smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000003666308 552409007 /nfs/dbraw/zinc/40/90/07/552409007.db2.gz UJZPOFAPDJBVQD-JCAJYURWSA-N 0 1 525.539 2.429 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000003666310 552409033 /nfs/dbraw/zinc/40/90/33/552409033.db2.gz UJZPOFAPDJBVQD-JAORQVBISA-N 0 1 525.539 2.429 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 ZINC000016682332 553572235 /nfs/dbraw/zinc/57/22/35/553572235.db2.gz LINOLDWXFIVCFM-CFINBHSISA-N 0 1 501.542 2.482 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 ZINC000016682333 553572229 /nfs/dbraw/zinc/57/22/29/553572229.db2.gz LINOLDWXFIVCFM-FJJYYWMZSA-N 0 1 501.542 2.482 40 5 KEBBMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000020034730 553667458 /nfs/dbraw/zinc/66/74/58/553667458.db2.gz ZNQZDPMGLBTGHZ-UHFFFAOYSA-N 0 1 505.534 2.195 40 5 KEBBMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000044900479 554308757 /nfs/dbraw/zinc/30/87/57/554308757.db2.gz YALIPFVCVHNWGS-UHFFFAOYSA-N 0 1 505.534 2.195 40 5 KEBBMN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O ZINC000060028626 554494088 /nfs/dbraw/zinc/49/40/88/554494088.db2.gz IVYFSTINLFOYTE-UHFFFAOYSA-N 0 1 535.560 2.204 40 5 KEBBMN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(C)(=O)=O ZINC000060028750 554495095 /nfs/dbraw/zinc/49/50/95/554495095.db2.gz SRRJIJYNSFLGPK-UHFFFAOYSA-N 0 1 564.602 2.216 40 5 KEBBMN Cc1c2c(ccc1Cl)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2 ZINC000103522457 555427294 /nfs/dbraw/zinc/42/72/94/555427294.db2.gz UTOXIFKEGRUGKK-OMKFPNQOSA-N 0 1 532.340 2.401 40 5 KEBBMN Cc1c2c(ccc1Cl)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2 ZINC000103522462 555427198 /nfs/dbraw/zinc/42/71/98/555427198.db2.gz UTOXIFKEGRUGKK-ZFTZODIFSA-N 0 1 532.340 2.401 40 5 KEBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000105303280 571392761 /nfs/dbraw/zinc/39/27/61/571392761.db2.gz SGXDAARUGDNCBN-UHFFFAOYSA-N 0 1 542.618 2.097 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000105497131 571405298 /nfs/dbraw/zinc/40/52/98/571405298.db2.gz XPSWPQKLQBHMPI-VMOHIOPYSA-N 0 1 555.565 2.438 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000105497133 571405438 /nfs/dbraw/zinc/40/54/38/571405438.db2.gz XPSWPQKLQBHMPI-IYMWYRQMSA-N 0 1 555.565 2.438 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000105497628 571405596 /nfs/dbraw/zinc/40/55/96/571405596.db2.gz YPWSFZMOABRMTG-VMOHIOPYSA-N 0 1 555.565 2.438 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000105497631 571405519 /nfs/dbraw/zinc/40/55/19/571405519.db2.gz YPWSFZMOABRMTG-IYMWYRQMSA-N 0 1 555.565 2.438 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000105501157 571406671 /nfs/dbraw/zinc/40/66/71/571406671.db2.gz OFLZGCNORBAORL-WQLLJXGDSA-N 0 1 539.522 2.149 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000105501159 571406663 /nfs/dbraw/zinc/40/66/63/571406663.db2.gz OFLZGCNORBAORL-YOGOOIESSA-N 0 1 539.522 2.149 40 5 KEBBMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)n1 ZINC000139693143 571453497 /nfs/dbraw/zinc/45/34/97/571453497.db2.gz SQCKWPFDEISUSW-UHFFFAOYSA-N 0 1 534.576 2.207 40 5 KEBBMN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O ZINC000140078275 571454905 /nfs/dbraw/zinc/45/49/05/571454905.db2.gz BQQOHSDNHLFEBK-UHFFFAOYSA-N 0 1 535.560 2.204 40 5 KEBBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)cc2)n1 ZINC000215927683 571588216 /nfs/dbraw/zinc/58/82/16/571588216.db2.gz CZPSHOHCPDRMEY-UHFFFAOYSA-N 0 1 534.576 2.207 40 5 KEBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000408574593 572259787 /nfs/dbraw/zinc/25/97/87/572259787.db2.gz SLBAOFZXWDHSQE-UHFFFAOYSA-N 0 1 542.618 2.097 40 5 KEBBMN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408934012 1066209290 /nfs/dbraw/zinc/20/92/90/1066209290.db2.gz KSIRNPRIETUYDO-PBDXZUMESA-N 0 1 555.565 2.438 40 5 KEBBMN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408934018 1066392204 /nfs/dbraw/zinc/39/22/04/1066392204.db2.gz KSIRNPRIETUYDO-ZXJHQIPZSA-N 0 1 555.565 2.438 40 5 KEBBMN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCN(C)CC4)c(=O)n32)cc1OCC ZINC000408937578 1066394207 /nfs/dbraw/zinc/39/42/07/1066394207.db2.gz GXDDEENTHHIXMN-IEMMCJMXSA-N 0 1 607.689 2.476 40 5 KEBBMN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCN(C)CC4)c(=O)n32)cc1OCC ZINC000408937580 1066209417 /nfs/dbraw/zinc/20/94/17/1066209417.db2.gz GXDDEENTHHIXMN-NLXUKWATSA-N 0 1 607.689 2.476 40 5 KEBBMN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(N5CCN(C)CC5)ccc4[N+](=O)[O-])c(=O)n32)cc1OCC ZINC000408956790 1066395568 /nfs/dbraw/zinc/39/55/68/1066395568.db2.gz ZQGKBMKLEKAKBF-IEMMCJMXSA-N 0 1 607.689 2.476 40 5 KEBBMN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(N5CCN(C)CC5)ccc4[N+](=O)[O-])c(=O)n32)cc1OCC ZINC000408956794 1066395529 /nfs/dbraw/zinc/39/55/29/1066395529.db2.gz ZQGKBMKLEKAKBF-NLXUKWATSA-N 0 1 607.689 2.476 40 5 KEBBMN CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n21 ZINC000408970611 1066397374 /nfs/dbraw/zinc/39/73/74/1066397374.db2.gz JGMSTXIJTXEHSA-FJWZAKCXSA-N 0 1 599.618 2.455 40 5 KEBBMN CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n21 ZINC000408970612 1066397265 /nfs/dbraw/zinc/39/72/65/1066397265.db2.gz JGMSTXIJTXEHSA-RQLGBQGVSA-N 0 1 599.618 2.455 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409035111 1066211660 /nfs/dbraw/zinc/21/16/60/1066211660.db2.gz IVISCWHXEKYONG-FWESEHMYSA-N 0 1 679.752 2.409 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409035113 1066211714 /nfs/dbraw/zinc/21/17/14/1066211714.db2.gz IVISCWHXEKYONG-OINPTKSXSA-N 0 1 679.752 2.409 40 5 KEBBMN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)sc2=N1 ZINC000409040237 1066400713 /nfs/dbraw/zinc/40/07/13/1066400713.db2.gz HOXJRWPJRNBUDR-IVNHJSRESA-N 0 1 547.637 2.458 40 5 KEBBMN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)sc2=N1 ZINC000409040248 1066211692 /nfs/dbraw/zinc/21/16/92/1066211692.db2.gz HOXJRWPJRNBUDR-PBMMVTTKSA-N 0 1 547.637 2.458 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409044169 1066400249 /nfs/dbraw/zinc/40/02/49/1066400249.db2.gz OECSOORHJYKORV-GOWBIRFASA-N 0 1 627.628 2.371 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409044170 1066400259 /nfs/dbraw/zinc/40/02/59/1066400259.db2.gz OECSOORHJYKORV-VCDQAHEJSA-N 0 1 627.628 2.371 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409048884 1066400632 /nfs/dbraw/zinc/40/06/32/1066400632.db2.gz PIOPFTJVICUZIK-FWESEHMYSA-N 0 1 679.752 2.409 40 5 KEBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409048887 1066400756 /nfs/dbraw/zinc/40/07/56/1066400756.db2.gz PIOPFTJVICUZIK-OINPTKSXSA-N 0 1 679.752 2.409 40 5 KEBBMN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])sc2=N1 ZINC000409050205 1066401530 /nfs/dbraw/zinc/40/15/30/1066401530.db2.gz SNLZUGSLDAQUCL-IVNHJSRESA-N 0 1 547.637 2.458 40 5 KEBBMN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])sc2=N1 ZINC000409050206 1066212427 /nfs/dbraw/zinc/21/24/27/1066212427.db2.gz SNLZUGSLDAQUCL-PBMMVTTKSA-N 0 1 547.637 2.458 40 5 KEBBMN