.db2.gz BZLXQVXSHWYUHQ-QMMMGPOBSA-N 0 2 182.223 1.367 10 0 ADAELN COC(=O)c1ccc(O)c(N=O)c1 238395264 573437784 /nfs/dbraw/zinc/43/77/84/573437784.db2.gz BPMSGCDPVPMIAT-UHFFFAOYSA-N 0 2 181.147 1.577 10 0 ADAELN Cc1cc(O)c(F)cc1C=O 118893078 573438221 /nfs/dbraw/zinc/43/82/21/573438221.db2.gz QDDTXRIVQGHMSK-UHFFFAOYSA-N 0 2 154.140 1.652 10 0 ADAELN C[C@@H]1CCC[C@@H]([NH+](C)C)[NH2+]1 107259593 573449123 /nfs/dbraw/zinc/44/91/23/573449123.db2.gz GIVFSFPEJUBXDA-HTQZYQBOSA-N 0 2 142.246 1.036 10 0 ADAELN O=C([O-])c1[nH+]c2ccccn2c1CF 107256420 573449214 /nfs/dbraw/zinc/44/92/14/573449214.db2.gz XDQRGGXPOFUPJN-UHFFFAOYSA-N 0 2 194.165 1.502 10 0 ADAELN C[C@H]1CCC[C@@H]([NH+](C)C)[NH2+]1 107259597 573449914 /nfs/dbraw/zinc/44/99/14/573449914.db2.gz GIVFSFPEJUBXDA-JGVFFNPUSA-N 0 2 142.246 1.036 10 0 ADAELN C[C@@H]1CCC[C@H]([NH+](C)C)[NH2+]1 107259584 573450346 /nfs/dbraw/zinc/45/03/46/573450346.db2.gz GIVFSFPEJUBXDA-SFYZADRCSA-N 0 2 142.246 1.036 10 0 ADAELN C[C@H]1CCC[C@H]([NH+](C)C)[NH2+]1 107259588 573451372 /nfs/dbraw/zinc/45/13/72/573451372.db2.gz GIVFSFPEJUBXDA-YUMQZZPRSA-N 0 2 142.246 1.036 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)CCOC2 257814534 573462669 /nfs/dbraw/zinc/46/26/69/573462669.db2.gz CKUHPHVTLIBKLB-UHFFFAOYSA-N 0 2 182.223 1.242 10 0 ADAELN CCc1cccc2[nH+]c(C(=O)[O-])cn12 142696873 573464265 /nfs/dbraw/zinc/46/42/65/573464265.db2.gz GAAZSTPQMILBGW-UHFFFAOYSA-N 0 2 190.202 1.595 10 0 ADAELN CO[C@@H]([NH3+])c1ccc2[nH+]c(C)[nH]c2c1 259466499 573476479 /nfs/dbraw/zinc/47/64/79/573476479.db2.gz OYYJNZBIYTTYPT-SNVBAGLBSA-N 0 2 191.234 1.475 10 0 ADAELN COC(=O)C=C(O)c1ccc(C)[nH]1 75085876 573476341 /nfs/dbraw/zinc/47/63/41/573476341.db2.gz AVGLVNXPPPDWCJ-UHFFFAOYSA-N 0 2 181.191 1.069 10 0 ADAELN CC[C@H](Cn1c[nH+]c(C(=O)[O-])c1)OC 308595780 573480501 /nfs/dbraw/zinc/48/05/01/573480501.db2.gz YOLNKUVRZYKWIG-SSDOTTSWSA-N 0 2 198.222 1.006 10 0 ADAELN CC[C@@H](Cn1c[nH+]c(C(=O)[O-])c1)OC 308595781 573480536 /nfs/dbraw/zinc/48/05/36/573480536.db2.gz YOLNKUVRZYKWIG-ZETCQYMHSA-N 0 2 198.222 1.006 10 0 ADAELN COc1cc(N)c(S)c(OC)c1 83400758 573483297 /nfs/dbraw/zinc/48/32/97/573483297.db2.gz FDGHVTGZTMPDFU-UHFFFAOYSA-N 0 2 185.248 1.575 10 0 ADAELN COc1cc(OC)c(S)cc1N 238406408 573487046 /nfs/dbraw/zinc/48/70/46/573487046.db2.gz STTMAEYFLIHYBH-UHFFFAOYSA-N 0 2 185.248 1.575 10 0 ADAELN CC(=O)C(C)=C(O)c1ccc(O)cc1 238416088 573487435 /nfs/dbraw/zinc/48/74/35/573487435.db2.gz LQDDPIUXWHZFHB-ZETCQYMHSA-N 0 2 192.214 1.800 10 0 ADAELN C[C@H]([NH2+]Cc1ncn[nH]1)C(C)(C)C 686245173 573491840 /nfs/dbraw/zinc/49/18/40/573491840.db2.gz BKEASKCTVNVFPF-ZETCQYMHSA-N 0 2 182.271 1.329 10 0 ADAELN CO[C@H](O)/C=C/c1ccccc1S 238408441 573493256 /nfs/dbraw/zinc/49/32/56/573493256.db2.gz LFOLUWSGMPMXLN-FGEFZZPRSA-N 0 2 196.271 1.953 10 0 ADAELN O=C1C=NN(c2ccc(O)cc2)C1 258047792 573498647 /nfs/dbraw/zinc/49/86/47/573498647.db2.gz UISGQAIHEBZCFI-UHFFFAOYSA-N 0 2 176.175 1.284 10 0 ADAELN Oc1ccc(-n2cc(O)cn2)cc1 258047792 573498650 /nfs/dbraw/zinc/49/86/50/573498650.db2.gz UISGQAIHEBZCFI-UHFFFAOYSA-N 0 2 176.175 1.284 10 0 ADAELN C=C=CSC(=O)NC(=O)OC 238418499 573502222 /nfs/dbraw/zinc/50/22/22/573502222.db2.gz PLQXAYLNTDEJEU-UHFFFAOYSA-N 0 2 173.193 1.494 10 0 ADAELN O=c1c2c([nH]n1C1CCC1)COC2 257822091 573502466 /nfs/dbraw/zinc/50/24/66/573502466.db2.gz GCIGVHXEYYNMDQ-UHFFFAOYSA-N 0 2 180.207 1.344 10 0 ADAELN COC(=O)c1cc(C(=O)C(C)C)n[nH]1 259477987 573504355 /nfs/dbraw/zinc/50/43/55/573504355.db2.gz NMQBHVFNHYYQAV-UHFFFAOYSA-N 0 2 196.206 1.035 10 0 ADAELN CC(=O)C(C)=C(O)c1ccc(O)cc1 238418999 573504474 /nfs/dbraw/zinc/50/44/74/573504474.db2.gz LQDDPIUXWHZFHB-SSDOTTSWSA-N 0 2 192.214 1.800 10 0 ADAELN Cc1cc(/C=C\C(=O)[O-])c[nH+]c1C 215242975 573511649 /nfs/dbraw/zinc/51/16/49/573511649.db2.gz ANVMYWQFKVJPSL-ARJAWSKDSA-N 0 2 177.203 1.796 10 0 ADAELN CCc1[nH+]c(C=CC(=O)[O-])[nH]c1C 258718734 573510221 /nfs/dbraw/zinc/51/02/21/573510221.db2.gz OJVIULCUFCILKR-SNAWJCMRSA-N 0 2 180.207 1.378 10 0 ADAELN CCc1[nH]c(C=CC(=O)[O-])[nH+]c1C 258718734 573510225 /nfs/dbraw/zinc/51/02/25/573510225.db2.gz OJVIULCUFCILKR-SNAWJCMRSA-N 0 2 180.207 1.378 10 0 ADAELN O=c1cc(C2CCCCC2)c(=O)[nH][nH]1 258724159 573513120 /nfs/dbraw/zinc/51/31/20/573513120.db2.gz ZXVDPZQXUTVMAG-UHFFFAOYSA-N 0 2 194.234 1.936 10 0 ADAELN C[C@@H]1SC(=S)N[C@](C)(O)[C@@H]1C 238425440 573523197 /nfs/dbraw/zinc/52/31/97/573523197.db2.gz HELDNEZMDSEVRN-JCGDXUMPSA-N 0 2 191.321 1.341 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)CSCC2 257823505 573524806 /nfs/dbraw/zinc/52/48/06/573524806.db2.gz DYYQVENCDRIOQN-UHFFFAOYSA-N 0 2 198.291 1.959 10 0 ADAELN C[C@@H]1SC(=S)N[C@@](C)(O)[C@@H]1C 238425352 573526346 /nfs/dbraw/zinc/52/63/46/573526346.db2.gz HELDNEZMDSEVRN-ZDLURKLDSA-N 0 2 191.321 1.341 10 0 ADAELN Cc1[nH]c(C(C)(C)CC(=O)[O-])[nH+]c1C 258741490 573527450 /nfs/dbraw/zinc/52/74/50/573527450.db2.gz QJPLCTZUIBPWPM-UHFFFAOYSA-N 0 2 196.250 1.779 10 0 ADAELN CCn1c[nH+]cc1[C@H](C)C(=O)[O-] 107331009 573529976 /nfs/dbraw/zinc/52/99/76/573529976.db2.gz FQAJJKVJHMLBAY-LURJTMIESA-N 0 2 168.196 1.091 10 0 ADAELN CCn1c[nH+]cc1[C@@H](C)C(=O)[O-] 107331007 573531071 /nfs/dbraw/zinc/53/10/71/573531071.db2.gz FQAJJKVJHMLBAY-ZCFIWIBFSA-N 0 2 168.196 1.091 10 0 ADAELN CC(C)C[C@@H](C(=O)[O-])c1[nH+]ccn1C 126415054 573533645 /nfs/dbraw/zinc/53/36/45/573533645.db2.gz IHGCURDIMSKJND-MRVPVSSYSA-N 0 2 196.250 1.634 10 0 ADAELN CC(C)C[C@H](C(=O)[O-])c1[nH+]ccn1C 126414811 573534414 /nfs/dbraw/zinc/53/44/14/573534414.db2.gz IHGCURDIMSKJND-QMMMGPOBSA-N 0 2 196.250 1.634 10 0 ADAELN CC(C)(C)SCc1n[nH]c(=O)[nH]1 83491159 573535009 /nfs/dbraw/zinc/53/50/09/573535009.db2.gz XRLGWHDRMFBXLE-UHFFFAOYSA-N 0 2 187.268 1.130 10 0 ADAELN O=c1c2c([nH]n1C1CCC1)CCOC2 257824340 573540587 /nfs/dbraw/zinc/54/05/87/573540587.db2.gz GTSMDXRWIKAJLM-UHFFFAOYSA-N 0 2 194.234 1.386 10 0 ADAELN CC[N@H+]1CCO[C@@H]([C@H]([NH3+])C=C(C)C)C1 86654006 573540987 /nfs/dbraw/zinc/54/09/87/573540987.db2.gz CWAHBERXCFTOIV-GHMZBOCLSA-N 0 2 198.310 1.001 10 0 ADAELN Cn1c[nH+]c2cc(C(=O)[S-])ccc21 259105478 573541847 /nfs/dbraw/zinc/54/18/47/573541847.db2.gz HJIKHRAPJLMHCN-UHFFFAOYSA-N 0 2 192.243 1.643 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])n2ccc(F)cc12 107358367 573545496 /nfs/dbraw/zinc/54/54/96/573545496.db2.gz MXHRDAUHEGBGHZ-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])n2c(F)cccc12 107358349 573547789 /nfs/dbraw/zinc/54/77/89/573547789.db2.gz FWFUCHQIPHHTBZ-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])n2cccc(F)c12 107358343 573548138 /nfs/dbraw/zinc/54/81/38/573548138.db2.gz LXEROFJWYLCLAY-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN [NH3+][C@H](C1=CCCCCC1)c1cnn[nH]1 236314508 573551765 /nfs/dbraw/zinc/55/17/65/573551765.db2.gz GMWIIRGPGQTOKH-SNVBAGLBSA-N 0 2 192.266 1.695 10 0 ADAELN CCCc1c[nH]c([C@@H]2C[C@@H]2C(=O)[O-])[nH+]1 259120430 573550425 /nfs/dbraw/zinc/55/04/25/573550425.db2.gz PWRHDKYTTHTPEV-SFYZADRCSA-N 0 2 194.234 1.550 10 0 ADAELN CCCc1c[nH]c([C@H]2C[C@@H]2C(=O)[O-])[nH+]1 259120431 573553900 /nfs/dbraw/zinc/55/39/00/573553900.db2.gz PWRHDKYTTHTPEV-YUMQZZPRSA-N 0 2 194.234 1.550 10 0 ADAELN CCCc1c[nH]c([C@@H]2C[C@H]2C(=O)[O-])[nH+]1 259120428 573552692 /nfs/dbraw/zinc/55/26/92/573552692.db2.gz PWRHDKYTTHTPEV-HTQZYQBOSA-N 0 2 194.234 1.550 10 0 ADAELN [NH3+][C@H](C1=CCCCCC1)c1nc[nH]n1 236315029 573552994 /nfs/dbraw/zinc/55/29/94/573552994.db2.gz NYOKSHJKQQPNKY-SECBINFHSA-N 0 2 192.266 1.695 10 0 ADAELN CNc1ccc([NH3+])c([S-])c1 259506453 573553574 /nfs/dbraw/zinc/55/35/74/573553574.db2.gz ONQZBUCWBXWZHJ-UHFFFAOYSA-N 0 2 154.238 1.599 10 0 ADAELN CCCc1c[nH]c([C@H]2C[C@H]2C(=O)[O-])[nH+]1 259120429 573553766 /nfs/dbraw/zinc/55/37/66/573553766.db2.gz PWRHDKYTTHTPEV-JGVFFNPUSA-N 0 2 194.234 1.550 10 0 ADAELN Cn1cc(C(C)(C)C)[nH+]c1CC(=O)[O-] 75408303 573559260 /nfs/dbraw/zinc/55/92/60/573559260.db2.gz FJFRMUNHBLJWHO-UHFFFAOYSA-N 0 2 196.250 1.345 10 0 ADAELN O=Cc1c(Cl)ccc(F)c1O 211908133 573559408 /nfs/dbraw/zinc/55/94/08/573559408.db2.gz PBZHXDOHPRCICV-UHFFFAOYSA-N 0 2 174.558 1.997 10 0 ADAELN CC(C)c1cn(C)c(CC(=O)[O-])[nH+]1 75408310 573562135 /nfs/dbraw/zinc/56/21/35/573562135.db2.gz GZUZSTJDXPBBBO-UHFFFAOYSA-N 0 2 182.223 1.171 10 0 ADAELN O=C([O-])[C@@H](c1c[nH+]c[nH]1)C1CCCC1 82387285 573562115 /nfs/dbraw/zinc/56/21/15/573562115.db2.gz JBFJCUKWJVNFKK-SECBINFHSA-N 0 2 194.234 1.768 10 0 ADAELN O=C([O-])[C@@H](c1c[nH]c[nH+]1)C1CCCC1 82387285 573562117 /nfs/dbraw/zinc/56/21/17/573562117.db2.gz JBFJCUKWJVNFKK-SECBINFHSA-N 0 2 194.234 1.768 10 0 ADAELN O=c1c2c([nH]n1C1CCC1)COCC2 257831412 573566972 /nfs/dbraw/zinc/56/69/72/573566972.db2.gz JJQXGLHZYRCWIZ-UHFFFAOYSA-N 0 2 194.234 1.386 10 0 ADAELN CCCn1c[nH+]cc1/C=C(\C)C(=O)[O-] 211815429 573572475 /nfs/dbraw/zinc/57/24/75/573572475.db2.gz TXIZLFPXANDZMJ-VMPITWQZSA-N 0 2 194.234 1.781 10 0 ADAELN CCc1[nH+]c([C@@H]2C[C@@H]2C(=O)[O-])[nH]c1C 258789394 573575729 /nfs/dbraw/zinc/57/57/29/573575729.db2.gz VMDRIGOSNYASAG-RQJHMYQMSA-N 0 2 194.234 1.469 10 0 ADAELN CCc1[nH]c([C@@H]2C[C@@H]2C(=O)[O-])[nH+]c1C 258789394 573575734 /nfs/dbraw/zinc/57/57/34/573575734.db2.gz VMDRIGOSNYASAG-RQJHMYQMSA-N 0 2 194.234 1.469 10 0 ADAELN CCc1[nH+]c([C@H]2C[C@H]2C(=O)[O-])[nH]c1C 258789390 573576615 /nfs/dbraw/zinc/57/66/15/573576615.db2.gz VMDRIGOSNYASAG-NKWVEPMBSA-N 0 2 194.234 1.469 10 0 ADAELN CCc1[nH]c([C@H]2C[C@H]2C(=O)[O-])[nH+]c1C 258789390 573576636 /nfs/dbraw/zinc/57/66/36/573576636.db2.gz VMDRIGOSNYASAG-NKWVEPMBSA-N 0 2 194.234 1.469 10 0 ADAELN C/C(=C/c1c[nH+]cn1C1CC1)C(=O)[O-] 211815634 573576556 /nfs/dbraw/zinc/57/65/56/573576556.db2.gz NSYGQWWZWKKNSC-DAXSKMNVSA-N 0 2 192.218 1.706 10 0 ADAELN CCc1[nH+]c([C@@H]2C[C@H]2C(=O)[O-])[nH]c1C 258789392 573577967 /nfs/dbraw/zinc/57/79/67/573577967.db2.gz VMDRIGOSNYASAG-RNFRBKRXSA-N 0 2 194.234 1.469 10 0 ADAELN CCc1[nH]c([C@@H]2C[C@H]2C(=O)[O-])[nH+]c1C 258789392 573577973 /nfs/dbraw/zinc/57/79/73/573577973.db2.gz VMDRIGOSNYASAG-RNFRBKRXSA-N 0 2 194.234 1.469 10 0 ADAELN CCc1[nH+]c([C@H](C)CC(=O)[O-])[nH]c1C 258789446 573578262 /nfs/dbraw/zinc/57/82/62/573578262.db2.gz VOKNZPLDRJBFIO-ZCFIWIBFSA-N 0 2 196.250 1.859 10 0 ADAELN CCc1[nH]c([C@H](C)CC(=O)[O-])[nH+]c1C 258789446 573578263 /nfs/dbraw/zinc/57/82/63/573578263.db2.gz VOKNZPLDRJBFIO-ZCFIWIBFSA-N 0 2 196.250 1.859 10 0 ADAELN CCc1[nH+]c([C@@H](C)CC(=O)[O-])[nH]c1C 258789444 573579342 /nfs/dbraw/zinc/57/93/42/573579342.db2.gz VOKNZPLDRJBFIO-LURJTMIESA-N 0 2 196.250 1.859 10 0 ADAELN CCc1[nH]c([C@@H](C)CC(=O)[O-])[nH+]c1C 258789444 573579346 /nfs/dbraw/zinc/57/93/46/573579346.db2.gz VOKNZPLDRJBFIO-LURJTMIESA-N 0 2 196.250 1.859 10 0 ADAELN CCCc1nc(=S)s[nH]1 83650272 573579486 /nfs/dbraw/zinc/57/94/86/573579486.db2.gz TWFPLRDNSAVFHQ-UHFFFAOYSA-N 0 2 160.267 1.779 10 0 ADAELN Cc1c(Cl)nc(Cl)[nH]c1=O 95932308 573579529 /nfs/dbraw/zinc/57/95/29/573579529.db2.gz YMVOICQMYQEPBW-UHFFFAOYSA-N 0 2 179.006 1.797 10 0 ADAELN CC(C)(C)c1nsc(NN)n1 83651318 573580045 /nfs/dbraw/zinc/58/00/45/573580045.db2.gz PCIZEZBGXYOVMP-UHFFFAOYSA-N 0 2 172.257 1.121 10 0 ADAELN CC(C)(C)c1nc(=NN)s[nH]1 83651318 573580049 /nfs/dbraw/zinc/58/00/49/573580049.db2.gz PCIZEZBGXYOVMP-UHFFFAOYSA-N 0 2 172.257 1.121 10 0 ADAELN Cc1c(C=O)ncc(O)c1C(F)F 238440920 573581863 /nfs/dbraw/zinc/58/18/63/573581863.db2.gz RRBYGYNITLKZPZ-UHFFFAOYSA-N 0 2 187.145 1.846 10 0 ADAELN Fc1ccc(-c2nc(=S)o[nH]2)nc1 86707921 573582555 /nfs/dbraw/zinc/58/25/55/573582555.db2.gz AHKYDOVNXPZWAV-UHFFFAOYSA-N 0 2 197.194 1.559 10 0 ADAELN CCc1[nH+]c(CCCC(=O)[O-])[nH]c1C 258800327 573586634 /nfs/dbraw/zinc/58/66/34/573586634.db2.gz WRADHNUKLMUXFS-UHFFFAOYSA-N 0 2 196.250 1.688 10 0 ADAELN CCc1[nH]c(CCCC(=O)[O-])[nH+]c1C 258800327 573586641 /nfs/dbraw/zinc/58/66/41/573586641.db2.gz WRADHNUKLMUXFS-UHFFFAOYSA-N 0 2 196.250 1.688 10 0 ADAELN CC(C)c1c[nH]c([C@H]2C[C@@H]2C(=O)[O-])[nH+]1 259134279 573588133 /nfs/dbraw/zinc/58/81/33/573588133.db2.gz RFFKMCOQSARWRY-BQBZGAKWSA-N 0 2 194.234 1.721 10 0 ADAELN CCn1c[nH+]cc1/C=C(/F)C(=O)[O-] 86722664 573588332 /nfs/dbraw/zinc/58/83/32/573588332.db2.gz AXKDPBOPKIFYBN-XVNBXDOJSA-N 0 2 184.170 1.298 10 0 ADAELN C/C(=C\c1c[nH+]cn1C1CC1)C(=O)[O-] 86722278 573588429 /nfs/dbraw/zinc/58/84/29/573588429.db2.gz NSYGQWWZWKKNSC-QPJJXVBHSA-N 0 2 192.218 1.706 10 0 ADAELN CC1(C)C[C@H](O)CC2OC(=O)C=C21 223675803 573588480 /nfs/dbraw/zinc/58/84/80/573588480.db2.gz XWYLNCDCFDBLGT-HTRCEHHLSA-N 0 2 182.219 1.019 10 0 ADAELN CC1(C)C[C@H](O)C[C@H]2OC(=O)C=C21 223675803 573588491 /nfs/dbraw/zinc/58/84/91/573588491.db2.gz XWYLNCDCFDBLGT-HTRCEHHLSA-N 0 2 182.219 1.019 10 0 ADAELN CCn1c[nH+]cc1/C=C(/C)C(=O)[O-] 86722243 573588628 /nfs/dbraw/zinc/58/86/28/573588628.db2.gz GWNUWVGISTXPKQ-DAXSKMNVSA-N 0 2 180.207 1.391 10 0 ADAELN CC(C)c1c[nH]c([C@H]2C[C@H]2C(=O)[O-])[nH+]1 259134281 573588656 /nfs/dbraw/zinc/58/86/56/573588656.db2.gz RFFKMCOQSARWRY-NKWVEPMBSA-N 0 2 194.234 1.721 10 0 ADAELN C/C(=C/c1c[nH+]cn1C(C)C)C(=O)[O-] 86722185 573588691 /nfs/dbraw/zinc/58/86/91/573588691.db2.gz BXYZYVLPEPWFOP-YWEYNIOJSA-N 0 2 194.234 1.952 10 0 ADAELN CC(C)n1c[nH+]cc1/C=C(/F)C(=O)[O-] 86722482 573589924 /nfs/dbraw/zinc/58/99/24/573589924.db2.gz CFPCIKODQRTPTR-FPYGCLRLSA-N 0 2 198.197 1.859 10 0 ADAELN CC(C)c1c[nH]c([C@@H]2C[C@@H]2C(=O)[O-])[nH+]1 259134286 573589591 /nfs/dbraw/zinc/58/95/91/573589591.db2.gz RFFKMCOQSARWRY-RQJHMYQMSA-N 0 2 194.234 1.721 10 0 ADAELN CC(C)c1c[nH]c([C@@H]2C[C@H]2C(=O)[O-])[nH+]1 259134284 573590053 /nfs/dbraw/zinc/59/00/53/573590053.db2.gz RFFKMCOQSARWRY-RNFRBKRXSA-N 0 2 194.234 1.721 10 0 ADAELN C[C@@H]1C[C@@](C)(O)NC(=S)S1 238443102 573590115 /nfs/dbraw/zinc/59/01/15/573590115.db2.gz CFACVGGUXZOFGH-INEUFUBQSA-N 0 2 177.294 1.095 10 0 ADAELN Cc1[nH]c(CCC(=O)[O-])[nH+]c1C1CC1 257833717 573591558 /nfs/dbraw/zinc/59/15/58/573591558.db2.gz KDFODYLNYBLMMV-UHFFFAOYSA-N 0 2 194.234 1.613 10 0 ADAELN Cc1[nH+]c(CCC(=O)[O-])[nH]c1C1CC1 257833717 573591562 /nfs/dbraw/zinc/59/15/62/573591562.db2.gz KDFODYLNYBLMMV-UHFFFAOYSA-N 0 2 194.234 1.613 10 0 ADAELN O=C1C=NN(c2ccccn2)C1Cl 258808957 573591972 /nfs/dbraw/zinc/59/19/72/573591972.db2.gz YHPXEPDSIDSURH-UHFFFAOYSA-N 0 2 195.609 1.626 10 0 ADAELN C[C@H]1C[C@](C)(O)NC(=S)S1 238455227 573593683 /nfs/dbraw/zinc/59/36/83/573593683.db2.gz CFACVGGUXZOFGH-NJGYIYPDSA-N 0 2 177.294 1.095 10 0 ADAELN CC[C@H](CC(=O)[O-])c1[nH+]ccn1C 82395357 573594903 /nfs/dbraw/zinc/59/49/03/573594903.db2.gz CCOWGDRIPBFALE-SSDOTTSWSA-N 0 2 182.223 1.388 10 0 ADAELN Cc1[nH]c(C2(C)CCC2)[nH+]c1C(=O)[O-] 259523502 573595010 /nfs/dbraw/zinc/59/50/10/573595010.db2.gz AMYKIEFIOHKYLX-UHFFFAOYSA-N 0 2 194.234 1.858 10 0 ADAELN CC1(c2c[nH]c(C(=O)[O-])[nH+]2)CCCC1 259523428 573596653 /nfs/dbraw/zinc/59/66/53/573596653.db2.gz ALYAFKOZEPVWAA-UHFFFAOYSA-N 0 2 194.234 1.940 10 0 ADAELN CC(C)Cc1c(O)[nH][nH]c1=O 258817152 573598983 /nfs/dbraw/zinc/59/89/83/573598983.db2.gz OKSRPWQAVKZYBT-UHFFFAOYSA-N 0 2 156.185 1.019 10 0 ADAELN CCc1[nH]c(CC(=O)[O-])[nH+]c1C1CC1 257835962 573600796 /nfs/dbraw/zinc/60/07/96/573600796.db2.gz KRHSZLOMKVSXLQ-UHFFFAOYSA-N 0 2 194.234 1.477 10 0 ADAELN CCc1[nH+]c(CC(=O)[O-])[nH]c1C1CC1 257835962 573600800 /nfs/dbraw/zinc/60/08/00/573600800.db2.gz KRHSZLOMKVSXLQ-UHFFFAOYSA-N 0 2 194.234 1.477 10 0 ADAELN Cn1cc[nH+]c1CC(C)(C)C(=O)[O-] 86749141 573601047 /nfs/dbraw/zinc/60/10/47/573601047.db2.gz PISGSSLAQFNOMT-UHFFFAOYSA-N 0 2 182.223 1.073 10 0 ADAELN Cn1cc[nH+]c1C[C@H]([NH3+])c1ccoc1 86752269 573603304 /nfs/dbraw/zinc/60/33/04/573603304.db2.gz VMKYMHXCYHMHEM-VIFPVBQESA-N 0 2 191.234 1.256 10 0 ADAELN C[C@H]1OCC[C@H]1c1n[nH]c(=S)o1 86758460 573605485 /nfs/dbraw/zinc/60/54/85/573605485.db2.gz JGBANFJYUYQAKD-RFZPGFLSSA-N 0 2 186.236 1.625 10 0 ADAELN C[NH2+]Cc1c[nH+]c([C@H]2CCCOC2)[nH]1 83722648 573607537 /nfs/dbraw/zinc/60/75/37/573607537.db2.gz CRWFEDDGQRARJT-QMMMGPOBSA-N 0 2 195.266 1.023 10 0 ADAELN Cc1[nH]n(C(C)(C)C)c(=O)c1CO 257837225 573608068 /nfs/dbraw/zinc/60/80/68/573608068.db2.gz AVWBMUDNOMFOJA-UHFFFAOYSA-N 0 2 184.239 1.144 10 0 ADAELN C[C@H]1OCC[C@@H]1c1n[nH]c(=S)o1 86758463 573608395 /nfs/dbraw/zinc/60/83/95/573608395.db2.gz JGBANFJYUYQAKD-UHNVWZDZSA-N 0 2 186.236 1.625 10 0 ADAELN C[NH2+]Cc1c[nH+]c([C@@H]2CCCOC2)[nH]1 83722646 573609352 /nfs/dbraw/zinc/60/93/52/573609352.db2.gz CRWFEDDGQRARJT-MRVPVSSYSA-N 0 2 195.266 1.023 10 0 ADAELN Cc1cc(C=O)cc(C#N)c1O 259530545 573619384 /nfs/dbraw/zinc/61/93/84/573619384.db2.gz BCHJSPDQDVJZLS-UHFFFAOYSA-N 0 2 161.160 1.385 10 0 ADAELN C[C@@]1([C@@H]2OC(=O)NC2=O)CC=CCC1 148157065 573619826 /nfs/dbraw/zinc/61/98/26/573619826.db2.gz FLEOVXQWFNBGEA-GMSGAONNSA-N 0 2 195.218 1.368 10 0 ADAELN C[C@@H]1CCCC=C1[C@@H]1OC(=O)NC1=O 148073116 573620064 /nfs/dbraw/zinc/62/00/64/573620064.db2.gz QNIXDUAMVQGNQC-SVRRBLITSA-N 0 2 195.218 1.368 10 0 ADAELN C[C@H]1CCCC=C1[C@@H]1OC(=O)NC1=O 148073293 573620733 /nfs/dbraw/zinc/62/07/33/573620733.db2.gz QNIXDUAMVQGNQC-XPUUQOCRSA-N 0 2 195.218 1.368 10 0 ADAELN C[C@H]1CCCC=C1[C@H]1OC(=O)NC1=O 148073675 573620766 /nfs/dbraw/zinc/62/07/66/573620766.db2.gz QNIXDUAMVQGNQC-POYBYMJQSA-N 0 2 195.218 1.368 10 0 ADAELN Cc1[nH+]cc(CCC(=O)[O-])cc1O 75570460 573624324 /nfs/dbraw/zinc/62/43/24/573624324.db2.gz NNKLHQINZGIKMM-UHFFFAOYSA-N 0 2 181.191 1.113 10 0 ADAELN C[C@@H]1CCCC=C1[C@H]1OC(=O)NC1=O 148073458 573624429 /nfs/dbraw/zinc/62/44/29/573624429.db2.gz QNIXDUAMVQGNQC-HTRCEHHLSA-N 0 2 195.218 1.368 10 0 ADAELN O=c1cc(O)[nH]c2cc(Cl)cnc12 142839951 573624725 /nfs/dbraw/zinc/62/47/25/573624725.db2.gz JVRPLXQXQAKZDO-UHFFFAOYSA-N 0 2 196.593 1.282 10 0 ADAELN CCn1ncc(O)c1[C@@H]1CCCCO1 257837952 573626328 /nfs/dbraw/zinc/62/63/28/573626328.db2.gz LFAHULJHDPBNOA-VIFPVBQESA-N 0 2 196.250 1.850 10 0 ADAELN Cc1[nH]c(C=CC(=O)[O-])[nH+]c1C(C)C 258504727 573629641 /nfs/dbraw/zinc/62/96/41/573629641.db2.gz FJVVYLAQBBAVKF-SNAWJCMRSA-N 0 2 194.234 1.939 10 0 ADAELN Cc1[nH+]c(C=CC(=O)[O-])[nH]c1C(C)C 258504727 573629646 /nfs/dbraw/zinc/62/96/46/573629646.db2.gz FJVVYLAQBBAVKF-SNAWJCMRSA-N 0 2 194.234 1.939 10 0 ADAELN Cc1cc(C[N@H+](C)CC2CC2)n[nH]1 308409488 573630803 /nfs/dbraw/zinc/63/08/03/573630803.db2.gz LAZBGDMTZJEANT-UHFFFAOYSA-N 0 2 179.267 1.560 10 0 ADAELN Cc1cc(C[N@@H+](C)CC2CC2)n[nH]1 308409488 573630804 /nfs/dbraw/zinc/63/08/04/573630804.db2.gz LAZBGDMTZJEANT-UHFFFAOYSA-N 0 2 179.267 1.560 10 0 ADAELN C[C@]1([C@H]2OC(=O)NC2=O)CC=CCC1 148157470 573631006 /nfs/dbraw/zinc/63/10/06/573631006.db2.gz FLEOVXQWFNBGEA-XVKPBYJWSA-N 0 2 195.218 1.368 10 0 ADAELN C[C@H]1CC[C@@H](c2n[nH]c(=O)[nH]2)C1 83791181 573633879 /nfs/dbraw/zinc/63/38/79/573633879.db2.gz KCVOIEAMAHONTL-NTSWFWBYSA-N 0 2 167.212 1.002 10 0 ADAELN O=C(Cc1nccs1)C(F)(F)F 86827081 573634049 /nfs/dbraw/zinc/63/40/49/573634049.db2.gz ZSPRBPUGSJYZMZ-UHFFFAOYSA-N 0 2 195.165 1.817 10 0 ADAELN C[C@H]1CC[C@H](c2n[nH]c(=O)[nH]2)C1 83791177 573635433 /nfs/dbraw/zinc/63/54/33/573635433.db2.gz KCVOIEAMAHONTL-WDSKDSINSA-N 0 2 167.212 1.002 10 0 ADAELN O=Cc1nc(Cl)c(Cl)[nH]c1=O 75581096 573635570 /nfs/dbraw/zinc/63/55/70/573635570.db2.gz VHUINMZQWJVCLE-UHFFFAOYSA-N 0 2 192.989 1.302 10 0 ADAELN CCC(=O)c1ccc(O)c(C(N)=O)c1 224479511 573639640 /nfs/dbraw/zinc/63/96/40/573639640.db2.gz LAAIYZOALPPFPU-UHFFFAOYSA-N 0 2 193.202 1.084 10 0 ADAELN O=C(O)c1cc2c(s1)NCCN2 75591614 573641569 /nfs/dbraw/zinc/64/15/69/573641569.db2.gz PYYCPIYXYVFFDO-UHFFFAOYSA-N 0 2 184.220 1.284 10 0 ADAELN CC[C@@H]1CC[C@@H](c2n[nH]c(=O)[nH]2)C1 83803875 573641799 /nfs/dbraw/zinc/64/17/99/573641799.db2.gz QGAOGPLFBKYCFY-RNFRBKRXSA-N 0 2 181.239 1.392 10 0 ADAELN OCCc1cc(F)c(F)c(O)c1F 259538582 573642318 /nfs/dbraw/zinc/64/23/18/573642318.db2.gz UXXYSEPFNMMOBC-UHFFFAOYSA-N 0 2 192.136 1.344 10 0 ADAELN CC[C@H]1CC[C@H](c2n[nH]c(=O)[nH]2)C1 83803873 573644295 /nfs/dbraw/zinc/64/42/95/573644295.db2.gz QGAOGPLFBKYCFY-BQBZGAKWSA-N 0 2 181.239 1.392 10 0 ADAELN CC[C@H]1CC[C@@H](c2n[nH]c(=O)[nH]2)C1 83803877 573644022 /nfs/dbraw/zinc/64/40/22/573644022.db2.gz QGAOGPLFBKYCFY-NKWVEPMBSA-N 0 2 181.239 1.392 10 0 ADAELN CC[C@@H]1CC[C@H](c2n[nH]c(=O)[nH]2)C1 83803872 573644832 /nfs/dbraw/zinc/64/48/32/573644832.db2.gz QGAOGPLFBKYCFY-RQJHMYQMSA-N 0 2 181.239 1.392 10 0 ADAELN Cc1c[nH]c(CC(C)(C)C(=O)[O-])[nH+]1 259152255 573645594 /nfs/dbraw/zinc/64/55/94/573645594.db2.gz SQMMVJKDUPAKKO-UHFFFAOYSA-N 0 2 182.223 1.371 10 0 ADAELN Cc1c[nH+]c(CC(C)(C)C(=O)[O-])[nH]1 259152255 573645603 /nfs/dbraw/zinc/64/56/03/573645603.db2.gz SQMMVJKDUPAKKO-UHFFFAOYSA-N 0 2 182.223 1.371 10 0 ADAELN O=c1[nH]nc(-c2ccnc(Cl)c2)o1 257839411 573646766 /nfs/dbraw/zinc/64/67/66/573646766.db2.gz LQHWFKPGLYAAPT-UHFFFAOYSA-N 0 2 197.581 1.078 10 0 ADAELN CC(C)(C)n1[nH]c2c(c1=O)CCOC2 257840847 573648056 /nfs/dbraw/zinc/64/80/56/573648056.db2.gz MDIQEQMJMICXFS-UHFFFAOYSA-N 0 2 196.250 1.416 10 0 ADAELN C[C@@H]1C[C@](C)(O)NC(=S)S1 238465701 573648164 /nfs/dbraw/zinc/64/81/64/573648164.db2.gz CFACVGGUXZOFGH-XINAWCOVSA-N 0 2 177.294 1.095 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)CCSC2 257840423 573648416 /nfs/dbraw/zinc/64/84/16/573648416.db2.gz JTUSQSIBUDRUJK-UHFFFAOYSA-N 0 2 198.291 1.959 10 0 ADAELN Cc1cc(=O)c(C(F)F)c(C=O)[nH]1 238466244 573648479 /nfs/dbraw/zinc/64/84/79/573648479.db2.gz NNATWUQBRMKQQA-UHFFFAOYSA-N 0 2 187.145 1.846 10 0 ADAELN O=C([O-])c1[nH]cc([C@@H]2CCCOC2)[nH+]1 257840675 573649714 /nfs/dbraw/zinc/64/97/14/573649714.db2.gz BOLTZYNLCULFIC-ZCFIWIBFSA-N 0 2 196.206 1.002 10 0 ADAELN Cc1cc(O)c(C(F)F)nc1C=O 238466735 573650091 /nfs/dbraw/zinc/65/00/91/573650091.db2.gz MIEFCBQFZDVFED-UHFFFAOYSA-N 0 2 187.145 1.846 10 0 ADAELN C[C@@H](O)[C@H](O)c1ccc(S)cc1 238465741 573650269 /nfs/dbraw/zinc/65/02/69/573650269.db2.gz PDVDZQJWFPYXSE-MUWHJKNJSA-N 0 2 184.260 1.390 10 0 ADAELN C[C@@H]1C[C@H]1c1[nH]cc(C(=O)[O-])[nH+]1 83810306 573654068 /nfs/dbraw/zinc/65/40/68/573654068.db2.gz WMCQLGPXHGFFRD-RFZPGFLSSA-N 0 2 166.180 1.231 10 0 ADAELN O=C([O-])/C=C/c1ccc2[nH+]ccn2c1 107832543 573660733 /nfs/dbraw/zinc/66/07/33/573660733.db2.gz MADAZDDMWPZFNW-DUXPYHPUSA-N 0 2 188.186 1.432 10 0 ADAELN CO[C@@H](O)/C=C\c1ccccc1S 393546540 573661781 /nfs/dbraw/zinc/66/17/81/573661781.db2.gz LFOLUWSGMPMXLN-JYESYGNLSA-N 0 2 196.271 1.953 10 0 ADAELN CN(C)c1ccc(/C=C/C(=O)[O-])c[nH+]1 83823331 573666575 /nfs/dbraw/zinc/66/65/75/573666575.db2.gz WVZPNJIUXRCLRT-GQCTYLIASA-N 0 2 192.218 1.245 10 0 ADAELN CCc1[nH]c(C(=O)[O-])[nH+]c1CC(C)C 257845842 573669600 /nfs/dbraw/zinc/66/96/00/573669600.db2.gz NPWLMYVFMIZXMN-UHFFFAOYSA-N 0 2 196.250 1.869 10 0 ADAELN CCc1[nH+]c(C(=O)[O-])[nH]c1CC(C)C 257845842 573669606 /nfs/dbraw/zinc/66/96/06/573669606.db2.gz NPWLMYVFMIZXMN-UHFFFAOYSA-N 0 2 196.250 1.869 10 0 ADAELN OCc1cc(Cl)c(O)c(F)c1F 258075608 573670394 /nfs/dbraw/zinc/67/03/94/573670394.db2.gz MNHFEPCKLYBGDX-UHFFFAOYSA-N 0 2 194.564 1.816 10 0 ADAELN CN(C/C=C/C(=O)[O-])c1cccc[nH+]1 258869328 573671054 /nfs/dbraw/zinc/67/10/54/573671054.db2.gz HSPMTLMHBBUPDO-GQCTYLIASA-N 0 2 192.218 1.159 10 0 ADAELN Cc1cc(O)c(C)c2[nH]nnc12 238468409 573675130 /nfs/dbraw/zinc/67/51/30/573675130.db2.gz SDUHBPAJKXYLIG-UHFFFAOYSA-N 0 2 163.180 1.280 10 0 ADAELN CC(C)(C)n1cc[nH+]c1/C=C\C(=O)[O-] 308414718 573676896 /nfs/dbraw/zinc/67/68/96/573676896.db2.gz LOLVBNLTZHCMSY-PLNGDYQASA-N 0 2 194.234 1.736 10 0 ADAELN Nc1ccc(S/C=C/C(=O)[O-])c[nH+]1 86896932 573680641 /nfs/dbraw/zinc/68/06/41/573680641.db2.gz WNXRCOUMFAGHRR-ONEGZZNKSA-N 0 2 196.231 1.354 10 0 ADAELN COc1cc[nH+]cc1CCC(=O)[O-] 214936974 573689456 /nfs/dbraw/zinc/68/94/56/573689456.db2.gz MFVWUQGKUKKNFB-UHFFFAOYSA-N 0 2 181.191 1.107 10 0 ADAELN CCn1[nH]c(C(C)C)c(CO)c1=O 258087844 573693801 /nfs/dbraw/zinc/69/38/01/573693801.db2.gz XBZFMESDUIIIFI-UHFFFAOYSA-N 0 2 184.239 1.224 10 0 ADAELN CCc1c[nH]c(C[C@@H](C)C(=O)[O-])[nH+]1 259166725 573699220 /nfs/dbraw/zinc/69/92/20/573699220.db2.gz UXKFITFROCXWOI-ZCFIWIBFSA-N 0 2 182.223 1.235 10 0 ADAELN CCc1c[nH]c(C[C@H](C)C(=O)[O-])[nH+]1 259166723 573699408 /nfs/dbraw/zinc/69/94/08/573699408.db2.gz UXKFITFROCXWOI-LURJTMIESA-N 0 2 182.223 1.235 10 0 ADAELN CCc1c[nH]c([C@@H]2C[C@H]2C(=O)[O-])[nH+]1 259171654 573699600 /nfs/dbraw/zinc/69/96/00/573699600.db2.gz VHZWQAHLFVWMKR-RNFRBKRXSA-N 0 2 180.207 1.160 10 0 ADAELN CCOCc1[nH+]cc(C(=O)[O-])n1CC 257848575 573699754 /nfs/dbraw/zinc/69/97/54/573699754.db2.gz BBEKWVMVUUCSSN-UHFFFAOYSA-N 0 2 198.222 1.138 10 0 ADAELN CCc1c[nH]c([C@H]2C[C@H]2C(=O)[O-])[nH+]1 259171651 573700338 /nfs/dbraw/zinc/70/03/38/573700338.db2.gz VHZWQAHLFVWMKR-NKWVEPMBSA-N 0 2 180.207 1.160 10 0 ADAELN CCc1c[nH]c(C=CC(=O)[O-])[nH+]1 259171489 573701851 /nfs/dbraw/zinc/70/18/51/573701851.db2.gz VFQSKEJOCDCJFL-ONEGZZNKSA-N 0 2 166.180 1.070 10 0 ADAELN CCc1[nH+]cc([C@H](C)[NH3+])n1CC 108252713 573703292 /nfs/dbraw/zinc/70/32/92/573703292.db2.gz UZKNCENVMHRFOM-ZETCQYMHSA-N 0 2 167.256 1.485 10 0 ADAELN CCn1c([C@@H](C)[NH3+])c[nH+]c1C 108252690 573703397 /nfs/dbraw/zinc/70/33/97/573703397.db2.gz NEUZASPWODTASZ-ZCFIWIBFSA-N 0 2 153.229 1.231 10 0 ADAELN CCc1[nH]c2c([nH+]1)[C@H](C(=O)[O-])CC2 108251242 573704823 /nfs/dbraw/zinc/70/48/23/573704823.db2.gz OGRCESHXAZFPDK-RXMQYKEDSA-N 0 2 180.207 1.087 10 0 ADAELN CCc1[nH]c2c([nH+]1)CC[C@H]2C(=O)[O-] 108251242 573704828 /nfs/dbraw/zinc/70/48/28/573704828.db2.gz OGRCESHXAZFPDK-RXMQYKEDSA-N 0 2 180.207 1.087 10 0 ADAELN CCn1c([C@@H](C)[NH3+])c[nH+]c1C1CC1 108252946 573705066 /nfs/dbraw/zinc/70/50/66/573705066.db2.gz JRWMEUQQFNVYTC-SSDOTTSWSA-N 0 2 179.267 1.800 10 0 ADAELN CCCc1[nH]c2c([nH+]1)[C@@H](C(=O)[O-])CC2 108251257 573705246 /nfs/dbraw/zinc/70/52/46/573705246.db2.gz VCJRCQCHUHZKES-LURJTMIESA-N 0 2 194.234 1.477 10 0 ADAELN CCCc1[nH]c2c([nH+]1)CC[C@@H]2C(=O)[O-] 108251257 573705250 /nfs/dbraw/zinc/70/52/50/573705250.db2.gz VCJRCQCHUHZKES-LURJTMIESA-N 0 2 194.234 1.477 10 0 ADAELN CCc1[nH]c2c([nH+]1)[C@@H](C(=O)[O-])CCC2 108251493 573705359 /nfs/dbraw/zinc/70/53/59/573705359.db2.gz YHSYFKCBSZXAMV-LURJTMIESA-N 0 2 194.234 1.477 10 0 ADAELN CCc1[nH]c2c([nH+]1)[C@@H](C(=O)[O-])CC2 108251245 573705435 /nfs/dbraw/zinc/70/54/35/573705435.db2.gz OGRCESHXAZFPDK-YFKPBYRVSA-N 0 2 180.207 1.087 10 0 ADAELN CCc1[nH]c2c([nH+]1)CC[C@@H]2C(=O)[O-] 108251245 573705438 /nfs/dbraw/zinc/70/54/38/573705438.db2.gz OGRCESHXAZFPDK-YFKPBYRVSA-N 0 2 180.207 1.087 10 0 ADAELN Cn1cc(C(=O)[O-])[nH+]c1C1CCC1 108266537 573708093 /nfs/dbraw/zinc/70/80/93/573708093.db2.gz NYOVFIQMRBAHPQ-UHFFFAOYSA-N 0 2 180.207 1.386 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])cn1C(C)C 108265194 573709778 /nfs/dbraw/zinc/70/97/78/573709778.db2.gz PGEDTCJLCVPIAQ-UHFFFAOYSA-N 0 2 168.196 1.471 10 0 ADAELN Cc1csc2c(C(=O)[O-])[nH+]cn12 108266984 573708312 /nfs/dbraw/zinc/70/83/12/573708312.db2.gz LDJMEOURFCONOK-UHFFFAOYSA-N 0 2 182.204 1.402 10 0 ADAELN Cn1cc(C(=O)[O-])[nH+]c1C(C)(C)C 108267001 573708512 /nfs/dbraw/zinc/70/85/12/573708512.db2.gz VTAHJHPSAQHUPL-UHFFFAOYSA-N 0 2 182.223 1.416 10 0 ADAELN Cc1ccc2[nH]c[nH+]c2c1C(=O)[O-] 108265866 573709966 /nfs/dbraw/zinc/70/99/66/573709966.db2.gz OZKZXCCYHIVIFM-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cc1ccc2[nH+]c[nH]c2c1C(=O)[O-] 108265866 573709971 /nfs/dbraw/zinc/70/99/71/573709971.db2.gz OZKZXCCYHIVIFM-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN O=C([O-])c1cn2ccc(CF)cc2[nH+]1 108276144 573715744 /nfs/dbraw/zinc/71/57/44/573715744.db2.gz QASMZTHJBUWIST-UHFFFAOYSA-N 0 2 194.165 1.502 10 0 ADAELN CC(C)n1[nH]c2cccc(=O)c-2c1O 257855017 573715818 /nfs/dbraw/zinc/71/58/18/573715818.db2.gz PTEGZAAONCFRER-UHFFFAOYSA-N 0 2 192.218 1.616 10 0 ADAELN CC(C)n1[nH]c2cccc(O)c2c1=O 257855017 573715825 /nfs/dbraw/zinc/71/58/25/573715825.db2.gz PTEGZAAONCFRER-UHFFFAOYSA-N 0 2 192.218 1.616 10 0 ADAELN Cc1cc(O)c2c(c1)C(=O)CO2 238492506 573715897 /nfs/dbraw/zinc/71/58/97/573715897.db2.gz DPHNVNFUYKOJGF-UHFFFAOYSA-N 0 2 164.160 1.276 10 0 ADAELN O=C1CNC(Cc2cccnc2)=N1 236575206 573717742 /nfs/dbraw/zinc/71/77/42/573717742.db2.gz NMPMIMXHOWIOEF-UHFFFAOYSA-N 0 2 175.191 1.101 10 0 ADAELN Cc1[nH]c2ccc(C(=O)[S-])cc2[nH+]1 259172906 573717121 /nfs/dbraw/zinc/71/71/21/573717121.db2.gz MOAYBBWYCWITOK-UHFFFAOYSA-N 0 2 192.243 1.941 10 0 ADAELN O=C1CNC(c2cccs2)=N1 236576141 573717138 /nfs/dbraw/zinc/71/71/38/573717138.db2.gz LXZGIYPRVXNGHP-UHFFFAOYSA-N 0 2 166.205 1.844 10 0 ADAELN Cc1cccc(N2CC(=O)C=N2)c1 257854734 573717159 /nfs/dbraw/zinc/71/71/59/573717159.db2.gz AKEBAFGAUUGTTP-UHFFFAOYSA-N 0 2 174.203 1.886 10 0 ADAELN Cc1cccc(-n2cc(O)cn2)c1 257854734 573717162 /nfs/dbraw/zinc/71/71/62/573717162.db2.gz AKEBAFGAUUGTTP-UHFFFAOYSA-N 0 2 174.203 1.886 10 0 ADAELN O=C1CNC(c2cncs2)=N1 236576305 573717323 /nfs/dbraw/zinc/71/73/23/573717323.db2.gz XBDHAFLLWKOXIV-UHFFFAOYSA-N 0 2 167.193 1.239 10 0 ADAELN O=C1CNC(Cc2ccccc2F)=N1 236575164 573717831 /nfs/dbraw/zinc/71/78/31/573717831.db2.gz FVSFRJMZHUOCJC-UHFFFAOYSA-N 0 2 192.193 1.845 10 0 ADAELN Cc1ccc(F)c2c[nH+]c(C(=O)[O-])n12 238494903 573718392 /nfs/dbraw/zinc/71/83/92/573718392.db2.gz FOGDKYNYJJUGSY-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN O=C1CNC(c2ccc(F)cc2)=N1 236575869 573718664 /nfs/dbraw/zinc/71/86/64/573718664.db2.gz YUPIYYYPPOXQGR-UHFFFAOYSA-N 0 2 178.166 1.921 10 0 ADAELN C[C@H]1[NH2+]CC[C@@H]2CCCC[N@@H+]21 238494820 573718669 /nfs/dbraw/zinc/71/86/69/573718669.db2.gz CALBXQZBTPPTRJ-IUCAKERBSA-N 0 2 154.257 1.180 10 0 ADAELN Cc1ccc(F)c2cc(O)c(=O)[nH]c12 238494814 573719845 /nfs/dbraw/zinc/71/98/45/573719845.db2.gz GBUQDUZOWVOCFQ-UHFFFAOYSA-N 0 2 193.177 1.681 10 0 ADAELN C[C@H]1[NH2+]CC[C@H]2CCCC[N@H+]12 238494902 573720182 /nfs/dbraw/zinc/72/01/82/573720182.db2.gz CALBXQZBTPPTRJ-DTWKUNHWSA-N 0 2 154.257 1.180 10 0 ADAELN O=C1CNC(Cc2cccc(F)c2)=N1 236575120 573720185 /nfs/dbraw/zinc/72/01/85/573720185.db2.gz OQRTUWCSCKUXMQ-UHFFFAOYSA-N 0 2 192.193 1.845 10 0 ADAELN O=C1CNC(Cc2cccs2)=N1 236575224 573720225 /nfs/dbraw/zinc/72/02/25/573720225.db2.gz PQKKMTWVHPRMHP-UHFFFAOYSA-N 0 2 180.232 1.768 10 0 ADAELN O=C1CNC(C[C@H]2CCCCO2)=N1 236574843 573720409 /nfs/dbraw/zinc/72/04/09/573720409.db2.gz HCYRPGOEQCFKGE-SSDOTTSWSA-N 0 2 182.223 1.227 10 0 ADAELN O=C1CNC(c2ccc(F)cn2)=N1 236575902 573720709 /nfs/dbraw/zinc/72/07/09/573720709.db2.gz RUYMOUHTHUIXFS-UHFFFAOYSA-N 0 2 179.154 1.316 10 0 ADAELN Cc1[nH+]cccc1[C@@H]1CC[NH2+]C[C@H]1F 238495102 573721908 /nfs/dbraw/zinc/72/19/08/573721908.db2.gz CQGOVERBNWBMTJ-WDEREUQCSA-N 0 2 194.253 1.805 10 0 ADAELN FC(F)(F)CCc1nc(=S)o[nH]1 86981014 573722416 /nfs/dbraw/zinc/72/24/16/573722416.db2.gz VQZZHOGGQMHQPP-UHFFFAOYSA-N 0 2 198.169 1.853 10 0 ADAELN COC(=O)C=C(O)c1csc(C)c1 381661546 573722937 /nfs/dbraw/zinc/72/29/37/573722937.db2.gz AMXDHEZVLZREFN-UHFFFAOYSA-N 0 2 198.243 1.802 10 0 ADAELN Cc1c(F)ccn2cc(C(=O)[O-])[nH+]c12 238495768 573724607 /nfs/dbraw/zinc/72/46/07/573724607.db2.gz WVKABVRXEAVDLQ-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN CC(C)n1cc(C(=O)[O-])[nH+]c1N(C)C 257851554 573729754 /nfs/dbraw/zinc/72/97/54/573729754.db2.gz BVPCMRYVSRASBK-UHFFFAOYSA-N 0 2 197.238 1.228 10 0 ADAELN O=Cc1oc2ccccc2c1O 108284967 573730185 /nfs/dbraw/zinc/73/01/85/573730185.db2.gz AZLDNBOZLZHZLS-UHFFFAOYSA-N 0 2 162.144 1.951 10 0 ADAELN Cc1[nH]c(C(=O)[O-])[nH+]c1C1CC1 238489451 573733464 /nfs/dbraw/zinc/73/34/64/573733464.db2.gz KGYKGKOVDTZHPX-UHFFFAOYSA-N 0 2 166.180 1.294 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])[nH]c1C1CC1 238489451 573733470 /nfs/dbraw/zinc/73/34/70/573733470.db2.gz KGYKGKOVDTZHPX-UHFFFAOYSA-N 0 2 166.180 1.294 10 0 ADAELN O=C([O-])C=Cc1[nH]cc(C2CCC2)[nH+]1 259173735 573736767 /nfs/dbraw/zinc/73/67/67/573736767.db2.gz VKYADOAEBQJBED-SNAWJCMRSA-N 0 2 192.218 1.775 10 0 ADAELN O=Cc1c(O)cc(F)c(F)c1F 75926715 573737423 /nfs/dbraw/zinc/73/74/23/573737423.db2.gz YADYKKKPISEDBZ-UHFFFAOYSA-N 0 2 176.093 1.622 10 0 ADAELN CC1=NN(c2nccs2)C(=S)C1 124987821 573739992 /nfs/dbraw/zinc/73/99/92/573739992.db2.gz FBBXBPZFWOIYSK-UHFFFAOYSA-N 0 2 197.288 1.926 10 0 ADAELN O=C1C=C2c3ccccc3NC[C@@H]2O1 143282052 573740835 /nfs/dbraw/zinc/74/08/35/573740835.db2.gz OMVKTWNJILQALN-JTQLQIEISA-N 0 2 187.198 1.421 10 0 ADAELN O=C1C=C2c3ccccc3NCC2O1 143282052 573740841 /nfs/dbraw/zinc/74/08/41/573740841.db2.gz OMVKTWNJILQALN-JTQLQIEISA-N 0 2 187.198 1.421 10 0 ADAELN O=C1C=C2c3ccccc3NC[C@H]2O1 143281852 573741393 /nfs/dbraw/zinc/74/13/93/573741393.db2.gz OMVKTWNJILQALN-SNVBAGLBSA-N 0 2 187.198 1.421 10 0 ADAELN O=C1C=C2c3ccccc3NCC2O1 143281852 573741402 /nfs/dbraw/zinc/74/14/02/573741402.db2.gz OMVKTWNJILQALN-SNVBAGLBSA-N 0 2 187.198 1.421 10 0 ADAELN CC(C)c1[nH]n(C(C)C)c(=O)c1CO 257861196 573743612 /nfs/dbraw/zinc/74/36/12/573743612.db2.gz BMWYSZHZMRUZKM-UHFFFAOYSA-N 0 2 198.266 1.785 10 0 ADAELN O=C1C=NN(Cc2cccs2)C1 258115056 573743803 /nfs/dbraw/zinc/74/38/03/573743803.db2.gz ZAWUSDAKKNFDEX-UHFFFAOYSA-N 0 2 180.232 1.699 10 0 ADAELN O=C([O-])[C@H]1C[C@@H]1CNc1cccc[nH+]1 258900922 573744232 /nfs/dbraw/zinc/74/42/32/573744232.db2.gz OCLJVORZVDUJBI-SFYZADRCSA-N 0 2 192.218 1.214 10 0 ADAELN O=C([O-])[C@H]1C[C@H]1CNc1cccc[nH+]1 258900923 573746604 /nfs/dbraw/zinc/74/66/04/573746604.db2.gz OCLJVORZVDUJBI-YUMQZZPRSA-N 0 2 192.218 1.214 10 0 ADAELN Cc1cc(C)c2c([O-])cc(=O)[nH]c2[nH+]1 238497930 573748889 /nfs/dbraw/zinc/74/88/89/573748889.db2.gz RQAROQHYJPBEFZ-UHFFFAOYSA-N 0 2 190.202 1.246 10 0 ADAELN C[S@@](=O)c1cc(F)c(O)cc1F 238498509 573752846 /nfs/dbraw/zinc/75/28/46/573752846.db2.gz QXKOAOKCUDBGGG-GFCCVEGCSA-N 0 2 192.186 1.408 10 0 ADAELN Cc1cc(C)c(CC[NH2+]C[NH3+])c(C)c1 258914998 573759503 /nfs/dbraw/zinc/75/95/03/573759503.db2.gz PSNISQGBHVPQQD-UHFFFAOYSA-N 0 2 192.306 1.660 10 0 ADAELN C[S@](=O)c1cc(F)c(O)cc1F 238506575 573759588 /nfs/dbraw/zinc/75/95/88/573759588.db2.gz QXKOAOKCUDBGGG-LBPRGKRZSA-N 0 2 192.186 1.408 10 0 ADAELN CCn1cc[nH+]c1NCc1c[nH+]c[nH]1 84081356 573761127 /nfs/dbraw/zinc/76/11/27/573761127.db2.gz BETZTFZYWKBBET-UHFFFAOYSA-N 0 2 191.238 1.238 10 0 ADAELN Cc1[nH]c2c([nH+]1)C[C@@H](CC(=O)[O-])CC2 76089212 573764445 /nfs/dbraw/zinc/76/44/45/573764445.db2.gz GDCVDIMGFKMUSI-ZETCQYMHSA-N 0 2 194.234 1.298 10 0 ADAELN COc1cc(C(=O)[O-])cc2[nH+]ccn12 257871366 573766553 /nfs/dbraw/zinc/76/65/53/573766553.db2.gz TUFHPJXPGFDTQY-UHFFFAOYSA-N 0 2 192.174 1.041 10 0 ADAELN CC(C)OCc1[nH]cc(C(=O)[O-])[nH+]1 257871022 573766599 /nfs/dbraw/zinc/76/65/99/573766599.db2.gz IBMIGPUZBDVDFO-UHFFFAOYSA-N 0 2 184.195 1.033 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])cn1C1CCC1 238509108 573767066 /nfs/dbraw/zinc/76/70/66/573767066.db2.gz HHEDHKMSRACUBS-UHFFFAOYSA-N 0 2 180.207 1.615 10 0 ADAELN C[C@H](C(=O)[O-])c1[nH]c2c([nH+]1)CCCC2 76121595 573779419 /nfs/dbraw/zinc/77/94/19/573779419.db2.gz YYSWQQUANDJTMG-LURJTMIESA-N 0 2 194.234 1.477 10 0 ADAELN Cc1cc2ccoc2c(C(=O)[O-])[nH+]1 238513716 573780311 /nfs/dbraw/zinc/78/03/11/573780311.db2.gz MSRLJLRLYCWEIE-UHFFFAOYSA-N 0 2 177.159 1.834 10 0 ADAELN Cc1cccn2c(=O)[nH]c(=S)nc12 238503740 573784636 /nfs/dbraw/zinc/78/46/36/573784636.db2.gz DLWJAURFYZSHQA-UHFFFAOYSA-N 0 2 193.231 1.061 10 0 ADAELN Cc1cc(S)cc(N)c1O 238504345 573784935 /nfs/dbraw/zinc/78/49/35/573784935.db2.gz MFJUNJAOVCMIIW-UHFFFAOYSA-N 0 2 155.222 1.572 10 0 ADAELN Cc1[nH]c(C(F)F)cc(=O)c1C=O 238504241 573785545 /nfs/dbraw/zinc/78/55/45/573785545.db2.gz FPULMTACDFAQAC-UHFFFAOYSA-N 0 2 187.145 1.846 10 0 ADAELN CCc1c[nH]c(C(C)(C)C(=O)[O-])[nH+]1 259189835 573789525 /nfs/dbraw/zinc/78/95/25/573789525.db2.gz WWMLPJVNMBVFHU-UHFFFAOYSA-N 0 2 182.223 1.334 10 0 ADAELN O=CC1OC=CC1=S 81140893 573789548 /nfs/dbraw/zinc/78/95/48/573789548.db2.gz GXYTVESNLKXDNK-UHFFFAOYSA-N 0 2 128.152 1.381 10 0 ADAELN C/C(=C/C[NH2+]N1CCCCC1)C(=O)[O-] 308433362 573789314 /nfs/dbraw/zinc/78/93/14/573789314.db2.gz HUKPTERJXAITSP-UITAMQMPSA-N 0 2 198.266 1.008 10 0 ADAELN Cn1ccc2c1C(=O)CS2 238518126 573790503 /nfs/dbraw/zinc/79/05/03/573790503.db2.gz QFXBTZQYKKSKHC-UHFFFAOYSA-N 0 2 153.206 1.314 10 0 ADAELN Cn1ccc2scc(O)c21 238518126 573790509 /nfs/dbraw/zinc/79/05/09/573790509.db2.gz QFXBTZQYKKSKHC-UHFFFAOYSA-N 0 2 153.206 1.314 10 0 ADAELN CCCc1c[nH]c(C2(C(=O)[O-])CC2)[nH+]1 259189675 573790631 /nfs/dbraw/zinc/79/06/31/573790631.db2.gz WTCNYIOQXNLYHJ-UHFFFAOYSA-N 0 2 194.234 1.478 10 0 ADAELN CCc1[nH+]c(C2(C(=O)[O-])CC2)[nH]c1C 258514908 573793278 /nfs/dbraw/zinc/79/32/78/573793278.db2.gz GNUPFLKKYVLHSW-UHFFFAOYSA-N 0 2 194.234 1.397 10 0 ADAELN CCc1[nH]c(C2(C(=O)[O-])CC2)[nH+]c1C 258514908 573793283 /nfs/dbraw/zinc/79/32/83/573793283.db2.gz GNUPFLKKYVLHSW-UHFFFAOYSA-N 0 2 194.234 1.397 10 0 ADAELN O=c1cc(C2CC2)nc2cc[nH]n12 100311934 573793161 /nfs/dbraw/zinc/79/31/61/573793161.db2.gz PVQMVQHJROGQKE-UHFFFAOYSA-N 0 2 175.191 1.312 10 0 ADAELN Cc1c[nH]c(C(C)(C)CC(=O)[O-])[nH+]1 259192550 573798048 /nfs/dbraw/zinc/79/80/48/573798048.db2.gz WYDGOGDNFQGQBZ-UHFFFAOYSA-N 0 2 182.223 1.470 10 0 ADAELN Cc1nc(C=O)cc(C(F)F)c1O 238514931 573800515 /nfs/dbraw/zinc/80/05/15/573800515.db2.gz OYVYXCQQYRLSAY-UHFFFAOYSA-N 0 2 187.145 1.846 10 0 ADAELN CC(C)C[C@H]([NH2+]CC(F)F)C(=O)[O-] 43443501 573805531 /nfs/dbraw/zinc/80/55/31/573805531.db2.gz SYGOLPNUBXSJCW-LURJTMIESA-N 0 2 195.209 1.340 10 0 ADAELN O=C([O-])c1c[nH]c(N2CCCCC2)[nH+]1 257882624 573811290 /nfs/dbraw/zinc/81/12/90/573811290.db2.gz KLONHLFKTWCITH-UHFFFAOYSA-N 0 2 195.222 1.098 10 0 ADAELN Cn1c[nH+]c2cc(C(=O)[O-])c(F)cc21 238528557 573811088 /nfs/dbraw/zinc/81/10/88/573811088.db2.gz HGBFLAAOKXSRRV-UHFFFAOYSA-N 0 2 194.165 1.411 10 0 ADAELN C=Cc1c[nH+]cc(C(=O)[O-])c1C 209744287 573811149 /nfs/dbraw/zinc/81/11/49/573811149.db2.gz BZCVJCUTXGGKCF-UHFFFAOYSA-N 0 2 163.176 1.731 10 0 ADAELN CC(C)(C)c1nc(N)c(C(=O)[O-])c[nH+]1 125159853 573811383 /nfs/dbraw/zinc/81/13/83/573811383.db2.gz URQRPEQPRCPBFQ-UHFFFAOYSA-N 0 2 195.222 1.055 10 0 ADAELN Cc1ccc([NH2+]O)cc1C(=O)[O-] 238521913 573813680 /nfs/dbraw/zinc/81/36/80/573813680.db2.gz PLRUOCKKLWAITN-UHFFFAOYSA-N 0 2 167.164 1.494 10 0 ADAELN Cc1cc(C(=O)[O-])c[nH+]c1C1CC1 238530554 573813176 /nfs/dbraw/zinc/81/31/76/573813176.db2.gz PZOIWHKNYXKVHC-UHFFFAOYSA-N 0 2 177.203 1.966 10 0 ADAELN Cn1cc[nH+]c1[C@H]1[C@@H](C(=O)[O-])C1(C)C 238522454 573813731 /nfs/dbraw/zinc/81/37/31/573813731.db2.gz PCGNBQGLTOLCMD-RQJHMYQMSA-N 0 2 194.234 1.244 10 0 ADAELN CCc1c[nH]c([C@H](C(=O)[O-])C(C)C)[nH+]1 259200897 573815282 /nfs/dbraw/zinc/81/52/82/573815282.db2.gz XMVMZHQYBJIJHQ-MRVPVSSYSA-N 0 2 196.250 1.796 10 0 ADAELN CCn1[nH]c2cccc(=O)c-2c1O 257881129 573816006 /nfs/dbraw/zinc/81/60/06/573816006.db2.gz LYZPPDBRZUJJEG-UHFFFAOYSA-N 0 2 178.191 1.055 10 0 ADAELN CCn1[nH]c2cccc(O)c2c1=O 257881129 573816012 /nfs/dbraw/zinc/81/60/12/573816012.db2.gz LYZPPDBRZUJJEG-UHFFFAOYSA-N 0 2 178.191 1.055 10 0 ADAELN Cn1cc[nH+]c1[C@@H]1[C@@H](C(=O)[O-])C1(C)C 238521752 573816561 /nfs/dbraw/zinc/81/65/61/573816561.db2.gz PCGNBQGLTOLCMD-BQBZGAKWSA-N 0 2 194.234 1.244 10 0 ADAELN CCn1[nH]c(=O)c2c(F)cccc21 257881126 573816945 /nfs/dbraw/zinc/81/69/45/573816945.db2.gz LYYHNRDBDJUCKF-UHFFFAOYSA-N 0 2 180.182 1.489 10 0 ADAELN COC(=O)c1cc(S)cc(C)c1N 87185637 573817222 /nfs/dbraw/zinc/81/72/22/573817222.db2.gz BSIRAQUVVJCTCI-UHFFFAOYSA-N 0 2 197.259 1.653 10 0 ADAELN Cn1cc[nH+]c1[C@H]1[C@H](C(=O)[O-])C1(C)C 238522477 573817258 /nfs/dbraw/zinc/81/72/58/573817258.db2.gz PCGNBQGLTOLCMD-RNFRBKRXSA-N 0 2 194.234 1.244 10 0 ADAELN CC(C)(C)c1coc([C@@H]([NH3+])C(=O)[O-])n1 258147293 573818083 /nfs/dbraw/zinc/81/80/83/573818083.db2.gz RQVFLZVRKBXOHU-ZCFIWIBFSA-N 0 2 198.222 1.057 10 0 ADAELN CCc1[nH][nH]c(=O)c1Br 87204997 573828320 /nfs/dbraw/zinc/82/83/20/573828320.db2.gz UKANFFJIJOZHNF-UHFFFAOYSA-N 0 2 191.028 1.440 10 0 ADAELN COc1cc[nH+]c(C(C)(C)C(=O)[O-])c1 259205424 573828587 /nfs/dbraw/zinc/82/85/87/573828587.db2.gz JHQFTVFDOKBMSD-UHFFFAOYSA-N 0 2 195.218 1.452 10 0 ADAELN Oc1coc2ccc(Cl)nc12 238532284 573836785 /nfs/dbraw/zinc/83/67/85/573836785.db2.gz XLRHNOAONHXZJZ-UHFFFAOYSA-N 0 2 169.567 1.310 10 0 ADAELN Cc1nccc(-c2nc(=S)o[nH]2)n1 125230882 573838152 /nfs/dbraw/zinc/83/81/52/573838152.db2.gz PUEWWCRVVXYCBG-UHFFFAOYSA-N 0 2 194.219 1.124 10 0 ADAELN C[C@]1(c2nc(=S)o[nH]2)CCCO1 87229341 573839807 /nfs/dbraw/zinc/83/98/07/573839807.db2.gz GDHRHRRMBNJQDA-SSDOTTSWSA-N 0 2 186.236 1.384 10 0 ADAELN C/C(=C\c1c[nH+]cn1C(C)C)C(=O)[O-] 211838121 573840866 /nfs/dbraw/zinc/84/08/66/573840866.db2.gz BXYZYVLPEPWFOP-XBXARRHUSA-N 0 2 194.234 1.952 10 0 ADAELN Cc1c(O)c(Cl)c(C)c2n[nH]nc12 238534851 573841162 /nfs/dbraw/zinc/84/11/62/573841162.db2.gz SNDBDTFUBHKZKU-UHFFFAOYSA-N 0 2 197.625 1.934 10 0 ADAELN C[C@]1(c2n[nH]c(=S)o2)CCCO1 87230278 573841165 /nfs/dbraw/zinc/84/11/65/573841165.db2.gz WOJSKNKXKNJOGL-SSDOTTSWSA-N 0 2 186.236 1.384 10 0 ADAELN Cc1c(O)c(Cl)c(C)c2[nH]nnc12 238534851 573841169 /nfs/dbraw/zinc/84/11/69/573841169.db2.gz SNDBDTFUBHKZKU-UHFFFAOYSA-N 0 2 197.625 1.934 10 0 ADAELN Cc1c(C(F)F)[nH]c(C=O)cc1=O 238537462 573847933 /nfs/dbraw/zinc/84/79/33/573847933.db2.gz BYMDPLCKTYOUGS-UHFFFAOYSA-N 0 2 187.145 1.846 10 0 ADAELN Cc1ccn2c(C(=O)[O-])[nH+]cc2c1F 238539192 573851669 /nfs/dbraw/zinc/85/16/69/573851669.db2.gz AKSQLATXMGEMRZ-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN Cc1c(O)ccc(O)c1S 238539467 573851874 /nfs/dbraw/zinc/85/18/74/573851874.db2.gz VQLNLTUSSKNJJM-UHFFFAOYSA-N 0 2 156.206 1.695 10 0 ADAELN Cn1c(S)c(C=O)c2cccnc21 238539106 573853650 /nfs/dbraw/zinc/85/36/50/573853650.db2.gz STTAVGPTCYLNDD-UHFFFAOYSA-N 0 2 192.243 1.675 10 0 ADAELN CC(C)(C)[C@@]1(O)CSC(=S)N1 238165934 573854239 /nfs/dbraw/zinc/85/42/39/573854239.db2.gz YMLDIFZVCAKTBR-ZETCQYMHSA-N 0 2 191.321 1.342 10 0 ADAELN Cc1cc(C(=O)[O-])c2[nH]c[nH+]c2c1 238542206 573855860 /nfs/dbraw/zinc/85/58/60/573855860.db2.gz FLCUXHCHDAJZLA-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cc1cc(C(=O)[O-])c2[nH+]c[nH]c2c1 238542206 573855863 /nfs/dbraw/zinc/85/58/63/573855863.db2.gz FLCUXHCHDAJZLA-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cc1c(C)c([NH3+])c(C)c(C(=O)[O-])c1N 238542365 573855931 /nfs/dbraw/zinc/85/59/31/573855931.db2.gz QGJZIDHSAWIWBK-UHFFFAOYSA-N 0 2 194.234 1.474 10 0 ADAELN CC[NH+](CC)CC(F)(F)CC(=O)[O-] 257891730 573867440 /nfs/dbraw/zinc/86/74/40/573867440.db2.gz XFDTYTHBPZAYHB-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN CC(C)n1[nH]c2cc(=O)ccc-2c1O 257889643 573867666 /nfs/dbraw/zinc/86/76/66/573867666.db2.gz WVJBLGCGBQAFLL-UHFFFAOYSA-N 0 2 192.218 1.616 10 0 ADAELN Cc1cscc1-c1n[nH]c(=O)[nH]1 87289181 573868691 /nfs/dbraw/zinc/86/86/91/573868691.db2.gz QRHQOGAQCZIPHP-UHFFFAOYSA-N 0 2 181.220 1.135 10 0 ADAELN Cc1cc(C)c2c([nH+]1)C[C@@H](C(=O)[O-])C2 257889721 573870389 /nfs/dbraw/zinc/87/03/89/573870389.db2.gz WYEDLBMJIMCGHC-QMMMGPOBSA-N 0 2 191.230 1.498 10 0 ADAELN CC(C)[C@@H]([NH3+])[NH+]1CCCCC1 238163363 573873368 /nfs/dbraw/zinc/87/33/68/573873368.db2.gz PNXHMDNODSECAQ-VIFPVBQESA-N 0 2 156.273 1.413 10 0 ADAELN CCc1c[nH]c([C@@H](C)CC(=O)[O-])[nH+]1 259218645 573876485 /nfs/dbraw/zinc/87/64/85/573876485.db2.gz ZCLRUSIYJUDVSX-LURJTMIESA-N 0 2 182.223 1.550 10 0 ADAELN Cc1cn2cc(C(=O)[O-])[nH+]c2cc1F 238553955 573881237 /nfs/dbraw/zinc/88/12/37/573881237.db2.gz QFHRRHBORUONHV-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN Cc1[nH]c(C(=O)[O-])[nH+]c1C(C)C 238178303 573881292 /nfs/dbraw/zinc/88/12/92/573881292.db2.gz SGDMRQMUFZZNMM-UHFFFAOYSA-N 0 2 168.196 1.540 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])[nH]c1C(C)C 238178303 573881296 /nfs/dbraw/zinc/88/12/96/573881296.db2.gz SGDMRQMUFZZNMM-UHFFFAOYSA-N 0 2 168.196 1.540 10 0 ADAELN CC(C)Cc1nc(O)c(F)c(=O)[nH]1 238178628 573883176 /nfs/dbraw/zinc/88/31/76/573883176.db2.gz ZLALJQRDFGXNOI-UHFFFAOYSA-N 0 2 186.186 1.225 10 0 ADAELN CCC1=NN(CC(C)C)C(=O)C1 101836937 573886963 /nfs/dbraw/zinc/88/69/63/573886963.db2.gz RLLBUHYFQQUSNF-UHFFFAOYSA-N 0 2 168.240 1.641 10 0 ADAELN CCOC(=O)c1cc(=O)[nH]s1 257893688 573887967 /nfs/dbraw/zinc/88/79/67/573887967.db2.gz NWJKPQOTZBUBDO-UHFFFAOYSA-N 0 2 173.193 1.025 10 0 ADAELN O=Cc1n[nH]c2sccc12 76589310 573888327 /nfs/dbraw/zinc/88/83/27/573888327.db2.gz IOORRWBYMLRJKS-UHFFFAOYSA-N 0 2 152.178 1.437 10 0 ADAELN CCC1=NN(c2ccccn2)C(=O)C1 102206514 573892561 /nfs/dbraw/zinc/89/25/61/573892561.db2.gz LHGGMSMDJZYMAD-UHFFFAOYSA-N 0 2 189.218 1.535 10 0 ADAELN CCc1cc(=O)n(-c2ccccn2)[nH]1 102206514 573892567 /nfs/dbraw/zinc/89/25/67/573892567.db2.gz LHGGMSMDJZYMAD-UHFFFAOYSA-N 0 2 189.218 1.535 10 0 ADAELN CCCc1c[nH+]c(C(=O)[O-])[nH]1 258993260 573897637 /nfs/dbraw/zinc/89/76/37/573897637.db2.gz BESUFKSRAAKLGV-UHFFFAOYSA-N 0 2 154.169 1.060 10 0 ADAELN CCCc1c[nH]c(C(=O)[O-])[nH+]1 258993260 573897640 /nfs/dbraw/zinc/89/76/40/573897640.db2.gz BESUFKSRAAKLGV-UHFFFAOYSA-N 0 2 154.169 1.060 10 0 ADAELN Cn1[nH]c(=O)c2c(F)cccc21 258450263 573908166 /nfs/dbraw/zinc/90/81/66/573908166.db2.gz FXNJTVVHLONGHI-UHFFFAOYSA-N 0 2 166.155 1.006 10 0 ADAELN [NH3+][C@@H]1CCC[N@@H+]2CCC[C@H]2C1(F)F 257896921 573909360 /nfs/dbraw/zinc/90/93/60/573909360.db2.gz YBPIWLQNEGFHDE-SFYZADRCSA-N 0 2 190.237 1.207 10 0 ADAELN CCn1c[nH+]cc1/C=C/C(=O)[O-] 84818113 573917573 /nfs/dbraw/zinc/91/75/73/573917573.db2.gz QEGVOIPOHXTSDF-ONEGZZNKSA-N 0 2 166.180 1.001 10 0 ADAELN COc1cc2c(cc1C(=O)[O-])[NH2+]CC2 257898246 573919867 /nfs/dbraw/zinc/91/98/67/573919867.db2.gz YJZFKYLAXDAWMH-UHFFFAOYSA-N 0 2 193.202 1.361 10 0 ADAELN CCc1c[nH]c([C@H](CC)C(=O)[O-])[nH+]1 259011520 573925047 /nfs/dbraw/zinc/92/50/47/573925047.db2.gz DGMJQMXIEBCNRI-ZETCQYMHSA-N 0 2 182.223 1.550 10 0 ADAELN CCCc1c[nH]c([C@H](C)CC(=O)[O-])[nH+]1 259011345 573924882 /nfs/dbraw/zinc/92/48/82/573924882.db2.gz DCRVNEKRDVBONH-SSDOTTSWSA-N 0 2 196.250 1.940 10 0 ADAELN Oc1ccccc1Nc1nnns1 145096279 573924984 /nfs/dbraw/zinc/92/49/84/573924984.db2.gz QCAYRMDBPSXMHD-UHFFFAOYSA-N 0 2 194.219 1.382 10 0 ADAELN CC1=NN(c2ccccn2)C(=O)C1C 103260063 573926070 /nfs/dbraw/zinc/92/60/70/573926070.db2.gz IXVIXLGVKMWDAD-UHFFFAOYSA-N 0 2 189.218 1.590 10 0 ADAELN CCCc1c[nH]c([C@@H](C)CC(=O)[O-])[nH+]1 259011347 573927437 /nfs/dbraw/zinc/92/74/37/573927437.db2.gz DCRVNEKRDVBONH-ZETCQYMHSA-N 0 2 196.250 1.940 10 0 ADAELN CC(C)c1cc2[nH]ccc(=O)n2n1 238199979 573928375 /nfs/dbraw/zinc/92/83/75/573928375.db2.gz OTVVOVANDRQKPJ-UHFFFAOYSA-N 0 2 177.207 1.146 10 0 ADAELN CC(C)c1cc2nccc(=O)n2[nH]1 238199979 573928381 /nfs/dbraw/zinc/92/83/81/573928381.db2.gz OTVVOVANDRQKPJ-UHFFFAOYSA-N 0 2 177.207 1.146 10 0 ADAELN O=C1c2ccccc2OC1CO 110288923 573932819 /nfs/dbraw/zinc/93/28/19/573932819.db2.gz IQTOSVPPMCJYLE-UHFFFAOYSA-N 0 2 164.160 1.631 10 0 ADAELN CC1NC(c2cccnc2)=NC1=O 235837016 573942843 /nfs/dbraw/zinc/94/28/43/573942843.db2.gz RRANKTNWZMQAQD-UHFFFAOYSA-N 0 2 175.191 1.486 10 0 ADAELN CC1NC(c2ccncc2)=NC1=O 235837273 573944238 /nfs/dbraw/zinc/94/42/38/573944238.db2.gz IEYHHFUIDUELKP-UHFFFAOYSA-N 0 2 175.191 1.486 10 0 ADAELN CC1NC(C2CCOCC2)=NC1=O 235829152 573943939 /nfs/dbraw/zinc/94/39/39/573943939.db2.gz ZYEYALZAELVMJZ-UHFFFAOYSA-N 0 2 182.223 1.318 10 0 ADAELN CC1NC(C[C@H]2CCCO2)=NC1=O 235831236 573944051 /nfs/dbraw/zinc/94/40/51/573944051.db2.gz BJVMKVZCDWPLSR-SSDOTTSWSA-N 0 2 182.223 1.145 10 0 ADAELN CC1NC(Cc2ccccn2)=NC1=O 235832189 573945292 /nfs/dbraw/zinc/94/52/92/573945292.db2.gz IPXKRBFZDRKAPW-UHFFFAOYSA-N 0 2 189.218 1.410 10 0 ADAELN CC1(c2[nH]cc(C(=O)[O-])[nH+]2)CC1 87553898 573948326 /nfs/dbraw/zinc/94/83/26/573948326.db2.gz AOMWKYDSQJEEDJ-UHFFFAOYSA-N 0 2 166.180 1.159 10 0 ADAELN CC[C@@H](C)Oc1ccc[nH+]c1C(=O)[O-] 42394088 573948352 /nfs/dbraw/zinc/94/83/52/573948352.db2.gz GCSGZKDNPLLTIZ-SSDOTTSWSA-N 0 2 195.218 1.957 10 0 ADAELN CC1(c2nc(=S)o[nH]2)CC1 87554064 573948678 /nfs/dbraw/zinc/94/86/78/573948678.db2.gz NOHPBBMQWAHEAR-UHFFFAOYSA-N 0 2 156.210 1.410 10 0 ADAELN CC1NC([C@]2(C)CCCO2)=NC1=O 235834878 573948861 /nfs/dbraw/zinc/94/88/61/573948861.db2.gz KOPOEOPIUGPEQE-VIFPVBQESA-N 0 2 182.223 1.449 10 0 ADAELN CC1NC([C@@]2(C)CCCCO2)=NC1=O 235833834 573948927 /nfs/dbraw/zinc/94/89/27/573948927.db2.gz CTRSDEJDVOCXBZ-SNVBAGLBSA-N 0 2 196.250 1.839 10 0 ADAELN Oc1c[nH]nc1[C@H]1CCCCO1 258522787 573949760 /nfs/dbraw/zinc/94/97/60/573949760.db2.gz MLFKWAUJZFLQSR-SSDOTTSWSA-N 0 2 168.196 1.357 10 0 ADAELN CC1NC([C@]2(C)CCCCO2)=NC1=O 235834855 573949787 /nfs/dbraw/zinc/94/97/87/573949787.db2.gz CTRSDEJDVOCXBZ-JTQLQIEISA-N 0 2 196.250 1.839 10 0 ADAELN O=C1C=NN(c2cccc(O)c2)C1 257911189 573952827 /nfs/dbraw/zinc/95/28/27/573952827.db2.gz IWPBQDPEQPADOM-UHFFFAOYSA-N 0 2 176.175 1.284 10 0 ADAELN Oc1cccc(-n2cc(O)cn2)c1 257911189 573952830 /nfs/dbraw/zinc/95/28/30/573952830.db2.gz IWPBQDPEQPADOM-UHFFFAOYSA-N 0 2 176.175 1.284 10 0 ADAELN CC[C@H](C)[C@@H](C(=O)[O-])n1c[nH+]c(N)c1 74240117 573965274 /nfs/dbraw/zinc/96/52/74/573965274.db2.gz ZIMSCJQZLSFYIY-XPUUQOCRSA-N 0 2 197.238 1.137 10 0 ADAELN CC1=CC(=O)OC1Nc1ccccc1 238219040 573966805 /nfs/dbraw/zinc/96/68/05/573966805.db2.gz PCAAVLYNROOQDP-NSHDSACASA-N 0 2 189.214 1.928 10 0 ADAELN CC1=CC(=O)O[C@@H]1Nc1ccccc1 238219040 573966811 /nfs/dbraw/zinc/96/68/11/573966811.db2.gz PCAAVLYNROOQDP-NSHDSACASA-N 0 2 189.214 1.928 10 0 ADAELN C=CS(=O)(=O)Nc1nccs1 104391464 573971907 /nfs/dbraw/zinc/97/19/07/573971907.db2.gz YQEMXNFBAIIMLH-UHFFFAOYSA-N 0 2 190.249 1.028 10 0 ADAELN CCn1cc[nH+]c1/C=C/C=C\C(=O)[O-] 385332200 573975576 /nfs/dbraw/zinc/97/55/76/573975576.db2.gz KSEWCCPUMJXDMA-UZNMPDEFSA-N 0 2 192.218 1.557 10 0 ADAELN C[C@H](C(=O)[O-])[C@H](C)c1c[nH]c[nH+]1 81971409 573981006 /nfs/dbraw/zinc/98/10/06/573981006.db2.gz RUIYSSDEHOKSNY-WDSKDSINSA-N 0 2 168.196 1.234 10 0 ADAELN Cc1cccc(C(O)=C[S@@](C)=O)c1 81918970 573979449 /nfs/dbraw/zinc/97/94/49/573979449.db2.gz IGSQZRYTQGFKFR-ZDUSSCGKSA-N 0 2 196.271 1.556 10 0 ADAELN Cc1cccc(C(=O)C[S@@](C)=O)c1 81918970 573979454 /nfs/dbraw/zinc/97/94/54/573979454.db2.gz IGSQZRYTQGFKFR-ZDUSSCGKSA-N 0 2 196.271 1.556 10 0 ADAELN C[C@@H](C(=O)[O-])[C@@H](C)c1c[nH+]c[nH]1 81971405 573980987 /nfs/dbraw/zinc/98/09/87/573980987.db2.gz RUIYSSDEHOKSNY-PHDIDXHHSA-N 0 2 168.196 1.234 10 0 ADAELN C[C@@H](C(=O)[O-])[C@@H](C)c1c[nH]c[nH+]1 81971405 573980990 /nfs/dbraw/zinc/98/09/90/573980990.db2.gz RUIYSSDEHOKSNY-PHDIDXHHSA-N 0 2 168.196 1.234 10 0 ADAELN C[C@H](C(=O)[O-])[C@H](C)c1c[nH+]c[nH]1 81971409 573981004 /nfs/dbraw/zinc/98/10/04/573981004.db2.gz RUIYSSDEHOKSNY-WDSKDSINSA-N 0 2 168.196 1.234 10 0 ADAELN CC(=O)C=C(O)c1cccc(O)c1 104452359 573981226 /nfs/dbraw/zinc/98/12/26/573981226.db2.gz LBNBWKPVLOSGFN-UHFFFAOYSA-N 0 2 178.187 1.554 10 0 ADAELN C[C@H](C(=O)[O-])[C@@H](C)c1c[nH+]c[nH]1 81971407 573981237 /nfs/dbraw/zinc/98/12/37/573981237.db2.gz RUIYSSDEHOKSNY-RITPCOANSA-N 0 2 168.196 1.234 10 0 ADAELN C[C@H](C(=O)[O-])[C@@H](C)c1c[nH]c[nH+]1 81971407 573981241 /nfs/dbraw/zinc/98/12/41/573981241.db2.gz RUIYSSDEHOKSNY-RITPCOANSA-N 0 2 168.196 1.234 10 0 ADAELN C[C@H](c1c[nH+]c[nH]1)[C@@H](C)C(=O)[O-] 81971406 573981998 /nfs/dbraw/zinc/98/19/98/573981998.db2.gz RUIYSSDEHOKSNY-NTSWFWBYSA-N 0 2 168.196 1.234 10 0 ADAELN C[C@H](c1c[nH]c[nH+]1)[C@@H](C)C(=O)[O-] 81971406 573982002 /nfs/dbraw/zinc/98/20/02/573982002.db2.gz RUIYSSDEHOKSNY-NTSWFWBYSA-N 0 2 168.196 1.234 10 0 ADAELN CC(=O)C=C(O)c1ccc(C)cn1 104451997 573982579 /nfs/dbraw/zinc/98/25/79/573982579.db2.gz AYQXWTBJCUSTKS-UHFFFAOYSA-N 0 2 177.203 1.552 10 0 ADAELN CCCc1c[nH]c(C=CC(=O)[O-])[nH+]1 259032072 573982937 /nfs/dbraw/zinc/98/29/37/573982937.db2.gz GOKQMMKJJBUNRK-SNAWJCMRSA-N 0 2 180.207 1.460 10 0 ADAELN CC(=O)C=C(O)c1ccnc(C)c1N 104456753 573987901 /nfs/dbraw/zinc/98/79/01/573987901.db2.gz RMIAXUCHYURFCI-UHFFFAOYSA-N 0 2 192.218 1.134 10 0 ADAELN CC(=O)C=C([O-])c1cc[nH+]c(C)c1N 104456753 573987905 /nfs/dbraw/zinc/98/79/05/573987905.db2.gz RMIAXUCHYURFCI-UHFFFAOYSA-N 0 2 192.218 1.134 10 0 ADAELN COc1ccc(C(O)=CC(C)=O)cn1 104456765 573989736 /nfs/dbraw/zinc/98/97/36/573989736.db2.gz ATQITXYTOMPCBW-UHFFFAOYSA-N 0 2 193.202 1.252 10 0 ADAELN O=c1[nH]nc(-c2cccnc2Cl)o1 258202686 573996329 /nfs/dbraw/zinc/99/63/29/573996329.db2.gz WXTDZGWRTKTYNP-UHFFFAOYSA-N 0 2 197.581 1.078 10 0 ADAELN C[C@]([NH3+])(C(=O)[O-])c1ccc(S)cc1 104485765 574003143 /nfs/dbraw/zinc/00/31/43/574003143.db2.gz ZVDAREHXZKTMJI-SECBINFHSA-N 0 2 197.259 1.234 10 0 ADAELN [NH3+][C@H](CC(=O)[O-])c1ccccc1S 104488842 574003714 /nfs/dbraw/zinc/00/37/14/574003714.db2.gz GCDAVYYUGFJPSW-SSDOTTSWSA-N 0 2 197.259 1.450 10 0 ADAELN CC[C@@H](C)Oc1cc[nH+]c(C(=O)[O-])c1 48264098 574004663 /nfs/dbraw/zinc/00/46/63/574004663.db2.gz LJPDJBDKHDZSCF-SSDOTTSWSA-N 0 2 195.218 1.957 10 0 ADAELN CC(C)n1c[nH+]cc1[C@@H]1C[C@@H]1C(=O)[O-] 85189102 574006125 /nfs/dbraw/zinc/00/61/25/574006125.db2.gz IIPMQEGJYBYQNR-SFYZADRCSA-N 0 2 194.234 1.652 10 0 ADAELN C[C@]([NH3+])(C(=O)[O-])c1ccccc1S 104485753 574006453 /nfs/dbraw/zinc/00/64/53/574006453.db2.gz WKGPJKDQEUIQNK-SECBINFHSA-N 0 2 197.259 1.234 10 0 ADAELN O=C1N=NC([C@H]2CCCCS2)O1 87682457 574008991 /nfs/dbraw/zinc/00/89/91/574008991.db2.gz FWEAWPJYKVRNIM-RXMQYKEDSA-N 0 2 186.236 1.733 10 0 ADAELN O=c1[nH]nc([C@H]2CCCCS2)o1 87682457 574008996 /nfs/dbraw/zinc/00/89/96/574008996.db2.gz FWEAWPJYKVRNIM-RXMQYKEDSA-N 0 2 186.236 1.733 10 0 ADAELN C[C@@]([NH3+])(C(=O)[O-])c1ccccc1S 104492171 574010132 /nfs/dbraw/zinc/01/01/32/574010132.db2.gz WKGPJKDQEUIQNK-VIFPVBQESA-N 0 2 197.259 1.234 10 0 ADAELN CC(=O)[C@H]([NH3+])c1ccc(C(=O)[O-])s1 104495335 574012462 /nfs/dbraw/zinc/01/24/62/574012462.db2.gz JCBSNNLAFVHDQP-ZETCQYMHSA-N 0 2 199.231 1.035 10 0 ADAELN [NH3+][C@@H](CC(=O)[O-])c1ccccc1S 104496299 574012725 /nfs/dbraw/zinc/01/27/25/574012725.db2.gz GCDAVYYUGFJPSW-ZETCQYMHSA-N 0 2 197.259 1.450 10 0 ADAELN [NH3+][C@@H](CC(=O)[O-])c1cccc(S)c1 104498671 574015128 /nfs/dbraw/zinc/01/51/28/574015128.db2.gz LMSOGDYANWLLLD-QMMMGPOBSA-N 0 2 197.259 1.450 10 0 ADAELN CCC[C@@H]([NH3+])c1cc(N)cc[nH+]1 104506485 574019266 /nfs/dbraw/zinc/01/92/66/574019266.db2.gz MYPYLMFZIIFTFO-MRVPVSSYSA-N 0 2 165.240 1.464 10 0 ADAELN O=c1[nH]nc([C@H]2CCCCS2)[nH]1 87717245 574023132 /nfs/dbraw/zinc/02/31/32/574023132.db2.gz DDNYBQLRICZIOM-RXMQYKEDSA-N 0 2 185.252 1.056 10 0 ADAELN COc1cc(N)cc(S)c1 87797237 574038037 /nfs/dbraw/zinc/03/80/37/574038037.db2.gz IEEQDZUXXRAAKC-UHFFFAOYSA-N 0 2 155.222 1.566 10 0 ADAELN CC(C)(O)Cc1ccc(N)c(S)c1 259297420 574042578 /nfs/dbraw/zinc/04/25/78/574042578.db2.gz UXHVFGKZYWHKOZ-UHFFFAOYSA-N 0 2 197.303 1.871 10 0 ADAELN CC(C)Cc1cc(=O)[nH]o1 113137300 574045440 /nfs/dbraw/zinc/04/54/40/574045440.db2.gz GKRIFEXGXVBLEA-UHFFFAOYSA-N 0 2 141.170 1.166 10 0 ADAELN C[C@@H]1C(=O)Nc2cc3[nH]nnc3cc21 2426 575189466 /nfs/dbraw/zinc/18/94/66/575189466.db2.gz XTNWHLJQZNGIJE-BYPYZUCNSA-N 0 2 188.190 1.014 10 0 ADAELN CCC[C@H](Nc1cccc[nH+]1)C(=O)[O-] 142477210 486948944 /nfs/dbraw/zinc/94/89/44/486948944.db2.gz JUYZRAFFKYPGME-QMMMGPOBSA-N 0 2 194.234 1.747 10 0 ADAELN CCC[C@@H](Nc1cccc[nH+]1)C(=O)[O-] 142476982 486949166 /nfs/dbraw/zinc/94/91/66/486949166.db2.gz JUYZRAFFKYPGME-MRVPVSSYSA-N 0 2 194.234 1.747 10 0 ADAELN Cc1cc(C2CC2)cc(CC(=O)[O-])[nH+]1 757137324 582459943 /nfs/dbraw/zinc/45/99/43/582459943.db2.gz ZHEVJHPZNIVKAG-UHFFFAOYSA-N 0 2 191.230 1.895 10 0 ADAELN CCc1cc(C)[nH+]c(CC(=O)[O-])c1 757135708 582459952 /nfs/dbraw/zinc/45/99/52/582459952.db2.gz IBHLGQIJXYCBMC-UHFFFAOYSA-N 0 2 179.219 1.580 10 0 ADAELN CCCc1cc(C)[nH+]c(CC(=O)[O-])c1 757135713 582460226 /nfs/dbraw/zinc/46/02/26/582460226.db2.gz ICXNHVVJRDYZTD-UHFFFAOYSA-N 0 2 193.246 1.970 10 0 ADAELN Cc1oc2c(N)cccc2c1O 757175213 582471348 /nfs/dbraw/zinc/47/13/48/582471348.db2.gz JJQJNHYAGALURP-YFKPBYRVSA-N 0 2 163.176 1.232 10 0 ADAELN Cc1oc2c(N)cccc2c1O 757175212 582471499 /nfs/dbraw/zinc/47/14/99/582471499.db2.gz JJQJNHYAGALURP-RXMQYKEDSA-N 0 2 163.176 1.232 10 0 ADAELN CCCC(=O)C=C(O)c1cnn(C)c1 44495690 582481673 /nfs/dbraw/zinc/48/16/73/582481673.db2.gz CQRUFXMEAIVTFK-UHFFFAOYSA-N 0 2 194.234 1.362 10 0 ADAELN COCC(=O)[C@@H](C)C(=O)C(C)(C)C 395460275 582499725 /nfs/dbraw/zinc/49/97/25/582499725.db2.gz KYSUVPALAJQWEF-SSDOTTSWSA-N 0 2 186.251 1.453 10 0 ADAELN COCC(=O)[C@H](C)C(=O)C(C)(C)C 395460279 582499845 /nfs/dbraw/zinc/49/98/45/582499845.db2.gz KYSUVPALAJQWEF-ZETCQYMHSA-N 0 2 186.251 1.453 10 0 ADAELN c1[nH]c(C[NH2+][C@@H]2C[C@H]3CCC[C@H]32)c[nH+]1 897958033 582550215 /nfs/dbraw/zinc/55/02/15/582550215.db2.gz GKGXZFBJYYUHIB-FBIMIBRVSA-N 0 2 191.278 1.688 10 0 ADAELN c1[nH]c(C[NH2+][C@@H]2C[C@@H]3CCC[C@@H]32)c[nH+]1 897958034 582550229 /nfs/dbraw/zinc/55/02/29/582550229.db2.gz GKGXZFBJYYUHIB-INTQDDNPSA-N 0 2 191.278 1.688 10 0 ADAELN c1[nH]c(C[NH2+][C@@H]2C[C@H]3CCC[C@@H]32)c[nH+]1 897958031 582550272 /nfs/dbraw/zinc/55/02/72/582550272.db2.gz GKGXZFBJYYUHIB-DVVUODLYSA-N 0 2 191.278 1.688 10 0 ADAELN c1[nH]c(C[NH2+][C@@H]2C[C@@H]3CCC[C@H]32)c[nH+]1 897958036 582550331 /nfs/dbraw/zinc/55/03/31/582550331.db2.gz GKGXZFBJYYUHIB-JMJZKYOTSA-N 0 2 191.278 1.688 10 0 ADAELN Cc1cc(N[C@@H](C)C(=O)[O-])c[nH+]c1C 904257516 582633607 /nfs/dbraw/zinc/63/36/07/582633607.db2.gz ZNQJVRVMMNDGHB-QMMMGPOBSA-N 0 2 194.234 1.583 10 0 ADAELN Cc1cc(N[C@H](C)C(=O)[O-])c[nH+]c1C 904257515 582633642 /nfs/dbraw/zinc/63/36/42/582633642.db2.gz ZNQJVRVMMNDGHB-MRVPVSSYSA-N 0 2 194.234 1.583 10 0 ADAELN CCc1nn(C)cc1C(O)=CC(C)=O 227552063 582681031 /nfs/dbraw/zinc/68/10/31/582681031.db2.gz YBHJRIIBLRDQTC-UHFFFAOYSA-N 0 2 194.234 1.144 10 0 ADAELN O=C([O-])N1CCC[C@@H]1c1[nH]cc[nH+]1 115769942 582693254 /nfs/dbraw/zinc/69/32/54/582693254.db2.gz BLBKQQVZNATGEW-ZCFIWIBFSA-N 0 2 181.195 1.225 10 0 ADAELN O=C(CC(=O)C(F)(F)F)C1CCC1 379037786 582712479 /nfs/dbraw/zinc/71/24/79/582712479.db2.gz GOOITTMXGGTEDQ-UHFFFAOYSA-N 0 2 194.152 1.877 10 0 ADAELN Cc1oc2c(N)ccc(C)c2c1O 757175641 582949168 /nfs/dbraw/zinc/94/91/68/582949168.db2.gz DONXCBJTJOFVTN-LURJTMIESA-N 0 2 177.203 1.541 10 0 ADAELN Cc1oc2c(N)ccc(C)c2c1O 757175645 582949324 /nfs/dbraw/zinc/94/93/24/582949324.db2.gz DONXCBJTJOFVTN-ZCFIWIBFSA-N 0 2 177.203 1.541 10 0 ADAELN Cc1cc(C)[nH+]c(/C=C/C(=O)[O-])c1 757191636 582950358 /nfs/dbraw/zinc/95/03/58/582950358.db2.gz DAYVZSKBTNHBDI-ONEGZZNKSA-N 0 2 177.203 1.796 10 0 ADAELN Cc1ccc(/C=C/C(=O)[O-])[nH+]c1C 757192793 582950429 /nfs/dbraw/zinc/95/04/29/582950429.db2.gz NJTSGASKJDIEEM-AATRIKPKSA-N 0 2 177.203 1.796 10 0 ADAELN Cc1cc[nH+]c(/C=C/C(=O)[O-])c1C 757192162 582950431 /nfs/dbraw/zinc/95/04/31/582950431.db2.gz IKNNNCXMKXLMTP-ONEGZZNKSA-N 0 2 177.203 1.796 10 0 ADAELN Cc1cc[nH+]c(CCC(=O)[O-])c1C 757192158 582950435 /nfs/dbraw/zinc/95/04/35/582950435.db2.gz IHJXFMLFJPERNF-UHFFFAOYSA-N 0 2 179.219 1.716 10 0 ADAELN CSCC(=O)NOCCC1CC1 817416581 582996465 /nfs/dbraw/zinc/99/64/65/582996465.db2.gz MHIHJWRWMKQICI-UHFFFAOYSA-N 0 2 189.280 1.197 10 0 ADAELN CSCC(=O)NOCC1CCC1 856343243 583256718 /nfs/dbraw/zinc/25/67/18/583256718.db2.gz AMRABEBRLDNEKR-UHFFFAOYSA-N 0 2 189.280 1.197 10 0 ADAELN O=C([O-])N1CCC[C@H]1c1[nH]cc[nH+]1 114872593 583260168 /nfs/dbraw/zinc/26/01/68/583260168.db2.gz BLBKQQVZNATGEW-LURJTMIESA-N 0 2 181.195 1.225 10 0 ADAELN CC(C)(F)CNC(=O)C(F)(F)F 864493374 583319021 /nfs/dbraw/zinc/31/90/21/583319021.db2.gz ZLYHOEVCRKILOT-UHFFFAOYSA-N 0 2 187.136 1.413 10 0 ADAELN CC/C=C(/F)C(=O)NOCC 864688396 583321077 /nfs/dbraw/zinc/32/10/77/583321077.db2.gz AEZLLIJRBCPGQN-AATRIKPKSA-N 0 2 161.176 1.318 10 0 ADAELN CC/C=C(\F)C(=O)NOCC 864688397 583321432 /nfs/dbraw/zinc/32/14/32/583321432.db2.gz AEZLLIJRBCPGQN-WAYWQWQTSA-N 0 2 161.176 1.318 10 0 ADAELN O=c1[nH]nc(SCCCC2CC2)[nH]1 865363231 583324811 /nfs/dbraw/zinc/32/48/11/583324811.db2.gz LAQFYXOCQZVSDS-UHFFFAOYSA-N 0 2 199.279 1.793 10 0 ADAELN C[C@H]1CCN1C(=O)[C@@H](F)C(F)(F)F 881481183 583443824 /nfs/dbraw/zinc/44/38/24/583443824.db2.gz DGMIKSJONMGGMD-CRCLSJGQSA-N 0 2 199.147 1.508 10 0 ADAELN C[C@H]1CCN1C(=O)C(F)C(F)(F)F 881481183 583443825 /nfs/dbraw/zinc/44/38/25/583443825.db2.gz DGMIKSJONMGGMD-CRCLSJGQSA-N 0 2 199.147 1.508 10 0 ADAELN C[C@@H]1CCN1C(=O)[C@@H](F)C(F)(F)F 881481184 583443854 /nfs/dbraw/zinc/44/38/54/583443854.db2.gz DGMIKSJONMGGMD-RFZPGFLSSA-N 0 2 199.147 1.508 10 0 ADAELN C[C@@H]1CCN1C(=O)C(F)C(F)(F)F 881481184 583443855 /nfs/dbraw/zinc/44/38/55/583443855.db2.gz DGMIKSJONMGGMD-RFZPGFLSSA-N 0 2 199.147 1.508 10 0 ADAELN C[C@@H]1CCN1C(=O)[C@H](F)C(F)(F)F 881481185 583443973 /nfs/dbraw/zinc/44/39/73/583443973.db2.gz DGMIKSJONMGGMD-UHNVWZDZSA-N 0 2 199.147 1.508 10 0 ADAELN C[C@@H]1CCN1C(=O)C(F)C(F)(F)F 881481185 583443974 /nfs/dbraw/zinc/44/39/74/583443974.db2.gz DGMIKSJONMGGMD-UHNVWZDZSA-N 0 2 199.147 1.508 10 0 ADAELN C[C@H]1CCN1C(=O)[C@H](F)C(F)(F)F 881481186 583444231 /nfs/dbraw/zinc/44/42/31/583444231.db2.gz DGMIKSJONMGGMD-WHFBIAKZSA-N 0 2 199.147 1.508 10 0 ADAELN C[C@H]1CCN1C(=O)C(F)C(F)(F)F 881481186 583444234 /nfs/dbraw/zinc/44/42/34/583444234.db2.gz DGMIKSJONMGGMD-WHFBIAKZSA-N 0 2 199.147 1.508 10 0 ADAELN C=C/C=C/CCSc1n[nH]c(=O)[nH]1 882159314 583449653 /nfs/dbraw/zinc/44/96/53/583449653.db2.gz XRRQFYVUDRCPQO-ONEGZZNKSA-N 0 2 197.263 1.735 10 0 ADAELN C=C/C=C\CCSc1n[nH]c(=O)[nH]1 882159313 583449720 /nfs/dbraw/zinc/44/97/20/583449720.db2.gz XRRQFYVUDRCPQO-ARJAWSKDSA-N 0 2 197.263 1.735 10 0 ADAELN CSCC(=O)NOCC(C)C 134138121 583474457 /nfs/dbraw/zinc/47/44/57/583474457.db2.gz ALHISJNWIHLJIO-UHFFFAOYSA-N 0 2 177.269 1.053 10 0 ADAELN CSCC(=O)NOC1CCCC1 135147104 583481649 /nfs/dbraw/zinc/48/16/49/583481649.db2.gz ZZWHPJPPVFZKOL-UHFFFAOYSA-N 0 2 189.280 1.340 10 0 ADAELN CCn1c[nH+]c(/C=C/C(=O)[O-])c1 221029445 583503744 /nfs/dbraw/zinc/50/37/44/583503744.db2.gz JTEKVNPVEQFGDB-ONEGZZNKSA-N 0 2 166.180 1.001 10 0 ADAELN CCc1nsc(N[C@@H]2CC23CC3)n1 335104803 490134958 /nfs/dbraw/zinc/13/49/58/490134958.db2.gz LAKFYSWXKZDPFE-ZCFIWIBFSA-N 0 2 195.291 1.487 10 0 ADAELN Cc1n[nH]c(NC(=O)C2CC(C)C2)n1 606267864 490165189 /nfs/dbraw/zinc/16/51/89/490165189.db2.gz ORZOWLNWGYQXSX-UHFFFAOYSA-N 0 2 194.238 1.098 10 0 ADAELN CCCCSc1n[nH]c(=O)[nH]1 307671243 491067104 /nfs/dbraw/zinc/06/71/04/491067104.db2.gz SFHSFSCRJJJPRU-UHFFFAOYSA-N 0 2 173.241 1.403 10 0 ADAELN CCCCCSc1n[nH]c(=O)[nH]1 307982473 491074605 /nfs/dbraw/zinc/07/46/05/491074605.db2.gz POJWCCVYKYHVOK-UHFFFAOYSA-N 0 2 187.268 1.793 10 0 ADAELN CC/C=C\CCSc1n[nH]c(=O)[nH]1 308233051 491086566 /nfs/dbraw/zinc/08/65/66/491086566.db2.gz PSMRIGWJXCOBLB-ARJAWSKDSA-N 0 2 199.279 1.959 10 0 ADAELN CC/C=C/CCSc1n[nH]c(=O)[nH]1 308233052 491086833 /nfs/dbraw/zinc/08/68/33/491086833.db2.gz PSMRIGWJXCOBLB-ONEGZZNKSA-N 0 2 199.279 1.959 10 0 ADAELN Cn1[nH]c(-c2ccccc2N)cc1=O 250806272 1188795235 /nfs/dbraw/zinc/79/52/35/1188795235.db2.gz OHWQSPXLSLCMCH-UHFFFAOYSA-N 0 2 189.218 1.375 10 0 ADAELN O=Cc1c2ccccc2n2nn[nH]c12 107131590 1446866996 /nfs/dbraw/zinc/86/69/96/1446866996.db2.gz DBYDJJGPWUMPMT-UHFFFAOYSA-N 0 2 186.174 1.023 10 0 ADAELN C[C@@H]1C[C@@H]1NC(=O)C(F)C(F)(F)F 307528361 697746570 /nfs/dbraw/zinc/74/65/70/697746570.db2.gz KWGSXQUZSPCESK-MROZADKFSA-N 0 2 199.147 1.411 10 0 ADAELN C[C@@H]1C[C@@H]1NC(=O)[C@@H](F)C(F)(F)F 307528361 697746574 /nfs/dbraw/zinc/74/65/74/697746574.db2.gz KWGSXQUZSPCESK-MROZADKFSA-N 0 2 199.147 1.411 10 0 ADAELN CC[C@H](C)CONC(=O)CSC 388520179 697972790 /nfs/dbraw/zinc/97/27/90/697972790.db2.gz WTWDPOVJLBNMIW-ZETCQYMHSA-N 0 2 191.296 1.443 10 0 ADAELN CC[C@@H](C)CONC(=O)CSC 388520176 697972830 /nfs/dbraw/zinc/97/28/30/697972830.db2.gz WTWDPOVJLBNMIW-SSDOTTSWSA-N 0 2 191.296 1.443 10 0 ADAELN CN1CCOc2ccc(S)cc21 82319058 132177578 /nfs/dbraw/zinc/17/75/78/132177578.db2.gz LVHSNMGGDJPUKB-UHFFFAOYSA-N 0 2 181.260 1.804 10 0 ADAELN Sc1cnc2[nH]cnc2c1 26460410 343088212 /nfs/dbraw/zinc/08/82/12/343088212.db2.gz PKFPNHLKYYMRJY-UHFFFAOYSA-N 0 2 151.194 1.247 10 0 ADAELN Cc1ccccc1[C@H]1OC(=O)NC1=O 27872580 343091492 /nfs/dbraw/zinc/09/14/92/343091492.db2.gz LKXXYQWSDWFHTD-MRVPVSSYSA-N 0 2 191.186 1.303 10 0 ADAELN Cc1ccc(C(O)=C[S@](C)=O)cc1 34227227 343113982 /nfs/dbraw/zinc/11/39/82/343113982.db2.gz JZTWUTQNTGINAL-CYBMUJFWSA-N 0 2 196.271 1.556 10 0 ADAELN Cc1ccc(C(=O)C[S@](C)=O)cc1 34227227 343113983 /nfs/dbraw/zinc/11/39/83/343113983.db2.gz JZTWUTQNTGINAL-CYBMUJFWSA-N 0 2 196.271 1.556 10 0 ADAELN N#CC1=C(O)c2ccccc2OCC1 34068985 343109258 /nfs/dbraw/zinc/10/92/58/343109258.db2.gz KIEHHAWEFOETGN-MRVPVSSYSA-N 0 2 187.198 1.792 10 0 ADAELN Cc1ccc(C(=O)[O-])c2[nH]c[nH+]c12 36458970 343145879 /nfs/dbraw/zinc/14/58/79/343145879.db2.gz ITRPGAZEZJLAIX-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cc1ccc(C(=O)[O-])c2[nH+]c[nH]c12 36458970 343145880 /nfs/dbraw/zinc/14/58/80/343145880.db2.gz ITRPGAZEZJLAIX-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cc1cc(NC(C)(C)C(=O)[O-])nc[nH+]1 40910991 343223975 /nfs/dbraw/zinc/22/39/75/343223975.db2.gz KSKHGWBDXYISLV-UHFFFAOYSA-N 0 2 195.222 1.060 10 0 ADAELN Cc1c[nH+]c(C(=O)[O-])c2cc[nH]c12 43220703 343250840 /nfs/dbraw/zinc/25/08/40/343250840.db2.gz HHSBOPLXPGEKCF-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cc1[nH+]c2c(C(=O)[O-])cccc2n1C 45238644 343272115 /nfs/dbraw/zinc/27/21/15/343272115.db2.gz CIKGQMOLESUBAR-UHFFFAOYSA-N 0 2 190.202 1.580 10 0 ADAELN S=c1[nH]nc([C@H]2CCCCO2)o1 50964225 343287172 /nfs/dbraw/zinc/28/71/72/343287172.db2.gz KCBZEMQOSVICAH-RXMQYKEDSA-N 0 2 186.236 1.600 10 0 ADAELN CC(C)N(C)c1cccc(C(=O)[O-])[nH+]1 51042037 343288307 /nfs/dbraw/zinc/28/83/07/343288307.db2.gz ODMHSVJVUGRYOD-UHFFFAOYSA-N 0 2 194.234 1.624 10 0 ADAELN NN=c1nc(-c2cccs2)[nH]o1 53751375 343315839 /nfs/dbraw/zinc/31/58/39/343315839.db2.gz ITFKRWABFQDCHG-UHFFFAOYSA-N 0 2 182.208 1.084 10 0 ADAELN CC(C)CCc1nc(=S)o[nH]1 61881189 343366163 /nfs/dbraw/zinc/36/61/63/343366163.db2.gz VXNFHIDFXZGSFH-UHFFFAOYSA-N 0 2 172.253 1.947 10 0 ADAELN CC(C)(C)c1nc(=S)o[nH]1 61881088 343366231 /nfs/dbraw/zinc/36/62/31/343366231.db2.gz AWUQUHUXYRKWDG-UHFFFAOYSA-N 0 2 158.226 1.656 10 0 ADAELN S=c1[nH]nc([C@H]2CCCOC2)o1 62238338 343372987 /nfs/dbraw/zinc/37/29/87/343372987.db2.gz OUEPZXQAEVPHHM-YFKPBYRVSA-N 0 2 186.236 1.626 10 0 ADAELN CSCCC1N=NC(=S)O1 69985350 343464734 /nfs/dbraw/zinc/46/47/34/343464734.db2.gz AFDWHTWGFWCSKX-UHFFFAOYSA-N 0 2 176.266 1.264 10 0 ADAELN CSCCc1n[nH]c(=S)o1 69985350 343464735 /nfs/dbraw/zinc/46/47/35/343464735.db2.gz AFDWHTWGFWCSKX-UHFFFAOYSA-N 0 2 176.266 1.264 10 0 ADAELN O=c1[nH]nc(C2CCCCC2)[nH]1 70650532 343519087 /nfs/dbraw/zinc/51/90/87/343519087.db2.gz GKARZMBJWZXHRJ-UHFFFAOYSA-N 0 2 167.212 1.146 10 0 ADAELN Cc1cc2cc[nH]c2c(C(=O)[O-])[nH+]1 89219580 343673449 /nfs/dbraw/zinc/67/34/49/343673449.db2.gz SZFUGXXVHRFRFX-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cc1c(C(=O)[O-])[nH+]c2c(F)cccn12 96320919 343696381 /nfs/dbraw/zinc/69/63/81/343696381.db2.gz OTAZOCAUPMANKK-UHFFFAOYSA-N 0 2 194.165 1.480 10 0 ADAELN CCc1cc2nc(C)c(C)c(=O)n2[nH]1 129397044 343849524 /nfs/dbraw/zinc/84/95/24/343849524.db2.gz JNOYVKRSLDGYHC-UHFFFAOYSA-N 0 2 191.234 1.202 10 0 ADAELN CCCc1cc(=O)n2ncc(C)c2[nH]1 129431800 343849926 /nfs/dbraw/zinc/84/99/26/343849926.db2.gz BIDJQBWUAVJRSZ-UHFFFAOYSA-N 0 2 191.234 1.284 10 0 ADAELN CCCc1cc(=O)n2[nH]cc(C)c2n1 129431800 343849927 /nfs/dbraw/zinc/84/99/27/343849927.db2.gz BIDJQBWUAVJRSZ-UHFFFAOYSA-N 0 2 191.234 1.284 10 0 ADAELN CC(=Cc1[nH+]c[nH]c1C)C(=O)[O-] 44221339 166052176 /nfs/dbraw/zinc/05/21/76/166052176.db2.gz SQPIDAWLKGEXHA-HWKANZROSA-N 0 2 166.180 1.206 10 0 ADAELN CC(=Cc1[nH]c[nH+]c1C)C(=O)[O-] 44221339 166052177 /nfs/dbraw/zinc/05/21/77/166052177.db2.gz SQPIDAWLKGEXHA-HWKANZROSA-N 0 2 166.180 1.206 10 0 ADAELN C/C=C/COc1ccc[nH+]c1C(=O)[O-] 42394062 166064000 /nfs/dbraw/zinc/06/40/00/166064000.db2.gz FMPQZJJTIOCNCO-NSCUHMNNSA-N 0 2 193.202 1.735 10 0 ADAELN C=C1C(=O)NC(=O)N1c1ccccc1 140991325 166142202 /nfs/dbraw/zinc/14/22/02/166142202.db2.gz PTCWQTLVYSHKGH-UHFFFAOYSA-N 0 2 188.186 1.257 10 0 ADAELN CC(=O)C=C(O)c1cc(C)ccc1O 100348309 166238314 /nfs/dbraw/zinc/23/83/14/166238314.db2.gz RNWUHECBLXZHQC-UHFFFAOYSA-N 0 2 192.214 1.862 10 0 ADAELN CC(=O)C=C(O)c1ccn(C)c1 105389029 166238466 /nfs/dbraw/zinc/23/84/66/166238466.db2.gz ULQYSYXUILAKKC-UHFFFAOYSA-N 0 2 165.192 1.187 10 0 ADAELN CC(=O)C=C(O)c1ccc(O)cc1 104452363 166238838 /nfs/dbraw/zinc/23/88/38/166238838.db2.gz UWAUIJMZUFHKFS-UHFFFAOYSA-N 0 2 178.187 1.554 10 0 ADAELN CC(=O)C=C(O)c1ccc(C)nc1 104451990 166238936 /nfs/dbraw/zinc/23/89/36/166238936.db2.gz LRRPGSMZYAPOCP-UHFFFAOYSA-N 0 2 177.203 1.552 10 0 ADAELN CC(=O)C=C(O)c1cc[nH]c1 105388545 166239287 /nfs/dbraw/zinc/23/92/87/166239287.db2.gz QNUBVDXFPLHBGY-UHFFFAOYSA-N 0 2 151.165 1.177 10 0 ADAELN CC(=O)C=C(O)c1cccc(C)c1O 105601008 166239790 /nfs/dbraw/zinc/23/97/90/166239790.db2.gz FXNNTOVRJGIWSQ-UHFFFAOYSA-N 0 2 192.214 1.862 10 0 ADAELN CC(=O)N1C(=O)NC(=O)C1=CCl 39126441 166254945 /nfs/dbraw/zinc/25/49/45/166254945.db2.gz RSIMJJQZQFYQDU-RQOWECAXSA-N 0 2 188.570 1.005 10 0 ADAELN CC(=O)Nc1ccc(S)c(N)c1 82728867 166284025 /nfs/dbraw/zinc/28/40/25/166284025.db2.gz TYZLTJOSSUHXTH-UHFFFAOYSA-N 0 2 182.248 1.516 10 0 ADAELN CC(=O)Nc1ccc(O)c(S)c1 22062053 166284319 /nfs/dbraw/zinc/28/43/19/166284319.db2.gz AZJGNWLMMCKLQJ-UHFFFAOYSA-N 0 2 183.232 1.639 10 0 ADAELN CC(=O)Nc1ccc(N)c(S)c1 82728866 166284511 /nfs/dbraw/zinc/28/45/11/166284511.db2.gz CVLJLLLVIPTLDS-UHFFFAOYSA-N 0 2 182.248 1.516 10 0 ADAELN CC(=O)C(C)=C(O)c1ccncc1 106623977 166294472 /nfs/dbraw/zinc/29/44/72/166294472.db2.gz HGJVHWFWAGANCM-SSDOTTSWSA-N 0 2 177.203 1.489 10 0 ADAELN CC(=O)C(C)=C(O)c1cccnc1 106623969 166294978 /nfs/dbraw/zinc/29/49/78/166294978.db2.gz LQFHITAPGHJNJL-SSDOTTSWSA-N 0 2 177.203 1.489 10 0 ADAELN CC(=O)C(C)=C(O)c1cc[nH]c1 106622956 166295072 /nfs/dbraw/zinc/29/50/72/166295072.db2.gz WSMATIXCLUROFN-ZCFIWIBFSA-N 0 2 165.192 1.423 10 0 ADAELN CC(=O)[C@@H](C)c1o[nH]c(=O)c1C 82401607 166298731 /nfs/dbraw/zinc/29/87/31/166298731.db2.gz PUIZBOMSDHJMAI-SCSAIBSYSA-N 0 2 169.180 1.381 10 0 ADAELN CC(=O)[C@@H]1C(=O)Nc2ccccc21 5434463 166301722 /nfs/dbraw/zinc/30/17/22/166301722.db2.gz IHJYVWOJWNTHBB-VIFPVBQESA-N 0 2 175.187 1.311 10 0 ADAELN CC(=O)C(C)=C(O)c1cccnc1 106623966 166305751 /nfs/dbraw/zinc/30/57/51/166305751.db2.gz LQFHITAPGHJNJL-ZETCQYMHSA-N 0 2 177.203 1.489 10 0 ADAELN CC(=O)C(C)=C(O)c1cc[nH]c1 106622954 166306379 /nfs/dbraw/zinc/30/63/79/166306379.db2.gz WSMATIXCLUROFN-LURJTMIESA-N 0 2 165.192 1.423 10 0 ADAELN CC(=O)C(C)=C(O)c1ccncc1 106623973 166307235 /nfs/dbraw/zinc/30/72/35/166307235.db2.gz HGJVHWFWAGANCM-ZETCQYMHSA-N 0 2 177.203 1.489 10 0 ADAELN CC(=O)[C@H](C)c1o[nH]c(=O)c1C 82401606 166307482 /nfs/dbraw/zinc/30/74/82/166307482.db2.gz PUIZBOMSDHJMAI-BYPYZUCNSA-N 0 2 169.180 1.381 10 0 ADAELN CC(=O)[C@H]1C(=O)Nc2ccccc21 17720821 166309755 /nfs/dbraw/zinc/30/97/55/166309755.db2.gz IHJYVWOJWNTHBB-SECBINFHSA-N 0 2 175.187 1.311 10 0 ADAELN CC(=O)C=C(O)c1ccccc1 101108530 166313741 /nfs/dbraw/zinc/31/37/41/166313741.db2.gz YJSCYFWNFZXUDZ-UHFFFAOYSA-N 0 2 161.180 1.663 10 0 ADAELN CC(=O)c1c(C(=O)[O-])cc(C)[nH+]c1C 26441214 166313814 /nfs/dbraw/zinc/31/38/14/166313814.db2.gz PTMUDBDAORTPQQ-UHFFFAOYSA-N 0 2 193.202 1.599 10 0 ADAELN CC(=O)c1c[nH]c2sccc2c1=O 39220134 166316704 /nfs/dbraw/zinc/31/67/04/166316704.db2.gz XEJZOGLXECBLTP-UHFFFAOYSA-N 0 2 193.227 1.792 10 0 ADAELN CC(=O)c1cc(=O)cc(Cl)[nH]1 95763706 166318600 /nfs/dbraw/zinc/31/86/00/166318600.db2.gz FVBRVOLITNMTIC-UHFFFAOYSA-N 0 2 171.583 1.643 10 0 ADAELN CC(=O)c1ccc(O)c(N=O)c1 39071833 166323999 /nfs/dbraw/zinc/32/39/99/166323999.db2.gz UJVMLORZNLWWJN-UHFFFAOYSA-N 0 2 165.148 1.993 10 0 ADAELN CC(=O)c1ccc(O)c(C=O)c1 13306315 166324403 /nfs/dbraw/zinc/32/44/03/166324403.db2.gz JBZKDSMJNITUIW-UHFFFAOYSA-N 0 2 164.160 1.407 10 0 ADAELN CC(=O)c1ccc(O)c2nsnc12 258313 166324733 /nfs/dbraw/zinc/32/47/33/166324733.db2.gz SIVYZZYCJNVCDB-UHFFFAOYSA-N 0 2 194.215 1.600 10 0 ADAELN CC(=O)c1cnc(Cl)[nH]c1=O 95764140 166330316 /nfs/dbraw/zinc/33/03/16/166330316.db2.gz VWQNSMXJRSLZAL-UHFFFAOYSA-N 0 2 172.571 1.038 10 0 ADAELN CC(=O)c1cnc(Cl)c(O)c1 95763684 166331259 /nfs/dbraw/zinc/33/12/59/166331259.db2.gz CHEKZFOTSAOWJZ-UHFFFAOYSA-N 0 2 171.583 1.643 10 0 ADAELN CC(=O)c1cncc(O)c1Cl 95773623 166333900 /nfs/dbraw/zinc/33/39/00/166333900.db2.gz ALGDVFOCHJPSFJ-UHFFFAOYSA-N 0 2 171.583 1.643 10 0 ADAELN CC(C)(C)Cc1cc(=O)[nH]o1 45813966 166355671 /nfs/dbraw/zinc/35/56/71/166355671.db2.gz PDCWZELMYLMJAR-UHFFFAOYSA-N 0 2 155.197 1.557 10 0 ADAELN CC(C)(C)Nc1ccc(C(=O)[O-])c[nH+]1 19844568 166364812 /nfs/dbraw/zinc/36/48/12/166364812.db2.gz ZJWDUXSEAHEJED-UHFFFAOYSA-N 0 2 194.234 1.990 10 0 ADAELN CC(C)(C)Nc1cccc(C(=O)[O-])[nH+]1 51041784 166366034 /nfs/dbraw/zinc/36/60/34/166366034.db2.gz FTSVUCLKLUKLHT-UHFFFAOYSA-N 0 2 194.234 1.990 10 0 ADAELN CC(C)(C)Nc1cc[nH+]c(C(=O)[O-])c1 36896332 166367665 /nfs/dbraw/zinc/36/76/65/166367665.db2.gz MBFUFPIERNCZJT-UHFFFAOYSA-N 0 2 194.234 1.990 10 0 ADAELN CC(C)(C)OC(=O)O 2560456 166370616 /nfs/dbraw/zinc/37/06/16/166370616.db2.gz XKXIQBVKMABYQJ-UHFFFAOYSA-N 0 2 118.132 1.480 10 0 in-vitro ADAELN CC(C)(C)Oc1cc[nH+]c(C(=O)[O-])c1 34962198 166374934 /nfs/dbraw/zinc/37/49/34/166374934.db2.gz VNQVMSGZGRJCDL-UHFFFAOYSA-N 0 2 195.218 1.957 10 0 ADAELN CC(C)(C)[S@@](=O)c1ncccc1O 39117419 166381443 /nfs/dbraw/zinc/38/14/43/166381443.db2.gz VEFBONFEQLIRJC-CYBMUJFWSA-N 0 2 199.275 1.693 10 0 ADAELN CC(C)(C)[S@](=O)c1ncccc1O 39117421 166381827 /nfs/dbraw/zinc/38/18/27/166381827.db2.gz VEFBONFEQLIRJC-ZDUSSCGKSA-N 0 2 199.275 1.693 10 0 ADAELN CC(C)(C)c1cc(=O)n2[nH]ccc2n1 100311676 166384718 /nfs/dbraw/zinc/38/47/18/166384718.db2.gz JRMIFZFJKZEAJR-UHFFFAOYSA-N 0 2 191.234 1.732 10 0 ADAELN CC(C)(C)n1c[nH+]c(CC(=O)[O-])c1 82529715 166391792 /nfs/dbraw/zinc/39/17/92/166391792.db2.gz KAZNQWUAIGEUCN-UHFFFAOYSA-N 0 2 182.223 1.265 10 0 ADAELN CC(C)(C)n1cc[nH+]c1C(=O)[O-] 75852051 166392116 /nfs/dbraw/zinc/39/21/16/166392116.db2.gz RITLEHCOCGCKNN-UHFFFAOYSA-N 0 2 168.196 1.336 10 0 ADAELN CC(C)(CC(=O)[O-])Cn1cc[nH+]c1 95533149 166392263 /nfs/dbraw/zinc/39/22/63/166392263.db2.gz JYALFCKSFBNUNN-UHFFFAOYSA-N 0 2 182.223 1.384 10 0 ADAELN CC(C)Cc1[nH]c[nH+]c1C(=O)[O-] 77262688 166501417 /nfs/dbraw/zinc/50/14/17/166501417.db2.gz JDVKEDLNEVJDIQ-UHFFFAOYSA-N 0 2 168.196 1.306 10 0 ADAELN CC(C)c1cc(=O)n2[nH]ccc2n1 39214639 166627419 /nfs/dbraw/zinc/62/74/19/166627419.db2.gz XDJOIRKPZNIXOW-UHFFFAOYSA-N 0 2 177.207 1.146 10 0 ADAELN CCCNc1cc(C(=O)[O-])[nH+]c(C)n1 71506978 167004700 /nfs/dbraw/zinc/00/47/00/167004700.db2.gz OWNCCEKROXXPQD-UHFFFAOYSA-N 0 2 195.222 1.305 10 0 ADAELN CCCNc1cccc(C(=O)[O-])[nH+]1 51041776 167005080 /nfs/dbraw/zinc/00/50/80/167005080.db2.gz DLBQTTKAJOEAAY-UHFFFAOYSA-N 0 2 180.207 1.602 10 0 ADAELN CCCNc1ccc(C(=O)[O-])c[nH+]1 19844546 167005528 /nfs/dbraw/zinc/00/55/28/167005528.db2.gz ZUOMBFMTDPEMAZ-UHFFFAOYSA-N 0 2 180.207 1.602 10 0 ADAELN CCCNc1cc[nH+]c(C(=O)[O-])c1 34962204 167009520 /nfs/dbraw/zinc/00/95/20/167009520.db2.gz SKDQFBGBJQNNTO-UHFFFAOYSA-N 0 2 180.207 1.602 10 0 ADAELN CCCOc1cc[nH+]c(C(=O)[O-])c1 37024824 167020678 /nfs/dbraw/zinc/02/06/78/167020678.db2.gz XLQWWNYDKFPCCY-UHFFFAOYSA-N 0 2 181.191 1.569 10 0 ADAELN CCCSc1n[nH]c(=O)[nH]1 306466539 167027698 /nfs/dbraw/zinc/02/76/98/167027698.db2.gz GLOKZMMVZQNGBD-UHFFFAOYSA-N 0 2 159.214 1.012 10 0 ADAELN CCCc1[nH]c[nH+]c1C(=O)[O-] 39057699 167095944 /nfs/dbraw/zinc/09/59/44/167095944.db2.gz BTFXASUHYSCSHS-UHFFFAOYSA-N 0 2 154.169 1.060 10 0 ADAELN CCCc1c(CC)o[nH]c1=O 39112952 167100638 /nfs/dbraw/zinc/10/06/38/167100638.db2.gz DJKJKPQMEROKKS-UHFFFAOYSA-N 0 2 155.197 1.895 10 0 ADAELN CCCc1nc(NC)cc(C(=O)[O-])[nH+]1 58049444 167109805 /nfs/dbraw/zinc/10/98/05/167109805.db2.gz JYPRBJLEHVKYSV-UHFFFAOYSA-N 0 2 195.222 1.169 10 0 ADAELN CCN(C)c1[nH+]cccc1C(=O)[O-] 37079169 167149156 /nfs/dbraw/zinc/14/91/56/167149156.db2.gz UBIVVXYOZYQMGG-UHFFFAOYSA-N 0 2 180.207 1.236 10 0 ADAELN CCN(C)c1cccc(C(=O)[O-])[nH+]1 51042575 167150169 /nfs/dbraw/zinc/15/01/69/167150169.db2.gz IJWJKRTYWMDISW-UHFFFAOYSA-N 0 2 180.207 1.236 10 0 ADAELN CCN(C)c1ccc(C(=O)[O-])c[nH+]1 37079170 167151161 /nfs/dbraw/zinc/15/11/61/167151161.db2.gz CUAZYASXNGXTDV-UHFFFAOYSA-N 0 2 180.207 1.236 10 0 ADAELN CCN(C)c1ccc([NH3+])cc1C(=O)[O-] 58014025 167151905 /nfs/dbraw/zinc/15/19/05/167151905.db2.gz ASADOJMWJBJQHX-UHFFFAOYSA-N 0 2 194.234 1.423 10 0 ADAELN CCN(CC)c1cc[nH+]c(C(=O)[O-])c1 36896331 167176681 /nfs/dbraw/zinc/17/66/81/167176681.db2.gz BQPGBQGWHCVBMC-UHFFFAOYSA-N 0 2 194.234 1.626 10 0 ADAELN CCN(CC)c1ncc(F)c(=O)[nH]1 253578516 167177673 /nfs/dbraw/zinc/17/76/73/167177673.db2.gz YLPCYTRXLLBRAY-UHFFFAOYSA-N 0 2 185.202 1.168 10 0 ADAELN CC[N@H+](CCC(=O)[O-])CC(F)F 38024943 167179736 /nfs/dbraw/zinc/17/97/36/167179736.db2.gz VZZDABLSZORWBN-UHFFFAOYSA-N 0 2 181.182 1.048 10 0 ADAELN CC[N@@H+](CCC(=O)[O-])CC(F)F 38024943 167179738 /nfs/dbraw/zinc/17/97/38/167179738.db2.gz VZZDABLSZORWBN-UHFFFAOYSA-N 0 2 181.182 1.048 10 0 ADAELN CCNC(=O)c1ccccc1S 19482192 167256949 /nfs/dbraw/zinc/25/69/49/167256949.db2.gz OBVPQWJVZSPDMQ-UHFFFAOYSA-N 0 2 181.260 1.725 10 0 ADAELN CC[NH2+]c1cc(C(=O)[O-])c(N)cc1F 50018545 167306899 /nfs/dbraw/zinc/30/68/99/167306899.db2.gz IGXORAIDQZFTKJ-UHFFFAOYSA-N 0 2 198.197 1.538 10 0 ADAELN CC(C)Cn1[nH]c2c(c1=O)CSC2 134549759 343944939 /nfs/dbraw/zinc/94/49/39/343944939.db2.gz GUPYWNDLAOIHQP-SSDOTTSWSA-N 0 2 198.291 1.204 10 0 ADAELN CCNc1cc(C(=O)[O-])[nH+]c(CC)n1 58049970 167307956 /nfs/dbraw/zinc/30/79/56/167307956.db2.gz YFLBJZCMJMAYSW-UHFFFAOYSA-N 0 2 195.222 1.169 10 0 ADAELN CCOC(=O)C=C(O)c1cc(C)c[nH]1 47818640 167328493 /nfs/dbraw/zinc/32/84/93/167328493.db2.gz WVDBGUORSWSTIY-UHFFFAOYSA-N 0 2 195.218 1.459 10 0 ADAELN CCOC(=O)c1ccc(N)cc1S 39084411 167370921 /nfs/dbraw/zinc/37/09/21/167370921.db2.gz RDQIKLOBMSZBDH-UHFFFAOYSA-N 0 2 197.259 1.734 10 0 ADAELN CCOC(=O)c1ccc(N)c(S)c1 75599986 167371325 /nfs/dbraw/zinc/37/13/25/167371325.db2.gz CKWCMTUPSSGJAN-UHFFFAOYSA-N 0 2 197.259 1.734 10 0 ADAELN CCOC(=O)c1cccc(S)c1N 82728876 167372426 /nfs/dbraw/zinc/37/24/26/167372426.db2.gz XLXCVMOEUMGEHZ-UHFFFAOYSA-N 0 2 197.259 1.734 10 0 ADAELN CCOCCCn1c[nH+]c(C(=O)[O-])c1 98123827 167389053 /nfs/dbraw/zinc/38/90/53/167389053.db2.gz SWSZBJZLYQYKAR-UHFFFAOYSA-N 0 2 198.222 1.008 10 0 ADAELN CCc1ccncc1S 95932501 167754056 /nfs/dbraw/zinc/75/40/56/167754056.db2.gz IZRABFAWIRHBES-UHFFFAOYSA-N 0 2 139.223 1.933 10 0 ADAELN CCc1nsc(N[C@H]2CC23CC3)n1 335104801 167764265 /nfs/dbraw/zinc/76/42/65/167764265.db2.gz LAKFYSWXKZDPFE-LURJTMIESA-N 0 2 195.291 1.487 10 0 ADAELN C[NH2+]c1cc(C(=O)[O-])c(N)cc1F 50018532 168063767 /nfs/dbraw/zinc/06/37/67/168063767.db2.gz PFJKUYMINBHPCF-UHFFFAOYSA-N 0 2 184.170 1.148 10 0 ADAELN CNc1[nH+]c(C(=O)[O-])ccc1C 39058506 168070667 /nfs/dbraw/zinc/07/06/67/168070667.db2.gz GMNQHRPISYWGLU-UHFFFAOYSA-N 0 2 166.180 1.130 10 0 ADAELN COC(=O)C1=CCC=C1C(C)=O 39071983 168082054 /nfs/dbraw/zinc/08/20/54/168082054.db2.gz JTRNZSNKXGQACF-VOTSOKGWSA-N 0 2 166.176 1.488 10 0 ADAELN COC(=O)C1=CC=CC1=C(C)O 39071983 168082056 /nfs/dbraw/zinc/08/20/56/168082056.db2.gz JTRNZSNKXGQACF-VOTSOKGWSA-N 0 2 166.176 1.488 10 0 ADAELN COC(=O)Cc1cccc(S)c1 34372398 168097941 /nfs/dbraw/zinc/09/79/41/168097941.db2.gz XFBPQJQVVAADEG-UHFFFAOYSA-N 0 2 182.244 1.691 10 0 in-vitro ADAELN COC(=O)c1cc2cc(C=O)oc2[nH]1 19928657 168131010 /nfs/dbraw/zinc/13/10/10/168131010.db2.gz UXMFWRIVRFVQTJ-UHFFFAOYSA-N 0 2 193.158 1.360 10 0 ADAELN COC(=O)c1cccc(S)c1N 82728869 168134713 /nfs/dbraw/zinc/13/47/13/168134713.db2.gz ZSHOEZXWHKCPTF-UHFFFAOYSA-N 0 2 183.232 1.344 10 0 ADAELN CO[C@H]1CCC[C@H]1[NH2+]Cc1c[nH+]c[nH]1 54765307 168217527 /nfs/dbraw/zinc/21/75/27/168217527.db2.gz OLOZHKDUVUABBZ-ZJUUUORDSA-N 0 2 195.266 1.067 10 0 ADAELN CO[P@](=O)(NC(C)=O)SC 2034488 168221850 /nfs/dbraw/zinc/22/18/50/168221850.db2.gz YASYVMFAVPKPKE-SECBINFHSA-N 0 2 183.169 1.240 10 0 in-vitro ADAELN CO[P@@](=O)(NC(C)=O)SC 2034491 168222439 /nfs/dbraw/zinc/22/24/39/168222439.db2.gz YASYVMFAVPKPKE-VIFPVBQESA-N 0 2 183.169 1.240 10 0 in-vitro ADAELN COc1c(C(=O)[O-])[nH+]c2ccccn12 78396821 168223101 /nfs/dbraw/zinc/22/31/01/168223101.db2.gz ONIMKJSWBLBLCV-UHFFFAOYSA-N 0 2 192.174 1.041 10 0 ADAELN COc1cc(C)[nH+]c(C(=O)[O-])c1 39423805 168232430 /nfs/dbraw/zinc/23/24/30/168232430.db2.gz DQMCRCBCKFPWJS-UHFFFAOYSA-N 0 2 167.164 1.097 10 0 ADAELN COc1cc(C)[nH+]c(CC(=O)[O-])c1 95767150 168232709 /nfs/dbraw/zinc/23/27/09/168232709.db2.gz VTWOPRHFVGVVKH-UHFFFAOYSA-N 0 2 181.191 1.026 10 0 ADAELN COc1cc(O)c(C=O)cc1C=O 39223589 168236757 /nfs/dbraw/zinc/23/67/57/168236757.db2.gz YJCFMHXITWJFGQ-UHFFFAOYSA-N 0 2 180.159 1.026 10 0 ADAELN COc1cc(NC(C)=O)ccc1S 20431088 168236947 /nfs/dbraw/zinc/23/69/47/168236947.db2.gz RBAYLPLQAWSYMJ-UHFFFAOYSA-N 0 2 197.259 1.942 10 0 ADAELN COc1cc(S)ccc1O 39234732 168239232 /nfs/dbraw/zinc/23/92/32/168239232.db2.gz ANZKFCWAGJGHHA-UHFFFAOYSA-N 0 2 156.206 1.690 10 0 ADAELN COc1cc([S-])c([NH3+])c(OC)c1 82728828 168239522 /nfs/dbraw/zinc/23/95/22/168239522.db2.gz IXLZYTXWSYMNRW-UHFFFAOYSA-N 0 2 185.248 1.575 10 0 ADAELN COc1cc(S)c(N)c(OC)c1 82728828 168239525 /nfs/dbraw/zinc/23/95/25/168239525.db2.gz IXLZYTXWSYMNRW-UHFFFAOYSA-N 0 2 185.248 1.575 10 0 ADAELN COc1cc2[nH]c[nH+]c2cc1C(=O)[O-] 45238568 168240102 /nfs/dbraw/zinc/24/01/02/168240102.db2.gz QVURDMKCFPDXKS-UHFFFAOYSA-N 0 2 192.174 1.270 10 0 ADAELN COc1cc2[nH+]ccn2cc1C(=O)[O-] 89202411 168242705 /nfs/dbraw/zinc/24/27/05/168242705.db2.gz HDPPEFQRCAWEHV-UHFFFAOYSA-N 0 2 192.174 1.041 10 0 ADAELN COc1ccc(C)c(S)c1N 82728859 168245881 /nfs/dbraw/zinc/24/58/81/168245881.db2.gz FVAZCCGFDUXQSY-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN COc1ccc([NH2+]CC(=O)[O-])cc1C 49530178 168255400 /nfs/dbraw/zinc/25/54/00/168255400.db2.gz NQDMUSBCAAAMIT-UHFFFAOYSA-N 0 2 195.218 1.500 10 0 ADAELN COc1ccc(S)cc1O 39234733 168256225 /nfs/dbraw/zinc/25/62/25/168256225.db2.gz RGXXICXLFIIMIM-UHFFFAOYSA-N 0 2 156.206 1.690 10 0 ADAELN COc1ccc(OC)c(S)c1N 82728873 168256232 /nfs/dbraw/zinc/25/62/32/168256232.db2.gz FWWLJAIMWWKLGB-UHFFFAOYSA-N 0 2 185.248 1.575 10 0 ADAELN COc1cccc(N)c1S 39089257 168269075 /nfs/dbraw/zinc/26/90/75/168269075.db2.gz JZTPSUBPZYRBQY-UHFFFAOYSA-N 0 2 155.222 1.566 10 0 ADAELN COc1cccc2c1C[N@H+](C)C[C@H]2[NH3+] 82388666 168274320 /nfs/dbraw/zinc/27/43/20/168274320.db2.gz XENOQXKXJIWXNH-SNVBAGLBSA-N 0 2 192.262 1.140 10 0 ADAELN COc1cccc2c1C[N@H+](C)C[C@@H]2[NH3+] 82388667 168274672 /nfs/dbraw/zinc/27/46/72/168274672.db2.gz XENOQXKXJIWXNH-JTQLQIEISA-N 0 2 192.262 1.140 10 0 ADAELN COc1cc[nH+]cc1/C=C/C(=O)[O-] 34213837 168279860 /nfs/dbraw/zinc/27/98/60/168279860.db2.gz HXEONJGYWDQKRO-NSCUHMNNSA-N 0 2 179.175 1.188 10 0 ADAELN COc1c[nH+]c(C(=O)[O-])cc1C 82402732 168280072 /nfs/dbraw/zinc/28/00/72/168280072.db2.gz WEMCNLOKUHMLBW-UHFFFAOYSA-N 0 2 167.164 1.097 10 0 ADAELN COc1ncnc2n[nH]c(Cl)c12 89222616 168288168 /nfs/dbraw/zinc/28/81/68/168288168.db2.gz XBSGJRSJBASNEQ-UHFFFAOYSA-N 0 2 184.586 1.015 10 0 ADAELN CSc1nc(CF)c(F)c(=O)[nH]1 8306845 168313911 /nfs/dbraw/zinc/31/39/11/168313911.db2.gz RZPUIPUJBWMERJ-UHFFFAOYSA-N 0 2 192.190 1.100 10 0 ADAELN CSc1nc(C)c(Cl)c(=O)[nH]1 17302277 168315125 /nfs/dbraw/zinc/31/51/25/168315125.db2.gz VJVKERKTPVPFEJ-UHFFFAOYSA-N 0 2 190.655 1.866 10 0 ADAELN CSc1nc(Cl)c(F)c(=O)[nH]1 299888982 168315149 /nfs/dbraw/zinc/31/51/49/168315149.db2.gz BMAZTXOXJJIHHX-UHFFFAOYSA-N 0 2 194.618 1.697 10 0 ADAELN C[C@@H](C(=O)[O-])c1[nH+]cc2n1CCCC2 82387281 168328753 /nfs/dbraw/zinc/32/87/53/168328753.db2.gz HRCMDMVAADHVDZ-SSDOTTSWSA-N 0 2 194.234 1.408 10 0 ADAELN C[C@@H](C(=O)[O-])n1c[nH+]c(C(C)(C)C)c1 82385805 168329139 /nfs/dbraw/zinc/32/91/39/168329139.db2.gz OBYCALDEQPZYTF-ZETCQYMHSA-N 0 2 196.250 1.826 10 0 ADAELN C[C@@H](C(=O)[O-])c1cn2c([nH+]1)CCCC2 82387288 168329972 /nfs/dbraw/zinc/32/99/72/168329972.db2.gz ZQWWOYLFDMTLKE-SSDOTTSWSA-N 0 2 194.234 1.408 10 0 ADAELN C[C@@H](C(=O)[O-])c1[nH]c2c([nH+]1)CCCC2 76121596 168330219 /nfs/dbraw/zinc/33/02/19/168330219.db2.gz YYSWQQUANDJTMG-ZCFIWIBFSA-N 0 2 194.234 1.477 10 0 ADAELN C[C@@H](CC(=O)[O-])Cc1[nH+]ccn1C 82395359 168333530 /nfs/dbraw/zinc/33/35/30/168333530.db2.gz RKZZUTWORXQVFD-SSDOTTSWSA-N 0 2 182.223 1.073 10 0 ADAELN C[C@@H](CC(=O)[O-])c1ccc(N)[nH+]c1 75855398 168335233 /nfs/dbraw/zinc/33/52/33/168335233.db2.gz LAHCQTVDLHSMTR-LURJTMIESA-N 0 2 180.207 1.242 10 0 ADAELN C[C@@H](CC(=O)[O-])[NH2+]c1ccccc1O 5529914 168335661 /nfs/dbraw/zinc/33/56/61/168335661.db2.gz PUOIIRDLNKNURS-ZETCQYMHSA-N 0 2 195.218 1.667 10 0 ADAELN C[C@@H](CCC(=O)[O-])n1cc[nH+]c1 50956139 168336618 /nfs/dbraw/zinc/33/66/18/168336618.db2.gz JSLYBZIAZZWFOX-ZETCQYMHSA-N 0 2 168.196 1.309 10 0 ADAELN C[C@@H](C[NH2+]c1ccccc1O)C(=O)[O-] 384894 168347715 /nfs/dbraw/zinc/34/77/15/168347715.db2.gz VXPKXHGFYVGAPT-ZETCQYMHSA-N 0 2 195.218 1.525 10 0 ADAELN C[C@@H](C[NH2+]c1ccccc1)C(=O)[O-] 13355662 168348958 /nfs/dbraw/zinc/34/89/58/168348958.db2.gz RJCOXHXMDNJNMU-QMMMGPOBSA-N 0 2 179.219 1.819 10 0 ADAELN C[C@@H]1CC=CC[C@H]1[C@@H]1OC(=O)NC1=O 148192401 168414027 /nfs/dbraw/zinc/41/40/27/168414027.db2.gz LYDKISUHLMQEHT-PRJMDXOYSA-N 0 2 195.218 1.224 10 0 ADAELN C[C@@H]1CCc2cc(C(=O)[O-])c[nH+]c2C1 49806684 168443392 /nfs/dbraw/zinc/44/33/92/168443392.db2.gz SSQIMSWGDNGQCB-SSDOTTSWSA-N 0 2 191.230 1.905 10 0 ADAELN C[C@H](CCC(=O)[O-])n1cc[nH+]c1 50956141 168522696 /nfs/dbraw/zinc/52/26/96/168522696.db2.gz JSLYBZIAZZWFOX-SSDOTTSWSA-N 0 2 168.196 1.309 10 0 ADAELN Cc1c(Cl)c(O)cc(O)c1C=O 32302668 168710203 /nfs/dbraw/zinc/71/02/03/168710203.db2.gz PNYFAHZOTZFWGP-UHFFFAOYSA-N 0 2 186.594 1.872 10 0 in-vitro ADAELN Cc1cc(O)cc(S)c1 100687520 168773689 /nfs/dbraw/zinc/77/36/89/168773689.db2.gz XCAXEPBHJVBVJG-UHFFFAOYSA-N 0 2 140.207 1.989 10 0 ADAELN CC1=NN(C(C)C)C(=O)C1 116396751 168776563 /nfs/dbraw/zinc/77/65/63/168776563.db2.gz NBATWIZBZSGULY-UHFFFAOYSA-N 0 2 140.186 1.478 10 0 ADAELN Cc1[nH+]cc2sc(C(=O)[O-])cn12 82395398 168969211 /nfs/dbraw/zinc/96/92/11/168969211.db2.gz IUNYKTJVAOUVLW-UHFFFAOYSA-N 0 2 182.204 1.402 10 0 ADAELN Cc1[nH]oc(=O)c1C(=O)C(C)C 39113336 169001293 /nfs/dbraw/zinc/00/12/93/169001293.db2.gz BOVAYXPTWTVXLD-UHFFFAOYSA-N 0 2 169.180 1.527 10 0 ADAELN Cc1nc(=S)s[nH]1 6072147 169007889 /nfs/dbraw/zinc/00/78/89/169007889.db2.gz QPHZWABVAIGWHI-UHFFFAOYSA-N 0 2 132.213 1.135 10 0 ADAELN Cc1oc2cc(O)ccc2c(=O)c1O 206792979 169009267 /nfs/dbraw/zinc/00/92/67/169009267.db2.gz KAKSISCQBZCYTG-UHFFFAOYSA-N 0 2 192.170 1.513 10 0 ADAELN Cc1oc2cc(O)ccc2c(=O)c1N 39119524 169009413 /nfs/dbraw/zinc/00/94/13/169009413.db2.gz GTKONASVFRMEEA-UHFFFAOYSA-N 0 2 191.186 1.389 10 0 ADAELN Cc1o[nH]c(=O)c1CC(C)C 39112947 169013367 /nfs/dbraw/zinc/01/33/67/169013367.db2.gz GSNQTCJWOQXNHI-UHFFFAOYSA-N 0 2 155.197 1.887 10 0 ADAELN Cn1cc[nH+]c1C1(C(=O)[O-])CCCC1 82894251 169052858 /nfs/dbraw/zinc/05/28/58/169052858.db2.gz ALZQTWQARZYLRU-UHFFFAOYSA-N 0 2 194.234 1.317 10 0 ADAELN Cn1cnc2cc(S)ccc21 77261521 169058163 /nfs/dbraw/zinc/05/81/63/169058163.db2.gz SHNBXZSBCKMFBA-UHFFFAOYSA-N 0 2 164.233 1.862 10 0 ADAELN Cn1ncc2cc(S)ccc21 88189896 169065098 /nfs/dbraw/zinc/06/50/98/169065098.db2.gz XWBFBVNWYSDXRA-UHFFFAOYSA-N 0 2 164.233 1.862 10 0 ADAELN FC(F)(F)Cc1n[nH]c(=S)o1 34964344 169072043 /nfs/dbraw/zinc/07/20/43/169072043.db2.gz CEERHFDDOJHNPT-UHFFFAOYSA-N 0 2 184.142 1.463 10 0 ADAELN NC(=S)c1cccc(F)c1O 83340054 169167610 /nfs/dbraw/zinc/16/76/10/169167610.db2.gz PCFREHPUVKMHEI-UHFFFAOYSA-N 0 2 171.196 1.166 10 0 ADAELN NC(=S)c1nc2cccnc2s1 75851821 169167645 /nfs/dbraw/zinc/16/76/45/169167645.db2.gz BVURXUSGXMQFAQ-UHFFFAOYSA-N 0 2 195.272 1.326 10 0 ADAELN NC(=S)c1coc(-c2ccco2)n1 19723111 169167693 /nfs/dbraw/zinc/16/76/93/169167693.db2.gz HVRYZTPCFSZHOT-UHFFFAOYSA-N 0 2 194.215 1.569 10 0 ADAELN NC(=S)c1cnc(Cl)s1 95931707 169167809 /nfs/dbraw/zinc/16/78/09/169167809.db2.gz WJHOTWKWUGVRIA-UHFFFAOYSA-N 0 2 178.669 1.431 10 0 ADAELN NC(=S)c1ccnc(Cl)c1F 83341591 169167823 /nfs/dbraw/zinc/16/78/23/169167823.db2.gz CTYPUDUJCYROEG-UHFFFAOYSA-N 0 2 190.630 1.508 10 0 ADAELN NC(=S)c1cnc(C2CC2)s1 82416677 169167979 /nfs/dbraw/zinc/16/79/79/169167979.db2.gz RYTIMQQMMFRYEP-UHFFFAOYSA-N 0 2 184.289 1.655 10 0 ADAELN NC(=S)c1ccnc(NC2CC2)c1 19514187 169168059 /nfs/dbraw/zinc/16/80/59/169168059.db2.gz SOVWWAITIZUTTG-UHFFFAOYSA-N 0 2 193.275 1.290 10 0 ADAELN NC(=S)c1cn2cccc(F)c2n1 82695964 169168123 /nfs/dbraw/zinc/16/81/23/169168123.db2.gz SLRYZONCNIPAQS-UHFFFAOYSA-N 0 2 195.222 1.108 10 0 ADAELN NC(=S)c1nc2ccncc2s1 75851820 169168146 /nfs/dbraw/zinc/16/81/46/169168146.db2.gz AEDRUOGWJNFENO-UHFFFAOYSA-N 0 2 195.272 1.326 10 0 ADAELN NC(=S)c1nc2ccccc2s1 45237430 169168185 /nfs/dbraw/zinc/16/81/85/169168185.db2.gz WDAPIKXNVBUCTJ-UHFFFAOYSA-N 0 2 194.284 1.931 10 0 ADAELN NC(=S)c1ccncc1Cl 83340146 169168186 /nfs/dbraw/zinc/16/81/86/169168186.db2.gz RJSIMMXQFDKBBI-UHFFFAOYSA-N 0 2 172.640 1.369 10 0 ADAELN NC(=S)c1cnc2ccccc2n1 83341460 169168187 /nfs/dbraw/zinc/16/81/87/169168187.db2.gz AVOLDONQTQBLNB-UHFFFAOYSA-N 0 2 189.243 1.264 10 0 ADAELN NC(=S)c1ncc2sccn12 75851855 169168267 /nfs/dbraw/zinc/16/82/67/169168267.db2.gz YINRNGDUQVOEBD-UHFFFAOYSA-N 0 2 183.261 1.030 10 0 ADAELN NC(F)(F)C(F)(F)F 33961384 169168320 /nfs/dbraw/zinc/16/83/20/169168320.db2.gz UJSYFXJFBPRSFQ-UHFFFAOYSA-N 0 2 135.035 1.100 10 0 ADAELN NC(=S)c1cn2cc(F)ccc2n1 36226547 169168350 /nfs/dbraw/zinc/16/83/50/169168350.db2.gz KQJYACLKOFFFGR-UHFFFAOYSA-N 0 2 195.222 1.108 10 0 ADAELN NC(=S)c1cccc(F)c1F 83340158 169168442 /nfs/dbraw/zinc/16/84/42/169168442.db2.gz FOZQZRBSXLZPJT-UHFFFAOYSA-N 0 2 173.187 1.599 10 0 ADAELN NC(=S)c1nc2c(s1)CCCC2 75851809 169168534 /nfs/dbraw/zinc/16/85/34/169168534.db2.gz DBEAVQGBCRXPIZ-UHFFFAOYSA-N 0 2 198.316 1.656 10 0 ADAELN NNc1nnc(-c2ccco2)s1 28003291 169239358 /nfs/dbraw/zinc/23/93/58/169239358.db2.gz LNVKQXPYMNVLJD-UHFFFAOYSA-N 0 2 182.208 1.084 10 0 ADAELN NNc1nnc(-c2cccs2)s1 28000180 169239765 /nfs/dbraw/zinc/23/97/65/169239765.db2.gz XMGNJZJERMHJQR-UHFFFAOYSA-N 0 2 198.276 1.552 10 0 ADAELN [NH3+][C@@H](CC1CCCC1)[P@@](=O)([O-])O 39114509 169243376 /nfs/dbraw/zinc/24/33/76/169243376.db2.gz MMVCSDIPNVCQHL-SSDOTTSWSA-N 0 2 193.183 1.029 10 0 ADAELN [NH3+][C@@H](CC1CCCC1)[P@](=O)([O-])O 39114509 169243378 /nfs/dbraw/zinc/24/33/78/169243378.db2.gz MMVCSDIPNVCQHL-SSDOTTSWSA-N 0 2 193.183 1.029 10 0 ADAELN [NH3+][C@@H](C1CCCCC1)[P@@](=O)([O-])O 2388355 169243552 /nfs/dbraw/zinc/24/35/52/169243552.db2.gz OOGDWWCJEPHBDQ-SSDOTTSWSA-N 0 2 193.183 1.029 10 0 in-vitro ADAELN [NH3+][C@@H](C1CCCCC1)[P@](=O)([O-])O 2388355 169243554 /nfs/dbraw/zinc/24/35/54/169243554.db2.gz OOGDWWCJEPHBDQ-SSDOTTSWSA-N 0 2 193.183 1.029 10 0 in-vitro ADAELN [NH3+][C@H](C(=O)[O-])c1ccc(S)cc1 72191056 169261829 /nfs/dbraw/zinc/26/18/29/169261829.db2.gz BWWNZBARGORALM-ZETCQYMHSA-N 0 2 183.232 1.060 10 0 ADAELN [NH3+][C@H](C(=O)[O-])c1cccc(S)c1 72191057 169262008 /nfs/dbraw/zinc/26/20/08/169262008.db2.gz GFGIBJARODJESE-ZETCQYMHSA-N 0 2 183.232 1.060 10 0 ADAELN [NH3+][C@H](C(=O)[O-])c1ccccc1S 72191055 169263944 /nfs/dbraw/zinc/26/39/44/169263944.db2.gz AXAQYNMJWKYSOS-ZETCQYMHSA-N 0 2 183.232 1.060 10 0 ADAELN [NH3+][C@H](C1CCCCC1)[P@@](=O)([O-])O 34562609 169263958 /nfs/dbraw/zinc/26/39/58/169263958.db2.gz OOGDWWCJEPHBDQ-ZETCQYMHSA-N 0 2 193.183 1.029 10 0 ADAELN [NH3+][C@H](C1CCCCC1)[P@](=O)([O-])O 34562609 169263959 /nfs/dbraw/zinc/26/39/59/169263959.db2.gz OOGDWWCJEPHBDQ-ZETCQYMHSA-N 0 2 193.183 1.029 10 0 ADAELN [NH3+][C@H](CC1CCCC1)[P@@](=O)([O-])O 39114508 169264223 /nfs/dbraw/zinc/26/42/23/169264223.db2.gz MMVCSDIPNVCQHL-ZETCQYMHSA-N 0 2 193.183 1.029 10 0 ADAELN [NH3+][C@H](CC1CCCC1)[P@](=O)([O-])O 39114508 169264224 /nfs/dbraw/zinc/26/42/24/169264224.db2.gz MMVCSDIPNVCQHL-ZETCQYMHSA-N 0 2 193.183 1.029 10 0 ADAELN Nc1cc(=O)c(-c2ccccc2)n[nH]1 2551275 169283881 /nfs/dbraw/zinc/28/38/81/169283881.db2.gz MSGFHXYDTWWMSV-UHFFFAOYSA-N 0 2 187.202 1.019 10 0 ADAELN Nc1cc(C=O)ccc1S 34247517 169285086 /nfs/dbraw/zinc/28/50/86/169285086.db2.gz HDDSZPGQRRVXCR-UHFFFAOYSA-N 0 2 153.206 1.370 10 0 ADAELN Nc1cc(O)ccc1S 39118664 169287939 /nfs/dbraw/zinc/28/79/39/169287939.db2.gz QDWFGBIFPMJUST-UHFFFAOYSA-N 0 2 141.195 1.263 10 0 ADAELN Nc1cc2c(s1)Cc1[nH]cnc1-2 107098221 169288803 /nfs/dbraw/zinc/28/88/03/169288803.db2.gz UHZTYOVASPIFSL-UHFFFAOYSA-N 0 2 177.232 1.625 10 0 ADAELN Nc1cc2c(cc1S)NC(=O)CC2 35356293 169288924 /nfs/dbraw/zinc/28/89/24/169288924.db2.gz UQCBAUSHNPNSAS-UHFFFAOYSA-N 0 2 194.259 1.442 10 0 ADAELN Nc1cc2[nH]ncc2cc1S 82728852 169289239 /nfs/dbraw/zinc/28/92/39/169289239.db2.gz SFBZPIIADFIJQL-UHFFFAOYSA-N 0 2 165.221 1.434 10 0 ADAELN Nc1cc2n[nH]cc2cc1S 82728852 169289241 /nfs/dbraw/zinc/28/92/41/169289241.db2.gz SFBZPIIADFIJQL-UHFFFAOYSA-N 0 2 165.221 1.434 10 0 ADAELN [NH3+]c1cc2c(c(C(=O)[O-])c1)NCCC2 21297607 169289295 /nfs/dbraw/zinc/28/92/95/169289295.db2.gz ZKPPAETZFKVEHX-UHFFFAOYSA-N 0 2 192.218 1.325 10 0 ADAELN Nc1cc2c(c(C(=O)[O-])c1)[NH2+]CCC2 21297607 169289297 /nfs/dbraw/zinc/28/92/97/169289297.db2.gz ZKPPAETZFKVEHX-UHFFFAOYSA-N 0 2 192.218 1.325 10 0 ADAELN Nc1cc2c(cc1S)CCC(=O)N2 34727157 169289522 /nfs/dbraw/zinc/28/95/22/169289522.db2.gz GJARKFZMVGVHEB-UHFFFAOYSA-N 0 2 194.259 1.442 10 0 ADAELN Nc1cc2c(cc1S)NC(=O)C2 35345871 169289534 /nfs/dbraw/zinc/28/95/34/169289534.db2.gz NJFNPQVQKURNSO-UHFFFAOYSA-N 0 2 180.232 1.052 10 0 ADAELN Nc1ccc(-c2cc(=O)[nH]o2)cc1 82868844 169290432 /nfs/dbraw/zinc/29/04/32/169290432.db2.gz SLZKGNNYUKLMKO-UHFFFAOYSA-N 0 2 176.175 1.629 10 0 ADAELN Nc1ccc(SCCC(=O)[O-])c[nH+]1 41116113 169293700 /nfs/dbraw/zinc/29/37/00/169293700.db2.gz BILKNWSFEJARAO-UHFFFAOYSA-N 0 2 198.247 1.231 10 0 ADAELN Nc1ccc2cc[nH+]c(C(=O)[O-])c2c1 82766789 169294922 /nfs/dbraw/zinc/29/49/22/169294922.db2.gz QFGVAPOYBZCNBN-UHFFFAOYSA-N 0 2 188.186 1.515 10 0 ADAELN Nc1cccc2cc[nH+]c(C(=O)[O-])c12 82766794 169297751 /nfs/dbraw/zinc/29/77/51/169297751.db2.gz MUWRQNCHMOKGAX-UHFFFAOYSA-N 0 2 188.186 1.515 10 0 ADAELN Nc1csc(Nc2ncccn2)n1 72416049 169303225 /nfs/dbraw/zinc/30/32/25/169303225.db2.gz XOHFSMPEEPIOKM-UHFFFAOYSA-N 0 2 193.235 1.259 10 0 ADAELN Nc1coc2cc(O)ccc2c1=O 196215735 169303854 /nfs/dbraw/zinc/30/38/54/169303854.db2.gz BOFURJQRBGMOMJ-UHFFFAOYSA-N 0 2 177.159 1.081 10 0 ADAELN Nc1[nH+]c(C(=O)[O-])cc2ccccc12 36951604 169304559 /nfs/dbraw/zinc/30/45/59/169304559.db2.gz BAQXODNXYZIBGN-UHFFFAOYSA-N 0 2 188.186 1.515 10 0 ADAELN Nc1nc(=S)[nH]c2n[nH]cc12 89222625 169304615 /nfs/dbraw/zinc/30/46/15/169304615.db2.gz KZXIDURZPHDLSW-UHFFFAOYSA-N 0 2 167.197 1.319 10 0 ADAELN Nc1nc(Cl)c(Cl)c(=O)[nH]1 299889454 169305789 /nfs/dbraw/zinc/30/57/89/169305789.db2.gz JPRIGHOLFNODLA-UHFFFAOYSA-N 0 2 179.994 1.071 10 0 ADAELN O=C(Cc1ccco1)C(F)(F)F 2579847 169323410 /nfs/dbraw/zinc/32/34/10/169323410.db2.gz KPPVCIIQKVMPKM-UHFFFAOYSA-N 0 2 178.109 1.954 10 0 ADAELN O=C([O-])/C=C/c1cn2ccccc2[nH+]1 41581477 169334636 /nfs/dbraw/zinc/33/46/36/169334636.db2.gz MBZYDRHKYXWPRE-SNAWJCMRSA-N 0 2 188.186 1.432 10 0 ADAELN O=C([O-])/C=C\c1cn2ccccc2[nH+]1 212579821 169334992 /nfs/dbraw/zinc/33/49/92/169334992.db2.gz MBZYDRHKYXWPRE-PLNGDYQASA-N 0 2 188.186 1.432 10 0 ADAELN O=C([O-])C1CCC(n2cc[nH+]c2)CC1 82387400 169336866 /nfs/dbraw/zinc/33/68/66/169336866.db2.gz ZNUKDKJRKSAJTC-UHFFFAOYSA-N 0 2 194.234 1.699 10 0 ADAELN O=C([O-])CCCCCn1cc[nH+]c1 39296089 169337157 /nfs/dbraw/zinc/33/71/57/169337157.db2.gz FTCIWLAWOWUQBL-UHFFFAOYSA-N 0 2 182.223 1.528 10 0 ADAELN O=C([O-])CCCCCCc1c[nH]c[nH+]1 40466274 169337356 /nfs/dbraw/zinc/33/73/56/169337356.db2.gz LQEFGBUOHHQVCS-UHFFFAOYSA-N 0 2 196.250 1.987 10 0 ADAELN O=C([O-])CCCCCCc1c[nH+]c[nH]1 40466274 169337358 /nfs/dbraw/zinc/33/73/58/169337358.db2.gz LQEFGBUOHHQVCS-UHFFFAOYSA-N 0 2 196.250 1.987 10 0 ADAELN O=C([O-])CCCCCCn1cc[nH+]c1 38337191 169337876 /nfs/dbraw/zinc/33/78/76/169337876.db2.gz KZUXSHYAXPMDNJ-UHFFFAOYSA-N 0 2 196.250 1.918 10 0 ADAELN O=C([O-])CC[NH2+]c1ccc(O)cc1 25500166 169338337 /nfs/dbraw/zinc/33/83/37/169338337.db2.gz SLVUHKJYTSTDGW-UHFFFAOYSA-N 0 2 181.191 1.279 10 0 ADAELN O=C([O-])CCc1ccc2[nH+]ccn2c1 82882415 169339563 /nfs/dbraw/zinc/33/95/63/169339563.db2.gz AVVLQVVVLKNGGX-UHFFFAOYSA-N 0 2 190.202 1.352 10 0 ADAELN O=C([O-])CCc1[nH+]cn2ccsc12 82385861 169339749 /nfs/dbraw/zinc/33/97/49/169339749.db2.gz ZPKBDWUTOMOAPU-UHFFFAOYSA-N 0 2 196.231 1.413 10 0 ADAELN O=C([O-])CCc1[nH+]ccc2c1CCO2 82388445 169339793 /nfs/dbraw/zinc/33/97/93/169339793.db2.gz IYISZWQERYDNEO-UHFFFAOYSA-N 0 2 193.202 1.034 10 0 ADAELN O=C([O-])CCc1[nH+]cc2sccn12 71478882 169339992 /nfs/dbraw/zinc/33/99/92/169339992.db2.gz CHHKSEUTVIKYMA-UHFFFAOYSA-N 0 2 196.231 1.413 10 0 ADAELN O=C([O-])CCc1c[nH+]c2ccccn12 31973068 169340378 /nfs/dbraw/zinc/34/03/78/169340378.db2.gz SYSGIRAGDWJRMW-UHFFFAOYSA-N 0 2 190.202 1.352 10 0 ADAELN O=C([O-])CCc1[nH]c2c([nH+]1)CCCC2 49811346 169340591 /nfs/dbraw/zinc/34/05/91/169340591.db2.gz JLVIJFPOABHLCG-UHFFFAOYSA-N 0 2 194.234 1.306 10 0 ADAELN O=C([O-])COc1ccc2[nH]c[nH+]c2c1 26439982 169342028 /nfs/dbraw/zinc/34/20/28/169342028.db2.gz XCUTYIJEELKVEC-UHFFFAOYSA-N 0 2 192.174 1.026 10 0 ADAELN O=C([O-])Cc1cn(C2CCCC2)c[nH+]1 82530784 169344051 /nfs/dbraw/zinc/34/40/51/169344051.db2.gz NRCJJBREZGICIE-UHFFFAOYSA-N 0 2 194.234 1.625 10 0 ADAELN O=C([O-])Cc1cn2c[nH+]cc2s1 82395392 169344306 /nfs/dbraw/zinc/34/43/06/169344306.db2.gz LECCKZXFGWIVIE-UHFFFAOYSA-N 0 2 182.204 1.023 10 0 ADAELN O=C(O)OCCc1cc[nH]c1 45802938 169344716 /nfs/dbraw/zinc/34/47/16/169344716.db2.gz JWOCLQCLEUUINF-UHFFFAOYSA-N 0 2 155.153 1.252 10 0 ADAELN O=C([O-])Nc1ccc2[nH]c[nH+]c2c1 95922922 169344883 /nfs/dbraw/zinc/34/48/83/169344883.db2.gz MWJHPKIZGAOHGK-UHFFFAOYSA-N 0 2 177.163 1.653 10 0 ADAELN O=C([O-])Nc1cn2ccccc2[nH+]1 100721002 169345102 /nfs/dbraw/zinc/34/51/02/169345102.db2.gz DJXHRTVOVPLXNH-UHFFFAOYSA-N 0 2 177.163 1.424 10 0 ADAELN O=C([O-])Cc1[nH+]cc2sccn12 82395397 169345235 /nfs/dbraw/zinc/34/52/35/169345235.db2.gz HLJCTLNVGXVONJ-UHFFFAOYSA-N 0 2 182.204 1.023 10 0 ADAELN O=C([O-])[C@@H]1CCC[C@H]1n1cc[nH+]c1 62757414 169346941 /nfs/dbraw/zinc/34/69/41/169346941.db2.gz YYMUJZHASIPPNX-HTQZYQBOSA-N 0 2 180.207 1.309 10 0 ADAELN O=C([O-])[C@@H]1CCC[C@@H]1n1cc[nH+]c1 62757415 169347152 /nfs/dbraw/zinc/34/71/52/169347152.db2.gz YYMUJZHASIPPNX-SFYZADRCSA-N 0 2 180.207 1.309 10 0 ADAELN O=C([O-])[C@@H]1C[NH2+]c2ccc(O)cc2C1 82389897 169348847 /nfs/dbraw/zinc/34/88/47/169348847.db2.gz UQYKPSNOSKCFBH-ZETCQYMHSA-N 0 2 193.202 1.061 10 0 ADAELN O=C([O-])[C@@H]1Cc2[nH+]c(C3CC3)cn2C1 82388923 169349722 /nfs/dbraw/zinc/34/97/22/169349722.db2.gz BGRSGYWEBGEXII-SSDOTTSWSA-N 0 2 192.218 1.017 10 0 ADAELN O=C([O-])[C@@H]1[NH2+][C@H](c2ccoc2)CS1 34926012 169350296 /nfs/dbraw/zinc/35/02/96/169350296.db2.gz LCJPKRGZEOBFDV-NKWVEPMBSA-N 0 2 199.231 1.068 10 0 ADAELN O=C([O-])[C@@H]1[NH2+][C@@H](c2ccoc2)CS1 34926013 169350406 /nfs/dbraw/zinc/35/04/06/169350406.db2.gz LCJPKRGZEOBFDV-RNFRBKRXSA-N 0 2 199.231 1.068 10 0 ADAELN O=C([O-])[C@H]1CCC[C@@H]1n1cc[nH+]c1 62757413 169351661 /nfs/dbraw/zinc/35/16/61/169351661.db2.gz YYMUJZHASIPPNX-YUMQZZPRSA-N 0 2 180.207 1.309 10 0 ADAELN O=C([O-])[C@H]1CCC[C@H]1n1cc[nH+]c1 62757412 169352866 /nfs/dbraw/zinc/35/28/66/169352866.db2.gz YYMUJZHASIPPNX-JGVFFNPUSA-N 0 2 180.207 1.309 10 0 ADAELN O=C([O-])[C@H]1C[NH2+]c2ccc(O)cc2C1 82389898 169353686 /nfs/dbraw/zinc/35/36/86/169353686.db2.gz UQYKPSNOSKCFBH-SSDOTTSWSA-N 0 2 193.202 1.061 10 0 ADAELN O=C([O-])[C@H]1[NH2+][C@H](c2ccoc2)CS1 34926014 169354389 /nfs/dbraw/zinc/35/43/89/169354389.db2.gz LCJPKRGZEOBFDV-BQBZGAKWSA-N 0 2 199.231 1.068 10 0 ADAELN O=C([O-])[C@H]1[NH2+][C@@H](c2ccoc2)CS1 34926015 169354405 /nfs/dbraw/zinc/35/44/05/169354405.db2.gz LCJPKRGZEOBFDV-RQJHMYQMSA-N 0 2 199.231 1.068 10 0 ADAELN O=C([O-])[C@H]1Cc2[nH+]c(C3CC3)cn2C1 82388924 169354474 /nfs/dbraw/zinc/35/44/74/169354474.db2.gz BGRSGYWEBGEXII-ZETCQYMHSA-N 0 2 192.218 1.017 10 0 ADAELN O=C([O-])c1c[nH]c(CC2CC2)[nH+]1 82403173 169355478 /nfs/dbraw/zinc/35/54/78/169355478.db2.gz TXBOSVPTBIVQDK-UHFFFAOYSA-N 0 2 166.180 1.060 10 0 ADAELN O=C([O-])c1cc(-n2cc[nH+]c2)cs1 20446384 169355894 /nfs/dbraw/zinc/35/58/94/169355894.db2.gz BRXZYVMTMPZQJK-UHFFFAOYSA-N 0 2 194.215 1.632 10 0 ADAELN O=C([O-])c1cc(OC2CC2)cc[nH+]1 95719633 169356921 /nfs/dbraw/zinc/35/69/21/169356921.db2.gz ZGMQNVBKCQBPPP-UHFFFAOYSA-N 0 2 179.175 1.321 10 0 ADAELN O=C([O-])c1cc2c[nH+]c3cccc1n23 75577067 169357215 /nfs/dbraw/zinc/35/72/15/169357215.db2.gz CGDBGWCWGYXWDS-UHFFFAOYSA-N 0 2 186.170 1.624 10 0 ADAELN O=C([O-])c1cc2[nH+]cc3cccc1n32 75577066 169357353 /nfs/dbraw/zinc/35/73/53/169357353.db2.gz LBUDNEPYRIWVRC-UHFFFAOYSA-N 0 2 186.170 1.624 10 0 ADAELN O=C([O-])c1ccc(-n2cc[nH+]c2)s1 20446445 169357777 /nfs/dbraw/zinc/35/77/77/169357777.db2.gz WLUNTGCBIMEGEQ-UHFFFAOYSA-N 0 2 194.215 1.632 10 0 ADAELN O=C([O-])c1cccc(NC2CC2)[nH+]1 51041799 169358799 /nfs/dbraw/zinc/35/87/99/169358799.db2.gz QJXYJTPLQXEYJF-UHFFFAOYSA-N 0 2 178.191 1.354 10 0 ADAELN O=C([O-])c1c[nH+]c2c(c1)NCCC2 82397941 169359160 /nfs/dbraw/zinc/35/91/60/169359160.db2.gz NTNIJIWQYLFWTN-UHFFFAOYSA-N 0 2 178.191 1.138 10 0 ADAELN O=C([O-])c1cn2c[nH+]cc2s1 82402191 169359190 /nfs/dbraw/zinc/35/91/90/169359190.db2.gz FHFWBPXLRBXAHW-UHFFFAOYSA-N 0 2 168.177 1.094 10 0 ADAELN O=C([O-])c1c[nH]c([C@H]2CCCOC2)[nH+]1 82389864 169359483 /nfs/dbraw/zinc/35/94/83/169359483.db2.gz ZLTRFJZUSWRTSB-LURJTMIESA-N 0 2 196.206 1.002 10 0 ADAELN O=C([O-])c1cn(Cc2ccco2)c[nH+]1 82530539 169359644 /nfs/dbraw/zinc/35/96/44/169359644.db2.gz IEOBFWFSKTYEKI-UHFFFAOYSA-N 0 2 192.174 1.223 10 0 ADAELN O=C([O-])c1c[nH]c([C@@H]2CCCOC2)[nH+]1 82389863 169359844 /nfs/dbraw/zinc/35/98/44/169359844.db2.gz ZLTRFJZUSWRTSB-ZCFIWIBFSA-N 0 2 196.206 1.002 10 0 ADAELN O=C([O-])c1cn2c([nH+]1)CCCCC2 82396718 169359876 /nfs/dbraw/zinc/35/98/76/169359876.db2.gz PXDPEZDTVHOBDQ-UHFFFAOYSA-N 0 2 180.207 1.308 10 0 ADAELN O=C([O-])c1c[nH]c(C2CCOCC2)[nH+]1 52177642 169359972 /nfs/dbraw/zinc/35/99/72/169359972.db2.gz DZXKWZKTIUIXJU-UHFFFAOYSA-N 0 2 196.206 1.002 10 0 ADAELN O=C([O-])c1c[nH+]ccc1OC1CC1 95720771 169361102 /nfs/dbraw/zinc/36/11/02/169361102.db2.gz VFTVKBIYUZNEKX-UHFFFAOYSA-N 0 2 179.175 1.321 10 0 ADAELN O=C(c1ccc(O)cn1)C(F)(F)F 95761332 169362760 /nfs/dbraw/zinc/36/27/60/169362760.db2.gz PILWRTXZQAEEQX-UHFFFAOYSA-N 0 2 191.108 1.532 10 0 ADAELN O=C1C=CC([C@H]2CCCCO2)O1 3644512 169367414 /nfs/dbraw/zinc/36/74/14/169367414.db2.gz NLYACRFEAFZTNA-SFYZADRCSA-N 0 2 168.192 1.037 10 0 ADAELN O=C1C=CC(c2cccs2)O1 83963069 169367667 /nfs/dbraw/zinc/36/76/67/169367667.db2.gz FAMSNKDTGORBOK-ZCFIWIBFSA-N 0 2 166.201 1.902 10 0 ADAELN O=C1C=C[C@H](c2cccs2)O1 83963069 169367669 /nfs/dbraw/zinc/36/76/69/169367669.db2.gz FAMSNKDTGORBOK-ZCFIWIBFSA-N 0 2 166.201 1.902 10 0 ADAELN O=C1C=CC(c2cccs2)O1 83963068 169367681 /nfs/dbraw/zinc/36/76/81/169367681.db2.gz FAMSNKDTGORBOK-LURJTMIESA-N 0 2 166.201 1.902 10 0 ADAELN O=C1C=C[C@@H](c2cccs2)O1 83963068 169367683 /nfs/dbraw/zinc/36/76/83/169367683.db2.gz FAMSNKDTGORBOK-LURJTMIESA-N 0 2 166.201 1.902 10 0 ADAELN O=C1C=CC(NCc2ccccc2)O1 2577032 169367955 /nfs/dbraw/zinc/36/79/55/169367955.db2.gz ULGAESGGOXJTDT-JTQLQIEISA-N 0 2 189.214 1.215 10 0 ADAELN O=C1C=CC(Nc2ccco2)O1 2577031 169367960 /nfs/dbraw/zinc/36/79/60/169367960.db2.gz NMJUKPMGQRXPBT-SSDOTTSWSA-N 0 2 165.148 1.131 10 0 ADAELN O=c1cc(CF)[nH]n1-c1ccccc1 26466621 169368077 /nfs/dbraw/zinc/36/80/77/169368077.db2.gz PKWTYORELMCWPR-UHFFFAOYSA-N 0 2 192.193 1.749 10 0 ADAELN O=C1CC(=O)c2sccc21 136060169 169368958 /nfs/dbraw/zinc/36/89/58/169368958.db2.gz ASZVXHKCNHBASK-UHFFFAOYSA-N 0 2 152.174 1.517 10 0 ADAELN O=C1CCOc2ccc(S)cc2N1 77295760 169374775 /nfs/dbraw/zinc/37/47/75/169374775.db2.gz KDLQXTUHAGOKKV-UHFFFAOYSA-N 0 2 195.243 1.696 10 0 ADAELN O=C1C=C(O)c2ccccc2CC1 76600253 169376972 /nfs/dbraw/zinc/37/69/72/169376972.db2.gz YSVPJFPCAUPAHT-UHFFFAOYSA-N 0 2 174.199 1.775 10 0 ADAELN O=C1CN(O)c2ccccc21 39059134 169377612 /nfs/dbraw/zinc/37/76/12/169377612.db2.gz LQKGLZOMTXAOAP-UHFFFAOYSA-N 0 2 149.149 1.079 10 0 ADAELN O=C1CCc2cc(S)ccc2N1 21953478 169377819 /nfs/dbraw/zinc/37/78/19/169377819.db2.gz BXDVDIDSJBMUMU-UHFFFAOYSA-N 0 2 179.244 1.860 10 0 ADAELN O=Cc1cc(=O)cc(Cl)[nH]1 95763702 169403717 /nfs/dbraw/zinc/40/37/17/169403717.db2.gz GTWDWVRIBKKHDQ-UHFFFAOYSA-N 0 2 157.556 1.253 10 0 ADAELN O=c1cc2[nH][nH]c(O)c-2c(F)c1 14984153 169456287 /nfs/dbraw/zinc/45/62/87/169456287.db2.gz MKZFOCFISXFNCU-UHFFFAOYSA-N 0 2 168.127 1.113 10 0 ADAELN O=c1cc(F)cc2[nH][nH]c(O)c1-2 14984163 169456698 /nfs/dbraw/zinc/45/66/98/169456698.db2.gz YIQJBBAKQGVJMG-UHFFFAOYSA-N 0 2 168.127 1.113 10 0 ADAELN O=c1cc(-c2ccc(O)cc2)o[nH]1 82869322 169457092 /nfs/dbraw/zinc/45/70/92/169457092.db2.gz JHFYBBHJDRICQZ-UHFFFAOYSA-N 0 2 177.159 1.753 10 0 ADAELN Oc1ccccc1-c1n[nH]cc1O 75566124 169459494 /nfs/dbraw/zinc/45/94/94/169459494.db2.gz ZEPWPRUGTSETSC-UHFFFAOYSA-N 0 2 176.175 1.488 10 0 ADAELN Oc1c(F)cc(F)c(F)c1F 3861426 171010150 /nfs/dbraw/zinc/01/01/50/171010150.db2.gz GCKYBDRJPCSUAP-UHFFFAOYSA-N 0 2 166.073 1.949 10 0 ADAELN O=c1[nH]cnnc1-c1ccccc1 4403431 171013098 /nfs/dbraw/zinc/01/30/98/171013098.db2.gz MVAQKCBXFGRWER-UHFFFAOYSA-N 0 2 173.175 1.244 10 0 ADAELN Nc1c(C(=O)[O-])ccc2c[nH+]ccc12 20475939 171039392 /nfs/dbraw/zinc/03/93/92/171039392.db2.gz JWRURRCJRVZLMA-UHFFFAOYSA-N 0 2 188.186 1.515 10 0 ADAELN CCNC(=O)c1ccc(S)cc1 148591825 344056409 /nfs/dbraw/zinc/05/64/09/344056409.db2.gz UCCQDYFPZNBJHK-UHFFFAOYSA-N 0 2 181.260 1.725 10 0 ADAELN O=C1NC(=O)[C@H](c2ccc(F)cc2)O1 27874032 171046541 /nfs/dbraw/zinc/04/65/41/171046541.db2.gz AUIHFDZXLSJZED-ZETCQYMHSA-N 0 2 195.149 1.133 10 0 ADAELN O=C1NC(=O)[C@@H](c2ccc(F)cc2)O1 27874040 171046866 /nfs/dbraw/zinc/04/68/66/171046866.db2.gz AUIHFDZXLSJZED-SSDOTTSWSA-N 0 2 195.149 1.133 10 0 ADAELN Cc1ccccc1[C@@H]1OC(=O)NC1=O 27872573 171047135 /nfs/dbraw/zinc/04/71/35/171047135.db2.gz LKXXYQWSDWFHTD-QMMMGPOBSA-N 0 2 191.186 1.303 10 0 ADAELN C[S@@](=O)CC(=O)c1ccccc1 33505726 171051450 /nfs/dbraw/zinc/05/14/50/171051450.db2.gz MJYVAVACHZIDHQ-LBPRGKRZSA-N 0 2 182.244 1.248 10 0 ADAELN C[S@@](=O)C=C(O)c1ccccc1 33505726 171051452 /nfs/dbraw/zinc/05/14/52/171051452.db2.gz MJYVAVACHZIDHQ-LBPRGKRZSA-N 0 2 182.244 1.248 10 0 ADAELN C[NH2+]c1ccc(O)c(C(=O)[O-])c1 34885734 171057590 /nfs/dbraw/zinc/05/75/90/171057590.db2.gz VPYKBNTWFMYPKE-UHFFFAOYSA-N 0 2 167.164 1.132 10 0 ADAELN O=C([O-])CC1=[NH+]CCc2ccccc21 35576121 171059202 /nfs/dbraw/zinc/05/92/02/171059202.db2.gz DHEWATZGVNADNM-UHFFFAOYSA-N 0 2 189.214 1.507 10 0 ADAELN C[S@@](=O)C1=C(O)c2ccccc2C1 36372767 171060789 /nfs/dbraw/zinc/06/07/89/171060789.db2.gz DYVIUMHLYBTZGQ-RNCFNFMXSA-N 0 2 194.255 1.173 10 0 ADAELN C[S@@](=O)C1=C(O)c2ccccc2C1 36372769 171060956 /nfs/dbraw/zinc/06/09/56/171060956.db2.gz DYVIUMHLYBTZGQ-ZANVPECISA-N 0 2 194.255 1.173 10 0 ADAELN Cc1ccccc1-c1cc(=O)n(C)[nH]1 38283328 171069091 /nfs/dbraw/zinc/06/90/91/171069091.db2.gz AEVRKPAOWJSHDJ-UHFFFAOYSA-N 0 2 188.230 1.561 10 0 ADAELN Sc1cccc2nncn12 39124536 171076326 /nfs/dbraw/zinc/07/63/26/171076326.db2.gz UTCHTMQQXBZDOQ-UHFFFAOYSA-N 0 2 151.194 1.018 10 0 ADAELN O=C([O-])c1[nH+]ccc2cc(O)ccc12 39123262 171076446 /nfs/dbraw/zinc/07/64/46/171076446.db2.gz FVYHJADOPOUBBA-UHFFFAOYSA-N 0 2 189.170 1.639 10 0 ADAELN Nc1c(C(=O)O)[nH]c2ccccc12 39471369 171079914 /nfs/dbraw/zinc/07/99/14/171079914.db2.gz QZKUSZUPDCJFKZ-UHFFFAOYSA-N 0 2 176.175 1.448 10 0 ADAELN [NH3+]C1(c2n[nH]c(C3CC3)n2)CCCC1 41058728 171082242 /nfs/dbraw/zinc/08/22/42/171082242.db2.gz IKZXBKFLZBVXGD-UHFFFAOYSA-N 0 2 192.266 1.410 10 0 ADAELN O=c1cc(-c2cccnc2)o[nH]1 39113118 171084091 /nfs/dbraw/zinc/08/40/91/171084091.db2.gz MUUPDSVOQGYPQG-UHFFFAOYSA-N 0 2 162.148 1.442 10 0 ADAELN O=C([O-])c1cccc(C(=O)SO)[nH+]1 39117482 171084247 /nfs/dbraw/zinc/08/42/47/171084247.db2.gz IBURRZIBJPUIRA-UHFFFAOYSA-N 0 2 199.187 1.126 10 0 ADAELN O=C1NC(=O)[C@@H](c2ccsc2)O1 39350274 171089022 /nfs/dbraw/zinc/08/90/22/171089022.db2.gz YNPAMTVSUKRXBH-RXMQYKEDSA-N 0 2 183.188 1.056 10 0 ADAELN Cc1ccc2[nH]c(C(=O)O)c(N)c2c1 44909676 171091307 /nfs/dbraw/zinc/09/13/07/171091307.db2.gz SLMVPPXKDZBQMW-UHFFFAOYSA-N 0 2 190.202 1.757 10 0 ADAELN [O-][n+]1cccc2c(Cl)ccc(O)c21 45930495 171093044 /nfs/dbraw/zinc/09/30/44/171093044.db2.gz BXRYRGOCZCEJKW-UHFFFAOYSA-N 0 2 195.605 1.832 10 0 ADAELN O=c1ncc(Cl)c(Cl)[nH]1 45673070 171093080 /nfs/dbraw/zinc/09/30/80/171093080.db2.gz PCLPIVBWFUAAOQ-UHFFFAOYSA-N 0 2 164.979 1.489 10 0 ADAELN O=c1c(F)coc2cc(O)ccc12 45919158 171093359 /nfs/dbraw/zinc/09/33/59/171093359.db2.gz XMXDQSCPYPYQOL-UHFFFAOYSA-N 0 2 180.134 1.638 10 0 ADAELN Cc1cc[nH+]c(C(=O)[O-])c1C 59861578 171102292 /nfs/dbraw/zinc/10/22/92/171102292.db2.gz NBGSCFQLIWUDQU-UHFFFAOYSA-N 0 2 151.165 1.397 10 0 ADAELN O=c1[nH]nc(Cc2ccc(F)cc2)o1 70030578 171105510 /nfs/dbraw/zinc/10/55/10/171105510.db2.gz DFXZSKUETHKVFL-UHFFFAOYSA-N 0 2 194.165 1.505 10 0 ADAELN O=C([O-])c1[nH+]cn2ccnc(Cl)c12 89195491 171133431 /nfs/dbraw/zinc/13/34/31/171133431.db2.gz PBGWVWIACMTDRV-UHFFFAOYSA-N 0 2 197.581 1.081 10 0 ADAELN Sc1cccc2c[nH]nc12 89200490 171133622 /nfs/dbraw/zinc/13/36/22/171133622.db2.gz GXNKOCNKXFJAMQ-UHFFFAOYSA-N 0 2 150.206 1.852 10 0 ADAELN [S-]c1cc2c[nH+]cnc2[nH]1 89223772 171133748 /nfs/dbraw/zinc/13/37/48/171133748.db2.gz BPMYPTJSEBCQQY-UHFFFAOYSA-N 0 2 151.194 1.247 10 0 ADAELN Sc1cc2cncnc2[nH]1 89223772 171133750 /nfs/dbraw/zinc/13/37/50/171133750.db2.gz BPMYPTJSEBCQQY-UHFFFAOYSA-N 0 2 151.194 1.247 10 0 ADAELN Sc1cccc2c1NCC2 89210514 171133795 /nfs/dbraw/zinc/13/37/95/171133795.db2.gz OYKXNZQIJLKFAL-UHFFFAOYSA-N 0 2 151.234 1.943 10 0 ADAELN [S-]c1ccc2[nH+]ccn2c1 89201405 171133933 /nfs/dbraw/zinc/13/39/33/171133933.db2.gz DPVHIECMDSENJW-UHFFFAOYSA-N 0 2 150.206 1.623 10 0 ADAELN S=c1[nH]cnc2[nH]nc(Cl)c12 89222413 171134007 /nfs/dbraw/zinc/13/40/07/171134007.db2.gz FIWBTASDSHJWHV-UHFFFAOYSA-N 0 2 186.627 1.295 10 0 ADAELN [S-]c1cccn2cc[nH+]c12 89201514 171134130 /nfs/dbraw/zinc/13/41/30/171134130.db2.gz RHDFYFLHLNHILO-UHFFFAOYSA-N 0 2 150.206 1.623 10 0 ADAELN O=C([O-])c1[nH+]cccc1OC1CC1 95723490 171137367 /nfs/dbraw/zinc/13/73/67/171137367.db2.gz OGXGYHPHSNCVFH-UHFFFAOYSA-N 0 2 179.175 1.321 10 0 ADAELN O=C([O-])c1ccc2c([nH+]1)NCCS2 95933251 171140458 /nfs/dbraw/zinc/14/04/58/171140458.db2.gz NEJGGKXNNGPDAP-UHFFFAOYSA-N 0 2 196.231 1.297 10 0 ADAELN O=C(O)c1[nH]c2[nH]ccc(=O)c2c1F 95937142 171140889 /nfs/dbraw/zinc/14/08/89/171140889.db2.gz YVOSSRZVGVJCPM-UHFFFAOYSA-N 0 2 196.137 1.106 10 0 ADAELN [S-]c1cccc2[nH+]ccn12 100083648 171143749 /nfs/dbraw/zinc/14/37/49/171143749.db2.gz QMGHKOLMRYRDOJ-UHFFFAOYSA-N 0 2 150.206 1.623 10 0 ADAELN Cc1ccccc1C1=NNC(=O)C1 100127702 171143773 /nfs/dbraw/zinc/14/37/73/171143773.db2.gz GUQCIRDOEMVGAX-UHFFFAOYSA-N 0 2 174.203 1.219 10 0 ADAELN O=C1NC(=O)[C@H](c2ccsc2)O1 101421631 171145818 /nfs/dbraw/zinc/14/58/18/171145818.db2.gz YNPAMTVSUKRXBH-YFKPBYRVSA-N 0 2 183.188 1.056 10 0 ADAELN O=C1NC(=O)C(Br)S1 103629718 171147533 /nfs/dbraw/zinc/14/75/33/171147533.db2.gz FQVGHDGQIQIZEV-UHFFFAOYSA-N 0 2 196.025 1.317 10 0 ADAELN c1nn[nH]c1CSC1CCOCC1 306230675 171157510 /nfs/dbraw/zinc/15/75/10/171157510.db2.gz AVRHQZRYXYRRLS-UHFFFAOYSA-N 0 2 199.279 1.217 10 0 ADAELN O=C1N=NC(S[C@H]2C=CCCC2)N1 306414203 171157795 /nfs/dbraw/zinc/15/77/95/171157795.db2.gz NVRZZHPNLDNTGK-LURJTMIESA-N 0 2 197.263 1.711 10 0 ADAELN O=c1[nH]nc(S[C@H]2C=CCCC2)[nH]1 306414203 171157796 /nfs/dbraw/zinc/15/77/96/171157796.db2.gz NVRZZHPNLDNTGK-LURJTMIESA-N 0 2 197.263 1.711 10 0 ADAELN O=C1N=NC(S[C@@H]2C=CCCC2)N1 306414204 171157891 /nfs/dbraw/zinc/15/78/91/171157891.db2.gz NVRZZHPNLDNTGK-ZCFIWIBFSA-N 0 2 197.263 1.711 10 0 ADAELN O=c1[nH]nc(S[C@@H]2C=CCCC2)[nH]1 306414204 171157893 /nfs/dbraw/zinc/15/78/93/171157893.db2.gz NVRZZHPNLDNTGK-ZCFIWIBFSA-N 0 2 197.263 1.711 10 0 ADAELN O=C1N=NC(SCC2CC2)N1 306468341 171158236 /nfs/dbraw/zinc/15/82/36/171158236.db2.gz RWKRLGQUMYXDGX-UHFFFAOYSA-N 0 2 171.225 1.012 10 0 ADAELN O=c1[nH]nc(SCC2CC2)[nH]1 306468341 171158238 /nfs/dbraw/zinc/15/82/38/171158238.db2.gz RWKRLGQUMYXDGX-UHFFFAOYSA-N 0 2 171.225 1.012 10 0 ADAELN O=C1N=NC(SCC2CCCC2)N1 306716896 171158701 /nfs/dbraw/zinc/15/87/01/171158701.db2.gz UIORLNADNFYCAD-UHFFFAOYSA-N 0 2 199.279 1.793 10 0 ADAELN O=c1[nH]nc(SCC2CCCC2)[nH]1 306716896 171158703 /nfs/dbraw/zinc/15/87/03/171158703.db2.gz UIORLNADNFYCAD-UHFFFAOYSA-N 0 2 199.279 1.793 10 0 ADAELN O=C1N=NC(SCC2CCC2)N1 306768380 171158836 /nfs/dbraw/zinc/15/88/36/171158836.db2.gz YVQNVTFXRXBNEC-UHFFFAOYSA-N 0 2 185.252 1.403 10 0 ADAELN O=c1[nH]nc(SCC2CCC2)[nH]1 306768380 171158838 /nfs/dbraw/zinc/15/88/38/171158838.db2.gz YVQNVTFXRXBNEC-UHFFFAOYSA-N 0 2 185.252 1.403 10 0 ADAELN O=C1N=NC(SCC(F)(F)F)N1 306587066 171158972 /nfs/dbraw/zinc/15/89/72/171158972.db2.gz LXDJIAPBSNLLQS-UHFFFAOYSA-N 0 2 199.157 1.165 10 0 ADAELN O=c1[nH]nc(SCC(F)(F)F)[nH]1 306587066 171158973 /nfs/dbraw/zinc/15/89/73/171158973.db2.gz LXDJIAPBSNLLQS-UHFFFAOYSA-N 0 2 199.157 1.165 10 0 ADAELN CC(C)c1cn2c([nH+]1)C[C@@H](C(=O)[O-])C2 82387356 171168798 /nfs/dbraw/zinc/16/87/98/171168798.db2.gz MSZKCTYNPDIXIZ-SSDOTTSWSA-N 0 2 194.234 1.263 10 0 ADAELN CC(C)c1cn2c([nH+]1)C[C@H](C(=O)[O-])C2 82387355 171168964 /nfs/dbraw/zinc/16/89/64/171168964.db2.gz MSZKCTYNPDIXIZ-ZETCQYMHSA-N 0 2 194.234 1.263 10 0 ADAELN O=C([O-])c1[nH+]c2c(n1C1CC1)CCC2 82388955 171169183 /nfs/dbraw/zinc/16/91/83/171169183.db2.gz HRKJYZGNZQAWNB-UHFFFAOYSA-N 0 2 192.218 1.405 10 0 ADAELN CC(C)c1cn(CC(=O)[O-])c[nH+]1 82655522 171173742 /nfs/dbraw/zinc/17/37/42/171173742.db2.gz XUGZVSQXJZVSDX-UHFFFAOYSA-N 0 2 168.196 1.091 10 0 ADAELN CC(C)c1cn([C@@H](C)C(=O)[O-])c[nH+]1 82655617 171173980 /nfs/dbraw/zinc/17/39/80/171173980.db2.gz WPYGXXGPKURZLU-ZETCQYMHSA-N 0 2 182.223 1.652 10 0 ADAELN CC(C)c1cn([C@H](C)C(=O)[O-])c[nH+]1 82655618 171174872 /nfs/dbraw/zinc/17/48/72/171174872.db2.gz WPYGXXGPKURZLU-SSDOTTSWSA-N 0 2 182.223 1.652 10 0 ADAELN CC(C)c1cn(C(C)(C)C(=O)[O-])c[nH+]1 82655785 171174953 /nfs/dbraw/zinc/17/49/53/171174953.db2.gz AVUFKAPZMKJPRE-UHFFFAOYSA-N 0 2 196.250 1.826 10 0 ADAELN Nc1ccc2c(C(=O)[O-])[nH+]ccc2c1 82766790 171175190 /nfs/dbraw/zinc/17/51/90/171175190.db2.gz DQTJKLBQPGGHJQ-UHFFFAOYSA-N 0 2 188.186 1.515 10 0 ADAELN O=c1cc(-c2ccccc2O)o[nH]1 82869324 171176714 /nfs/dbraw/zinc/17/67/14/171176714.db2.gz WRRICZHYZWHJPD-UHFFFAOYSA-N 0 2 177.159 1.753 10 0 ADAELN O=C1N=NC(SC2CCCC2)N1 307067166 171177730 /nfs/dbraw/zinc/17/77/30/171177730.db2.gz SFAQCRHVWYPDSF-UHFFFAOYSA-N 0 2 185.252 1.545 10 0 ADAELN O=c1[nH]nc(SC2CCCC2)[nH]1 307067166 171177732 /nfs/dbraw/zinc/17/77/32/171177732.db2.gz SFAQCRHVWYPDSF-UHFFFAOYSA-N 0 2 185.252 1.545 10 0 ADAELN NC(=O)c1cc(F)c(O)c(Cl)c1 307467938 171179484 /nfs/dbraw/zinc/17/94/84/171179484.db2.gz LSNOTHUUJZKEOI-UHFFFAOYSA-N 0 2 189.573 1.284 10 0 ADAELN O=C1N=NC(SC2CCC2)N1 307463972 171179689 /nfs/dbraw/zinc/17/96/89/171179689.db2.gz CHQMTQCFVCCXBM-UHFFFAOYSA-N 0 2 171.225 1.155 10 0 ADAELN O=c1[nH]nc(SC2CCC2)[nH]1 307463972 171179691 /nfs/dbraw/zinc/17/96/91/171179691.db2.gz CHQMTQCFVCCXBM-UHFFFAOYSA-N 0 2 171.225 1.155 10 0 ADAELN NC(=S)c1cccc(S)c1 83339987 171180851 /nfs/dbraw/zinc/18/08/51/171180851.db2.gz MTFWHFUZFYMNTC-UHFFFAOYSA-N 0 2 169.274 1.610 10 0 ADAELN NC(=S)c1ccc(S)cc1 83339988 171180899 /nfs/dbraw/zinc/18/08/99/171180899.db2.gz WZRFHUIWIHWQRW-UHFFFAOYSA-N 0 2 169.274 1.610 10 0 ADAELN NC(=S)c1ccccc1S 83339989 171181263 /nfs/dbraw/zinc/18/12/63/171181263.db2.gz NFNHDFQMNJBYIG-UHFFFAOYSA-N 0 2 169.274 1.610 10 0 ADAELN NC(=S)C=C(O)c1ccc(F)cc1 83342667 171181700 /nfs/dbraw/zinc/18/17/00/171181700.db2.gz LPDUUPIMUJHADB-UHFFFAOYSA-N 0 2 197.234 1.685 10 0 ADAELN O=c1[nH]cnc(Br)c1F 299889180 171188427 /nfs/dbraw/zinc/18/84/27/171188427.db2.gz FPOFJNQYNNCLGK-UHFFFAOYSA-N 0 2 192.975 1.084 10 0 ADAELN Nc1c(C(=O)O)[nH]c2ccc(F)cc12 44909684 171190280 /nfs/dbraw/zinc/19/02/80/171190280.db2.gz YABVREXPQUVGGV-UHFFFAOYSA-N 0 2 194.165 1.587 10 0 ADAELN C=CSc1nc(C)n[nH]1 33886608 171190965 /nfs/dbraw/zinc/19/09/65/171190965.db2.gz QEULFNTXLZTRMT-UHFFFAOYSA-N 0 2 141.199 1.349 10 0 ADAELN O=c1c(O)coc2cc(O)ccc12 13481519 171215914 /nfs/dbraw/zinc/21/59/14/171215914.db2.gz ZZYLCDXPJISRAD-UHFFFAOYSA-N 0 2 178.143 1.204 10 0 ADAELN O=c1nc(-c2ccccc2)nc[nH]1 5615126 171221614 /nfs/dbraw/zinc/22/16/14/171221614.db2.gz NJCDRURWJZAMBM-UHFFFAOYSA-N 0 2 173.175 1.244 10 0 ADAELN Sc1ccc2c(c1)NCCO2 82319063 171222525 /nfs/dbraw/zinc/22/25/25/171222525.db2.gz SXUMDAKOGJJBNT-UHFFFAOYSA-N 0 2 167.233 1.780 10 0 ADAELN O=C([O-])C[NH2+]c1ccc2c(c1)CCO2 83256493 171223125 /nfs/dbraw/zinc/22/31/25/171223125.db2.gz TYRRUVDYDKFILZ-UHFFFAOYSA-N 0 2 193.202 1.118 10 0 ADAELN S=c1nc(C2CC2)[nH]s1 83650271 171223408 /nfs/dbraw/zinc/22/34/08/171223408.db2.gz SOWTYXCGWLFGJT-UHFFFAOYSA-N 0 2 158.251 1.704 10 0 ADAELN C[C@H]1OC(=O)C(c2ccccc2)=C1O 105336140 171225539 /nfs/dbraw/zinc/22/55/39/171225539.db2.gz CZYGYAPXRZQIJE-SSDOTTSWSA-N 0 2 190.198 1.901 10 0 ADAELN C[C@@H]1OC(=O)C(c2ccccc2)=C1O 105336143 171225593 /nfs/dbraw/zinc/22/55/93/171225593.db2.gz CZYGYAPXRZQIJE-ZETCQYMHSA-N 0 2 190.198 1.901 10 0 ADAELN S=C1CNC(=S)S1 116832559 171226230 /nfs/dbraw/zinc/22/62/30/171226230.db2.gz OBDSPDZCPRBIIA-UHFFFAOYSA-N 0 2 149.265 1.721 10 0 ADAELN CC(C)(C)OCc1n[nH]c(=S)o1 156781227 344095256 /nfs/dbraw/zinc/09/52/56/344095256.db2.gz DQIXZWMTEVRHAP-UHFFFAOYSA-N 0 2 188.252 1.673 10 0 ADAELN Cc1cccc(C2=NNC(=O)C2)c1 161874307 344200104 /nfs/dbraw/zinc/20/01/04/344200104.db2.gz OLDCDHFRPFTACT-UHFFFAOYSA-N 0 2 174.203 1.219 10 0 ADAELN O=C1C=NN(Cc2cccc(F)c2)C1 161869962 344200110 /nfs/dbraw/zinc/20/01/10/344200110.db2.gz ASNODEQUIHXGPH-UHFFFAOYSA-N 0 2 192.193 1.776 10 0 ADAELN S=c1[nH]nc(-c2ccncn2)o1 163129752 344219948 /nfs/dbraw/zinc/21/99/48/344219948.db2.gz MGCQKOCQCKOYAQ-UHFFFAOYSA-N 0 2 180.192 1.189 10 0 ADAELN CC(C)c1nc(S)cc(=O)[nH]1 165601893 344267133 /nfs/dbraw/zinc/26/71/33/344267133.db2.gz GUKDLTVNIYVSLY-UHFFFAOYSA-N 0 2 170.237 1.182 10 0 ADAELN Cc1cc(/C=C/C(=O)[O-])c[nH+]c1C 215243024 344387900 /nfs/dbraw/zinc/38/79/00/344387900.db2.gz ANVMYWQFKVJPSL-ONEGZZNKSA-N 0 2 177.203 1.796 10 0 ADAELN CC(C)n1c[nH+]cc1/C=C\C(=O)[O-] 217918533 344408108 /nfs/dbraw/zinc/40/81/08/344408108.db2.gz AAZQIANJSITZSK-ARJAWSKDSA-N 0 2 180.207 1.562 10 0 ADAELN Cc1cc(=O)n2[nH]c(C(C)C)cc2n1 228384609 344561875 /nfs/dbraw/zinc/56/18/75/344561875.db2.gz HGNMOBQUBOATPJ-UHFFFAOYSA-N 0 2 191.234 1.454 10 0 ADAELN Cc1cc(-c2noc(=O)[nH]2)cc(C)n1 231669398 344656978 /nfs/dbraw/zinc/65/69/78/344656978.db2.gz MBGCKUWEZIXLBZ-UHFFFAOYSA-N 0 2 191.190 1.042 10 0 ADAELN CC1(C)C[C@@H]1c1n[nH]c(=S)o1 232865970 344695715 /nfs/dbraw/zinc/69/57/15/344695715.db2.gz HQDHLOMZIITHFK-SCSAIBSYSA-N 0 2 170.237 1.872 10 0 ADAELN CC1NC(c2cscn2)=NC1=O 235837738 344768593 /nfs/dbraw/zinc/76/85/93/344768593.db2.gz JBSUDOBKFHVMOY-UHFFFAOYSA-N 0 2 181.220 1.547 10 0 ADAELN CC1NC(C[C@@H]2CCCCO2)=NC1=O 235831070 344768459 /nfs/dbraw/zinc/76/84/59/344768459.db2.gz GUXPBEIBWCXKAU-QMMMGPOBSA-N 0 2 196.250 1.535 10 0 ADAELN CC1NC([C@H]2CCCOC2)=NC1=O 235834734 344768550 /nfs/dbraw/zinc/76/85/50/344768550.db2.gz AJFAFKRMXJSXAI-ZETCQYMHSA-N 0 2 182.223 1.318 10 0 ADAELN O=C1COC(Br)=N1 238675939 344818087 /nfs/dbraw/zinc/81/80/87/344818087.db2.gz UETIDMTWCSOGBT-UHFFFAOYSA-N 0 2 163.958 1.143 10 0 ADAELN C[C@@H]1C[C@@H]1n1c[nH+]c(C(=O)[O-])c1 300881899 345008698 /nfs/dbraw/zinc/00/86/98/345008698.db2.gz IZHZZMBDBGTISM-VDTYLAMSSA-N 0 2 166.180 1.162 10 0 ADAELN C[C@@H](O)c1nnc([C@H]2CCCS2)[nH]1 306164496 345056002 /nfs/dbraw/zinc/05/60/02/345056002.db2.gz BIYFLIMJMBZSTP-PHDIDXHHSA-N 0 2 199.279 1.426 10 0 ADAELN S=c1nc(CC2CCC2)[nH]o1 306435792 345296665 /nfs/dbraw/zinc/29/66/65/345296665.db2.gz BRTJDPZFZISIOC-UHFFFAOYSA-N 0 2 170.237 1.701 10 0 ADAELN CC[C@@H]1C[C@H]1C(=O)Nc1nc(C)n[nH]1 306562198 345438187 /nfs/dbraw/zinc/43/81/87/345438187.db2.gz OCHJLZVUOLBFOX-RNFRBKRXSA-N 0 2 194.238 1.098 10 0 ADAELN CC[C@H]1C[C@H]1C(=O)Nc1nc(C)n[nH]1 306562196 345438205 /nfs/dbraw/zinc/43/82/05/345438205.db2.gz OCHJLZVUOLBFOX-NKWVEPMBSA-N 0 2 194.238 1.098 10 0 ADAELN CC[C@@H]1C[C@@H]1C(=O)Nc1nc(C)n[nH]1 306562200 345438208 /nfs/dbraw/zinc/43/82/08/345438208.db2.gz OCHJLZVUOLBFOX-RQJHMYQMSA-N 0 2 194.238 1.098 10 0 ADAELN Cc1ncncc1-c1nc(=S)o[nH]1 306615421 345488589 /nfs/dbraw/zinc/48/85/89/345488589.db2.gz PFDMYBJFCUGTLL-UHFFFAOYSA-N 0 2 194.219 1.124 10 0 ADAELN CC(C)CC[C@H]1OC(=O)NC1=O 306615119 345488628 /nfs/dbraw/zinc/48/86/28/345488628.db2.gz MTMRNJCWLSMXDB-ZCFIWIBFSA-N 0 2 171.196 1.058 10 0 ADAELN C[C@@]1(C2=NC(=O)CN2)CCCS1 306706667 345560001 /nfs/dbraw/zinc/56/00/01/345560001.db2.gz MCMOHVBCNGYZGF-QMMMGPOBSA-N 0 2 184.264 1.858 10 0 ADAELN O=c1[nH]nc([C@@H]2CCCC2(F)F)o1 306715305 345567338 /nfs/dbraw/zinc/56/73/38/345567338.db2.gz YSJGZSJMILMQSH-BYPYZUCNSA-N 0 2 190.149 1.266 10 0 ADAELN Cc1cc([C@@H]2OC(=O)NC2=O)cs1 307230391 345907336 /nfs/dbraw/zinc/90/73/36/345907336.db2.gz NIZALCPTYCKUHQ-LURJTMIESA-N 0 2 197.215 1.364 10 0 ADAELN COc1cc(S)c(C)cc1N 307217540 345898308 /nfs/dbraw/zinc/89/83/08/345898308.db2.gz MTLJOWFRQFFBLK-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN Nc1cc2c(cc1S)OCC2 307301258 345956605 /nfs/dbraw/zinc/95/66/05/345956605.db2.gz XMWJIWIQFOFKJX-UHFFFAOYSA-N 0 2 167.233 1.492 10 0 ADAELN [NH3+]c1cc2c(cc1[S-])OCC2 307301258 345956606 /nfs/dbraw/zinc/95/66/06/345956606.db2.gz XMWJIWIQFOFKJX-UHFFFAOYSA-N 0 2 167.233 1.492 10 0 ADAELN C[C@@]1(c2nnc(CO)[nH]2)CCCS1 307512304 346083551 /nfs/dbraw/zinc/08/35/51/346083551.db2.gz XUNJFTCIXKDVAJ-QMMMGPOBSA-N 0 2 199.279 1.039 10 0 ADAELN Cc1[nH]c(C[NH2+][C@@H]2CC[C@@H](F)C2)c[nH+]1 307514537 346084568 /nfs/dbraw/zinc/08/45/68/346084568.db2.gz MEOHJVZKYNBCSB-RKDXNWHRSA-N 0 2 197.257 1.698 10 0 ADAELN CCN1N=C(c2ccncc2)CC1=O 409437356 346701146 /nfs/dbraw/zinc/70/11/46/346701146.db2.gz GHWAVYHXVVVPFZ-UHFFFAOYSA-N 0 2 189.218 1.671 10 0 ADAELN CCn1[nH]c(-c2ccncc2)cc1=O 409437356 346701147 /nfs/dbraw/zinc/70/11/47/346701147.db2.gz GHWAVYHXVVVPFZ-UHFFFAOYSA-N 0 2 189.218 1.671 10 0 ADAELN O=C([O-])N1CCCC[C@H]1c1c[nH]c[nH+]1 616616603 347123092 /nfs/dbraw/zinc/12/30/92/347123092.db2.gz JKWLUOUWUFNFHE-QMMMGPOBSA-N 0 2 195.222 1.615 10 0 ADAELN COC[C@H](C)n1[nH]c2c(c1=O)CCC2 634610971 347420607 /nfs/dbraw/zinc/42/06/07/347420607.db2.gz KTYQYRXMXUWVKS-YUMQZZPRSA-N 0 2 196.250 1.020 10 0 ADAELN O=C([O-])c1c[nH]c([C@@H]2CCSC2)[nH+]1 258080918 351858776 /nfs/dbraw/zinc/85/87/76/351858776.db2.gz MHYFXRYEPLKVLA-RXMQYKEDSA-N 0 2 198.247 1.328 10 0 ADAELN Cc1nsc(N[C@@H](C)C2(C)CC2)n1 575543852 352616160 /nfs/dbraw/zinc/61/61/60/352616160.db2.gz BHFUJJLNBGSTGN-LURJTMIESA-N 0 2 197.307 1.869 10 0 ADAELN CCc1cc(C#N)c(CO)cc1S 575643811 352871758 /nfs/dbraw/zinc/87/17/58/352871758.db2.gz CBVOUQGQIRQFTP-UHFFFAOYSA-N 0 2 193.271 1.902 10 0 ADAELN CCc1c(S)cc(CO)cc1C#N 575643449 352871768 /nfs/dbraw/zinc/87/17/68/352871768.db2.gz AJPZZJVBZHHHJI-UHFFFAOYSA-N 0 2 193.271 1.902 10 0 ADAELN CC[S@@](=N)(=O)c1ccccc1O 238325254 325632122 /nfs/dbraw/zinc/63/21/22/325632122.db2.gz RYZCGVRAHINAOW-GFCCVEGCSA-N 0 2 185.248 1.818 10 0 ADAELN Cc1cc(=O)n2[nH]c(C3CC3)cc2n1 166035 342930733 /nfs/dbraw/zinc/93/07/33/342930733.db2.gz RQXUNBYTCVQOAP-UHFFFAOYSA-N 0 2 189.218 1.208 10 0 ADAELN CNC(=O)C(C)=C(O)c1ccccc1 387730 342935616 /nfs/dbraw/zinc/93/56/16/342935616.db2.gz VVLOPLNOKFRVGL-QMMMGPOBSA-N 0 2 191.230 1.251 10 0 ADAELN CNC(=O)[C@@H](C)C(=O)c1ccccc1 387730 342935617 /nfs/dbraw/zinc/93/56/17/342935617.db2.gz VVLOPLNOKFRVGL-QMMMGPOBSA-N 0 2 191.230 1.251 10 0 ADAELN O=c1nc(Nc2ccccc2)s[nH]1 3091293 342980675 /nfs/dbraw/zinc/98/06/75/342980675.db2.gz JVBJINMQZQTGCA-UHFFFAOYSA-N 0 2 193.231 1.987 10 0 ADAELN Cc1ccc(/C=C/C(=O)[O-])c(C)[nH+]1 3953297 342986082 /nfs/dbraw/zinc/98/60/82/342986082.db2.gz RHRNNPJGZKWPFG-AATRIKPKSA-N 0 2 177.203 1.796 10 0 ADAELN O=C(O)OCc1ccccc1 5933548 343010038 /nfs/dbraw/zinc/01/00/38/343010038.db2.gz NJAPCAIWQRPQPY-UHFFFAOYSA-N 0 2 152.149 1.881 10 0 in-vitro ADAELN COc1ccc(NC(C)=O)cc1S 6857033 343016803 /nfs/dbraw/zinc/01/68/03/343016803.db2.gz RVEWMMMUZJQFQI-UHFFFAOYSA-N 0 2 197.259 1.942 10 0 ADAELN Cc1nn2c(=O)cc(C(C)C)nc2[nH]1 9189979 343021010 /nfs/dbraw/zinc/02/10/10/343021010.db2.gz LALMRMLRMGVBSY-UHFFFAOYSA-N 0 2 192.222 1.262 10 0 ADAELN Cc1ccc2c(O)c(C)c(=O)[nH]c2n1 13125955 343032998 /nfs/dbraw/zinc/03/29/98/343032998.db2.gz VDXCNKZXAVCPCX-UHFFFAOYSA-N 0 2 190.202 1.658 10 0 ADAELN C[C@H](C[NH2+]c1ccccc1)C(=O)[O-] 13355666 343034303 /nfs/dbraw/zinc/03/43/03/343034303.db2.gz RJCOXHXMDNJNMU-MRVPVSSYSA-N 0 2 179.219 1.819 10 0 ADAELN Cc1cccc2[nH+]c(CC(=O)[O-])cn12 19831687 343061197 /nfs/dbraw/zinc/06/11/97/343061197.db2.gz QIRCBTJHWJZYRP-UHFFFAOYSA-N 0 2 190.202 1.270 10 0 ADAELN Cc1ccncc1S 26438568 343087755 /nfs/dbraw/zinc/08/77/55/343087755.db2.gz SZDOSSDLJWOOBL-UHFFFAOYSA-N 0 2 125.196 1.679 10 0 ADAELN Cc1ncccc1S 26438572 343087983 /nfs/dbraw/zinc/08/79/83/343087983.db2.gz CGQWZVMVSJLPKO-UHFFFAOYSA-N 0 2 125.196 1.679 10 0 ADAELN Cc1cc(C)c(N)c(/C=C/C(=O)[O-])[nH+]1 26459261 343088438 /nfs/dbraw/zinc/08/84/38/343088438.db2.gz LXLBEHUYUNUJMF-ONEGZZNKSA-N 0 2 192.218 1.378 10 0 ADAELN C[S@](=O)CC(=O)c1ccccc1 33505727 343105054 /nfs/dbraw/zinc/10/50/54/343105054.db2.gz MJYVAVACHZIDHQ-GFCCVEGCSA-N 0 2 182.244 1.248 10 0 ADAELN C[S@](=O)C=C(O)c1ccccc1 33505727 343105056 /nfs/dbraw/zinc/10/50/56/343105056.db2.gz MJYVAVACHZIDHQ-GFCCVEGCSA-N 0 2 182.244 1.248 10 0 ADAELN Cc1nc2c(O)cccc2oc1=O 33839066 343107145 /nfs/dbraw/zinc/10/71/45/343107145.db2.gz NQNDQVHPEVROII-UHFFFAOYSA-N 0 2 177.159 1.202 10 0 ADAELN N#CC1=C(O)c2ccccc2OCC1 34068984 343109323 /nfs/dbraw/zinc/10/93/23/343109323.db2.gz KIEHHAWEFOETGN-QMMMGPOBSA-N 0 2 187.198 1.792 10 0 ADAELN Cc1ccc(C(O)=C[S@@](C)=O)cc1 34227228 343114132 /nfs/dbraw/zinc/11/41/32/343114132.db2.gz JZTWUTQNTGINAL-ZDUSSCGKSA-N 0 2 196.271 1.556 10 0 ADAELN Cc1ccc(C(=O)C[S@@](C)=O)cc1 34227228 343114135 /nfs/dbraw/zinc/11/41/35/343114135.db2.gz JZTWUTQNTGINAL-ZDUSSCGKSA-N 0 2 196.271 1.556 10 0 ADAELN O=C(NC1CC1)c1ccccc1S 34484701 343120191 /nfs/dbraw/zinc/12/01/91/343120191.db2.gz VTJZJCKBKMGBPL-UHFFFAOYSA-N 0 2 193.271 1.868 10 0 ADAELN C[C@H]1Oc2ccc(S)cc2NC1=O 36928432 343155182 /nfs/dbraw/zinc/15/51/82/343155182.db2.gz CVEJWWUBMCCXRL-RXMQYKEDSA-N 0 2 195.243 1.695 10 0 ADAELN CN(c1[nH+]cccc1C(=O)[O-])C1CC1 37023816 343157821 /nfs/dbraw/zinc/15/78/21/343157821.db2.gz ILUJLADNTGFRJX-UHFFFAOYSA-N 0 2 192.218 1.378 10 0 ADAELN O=c1cc(O)[nH]c2cc(F)c(F)cc12 38996657 343193100 /nfs/dbraw/zinc/19/31/00/343193100.db2.gz BGPCINYEMGLTLR-UHFFFAOYSA-N 0 2 197.140 1.512 10 0 ADAELN CC(=O)c1oc2ccccc2c1O 39253404 343208449 /nfs/dbraw/zinc/20/84/49/343208449.db2.gz MTGHJHPGLDINLR-JTQLQIEISA-N 0 2 176.171 1.219 10 0 ADAELN Cc1ccsc1[C@@H]1OC(=O)NC1=O 39350262 343211188 /nfs/dbraw/zinc/21/11/88/343211188.db2.gz QPTABTSFNCQYLC-YFKPBYRVSA-N 0 2 197.215 1.364 10 0 ADAELN Cc1ccc([C@@H]2OC(=O)NC2=O)s1 39350265 343211214 /nfs/dbraw/zinc/21/12/14/343211214.db2.gz VZBGKODBFGPEAQ-LURJTMIESA-N 0 2 197.215 1.364 10 0 ADAELN O=C1NC(=O)[C@H](c2cccs2)O1 39350259 343211294 /nfs/dbraw/zinc/21/12/94/343211294.db2.gz SFYATIFKLMENCP-YFKPBYRVSA-N 0 2 183.188 1.056 10 0 ADAELN CN(C)C(=O)c1ccc(S)cc1 39408106 343212161 /nfs/dbraw/zinc/21/21/61/343212161.db2.gz MNQCDZMHOAKFDQ-UHFFFAOYSA-N 0 2 181.260 1.677 10 0 ADAELN CCc1nc2ccccc2c(=O)n1O 39439730 343212931 /nfs/dbraw/zinc/21/29/31/343212931.db2.gz UXYHBVZQMMQTLF-UHFFFAOYSA-N 0 2 190.202 1.196 10 0 ADAELN CCc1cc(=O)n2ncc(CC)c2[nH]1 39955954 343214412 /nfs/dbraw/zinc/21/44/12/343214412.db2.gz GGUVRFQOLKFQCP-UHFFFAOYSA-N 0 2 191.234 1.147 10 0 ADAELN CCc1cc(=O)n2[nH]cc(CC)c2n1 39955954 343214414 /nfs/dbraw/zinc/21/44/14/343214414.db2.gz GGUVRFQOLKFQCP-UHFFFAOYSA-N 0 2 191.234 1.147 10 0 ADAELN C[C@H](Sc1ccc(N)[nH+]c1)C(=O)[O-] 41570320 343234927 /nfs/dbraw/zinc/23/49/27/343234927.db2.gz PBCFWKQPMYPLKG-YFKPBYRVSA-N 0 2 198.247 1.229 10 0 ADAELN Cc1[nH+]ccc2c(C(=O)[O-])c[nH]c12 44185356 343262054 /nfs/dbraw/zinc/26/20/54/343262054.db2.gz XWQRCUXXPFOGNE-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN CCc1[nH]cc(C=CC(=O)[O-])[nH+]1 44201397 343262258 /nfs/dbraw/zinc/26/22/58/343262258.db2.gz LZDYOMMSHROWQE-ONEGZZNKSA-N 0 2 166.180 1.070 10 0 ADAELN COc1cc2[nH]cc(C(=O)[O-])c2c[nH+]1 44713126 343268548 /nfs/dbraw/zinc/26/85/48/343268548.db2.gz YLBRUJFYEDPWKH-UHFFFAOYSA-N 0 2 192.174 1.270 10 0 ADAELN S=c1[nH]nc([C@@H]2CCCCO2)o1 50964222 343287192 /nfs/dbraw/zinc/28/71/92/343287192.db2.gz KCBZEMQOSVICAH-YFKPBYRVSA-N 0 2 186.236 1.600 10 0 ADAELN CN(c1cccc(C(=O)[O-])[nH+]1)C1CC1 51042583 343288380 /nfs/dbraw/zinc/28/83/80/343288380.db2.gz JCPWACPCVKNBND-UHFFFAOYSA-N 0 2 192.218 1.378 10 0 ADAELN CC(C)Nc1cccc(C(=O)[O-])[nH+]1 51041788 343288409 /nfs/dbraw/zinc/28/84/09/343288409.db2.gz KJVMXIFLYWTWSS-UHFFFAOYSA-N 0 2 180.207 1.600 10 0 ADAELN Cn1c(=O)n(C)c2cc(S)ccc21 51392682 343290270 /nfs/dbraw/zinc/29/02/70/343290270.db2.gz IAEVJWGDOGVMBC-UHFFFAOYSA-N 0 2 194.259 1.166 10 0 ADAELN Cc1ccc(F)cc1-c1nc(=O)o[nH]1 52139867 343301417 /nfs/dbraw/zinc/30/14/17/343301417.db2.gz CWNRPWBYBTVKRC-UHFFFAOYSA-N 0 2 194.165 1.477 10 0 ADAELN CCc1ccccc1-c1nc(=O)o[nH]1 52201262 343301938 /nfs/dbraw/zinc/30/19/38/343301938.db2.gz LHZTXERFACCOAQ-UHFFFAOYSA-N 0 2 190.202 1.592 10 0 ADAELN CCC1=NN(CC)C(=S)C1 52305658 343305678 /nfs/dbraw/zinc/30/56/78/343305678.db2.gz RDRRUHLTFIRFPO-UHFFFAOYSA-N 0 2 156.254 1.754 10 0 ADAELN Cc1nc(NC(C)(C)C(=O)[O-])cc[nH+]1 54935262 343331784 /nfs/dbraw/zinc/33/17/84/343331784.db2.gz DFDHBWXXICIMAX-UHFFFAOYSA-N 0 2 195.222 1.060 10 0 ADAELN Cc1ccc([NH2+]CC(=O)[O-])cc1N 61701955 343360609 /nfs/dbraw/zinc/36/06/09/343360609.db2.gz KUKUFBGWRFXTAD-UHFFFAOYSA-N 0 2 180.207 1.074 10 0 ADAELN CCCc1nc(=S)o[nH]1 61881155 343366038 /nfs/dbraw/zinc/36/60/38/343366038.db2.gz CFRCSJCDNJMKAB-UHFFFAOYSA-N 0 2 144.199 1.311 10 0 ADAELN Cc1cccnc1-c1nc(=S)o[nH]1 61881198 343366200 /nfs/dbraw/zinc/36/62/00/343366200.db2.gz ZNQARMXWSPPMGF-UHFFFAOYSA-N 0 2 193.231 1.729 10 0 ADAELN CC(C)Cc1nc(=S)o[nH]1 61881107 343366276 /nfs/dbraw/zinc/36/62/76/343366276.db2.gz WONMPGOUQCTMOM-UHFFFAOYSA-N 0 2 158.226 1.557 10 0 ADAELN S=c1[nH]nc([C@@H]2CCCOC2)o1 62238340 343372811 /nfs/dbraw/zinc/37/28/11/343372811.db2.gz OUEPZXQAEVPHHM-RXMQYKEDSA-N 0 2 186.236 1.626 10 0 ADAELN Cc1c(O)nc(-c2ccoc2)[nH]c1=O 69625273 343427565 /nfs/dbraw/zinc/42/75/65/343427565.db2.gz JZYXWVGEOOCYRJ-UHFFFAOYSA-N 0 2 192.174 1.044 10 0 ADAELN CCNC(=O)c1ccc(N)cc1S 69764824 343440322 /nfs/dbraw/zinc/44/03/22/343440322.db2.gz KRJYCSCYVNTETD-UHFFFAOYSA-N 0 2 196.275 1.307 10 0 ADAELN CN(C)C(=O)c1ccc(N)cc1S 69764823 343440680 /nfs/dbraw/zinc/44/06/80/343440680.db2.gz WSEJQUQKQFEZAF-UHFFFAOYSA-N 0 2 196.275 1.259 10 0 ADAELN S=c1nc(-c2ccoc2)[nH]o1 69947242 343460758 /nfs/dbraw/zinc/46/07/58/343460758.db2.gz OSQQJGDBKWTPRP-UHFFFAOYSA-N 0 2 168.177 1.618 10 0 ADAELN S=c1[nH]nc([C@@H]2CCCS2)o1 69985353 343464722 /nfs/dbraw/zinc/46/47/22/343464722.db2.gz BKQOIHOHIVKQFB-BYPYZUCNSA-N 0 2 188.277 1.926 10 0 ADAELN S=c1[nH]nc([C@@H]2CCSC2)o1 69985355 343464797 /nfs/dbraw/zinc/46/47/97/343464797.db2.gz BSJUVXOVHLLHJG-SCSAIBSYSA-N 0 2 188.277 1.953 10 0 ADAELN S=c1[nH]nc([C@H]2CCSC2)o1 69985356 343464956 /nfs/dbraw/zinc/46/49/56/343464956.db2.gz BSJUVXOVHLLHJG-BYPYZUCNSA-N 0 2 188.277 1.953 10 0 ADAELN S=c1[nH]nc([C@H]2CCCS2)o1 69985352 343465066 /nfs/dbraw/zinc/46/50/66/343465066.db2.gz BKQOIHOHIVKQFB-SCSAIBSYSA-N 0 2 188.277 1.926 10 0 ADAELN O=c1[nH]nc(Cc2cccs2)o1 70030455 343467789 /nfs/dbraw/zinc/46/77/89/343467789.db2.gz NBHIYOFTEBEFOK-UHFFFAOYSA-N 0 2 182.204 1.015 10 0 ADAELN O=C1N=NC([C@H]2CCCCO2)O1 70030468 343468053 /nfs/dbraw/zinc/46/80/53/343468053.db2.gz UBDXKORJWYMNHA-RXMQYKEDSA-N 0 2 170.168 1.017 10 0 ADAELN O=c1[nH]nc([C@H]2CCCCO2)o1 70030468 343468056 /nfs/dbraw/zinc/46/80/56/343468056.db2.gz UBDXKORJWYMNHA-RXMQYKEDSA-N 0 2 170.168 1.017 10 0 ADAELN O=C1N=NC([C@@H]2CCCCO2)O1 70030466 343468081 /nfs/dbraw/zinc/46/80/81/343468081.db2.gz UBDXKORJWYMNHA-YFKPBYRVSA-N 0 2 170.168 1.017 10 0 ADAELN O=c1[nH]nc([C@@H]2CCCCO2)o1 70030466 343468083 /nfs/dbraw/zinc/46/80/83/343468083.db2.gz UBDXKORJWYMNHA-YFKPBYRVSA-N 0 2 170.168 1.017 10 0 ADAELN O=C1N=NC([C@@H]2CCCS2)O1 70030699 343468310 /nfs/dbraw/zinc/46/83/10/343468310.db2.gz APUZAGDEPOWSPR-BYPYZUCNSA-N 0 2 172.209 1.343 10 0 ADAELN O=c1[nH]nc([C@@H]2CCCS2)o1 70030699 343468312 /nfs/dbraw/zinc/46/83/12/343468312.db2.gz APUZAGDEPOWSPR-BYPYZUCNSA-N 0 2 172.209 1.343 10 0 ADAELN O=C1N=NC([C@H]2CCCS2)O1 70030697 343468444 /nfs/dbraw/zinc/46/84/44/343468444.db2.gz APUZAGDEPOWSPR-SCSAIBSYSA-N 0 2 172.209 1.343 10 0 ADAELN O=c1[nH]nc([C@H]2CCCS2)o1 70030697 343468447 /nfs/dbraw/zinc/46/84/47/343468447.db2.gz APUZAGDEPOWSPR-SCSAIBSYSA-N 0 2 172.209 1.343 10 0 ADAELN O=C1NCCc2ccc(S)cc21 70531863 343489078 /nfs/dbraw/zinc/48/90/78/343489078.db2.gz KJBLDVKFNUUZIV-UHFFFAOYSA-N 0 2 179.244 1.261 10 0 ADAELN C[C@H]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 70584093 343496336 /nfs/dbraw/zinc/49/63/36/343496336.db2.gz ADJYYMMROYSITP-BQBZGAKWSA-N 0 2 181.239 1.392 10 0 ADAELN C[C@H]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 70584095 343496351 /nfs/dbraw/zinc/49/63/51/343496351.db2.gz ADJYYMMROYSITP-NKWVEPMBSA-N 0 2 181.239 1.392 10 0 ADAELN CCc1ccc(-c2n[nH]c(=O)[nH]2)cc1 70584078 343496355 /nfs/dbraw/zinc/49/63/55/343496355.db2.gz CLXCEVNUYOXOGF-UHFFFAOYSA-N 0 2 189.218 1.327 10 0 ADAELN Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1F 70584111 343496386 /nfs/dbraw/zinc/49/63/86/343496386.db2.gz USARAKJFFZLUGC-UHFFFAOYSA-N 0 2 193.181 1.213 10 0 ADAELN O=c1[nH]nc(-c2ccc(F)c(F)c2)[nH]1 70584088 343496424 /nfs/dbraw/zinc/49/64/24/343496424.db2.gz LBKHULNMCMXBQE-UHFFFAOYSA-N 0 2 197.144 1.043 10 0 ADAELN C[C@@H]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 70584094 343496456 /nfs/dbraw/zinc/49/64/56/343496456.db2.gz ADJYYMMROYSITP-RNFRBKRXSA-N 0 2 181.239 1.392 10 0 ADAELN O=c1[nH]nc(-c2cc(F)cc(F)c2)[nH]1 70584054 343496619 /nfs/dbraw/zinc/49/66/19/343496619.db2.gz XTHTUMMFYOIGCQ-UHFFFAOYSA-N 0 2 197.144 1.043 10 0 ADAELN CC1CCC(c2n[nH]c(=O)[nH]2)CC1 70584083 343496699 /nfs/dbraw/zinc/49/66/99/343496699.db2.gz JBJPZZSSNUACFF-UHFFFAOYSA-N 0 2 181.239 1.392 10 0 ADAELN C[C@@H]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 70584092 343496711 /nfs/dbraw/zinc/49/67/11/343496711.db2.gz ADJYYMMROYSITP-RQJHMYQMSA-N 0 2 181.239 1.392 10 0 ADAELN O=c1[nH]nc(-c2ccc(Cl)cn2)o1 70657792 343520724 /nfs/dbraw/zinc/52/07/24/343520724.db2.gz KRMBOEPWQCHNPQ-UHFFFAOYSA-N 0 2 197.581 1.078 10 0 ADAELN CCNC(=O)c1ccc(N)c(S)c1 71010398 343547696 /nfs/dbraw/zinc/54/76/96/343547696.db2.gz VOLBJBNVGCRBER-UHFFFAOYSA-N 0 2 196.275 1.307 10 0 ADAELN CN(C)C(=O)c1ccc(N)c(S)c1 71010395 343547942 /nfs/dbraw/zinc/54/79/42/343547942.db2.gz DVFLJGIKYLQKCF-UHFFFAOYSA-N 0 2 196.275 1.259 10 0 ADAELN Cc1nc2cc[nH]n2c(=O)c1C(C)C 71474310 343553063 /nfs/dbraw/zinc/55/30/63/343553063.db2.gz VZEGMLJDTWBLBV-UHFFFAOYSA-N 0 2 191.234 1.454 10 0 ADAELN CC(C)c1[nH+]c(C(=O)[O-])cn1C 71494009 343554266 /nfs/dbraw/zinc/55/42/66/343554266.db2.gz FEMUKAFAPGSZNR-UHFFFAOYSA-N 0 2 168.196 1.242 10 0 ADAELN Cc1nc(NC2CC2)cc(C(=O)[O-])[nH+]1 71506262 343555611 /nfs/dbraw/zinc/55/56/11/343555611.db2.gz SUBFSLLMZMVCJU-UHFFFAOYSA-N 0 2 193.206 1.058 10 0 ADAELN Cc1nc(NC(C)C)cc(C(=O)[O-])[nH+]1 71506979 343555758 /nfs/dbraw/zinc/55/57/58/343555758.db2.gz LBEWYLQSTWWJRY-UHFFFAOYSA-N 0 2 195.222 1.304 10 0 ADAELN Cc1nc(O)c(F)c(=S)[nH]1 71606243 343556427 /nfs/dbraw/zinc/55/64/27/343556427.db2.gz XLTROANSOZCTDY-UHFFFAOYSA-N 0 2 160.173 1.292 10 0 ADAELN Cc1[nH+]cc(C[NH3+])n1-c1ccccc1 71790255 343558537 /nfs/dbraw/zinc/55/85/37/343558537.db2.gz XOBFSIKFUWUCCG-UHFFFAOYSA-N 0 2 187.246 1.639 10 0 ADAELN CNC(=O)C(C)=C(O)c1ccccc1 75262389 343576114 /nfs/dbraw/zinc/57/61/14/343576114.db2.gz VVLOPLNOKFRVGL-MRVPVSSYSA-N 0 2 191.230 1.251 10 0 ADAELN CNC(=O)[C@H](C)C(=O)c1ccccc1 75262389 343576117 /nfs/dbraw/zinc/57/61/17/343576117.db2.gz VVLOPLNOKFRVGL-MRVPVSSYSA-N 0 2 191.230 1.251 10 0 ADAELN CCC(=O)C=C(O)c1ccccc1O 75580556 343577787 /nfs/dbraw/zinc/57/77/87/343577787.db2.gz ZXOWEJQKIQHZOD-UHFFFAOYSA-N 0 2 192.214 1.944 10 0 ADAELN Cc1cc(C)n2cc(C(=O)[O-])[nH+]c2c1 75579635 343577886 /nfs/dbraw/zinc/57/78/86/343577886.db2.gz RJHQZHBSMYPWAI-UHFFFAOYSA-N 0 2 190.202 1.649 10 0 ADAELN Cc1ccn2c(CC(=O)[O-])c[nH+]c2c1 82390538 343600082 /nfs/dbraw/zinc/60/00/82/343600082.db2.gz FWMNSGGOMVUYQC-UHFFFAOYSA-N 0 2 190.202 1.270 10 0 ADAELN Cc1cccc2[nH+]cc(CC(=O)[O-])n12 82882604 343614976 /nfs/dbraw/zinc/61/49/76/343614976.db2.gz HBSRZFOLOJDGKF-UHFFFAOYSA-N 0 2 190.202 1.270 10 0 ADAELN Cc1[nH+]c2cccc(C(=O)[O-])c2n1C 82886000 343615069 /nfs/dbraw/zinc/61/50/69/343615069.db2.gz KDFFGUFHPSLBPQ-UHFFFAOYSA-N 0 2 190.202 1.580 10 0 ADAELN CCCOc1ccc(C)[nH+]c1C(=O)[O-] 83822499 343624507 /nfs/dbraw/zinc/62/45/07/343624507.db2.gz SKPPXWADBRJQQU-UHFFFAOYSA-N 0 2 195.218 1.877 10 0 ADAELN Cc1ccc(OC(C)C)c(C(=O)[O-])[nH+]1 83822801 343624619 /nfs/dbraw/zinc/62/46/19/343624619.db2.gz DLNGDIXASZULNV-UHFFFAOYSA-N 0 2 195.218 1.875 10 0 ADAELN O=C([O-])c1c2[nH]cc[nH+]c-2ccc1=O 84234075 343632811 /nfs/dbraw/zinc/63/28/11/343632811.db2.gz GCYSBHPUESCYPE-UHFFFAOYSA-N 0 2 190.158 1.034 10 0 ADAELN Cn1[nH]c(-c2ccc(F)cc2)cc1=O 88187444 343668823 /nfs/dbraw/zinc/66/88/23/343668823.db2.gz FEQBQPIIQAIEHL-UHFFFAOYSA-N 0 2 192.193 1.392 10 0 ADAELN Cc1cn2cc([S-])ccc2[nH+]1 89201664 343672797 /nfs/dbraw/zinc/67/27/97/343672797.db2.gz CTBLTYTWYBRSLU-UHFFFAOYSA-N 0 2 164.233 1.931 10 0 ADAELN Cc1c[nH+]c(C(=O)[O-])c2ocnc12 89211731 343673390 /nfs/dbraw/zinc/67/33/90/343673390.db2.gz VZEZXFAINXMYAY-UHFFFAOYSA-N 0 2 178.147 1.229 10 0 ADAELN Cc1c[nH+]c(C(=O)[O-])c2[nH]ccc12 89213034 343673445 /nfs/dbraw/zinc/67/34/45/343673445.db2.gz OVXCHTXCPFYKKX-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN Cc1cc2[nH]ccc2c(C(=O)[O-])[nH+]1 89220792 343674006 /nfs/dbraw/zinc/67/40/06/343674006.db2.gz GDJAJWRYNPYEDA-UHFFFAOYSA-N 0 2 176.175 1.570 10 0 ADAELN CCn1cc[nH+]c1/C=C\C(=O)[O-] 95635439 343685075 /nfs/dbraw/zinc/68/50/75/343685075.db2.gz DOQUAICTHKEIND-ARJAWSKDSA-N 0 2 166.180 1.001 10 0 ADAELN Cc1cc2c(C(=O)[O-])c[nH]c2c(C)[nH+]1 95919859 343689557 /nfs/dbraw/zinc/68/95/57/343689557.db2.gz IVCWQHSWSXBCFV-UHFFFAOYSA-N 0 2 190.202 1.878 10 0 ADAELN Cc1cc2[nH]c(C)c(C(=O)[O-])c2c[nH+]1 95920054 343690311 /nfs/dbraw/zinc/69/03/11/343690311.db2.gz ZEDDPAFPXTVOGR-UHFFFAOYSA-N 0 2 190.202 1.878 10 0 ADAELN Cc1[nH]c2c(C)[nH+]ccc2c1C(=O)[O-] 95920056 343690328 /nfs/dbraw/zinc/69/03/28/343690328.db2.gz SGEDYHLJEJVTSB-UHFFFAOYSA-N 0 2 190.202 1.878 10 0 ADAELN Cc1c(C(=O)O)[nH]c2[nH]ccc(=O)c12 95937155 343691582 /nfs/dbraw/zinc/69/15/82/343691582.db2.gz XOQWGIOMKIVTEO-UHFFFAOYSA-N 0 2 192.174 1.275 10 0 ADAELN O=C([O-])c1[nH+]ccc2[nH]cc(F)c12 96320868 343695805 /nfs/dbraw/zinc/69/58/05/343695805.db2.gz KAQBRDXDWSMGFX-UHFFFAOYSA-N 0 2 180.138 1.400 10 0 ADAELN O=C([O-])c1cc2[nH]cc(F)c2c[nH+]1 96320874 343696029 /nfs/dbraw/zinc/69/60/29/343696029.db2.gz ZEOKEINYCBUDLD-UHFFFAOYSA-N 0 2 180.138 1.400 10 0 ADAELN Cc1cccn2c(C)c(C(=O)[O-])[nH+]c12 96321172 343696465 /nfs/dbraw/zinc/69/64/65/343696465.db2.gz WGFAQVYJOZBDLS-UHFFFAOYSA-N 0 2 190.202 1.649 10 0 in-vitro ADAELN O=C([O-])Cc1cn2c(F)cccc2[nH+]1 96321270 343696479 /nfs/dbraw/zinc/69/64/79/343696479.db2.gz CJUNQNQVRWLMGQ-UHFFFAOYSA-N 0 2 194.165 1.101 10 0 ADAELN Cc1ccc(C2=NNC(=O)C2)cc1 100127696 343711609 /nfs/dbraw/zinc/71/16/09/343711609.db2.gz DDFWVWUTJUSDMK-UHFFFAOYSA-N 0 2 174.203 1.219 10 0 ADAELN Cc1cn2c([S-])cccc2[nH+]1 100292409 343714773 /nfs/dbraw/zinc/71/47/73/343714773.db2.gz LIYBNVSCLUKOLF-UHFFFAOYSA-N 0 2 164.233 1.931 10 0 ADAELN C[C@@]1(O)C=C2SC=CNC2=C1O 100299125 343715132 /nfs/dbraw/zinc/71/51/32/343715132.db2.gz LHJJHNPFDMGTGH-MRVPVSSYSA-N 0 2 183.232 1.212 10 0 ADAELN C[C@]1(O)C=C2SC=CNC2=C1O 100299121 343715217 /nfs/dbraw/zinc/71/52/17/343715217.db2.gz LHJJHNPFDMGTGH-QMMMGPOBSA-N 0 2 183.232 1.212 10 0 ADAELN CC1=C2NC(C(=O)[O-])=C(C)[N@H+]2CC=C1 100418275 343716469 /nfs/dbraw/zinc/71/64/69/343716469.db2.gz WMFWPJJGJZOGNW-UHFFFAOYSA-N 0 2 192.218 1.009 10 0 ADAELN CC1=C2NC(C(=O)[O-])=C(C)[N@@H+]2CC=C1 100418275 343716472 /nfs/dbraw/zinc/71/64/72/343716472.db2.gz WMFWPJJGJZOGNW-UHFFFAOYSA-N 0 2 192.218 1.009 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])c2n1CCC[C@@H]2C 107182879 343747463 /nfs/dbraw/zinc/74/74/63/343747463.db2.gz OAZBAGRMSSRPNH-LURJTMIESA-N 0 2 194.234 1.787 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])c2n1CCC[C@H]2C 107182882 343747484 /nfs/dbraw/zinc/74/74/84/343747484.db2.gz OAZBAGRMSSRPNH-ZCFIWIBFSA-N 0 2 194.234 1.787 10 0 ADAELN Nc1c[nH+]c(C2CC2)c(C(=O)[O-])c1 108291812 343751640 /nfs/dbraw/zinc/75/16/40/343751640.db2.gz FIDYRCQIBPOAIC-UHFFFAOYSA-N 0 2 178.191 1.239 10 0 ADAELN CC(=O)Nc1cccc(S)c1 114926733 343764986 /nfs/dbraw/zinc/76/49/86/343764986.db2.gz TVADFTBCWGPXSK-UHFFFAOYSA-N 0 2 167.233 1.934 10 0 ADAELN CC1=NN(CC(C)C)C(=O)C1 115560223 343767431 /nfs/dbraw/zinc/76/74/31/343767431.db2.gz FMVKYZMRGVHXPM-UHFFFAOYSA-N 0 2 154.213 1.553 10 0 ADAELN CN1N=C(c2ccccn2)CC1=O 116232315 343768488 /nfs/dbraw/zinc/76/84/88/343768488.db2.gz AJUDTJHWOBQDGA-UHFFFAOYSA-N 0 2 175.191 1.188 10 0 ADAELN CCN1N=C(c2ccccn2)CC1=O 116234525 343768510 /nfs/dbraw/zinc/76/85/10/343768510.db2.gz BTZZDUGBTDKWMM-UHFFFAOYSA-N 0 2 189.218 1.671 10 0 ADAELN O=Cc1c(O)cc(O)cc1Cl 117812605 343773703 /nfs/dbraw/zinc/77/37/03/343773703.db2.gz IEBZIQWQUFKXMM-UHFFFAOYSA-N 0 2 172.567 1.564 10 0 ADAELN CC(C)(C)OC(=O)c1cc(C=O)n[nH]1 118314560 343775615 /nfs/dbraw/zinc/77/56/15/343775615.db2.gz DVBJWZRNBWIPCH-UHFFFAOYSA-N 0 2 196.206 1.178 10 0 ADAELN Cn1nc(C(F)F)[nH]c1=S 127735524 343817760 /nfs/dbraw/zinc/81/77/60/343817760.db2.gz LFPMFUXTTHIASV-UHFFFAOYSA-N 0 2 165.168 1.041 10 0 ADAELN CCCc1cc2nc(C)cc(=O)n2[nH]1 127956016 343821734 /nfs/dbraw/zinc/82/17/34/343821734.db2.gz NCEKEEZZNOVGGP-UHFFFAOYSA-N 0 2 191.234 1.284 10 0 ADAELN CC(=O)c1cc(S)ccc1N 128998589 343842727 /nfs/dbraw/zinc/84/27/27/343842727.db2.gz HRQZIMGWJJAQTF-UHFFFAOYSA-N 0 2 167.233 1.760 10 0 ADAELN CCc1cc(=O)n2nc(C)c(C)c2[nH]1 129417871 343849272 /nfs/dbraw/zinc/84/92/72/343849272.db2.gz REKKCDREAGROQD-UHFFFAOYSA-N 0 2 191.234 1.202 10 0 ADAELN CCc1cc(=O)n2[nH]c(C)c(C)c2n1 129417871 343849274 /nfs/dbraw/zinc/84/92/74/343849274.db2.gz REKKCDREAGROQD-UHFFFAOYSA-N 0 2 191.234 1.202 10 0 ADAELN CCc1cc(=O)n2[nH]c(CC)cc2n1 129392870 343849395 /nfs/dbraw/zinc/84/93/95/343849395.db2.gz DEWZCWWYOUIRIS-UHFFFAOYSA-N 0 2 191.234 1.147 10 0 ADAELN CCc1c(C)nc2c(C)c[nH]n2c1=O 129428869 343849902 /nfs/dbraw/zinc/84/99/02/343849902.db2.gz GZQQOJQBIIGBAT-UHFFFAOYSA-N 0 2 191.234 1.202 10 0 ADAELN Cc1c[nH]n2c(=O)cc(C(C)C)nc12 129430459 343850083 /nfs/dbraw/zinc/85/00/83/343850083.db2.gz NPAOZHXOUCIGKF-UHFFFAOYSA-N 0 2 191.234 1.454 10 0 ADAELN Cc1cnn2c(=O)cc(C(C)C)[nH]c12 129430459 343850086 /nfs/dbraw/zinc/85/00/86/343850086.db2.gz NPAOZHXOUCIGKF-UHFFFAOYSA-N 0 2 191.234 1.454 10 0 ADAELN CN1Cc2cc(S)ccc2NC1=O 131137011 343880542 /nfs/dbraw/zinc/88/05/42/343880542.db2.gz HOHJAECHCLXMBR-UHFFFAOYSA-N 0 2 194.259 1.953 10 0 ADAELN CC(C)(C)Oc1ccc[nH+]c1C(=O)[O-] 132064623 343893496 /nfs/dbraw/zinc/89/34/96/343893496.db2.gz STXSXOVUXYJJLQ-UHFFFAOYSA-N 0 2 195.218 1.957 10 0 ADAELN Cc1cnc(-c2n[nH]c(Cl)n2)nc1 132755940 343903804 /nfs/dbraw/zinc/90/38/04/343903804.db2.gz YUVNWWRBMUMYLT-UHFFFAOYSA-N 0 2 195.613 1.224 10 0 ADAELN CCNC(=O)c1ccc(S)c(N)c1 133122898 343911992 /nfs/dbraw/zinc/91/19/92/343911992.db2.gz FMJKXESJGRFIIJ-UHFFFAOYSA-N 0 2 196.275 1.307 10 0 ADAELN CN(C)C(=O)c1ccc(S)c(N)c1 133126752 343912087 /nfs/dbraw/zinc/91/20/87/343912087.db2.gz HELAMNGIBCKUMX-UHFFFAOYSA-N 0 2 196.275 1.259 10 0 ADAELN CCCc1[nH+]c(C[NH3+])c2ccccn12 134145495 343934704 /nfs/dbraw/zinc/93/47/04/343934704.db2.gz XWZIINSZHGTBGT-UHFFFAOYSA-N 0 2 189.262 1.746 10 0 ADAELN CC(C)Cn1[nH]c2c(c1=O)CSC2 134549784 343944652 /nfs/dbraw/zinc/94/46/52/343944652.db2.gz GUPYWNDLAOIHQP-ZETCQYMHSA-N 0 2 198.291 1.204 10 0 ADAELN CC[C@H](C)n1[nH]c2c(c1=O)CSC2 134551550 343944717 /nfs/dbraw/zinc/94/47/17/343944717.db2.gz VCHQXESYGQWHTC-BQBZGAKWSA-N 0 2 198.291 1.346 10 0 ADAELN CC[C@@H](C)n1[nH]c2c(c1=O)CSC2 134551481 343944779 /nfs/dbraw/zinc/94/47/79/343944779.db2.gz VCHQXESYGQWHTC-RNFRBKRXSA-N 0 2 198.291 1.346 10 0 ADAELN CC[C@@H](C)n1[nH]c2c(c1=O)CSC2 134551526 343944801 /nfs/dbraw/zinc/94/48/01/343944801.db2.gz VCHQXESYGQWHTC-RQJHMYQMSA-N 0 2 198.291 1.346 10 0 ADAELN CCCn1[nH]c2c(c1=O)CSC2 134551055 343944843 /nfs/dbraw/zinc/94/48/43/343944843.db2.gz OUHGUIOERQJULJ-UHFFFAOYSA-N 0 2 184.264 1.746 10 0 ADAELN CC[C@H](C)n1[nH]c2c(c1=O)CSC2 134551502 343944915 /nfs/dbraw/zinc/94/49/15/343944915.db2.gz VCHQXESYGQWHTC-NKWVEPMBSA-N 0 2 198.291 1.346 10 0 ADAELN Cc1ccc([C@H]2OC(=O)NC2=O)s1 137850651 343987313 /nfs/dbraw/zinc/98/73/13/343987313.db2.gz VZBGKODBFGPEAQ-ZCFIWIBFSA-N 0 2 197.215 1.364 10 0 ADAELN O=C1NC(=O)[C@@H](c2cccs2)O1 137850372 343987340 /nfs/dbraw/zinc/98/73/40/343987340.db2.gz SFYATIFKLMENCP-RXMQYKEDSA-N 0 2 183.188 1.056 10 0 ADAELN Cc1ccsc1[C@H]1OC(=O)NC1=O 137850513 343987374 /nfs/dbraw/zinc/98/73/74/343987374.db2.gz QPTABTSFNCQYLC-RXMQYKEDSA-N 0 2 197.215 1.364 10 0 ADAELN CCOc1ccc(CC)[nH+]c1C(=O)[O-] 139916497 343996817 /nfs/dbraw/zinc/99/68/17/343996817.db2.gz ALZIFPMBSULNIF-UHFFFAOYSA-N 0 2 195.218 1.741 10 0 ADAELN CCc1cc([NH3+])cc(C(=O)[O-])c1O 141668402 344007449 /nfs/dbraw/zinc/00/74/49/344007449.db2.gz BTHHGOSDHJYZAY-UHFFFAOYSA-N 0 2 181.191 1.235 10 0 ADAELN CNC(=O)Cc1ccc(S)cc1 142214484 344010757 /nfs/dbraw/zinc/01/07/57/344010757.db2.gz VHQPBCFVTJCBJH-UHFFFAOYSA-N 0 2 181.260 1.264 10 0 ADAELN O/N=C/c1c(O)ccc(O)c1Cl 144181512 344025123 /nfs/dbraw/zinc/02/51/23/344025123.db2.gz WJLYTUNRMGYVQW-YCRREMRBSA-N 0 2 187.582 1.559 10 0 ADAELN CC(=O)c1ccc(S)c(N)c1 146108486 344038799 /nfs/dbraw/zinc/03/87/99/344038799.db2.gz JNWHTINWIJHHDJ-UHFFFAOYSA-N 0 2 167.233 1.760 10 0 ADAELN CC(C)(C)c1[nH]oc(=O)c1C=O 146799769 344041851 /nfs/dbraw/zinc/04/18/51/344041851.db2.gz KBWPUWZBXIJIJQ-UHFFFAOYSA-N 0 2 169.180 1.490 10 0 ADAELN CN(C)Nc1nc(C2CC2)ns1 148210160 344050656 /nfs/dbraw/zinc/05/06/56/344050656.db2.gz HFJQCFCUXXEQKY-UHFFFAOYSA-N 0 2 184.268 1.304 10 0 ADAELN CC(C)c1nsc(NN(C)C)n1 148231433 344051643 /nfs/dbraw/zinc/05/16/43/344051643.db2.gz VNSKNUFEHFREIV-UHFFFAOYSA-N 0 2 186.284 1.550 10 0 ADAELN Cc1cc([NH2+][C@H](C)C(=O)[O-])ccc1O 148263503 344051890 /nfs/dbraw/zinc/05/18/90/344051890.db2.gz VTJIRBPRDQYTKB-SSDOTTSWSA-N 0 2 195.218 1.586 10 0 ADAELN c1nnc(NN2CCCCC2)s1 148253536 344051901 /nfs/dbraw/zinc/05/19/01/344051901.db2.gz VXUGXJVIKNFYEJ-UHFFFAOYSA-N 0 2 184.268 1.351 10 0 ADAELN Cc1cc([NH2+][C@@H](C)C(=O)[O-])ccc1O 148263310 344051998 /nfs/dbraw/zinc/05/19/98/344051998.db2.gz VTJIRBPRDQYTKB-ZETCQYMHSA-N 0 2 195.218 1.586 10 0 ADAELN O=C([O-])c1c(Cl)ccn2cc[nH+]c12 149547809 344067441 /nfs/dbraw/zinc/06/74/41/344067441.db2.gz PABKKTYWPHUCIS-UHFFFAOYSA-N 0 2 196.593 1.686 10 0 ADAELN CC1(C)C[C@H]1n1c(CO)n[nH]c1=S 155643224 344080198 /nfs/dbraw/zinc/08/01/98/344080198.db2.gz LFAJIIZDSFRANZ-RXMQYKEDSA-N 0 2 199.279 1.030 10 0 ADAELN CC1(C)C[C@@H]1n1c(CO)n[nH]c1=S 155643119 344080499 /nfs/dbraw/zinc/08/04/99/344080499.db2.gz LFAJIIZDSFRANZ-YFKPBYRVSA-N 0 2 199.279 1.030 10 0 ADAELN CC(C)OCc1n[nH]c(=S)o1 156781386 344095284 /nfs/dbraw/zinc/09/52/84/344095284.db2.gz DSUOFUXYDJLKBD-UHFFFAOYSA-N 0 2 174.225 1.283 10 0 ADAELN O=C(Cc1cncs1)C(F)(F)F 157001041 344099064 /nfs/dbraw/zinc/09/90/64/344099064.db2.gz AZJOTFGTKDPHSI-UHFFFAOYSA-N 0 2 195.165 1.817 10 0 ADAELN CCc1ccc(-c2cc(=O)[nH][nH]2)s1 157397738 344105320 /nfs/dbraw/zinc/10/53/20/344105320.db2.gz XUNKYSFUYZSALR-UHFFFAOYSA-N 0 2 194.259 1.535 10 0 ADAELN Cc1ccsc1-c1cc(=O)[nH][nH]1 157402519 344105412 /nfs/dbraw/zinc/10/54/12/344105412.db2.gz VRRMJICTIQYWPP-UHFFFAOYSA-N 0 2 180.232 1.281 10 0 ADAELN Cc1ccc(-c2cc(=O)[nH][nH]2)s1 157398111 344105912 /nfs/dbraw/zinc/10/59/12/344105912.db2.gz BAXPREVPYJFULG-UHFFFAOYSA-N 0 2 180.232 1.281 10 0 ADAELN Cc1ccc(-c2cc(=O)[nH][nH]2)o1 157434592 344106984 /nfs/dbraw/zinc/10/69/84/344106984.db2.gz DKMREPPPOCHFBY-UHFFFAOYSA-N 0 2 164.164 1.684 10 0 ADAELN O=c1cc(-c2ccc(F)cn2)[nH][nH]1 157433798 344106998 /nfs/dbraw/zinc/10/69/98/344106998.db2.gz VKCMKLJMFMDYBR-UHFFFAOYSA-N 0 2 179.154 1.316 10 0 ADAELN CN1N=C(c2ccsc2)CC1=O 157417943 344107079 /nfs/dbraw/zinc/10/70/79/344107079.db2.gz OCOIFLIXTRTWAX-UHFFFAOYSA-N 0 2 180.232 1.314 10 0 ADAELN Cn1[nH]c(-c2ccsc2)cc1=O 157417943 344107080 /nfs/dbraw/zinc/10/70/80/344107080.db2.gz OCOIFLIXTRTWAX-UHFFFAOYSA-N 0 2 180.232 1.314 10 0 ADAELN CN1N=C(c2cccnc2)CC1=O 157439718 344107600 /nfs/dbraw/zinc/10/76/00/344107600.db2.gz OXEOSCGPALBYPP-UHFFFAOYSA-N 0 2 175.191 1.188 10 0 ADAELN Cn1[nH]c(-c2cccnc2)cc1=O 157439718 344107603 /nfs/dbraw/zinc/10/76/03/344107603.db2.gz OXEOSCGPALBYPP-UHFFFAOYSA-N 0 2 175.191 1.188 10 0 ADAELN CCc1[nH+]c(C)c(C(=O)[O-])cc1C 157598671 344109831 /nfs/dbraw/zinc/10/98/31/344109831.db2.gz ZUFIWXUWGFDETK-UHFFFAOYSA-N 0 2 179.219 1.959 10 0 ADAELN COCc1cc(C(=O)[O-])c(C)[nH+]c1C 158042012 344117442 /nfs/dbraw/zinc/11/74/42/344117442.db2.gz UMUUJGHGRKDMHX-UHFFFAOYSA-N 0 2 195.218 1.543 10 0 ADAELN CCOC(C)(C)c1nc(=S)o[nH]1 158748519 344131522 /nfs/dbraw/zinc/13/15/22/344131522.db2.gz UHKVQFKVFYYILO-UHFFFAOYSA-N 0 2 188.252 1.630 10 0 ADAELN COC1(c2nc(=S)o[nH]2)CCC1 158745412 344131868 /nfs/dbraw/zinc/13/18/68/344131868.db2.gz LKBWUCGQTQYCIS-UHFFFAOYSA-N 0 2 186.236 1.384 10 0 ADAELN CC1(Nc2[nH+]cccc2C(=O)[O-])CC1 159259551 344141197 /nfs/dbraw/zinc/14/11/97/344141197.db2.gz CAYFMOWUMKKXBX-UHFFFAOYSA-N 0 2 192.218 1.744 10 0 ADAELN Cc1occc1-c1nc(=S)o[nH]1 160444596 344166537 /nfs/dbraw/zinc/16/65/37/344166537.db2.gz AAGQSZOHXLOYTL-UHFFFAOYSA-N 0 2 182.204 1.927 10 0 ADAELN Cn1c[nH+]cc1[C@@H]([NH3+])C1CCC1 161471807 344191878 /nfs/dbraw/zinc/19/18/78/344191878.db2.gz WAFRHKQWYMJNTP-VIFPVBQESA-N 0 2 165.240 1.220 10 0 ADAELN Cn1c[nH+]cc1[C@H]([NH3+])C1CCC1 161471697 344192021 /nfs/dbraw/zinc/19/20/21/344192021.db2.gz WAFRHKQWYMJNTP-SECBINFHSA-N 0 2 165.240 1.220 10 0 ADAELN O=C1C=NN(C[C@H]2CCCCO2)C1 161865681 344199785 /nfs/dbraw/zinc/19/97/85/344199785.db2.gz IEJRJBQZYXIYQQ-SECBINFHSA-N 0 2 182.223 1.158 10 0 ADAELN O=C1C=NN(Cc2ccccc2F)C1 161865415 344199879 /nfs/dbraw/zinc/19/98/79/344199879.db2.gz CMOAASAAHVSUNP-UHFFFAOYSA-N 0 2 192.193 1.776 10 0 ADAELN CC(C)(C)OCCN1CC(=O)C=N1 161884715 344199961 /nfs/dbraw/zinc/19/99/61/344199961.db2.gz GXXUIHOHDAOHLN-UHFFFAOYSA-N 0 2 184.239 1.404 10 0 ADAELN O=C1C=NN(C[C@@H]2CCCCO2)C1 161865566 344200033 /nfs/dbraw/zinc/20/00/33/344200033.db2.gz IEJRJBQZYXIYQQ-VIFPVBQESA-N 0 2 182.223 1.158 10 0 ADAELN C[C@H]1C[C@H](c2n[nH]c(=S)o2)CO1 162141184 344203757 /nfs/dbraw/zinc/20/37/57/344203757.db2.gz XRKAXDQKJCMAPA-WHFBIAKZSA-N 0 2 186.236 1.251 10 0 ADAELN C[C@H]1C[C@@H](c2n[nH]c(=S)o2)CO1 162141440 344203857 /nfs/dbraw/zinc/20/38/57/344203857.db2.gz XRKAXDQKJCMAPA-CRCLSJGQSA-N 0 2 186.236 1.251 10 0 ADAELN C[C@@H]1C[C@H](c2n[nH]c(=S)o2)CO1 162141038 344203902 /nfs/dbraw/zinc/20/39/02/344203902.db2.gz XRKAXDQKJCMAPA-UHNVWZDZSA-N 0 2 186.236 1.251 10 0 ADAELN C[C@@H]1C[C@@H](c2n[nH]c(=S)o2)CO1 162141297 344203921 /nfs/dbraw/zinc/20/39/21/344203921.db2.gz XRKAXDQKJCMAPA-RFZPGFLSSA-N 0 2 186.236 1.251 10 0 ADAELN S=c1[nH]nc(-c2cncnc2)o1 163130027 344219538 /nfs/dbraw/zinc/21/95/38/344219538.db2.gz TWKQNTLSCKFGLT-UHFFFAOYSA-N 0 2 180.192 1.189 10 0 ADAELN O=C([O-])N1CCCC[C@@H]1c1[nH]cc[nH+]1 163222863 344220944 /nfs/dbraw/zinc/22/09/44/344220944.db2.gz SPSJTMIAHZCTRN-SSDOTTSWSA-N 0 2 195.222 1.615 10 0 ADAELN O=C([O-])N1CCCC[C@H]1c1[nH]cc[nH+]1 163222758 344221082 /nfs/dbraw/zinc/22/10/82/344221082.db2.gz SPSJTMIAHZCTRN-ZETCQYMHSA-N 0 2 195.222 1.615 10 0 ADAELN CO[C@@H](C)c1n[nH]c(=S)o1 163849186 344231208 /nfs/dbraw/zinc/23/12/08/344231208.db2.gz AFLHPPHYNGHMSL-VKHMYHEASA-N 0 2 160.198 1.066 10 0 ADAELN CO[C@H](C)c1n[nH]c(=S)o1 163849312 344231261 /nfs/dbraw/zinc/23/12/61/344231261.db2.gz AFLHPPHYNGHMSL-GSVOUGTGSA-N 0 2 160.198 1.066 10 0 ADAELN CC[C@H](C)Cc1n[nH]c(=S)o1 164419826 344244499 /nfs/dbraw/zinc/24/44/99/344244499.db2.gz NHNTXLMTQKXFNE-YFKPBYRVSA-N 0 2 172.253 1.947 10 0 ADAELN CC[C@@H](C)Cc1n[nH]c(=S)o1 164419710 344244605 /nfs/dbraw/zinc/24/46/05/344244605.db2.gz NHNTXLMTQKXFNE-RXMQYKEDSA-N 0 2 172.253 1.947 10 0 ADAELN c1[nH]nnc1-c1nc(C2CC2)cs1 164716059 344250395 /nfs/dbraw/zinc/25/03/95/344250395.db2.gz YSYHVFCHZJTWFA-UHFFFAOYSA-N 0 2 192.247 1.806 10 0 ADAELN CCc1csc(-c2c[nH]nn2)n1 164727188 344250820 /nfs/dbraw/zinc/25/08/20/344250820.db2.gz IWSDFWYCLCHZNB-UHFFFAOYSA-N 0 2 180.236 1.491 10 0 ADAELN Cc1ccncc1-c1nc(=S)o[nH]1 164914505 344254289 /nfs/dbraw/zinc/25/42/89/344254289.db2.gz STLOVMPJMFESCS-UHFFFAOYSA-N 0 2 193.231 1.729 10 0 ADAELN CC(=O)c1cc(F)c(O)cc1F 166097528 344274935 /nfs/dbraw/zinc/27/49/35/344274935.db2.gz BKXQUCZLTRMRHE-UHFFFAOYSA-N 0 2 172.130 1.873 10 0 ADAELN CCC1NC(C(C)(C)C)=NC1=O 166340280 344279353 /nfs/dbraw/zinc/27/93/53/344279353.db2.gz YDUHEBUEMXBCST-UHFFFAOYSA-N 0 2 168.240 1.975 10 0 ADAELN O=C([O-])/C=C/c1cccc2[nH+]ccn12 166471476 344282841 /nfs/dbraw/zinc/28/28/41/344282841.db2.gz KGOUNFPPGBDCNZ-SNAWJCMRSA-N 0 2 188.186 1.432 10 0 ADAELN CC(C)(C)Cn1c[nH+]c(C(=O)[O-])c1 167209030 344300242 /nfs/dbraw/zinc/30/02/42/344300242.db2.gz BOEPDRIJAIWUBD-UHFFFAOYSA-N 0 2 182.223 1.627 10 0 ADAELN CC1(Nc2ccc(C(=O)[O-])c[nH+]2)CC1 168093716 344320687 /nfs/dbraw/zinc/32/06/87/344320687.db2.gz ROPWIRZPIMFBLR-UHFFFAOYSA-N 0 2 192.218 1.744 10 0 ADAELN O=C1NCCCc2ccc(S)cc21 168148295 344322352 /nfs/dbraw/zinc/32/23/52/344322352.db2.gz PZNYCMYMOCVJEC-UHFFFAOYSA-N 0 2 193.271 1.651 10 0 ADAELN CC(=O)c1ccc(S)cc1N 168206233 344324931 /nfs/dbraw/zinc/32/49/31/344324931.db2.gz UTEFMIHLWBRIAR-UHFFFAOYSA-N 0 2 167.233 1.760 10 0 ADAELN CC[C@H]([NH2+]c1ccc(O)cc1)C(=O)[O-] 168294970 344327267 /nfs/dbraw/zinc/32/72/67/344327267.db2.gz ZTUXOKMUKOITTF-VIFPVBQESA-N 0 2 195.218 1.667 10 0 ADAELN CC[C@@H]([NH2+]c1ccc(O)cc1)C(=O)[O-] 168295051 344327420 /nfs/dbraw/zinc/32/74/20/344327420.db2.gz ZTUXOKMUKOITTF-SECBINFHSA-N 0 2 195.218 1.667 10 0 ADAELN O=C(/C=N/O)c1cccc(Cl)c1 169131046 344346202 /nfs/dbraw/zinc/34/62/02/344346202.db2.gz YJVZGCUDDGHDMM-BJMVGYQFSA-N 0 2 183.594 1.983 10 0 ADAELN c1nnc(-c2ccc3c(c2)C[NH2+]C3)[nH]1 169157588 344347332 /nfs/dbraw/zinc/34/73/32/344347332.db2.gz DHFIVKVNXNTQTL-UHFFFAOYSA-N 0 2 186.218 1.075 10 0 ADAELN COc1cccc2c1NC(=O)CC2=O 198244625 344360389 /nfs/dbraw/zinc/36/03/89/344360389.db2.gz RTVHGTINVQIECB-UHFFFAOYSA-N 0 2 191.186 1.220 10 0 ADAELN Cc1c(S)ccc(N)c1O 211726316 344378690 /nfs/dbraw/zinc/37/86/90/344378690.db2.gz XHANRJZCLDFKHA-UHFFFAOYSA-N 0 2 155.222 1.572 10 0 ADAELN CCc1cc([NH3+])cc(C(=O)[O-])c1OC 214791522 344383332 /nfs/dbraw/zinc/38/33/32/344383332.db2.gz SAQXCUYJKYMYSE-UHFFFAOYSA-N 0 2 195.218 1.538 10 0 ADAELN Cc1cc(OC(C)C)cc(C(=O)[O-])[nH+]1 214953244 344384407 /nfs/dbraw/zinc/38/44/07/344384407.db2.gz YHEMZZBNYMDZIR-UHFFFAOYSA-N 0 2 195.218 1.875 10 0 ADAELN Nc1[nH+]cc(Cl)cc1[S-] 217018972 344400542 /nfs/dbraw/zinc/40/05/42/344400542.db2.gz ISCFXSLWXCHDHO-UHFFFAOYSA-N 0 2 160.629 1.606 10 0 ADAELN Cc1cc(OCCF)c[nH+]c1C(=O)[O-] 217080152 344400823 /nfs/dbraw/zinc/40/08/23/344400823.db2.gz SJMQIYRGUYXBJF-UHFFFAOYSA-N 0 2 199.181 1.437 10 0 ADAELN Cc1ccc(C2=C(O)COC2=O)cc1 217081606 344400839 /nfs/dbraw/zinc/40/08/39/344400839.db2.gz AABKQBNCAREVSD-UHFFFAOYSA-N 0 2 190.198 1.821 10 0 ADAELN COC(=O)c1scnc1S 217749180 344405767 /nfs/dbraw/zinc/40/57/67/344405767.db2.gz HEXGTCUYYRAPCS-UHFFFAOYSA-N 0 2 175.234 1.218 10 0 ADAELN O=Cc1ccc(Cl)c(O)c1F 220656406 344434159 /nfs/dbraw/zinc/43/41/59/344434159.db2.gz LOLCZEHXVBLXEQ-UHFFFAOYSA-N 0 2 174.558 1.997 10 0 ADAELN O=C([O-])c1[nH+]ccn1[C@H]1CCSC1 221473772 344444017 /nfs/dbraw/zinc/44/40/17/344444017.db2.gz LQBWPTUWIPBENJ-LURJTMIESA-N 0 2 198.247 1.259 10 0 ADAELN O=C([O-])c1[nH+]ccn1[C@@H]1CCSC1 221473728 344444045 /nfs/dbraw/zinc/44/40/45/344444045.db2.gz LQBWPTUWIPBENJ-ZCFIWIBFSA-N 0 2 198.247 1.259 10 0 ADAELN CC(C)(C)C[C@@H]1OC(=O)NC1=O 222022681 344448319 /nfs/dbraw/zinc/44/83/19/344448319.db2.gz HDJSPPBNGDRBCW-YFKPBYRVSA-N 0 2 171.196 1.058 10 0 ADAELN CC(C)(C)C[C@H]1OC(=O)NC1=O 222022628 344448325 /nfs/dbraw/zinc/44/83/25/344448325.db2.gz HDJSPPBNGDRBCW-RXMQYKEDSA-N 0 2 171.196 1.058 10 0 ADAELN O=c1c(Cl)c[nH]c(F)c1F 222893090 344455169 /nfs/dbraw/zinc/45/51/69/344455169.db2.gz BCLKGGVDRBOMQA-UHFFFAOYSA-N 0 2 165.526 1.307 10 0 ADAELN Cc1ccc(OC2C[NH2+]C2)c(C)[nH+]1 224562355 344470386 /nfs/dbraw/zinc/47/03/86/344470386.db2.gz PTGJVKDZMBCVHH-UHFFFAOYSA-N 0 2 178.235 1.049 10 0 ADAELN O=c1cc(O)c2ccsc2[nH]1 225216973 344478573 /nfs/dbraw/zinc/47/85/73/344478573.db2.gz BYPSAMJYXBADDL-UHFFFAOYSA-N 0 2 167.189 1.273 10 0 ADAELN O=C1CC(=O)c2ccsc2N1 225216973 344478575 /nfs/dbraw/zinc/47/85/75/344478575.db2.gz BYPSAMJYXBADDL-UHFFFAOYSA-N 0 2 167.189 1.273 10 0 ADAELN CCNC(=O)c1cccc(S)c1 229308023 344590288 /nfs/dbraw/zinc/59/02/88/344590288.db2.gz WHSAYIIQUGRJNX-UHFFFAOYSA-N 0 2 181.260 1.725 10 0 ADAELN COC(C)(C)c1n[nH]c(=S)o1 230939159 344645581 /nfs/dbraw/zinc/64/55/81/344645581.db2.gz RWKNAGXMVHFCBY-UHFFFAOYSA-N 0 2 174.225 1.240 10 0 ADAELN CCCN1CC[NH+](C2CC2)CC1 231376160 344652218 /nfs/dbraw/zinc/65/22/18/344652218.db2.gz QEXVOPWEOQCKMA-UHFFFAOYSA-N 0 2 168.284 1.176 10 0 ADAELN Cn1c(C(=O)[O-])cn2c(Cl)c[nH+]c12 231792895 344661491 /nfs/dbraw/zinc/66/14/91/344661491.db2.gz JTLMIVOWMBBYMS-UHFFFAOYSA-N 0 2 199.597 1.024 10 0 ADAELN S=C1N=NC(CC2CCC2)O1 232162483 344673049 /nfs/dbraw/zinc/67/30/49/344673049.db2.gz DZFJWCZMICABGB-UHFFFAOYSA-N 0 2 170.237 1.701 10 0 ADAELN S=c1[nH]nc(CC2CCC2)o1 232162483 344673051 /nfs/dbraw/zinc/67/30/51/344673051.db2.gz DZFJWCZMICABGB-UHFFFAOYSA-N 0 2 170.237 1.701 10 0 ADAELN CC(C)(C)n1[nH]c2c(c1=O)COCC2 232515542 344680327 /nfs/dbraw/zinc/68/03/27/344680327.db2.gz IUKUCQYFMXFNIL-UHFFFAOYSA-N 0 2 196.250 1.416 10 0 ADAELN CC(C)Cn1[nH]c2c(c1=O)COCC2 232623237 344685935 /nfs/dbraw/zinc/68/59/35/344685935.db2.gz GGOAUTGRQYWFRX-UHFFFAOYSA-N 0 2 196.250 1.317 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)COCC2 232770349 344689486 /nfs/dbraw/zinc/68/94/86/344689486.db2.gz CBMXCYYJMYRBBF-UHFFFAOYSA-N 0 2 182.223 1.242 10 0 ADAELN CC1(C)C[C@H]1c1[nH]cc(C(=O)[O-])[nH+]1 232822527 344693416 /nfs/dbraw/zinc/69/34/16/344693416.db2.gz OQKCKJAOLUTSFJ-YFKPBYRVSA-N 0 2 180.207 1.621 10 0 ADAELN CC1(C)C[C@H]1c1n[nH]c(=S)o1 232830572 344693611 /nfs/dbraw/zinc/69/36/11/344693611.db2.gz HQDHLOMZIITHFK-BYPYZUCNSA-N 0 2 170.237 1.872 10 0 ADAELN CC1(C)C[C@@H]1c1[nH]cc(C(=O)[O-])[nH+]1 232861309 344695252 /nfs/dbraw/zinc/69/52/52/344695252.db2.gz OQKCKJAOLUTSFJ-RXMQYKEDSA-N 0 2 180.207 1.621 10 0 ADAELN CCOC1(C2=NC(=O)CN2)CCCC1 233709588 344704070 /nfs/dbraw/zinc/70/40/70/344704070.db2.gz TWQFLLQHNAGHLW-UHFFFAOYSA-N 0 2 196.250 1.921 10 0 ADAELN CCSCC1=NC(=O)C(C)N1 233819792 344704820 /nfs/dbraw/zinc/70/48/20/344704820.db2.gz GHOUVXDTKCGPCX-UHFFFAOYSA-N 0 2 172.253 1.677 10 0 ADAELN CC[C@@H](C)n1[nH]c2c(c1=O)COCC2 233862724 344705380 /nfs/dbraw/zinc/70/53/80/344705380.db2.gz JWTSUMYUHIBLMP-HTQZYQBOSA-N 0 2 196.250 1.020 10 0 ADAELN CC[C@@H](C)n1[nH]c2c(c1=O)COCC2 233862717 344705462 /nfs/dbraw/zinc/70/54/62/344705462.db2.gz JWTSUMYUHIBLMP-SFYZADRCSA-N 0 2 196.250 1.020 10 0 ADAELN CC[C@H](C)n1[nH]c2c(c1=O)COCC2 233995930 344709903 /nfs/dbraw/zinc/70/99/03/344709903.db2.gz JWTSUMYUHIBLMP-YUMQZZPRSA-N 0 2 196.250 1.020 10 0 ADAELN CC[C@H](C)n1[nH]c2c(c1=O)COCC2 233995944 344709995 /nfs/dbraw/zinc/70/99/95/344709995.db2.gz JWTSUMYUHIBLMP-JGVFFNPUSA-N 0 2 196.250 1.020 10 0 ADAELN Cc1ccc(S)cc1C(=O)N(C)C 234214647 344715110 /nfs/dbraw/zinc/71/51/10/344715110.db2.gz BCSLDADDEWUVRB-UHFFFAOYSA-N 0 2 195.287 1.986 10 0 ADAELN CCC1NC(C[C@@H]2CCOC2)=NC1=O 234313703 344717215 /nfs/dbraw/zinc/71/72/15/344717215.db2.gz YGMPKSKGYZLOQY-ZETCQYMHSA-N 0 2 196.250 1.257 10 0 ADAELN CCC1NC(CC2CC2)=NC1=O 234313355 344717383 /nfs/dbraw/zinc/71/73/83/344717383.db2.gz KSICOJLWBXRFBC-UHFFFAOYSA-N 0 2 166.224 1.630 10 0 ADAELN CCC1NC(C[C@H]2CCOC2)=NC1=O 234313761 344717444 /nfs/dbraw/zinc/71/74/44/344717444.db2.gz YGMPKSKGYZLOQY-SSDOTTSWSA-N 0 2 196.250 1.257 10 0 ADAELN CNC(=O)c1cc(S)ccc1C 234358664 344718457 /nfs/dbraw/zinc/71/84/57/344718457.db2.gz JFGCPBNCMFQXJZ-UHFFFAOYSA-N 0 2 181.260 1.643 10 0 ADAELN COC(C)(C)C1=NC(=O)C(C)N1 234575414 344723224 /nfs/dbraw/zinc/72/32/24/344723224.db2.gz XSJBBVDJONRSAS-UHFFFAOYSA-N 0 2 170.212 1.305 10 0 ADAELN CO[C@H](C1=NC(=O)C(C)N1)C(C)C 234741828 344726065 /nfs/dbraw/zinc/72/60/65/344726065.db2.gz MQPHHCYWAAOJEY-ZETCQYMHSA-N 0 2 184.239 1.767 10 0 ADAELN CO[C@@H](C1=NC(=O)C(C)N1)C(C)C 234783043 344727509 /nfs/dbraw/zinc/72/75/09/344727509.db2.gz MQPHHCYWAAOJEY-SSDOTTSWSA-N 0 2 184.239 1.767 10 0 ADAELN CC1NC(CC(F)(F)F)=NC1=O 235751483 344765546 /nfs/dbraw/zinc/76/55/46/344765546.db2.gz YUEPHYYLXUSXPS-UHFFFAOYSA-N 0 2 180.129 1.529 10 0 ADAELN Cc1ccc(S)cc1C(N)=O 235787771 344766761 /nfs/dbraw/zinc/76/67/61/344766761.db2.gz WVJWPRWXZYUZST-UHFFFAOYSA-N 0 2 167.233 1.383 10 0 ADAELN CC1NC([C@@H]2CCCOC2)=NC1=O 235833604 344768437 /nfs/dbraw/zinc/76/84/37/344768437.db2.gz AJFAFKRMXJSXAI-SSDOTTSWSA-N 0 2 182.223 1.318 10 0 ADAELN CC1NC(C[C@H]2CCCCO2)=NC1=O 235831202 344768530 /nfs/dbraw/zinc/76/85/30/344768530.db2.gz GUXPBEIBWCXKAU-MRVPVSSYSA-N 0 2 196.250 1.535 10 0 ADAELN O=c1[nH]nc(-c2ccoc2Cl)o1 236045587 344771712 /nfs/dbraw/zinc/77/17/12/344771712.db2.gz LVMOSFHGJDMOMW-UHFFFAOYSA-N 0 2 186.554 1.276 10 0 ADAELN O=c1[nH]nc(-c2ccc(Cl)o2)o1 236042452 344771800 /nfs/dbraw/zinc/77/18/00/344771800.db2.gz VBCOATBZFOLDMG-UHFFFAOYSA-N 0 2 186.554 1.276 10 0 ADAELN O=C1CNC(c2cccc(F)c2)=N1 236576052 344789646 /nfs/dbraw/zinc/78/96/46/344789646.db2.gz XIKXVZPZGNZJDJ-UHFFFAOYSA-N 0 2 178.166 1.921 10 0 ADAELN O=C1CNC(c2ccncc2)=N1 236576164 344789831 /nfs/dbraw/zinc/78/98/31/344789831.db2.gz GPHMWIGSEXIEEX-UHFFFAOYSA-N 0 2 161.164 1.177 10 0 ADAELN O=C1CNC([C@@H]2CCCOC2)=N1 236575318 344789871 /nfs/dbraw/zinc/78/98/71/344789871.db2.gz RKTURMZRNXGGIT-ZCFIWIBFSA-N 0 2 168.196 1.009 10 0 ADAELN O=C1CNC([C@H]2CCCOC2)=N1 236575451 344790013 /nfs/dbraw/zinc/79/00/13/344790013.db2.gz RKTURMZRNXGGIT-LURJTMIESA-N 0 2 168.196 1.009 10 0 ADAELN O=C(NC1CC1)c1cccc(S)c1 236697073 344791049 /nfs/dbraw/zinc/79/10/49/344791049.db2.gz BYYKDNCAMDHPKC-UHFFFAOYSA-N 0 2 193.271 1.868 10 0 ADAELN O=C(NC1CC1)c1ccc(S)cc1 236664235 344791115 /nfs/dbraw/zinc/79/11/15/344791115.db2.gz XXEUCHKSXARXHL-UHFFFAOYSA-N 0 2 193.271 1.868 10 0 ADAELN CC(=O)c1oc2ccccc2c1O 238093081 344793245 /nfs/dbraw/zinc/79/32/45/344793245.db2.gz MTGHJHPGLDINLR-SNVBAGLBSA-N 0 2 176.171 1.219 10 0 ADAELN CC(C)[NH2+]Nc1ccc(C(=O)[O-])cc1 238197805 344795461 /nfs/dbraw/zinc/79/54/61/344795461.db2.gz NGTDQGDIUUNWQK-UHFFFAOYSA-N 0 2 194.234 1.710 10 0 ADAELN CNn1c(C)c2c(c1C(=O)O)CCC2 238331690 344801350 /nfs/dbraw/zinc/80/13/50/344801350.db2.gz NBLLMFTXCUQQMM-UHFFFAOYSA-N 0 2 194.234 1.157 10 0 ADAELN COC(=O)c1cc(C=O)c(O)cc1F 238354063 344802736 /nfs/dbraw/zinc/80/27/36/344802736.db2.gz BKZXRFSUULCBFL-UHFFFAOYSA-N 0 2 198.149 1.130 10 0 ADAELN COC(=O)c1cc(Cl)c(O)cn1 238358638 344803216 /nfs/dbraw/zinc/80/32/16/344803216.db2.gz OZBFNFBYFHNSRJ-UHFFFAOYSA-N 0 2 187.582 1.227 10 0 ADAELN COc1cc(C)c(S)cc1N 238371596 344803545 /nfs/dbraw/zinc/80/35/45/344803545.db2.gz VHMRMYPOUXMTNK-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN COc1c(C)cc[nH+]c1C(=O)[O-] 238367039 344803659 /nfs/dbraw/zinc/80/36/59/344803659.db2.gz ZLDDYCNXBJOFAU-UHFFFAOYSA-N 0 2 167.164 1.097 10 0 ADAELN COC(=O)c1ccc(O)c(Cl)n1 238395162 344804969 /nfs/dbraw/zinc/80/49/69/344804969.db2.gz WHAOZRVKYQVKQD-UHFFFAOYSA-N 0 2 187.582 1.227 10 0 ADAELN Cc1cc(SCC(=O)[O-])cc(C)[nH+]1 238505126 344810074 /nfs/dbraw/zinc/81/00/74/344810074.db2.gz OEQGITVYEIMVAZ-UHFFFAOYSA-N 0 2 197.259 1.875 10 0 ADAELN Cc1ccc2oc(=O)c(N)c(O)c2c1 238538587 344811695 /nfs/dbraw/zinc/81/16/95/344811695.db2.gz FTZQJJVSWBLJQB-UHFFFAOYSA-N 0 2 191.186 1.389 10 0 ADAELN Fc1nc(Cl)nc2nc[nH]c12 238592095 344814832 /nfs/dbraw/zinc/81/48/32/344814832.db2.gz JIFWWRLWSMVPPS-UHFFFAOYSA-N 0 2 172.550 1.145 10 0 ADAELN Oc1c(Br)ccnc1F 238724756 344822212 /nfs/dbraw/zinc/82/22/12/344822212.db2.gz CFGDIKHQQAKZBY-UHFFFAOYSA-N 0 2 191.987 1.689 10 0 ADAELN S=c1[nH]nc([C@@H]2[C@H]3CCC[C@H]32)o1 251211647 344849720 /nfs/dbraw/zinc/84/97/20/344849720.db2.gz LJWYMDOGXDKMLW-FMCRUOTFSA-N 0 2 182.248 1.872 10 0 ADAELN Nc1ccc(CO)cc1S 259504599 344949265 /nfs/dbraw/zinc/94/92/65/344949265.db2.gz OHPCXQMZALIZIC-UHFFFAOYSA-N 0 2 155.222 1.050 10 0 ADAELN Nc1ccc(C=O)cc1S 259596189 344949487 /nfs/dbraw/zinc/94/94/87/344949487.db2.gz VCVVFSXTBBQACQ-UHFFFAOYSA-N 0 2 153.206 1.370 10 0 ADAELN O=C([O-])c1cn(C2CC=CC2)c[nH+]1 300727250 344984028 /nfs/dbraw/zinc/98/40/28/344984028.db2.gz GNZOFJPXRYCETG-UHFFFAOYSA-N 0 2 178.191 1.472 10 0 ADAELN CC1(n2c[nH+]c(C(=O)[O-])c2)CC1 300723257 344984042 /nfs/dbraw/zinc/98/40/42/344984042.db2.gz DQRILONJCCECJN-UHFFFAOYSA-N 0 2 166.180 1.090 10 0 ADAELN CCC1(n2c[nH+]c(C(=O)[O-])c2)CCC1 300735416 344984910 /nfs/dbraw/zinc/98/49/10/344984910.db2.gz KWNSLZUWTLYVPH-UHFFFAOYSA-N 0 2 194.234 1.871 10 0 ADAELN CC1CC(n2c[nH+]c(C(=O)[O-])c2)C1 300737589 344984986 /nfs/dbraw/zinc/98/49/86/344984986.db2.gz LUQHLBSMVZOLPB-UHFFFAOYSA-N 0 2 180.207 1.552 10 0 ADAELN CSC[C@H](C)c1n[nH]c(=S)o1 300739968 344985421 /nfs/dbraw/zinc/98/54/21/344985421.db2.gz ACOBXYKZMPKZFU-BYPYZUCNSA-N 0 2 190.293 1.825 10 0 ADAELN CSC[C@@H](C)c1n[nH]c(=S)o1 300739975 344985434 /nfs/dbraw/zinc/98/54/34/344985434.db2.gz ACOBXYKZMPKZFU-SCSAIBSYSA-N 0 2 190.293 1.825 10 0 ADAELN CC[C@@H]1C[C@H]1n1c[nH+]c(C(=O)[O-])c1 300744467 344986166 /nfs/dbraw/zinc/98/61/66/344986166.db2.gz OLXMDSQCLUBCFQ-HTRCEHHLSA-N 0 2 180.207 1.552 10 0 ADAELN CC[C@H]1C[C@@H]1n1c[nH+]c(C(=O)[O-])c1 300744474 344986286 /nfs/dbraw/zinc/98/62/86/344986286.db2.gz OLXMDSQCLUBCFQ-XPUUQOCRSA-N 0 2 180.207 1.552 10 0 ADAELN CC[C@@H]1C[C@@H]1n1c[nH+]c(C(=O)[O-])c1 300744472 344986450 /nfs/dbraw/zinc/98/64/50/344986450.db2.gz OLXMDSQCLUBCFQ-SVRRBLITSA-N 0 2 180.207 1.552 10 0 ADAELN CC[C@H]1C[C@H]1n1c[nH+]c(C(=O)[O-])c1 300744470 344986558 /nfs/dbraw/zinc/98/65/58/344986558.db2.gz OLXMDSQCLUBCFQ-POYBYMJQSA-N 0 2 180.207 1.552 10 0 ADAELN CC1(n2c[nH+]c(C(=O)[O-])c2)CCC1 300756076 344989951 /nfs/dbraw/zinc/98/99/51/344989951.db2.gz UPWHGXBANXEHFB-UHFFFAOYSA-N 0 2 180.207 1.480 10 0 ADAELN O=C([O-])c1cn([C@H]2CCSC2)c[nH+]1 300766801 344992990 /nfs/dbraw/zinc/99/29/90/344992990.db2.gz YJSHJLCMFQEVLI-LURJTMIESA-N 0 2 198.247 1.259 10 0 ADAELN O=C([O-])c1cn([C@@H]2CCSC2)c[nH+]1 300766804 344993425 /nfs/dbraw/zinc/99/34/25/344993425.db2.gz YJSHJLCMFQEVLI-ZCFIWIBFSA-N 0 2 198.247 1.259 10 0 ADAELN O=c1[nH]nc([C@@H]2CCC(F)(F)C2)[nH]1 300832224 345003782 /nfs/dbraw/zinc/00/37/82/345003782.db2.gz FLGZISJCXQFYQY-SCSAIBSYSA-N 0 2 189.165 1.001 10 0 ADAELN O=c1[nH]nc([C@H]2CCC(F)(F)C2)[nH]1 300832220 345003795 /nfs/dbraw/zinc/00/37/95/345003795.db2.gz FLGZISJCXQFYQY-BYPYZUCNSA-N 0 2 189.165 1.001 10 0 ADAELN C[C@H]1C[C@H]1n1c[nH+]c(C(=O)[O-])c1 300881896 345008595 /nfs/dbraw/zinc/00/85/95/345008595.db2.gz IZHZZMBDBGTISM-CAHLUQPWSA-N 0 2 166.180 1.162 10 0 ADAELN C[C@@H]1C[C@H]1n1c[nH+]c(C(=O)[O-])c1 300881898 345008652 /nfs/dbraw/zinc/00/86/52/345008652.db2.gz IZHZZMBDBGTISM-IYSWYEEDSA-N 0 2 166.180 1.162 10 0 ADAELN C[C@H]1C[C@@H]1n1c[nH+]c(C(=O)[O-])c1 300881897 345008783 /nfs/dbraw/zinc/00/87/83/345008783.db2.gz IZHZZMBDBGTISM-FSPLSTOPSA-N 0 2 166.180 1.162 10 0 ADAELN COc1ccc(C)c(N)c1S 300895689 345010328 /nfs/dbraw/zinc/01/03/28/345010328.db2.gz PHHLHPFLSSIFDS-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN CC1(C)C[C@@H]1n1c[nH+]c(C(=O)[O-])c1 301014231 345026325 /nfs/dbraw/zinc/02/63/25/345026325.db2.gz ZGYZDDQEFOPRFJ-ZETCQYMHSA-N 0 2 180.207 1.552 10 0 ADAELN CC1(C)C[C@H]1n1c[nH+]c(C(=O)[O-])c1 301014228 345026406 /nfs/dbraw/zinc/02/64/06/345026406.db2.gz ZGYZDDQEFOPRFJ-SSDOTTSWSA-N 0 2 180.207 1.552 10 0 ADAELN O=c1[nH]nc([C@H]2CCC(F)(F)C2)o1 301031512 345029662 /nfs/dbraw/zinc/02/96/62/345029662.db2.gz VBAIGLZUHIIERF-BYPYZUCNSA-N 0 2 190.149 1.266 10 0 ADAELN O=c1[nH]nc([C@@H]2CCC(F)(F)C2)o1 301031514 345029861 /nfs/dbraw/zinc/02/98/61/345029861.db2.gz VBAIGLZUHIIERF-SCSAIBSYSA-N 0 2 190.149 1.266 10 0 ADAELN C[C@H](O)c1nnc([C@H]2CCCS2)[nH]1 306164495 345056016 /nfs/dbraw/zinc/05/60/16/345056016.db2.gz BIYFLIMJMBZSTP-NTSWFWBYSA-N 0 2 199.279 1.426 10 0 ADAELN C[C@H](O)c1nnc([C@@H]2CCCS2)[nH]1 306164498 345056150 /nfs/dbraw/zinc/05/61/50/345056150.db2.gz BIYFLIMJMBZSTP-WDSKDSINSA-N 0 2 199.279 1.426 10 0 ADAELN C[C@@H](O)c1nnc([C@@H]2CCCS2)[nH]1 306164497 345056164 /nfs/dbraw/zinc/05/61/64/345056164.db2.gz BIYFLIMJMBZSTP-RITPCOANSA-N 0 2 199.279 1.426 10 0 ADAELN C[C@@H]([C@H]1OC(=O)NC1=O)C(C)(C)C 306179017 345070046 /nfs/dbraw/zinc/07/00/46/345070046.db2.gz ZPPYCHZUYFVVPD-NTSWFWBYSA-N 0 2 185.223 1.304 10 0 ADAELN C[C@H]([C@@H]1OC(=O)NC1=O)C(C)(C)C 306179035 345070129 /nfs/dbraw/zinc/07/01/29/345070129.db2.gz ZPPYCHZUYFVVPD-RITPCOANSA-N 0 2 185.223 1.304 10 0 ADAELN C[C@@H]([C@@H]1OC(=O)NC1=O)C(C)(C)C 306179045 345070230 /nfs/dbraw/zinc/07/02/30/345070230.db2.gz ZPPYCHZUYFVVPD-WDSKDSINSA-N 0 2 185.223 1.304 10 0 ADAELN C[C@H]([C@H]1OC(=O)NC1=O)C(C)(C)C 306179027 345070358 /nfs/dbraw/zinc/07/03/58/345070358.db2.gz ZPPYCHZUYFVVPD-PHDIDXHHSA-N 0 2 185.223 1.304 10 0 ADAELN C[C@H]1CC[C@@H]1n1c[nH+]c(C(=O)[O-])c1 306225509 345118861 /nfs/dbraw/zinc/11/88/61/345118861.db2.gz GDKBDYDLDAOTNG-XPUUQOCRSA-N 0 2 180.207 1.552 10 0 ADAELN C[C@@H]1CC[C@@H]1n1c[nH+]c(C(=O)[O-])c1 306225506 345118878 /nfs/dbraw/zinc/11/88/78/345118878.db2.gz GDKBDYDLDAOTNG-SVRRBLITSA-N 0 2 180.207 1.552 10 0 ADAELN C[C@H]1CC[C@H]1n1c[nH+]c(C(=O)[O-])c1 306225504 345118919 /nfs/dbraw/zinc/11/89/19/345118919.db2.gz GDKBDYDLDAOTNG-POYBYMJQSA-N 0 2 180.207 1.552 10 0 ADAELN C[C@@H]1CC[C@H]1n1c[nH+]c(C(=O)[O-])c1 306225501 345119006 /nfs/dbraw/zinc/11/90/06/345119006.db2.gz GDKBDYDLDAOTNG-HTRCEHHLSA-N 0 2 180.207 1.552 10 0 ADAELN CC(C)CNc1cc[nH+]c(C(=O)[O-])n1 306233068 345126582 /nfs/dbraw/zinc/12/65/82/345126582.db2.gz KYSUTFOQMATQGR-UHFFFAOYSA-N 0 2 195.222 1.243 10 0 ADAELN C[C@@H](CC(=O)[O-])[N@@H+]1CCC(F)(F)C1 306241466 345133734 /nfs/dbraw/zinc/13/37/34/345133734.db2.gz RHFQSELSKKHLGD-LURJTMIESA-N 0 2 193.193 1.191 10 0 ADAELN C[C@@H](CC(=O)[O-])[N@H+]1CCC(F)(F)C1 306241466 345133737 /nfs/dbraw/zinc/13/37/37/345133737.db2.gz RHFQSELSKKHLGD-LURJTMIESA-N 0 2 193.193 1.191 10 0 ADAELN C[C@H](CC(=O)[O-])[N@@H+]1CCC(F)(F)C1 306241469 345133865 /nfs/dbraw/zinc/13/38/65/345133865.db2.gz RHFQSELSKKHLGD-ZCFIWIBFSA-N 0 2 193.193 1.191 10 0 ADAELN C[C@H](CC(=O)[O-])[N@H+]1CCC(F)(F)C1 306241469 345133868 /nfs/dbraw/zinc/13/38/68/345133868.db2.gz RHFQSELSKKHLGD-ZCFIWIBFSA-N 0 2 193.193 1.191 10 0 ADAELN Cc1cc(NC2CC2)cc(C(=O)[O-])[nH+]1 306245766 345137649 /nfs/dbraw/zinc/13/76/49/345137649.db2.gz VAOIOUKXBYTWOU-UHFFFAOYSA-N 0 2 192.218 1.663 10 0 ADAELN N#CNC(=S)NC1CCCCC1 306255452 345146975 /nfs/dbraw/zinc/14/69/75/345146975.db2.gz VWTBMYCUJXHMHY-UHFFFAOYSA-N 0 2 183.280 1.264 10 0 ADAELN CC(=O)Nc1cc(S)c(C)cc1N 306261426 345151576 /nfs/dbraw/zinc/15/15/76/345151576.db2.gz WTBGNVCKUZUAQS-UHFFFAOYSA-N 0 2 196.275 1.824 10 0 ADAELN CC(F)(F)c1nc2c(N)ncnc2[nH]1 306269945 345158818 /nfs/dbraw/zinc/15/88/18/345158818.db2.gz NPTASEUMZDHOJV-UHFFFAOYSA-N 0 2 199.164 1.047 10 0 ADAELN O=C(c1cccc(S)c1)N1CCC1 306272521 345160114 /nfs/dbraw/zinc/16/01/14/345160114.db2.gz XLPVKMHFHDBHQA-UHFFFAOYSA-N 0 2 193.271 1.821 10 0 ADAELN C[C@@H]1C[C@H](CC(=O)[O-])c2[nH+]ccn21 306305767 345185255 /nfs/dbraw/zinc/18/52/55/345185255.db2.gz JVVRMOLMTXOQQF-RNFRBKRXSA-N 0 2 180.207 1.406 10 0 ADAELN C[C@@H]1C[C@@H](CC(=O)[O-])c2[nH+]ccn21 306305768 345185486 /nfs/dbraw/zinc/18/54/86/345185486.db2.gz JVVRMOLMTXOQQF-RQJHMYQMSA-N 0 2 180.207 1.406 10 0 ADAELN C[C@H]1C[C@H](CC(=O)[O-])c2[nH+]ccn21 306305766 345185581 /nfs/dbraw/zinc/18/55/81/345185581.db2.gz JVVRMOLMTXOQQF-NKWVEPMBSA-N 0 2 180.207 1.406 10 0 ADAELN C[C@H]1C[C@@H](CC(=O)[O-])c2[nH+]ccn21 306305765 345185621 /nfs/dbraw/zinc/18/56/21/345185621.db2.gz JVVRMOLMTXOQQF-BQBZGAKWSA-N 0 2 180.207 1.406 10 0 ADAELN CO[C@@H]1CCC[C@H]1N1CC(=O)C=N1 306312548 345191248 /nfs/dbraw/zinc/19/12/48/345191248.db2.gz KZMLNIURGFPTDH-RKDXNWHRSA-N 0 2 182.223 1.329 10 0 ADAELN CO[C@H]1CCC[C@H]1N1CC(=O)C=N1 306312539 345191343 /nfs/dbraw/zinc/19/13/43/345191343.db2.gz KZMLNIURGFPTDH-BDAKNGLRSA-N 0 2 182.223 1.329 10 0 ADAELN CO[C@H]1CCC[C@@H]1N1CC(=O)C=N1 306312546 345191354 /nfs/dbraw/zinc/19/13/54/345191354.db2.gz KZMLNIURGFPTDH-IUCAKERBSA-N 0 2 182.223 1.329 10 0 ADAELN CO[C@@H]1CCC[C@@H]1N1CC(=O)C=N1 306312543 345191595 /nfs/dbraw/zinc/19/15/95/345191595.db2.gz KZMLNIURGFPTDH-DTWKUNHWSA-N 0 2 182.223 1.329 10 0 ADAELN Cc1sccc1[C@@H]1OC(=O)NC1=O 306312924 345191883 /nfs/dbraw/zinc/19/18/83/345191883.db2.gz WPGVJPLRZXPXOQ-LURJTMIESA-N 0 2 197.215 1.364 10 0 ADAELN Cc1sccc1[C@H]1OC(=O)NC1=O 306312926 345192086 /nfs/dbraw/zinc/19/20/86/345192086.db2.gz WPGVJPLRZXPXOQ-ZCFIWIBFSA-N 0 2 197.215 1.364 10 0 ADAELN CNC(=O)c1c(O)cc(F)cc1F 306317028 345195271 /nfs/dbraw/zinc/19/52/71/345195271.db2.gz HNSOZXPRYDGQSH-UHFFFAOYSA-N 0 2 187.145 1.030 10 0 ADAELN Cc1ncc(C[N@H+]2CC=CCC2)[nH]1 306326978 345204306 /nfs/dbraw/zinc/20/43/06/345204306.db2.gz MNIQBSNBYREDKF-UHFFFAOYSA-N 0 2 177.251 1.480 10 0 ADAELN N#CNC(=S)NCc1cccs1 306347618 345221801 /nfs/dbraw/zinc/22/18/01/345221801.db2.gz DVPWOAKKIDDFDB-UHFFFAOYSA-N 0 2 197.288 1.193 10 0 ADAELN O=c1[nH]nc(-c2cncc(Cl)c2)o1 306387731 345251336 /nfs/dbraw/zinc/25/13/36/345251336.db2.gz ODETULFWKQSFAM-UHFFFAOYSA-N 0 2 197.581 1.078 10 0 ADAELN O=C(c1ccccc1S)N1CCC1 306396292 345258296 /nfs/dbraw/zinc/25/82/96/345258296.db2.gz RIQHCNSCSVDJDG-UHFFFAOYSA-N 0 2 193.271 1.821 10 0 ADAELN O=c1[nH]c(Cl)nc2c1SCC2 306411754 345271025 /nfs/dbraw/zinc/27/10/25/345271025.db2.gz OVCFYBLKUFCUPN-UHFFFAOYSA-N 0 2 188.639 1.484 10 0 ADAELN C/C=C/CSc1n[nH]c(=O)[nH]1 306435290 345295794 /nfs/dbraw/zinc/29/57/94/345295794.db2.gz BHJNMPWLSYQSLP-NSCUHMNNSA-N 0 2 171.225 1.179 10 0 ADAELN O=c1[nH]nc(-c2sccc2F)o1 306449438 345309432 /nfs/dbraw/zinc/30/94/32/345309432.db2.gz MLZDDNCHWPARAG-UHFFFAOYSA-N 0 2 186.167 1.231 10 0 ADAELN CC[C@H](C)Sc1n[nH]c(=O)[nH]1 306466737 345328022 /nfs/dbraw/zinc/32/80/22/345328022.db2.gz PTJFNKLGBWDPEV-BYPYZUCNSA-N 0 2 173.241 1.401 10 0 ADAELN O=C([O-])c1csc(-n2cc[nH+]c2)n1 306466778 345328020 /nfs/dbraw/zinc/32/80/20/345328020.db2.gz JRSJKSXIZSZGNB-UHFFFAOYSA-N 0 2 195.203 1.027 10 0 ADAELN C[C@H]1C[C@@H](C(=O)[O-])c2[nH+]ccn21 306479842 345347235 /nfs/dbraw/zinc/34/72/35/345347235.db2.gz BTFMELPXQGCJKT-NTSWFWBYSA-N 0 2 166.180 1.016 10 0 ADAELN C[C@@H]1C[C@H](C(=O)[O-])c2[nH+]ccn21 306479846 345347286 /nfs/dbraw/zinc/34/72/86/345347286.db2.gz BTFMELPXQGCJKT-RITPCOANSA-N 0 2 166.180 1.016 10 0 ADAELN C[C@@H]1C[C@@H](C(=O)[O-])c2[nH+]ccn21 306479843 345347414 /nfs/dbraw/zinc/34/74/14/345347414.db2.gz BTFMELPXQGCJKT-PHDIDXHHSA-N 0 2 166.180 1.016 10 0 ADAELN C[C@H]1C[C@H](C(=O)[O-])c2[nH+]ccn21 306479847 345347424 /nfs/dbraw/zinc/34/74/24/345347424.db2.gz BTFMELPXQGCJKT-WDSKDSINSA-N 0 2 166.180 1.016 10 0 ADAELN Fc1cc[nH+]cc1[S-] 306485527 345354920 /nfs/dbraw/zinc/35/49/20/345354920.db2.gz UYOSZLVPUBZVBQ-UHFFFAOYSA-N 0 2 129.159 1.509 10 0 ADAELN C/C(=C(/F)C(=O)[O-])c1[nH+]ccn1C 306496401 345370438 /nfs/dbraw/zinc/37/04/38/345370438.db2.gz XPCKZSYOJZKMCP-WAYWQWQTSA-N 0 2 184.170 1.205 10 0 ADAELN C/C(C(=O)[O-])=C1/CCn2cc[nH+]c21 306496997 345371089 /nfs/dbraw/zinc/37/10/89/345371089.db2.gz ZDGSXMHHVBJEON-VOTSOKGWSA-N 0 2 178.191 1.145 10 0 ADAELN O=C1CNC(c2cc(O)cc(F)c2)=N1 306499012 345372583 /nfs/dbraw/zinc/37/25/83/345372583.db2.gz HFRVTBMNEPVISR-UHFFFAOYSA-N 0 2 194.165 1.627 10 0 ADAELN O=C([O-])/C=C/C[N@@H+]1CCC=C(F)C1 306515080 345385851 /nfs/dbraw/zinc/38/58/51/345385851.db2.gz CFHFADMUQLFEFT-DUXPYHPUSA-N 0 2 185.198 1.186 10 0 ADAELN O=C([O-])/C=C/C[N@H+]1CCC=C(F)C1 306515080 345385852 /nfs/dbraw/zinc/38/58/52/345385852.db2.gz CFHFADMUQLFEFT-DUXPYHPUSA-N 0 2 185.198 1.186 10 0 ADAELN O=C([O-])c1c[nH]c(CC2CCC2)[nH+]1 306520780 345391773 /nfs/dbraw/zinc/39/17/73/345391773.db2.gz FFMNAAZDCCPZDO-UHFFFAOYSA-N 0 2 180.207 1.451 10 0 ADAELN O=C(Cc1csnn1)c1ccco1 306535567 345408332 /nfs/dbraw/zinc/40/83/32/345408332.db2.gz PQYHVZGKSUWIGZ-UHFFFAOYSA-N 0 2 194.215 1.557 10 0 ADAELN Nc1ccc([NH2+]CCF)cc1C(=O)[O-] 306536064 345408877 /nfs/dbraw/zinc/40/88/77/345408877.db2.gz KHAHYUZELXIDPO-UHFFFAOYSA-N 0 2 198.197 1.348 10 0 ADAELN [NH3+]c1ccc(NCCF)c(C(=O)[O-])c1 306546351 345421108 /nfs/dbraw/zinc/42/11/08/345421108.db2.gz WPMWLXVXONWBEO-UHFFFAOYSA-N 0 2 198.197 1.348 10 0 ADAELN CC1=NN(CC2CCCC2)C(=O)C1 306548291 345422842 /nfs/dbraw/zinc/42/28/42/345422842.db2.gz FOKDMEURDJOIGK-UHFFFAOYSA-N 0 2 180.251 1.785 10 0 ADAELN Cc1ccc(C2=NC(=O)CN2)nc1 306562300 345438095 /nfs/dbraw/zinc/43/80/95/345438095.db2.gz CHWFYDJPPYBEJR-UHFFFAOYSA-N 0 2 175.191 1.486 10 0 ADAELN CC[C@H]1C[C@@H]1C(=O)Nc1nc(C)n[nH]1 306562194 345438179 /nfs/dbraw/zinc/43/81/79/345438179.db2.gz OCHJLZVUOLBFOX-BQBZGAKWSA-N 0 2 194.238 1.098 10 0 ADAELN CCC(CC)c1n[nH]c(=O)[nH]1 306582345 345459256 /nfs/dbraw/zinc/45/92/56/345459256.db2.gz QGMBPKZFNUBPOM-UHFFFAOYSA-N 0 2 155.201 1.002 10 0 ADAELN Cc1nnc(Nc2c[nH]nc2C)o1 306587869 345465185 /nfs/dbraw/zinc/46/51/85/345465185.db2.gz MQCQJMUHNXINPB-UHFFFAOYSA-N 0 2 179.183 1.153 10 0 ADAELN CCC(CC)N1C(=O)C=CCC1=O 306601120 345477575 /nfs/dbraw/zinc/47/75/75/345477575.db2.gz JTORJTJXNHYNFS-UHFFFAOYSA-N 0 2 181.235 1.490 10 0 ADAELN CC(C)CC[C@@H]1OC(=O)NC1=O 306615117 345488691 /nfs/dbraw/zinc/48/86/91/345488691.db2.gz MTMRNJCWLSMXDB-LURJTMIESA-N 0 2 171.196 1.058 10 0 ADAELN N=c1cc(O)c2ccccc2o1 306638408 345506359 /nfs/dbraw/zinc/50/63/59/345506359.db2.gz CFUHXLLWXOVJOU-UHFFFAOYSA-N 0 2 161.160 1.629 10 0 ADAELN CC[C@@H]1C[C@H]1[C@H]([NH3+])c1c[nH+]c(C)n1C 306642644 345510956 /nfs/dbraw/zinc/51/09/56/345510956.db2.gz UIFLYASOJZZMOF-KKZNHRDASA-N 0 2 193.294 1.774 10 0 ADAELN CC[C@@H]1C[C@H]1[C@@H]([NH3+])c1c[nH+]c(C)n1C 306642643 345511040 /nfs/dbraw/zinc/51/10/40/345511040.db2.gz UIFLYASOJZZMOF-FXPVBKGRSA-N 0 2 193.294 1.774 10 0 ADAELN CC[C@@H]1C[C@@H]1[C@H]([NH3+])c1c[nH+]c(C)n1C 306642646 345511071 /nfs/dbraw/zinc/51/10/71/345511071.db2.gz UIFLYASOJZZMOF-YWVKMMECSA-N 0 2 193.294 1.774 10 0 ADAELN CC[C@@H]1C[C@@H]1[C@@H]([NH3+])c1c[nH+]c(C)n1C 306642645 345511165 /nfs/dbraw/zinc/51/11/65/345511165.db2.gz UIFLYASOJZZMOF-WCABBAIRSA-N 0 2 193.294 1.774 10 0 ADAELN S=c1nc(CCC2CC2)[nH]o1 306657930 345523437 /nfs/dbraw/zinc/52/34/37/345523437.db2.gz KGXZTMRUPTWUKD-UHFFFAOYSA-N 0 2 170.237 1.701 10 0 ADAELN O=C(NCCF)c1ccc(S)cc1 306658631 345523779 /nfs/dbraw/zinc/52/37/79/345523779.db2.gz IZEMZDOVTBIEIQ-UHFFFAOYSA-N 0 2 199.250 1.675 10 0 ADAELN C[C@H](n1nn[nH]c1=S)C(C)(F)F 306658352 345523857 /nfs/dbraw/zinc/52/38/57/345523857.db2.gz KTANJYPYIYNPBW-VKHMYHEASA-N 0 2 194.210 1.178 10 0 ADAELN C[C@@H](n1nn[nH]c1=S)C(C)(F)F 306658351 345524008 /nfs/dbraw/zinc/52/40/08/345524008.db2.gz KTANJYPYIYNPBW-GSVOUGTGSA-N 0 2 194.210 1.178 10 0 ADAELN C[C@@H](C(=O)[O-])[C@H]1CCn2cc[nH+]c21 306660662 345525177 /nfs/dbraw/zinc/52/51/77/345525177.db2.gz QRHDOJPTTYXHDX-RNFRBKRXSA-N 0 2 180.207 1.091 10 0 ADAELN C[C@@H](C(=O)[O-])[C@@H]1CCn2cc[nH+]c21 306660663 345525211 /nfs/dbraw/zinc/52/52/11/345525211.db2.gz QRHDOJPTTYXHDX-RQJHMYQMSA-N 0 2 180.207 1.091 10 0 ADAELN C[C@H](C(=O)[O-])[C@H]1CCn2cc[nH+]c21 306660661 345525440 /nfs/dbraw/zinc/52/54/40/345525440.db2.gz QRHDOJPTTYXHDX-NKWVEPMBSA-N 0 2 180.207 1.091 10 0 ADAELN C[C@H](C(=O)[O-])[C@@H]1CCn2cc[nH+]c21 306660660 345525491 /nfs/dbraw/zinc/52/54/91/345525491.db2.gz QRHDOJPTTYXHDX-BQBZGAKWSA-N 0 2 180.207 1.091 10 0 ADAELN O=C([O-])c1ccc[nH+]c1NCCF 306676343 345538514 /nfs/dbraw/zinc/53/85/14/345538514.db2.gz VWUOGSVKBJALCI-UHFFFAOYSA-N 0 2 184.170 1.161 10 0 ADAELN C[C@H](CF)NC(=O)C(F)(F)F 306693713 345550950 /nfs/dbraw/zinc/55/09/50/345550950.db2.gz RQLYUHWIIRGJRB-GSVOUGTGSA-N 0 2 173.109 1.023 10 0 ADAELN C[C@@H](CF)NC(=O)C(F)(F)F 306693715 345551337 /nfs/dbraw/zinc/55/13/37/345551337.db2.gz RQLYUHWIIRGJRB-VKHMYHEASA-N 0 2 173.109 1.023 10 0 ADAELN CON(C)C(=O)c1ccccc1S 306698232 345553924 /nfs/dbraw/zinc/55/39/24/345553924.db2.gz DCEZEQBLTVQZOH-UHFFFAOYSA-N 0 2 197.259 1.609 10 0 ADAELN C[C@]1(C2=NC(=O)CN2)CCCS1 306706665 345559809 /nfs/dbraw/zinc/55/98/09/345559809.db2.gz MCMOHVBCNGYZGF-MRVPVSSYSA-N 0 2 184.264 1.858 10 0 ADAELN CC(F)(F)Cc1n[nH]c(=S)o1 306710203 345563604 /nfs/dbraw/zinc/56/36/04/345563604.db2.gz VVEVGJDTMUSLHU-UHFFFAOYSA-N 0 2 180.179 1.556 10 0 ADAELN O=c1[nH]nc([C@H]2CCCC2(F)F)o1 306715306 345567332 /nfs/dbraw/zinc/56/73/32/345567332.db2.gz YSJGZSJMILMQSH-SCSAIBSYSA-N 0 2 190.149 1.266 10 0 ADAELN C[C@H]1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 306770939 345603961 /nfs/dbraw/zinc/60/39/61/345603961.db2.gz QXSQVXGKLPXTND-BQBZGAKWSA-N 0 2 181.239 1.392 10 0 ADAELN C[C@H]1CCCC[C@H]1c1n[nH]c(=O)[nH]1 306770942 345604017 /nfs/dbraw/zinc/60/40/17/345604017.db2.gz QXSQVXGKLPXTND-NKWVEPMBSA-N 0 2 181.239 1.392 10 0 ADAELN C[C@@H]1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 306770946 345604051 /nfs/dbraw/zinc/60/40/51/345604051.db2.gz QXSQVXGKLPXTND-RQJHMYQMSA-N 0 2 181.239 1.392 10 0 ADAELN C[C@@H]1CCCC[C@H]1c1n[nH]c(=O)[nH]1 306770944 345604229 /nfs/dbraw/zinc/60/42/29/345604229.db2.gz QXSQVXGKLPXTND-RNFRBKRXSA-N 0 2 181.239 1.392 10 0 ADAELN CCCn1cc([S@](=O)[O-])[nH+]c1C 306780611 345609762 /nfs/dbraw/zinc/60/97/62/345609762.db2.gz JBCUXSCXKFFANX-UHFFFAOYSA-N 0 2 188.252 1.182 10 0 ADAELN CCc1[nH]n(C)c(=N)c1Cl 306802629 345624247 /nfs/dbraw/zinc/62/42/47/345624247.db2.gz UFIBCIWVKCDDKX-UHFFFAOYSA-N 0 2 159.620 1.048 10 0 ADAELN Cn1c[nH+]c(C2=C(C(=O)[O-])CCC2)c1 306881727 345678378 /nfs/dbraw/zinc/67/83/78/345678378.db2.gz MLCVFXNFPBXLNU-UHFFFAOYSA-N 0 2 192.218 1.442 10 0 ADAELN Fc1cc(=S)cc(F)[nH]1 306897585 345690312 /nfs/dbraw/zinc/69/03/12/345690312.db2.gz UHEUPZZARMBAJA-UHFFFAOYSA-N 0 2 147.149 1.649 10 0 ADAELN C/C(C(=O)[O-])=C(/C)c1[nH+]ccn1C 306933183 345706116 /nfs/dbraw/zinc/70/61/16/345706116.db2.gz FOPMOISUHIPTNS-VOTSOKGWSA-N 0 2 180.207 1.298 10 0 ADAELN Oc1cc(F)cnc1C(F)(F)F 306937635 345708054 /nfs/dbraw/zinc/70/80/54/345708054.db2.gz LRGNTCZDAMXHRC-UHFFFAOYSA-N 0 2 181.088 1.945 10 0 ADAELN Oc1cncc(F)c1C(F)(F)F 306975480 345728940 /nfs/dbraw/zinc/72/89/40/345728940.db2.gz NFQWEMTVPSQNRK-UHFFFAOYSA-N 0 2 181.088 1.945 10 0 ADAELN Cc1ccc(-c2nc(=S)o[nH]2)nc1 306993655 345739939 /nfs/dbraw/zinc/73/99/39/345739939.db2.gz ZZWMSTGOYGHABT-UHFFFAOYSA-N 0 2 193.231 1.729 10 0 ADAELN CCC1=NN([C@H]2CCOC2)C(=O)C1 307010279 345750653 /nfs/dbraw/zinc/75/06/53/345750653.db2.gz IQSKYNKQXDJIKV-QMMMGPOBSA-N 0 2 182.223 1.113 10 0 ADAELN CCC1=NN([C@@H]2CCOC2)C(=O)C1 307010278 345750679 /nfs/dbraw/zinc/75/06/79/345750679.db2.gz IQSKYNKQXDJIKV-MRVPVSSYSA-N 0 2 182.223 1.113 10 0 ADAELN Cc1ccsc1-c1n[nH]c(=O)[nH]1 307026429 345763111 /nfs/dbraw/zinc/76/31/11/345763111.db2.gz JUBHEKQQCPFGLK-UHFFFAOYSA-N 0 2 181.220 1.135 10 0 ADAELN C[C@H](n1nn[nH]c1=S)C(F)(F)F 307044319 345774677 /nfs/dbraw/zinc/77/46/77/345774677.db2.gz UAABVTUOPHXOCN-REOHCLBHSA-N 0 2 198.173 1.085 10 0 ADAELN C[C@@H](n1nn[nH]c1=S)C(F)(F)F 307044320 345774964 /nfs/dbraw/zinc/77/49/64/345774964.db2.gz UAABVTUOPHXOCN-UWTATZPHSA-N 0 2 198.173 1.085 10 0 ADAELN CSC(C)(C)C1=NC(=O)CN1 307067290 345790698 /nfs/dbraw/zinc/79/06/98/345790698.db2.gz KSFLBEFIMZWYQY-UHFFFAOYSA-N 0 2 172.253 1.713 10 0 ADAELN COc1ccc(C2=NC(=O)CN2)cn1 307093822 345806626 /nfs/dbraw/zinc/80/66/26/345806626.db2.gz DTLFEASQTPEBPV-UHFFFAOYSA-N 0 2 191.190 1.186 10 0 ADAELN COc1cc(CC(=O)[O-])[nH+]cc1C 307105477 345812569 /nfs/dbraw/zinc/81/25/69/345812569.db2.gz IUESOEIZUJYJJB-UHFFFAOYSA-N 0 2 181.191 1.026 10 0 ADAELN O=C1NC(=O)[C@@H](CC2CCCC2)O1 307148035 345841272 /nfs/dbraw/zinc/84/12/72/345841272.db2.gz PTENXYAMBDYMKQ-SSDOTTSWSA-N 0 2 183.207 1.202 10 0 ADAELN O=C1NC(=O)[C@H](CC2CCCC2)O1 307148036 345841600 /nfs/dbraw/zinc/84/16/00/345841600.db2.gz PTENXYAMBDYMKQ-ZETCQYMHSA-N 0 2 183.207 1.202 10 0 ADAELN O=C([O-])/C(F)=C1/CCn2cc[nH+]c21 307168592 345860974 /nfs/dbraw/zinc/86/09/74/345860974.db2.gz VNTVMRUKXYQAGH-AATRIKPKSA-N 0 2 182.154 1.052 10 0 ADAELN FC1(F)CC(c2n[nH]c(=S)o2)C1 307214630 345895867 /nfs/dbraw/zinc/89/58/67/345895867.db2.gz AOYQARWACVLKNH-UHFFFAOYSA-N 0 2 192.190 1.871 10 0 ADAELN S=c1[nH]nc(CCC2CC2)o1 307215882 345897236 /nfs/dbraw/zinc/89/72/36/345897236.db2.gz SUJYUBWJHBOMGU-UHFFFAOYSA-N 0 2 170.237 1.701 10 0 ADAELN CC1(CC2N=NC(=S)O2)CC1 307221872 345900780 /nfs/dbraw/zinc/90/07/80/345900780.db2.gz YGVDHECMWBHGDC-UHFFFAOYSA-N 0 2 170.237 1.701 10 0 ADAELN CC1(Cc2n[nH]c(=S)o2)CC1 307221872 345900783 /nfs/dbraw/zinc/90/07/83/345900783.db2.gz YGVDHECMWBHGDC-UHFFFAOYSA-N 0 2 170.237 1.701 10 0 ADAELN Cc1cc([C@H]2OC(=O)NC2=O)cs1 307230393 345907299 /nfs/dbraw/zinc/90/72/99/345907299.db2.gz NIZALCPTYCKUHQ-ZCFIWIBFSA-N 0 2 197.215 1.364 10 0 ADAELN O=C1N=NC(SC/C=C/Cl)N1 307256468 345927647 /nfs/dbraw/zinc/92/76/47/345927647.db2.gz ARBORKXSJNSZSG-OWOJBTEDSA-N 0 2 191.643 1.355 10 0 ADAELN O=c1[nH]nc(SC/C=C/Cl)[nH]1 307256468 345927649 /nfs/dbraw/zinc/92/76/49/345927649.db2.gz ARBORKXSJNSZSG-OWOJBTEDSA-N 0 2 191.643 1.355 10 0 ADAELN CC1([C@@H]2OC(=O)NC2=O)CCCC1 307262060 345932190 /nfs/dbraw/zinc/93/21/90/345932190.db2.gz WGSPMZPBTQRWQD-ZCFIWIBFSA-N 0 2 183.207 1.202 10 0 ADAELN CC1([C@H]2OC(=O)NC2=O)CCCC1 307262059 345932279 /nfs/dbraw/zinc/93/22/79/345932279.db2.gz WGSPMZPBTQRWQD-LURJTMIESA-N 0 2 183.207 1.202 10 0 ADAELN C[C@H]1CCC[C@H]1c1n[nH]c(=O)[nH]1 307286806 345948101 /nfs/dbraw/zinc/94/81/01/345948101.db2.gz SEEFRGUYBXZQCA-NTSWFWBYSA-N 0 2 167.212 1.002 10 0 ADAELN C[C@@H]1CCC[C@H]1c1n[nH]c(=O)[nH]1 307286807 345948087 /nfs/dbraw/zinc/94/80/87/345948087.db2.gz SEEFRGUYBXZQCA-PHDIDXHHSA-N 0 2 167.212 1.002 10 0 ADAELN C[C@@H]1CCC[C@@H]1c1n[nH]c(=O)[nH]1 307286808 345948185 /nfs/dbraw/zinc/94/81/85/345948185.db2.gz SEEFRGUYBXZQCA-RITPCOANSA-N 0 2 167.212 1.002 10 0 ADAELN C[C@H]1CCC[C@@H]1c1n[nH]c(=O)[nH]1 307286809 345948202 /nfs/dbraw/zinc/94/82/02/345948202.db2.gz SEEFRGUYBXZQCA-WDSKDSINSA-N 0 2 167.212 1.002 10 0 ADAELN Nc1cc2c(cc1S)OCCC2 307289146 345949749 /nfs/dbraw/zinc/94/97/49/345949749.db2.gz YBQRDPKVAKVAPI-UHFFFAOYSA-N 0 2 181.260 1.883 10 0 ADAELN C[C@@]1(c2n[nH]c(=S)o2)C[C@@H]1F 307397038 346016218 /nfs/dbraw/zinc/01/62/18/346016218.db2.gz UPBJFCATHKVGAO-BBIVZNJYSA-N 0 2 174.200 1.358 10 0 ADAELN C[C@@]1(c2n[nH]c(=S)o2)C[C@H]1F 307397037 346016235 /nfs/dbraw/zinc/01/62/35/346016235.db2.gz UPBJFCATHKVGAO-AWFVSMACSA-N 0 2 174.200 1.358 10 0 ADAELN C[C@]1(c2n[nH]c(=S)o2)C[C@@H]1F 307397040 346016409 /nfs/dbraw/zinc/01/64/09/346016409.db2.gz UPBJFCATHKVGAO-DZSWIPIPSA-N 0 2 174.200 1.358 10 0 ADAELN C[C@]1(c2n[nH]c(=S)o2)C[C@H]1F 307397039 346016427 /nfs/dbraw/zinc/01/64/27/346016427.db2.gz UPBJFCATHKVGAO-CVYQJGLWSA-N 0 2 174.200 1.358 10 0 ADAELN CCN1N=C(c2cccnc2)CC1=O 307429176 346035740 /nfs/dbraw/zinc/03/57/40/346035740.db2.gz UXBUFHIIAGCRKS-UHFFFAOYSA-N 0 2 189.218 1.671 10 0 ADAELN CCn1[nH]c(-c2cccnc2)cc1=O 307429176 346035741 /nfs/dbraw/zinc/03/57/41/346035741.db2.gz UXBUFHIIAGCRKS-UHFFFAOYSA-N 0 2 189.218 1.671 10 0 ADAELN CONC(=O)c1ccccc1S 307442221 346043153 /nfs/dbraw/zinc/04/31/53/346043153.db2.gz APWVJQXVQKMHHU-UHFFFAOYSA-N 0 2 183.232 1.267 10 0 ADAELN C[C@H]1CC[C@H]1n1c(CO)n[nH]c1=S 307470941 346059747 /nfs/dbraw/zinc/05/97/47/346059747.db2.gz WHKFOHFMJFLRFE-NTSWFWBYSA-N 0 2 199.279 1.030 10 0 ADAELN C[C@@H]1CC[C@@H]1n1c(CO)n[nH]c1=S 307470944 346059826 /nfs/dbraw/zinc/05/98/26/346059826.db2.gz WHKFOHFMJFLRFE-RITPCOANSA-N 0 2 199.279 1.030 10 0 ADAELN C[C@@H]1CC[C@H]1n1c(CO)n[nH]c1=S 307470942 346059902 /nfs/dbraw/zinc/05/99/02/346059902.db2.gz WHKFOHFMJFLRFE-PHDIDXHHSA-N 0 2 199.279 1.030 10 0 ADAELN C[C@H]1CC[C@@H]1n1c(CO)n[nH]c1=S 307470945 346060104 /nfs/dbraw/zinc/06/01/04/346060104.db2.gz WHKFOHFMJFLRFE-WDSKDSINSA-N 0 2 199.279 1.030 10 0 ADAELN C[C@]1(c2nnc(CO)[nH]2)CCCS1 307512298 346083570 /nfs/dbraw/zinc/08/35/70/346083570.db2.gz XUNJFTCIXKDVAJ-MRVPVSSYSA-N 0 2 199.279 1.039 10 0 ADAELN Cc1[nH]c(C[NH2+][C@@H]2CC[C@H](F)C2)c[nH+]1 307514527 346084584 /nfs/dbraw/zinc/08/45/84/346084584.db2.gz MEOHJVZKYNBCSB-DTWKUNHWSA-N 0 2 197.257 1.698 10 0 ADAELN Cc1[nH]c(C[NH2+][C@H]2CC[C@@H](F)C2)c[nH+]1 307514509 346084623 /nfs/dbraw/zinc/08/46/23/346084623.db2.gz MEOHJVZKYNBCSB-BDAKNGLRSA-N 0 2 197.257 1.698 10 0 ADAELN Cc1[nH]c(C[NH2+][C@H]2CC[C@H](F)C2)c[nH+]1 307514532 346084637 /nfs/dbraw/zinc/08/46/37/346084637.db2.gz MEOHJVZKYNBCSB-IUCAKERBSA-N 0 2 197.257 1.698 10 0 ADAELN C[C@@H]1C/C(=C/C(=O)[O-])c2[nH+]ccn21 307517363 346086584 /nfs/dbraw/zinc/08/65/84/346086584.db2.gz UBDWLMGUQPAKSI-XOQWBGJWSA-N 0 2 178.191 1.316 10 0 ADAELN C[C@H]1C/C(=C/C(=O)[O-])c2[nH+]ccn21 307517365 346086634 /nfs/dbraw/zinc/08/66/34/346086634.db2.gz UBDWLMGUQPAKSI-ZHURGCMGSA-N 0 2 178.191 1.316 10 0 ADAELN CCNc1cc(C)[nH+]c(C(=O)[O-])c1 307539683 346100137 /nfs/dbraw/zinc/10/01/37/346100137.db2.gz YRSKGBLWBXDXTC-UHFFFAOYSA-N 0 2 180.207 1.520 10 0 ADAELN CCC(C)(C)[C@@H]1OC(=O)NC1=O 307596830 346136755 /nfs/dbraw/zinc/13/67/55/346136755.db2.gz MUNXRAAAFYCLCO-RXMQYKEDSA-N 0 2 171.196 1.058 10 0 ADAELN CCC(C)(C)[C@H]1OC(=O)NC1=O 307596831 346136782 /nfs/dbraw/zinc/13/67/82/346136782.db2.gz MUNXRAAAFYCLCO-YFKPBYRVSA-N 0 2 171.196 1.058 10 0 ADAELN CN(C)Nc1nnc(C(F)F)s1 307601165 346139689 /nfs/dbraw/zinc/13/96/89/346139689.db2.gz RVLFLPAVKWFIBB-UHFFFAOYSA-N 0 2 194.210 1.364 10 0 ADAELN COc1cc(F)c(F)c(O)c1F 307620085 346151962 /nfs/dbraw/zinc/15/19/62/346151962.db2.gz IEMNKKPLZSIJBC-UHFFFAOYSA-N 0 2 178.109 1.818 10 0 ADAELN O=c1[nH]nc(CC2CCCCC2)[nH]1 307629386 346157485 /nfs/dbraw/zinc/15/74/85/346157485.db2.gz MWXVCSYKZLFROV-UHFFFAOYSA-N 0 2 181.239 1.221 10 0 ADAELN CC1=NN([C@@H]2CCOC2)C(C)C1=O 307669200 346173806 /nfs/dbraw/zinc/17/38/06/346173806.db2.gz MURKZNNGTUOBQK-MRVPVSSYSA-N 0 2 182.223 1.167 10 0 ADAELN CC1=NN([C@H]2CCOC2)C(C)C1=O 307669201 346174000 /nfs/dbraw/zinc/17/40/00/346174000.db2.gz MURKZNNGTUOBQK-QMMMGPOBSA-N 0 2 182.223 1.167 10 0 ADAELN C[C@@H]1CCCC[C@@H]1NC(=S)NC#N 307680674 346179077 /nfs/dbraw/zinc/17/90/77/346179077.db2.gz OXEBKIRCWHTEMO-SFYZADRCSA-N 0 2 197.307 1.510 10 0 ADAELN C[C@@H]1CCCC[C@H]1NC(=S)NC#N 307680672 346179197 /nfs/dbraw/zinc/17/91/97/346179197.db2.gz OXEBKIRCWHTEMO-HTQZYQBOSA-N 0 2 197.307 1.510 10 0 ADAELN C[C@H]1CCCC[C@@H]1NC(=S)NC#N 307680675 346179247 /nfs/dbraw/zinc/17/92/47/346179247.db2.gz OXEBKIRCWHTEMO-YUMQZZPRSA-N 0 2 197.307 1.510 10 0 ADAELN C[C@H]1CCCC[C@H]1NC(=S)NC#N 307680673 346179327 /nfs/dbraw/zinc/17/93/27/346179327.db2.gz OXEBKIRCWHTEMO-JGVFFNPUSA-N 0 2 197.307 1.510 10 0 ADAELN CC(C)(C)OC(=O)n1[nH]ccc1=N 307681357 346179824 /nfs/dbraw/zinc/17/98/24/346179824.db2.gz XKCFHQXHDMOCBD-UHFFFAOYSA-N 0 2 183.211 1.079 10 0 ADAELN CC(=O)Nc1nccc(Cl)c1O 307685045 346182616 /nfs/dbraw/zinc/18/26/16/346182616.db2.gz XKRCUBHLAAMKLQ-UHFFFAOYSA-N 0 2 186.598 1.399 10 0 ADAELN Cn1nc(C(C)(F)F)[nH]c1=S 307693714 346187614 /nfs/dbraw/zinc/18/76/14/346187614.db2.gz UTEZWGJFIKIMMR-UHFFFAOYSA-N 0 2 179.195 1.216 10 0 ADAELN C[C@H](CF)NC(=O)C(F)(F)Cl 307709884 346196653 /nfs/dbraw/zinc/19/66/53/346196653.db2.gz NRTOFZGQJFQQEZ-GSVOUGTGSA-N 0 2 189.564 1.292 10 0 ADAELN CC(F)(F)CC1N=NC(=S)N1 307706200 346194644 /nfs/dbraw/zinc/19/46/44/346194644.db2.gz XBXLXSRQBVEHCQ-UHFFFAOYSA-N 0 2 179.195 1.291 10 0 ADAELN C[C@@H](CF)NC(=O)C(F)(F)Cl 307709885 346196557 /nfs/dbraw/zinc/19/65/57/346196557.db2.gz NRTOFZGQJFQQEZ-VKHMYHEASA-N 0 2 189.564 1.292 10 0 ADAELN O=C1CC(=O)c2ccc(F)cc2N1 307730659 346208198 /nfs/dbraw/zinc/20/81/98/346208198.db2.gz KZODHERFAMAMSA-UHFFFAOYSA-N 0 2 179.150 1.351 10 0 ADAELN O=c1cc(O)c2ccc(F)cc2[nH]1 307730659 346208199 /nfs/dbraw/zinc/20/81/99/346208199.db2.gz KZODHERFAMAMSA-UHFFFAOYSA-N 0 2 179.150 1.351 10 0 ADAELN COc1cc(S)c(N)cc1C 307748525 346218345 /nfs/dbraw/zinc/21/83/45/346218345.db2.gz CBBLCLNYHHNUJK-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN COc1cc([S-])c([NH3+])cc1C 307748525 346218346 /nfs/dbraw/zinc/21/83/46/346218346.db2.gz CBBLCLNYHHNUJK-UHFFFAOYSA-N 0 2 169.249 1.875 10 0 ADAELN Cc1cc(-c2n[nH]c(=O)[nH]2)cs1 307758664 346225873 /nfs/dbraw/zinc/22/58/73/346225873.db2.gz PJLCWPCANFOXBZ-UHFFFAOYSA-N 0 2 181.220 1.135 10 0 ADAELN O=C([O-])/C=C\c1cccc2[nH+]ccn12 308417569 346300162 /nfs/dbraw/zinc/30/01/62/346300162.db2.gz KGOUNFPPGBDCNZ-PLNGDYQASA-N 0 2 188.186 1.432 10 0 ADAELN CCOC(=O)C=C(O)c1ccn(C)c1 308451560 346304538 /nfs/dbraw/zinc/30/45/38/346304538.db2.gz FMPBJTNQENABKL-UHFFFAOYSA-N 0 2 195.218 1.161 10 0 ADAELN Cc1nsc(N[C@@H]2C[C@H]2C(C)C)n1 334716961 346361507 /nfs/dbraw/zinc/36/15/07/346361507.db2.gz YOHZIJOYCBBMRK-JGVFFNPUSA-N 0 2 197.307 1.725 10 0 ADAELN CC(C)[C@@H](C)Sc1n[nH]c(=O)[nH]1 334812918 346365338 /nfs/dbraw/zinc/36/53/38/346365338.db2.gz QSNWOZZZVWPCBC-RXMQYKEDSA-N 0 2 187.268 1.647 10 0 ADAELN CC(C)[C@H](C)Sc1n[nH]c(=O)[nH]1 334812926 346365877 /nfs/dbraw/zinc/36/58/77/346365877.db2.gz QSNWOZZZVWPCBC-YFKPBYRVSA-N 0 2 187.268 1.647 10 0 ADAELN CC1(CSc2n[nH]c(=O)[nH]2)CCC1 335573356 346406382 /nfs/dbraw/zinc/40/63/82/346406382.db2.gz QGAIDXAINQVSRN-UHFFFAOYSA-N 0 2 199.279 1.793 10 0 ADAELN Cc1[nH+]ccn1CC[N@H+]1[C@@H](C)C[C@H]1C 336458802 346464336 /nfs/dbraw/zinc/46/43/36/346464336.db2.gz JIIJDXSWWNHRKD-AOOOYVTPSA-N 0 2 193.294 1.674 10 0 ADAELN Cc1[nH+]ccn1CC[NH+]1[C@H](C)C[C@H]1C 336458803 346464346 /nfs/dbraw/zinc/46/43/46/346464346.db2.gz JIIJDXSWWNHRKD-NXEZZACHSA-N 0 2 193.294 1.674 10 0 ADAELN CC1=CC[N@@H+](CCn2cc[nH+]c2)CC1 336467264 346464518 /nfs/dbraw/zinc/46/45/18/346464518.db2.gz APIAMUOLDABIOU-UHFFFAOYSA-N 0 2 191.278 1.535 10 0 ADAELN Cc1[nH+]ccn1CC[NH+]1[C@@H](C)C[C@@H]1C 336458804 346464541 /nfs/dbraw/zinc/46/45/41/346464541.db2.gz JIIJDXSWWNHRKD-UWVGGRQHSA-N 0 2 193.294 1.674 10 0 ADAELN O=C([O-])/C=C\C[N@@H+]1CCC=C(F)C1 383734639 346536766 /nfs/dbraw/zinc/53/67/66/346536766.db2.gz CFHFADMUQLFEFT-RQOWECAXSA-N 0 2 185.198 1.186 10 0 ADAELN O=C([O-])/C=C\C[N@H+]1CCC=C(F)C1 383734639 346536767 /nfs/dbraw/zinc/53/67/67/346536767.db2.gz CFHFADMUQLFEFT-RQOWECAXSA-N 0 2 185.198 1.186 10 0 ADAELN C/C=C\CNc1nc(C)ns1 384715296 346538202 /nfs/dbraw/zinc/53/82/02/346538202.db2.gz FPRAHIGULQQMEW-ARJAWSKDSA-N 0 2 169.253 1.256 10 0 ADAELN C/C=C\CN=c1nc(C)[nH]s1 384715296 346538206 /nfs/dbraw/zinc/53/82/06/346538206.db2.gz FPRAHIGULQQMEW-ARJAWSKDSA-N 0 2 169.253 1.256 10 0 ADAELN C/C=C/CNc1nc(CCC)ns1 384814407 346539213 /nfs/dbraw/zinc/53/92/13/346539213.db2.gz CVJKURVRUOZIBL-HWKANZROSA-N 0 2 197.307 1.901 10 0 ADAELN C/C=C\CNc1nc(CCC)ns1 384814408 346539326 /nfs/dbraw/zinc/53/93/26/346539326.db2.gz CVJKURVRUOZIBL-HYXAFXHYSA-N 0 2 197.307 1.901 10 0 ADAELN C/C=C\CNc1nc(C2CC2)ns1 384893611 346540782 /nfs/dbraw/zinc/54/07/82/346540782.db2.gz URSJCPYBDDUAOQ-IHWYPQMZSA-N 0 2 195.291 1.825 10 0 ADAELN C/C=C\CNc1nc(CC)ns1 384920003 346541909 /nfs/dbraw/zinc/54/19/09/346541909.db2.gz ZPAPKFQTQJYRJD-HYXAFXHYSA-N 0 2 183.280 1.510 10 0 ADAELN O=c1[nH][nH]cc1OCc1ccccc1 409427190 346685396 /nfs/dbraw/zinc/68/53/96/346685396.db2.gz VDEZMKIKTXCZOA-UHFFFAOYSA-N 0 2 190.202 1.694 10 0 ADAELN CC1=NN(CC2CC2)C(=O)C1 409437809 346702005 /nfs/dbraw/zinc/70/20/05/346702005.db2.gz IYZIAXHFNCIWRA-UHFFFAOYSA-N 0 2 152.197 1.307 10 0 ADAELN CC1=NN(C[C@@H]2CCCO2)C(=O)C1 409440040 346704460 /nfs/dbraw/zinc/70/44/60/346704460.db2.gz RGXMWMHAGZRYEY-QMMMGPOBSA-N 0 2 182.223 1.076 10 0 ADAELN CC1=NN(C[C@H]2CCCO2)C(=O)C1 409440037 346704705 /nfs/dbraw/zinc/70/47/05/346704705.db2.gz RGXMWMHAGZRYEY-MRVPVSSYSA-N 0 2 182.223 1.076 10 0 ADAELN COC(=O)NC(=O)c1ccccc1C 584606755 346722711 /nfs/dbraw/zinc/72/27/11/346722711.db2.gz QUZDDVGUQMRYRH-UHFFFAOYSA-N 0 2 193.202 1.491 10 0 ADAELN O=Cc1nn([C@H]2CCCCO2)cc1O 584619666 346730689 /nfs/dbraw/zinc/73/06/89/346730689.db2.gz XDARIVBSAGOBNS-SECBINFHSA-N 0 2 196.206 1.100 10 0 ADAELN O=Cc1nn([C@@H]2CCCCO2)cc1O 584619668 346730850 /nfs/dbraw/zinc/73/08/50/346730850.db2.gz XDARIVBSAGOBNS-VIFPVBQESA-N 0 2 196.206 1.100 10 0 ADAELN O=C(O)O[C@]12CCCC(=O)[C@H]1CC2 584652154 346742733 /nfs/dbraw/zinc/74/27/33/346742733.db2.gz DIMZRNDVCCCTCJ-MUWHJKNJSA-N 0 2 184.191 1.583 10 0 ADAELN O=C(O)O[C@@]12CCCC(=O)[C@H]1CC2 584652150 346742792 /nfs/dbraw/zinc/74/27/92/346742792.db2.gz DIMZRNDVCCCTCJ-HZGVNTEJSA-N 0 2 184.191 1.583 10 0 ADAELN O=C(O)O[C@@]12CCCC(=O)[C@@H]1CC2 584652152 346742883 /nfs/dbraw/zinc/74/28/83/346742883.db2.gz DIMZRNDVCCCTCJ-IMTBSYHQSA-N 0 2 184.191 1.583 10 0 ADAELN O=C(O)O[C@]12CCCC(=O)[C@@H]1CC2 584652155 346742895 /nfs/dbraw/zinc/74/28/95/346742895.db2.gz DIMZRNDVCCCTCJ-RCOVLWMOSA-N 0 2 184.191 1.583 10 0 ADAELN CCCc1[nH+]cc(N)cc1C(=O)[O-] 584883127 346751078 /nfs/dbraw/zinc/75/10/78/346751078.db2.gz HUWFALHWFMNUHW-UHFFFAOYSA-N 0 2 180.207 1.315 10 0 ADAELN CC1=NN(Cc2cccnc2)C(=O)C1 614188440 347068760 /nfs/dbraw/zinc/06/87/60/347068760.db2.gz CCAPNGNJMBVTKD-UHFFFAOYSA-N 0 2 189.218 1.190 10 0 ADAELN Cc1cc(C(=O)[O-])[nH+]c2c1CCCN2 616569407 347097152 /nfs/dbraw/zinc/09/71/52/347097152.db2.gz TYCFUXBBMWOTMX-UHFFFAOYSA-N 0 2 192.218 1.446 10 0 ADAELN O=C([O-])N1CCC[C@@H]1c1c[nH+]c[nH]1 616608084 347113924 /nfs/dbraw/zinc/11/39/24/347113924.db2.gz VRLPXPPDDWJKMS-SSDOTTSWSA-N 0 2 181.195 1.225 10 0 ADAELN O=C([O-])N1CCC[C@@H]1c1c[nH]c[nH+]1 616608084 347113925 /nfs/dbraw/zinc/11/39/25/347113925.db2.gz VRLPXPPDDWJKMS-SSDOTTSWSA-N 0 2 181.195 1.225 10 0 ADAELN O=C([O-])N1CCC[C@H]1c1c[nH+]c[nH]1 616607996 347114039 /nfs/dbraw/zinc/11/40/39/347114039.db2.gz VRLPXPPDDWJKMS-ZETCQYMHSA-N 0 2 181.195 1.225 10 0 ADAELN O=C([O-])N1CCC[C@H]1c1c[nH]c[nH+]1 616607996 347114042 /nfs/dbraw/zinc/11/40/42/347114042.db2.gz VRLPXPPDDWJKMS-ZETCQYMHSA-N 0 2 181.195 1.225 10 0 ADAELN O=C([O-])N1CCCC[C@@H]1c1c[nH+]c[nH]1 616612480 347117368 /nfs/dbraw/zinc/11/73/68/347117368.db2.gz JKWLUOUWUFNFHE-MRVPVSSYSA-N 0 2 195.222 1.615 10 0 ADAELN O=C([O-])N1CCCC[C@@H]1c1c[nH]c[nH+]1 616612480 347117370 /nfs/dbraw/zinc/11/73/70/347117370.db2.gz JKWLUOUWUFNFHE-MRVPVSSYSA-N 0 2 195.222 1.615 10 0 ADAELN O=C([O-])N1CCCC[C@H]1c1c[nH+]c[nH]1 616616603 347123088 /nfs/dbraw/zinc/12/30/88/347123088.db2.gz JKWLUOUWUFNFHE-QMMMGPOBSA-N 0 2 195.222 1.615 10 0 ADAELN O=C([O-])N1CCC[C@@H](c2c[nH+]c[nH]2)C1 616618234 347125138 /nfs/dbraw/zinc/12/51/38/347125138.db2.gz JVZCEBUTACLSSJ-SSDOTTSWSA-N 0 2 195.222 1.267 10 0 ADAELN O=C([O-])N1CCC[C@@H](c2c[nH]c[nH+]2)C1 616618234 347125139 /nfs/dbraw/zinc/12/51/39/347125139.db2.gz JVZCEBUTACLSSJ-SSDOTTSWSA-N 0 2 195.222 1.267 10 0 ADAELN O=C([O-])N1CCC[C@H](c2c[nH+]c[nH]2)C1 616618701 347125350 /nfs/dbraw/zinc/12/53/50/347125350.db2.gz JVZCEBUTACLSSJ-ZETCQYMHSA-N 0 2 195.222 1.267 10 0 ADAELN O=C([O-])N1CCC[C@H](c2c[nH]c[nH+]2)C1 616618701 347125353 /nfs/dbraw/zinc/12/53/53/347125353.db2.gz JVZCEBUTACLSSJ-ZETCQYMHSA-N 0 2 195.222 1.267 10 0 ADAELN O=C([O-])N1CCC(c2c[nH+]c[nH]2)CC1 616620500 347126208 /nfs/dbraw/zinc/12/62/08/347126208.db2.gz BKQKNBYJIVQQQE-UHFFFAOYSA-N 0 2 195.222 1.267 10 0 ADAELN O=C([O-])N1CCC(c2c[nH]c[nH+]2)CC1 616620500 347126210 /nfs/dbraw/zinc/12/62/10/347126210.db2.gz BKQKNBYJIVQQQE-UHFFFAOYSA-N 0 2 195.222 1.267 10 0 ADAELN CCN1CCOC[C@@H]1OC(F)(F)F 616638511 347139709 /nfs/dbraw/zinc/13/97/09/347139709.db2.gz VVEFWHUKGAXWKF-LURJTMIESA-N 0 2 199.172 1.201 10 0 ADAELN CCN1CCOC[C@@H]1C(F)(F)F 616638556 347139724 /nfs/dbraw/zinc/13/97/24/347139724.db2.gz XWYKCRMIHAUAJS-ZCFIWIBFSA-N 0 2 183.173 1.269 10 0 ADAELN CC(C)N1CCOC[C@@H]1c1cocn1 616638553 347139766 /nfs/dbraw/zinc/13/97/66/347139766.db2.gz XWGATGMVEBGSBT-SNVBAGLBSA-N 0 2 196.250 1.456 10 0 ADAELN CCN1CCOC[C@@H]1c1ccno1 616638542 347139774 /nfs/dbraw/zinc/13/97/74/347139774.db2.gz XEFNRLKMINHTLK-MRVPVSSYSA-N 0 2 182.223 1.068 10 0 ADAELN CCN1CCOC[C@@H]1c1cocn1 616638633 347139828 /nfs/dbraw/zinc/13/98/28/347139828.db2.gz ZBKZTIIDBZYHSJ-SECBINFHSA-N 0 2 182.223 1.068 10 0 ADAELN CCN1CCOC[C@@H]1c1ncco1 616638486 347139832 /nfs/dbraw/zinc/13/98/32/347139832.db2.gz VDFGITCOZCSPFW-MRVPVSSYSA-N 0 2 182.223 1.068 10 0 ADAELN C/C=C/CNc1nc(COC)ns1 624656004 347279770 /nfs/dbraw/zinc/27/97/70/347279770.db2.gz CDRUHTWMOCDDHI-ONEGZZNKSA-N 0 2 199.279 1.094 10 0 ADAELN C/C=C\CNc1nc(COC)ns1 624656003 347279962 /nfs/dbraw/zinc/27/99/62/347279962.db2.gz CDRUHTWMOCDDHI-ARJAWSKDSA-N 0 2 199.279 1.094 10 0 ADAELN C[C@@H]1C[C@H]1CSc1n[nH]c(=O)[nH]1 629176051 347336500 /nfs/dbraw/zinc/33/65/00/347336500.db2.gz GOHDVVCJTKKARV-UHNVWZDZSA-N 0 2 185.252 1.258 10 0 ADAELN C[C@H]1C[C@@H]1CSc1n[nH]c(=O)[nH]1 629176049 347336548 /nfs/dbraw/zinc/33/65/48/347336548.db2.gz GOHDVVCJTKKARV-CRCLSJGQSA-N 0 2 185.252 1.258 10 0 ADAELN C[C@H]1C[C@H]1CSc1n[nH]c(=O)[nH]1 629176052 347336577 /nfs/dbraw/zinc/33/65/77/347336577.db2.gz GOHDVVCJTKKARV-WHFBIAKZSA-N 0 2 185.252 1.258 10 0 ADAELN C[C@@H]1C[C@@H]1CSc1n[nH]c(=O)[nH]1 629176050 347336610 /nfs/dbraw/zinc/33/66/10/347336610.db2.gz GOHDVVCJTKKARV-RFZPGFLSSA-N 0 2 185.252 1.258 10 0 ADAELN CC1(C)CC(Sc2n[nH]c(=O)[nH]2)C1 631019808 347375623 /nfs/dbraw/zinc/37/56/23/347375623.db2.gz USDBCPOBZQSPMO-UHFFFAOYSA-N 0 2 199.279 1.791 10 0 ADAELN Cc1nc(=NCC(C)(C)F)s[nH]1 631406217 347381482 /nfs/dbraw/zinc/38/14/82/347381482.db2.gz IRFJEJSAXPFMJD-UHFFFAOYSA-N 0 2 189.259 1.428 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)C(C)(C)OC2 634594763 347417736 /nfs/dbraw/zinc/41/77/36/347417736.db2.gz GSIDNSWKCRWUFT-QMMMGPOBSA-N 0 2 196.250 1.018 10 0 ADAELN CCCn1[nH]c2c(c1=O)C(C)(C)OC2 634592354 347417757 /nfs/dbraw/zinc/41/77/57/347417757.db2.gz HJSGHIATOKUPNZ-MRVPVSSYSA-N 0 2 196.250 1.020 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)CSCC2 634594674 347417879 /nfs/dbraw/zinc/41/78/79/347417879.db2.gz CUZYLUAJPFXUNJ-ZETCQYMHSA-N 0 2 198.291 1.346 10 0 ADAELN CCCn1[nH]c2c(c1=O)C(C)(C)OC2 634592355 347417990 /nfs/dbraw/zinc/41/79/90/347417990.db2.gz HJSGHIATOKUPNZ-QMMMGPOBSA-N 0 2 196.250 1.020 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)C(C)(C)OC2 634594762 347418060 /nfs/dbraw/zinc/41/80/60/347418060.db2.gz GSIDNSWKCRWUFT-MRVPVSSYSA-N 0 2 196.250 1.018 10 0 ADAELN CC(C)n1[nH]c2c(c1=O)CSCC2 634594673 347418287 /nfs/dbraw/zinc/41/82/87/347418287.db2.gz CUZYLUAJPFXUNJ-SSDOTTSWSA-N 0 2 198.291 1.346 10 0 ADAELN CCCCC1=NN(CCOC)C(=O)C1 634597249 347418720 /nfs/dbraw/zinc/41/87/20/347418720.db2.gz FQHBCIUITVNUPW-UHFFFAOYSA-N 0 2 198.266 1.411 10 0 ADAELN CCCC1=NN([C@H](C)COC)C(=O)C1 634610775 347420222 /nfs/dbraw/zinc/42/02/22/347420222.db2.gz GATVVZCODBMHOG-MRVPVSSYSA-N 0 2 198.266 1.410 10 0 ADAELN COC[C@H](C)n1[nH]c2c(c1=O)CCC2 634610969 347420259 /nfs/dbraw/zinc/42/02/59/347420259.db2.gz KTYQYRXMXUWVKS-JGVFFNPUSA-N 0 2 196.250 1.020 10 0 ADAELN COC[C@@H](C)n1[nH]c2c(c1=O)CCC2 634610970 347420389 /nfs/dbraw/zinc/42/03/89/347420389.db2.gz KTYQYRXMXUWVKS-SFYZADRCSA-N 0 2 196.250 1.020 10 0 ADAELN COC[C@@H](C)n1[nH]c2c(c1=O)CCC2 634610968 347420478 /nfs/dbraw/zinc/42/04/78/347420478.db2.gz KTYQYRXMXUWVKS-HTQZYQBOSA-N 0 2 196.250 1.020 10 0 ADAELN CCCC1=NN([C@@H](C)COC)C(=O)C1 634610776 347420567 /nfs/dbraw/zinc/42/05/67/347420567.db2.gz GATVVZCODBMHOG-QMMMGPOBSA-N 0 2 198.266 1.410 10 0 ADAELN O=C1CC(c2ccoc2)=NN1C1CC1 634617968 347422039 /nfs/dbraw/zinc/42/20/39/347422039.db2.gz CCRNRXPLXLCYMZ-UHFFFAOYSA-N 0 2 190.202 1.378 10 0 ADAELN O=c1cc(-c2ccoc2)[nH]n1C1CC1 634617968 347422042 /nfs/dbraw/zinc/42/20/42/347422042.db2.gz CCRNRXPLXLCYMZ-UHFFFAOYSA-N 0 2 190.202 1.378 10 0 ADAELN O=c1c2c([nH]n1CC(F)F)CCC2 634622439 347422613 /nfs/dbraw/zinc/42/26/13/347422613.db2.gz FKYBMCJNVRWGIY-RXMQYKEDSA-N 0 2 188.177 1.250 10 0 ADAELN CCC1=NN(CC(F)F)C(=O)C1 634622530 347422639 /nfs/dbraw/zinc/42/26/39/347422639.db2.gz HRPLLNZKFBBDGL-UHFFFAOYSA-N 0 2 176.166 1.250 10 0 ADAELN O=c1c2c([nH]n1CC(F)F)CCC2 634622440 347422721 /nfs/dbraw/zinc/42/27/21/347422721.db2.gz FKYBMCJNVRWGIY-YFKPBYRVSA-N 0 2 188.177 1.250 10 0 ADAELN O=c1c2c([nH]n1C13CC(C1)C3)CCC2 634624693 347423459 /nfs/dbraw/zinc/42/34/59/347423459.db2.gz OGRINKUMQOCKII-KAIZJQOQSA-N 0 2 190.246 1.537 10 0 ADAELN O=c1c2c([nH]n1C13CC(C1)C3)CCC2 634624692 347423683 /nfs/dbraw/zinc/42/36/83/347423683.db2.gz OGRINKUMQOCKII-JKDSDDBFSA-N 0 2 190.246 1.537 10 0 ADAELN CC1=NN(C23CC(C2)C3)C(=O)C1 634625151 347423861 /nfs/dbraw/zinc/42/38/61/347423861.db2.gz ZRMBEVKNGAMNMJ-UHFFFAOYSA-N 0 2 164.208 1.147 10 0 ADAELN CCC1=NN(C23CC(C2)C3)C(=O)C1 634624391 347423937 /nfs/dbraw/zinc/42/39/37/347423937.db2.gz GFFCBRBJZQTMRG-UHFFFAOYSA-N 0 2 178.235 1.537 10 0 ADAELN CCCC1=NN(C23CC(C2)C3)C(=O)C1 634625551 347423958 /nfs/dbraw/zinc/42/39/58/347423958.db2.gz JASREPCUGHDGDC-UHFFFAOYSA-N 0 2 192.262 1.927 10 0 ADAELN c1[nH]nnc1C[NH2+][C@H]1CCC12CCC2 639342495 347512474 /nfs/dbraw/zinc/51/24/74/347512474.db2.gz VXZPPXSIJROQSB-VIFPVBQESA-N 0 2 192.266 1.227 10 0 ADAELN c1[nH]nnc1C[NH2+][C@@H]1CCC12CCC2 639342494 347512685 /nfs/dbraw/zinc/51/26/85/347512685.db2.gz VXZPPXSIJROQSB-SECBINFHSA-N 0 2 192.266 1.227 10 0 ADAELN CCC(F)(F)C[N@H+](C)CCC(=O)[O-] 641792122 347584864 /nfs/dbraw/zinc/58/48/64/347584864.db2.gz OFFMPRBKDIQETG-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN CCC(F)(F)C[N@@H+](C)CCC(=O)[O-] 641792122 347584867 /nfs/dbraw/zinc/58/48/67/347584867.db2.gz OFFMPRBKDIQETG-UHFFFAOYSA-N 0 2 195.209 1.438 10 0 ADAELN CCOC(=O)NC(=O)c1ccccc1 387773 351276825 /nfs/dbraw/zinc/27/68/25/351276825.db2.gz QKDNLXJEQGRZEV-UHFFFAOYSA-N 0 2 193.202 1.573 10 0 ADAELN O=Cc1cc2ccc(=O)oc2cc1O 14496278 351373412 /nfs/dbraw/zinc/37/34/12/351373412.db2.gz YYVVBACXPUHKFH-UHFFFAOYSA-N 0 2 190.154 1.311 10 0 endogenous,in-man ADAELN O=Cc1n[nH]c2cc(F)cc(O)c12 14984165 351376590 /nfs/dbraw/zinc/37/65/90/351376590.db2.gz BWHCJZDPYHBSGD-UHFFFAOYSA-N 0 2 180.138 1.220 10 0 ADAELN O=Cc1[nH]nc2cc(Cl)cc(O)c12 14984187 351376881 /nfs/dbraw/zinc/37/68/81/351376881.db2.gz PAIKFOHOGBQFPS-UHFFFAOYSA-N 0 2 196.593 1.734 10 0 ADAELN O=Cc1n[nH]c2cc(Cl)cc(O)c12 14984187 351376886 /nfs/dbraw/zinc/37/68/86/351376886.db2.gz PAIKFOHOGBQFPS-UHFFFAOYSA-N 0 2 196.593 1.734 10 0 ADAELN O=c1ccn(-c2ccc(F)cc2F)[nH]1 14985508 351376947 /nfs/dbraw/zinc/37/69/47/351376947.db2.gz NNOIOEWGHUVCBF-UHFFFAOYSA-N 0 2 196.156 1.856 10 0 ADAELN O=c1cc(Cl)cc2[nH][nH]c(O)c1-2 14984186 351377050 /nfs/dbraw/zinc/37/70/50/351377050.db2.gz ZFAWYCZBMCKDFC-UHFFFAOYSA-N 0 2 184.582 1.628 10 0 ADAELN O=c1[nH][nH]c2cc(Cl)cc(O)c12 14984186 351377053 /nfs/dbraw/zinc/37/70/53/351377053.db2.gz ZFAWYCZBMCKDFC-UHFFFAOYSA-N 0 2 184.582 1.628 10 0 ADAELN O=c1cc2[nH][nH]c(O)c-2c(Cl)c1 14984242 351377062 /nfs/dbraw/zinc/37/70/62/351377062.db2.gz FSEJAGVNHYEKHK-UHFFFAOYSA-N 0 2 184.582 1.628 10 0 ADAELN S=C1N=NC(CCc2ccco2)O1 26516619 351419850 /nfs/dbraw/zinc/41/98/50/351419850.db2.gz IUZXGVWVBNDSHW-UHFFFAOYSA-N 0 2 196.231 1.737 10 0 ADAELN S=c1[nH]nc(CCc2ccco2)o1 26516619 351419854 /nfs/dbraw/zinc/41/98/54/351419854.db2.gz IUZXGVWVBNDSHW-UHFFFAOYSA-N 0 2 196.231 1.737 10 0 ADAELN Cc1cccc(-c2cc(=O)n(C)[nH]2)c1 34568147 351442630 /nfs/dbraw/zinc/44/26/30/351442630.db2.gz VGYWTIOAAHDJNZ-UHFFFAOYSA-N 0 2 188.230 1.561 10 0 ADAELN Nc1cccc(CCCC(=O)[O-])[nH+]1 34575196 351443575 /nfs/dbraw/zinc/44/35/75/351443575.db2.gz MAVZVSFIPSNFTH-UHFFFAOYSA-N 0 2 180.207 1.071 10 0 ADAELN S=c1[nH]nc([C@@H]2CCCO2)o1 34964310 351446908 /nfs/dbraw/zinc/44/69/08/351446908.db2.gz FQHDASNPUFZSSF-BYPYZUCNSA-N 0 2 172.209 1.210 10 0 ADAELN CC(C)CCc1n[nH]c(=S)o1 34964278 351446933 /nfs/dbraw/zinc/44/69/33/351446933.db2.gz ZVABHWPKAHREST-UHFFFAOYSA-N 0 2 172.253 1.947 10 0 ADAELN S=c1[nH]nc([C@H]2CCCO2)o1 34964308 351446971 /nfs/dbraw/zinc/44/69/71/351446971.db2.gz FQHDASNPUFZSSF-SCSAIBSYSA-N 0 2 172.209 1.210 10 0 ADAELN CC(C)(Oc1cc[nH+]cc1)C(=O)[O-] 35079271 351447525 /nfs/dbraw/zinc/44/75/25/351447525.db2.gz CMDYVYQPIMMQCZ-UHFFFAOYSA-N 0 2 181.191 1.324 10 0 ADAELN C[C@@H]1Oc2ccc(S)cc2NC1=O 36928433 351461458 /nfs/dbraw/zinc/46/14/58/351461458.db2.gz CVEJWWUBMCCXRL-YFKPBYRVSA-N 0 2 195.243 1.695 10 0 ADAELN O=c1cnnc(-c2ccccc2)[nH]1 38301633 351480240 /nfs/dbraw/zinc/48/02/40/351480240.db2.gz OMHQCQBFPNKRSB-UHFFFAOYSA-N 0 2 173.175 1.244 10 0 ADAELN O=c1[nH]nc(Cc2ccsc2)o1 38392084 351481094 /nfs/dbraw/zinc/48/10/94/351481094.db2.gz XNQIMUZNHZHFFO-UHFFFAOYSA-N 0 2 182.204 1.015 10 0 ADAELN OCCOc1ccc(S)cc1 39089683 351490549 /nfs/dbraw/zinc/49/05/49/351490549.db2.gz MCBXLJCOMLRSQK-UHFFFAOYSA-N 0 2 170.233 1.346 10 0 ADAELN c1cc2ccc3no[nH]c3c2n1 39133598 351495062 /nfs/dbraw/zinc/49/50/62/351495062.db2.gz YEMQWXJGRNLHLE-UHFFFAOYSA-N 0 2 159.148 1.704 10 0 ADAELN O=Cc1ccc(F)c(O)c1Cl 39128299 351495085 /nfs/dbraw/zinc/49/50/85/351495085.db2.gz DULDJDNNDZEEJU-UHFFFAOYSA-N 0 2 174.558 1.997 10 0 ADAELN O=Cc1ccc2ccoc2c1O 39136390 351495621 /nfs/dbraw/zinc/49/56/21/351495621.db2.gz WQKXLDXSBZVWMQ-UHFFFAOYSA-N 0 2 162.144 1.951 10 0 ADAELN O=[S@@]([O-])c1[nH]c2ccccc2[nH+]1 39193225 351496401 /nfs/dbraw/zinc/49/64/01/351496401.db2.gz DCAJUUBYKXIDSZ-UHFFFAOYSA-N 0 2 182.204 1.144 10 0 ADAELN O=Cc1ccc(O)c2ccoc12 39136401 351496739 /nfs/dbraw/zinc/49/67/39/351496739.db2.gz ZVOARUZCWWAAQR-UHFFFAOYSA-N 0 2 162.144 1.951 10 0 ADAELN O=c1cc(C2CCC2)nc2cc[nH]n12 39955771 351504717 /nfs/dbraw/zinc/50/47/17/351504717.db2.gz HFWJNZFGQYYPMM-UHFFFAOYSA-N 0 2 189.218 1.290 10 0 ADAELN C[C@@H](Sc1ccc(N)[nH+]c1)C(=O)[O-] 41570322 351518775 /nfs/dbraw/zinc/51/87/75/351518775.db2.gz PBCFWKQPMYPLKG-RXMQYKEDSA-N 0 2 198.247 1.229 10 0 ADAELN S=c1[nH]nc(C2CCOCC2)o1 61673074 351583870 /nfs/dbraw/zinc/58/38/70/351583870.db2.gz GRPQOUITKBQWSC-UHFFFAOYSA-N 0 2 186.236 1.626 10 0 ADAELN Oc1ccc2[nH]nnc2c1Cl 95930786 351676673 /nfs/dbraw/zinc/67/66/73/351676673.db2.gz UUEMIFYCDMGYAI-UHFFFAOYSA-N 0 2 169.571 1.317 10 0 ADAELN CC(C)CCc1n[nH]cc1O 95932852 351677615 /nfs/dbraw/zinc/67/76/15/351677615.db2.gz UDHPHVKLSXDGHU-UHFFFAOYSA-N 0 2 154.213 1.704 10 0 ADAELN S=c1[nH]cnc2c1CC=N2 100728769 351701298 /nfs/dbraw/zinc/70/12/98/351701298.db2.gz JXYXGAQKIILSLR-UHFFFAOYSA-N 0 2 151.194 1.398 10 0 ADAELN O=CC=C(O)c1ccccc1 103861646 351709005 /nfs/dbraw/zinc/70/90/05/351709005.db2.gz AJYOTZHGNUWEHV-UHFFFAOYSA-N 0 2 147.153 1.272 10 0 ADAELN COc1cccc2[nH+]c(C(=O)[O-])cn12 108268560 351720033 /nfs/dbraw/zinc/72/00/33/351720033.db2.gz VYFUMCCVBVAUDV-UHFFFAOYSA-N 0 2 192.174 1.041 10 0 ADAELN Cc1ccc2c(c1)[nH+]cn2CC(=O)[O-] 149528826 351750199 /nfs/dbraw/zinc/75/01/99/351750199.db2.gz CDOGZBFETITWAZ-UHFFFAOYSA-N 0 2 190.202 1.429 10 0 ADAELN C[C@H]1CC[C@@H](CN2CC(=O)C=N2)O1 232069945 351814046 /nfs/dbraw/zinc/81/40/46/351814046.db2.gz LWIKGJLQTUFUTJ-CBAPKCEASA-N 0 2 182.223 1.156 10 0 ADAELN C[C@@H]1CC[C@H](CN2CC(=O)C=N2)O1 232069946 351814089 /nfs/dbraw/zinc/81/40/89/351814089.db2.gz LWIKGJLQTUFUTJ-VXNVDRBHSA-N 0 2 182.223 1.156 10 0 ADAELN C[C@H]1CC[C@H](CN2CC(=O)C=N2)O1 232069948 351814101 /nfs/dbraw/zinc/81/41/01/351814101.db2.gz LWIKGJLQTUFUTJ-IONNQARKSA-N 0 2 182.223 1.156 10 0 ADAELN C[C@@H]1CC[C@@H](CN2CC(=O)C=N2)O1 232069944 351814111 /nfs/dbraw/zinc/81/41/11/351814111.db2.gz LWIKGJLQTUFUTJ-APPZFPTMSA-N 0 2 182.223 1.156 10 0 ADAELN CCOc1cc(C)[nH+]c(C(=O)[O-])c1 238263453 351819525 /nfs/dbraw/zinc/81/95/25/351819525.db2.gz ZLNHCQZMVCDRPF-UHFFFAOYSA-N 0 2 181.191 1.487 10 0 ADAELN CC[S@](=N)(=O)c1ccccc1O 238326132 351820254 /nfs/dbraw/zinc/82/02/54/351820254.db2.gz RYZCGVRAHINAOW-LBPRGKRZSA-N 0 2 185.248 1.818 10 0 ADAELN O=C([O-])c1c[nH]c([C@H]2CCSC2)[nH+]1 258080921 351858723 /nfs/dbraw/zinc/85/87/23/351858723.db2.gz MHYFXRYEPLKVLA-YFKPBYRVSA-N 0 2 198.247 1.328 10 0 ADAELN O=C1C=NN([C@H]2CCSC2)C1 258074555 351858753 /nfs/dbraw/zinc/85/87/53/351858753.db2.gz WESPJCDBLLYFTN-LURJTMIESA-N 0 2 170.237 1.267 10 0 ADAELN O=C1C=NN([C@@H]2CCSC2)C1 258074557 351858786 /nfs/dbraw/zinc/85/87/86/351858786.db2.gz WESPJCDBLLYFTN-ZCFIWIBFSA-N 0 2 170.237 1.267 10 0 ADAELN COCc1ccc(N)c(S)c1 259099828 351869809 /nfs/dbraw/zinc/86/98/09/351869809.db2.gz FHLWGQOVDLDROX-UHFFFAOYSA-N 0 2 169.249 1.704 10 0 ADAELN O=c1[nH]nc(C2CCSCC2)[nH]1 259741318 351878980 /nfs/dbraw/zinc/87/89/80/351878980.db2.gz NNWBQLUOJNVCBD-UHFFFAOYSA-N 0 2 185.252 1.121 10 0 ADAELN CC1(c2n[nH]c(=O)[nH]2)CCCCC1 306287249 351916269 /nfs/dbraw/zinc/91/62/69/351916269.db2.gz FGYZMDSJDLWBGV-UHFFFAOYSA-N 0 2 181.239 1.320 10 0 ADAELN CC[C@@H](C)Sc1n[nH]c(=O)[nH]1 306466746 351934194 /nfs/dbraw/zinc/93/41/94/351934194.db2.gz PTJFNKLGBWDPEV-SCSAIBSYSA-N 0 2 173.241 1.401 10 0 ADAELN CC(C)=CCSc1n[nH]c(=O)[nH]1 306504137 351939481 /nfs/dbraw/zinc/93/94/81/351939481.db2.gz QRIKRSFDIKXEMB-UHFFFAOYSA-N 0 2 185.252 1.569 10 0 ADAELN CC(C)CSc1n[nH]c(=O)[nH]1 307046489 351983233 /nfs/dbraw/zinc/98/32/33/351983233.db2.gz XSJCCLLIDMZNER-UHFFFAOYSA-N 0 2 173.241 1.258 10 0 ADAELN CC[C@@H]([NH3+])c1c[nH+]c(C)n1C 307419083 352012300 /nfs/dbraw/zinc/01/23/00/352012300.db2.gz PZDPDXDZINXBEE-SSDOTTSWSA-N 0 2 153.229 1.138 10 0 ADAELN CC[C@H]([NH3+])c1c[nH+]c(C)n1C 307419088 352012499 /nfs/dbraw/zinc/01/24/99/352012499.db2.gz PZDPDXDZINXBEE-ZETCQYMHSA-N 0 2 153.229 1.138 10 0 ADAELN O=C1CC(=O)c2sccc2N1 575449375 352207841 /nfs/dbraw/zinc/20/78/41/352207841.db2.gz RCXWDGOULJMHOY-UHFFFAOYSA-N 0 2 167.189 1.273 10 0 ADAELN O=c1[nH]nc([C@H]2CCCSCC2)[nH]1 575450475 352209797 /nfs/dbraw/zinc/20/97/97/352209797.db2.gz DPDAFQFNTHFNAV-LURJTMIESA-N 0 2 199.279 1.511 10 0 ADAELN O=c1[nH]nc([C@@H]2CCCSCC2)[nH]1 575450476 352210042 /nfs/dbraw/zinc/21/00/42/352210042.db2.gz DPDAFQFNTHFNAV-ZCFIWIBFSA-N 0 2 199.279 1.511 10 0 ADAELN Cc1nc(CC(C)C)[nH]c(=O)n1 575451086 352212435 /nfs/dbraw/zinc/21/24/35/352212435.db2.gz VQJIBCFRBCHLDT-UHFFFAOYSA-N 0 2 167.212 1.084 10 0 ADAELN Cc1nc(-c2cncs2)nc(=O)[nH]1 575453493 352220621 /nfs/dbraw/zinc/22/06/21/352220621.db2.gz HHLOHOYGYILPMR-UHFFFAOYSA-N 0 2 194.219 1.009 10 0 ADAELN O=C1CNC([C@H]2CCCCO2)=N1 575455443 352226396 /nfs/dbraw/zinc/22/63/96/352226396.db2.gz DVTICZBCNCLHHR-ZCFIWIBFSA-N 0 2 168.196 1.357 10 0 ADAELN Cc1nc(-c2cccs2)nc(=O)[nH]1 575454657 352225429 /nfs/dbraw/zinc/22/54/29/352225429.db2.gz OMHYLZBZZGTIDK-UHFFFAOYSA-N 0 2 193.231 1.614 10 0 ADAELN O=C1CNC([C@@H]2CCCCO2)=N1 575455439 352226438 /nfs/dbraw/zinc/22/64/38/352226438.db2.gz DVTICZBCNCLHHR-LURJTMIESA-N 0 2 168.196 1.357 10 0 ADAELN Nc1c(S)ccc2c1CCO2 575456508 352230527 /nfs/dbraw/zinc/23/05/27/352230527.db2.gz WMOBFRXUSUZROH-UHFFFAOYSA-N 0 2 167.233 1.492 10 0 ADAELN O=c1cc(-c2ccc(Cl)cn2)[nH][nH]1 575458260 352236211 /nfs/dbraw/zinc/23/62/11/352236211.db2.gz MDRLYTHQXYDPHW-UHFFFAOYSA-N 0 2 195.609 1.831 10 0 ADAELN FC1(F)C[C@@H]1Cc1nc(=S)o[nH]1 575458748 352237687 /nfs/dbraw/zinc/23/76/87/352237687.db2.gz QKBJYCAQXSZEJY-VKHMYHEASA-N 0 2 192.190 1.930 10 0 ADAELN FC1(F)C[C@H]1Cc1nc(=S)o[nH]1 575458727 352237996 /nfs/dbraw/zinc/23/79/96/352237996.db2.gz QKBJYCAQXSZEJY-GSVOUGTGSA-N 0 2 192.190 1.930 10 0 ADAELN CC1=NN(c2nccn2C)C(=S)C1 575461445 352247252 /nfs/dbraw/zinc/24/72/52/352247252.db2.gz ITXXXAVPCVIXSR-UHFFFAOYSA-N 0 2 194.263 1.203 10 0 ADAELN Cc1cc(C2=NC(=O)CN2)ccn1 575463456 352255441 /nfs/dbraw/zinc/25/54/41/352255441.db2.gz IITJPYHNGIBWQF-UHFFFAOYSA-N 0 2 175.191 1.486 10 0 ADAELN Cc1nc(-c2cnsc2)nc(=O)[nH]1 575464796 352260051 /nfs/dbraw/zinc/26/00/51/352260051.db2.gz NOFQQBZFOKKWDC-UHFFFAOYSA-N 0 2 194.219 1.009 10 0 ADAELN CC(F)(F)CN1CC(=O)C=N1 575465250 352262399 /nfs/dbraw/zinc/26/23/99/352262399.db2.gz BQHAOASNIBKUQV-UHFFFAOYSA-N 0 2 162.139 1.244 10 0 ADAELN Cc1nc(-c2ccsc2)nc(=O)[nH]1 575466801 352268276 /nfs/dbraw/zinc/26/82/76/352268276.db2.gz FADYGFKRKLSVIO-UHFFFAOYSA-N 0 2 193.231 1.614 10 0 ADAELN Cc1nc(-c2ccns2)nc(=O)[nH]1 575466734 352268516 /nfs/dbraw/zinc/26/85/16/352268516.db2.gz ANKXWPBNBVIYPK-UHFFFAOYSA-N 0 2 194.219 1.009 10 0 ADAELN Cc1nc(-c2cscn2)nc(=O)[nH]1 575466961 352268902 /nfs/dbraw/zinc/26/89/02/352268902.db2.gz XWOYFGRHOLMYTG-UHFFFAOYSA-N 0 2 194.219 1.009 10 0 ADAELN Cc1nc(-c2ccoc2)nc(=O)[nH]1 575467496 352271394 /nfs/dbraw/zinc/27/13/94/352271394.db2.gz FDGSXMHPLBFQCO-UHFFFAOYSA-N 0 2 177.163 1.146 10 0 ADAELN COC1(c2n[nH]c(=O)o2)CCCC1 575469478 352279462 /nfs/dbraw/zinc/27/94/62/352279462.db2.gz ZZQNOXASGWAOGK-UHFFFAOYSA-N 0 2 184.195 1.191 10 0 ADAELN Cc1nc(-c2ccco2)nc(=O)[nH]1 575469795 352280081 /nfs/dbraw/zinc/28/00/81/352280081.db2.gz ANDGKQWWVGFQMF-UHFFFAOYSA-N 0 2 177.163 1.146 10 0 ADAELN Cc1nc(C2=CCCC2)[nH]c(=O)n1 575470678 352283876 /nfs/dbraw/zinc/28/38/76/352283876.db2.gz HXYNKPFWHXKWAB-UHFFFAOYSA-N 0 2 177.207 1.453 10 0 ADAELN O=C([O-])c1cn([C@H]2C=CCC2)c[nH+]1 575471723 352287207 /nfs/dbraw/zinc/28/72/07/352287207.db2.gz UZWYKFYWFRESHN-ZETCQYMHSA-N 0 2 178.191 1.472 10 0 ADAELN O=C([O-])c1cn([C@@H]2C=CCC2)c[nH+]1 575471722 352287236 /nfs/dbraw/zinc/28/72/36/352287236.db2.gz UZWYKFYWFRESHN-SSDOTTSWSA-N 0 2 178.191 1.472 10 0 ADAELN CN1N=CC(=S)C1Br 575472032 352288958 /nfs/dbraw/zinc/28/89/58/352288958.db2.gz UNUDLIMBWBYQJY-UHFFFAOYSA-N 0 2 193.069 1.471 10 0 ADAELN O=C([O-])C1(Nc2cccc[nH+]2)CC1 575475413 352292433 /nfs/dbraw/zinc/29/24/33/352292433.db2.gz KMDFDGSYAXBBSV-UHFFFAOYSA-N 0 2 178.191 1.111 10 0 ADAELN Cc1csc2c1NC(=O)[C@@H](C)C2=O 575479145 352298818 /nfs/dbraw/zinc/29/88/18/352298818.db2.gz FMHKQAOZUDGSMX-YFKPBYRVSA-N 0 2 195.243 1.827 10 0 ADAELN Cc1csc2c1NC(=O)[C@H](C)C2=O 575479144 352298852 /nfs/dbraw/zinc/29/88/52/352298852.db2.gz FMHKQAOZUDGSMX-RXMQYKEDSA-N 0 2 195.243 1.827 10 0 ADAELN c1nsc(NC[C@@]23CCC[C@@H]2C3)n1 575479612 352300981 /nfs/dbraw/zinc/30/09/81/352300981.db2.gz HRUWWUSJAYPVPH-APPZFPTMSA-N 0 2 195.291 1.562 10 0 ADAELN O=C([O-])c1c[nH]c([C@H]2CC23CC3)[nH+]1 575484986 352329056 /nfs/dbraw/zinc/32/90/56/352329056.db2.gz XODOFXSOUUSVCU-RXMQYKEDSA-N 0 2 178.191 1.375 10 0 ADAELN O=C([O-])c1c[nH]c([C@@H]2CC23CC3)[nH+]1 575484987 352329214 /nfs/dbraw/zinc/32/92/14/352329214.db2.gz XODOFXSOUUSVCU-YFKPBYRVSA-N 0 2 178.191 1.375 10 0 ADAELN c1nsc(NC[C@H]2CC23CC3)n1 575486649 352338304 /nfs/dbraw/zinc/33/83/04/352338304.db2.gz UBYISDDISOOZBA-ZCFIWIBFSA-N 0 2 181.264 1.172 10 0 ADAELN c1nsc(NC[C@@H]2CC23CC3)n1 575486630 352338353 /nfs/dbraw/zinc/33/83/53/352338353.db2.gz UBYISDDISOOZBA-LURJTMIESA-N 0 2 181.264 1.172 10 0 ADAELN CC1CC(CNc2ncns2)C1 575492271 352366925 /nfs/dbraw/zinc/36/69/25/352366925.db2.gz ZGRFNDIAGWKUNU-UHFFFAOYSA-N 0 2 183.280 1.418 10 0 ADAELN C[N@@H+](C1CCC1)[C@@H]1CC[NH2+]C[C@H]1F 575498825 352397168 /nfs/dbraw/zinc/39/71/68/352397168.db2.gz FSQJRRVNOOZCDK-NXEZZACHSA-N 0 2 186.274 1.171 10 0 ADAELN C[N@@H+](C1CCC1)[C@H]1CC[NH2+]C[C@H]1F 575498828 352397376 /nfs/dbraw/zinc/39/73/76/352397376.db2.gz FSQJRRVNOOZCDK-ZJUUUORDSA-N 0 2 186.274 1.171 10 0 ADAELN C[N@@H+](C1CCC1)[C@@H]1CC[NH2+]C[C@@H]1F 575498827 352397650 /nfs/dbraw/zinc/39/76/50/352397650.db2.gz FSQJRRVNOOZCDK-VHSXEESVSA-N 0 2 186.274 1.171 10 0 ADAELN C[N@@H+](C1CCC1)[C@H]1CC[NH2+]C[C@@H]1F 575498826 352397688 /nfs/dbraw/zinc/39/76/88/352397688.db2.gz FSQJRRVNOOZCDK-UWVGGRQHSA-N 0 2 186.274 1.171 10 0 ADAELN c1nsc(NC[C@H]2C[C@@H]3C[C@@H]3C2)n1 575521856 352519445 /nfs/dbraw/zinc/51/94/45/352519445.db2.gz OQTHOLVRBKWHNP-RNLVFQAGSA-N 0 2 195.291 1.418 10 0 ADAELN Cc1nsc(NC2(C3CC3)CC2)n1 575526685 352540829 /nfs/dbraw/zinc/54/08/29/352540829.db2.gz WMGNYTSVDZMQEM-UHFFFAOYSA-N 0 2 195.291 1.623 10 0 ADAELN Cc1nc(=NC2(C3CC3)CC2)s[nH]1 575526685 352540833 /nfs/dbraw/zinc/54/08/33/352540833.db2.gz WMGNYTSVDZMQEM-UHFFFAOYSA-N 0 2 195.291 1.623 10 0 ADAELN Nc1c(S)ccc2c1OCCC2 575535038 352578018 /nfs/dbraw/zinc/57/80/18/352578018.db2.gz OGTTVWIVJJKNEI-UHFFFAOYSA-N 0 2 181.260 1.883 10 0 ADAELN Cn1c[nH+]cc1-c1cc(C[NH3+])cs1 575535192 352578550 /nfs/dbraw/zinc/57/85/50/352578550.db2.gz WUNBOTOIEKEMRQ-UHFFFAOYSA-N 0 2 193.275 1.607 10 0 ADAELN CC[C@H](C)Cc1n[nH]c(=O)[nH]1 575535930 352581462 /nfs/dbraw/zinc/58/14/62/352581462.db2.gz KWWZQAFWPRORLU-YFKPBYRVSA-N 0 2 155.201 1.099 10 0 ADAELN CC[C@@H](C)Cc1n[nH]c(=O)[nH]1 575535929 352581495 /nfs/dbraw/zinc/58/14/95/352581495.db2.gz KWWZQAFWPRORLU-RXMQYKEDSA-N 0 2 155.201 1.099 10 0 ADAELN COC1CC(C2N=NC(=S)O2)C1 575536106 352582042 /nfs/dbraw/zinc/58/20/42/352582042.db2.gz SLKHAIYGQSESBJ-UHFFFAOYSA-N 0 2 186.236 1.251 10 0 ADAELN COC1CC(c2n[nH]c(=S)o2)C1 575536106 352582044 /nfs/dbraw/zinc/58/20/44/352582044.db2.gz SLKHAIYGQSESBJ-UHFFFAOYSA-N 0 2 186.236 1.251 10 0 ADAELN Cc1nsc(N[C@@]2(C)CC2(C)C)n1 575540173 352602918 /nfs/dbraw/zinc/60/29/18/352602918.db2.gz CYGVJKPOAJZVNK-VIFPVBQESA-N 0 2 197.307 1.869 10 0 ADAELN Cc1nc(=N[C@@]2(C)CC2(C)C)s[nH]1 575540173 352602920 /nfs/dbraw/zinc/60/29/20/352602920.db2.gz CYGVJKPOAJZVNK-VIFPVBQESA-N 0 2 197.307 1.869 10 0 ADAELN Cc1nsc(N[C@]2(C)CC2(C)C)n1 575540169 352602976 /nfs/dbraw/zinc/60/29/76/352602976.db2.gz CYGVJKPOAJZVNK-SECBINFHSA-N 0 2 197.307 1.869 10 0 ADAELN Cc1nc(=N[C@]2(C)CC2(C)C)s[nH]1 575540169 352602979 /nfs/dbraw/zinc/60/29/79/352602979.db2.gz CYGVJKPOAJZVNK-SECBINFHSA-N 0 2 197.307 1.869 10 0 ADAELN CC(C)(c1n[nH]c(=O)o1)C(F)(F)F 575540684 352605280 /nfs/dbraw/zinc/60/52/80/352605280.db2.gz HQYJVVYIKHQHHD-UHFFFAOYSA-N 0 2 196.128 1.615 10 0 ADAELN Fc1cncc(-c2nc(=S)o[nH]2)c1 575541364 352607011 /nfs/dbraw/zinc/60/70/11/352607011.db2.gz BXTGJZINQDHIIV-UHFFFAOYSA-N 0 2 197.194 1.933 10 0 ADAELN C[C@@H]1COC[C@H]1c1n[nH]c(=S)o1 575542044 352609512 /nfs/dbraw/zinc/60/95/12/352609512.db2.gz LOHRGERAWLHQTC-RFZPGFLSSA-N 0 2 186.236 1.108 10 0 ADAELN C[C@H]1COC[C@H]1c1n[nH]c(=S)o1 575542043 352609534 /nfs/dbraw/zinc/60/95/34/352609534.db2.gz LOHRGERAWLHQTC-CRCLSJGQSA-N 0 2 186.236 1.108 10 0 ADAELN C[C@@H]1COC[C@@H]1c1n[nH]c(=S)o1 575542045 352609673 /nfs/dbraw/zinc/60/96/73/352609673.db2.gz LOHRGERAWLHQTC-UHNVWZDZSA-N 0 2 186.236 1.108 10 0 ADAELN C[C@H]1COC[C@@H]1c1n[nH]c(=S)o1 575542046 352609763 /nfs/dbraw/zinc/60/97/63/352609763.db2.gz LOHRGERAWLHQTC-WHFBIAKZSA-N 0 2 186.236 1.108 10 0 ADAELN Cc1nsc(N[C@H](C)C2(C)CC2)n1 575543853 352615859 /nfs/dbraw/zinc/61/58/59/352615859.db2.gz BHFUJJLNBGSTGN-ZCFIWIBFSA-N 0 2 197.307 1.869 10 0 ADAELN CC1(C)C[C@@]1(C)CNc1ncns1 575550241 352637259 /nfs/dbraw/zinc/63/72/59/352637259.db2.gz QRXSRVLCRNAVGD-VIFPVBQESA-N 0 2 197.307 1.808 10 0 ADAELN CC1(C)C[C@]1(C)CNc1ncns1 575550240 352637294 /nfs/dbraw/zinc/63/72/94/352637294.db2.gz QRXSRVLCRNAVGD-SECBINFHSA-N 0 2 197.307 1.808 10 0 ADAELN Cc1nc(-c2nc(=S)o[nH]2)[nH]c1C 575551846 352643579 /nfs/dbraw/zinc/64/35/79/352643579.db2.gz UNGQBDYJLKYIHC-UHFFFAOYSA-N 0 2 196.235 1.739 10 0 ADAELN Cc1nc(-c2ccsn2)nc(=O)[nH]1 575551858 352643838 /nfs/dbraw/zinc/64/38/38/352643838.db2.gz VNRPEOADHAVEAN-UHFFFAOYSA-N 0 2 194.219 1.009 10 0 ADAELN O=c1[nH]nc(C2(C(F)F)CC2)o1 575552942 352647128 /nfs/dbraw/zinc/64/71/28/352647128.db2.gz LKMRCRFSSROWGR-UHFFFAOYSA-N 0 2 176.122 1.072 10 0 ADAELN CC1(C)C[C@@]1(C)c1n[nH]c(=O)o1 575554440 352652418 /nfs/dbraw/zinc/65/24/18/352652418.db2.gz JXCFUPZSOZTZIJ-QMMMGPOBSA-N 0 2 168.196 1.463 10 0 ADAELN CC1(C)C[C@]1(C)c1n[nH]c(=O)o1 575554420 352652545 /nfs/dbraw/zinc/65/25/45/352652545.db2.gz JXCFUPZSOZTZIJ-MRVPVSSYSA-N 0 2 168.196 1.463 10 0 ADAELN CC1NC([C@@H]2CCCCO2)=NC1=O 575558484 352668354 /nfs/dbraw/zinc/66/83/54/352668354.db2.gz IBNHXVXYKKKOAQ-ZETCQYMHSA-N 0 2 182.223 1.665 10 0 ADAELN CC1NC([C@H]2CCCCO2)=NC1=O 575558483 352668592 /nfs/dbraw/zinc/66/85/92/352668592.db2.gz IBNHXVXYKKKOAQ-SSDOTTSWSA-N 0 2 182.223 1.665 10 0 ADAELN Cc1ccsc1[C@@]1([NH3+])CC[N@H+](C)C1 575560214 352675877 /nfs/dbraw/zinc/67/58/77/352675877.db2.gz HHBSSMKZEIRLEA-SNVBAGLBSA-N 0 2 196.319 1.546 10 0 ADAELN Cc1ccsc1[C@]1([NH3+])CC[N@H+](C)C1 575560200 352675913 /nfs/dbraw/zinc/67/59/13/352675913.db2.gz HHBSSMKZEIRLEA-JTQLQIEISA-N 0 2 196.319 1.546 10 0 ADAELN CC1(C)C[C@]1(C)c1nc(=N)o[nH]1 575562437 352686563 /nfs/dbraw/zinc/68/65/63/352686563.db2.gz ZPRNWOBJHJQNIB-MRVPVSSYSA-N 0 2 167.212 1.170 10 0 ADAELN CC1(C)C[C@@]1(C)c1nc(=N)o[nH]1 575562438 352686692 /nfs/dbraw/zinc/68/66/92/352686692.db2.gz ZPRNWOBJHJQNIB-QMMMGPOBSA-N 0 2 167.212 1.170 10 0 ADAELN O=c1[nH]cccc1-c1nc(=S)o[nH]1 575564527 352696453 /nfs/dbraw/zinc/69/64/53/352696453.db2.gz ZJUQEKUWYPYGNE-UHFFFAOYSA-N 0 2 195.203 1.500 10 0 ADAELN Cc1nsc(NC[C@@]2(C)C[C@@H]2C)n1 575565218 352699903 /nfs/dbraw/zinc/69/99/03/352699903.db2.gz AFLCGSAIBXIAOM-IMTBSYHQSA-N 0 2 197.307 1.726 10 0 ADAELN Cc1nsc(NC[C@@]2(C)C[C@H]2C)n1 575565217 352699907 /nfs/dbraw/zinc/69/99/07/352699907.db2.gz AFLCGSAIBXIAOM-HZGVNTEJSA-N 0 2 197.307 1.726 10 0 ADAELN Cc1nsc(NC[C@]2(C)C[C@H]2C)n1 575565223 352699933 /nfs/dbraw/zinc/69/99/33/352699933.db2.gz AFLCGSAIBXIAOM-MUWHJKNJSA-N 0 2 197.307 1.726 10 0 ADAELN Cc1nsc(NC[C@]2(C)C[C@@H]2C)n1 575565225 352699953 /nfs/dbraw/zinc/69/99/53/352699953.db2.gz AFLCGSAIBXIAOM-RCOVLWMOSA-N 0 2 197.307 1.726 10 0 ADAELN CC1(C)C[C@]1(C)c1n[nH]c(=O)[nH]1 575566469 352707235 /nfs/dbraw/zinc/70/72/35/352707235.db2.gz HWELQFFVGHGMFK-MRVPVSSYSA-N 0 2 167.212 1.198 10 0 ADAELN CC1(C)C[C@@]1(C)c1n[nH]c(=O)[nH]1 575566476 352707270 /nfs/dbraw/zinc/70/72/70/352707270.db2.gz HWELQFFVGHGMFK-QMMMGPOBSA-N 0 2 167.212 1.198 10 0 ADAELN O=c1ccc(-c2nc(=S)o[nH]2)c[nH]1 575567001 352709283 /nfs/dbraw/zinc/70/92/83/352709283.db2.gz DKAPMKGGUMQZAU-UHFFFAOYSA-N 0 2 195.203 1.500 10 0 ADAELN O=c1[nH]nc([C@H]2CCCC23CC3)[nH]1 575566973 352709314 /nfs/dbraw/zinc/70/93/14/352709314.db2.gz BVMBWYISTNDMBV-ZCFIWIBFSA-N 0 2 179.223 1.558 10 0 ADAELN O=c1[nH]nc([C@@H]2CCCC23CC3)[nH]1 575566972 352709327 /nfs/dbraw/zinc/70/93/27/352709327.db2.gz BVMBWYISTNDMBV-LURJTMIESA-N 0 2 179.223 1.558 10 0 ADAELN C[C@@H]1C[C@]1(C)CNc1ncns1 575568955 352718451 /nfs/dbraw/zinc/71/84/51/352718451.db2.gz HDANUEPGRMFETM-HTRCEHHLSA-N 0 2 183.280 1.418 10 0 ADAELN C[C@H]1C[C@]1(C)CNc1ncns1 575568965 352718575 /nfs/dbraw/zinc/71/85/75/352718575.db2.gz HDANUEPGRMFETM-POYBYMJQSA-N 0 2 183.280 1.418 10 0 ADAELN C[C@H]1C[C@@]1(C)CNc1ncns1 575568983 352719048 /nfs/dbraw/zinc/71/90/48/352719048.db2.gz HDANUEPGRMFETM-XPUUQOCRSA-N 0 2 183.280 1.418 10 0 ADAELN C[C@@H]1C[C@@]1(C)CNc1ncns1 575568969 352719162 /nfs/dbraw/zinc/71/91/62/352719162.db2.gz HDANUEPGRMFETM-SVRRBLITSA-N 0 2 183.280 1.418 10 0 ADAELN Cc1nc(C(C)C)[nH]c(=O)n1 575569328 352720545 /nfs/dbraw/zinc/72/05/45/352720545.db2.gz LUDKGOZHZZFIEL-UHFFFAOYSA-N 0 2 153.185 1.009 10 0 ADAELN C/C(=C/c1cc[nH+]c(C)c1)C(=O)[O-] 575571163 352729850 /nfs/dbraw/zinc/72/98/50/352729850.db2.gz IAZBNVMCBXVEOD-ALCCZGGFSA-N 0 2 177.203 1.878 10 0 ADAELN CC(C)(c1n[nH]c(=S)o1)C(F)F 575571600 352731767 /nfs/dbraw/zinc/73/17/67/352731767.db2.gz ZJBMQENVRDMTAN-UHFFFAOYSA-N 0 2 194.206 1.901 10 0 ADAELN O=c1ncn(-c2ncccc2Cl)[nH]1 575577157 352759768 /nfs/dbraw/zinc/75/97/68/352759768.db2.gz GRIKCOVWQMPUHU-UHFFFAOYSA-N 0 2 196.597 1.021 10 0 ADAELN O=c1ncn(-c2ccc(Cl)cn2)[nH]1 575577783 352763763 /nfs/dbraw/zinc/76/37/63/352763763.db2.gz MURGGHJNVNRZOR-UHFFFAOYSA-N 0 2 196.597 1.021 10 0 ADAELN S=c1[nH]nc([C@@H]2CC23CC3)o1 575578030 352765276 /nfs/dbraw/zinc/76/52/76/352765276.db2.gz WBKATILILXDZLI-BYPYZUCNSA-N 0 2 168.221 1.626 10 0 ADAELN S=c1[nH]nc([C@H]2CC23CC3)o1 575578031 352765477 /nfs/dbraw/zinc/76/54/77/352765477.db2.gz WBKATILILXDZLI-SCSAIBSYSA-N 0 2 168.221 1.626 10 0 ADAELN Cc1nsc(N[C@@]2(C)C[C@@H]2C)n1 575579570 352772749 /nfs/dbraw/zinc/77/27/49/352772749.db2.gz NBQLUNJESWYDNG-XNCJUZBTSA-N 0 2 183.280 1.479 10 0 ADAELN Cc1nc(=N[C@@]2(C)C[C@@H]2C)s[nH]1 575579570 352772754 /nfs/dbraw/zinc/77/27/54/352772754.db2.gz NBQLUNJESWYDNG-XNCJUZBTSA-N 0 2 183.280 1.479 10 0 ADAELN Cc1nsc(N[C@]2(C)C[C@H]2C)n1 575579569 352772813 /nfs/dbraw/zinc/77/28/13/352772813.db2.gz NBQLUNJESWYDNG-SVGQVSJJSA-N 0 2 183.280 1.479 10 0 ADAELN Cc1nc(=N[C@]2(C)C[C@H]2C)s[nH]1 575579569 352772816 /nfs/dbraw/zinc/77/28/16/352772816.db2.gz NBQLUNJESWYDNG-SVGQVSJJSA-N 0 2 183.280 1.479 10 0 ADAELN Cc1nsc(N[C@@]2(C)C[C@H]2C)n1 575579851 352773459 /nfs/dbraw/zinc/77/34/59/352773459.db2.gz NBQLUNJESWYDNG-XRGYYRRGSA-N 0 2 183.280 1.479 10 0 ADAELN Cc1nc(=N[C@@]2(C)C[C@H]2C)s[nH]1 575579851 352773460 /nfs/dbraw/zinc/77/34/60/352773460.db2.gz NBQLUNJESWYDNG-XRGYYRRGSA-N 0 2 183.280 1.479 10 0 ADAELN Cc1nsc(N[C@]2(C)C[C@@H]2C)n1 575579852 352773611 /nfs/dbraw/zinc/77/36/11/352773611.db2.gz NBQLUNJESWYDNG-YLWLKBPMSA-N 0 2 183.280 1.479 10 0 ADAELN Cc1nc(=N[C@]2(C)C[C@@H]2C)s[nH]1 575579852 352773613 /nfs/dbraw/zinc/77/36/13/352773613.db2.gz NBQLUNJESWYDNG-YLWLKBPMSA-N 0 2 183.280 1.479 10 0 ADAELN CCc1nsc(N[C@]2(C)C[C@@H]2C)n1 575580437 352777238 /nfs/dbraw/zinc/77/72/38/352777238.db2.gz UCHATJDJCXINCW-IMTBSYHQSA-N 0 2 197.307 1.733 10 0 ADAELN CCc1nsc(N[C@@]2(C)C[C@@H]2C)n1 575580439 352777292 /nfs/dbraw/zinc/77/72/92/352777292.db2.gz UCHATJDJCXINCW-RCOVLWMOSA-N 0 2 197.307 1.733 10 0 ADAELN CCc1nsc(N[C@]2(C)C[C@H]2C)n1 575580436 352777368 /nfs/dbraw/zinc/77/73/68/352777368.db2.gz UCHATJDJCXINCW-HZGVNTEJSA-N 0 2 197.307 1.733 10 0 ADAELN CCc1nsc(N[C@@]2(C)C[C@H]2C)n1 575580438 352777454 /nfs/dbraw/zinc/77/74/54/352777454.db2.gz UCHATJDJCXINCW-MUWHJKNJSA-N 0 2 197.307 1.733 10 0 ADAELN CSCCc1nc(=S)o[nH]1 575582168 352786633 /nfs/dbraw/zinc/78/66/33/352786633.db2.gz CKHKAGAGTVFIRU-UHFFFAOYSA-N 0 2 176.266 1.638 10 0 ADAELN FC(F)C1(c2n[nH]c(=S)o2)CC1 575585282 352802143 /nfs/dbraw/zinc/80/21/43/352802143.db2.gz FVHIPRCVLOIHIJ-UHFFFAOYSA-N 0 2 192.190 1.655 10 0 ADAELN CC(C)[N@@H+]1C[C@@H](C(=O)[O-])C(F)(F)C1 575585716 352804404 /nfs/dbraw/zinc/80/44/04/352804404.db2.gz LQSOXYGVAGYNMH-LURJTMIESA-N 0 2 193.193 1.047 10 0 ADAELN CC(C)[N@H+]1C[C@@H](C(=O)[O-])C(F)(F)C1 575585716 352804408 /nfs/dbraw/zinc/80/44/08/352804408.db2.gz LQSOXYGVAGYNMH-LURJTMIESA-N 0 2 193.193 1.047 10 0 ADAELN CC(C)[N@@H+]1C[C@H](C(=O)[O-])C(F)(F)C1 575585717 352804480 /nfs/dbraw/zinc/80/44/80/352804480.db2.gz LQSOXYGVAGYNMH-ZCFIWIBFSA-N 0 2 193.193 1.047 10 0 ADAELN CC(C)[N@H+]1C[C@H](C(=O)[O-])C(F)(F)C1 575585717 352804482 /nfs/dbraw/zinc/80/44/82/352804482.db2.gz LQSOXYGVAGYNMH-ZCFIWIBFSA-N 0 2 193.193 1.047 10 0 ADAELN O=c1[nH]nc([C@@H]2CCC[C@@H]3C[C@@H]32)[nH]1 575587350 352811999 /nfs/dbraw/zinc/81/19/99/352811999.db2.gz XVCSCZVZLULERX-QYNIQEEDSA-N 0 2 179.223 1.414 10 0 ADAELN O=c1[nH]nc([C@@H]2CCC[C@H]3C[C@H]32)[nH]1 575587351 352812165 /nfs/dbraw/zinc/81/21/65/352812165.db2.gz XVCSCZVZLULERX-RRKCRQDMSA-N 0 2 179.223 1.414 10 0 ADAELN CCc1nc(-c2n[nH]c(=O)[nH]2)cs1 575589833 352824700 /nfs/dbraw/zinc/82/47/00/352824700.db2.gz XYGLAWGEYHPWAV-UHFFFAOYSA-N 0 2 196.235 1.196 10 0 ADAELN CCC(F)(F)c1nc(=S)n(C)[nH]1 575590002 352825558 /nfs/dbraw/zinc/82/55/58/352825558.db2.gz ZTFXBKSGTSNCMB-UHFFFAOYSA-N 0 2 193.222 1.979 10 0 ADAELN C[C@H]1C[C@]1(C)n1c[nH+]c(C(=O)[O-])c1 575594850 352851323 /nfs/dbraw/zinc/85/13/23/352851323.db2.gz OBUBIXHSYZIKFA-RCOVLWMOSA-N 0 2 180.207 1.336 10 0 ADAELN C[C@@H]1C[C@]1(C)n1c[nH+]c(C(=O)[O-])c1 575594848 352851416 /nfs/dbraw/zinc/85/14/16/352851416.db2.gz OBUBIXHSYZIKFA-MUWHJKNJSA-N 0 2 180.207 1.336 10 0 ADAELN C[C@H]1C[C@@]1(C)n1c[nH+]c(C(=O)[O-])c1 575594847 352851748 /nfs/dbraw/zinc/85/17/48/352851748.db2.gz OBUBIXHSYZIKFA-IMTBSYHQSA-N 0 2 180.207 1.336 10 0 ADAELN C[C@@H]1C[C@@]1(C)n1c[nH+]c(C(=O)[O-])c1 575594846 352851802 /nfs/dbraw/zinc/85/18/02/352851802.db2.gz OBUBIXHSYZIKFA-HZGVNTEJSA-N 0 2 180.207 1.336 10 0 ADAELN O=c1[nH]c(=S)[nH]c(O)c1CC1CC1 575601249 352864214 /nfs/dbraw/zinc/86/42/14/352864214.db2.gz SHJCCLGKLHKIGH-UHFFFAOYSA-N 0 2 198.247 1.129 10 0 ADAELN O=Cc1cc(Cl)c(O)c(CO)c1 575601514 352864994 /nfs/dbraw/zinc/86/49/94/352864994.db2.gz CXPCLYYJAAHGNF-UHFFFAOYSA-N 0 2 186.594 1.350 10 0 ADAELN CC(=O)c1c(F)cc(O)cc1C#N 575644741 352873015 /nfs/dbraw/zinc/87/30/15/352873015.db2.gz CAJIZGVFFOFHQV-UHFFFAOYSA-N 0 2 179.150 1.606 10 0 ADAELN CC(=O)c1cc(C#N)c(O)cc1C=O 575644784 352873142 /nfs/dbraw/zinc/87/31/42/352873142.db2.gz BELNURJBXGAAPQ-UHFFFAOYSA-N 0 2 189.170 1.279 10 0 ADAELN CC(=O)c1c(C#N)cc(O)cc1C=O 575645101 352873539 /nfs/dbraw/zinc/87/35/39/352873539.db2.gz CGDNFIBDFVQJHO-UHFFFAOYSA-N 0 2 189.170 1.279 10 0 ADAELN CC(=O)c1cc(O)c(C=O)cc1C#N 575645143 352873644 /nfs/dbraw/zinc/87/36/44/352873644.db2.gz CTGVGUDWMPNBKZ-UHFFFAOYSA-N 0 2 189.170 1.279 10 0 ADAELN CCc1cc(C=O)cc(C#N)c1O 575645021 352873824 /nfs/dbraw/zinc/87/38/24/352873824.db2.gz GBWCFGAXCFDHGX-UHFFFAOYSA-N 0 2 175.187 1.639 10 0 ADAELN N#Cc1c(O)cc(F)cc1C=O 575645242 352873831 /nfs/dbraw/zinc/87/38/31/352873831.db2.gz FSPRKBOSKVRAOJ-UHFFFAOYSA-N 0 2 165.123 1.215 10 0 ADAELN CCc1c(S)cc(C#N)cc1CO 575646333 352875274 /nfs/dbraw/zinc/87/52/74/352875274.db2.gz ODULPYHTJCOBAH-UHFFFAOYSA-N 0 2 193.271 1.902 10 0 ADAELN CCc1cc(C=O)c(C#N)cc1O 575646416 352875523 /nfs/dbraw/zinc/87/55/23/352875523.db2.gz NLVFATPMRFQFLL-UHFFFAOYSA-N 0 2 175.187 1.639 10 0 ADAELN CCOc1cc(O)c(C=O)cc1C#N 575646556 352875547 /nfs/dbraw/zinc/87/55/47/352875547.db2.gz VXZKBORHUUGKAA-UHFFFAOYSA-N 0 2 191.186 1.475 10 0 ADAELN CCOc1cc(O)c(C#N)cc1C=O 575646400 352875861 /nfs/dbraw/zinc/87/58/61/352875861.db2.gz VMEIXNVXWSSWHM-UHFFFAOYSA-N 0 2 191.186 1.475 10 0 ADAELN CCOc1cc(O)cc(C#N)c1C=O 575646892 352876331 /nfs/dbraw/zinc/87/63/31/352876331.db2.gz WYBKPENKCWJRLE-UHFFFAOYSA-N 0 2 191.186 1.475 10 0 ADAELN CC(=O)c1cc(C=O)c(C#N)cc1O 575647637 352877104 /nfs/dbraw/zinc/87/71/04/352877104.db2.gz MJYZKXHCKGLVTC-UHFFFAOYSA-N 0 2 189.170 1.279 10 0 ADAELN CCc1cc(S)cc(C#N)c1CO 575647403 352877120 /nfs/dbraw/zinc/87/71/20/352877120.db2.gz RZLZFXHJHPXWFH-UHFFFAOYSA-N 0 2 193.271 1.902 10 0 ADAELN CCc1cc(S)cc(CO)c1C#N 575647507 352877218 /nfs/dbraw/zinc/87/72/18/352877218.db2.gz SMQKEFAKSHTGAN-UHFFFAOYSA-N 0 2 193.271 1.902 10 0 ADAELN CCc1cc(O)c(C#N)cc1C=O 575647342 352877229 /nfs/dbraw/zinc/87/72/29/352877229.db2.gz SEFKOUFIIFJQJL-UHFFFAOYSA-N 0 2 175.187 1.639 10 0 ADAELN CC(=O)c1cc(O)c(F)cc1C#N 575648182 352877750 /nfs/dbraw/zinc/87/77/50/352877750.db2.gz OVHKFVVJTIMDIG-UHFFFAOYSA-N 0 2 179.150 1.606 10 0 ADAELN N#Cc1c(F)cc(O)cc1C=O 575649287 352878874 /nfs/dbraw/zinc/87/88/74/352878874.db2.gz QGRCYSRBFBGRCU-UHFFFAOYSA-N 0 2 165.123 1.215 10 0 ADAELN CCc1c(C#N)cc(S)cc1CO 575648802 352878901 /nfs/dbraw/zinc/87/89/01/352878901.db2.gz YHPDIQAVFXCDDX-UHFFFAOYSA-N 0 2 193.271 1.902 10 0 ADAELN CCc1cc(O)cc(C#N)c1C=O 575648750 352878955 /nfs/dbraw/zinc/87/89/55/352878955.db2.gz ZMRGSDLTLPYMLP-UHFFFAOYSA-N 0 2 175.187 1.639 10 0 ADAELN CCc1cc(CO)c(C#N)cc1S 575648981 352878975 /nfs/dbraw/zinc/87/89/75/352878975.db2.gz ZKRUPXWQIKGZER-UHFFFAOYSA-N 0 2 193.271 1.902 10 0 ADAELN CC(=O)c1cc(O)cc(C#N)c1C=O 575648938 352879109 /nfs/dbraw/zinc/87/91/09/352879109.db2.gz RFEKRJKOUJYFKF-UHFFFAOYSA-N 0 2 189.170 1.279 10 0 ADAELN CC(=O)c1cc(C#N)cc(C=O)c1O 575649481 352879538 /nfs/dbraw/zinc/87/95/38/352879538.db2.gz VGFZYLPOXDUZIN-UHFFFAOYSA-N 0 2 189.170 1.279 10 0 ADAELN CC(=O)c1cc(F)cc(O)c1C#N 575649715 352879671 /nfs/dbraw/zinc/87/96/71/352879671.db2.gz SNEZSTXZNLHHFR-UHFFFAOYSA-N 0 2 179.150 1.606 10 0 ADAELN CC(=O)c1cc(O)cc(F)c1C#N 575649456 352879791 /nfs/dbraw/zinc/87/97/91/352879791.db2.gz QZXQXWHUDJNKKM-UHFFFAOYSA-N 0 2 179.150 1.606 10 0 ADAELN N#Cc1cc(F)c(O)cc1C=O 575649896 352880285 /nfs/dbraw/zinc/88/02/85/352880285.db2.gz VHBVSJVDHVQRRS-UHFFFAOYSA-N 0 2 165.123 1.215 10 0 ADAELN N#Cc1c(O)cc(C=O)cc1F 575650672 352880806 /nfs/dbraw/zinc/88/08/06/352880806.db2.gz ZMZJJKDVOXIIRW-UHFFFAOYSA-N 0 2 165.123 1.215 10 0 ADAELN CC(=O)c1cc(O)c(C#N)c(F)c1 575650464 352880847 /nfs/dbraw/zinc/88/08/47/352880847.db2.gz YUNKWWFJOUFXRZ-UHFFFAOYSA-N 0 2 179.150 1.606 10 0 ADAELN CC(=O)c1cc(C#N)cc(F)c1O 575650349 352881031 /nfs/dbraw/zinc/88/10/31/352881031.db2.gz XJBPKFCHEPHFEA-UHFFFAOYSA-N 0 2 179.150 1.606 10 0 ADAELN CC(=O)c1cc(F)c(O)cc1C#N 575650723 352881484 /nfs/dbraw/zinc/88/14/84/352881484.db2.gz ZYZZZCLRDHZWSK-UHFFFAOYSA-N 0 2 179.150 1.606 10 0 ADAELN COc1cc(O)c(F)cc1C(C)=O 575705856 352891742 /nfs/dbraw/zinc/89/17/42/352891742.db2.gz PDQGMXHEUWDCLK-UHFFFAOYSA-N 0 2 184.166 1.743 10 0 ADAELN CC(=O)c1cc(Cl)c(O)cc1N 575715400 352893597 /nfs/dbraw/zinc/89/35/97/352893597.db2.gz BGYBQYIHRLAFCW-UHFFFAOYSA-N 0 2 185.610 1.830 10 0 ADAELN CCOc1c([NH3+])ccc(O)c1C(=O)[O-] 575716823 352895539 /nfs/dbraw/zinc/89/55/39/352895539.db2.gz FYTAQUYNSUDKKO-UHFFFAOYSA-N 0 2 197.190 1.071 10 0 ADAELN CCOc1c(C)cc([NH3+])cc1C(=O)[O-] 575717643 352896088 /nfs/dbraw/zinc/89/60/88/352896088.db2.gz JXLVZDWRZRBHCY-UHFFFAOYSA-N 0 2 195.218 1.674 10 0 ADAELN COCOc1ccccc1S 203149037 371704254 /nfs/dbraw/zinc/70/42/54/371704254.db2.gz SLAYMORKXHVFJN-UHFFFAOYSA-N 0 2 170.233 1.958 10 0 ADAELN CSC(C)(C)c1nc(=S)o[nH]1 306173445 371744808 /nfs/dbraw/zinc/74/48/08/371744808.db2.gz GHAXCSVXNMJFSD-UHFFFAOYSA-N 0 2 190.293 1.956 10 0 ADAELN c1nsc(NC[C@]23CCC[C@H]2C3)n1 575479618 371823474 /nfs/dbraw/zinc/82/34/74/371823474.db2.gz HRUWWUSJAYPVPH-IONNQARKSA-N 0 2 195.291 1.562 10 0 ADAELN Cc1noc(C)c1CN1CC(=O)C=N1 585143077 371844521 /nfs/dbraw/zinc/84/45/21/371844521.db2.gz SGYMAFROKVSWDN-UHFFFAOYSA-N 0 2 193.206 1.242 10 0 ADAELN CC(C)=CCN1CC(=O)C=N1 585143181 371844627 /nfs/dbraw/zinc/84/46/27/371844627.db2.gz ZJSRNPLWMINZGC-UHFFFAOYSA-N 0 2 152.197 1.555 10 0 ADAELN Cc1csc(-c2c[nH]nn2)n1 164684060 375398608 /nfs/dbraw/zinc/39/86/08/375398608.db2.gz KWKRTVVXAQAOBE-UHFFFAOYSA-N 0 2 166.209 1.237 10 0 ADAELN O=c1[nH]nc(SCC2=CCCC2)[nH]1 647120176 375623206 /nfs/dbraw/zinc/62/32/06/375623206.db2.gz JTPNPMZGBVGAAR-UHFFFAOYSA-N 0 2 197.263 1.713 10 0 ADAELN CCC(CC)N1N=C(C)CC1=O 104173086 409452141 /nfs/dbraw/zinc/45/21/41/409452141.db2.gz FZCQUVGQVZBAGX-UHFFFAOYSA-N 0 2 168.240 1.783 10 0 ADAELN CC[C@H](C)n1[nH]c(COC)cc1=O 106573911 409457337 /nfs/dbraw/zinc/45/73/37/409457337.db2.gz DQYLWIUYMRMSDX-ZETCQYMHSA-N 0 2 184.239 1.020 10 0 ADAELN CC[C@@H](C)n1[nH]c(COC)cc1=O 106573909 409457657 /nfs/dbraw/zinc/45/76/57/409457657.db2.gz DQYLWIUYMRMSDX-SSDOTTSWSA-N 0 2 184.239 1.020 10 0 ADAELN O=c1[nH]nc(SCC2CC=CC2)[nH]1 657257598 409462761 /nfs/dbraw/zinc/46/27/61/409462761.db2.gz VNDGKMXPAAMTCH-UHFFFAOYSA-N 0 2 197.263 1.569 10 0 ADAELN CC(C)=CCCSc1n[nH]c(=O)[nH]1 657257363 409462783 /nfs/dbraw/zinc/46/27/83/409462783.db2.gz SUNOVNPBRDFVBU-UHFFFAOYSA-N 0 2 199.279 1.959 10 0 ADAELN O=c1[nH]nc(SCCC2CCC2)[nH]1 657256828 409462999 /nfs/dbraw/zinc/46/29/99/409462999.db2.gz KMCAWIBWCQIREI-UHFFFAOYSA-N 0 2 199.279 1.793 10 0 ADAELN C[C@@H]1C[C@H]1[NH2+]Cc1c[nH+]c2n1CCC2 657347140 409471317 /nfs/dbraw/zinc/47/13/17/409471317.db2.gz UUNMPFGJFAVCNW-PSASIEDQSA-N 0 2 191.278 1.327 10 0 ADAELN Cc1[nH+]cc(C[NH2+][C@@H]2C[C@@H]2C)n1C 657346243 409471628 /nfs/dbraw/zinc/47/16/28/409471628.db2.gz FYJGTAZCZQTSKF-OIBJUYFYSA-N 0 2 179.267 1.227 10 0 ADAELN C[C@H]1C[C@@H]1[NH2+]Cc1c[nH+]c2n1CCC2 657347143 409471756 /nfs/dbraw/zinc/47/17/56/409471756.db2.gz UUNMPFGJFAVCNW-WPRPVWTQSA-N 0 2 191.278 1.327 10 0 ADAELN Cc1[nH+]cc(C[NH2+][C@H]2C[C@@H]2C)n1C 657346246 409472329 /nfs/dbraw/zinc/47/23/29/409472329.db2.gz FYJGTAZCZQTSKF-XVKPBYJWSA-N 0 2 179.267 1.227 10 0 ADAELN C[C@H]1C[C@H]1[NH2+]Cc1c[nH+]c2n1CCC2 657347142 409472558 /nfs/dbraw/zinc/47/25/58/409472558.db2.gz UUNMPFGJFAVCNW-WCBMZHEXSA-N 0 2 191.278 1.327 10 0 ADAELN Cc1[nH+]cc(C[NH2+][C@@H]2C[C@H]2C)n1C 657346241 409472705 /nfs/dbraw/zinc/47/27/05/409472705.db2.gz FYJGTAZCZQTSKF-GMSGAONNSA-N 0 2 179.267 1.227 10 0 ADAELN C[C@@H]1C[C@@H]1[NH2+]Cc1c[nH+]c2n1CCC2 657347141 409472719 /nfs/dbraw/zinc/47/27/19/409472719.db2.gz UUNMPFGJFAVCNW-SCZZXKLOSA-N 0 2 191.278 1.327 10 0 ADAELN Cc1[nH+]cc(C[NH2+][C@H]2C[C@H]2C)n1C 657346245 409472764 /nfs/dbraw/zinc/47/27/64/409472764.db2.gz FYJGTAZCZQTSKF-XCBNKYQSSA-N 0 2 179.267 1.227 10 0 ADAELN O=C([O-])N1CCC(c2[nH]cc[nH+]2)CC1 116800275 603516372 /nfs/dbraw/zinc/51/63/72/603516372.db2.gz OOEJOCSMUZORKA-UHFFFAOYSA-N 0 2 195.222 1.267 10 0 ADAELN CC[C@@H](C(=O)[O-])N(C)c1cccc[nH+]1 650777609 410281205 /nfs/dbraw/zinc/28/12/05/410281205.db2.gz LIXLRHUZUJSLHR-QMMMGPOBSA-N 0 2 194.234 1.381 10 0 ADAELN CC[C@H](C(=O)[O-])N(C)c1cccc[nH+]1 650777608 410282505 /nfs/dbraw/zinc/28/25/05/410282505.db2.gz LIXLRHUZUJSLHR-MRVPVSSYSA-N 0 2 194.234 1.381 10 0 ADAELN CC[C@H](C(=O)OC)C(=O)c1ccoc1 69947050 572164878 /nfs/dbraw/zinc/16/48/78/572164878.db2.gz QZHWMJPONNTNIV-QMMMGPOBSA-N 0 2 196.202 1.662 10 0 ADAELN CC1=CC(=O)OC1[C@H](O)CC(C)C 196454460 572060236 /nfs/dbraw/zinc/06/02/36/572060236.db2.gz XIFGKFFYHUDCEI-PSASIEDQSA-N 0 2 184.235 1.265 10 0 ADAELN CC1=CC(=O)O[C@H]1[C@H](O)CC(C)C 196454460 572060239 /nfs/dbraw/zinc/06/02/39/572060239.db2.gz XIFGKFFYHUDCEI-PSASIEDQSA-N 0 2 184.235 1.265 10 0 ADAELN O=c1[nH]nc(Cc2ccccc2F)o1 70030675 572628413 /nfs/dbraw/zinc/62/84/13/572628413.db2.gz LGOXQJOICJNJSO-UHFFFAOYSA-N 0 2 194.165 1.505 10 0 ADAELN S=c1[nH]nc([C@@H]2CCOC2)o1 48628111 572678256 /nfs/dbraw/zinc/67/82/56/572678256.db2.gz HUFWGCDCZGIFIG-SCSAIBSYSA-N 0 2 172.209 1.236 10 0 ADAELN CCn1ccc2c1C(=O)CS2 238278529 573100775 /nfs/dbraw/zinc/10/07/75/573100775.db2.gz AFSXBIRCHQEQMJ-UHFFFAOYSA-N 0 2 167.233 1.796 10 0 ADAELN CCn1ccc2scc(O)c21 238278529 573100781 /nfs/dbraw/zinc/10/07/81/573100781.db2.gz AFSXBIRCHQEQMJ-UHFFFAOYSA-N 0 2 167.233 1.796 10 0 ADAELN O=c1nc(-c2cccc(O)c2)[nH]o1 82563934 573100856 /nfs/dbraw/zinc/10/08/56/573100856.db2.gz ANFXOBHLJWQVLP-UHFFFAOYSA-N 0 2 178.147 1.148 10 0 ADAELN CC1(C)CCC([NH3+])=C(C(=O)[O-])C1 114718608 573111303 /nfs/dbraw/zinc/11/13/03/573111303.db2.gz GGUXTLWOEXWDIT-UHFFFAOYSA-N 0 2 169.224 1.494 10 0 ADAELN CC[C@]1(C)[NH2+][C@H](C)CC(C)(C)[NH2+]1 238306729 573184557 /nfs/dbraw/zinc/18/45/57/573184557.db2.gz BSIOZQFDOHBIAR-PSASIEDQSA-N 0 2 170.300 1.863 10 0 ADAELN Cc1ccnc(C2=NC(=O)C(C)N2)c1 235927569 573199830 /nfs/dbraw/zinc/19/98/30/573199830.db2.gz RPCNKDWRFDTPLV-UHFFFAOYSA-N 0 2 189.218 1.794 10 0 ADAELN CCCCN1N=C(C)CC1=O 115551062 573203433 /nfs/dbraw/zinc/20/34/33/573203433.db2.gz HBOUEUNPQOUCAB-UHFFFAOYSA-N 0 2 154.213 1.697 10 0 ADAELN CC(C)(C)n1[nH]c2c(c1=O)CCC2 104707309 573209061 /nfs/dbraw/zinc/20/90/61/573209061.db2.gz SKCBQRYASILURT-ZETCQYMHSA-N 0 2 180.251 1.783 10 0 ADAELN CCc1nc2[nH]sc(C)c-2c(=O)n1 238313201 573209279 /nfs/dbraw/zinc/20/92/79/573209279.db2.gz XPWZYDPGOCPGGA-UHFFFAOYSA-N 0 2 195.247 1.250 10 0 ADAELN COC(C)(C)c1nc(=S)o[nH]1 86075313 573247847 /nfs/dbraw/zinc/24/78/47/573247847.db2.gz VNSIXBZTLSBDBF-UHFFFAOYSA-N 0 2 174.225 1.240 10 0 ADAELN C[NH2+]c1ccc2c(c1)C[C@@H](C(=O)[O-])N2 238317269 573247459 /nfs/dbraw/zinc/24/74/59/573247459.db2.gz KWBZFYPNVHSZDO-VIFPVBQESA-N 0 2 192.218 1.150 10 0 ADAELN O=C([O-])c1cn([C@@H]2C[C@@H]2C2CC2)c[nH+]1 716634615 573251722 /nfs/dbraw/zinc/25/17/22/573251722.db2.gz HCWJHNQCMOGWLV-VXNVDRBHSA-N 0 2 192.218 1.552 10 0 ADAELN CNc1cc(C)[nH+]c(C(=O)[O-])c1 116141000 573251924 /nfs/dbraw/zinc/25/19/24/573251924.db2.gz QYCGHIPMPWYDBS-UHFFFAOYSA-N 0 2 166.180 1.130 10 0 ADAELN COCc1cc(=O)n(C(C)(C)C)[nH]1 105668752 573274286 /nfs/dbraw/zinc/27/42/86/573274286.db2.gz LHABDRXFZBUKMO-UHFFFAOYSA-N 0 2 184.239 1.020 10 0 ADAELN CCc1[nH+]cc2scc(C(=O)[O-])n12 74242287 573274785 /nfs/dbraw/zinc/27/47/85/573274785.db2.gz IWJLAUGGDQNCII-UHFFFAOYSA-N 0 2 196.231 1.656 10 0 ADAELN CCC1=NN([C@H]2CCC[C@H]2O)C(=O)C1 116397335 573276350 /nfs/dbraw/zinc/27/63/50/573276350.db2.gz HZDQDRVKDXNWIW-DTWKUNHWSA-N 0 2 196.250 1.237 10 0 ADAELN CN1N=C(c2cncc(F)c2)CC1=O 236095501 573276355 /nfs/dbraw/zinc/27/63/55/573276355.db2.gz SCYKSJZNSWFFCR-UHFFFAOYSA-N 0 2 193.181 1.327 10 0 ADAELN Cn1[nH]c(-c2cncc(F)c2)cc1=O 236095501 573276360 /nfs/dbraw/zinc/27/63/60/573276360.db2.gz SCYKSJZNSWFFCR-UHFFFAOYSA-N 0 2 193.181 1.327 10 0 ADAELN Cc1cn2c(CC(=O)[O-])[nH+]cc2s1 74242279 573276565 /nfs/dbraw/zinc/27/65/65/573276565.db2.gz YDAJKRHCIZFLHK-UHFFFAOYSA-N 0 2 196.231 1.331 10 0 ADAELN COCc1cc(=O)n(C(C)(C)C)[nH]1 116396596 573276805 /nfs/dbraw/zinc/27/68/05/573276805.db2.gz SXWGIHGFAHOYBT-UHFFFAOYSA-N 0 2 184.239 1.490 10 0 ADAELN O=C([O-])Cc1c[nH]c(-c2[nH]cc[nH+]2)c1 74273305 573294696 /nfs/dbraw/zinc/29/46/96/573294696.db2.gz GCBDPHBHTNMOMG-UHFFFAOYSA-N 0 2 191.190 1.032 10 0 ADAELN CCc1[nH+]c2c(cc1C(=O)[O-])CCC2 74272948 573295958 /nfs/dbraw/zinc/29/59/58/573295958.db2.gz HWOMNBRHCYPHEG-UHFFFAOYSA-N 0 2 191.230 1.831 10 0 ADAELN C[C@H]1CCO[C@@H]1c1n[nH]c(=S)o1 124007605 573302273 /nfs/dbraw/zinc/30/22/73/573302273.db2.gz VMLORXGBZYUPLN-WHFBIAKZSA-N 0 2 186.236 1.456 10 0 ADAELN C=Cc1cc[nH+]c(C)c1C(=O)[O-] 209767196 573302834 /nfs/dbraw/zinc/30/28/34/573302834.db2.gz QRVJRCRITRPJSW-UHFFFAOYSA-N 0 2 163.176 1.731 10 0 ADAELN C[C@H]1CCO[C@H]1c1n[nH]c(=S)o1 124007923 573302951 /nfs/dbraw/zinc/30/29/51/573302951.db2.gz VMLORXGBZYUPLN-CRCLSJGQSA-N 0 2 186.236 1.456 10 0 ADAELN C[C@@H]1CCO[C@H]1c1n[nH]c(=S)o1 124007777 573303501 /nfs/dbraw/zinc/30/35/01/573303501.db2.gz VMLORXGBZYUPLN-RFZPGFLSSA-N 0 2 186.236 1.456 10 0 ADAELN O=C([O-])c1cc(F)c2[nH]c[nH+]c2c1 117019813 573313493 /nfs/dbraw/zinc/31/34/93/573313493.db2.gz IJCHUDLLLWVJBY-UHFFFAOYSA-N 0 2 180.138 1.400 10 0 ADAELN CCC[C@@H](C(=O)[O-])c1cn(CC)c[nH+]1 308546893 573313856 /nfs/dbraw/zinc/31/38/56/573313856.db2.gz OGRFGUISBQWRMN-MRVPVSSYSA-N 0 2 196.250 1.871 10 0 ADAELN C=Cc1cc(C(=O)[O-])[nH+]cc1C 209760537 573314649 /nfs/dbraw/zinc/31/46/49/573314649.db2.gz VBQJYMGGCSRUDQ-UHFFFAOYSA-N 0 2 163.176 1.731 10 0 ADAELN O=C([O-])c1cc(NCCCF)cc[nH+]1 308546657 573315076 /nfs/dbraw/zinc/31/50/76/573315076.db2.gz OEAMVTLFYBEGFT-UHFFFAOYSA-N 0 2 198.197 1.551 10 0 ADAELN CO[C@H](C)CCn1c[nH+]c(C(=O)[O-])c1 308546589 573315084 /nfs/dbraw/zinc/31/50/84/573315084.db2.gz OZSYBVALIMCEFR-SSDOTTSWSA-N 0 2 198.222 1.006 10 0 ADAELN CC(C)(C)c1c[nH]c(C(=O)[O-])[nH+]1 74334607 573324368 /nfs/dbraw/zinc/32/43/68/573324368.db2.gz NFJDNWUPAUAFFL-UHFFFAOYSA-N 0 2 168.196 1.405 10 0 ADAELN CCc1[nH+]c(C)ccc1C(=O)[O-] 74339581 573326039 /nfs/dbraw/zinc/32/60/39/573326039.db2.gz NIMRPPDGSLVGRL-UHFFFAOYSA-N 0 2 165.192 1.651 10 0 ADAELN CNC(=O)c1cccc(Cl)c1O 238342848 573326104 /nfs/dbraw/zinc/32/61/04/573326104.db2.gz FCKPMBNHXATQEB-UHFFFAOYSA-N 0 2 185.610 1.405 10 0 ADAELN COC(=O)c1nc(C(F)(F)F)c[nH]1 238343522 573326730 /nfs/dbraw/zinc/32/67/30/573326730.db2.gz KDURREVIHCONDP-UHFFFAOYSA-N 0 2 194.112 1.215 10 0 ADAELN Cc1oc(C(=O)[O-])c2c1C[N@@H+](C)C2 238355629 573338241 /nfs/dbraw/zinc/33/82/41/573338241.db2.gz GCFFFHZKTJPOMM-UHFFFAOYSA-N 0 2 181.191 1.232 10 0 ADAELN Cc1oc(C(=O)[O-])c2c1C[N@H+](C)C2 238355629 573338243 /nfs/dbraw/zinc/33/82/43/573338243.db2.gz GCFFFHZKTJPOMM-UHFFFAOYSA-N 0 2 181.191 1.232 10 0 ADAELN Cn1c[nH+]cc1[C@@H]([NH3+])CCC1CC1 126114582 573347726 /nfs/dbraw/zinc/34/77/26/573347726.db2.gz FYEFKIQTCPKTBE-VIFPVBQESA-N 0 2 179.267 1.610 10 0 ADAELN C[C@H](C(=O)[O-])[C@H](C)n1cc[nH+]c1 86295632 573357210 /nfs/dbraw/zinc/35/72/10/573357210.db2.gz QLEYDZQBOWLITH-BQBZGAKWSA-N 0 2 168.196 1.165 10 0 ADAELN CC(=O)c1ccc(O)c(Cl)c1N 117631937 573357752 /nfs/dbraw/zinc/35/77/52/573357752.db2.gz OVHBPOCRJBDAJI-UHFFFAOYSA-N 0 2 185.610 1.830 10 0 ADAELN CC(C)n1c[nH+]cc1/C=C(\F)C(=O)[O-] 211801639 573357876 /nfs/dbraw/zinc/35/78/76/573357876.db2.gz CFPCIKODQRTPTR-BAQGIRSFSA-N 0 2 198.197 1.859 10 0 ADAELN O=c1nc(-c2ccccc2O)[nH]o1 107126114 573366119 /nfs/dbraw/zinc/36/61/19/573366119.db2.gz JUXZJYLNCODSDN-UHFFFAOYSA-N 0 2 178.147 1.148 10 0 ADAELN O=C([O-])c1cn(C/C=C\C2CC2)c[nH+]1 393628100 573369969 /nfs/dbraw/zinc/36/99/69/573369969.db2.gz ZAZCQMBMISERAM-UPHRSURJSA-N 0 2 192.218 1.548 10 0 ADAELN Cn1c(C(=O)O)c(N)c2ccccc21 107134290 573370282 /nfs/dbraw/zinc/37/02/82/573370282.db2.gz DNMWILQETCFZRH-UHFFFAOYSA-N 0 2 190.202 1.459 10 0 ADAELN OCc1c(F)cc(O)c(Cl)c1F 214779695 573371054 /nfs/dbraw/zinc/37/10/54/573371054.db2.gz GTVHSCXJGPBUSP-UHFFFAOYSA-N 0 2 194.564 1.816 10 0 ADAELN Cc1ccoc1-c1nc(O)cc(=O)[nH]1 118079354 573385964 /nfs/dbraw/zinc/38/59/64/573385964.db2.gz QUGLHCPHWGIOHK-UHFFFAOYSA-N 0 2 192.174 1.456 10 0 ADAELN COC(=O)c1cc(O)c2oncc2c1 238386216 573398592 /nfs/dbraw/zinc/39/85/92/573398592.db2.gz HUHABFXAZDJCNH-UHFFFAOYSA-N 0 2 193.158 1.320 10 0 ADAELN C[C@H](CC(=O)[O-])[NH2+]OC(C)(C)C 133436298 573399361 /nfs/dbraw/zinc/39/93/61/573399361.db2.gz ZUEKEKFUGWPNSS-ZCFIWIBFSA-N 0 2 175.228 1.169 10 0 ADAELN C[C@@]1(C(F)(F)F)[NH2+]CC[C@H]1C(=O)[O-] 107187280 573406335 /nfs/dbraw/zinc/40/63/35/573406335.db2.gz HDROSMBDEMQKJN-UJURSFKZSA-N 0 2 197.156 1.002 10 0 ADAELN O=C1CC(=O)c2cccnc2N1 118585073 573412525 /nfs/dbraw/zinc/41/25/25/573412525.db2.gz IYPFQEMKOBRMII-UHFFFAOYSA-N 0 2 162.148 1.256 10 0 ADAELN CCc1[nH]n(C(C)(C)C)c(=O)c1CO 258019249 573423872 /nfs/dbraw/zinc/42/38/72/573423872.db2.gz RJOAAXDYYCZIBF-UHFFFAOYSA-N 0 2 198.266 1.398 10 0 ADAELN COc1cc(O)c(C)c(S)c1 238390233 573424427 /nfs/dbraw/zinc/42/44/27/573424427.db2.gz RWDKPWJZUYGCEJ-UHFFFAOYSA-N 0 2 170.233 1.998 10 0 ADAELN COc1cc(=O)c(F)c(C(F)F)[nH]1 238391861 573424767 /nfs/dbraw/zinc/42/47/67/573424767.db2.gz QLONPVZMNZTAIV-UHFFFAOYSA-N 0 2 193.124 1.873 10 0 ADAELN COC(=O)c1ccc(N)cc1S 238393146 573427091 /nfs/dbraw/zinc/42/70/91/573427091.db2.gz PLVAHNLTNBFSJV-UHFFFAOYSA-N 0 2 183.232 1.344 10 0 ADAELN COc1cc(O)c(F)cc1C=O 238391996 573430829 /nfs/dbraw/zinc/43/08/29/573430829.db2.gz ONVPIKMVMYTHHR-UHFFFAOYSA-N 0 2 170.139 1.352 10 0 ADAELN COc1ccc(S)c(CO)c1 238393389 573431244 /nfs/dbraw/zinc/43/12/44/573431244.db2.gz YIPWYNDIGOSZER-UHFFFAOYSA-N 0 2 170.233 1.476 10 0 ADAELN CCC(=O)[C@@H](C)NC(=O)C(F)(F)F 83151583 573434450 /nfs/dbraw/zinc/43/44/50/573434450.db2.gz RKBGZNMXHLZNAS-SCSAIBSYSA-N 0 2 197.156 1.033 10 0 ADAELN CCC(=O)[C@H](C)NC(=O)C(F)(F)F 83151585 573434571 /nfs/dbraw/zinc/43/45/71/573434571.db2.gz RKBGZNMXHLZNAS-BYPYZUCNSA-N 0 2 197.156 1.033 10 0 ADAELN COc1cc(CO)ccc1S 238408982 573468867 /nfs/dbraw/zinc/46/88/67/573468867.db2.gz CTXRXCQSMQDNRS-UHFFFAOYSA-N 0 2 170.233 1.476 10 0 ADAELN COc1cc(S)cc(C)c1O 238409725 573469437 /nfs/dbraw/zinc/46/94/37/573469437.db2.gz IMEPTJYJOVGACB-UHFFFAOYSA-N 0 2 170.233 1.998 10 0 ADAELN CC(C)Cn1[nH]c2c(c1=O)CCOC2 257820622 573469531 /nfs/dbraw/zinc/46/95/31/573469531.db2.gz FSHDQOIXHMTPQZ-UHFFFAOYSA-N 0 2 196.250 1.317 10 0 ADAELN CCOC(=O)c1cc2nc(C)oc2[nH]1 259462776 573473281 /nfs/dbraw/zinc/47/32/81/573473281.db2.gz AHIUEDORENUFQF-UHFFFAOYSA-N 0 2 194.190 1.641 10 0 ADAELN C[N@@H+]1CCC[C@H]1C(F)(F)CC(=O)[O-] 107282085 573474281 /nfs/dbraw/zinc/47/42/81/573474281.db2.gz MAFCBZUZHIARRP-LURJTMIESA-N 0 2 193.193 1.191 10 0 ADAELN C[N@H+]1CCC[C@H]1C(F)(F)CC(=O)[O-] 107282085 573474288 /nfs/dbraw/zinc/47/42/88/573474288.db2.gz MAFCBZUZHIARRP-LURJTMIESA-N 0 2 193.193 1.191 10 0 ADAELN CC(C)c1c[nH]c(C=CC(=O)[O-])[nH+]1 259106309 573479499 /nfs/dbraw/zinc/47/94/99/573479499.db2.gz OMFZRIMYCFNEQL-ONEGZZNKSA-N 0 2 180.207 1.631 10 0 ADAELN COCc1cccc(S)c1N 83400768 573485307 /nfs/dbraw/zinc/48/53/07/573485307.db2.gz IPBALPXCQHWRBH-UHFFFAOYSA-N 0 2 169.249 1.704 10 0 ADAELN C[C@@H]([NH2+]Cc1ncn[nH]1)C(C)(C)C 686245172 573494145 /nfs/dbraw/zinc/49/41/45/573494145.db2.gz BKEASKCTVNVFPF-SSDOTTSWSA-N 0 2 182.271 1.329 10 0 ADAELN O=C([O-])c1[nH+]cc2c(Cl)cccn12 107318384 573501008 /nfs/dbraw/zinc/50/10/08/573501008.db2.gz BNJIQQSZXUSQTN-UHFFFAOYSA-N 0 2 196.593 1.686 10 0 ADAELN CCc1[nH]c(C(=O)[O-])[nH+]c1C1CCC1 257823139 573519121 /nfs/dbraw/zinc/51/91/21/573519121.db2.gz GMZCNEPXLZDJIS-UHFFFAOYSA-N 0 2 194.234 1.938 10 0 ADAELN CCc1[nH+]c(C(=O)[O-])[nH]c1C1CCC1 257823139 573519128 /nfs/dbraw/zinc/51/91/28/573519128.db2.gz GMZCNEPXLZDJIS-UHFFFAOYSA-N 0 2 194.234 1.938 10 0 ADAELN CC[N@H+]1CCO[C@H]([C@H]([NH3+])C=C(C)C)C1 86654005 573537438 /nfs/dbraw/zinc/53/74/38/573537438.db2.gz CWAHBERXCFTOIV-MNOVXSKESA-N 0 2 198.310 1.001 10 0 ADAELN COc1c(F)[nH]cc(C(F)F)c1=O 238430643 573537162 /nfs/dbraw/zinc/53/71/62/573537162.db2.gz KYWIFUKEJULDPP-UHFFFAOYSA-N 0 2 193.124 1.873 10 0 ADAELN O=C([O-])Cc1[nH+]cc2c(F)cccn12 107358336 573546720 /nfs/dbraw/zinc/54/67/20/573546720.db2.gz WUOSSZYTGVFJBB-UHFFFAOYSA-N 0 2 194.165 1.101 10 0 ADAELN C[C@@]12CCCC[C@H]1[NH2+]C[NH2+]C2 238432204 573565530 /nfs/dbraw/zinc/56/55/30/573565530.db2.gz IJGZSWZGARGIFA-BDAKNGLRSA-N 0 2 154.257 1.086 10 0 ADAELN CCn1c[nH+]cc1C[C@H](C)C(=O)[O-] 86717398 573584338 /nfs/dbraw/zinc/58/43/38/573584338.db2.gz CXPVUBSTFHVFTO-ZETCQYMHSA-N 0 2 182.223 1.166 10 0 ADAELN Cc1cc(C(=O)[O-])[nH+]cc1OC(C)C 144452720 573584339 /nfs/dbraw/zinc/58/43/39/573584339.db2.gz PAXOISCKYOTVDB-UHFFFAOYSA-N 0 2 195.218 1.875 10 0 ADAELN Nc1cc(C(=O)[O-])c[nH+]c1C1CCC1 257833092 573584171 /nfs/dbraw/zinc/58/41/71/573584171.db2.gz KAGIOXXLHJCUAJ-UHFFFAOYSA-N 0 2 192.218 1.630 10 0 ADAELN O=c1[nH][nH]c(O)c1C1CCCCC1 258800894 573586295 /nfs/dbraw/zinc/58/62/95/573586295.db2.gz NHGLUDSGTPPDAY-UHFFFAOYSA-N 0 2 182.223 1.869 10 0 ADAELN COc1nc2c(Cl)ncnc2[nH]1 82392941 573592724 /nfs/dbraw/zinc/59/27/24/573592724.db2.gz ZHEPEASCHIBXDN-UHFFFAOYSA-N 0 2 184.586 1.015 10 0 ADAELN O=C([O-])/C(F)=C/c1c[nH+]cn1C1CC1 86722742 573594652 /nfs/dbraw/zinc/59/46/52/573594652.db2.gz VBSRBNGPXBQLNK-BAQGIRSFSA-N 0 2 196.181 1.613 10 0 ADAELN Cn1cc[nH+]c1C[C@@H]([NH3+])c1ccoc1 86752271 573602055 /nfs/dbraw/zinc/60/20/55/573602055.db2.gz VMKYMHXCYHMHEM-SECBINFHSA-N 0 2 191.234 1.256 10 0 ADAELN C[C@@H]1OCC[C@H]1c1n[nH]c(=S)o1 86758462 573607307 /nfs/dbraw/zinc/60/73/07/573607307.db2.gz JGBANFJYUYQAKD-CRCLSJGQSA-N 0 2 186.236 1.625 10 0 ADAELN C[C@@H]1OCC[C@@H]1c1n[nH]c(=S)o1 86758465 573609910 /nfs/dbraw/zinc/60/99/10/573609910.db2.gz JGBANFJYUYQAKD-WHFBIAKZSA-N 0 2 186.236 1.625 10 0 ADAELN O=C1C=NN(Cc2ccco2)C1 258069351 573610133 /nfs/dbraw/zinc/61/01/33/573610133.db2.gz VSWAORWEEFZBHQ-UHFFFAOYSA-N 0 2 164.164 1.230 10 0 ADAELN O=Cc1nc(Cl)c(Cl)[nH]1 75546513 573610251 /nfs/dbraw/zinc/61/02/51/573610251.db2.gz HXISSBGLMPIXSI-UHFFFAOYSA-N 0 2 164.979 1.529 10 0 ADAELN Cc1c[nH+]c(C2CC2)c(C(=O)[O-])c1 107458924 573622992 /nfs/dbraw/zinc/62/29/92/573622992.db2.gz TXFFSTIMLKFKJG-UHFFFAOYSA-N 0 2 177.203 1.966 10 0 ADAELN CC(C)n1c[nH+]cc1CC(=O)[O-] 86814956 573629274 /nfs/dbraw/zinc/62/92/74/573629274.db2.gz ITPCYEJZPMREKK-UHFFFAOYSA-N 0 2 168.196 1.091 10 0 ADAELN CCC1CCC(c2n[nH]c(=O)[nH]2)CC1 83778438 573629454 /nfs/dbraw/zinc/62/94/54/573629454.db2.gz OLWJIIUTMNDNHM-UHFFFAOYSA-N 0 2 195.266 1.782 10 0 ADAELN C[C@@]1([C@H]2OC(=O)NC2=O)CC=CCC1 148157353 573629570 /nfs/dbraw/zinc/62/95/70/573629570.db2.gz FLEOVXQWFNBGEA-OIBJUYFYSA-N 0 2 195.218 1.368 10 0 ADAELN O=C(O)S(=O)(=O)C1CCCC1 259143188 573632285 /nfs/dbraw/zinc/63/22/85/573632285.db2.gz DZPJXUIPQXECEK-UHFFFAOYSA-N 0 2 178.209 1.022 10 0 ADAELN CC[C@H]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 83791170 573632331 /nfs/dbraw/zinc/63/23/31/573632331.db2.gz IHNNHMIPJXKVQR-YUMQZZPRSA-N 0 2 195.266 1.782 10 0 ADAELN C[C@@H]1CC[C@@H](c2n[nH]c(=O)[nH]2)C1 83791179 573632862 /nfs/dbraw/zinc/63/28/62/573632862.db2.gz KCVOIEAMAHONTL-PHDIDXHHSA-N 0 2 167.212 1.002 10 0 ADAELN O=C([O-])CC(F)(F)C[NH+]1CCCC1 257842101 573655844 /nfs/dbraw/zinc/65/58/44/573655844.db2.gz MLZQCJQWFAOXJE-UHFFFAOYSA-N 0 2 193.193 1.192 10 0 ADAELN O=C([O-])Cc1c[nH+]c2cc(F)ccn12 257841271 573655871 /nfs/dbraw/zinc/65/58/71/573655871.db2.gz MFQRLIZSTLRREC-UHFFFAOYSA-N 0 2 194.165 1.101 10 0 ADAELN O=C([O-])c1[nH]cc([C@H]2CCSC2)[nH+]1 258083234 573656167 /nfs/dbraw/zinc/65/61/67/573656167.db2.gz MOFMQZQTTRDXLV-YFKPBYRVSA-N 0 2 198.247 1.328 10 0 ADAELN C[NH2+]Cc1c[nH+]c([C@@H]2C[C@H]2C)[nH]1 83810690 573657029 /nfs/dbraw/zinc/65/70/29/573657029.db2.gz JGZQBGLECAFLNS-HTRCEHHLSA-N 0 2 165.240 1.253 10 0 ADAELN C[C@@H]1C[C@@H]1c1[nH]cc(C(=O)[O-])[nH+]1 83810304 573656324 /nfs/dbraw/zinc/65/63/24/573656324.db2.gz WMCQLGPXHGFFRD-UHNVWZDZSA-N 0 2 166.180 1.231 10 0 ADAELN C[C@H]1C[C@@H]1c1[nH]cc(C(=O)[O-])[nH+]1 83810305 573656507 /nfs/dbraw/zinc/65/65/07/573656507.db2.gz WMCQLGPXHGFFRD-WHFBIAKZSA-N 0 2 166.180 1.231 10 0 ADAELN [NH3+]C[NH2+]CCc1ccc(Cl)cc1 258846133 573656560 /nfs/dbraw/zinc/65/65/60/573656560.db2.gz IKNKTAVPSGAEGJ-UHFFFAOYSA-N 0 2 184.670 1.388 10 0 ADAELN Cc1ccc(S)c(CO)c1 238470957 573656676 /nfs/dbraw/zinc/65/66/76/573656676.db2.gz NXUSMXDMSMTTMS-UHFFFAOYSA-N 0 2 154.234 1.776 10 0 ADAELN Cc1cc(=O)c(C=O)c(C(F)F)[nH]1 238468693 573682442 /nfs/dbraw/zinc/68/24/42/573682442.db2.gz NEYSYEIHQFFIPV-UHFFFAOYSA-N 0 2 187.145 1.846 10 0 ADAELN CC(C)OCc1[nH+]cc(C(=O)[O-])n1C 257847636 573686362 /nfs/dbraw/zinc/68/63/62/573686362.db2.gz ATXZCFJEVGYUNF-UHFFFAOYSA-N 0 2 198.222 1.043 10 0 ADAELN CCc1c[nH]c([C@@H]2C[C@@H]2C(=O)[O-])[nH+]1 259171657 573697534 /nfs/dbraw/zinc/69/75/34/573697534.db2.gz VHZWQAHLFVWMKR-RQJHMYQMSA-N 0 2 180.207 1.160 10 0 ADAELN CCc1c[nH]c([C@H]2C[C@@H]2C(=O)[O-])[nH+]1 259171648 573697732 /nfs/dbraw/zinc/69/77/32/573697732.db2.gz VHZWQAHLFVWMKR-BQBZGAKWSA-N 0 2 180.207 1.160 10 0 ADAELN CCc1c[nH]c(C2(C(=O)[O-])CCC2)[nH+]1 259166696 573698521 /nfs/dbraw/zinc/69/85/21/573698521.db2.gz UXAABFSWKFLVRW-UHFFFAOYSA-N 0 2 194.234 1.478 10 0 ADAELN O=C([S-])c1ccc2[nH]c[nH+]c2c1 259168216 573699016 /nfs/dbraw/zinc/69/90/16/573699016.db2.gz MDYLJYWFUHCVHR-UHFFFAOYSA-N 0 2 178.216 1.633 10 0 ADAELN Cc1ccc(C2=NC(=O)CO2)cc1 238477404 573706841 /nfs/dbraw/zinc/70/68/41/573706841.db2.gz RNFJYLPVEYFMCK-UHFFFAOYSA-N 0 2 175.187 1.298 10 0 ADAELN CCc1[nH+]cc([C@@H](C)[NH3+])n1CC 108252710 573706852 /nfs/dbraw/zinc/70/68/52/573706852.db2.gz UZKNCENVMHRFOM-SSDOTTSWSA-N 0 2 167.256 1.485 10 0 ADAELN CCc1[nH+]c2c(n1C)CC[C@@H]2C(=O)[O-] 108251731 573707140 /nfs/dbraw/zinc/70/71/40/573707140.db2.gz OWLHLPBCDKPGBW-LURJTMIESA-N 0 2 194.234 1.097 10 0 ADAELN O=C1C=NN(Cc2ccc(O)cc2)C1 258101749 573711561 /nfs/dbraw/zinc/71/15/61/573711561.db2.gz YBRYRNBCKSHLCF-UHFFFAOYSA-N 0 2 190.202 1.343 10 0 ADAELN Cc1cc(C)c([C@H](F)C(=O)[O-])c[nH+]1 108295492 573739342 /nfs/dbraw/zinc/73/93/42/573739342.db2.gz SAYCQASKTIQUCG-QMMMGPOBSA-N 0 2 183.182 1.794 10 0 ADAELN Cc1cc(C)c([C@@H](F)C(=O)[O-])c[nH+]1 108295495 573739411 /nfs/dbraw/zinc/73/94/11/573739411.db2.gz SAYCQASKTIQUCG-MRVPVSSYSA-N 0 2 183.182 1.794 10 0 ADAELN Cc1cc(C)c2[nH+]cc(C(=O)[O-])n2c1 238500481 573744753 /nfs/dbraw/zinc/74/47/53/573744753.db2.gz LALKSVWMITXYGV-UHFFFAOYSA-N 0 2 190.202 1.649 10 0 ADAELN O=C([O-])[C@@H]1C[C@H]1CNc1cccc[nH+]1 258900921 573747818 /nfs/dbraw/zinc/74/78/18/573747818.db2.gz OCLJVORZVDUJBI-JGVFFNPUSA-N 0 2 192.218 1.214 10 0 ADAELN CCCCn1c[nH+]c(CCC(=O)[O-])c1 98123818 573751230 /nfs/dbraw/zinc/75/12/30/573751230.db2.gz YTPVHTAIRGGGAI-UHFFFAOYSA-N 0 2 196.250 1.700 10 0 ADAELN C[NH2+]C[NH2+]CCC(C)(C)C 258911925 573756876 /nfs/dbraw/zinc/75/68/76/573756876.db2.gz PJVXLIDSDJXGCJ-UHFFFAOYSA-N 0 2 144.262 1.189 10 0 ADAELN C[NH2+]C[NH2+]CCc1ccccc1OC 258913369 573757257 /nfs/dbraw/zinc/75/72/57/573757257.db2.gz PMBILZJLACZYGG-UHFFFAOYSA-N 0 2 194.278 1.004 10 0 ADAELN Cc1nn(C(C)(C)C)cc1O 238509652 573768428 /nfs/dbraw/zinc/76/84/28/573768428.db2.gz LEILLCPOMDEXBP-UHFFFAOYSA-N 0 2 154.213 1.652 10 0 ADAELN CC1=NN(C(C)(C)C)CC1=O 238509652 573768431 /nfs/dbraw/zinc/76/84/31/573768431.db2.gz LEILLCPOMDEXBP-UHFFFAOYSA-N 0 2 154.213 1.652 10 0 ADAELN CCc1[nH]c(CC(=O)[O-])[nH+]c1C(C)C 257871298 573769875 /nfs/dbraw/zinc/76/98/75/573769875.db2.gz SZGBSFLPUGPWRG-UHFFFAOYSA-N 0 2 196.250 1.723 10 0 ADAELN CCc1[nH+]c(CC(=O)[O-])[nH]c1C(C)C 257871298 573769880 /nfs/dbraw/zinc/76/98/80/573769880.db2.gz SZGBSFLPUGPWRG-UHFFFAOYSA-N 0 2 196.250 1.723 10 0 ADAELN Cc1c[nH+]c(C(=O)[O-])c2occc12 238511490 573773552 /nfs/dbraw/zinc/77/35/52/573773552.db2.gz XCXKLPCLCXHLQA-UHFFFAOYSA-N 0 2 177.159 1.834 10 0 ADAELN CC(C)Cc1c[nH]c(C=CC(=O)[O-])[nH+]1 259178764 573775314 /nfs/dbraw/zinc/77/53/14/573775314.db2.gz VWNLANLESNCHGM-ONEGZZNKSA-N 0 2 194.234 1.706 10 0 ADAELN C[C@H]1Sc2cc[nH]c2C1=O 238511533 573775516 /nfs/dbraw/zinc/77/55/16/573775516.db2.gz NEJGRTZKFMUOFN-SCSAIBSYSA-N 0 2 153.206 1.692 10 0 ADAELN CC1Sc2cc[nH]c2C1=O 238511533 573775524 /nfs/dbraw/zinc/77/55/24/573775524.db2.gz NEJGRTZKFMUOFN-SCSAIBSYSA-N 0 2 153.206 1.692 10 0 ADAELN Cc1cc2c(O)cc(=O)[nH]c2s1 238503583 573784144 /nfs/dbraw/zinc/78/41/44/573784144.db2.gz HWCMLICJBFMQLX-UHFFFAOYSA-N 0 2 181.216 1.604 10 0 ADAELN CN1C(=O)NC(=O)Nc2ccccc21 238521154 573794983 /nfs/dbraw/zinc/79/49/83/573794983.db2.gz NRQDKLGYUCQJTK-UHFFFAOYSA-N 0 2 191.190 1.378 10 0 ADAELN C=Cc1cc[nH+]c(C(=O)[O-])c1C 209742597 573804255 /nfs/dbraw/zinc/80/42/55/573804255.db2.gz NGDPLFQZOYUWBQ-UHFFFAOYSA-N 0 2 163.176 1.731 10 0 ADAELN Cc1c(O)ccc(S)c1N 238516102 573805360 /nfs/dbraw/zinc/80/53/60/573805360.db2.gz GWKBLKAFZDEYGU-UHFFFAOYSA-N 0 2 155.222 1.572 10 0 ADAELN NOCc1c(F)ccc(Cl)c1O 258133658 573805126 /nfs/dbraw/zinc/80/51/26/573805126.db2.gz RQRRPPHAQMBOFF-UHFFFAOYSA-N 0 2 191.589 1.575 10 0 ADAELN CC(C)=C1C2=CC[C@H]1C(=O)C=C2O 238127235 573806880 /nfs/dbraw/zinc/80/68/80/573806880.db2.gz AHJIOHIRISUUEM-YUMQZZPRSA-N 0 2 176.215 1.667 10 0 ADAELN CSc1[nH+]c(C(=O)[O-])c(C)n1C 258137227 573807393 /nfs/dbraw/zinc/80/73/93/573807393.db2.gz OFDPBEDUQYLVHA-UHFFFAOYSA-N 0 2 186.236 1.149 10 0 ADAELN O=c1c2c([nH]n1C1CC1)CSCC2 257882413 573808301 /nfs/dbraw/zinc/80/83/01/573808301.db2.gz VRSIKYQBTKKPJK-UHFFFAOYSA-N 0 2 196.275 1.713 10 0 ADAELN CCn1c[nH+]c(C(C)(C)C)c1C(=O)[O-] 84259356 573810347 /nfs/dbraw/zinc/81/03/47/573810347.db2.gz PMFGJLOMGIZLOS-UHFFFAOYSA-N 0 2 196.250 1.899 10 0 ADAELN Cn1c[nH+]c(C2CCCC2)c1C(=O)[O-] 84259581 573810520 /nfs/dbraw/zinc/81/05/20/573810520.db2.gz FLYCOGBUZNSZSU-UHFFFAOYSA-N 0 2 194.234 1.776 10 0 ADAELN COC(=O)c1cc(C=O)cc(F)c1O 258138206 573810798 /nfs/dbraw/zinc/81/07/98/573810798.db2.gz QWZUTANJNQUFMR-UHFFFAOYSA-N 0 2 198.149 1.130 10 0 ADAELN Cc1cc(F)cc2[nH]c(=O)c(O)cc12 238530433 573813994 /nfs/dbraw/zinc/81/39/94/573813994.db2.gz FDMQKKHVRCWJGT-UHFFFAOYSA-N 0 2 193.177 1.681 10 0 ADAELN Cn1cc[nH+]c1[C@@H]1[C@H](C(=O)[O-])C1(C)C 238521768 573814189 /nfs/dbraw/zinc/81/41/89/573814189.db2.gz PCGNBQGLTOLCMD-NKWVEPMBSA-N 0 2 194.234 1.244 10 0 ADAELN Cc1[nH]c(C(=O)[O-])[nH+]c1C1CCC1 257884904 573823633 /nfs/dbraw/zinc/82/36/33/573823633.db2.gz MMPZZPZVMKMIOE-UHFFFAOYSA-N 0 2 180.207 1.684 10 0 ADAELN Cc1[nH+]c(C(=O)[O-])[nH]c1C1CCC1 257884904 573823638 /nfs/dbraw/zinc/82/36/38/573823638.db2.gz MMPZZPZVMKMIOE-UHFFFAOYSA-N 0 2 180.207 1.684 10 0 ADAELN CC(=O)c1cc(C)[nH]c1C(=O)O 238130244 573826239 /nfs/dbraw/zinc/82/62/39/573826239.db2.gz IJHWATLSMGHBII-UHFFFAOYSA-N 0 2 167.164 1.224 10 0 ADAELN C[C@@]12CC=C(C1)C(=O)CC2=O 238531958 573836004 /nfs/dbraw/zinc/83/60/04/573836004.db2.gz HVPMJCFFWTUCEG-IMTBSYHQSA-N 0 2 150.177 1.111 10 0 ADAELN Cc1cc([C@H]2OC(=O)NC2=O)c(C)o1 101033002 573837936 /nfs/dbraw/zinc/83/79/36/573837936.db2.gz YCDMEFQZHKVPQJ-SSDOTTSWSA-N 0 2 195.174 1.204 10 0 ADAELN Fc1cccc(Nc2nnns2)c1 238534310 573841746 /nfs/dbraw/zinc/84/17/46/573841746.db2.gz YNRWOJGJLCIIHQ-UHFFFAOYSA-N 0 2 196.210 1.816 10 0 ADAELN C[C@@]1(c2n[nH]c(=S)o2)CCCO1 87230279 573842358 /nfs/dbraw/zinc/84/23/58/573842358.db2.gz WOJSKNKXKNJOGL-ZETCQYMHSA-N 0 2 186.236 1.384 10 0 ADAELN Cc1cccc(S)c1CO 238540475 573866342 /nfs/dbraw/zinc/86/63/42/573866342.db2.gz QHICAGAZESWXSG-UHFFFAOYSA-N 0 2 154.234 1.776 10 0 ADAELN Cc1cc(C)c2c([nH+]1)C[C@H](C(=O)[O-])C2 257889718 573867399 /nfs/dbraw/zinc/86/73/99/573867399.db2.gz WYEDLBMJIMCGHC-MRVPVSSYSA-N 0 2 191.230 1.498 10 0 ADAELN Cn1c(=S)[nH]c2scnc2c1=O 238561448 573890512 /nfs/dbraw/zinc/89/05/12/573890512.db2.gz VVLYHRWALHVASP-UHFFFAOYSA-N 0 2 199.260 1.053 10 0 ADAELN C[C@H]1C(=O)Nc2cc3[nH]nnc3cc21 102206961 573890829 /nfs/dbraw/zinc/89/08/29/573890829.db2.gz XTNWHLJQZNGIJE-SCSAIBSYSA-N 0 2 188.190 1.014 10 0 ADAELN Cc1[nH]c(C[NH+]2CCCCC2)c[nH+]1 144953495 573890854 /nfs/dbraw/zinc/89/08/54/573890854.db2.gz AXFHUDSZHOGISZ-UHFFFAOYSA-N 0 2 179.267 1.704 10 0 ADAELN Cc1nc(NC2CC2)c(C(=O)[O-])c[nH+]1 84453652 573899249 /nfs/dbraw/zinc/89/92/49/573899249.db2.gz BUAWGPWQYZCYPB-UHFFFAOYSA-N 0 2 193.206 1.058 10 0 ADAELN Cc1[nH]c(CC(=O)[O-])[nH+]c1C(C)(C)C 257902861 573901092 /nfs/dbraw/zinc/90/10/92/573901092.db2.gz ZAHCSNMZDJVRHR-UHFFFAOYSA-N 0 2 196.250 1.643 10 0 ADAELN Cc1[nH+]c(CC(=O)[O-])[nH]c1C(C)(C)C 257902861 573901093 /nfs/dbraw/zinc/90/10/93/573901093.db2.gz ZAHCSNMZDJVRHR-UHFFFAOYSA-N 0 2 196.250 1.643 10 0 ADAELN CCc1c[nH]c([C@@H](CC)C(=O)[O-])[nH+]1 259011517 573926530 /nfs/dbraw/zinc/92/65/30/573926530.db2.gz DGMJQMXIEBCNRI-SSDOTTSWSA-N 0 2 182.223 1.550 10 0 ADAELN O=C([O-])C[C@H](c1[nH]cc[nH+]1)C1CCC1 259021605 573938051 /nfs/dbraw/zinc/93/80/51/573938051.db2.gz DBJPUEXENWOSBX-QMMMGPOBSA-N 0 2 194.234 1.768 10 0 ADAELN CC[C@H](C[C@H](C)O)[NH2+]Cc1c[nH+]c[nH]1 716863198 573940664 /nfs/dbraw/zinc/94/06/64/573940664.db2.gz MLLMIAZOQCQGEE-DTWKUNHWSA-N 0 2 197.282 1.049 10 0 ADAELN CC1NC(c2ccccn2)=NC1=O 235836961 573946224 /nfs/dbraw/zinc/94/62/24/573946224.db2.gz JXENAKROGWRIFA-UHFFFAOYSA-N 0 2 175.191 1.486 10 0 ADAELN Cc1nc([C@@H]2CCCO2)[nH]c(=O)c1F 85005193 573946347 /nfs/dbraw/zinc/94/63/47/573946347.db2.gz ROPUVCPQPZDQGU-LURJTMIESA-N 0 2 198.197 1.069 10 0 ADAELN CC1NC(c2cncs2)=NC1=O 235837646 573946617 /nfs/dbraw/zinc/94/66/17/573946617.db2.gz DGEISTXHELQBLN-UHFFFAOYSA-N 0 2 181.220 1.547 10 0 ADAELN Cn1cc[nH+]c1CC1(C(=O)[O-])CCC1 689874858 573946633 /nfs/dbraw/zinc/94/66/33/573946633.db2.gz LPTUFUAKFXXQMD-UHFFFAOYSA-N 0 2 194.234 1.218 10 0 ADAELN CC1NC(C2CC2)=NC1=O 235828839 573946653 /nfs/dbraw/zinc/94/66/53/573946653.db2.gz JNDWNCAYOCNILH-UHFFFAOYSA-N 0 2 138.170 1.301 10 0 ADAELN CC1NC([C@@]2(C)CCCO2)=NC1=O 235833868 573951915 /nfs/dbraw/zinc/95/19/15/573951915.db2.gz KOPOEOPIUGPEQE-SECBINFHSA-N 0 2 182.223 1.449 10 0 ADAELN Cc1nccnc1-c1cc(=O)o[nH]1 235833923 573952123 /nfs/dbraw/zinc/95/21/23/573952123.db2.gz KUIYOBWVCGLZQA-UHFFFAOYSA-N 0 2 177.163 1.146 10 0 ADAELN S=c1nc(CC2CC2)[nH]o1 87583865 573952241 /nfs/dbraw/zinc/95/22/41/573952241.db2.gz KSPRTUMTGKTHDC-UHFFFAOYSA-N 0 2 156.210 1.311 10 0 ADAELN CCCN1CC(=S)C(C)=N1 85018051 573952285 /nfs/dbraw/zinc/95/22/85/573952285.db2.gz QIZWFJVGOLPQBD-UHFFFAOYSA-N 0 2 156.254 1.890 10 0 ADAELN CCCn1cc(S)c(C)n1 85018051 573952292 /nfs/dbraw/zinc/95/22/92/573952292.db2.gz QIZWFJVGOLPQBD-UHFFFAOYSA-N 0 2 156.254 1.890 10 0 ADAELN S=c1nc(-c2cncs2)[nH]o1 87575293 573955726 /nfs/dbraw/zinc/95/57/26/573955726.db2.gz KDBGRQJQGGXSQI-UHFFFAOYSA-N 0 2 185.233 1.482 10 0 ADAELN CCn1[nH]c2c(c1=O)CCSC2 257920974 573963650 /nfs/dbraw/zinc/96/36/50/573963650.db2.gz RNBIAIMWHYYYSB-UHFFFAOYSA-N 0 2 184.264 1.398 10 0 ADAELN CC1=CC(=O)OC1Nc1ccccc1 238219258 573965733 /nfs/dbraw/zinc/96/57/33/573965733.db2.gz PCAAVLYNROOQDP-LLVKDONJSA-N 0 2 189.214 1.928 10 0 ADAELN CC1=CC(=O)O[C@H]1Nc1ccccc1 238219258 573965739 /nfs/dbraw/zinc/96/57/39/573965739.db2.gz PCAAVLYNROOQDP-LLVKDONJSA-N 0 2 189.214 1.928 10 0 ADAELN Cc1ccccc1C(=O)C[S@@](C)=O 81918878 573976794 /nfs/dbraw/zinc/97/67/94/573976794.db2.gz FMSXDEFWPITRHF-ZDUSSCGKSA-N 0 2 196.271 1.556 10 0 ADAELN Cc1ccccc1C(O)=C[S@@](C)=O 81918878 573976796 /nfs/dbraw/zinc/97/67/96/573976796.db2.gz FMSXDEFWPITRHF-ZDUSSCGKSA-N 0 2 196.271 1.556 10 0 ADAELN CC(=O)C=C([O-])c1c[nH+]ccc1C 104452355 573985144 /nfs/dbraw/zinc/98/51/44/573985144.db2.gz VNZPPSSYRZFRRN-UHFFFAOYSA-N 0 2 177.203 1.552 10 0 ADAELN CC(=O)C=C(O)c1cnccc1C 104452355 573985149 /nfs/dbraw/zinc/98/51/49/573985149.db2.gz VNZPPSSYRZFRRN-UHFFFAOYSA-N 0 2 177.203 1.552 10 0 ADAELN Cn1c[nH+]cc1-c1c[nH]cc1C(=O)[O-] 85168023 574001168 /nfs/dbraw/zinc/00/11/68/574001168.db2.gz QIVFRCZZHDJUGA-UHFFFAOYSA-N 0 2 191.190 1.113 10 0 ADAELN CCn1c[nH+]cc1[C@H]1C[C@H]1C(=O)[O-] 85185277 574005468 /nfs/dbraw/zinc/00/54/68/574005468.db2.gz ULTHHMGFVDAVNO-NKWVEPMBSA-N 0 2 180.207 1.091 10 0 ADAELN CCc1[nH+]cn(C)c1C1(C(=O)[O-])CC1 74246558 574007586 /nfs/dbraw/zinc/00/75/86/574007586.db2.gz XCUXSTKBSATQPG-UHFFFAOYSA-N 0 2 194.234 1.099 10 0 ADAELN CC1(C)SC(=S)N[C@]1(C)O 111335072 574008716 /nfs/dbraw/zinc/00/87/16/574008716.db2.gz CFUUJNLSMDIFGY-ZCFIWIBFSA-N 0 2 177.294 1.095 10 0 ADAELN CCn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)[O-] 85185275 574008508 /nfs/dbraw/zinc/00/85/08/574008508.db2.gz ULTHHMGFVDAVNO-RNFRBKRXSA-N 0 2 180.207 1.091 10 0 ADAELN O=C1CC(=O)NC([C@H]2CCCS2)=N1 87700720 574018441 /nfs/dbraw/zinc/01/84/41/574018441.db2.gz NZAVUWWQDJKXMP-RXMQYKEDSA-N 0 2 198.247 1.044 10 0 ADAELN CCSCc1nnc(NN)s1 87694377 574018458 /nfs/dbraw/zinc/01/84/58/574018458.db2.gz KIDKRDZLENJQDL-UHFFFAOYSA-N 0 2 190.297 1.077 10 0 ADAELN C[C@@H]([NH2+]c1ccc(O)cc1)C(=O)[O-] 85231068 574018503 /nfs/dbraw/zinc/01/85/03/574018503.db2.gz FVRDKRIKSPRTLV-ZCFIWIBFSA-N 0 2 181.191 1.277 10 0 ADAELN C[C@H]([NH2+]c1ccc(O)cc1)C(=O)[O-] 85231067 574018789 /nfs/dbraw/zinc/01/87/89/574018789.db2.gz FVRDKRIKSPRTLV-LURJTMIESA-N 0 2 181.191 1.277 10 0 ADAELN Cc1cc(O)ccc1[NH2+][C@@H](C)C(=O)[O-] 85231329 574019024 /nfs/dbraw/zinc/01/90/24/574019024.db2.gz AAOIBUQHXMVVSG-ZETCQYMHSA-N 0 2 195.218 1.586 10 0 ADAELN Nc1cc[nH+]c([C@H]([NH3+])C2CC2)c1 104508421 574019122 /nfs/dbraw/zinc/01/91/22/574019122.db2.gz FSZCGUKGOZVMCH-SECBINFHSA-N 0 2 163.224 1.074 10 0 ADAELN [NH3+]C[C@@H]([NH3+])c1csc(C(F)F)c1 104506795 574020461 /nfs/dbraw/zinc/02/04/61/574020461.db2.gz YOGAPNWLGBPISI-RXMQYKEDSA-N 0 2 192.234 1.644 10 0 ADAELN [NH3+]Cc1nnc([C@@H]2CCCCS2)[nH]1 87716457 574020985 /nfs/dbraw/zinc/02/09/85/574020985.db2.gz FGVMAIAQSNQCEW-LURJTMIESA-N 0 2 198.295 1.222 10 0 ADAELN CC1=NN(CC(F)(F)F)C(=O)C1 143781499 574032767 /nfs/dbraw/zinc/03/27/67/574032767.db2.gz CRDAXJXLLSGXMF-UHFFFAOYSA-N 0 2 180.129 1.157 10 0 ADAELN Nc1cc(S)cc(S)c1 113031087 574044609 /nfs/dbraw/zinc/04/46/09/574044609.db2.gz OFZHCBVUBCMWNQ-UHFFFAOYSA-N 0 2 157.263 1.846 10 0 ADAELN C[C@@H]1C[C@H]1NC(=O)C(F)C(F)(F)F 306386843 629693304 /nfs/dbraw/zinc/69/33/04/629693304.db2.gz KWGSXQUZSPCESK-UOWFLXDJSA-N 0 2 199.147 1.411 10 0 ADAELN C[C@@H]1C[C@H]1NC(=O)[C@@H](F)C(F)(F)F 306386843 629693332 /nfs/dbraw/zinc/69/33/32/629693332.db2.gz KWGSXQUZSPCESK-UOWFLXDJSA-N 0 2 199.147 1.411 10 0 ADAELN C[C@@H]1C[C@H]1NC(=O)C(F)C(F)(F)F 306386845 629695760 /nfs/dbraw/zinc/69/57/60/629695760.db2.gz KWGSXQUZSPCESK-WDCZJNDASA-N 0 2 199.147 1.411 10 0 ADAELN C[C@@H]1C[C@H]1NC(=O)[C@H](F)C(F)(F)F 306386845 629695765 /nfs/dbraw/zinc/69/57/65/629695765.db2.gz KWGSXQUZSPCESK-WDCZJNDASA-N 0 2 199.147 1.411 10 0 ADAELN CC1CN(C(=O)C(F)C(F)(F)F)C1 306980652 629711311 /nfs/dbraw/zinc/71/13/11/629711311.db2.gz FZLUMROKUHVNBI-YFKPBYRVSA-N 0 2 199.147 1.365 10 0 ADAELN CC1CN(C(=O)[C@H](F)C(F)(F)F)C1 306980652 629711321 /nfs/dbraw/zinc/71/13/21/629711321.db2.gz FZLUMROKUHVNBI-YFKPBYRVSA-N 0 2 199.147 1.365 10 0 ADAELN CC1CN(C(=O)C(F)C(F)(F)F)C1 306980650 629713343 /nfs/dbraw/zinc/71/33/43/629713343.db2.gz FZLUMROKUHVNBI-RXMQYKEDSA-N 0 2 199.147 1.365 10 0 ADAELN CC1CN(C(=O)[C@@H](F)C(F)(F)F)C1 306980650 629713378 /nfs/dbraw/zinc/71/33/78/629713378.db2.gz FZLUMROKUHVNBI-RXMQYKEDSA-N 0 2 199.147 1.365 10 0 ADAELN Cc1oc2ccc(N)cc2c1O 149801084 629778483 /nfs/dbraw/zinc/77/84/83/629778483.db2.gz VTJRDOBWVOJKPE-RXMQYKEDSA-N 0 2 163.176 1.232 10 0 ADAELN C[C@@H]1C[C@@H]1NC(=O)C(F)C(F)(F)F 307528364 629780345 /nfs/dbraw/zinc/78/03/45/629780345.db2.gz KWGSXQUZSPCESK-WISUUJSJSA-N 0 2 199.147 1.411 10 0 ADAELN C[C@@H]1C[C@@H]1NC(=O)[C@H](F)C(F)(F)F 307528364 629780357 /nfs/dbraw/zinc/78/03/57/629780357.db2.gz KWGSXQUZSPCESK-WISUUJSJSA-N 0 2 199.147 1.411 10 0 ADAELN Cc1oc2ccc(N)cc2c1O 149801298 629781371 /nfs/dbraw/zinc/78/13/71/629781371.db2.gz VTJRDOBWVOJKPE-YFKPBYRVSA-N 0 2 163.176 1.232 10 0 ADAELN C[C@H](C(=O)[O-])c1cn2c([nH+]1)CCCC2 82387287 629892183 /nfs/dbraw/zinc/89/21/83/629892183.db2.gz ZQWWOYLFDMTLKE-ZETCQYMHSA-N 0 2 194.234 1.408 10 0 ADAELN CN1C(=O)COc2ccc(S)cc21 77295758 523696885 /nfs/dbraw/zinc/69/68/85/523696885.db2.gz RAMKUSANEPOKJL-UHFFFAOYSA-N 0 2 195.243 1.331 10 0 ADAELN CC1=NN(CC2CC2)C(=O)C1 306436761 630111713 /nfs/dbraw/zinc/11/17/13/630111713.db2.gz DQEFRPHPQDGQCX-UHFFFAOYSA-N 0 2 152.197 1.005 10 0 ADAELN CONC(=O)C(C)(C)c1cccs1 307191707 630153435 /nfs/dbraw/zinc/15/34/35/630153435.db2.gz KSFZQRBRPOFGLF-UHFFFAOYSA-N 0 2 199.275 1.703 10 0 ADAELN CN1C(=O)CCc2cc(S)ccc21 62806752 524033158 /nfs/dbraw/zinc/03/31/58/524033158.db2.gz NYCDFHQOYLMAGZ-UHFFFAOYSA-N 0 2 193.271 1.884 10 0 ADAELN CONC(=O)[C@]12CCCC[C@@H]1OCC2 929856153 630774605 /nfs/dbraw/zinc/77/46/05/630774605.db2.gz UIYKIGOCLWHFOE-WPRPVWTQSA-N 0 2 199.250 1.013 10 0 ADAELN CONC(=O)[C@]12CCCC[C@H]1OCC2 929856137 630774854 /nfs/dbraw/zinc/77/48/54/630774854.db2.gz UIYKIGOCLWHFOE-SCZZXKLOSA-N 0 2 199.250 1.013 10 0 ADAELN CONC(=O)[C@@]12CCCC[C@H]1OCC2 929856134 630775517 /nfs/dbraw/zinc/77/55/17/630775517.db2.gz UIYKIGOCLWHFOE-PSASIEDQSA-N 0 2 199.250 1.013 10 0 ADAELN CONC(=O)[C@@]12CCCC[C@@H]1OCC2 929856146 630776121 /nfs/dbraw/zinc/77/61/21/630776121.db2.gz UIYKIGOCLWHFOE-WCBMZHEXSA-N 0 2 199.250 1.013 10 0 ADAELN CC(C)[C@@H](C(=O)[O-])c1c[nH]c[nH+]1 82853568 630845674 /nfs/dbraw/zinc/84/56/74/630845674.db2.gz DXDXPPZCYPVHQY-SSDOTTSWSA-N 0 2 168.196 1.234 10 0 ADAELN Cc1n[nH]c(NC(=O)[C@@H]2CC2(C)C)n1 228663310 630864149 /nfs/dbraw/zinc/86/41/49/630864149.db2.gz BZPWGIABOWPCHF-LURJTMIESA-N 0 2 194.238 1.098 10 0 ADAELN O=C([O-])[C@H]1C[C@H](Nc2cccc[nH+]2)C1 606264472 1224347614 /nfs/dbraw/zinc/34/76/14/1224347614.db2.gz SGOZCQQZMFRCGK-ZKCHVHJHSA-N 0 2 192.218 1.357 10 0 ADAELN O=C([O-])C1CC(Nc2cccc[nH+]2)C1 606264471 1224348045 /nfs/dbraw/zinc/34/80/45/1224348045.db2.gz SGOZCQQZMFRCGK-UHFFFAOYSA-N 0 2 192.218 1.357 10 0 ADAELN CCONC(=O)C1(CF)CCC1 1328581422 1224439668 /nfs/dbraw/zinc/43/96/68/1224439668.db2.gz ORXMRZNVKMGUNZ-UHFFFAOYSA-N 0 2 175.203 1.194 10 0 ADAELN CCC[C@@H](C)Sc1n[nH]c(=O)[nH]1 388481152 538432988 /nfs/dbraw/zinc/43/29/88/538432988.db2.gz UVXYGFZGJNXHIT-RXMQYKEDSA-N 0 2 187.268 1.791 10 0 ADAELN C[NH2+]O[C@@]1(CC(=O)[O-])CCC[C@@H]1C 675054758 538448513 /nfs/dbraw/zinc/44/85/13/538448513.db2.gz PHCBBAHKQZALFZ-IONNQARKSA-N 0 2 187.239 1.171 10 0 ADAELN Cc1[nH]n(C)c(=O)c1-c1cncs1 675054829 538448615 /nfs/dbraw/zinc/44/86/15/538448615.db2.gz USRMAVHMJSUQRA-UHFFFAOYSA-N 0 2 195.247 1.558 10 0 ADAELN C[NH2+]O[C@]1(CC(=O)[O-])CCC[C@@H]1C 675054755 538448658 /nfs/dbraw/zinc/44/86/58/538448658.db2.gz PHCBBAHKQZALFZ-CBAPKCEASA-N 0 2 187.239 1.171 10 0 ADAELN Cc1cc(-c2c(C)[nH]n(C)c2=O)on1 675054993 538448687 /nfs/dbraw/zinc/44/86/87/538448687.db2.gz XKYJEGWDWSNIHO-UHFFFAOYSA-N 0 2 193.206 1.398 10 0 ADAELN O=c1[nH]c(N2CCCCC2)ncc1F 111925636 526378150 /nfs/dbraw/zinc/37/81/50/526378150.db2.gz SFBIMILUVHMTRZ-UHFFFAOYSA-N 0 2 197.213 1.312 10 0 ADAELN