smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)ccc1O ZINC000001197631 555677258 /nfs/dbraw/zinc/67/72/58/555677258.db2.gz ACSHDWDJCNTEJX-YBEGLDIGSA-N -1 3 434.926 3.991 50 10 IHCAHM Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(Br)ccc2[O-])cc1 ZINC000008397353 556164189 /nfs/dbraw/zinc/16/41/89/556164189.db2.gz CNRFYIQFTTZXIG-KRWDZBQOSA-N -1 3 432.343 3.895 50 10 IHCAHM CCOC(=O)CCc1c(C)c2ccc([O-])c(CNCc3ccc(OC)cc3)c2oc1=O ZINC000008739095 556205410 /nfs/dbraw/zinc/20/54/10/556205410.db2.gz UTUBRWZCCOKMAC-UHFFFAOYSA-N -1 3 425.481 3.601 50 10 IHCAHM [O-]c1c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCN(CCO)CC2)ccc2cccnc12 ZINC000019789789 569329160 /nfs/dbraw/zinc/32/91/60/569329160.db2.gz GFRXMINJBHBBBN-OAQYLSRUSA-N -1 3 431.458 3.659 50 10 IHCAHM CN(C)[C@@H](C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc2c(c1)CCN2C ZINC000008800522 569476507 /nfs/dbraw/zinc/47/65/07/569476507.db2.gz BGMSKISCGJOSRM-SFHVURJKSA-N -1 3 428.385 3.567 50 10 IHCAHM CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3ccc(Cl)s3)N3CCCC3)ccc21 ZINC000008801034 569476473 /nfs/dbraw/zinc/47/64/73/569476473.db2.gz IKEVFYARQPGLTO-QGZVFWFLSA-N -1 3 426.007 3.509 50 10 IHCAHM CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1[O-] ZINC000001163719 555663250 /nfs/dbraw/zinc/66/32/50/555663250.db2.gz ZAGSNIWVOADWKD-XFFZJAGNSA-N -1 3 435.308 3.617 50 10 IHCAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102732756 557372133 /nfs/dbraw/zinc/37/21/33/557372133.db2.gz SYPBHEQVTDEXFB-KCZVDYSFSA-N -1 3 434.423 3.591 50 10 IHCAHM COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000102711260 557373783 /nfs/dbraw/zinc/37/37/83/557373783.db2.gz UUBLHKKQSQBZJU-RBZQAINGSA-N -1 3 443.503 3.812 50 10 IHCAHM Cn1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21 ZINC000001824037 568915711 /nfs/dbraw/zinc/91/57/11/568915711.db2.gz KIWUTFKIXBQBPI-YVLHZVERSA-N -1 3 438.490 3.633 50 10 IHCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1ccccc1[O-])N2 ZINC000065297923 569131854 /nfs/dbraw/zinc/13/18/54/569131854.db2.gz CIAZMUVIMPCAKL-IBGZPJMESA-N -1 3 437.496 3.593 50 10 biogenic IHCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cccs2)N2CCc3ccccc3C2)cc1 ZINC000016915013 569166063 /nfs/dbraw/zinc/16/60/63/569166063.db2.gz HOIGUDWWWKWHBM-JOCHJYFZSA-N -1 3 441.622 3.892 50 10 IHCAHM Cc1cc(C(=O)COC(=O)c2cccc([N-]S(C)(=O)=O)c2)c(C)n1-c1ccc(C)cc1 ZINC000021147040 526211867 /nfs/dbraw/zinc/21/18/67/526211867.db2.gz DBPYXFKUENSPMI-UHFFFAOYSA-N -1 3 440.521 3.814 50 10 IHCAHM Cc1ccc2c(c1)/C(=C1\SC(=S)N([N-]C(=O)c3ccccc3Cl)C1=O)C(=O)N2 ZINC000001776372 555714029 /nfs/dbraw/zinc/71/40/29/555714029.db2.gz OFOAXCAGDXJXRW-CCEZHUSRSA-N -1 3 429.910 3.517 50 10 IHCAHM COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c1OC ZINC000013601330 556532732 /nfs/dbraw/zinc/53/27/32/556532732.db2.gz OVCXFSBCBLFUIP-GDNBJRDFSA-N -1 3 434.926 3.903 50 10 IHCAHM COc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc(Br)c1[O-] ZINC000013914157 556662145 /nfs/dbraw/zinc/66/21/45/556662145.db2.gz KNIKNMJJIFBEAC-AUWJEWJLSA-N -1 3 432.230 3.878 50 10 IHCAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1 ZINC000033428313 557396758 /nfs/dbraw/zinc/39/67/58/557396758.db2.gz CETIDIVELLOUJN-LFIBNONCSA-N -1 3 438.549 3.672 50 10 IHCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccc3c(c2)CCCN3C)SC1=S ZINC000008993188 536999138 /nfs/dbraw/zinc/99/91/38/536999138.db2.gz JBJRANBHRTXJHU-UYRXBGFRSA-N -1 3 439.562 3.624 50 10 IHCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1ccccc1[O-])N2 ZINC000065297925 569131811 /nfs/dbraw/zinc/13/18/11/569131811.db2.gz CIAZMUVIMPCAKL-LJQANCHMSA-N -1 3 437.496 3.593 50 10 biogenic IHCAHM CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3ccc(Cl)s3)N3CCCC3)ccc21 ZINC000008801035 569476493 /nfs/dbraw/zinc/47/64/93/569476493.db2.gz IKEVFYARQPGLTO-KRWDZBQOSA-N -1 3 426.007 3.509 50 10 IHCAHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccncc1 ZINC000008400672 132281497 /nfs/dbraw/zinc/28/14/97/132281497.db2.gz HMNLBAKEXMGLRM-FYJGNVAPSA-N -1 3 430.533 3.937 50 10 IHCAHM CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccncc3)c2C)C(=O)[N-]C1=S ZINC000008400659 132281526 /nfs/dbraw/zinc/28/15/26/132281526.db2.gz QVCVZSDKDOTMRP-XSFVSMFZSA-N -1 3 430.533 3.883 50 10 IHCAHM CCN1C(=O)/C(=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c2ccccc21 ZINC000001090106 555627125 /nfs/dbraw/zinc/62/71/25/555627125.db2.gz GUXRLJXBJLKHIP-NXVVXOECSA-N -1 3 443.937 3.623 50 10 IHCAHM Cc1cccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(Br)ccc2[O-])c1 ZINC000001187694 555674879 /nfs/dbraw/zinc/67/48/79/555674879.db2.gz DJCQMPYLXSMWFQ-QGZVFWFLSA-N -1 3 432.343 3.895 50 10 IHCAHM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100769195 556668327 /nfs/dbraw/zinc/66/83/27/556668327.db2.gz QTJOPFDQBFLEIX-XQNSMLJCSA-N -1 3 446.551 3.531 50 10 IHCAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000001272573 568775783 /nfs/dbraw/zinc/77/57/83/568775783.db2.gz LKHSLIYQOLTPND-NTUHNPAUSA-N -1 3 429.306 3.898 50 10 IHCAHM COc1ccc2ccc([O-])c(CN3c4ccccc4CC[C@@H]3C(=O)N3CCN(C)CC3)c2c1 ZINC000083881685 568784294 /nfs/dbraw/zinc/78/42/94/568784294.db2.gz KRXCQNZGLDKOGL-RUZDIDTESA-N -1 3 445.563 3.649 50 10 IHCAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2O)C1 ZINC000009418920 569532506 /nfs/dbraw/zinc/53/25/06/569532506.db2.gz UTEPDQTXASCJSN-NRFANRHFSA-N -1 3 435.505 3.755 50 10 IHCAHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccncc1 ZINC000008400514 132281426 /nfs/dbraw/zinc/28/14/26/132281426.db2.gz RHYKGLMVOCFBCM-FYJGNVAPSA-N -1 3 430.533 3.937 50 10 IHCAHM C[C@]1(C2CCN(Cc3cc(Cl)ccc3[O-])CC2)NC(=O)N(Cc2ccsc2)C1=O ZINC000012100279 525238912 /nfs/dbraw/zinc/23/89/12/525238912.db2.gz NOUOPLVNKAZHRZ-OAQYLSRUSA-N -1 3 433.961 3.830 50 10 IHCAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccccc2O)C1 ZINC000009060533 556243875 /nfs/dbraw/zinc/24/38/75/556243875.db2.gz YKDXXBFHCNNCMC-GOSISDBHSA-N -1 3 441.534 3.817 50 10 IHCAHM COC(=O)C=c1[n-]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c1=C(C)NCc1ccccc1 ZINC000100431622 557261059 /nfs/dbraw/zinc/26/10/59/557261059.db2.gz QZAOCPNJIIUKJI-ZHZULCJRSA-N -1 3 447.413 3.915 50 10 IHCAHM O=S(=O)(c1cccs1)N1CCN(Cc2cc3oc4ccccc4c3cc2[O-])CC1 ZINC000023486379 557363803 /nfs/dbraw/zinc/36/38/03/557363803.db2.gz XGFNOTOUXNZMEQ-UHFFFAOYSA-N -1 3 428.535 3.860 50 10 IHCAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102732752 557371721 /nfs/dbraw/zinc/37/17/21/557371721.db2.gz SYPBHEQVTDEXFB-TUNNFDKTSA-N -1 3 434.423 3.591 50 10 IHCAHM CCn1c2ccccc2c2cc(N=Cc3c(C)[n-]n([C@@H]4CCS(=O)(=O)C4)c3=O)ccc21 ZINC000103516637 557438128 /nfs/dbraw/zinc/43/81/28/557438128.db2.gz RJVDGUIVUNJRCZ-VJOZSWGJSA-N -1 3 436.537 3.515 50 10 IHCAHM CCCOc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000008958803 569174583 /nfs/dbraw/zinc/17/45/83/569174583.db2.gz XYZORCGYPRLZTG-ZROIWOOFSA-N -1 3 427.320 3.743 50 10 IHCAHM COC(=O)C=c1[n-]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c1=C(C)NCc1ccccc1 ZINC000009356358 569525480 /nfs/dbraw/zinc/52/54/80/569525480.db2.gz QZAOCPNJIIUKJI-XSFVSMFZSA-N -1 3 447.413 3.915 50 10 IHCAHM CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccccc3[O-])=NN12 ZINC000010214480 569579160 /nfs/dbraw/zinc/57/91/60/569579160.db2.gz GVPHXMSEFHZOQV-LJQANCHMSA-N -1 3 437.496 3.893 50 10 IHCAHM COc1ccc(OC)c(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c1 ZINC000013532438 556686313 /nfs/dbraw/zinc/68/63/13/556686313.db2.gz ZTYZEMFMKWXLIA-MHWRWJLKSA-N -1 3 434.926 3.903 50 10 IHCAHM CCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Br ZINC000009763016 569566559 /nfs/dbraw/zinc/56/65/59/569566559.db2.gz QRSKWWMDHJRLOR-IZZDOVSWSA-N -1 3 448.136 3.717 50 10 IHCAHM CSc1nnc2c(n1)O[C@@H](c1cc(O)c([O-])c(Br)c1)Nc1ccccc1-2 ZINC000009601779 556302659 /nfs/dbraw/zinc/30/26/59/556302659.db2.gz CKYNJISPMXAAQM-HNNXBMFYSA-N -1 3 433.287 3.937 50 10 IHCAHM Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 ZINC000014253378 556409842 /nfs/dbraw/zinc/40/98/42/556409842.db2.gz IUTBNPVNYMGSTC-UHFFFAOYSA-N -1 3 438.477 3.875 50 10 IHCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cccs2)N2CCc3ccccc32)cc1 ZINC000016915004 569165972 /nfs/dbraw/zinc/16/59/72/569165972.db2.gz RCODAYGBQVDTFF-OAQYLSRUSA-N -1 3 427.595 3.896 50 10 IHCAHM CCN(C)C(=O)c1cccc(C(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000089960829 569169048 /nfs/dbraw/zinc/16/90/48/569169048.db2.gz UAGJEJDVRXQIGC-HXUWFJFHSA-N -1 3 429.948 3.532 50 10 IHCAHM O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cc3oc4ccccc4c3cc2[O-])CC1 ZINC000012848063 526558530 /nfs/dbraw/zinc/55/85/30/526558530.db2.gz MPQJHKUIXUWMPO-RUZDIDTESA-N -1 3 444.487 3.776 50 10 IHCAHM O=C([N-]N1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccccc1Br ZINC000001207711 555680890 /nfs/dbraw/zinc/68/08/90/555680890.db2.gz XNBUBXFECAQASJ-ZROIWOOFSA-N -1 3 435.324 3.701 50 10 IHCAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000103237963 557428016 /nfs/dbraw/zinc/42/80/16/557428016.db2.gz YAENFKRHOAVLTJ-RJGXRXQPSA-N -1 3 430.460 3.842 50 10 IHCAHM CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298045 569131898 /nfs/dbraw/zinc/13/18/98/569131898.db2.gz FXOMMLNJRXQZFT-LJQANCHMSA-N -1 3 441.915 3.637 50 10 biogenic IHCAHM CCc1ccccc1N1C(=O)/C(=C\c2cc(C)n(-c3ccncc3)c2C)C(=O)[N-]C1=S ZINC000009311625 132313458 /nfs/dbraw/zinc/31/34/58/132313458.db2.gz QVCVZSDKDOTMRP-ZHZULCJRSA-N -1 3 430.533 3.883 50 10 IHCAHM O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1ccccc1[O-] ZINC000001230863 555686517 /nfs/dbraw/zinc/68/65/17/555686517.db2.gz ULQPRWZBFWFYRN-ZROIWOOFSA-N -1 3 435.324 3.701 50 10 IHCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1[O-])C[C@@H](c1cccc(OC)c1O)N2 ZINC000015830186 556554641 /nfs/dbraw/zinc/55/46/41/556554641.db2.gz RMLXICTXVNAQCQ-IBGZPJMESA-N -1 3 439.512 3.579 50 10 biogenic IHCAHM CN1CCN(Cc2c3c(ccc2[O-])occ3C(=O)c2ccc(Br)cc2)CC1 ZINC000218527437 557206118 /nfs/dbraw/zinc/20/61/18/557206118.db2.gz DYWYLHKVDJNDIH-UHFFFAOYSA-N -1 3 429.314 3.879 50 10 IHCAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000018153726 557243775 /nfs/dbraw/zinc/24/37/75/557243775.db2.gz SYPBHEQVTDEXFB-SJBKTWHCSA-N -1 3 434.423 3.591 50 10 IHCAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000103237970 557428045 /nfs/dbraw/zinc/42/80/45/557428045.db2.gz YAENFKRHOAVLTJ-XPWALMASSA-N -1 3 430.460 3.842 50 10 IHCAHM CN(C)c1ccc(/C=C2/SC(=O)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=S)cc1 ZINC000001799951 568908505 /nfs/dbraw/zinc/90/85/05/568908505.db2.gz OCWJAPIMRDIPLV-MHWRWJLKSA-N -1 3 428.495 3.843 50 10 IHCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245235058 568913097 /nfs/dbraw/zinc/91/30/97/568913097.db2.gz HJHKXSHNECMLOX-IFOBJOEFSA-N -1 3 444.487 3.619 50 10 IHCAHM CS(=O)(=O)Nc1ccccc1[C@H]1CC(c2ccccc2[O-])=NN1C(=O)c1ccccc1 ZINC000252481054 569186445 /nfs/dbraw/zinc/18/64/45/569186445.db2.gz CHGZEBQWZPCTHU-OAQYLSRUSA-N -1 3 435.505 3.755 50 10 IHCAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000230046289 569418853 /nfs/dbraw/zinc/41/88/53/569418853.db2.gz YAENFKRHOAVLTJ-YTFSRNRJSA-N -1 3 430.460 3.842 50 10 IHCAHM COc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245298187 569502520 /nfs/dbraw/zinc/50/25/20/569502520.db2.gz YFFJVCKJFJHJKI-OTNCWRBYSA-N -1 3 430.460 3.842 50 10 IHCAHM CCOc1cc(/C=C2/SC(=O)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=S)ccc1O ZINC000001799971 555717019 /nfs/dbraw/zinc/71/70/19/555717019.db2.gz RQKFPRJLLCBWRS-CXUHLZMHSA-N -1 3 445.478 3.881 50 10 IHCAHM COc1ccc(N2CCN(Cc3nc(=O)c4cc(-c5ccccc5)sc4[n-]3)CC2)cc1 ZINC000032738478 556308519 /nfs/dbraw/zinc/30/85/19/556308519.db2.gz YIUVLYKKSIYSMC-UHFFFAOYSA-N -1 3 432.549 3.982 50 10 IHCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1cccs1 ZINC000013165694 556498385 /nfs/dbraw/zinc/49/83/85/556498385.db2.gz WVEYWFXHNFBVEE-UYRXBGFRSA-N -1 3 440.550 3.730 50 10 IHCAHM COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(I)c1[O-] ZINC000003969199 557140769 /nfs/dbraw/zinc/14/07/69/557140769.db2.gz LWALQXZGGOUSJB-RIYZIHGNSA-N -1 3 434.233 3.812 50 10 IHCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1cccs1 ZINC000018222867 557252948 /nfs/dbraw/zinc/25/29/48/557252948.db2.gz SWAWPWXWZNRITO-PDGQHHTCSA-N -1 3 426.523 3.687 50 10 IHCAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245312857 569503055 /nfs/dbraw/zinc/50/30/55/569503055.db2.gz YAENFKRHOAVLTJ-DNVJHFABSA-N -1 3 430.460 3.842 50 10 IHCAHM CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccccc3[O-])=NN12 ZINC000010214478 569579188 /nfs/dbraw/zinc/57/91/88/569579188.db2.gz GVPHXMSEFHZOQV-IBGZPJMESA-N -1 3 437.496 3.893 50 10 IHCAHM CCN1CCN(Cc2c([O-])ccc3c(C)c(-c4cc(OC)ccc4OC)c(=O)oc32)CC1 ZINC000020612261 521686876 /nfs/dbraw/zinc/68/68/76/521686876.db2.gz ZMUWVKDYVFAGKV-UHFFFAOYSA-N -1 3 438.524 3.629 50 10 biogenic IHCAHM CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@@H]1c1cc(Br)ccc1[O-] ZINC000001086616 568657495 /nfs/dbraw/zinc/65/74/95/568657495.db2.gz ILWKDYDOSPLXLF-QGZVFWFLSA-N -1 3 431.286 3.825 50 10 IHCAHM CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)cc1OC ZINC000001241638 568774468 /nfs/dbraw/zinc/77/44/68/568774468.db2.gz SMNHAWMAJXLPAN-PDGQHHTCSA-N -1 3 444.534 3.649 50 10 IHCAHM COc1ccc(OC)c(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c1 ZINC000001252244 568775034 /nfs/dbraw/zinc/77/50/34/568775034.db2.gz ZTYZEMFMKWXLIA-YBEGLDIGSA-N -1 3 434.926 3.903 50 10 IHCAHM O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1[O-] ZINC000001255201 568775315 /nfs/dbraw/zinc/77/53/15/568775315.db2.gz CRWXCEGHHBYREI-WQRHYEAKSA-N -1 3 442.518 3.741 50 10 IHCAHM CN(C)[C@H](C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc2c(c1)CCN2C ZINC000008800521 569476490 /nfs/dbraw/zinc/47/64/90/569476490.db2.gz BGMSKISCGJOSRM-GOSISDBHSA-N -1 3 428.385 3.567 50 10 IHCAHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)c(Cl)c1 ZINC000009235399 569514109 /nfs/dbraw/zinc/51/41/09/569514109.db2.gz CKYBHPIYCBTIKN-LZYBPNLTSA-N -1 3 432.910 3.923 50 10 IHCAHM CSc1nnc2c(n1)O[C@H](c1cc(O)c([O-])c(Br)c1)Nc1ccccc1-2 ZINC000009601780 556302677 /nfs/dbraw/zinc/30/26/77/556302677.db2.gz CKYNJISPMXAAQM-OAHLLOKOSA-N -1 3 433.287 3.937 50 10 IHCAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102712051 557374014 /nfs/dbraw/zinc/37/40/14/557374014.db2.gz NQUPGJZOCGMEGD-KMDXXIMOSA-N -1 3 443.503 3.812 50 10 IHCAHM O=C(c1ccncc1)N1CCN(Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000012865817 526850820 /nfs/dbraw/zinc/85/08/20/526850820.db2.gz XXHPDPMSQGHAFF-UHFFFAOYSA-N -1 3 426.314 3.661 50 10 IHCAHM COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000136172864 568908898 /nfs/dbraw/zinc/90/88/98/568908898.db2.gz UUBLHKKQSQBZJU-KMDXXIMOSA-N -1 3 443.503 3.812 50 10 IHCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000169712778 569082076 /nfs/dbraw/zinc/08/20/76/569082076.db2.gz HJHKXSHNECMLOX-BILGYAHESA-N -1 3 444.487 3.619 50 10 IHCAHM COc1cc(C(C)=O)ccc1OC[C@@H](O)CN(Cc1ccco1)Cc1ccccc1[O-] ZINC000003342390 569446968 /nfs/dbraw/zinc/44/69/68/569446968.db2.gz CGOJTLQHODCMLN-FQEVSTJZSA-N -1 3 425.481 3.639 50 10 IHCAHM CCN1CCN(Cc2c([O-])ccc3c(C)c(-c4ccc(OC)cc4OC)c(=O)oc32)CC1 ZINC000020611847 521686652 /nfs/dbraw/zinc/68/66/52/521686652.db2.gz GIJFJHHQGQGIRF-UHFFFAOYSA-N -1 3 438.524 3.629 50 10 biogenic IHCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1[O-])C[C@H](c1cccc(OC)c1O)N2 ZINC000015830184 556554696 /nfs/dbraw/zinc/55/46/96/556554696.db2.gz RMLXICTXVNAQCQ-LJQANCHMSA-N -1 3 439.512 3.579 50 10 biogenic IHCAHM O=S(=O)([N-]c1ccccc1CNCc1ccc(N2CCOCC2)cc1)c1ccccc1 ZINC000097101471 556988381 /nfs/dbraw/zinc/98/83/81/556988381.db2.gz YZLREJNNNMYCTK-UHFFFAOYSA-N -1 3 437.565 3.614 50 10 IHCAHM COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c1OC ZINC000001028569 568653465 /nfs/dbraw/zinc/65/34/65/568653465.db2.gz OVCXFSBCBLFUIP-XNTDXEJSSA-N -1 3 434.926 3.903 50 10 IHCAHM CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003641595 569211942 /nfs/dbraw/zinc/21/19/42/569211942.db2.gz MKFSAOVMEASYJP-NRFANRHFSA-N -1 3 431.452 3.572 50 10 IHCAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)/C=C\c4ccccc4)CC3)c2c1 ZINC000096298633 569392020 /nfs/dbraw/zinc/39/20/20/569392020.db2.gz CETIDIVELLOUJN-WJDWOHSUSA-N -1 3 438.549 3.672 50 10 IHCAHM CCn1c2ccccc2c2cc(N=Cc3c(C)[n-]n([C@H]4CCS(=O)(=O)C4)c3=O)ccc21 ZINC000008993246 569495451 /nfs/dbraw/zinc/49/54/51/569495451.db2.gz RJVDGUIVUNJRCZ-NNIWKIFQSA-N -1 3 436.537 3.515 50 10 IHCAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)N(Cc3ccccc3O)C[C@@H]3CCCO3)c2)n1 ZINC000069535300 569506876 /nfs/dbraw/zinc/50/68/76/569506876.db2.gz TUTWIHLHMXURCW-NRFANRHFSA-N -1 3 448.523 3.918 50 10 IHCAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(OC)cc12 ZINC000009356322 556285108 /nfs/dbraw/zinc/28/51/08/556285108.db2.gz LXOHTBZNQSLEBT-JLPGSUDCSA-N -1 3 446.507 3.549 50 10 IHCAHM CCN(CC)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000011859248 556367815 /nfs/dbraw/zinc/36/78/15/556367815.db2.gz WHMDNAXBUHFIIE-BBTUJRGHSA-N -1 3 435.446 3.637 50 10 IHCAHM Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000020036808 556970463 /nfs/dbraw/zinc/97/04/63/556970463.db2.gz RUSSKOOTPUGQFB-ZROIWOOFSA-N -1 3 426.274 3.646 50 10 IHCAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000101065892 557221817 /nfs/dbraw/zinc/22/18/17/557221817.db2.gz SYPBHEQVTDEXFB-VWPQPMDRSA-N -1 3 434.423 3.591 50 10 IHCAHM COc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000032955255 557271950 /nfs/dbraw/zinc/27/19/50/557271950.db2.gz FMVJIJASQCLSJR-NRFANRHFSA-N -1 3 427.932 3.917 50 10 biogenic IHCAHM CCN(CC)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000001009633 568651249 /nfs/dbraw/zinc/65/12/49/568651249.db2.gz WHMDNAXBUHFIIE-WFXMLNOXSA-N -1 3 435.446 3.637 50 10 IHCAHM O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2c([O-])ccc3c(=O)c(-c4ccccc4)coc32)C1 ZINC000217537358 568883245 /nfs/dbraw/zinc/88/32/45/568883245.db2.gz AIDOZOLLMZNRMH-PKOBYXMFSA-N -1 3 440.499 3.947 50 10 IHCAHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)ccc1O ZINC000009235410 569514070 /nfs/dbraw/zinc/51/40/70/569514070.db2.gz JWWCYMWPAJQELX-CXUHLZMHSA-N -1 3 434.926 3.909 50 10 IHCAHM COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21 ZINC000010214539 569579148 /nfs/dbraw/zinc/57/91/48/569579148.db2.gz HCXPWQBFCFFNLE-IBGZPJMESA-N -1 3 441.915 3.936 50 10 IHCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)S1 ZINC000001150192 555656064 /nfs/dbraw/zinc/65/60/64/555656064.db2.gz BUPUQQVIQGUMIV-MFOYZWKCSA-N -1 3 431.857 3.934 50 10 IHCAHM O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccccc1[O-] ZINC000001230922 555686620 /nfs/dbraw/zinc/68/66/20/555686620.db2.gz BUCYZUBVHMVTFC-ZROIWOOFSA-N -1 3 435.324 3.701 50 10 IHCAHM CCN(CC)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000000715272 557148166 /nfs/dbraw/zinc/14/81/66/557148166.db2.gz WHMDNAXBUHFIIE-LVCYWYKZSA-N -1 3 435.446 3.637 50 10 IHCAHM Cn1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c2ccccc21 ZINC000001874720 568917214 /nfs/dbraw/zinc/91/72/14/568917214.db2.gz ULGFNGLTYATNFY-YVLHZVERSA-N -1 3 438.490 3.633 50 10 IHCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2F)N2CCc3ccccc32)cc1 ZINC000016914990 569165984 /nfs/dbraw/zinc/16/59/84/569165984.db2.gz YJAAFZZRYGEBID-QHCPKHFHSA-N -1 3 439.556 3.974 50 10 IHCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccccc2F)N2CCc3ccccc32)cc1 ZINC000016914986 569166126 /nfs/dbraw/zinc/16/61/26/569166126.db2.gz YJAAFZZRYGEBID-HSZRJFAPSA-N -1 3 439.556 3.974 50 10 IHCAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(OC)ccc1O)C[C@@H](c1ccccc1[O-])N2 ZINC000015830411 569456960 /nfs/dbraw/zinc/45/69/60/569456960.db2.gz VDIJELSXCGJEEX-IBGZPJMESA-N -1 3 439.512 3.579 50 10 IHCAHM C[C@@]1(C2CCN(Cc3cc(Cl)ccc3[O-])CC2)NC(=O)N(Cc2ccsc2)C1=O ZINC000012100278 525823423 /nfs/dbraw/zinc/82/34/23/525823423.db2.gz NOUOPLVNKAZHRZ-NRFANRHFSA-N -1 3 433.961 3.830 50 10 IHCAHM O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cc3oc4ccccc4c3cc2[O-])CC1 ZINC000012848057 526495547 /nfs/dbraw/zinc/49/55/47/526495547.db2.gz MPQJHKUIXUWMPO-VWLOTQADSA-N -1 3 444.487 3.776 50 10 IHCAHM CCOc1c(Br)cc(Br)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000013941030 556338167 /nfs/dbraw/zinc/33/81/67/556338167.db2.gz SEYXHPMFHSTJHQ-VZUCSPMQSA-N -1 3 448.136 3.717 50 10 IHCAHM CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3[O-])[C@H]2C1=O ZINC000135634532 557403747 /nfs/dbraw/zinc/40/37/47/557403747.db2.gz OHZDMHXAYPJNCU-GUDVDZBRSA-N -1 3 445.313 3.801 50 10 IHCAHM CN(C)c1ccc([C@@H]2Nc3ccccc3C(=O)N2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003641598 569211961 /nfs/dbraw/zinc/21/19/61/569211961.db2.gz MKFSAOVMEASYJP-OAQYLSRUSA-N -1 3 431.452 3.572 50 10 IHCAHM COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21 ZINC000010214540 569579163 /nfs/dbraw/zinc/57/91/63/569579163.db2.gz HCXPWQBFCFFNLE-LJQANCHMSA-N -1 3 441.915 3.936 50 10 IHCAHM O=C(C1CCN(Cc2cc(Cl)ccc2[O-])CC1)N1CCN(c2ccccc2F)CC1 ZINC000012631151 526303271 /nfs/dbraw/zinc/30/32/71/526303271.db2.gz XHPPMHSOJRFBLL-UHFFFAOYSA-N -1 3 431.939 3.746 50 10 IHCAHM O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2c([O-])ccc3c(=O)c(-c4ccccc4)coc32)C1 ZINC000020761095 527487746 /nfs/dbraw/zinc/48/77/46/527487746.db2.gz AIDOZOLLMZNRMH-MJGOQNOKSA-N -1 3 440.499 3.947 50 10 biogenic IHCAHM Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(Br)ccc2[O-])cc1 ZINC000008397350 556164217 /nfs/dbraw/zinc/16/42/17/556164217.db2.gz CNRFYIQFTTZXIG-QGZVFWFLSA-N -1 3 432.343 3.895 50 10 IHCAHM Cc1ccc(C)n1-c1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2[O-])cc1 ZINC000071939408 556731196 /nfs/dbraw/zinc/73/11/96/556731196.db2.gz FRZATDRYFCBMDZ-UHFFFAOYSA-N -1 3 425.510 3.592 50 10 IHCAHM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)[N-]C3=NC4=CC=C=C[C@H]4S3)C2=O)cc1 ZINC000026771398 557247708 /nfs/dbraw/zinc/24/77/08/557247708.db2.gz CWYHEWDXDLNUKP-WISAJEAXSA-N -1 3 439.587 3.783 50 10 IHCAHM COc1cc(C(C)=O)ccc1OC[C@H](O)CN(Cc1ccco1)Cc1ccccc1[O-] ZINC000003342388 569446972 /nfs/dbraw/zinc/44/69/72/569446972.db2.gz CGOJTLQHODCMLN-HXUWFJFHSA-N -1 3 425.481 3.639 50 10 IHCAHM O=S(=O)(c1cccs1)N1CCN(Cc2cc3c(cc2[O-])[nH]c2ccccc23)CC1 ZINC000049581394 557116606 /nfs/dbraw/zinc/11/66/06/557116606.db2.gz QNGMMJWTJXVGDC-UHFFFAOYSA-N -1 3 427.551 3.595 50 10 IHCAHM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)[N-]C3=NC4=CC=C=C[C@@H]4S3)C2=O)cc1 ZINC000026771397 557247846 /nfs/dbraw/zinc/24/78/46/557247846.db2.gz CWYHEWDXDLNUKP-BQGMYUGNSA-N -1 3 439.587 3.783 50 10 IHCAHM CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3[O-])[C@H]2C1=O ZINC000101997202 557311115 /nfs/dbraw/zinc/31/11/15/557311115.db2.gz OHZDMHXAYPJNCU-CEXWTWQISA-N -1 3 445.313 3.801 50 10 IHCAHM COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccccc1[O-] ZINC000014997789 557841017 /nfs/dbraw/zinc/84/10/17/557841017.db2.gz BHNVPECGHKKPHU-OFNKIYASSA-N -1 3 430.504 3.605 50 10 IHCAHM N=C1/C(=C/c2cc(Br)ccc2[O-])C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000015800397 568839629 /nfs/dbraw/zinc/83/96/29/568839629.db2.gz KIHNXTRQPVGSBO-HJDDMPKESA-N -1 3 427.283 3.822 50 10 IHCAHM CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298044 569131883 /nfs/dbraw/zinc/13/18/83/569131883.db2.gz FXOMMLNJRXQZFT-IBGZPJMESA-N -1 3 441.915 3.637 50 10 biogenic IHCAHM CS(=O)(=O)Nc1ccccc1[C@@H]1CC(c2ccccc2[O-])=NN1C(=O)c1ccccc1 ZINC000252481051 569186489 /nfs/dbraw/zinc/18/64/89/569186489.db2.gz CHGZEBQWZPCTHU-NRFANRHFSA-N -1 3 435.505 3.755 50 10 IHCAHM [O-]c1c([C@H](c2ccc(C(F)(F)F)cc2)N2CCN(CCO)CC2)ccc2cccnc12 ZINC000019789787 569329288 /nfs/dbraw/zinc/32/92/88/569329288.db2.gz GFRXMINJBHBBBN-NRFANRHFSA-N -1 3 431.458 3.659 50 10 IHCAHM Cc1cc(C(=O)COC(=O)c2cccc([N-]S(C)(=O)=O)c2)c(C)n1-c1ccccc1 ZINC000003333573 569446549 /nfs/dbraw/zinc/44/65/49/569446549.db2.gz OLPSZWKQQSSPLV-UHFFFAOYSA-N -1 3 426.494 3.505 50 10 IHCAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2ccccc2)[C@@H](c2ccccc2O)C1 ZINC000009418921 569532488 /nfs/dbraw/zinc/53/24/88/569532488.db2.gz UTEPDQTXASCJSN-OAQYLSRUSA-N -1 3 435.505 3.755 50 10 IHCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccccc12 ZINC000009060073 556243917 /nfs/dbraw/zinc/24/39/17/556243917.db2.gz LEPYZCGZSPCTNX-HAHDFKILSA-N -1 3 434.471 3.679 50 10 IHCAHM O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000013787419 556309486 /nfs/dbraw/zinc/30/94/86/556309486.db2.gz QHXZPCUSIUFKAP-NJDAHSKKSA-N -1 3 436.851 3.802 50 10 IHCAHM COc1ccc(S[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccc(OC)cc3[O-])C2)cc1 ZINC000014889412 556456213 /nfs/dbraw/zinc/45/62/13/556456213.db2.gz CJOGJNJZAIWQGI-RTWAWAEBSA-N -1 3 430.570 3.669 50 10 IHCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000015277551 556514939 /nfs/dbraw/zinc/51/49/39/556514939.db2.gz HJHKXSHNECMLOX-BOCITWAFSA-N -1 3 444.487 3.619 50 10 IHCAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c(OC)c1 ZINC000001298579 568778831 /nfs/dbraw/zinc/77/88/31/568778831.db2.gz YVQCXQLTQGTPIL-SXGWCWSVSA-N -1 3 434.926 3.903 50 10 IHCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cccs2)N2CCc3ccccc32)cc1 ZINC000016915009 569165987 /nfs/dbraw/zinc/16/59/87/569165987.db2.gz RCODAYGBQVDTFF-NRFANRHFSA-N -1 3 427.595 3.896 50 10 IHCAHM Cc1cc(C(=O)COC(=O)c2cccc([N-]S(C)(=O)=O)c2)c(C)n1-c1ccc(F)cc1 ZINC000003338857 569446745 /nfs/dbraw/zinc/44/67/45/569446745.db2.gz SGDXFRUFGDSAAJ-UHFFFAOYSA-N -1 3 444.484 3.644 50 10 IHCAHM CCOC(=O)N1CCC2(CC1)N=C(c1cc(OC)ccc1O)C[C@H](c1ccccc1[O-])N2 ZINC000015830409 569457000 /nfs/dbraw/zinc/45/70/00/569457000.db2.gz VDIJELSXCGJEEX-LJQANCHMSA-N -1 3 439.512 3.579 50 10 IHCAHM CCn1c2ccccc2c2cc(N=Cc3c(C)[n-]n([C@@H]4CCS(=O)(=O)C4)c3=O)ccc21 ZINC000008993245 569495445 /nfs/dbraw/zinc/49/54/45/569495445.db2.gz RJVDGUIVUNJRCZ-UOBPLZBXSA-N -1 3 436.537 3.515 50 10 IHCAHM O=c1oc2c(ccc([O-])c2CN2CCN(Cc3ccccc3)CC2)cc1-c1ccccn1 ZINC000041584955 527497688 /nfs/dbraw/zinc/49/76/88/527497688.db2.gz FEMAHODYZTYBND-UHFFFAOYSA-N -1 3 427.504 3.878 50 10 IHCAHM CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3[O-])[C@@H]2C1=O ZINC000229967850 556413359 /nfs/dbraw/zinc/41/33/59/556413359.db2.gz OHZDMHXAYPJNCU-IPMKNSEASA-N -1 3 445.313 3.801 50 10 IHCAHM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000019995781 556957056 /nfs/dbraw/zinc/95/70/56/556957056.db2.gz QTJOPFDQBFLEIX-KQWNVCNZSA-N -1 3 446.551 3.531 50 10 IHCAHM COc1ccc(N2CCN(Cc3nc(=O)c4c(-c5ccccc5)csc4[n-]3)CC2)cc1 ZINC000025387619 557206981 /nfs/dbraw/zinc/20/69/81/557206981.db2.gz RRGSZUKYZDIZKZ-UHFFFAOYSA-N -1 3 432.549 3.982 50 10 IHCAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000102758776 557384267 /nfs/dbraw/zinc/38/42/67/557384267.db2.gz QHXZPCUSIUFKAP-PWRODBHTSA-N -1 3 436.851 3.802 50 10 IHCAHM CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@H]1c1cc(Br)ccc1[O-] ZINC000001086615 568657525 /nfs/dbraw/zinc/65/75/25/568657525.db2.gz ILWKDYDOSPLXLF-KRWDZBQOSA-N -1 3 431.286 3.825 50 10 IHCAHM CCOC(=O)C(=Cc1ccc(N(C)C)c([N+](=O)[O-])c1)c1nc(=O)c2c(C)c(C)sc2[n-]1 ZINC000033467011 520392672 /nfs/dbraw/zinc/39/26/72/520392672.db2.gz PSTMQKFWUUASFI-NTEUORMPSA-N -1 3 442.497 3.679 50 10 IHCAHM O=C(CN1CCN(Cc2c([O-])ccc3ccncc32)CC1)Nc1ccccc1C(F)(F)F ZINC000022789993 526773522 /nfs/dbraw/zinc/77/35/22/526773522.db2.gz FQUSRPXBTDQOKE-UHFFFAOYSA-N -1 3 444.457 3.716 50 10 IHCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccc(OC)cc1 ZINC000018254462 557254636 /nfs/dbraw/zinc/25/46/36/557254636.db2.gz NJVBRKXLHFSWML-DEDYPNTBSA-N -1 3 436.493 3.957 50 10 IHCAHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(OC)cc1 ZINC000018254462 557254638 /nfs/dbraw/zinc/25/46/38/557254638.db2.gz NJVBRKXLHFSWML-DEDYPNTBSA-N -1 3 436.493 3.957 50 10 IHCAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1OC ZINC000001300977 568779029 /nfs/dbraw/zinc/77/90/29/568779029.db2.gz UHWANIMJYLQHDX-YBEGLDIGSA-N -1 3 434.926 3.903 50 10 IHCAHM Cn1c2cc(-c3cccnc3)c([O-])c3c2c(c1CS(=O)(=O)c1ccccc1)C(=O)N(C)C3 ZINC000085392391 568817083 /nfs/dbraw/zinc/81/70/83/568817083.db2.gz YOPWOUBSCDDNIA-UHFFFAOYSA-N -1 3 447.516 3.505 50 10 IHCAHM CN1CCN(Cc2c3c(ccc2[O-])occ3C(=O)c2ccc(Br)s2)CC1 ZINC000253412158 568903385 /nfs/dbraw/zinc/90/33/85/568903385.db2.gz QAZCQLIESBNKLY-UHFFFAOYSA-N -1 3 435.343 3.941 50 10 IHCAHM O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000009232642 569513804 /nfs/dbraw/zinc/51/38/04/569513804.db2.gz QHXZPCUSIUFKAP-QHAWAJNXSA-N -1 3 436.851 3.802 50 10 IHCAHM O=C([N-]N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccccc1Br ZINC000001210269 555681869 /nfs/dbraw/zinc/68/18/69/555681869.db2.gz UZTMYLXBFCZCOZ-ZROIWOOFSA-N -1 3 435.324 3.701 50 10 IHCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000013892672 556326917 /nfs/dbraw/zinc/32/69/17/556326917.db2.gz ZHDHEMHYAWNDRK-MFOYZWKCSA-N -1 3 431.857 3.934 50 10 IHCAHM COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000102711262 557373670 /nfs/dbraw/zinc/37/36/70/557373670.db2.gz UUBLHKKQSQBZJU-WXFUMESZSA-N -1 3 443.503 3.812 50 10 IHCAHM Cc1cc(/C=C2/C(=N)N3N=C(c4ccc([O-])cc4)SC3=NC2=O)c(C)n1C[C@@H]1CCCO1 ZINC000003859192 568754886 /nfs/dbraw/zinc/75/48/86/568754886.db2.gz AVMWBRZDMDNCDT-UMFZHOMRSA-N -1 3 449.536 3.657 50 10 IHCAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000136371520 556689206 /nfs/dbraw/zinc/68/92/06/556689206.db2.gz QHXZPCUSIUFKAP-PCCBWWKXSA-N -1 3 436.851 3.802 50 10 IHCAHM CCn1c2ccccc2c2cc(N=Cc3c(C)[n-]n([C@H]4CCS(=O)(=O)C4)c3=O)ccc21 ZINC000103516640 557438177 /nfs/dbraw/zinc/43/81/77/557438177.db2.gz RJVDGUIVUNJRCZ-IZQLPPHKSA-N -1 3 436.537 3.515 50 10 IHCAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000245241718 568913278 /nfs/dbraw/zinc/91/32/78/568913278.db2.gz NQUPGJZOCGMEGD-WXFUMESZSA-N -1 3 443.503 3.812 50 10 IHCAHM COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000245328544 568915056 /nfs/dbraw/zinc/91/50/56/568915056.db2.gz UUBLHKKQSQBZJU-TZRRMPRUSA-N -1 3 443.503 3.812 50 10 IHCAHM O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000013062060 569308668 /nfs/dbraw/zinc/30/86/68/569308668.db2.gz GQDNIIZOAJLPKT-UHFFFAOYSA-N -1 3 436.577 3.931 50 10 IHCAHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccncc1 ZINC000008400677 132281467 /nfs/dbraw/zinc/28/14/67/132281467.db2.gz MATWTPZQKPKOEF-DEDYPNTBSA-N -1 3 430.533 3.937 50 10 IHCAHM Cc1cccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(Br)ccc2[O-])c1 ZINC000001187690 555674916 /nfs/dbraw/zinc/67/49/16/555674916.db2.gz DJCQMPYLXSMWFQ-KRWDZBQOSA-N -1 3 432.343 3.895 50 10 IHCAHM COC(=O)c1cc2ccccc2c(CN(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1[O-] ZINC000012990140 556428386 /nfs/dbraw/zinc/42/83/86/556428386.db2.gz PUHHSSVKDSKLIM-INIZCTEOSA-N -1 3 445.562 3.583 50 10 IHCAHM Cc1ccccc1N1CCN(Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023935336 557126223 /nfs/dbraw/zinc/12/62/23/557126223.db2.gz PXVKMLOLEVTWQE-UHFFFAOYSA-N -1 3 445.563 3.648 50 10 IHCAHM O=C(C1CCN(Cc2cc(Cl)ccc2[O-])CC1)N1CCN(Cc2ccccc2)CC1 ZINC000000819224 557261197 /nfs/dbraw/zinc/26/11/97/557261197.db2.gz OPKYLRNAMYLNOA-UHFFFAOYSA-N -1 3 427.976 3.602 50 10 IHCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245235059 568913014 /nfs/dbraw/zinc/91/30/14/568913014.db2.gz HJHKXSHNECMLOX-SRCYTUNASA-N -1 3 444.487 3.619 50 10 IHCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cccs2)N2CCc3ccccc3C2)cc1 ZINC000016915018 569166000 /nfs/dbraw/zinc/16/60/00/569166000.db2.gz HOIGUDWWWKWHBM-QFIPXVFZSA-N -1 3 441.622 3.892 50 10 IHCAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)N(Cc3ccccc3O)C[C@H]3CCCO3)c2)n1 ZINC000069535304 569506895 /nfs/dbraw/zinc/50/68/95/569506895.db2.gz TUTWIHLHMXURCW-OAQYLSRUSA-N -1 3 448.523 3.918 50 10 IHCAHM COc1cc(Br)c(Br)c(/C=C2/SC(=S)N(C)C2=O)c1[O-] ZINC000009296474 569520470 /nfs/dbraw/zinc/52/04/70/569520470.db2.gz DHKDKGWEEHSXOJ-FPYGCLRLSA-N -1 3 439.150 3.757 50 10 IHCAHM COC(=O)c1cc2ccccc2c(CN(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1[O-] ZINC000012990136 556428292 /nfs/dbraw/zinc/42/82/92/556428292.db2.gz PUHHSSVKDSKLIM-MRXNPFEDSA-N -1 3 445.562 3.583 50 10 IHCAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)c2c1 ZINC000013059089 556450125 /nfs/dbraw/zinc/45/01/25/556450125.db2.gz OHQQRFQKKNSGQY-UHFFFAOYSA-N -1 3 440.565 3.677 50 10 IHCAHM Cc1cc(/C=C2/C(=N)N3N=C(c4ccc([O-])cc4)SC3=NC2=O)c(C)n1C[C@H]1CCCO1 ZINC000009267054 569517489 /nfs/dbraw/zinc/51/74/89/569517489.db2.gz AVMWBRZDMDNCDT-NZFGJBMBSA-N -1 3 449.536 3.657 50 10 IHCAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccccc2O)C1 ZINC000009060532 556244022 /nfs/dbraw/zinc/24/40/22/556244022.db2.gz YKDXXBFHCNNCMC-SFHVURJKSA-N -1 3 441.534 3.817 50 10 IHCAHM COc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000032955253 557271873 /nfs/dbraw/zinc/27/18/73/557271873.db2.gz FMVJIJASQCLSJR-OAQYLSRUSA-N -1 3 427.932 3.917 50 10 biogenic IHCAHM Cc1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3[O-])[nH]c3ccccc34)CC2)cc1 ZINC000013165388 569125783 /nfs/dbraw/zinc/12/57/83/569125783.db2.gz QKHGGOWFGBZOML-UHFFFAOYSA-N -1 3 435.549 3.842 50 10 IHCAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102712053 557374142 /nfs/dbraw/zinc/37/41/42/557374142.db2.gz NQUPGJZOCGMEGD-TZRRMPRUSA-N -1 3 443.503 3.812 50 10 IHCAHM CCN(CC)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1 ZINC000006144496 568846084 /nfs/dbraw/zinc/84/60/84/568846084.db2.gz WHMDNAXBUHFIIE-LQWHRVPQSA-N -1 3 435.446 3.637 50 10 IHCAHM COc1ccc(N2C(=O)[C@]3(C)C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000245298190 569502528 /nfs/dbraw/zinc/50/25/28/569502528.db2.gz YFFJVCKJFJHJKI-SLSDLSHTSA-N -1 3 430.460 3.842 50 10 IHCAHM COc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc(Br)c1[O-] ZINC000013897118 556329798 /nfs/dbraw/zinc/32/97/98/556329798.db2.gz NYTRTOMIMBCJIB-AUWJEWJLSA-N -1 3 437.340 3.960 50 10 IHCAHM CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3[O-])[C@@H]2C1=O ZINC000101997199 557311092 /nfs/dbraw/zinc/31/10/92/557311092.db2.gz OHZDMHXAYPJNCU-GBESFXJTSA-N -1 3 445.313 3.801 50 10 IHCAHM COc1ccc(N2C(=O)[C@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000103561127 568897738 /nfs/dbraw/zinc/89/77/38/568897738.db2.gz YFFJVCKJFJHJKI-HWBMXIPRSA-N -1 3 430.460 3.842 50 10 IHCAHM CCN(C)C(=O)c1cccc(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000089960830 569169097 /nfs/dbraw/zinc/16/90/97/569169097.db2.gz UAGJEJDVRXQIGC-FQEVSTJZSA-N -1 3 429.948 3.532 50 10 IHCAHM COc1ccc(N2C(=O)[C@@]3(C)C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000020069314 569333162 /nfs/dbraw/zinc/33/31/62/569333162.db2.gz YFFJVCKJFJHJKI-WRALFONMSA-N -1 3 430.460 3.842 50 10 IHCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1ccccc1 ZINC000018032045 557230561 /nfs/dbraw/zinc/23/05/61/557230561.db2.gz FAUJXPYGPKHRCD-QNGOZBTKSA-N -1 3 434.521 3.668 50 10 IHCAHM COc1ccc2ccc([O-])c(CN3c4ccccc4CC[C@H]3C(=O)N3CCN(C)CC3)c2c1 ZINC000083881684 568784361 /nfs/dbraw/zinc/78/43/61/568784361.db2.gz KRXCQNZGLDKOGL-VWLOTQADSA-N -1 3 445.563 3.649 50 10 IHCAHM