smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1 ZINC000004510733 552462053 /nfs/dbraw/zinc/46/20/53/552462053.db2.gz PPNMTUTWKOTQHT-XLNRJJMWSA-N 0 3 529.659 4.554 50 10 KJCAHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000008951761 553193811 /nfs/dbraw/zinc/19/38/11/553193811.db2.gz VLYYZHUVJGVZBG-NMWGTECJSA-N 0 3 525.696 4.805 50 10 KJCAHN COc1ccc(N2CCN(c3cc(NCCCN(C)C)c4c5c3noc5-c3ccccc3C4=O)CC2)cc1 ZINC000009612340 553289627 /nfs/dbraw/zinc/28/96/27/553289627.db2.gz LBVZBYZVXVKYMJ-UHFFFAOYSA-N 0 3 511.626 4.738 50 10 KJCAHN COc1ccccc1N1CCN(c2cc(NCCCN(C)C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009612341 553289633 /nfs/dbraw/zinc/28/96/33/553289633.db2.gz JCDJMMVMULDOJQ-UHFFFAOYSA-N 0 3 511.626 4.738 50 10 KJCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018246829 553611036 /nfs/dbraw/zinc/61/10/36/553611036.db2.gz LUDNBEDYZWKYCU-PFBJBMPXSA-N 0 3 508.534 4.865 50 10 KJCAHN COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCCN4CCN(C)CC4)cc2)CCCCC3)c1 ZINC000033114817 553910792 /nfs/dbraw/zinc/91/07/92/553910792.db2.gz ADKRBBZOWGKKMZ-UHFFFAOYSA-N 0 3 500.687 4.789 50 10 KJCAHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1 ZINC000033353133 553923099 /nfs/dbraw/zinc/92/30/99/553923099.db2.gz DMRDVPLWZYLNAN-CLCOLTQESA-N 0 3 555.722 4.814 50 10 KJCAHN COc1cc(NC(=O)Nc2ccc(N3CCCN(Cc4ccc(N(C)C)cc4)CC3)nc2)cc(OC)c1 ZINC000034682130 553985590 /nfs/dbraw/zinc/98/55/90/553985590.db2.gz QZGXGYZWSNZDMZ-UHFFFAOYSA-N 0 3 504.635 4.521 50 10 KJCAHN O=S(=O)(c1ccc(Cl)cc1)N(c1ccc2c(c1)OCO2)C1CCN(Cc2ccccc2O)CC1 ZINC000034683977 553986745 /nfs/dbraw/zinc/98/67/45/553986745.db2.gz BRIHLEQXJFOVSE-UHFFFAOYSA-N 0 3 501.004 4.634 50 10 KJCAHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1 ZINC000038139351 554260141 /nfs/dbraw/zinc/26/01/41/554260141.db2.gz OUXGHOJJHJKXHJ-FXBPSFAMSA-N 0 3 531.725 4.867 50 10 KJCAHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 ZINC000038143370 554265403 /nfs/dbraw/zinc/26/54/03/554265403.db2.gz OUXGHOJJHJKXHJ-HEHNFIMWSA-N 0 3 531.725 4.867 50 10 KJCAHN CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000097951045 553806806 /nfs/dbraw/zinc/80/68/06/553806806.db2.gz JNQILYIPZMHQAX-UHFFFAOYSA-N 0 3 542.661 4.846 50 10 KJCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101130721 554649968 /nfs/dbraw/zinc/64/99/68/554649968.db2.gz LUDNBEDYZWKYCU-VJGNERBWSA-N 0 3 508.534 4.865 50 10 KJCAHN COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)N(Cc3cccc(OC)c3O)C2)cc1 ZINC000101881076 554845911 /nfs/dbraw/zinc/84/59/11/554845911.db2.gz ZTRLULZCBYMWON-SQHAQQRYSA-N 0 3 551.684 4.633 50 10 KJCAHN CCOc1cccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)c1O ZINC000102081084 554875822 /nfs/dbraw/zinc/87/58/22/554875822.db2.gz LSLTYIZRBJHDLF-AMGIVPHBSA-N 0 3 575.710 4.890 50 10 KJCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102749517 555043654 /nfs/dbraw/zinc/04/36/54/555043654.db2.gz LUDNBEDYZWKYCU-ZONZVBGPSA-N 0 3 508.534 4.865 50 10 KJCAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102757643 555049891 /nfs/dbraw/zinc/04/98/91/555049891.db2.gz WJWWTLYHMHXMSD-KKUQBAQOSA-N 0 3 516.554 4.501 50 10 KJCAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102757644 555049941 /nfs/dbraw/zinc/04/99/41/555049941.db2.gz WJWWTLYHMHXMSD-UODIDJSMSA-N 0 3 516.554 4.501 50 10 KJCAHN COc1ccc(N2CCN(c3cc(C(C)(C)C)nc(SCc4cccc(C(=O)NCCN(C)C)c4)n3)CC2)cc1 ZINC000102831178 555078953 /nfs/dbraw/zinc/07/89/53/555078953.db2.gz GEQCRIZXDMGKJT-UHFFFAOYSA-N 0 3 562.784 4.693 50 10 KJCAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102860672 555091012 /nfs/dbraw/zinc/09/10/12/555091012.db2.gz SWBOOCXVDUTPMY-CCDWMCETSA-N 0 3 519.985 4.634 50 10 KJCAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102860676 555090938 /nfs/dbraw/zinc/09/09/38/555090938.db2.gz SWBOOCXVDUTPMY-DSNGMDLFSA-N 0 3 519.985 4.634 50 10 KJCAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C1=O)CCCC2 ZINC000102861277 555091263 /nfs/dbraw/zinc/09/12/63/555091263.db2.gz SCUKSXPNAKBVMB-ISJGIBHGSA-N 0 3 531.634 4.531 50 10 KJCAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C1=O)CCCC2 ZINC000102861280 555091223 /nfs/dbraw/zinc/09/12/23/555091223.db2.gz SCUKSXPNAKBVMB-UBFVSLLYSA-N 0 3 531.634 4.531 50 10 KJCAHN COc1ccccc1N1C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C(=O)N(c2ccccc2OC)C1=S ZINC000103582834 555451576 /nfs/dbraw/zinc/45/15/76/555451576.db2.gz LFBSFGZVRSHWNR-UHFFFAOYSA-N 0 3 556.688 4.507 50 10 KJCAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C1=O)CCCC2 ZINC000170620706 571562595 /nfs/dbraw/zinc/56/25/95/571562595.db2.gz SCUKSXPNAKBVMB-CCDWMCETSA-N 0 3 531.634 4.531 50 10 KJCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000227020183 572147285 /nfs/dbraw/zinc/14/72/85/572147285.db2.gz LUDNBEDYZWKYCU-OYUWMTPXSA-N 0 3 508.534 4.865 50 10 KJCAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000229918079 572169036 /nfs/dbraw/zinc/16/90/36/572169036.db2.gz WJWWTLYHMHXMSD-JIMJEQGWSA-N 0 3 516.554 4.501 50 10 KJCAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000229968851 572175411 /nfs/dbraw/zinc/17/54/11/572175411.db2.gz SWBOOCXVDUTPMY-ISJGIBHGSA-N 0 3 519.985 4.634 50 10 KJCAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000238937035 572189672 /nfs/dbraw/zinc/18/96/72/572189672.db2.gz SWBOOCXVDUTPMY-UBFVSLLYSA-N 0 3 519.985 4.634 50 10 KJCAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C1=O)CCCC2 ZINC000245241866 572216148 /nfs/dbraw/zinc/21/61/48/572216148.db2.gz SCUKSXPNAKBVMB-DSNGMDLFSA-N 0 3 531.634 4.531 50 10 KJCAHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000245328690 572235297 /nfs/dbraw/zinc/23/52/97/572235297.db2.gz WJWWTLYHMHXMSD-TWJOJJKGSA-N 0 3 516.554 4.501 50 10 KJCAHN CCN(CC)c1ccc(CN2C[C@@H](NCc3ccccc3Cl)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000299755869 1066392891 /nfs/dbraw/zinc/39/28/91/1066392891.db2.gz FWBDQPKXANUOSD-LSYYVWMOSA-N 0 3 506.094 4.630 50 10 KJCAHN