smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3cc(Br)ccc3O)[NH2+]2)cc1 ZINC000002933906 562926172 /nfs/dbraw/zinc/92/61/72/562926172.db2.gz LTFYIDNLJLRFPM-RDPSFJRHSA-N 1 2 465.347 5.166 1 10 JKCFLO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1 ZINC000026841900 563036776 /nfs/dbraw/zinc/03/67/76/563036776.db2.gz XLFPAGZDCCPGNW-UHFFFAOYSA-N 1 2 464.547 5.972 1 10 JKCFLO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000026845020 563037023 /nfs/dbraw/zinc/03/70/23/563037023.db2.gz IMWSLXHEWYYRMA-UHFFFAOYSA-N 1 2 494.573 5.980 1 10 JKCFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](COc3ccc(N4CCCCC4)cc3)O2)c(Cl)c1 ZINC000028568608 563070154 /nfs/dbraw/zinc/07/01/54/563070154.db2.gz HTACOOJQQCGHSS-DHLKQENFSA-N 1 2 488.415 5.528 1 10 JKCFLO C[C@@H]1[NH+]=C(c2ccccc2Cl)c2c(NN=C3C(=O)C=Cc4ccccc43)cccc2NC1=O ZINC000029125564 563094822 /nfs/dbraw/zinc/09/48/22/563094822.db2.gz YCEWTYYXCGJDPL-MXUFBXLUSA-N 1 2 454.917 6.792 1 10 JKCFLO C[C@H]1[NH+]=C(c2ccccc2Cl)c2c(NN=C3C(=O)C=Cc4ccccc43)cccc2NC1=O ZINC000029125565 563094849 /nfs/dbraw/zinc/09/48/49/563094849.db2.gz YCEWTYYXCGJDPL-HHTGOCALSA-N 1 2 454.917 6.792 1 10 JKCFLO COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc[nH+]3)CC2(C)C)cc1 ZINC000053199537 563205185 /nfs/dbraw/zinc/20/51/85/563205185.db2.gz IKMIBOYNXZGHRL-UHFFFAOYSA-N 1 2 459.638 5.940 1 10 JKCFLO Cc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3cc(Br)ccc3O)[NH2+]2)cc1 ZINC000002933904 562926136 /nfs/dbraw/zinc/92/61/36/562926136.db2.gz LTFYIDNLJLRFPM-YKSBVNFPSA-N 1 2 465.347 5.166 1 10 JKCFLO COC(=O)c1cccc(-c2ccc(NCc3c[nH+]cn3Cc3ccc(N)cc3)cc2-c2ccccc2)c1 ZINC000013471854 562965703 /nfs/dbraw/zinc/96/57/03/562965703.db2.gz DSJFCKLBBJUVIN-UHFFFAOYSA-N 1 2 488.591 6.246 1 10 JKCFLO CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1 ZINC000026837661 563036668 /nfs/dbraw/zinc/03/66/68/563036668.db2.gz YATPAAKZLGAPEK-UHFFFAOYSA-N 1 2 450.520 5.582 1 10 JKCFLO CCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3c(C)c(C)ccc23)c(OC)c1 ZINC000026843805 563037010 /nfs/dbraw/zinc/03/70/10/563037010.db2.gz RZEXTFWOQZAPHI-UHFFFAOYSA-N 1 2 480.546 5.427 1 10 JKCFLO CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000026935433 563037437 /nfs/dbraw/zinc/03/74/37/563037437.db2.gz JWTSTBXPBZXXDX-UHFFFAOYSA-N 1 2 480.546 5.590 1 10 JKCFLO CNc1cc(NC(=O)OC)ccc1Nc1c2ccc(Br)cc2[nH+]c2c(OC)cccc12 ZINC000029339292 563100905 /nfs/dbraw/zinc/10/09/05/563100905.db2.gz BPBLUMRKKWKWBF-UHFFFAOYSA-N 1 2 481.350 6.123 1 10 JKCFLO C[C@H](c1ccccc1)[NH+]1CCN(c2c3nc(-c4ccc(N(C)C)cc4)[nH]c3ncc2Cl)CC1 ZINC000049037081 563199079 /nfs/dbraw/zinc/19/90/79/563199079.db2.gz BMJCQIUKICOIHH-GOSISDBHSA-N 1 2 461.013 5.228 1 10 JKCFLO Cc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3cc(Br)ccc3O)[NH2+]2)cc1 ZINC000002933905 562926200 /nfs/dbraw/zinc/92/62/00/562926200.db2.gz LTFYIDNLJLRFPM-GBXCKJPGSA-N 1 2 465.347 5.166 1 10 JKCFLO CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 ZINC000026172007 563023390 /nfs/dbraw/zinc/02/33/90/563023390.db2.gz XKPMRMVKUDKXCU-MWTRTKDXSA-N 1 2 490.475 5.447 1 10 JKCFLO CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=S)Nc1ccc(N=Nc3ccc(N(C)C)cc3)cc1)[N@@H+]2C ZINC000026836473 563036555 /nfs/dbraw/zinc/03/65/55/563036555.db2.gz YFRYSHSHJHHONT-RHIXVBKLSA-N 1 2 495.649 5.296 1 10 JKCFLO CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=S)Nc1ccc(N=Nc3ccc(N(C)C)cc3)cc1)[N@H+]2C ZINC000026836473 563036556 /nfs/dbraw/zinc/03/65/56/563036556.db2.gz YFRYSHSHJHHONT-RHIXVBKLSA-N 1 2 495.649 5.296 1 10 JKCFLO O=[N+]([O-])c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000026837817 563036613 /nfs/dbraw/zinc/03/66/13/563036613.db2.gz OSOZNTDXCKLJSP-UHFFFAOYSA-N 1 2 470.510 5.841 1 10 JKCFLO CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000026935441 563037470 /nfs/dbraw/zinc/03/74/70/563037470.db2.gz YXUVLXHTGWVBND-UHFFFAOYSA-N 1 2 466.519 5.200 1 10 JKCFLO C[C@@H]1[NH+]=C(c2ccccc2Cl)c2c(NN=C3C=CC(=O)c4ccccc43)cccc2NC1=O ZINC000029125562 563094836 /nfs/dbraw/zinc/09/48/36/563094836.db2.gz ZYKDWJUSPMNVRZ-MXUFBXLUSA-N 1 2 454.917 6.792 1 10 JKCFLO CN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)c1cccc[nH+]1 ZINC000029219920 563098744 /nfs/dbraw/zinc/09/87/44/563098744.db2.gz OGZHCKXYCMLWJI-UHFFFAOYSA-N 1 2 482.628 6.497 1 10 JKCFLO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(OC)cccc12 ZINC000029469668 563104556 /nfs/dbraw/zinc/10/45/56/563104556.db2.gz SNVGXXPNPOAEDM-UHFFFAOYSA-N 1 2 456.955 5.207 1 10 JKCFLO C[C@@H](c1ccccc1)[NH+]1CCN(c2c3nc(-c4ccc(N(C)C)cc4)[nH]c3ncc2Cl)CC1 ZINC000049037079 563199100 /nfs/dbraw/zinc/19/91/00/563199100.db2.gz BMJCQIUKICOIHH-SFHVURJKSA-N 1 2 461.013 5.228 1 10 JKCFLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2[nH+]c2c(C)c(C)ccc12 ZINC000005008976 562933834 /nfs/dbraw/zinc/93/38/34/562933834.db2.gz OZVMFMRJWGEXCQ-UHFFFAOYSA-N 1 2 466.519 5.037 1 10 JKCFLO COP(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3cc(S(C)(=O)=O)ccc32)cc1)OC ZINC000026001570 563021354 /nfs/dbraw/zinc/02/13/54/563021354.db2.gz ORJDMZVYPQGGDC-UHFFFAOYSA-N 1 2 471.475 5.348 1 10 JKCFLO CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 ZINC000026172002 563023445 /nfs/dbraw/zinc/02/34/45/563023445.db2.gz XKPMRMVKUDKXCU-QMHKHESXSA-N 1 2 490.475 5.447 1 10 JKCFLO CCC(=O)N(c1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3c(C)cccc23)cc1)S(C)(=O)=O ZINC000026836293 563036574 /nfs/dbraw/zinc/03/65/74/563036574.db2.gz RUZNNXGGYQETLE-UHFFFAOYSA-N 1 2 478.530 5.051 1 10 JKCFLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2[nH+]c2c(C)c([N+](=O)[O-])ccc12 ZINC000026936575 563037561 /nfs/dbraw/zinc/03/75/61/563037561.db2.gz CLKJWPICHMNXSH-UHFFFAOYSA-N 1 2 466.519 5.037 1 10 JKCFLO CCOc1cc(C)c(Nc2cc[nH+]c(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C(C)C ZINC000053184385 563205134 /nfs/dbraw/zinc/20/51/34/563205134.db2.gz VNDPXVQUPZITOZ-UHFFFAOYSA-N 1 2 489.664 6.165 1 10 JKCFLO COc1ccc(N2CCN(c3nc(Nc4cc(-c5ccccc5)ccc4C)cc[nH+]3)CC2(C)C)cc1 ZINC000053184465 563205150 /nfs/dbraw/zinc/20/51/50/563205150.db2.gz IIMRPLRPRGUCPX-UHFFFAOYSA-N 1 2 479.628 6.309 1 10 JKCFLO CCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3c(C)cccc23)c(OC)c1 ZINC000026840101 563036771 /nfs/dbraw/zinc/03/67/71/563036771.db2.gz TYYLNUBFXVALTM-UHFFFAOYSA-N 1 2 466.519 5.118 1 10 JKCFLO C[C@@H]1[NH+]=C(c2ccccc2Cl)c2c(NN=C3C=CC(=O)C=C3Br)cccc2NC1=O ZINC000029125474 563094743 /nfs/dbraw/zinc/09/47/43/563094743.db2.gz GGWGAEPFCVYRDI-MYPJCRPXSA-N 1 2 483.753 6.402 1 10 JKCFLO C[C@H]1[NH+]=C(c2ccccc2Cl)c2c(NN=C3C=CC(=O)c4ccccc43)cccc2NC1=O ZINC000029125563 563094834 /nfs/dbraw/zinc/09/48/34/563094834.db2.gz ZYKDWJUSPMNVRZ-HHTGOCALSA-N 1 2 454.917 6.792 1 10 JKCFLO COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4Cl)cc[nH+]3)CC2(C)C)cc1 ZINC000053175189 563205164 /nfs/dbraw/zinc/20/51/64/563205164.db2.gz IHRWOVFZDQEOFB-UHFFFAOYSA-N 1 2 480.056 6.285 1 10 JKCFLO Cc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3cc(Br)ccc3O)[NH2+]2)cc1 ZINC000002933903 562926141 /nfs/dbraw/zinc/92/61/41/562926141.db2.gz LTFYIDNLJLRFPM-HYBUGGRVSA-N 1 2 465.347 5.166 1 10 JKCFLO CCCCCNC(=O)Nc1cc(OCCCn2c[nH+]c(-c3ccccc3)c2C)ccc1N(C)C ZINC000013827615 562998703 /nfs/dbraw/zinc/99/87/03/562998703.db2.gz CXZWCIQHJJIWSH-UHFFFAOYSA-N 1 2 463.626 5.705 1 10 JKCFLO CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 ZINC000026172009 563023454 /nfs/dbraw/zinc/02/34/54/563023454.db2.gz XKPMRMVKUDKXCU-HJPURHCSSA-N 1 2 490.475 5.447 1 10 JKCFLO CCCc1c2c(ccc1OCCCCOc1ccc(-c3nn[nH]n3)cc1)[N@@H+](CC(C)(C)C)CC2 ZINC000028455616 563063974 /nfs/dbraw/zinc/06/39/74/563063974.db2.gz VTODOCUPFWEJSA-UHFFFAOYSA-N 1 2 463.626 5.466 1 10 JKCFLO CCCc1c2c(ccc1OCCCCOc1ccc(-c3nn[nH]n3)cc1)[N@H+](CC(C)(C)C)CC2 ZINC000028455616 563063975 /nfs/dbraw/zinc/06/39/75/563063975.db2.gz VTODOCUPFWEJSA-UHFFFAOYSA-N 1 2 463.626 5.466 1 10 JKCFLO O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccccc3)cc3[nH+]c4ccccc4n3c21 ZINC000028819609 563080514 /nfs/dbraw/zinc/08/05/14/563080514.db2.gz UPGVXSJBBFEMMG-CCEZHUSRSA-N 1 2 495.538 6.313 1 10 JKCFLO COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1Cl ZINC000029125071 563094526 /nfs/dbraw/zinc/09/45/26/563094526.db2.gz ABYKBPANWQPQAC-IYBDPMFKSA-N 1 2 492.066 5.065 1 10 JKCFLO CCOC(=O)c1c2ccc(C[NH2+]C3CCCCC3)c(O)c2sc1NC(=O)c1ccccc1 ZINC000045202283 563178574 /nfs/dbraw/zinc/17/85/74/563178574.db2.gz XHMISPXJPBKCQU-UHFFFAOYSA-N 1 2 452.576 5.458 1 10 JKCFLO CCOc1cc(C)c(Nc2cc[nH+]c(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C ZINC000053184379 563205116 /nfs/dbraw/zinc/20/51/16/563205116.db2.gz UCNRFSAPXDVXBW-UHFFFAOYSA-N 1 2 461.610 5.350 1 10 JKCFLO Nc1cc2c(cccc2NC(=O)NCc2ccc(N3[C@H]4CC[C@@H]3CCC4)c(C(F)(F)F)c2)c[nH+]1 ZINC000014973501 563010064 /nfs/dbraw/zinc/01/00/64/563010064.db2.gz OAJMGASRCHZLLA-HDICACEKSA-N 1 2 469.511 5.679 1 10 JKCFLO CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 ZINC000026171998 563023425 /nfs/dbraw/zinc/02/34/25/563023425.db2.gz XKPMRMVKUDKXCU-WAIKUNEKSA-N 1 2 490.475 5.447 1 10 JKCFLO CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1 ZINC000026840502 563036810 /nfs/dbraw/zinc/03/68/10/563036810.db2.gz FQIDKWRVUMTZJT-UHFFFAOYSA-N 1 2 478.574 6.362 1 10 JKCFLO CCCC(=O)N(c1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3c(C)cccc23)cc1)S(C)(=O)=O ZINC000026846648 563037135 /nfs/dbraw/zinc/03/71/35/563037135.db2.gz SREMFCWJAVGVOI-UHFFFAOYSA-N 1 2 492.557 5.441 1 10 JKCFLO Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3C)c3ccc([N+](=O)[O-])cc3[nH+]c2c1C ZINC000026848474 563037266 /nfs/dbraw/zinc/03/72/66/563037266.db2.gz KJIRDRFDUYTOPD-UHFFFAOYSA-N 1 2 450.520 5.337 1 10 JKCFLO COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Cl)cc3[nH+]c12 ZINC000027731946 563050813 /nfs/dbraw/zinc/05/08/13/563050813.db2.gz DQLWFMLYRHWDRA-UHFFFAOYSA-N 1 2 470.982 5.231 1 10 JKCFLO C[C@H]1[NH+]=C(c2ccccc2Cl)c2c(NN=C3C=CC(=O)C=C3Br)cccc2NC1=O ZINC000029125475 563094695 /nfs/dbraw/zinc/09/46/95/563094695.db2.gz GGWGAEPFCVYRDI-RNFPRRLTSA-N 1 2 483.753 6.402 1 10 JKCFLO