smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1[O-] ZINC000409411929 231202771 /nfs/dbraw/zinc/20/27/71/231202771.db2.gz NTAUDXMRWIBYRR-UHFFFAOYSA-N -2 3 398.444 3.100 40 0 GGABHL O=C([O-])c1ccc(CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)cc1 ZINC000006402960 204177677 /nfs/dbraw/zinc/17/76/77/204177677.db2.gz UFBNCCNOJJUNGA-UHFFFAOYSA-N -2 3 378.413 3.099 40 0 GGABHL O=C([O-])c1ccc(CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)cc1 ZINC000006402960 204177680 /nfs/dbraw/zinc/17/76/80/204177680.db2.gz UFBNCCNOJJUNGA-UHFFFAOYSA-N -2 3 378.413 3.099 40 0 GGABHL CCOc1ccc(NC(=O)CSc2nc([O-])c(CCC(C)C)c(=O)[n-]2)cc1 ZINC000008964387 205800640 /nfs/dbraw/zinc/80/06/40/205800640.db2.gz HYYXSEUJVWGVFH-UHFFFAOYSA-N -2 3 391.493 3.194 40 0 GGABHL CCOCCCNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000217639202 570319734 /nfs/dbraw/zinc/31/97/34/570319734.db2.gz GBINUJKEBYRFOD-UHFFFAOYSA-N -2 3 378.450 3.024 40 0 GGABHL Cc1c(CC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(=O)oc2cc([O-])cc([O-])c12 ZINC000012897295 570378183 /nfs/dbraw/zinc/37/81/83/570378183.db2.gz BLGGYZYVZPSTOV-MCMMXHMISA-N -2 3 385.460 3.482 40 0 GGABHL CCCc1nc(SC(=Cc2cc(OC)c(OC)cc2OC)C(=O)[O-])n[n-]1 ZINC000007342310 570421473 /nfs/dbraw/zinc/42/14/73/570421473.db2.gz KUJJKKAKENIIFP-ZSOIEALJSA-N -2 3 379.438 3.001 40 0 GGABHL CCc1ccc(NC(=O)CSc2nc([O-])c(CCC(C)C)c(=O)[n-]2)cc1 ZINC000013453877 570847671 /nfs/dbraw/zinc/84/76/71/570847671.db2.gz IIWOIMCOWUKNKO-UHFFFAOYSA-N -2 3 375.494 3.357 40 0 GGABHL O=C(CSc1nc([O-])c(C2CCCCC2)c(=O)[n-]1)Nc1ccc(F)cc1 ZINC000013453930 570847733 /nfs/dbraw/zinc/84/77/33/570847733.db2.gz FNMFRZWCWKSMRU-UHFFFAOYSA-N -2 3 377.441 3.393 40 0 GGABHL Cc1[nH]nc(-c2ccc(OCC(=O)[O-])cc2[O-])c1-c1ccc2c(c1)OCCCO2 ZINC000004158508 209121013 /nfs/dbraw/zinc/12/10/13/209121013.db2.gz JMLLTHFSDWDVPA-UHFFFAOYSA-N -2 3 396.399 3.382 40 0 GGABHL [O-]c1cc([O-])c(-c2noc3ccc(NCCN4CCOCC4)cc32)cc1Cl ZINC000014974449 207037459 /nfs/dbraw/zinc/03/74/59/207037459.db2.gz JLIRVZVVCCIAKG-UHFFFAOYSA-N -2 3 389.839 3.304 40 0 in-vivo GGABHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Cl)c1OC ZINC000096193439 208284485 /nfs/dbraw/zinc/28/44/85/208284485.db2.gz COQXCDVQMFLVJC-UHFFFAOYSA-N -2 3 378.816 3.012 40 0 GGABHL CC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769317 526395898 /nfs/dbraw/zinc/39/58/98/526395898.db2.gz LYVHVOPNGHHEHT-PKOBYXMFSA-N -2 3 395.846 3.280 40 0 GGABHL CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(Cl)c2)cc1 ZINC000408619664 528555157 /nfs/dbraw/zinc/55/51/57/528555157.db2.gz IGHMZNCTTKOXIA-UHFFFAOYSA-N -2 3 385.825 3.003 40 0 GGABHL CC(C)c1cc([N-]C(=O)COC(=O)c2ccc([O-])c(Br)c2)on1 ZINC000006881624 564228761 /nfs/dbraw/zinc/22/87/61/564228761.db2.gz HZUNZFUQUHPPJO-UHFFFAOYSA-N -2 3 383.198 3.062 40 0 GGABHL CCCc1nc(SC(=Cc2ccc([O-])c(Br)c2)C(=O)[O-])n[nH]1 ZINC000007342254 564236101 /nfs/dbraw/zinc/23/61/01/564236101.db2.gz BTPWFVCQXJAQAE-XFFZJAGNSA-N -2 3 384.255 3.443 40 0 GGABHL CCc1nc(SC(=Cc2cc(Br)ccc2OC)C(=O)[O-])n[n-]1 ZINC000007342487 564236476 /nfs/dbraw/zinc/23/64/76/564236476.db2.gz IWNXMPQPRFZTSP-XFFZJAGNSA-N -2 3 384.255 3.356 40 0 GGABHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]Cc2ccc(Cl)cc2Cl)c1 ZINC000013093623 564274423 /nfs/dbraw/zinc/27/44/23/564274423.db2.gz MYVXMPCNXHORMW-UHFFFAOYSA-N -2 3 378.208 3.309 40 0 GGABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2F)ccc1F ZINC000023716961 564326264 /nfs/dbraw/zinc/32/62/64/564326264.db2.gz LEQIOBLARJKQIQ-UHFFFAOYSA-N -2 3 392.177 3.226 40 0 GGABHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccc([S@@](=O)C(F)(F)F)cc2)c1 ZINC000079001698 564865804 /nfs/dbraw/zinc/86/58/04/564865804.db2.gz DLTZQSYXSZBXHA-QHCPKHFHSA-N -2 3 379.381 3.129 40 0 GGABHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Cl)c1OC ZINC000096193442 211318562 /nfs/dbraw/zinc/31/85/62/211318562.db2.gz DIQNYRPBNKUYHD-UHFFFAOYSA-N -2 3 392.843 3.402 40 0 GGABHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCC(C)C ZINC000009880374 221093795 /nfs/dbraw/zinc/09/37/95/221093795.db2.gz UHZBKWOKVHVNPE-UHFFFAOYSA-N -2 3 386.452 3.384 40 0 GGABHL O=c1cc(COc2ccccc2)[n-]c2nn(-c3nc4ccccc4s3)c([O-])c21 ZINC000014607067 221313633 /nfs/dbraw/zinc/31/36/33/221313633.db2.gz FIWOMLINDDFBSD-UHFFFAOYSA-N -2 3 390.424 3.196 40 0 GGABHL CC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769312 526396188 /nfs/dbraw/zinc/39/61/88/526396188.db2.gz LYVHVOPNGHHEHT-MJGOQNOKSA-N -2 3 395.846 3.280 40 0 GGABHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cn3)cs2)no1 ZINC000006681822 564227351 /nfs/dbraw/zinc/22/73/51/564227351.db2.gz KTPBCKNFKHZPJT-UHFFFAOYSA-N -2 3 398.853 3.146 40 0 GGABHL O=C([O-])c1cc(Cl)ccc1NC(=S)[N-]C(=O)C(Cl)(Cl)Cl ZINC000016384816 564294132 /nfs/dbraw/zinc/29/41/32/564294132.db2.gz JFLXYWCQEJSLFW-UHFFFAOYSA-N -2 3 376.048 3.221 40 0 GGABHL COc1c(Cl)c(C)c(Cl)c([O-])c1C(=O)c1c([O-])cc([O-])cc1C(=O)[O-] ZINC000031158126 564387177 /nfs/dbraw/zinc/38/71/77/564387177.db2.gz WTLZPZUWOZQDLR-UHFFFAOYSA-N -4 3 387.171 3.356 40 0 biogenic,in-vitro GGABHL CC(C)OCCCNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000217639331 570319568 /nfs/dbraw/zinc/31/95/68/570319568.db2.gz MGXXORPUIYAZRU-UHFFFAOYSA-N -2 3 392.477 3.413 40 0 GGABHL O=C([N-]c1nc([N-]C(=O)c2ccco2)nc(-c2ccccc2)n1)c1ccco1 ZINC000005775864 570456402 /nfs/dbraw/zinc/45/64/02/570456402.db2.gz ITHRDFSNIIIQRO-UHFFFAOYSA-N -2 3 375.344 3.229 40 0 GGABHL Cc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)c2)n1 ZINC000047328428 570953659 /nfs/dbraw/zinc/95/36/59/570953659.db2.gz LOOFRDDISZGXGE-UHFFFAOYSA-N -2 3 395.484 3.425 40 0 GGABHL COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)[O-])c(Br)c1[O-] ZINC000001683518 212253832 /nfs/dbraw/zinc/25/38/32/212253832.db2.gz TYPNITVHOXISAO-FMIVXFBMSA-N -2 3 392.205 3.019 40 0 GGABHL CC(C)(C)c1cc(C(P(=O)([O-])[O-])P(=O)([O-])[O-])cc(C(C)(C)C)c1O ZINC000001626569 212251523 /nfs/dbraw/zinc/25/15/23/212251523.db2.gz MSJJXKJSVLVAKX-UHFFFAOYSA-N -4 3 380.314 3.341 40 0 GGABHL CC(C)CCc1c([O-])nc(SCC(=O)Nc2ccccc2Cl)[n-]c1=O ZINC000013453864 221269150 /nfs/dbraw/zinc/26/91/50/221269150.db2.gz OWJLALFFTRLUDG-UHFFFAOYSA-N -2 3 381.885 3.448 40 0 GGABHL O=C([O-])c1ccc(Cl)c(NC(=S)[N-]C(=O)C(Cl)(Cl)Cl)c1 ZINC000006861770 564229080 /nfs/dbraw/zinc/22/90/80/564229080.db2.gz CORIUAKIISKRGS-UHFFFAOYSA-N -2 3 376.048 3.221 40 0 GGABHL CCCc1nc(SC(=Cc2ccc(OC)c(OC)c2OC)C(=O)[O-])n[n-]1 ZINC000007342308 570421399 /nfs/dbraw/zinc/42/13/99/570421399.db2.gz FLUHCSCVFQRODX-XFXZXTDPSA-N -2 3 379.438 3.001 40 0 GGABHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccccc2-c2nnc3n2CCCCC3)c1 ZINC000072027151 205303964 /nfs/dbraw/zinc/30/39/64/205303964.db2.gz GIZRBRYGOSODPI-UHFFFAOYSA-N -2 3 398.488 3.486 40 0 GGABHL COCCCN(Cc1ccc(C(=O)[O-])o1)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225980521 206087750 /nfs/dbraw/zinc/08/77/50/206087750.db2.gz JMJAZIRMIWEYFS-UHFFFAOYSA-N -2 3 391.811 3.186 40 0 GGABHL COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1[O-] ZINC000408608455 533912856 /nfs/dbraw/zinc/91/28/56/533912856.db2.gz LQKOSJNOPKEACM-UHFFFAOYSA-N -2 3 399.184 3.316 40 0 GGABHL CCCc1nc(SC(=Cc2cc(Br)ccc2[O-])C(=O)[O-])n[nH]1 ZINC000007342207 564236070 /nfs/dbraw/zinc/23/60/70/564236070.db2.gz PGMICZRDZNXZTN-XFFZJAGNSA-N -2 3 384.255 3.443 40 0 GGABHL CCn1c(=O)c([C@@]2(C)N=NC([S-])N2c2ccc(C)cc2)c([O-])c2ccccc21 ZINC000104807803 570303521 /nfs/dbraw/zinc/30/35/21/570303521.db2.gz PLRGSSBSUGHWEM-NRFANRHFSA-N -2 3 394.500 3.107 40 0 GGABHL Cc1c(CC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c(=O)oc2cc([O-])cc([O-])c12 ZINC000008764634 570328067 /nfs/dbraw/zinc/32/80/67/570328067.db2.gz BLGGYZYVZPSTOV-XMHCIUCPSA-N -2 3 385.460 3.482 40 0 GGABHL CC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000059416463 570655545 /nfs/dbraw/zinc/65/55/45/570655545.db2.gz LYVHVOPNGHHEHT-HKUYNNGSSA-N -2 3 395.846 3.280 40 0 GGABHL CCOc1ccccc1NC(=O)CSc1nc([O-])c(CCC(C)C)c(=O)[n-]1 ZINC000008964389 570684353 /nfs/dbraw/zinc/68/43/53/570684353.db2.gz ZSFMKOIXEAKZNB-UHFFFAOYSA-N -2 3 391.493 3.194 40 0 GGABHL O=S(=O)([N-]c1ccccc1)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000003267658 1398331520 /nfs/dbraw/zinc/33/15/20/1398331520.db2.gz FOZNSDFKNPUWBO-UHFFFAOYSA-N -2 3 388.470 3.288 40 0 GGABHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-] ZINC000001886808 209341374 /nfs/dbraw/zinc/34/13/74/209341374.db2.gz RCGCZPXSRLLKCK-INIZCTEOSA-N -3 3 386.362 3.193 40 0 in-vivo GGABHL COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1C(=O)[O-] ZINC000047949063 211453722 /nfs/dbraw/zinc/45/37/22/211453722.db2.gz MLUWHUYVWPEVNZ-UHFFFAOYSA-N -2 3 375.324 3.213 40 0 GGABHL CC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769307 526396336 /nfs/dbraw/zinc/39/63/36/526396336.db2.gz LYVHVOPNGHHEHT-IEBWSBKVSA-N -2 3 395.846 3.280 40 0 GGABHL CCc1nc(SC(=Cc2ccc(OC)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000007342491 564236364 /nfs/dbraw/zinc/23/63/64/564236364.db2.gz AEVJVFMXVLYDHQ-XFFZJAGNSA-N -2 3 384.255 3.356 40 0 GGABHL CCCc1nc(SC(=Cc2c(OC)cc(OC)cc2OC)C(=O)[O-])n[n-]1 ZINC000007342309 570421413 /nfs/dbraw/zinc/42/14/13/570421413.db2.gz BDEIKCNWAOCKPC-ZROIWOOFSA-N -2 3 379.438 3.001 40 0 GGABHL C#CCOc1ccc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1OCC ZINC000007342338 570421684 /nfs/dbraw/zinc/42/16/84/570421684.db2.gz KZGICQKDQZVTGV-VBKFSLOCSA-N -2 3 387.461 3.386 40 0 GGABHL CC(C)CCc1c([O-])nc(SCC(=O)Nc2ccc(Cl)cc2)[n-]c1=O ZINC000013453859 221268878 /nfs/dbraw/zinc/26/88/78/221268878.db2.gz ZTJCMRCKALRCHL-UHFFFAOYSA-N -2 3 381.885 3.448 40 0 GGABHL COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)[O-])c(Br)c1[O-] ZINC000016892821 221373148 /nfs/dbraw/zinc/37/31/48/221373148.db2.gz TYPNITVHOXISAO-XFXZXTDPSA-N -2 3 392.205 3.019 40 0 GGABHL O=C([O-])c1cc(NC(=S)[N-]C(=O)C(Cl)(Cl)Cl)ccc1Cl ZINC000006861868 564228877 /nfs/dbraw/zinc/22/88/77/564228877.db2.gz UALQYSDGKYWNGO-UHFFFAOYSA-N -2 3 376.048 3.221 40 0 GGABHL CCc1nc(SC(=Cc2cc3c(cc2Br)OCO3)C(=O)[O-])n[n-]1 ZINC000007342442 564236310 /nfs/dbraw/zinc/23/63/10/564236310.db2.gz VQQLFPBDCCNGJF-WCIBSUBMSA-N -2 3 398.238 3.076 40 0 GGABHL CCc1nc(SC(=Cc2cc(Br)c(N(C)C)o2)C(=O)[O-])n[n-]1 ZINC000007342537 564236406 /nfs/dbraw/zinc/23/64/06/564236406.db2.gz ZPCCJUVEQCCRSG-TWGQIWQCSA-N -2 3 387.259 3.006 40 0 GGABHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccc([S@](=O)C(F)(F)F)cc2)c1 ZINC000079001701 564866052 /nfs/dbraw/zinc/86/60/52/564866052.db2.gz DLTZQSYXSZBXHA-HSZRJFAPSA-N -2 3 379.381 3.129 40 0 GGABHL COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(Br)c1[O-] ZINC000209172907 565894417 /nfs/dbraw/zinc/89/44/17/565894417.db2.gz AUSCFZHRZXYIDZ-YHYXMXQVSA-N -2 3 387.211 3.073 40 0 GGABHL COc1cc(-c2nc3ccccc3c(=O)[n-]2)cc(I)c1[O-] ZINC000575410991 566271758 /nfs/dbraw/zinc/27/17/58/566271758.db2.gz RTHQAXJERORGEB-UHFFFAOYSA-N -2 3 394.168 3.321 40 0 GGABHL CCn1c(=O)c([C@]2(C)N=NC([S-])N2c2ccc(C)cc2)c([O-])c2ccccc21 ZINC000104807802 570303535 /nfs/dbraw/zinc/30/35/35/570303535.db2.gz PLRGSSBSUGHWEM-OAQYLSRUSA-N -2 3 394.500 3.107 40 0 GGABHL Cc1nc(C2CN(Cc3ccc(-c4ccccc4C(=O)[O-])cc3)C2)cc(=O)[n-]1 ZINC000257299252 570778135 /nfs/dbraw/zinc/77/81/35/570778135.db2.gz RPHNJQYWRACQDO-UHFFFAOYSA-N -2 3 375.428 3.455 40 0 GGABHL Cn1[n-]c(C2CCN(Cc3ccc(-c4ccccc4C(=O)[O-])o3)CC2)cc1=O ZINC000257342353 570784707 /nfs/dbraw/zinc/78/47/07/570784707.db2.gz ZOFXNLNPXALEBA-UHFFFAOYSA-N -2 3 381.432 3.464 40 0 GGABHL Cc1cc(/C=N/NC(=O)c2ccc([O-])cc2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000006962324 1398577905 /nfs/dbraw/zinc/57/79/05/1398577905.db2.gz JEBRFLOJENGIFP-WSDLNYQXSA-N -2 3 377.400 3.262 40 0 GGABHL O=C([N-]c1nnc(Cc2ccc(Cl)cc2)s1)c1ccccc1-c1nn[n-]n1 ZINC000019658167 1423551646 /nfs/dbraw/zinc/55/16/46/1423551646.db2.gz OWPYXMNCSHLWBB-UHFFFAOYSA-N -2 3 397.851 3.215 40 0 GGABHL O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(-c4ccccc4)cc3)ccc21 ZINC000226860329 1433369242 /nfs/dbraw/zinc/36/92/42/1433369242.db2.gz URMFSCVJMBQREN-UHFFFAOYSA-N -2 3 378.409 3.038 40 0 GGABHL