smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2[nH+]c3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1 ZINC000005579226 561696713 /nfs/dbraw/zinc/69/67/13/561696713.db2.gz KYEJPEAMBFHDNY-UHFFFAOYSA-N 1 2 502.512 4.639 1 10 KJCFLO COc1cccc(N2CC[NH+](CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@@H]3c3ccc(Cl)cc3)CC2)c1 ZINC000026166374 561769246 /nfs/dbraw/zinc/76/92/46/561769246.db2.gz FKUOOKGYSSHXHE-GGXMVOPNSA-N 1 2 520.073 4.990 1 10 KJCFLO COc1cccc(N2CC[NH+](CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@@H]3c3ccc(Cl)cc3)CC2)c1 ZINC000026166378 561769172 /nfs/dbraw/zinc/76/91/72/561769172.db2.gz FKUOOKGYSSHXHE-UHSQPCAPSA-N 1 2 520.073 4.990 1 10 KJCFLO COc1cccc(N2CC[NH+](CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@H]3c3ccc(Cl)cc3)CC2)c1 ZINC000026166384 561769221 /nfs/dbraw/zinc/76/92/21/561769221.db2.gz FKUOOKGYSSHXHE-LITSAYRRSA-N 1 2 520.073 4.990 1 10 KJCFLO COc1cccc(N2CC[NH+](CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@H]3c3ccc(Cl)cc3)CC2)c1 ZINC000026166389 561769194 /nfs/dbraw/zinc/76/91/94/561769194.db2.gz FKUOOKGYSSHXHE-WNJJXGMVSA-N 1 2 520.073 4.990 1 10 KJCFLO Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cc[nH+]c6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027985865 561892201 /nfs/dbraw/zinc/89/22/01/561892201.db2.gz FJRMMAXAOMPWAO-CYTLCNBWSA-N 1 2 662.578 4.748 1 10 KJCFLO Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cc[nH+]c6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027985873 561892206 /nfs/dbraw/zinc/89/22/06/561892206.db2.gz FJRMMAXAOMPWAO-CPBHLAHYSA-N 1 2 662.578 4.748 1 10 KJCFLO O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cc[nH+]c5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000027990419 561892933 /nfs/dbraw/zinc/89/29/33/561892933.db2.gz SYFMMSMBPWOTFW-AKGWNBJDSA-N 1 2 648.551 4.738 1 10 KJCFLO O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@](Cn5cc[nH+]c5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000027990426 561892991 /nfs/dbraw/zinc/89/29/91/561892991.db2.gz SYFMMSMBPWOTFW-NSJVFKKDSA-N 1 2 648.551 4.738 1 10 KJCFLO O=C(CN(CC[N@@H+](CC(=O)OCc1ccccc1)Cc1ccccc1O)Cc1ccccc1O)OCc1ccccc1 ZINC000028237037 561909914 /nfs/dbraw/zinc/90/99/14/561909914.db2.gz RCKLNTBCLPODFK-UHFFFAOYSA-N 1 2 568.670 4.889 1 10 KJCFLO O=C(CN(CC[N@H+](CC(=O)OCc1ccccc1)Cc1ccccc1O)Cc1ccccc1O)OCc1ccccc1 ZINC000028237037 561909912 /nfs/dbraw/zinc/90/99/12/561909912.db2.gz RCKLNTBCLPODFK-UHFFFAOYSA-N 1 2 568.670 4.889 1 10 KJCFLO CCCCCOC(=O)CN(CC[N@@H+](CC(=O)OCCCCC)Cc1ccccc1O)Cc1ccccc1O ZINC000028238967 561910243 /nfs/dbraw/zinc/91/02/43/561910243.db2.gz KTPHTVBUSKLNQU-UHFFFAOYSA-N 1 2 528.690 4.869 1 10 KJCFLO CCCCCOC(=O)CN(CC[N@H+](CC(=O)OCCCCC)Cc1ccccc1O)Cc1ccccc1O ZINC000028238967 561910242 /nfs/dbraw/zinc/91/02/42/561910242.db2.gz KTPHTVBUSKLNQU-UHFFFAOYSA-N 1 2 528.690 4.869 1 10 KJCFLO O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OCC[NH+]2CCOCC2)cc1)N=NC1C(=O)Nc2ccccc21 ZINC000028529371 561934052 /nfs/dbraw/zinc/93/40/52/561934052.db2.gz FLCFJWQGRBDSBF-QNEJGDQOSA-N 1 2 598.081 4.744 1 10 KJCFLO Oc1ccccc1CNc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)c[nH+]1 ZINC000029046794 561992967 /nfs/dbraw/zinc/99/29/67/561992967.db2.gz ICPARACUFIJBAS-LJAQVGFWSA-N 1 2 529.547 4.903 1 10 KJCFLO Oc1ccccc1CNc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)c[nH+]1 ZINC000029046797 561992982 /nfs/dbraw/zinc/99/29/82/561992982.db2.gz ICPARACUFIJBAS-GDLZYMKVSA-N 1 2 529.547 4.903 1 10 KJCFLO CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2cc[nH+]c2)nc1CSc1ccc(OC)c(OC)c1 ZINC000040380331 562073479 /nfs/dbraw/zinc/07/34/79/562073479.db2.gz SDGPRDQGSPLZMW-UHFFFAOYSA-N 1 2 509.584 4.680 1 10 KJCFLO C[C@@H](c1ccncc1)[NH+]1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Br)CC1 ZINC000049054837 562663890 /nfs/dbraw/zinc/66/38/90/562663890.db2.gz HIITXBGCPLLMTN-KRWDZBQOSA-N 1 2 506.452 4.732 1 10 KJCFLO C[C@H](c1ccncc1)[NH+]1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Br)CC1 ZINC000049054840 562663851 /nfs/dbraw/zinc/66/38/51/562663851.db2.gz HIITXBGCPLLMTN-QGZVFWFLSA-N 1 2 506.452 4.732 1 10 KJCFLO O=C(NCCC[N@@H+]1CCCC(F)(F)C1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000049872464 562690018 /nfs/dbraw/zinc/69/00/18/562690018.db2.gz LYOJTYWAJDNBJG-UHFFFAOYSA-N 1 2 556.635 4.961 1 10 KJCFLO O=C(NCCC[N@H+]1CCCC(F)(F)C1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000049872464 562690017 /nfs/dbraw/zinc/69/00/17/562690017.db2.gz LYOJTYWAJDNBJG-UHFFFAOYSA-N 1 2 556.635 4.961 1 10 KJCFLO O=C(NCCC[N@@H+]1CCC[C@H](F)C1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000049877933 562690383 /nfs/dbraw/zinc/69/03/83/562690383.db2.gz GOZNVRMZHQLGIB-QFIPXVFZSA-N 1 2 538.645 4.664 1 10 KJCFLO O=C(NCCC[N@H+]1CCC[C@H](F)C1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000049877933 562690382 /nfs/dbraw/zinc/69/03/82/562690382.db2.gz GOZNVRMZHQLGIB-QFIPXVFZSA-N 1 2 538.645 4.664 1 10 KJCFLO O=C(NCCC[N@@H+]1CCC[C@@H](F)C1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000049877935 562690364 /nfs/dbraw/zinc/69/03/64/562690364.db2.gz GOZNVRMZHQLGIB-JOCHJYFZSA-N 1 2 538.645 4.664 1 10 KJCFLO O=C(NCCC[N@H+]1CCC[C@@H](F)C1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000049877935 562690363 /nfs/dbraw/zinc/69/03/63/562690363.db2.gz GOZNVRMZHQLGIB-JOCHJYFZSA-N 1 2 538.645 4.664 1 10 KJCFLO CCOC(=O)c1c(C[S@@](=O)c2ccc(F)c(F)c2)n(C)c2cc(Br)c(O)c(Cn3cc[nH+]c3C)c21 ZINC000059422427 562702029 /nfs/dbraw/zinc/70/20/29/562702029.db2.gz CSXGPPHJUHQYNZ-DHUJRADRSA-N 1 2 566.424 4.962 1 10 KJCFLO CCOC(=O)c1c(C[S@](=O)c2ccc(F)c(F)c2)n(C)c2cc(Br)c(O)c(Cn3cc[nH+]c3C)c21 ZINC000059422429 562702026 /nfs/dbraw/zinc/70/20/26/562702026.db2.gz CSXGPPHJUHQYNZ-PGUFJCEWSA-N 1 2 566.424 4.962 1 10 KJCFLO Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/N=N/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000073141319 562733732 /nfs/dbraw/zinc/73/37/32/562733732.db2.gz SBMAEJKUHNXVGG-XQQUEIPISA-N 1 2 633.713 4.894 1 10 KJCFLO CCCN(CCC)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)C[NH+](CCC)CCC)cccc1C2=O ZINC000073280212 562737414 /nfs/dbraw/zinc/73/74/14/562737414.db2.gz MFBOAJCPWFEDRH-UHFFFAOYSA-N 1 2 520.674 4.583 1 10 KJCFLO Cc1cc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)N5CC[NH+](CCO)CC5)ccc(Cl)c34)cc2)no1 ZINC000073353626 562738357 /nfs/dbraw/zinc/73/83/57/562738357.db2.gz OVHIUNRMDHFMQG-UHFFFAOYSA-N 1 2 621.119 4.632 1 10 KJCFLO Cc1cc(C)nc(NS(=O)(=O)c2ccc(N[NH+]=c3c4ccccc4[nH]c4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc43)cc2)n1 ZINC000082186442 562742469 /nfs/dbraw/zinc/74/24/69/562742469.db2.gz KEBNCKUSOZYVCY-UHFFFAOYSA-N 1 2 668.761 4.934 1 10 KJCFLO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNc3c4ccccc4[nH+]c4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc34)cc2)n1 ZINC000082186442 562742468 /nfs/dbraw/zinc/74/24/68/562742468.db2.gz KEBNCKUSOZYVCY-UHFFFAOYSA-N 1 2 668.761 4.934 1 10 KJCFLO COc1cc(CCC(=O)[C@H]([C@H](O)CCc2ccc(O)c3c2CCCO3)C2(c3cc[nH+]c(N)c3)CCCC2)cc(O)c1O ZINC000085625816 560069356 /nfs/dbraw/zinc/06/93/56/560069356.db2.gz NJMZTYYVXHNTHF-FYBSXPHGSA-N 1 2 576.690 4.738 1 10 biogenic,in-vitro KJCFLO COc1cc(CC[C@@H](O)[C@@H](Cc2cc[nH+]c(N)c2)C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)ccc1O ZINC000085625855 560069236 /nfs/dbraw/zinc/06/92/36/560069236.db2.gz PDEIBUCIVUPQEQ-JWQCQUIFSA-N 1 2 566.695 4.959 1 10 biogenic,in-vitro KJCFLO COc1cc(CC[C@@H](O)[C@@H](Cc2cc[nH+]c(N)c2)C(=O)CCc2cc(O)c(O)c(OC3CCCCC3)c2)ccc1O ZINC000085625879 560069282 /nfs/dbraw/zinc/06/92/82/560069282.db2.gz DHRHUOMMGFROGW-JWQCQUIFSA-N 1 2 564.679 4.855 1 10 biogenic,in-vitro KJCFLO CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(CN5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000095551969 562760502 /nfs/dbraw/zinc/76/05/02/562760502.db2.gz JIJQRBWJNKPMEO-FTJVUQKVSA-N 1 2 809.954 4.502 1 10 KJCFLO CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(CN5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000095551970 562760477 /nfs/dbraw/zinc/76/04/77/562760477.db2.gz JIJQRBWJNKPMEO-CLDSWTTDSA-N 1 2 809.954 4.502 1 10 KJCFLO [NH3+]c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000137337502 562831442 /nfs/dbraw/zinc/83/14/42/562831442.db2.gz XTWNAMDDCDZPGP-GGXMVOPNSA-N 1 2 581.504 4.841 1 10 KJCFLO [NH3+]c1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000137337570 562831428 /nfs/dbraw/zinc/83/14/28/562831428.db2.gz XTWNAMDDCDZPGP-LITSAYRRSA-N 1 2 581.504 4.841 1 10 KJCFLO [NH3+]c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000137337636 562831452 /nfs/dbraw/zinc/83/14/52/562831452.db2.gz XTWNAMDDCDZPGP-UHSQPCAPSA-N 1 2 581.504 4.841 1 10 KJCFLO COc1cc2c(cc1OCCC[NH+]1CCOCC1)nccc2Oc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1F ZINC000150603787 562847453 /nfs/dbraw/zinc/84/74/53/562847453.db2.gz PQNPOENKAKBBNV-NJNXFGOHSA-N 1 2 641.656 4.855 1 10 KJCFLO COc1cc2c(cc1OCCC[NH+]1CCOCC1)nccc2Oc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1F ZINC000150603799 562847495 /nfs/dbraw/zinc/84/74/95/562847495.db2.gz MGBODZZVDVCLNT-LKUDQCMESA-N 1 2 659.646 4.994 1 10 KJCFLO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)nccc2Oc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1F ZINC000150603825 562847505 /nfs/dbraw/zinc/84/75/05/562847505.db2.gz AUGIDNOCFWPPSR-XTCLZLMSSA-N 1 2 654.699 4.770 1 10 KJCFLO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)nccc2Oc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1F ZINC000150604209 562847567 /nfs/dbraw/zinc/84/75/67/562847567.db2.gz DCMNHPCOZSPBRA-YYADALCUSA-N 1 2 672.689 4.909 1 10 KJCFLO CC(C)Oc1ccc(N2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1NC(=O)c1cnccn1 ZINC000169346749 562861881 /nfs/dbraw/zinc/86/18/81/562861881.db2.gz BCMDPMFBXCBQIA-UHFFFAOYSA-N 1 2 510.436 4.601 1 10 KJCFLO COc1ccc(N2CC[NH+](CC(=O)N3CCN(c4nnc(-c5ccc(Cl)cc5)c(-c5ccc(Cl)cc5)n4)CC3)CC2)cc1 ZINC000200021810 562873318 /nfs/dbraw/zinc/87/33/18/562873318.db2.gz NXJCEXUJDIZLLX-UHFFFAOYSA-N 1 2 618.569 4.992 1 10 KJCFLO COc1cc(-c2c3c(c(=O)oc4c3cc(OC)c(O)c4C[NH+]3CCOCC3)n3ccc4cc(O)c(OC)cc4c23)ccc1O ZINC000299826738 562883997 /nfs/dbraw/zinc/88/39/97/562883997.db2.gz NGBFCTJKNMSUCW-UHFFFAOYSA-N 1 2 598.608 4.994 1 10 KJCFLO CC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCC[NH+]4CCN(C(=O)OC(C)(C)C)CC4)ccc32)CC1 ZINC000299833480 562886166 /nfs/dbraw/zinc/88/61/66/562886166.db2.gz YFGZGGREZQHOHB-UHFFFAOYSA-N 1 2 678.875 4.847 1 10 KJCFLO CC(C)(C)OC(=O)N1CC[NH+](CCOc2ccc3c(c2)CN2CN3Cc3cc(OCC[NH+]4CCN(C(=O)OC(C)(C)C)CC4)ccc32)CC1 ZINC000299833480 562886165 /nfs/dbraw/zinc/88/61/65/562886165.db2.gz YFGZGGREZQHOHB-UHFFFAOYSA-N 1 2 678.875 4.847 1 10 KJCFLO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C[NH+](C)C)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844141 562889136 /nfs/dbraw/zinc/88/91/36/562889136.db2.gz MLCFJDJPAIZRMR-KQNUVDABSA-N 1 2 754.874 4.816 1 10 KJCFLO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C[NH+](C)C)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844142 562889134 /nfs/dbraw/zinc/88/91/34/562889134.db2.gz MLCFJDJPAIZRMR-LJPVAMGGSA-N 1 2 754.874 4.816 1 10 KJCFLO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C[NH+](C)C)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844143 562889181 /nfs/dbraw/zinc/88/91/81/562889181.db2.gz MLCFJDJPAIZRMR-QDMUFACWSA-N 1 2 754.874 4.816 1 10 KJCFLO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C[NH+](C)C)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844144 562889153 /nfs/dbraw/zinc/88/91/53/562889153.db2.gz MLCFJDJPAIZRMR-WXNACNMUSA-N 1 2 754.874 4.816 1 10 KJCFLO Cn1cc[nH+]c1/C=C1/C(=O)Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc21 ZINC000653872521 562916475 /nfs/dbraw/zinc/91/64/75/562916475.db2.gz QKCQRPGKINNWFK-QYZZTEPHSA-N 1 2 620.616 4.511 1 10 KJCFLO COc1ccc(C[N@@H+](C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095570722 562768452 /nfs/dbraw/zinc/76/84/52/562768452.db2.gz HLAXWBUNQRUQJP-UMDYSXRGSA-N 1 2 555.760 4.689 3 10 KJCFLO COc1ccc(C[N@H+](C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095570722 562768451 /nfs/dbraw/zinc/76/84/51/562768451.db2.gz HLAXWBUNQRUQJP-UMDYSXRGSA-N 1 2 555.760 4.689 3 10 KJCFLO