smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(=O)NC(C)(C)C ZINC000028710515 563062595 /nfs/dbraw/zinc/06/25/95/563062595.db2.gz NIWAIQPZDQLJNJ-UHFFFAOYSA-N -1 1 437.474 3.695 1 30 IHEFMM COc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N=C([O-])NC(C)(C)C ZINC000028710515 563062596 /nfs/dbraw/zinc/06/25/96/563062596.db2.gz NIWAIQPZDQLJNJ-UHFFFAOYSA-N -1 1 437.474 3.695 1 30 IHEFMM COc1cc([O-])c(C(=O)/C=C/c2ccccc2)c2c1C[C@@H](O)[C@H](c1cc(O)cc(O)c1)O2 ZINC000043071553 563118153 /nfs/dbraw/zinc/11/81/53/563118153.db2.gz BARBUPBDCQNXQJ-BXDPLHIOSA-N -1 1 434.444 3.745 1 30 IHEFMM Cc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(C#N)cc2)[n-]c1=O ZINC000072176472 563165705 /nfs/dbraw/zinc/16/57/05/563165705.db2.gz REOUMYZAAXVJEM-UHFFFAOYSA-N -1 1 430.533 3.878 1 30 IHEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(F)cc1)CCCC2 ZINC000028564937 563057961 /nfs/dbraw/zinc/05/79/61/563057961.db2.gz WMSLBPHYISUUHI-UHFFFAOYSA-N -1 1 426.491 3.658 1 30 IHEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)CCCC2 ZINC000028564937 563057962 /nfs/dbraw/zinc/05/79/62/563057962.db2.gz WMSLBPHYISUUHI-UHFFFAOYSA-N -1 1 426.491 3.658 1 30 IHEFMM CCCCCC#CCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000028003214 563049267 /nfs/dbraw/zinc/04/92/67/563049267.db2.gz JQQVCFPPEBPPIO-NRFANRHFSA-N -1 1 447.495 3.927 1 30 IHEFMM CC(=O)Nc1nc2c(C)cnc(-c3cccc([N-]S(=O)(=O)c4ccc(C)cc4)c3)n2n1 ZINC000028242945 563052119 /nfs/dbraw/zinc/05/21/19/563052119.db2.gz OUXSYBQOSHJRHC-UHFFFAOYSA-N -1 1 436.497 3.817 1 30 IHEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1cccc(OC)c1)CCCC2 ZINC000028564967 563057950 /nfs/dbraw/zinc/05/79/50/563057950.db2.gz CZEYKCOLCLGTSL-UHFFFAOYSA-N -1 1 438.527 3.527 1 30 IHEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1cccc(OC)c1)CCCC2 ZINC000028564967 563057951 /nfs/dbraw/zinc/05/79/51/563057951.db2.gz CZEYKCOLCLGTSL-UHFFFAOYSA-N -1 1 438.527 3.527 1 30 IHEFMM CN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000028572568 563059577 /nfs/dbraw/zinc/05/95/77/563059577.db2.gz HPKCKUJJQFHPLT-UHFFFAOYSA-N -1 1 438.349 3.696 1 30 IHEFMM C/C(=C\CC[C@@](C)(O)[C@H](C)O)C(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000014454982 291364068 /nfs/dbraw/zinc/36/40/68/291364068.db2.gz FLJQRHBQUIFRIX-NHBAIXJCSA-N -1 1 444.524 3.696 1 30 biogenic,in-vitro IHEFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C1CCCC1)C3 ZINC000085594165 291373575 /nfs/dbraw/zinc/37/35/75/291373575.db2.gz ONCSHVMVNNVFKC-JLGINSKQSA-N -1 1 428.481 3.780 1 30 biogenic,in-vitro IHEFMM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C1CCCC1)C3 ZINC000085594165 291373579 /nfs/dbraw/zinc/37/35/79/291373579.db2.gz ONCSHVMVNNVFKC-JLGINSKQSA-N -1 1 428.481 3.780 1 30 biogenic,in-vitro IHEFMM CCCCCCCCCC[P@](=O)([O-])O[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000043781380 563121252 /nfs/dbraw/zinc/12/12/52/563121252.db2.gz CNVAKYLHAVTJFM-OALUTQOASA-N -1 1 448.541 3.902 1 30 IHEFMM NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc([O-])c(Br)c1 ZINC000064526431 563154367 /nfs/dbraw/zinc/15/43/67/563154367.db2.gz UIMSYLGHIQKPJZ-AQTBWJFISA-N -1 1 429.137 3.503 1 30 IHEFMM CCCCCC#CCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1 ZINC000028003219 563049279 /nfs/dbraw/zinc/04/92/79/563049279.db2.gz JQQVCFPPEBPPIO-OAQYLSRUSA-N -1 1 447.495 3.927 1 30 IHEFMM Cn1cc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21 ZINC000001643610 562923588 /nfs/dbraw/zinc/92/35/88/562923588.db2.gz FBELQBFFMCNOFE-UHFFFAOYSA-N -1 1 426.281 3.560 1 30 IHEFMM Cn1cc(S(=O)(=O)N=C([O-])Nc2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21 ZINC000001643610 562923590 /nfs/dbraw/zinc/92/35/90/562923590.db2.gz FBELQBFFMCNOFE-UHFFFAOYSA-N -1 1 426.281 3.560 1 30 IHEFMM N#Cc1ccc(OCCCCCn2cc(C=C3NC(=S)[N-]C3=O)c3cccnc32)cc1 ZINC000043063462 563117710 /nfs/dbraw/zinc/11/77/10/563117710.db2.gz DEZQLPOYYOUIBX-MOSHPQCFSA-N -1 1 431.521 3.914 1 30 IHEFMM C=CC(C)(C)c1cc([C@]2(O)COc3cc([O-])c(CC=C(C)C)c(O)c3C2=O)c(O)cc1O ZINC000096902675 563197529 /nfs/dbraw/zinc/19/75/29/563197529.db2.gz XJICNWLAUGBXKK-RUZDIDTESA-N -1 1 440.492 3.944 1 30 IHEFMM CC[C@H]1CC(=O)c2c([O-])c3c(cc2[C@@]1(C#N)C(=O)OC(C)(C)C)C(=O)c1ccccc1C3=O ZINC000005884532 562945208 /nfs/dbraw/zinc/94/52/08/562945208.db2.gz ZSVSUEBJHBHELI-NRRJATNASA-N -1 1 445.471 3.883 1 30 IHEFMM CN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C#N ZINC000028572567 563059542 /nfs/dbraw/zinc/05/95/42/563059542.db2.gz PSCZILVEQLTNDB-UHFFFAOYSA-N -1 1 438.349 3.696 1 30 IHEFMM C/C(=C\CC[C@@](C)(O)[C@@H](C)O)C(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000014454981 291364089 /nfs/dbraw/zinc/36/40/89/291364089.db2.gz FLJQRHBQUIFRIX-WIVQXHQLSA-N -1 1 444.524 3.696 1 30 biogenic,in-vitro IHEFMM CCCNC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccccc1)CCCCC2 ZINC000045287966 563128531 /nfs/dbraw/zinc/12/85/31/563128531.db2.gz OUDXNOQMKPCNTJ-UHFFFAOYSA-N -1 1 435.571 3.872 1 30 IHEFMM CCCNC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccccc1)CCCCC2 ZINC000045287966 563128532 /nfs/dbraw/zinc/12/85/32/563128532.db2.gz OUDXNOQMKPCNTJ-UHFFFAOYSA-N -1 1 435.571 3.872 1 30 IHEFMM O=C(CCCCCC(=O)Nc1ccc([O-])c(C(=O)Nc2ccc(F)c(Cl)c2)c1)NO ZINC000084670209 563175143 /nfs/dbraw/zinc/17/51/43/563175143.db2.gz WXDPXOBBMKNNFY-UHFFFAOYSA-N -1 1 437.855 3.831 1 30 IHEFMM CC(=O)O[C@H]1C2=C(C(=O)C([O-])=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(C)=O ZINC000036410241 291364767 /nfs/dbraw/zinc/36/47/67/291364767.db2.gz IJUVPYONTOHMDC-HYVLGVRCSA-N -1 1 432.513 3.613 1 30 biogenic,in-vitro IHEFMM N#Cc1c[n-]c(C(=O)Nc2ccc(C3CC[NH+](CC(=O)[O-])CC3)cc2C2=CCCCC2)n1 ZINC000038246757 563097152 /nfs/dbraw/zinc/09/71/52/563097152.db2.gz NYKFOPZIAYDJHT-UHFFFAOYSA-N -1 1 433.512 3.755 1 30 IHEFMM CC1(C)CC=C(c2cc(C3CC(=O)NC(=O)C3)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1 ZINC000053313625 563142056 /nfs/dbraw/zinc/14/20/56/563142056.db2.gz GEVLRJXWJLBPCZ-UHFFFAOYSA-N -1 1 431.496 3.647 1 30 IHEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccccn1)CC(C)(C)CC2 ZINC000028565486 563058064 /nfs/dbraw/zinc/05/80/64/563058064.db2.gz RDKRQOKUYFGGDU-UHFFFAOYSA-N -1 1 437.543 3.550 1 30 IHEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccccn1)CC(C)(C)CC2 ZINC000028565486 563058063 /nfs/dbraw/zinc/05/80/63/563058063.db2.gz RDKRQOKUYFGGDU-UHFFFAOYSA-N -1 1 437.543 3.550 1 30 IHEFMM COc1cc([O-])c(C(=O)/C=C/c2ccccc2)c2c1C[C@H](O)[C@@H](c1cc(O)cc(O)c1)O2 ZINC000043071557 563118191 /nfs/dbraw/zinc/11/81/91/563118191.db2.gz BARBUPBDCQNXQJ-OGCRQELKSA-N -1 1 434.444 3.745 1 30 IHEFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1C1CCCC1)C3 ZINC000085594167 291373608 /nfs/dbraw/zinc/37/36/08/291373608.db2.gz ONCSHVMVNNVFKC-MEKIYTOJSA-N -1 1 428.481 3.780 1 30 biogenic,in-vitro IHEFMM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1C1CCCC1)C3 ZINC000085594167 291373610 /nfs/dbraw/zinc/37/36/10/291373610.db2.gz ONCSHVMVNNVFKC-MEKIYTOJSA-N -1 1 428.481 3.780 1 30 biogenic,in-vitro IHEFMM CCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)cc1 ZINC000028710505 563062605 /nfs/dbraw/zinc/06/26/05/563062605.db2.gz MVJNRXMDAVMTIJ-UHFFFAOYSA-N -1 1 437.474 3.777 1 30 IHEFMM CCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C([O-])NC(C)(C)C)cc1 ZINC000028710505 563062607 /nfs/dbraw/zinc/06/26/07/563062607.db2.gz MVJNRXMDAVMTIJ-UHFFFAOYSA-N -1 1 437.474 3.777 1 30 IHEFMM CCCCCCCCC[P@](=O)([O-])O[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000044182524 563121715 /nfs/dbraw/zinc/12/17/15/563121715.db2.gz JDJOKDLUBRGPOU-ROUUACIJSA-N -1 1 434.514 3.512 1 30 IHEFMM CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)ccc2O1 ZINC000013472640 562988051 /nfs/dbraw/zinc/98/80/51/562988051.db2.gz ANIOJWNZAZTXNL-UHFFFAOYSA-N -1 1 433.489 3.581 1 30 IHEFMM CN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000028572687 563059686 /nfs/dbraw/zinc/05/96/86/563059686.db2.gz JJUHEKHQRSJBEZ-UHFFFAOYSA-N -1 1 438.349 3.696 1 30 IHEFMM Cc1c(=O)[n-]c(SCC#Cc2ccc([N+](=O)[O-])cc2)nc1Cc1c(F)cccc1F ZINC000028863008 563067047 /nfs/dbraw/zinc/06/70/47/563067047.db2.gz DCIIDJPHAMFYGI-UHFFFAOYSA-N -1 1 427.432 3.999 1 30 IHEFMM Cc1nc(NC([O-])=NS(=O)(=O)c2cccc(OC(F)F)c2)sc1Br ZINC000045336018 563131380 /nfs/dbraw/zinc/13/13/80/563131380.db2.gz DXBZEWFGCOOOEV-UHFFFAOYSA-N -1 1 442.263 3.530 1 30 IHEFMM Cc1nc(NC(=O)[N-]S(=O)(=O)c2cccc(OC(F)F)c2)sc1Br ZINC000045336018 563131381 /nfs/dbraw/zinc/13/13/81/563131381.db2.gz DXBZEWFGCOOOEV-UHFFFAOYSA-N -1 1 442.263 3.530 1 30 IHEFMM CN1CC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCCCCC3)c2)CN(C)C1=O ZINC000053230638 563141350 /nfs/dbraw/zinc/14/13/50/563141350.db2.gz MHYHMWPNTWEFCB-UHFFFAOYSA-N -1 1 432.528 3.962 1 30 IHEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1 ZINC000028710500 563062644 /nfs/dbraw/zinc/06/26/44/563062644.db2.gz NWNLTHKKVZYMQA-UHFFFAOYSA-N -1 1 437.474 3.778 1 30 IHEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1 ZINC000028710500 563062646 /nfs/dbraw/zinc/06/26/46/563062646.db2.gz NWNLTHKKVZYMQA-UHFFFAOYSA-N -1 1 437.474 3.778 1 30 IHEFMM N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)c(-c3c4c(ccc3O)OCO4)c2)ccc1F ZINC000035000946 563088692 /nfs/dbraw/zinc/08/86/92/563088692.db2.gz WXAGWZYGCQDYDM-UHFFFAOYSA-N -1 1 430.388 3.739 1 30 IHEFMM