smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCn1ccc2cc(N)ccc21 83137516 537894864 /nfs/dbraw/zinc/89/48/64/537894864.db2.gz ZALZFNRQSOEKKC-UHFFFAOYSA-N 0 0 176.219 1.827 20 10 ADCDRN C[C@H](O)Cn1ccc2cc(N)ccc21 83676758 537904225 /nfs/dbraw/zinc/90/42/25/537904225.db2.gz AYTFKSIZTPZZGH-QMMMGPOBSA-N 0 0 190.246 1.604 20 10 ADCDRN C[C@@H](O)Cn1ccc2cc(N)ccc21 83676760 537904247 /nfs/dbraw/zinc/90/42/47/537904247.db2.gz AYTFKSIZTPZZGH-MRVPVSSYSA-N 0 0 190.246 1.604 20 10 ADCDRN CCOCCN(C)c1ccc(N)cc1 35359025 572021401 /nfs/dbraw/zinc/02/14/01/572021401.db2.gz ZRIGMMFQIAPQQU-UHFFFAOYSA-N 0 0 194.278 1.742 20 10 ADCDRN CC(C)NC(=O)C1=CC(=O)CS1 113234247 574047546 /nfs/dbraw/zinc/04/75/46/574047546.db2.gz DFNGTXWEESIPJG-UHFFFAOYSA-N 0 0 185.248 1.592 20 10 ADCDRN CC[C@@H](C)NC(=O)C1=CC(=O)CS1 113232925 574047671 /nfs/dbraw/zinc/04/76/71/574047671.db2.gz MRSONAWWCGMITB-ZCFIWIBFSA-N 0 0 199.275 1.982 20 10 ADCDRN CCNC(=O)C1=CC(=O)CS1 113234927 574047775 /nfs/dbraw/zinc/04/77/75/574047775.db2.gz XZIDNDLPEDFBMK-UHFFFAOYSA-N 0 0 171.221 1.203 20 10 ADCDRN Oc1cc(O)c(Cl)cc1O 896615 560178927 /nfs/dbraw/zinc/17/89/27/560178927.db2.gz RSJCPOVKDYSWAP-UHFFFAOYSA-N 0 0 160.556 1.457 20 10 in-vitro ADCDRN COCCN(C)c1ccc(OC)cc1 36471760 1169076462 /nfs/dbraw/zinc/07/64/62/1169076462.db2.gz UNKZJWXNCBVLQX-UHFFFAOYSA-N 0 0 195.262 1.778 20 10 ADCDRN OCCCSc1nccs1 40677102 673963859 /nfs/dbraw/zinc/96/38/59/673963859.db2.gz QNJZFCQJBIHASV-UHFFFAOYSA-N 0 0 175.278 1.618 20 10 ADCDRN CC[NH2+]Cc1cc(F)cc(F)c1[O-] 708558978 673993134 /nfs/dbraw/zinc/99/31/34/673993134.db2.gz OAWTWRPAJWBTED-UHFFFAOYSA-N 0 0 187.189 1.780 20 10 ADCDRN [O-]c1c(F)cc(F)cc1C[NH2+]C1CC1 708558299 673993304 /nfs/dbraw/zinc/99/33/04/673993304.db2.gz DVGQVCPPFDHOJO-UHFFFAOYSA-N 0 0 199.200 1.922 20 10 ADCDRN Nc1ccc(NC(=O)[C@@H]2C[C@@H]2F)cc1 1341226085 1170431790 /nfs/dbraw/zinc/43/17/90/1170431790.db2.gz OJAWYVYJCVCVKT-BDAKNGLRSA-N 0 0 194.209 1.565 20 10 ADCDRN Nc1ccc(NC(=O)[C@H]2C[C@H]2F)cc1 1341226086 1170431882 /nfs/dbraw/zinc/43/18/82/1170431882.db2.gz OJAWYVYJCVCVKT-DTWKUNHWSA-N 0 0 194.209 1.565 20 10 ADCDRN Nc1ccc(NC(=O)[C@@H]2C[C@H]2F)cc1 1341226088 1170433394 /nfs/dbraw/zinc/43/33/94/1170433394.db2.gz OJAWYVYJCVCVKT-RKDXNWHRSA-N 0 0 194.209 1.565 20 10 ADCDRN Nc1ccc(NC(=O)[C@H]2C[C@@H]2F)cc1 1341226087 1170433551 /nfs/dbraw/zinc/43/35/51/1170433551.db2.gz OJAWYVYJCVCVKT-IUCAKERBSA-N 0 0 194.209 1.565 20 10 ADCDRN CC[C@@H](F)C(=O)Nc1ccc(N)cc1 1352987103 1170534743 /nfs/dbraw/zinc/53/47/43/1170534743.db2.gz FXBFNQIEKBQNLK-SECBINFHSA-N 0 0 196.225 1.955 20 10 ADCDRN CC[C@H](F)C(=O)Nc1ccc(N)cc1 1352987104 1170535344 /nfs/dbraw/zinc/53/53/44/1170535344.db2.gz FXBFNQIEKBQNLK-VIFPVBQESA-N 0 0 196.225 1.955 20 10 ADCDRN C[C@H]1C[C@H]1C(=O)Nc1ccc(N)cc1 21954086 571675326 /nfs/dbraw/zinc/67/53/26/571675326.db2.gz IAFIJTJUKGSRKY-OIBJUYFYSA-N 0 0 190.246 1.863 20 10 ADCDRN C[C@H]1C[C@@H]1C(=O)Nc1ccc(N)cc1 21954083 571676102 /nfs/dbraw/zinc/67/61/02/571676102.db2.gz IAFIJTJUKGSRKY-XVKPBYJWSA-N 0 0 190.246 1.863 20 10 ADCDRN C[C@@H]1C[C@@H]1C(=O)Nc1ccc(N)cc1 21954081 571676701 /nfs/dbraw/zinc/67/67/01/571676701.db2.gz IAFIJTJUKGSRKY-XCBNKYQSSA-N 0 0 190.246 1.863 20 10 ADCDRN C[C@@H]1C[C@H]1C(=O)Nc1ccc(N)cc1 21954085 571678630 /nfs/dbraw/zinc/67/86/30/571678630.db2.gz IAFIJTJUKGSRKY-GMSGAONNSA-N 0 0 190.246 1.863 20 10 ADCDRN CC[N@H+](CCO)Cc1ccccc1O 84857705 571725002 /nfs/dbraw/zinc/72/50/02/571725002.db2.gz HSIYPHCNLRLFQP-UHFFFAOYSA-N 0 0 195.262 1.206 20 10 ADCDRN Cc1ccc(O)c([C@H]([NH3+])CC(=O)[O-])c1 2586183 571801898 /nfs/dbraw/zinc/80/18/98/571801898.db2.gz ABIMHPOXNOAVDA-MRVPVSSYSA-N 0 0 195.218 1.175 20 10 ADCDRN Cc1cc(C=O)cc(O)c1O 38338381 571844778 /nfs/dbraw/zinc/84/47/78/571844778.db2.gz UQGXJTFCHIBNLQ-UHFFFAOYSA-N 0 0 152.149 1.219 20 10 ADCDRN CCCC(=O)NCc1ccc(N)cc1 32008573 571896178 /nfs/dbraw/zinc/89/61/78/571896178.db2.gz DFXJGVKIIXQUHU-UHFFFAOYSA-N 0 0 192.262 1.685 20 10 ADCDRN CCC(=O)NCCc1ccc(N)cc1 32008580 571898043 /nfs/dbraw/zinc/89/80/43/571898043.db2.gz QPAZMKLZVGJLSO-UHFFFAOYSA-N 0 0 192.262 1.338 20 10 ADCDRN CCc1occc1-c1cc(N)n(C)n1 234301482 571949099 /nfs/dbraw/zinc/94/90/99/571949099.db2.gz YLURVTAHQNZBTA-UHFFFAOYSA-N 0 0 191.234 1.825 20 10 ADCDRN CCC(=O)NCc1ccc(N)cc1 32007185 571962167 /nfs/dbraw/zinc/96/21/67/571962167.db2.gz UWOQKDJAXBPSNO-UHFFFAOYSA-N 0 0 178.235 1.295 20 10 ADCDRN CNC(=O)NCc1cc(C)ccc1O 139818417 571976364 /nfs/dbraw/zinc/97/63/64/571976364.db2.gz KKKAOHUYMYCLBB-UHFFFAOYSA-N 0 0 194.234 1.130 20 10 ADCDRN Oc1ccc2c(c1O)CCCC2 13547736 571987082 /nfs/dbraw/zinc/98/70/82/571987082.db2.gz CNOYQLOSBYLHEK-UHFFFAOYSA-N 0 0 164.204 1.977 20 10 ADCDRN COc1ccc(O)c(O)c1C 14590483 572009510 /nfs/dbraw/zinc/00/95/10/572009510.db2.gz IZNZLIAUTSELEO-UHFFFAOYSA-N 0 0 154.165 1.415 20 10 ADCDRN Cc1ccc(O)c([C@@H](C)[NH2+]CCO)c1 35629013 572030980 /nfs/dbraw/zinc/03/09/80/572030980.db2.gz DJYCCUJOPLWDGC-SECBINFHSA-N 0 0 195.262 1.344 20 10 ADCDRN Cc1ccc(O)c([C@H](C)[NH2+]CCO)c1 35629014 572031296 /nfs/dbraw/zinc/03/12/96/572031296.db2.gz DJYCCUJOPLWDGC-VIFPVBQESA-N 0 0 195.262 1.344 20 10 ADCDRN C[C@H]([NH2+]CC(=O)[O-])c1ccccc1O 36723155 572061523 /nfs/dbraw/zinc/06/15/23/572061523.db2.gz INUWYRRXIJGXAL-ZETCQYMHSA-N 0 0 195.218 1.127 20 10 ADCDRN CC[C@@H](O)CNc1ccccc1OC 37688371 572174887 /nfs/dbraw/zinc/17/48/87/572174887.db2.gz LNTXFXZTDZUBBG-SECBINFHSA-N 0 0 195.262 1.878 20 10 ADCDRN CC[C@H](O)CNc1ccccc1OC 37688370 572175154 /nfs/dbraw/zinc/17/51/54/572175154.db2.gz LNTXFXZTDZUBBG-VIFPVBQESA-N 0 0 195.262 1.878 20 10 ADCDRN COCCCN(C)c1ccc(N)cc1 37753918 572185729 /nfs/dbraw/zinc/18/57/29/572185729.db2.gz AUBNOCPLCLWSPI-UHFFFAOYSA-N 0 0 194.278 1.742 20 10 ADCDRN CCC(=O)N(C)Cc1ccccc1O 70226998 572201685 /nfs/dbraw/zinc/20/16/85/572201685.db2.gz SRZUQPBSXYTYHB-UHFFFAOYSA-N 0 0 193.246 1.761 20 10 ADCDRN CCCNC(=O)Nc1ccc(N)cc1 20256216 572212727 /nfs/dbraw/zinc/21/27/27/572212727.db2.gz UEVMNVYOKWBBJZ-UHFFFAOYSA-N 0 0 193.250 1.800 20 10 ADCDRN O[C@@H](CF)CSc1nccs1 307716453 572780161 /nfs/dbraw/zinc/78/01/61/572780161.db2.gz KOXVUDJBALZBMX-YFKPBYRVSA-N 0 0 193.268 1.566 20 10 ADCDRN CCOc1ccc(O)c(O)c1 71455090 572822804 /nfs/dbraw/zinc/82/28/04/572822804.db2.gz KOIXVEDQCMIOMV-UHFFFAOYSA-N 0 0 154.165 1.497 20 10 ADCDRN CC(=O)C(=O)CSc1ccccn1 308141659 572830549 /nfs/dbraw/zinc/83/05/49/572830549.db2.gz IYAARGKCFDXEOA-UHFFFAOYSA-N 0 0 195.243 1.332 20 10 ADCDRN CCCOc1cccc(O)c1O 115122492 573160730 /nfs/dbraw/zinc/16/07/30/573160730.db2.gz XCASKTQZYDNGCY-UHFFFAOYSA-N 0 0 168.192 1.887 20 10 ADCDRN CC(=O)C(=O)CSc1ccccc1 145636446 573593777 /nfs/dbraw/zinc/59/37/77/573593777.db2.gz NUGAVHQNOWNMJY-UHFFFAOYSA-N 0 0 194.255 1.937 20 10 ADCDRN Oc1ccccc1CNCC(F)F 147414497 582517068 /nfs/dbraw/zinc/51/70/68/582517068.db2.gz JLAJFRICNRRGNB-UHFFFAOYSA-N 0 0 187.189 1.747 20 10 ADCDRN CC(C)CNC(=O)C1=CC(=O)CS1 113235972 582533313 /nfs/dbraw/zinc/53/33/13/582533313.db2.gz JBHPLHUNHRCLNC-UHFFFAOYSA-N 0 0 199.275 1.840 20 10 ADCDRN COCCOc1ccc(N(C)C)cc1 728932390 582542827 /nfs/dbraw/zinc/54/28/27/582542827.db2.gz NRYNQXGPZMNOSI-UHFFFAOYSA-N 0 0 195.262 1.778 20 10 ADCDRN O=[N+]([O-])CCSc1nccs1 901478161 582585660 /nfs/dbraw/zinc/58/56/60/582585660.db2.gz SJGIZBJGMZQFMK-UHFFFAOYSA-N 0 0 190.249 1.512 20 10 ADCDRN COc1ccc(O)c(CNC(C)=O)c1 734016368 582680998 /nfs/dbraw/zinc/68/09/98/582680998.db2.gz MMEYYVAHJJQHIH-UHFFFAOYSA-N 0 0 195.218 1.037 20 10 ADCDRN CCCCNC(=O)C1=CC(=O)CS1 113228649 582692498 /nfs/dbraw/zinc/69/24/98/582692498.db2.gz XVSINPYVUWOVEQ-UHFFFAOYSA-N 0 0 199.275 1.984 20 10 ADCDRN COC1CN(Cc2ccccc2O)C1 839128680 582726648 /nfs/dbraw/zinc/72/66/48/582726648.db2.gz RXNBYOBSQYBQSG-UHFFFAOYSA-N 0 0 193.246 1.223 20 10 ADCDRN Cc1ccc(C(=O)N(C)C)c(O)c1O 751532919 582764177 /nfs/dbraw/zinc/76/41/77/582764177.db2.gz KKPLCYGMSBDPSQ-UHFFFAOYSA-N 0 0 195.218 1.108 20 10 ADCDRN CN(CCF)c1ccc2c(c1)OCO2 756654784 582793468 /nfs/dbraw/zinc/79/34/68/582793468.db2.gz MTIGAMYYFBYDBT-UHFFFAOYSA-N 0 0 197.209 1.821 20 10 ADCDRN CON(C)Cc1ccc(N(C)C)cc1 785637728 582893402 /nfs/dbraw/zinc/89/34/02/582893402.db2.gz SJLBTMCRRIQPKX-UHFFFAOYSA-N 0 0 194.278 1.746 20 10 ADCDRN CC(=O)C(=O)Cn1ccnc1C(C)C 808029869 582957254 /nfs/dbraw/zinc/95/72/54/582957254.db2.gz TWYQMRWMBORLLY-UHFFFAOYSA-N 0 0 194.234 1.165 20 10 ADCDRN CC(=O)C(=O)COc1ccccc1F 808012977 582957510 /nfs/dbraw/zinc/95/75/10/582957510.db2.gz VXJWIQYVVRYCRG-UHFFFAOYSA-N 0 0 196.177 1.363 20 10 ADCDRN CC(C)(C)NC(=O)C1=CC(=O)CS1 113234166 583245912 /nfs/dbraw/zinc/24/59/12/583245912.db2.gz FICXHQNLGVRNMA-UHFFFAOYSA-N 0 0 199.275 1.982 20 10 ADCDRN CC[C@H](C)NC(=O)C1=CC(=O)CS1 113232927 583246294 /nfs/dbraw/zinc/24/62/94/583246294.db2.gz MRSONAWWCGMITB-LURJTMIESA-N 0 0 199.275 1.982 20 10 ADCDRN CCC(=O)NCc1ccc(O)c(O)c1 116902109 583280873 /nfs/dbraw/zinc/28/08/73/583280873.db2.gz KVXSQKDLKXMMDO-UHFFFAOYSA-N 0 0 195.218 1.124 20 10 ADCDRN CC(=O)NCc1cc(C)ccc1O 862761607 583301214 /nfs/dbraw/zinc/30/12/14/583301214.db2.gz USCAIDCKOXXYCF-UHFFFAOYSA-N 0 0 179.219 1.337 20 10 ADCDRN CCC(=O)NCc1cc(C)ccc1O 862761803 583301705 /nfs/dbraw/zinc/30/17/05/583301705.db2.gz YHUMGMSTXBPIJC-UHFFFAOYSA-N 0 0 193.246 1.727 20 10 ADCDRN CCN(C)c1ccc2c(c1)OCO2 203494321 583302879 /nfs/dbraw/zinc/30/28/79/583302879.db2.gz OCWIGVMXGDBYIY-UHFFFAOYSA-N 0 0 179.219 1.871 20 10 ADCDRN CNC(=O)N[C@H](C)c1ccccc1O 864424925 583316869 /nfs/dbraw/zinc/31/68/69/583316869.db2.gz QMGKIYWAGCOIGB-SSDOTTSWSA-N 0 0 194.234 1.382 20 10 ADCDRN CN(C)c1ccc(OCCO)cc1 205067063 583322529 /nfs/dbraw/zinc/32/25/29/583322529.db2.gz JUWMNJRJZSBXSQ-UHFFFAOYSA-N 0 0 181.235 1.124 20 10 ADCDRN CC(C)Nc1ccccc1NCCO 871846402 583356249 /nfs/dbraw/zinc/35/62/49/583356249.db2.gz ZRTXQDYSVOEBCR-UHFFFAOYSA-N 0 0 194.278 1.911 20 10 ADCDRN CC(=O)CN(C)Cc1ccccc1O 878242794 583407500 /nfs/dbraw/zinc/40/75/00/583407500.db2.gz VULONLPNQAPTPZ-UHFFFAOYSA-N 0 0 193.246 1.413 20 10 ADCDRN C[C@@H]1CCN1C(=O)C1=CC(=O)CS1 881480527 583443937 /nfs/dbraw/zinc/44/39/37/583443937.db2.gz WGAODJPXBKIIHT-ZCFIWIBFSA-N 0 0 197.259 1.688 20 10 ADCDRN C[C@H]1CCN1C(=O)C1=CC(=O)CS1 881480526 583444316 /nfs/dbraw/zinc/44/43/16/583444316.db2.gz WGAODJPXBKIIHT-LURJTMIESA-N 0 0 197.259 1.688 20 10 ADCDRN C[C@H]([NH2+]CCO)c1c([O-])cccc1F 886491733 583499005 /nfs/dbraw/zinc/49/90/05/583499005.db2.gz OCYAIWZLYPFUGP-ZETCQYMHSA-N 0 0 199.225 1.174 20 10 ADCDRN C[C@@H]([NH2+]CCO)c1c([O-])cccc1F 886491732 583499312 /nfs/dbraw/zinc/49/93/12/583499312.db2.gz OCYAIWZLYPFUGP-SSDOTTSWSA-N 0 0 199.225 1.174 20 10 ADCDRN CCOC(=O)c1ccc(C)c(O)c1O 222464806 583508562 /nfs/dbraw/zinc/50/85/62/583508562.db2.gz SBXBTBAHCOZULI-UHFFFAOYSA-N 0 0 196.202 1.583 20 10 ADCDRN CC(=O)OCSc1nccs1 307671948 1188808494 /nfs/dbraw/zinc/80/84/94/1188808494.db2.gz VOOOKVDKMOZENB-UHFFFAOYSA-N 0 0 189.261 1.756 20 10 ADCDRN CCOc1ccccc1NC[C@H](C)O 32009278 697618960 /nfs/dbraw/zinc/61/89/60/697618960.db2.gz XMDPYTRNUADZDH-VIFPVBQESA-N 0 0 195.262 1.878 20 10 ADCDRN CCOc1ccccc1NC[C@@H](C)O 32009276 697619028 /nfs/dbraw/zinc/61/90/28/697619028.db2.gz XMDPYTRNUADZDH-SECBINFHSA-N 0 0 195.262 1.878 20 10 ADCDRN CCCC(=O)NCc1ccccc1O 136335099 697647176 /nfs/dbraw/zinc/64/71/76/697647176.db2.gz LURDNGSFEGNGPW-UHFFFAOYSA-N 0 0 193.246 1.809 20 10 ADCDRN CC(C)OC(=O)c1cccc(O)c1O 159968671 697659429 /nfs/dbraw/zinc/65/94/29/697659429.db2.gz WTQHKQWZQBPCLD-UHFFFAOYSA-N 0 0 196.202 1.663 20 10 ADCDRN CCCNC(=O)c1cccc(O)c1O 163266395 697668917 /nfs/dbraw/zinc/66/89/17/697668917.db2.gz VGUJIIOTDDVYRZ-UHFFFAOYSA-N 0 0 195.218 1.238 20 10 ADCDRN CCNC(=S)NCc1cccn1C 231647828 697704428 /nfs/dbraw/zinc/70/44/28/697704428.db2.gz QLROGTRZGCHKRI-UHFFFAOYSA-N 0 0 197.307 1.009 20 10 ADCDRN CC(C)N(C)C(=O)C1=CC(=O)CS1 307320360 697742202 /nfs/dbraw/zinc/74/22/02/697742202.db2.gz OVGKUTKBPGGSBO-UHFFFAOYSA-N 0 0 199.275 1.934 20 10 ADCDRN O=C1C=C(C(=O)OCCF)SC1 379331031 697825265 /nfs/dbraw/zinc/82/52/65/697825265.db2.gz ZJDAMLPZZWAUGV-UHFFFAOYSA-N 0 0 190.195 1.580 20 10 ADCDRN CCN(CC)C(=O)C1=CC(=O)CS1 379380122 697856218 /nfs/dbraw/zinc/85/62/18/697856218.db2.gz BQQXDPXOUZHOHV-UHFFFAOYSA-N 0 0 199.275 1.936 20 10 ADCDRN CCCN(C)C(=O)C1=CC(=O)CS1 379398416 697873440 /nfs/dbraw/zinc/87/34/40/697873440.db2.gz UELODSMCUVMTHR-UHFFFAOYSA-N 0 0 199.275 1.936 20 10 ADCDRN CC(=O)C(=O)CSc1nc(C)co1 388647464 697984671 /nfs/dbraw/zinc/98/46/71/697984671.db2.gz QSZPBOBHVQMVQL-UHFFFAOYSA-N 0 0 199.231 1.233 20 10 ADCDRN C[C@H](O)CCc1ccc(O)c(O)c1 13339751 343034247 /nfs/dbraw/zinc/03/42/47/343034247.db2.gz BCSAQTFHGURJII-ZETCQYMHSA-N 0 0 182.219 1.411 20 10 ADCDRN CC(=O)CCc1ccc(N)cc1 83254962 166244118 /nfs/dbraw/zinc/24/41/18/166244118.db2.gz KLUYMVRPHYGSNH-UHFFFAOYSA-N 0 0 163.220 1.790 20 10 ADCDRN CC(=O)N(C)Cc1ccc(N)cc1 4245356 166251975 /nfs/dbraw/zinc/25/19/75/166251975.db2.gz FXFDCWBVOCHWQN-UHFFFAOYSA-N 0 0 178.235 1.247 20 10 ADCDRN CC(=O)NCc1ccc(N(C)C)cc1 34729640 166275241 /nfs/dbraw/zinc/27/52/41/166275241.db2.gz MDOOLNSLWQAJJN-UHFFFAOYSA-N 0 0 192.262 1.389 20 10 ADCDRN CCN(C)C(=O)Cc1ccc(N)cc1 37078053 167135501 /nfs/dbraw/zinc/13/55/01/167135501.db2.gz FOHYQRYGIDDEEQ-UHFFFAOYSA-N 0 0 192.262 1.290 20 10 ADCDRN CCN(CCO)c1ccc(OC)cc1 33506408 167187642 /nfs/dbraw/zinc/18/76/42/167187642.db2.gz PRZLVBMLJYDCEM-UHFFFAOYSA-N 0 0 195.262 1.514 20 10 ADCDRN CCOC(=O)c1sccc1O 1841396 167377782 /nfs/dbraw/zinc/37/77/82/167377782.db2.gz CPNCRCBYQSHUPQ-UHFFFAOYSA-N 0 0 172.205 1.630 20 10 ADCDRN CCOC1CN(c2ccc(N)cc2)C1 95908497 167383413 /nfs/dbraw/zinc/38/34/13/167383413.db2.gz CPFNBJBMSXOLRW-UHFFFAOYSA-N 0 0 192.262 1.494 20 10 ADCDRN COC(=O)CSc1nccs1 40418594 168094561 /nfs/dbraw/zinc/09/45/61/168094561.db2.gz AOQGIXBGMYSZRE-UHFFFAOYSA-N 0 0 189.261 1.408 20 10 ADCDRN COC(=O)NCCc1ccc(N)cc1 21990923 168102240 /nfs/dbraw/zinc/10/22/40/168102240.db2.gz SUZPKCFKQWHVRR-UHFFFAOYSA-N 0 0 194.234 1.167 20 10 ADCDRN COC(=O)c1ccc(C)c(O)c1O 75575837 168130891 /nfs/dbraw/zinc/13/08/91/168130891.db2.gz QQCVGUYIXFEGOK-UHFFFAOYSA-N 0 0 182.175 1.193 20 10 ADCDRN COCCN(C)c1ccc(N)cc1 20374569 168160796 /nfs/dbraw/zinc/16/07/96/168160796.db2.gz UBMBWYARECKGQJ-UHFFFAOYSA-N 0 0 180.251 1.351 20 10 in-vitro ADCDRN COCCc1ccc(N)cc1 19255060 168175167 /nfs/dbraw/zinc/17/51/67/168175167.db2.gz LGBFKALRQPQBJJ-UHFFFAOYSA-N 0 0 151.209 1.458 20 10 in-vitro ADCDRN COCOCc1ccc(N)cc1 83748372 168178577 /nfs/dbraw/zinc/17/85/77/168178577.db2.gz TUMHEXXBSFFBEN-UHFFFAOYSA-N 0 0 167.208 1.389 20 10 ADCDRN CO[C@H](C)C(=O)Nc1ccc(N)cc1 22162671 168212285 /nfs/dbraw/zinc/21/22/85/168212285.db2.gz BWXQKIBCDRYIFB-SSDOTTSWSA-N 0 0 194.234 1.242 20 10 ADCDRN COc1cc(C)cc(O)c1O 14590488 168229953 /nfs/dbraw/zinc/22/99/53/168229953.db2.gz FALWUVSXNUUXQA-UHFFFAOYSA-N 0 0 154.165 1.415 20 10 ADCDRN COc1cc(CCCO)cc(O)c1O 14818058 168234279 /nfs/dbraw/zinc/23/42/79/168234279.db2.gz KMSAGIQULZSSAN-UHFFFAOYSA-N 0 0 198.218 1.031 20 10 ADCDRN COc1ccc(N(C)C[C@@H](C)O)cc1 49811532 168253646 /nfs/dbraw/zinc/25/36/46/168253646.db2.gz HJSVFEVRZPVBCC-SECBINFHSA-N 0 0 195.262 1.512 20 10 ADCDRN COc1ccc(N(C)CCO)cc1 38614884 168254591 /nfs/dbraw/zinc/25/45/91/168254591.db2.gz MPKJAXONTJGSCI-UHFFFAOYSA-N 0 0 181.235 1.124 20 10 ADCDRN COc1ccc(N(C)CCCO)cc1 49811533 168254677 /nfs/dbraw/zinc/25/46/77/168254677.db2.gz FNPKEHSOHUSUGK-UHFFFAOYSA-N 0 0 195.262 1.514 20 10 ADCDRN COc1ccc(N(C)C[C@H](C)O)cc1 49811531 168254790 /nfs/dbraw/zinc/25/47/90/168254790.db2.gz HJSVFEVRZPVBCC-VIFPVBQESA-N 0 0 195.262 1.512 20 10 ADCDRN COc1ccc(N(C)C)c(C=O)c1 150144576 168255022 /nfs/dbraw/zinc/25/50/22/168255022.db2.gz MEFHTROYVHQUEV-UHFFFAOYSA-N 0 0 179.219 1.574 20 10 ADCDRN C[C@@H]([NH3+])c1ccc(F)cc1[O-] 62744659 168370373 /nfs/dbraw/zinc/37/03/73/168370373.db2.gz UOYQFEYBPZGEAZ-RXMQYKEDSA-N 0 0 155.172 1.551 20 10 ADCDRN C[C@@H]([NH2+]CC(=O)[O-])c1ccccc1O 36723157 168378641 /nfs/dbraw/zinc/37/86/41/168378641.db2.gz INUWYRRXIJGXAL-SSDOTTSWSA-N 0 0 195.218 1.127 20 10 ADCDRN C[C@@H]([NH2+]CCO)c1ccc(F)cc1[O-] 62745587 168381318 /nfs/dbraw/zinc/38/13/18/168381318.db2.gz LDLBXDBVXMYCGL-SSDOTTSWSA-N 0 0 199.225 1.174 20 10 ADCDRN C[C@@H](O)CCc1ccc(O)c(O)c1 13339752 168391732 /nfs/dbraw/zinc/39/17/32/168391732.db2.gz BCSAQTFHGURJII-SSDOTTSWSA-N 0 0 182.219 1.411 20 10 ADCDRN C[C@@H](O)CSc1nccs1 40677104 168395991 /nfs/dbraw/zinc/39/59/91/168395991.db2.gz XIUAUHIORMBMNJ-RXMQYKEDSA-N 0 0 175.278 1.616 20 10 ADCDRN C[C@@H](O)C[NH2+][C@H](C)c1ccccc1O 35602022 168396589 /nfs/dbraw/zinc/39/65/89/168396589.db2.gz LOTUGSRMSBIYDI-RKDXNWHRSA-N 0 0 195.262 1.424 20 10 ADCDRN Cc1[nH]c(=O)cc2cc(O)c(O)cc12 39119741 168697295 /nfs/dbraw/zinc/69/72/95/168697295.db2.gz PHSSRIPWMGJIJI-UHFFFAOYSA-N 0 0 191.186 1.248 20 10 ADCDRN Cc1occc1-c1nn(C)c(N)c1C 34976109 169009035 /nfs/dbraw/zinc/00/90/35/169009035.db2.gz FWFMBFNJTVABPJ-UHFFFAOYSA-N 0 0 191.234 1.879 20 10 ADCDRN Cc1occc1-c1cc(N)n(C)n1 34976152 169009842 /nfs/dbraw/zinc/00/98/42/169009842.db2.gz DKWHWBNLQXFFJO-UHFFFAOYSA-N 0 0 177.207 1.571 20 10 ADCDRN Cc1occc1-c1[nH]nc(N)c1C 36935978 169009960 /nfs/dbraw/zinc/00/99/60/169009960.db2.gz QFBVYACJIWYKOY-UHFFFAOYSA-N 0 0 177.207 1.869 20 10 ADCDRN NC(=O)CCSc1nccs1 42290609 169149756 /nfs/dbraw/zinc/14/97/56/169149756.db2.gz MFQQIVKFOCCHQE-UHFFFAOYSA-N 0 0 188.277 1.111 20 10 ADCDRN [NH3+]Cc1c([O-])cc(F)cc1F 82632316 169219191 /nfs/dbraw/zinc/21/91/91/169219191.db2.gz OMXRWPLHYNFFNF-UHFFFAOYSA-N 0 0 159.135 1.129 20 10 ADCDRN [NH3+][C@H](CC(=O)[O-])c1cc(F)ccc1O 2586176 169264070 /nfs/dbraw/zinc/26/40/70/169264070.db2.gz LLPUMUAWJFTJCA-SSDOTTSWSA-N 0 0 199.181 1.006 20 10 ADCDRN Nc1ccc(CNC(=O)C2CC2)cc1 32008233 169291673 /nfs/dbraw/zinc/29/16/73/169291673.db2.gz HKOSHJZNNPMBLI-UHFFFAOYSA-N 0 0 190.246 1.295 20 10 ADCDRN Nc1ccc(OCF)cc1 91692432 169292826 /nfs/dbraw/zinc/29/28/26/169292826.db2.gz DOMGWJZIKVFCTE-UHFFFAOYSA-N 0 0 141.145 1.575 20 10 ADCDRN Nc1ccc(Nc2cnccn2)cc1 19479744 169293100 /nfs/dbraw/zinc/29/31/00/169293100.db2.gz PRWHXGGZHORVLJ-UHFFFAOYSA-N 0 0 186.218 1.802 20 10 in-vitro ADCDRN Nc1ccccc1NC1CCOCC1 36319177 169298831 /nfs/dbraw/zinc/29/88/31/169298831.db2.gz TUFNKKKFNULMSX-UHFFFAOYSA-N 0 0 192.262 1.860 20 10 ADCDRN c1cc2c(cc1N1CCC1)OCO2 91301913 169473379 /nfs/dbraw/zinc/47/33/79/169473379.db2.gz YWAHMXSIBPASGL-UHFFFAOYSA-N 0 0 177.203 1.625 20 10 ADCDRN CO[C@@H](C)C(=O)Nc1ccc(N)cc1 22162667 171042165 /nfs/dbraw/zinc/04/21/65/171042165.db2.gz BWXQKIBCDRYIFB-ZETCQYMHSA-N 0 0 194.234 1.242 20 10 ADCDRN COc1ccccc1NC[C@@H](C)O 32007536 171049262 /nfs/dbraw/zinc/04/92/62/171049262.db2.gz ZFTPSBLGEBTDSP-MRVPVSSYSA-N 0 0 181.235 1.488 20 10 ADCDRN COc1ccccc1NC[C@H](C)O 32007538 171049271 /nfs/dbraw/zinc/04/92/71/171049271.db2.gz ZFTPSBLGEBTDSP-QMMMGPOBSA-N 0 0 181.235 1.488 20 10 ADCDRN CC(C)C(=O)N(C)c1ccc(N)cc1 34939063 171057445 /nfs/dbraw/zinc/05/74/45/171057445.db2.gz HZXHRTLROOYGMC-UHFFFAOYSA-N 0 0 192.262 1.888 20 10 ADCDRN OCCSc1nccs1 35083109 171057884 /nfs/dbraw/zinc/05/78/84/171057884.db2.gz HPQNJCRTBQJJPT-UHFFFAOYSA-N 0 0 161.251 1.228 20 10 ADCDRN [NH3+][C@H](CF)c1ccc(O)cc1O 238685187 344819023 /nfs/dbraw/zinc/81/90/23/344819023.db2.gz ASBJLAUHPDYDBM-SSDOTTSWSA-N 0 0 171.171 1.067 20 10 ADCDRN [NH3+][C@H](CF)c1cc(O)ccc1O 238684431 344819041 /nfs/dbraw/zinc/81/90/41/344819041.db2.gz KIUSDNJTSLMCDY-SSDOTTSWSA-N 0 0 171.171 1.067 20 10 ADCDRN CCC(=O)N1Cc2cccc(O)c2C1 536954632 325670476 /nfs/dbraw/zinc/67/04/76/325670476.db2.gz OQEODSLINPTXNF-UHFFFAOYSA-N 0 0 191.230 1.644 20 10 ADCDRN Cc1cc(C)c(O)c(O)c1 31622784 343093825 /nfs/dbraw/zinc/09/38/25/343093825.db2.gz YGLVLWAMIJMBPF-UHFFFAOYSA-N 0 0 138.166 1.715 20 10 ADCDRN CCC(=O)NCc1ccccc1O 39136836 343204399 /nfs/dbraw/zinc/20/43/99/343204399.db2.gz GINPCYBPPANOFO-UHFFFAOYSA-N 0 0 179.219 1.418 20 10 ADCDRN C[C@H](Sc1nccs1)C(N)=O 58519090 343340255 /nfs/dbraw/zinc/34/02/55/343340255.db2.gz VUTYCEDGYDQNMM-BYPYZUCNSA-N 0 0 188.277 1.109 20 10 ADCDRN C[C@@H](Sc1nccs1)C(N)=O 58519093 343340258 /nfs/dbraw/zinc/34/02/58/343340258.db2.gz VUTYCEDGYDQNMM-SCSAIBSYSA-N 0 0 188.277 1.109 20 10 ADCDRN C[C@H]([NH2+]CCO)c1ccc(F)cc1[O-] 62745586 343378965 /nfs/dbraw/zinc/37/89/65/343378965.db2.gz LDLBXDBVXMYCGL-ZETCQYMHSA-N 0 0 199.225 1.174 20 10 ADCDRN Cc1c(O)c(O)c(O)c2c1COC2 90375675 343675084 /nfs/dbraw/zinc/67/50/84/343675084.db2.gz VPYMCXHMAIDUNK-UHFFFAOYSA-N 0 0 182.175 1.142 20 10 ADCDRN CC(C)OC(=O)c1ccc(O)c(O)c1 95590818 343684446 /nfs/dbraw/zinc/68/44/46/343684446.db2.gz LGFUKKJQWVKLJZ-UHFFFAOYSA-N 0 0 196.202 1.663 20 10 in-vitro ADCDRN Cc1ccc2c(c1)C(=O)CC2=O 135781766 343967696 /nfs/dbraw/zinc/96/76/96/343967696.db2.gz OOGJCWRSXJSCJR-UHFFFAOYSA-N 0 0 160.172 1.764 20 10 ADCDRN CCNC(=O)NCc1ccccc1O 136335425 343979682 /nfs/dbraw/zinc/97/96/82/343979682.db2.gz DBNPTOGZXHXCJW-UHFFFAOYSA-N 0 0 194.234 1.211 20 10 ADCDRN CC(=O)N1Cc2cccc(O)c2C1 142051986 344009691 /nfs/dbraw/zinc/00/96/91/344009691.db2.gz VRHOTFVLQSCFLA-UHFFFAOYSA-N 0 0 177.203 1.254 20 10 ADCDRN CC(C)NC(=O)c1cccc(O)c1O 159727184 344151340 /nfs/dbraw/zinc/15/13/40/344151340.db2.gz REUCDYTVOWMAEC-UHFFFAOYSA-N 0 0 195.218 1.236 20 10 ADCDRN C[C@@H](CO)Sc1nccs1 160955996 344181610 /nfs/dbraw/zinc/18/16/10/344181610.db2.gz YVJVAMVUNSHJOH-YFKPBYRVSA-N 0 0 175.278 1.616 20 10 ADCDRN C[C@H](CO)Sc1nccs1 160956116 344181721 /nfs/dbraw/zinc/18/17/21/344181721.db2.gz YVJVAMVUNSHJOH-RXMQYKEDSA-N 0 0 175.278 1.616 20 10 ADCDRN Nc1ccc(N2CC3(COC3)C2)cc1 224829259 344473471 /nfs/dbraw/zinc/47/34/71/344473471.db2.gz WLUOCPFXVYOGEH-UHFFFAOYSA-N 0 0 190.246 1.105 20 10 ADCDRN [NH3+][C@H](CF)c1cc(F)ccc1O 238684220 344819076 /nfs/dbraw/zinc/81/90/76/344819076.db2.gz BDHAIDRCEDTQJH-SSDOTTSWSA-N 0 0 173.162 1.501 20 10 ADCDRN CC1(NC(=O)C2=CC(=O)CS2)CC1 306220449 345113040 /nfs/dbraw/zinc/11/30/40/345113040.db2.gz OKFDERFRPPTIRP-UHFFFAOYSA-N 0 0 197.259 1.736 20 10 ADCDRN CN(C)C(=O)C1=CC(=O)CS1 306467648 345328547 /nfs/dbraw/zinc/32/85/47/345328547.db2.gz RCHLBQQJESSKFH-UHFFFAOYSA-N 0 0 171.221 1.156 20 10 ADCDRN O=C1C=C(C(=O)N2CCC2)SC1 306882506 345679044 /nfs/dbraw/zinc/67/90/44/345679044.db2.gz NNZCSVPCZFCYQD-UHFFFAOYSA-N 0 0 183.232 1.300 20 10 ADCDRN O=C1C=C(C(=O)NC2CC2)SC1 306932107 345705330 /nfs/dbraw/zinc/70/53/30/345705330.db2.gz CKUIOMWLXFCSDG-UHFFFAOYSA-N 0 0 183.232 1.346 20 10 ADCDRN CCN(C)C(=O)C1=CC(=O)CS1 307171790 345864153 /nfs/dbraw/zinc/86/41/53/345864153.db2.gz BLAWPNUZLCPDGI-UHFFFAOYSA-N 0 0 185.248 1.546 20 10 ADCDRN O=C1C=C(C(=O)N2CCCC2)SC1 307582006 346127357 /nfs/dbraw/zinc/12/73/57/346127357.db2.gz TUWVEMKRPWDPPU-UHFFFAOYSA-N 0 0 197.259 1.690 20 10 ADCDRN O=C1C=C(C(=O)NC2CCC2)SC1 307726955 346205679 /nfs/dbraw/zinc/20/56/79/346205679.db2.gz CSHINJDGXUPDEZ-UHFFFAOYSA-N 0 0 197.259 1.736 20 10 ADCDRN Nc1ccc(CN2CC(F)(F)C2)cc1 584592917 346719545 /nfs/dbraw/zinc/71/95/45/346719545.db2.gz DKLNKRMXLKIZFS-UHFFFAOYSA-N 0 0 198.216 1.720 20 10 ADCDRN Oc1cc(O)c2ccccc2c1O 5935020 351348440 /nfs/dbraw/zinc/34/84/40/351348440.db2.gz ZRJPJJSLXARURS-UHFFFAOYSA-N 0 0 176.171 1.957 20 10 ADCDRN CC(C)C(=O)NCc1ccc(N)cc1 32008575 351425258 /nfs/dbraw/zinc/42/52/58/351425258.db2.gz VKUMDWJWCMSVMW-UHFFFAOYSA-N 0 0 192.262 1.541 20 10 ADCDRN COc1ccn(-c2ccc(N)cc2)n1 536953049 352191439 /nfs/dbraw/zinc/19/14/39/352191439.db2.gz HHMORFGETWXUCO-UHFFFAOYSA-N 0 0 189.218 1.463 20 10 ADCDRN COc1ccc(N(C)CCO)cc1F 259182242 573755717 /nfs/dbraw/zinc/75/57/17/573755717.db2.gz ZJBIYVQZKALNMP-UHFFFAOYSA-N 0 0 199.225 1.263 20 10 ADCDRN CC(C)(F)C(=O)Nc1ccc(N)cc1 306914710 629680821 /nfs/dbraw/zinc/68/08/21/629680821.db2.gz SDLRQMAWJNNUAI-UHFFFAOYSA-N 0 0 196.225 1.955 20 10 ADCDRN COCCSc1nccs1 306230223 630089431 /nfs/dbraw/zinc/08/94/31/630089431.db2.gz KKSGWHFOHDMSGA-UHFFFAOYSA-N 0 0 175.278 1.882 20 10 ADCDRN CCCNC(=O)C1=CC(=O)CS1 306435813 630111471 /nfs/dbraw/zinc/11/14/71/630111471.db2.gz LKHQAKQCLYHFCB-UHFFFAOYSA-N 0 0 185.248 1.594 20 10 ADCDRN O=C1C=C(C(=O)NCC2CC2)SC1 306638668 630125304 /nfs/dbraw/zinc/12/53/04/630125304.db2.gz GTDWLGVVOZPYSP-UHFFFAOYSA-N 0 0 197.259 1.594 20 10 ADCDRN O=C1C=C(C(=O)NCCF)SC1 306860641 630134297 /nfs/dbraw/zinc/13/42/97/630134297.db2.gz DSYXHKHCLFVJSF-UHFFFAOYSA-N 0 0 189.211 1.153 20 10 ADCDRN CNC(=O)N(C)Cc1ccccc1O 307115760 630149530 /nfs/dbraw/zinc/14/95/30/630149530.db2.gz OCNOYYYAAUBYSL-UHFFFAOYSA-N 0 0 194.234 1.163 20 10 ADCDRN CCONC(=O)C1=CC(=O)CS1 307499531 630170344 /nfs/dbraw/zinc/17/03/44/630170344.db2.gz TXWIJKYDKVVEQF-UHFFFAOYSA-N 0 0 187.220 1.135 20 10 ADCDRN c1csc(SCc2cn[nH]n2)n1 307748477 630191025 /nfs/dbraw/zinc/19/10/25/630191025.db2.gz BXRKAVWYIMYWRI-UHFFFAOYSA-N 0 0 198.276 1.554 20 10 ADCDRN c1csc(SC2COC2)n1 307751906 630192127 /nfs/dbraw/zinc/19/21/27/630192127.db2.gz PROIUCNRCCRKNH-UHFFFAOYSA-N 0 0 173.262 1.634 20 10 ADCDRN CON(C)C(=O)C1=CC(=O)CS1 307752965 630192242 /nfs/dbraw/zinc/19/22/42/630192242.db2.gz UHKCZVJSTIOMDS-UHFFFAOYSA-N 0 0 187.220 1.087 20 10 ADCDRN CCN(C)C(=O)c1cccc(O)c1O 163269320 630249058 /nfs/dbraw/zinc/24/90/58/630249058.db2.gz GVKFEFNECBNCKM-UHFFFAOYSA-N 0 0 195.218 1.190 20 10 ADCDRN COc1cccc(CNC(C)=O)c1O 729859898 630387881 /nfs/dbraw/zinc/38/78/81/630387881.db2.gz WHKOPRJJIJGCKY-UHFFFAOYSA-N 0 0 195.218 1.037 20 10 ADCDRN C[C@H](O)CSc1nccs1 40677103 630505706 /nfs/dbraw/zinc/50/57/06/630505706.db2.gz XIUAUHIORMBMNJ-YFKPBYRVSA-N 0 0 175.278 1.616 20 10 ADCDRN CCC(=O)NCc1ccc(O)cc1O 910957183 630805576 /nfs/dbraw/zinc/80/55/76/630805576.db2.gz LTEPWVGHEYAMRF-UHFFFAOYSA-N 0 0 195.218 1.124 20 10 ADCDRN CN(C)c1ccc(OCCCO)cc1 33609192 630806287 /nfs/dbraw/zinc/80/62/87/630806287.db2.gz YCHMEDYYCJZHFH-UHFFFAOYSA-N 0 0 195.262 1.514 20 10 ADCDRN CCOc1ccc(N(C)CCO)cc1 49811534 630834475 /nfs/dbraw/zinc/83/44/75/630834475.db2.gz ATSUHIHPXSCFJB-UHFFFAOYSA-N 0 0 195.262 1.514 20 10 ADCDRN CC(C)C(=O)NCc1ccccc1O 82275750 630838961 /nfs/dbraw/zinc/83/89/61/630838961.db2.gz JWHOLNJZRKTPBF-UHFFFAOYSA-N 0 0 193.246 1.664 20 10 ADCDRN C/C=C/C(=O)NCc1ccccc1O 82275372 630840004 /nfs/dbraw/zinc/84/00/04/630840004.db2.gz WJEQDHKLEPOBHY-GORDUTHDSA-N 0 0 191.230 1.585 20 10 ADCDRN O=C(NCc1ccccc1O)C1CC1 82275617 630840801 /nfs/dbraw/zinc/84/08/01/630840801.db2.gz JUDSQLMDEZRZTH-UHFFFAOYSA-N 0 0 191.230 1.418 20 10 ADCDRN Nc1ccc(NC(=O)CCCF)cc1 851633936 630979464 /nfs/dbraw/zinc/97/94/64/630979464.db2.gz YSBLZWADTQUELY-UHFFFAOYSA-N 0 0 196.225 1.957 20 10 ADCDRN COCSc1nccs1 306175563 631167939 /nfs/dbraw/zinc/16/79/39/631167939.db2.gz IUWDLKONILWXDA-UHFFFAOYSA-N 0 0 161.251 1.839 20 10 ADCDRN COc1ccc2c(c1)NC(=O)CN2C 125074214 525550597 /nfs/dbraw/zinc/55/05/97/525550597.db2.gz UBEWVYNABFEBAE-UHFFFAOYSA-N 0 0 192.218 1.084 20 10 ADCDRN CN(C(=O)C1=CC(=O)CS1)C1CC1 307681264 1224290051 /nfs/dbraw/zinc/29/00/51/1224290051.db2.gz PQEANFTZRDCXNH-UHFFFAOYSA-N 0 0 197.259 1.688 20 10 ADCDRN