smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)ccc1OCc1ccccc1Cl ZINC000001210641 551625311 /nfs/dbraw/zinc/62/53/11/551625311.db2.gz RNYCYGCYJDHHMW-BKUYFWCQSA-N -1 3 512.012 4.869 50 10 KJCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCC[C@@H](C)C2)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000001247891 551631998 /nfs/dbraw/zinc/63/19/98/551631998.db2.gz NFAKETGUVHAQGL-QGZVFWFLSA-N -1 3 507.583 4.908 50 10 KJCAHM O=C([N-]N1C(=O)/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S)c1ccccc1Cl ZINC000001776393 551697529 /nfs/dbraw/zinc/69/75/29/551697529.db2.gz JSVCEXHRVMUTLX-QZQOTICOSA-N -1 3 506.008 4.803 50 10 KJCAHM O=C([N-]N1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S)c1ccccc1Cl ZINC000001776394 551697535 /nfs/dbraw/zinc/69/75/35/551697535.db2.gz JSVCEXHRVMUTLX-MRCUWXFGSA-N -1 3 506.008 4.803 50 10 KJCAHM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c1[O-] ZINC000002099484 551762086 /nfs/dbraw/zinc/76/20/86/551762086.db2.gz KDSAZIRPLGEFTR-PZJWPPBQSA-N -1 3 536.632 4.704 50 10 biogenic KJCAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000002427161 552117005 /nfs/dbraw/zinc/11/70/05/552117005.db2.gz YNSPZAUKPYUQCP-NJDAHSKKSA-N -1 3 544.199 4.968 50 10 KJCAHM O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1c([O-])ccc2ccccc21)c1ccc2c(c1)OCO2 ZINC000002747139 552174258 /nfs/dbraw/zinc/17/42/58/552174258.db2.gz XXJPNNUTBSHKEF-DEOSSOPVSA-N -1 3 532.350 4.948 50 10 KJCAHM O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1c([O-])ccc2ccccc21)c1ccc2c(c1)OCO2 ZINC000002747140 552174267 /nfs/dbraw/zinc/17/42/67/552174267.db2.gz XXJPNNUTBSHKEF-XMMPIXPASA-N -1 3 532.350 4.948 50 10 KJCAHM COc1ccc(O)c([C@H]2Nc3ccc(Br)cc3C(=O)N2[N-]C(=O)c2ccccc2I)c1 ZINC000002747260 552174507 /nfs/dbraw/zinc/17/45/07/552174507.db2.gz FUQLVNLOGYDNDG-FQEVSTJZSA-N -1 3 594.203 4.679 50 10 KJCAHM COc1ccc(O)c([C@@H]2Nc3ccc(Br)cc3C(=O)N2[N-]C(=O)c2ccccc2I)c1 ZINC000002747261 552174494 /nfs/dbraw/zinc/17/44/94/552174494.db2.gz FUQLVNLOGYDNDG-HXUWFJFHSA-N -1 3 594.203 4.679 50 10 KJCAHM COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)c3)c2C)cc1 ZINC000003374444 552376054 /nfs/dbraw/zinc/37/60/54/552376054.db2.gz VFMAIORQXGKGLD-UHFFFAOYSA-N -1 3 561.056 4.651 50 10 KJCAHM Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)c2)c(C)n1-c1ccccc1 ZINC000003379892 552377885 /nfs/dbraw/zinc/37/78/85/552377885.db2.gz NOBYHXWIHQYNAW-UHFFFAOYSA-N -1 3 503.020 4.864 50 10 KJCAHM CCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)n(C)c2cc(Br)c([O-])c(CN(C)C)c21 ZINC000006184210 552562947 /nfs/dbraw/zinc/56/29/47/552562947.db2.gz ZZISFPWJFIIUMT-UHFFFAOYSA-N -1 3 543.867 4.512 50 10 KJCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCC[C@H](C)C2)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000009065745 553206169 /nfs/dbraw/zinc/20/61/69/553206169.db2.gz NFAKETGUVHAQGL-KRWDZBQOSA-N -1 3 507.583 4.908 50 10 KJCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2cc(OC)c(OC)c(OC)c2)c1[O-] ZINC000012372128 553360707 /nfs/dbraw/zinc/36/07/07/553360707.db2.gz HUDRGFYWNBSDAR-UHFFFAOYSA-N -1 3 522.597 4.617 50 10 KJCAHM CCOC(=O)c1c([N-]C(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)sc2c1CCCC2 ZINC000012615676 553402608 /nfs/dbraw/zinc/40/26/08/553402608.db2.gz NPMJGFXMZNQTBG-UHFFFAOYSA-N -1 3 504.520 4.740 50 10 KJCAHM O=C1C2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013803596 553491530 /nfs/dbraw/zinc/49/15/30/553491530.db2.gz XERODKWCMJLGTL-SFHLNBCPSA-N -1 3 500.294 4.658 50 10 KJCAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013803599 553491513 /nfs/dbraw/zinc/49/15/13/553491513.db2.gz XERODKWCMJLGTL-SVFBPWRDSA-N -1 3 500.294 4.658 50 10 KJCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018246829 553611034 /nfs/dbraw/zinc/61/10/34/553611034.db2.gz LUDNBEDYZWKYCU-PFBJBMPXSA-N -1 3 508.534 4.865 50 10 KJCAHM O=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc([O-])c(CN3CCN(c4ccccn4)CC3)c2o1 ZINC000041585935 554296451 /nfs/dbraw/zinc/29/64/51/554296451.db2.gz CYDCXVZZCQJBRM-UHFFFAOYSA-N -1 3 515.953 4.643 50 10 KJCAHM Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(O)c([O-])c(Br)c2)c(=O)n(-c2ccccc2)n1C ZINC000059826656 554432349 /nfs/dbraw/zinc/43/23/49/554432349.db2.gz LHMIDIYDYBGTSJ-UHFFFAOYSA-N -1 3 575.463 4.636 50 10 KJCAHM CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3cc(Br)c([O-])c(OC)c3)C2=O)cc1 ZINC000063766941 554510452 /nfs/dbraw/zinc/51/04/52/554510452.db2.gz RMFBHSJMKKLQMX-ZSOIEALJSA-N -1 3 513.266 4.689 50 10 KJCAHM [O-]c1c(CN2CCN(c3ccccc3)CC2)cc(Br)cc1CN1CCN(c2ccccc2)CC1 ZINC000096191565 553727526 /nfs/dbraw/zinc/72/75/26/553727526.db2.gz CSBNVQWANMPBJZ-UHFFFAOYSA-N -1 3 521.503 4.799 50 10 KJCAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000097954750 553825354 /nfs/dbraw/zinc/82/53/54/553825354.db2.gz YNSPZAUKPYUQCP-QHAWAJNXSA-N -1 3 544.199 4.968 50 10 KJCAHM [O-]c1ccccc1CN(CCNC(=S)Nc1ccc(F)cc1F)CCNC(=S)Nc1ccc(F)cc1F ZINC000097981336 553993220 /nfs/dbraw/zinc/99/32/20/553993220.db2.gz KILFJKGBAOOOPH-UHFFFAOYSA-N -1 3 551.635 4.724 50 10 KJCAHM CC(NCc1cccs1)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)NCc1cccs1 ZINC000100431352 554391679 /nfs/dbraw/zinc/39/16/79/554391679.db2.gz SRNXVNCDXDYUNZ-JCMHNJIXSA-N -1 3 507.666 4.892 50 10 KJCAHM COc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc(I)c1[O-] ZINC000100540902 554413109 /nfs/dbraw/zinc/41/31/09/554413109.db2.gz CKWSCBDCFOMZOD-MKMNVTDBSA-N -1 3 502.230 4.830 50 10 KJCAHM COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc(I)c1[O-] ZINC000100540921 554413103 /nfs/dbraw/zinc/41/31/03/554413103.db2.gz BVVWOTLZVKQYHJ-VGOFMYFVSA-N -1 3 513.129 4.574 50 10 KJCAHM COc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(I)c1[O-] ZINC000100540970 554413098 /nfs/dbraw/zinc/41/30/98/554413098.db2.gz DEYKYTJICRUMBT-MKMNVTDBSA-N -1 3 513.129 4.574 50 10 KJCAHM O=C([N-]N1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S)c1ccncc1 ZINC000100859952 554494686 /nfs/dbraw/zinc/49/46/86/554494686.db2.gz XRFVQZSOGQZUOE-NDENLUEZSA-N -1 3 526.983 4.768 50 10 KJCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101130721 554649966 /nfs/dbraw/zinc/64/99/66/554649966.db2.gz LUDNBEDYZWKYCU-VJGNERBWSA-N -1 3 508.534 4.865 50 10 KJCAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000101643693 554814683 /nfs/dbraw/zinc/81/46/83/554814683.db2.gz ISCGDTXDYPVVLB-FDFHNCONSA-N -1 3 529.774 4.868 50 10 KJCAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000101643696 554814652 /nfs/dbraw/zinc/81/46/52/554814652.db2.gz ISCGDTXDYPVVLB-BHIFYINESA-N -1 3 529.774 4.868 50 10 KJCAHM CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(-c3cccnc3)c([O-])c(CN3CCN(CCOCCO)CC3)c21 ZINC000102704516 555013930 /nfs/dbraw/zinc/01/39/30/555013930.db2.gz WZXJHFJIAYWSTP-UHFFFAOYSA-N -1 3 604.773 4.541 50 10 KJCAHM CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4[O-])[C@@H]3C2=O)cc1 ZINC000102724037 555021117 /nfs/dbraw/zinc/02/11/17/555021117.db2.gz JOIKJQPYKCXRGS-KKUQBAQOSA-N -1 3 517.538 4.921 50 10 KJCAHM CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4[O-])[C@H]3C2=O)cc1 ZINC000102724042 555021051 /nfs/dbraw/zinc/02/10/51/555021051.db2.gz JOIKJQPYKCXRGS-UODIDJSMSA-N -1 3 517.538 4.921 50 10 KJCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102749517 555043653 /nfs/dbraw/zinc/04/36/53/555043653.db2.gz LUDNBEDYZWKYCU-ZONZVBGPSA-N -1 3 508.534 4.865 50 10 KJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000102756110 555048778 /nfs/dbraw/zinc/04/87/78/555048778.db2.gz YNSPZAUKPYUQCP-PCCBWWKXSA-N -1 3 544.199 4.968 50 10 KJCAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102757643 555049889 /nfs/dbraw/zinc/04/98/89/555049889.db2.gz WJWWTLYHMHXMSD-KKUQBAQOSA-N -1 3 516.554 4.501 50 10 KJCAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102757644 555049940 /nfs/dbraw/zinc/04/99/40/555049940.db2.gz WJWWTLYHMHXMSD-UODIDJSMSA-N -1 3 516.554 4.501 50 10 KJCAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102860672 555091009 /nfs/dbraw/zinc/09/10/09/555091009.db2.gz SWBOOCXVDUTPMY-CCDWMCETSA-N -1 3 519.985 4.634 50 10 KJCAHM CCOC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102860676 555090936 /nfs/dbraw/zinc/09/09/36/555090936.db2.gz SWBOOCXVDUTPMY-DSNGMDLFSA-N -1 3 519.985 4.634 50 10 KJCAHM COC(=O)c1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccc(N(C)C)cc1)CCCC2 ZINC000102861277 555091261 /nfs/dbraw/zinc/09/12/61/555091261.db2.gz SCUKSXPNAKBVMB-ISJGIBHGSA-N -1 3 531.634 4.531 50 10 KJCAHM COC(=O)c1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccc(N(C)C)cc1)CCCC2 ZINC000102861280 555091221 /nfs/dbraw/zinc/09/12/21/555091221.db2.gz SCUKSXPNAKBVMB-UBFVSLLYSA-N -1 3 531.634 4.531 50 10 KJCAHM COc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc(I)c1[O-] ZINC000103522688 555427359 /nfs/dbraw/zinc/42/73/59/555427359.db2.gz FCVRUWWSVWHYAT-UHFFFAOYSA-N -1 3 556.381 4.754 50 10 KJCAHM O=C1C2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137905062 571450866 /nfs/dbraw/zinc/45/08/66/571450866.db2.gz XERODKWCMJLGTL-QKNQBKEWSA-N -1 3 500.294 4.658 50 10 KJCAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137905188 571450882 /nfs/dbraw/zinc/45/08/82/571450882.db2.gz XERODKWCMJLGTL-IRFCIJBXSA-N -1 3 500.294 4.658 50 10 KJCAHM O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4cc(Br)ccc4O)S3)CC2)S/C1=C\c1cc(Br)ccc1[O-] ZINC000150350552 571461892 /nfs/dbraw/zinc/46/18/92/571461892.db2.gz MCIHGUMGUPHEBV-YZLQMOBTSA-N -1 3 650.374 4.881 50 10 KJCAHM O=C1N=C(N2CCN(C3=NC(=O)/C(=C\c4cc(Br)ccc4O)S3)CC2)S/C1=C/c1cc(Br)ccc1[O-] ZINC000150572098 571521363 /nfs/dbraw/zinc/52/13/63/571521363.db2.gz MCIHGUMGUPHEBV-AYKLPDECSA-N -1 3 650.374 4.881 50 10 KJCAHM O=C1N=C(N2CCN(C3=NC(=O)/C(=C\c4cc(Br)ccc4[O-])S3)CC2)S/C1=C/c1cc(Br)ccc1[O-] ZINC000150572098 571521361 /nfs/dbraw/zinc/52/13/61/571521361.db2.gz MCIHGUMGUPHEBV-AYKLPDECSA-N -1 3 650.374 4.881 50 10 KJCAHM COC(=O)c1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccc(N(C)C)cc1)CCCC2 ZINC000170620706 571562594 /nfs/dbraw/zinc/56/25/94/571562594.db2.gz SCUKSXPNAKBVMB-CCDWMCETSA-N -1 3 531.634 4.531 50 10 KJCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000227020183 572147281 /nfs/dbraw/zinc/14/72/81/572147281.db2.gz LUDNBEDYZWKYCU-OYUWMTPXSA-N -1 3 508.534 4.865 50 10 KJCAHM CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4[O-])[C@@H]3C2=O)cc1 ZINC000229874614 572164555 /nfs/dbraw/zinc/16/45/55/572164555.db2.gz JOIKJQPYKCXRGS-JIMJEQGWSA-N -1 3 517.538 4.921 50 10 KJCAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229918079 572169033 /nfs/dbraw/zinc/16/90/33/572169033.db2.gz WJWWTLYHMHXMSD-JIMJEQGWSA-N -1 3 516.554 4.501 50 10 KJCAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000229968649 572175303 /nfs/dbraw/zinc/17/53/03/572175303.db2.gz ISCGDTXDYPVVLB-BHDDXSALSA-N -1 3 529.774 4.868 50 10 KJCAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229968851 572175410 /nfs/dbraw/zinc/17/54/10/572175410.db2.gz SWBOOCXVDUTPMY-ISJGIBHGSA-N -1 3 519.985 4.634 50 10 KJCAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000230026668 572179477 /nfs/dbraw/zinc/17/94/77/572179477.db2.gz YNSPZAUKPYUQCP-PWRODBHTSA-N -1 3 544.199 4.968 50 10 KJCAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000238900303 572189107 /nfs/dbraw/zinc/18/91/07/572189107.db2.gz ISCGDTXDYPVVLB-YPAWHYETSA-N -1 3 529.774 4.868 50 10 KJCAHM CCOC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000238937035 572189668 /nfs/dbraw/zinc/18/96/68/572189668.db2.gz SWBOOCXVDUTPMY-UBFVSLLYSA-N -1 3 519.985 4.634 50 10 KJCAHM COC(=O)c1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccc(N(C)C)cc1)CCCC2 ZINC000245241866 572216146 /nfs/dbraw/zinc/21/61/46/572216146.db2.gz SCUKSXPNAKBVMB-DSNGMDLFSA-N -1 3 531.634 4.531 50 10 KJCAHM CCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4[O-])[C@H]3C2=O)cc1 ZINC000245326357 572232542 /nfs/dbraw/zinc/23/25/42/572232542.db2.gz JOIKJQPYKCXRGS-TWJOJJKGSA-N -1 3 517.538 4.921 50 10 KJCAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000245328690 572235295 /nfs/dbraw/zinc/23/52/95/572235295.db2.gz WJWWTLYHMHXMSD-TWJOJJKGSA-N -1 3 516.554 4.501 50 10 KJCAHM