smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1C[C@@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000102768773 569823486 /nfs/dbraw/zinc/82/34/86/569823486.db2.gz RNVQQSNUVRKHEQ-PKKBDPGCSA-N 1 1 476.583 3.351 40 10 JGCBMO C[N@H+]1C[C@@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000102768773 569823487 /nfs/dbraw/zinc/82/34/87/569823487.db2.gz RNVQQSNUVRKHEQ-PKKBDPGCSA-N 1 1 476.583 3.351 40 10 JGCBMO COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2=C(C)NCCC[NH+]2CCOCC2)cc1 ZINC000103522339 569835647 /nfs/dbraw/zinc/83/56/47/569835647.db2.gz UHPQVYVGKQFCPJ-PTGBLXJZSA-N 1 1 452.530 3.171 40 10 JGCBMO Cc1ccc(O)c(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257296265 570137267 /nfs/dbraw/zinc/13/72/67/570137267.db2.gz RBZZRUMUEGCUHZ-SANMLTNESA-N 1 1 488.028 3.168 40 10 JGCBMO COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000020227402 555718093 /nfs/dbraw/zinc/71/80/93/555718093.db2.gz MRNXZQNTTXXXDL-MNDPQUGUSA-N 1 1 475.636 3.009 40 10 JGCBMO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(N(C)C)cc4)n3)ccn2)CC1 ZINC000049154947 519590279 /nfs/dbraw/zinc/59/02/79/519590279.db2.gz BIMUWIWZDAWKPR-QHCPKHFHSA-N 1 1 475.597 3.203 40 10 biogenic,in-vitro JGCBMO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(N(C)C)cc4)n3)ccn2)CC1 ZINC000049154947 519590286 /nfs/dbraw/zinc/59/02/86/519590286.db2.gz BIMUWIWZDAWKPR-QHCPKHFHSA-N 1 1 475.597 3.203 40 10 biogenic,in-vitro JGCBMO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)NCCC[NH+]2CCOCC2)C1=O ZINC000008820579 554707657 /nfs/dbraw/zinc/70/76/57/554707657.db2.gz QCPFFLTVHMEHKX-YZUVIAEVSA-N 1 1 473.664 3.453 40 10 JGCBMO C[N@@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000035851547 569716437 /nfs/dbraw/zinc/71/64/37/569716437.db2.gz RNVQQSNUVRKHEQ-DPSWKAHMSA-N 1 1 476.583 3.351 40 10 JGCBMO C[N@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000035851547 569716438 /nfs/dbraw/zinc/71/64/38/569716438.db2.gz RNVQQSNUVRKHEQ-DPSWKAHMSA-N 1 1 476.583 3.351 40 10 JGCBMO C[N@@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013811643 555628414 /nfs/dbraw/zinc/62/84/14/555628414.db2.gz RNVQQSNUVRKHEQ-VWMXVWASSA-N 1 1 476.583 3.351 40 10 JGCBMO C[N@H+]1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013811643 555628419 /nfs/dbraw/zinc/62/84/19/555628419.db2.gz RNVQQSNUVRKHEQ-VWMXVWASSA-N 1 1 476.583 3.351 40 10 JGCBMO NC(=[NH2+])NS(=O)(=O)c1ccc(N=NC2C(=O)[C@@H](c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000104269473 569844317 /nfs/dbraw/zinc/84/43/17/569844317.db2.gz VWKNBEKNYXHRPX-KABLAESSSA-N 1 1 476.518 3.500 40 10 JGCBMO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CC[NH+](C)CC3)C2=O)cc1OC ZINC000020227395 555717984 /nfs/dbraw/zinc/71/79/84/555717984.db2.gz UXJARAQHXWOFLB-SILNSSARSA-N 1 1 477.652 3.239 40 10 JGCBMO O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)NCCC[NH+]1CCOCC1 ZINC000020356362 555786100 /nfs/dbraw/zinc/78/61/00/555786100.db2.gz LPJNRCDQQFNWTI-OBGWFSINSA-N 1 1 468.044 3.160 40 10 JGCBMO Cc1cccc(N2C(=O)/C(=C3\c4ccccc4N(CN4CC[NH+](C)CC4)C3=O)SC2=S)c1 ZINC000020408156 524531254 /nfs/dbraw/zinc/53/12/54/524531254.db2.gz JSRLRSSBENJWTQ-MRCUWXFGSA-N 1 1 464.616 3.323 40 10 JGCBMO NC(=[NH2+])NS(=O)(=O)c1ccc(N=NC2C(=O)[C@@H](c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000104269476 569844301 /nfs/dbraw/zinc/84/43/01/569844301.db2.gz VWKNBEKNYXHRPX-OESNKQGASA-N 1 1 476.518 3.500 40 10 JGCBMO O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000008820510 526431899 /nfs/dbraw/zinc/43/18/99/526431899.db2.gz KJUNFSMLMOQNCJ-JDYKJWHWSA-N 1 1 459.637 3.063 40 10 JGCBMO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000008819880 554706076 /nfs/dbraw/zinc/70/60/76/554706076.db2.gz NWYHITDCJNJTJT-UZYVYHOESA-N 1 1 491.679 3.295 40 10 JGCBMO Cc1ccc(O)c(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257296264 570137368 /nfs/dbraw/zinc/13/73/68/570137368.db2.gz RBZZRUMUEGCUHZ-AREMUKBSSA-N 1 1 488.028 3.168 40 10 JGCBMO CN(C)c1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)cc1 ZINC000035424673 560081093 /nfs/dbraw/zinc/08/10/93/560081093.db2.gz WFEJVPBNJZYBGE-QFIPXVFZSA-N 1 1 475.597 3.236 40 10 biogenic,in-vitro JGCBMO CN(C)c1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)cc1 ZINC000035424673 560081094 /nfs/dbraw/zinc/08/10/94/560081094.db2.gz WFEJVPBNJZYBGE-QFIPXVFZSA-N 1 1 475.597 3.236 40 10 biogenic,in-vitro JGCBMO COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NCCC[NH+]2CCOCC2)cc1 ZINC000101966751 569808445 /nfs/dbraw/zinc/80/84/45/569808445.db2.gz CFZZBOILTRZFEH-LYBHJNIJSA-N 1 1 464.566 3.041 40 10 JGCBMO COc1ccc(N2C(=O)/C(=C3\c4ccccc4N(CN4CC[NH+](C)CC4)C3=O)SC2=S)cc1 ZINC000020220169 555716855 /nfs/dbraw/zinc/71/68/55/555716855.db2.gz QLHFDQHNJOXJHC-MRCUWXFGSA-N 1 1 480.615 3.023 40 10 JGCBMO Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CCCC2=C[C@@H]3C[C@@H](C[N@H+]4CCCC[C@H]34)[C@@H]21 ZINC000008765130 554665649 /nfs/dbraw/zinc/66/56/49/554665649.db2.gz RIUHVCNJKHMQAL-YVXPOVKHSA-N 1 1 464.562 3.477 40 10 JGCBMO O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000008819700 554705692 /nfs/dbraw/zinc/70/56/92/554705692.db2.gz RZRHWRFMERUPLW-ZZEZOPTASA-N 1 1 461.653 3.287 40 10 JGCBMO Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@H]34)[C@@H]21 ZINC000208211166 569874979 /nfs/dbraw/zinc/87/49/79/569874979.db2.gz RIUHVCNJKHMQAL-KUIWHINRSA-N 1 1 464.562 3.477 40 10 JGCBMO C[NH+]1CCN(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)CC1 ZINC000008820181 554706858 /nfs/dbraw/zinc/70/68/58/554706858.db2.gz IQNJVLLBTUAXKM-SDXDJHTJSA-N 1 1 467.060 3.380 40 10 JGCBMO