smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000001530562 194127500 /nfs/dbraw/zinc/12/75/00/194127500.db2.gz JTWOMNBEOCYFNV-BCUIYNNISA-N -1 0 461.500 0.094 10 0 JCAERM CN1c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)C1=O ZINC000002582893 554237595 /nfs/dbraw/zinc/23/75/95/554237595.db2.gz KFYGTOURBGCWNQ-AHMLEJMPSA-N -1 0 476.869 0.389 10 0 in-vitro JCAERM CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000003097990 194225632 /nfs/dbraw/zinc/22/56/32/194225632.db2.gz JTWOMNBEOCYFNV-VLXAULBPSA-N -1 0 461.500 0.094 10 0 JCAERM CCCCN(C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000003445500 194326957 /nfs/dbraw/zinc/32/69/57/194326957.db2.gz DFBXYXSMAOUNMQ-UHFFFAOYSA-N -1 0 470.486 0.770 10 0 JCAERM 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0.837 10 0 biogenic JCAERM Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1 ZINC000004215226 194385063 /nfs/dbraw/zinc/38/50/63/194385063.db2.gz HGXLJRWXCXSEJO-GMSGAONNSA-N -1 0 470.480 0.294 10 0 in-man JCAERM CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000004534031 520626810 /nfs/dbraw/zinc/62/68/10/520626810.db2.gz JTWOMNBEOCYFNV-JFILPPLUSA-N -1 0 461.500 0.094 10 0 JCAERM CCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@@H]2OC(=O)CCC)c(=O)[nH]1 ZINC000004543710 562933571 /nfs/dbraw/zinc/93/35/71/562933571.db2.gz SWTMOFFYOXKQNN-RRQKUYMVSA-N -1 0 485.390 0.983 10 0 JCAERM O=C([O-])c1nn(CC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c2ccccc21 ZINC000009223794 554994308 /nfs/dbraw/zinc/99/43/08/554994308.db2.gz ALKXULFMWWNLAR-UHFFFAOYSA-N -1 0 457.464 0.999 10 0 JCAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000013646347 555550876 /nfs/dbraw/zinc/55/08/76/555550876.db2.gz 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JCAERM Cc1cc2c(s1)N([C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1N=C2N1CCN(C)CC1 ZINC000044021808 525627859 /nfs/dbraw/zinc/62/78/59/525627859.db2.gz GAMKTHIOQWRUNL-ZFORQUDYSA-N -1 0 488.566 0.726 10 0 JCAERM CN1c2ccc(Cl)cc2C(c2ccccc2)=N[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)C1=O ZINC000044028897 524032658 /nfs/dbraw/zinc/03/26/58/524032658.db2.gz KFYGTOURBGCWNQ-IAPNPCGSSA-N -1 0 476.869 0.389 10 0 in-vitro JCAERM O=S(=O)([O-])OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O ZINC000044167851 527261467 /nfs/dbraw/zinc/26/14/67/527261467.db2.gz FPLSCLTVKXSOHD-AEOCFKNESA-N -1 0 488.696 0.590 10 0 in-vitro JCAERM COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2 ZINC000044963894 521786374 /nfs/dbraw/zinc/78/63/74/521786374.db2.gz QBMSTEZXAMABFF-AUQONZKNSA-N -1 0 496.465 0.084 10 0 JCAERM COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2 ZINC000044963898 521786436 /nfs/dbraw/zinc/78/64/36/521786436.db2.gz PXWZKGRCFSHAMN-OVUIAQIESA-N -1 0 482.482 0.206 10 0 in-vitro JCAERM O=C([O-])[C@H]1O[C@@H](OC(=O)[C@H](c2ccccc2Cl)N2CCc3sccc3C2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077286023 569705491 /nfs/dbraw/zinc/70/54/91/569705491.db2.gz TUBQAJBXTWIXFX-CLCCAKIRSA-N -1 0 483.926 0.936 10 0 in-vitro JCAERM O=C([O-])[C@H]1O[C@@H](OC(=O)[C@@H](c2ccccc2Cl)N2CCc3sccc3C2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077286028 569705456 /nfs/dbraw/zinc/70/54/56/569705456.db2.gz TUBQAJBXTWIXFX-OTSZFGKSSA-N -1 0 483.926 0.936 10 0 in-vitro JCAERM CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F ZINC000077286857 569705508 /nfs/dbraw/zinc/70/55/08/569705508.db2.gz BFJRATXGRKMYFE-ULYMPILBSA-N -1 0 475.470 0.251 10 0 in-vitro JCAERM CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F ZINC000077286861 569705472 /nfs/dbraw/zinc/70/54/72/569705472.db2.gz BFJRATXGRKMYFE-JZEYEVJQSA-N -1 0 475.470 0.251 10 0 in-vitro JCAERM CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H]2O)cc1F ZINC000077286864 569705426 /nfs/dbraw/zinc/70/54/26/569705426.db2.gz BFJRATXGRKMYFE-VNLHDYJUSA-N -1 0 475.470 0.251 10 0 in-vitro JCAERM CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H]2O)cc1F ZINC000077286867 569705442 /nfs/dbraw/zinc/70/54/42/569705442.db2.gz BFJRATXGRKMYFE-SVIYVFGMSA-N -1 0 475.470 0.251 10 0 in-vitro JCAERM CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F ZINC000077286871 569705419 /nfs/dbraw/zinc/70/54/19/569705419.db2.gz BFJRATXGRKMYFE-YXUPXXBNSA-N -1 0 475.470 0.251 10 0 JCAERM CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1F ZINC000077286873 569705410 /nfs/dbraw/zinc/70/54/10/569705410.db2.gz VTELESLWOUWJLQ-OWIOTCKRSA-N -1 0 475.470 0.251 10 0 in-vitro JCAERM 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CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1F ZINC000077286890 569705405 /nfs/dbraw/zinc/70/54/05/569705405.db2.gz VTELESLWOUWJLQ-QFLMKRGNSA-N -1 0 475.470 0.251 10 0 in-vitro JCAERM CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H]3O)[C@@H]2O)cc1F ZINC000077286893 569705501 /nfs/dbraw/zinc/70/55/01/569705501.db2.gz VTELESLWOUWJLQ-YHXZHEKLSA-N -1 0 475.470 0.251 10 0 in-vitro JCAERM CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H]3O)[C@@H]2O)cc1F ZINC000077286897 569705430 /nfs/dbraw/zinc/70/54/30/569705430.db2.gz VTELESLWOUWJLQ-CHASAGCXSA-N -1 0 475.470 0.251 10 0 in-vitro JCAERM COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc([O-])cc(O)c4c3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077293050 569705763 /nfs/dbraw/zinc/70/57/63/569705763.db2.gz HVGSXXYBHZFACL-SXFAUFNYSA-N -1 0 460.391 0.231 10 0 in-vitro JCAERM COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000077293264 569705803 /nfs/dbraw/zinc/70/58/03/569705803.db2.gz NEAWXAXVQDDFJL-QBUJOIIVSA-N -1 0 478.406 0.084 10 0 endogenous,in-man JCAERM C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000077293682 525913770 /nfs/dbraw/zinc/91/37/70/525913770.db2.gz JLYJQBHANCHTOW-ZEBWYSPDSA-N -1 0 462.495 0.705 10 0 in-vitro JCAERM C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000077293685 525350779 /nfs/dbraw/zinc/35/07/79/525350779.db2.gz JLYJQBHANCHTOW-YCVDISMOSA-N -1 0 462.495 0.705 10 0 in-vitro JCAERM C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000077293687 525915290 /nfs/dbraw/zinc/91/52/90/525915290.db2.gz JLYJQBHANCHTOW-PVIMAEMXSA-N -1 0 462.495 0.705 10 0 in-vitro JCAERM 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