smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](CCCNC(=S)Nc1ccc(OC)cc1OC)c1ccc(C)cc1 ZINC000225733179 206071585 /nfs/dbraw/zinc/07/15/85/206071585.db2.gz DYPDMBRPAWWZFO-UHFFFAOYSA-N 1 2 387.549 4.215 40 10 GICBLO CC[N@@H+](CCCNC(=S)Nc1ccc(OC)cc1OC)c1ccc(C)cc1 ZINC000225733179 206071589 /nfs/dbraw/zinc/07/15/89/206071589.db2.gz DYPDMBRPAWWZFO-UHFFFAOYSA-N 1 2 387.549 4.215 40 10 GICBLO COc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)c1O ZINC000072337379 205327865 /nfs/dbraw/zinc/32/78/65/205327865.db2.gz AFIMKDMXCGUCLY-WBVHZDCISA-N 1 2 392.503 4.003 40 10 GICBLO COc1cccc(C[N@H+]2[C@@H]3CC[C@H]2c2cnc4cc(C(C)(C)C)nn4c2C3)c1O ZINC000072337379 205327872 /nfs/dbraw/zinc/32/78/72/205327872.db2.gz AFIMKDMXCGUCLY-WBVHZDCISA-N 1 2 392.503 4.003 40 10 GICBLO C[C@H]1C[NH+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000033850959 570529701 /nfs/dbraw/zinc/52/97/01/570529701.db2.gz AANABLUNKXOBFF-PJSUUKDQSA-N 1 2 383.879 4.187 40 10 GICBLO CC[N@H+](CCCNC(=S)Nc1cccc(C(=O)OC)c1C)c1ccc(C)cc1 ZINC000225733923 206070749 /nfs/dbraw/zinc/07/07/49/206070749.db2.gz ZGYBDJCSKGXLCY-UHFFFAOYSA-N 1 2 399.560 4.293 40 10 GICBLO CC[N@@H+](CCCNC(=S)Nc1cccc(C(=O)OC)c1C)c1ccc(C)cc1 ZINC000225733923 206070754 /nfs/dbraw/zinc/07/07/54/206070754.db2.gz ZGYBDJCSKGXLCY-UHFFFAOYSA-N 1 2 399.560 4.293 40 10 GICBLO C[C@H]1CCCN(c2ccc(CNC(=O)c3ccc(Cn4cc[nH+]c4)cc3)cc2)C1 ZINC000044855834 132420206 /nfs/dbraw/zinc/42/02/06/132420206.db2.gz BOOBCMGNUXVWMY-IBGZPJMESA-N 1 2 388.515 4.098 40 10 GICBLO C[C@@H]1C[NH+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)C[C@@H](C)O1 ZINC000021673427 570294257 /nfs/dbraw/zinc/29/42/57/570294257.db2.gz AANABLUNKXOBFF-ARGWCVDVSA-N 1 2 383.879 4.187 40 10 GICBLO CC1(C)Cc2ccccc2C(C(=NNc2ccc(Br)cc2)C(N)=O)=[NH+]1 ZINC000257345395 570911124 /nfs/dbraw/zinc/91/11/24/570911124.db2.gz BNBOUMIJPUPSKC-DJSXREBNSA-N 1 2 399.292 4.311 40 10 GICBLO CC[N@H+](CCCNC(=O)c1cc(Cl)ccc1OC)c1ccc(OC)cc1 ZINC000225041702 206034804 /nfs/dbraw/zinc/03/48/04/206034804.db2.gz PCAHNOPJPXTRGL-UHFFFAOYSA-N 1 2 376.884 4.004 40 10 GICBLO CC[N@@H+](CCCNC(=O)c1cc(Cl)ccc1OC)c1ccc(OC)cc1 ZINC000225041702 206034807 /nfs/dbraw/zinc/03/48/07/206034807.db2.gz PCAHNOPJPXTRGL-UHFFFAOYSA-N 1 2 376.884 4.004 40 10 GICBLO CCCC(=O)c1cc(O)c(O)c(C[N@H+](C)Cc2cc(Cl)cc(C)c2O)c1O ZINC000001569520 206386253 /nfs/dbraw/zinc/38/62/53/206386253.db2.gz XOFIUZJSOAYWSF-UHFFFAOYSA-N 1 2 393.867 4.086 40 10 GICBLO CCCC(=O)c1cc(O)c(O)c(C[N@@H+](C)Cc2cc(Cl)cc(C)c2O)c1O ZINC000001569520 206386258 /nfs/dbraw/zinc/38/62/58/206386258.db2.gz XOFIUZJSOAYWSF-UHFFFAOYSA-N 1 2 393.867 4.086 40 10 GICBLO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)Nc1cccc(C)[nH+]1 ZINC000103917471 528065190 /nfs/dbraw/zinc/06/51/90/528065190.db2.gz FLDQAFKRBZOUNJ-RGEXLXHISA-N 1 2 379.420 4.187 40 10 GICBLO C[C@@H]1C[N@H+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000013060359 570744724 /nfs/dbraw/zinc/74/47/24/570744724.db2.gz AANABLUNKXOBFF-LAPQFRIASA-N 1 2 383.879 4.187 40 10 GICBLO C[C@@H]1C[N@@H+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000013060359 570744726 /nfs/dbraw/zinc/74/47/26/570744726.db2.gz AANABLUNKXOBFF-LAPQFRIASA-N 1 2 383.879 4.187 40 10 GICBLO CC1(C)Cc2ccccc2C(C(=NNc2ccc(Br)cc2)C(N)=O)=[NH+]1 ZINC000104833532 570303906 /nfs/dbraw/zinc/30/39/06/570303906.db2.gz BNBOUMIJPUPSKC-KNGPGTPUSA-N 1 2 399.292 4.311 40 10 GICBLO CC[N@H+](CCCNC(=S)Nc1ccc(OC)c(OC)c1)c1ccc(C)cc1 ZINC000225733254 570610638 /nfs/dbraw/zinc/61/06/38/570610638.db2.gz SVNAKHRQDKCEHT-UHFFFAOYSA-N 1 2 387.549 4.215 40 10 GICBLO CC[N@@H+](CCCNC(=S)Nc1ccc(OC)c(OC)c1)c1ccc(C)cc1 ZINC000225733254 570610640 /nfs/dbraw/zinc/61/06/40/570610640.db2.gz SVNAKHRQDKCEHT-UHFFFAOYSA-N 1 2 387.549 4.215 40 10 GICBLO COc1cccc(C[N@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C(C)(C)C)nn32)c1O ZINC000072337380 211093322 /nfs/dbraw/zinc/09/33/22/211093322.db2.gz AFIMKDMXCGUCLY-DOTOQJQBSA-N 1 2 392.503 4.003 40 10 GICBLO COc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C(C)(C)C)nn32)c1O ZINC000072337380 211093328 /nfs/dbraw/zinc/09/33/28/211093328.db2.gz AFIMKDMXCGUCLY-DOTOQJQBSA-N 1 2 392.503 4.003 40 10 GICBLO COc1ccc([N@H+](C)CCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 ZINC000224992782 570542263 /nfs/dbraw/zinc/54/22/63/570542263.db2.gz CVCBEYQXZCNOBO-UHFFFAOYSA-N 1 2 390.911 4.149 40 10 GICBLO COc1ccc([N@@H+](C)CCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 ZINC000224992782 570542266 /nfs/dbraw/zinc/54/22/66/570542266.db2.gz CVCBEYQXZCNOBO-UHFFFAOYSA-N 1 2 390.911 4.149 40 10 GICBLO C[C@@H]1C[N@H+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000013060367 570820522 /nfs/dbraw/zinc/82/05/22/570820522.db2.gz AANABLUNKXOBFF-MNVSYLFESA-N 1 2 383.879 4.187 40 10 GICBLO C[C@@H]1C[N@@H+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000013060367 570820525 /nfs/dbraw/zinc/82/05/25/570820525.db2.gz AANABLUNKXOBFF-MNVSYLFESA-N 1 2 383.879 4.187 40 10 GICBLO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)Nc1[nH+]cccc1C ZINC000112120089 528064884 /nfs/dbraw/zinc/06/48/84/528064884.db2.gz JTTZWRMUAAQJFV-JXAWBTAJSA-N 1 2 379.420 4.187 40 10 GICBLO CC1=NN(c2ccc(Br)c(C)c2)C(=O)C1=C[NH2+]Nc1ccc(C)cc1 ZINC000408531493 528145775 /nfs/dbraw/zinc/14/57/75/528145775.db2.gz KPMMNHKUAOAQSV-BOPFTXTBSA-N 1 2 399.292 4.289 40 10 GICBLO Oc1c(C[NH+]2CCN(c3ccccc3)CC2)cc(Br)c2cccnc12 ZINC000001707109 209336774 /nfs/dbraw/zinc/33/67/74/209336774.db2.gz CMIBCLNTDXWVDH-UHFFFAOYSA-N 1 2 398.304 4.025 40 10 in-vitro GICBLO C[C@@H]1C[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)C[C@@H](C)O1 ZINC000013060363 570820550 /nfs/dbraw/zinc/82/05/50/570820550.db2.gz AANABLUNKXOBFF-JZKQVHKSSA-N 1 2 383.879 4.187 40 10 GICBLO Fc1ccccc1C[N@H+](Cc1ccc(N2CCOCC2)cc1)Cc1cccnc1 ZINC000013568997 136201190 /nfs/dbraw/zinc/20/11/90/136201190.db2.gz AZBXMFAAUKWZCV-UHFFFAOYSA-N 1 2 391.490 4.260 40 10 GICBLO Fc1ccccc1C[N@@H+](Cc1ccc(N2CCOCC2)cc1)Cc1cccnc1 ZINC000013568997 136201191 /nfs/dbraw/zinc/20/11/91/136201191.db2.gz AZBXMFAAUKWZCV-UHFFFAOYSA-N 1 2 391.490 4.260 40 10 GICBLO CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)SC1=S ZINC000409375668 528943771 /nfs/dbraw/zinc/94/37/71/528943771.db2.gz NRUDBRSHCVAVPM-PDGQHHTCSA-N 1 2 385.558 4.381 40 10 GICBLO CC1(C)Cc2ccccc2C(C(=NNc2ccc(Br)cc2)C(N)=O)=[NH+]1 ZINC000101078092 527778828 /nfs/dbraw/zinc/77/88/28/527778828.db2.gz BNBOUMIJPUPSKC-IFNFSJRCSA-N 1 2 399.292 4.311 40 10 GICBLO CC[N@H+](CCCNC(=S)Nc1cc(C(=O)OC)ccc1C)c1ccc(C)cc1 ZINC000225733723 570610510 /nfs/dbraw/zinc/61/05/10/570610510.db2.gz LUKGQGWHNUGUBM-UHFFFAOYSA-N 1 2 399.560 4.293 40 10 GICBLO CC[N@@H+](CCCNC(=S)Nc1cc(C(=O)OC)ccc1C)c1ccc(C)cc1 ZINC000225733723 570610512 /nfs/dbraw/zinc/61/05/12/570610512.db2.gz LUKGQGWHNUGUBM-UHFFFAOYSA-N 1 2 399.560 4.293 40 10 GICBLO CC[NH+](CC)c1ccc(-n2c(C)cc(C=C3SC(=S)NC3=O)c2C)cc1 ZINC000408999086 528292222 /nfs/dbraw/zinc/29/22/22/528292222.db2.gz WHJXYMDVDOHAAP-PDGQHHTCSA-N 1 2 385.558 4.429 40 10 GICBLO CCOC(=O)c1cccc(NC(=S)NCCC[N@H+](CC)c2ccc(C)cc2)c1 ZINC000225734338 570610785 /nfs/dbraw/zinc/61/07/85/570610785.db2.gz VYOAGHPZCSPCCP-UHFFFAOYSA-N 1 2 399.560 4.375 40 10 GICBLO CCOC(=O)c1cccc(NC(=S)NCCC[N@@H+](CC)c2ccc(C)cc2)c1 ZINC000225734338 570610789 /nfs/dbraw/zinc/61/07/89/570610789.db2.gz VYOAGHPZCSPCCP-UHFFFAOYSA-N 1 2 399.560 4.375 40 10 GICBLO C[C@@H]1CCCN(c2ccc(CNC(=O)c3ccc(Cn4cc[nH+]c4)cc3)cc2)C1 ZINC000044855833 570636705 /nfs/dbraw/zinc/63/67/05/570636705.db2.gz BOOBCMGNUXVWMY-LJQANCHMSA-N 1 2 388.515 4.098 40 10 GICBLO