smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000013553017 518660799 /nfs/dbraw/zinc/66/07/99/518660799.db2.gz KTKVWVBVTHLIFG-UHFFFAOYSA-N -1 1 370.390 1.917 50 10 FDCAMM COc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000000658772 518216532 /nfs/dbraw/zinc/21/65/32/518216532.db2.gz HUXBQBTYOJEJNA-RMKNXTFCSA-N -1 1 355.213 1.714 50 10 FDCAMM CCN(CC)c1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2)cc1 ZINC000101763608 525252150 /nfs/dbraw/zinc/25/21/50/525252150.db2.gz JCSIQULGDGQIDD-ZDUSSCGKSA-N -1 1 357.414 1.064 50 10 FDCAMM COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000002319537 204033595 /nfs/dbraw/zinc/03/35/95/204033595.db2.gz AWXFAHGKEJTZSI-NTEUORMPSA-N -1 1 368.345 1.620 50 10 FDCAMM CC[C@H](C)N1C(=O)C(=CNc2cccc(C(=O)OC)c2)C(=O)[N-]C1=S ZINC000006243269 204242526 /nfs/dbraw/zinc/24/25/26/204242526.db2.gz XSYFVDLKXFOQGV-YWEFTTLKSA-N -1 1 361.423 1.811 50 10 FDCAMM COC(=O)c1cccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)c1 ZINC000001173839 518228669 /nfs/dbraw/zinc/22/86/69/518228669.db2.gz VDULKWBJAXTWAA-UHFFFAOYSA-N -1 1 356.359 1.648 50 10 FDCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1Br ZINC000017149784 518777799 /nfs/dbraw/zinc/77/77/99/518777799.db2.gz WPZQPCMMWUBULA-UHFFFAOYSA-N -1 1 371.172 1.184 50 10 FDCAMM CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)cc1 ZINC000002393093 204037815 /nfs/dbraw/zinc/03/78/15/204037815.db2.gz JSARKEJQBKWTHK-UKTHLTGXSA-N -1 1 359.407 1.565 50 10 FDCAMM CCOC(=O)c1cc(CC)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000013136569 518651038 /nfs/dbraw/zinc/65/10/38/518651038.db2.gz MRAINDNXXUSXSU-UHFFFAOYSA-N -1 1 353.425 1.314 50 10 FDCAMM CCOc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000001045467 518224894 /nfs/dbraw/zinc/22/48/94/518224894.db2.gz QBABAVANMXMNAK-UHFFFAOYSA-N -1 1 355.213 1.762 50 10 FDCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000005624750 204218172 /nfs/dbraw/zinc/21/81/72/204218172.db2.gz YAUIFUICTGCVFB-YEQVNJDRSA-N -1 1 363.483 1.773 50 10 FDCAMM COC(=O)c1cc2c(Br)c(OC)c(O)c(=O)c-2c([O-])c(O)c1 ZINC000004784720 204163551 /nfs/dbraw/zinc/16/35/51/204163551.db2.gz QQGZULZSKKXXMQ-UHFFFAOYSA-N -1 1 371.139 1.875 50 10 FDCAMM COC(=O)c1cc2c(Br)c(OC)c(O)c([O-])c2c(=O)c(O)c1 ZINC000004784720 204163553 /nfs/dbraw/zinc/16/35/53/204163553.db2.gz QQGZULZSKKXXMQ-UHFFFAOYSA-N -1 1 371.139 1.875 50 10 FDCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OC ZINC000004814901 204165313 /nfs/dbraw/zinc/16/53/13/204165313.db2.gz YSBJNQHPGKTUSK-UHFFFAOYSA-N -1 1 371.212 1.381 50 10 FDCAMM CCCCN1C(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)[N-]C1=S ZINC000101063623 222260415 /nfs/dbraw/zinc/26/04/15/222260415.db2.gz LPCPLSVLGAYGMA-FMIVXFBMSA-N -1 1 361.423 1.432 50 10 FDCAMM COC(=O)Cn1c(C)c(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000000627735 518216787 /nfs/dbraw/zinc/21/67/87/518216787.db2.gz KXGBJDDOMBDZEL-UHFFFAOYSA-N -1 1 357.391 1.037 50 10 FDCAMM CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C\NC(=S)c1ccncc1 ZINC000102300152 525280817 /nfs/dbraw/zinc/28/08/17/525280817.db2.gz XPRZMLVTOOWXSW-UVTDQMKNSA-N -1 1 366.402 1.995 50 10 FDCAMM O=C1[N-]C(=S)NC(=O)C1=CC=Cc1coc2ccc(Cl)cc2c1=O ZINC000002215779 209395427 /nfs/dbraw/zinc/39/54/27/209395427.db2.gz WAOOFCOVWWPDGX-OWOJBTEDSA-N -1 1 360.778 1.917 50 10 FDCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NC[C@H](O)c1ccccc1 ZINC000012887258 518639927 /nfs/dbraw/zinc/63/99/27/518639927.db2.gz PLWHDLVWJGTZNM-INIZCTEOSA-N -1 1 369.373 1.905 50 10 biogenic FDCAMM COc1cc(OC)c([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000033333062 519587800 /nfs/dbraw/zinc/58/78/00/519587800.db2.gz OTEJAPJLPDKAQT-YWEYNIOJSA-N -1 1 351.340 1.709 50 10 FDCAMM CC(=O)Nc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=S)NC3=O)sc2c1 ZINC000040476899 208254731 /nfs/dbraw/zinc/25/47/31/208254731.db2.gz CMCTWCKLHHADKE-UHFFFAOYSA-N -1 1 361.408 1.081 50 10 FDCAMM CC(=O)Nc1ccc2[nH]c(=N/C=C3/C(=O)[N-]C(=S)NC3=O)sc2c1 ZINC000040476899 208254735 /nfs/dbraw/zinc/25/47/35/208254735.db2.gz CMCTWCKLHHADKE-UHFFFAOYSA-N -1 1 361.408 1.081 50 10 FDCAMM CC(=O)Nc1ccc2[nH]c(=N/C=C3\C(=O)[N-]C(=S)NC3=O)sc2c1 ZINC000040476899 208254741 /nfs/dbraw/zinc/25/47/41/208254741.db2.gz CMCTWCKLHHADKE-UHFFFAOYSA-N -1 1 361.408 1.081 50 10 FDCAMM COc1c(Br)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O ZINC000001136362 219378126 /nfs/dbraw/zinc/37/81/26/219378126.db2.gz ZKFUQMTWOMLNLQ-UHFFFAOYSA-N -1 1 359.563 1.861 50 10 FDCAMM COc1c(Br)cc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O ZINC000001136362 219378127 /nfs/dbraw/zinc/37/81/27/219378127.db2.gz ZKFUQMTWOMLNLQ-UHFFFAOYSA-N -1 1 359.563 1.861 50 10 FDCAMM COCCNc1nc2ccccn2c(=O)c1C=C1SC(=S)[N-]C1=O ZINC000013427402 518658193 /nfs/dbraw/zinc/65/81/93/518658193.db2.gz YCDBPCXJMIBSNP-NTMALXAHSA-N -1 1 362.436 1.242 50 10 FDCAMM CC[C@H](C)N1C(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)[N-]C1=S ZINC000101072905 525217063 /nfs/dbraw/zinc/21/70/63/525217063.db2.gz BOFSNAZDXTZQEZ-MJWAUXSNSA-N -1 1 361.423 1.431 50 10 FDCAMM O=C1[N-]C(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000005626260 207108996 /nfs/dbraw/zinc/10/89/96/207108996.db2.gz MCSJCHPSKQQBNA-FYQHACEVSA-N -1 1 363.414 1.222 50 10 FDCAMM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)cc1 ZINC000001203954 518229670 /nfs/dbraw/zinc/22/96/70/518229670.db2.gz YTEFTAHWJNEOFP-UHFFFAOYSA-N -1 1 356.359 1.648 50 10 FDCAMM COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)[O-] ZINC000002814456 518250868 /nfs/dbraw/zinc/25/08/68/518250868.db2.gz JILNJELCYYKXTA-GXDHUFHOSA-N -1 1 368.345 1.620 50 10 FDCAMM O=C([O-])COc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O ZINC000020166246 518844693 /nfs/dbraw/zinc/84/46/93/518844693.db2.gz KTMFVRUUDZMGQQ-UHFFFAOYSA-N -1 1 369.127 1.502 50 10 FDCAMM O=C(Oc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1)c1cccs1 ZINC000001088513 219367177 /nfs/dbraw/zinc/36/71/77/219367177.db2.gz NOCHXDJRBHJVRJ-UHFFFAOYSA-N -1 1 358.400 1.882 50 10 FDCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@@H](CO)c1ccccc1 ZINC000036569594 210850073 /nfs/dbraw/zinc/85/00/73/210850073.db2.gz VNUWQRHXXCVKAY-HNNXBMFYSA-N -1 1 369.373 1.905 50 10 FDCAMM CC[C@@H](C)N1C(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)[N-]C1=S ZINC000101072903 222261197 /nfs/dbraw/zinc/26/11/97/222261197.db2.gz BOFSNAZDXTZQEZ-ZDIKFAODSA-N -1 1 361.423 1.431 50 10 FDCAMM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)NC1=O)CCC2 ZINC000013138831 211027008 /nfs/dbraw/zinc/02/70/08/211027008.db2.gz YKJJXRWSKIFQNG-UHFFFAOYSA-N -1 1 365.436 1.240 50 10 FDCAMM CCN(CC)c1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2)cc1 ZINC000101763612 222283611 /nfs/dbraw/zinc/28/36/11/222283611.db2.gz JCSIQULGDGQIDD-CYBMUJFWSA-N -1 1 357.414 1.064 50 10 FDCAMM CC[C@H](C)N1C(=O)C(=CNc2ccc(NC(C)=O)cc2)C(=O)[N-]C1=S ZINC000006243266 518365540 /nfs/dbraw/zinc/36/55/40/518365540.db2.gz RWZQKSZSMNFZLL-RSYJBZMQSA-N -1 1 360.439 1.983 50 10 FDCAMM CCOC(=O)c1ccc(NN=Nc2nc3c([O-])n(C)c(=O)n(C)c-3n2)cc1 ZINC000009057745 518496210 /nfs/dbraw/zinc/49/62/10/518496210.db2.gz OPJCAJNRFOMZEA-UHFFFAOYSA-N -1 1 371.357 1.248 50 10 FDCAMM CCOC(=O)c1ccc(NN=Nc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)cc1 ZINC000009057745 518496215 /nfs/dbraw/zinc/49/62/15/518496215.db2.gz OPJCAJNRFOMZEA-UHFFFAOYSA-N -1 1 371.357 1.248 50 10 FDCAMM CCOC(=O)c1cnc(N2CCN(c3ccc(OC)cc3)CC2)[n-]c1=O ZINC000009096610 518496714 /nfs/dbraw/zinc/49/67/14/518496714.db2.gz VAVIZGZJJBDZER-UHFFFAOYSA-N -1 1 358.398 1.282 50 10 FDCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004620868 136151802 /nfs/dbraw/zinc/15/18/02/136151802.db2.gz CCTFZZMHQMBHQC-UHFFFAOYSA-N -1 1 362.367 1.186 50 10 FDCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004620868 136151803 /nfs/dbraw/zinc/15/18/03/136151803.db2.gz CCTFZZMHQMBHQC-UHFFFAOYSA-N -1 1 362.367 1.186 50 10 FDCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004620868 136151804 /nfs/dbraw/zinc/15/18/04/136151804.db2.gz CCTFZZMHQMBHQC-UHFFFAOYSA-N -1 1 362.367 1.186 50 10 FDCAMM O=C(c1cc2ccccc2c(CN2CCOCC2)c1[O-])N1CCOCC1 ZINC000023995246 211399082 /nfs/dbraw/zinc/39/90/82/211399082.db2.gz KMZWPGJFGIIUCQ-UHFFFAOYSA-N -1 1 356.422 1.850 50 10 FDCAMM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000015938864 211151026 /nfs/dbraw/zinc/15/10/26/211151026.db2.gz AXZMYXVZGXLQOY-GHXNOFRVSA-N -1 1 355.306 1.770 50 10 FDCAMM CC(=O)Oc1ccc2occ(/C=C3\C(=O)[N-]C(=S)NC3=O)c(=O)c2c1 ZINC000002594839 518244564 /nfs/dbraw/zinc/24/45/64/518244564.db2.gz ZZDYHMCGWROOJK-UHFFFAOYSA-N -1 1 358.331 1.473 50 10 FDCAMM CC(=O)Oc1ccc2occ(/C=C3/C(=O)[N-]C(=S)NC3=O)c(=O)c2c1 ZINC000002594839 518244571 /nfs/dbraw/zinc/24/45/71/518244571.db2.gz ZZDYHMCGWROOJK-UHFFFAOYSA-N -1 1 358.331 1.473 50 10 FDCAMM CC(=O)Oc1ccc2occ(C=C3C(=O)[N-]C(=S)NC3=O)c(=O)c2c1 ZINC000002594839 518244574 /nfs/dbraw/zinc/24/45/74/518244574.db2.gz ZZDYHMCGWROOJK-UHFFFAOYSA-N -1 1 358.331 1.473 50 10 FDCAMM CC[C@@H](C)N1C(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)[N-]C1=S ZINC000005625473 518350133 /nfs/dbraw/zinc/35/01/33/518350133.db2.gz BOFSNAZDXTZQEZ-BKLZJWBFSA-N -1 1 361.423 1.431 50 10 FDCAMM COc1cc(OC)c([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000000658756 210258265 /nfs/dbraw/zinc/25/82/65/210258265.db2.gz OTEJAPJLPDKAQT-XBXARRHUSA-N -1 1 351.340 1.709 50 10 FDCAMM COc1ccc(-c2csc(NC=C3C(=O)[N-]C(=S)NC3=O)n2)cc1 ZINC000040476902 211746579 /nfs/dbraw/zinc/74/65/79/211746579.db2.gz GEYXSFOJCJLSBU-UHFFFAOYSA-N -1 1 360.420 1.645 50 10 FDCAMM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1)N1CCCC1 ZINC000004649351 518306283 /nfs/dbraw/zinc/30/62/83/518306283.db2.gz NQNZJTVJMPSFLB-UHFFFAOYSA-N -1 1 359.407 1.442 50 10 FDCAMM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1)N1CCCC1 ZINC000004649351 518306291 /nfs/dbraw/zinc/30/62/91/518306291.db2.gz NQNZJTVJMPSFLB-UHFFFAOYSA-N -1 1 359.407 1.442 50 10 FDCAMM O=C(COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)N1CCCC1 ZINC000004649351 518306294 /nfs/dbraw/zinc/30/62/94/518306294.db2.gz NQNZJTVJMPSFLB-UHFFFAOYSA-N -1 1 359.407 1.442 50 10 FDCAMM O=C([O-])COc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000004704645 518308163 /nfs/dbraw/zinc/30/81/63/518308163.db2.gz QRGFSCWVSONHQQ-UHFFFAOYSA-N -1 1 359.121 1.206 50 10 FDCAMM C[C@H]([C@H](O)c1ccccc1)N(C)N=Nc1nc2c([O-])n(C)c(=O)n(C)c-2n1 ZINC000004812319 518313402 /nfs/dbraw/zinc/31/34/02/518313402.db2.gz DKPWRKAANNQCOW-IJOUTHPGSA-N -1 1 371.401 1.013 50 10 FDCAMM C[C@H]([C@H](O)c1ccccc1)N(C)N=Nc1nc2c([n-]1)n(C)c(=O)n(C)c2=O ZINC000004812319 518313410 /nfs/dbraw/zinc/31/34/10/518313410.db2.gz DKPWRKAANNQCOW-IJOUTHPGSA-N -1 1 371.401 1.013 50 10 FDCAMM CCCN1C(=O)C(=CNc2ccnn2Cc2ccccc2)C(=O)[N-]C1=S ZINC000105450985 998908410 /nfs/dbraw/zinc/90/84/10/998908410.db2.gz KXGIERYLKKCGHP-SDNWHVSQSA-N -1 1 369.450 1.881 50 10 FDCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000017170493 211181121 /nfs/dbraw/zinc/18/11/21/211181121.db2.gz CUPVLNBKIVFQNT-UHFFFAOYSA-N -1 1 374.403 1.366 50 10 FDCAMM C[C@H]([C@@H](O)c1ccccc1)N(C)N=Nc1nc2c([O-])n(C)c(=O)n(C)c-2n1 ZINC000001649533 210363785 /nfs/dbraw/zinc/36/37/85/210363785.db2.gz DKPWRKAANNQCOW-IUECEUQRSA-N -1 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525074367 /nfs/dbraw/zinc/07/43/67/525074367.db2.gz BMOXSKPVMPDFTK-UHFFFAOYSA-N -1 1 361.166 1.728 50 10 FDCAMM CN(C)S(=O)(=O)c1ccc(N=Cc2c(=O)[nH][n-]c2-c2ccccc2)cc1 ZINC000100257858 222240925 /nfs/dbraw/zinc/24/09/25/222240925.db2.gz FYJGHPWTOCZKLD-VBKFSLOCSA-N -1 1 370.434 1.767 50 10 FDCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1O ZINC000001220145 518229889 /nfs/dbraw/zinc/22/98/89/518229889.db2.gz HWEFBZMQNLNSMC-UHFFFAOYSA-N -1 1 357.185 1.078 50 10 FDCAMM COc1ccc2occ(C=CC=C3C(=O)[N-]C(=S)NC3=O)c(=O)c2c1 ZINC000002140777 518238324 /nfs/dbraw/zinc/23/83/24/518238324.db2.gz OZDJWWJQZPUTAF-NSCUHMNNSA-N -1 1 356.359 1.272 50 10 biogenic FDCAMM