smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)c1ccc(O[C@H]2COCC[N@H+](Cc3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000077265866 291384052 /nfs/dbraw/zinc/38/40/52/291384052.db2.gz MVWUOBKIHRPVQF-XMMPIXPASA-N 1 2 437.561 4.037 40 0 biogenic,in-vitro IIABLO CS(=O)(=O)c1ccc(O[C@H]2COCC[N@@H+](Cc3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000077265866 291384056 /nfs/dbraw/zinc/38/40/56/291384056.db2.gz MVWUOBKIHRPVQF-XMMPIXPASA-N 1 2 437.561 4.037 40 0 biogenic,in-vitro IIABLO C[C@H](O)c1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)onc1-c1ccc(Cl)cc1 ZINC000253401576 291384650 /nfs/dbraw/zinc/38/46/50/291384650.db2.gz NIERNRKPDAMIKF-INIZCTEOSA-N 1 2 425.916 4.006 40 0 biogenic,in-vitro IIABLO CCC[C@H](c1nnnn1Cc1ccc(OC)cc1)[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000013504882 535722785 /nfs/dbraw/zinc/72/27/85/535722785.db2.gz RGJKCZKCBQLZAA-XMMPIXPASA-N 1 2 434.588 4.010 40 0 IIABLO Cc1cccc2cc(C[NH2+]c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)c(=O)[nH]c12 ZINC000012088281 556401209 /nfs/dbraw/zinc/40/12/09/556401209.db2.gz HLATYOOCJYDMQM-UHFFFAOYSA-N 1 2 442.519 4.004 40 0 IIABLO Cc1ccc2[nH]c([C@H]3CCCN(C(=O)C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)C3)c(-c3ccncc3)c2c1 ZINC000072396767 556609649 /nfs/dbraw/zinc/60/96/49/556609649.db2.gz AHKFVQLFEINURJ-VWPQPMDRSA-N 1 2 446.595 4.354 40 0 IIABLO Cc1ccc2[nH]c([C@H]3CCCN(C(=O)C[N@H+]4C[C@@H](C)O[C@@H](C)C4)C3)c(-c3ccncc3)c2c1 ZINC000072396767 556609653 /nfs/dbraw/zinc/60/96/53/556609653.db2.gz AHKFVQLFEINURJ-VWPQPMDRSA-N 1 2 446.595 4.354 40 0 IIABLO COc1ccc(C[N@@H+]2CCc3nc(-c4ccccn4)nc(NCC(=O)C(C)(C)C)c3C2)cc1 ZINC000019080971 556695787 /nfs/dbraw/zinc/69/57/87/556695787.db2.gz ZENIVSZMFBOLSB-UHFFFAOYSA-N 1 2 445.567 4.133 40 0 IIABLO COc1ccc(C[N@H+]2CCc3nc(-c4ccccn4)nc(NCC(=O)C(C)(C)C)c3C2)cc1 ZINC000019080971 556695789 /nfs/dbraw/zinc/69/57/89/556695789.db2.gz ZENIVSZMFBOLSB-UHFFFAOYSA-N 1 2 445.567 4.133 40 0 IIABLO O=C(COC[C@@H]1CCCO1)N1CCC[C@@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019373372 556750334 /nfs/dbraw/zinc/75/03/34/556750334.db2.gz KDLFPQMWFIGDPR-MJGOQNOKSA-N 1 2 440.569 4.041 40 0 IIABLO Cc1cccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c12 ZINC000000926303 556753223 /nfs/dbraw/zinc/75/32/23/556753223.db2.gz MQQAXLLWWHIPPA-UHFFFAOYSA-N 1 2 442.567 4.183 40 0 IIABLO Cc1cccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c12 ZINC000000926303 556753227 /nfs/dbraw/zinc/75/32/27/556753227.db2.gz MQQAXLLWWHIPPA-UHFFFAOYSA-N 1 2 442.567 4.183 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006301210 556832226 /nfs/dbraw/zinc/83/22/26/556832226.db2.gz PDNDEHNUZSUNSV-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006301210 556832228 /nfs/dbraw/zinc/83/22/28/556832228.db2.gz PDNDEHNUZSUNSV-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1C ZINC000006321400 556832845 /nfs/dbraw/zinc/83/28/45/556832845.db2.gz YTVDOPNTVGGRIU-XMMPIXPASA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)cc12 ZINC000006405799 556834242 /nfs/dbraw/zinc/83/42/42/556834242.db2.gz YVVCVPLSNLEBLV-XMMPIXPASA-N 1 2 442.567 4.001 40 0 IIABLO CN1CCCc2cc(C(=O)N3CCC(c4ccc(-c5ccc(N)[nH+]c5)cn4)CC3)ccc21 ZINC000019687821 556842266 /nfs/dbraw/zinc/84/22/66/556842266.db2.gz KQHRXFKNFVAGBG-UHFFFAOYSA-N 1 2 427.552 4.128 40 0 IIABLO C[C@@]1(C2CC[NH+](CC(=O)Nc3nccs3)CC2)CCCCN(Cc2ccccc2)C1=O ZINC000019744089 556889582 /nfs/dbraw/zinc/88/95/82/556889582.db2.gz OPNSXTMUWVJADS-DEOSSOPVSA-N 1 2 440.613 4.013 40 0 IIABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)C1 ZINC000019762392 556906849 /nfs/dbraw/zinc/90/68/49/556906849.db2.gz FCMJERFIRXTYDP-VWLOTQADSA-N 1 2 449.599 4.341 40 0 IIABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)C1 ZINC000019762392 556906851 /nfs/dbraw/zinc/90/68/51/556906851.db2.gz FCMJERFIRXTYDP-VWLOTQADSA-N 1 2 449.599 4.341 40 0 IIABLO CC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCC[N@H+](CC(=O)c3cc(C)sc3C)C2)C1 ZINC000072334280 556906947 /nfs/dbraw/zinc/90/69/47/556906947.db2.gz YRXMBGHOVXQECH-XMMPIXPASA-N 1 2 426.582 4.132 40 0 IIABLO CC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCC[N@@H+](CC(=O)c3cc(C)sc3C)C2)C1 ZINC000072334280 556906949 /nfs/dbraw/zinc/90/69/49/556906949.db2.gz YRXMBGHOVXQECH-XMMPIXPASA-N 1 2 426.582 4.132 40 0 IIABLO CC[NH+]1CCN(C(=O)c2sc3ccccc3c2C[C@@H]2CCCCCN2C(C)=O)CC1 ZINC000072370829 556936910 /nfs/dbraw/zinc/93/69/10/556936910.db2.gz FKFUMEQLRCCNBI-IBGZPJMESA-N 1 2 427.614 4.013 40 0 IIABLO COc1ccccc1S(=O)(=O)N1CCC(c2ccc(Nc3[nH+]cccc3C)cn2)CC1 ZINC000072374337 556947979 /nfs/dbraw/zinc/94/79/79/556947979.db2.gz OSFOYRSFBDSSGG-UHFFFAOYSA-N 1 2 438.553 4.106 40 0 IIABLO COc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1cncc(Nc3ncccc3C)n1)OCCO2 ZINC000072376431 556954748 /nfs/dbraw/zinc/95/47/48/556954748.db2.gz MMUOKEWNIGGHKU-LJQANCHMSA-N 1 2 433.512 4.041 40 0 IIABLO COc1cc2c(cc1C[N@H+]1CCC[C@@H]1c1cncc(Nc3ncccc3C)n1)OCCO2 ZINC000072376431 556954751 /nfs/dbraw/zinc/95/47/51/556954751.db2.gz MMUOKEWNIGGHKU-LJQANCHMSA-N 1 2 433.512 4.041 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409184013 556990422 /nfs/dbraw/zinc/99/04/22/556990422.db2.gz WDLCOFPPGASYHC-QHCPKHFHSA-N 1 2 448.523 4.151 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409184013 556990426 /nfs/dbraw/zinc/99/04/26/556990426.db2.gz WDLCOFPPGASYHC-QHCPKHFHSA-N 1 2 448.523 4.151 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000001224735 557120386 /nfs/dbraw/zinc/12/03/86/557120386.db2.gz ZPNKZRTWKGAWLY-WAIKUNEKSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000001224735 557120389 /nfs/dbraw/zinc/12/03/89/557120389.db2.gz ZPNKZRTWKGAWLY-WAIKUNEKSA-N 1 2 434.588 4.458 40 0 IIABLO COc1ccc(CN(CCCn2cc[nH+]c2)C(=O)c2cc3sccc3n2C)c(OC)c1 ZINC000013083085 557276570 /nfs/dbraw/zinc/27/65/70/557276570.db2.gz NNQNKOJILCOMEQ-UHFFFAOYSA-N 1 2 438.553 4.186 40 0 IIABLO CCC[C@H](c1nnnn1CCc1ccccc1)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000013505428 557339824 /nfs/dbraw/zinc/33/98/24/557339824.db2.gz VKTUXLVKTHBCTF-OAQYLSRUSA-N 1 2 447.612 4.189 40 0 IIABLO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@@H]21 ZINC000020111497 557515409 /nfs/dbraw/zinc/51/54/09/557515409.db2.gz UXZOQOXHDQJUIB-GHIMHLSJSA-N 1 2 427.585 4.185 40 0 IIABLO CC(=O)Nc1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000015674172 560230926 /nfs/dbraw/zinc/23/09/26/560230926.db2.gz IQWZHNBXRDDATB-MOPGFXCFSA-N 1 2 446.429 4.022 40 0 biogenic,in-vitro IIABLO CC(=O)Nc1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000015674172 560230927 /nfs/dbraw/zinc/23/09/27/560230927.db2.gz IQWZHNBXRDDATB-MOPGFXCFSA-N 1 2 446.429 4.022 40 0 biogenic,in-vitro IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257205883 568667997 /nfs/dbraw/zinc/66/79/97/568667997.db2.gz BAYMQWHXYVLVSX-XMMPIXPASA-N 1 2 449.574 4.377 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257205883 568668000 /nfs/dbraw/zinc/66/80/00/568668000.db2.gz BAYMQWHXYVLVSX-XMMPIXPASA-N 1 2 449.574 4.377 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@H]2C[N@H+](Cc3ccc4c(c3)CC(C)(C)O4)CCO2)n1 ZINC000257234809 568681366 /nfs/dbraw/zinc/68/13/66/568681366.db2.gz GVDYRZWWHUUGQK-OAQYLSRUSA-N 1 2 437.569 4.272 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@H]2C[N@@H+](Cc3ccc4c(c3)CC(C)(C)O4)CCO2)n1 ZINC000257234809 568681368 /nfs/dbraw/zinc/68/13/68/568681368.db2.gz GVDYRZWWHUUGQK-OAQYLSRUSA-N 1 2 437.569 4.272 40 0 IIABLO COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccccc3Cn3cc[nH+]c3)n2)c1 ZINC000257237929 568682857 /nfs/dbraw/zinc/68/28/57/568682857.db2.gz HIWPMNLQYLHOFM-DEOSSOPVSA-N 1 2 439.519 4.374 40 0 IIABLO C[N@H+](CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccn1 ZINC000257248768 568687898 /nfs/dbraw/zinc/68/78/98/568687898.db2.gz JFCWWOJLVMOGOR-JOCHJYFZSA-N 1 2 438.959 4.499 40 0 IIABLO C[N@@H+](CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccn1 ZINC000257248768 568687899 /nfs/dbraw/zinc/68/78/99/568687899.db2.gz JFCWWOJLVMOGOR-JOCHJYFZSA-N 1 2 438.959 4.499 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257252802 568689970 /nfs/dbraw/zinc/68/99/70/568689970.db2.gz JWENYNFUGMSDMK-DEOSSOPVSA-N 1 2 449.574 4.281 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257252802 568689971 /nfs/dbraw/zinc/68/99/71/568689971.db2.gz JWENYNFUGMSDMK-DEOSSOPVSA-N 1 2 449.574 4.281 40 0 IIABLO COc1cccc2cc(CNc3cc(-c4c[nH]nc4[C@@H]4CCN(C(C)=O)C4)cc[nH+]3)oc21 ZINC000257264137 568695047 /nfs/dbraw/zinc/69/50/47/568695047.db2.gz LTBWCROSZGSIRH-GOSISDBHSA-N 1 2 431.496 4.174 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccncc3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257285051 568704421 /nfs/dbraw/zinc/70/44/21/568704421.db2.gz PFKPLBMWVCBQCP-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccncc3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257285051 568704423 /nfs/dbraw/zinc/70/44/23/568704423.db2.gz PFKPLBMWVCBQCP-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO CCn1c(CN2CCO[C@H](c3ccc(Nc4[nH+]cccc4C)cn3)C2)nc2ccccc21 ZINC000257306741 568714152 /nfs/dbraw/zinc/71/41/52/568714152.db2.gz SVQHRVZOGIHNGM-QHCPKHFHSA-N 1 2 428.540 4.472 40 0 IIABLO CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)[C@H]3C[C@H]21 ZINC000257316929 568718617 /nfs/dbraw/zinc/71/86/17/568718617.db2.gz VHPNENHFMIVNTJ-OUMDNPPYSA-N 1 2 443.547 4.463 40 0 IIABLO Cc1[nH]c2ccc(F)cc2c1C[N@@H+]1CCO[C@H](c2cc(Nc3nncs3)cc(C)n2)C1 ZINC000257327794 568723441 /nfs/dbraw/zinc/72/34/41/568723441.db2.gz XCTVLSQRFJGBIY-NRFANRHFSA-N 1 2 438.532 4.487 40 0 IIABLO Cc1[nH]c2ccc(F)cc2c1C[N@H+]1CCO[C@H](c2cc(Nc3nncs3)cc(C)n2)C1 ZINC000257327794 568723443 /nfs/dbraw/zinc/72/34/43/568723443.db2.gz XCTVLSQRFJGBIY-NRFANRHFSA-N 1 2 438.532 4.487 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@H](c3cccc(Nc4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329659 568724110 /nfs/dbraw/zinc/72/41/10/568724110.db2.gz XKXDEVBFHBYKJM-FQEVSTJZSA-N 1 2 438.532 4.364 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@H](c3cccc(Nc4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329659 568724113 /nfs/dbraw/zinc/72/41/13/568724113.db2.gz XKXDEVBFHBYKJM-FQEVSTJZSA-N 1 2 438.532 4.364 40 0 IIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccccc1F ZINC000261366236 568733767 /nfs/dbraw/zinc/73/37/67/568733767.db2.gz YESCCPPVXAYNEI-OAQYLSRUSA-O 1 2 425.509 4.081 40 0 IIABLO COc1ccc(C(=O)N2CC[C@@]3(C2)CO[C@H](c2ccc(C(F)(F)F)cc2)C[N@@H+]3C)cc1 ZINC000306138935 568770984 /nfs/dbraw/zinc/77/09/84/568770984.db2.gz SLCOHUMBWUKHGT-RBBKRZOGSA-N 1 2 434.458 4.002 40 0 IIABLO COc1ccc(C(=O)N2CC[C@@]3(C2)CO[C@H](c2ccc(C(F)(F)F)cc2)C[N@H+]3C)cc1 ZINC000306138935 568770987 /nfs/dbraw/zinc/77/09/87/568770987.db2.gz SLCOHUMBWUKHGT-RBBKRZOGSA-N 1 2 434.458 4.002 40 0 IIABLO O=C(NCc1ccc(F)cc1)c1nc([C@H]2CCC[N@@H+]2Cc2ccccn2)n2ccccc12 ZINC000306144850 568773851 /nfs/dbraw/zinc/77/38/51/568773851.db2.gz ZQENUTUSQFZNLX-JOCHJYFZSA-N 1 2 429.499 4.136 40 0 IIABLO O=C(NCc1ccc(F)cc1)c1nc([C@H]2CCC[N@H+]2Cc2ccccn2)n2ccccc12 ZINC000306144850 568773853 /nfs/dbraw/zinc/77/38/53/568773853.db2.gz ZQENUTUSQFZNLX-JOCHJYFZSA-N 1 2 429.499 4.136 40 0 IIABLO CC[C@@H](C)Nc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)[nH+]1 ZINC000328991828 568808684 /nfs/dbraw/zinc/80/86/84/568808684.db2.gz ISGSRVUCWXBFML-SNVBAGLBSA-N 1 2 442.732 4.410 40 0 IIABLO CC[C@H](C)Nc1nc(NCCc2ccccn2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329020340 568809512 /nfs/dbraw/zinc/80/95/12/568809512.db2.gz OBHQBWUBUHEPHF-HNNXBMFYSA-N 1 2 431.462 4.146 40 0 IIABLO CC1CC[NH+](c2ccc(N)cc2NC(=O)c2cccc(I)c2)CC1 ZINC000226259150 569177876 /nfs/dbraw/zinc/17/78/76/569177876.db2.gz MLNNSBBBRHWIBA-UHFFFAOYSA-N 1 2 435.309 4.362 40 0 IIABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccccc1 ZINC000019713419 569235647 /nfs/dbraw/zinc/23/56/47/569235647.db2.gz CTFPSDUXPJOPLA-YIXXDRMTSA-N 1 2 444.579 4.148 40 0 IIABLO CCN(CC)C(=O)c1cnc([C@@H]2CCCC[N@@H+]2Cc2c[nH]nc2-c2cccs2)nc1C ZINC000019765527 569238945 /nfs/dbraw/zinc/23/89/45/569238945.db2.gz XZPQLCZGCACSHE-IBGZPJMESA-N 1 2 438.601 4.446 40 0 IIABLO CCN(CC)C(=O)c1cnc([C@@H]2CCCC[N@H+]2Cc2c[nH]nc2-c2cccs2)nc1C ZINC000019765527 569238946 /nfs/dbraw/zinc/23/89/46/569238946.db2.gz XZPQLCZGCACSHE-IBGZPJMESA-N 1 2 438.601 4.446 40 0 IIABLO O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000038852002 569249082 /nfs/dbraw/zinc/24/90/82/569249082.db2.gz YQHVYQDLMYQIDO-UHFFFAOYSA-N 1 2 439.408 4.489 40 0 IIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(SC)cc1 ZINC000261362302 569315577 /nfs/dbraw/zinc/31/55/77/569315577.db2.gz CSPYJORFVJWAQI-NRFANRHFSA-O 1 2 439.586 4.274 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC2CCCC2)cc1 ZINC000261364779 569315731 /nfs/dbraw/zinc/31/57/31/569315731.db2.gz NQCJWERTAGPHRJ-HSZRJFAPSA-O 1 2 449.556 4.093 40 0 IIABLO CC(C)(C)Nc1nc(Nc2ccc(I)cc2F)cc(C2CC2)[nH+]1 ZINC000329062440 569583023 /nfs/dbraw/zinc/58/30/23/569583023.db2.gz WYFVJTICJHMIKZ-UHFFFAOYSA-N 1 2 426.277 5.052 40 0 IIABLO CN(C)c1ccc(C(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5ccccc5c4)no3)[N@H+](C)C2)cc1 ZINC000012490040 522152503 /nfs/dbraw/zinc/15/25/03/522152503.db2.gz IRUYQMKRNXBQMM-GMAHTHKFSA-N 1 2 441.535 4.131 40 0 biogenic,in-vitro IIABLO CN(C)c1ccc(C(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5ccccc5c4)no3)[N@@H+](C)C2)cc1 ZINC000012490040 522152515 /nfs/dbraw/zinc/15/25/15/522152515.db2.gz IRUYQMKRNXBQMM-GMAHTHKFSA-N 1 2 441.535 4.131 40 0 biogenic,in-vitro IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012465760 524340748 /nfs/dbraw/zinc/34/07/48/524340748.db2.gz ZPNKZRTWKGAWLY-MWTRTKDXSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012465760 524340754 /nfs/dbraw/zinc/34/07/54/524340754.db2.gz ZPNKZRTWKGAWLY-MWTRTKDXSA-N 1 2 434.588 4.458 40 0 IIABLO COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@@H]21 ZINC000035361362 525533648 /nfs/dbraw/zinc/53/36/48/525533648.db2.gz UXZOQOXHDQJUIB-SIBOWDGYSA-N 1 2 427.585 4.185 40 0 IIABLO CC(=O)c1cccc(NC(=O)COC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)c1 ZINC000408672292 556060379 /nfs/dbraw/zinc/06/03/79/556060379.db2.gz VDXGWVNQQFMOQK-UHFFFAOYSA-N 1 2 430.504 4.073 40 0 IIABLO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH+]3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000031860900 556527073 /nfs/dbraw/zinc/52/70/73/556527073.db2.gz QBHMXIRXGGQMKW-OJJCTEDXSA-N 1 2 441.524 4.414 40 0 IIABLO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH+]3CCCCC3)[C@H]2C)OCO4)cc(OC)c1O ZINC000031861705 556527448 /nfs/dbraw/zinc/52/74/48/556527448.db2.gz VBMAFJMJCVORJE-BEYHJKFUSA-N 1 2 427.497 4.111 40 0 IIABLO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH+]3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1O ZINC000031861700 556527490 /nfs/dbraw/zinc/52/74/90/556527490.db2.gz VBMAFJMJCVORJE-DXHOUVOYSA-N 1 2 427.497 4.111 40 0 IIABLO COc1ccc([C@H]2C[C@](O)(c3ccc(OC)c(OC)c3)SCCSC2=[NH2+])cc1OC ZINC000033689686 556566825 /nfs/dbraw/zinc/56/68/25/556566825.db2.gz SHHXYJGRXUUZFH-OPAMFIHVSA-N 1 2 449.594 4.497 40 0 IIABLO CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)Cn3cc[nH+]c3)cc2N1 ZINC000019083298 556697617 /nfs/dbraw/zinc/69/76/17/556697617.db2.gz DWYTZWBICYVIQK-YESZJQIVSA-N 1 2 438.498 4.167 40 0 IIABLO COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](c2[nH+]c(C)n3ccsc23)C1 ZINC000019240787 556726229 /nfs/dbraw/zinc/72/62/29/556726229.db2.gz OLZKGZQYHZLJML-KRWDZBQOSA-N 1 2 433.599 4.405 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccccc3)C3CCCC3)cc2c1 ZINC000000926829 556753532 /nfs/dbraw/zinc/75/35/32/556753532.db2.gz BOUBGDHKRUMZLH-UHFFFAOYSA-N 1 2 442.567 4.125 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccccc3)C3CCCC3)cc2c1 ZINC000000926829 556753536 /nfs/dbraw/zinc/75/35/36/556753536.db2.gz BOUBGDHKRUMZLH-UHFFFAOYSA-N 1 2 442.567 4.125 40 0 IIABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3ccc(OC)c(CO)c3)cc2n1 ZINC000019522338 556779604 /nfs/dbraw/zinc/77/96/04/556779604.db2.gz XSOHWKBMBIGADO-GOSISDBHSA-N 1 2 434.462 4.149 40 0 IIABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3ccc(OC)c(CO)c3)cc2n1 ZINC000019522338 556779606 /nfs/dbraw/zinc/77/96/06/556779606.db2.gz XSOHWKBMBIGADO-GOSISDBHSA-N 1 2 434.462 4.149 40 0 IIABLO CCC(C)(C)n1nnnc1C[NH+]1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1 ZINC000004397455 556822462 /nfs/dbraw/zinc/82/24/62/556822462.db2.gz ZLBZVPVYKSJJLI-UHFFFAOYSA-N 1 2 435.498 4.332 40 0 IIABLO CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCC(c2ccc(-c3ccc(N)[nH+]c3)cn2)CC1 ZINC000019688046 556842652 /nfs/dbraw/zinc/84/26/52/556842652.db2.gz CYFQFJSIKPXWGL-DEOSSOPVSA-N 1 2 446.551 4.298 40 0 IIABLO CN(C)c1ncc(-c2ccccc2)c([C@H]2CCC[N@H+](CC(=O)Nc3ccccc3F)C2)n1 ZINC000019694654 556850732 /nfs/dbraw/zinc/85/07/32/556850732.db2.gz MBNMQAZYCBDNQU-IBGZPJMESA-N 1 2 433.531 4.167 40 0 IIABLO CN(C)c1ncc(-c2ccccc2)c([C@H]2CCC[N@@H+](CC(=O)Nc3ccccc3F)C2)n1 ZINC000019694654 556850734 /nfs/dbraw/zinc/85/07/34/556850734.db2.gz MBNMQAZYCBDNQU-IBGZPJMESA-N 1 2 433.531 4.167 40 0 IIABLO CNc1cc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C[N@H+](C)Cc2ccccc2C)n1 ZINC000019700970 556860641 /nfs/dbraw/zinc/86/06/41/556860641.db2.gz DOLCXCZQNLGROJ-IBGZPJMESA-N 1 2 433.531 4.118 40 0 IIABLO CNc1cc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C[N@@H+](C)Cc2ccccc2C)n1 ZINC000019700970 556860644 /nfs/dbraw/zinc/86/06/44/556860644.db2.gz DOLCXCZQNLGROJ-IBGZPJMESA-N 1 2 433.531 4.118 40 0 IIABLO CCn1nc(C)c(C[N@@H+]2CCO[C@@H](c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)c1C ZINC000019762383 556906939 /nfs/dbraw/zinc/90/69/39/556906939.db2.gz TTXIHWLKDLEKJI-RUZDIDTESA-N 1 2 449.599 4.027 40 0 IIABLO CCn1nc(C)c(C[N@H+]2CCO[C@@H](c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)c1C ZINC000019762383 556906941 /nfs/dbraw/zinc/90/69/41/556906941.db2.gz TTXIHWLKDLEKJI-RUZDIDTESA-N 1 2 449.599 4.027 40 0 IIABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@@H](c2ccc(Nc3ccccn3)cn2)C1 ZINC000072353491 556927089 /nfs/dbraw/zinc/92/70/89/556927089.db2.gz AFSRKYBNNFKKDK-LJQANCHMSA-N 1 2 426.524 4.125 40 0 IIABLO CCc1nnc(Nc2cccc(C3CC[NH+](CC(=O)Nc4ccc(F)cc4)CC3)n2)s1 ZINC000072376135 556954198 /nfs/dbraw/zinc/95/41/98/556954198.db2.gz WCFNUHJBXZADCY-UHFFFAOYSA-N 1 2 440.548 4.196 40 0 IIABLO CC(C)Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H]1c1cc(Nc2ccccn2)n[nH]1 ZINC000072382920 556958694 /nfs/dbraw/zinc/95/86/94/556958694.db2.gz GHTKHLFKIWQEHA-OAQYLSRUSA-N 1 2 443.555 4.460 40 0 IIABLO COc1ccc(C[N@@H+]2CCc3nc(-c4ccccn4)nc(NCCCOC(C)C)c3C2)cc1 ZINC000057743720 557258155 /nfs/dbraw/zinc/25/81/55/557258155.db2.gz WSRWNHNBZMKLKZ-UHFFFAOYSA-N 1 2 447.583 4.333 40 0 IIABLO COc1ccc(C[N@H+]2CCc3nc(-c4ccccn4)nc(NCCCOC(C)C)c3C2)cc1 ZINC000057743720 557258159 /nfs/dbraw/zinc/25/81/59/557258159.db2.gz WSRWNHNBZMKLKZ-UHFFFAOYSA-N 1 2 447.583 4.333 40 0 IIABLO Brc1ccccc1-c1nnc(SCC[NH+]2CCOCC2)n1-c1ccccc1 ZINC000026067876 557435737 /nfs/dbraw/zinc/43/57/37/557435737.db2.gz LMSQQTVPCWCCAE-UHFFFAOYSA-N 1 2 445.386 4.121 40 0 IIABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1 ZINC000260918133 568630240 /nfs/dbraw/zinc/63/02/40/568630240.db2.gz LCPYRXQNNPBABF-AGILITTLSA-N 1 2 447.608 4.090 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257205882 568667866 /nfs/dbraw/zinc/66/78/66/568667866.db2.gz BAYMQWHXYVLVSX-DEOSSOPVSA-N 1 2 449.574 4.377 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257205882 568667867 /nfs/dbraw/zinc/66/78/67/568667867.db2.gz BAYMQWHXYVLVSX-DEOSSOPVSA-N 1 2 449.574 4.377 40 0 IIABLO COc1cccc(C)c1NC(=O)C[NH+]1CCC(c2nc(C)cc(Nc3ccccn3)n2)CC1 ZINC000257217180 568672785 /nfs/dbraw/zinc/67/27/85/568672785.db2.gz CXVZKXZJDGQTIB-UHFFFAOYSA-N 1 2 446.555 4.059 40 0 IIABLO Cn1cc(C[N@@H+]2CCO[C@H](c3cc(CCOc4ccccc4)n[nH]3)C2)c2cc(F)ccc21 ZINC000257225576 568676792 /nfs/dbraw/zinc/67/67/92/568676792.db2.gz FGUQYXJHDTWZIZ-VWLOTQADSA-N 1 2 434.515 4.236 40 0 IIABLO Cn1cc(C[N@H+]2CCO[C@H](c3cc(CCOc4ccccc4)n[nH]3)C2)c2cc(F)ccc21 ZINC000257225576 568676795 /nfs/dbraw/zinc/67/67/95/568676795.db2.gz FGUQYXJHDTWZIZ-VWLOTQADSA-N 1 2 434.515 4.236 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 ZINC000257233275 568680676 /nfs/dbraw/zinc/68/06/76/568680676.db2.gz GOOQSKKAHPQZJY-VWLOTQADSA-N 1 2 439.531 4.071 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 ZINC000257233275 568680677 /nfs/dbraw/zinc/68/06/77/568680677.db2.gz GOOQSKKAHPQZJY-VWLOTQADSA-N 1 2 439.531 4.071 40 0 IIABLO COc1ccc([C@H]2CN(C(C)=O)CC[N@@H+]2Cc2ccccc2OCc2ccccn2)cc1 ZINC000257235246 568681543 /nfs/dbraw/zinc/68/15/43/568681543.db2.gz GXAYMJSOEJRJQN-RUZDIDTESA-N 1 2 431.536 4.075 40 0 IIABLO COc1ccc([C@H]2CN(C(C)=O)CC[N@H+]2Cc2ccccc2OCc2ccccn2)cc1 ZINC000257235246 568681545 /nfs/dbraw/zinc/68/15/45/568681545.db2.gz GXAYMJSOEJRJQN-RUZDIDTESA-N 1 2 431.536 4.075 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccncc3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257236610 568682258 /nfs/dbraw/zinc/68/22/58/568682258.db2.gz HCYZRXNZCLXBOX-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccncc3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257236610 568682259 /nfs/dbraw/zinc/68/22/59/568682259.db2.gz HCYZRXNZCLXBOX-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+]3Cc3cccc(F)c3)nn2c1C ZINC000257261032 568693599 /nfs/dbraw/zinc/69/35/99/568693599.db2.gz LFLUZFJHZIKROF-HSZRJFAPSA-N 1 2 437.563 4.281 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@H+]3Cc3cccc(F)c3)nn2c1C ZINC000257261032 568693602 /nfs/dbraw/zinc/69/36/02/568693602.db2.gz LFLUZFJHZIKROF-HSZRJFAPSA-N 1 2 437.563 4.281 40 0 IIABLO Cc1ccc(C)c(NC(=O)C[N@H+]2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)c1 ZINC000257265338 568695515 /nfs/dbraw/zinc/69/55/15/568695515.db2.gz LYHDJHQKVMRJFQ-UKILVPOCSA-N 1 2 428.548 4.312 40 0 IIABLO Cc1ccc(C)c(NC(=O)C[N@@H+]2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)c1 ZINC000257265338 568695519 /nfs/dbraw/zinc/69/55/19/568695519.db2.gz LYHDJHQKVMRJFQ-UKILVPOCSA-N 1 2 428.548 4.312 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccncc3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257285052 568704465 /nfs/dbraw/zinc/70/44/65/568704465.db2.gz PFKPLBMWVCBQCP-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccncc3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257285052 568704468 /nfs/dbraw/zinc/70/44/68/568704468.db2.gz PFKPLBMWVCBQCP-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NC(C)C ZINC000257302870 568712527 /nfs/dbraw/zinc/71/25/27/568712527.db2.gz SESZXYZGAIMOAT-HSZRJFAPSA-N 1 2 437.563 4.280 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NC(C)C ZINC000257302870 568712528 /nfs/dbraw/zinc/71/25/28/568712528.db2.gz SESZXYZGAIMOAT-HSZRJFAPSA-N 1 2 437.563 4.280 40 0 IIABLO CC(=O)c1ccc(NC(=O)C[N@@H+]2CC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@H]3C2)cc1 ZINC000257339707 568728495 /nfs/dbraw/zinc/72/84/95/568728495.db2.gz ZCVZAKPAXCNECF-RZOLNQLPSA-N 1 2 448.563 4.467 40 0 IIABLO CC(=O)c1ccc(NC(=O)C[N@H+]2CC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@H]3C2)cc1 ZINC000257339707 568728498 /nfs/dbraw/zinc/72/84/98/568728498.db2.gz ZCVZAKPAXCNECF-RZOLNQLPSA-N 1 2 448.563 4.467 40 0 IIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccco1 ZINC000261362796 568733244 /nfs/dbraw/zinc/73/32/44/568733244.db2.gz FDUZYBJVXLAILN-NRFANRHFSA-O 1 2 425.534 4.316 40 0 IIABLO CNc1nc(Nc2ccc(I)cc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000328984526 568808549 /nfs/dbraw/zinc/80/85/49/568808549.db2.gz HOPLHRIIKOEPJD-UHFFFAOYSA-N 1 2 436.684 4.031 40 0 IIABLO COC(=O)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)cc1OC ZINC000329035380 568809930 /nfs/dbraw/zinc/80/99/30/568809930.db2.gz REDKAAAYMUOMLW-UHFFFAOYSA-N 1 2 432.524 4.271 40 0 IIABLO COc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CC3)n2)c1 ZINC000329053187 568810501 /nfs/dbraw/zinc/81/05/01/568810501.db2.gz VEJZJZTXPGFFEK-UHFFFAOYSA-N 1 2 430.430 4.081 40 0 IIABLO O=C(O[C@@H](COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000026781910 568894799 /nfs/dbraw/zinc/89/47/99/568894799.db2.gz VUHYMGYGRWEMOA-LKUXSMQASA-N 1 2 445.575 4.306 40 0 IIABLO CN(C)c1nc(N2CCCC2)[nH+]cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000224143667 568907134 /nfs/dbraw/zinc/90/71/34/568907134.db2.gz CDEFSSZQCFKNPW-UHFFFAOYSA-N 1 2 428.846 4.459 40 0 IIABLO CC1CC[NH+](c2ccc(N)cc2NC(=O)c2ccccc2I)CC1 ZINC000226259224 569177882 /nfs/dbraw/zinc/17/78/82/569177882.db2.gz LMNDYOADAHKEJX-UHFFFAOYSA-N 1 2 435.309 4.362 40 0 IIABLO CCN(CC)C(=O)c1cnc([C@H]2CCCC[N@@H+]2Cc2c[nH]nc2-c2cccs2)nc1C ZINC000019765528 569238971 /nfs/dbraw/zinc/23/89/71/569238971.db2.gz XZPQLCZGCACSHE-LJQANCHMSA-N 1 2 438.601 4.446 40 0 IIABLO CCN(CC)C(=O)c1cnc([C@H]2CCCC[N@H+]2Cc2c[nH]nc2-c2cccs2)nc1C ZINC000019765528 569238972 /nfs/dbraw/zinc/23/89/72/569238972.db2.gz XZPQLCZGCACSHE-LJQANCHMSA-N 1 2 438.601 4.446 40 0 IIABLO O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)c3ccccc3[nH+]2)CC1 ZINC000013027517 132342575 /nfs/dbraw/zinc/34/25/75/132342575.db2.gz XIADMWNIGKRJLJ-UHFFFAOYSA-N 1 2 429.545 4.413 40 0 IIABLO CC(C)[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013504561 132348124 /nfs/dbraw/zinc/34/81/24/132348124.db2.gz MDFWRGGXJNJLTJ-NRFANRHFSA-N 1 2 444.505 4.260 40 0 IIABLO C[C@H]1c2ccsc2CC[N@H+]1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1 ZINC000012182859 525132822 /nfs/dbraw/zinc/13/28/22/525132822.db2.gz NBPXEOAFCMQSTP-ZOCIIQOWSA-N 1 2 442.585 4.068 40 0 IIABLO C[C@H]1c2ccsc2CC[N@@H+]1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1 ZINC000012182859 525132829 /nfs/dbraw/zinc/13/28/29/525132829.db2.gz NBPXEOAFCMQSTP-ZOCIIQOWSA-N 1 2 442.585 4.068 40 0 IIABLO Cc1nn(C)c(Cl)c1C[N@@H+]1CCC[C@@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)C[C@@H]21 ZINC000012188346 527666212 /nfs/dbraw/zinc/66/62/12/527666212.db2.gz NUFUCICJAGVTRW-QAPCUYQASA-N 1 2 440.897 4.137 40 0 IIABLO Cc1nn(C)c(Cl)c1C[N@H+]1CCC[C@@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)C[C@@H]21 ZINC000012188346 527666214 /nfs/dbraw/zinc/66/62/14/527666214.db2.gz NUFUCICJAGVTRW-QAPCUYQASA-N 1 2 440.897 4.137 40 0 IIABLO CCOC(=O)c1ccc(NC(=O)C[NH+]2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1 ZINC000001358892 555691865 /nfs/dbraw/zinc/69/18/65/555691865.db2.gz ILXPSQXNSHGZOS-UHFFFAOYSA-N 1 2 440.931 4.211 40 0 IIABLO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cnc2c(-c3cccc(Cl)c3)cnn21 ZINC000038829658 556620994 /nfs/dbraw/zinc/62/09/94/556620994.db2.gz RGHNLHMMGLKWMG-UHFFFAOYSA-N 1 2 445.954 4.316 40 0 IIABLO CC(=O)N1CC[N@H+](Cc2cccc(Oc3ncccn3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 ZINC000257339932 556707216 /nfs/dbraw/zinc/70/72/16/556707216.db2.gz ZDUOXXIMONDIOI-RUZDIDTESA-N 1 2 446.551 4.462 40 0 IIABLO CC(=O)N1CC[N@@H+](Cc2cccc(Oc3ncccn3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 ZINC000257339932 556707217 /nfs/dbraw/zinc/70/72/17/556707217.db2.gz ZDUOXXIMONDIOI-RUZDIDTESA-N 1 2 446.551 4.462 40 0 IIABLO O=C(COc1ccccn1)N1CCC[C@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019373378 556750364 /nfs/dbraw/zinc/75/03/64/556750364.db2.gz ZECLCQZMHUSYSI-KRWDZBQOSA-N 1 2 433.537 4.319 40 0 IIABLO CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)C[N@H+](Cc2ccccn2)CCO1 ZINC000019449742 556760737 /nfs/dbraw/zinc/76/07/37/556760737.db2.gz YMUNEFRTWOERMM-MHZLTWQESA-N 1 2 429.564 4.087 40 0 IIABLO CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)C[N@@H+](Cc2ccccn2)CCO1 ZINC000019449742 556760740 /nfs/dbraw/zinc/76/07/40/556760740.db2.gz YMUNEFRTWOERMM-MHZLTWQESA-N 1 2 429.564 4.087 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442461 556835979 /nfs/dbraw/zinc/83/59/79/556835979.db2.gz VYAFFYLZRKSQRP-QMHKHESXSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442461 556835984 /nfs/dbraw/zinc/83/59/84/556835984.db2.gz VYAFFYLZRKSQRP-QMHKHESXSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1nc(C[N@@H+](C)Cc2ccc3c(c2)C[C@@H](C)O3)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019698583 556857161 /nfs/dbraw/zinc/85/71/61/556857161.db2.gz MEELZPZWXCVABI-GOSISDBHSA-N 1 2 442.563 4.220 40 0 IIABLO Cc1nc(C[N@H+](C)Cc2ccc3c(c2)C[C@@H](C)O3)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019698583 556857163 /nfs/dbraw/zinc/85/71/63/556857163.db2.gz MEELZPZWXCVABI-GOSISDBHSA-N 1 2 442.563 4.220 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccccn2)nc2c1CCCN2CCc1ccccn1 ZINC000019752962 556896711 /nfs/dbraw/zinc/89/67/11/556896711.db2.gz HEKQPZIVERDPLT-DEOSSOPVSA-N 1 2 428.584 4.298 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccccn2)nc2c1CCCN2CCc1ccccn1 ZINC000019752962 556896714 /nfs/dbraw/zinc/89/67/14/556896714.db2.gz HEKQPZIVERDPLT-DEOSSOPVSA-N 1 2 428.584 4.298 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2cccnc2)nc2c1CCCN2CCc1ccccn1 ZINC000019752946 556896781 /nfs/dbraw/zinc/89/67/81/556896781.db2.gz LKBUTZUYBGZQSI-DEOSSOPVSA-N 1 2 428.584 4.298 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2cccnc2)nc2c1CCCN2CCc1ccccn1 ZINC000019752946 556896784 /nfs/dbraw/zinc/89/67/84/556896784.db2.gz LKBUTZUYBGZQSI-DEOSSOPVSA-N 1 2 428.584 4.298 40 0 IIABLO COc1cc2c(cc1C[N@@H+]1CCO[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C1)CCC2 ZINC000019762767 556907493 /nfs/dbraw/zinc/90/74/93/556907493.db2.gz ALXRZNSQAQUQFJ-SANMLTNESA-N 1 2 445.563 4.007 40 0 IIABLO COc1cc2c(cc1C[N@H+]1CCO[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C1)CCC2 ZINC000019762767 556907496 /nfs/dbraw/zinc/90/74/96/556907496.db2.gz ALXRZNSQAQUQFJ-SANMLTNESA-N 1 2 445.563 4.007 40 0 IIABLO COc1ccccc1C[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2ccccc2)CC1 ZINC000022928493 557271621 /nfs/dbraw/zinc/27/16/21/557271621.db2.gz XVIBUUTXLULOJA-VWLOTQADSA-N 1 2 446.599 4.094 40 0 IIABLO Cc1cccc2cc(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c12 ZINC000013494294 557325518 /nfs/dbraw/zinc/32/55/18/557325518.db2.gz LMHZMSKEDFVGGA-UHFFFAOYSA-N 1 2 442.567 4.011 40 0 IIABLO Cc1cccc2cc(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c12 ZINC000013494294 557325522 /nfs/dbraw/zinc/32/55/22/557325522.db2.gz LMHZMSKEDFVGGA-UHFFFAOYSA-N 1 2 442.567 4.011 40 0 IIABLO COc1ccc2c(c1)CC[C@@H]1[C@H]3CC[C@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@@H]21 ZINC000105365743 557331357 /nfs/dbraw/zinc/33/13/57/557331357.db2.gz UXZOQOXHDQJUIB-AMWBNRJOSA-N 1 2 427.585 4.185 40 0 IIABLO COc1ccc(-c2[nH+]c3n(c2NC(C)(C)C)CCN(C(=O)Cc2ccccc2F)C3)cc1 ZINC000013566120 557343875 /nfs/dbraw/zinc/34/38/75/557343875.db2.gz COPBJJMQBUDIFU-UHFFFAOYSA-N 1 2 436.531 4.493 40 0 IIABLO CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)CCn2cnc3ccccc32)n1 ZINC000257209365 568669477 /nfs/dbraw/zinc/66/94/77/568669477.db2.gz BQCGJZLBYIWRHC-JOCHJYFZSA-N 1 2 428.540 4.494 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1)Cc1ccccn1 ZINC000257240253 568683831 /nfs/dbraw/zinc/68/38/31/568683831.db2.gz HSTLGVUCUHKGDN-IBGZPJMESA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1)Cc1ccccn1 ZINC000257240253 568683834 /nfs/dbraw/zinc/68/38/34/568683834.db2.gz HSTLGVUCUHKGDN-IBGZPJMESA-N 1 2 438.959 4.152 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1cccnc1 ZINC000257255083 568691022 /nfs/dbraw/zinc/69/10/22/568691022.db2.gz KGAYBOUTAPMVJE-HXUWFJFHSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1cccnc1 ZINC000257255083 568691026 /nfs/dbraw/zinc/69/10/26/568691026.db2.gz KGAYBOUTAPMVJE-HXUWFJFHSA-N 1 2 438.959 4.152 40 0 IIABLO CC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(Nc4ncccn4)c3)CC[N@@H+]2C)cc1 ZINC000257270064 568697517 /nfs/dbraw/zinc/69/75/17/568697517.db2.gz MSQKRFMQTLXAQS-HSZRJFAPSA-N 1 2 431.540 4.136 40 0 IIABLO CC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(Nc4ncccn4)c3)CC[N@H+]2C)cc1 ZINC000257270064 568697520 /nfs/dbraw/zinc/69/75/20/568697520.db2.gz MSQKRFMQTLXAQS-HSZRJFAPSA-N 1 2 431.540 4.136 40 0 IIABLO Cc1cc(CC2CCN(C(=O)C3(C)CCN(C(=O)CCc4ccccc4)CC3)CC2)cc[nH+]1 ZINC000257269841 568697564 /nfs/dbraw/zinc/69/75/64/568697564.db2.gz MRPIRUZPXKJLNU-UHFFFAOYSA-N 1 2 447.623 4.433 40 0 IIABLO CCn1c(CN2CCO[C@@H](c3cc(Nc4ccccn4)cc(C)[nH+]3)C2)nc2ccccc21 ZINC000257271251 568698029 /nfs/dbraw/zinc/69/80/29/568698029.db2.gz MXOBRJIQNAYAKY-HSZRJFAPSA-N 1 2 428.540 4.472 40 0 IIABLO COc1cc(C)c(C[N@@H+]2CCO[C@H](c3cccc(Nc4nnc(C)s4)n3)C2)c(C)c1C ZINC000257308923 568715209 /nfs/dbraw/zinc/71/52/09/568715209.db2.gz TYTFXPOQFIDGLD-NRFANRHFSA-N 1 2 439.585 4.492 40 0 IIABLO COc1cc(C)c(C[N@H+]2CCO[C@H](c3cccc(Nc4nnc(C)s4)n3)C2)c(C)c1C ZINC000257308923 568715210 /nfs/dbraw/zinc/71/52/10/568715210.db2.gz TYTFXPOQFIDGLD-NRFANRHFSA-N 1 2 439.585 4.492 40 0 IIABLO COc1ccc(C[N@@H+]2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cc1 ZINC000257332151 568725254 /nfs/dbraw/zinc/72/52/54/568725254.db2.gz XVYAZEQWKLBHIP-XMMPIXPASA-N 1 2 449.599 4.149 40 0 IIABLO COc1ccc(C[N@H+]2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cc1 ZINC000257332151 568725255 /nfs/dbraw/zinc/72/52/55/568725255.db2.gz XVYAZEQWKLBHIP-XMMPIXPASA-N 1 2 449.599 4.149 40 0 IIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccncc1 ZINC000261362256 568733211 /nfs/dbraw/zinc/73/32/11/568733211.db2.gz CMKJNHZPFCGTCN-QFIPXVFZSA-O 1 2 436.561 4.118 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(F)c1 ZINC000261364411 568733402 /nfs/dbraw/zinc/73/34/02/568733402.db2.gz LHYUXRVFZVLUPK-NRFANRHFSA-O 1 2 425.509 4.081 40 0 IIABLO Cc1[nH+]c2c(n1CC1CC1)CN(Cc1ccc(F)cc1)CC21CCN(c2ncccn2)CC1 ZINC000306138093 568770446 /nfs/dbraw/zinc/77/04/46/568770446.db2.gz ROWAAJFMMTUZHX-UHFFFAOYSA-N 1 2 446.574 4.085 40 0 IIABLO CNc1nc(Nc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329072167 568811177 /nfs/dbraw/zinc/81/11/77/568811177.db2.gz ZVHYRVGCWAIBGK-UHFFFAOYSA-N 1 2 439.235 4.434 40 0 IIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499647 568875971 /nfs/dbraw/zinc/87/59/71/568875971.db2.gz YFNCBTQGGQSQTH-HSZRJFAPSA-N 1 2 442.567 4.116 40 0 IIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499647 568875973 /nfs/dbraw/zinc/87/59/73/568875973.db2.gz YFNCBTQGGQSQTH-HSZRJFAPSA-N 1 2 442.567 4.116 40 0 IIABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2c[nH]nc2C(C)(C)C)CCO1 ZINC000019703190 569232895 /nfs/dbraw/zinc/23/28/95/569232895.db2.gz MEOZKXMELIUPEN-KRWDZBQOSA-N 1 2 441.601 4.029 40 0 IIABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2c[nH]nc2C(C)(C)C)CCO1 ZINC000019703190 569232896 /nfs/dbraw/zinc/23/28/96/569232896.db2.gz MEOZKXMELIUPEN-KRWDZBQOSA-N 1 2 441.601 4.029 40 0 IIABLO COc1c(C)cccc1C[N@@H+]1CCO[C@@H](c2c3cccnc3sc2C(=O)NC(C)C)C1 ZINC000019703196 569232916 /nfs/dbraw/zinc/23/29/16/569232916.db2.gz VSDFKFGMZJAZQR-LJQANCHMSA-N 1 2 439.581 4.325 40 0 IIABLO COc1c(C)cccc1C[N@H+]1CCO[C@@H](c2c3cccnc3sc2C(=O)NC(C)C)C1 ZINC000019703196 569232917 /nfs/dbraw/zinc/23/29/17/569232917.db2.gz VSDFKFGMZJAZQR-LJQANCHMSA-N 1 2 439.581 4.325 40 0 IIABLO Cc1ncc(C(=O)Nc2ccccc2)c([C@H]2CCCC[N@@H+]2CC(=O)NC2CCCCC2)n1 ZINC000019767202 569239697 /nfs/dbraw/zinc/23/96/97/569239697.db2.gz XNTWOJQETIRPRG-JOCHJYFZSA-N 1 2 435.572 4.013 40 0 IIABLO Cc1ncc(C(=O)Nc2ccccc2)c([C@H]2CCCC[N@H+]2CC(=O)NC2CCCCC2)n1 ZINC000019767202 569239698 /nfs/dbraw/zinc/23/96/98/569239698.db2.gz XNTWOJQETIRPRG-JOCHJYFZSA-N 1 2 435.572 4.013 40 0 IIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccnc1 ZINC000261365773 569315928 /nfs/dbraw/zinc/31/59/28/569315928.db2.gz VEHISQPAIRMUNK-JOCHJYFZSA-O 1 2 436.561 4.118 40 0 IIABLO Cc1sc2nc(SCC[NH+]3CCOCC3)n(-c3cccc(Cl)c3)c(=O)c2c1C ZINC000019904321 569331889 /nfs/dbraw/zinc/33/18/89/569331889.db2.gz DHXTZOIKBGECOV-UHFFFAOYSA-N 1 2 436.002 4.142 40 0 IIABLO C[N@@H+]1C[C@@H](NC(=O)NCc2ccccc2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000020464220 524011864 /nfs/dbraw/zinc/01/18/64/524011864.db2.gz SSVAYPHKFMXDSI-VXKWHMMOSA-N 1 2 427.508 4.134 40 0 biogenic,in-vitro IIABLO C[N@H+]1C[C@@H](NC(=O)NCc2ccccc2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000020464220 524011867 /nfs/dbraw/zinc/01/18/67/524011867.db2.gz SSVAYPHKFMXDSI-VXKWHMMOSA-N 1 2 427.508 4.134 40 0 biogenic,in-vitro IIABLO Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1C ZINC000012469923 525647732 /nfs/dbraw/zinc/64/77/32/525647732.db2.gz QBBKZZNRMBJEPX-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1C ZINC000012469923 525647739 /nfs/dbraw/zinc/64/77/39/525647739.db2.gz QBBKZZNRMBJEPX-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO C[C@@H]1c2ccsc2CC[N@H+]1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1 ZINC000012182864 525735917 /nfs/dbraw/zinc/73/59/17/525735917.db2.gz NBPXEOAFCMQSTP-MDASCCDHSA-N 1 2 442.585 4.068 40 0 IIABLO C[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1 ZINC000012182864 525735927 /nfs/dbraw/zinc/73/59/27/525735927.db2.gz NBPXEOAFCMQSTP-MDASCCDHSA-N 1 2 442.585 4.068 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408572443 555916267 /nfs/dbraw/zinc/91/62/67/555916267.db2.gz HANINVLCIQHMQY-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO Cc1ccc(S[C@@]2(C[NH+]3CCOCC3)COc3ccc(Br)cc3C2=O)cc1 ZINC000016310912 556599604 /nfs/dbraw/zinc/59/96/04/556599604.db2.gz NLEKJJHKINMMFY-NRFANRHFSA-N 1 2 448.382 4.196 40 0 IIABLO Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C[NH+]4C[C@@H](C)O[C@H](C)C4)C3)c(-c3ccncc3)c2c1 ZINC000072396768 556609784 /nfs/dbraw/zinc/60/97/84/556609784.db2.gz AHKFVQLFEINURJ-KCZVDYSFSA-N 1 2 446.595 4.354 40 0 IIABLO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cnc2c(-c3ccc(Cl)cc3)cnn21 ZINC000038829595 556620985 /nfs/dbraw/zinc/62/09/85/556620985.db2.gz JAIULTGIGRHJIW-UHFFFAOYSA-N 1 2 445.954 4.316 40 0 IIABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1 ZINC000257207933 556702067 /nfs/dbraw/zinc/70/20/67/556702067.db2.gz BJYGCVFKFCJTCV-RUZDIDTESA-N 1 2 448.498 4.092 40 0 IIABLO COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccccc4C[NH+]4CCOCC4)C[C@@H]32)cc1 ZINC000257285719 556715548 /nfs/dbraw/zinc/71/55/48/556715548.db2.gz PILMXHCYHWCBFX-LSCGWGKXSA-N 1 2 448.607 4.258 40 0 IIABLO COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](c2[nH+]c(C)n3ccsc23)C1 ZINC000019240786 556726237 /nfs/dbraw/zinc/72/62/37/556726237.db2.gz OLZKGZQYHZLJML-QGZVFWFLSA-N 1 2 433.599 4.405 40 0 IIABLO O=C(CCn1cc[nH+]c1)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 ZINC000019344295 556742104 /nfs/dbraw/zinc/74/21/04/556742104.db2.gz LPWJCZOFTHUFAJ-CQSZACIVSA-N 1 2 435.475 4.217 40 0 IIABLO CCc1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000019521948 556778750 /nfs/dbraw/zinc/77/87/50/556778750.db2.gz CNKIMDWPTWOOQS-AWEZNQCLSA-N 1 2 435.450 4.187 40 0 IIABLO COc1ccc(OC)c2[nH]c(=O)c(CNc3ccc4nc(C[NH+]5CCCCC5)[nH]c4c3)cc12 ZINC000019552915 556796756 /nfs/dbraw/zinc/79/67/56/556796756.db2.gz AMSVCZAHNYDSFI-UHFFFAOYSA-N 1 2 447.539 4.020 40 0 IIABLO COc1cccc(OC)c1NC(=O)C[NH+]1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000004620439 556823114 /nfs/dbraw/zinc/82/31/14/556823114.db2.gz KIFUJLYRJFEHPQ-UHFFFAOYSA-N 1 2 428.920 4.052 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006300863 556832146 /nfs/dbraw/zinc/83/21/46/556832146.db2.gz LKRFFZGSTRLVRU-DEOSSOPVSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1C ZINC000006321174 556832907 /nfs/dbraw/zinc/83/29/07/556832907.db2.gz QBBKZZNRMBJEPX-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1C ZINC000006321174 556832908 /nfs/dbraw/zinc/83/29/08/556832908.db2.gz QBBKZZNRMBJEPX-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1C ZINC000006442456 556835879 /nfs/dbraw/zinc/83/58/79/556835879.db2.gz LLONASDDSJXJPK-HSZRJFAPSA-N 1 2 434.588 4.458 40 0 IIABLO O[C@@](Cc1[nH]cc(CC2(C(F)(F)F)CC2)[nH+]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F ZINC000066097879 556840057 /nfs/dbraw/zinc/84/00/57/556840057.db2.gz UJINBEQCDMOAHM-SFHVURJKSA-N 1 2 444.379 4.473 40 0 in-vitro IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc(C2CCN(C(=O)CCOc3cccc(F)c3)CC2)n1 ZINC000019692091 556848134 /nfs/dbraw/zinc/84/81/34/556848134.db2.gz YEJORCASZGQWCH-UHFFFAOYSA-N 1 2 434.515 4.348 40 0 IIABLO Cc1nc(C[N@H+](C)CCOc2cccc(C(F)(F)F)c2)nc2c1CCC(=O)N2CC1CC1 ZINC000019698110 556856213 /nfs/dbraw/zinc/85/62/13/556856213.db2.gz YTSLSLXRWOBEJK-UHFFFAOYSA-N 1 2 448.489 4.004 40 0 IIABLO Cc1nc(C[N@@H+](C)CCOc2cccc(C(F)(F)F)c2)nc2c1CCC(=O)N2CC1CC1 ZINC000019698110 556856218 /nfs/dbraw/zinc/85/62/18/556856218.db2.gz YTSLSLXRWOBEJK-UHFFFAOYSA-N 1 2 448.489 4.004 40 0 IIABLO COc1ccc(C[N@@H+]2CCC[C@@H]2c2ncc(C(=O)N3CCCC3)c(C)n2)cc1OC(C)C ZINC000019756231 556899751 /nfs/dbraw/zinc/89/97/51/556899751.db2.gz ZDYGIDIVDKFMBS-OAQYLSRUSA-N 1 2 438.572 4.154 40 0 IIABLO COc1ccc(C[N@H+]2CCC[C@@H]2c2ncc(C(=O)N3CCCC3)c(C)n2)cc1OC(C)C ZINC000019756231 556899754 /nfs/dbraw/zinc/89/97/54/556899754.db2.gz ZDYGIDIVDKFMBS-OAQYLSRUSA-N 1 2 438.572 4.154 40 0 IIABLO Cc1nccc(-c2ccc(-c3noc(C[NH+]4CCC(O)(c5ccc(F)cc5)CC4)n3)cc2)n1 ZINC000072340140 556911988 /nfs/dbraw/zinc/91/19/88/556911988.db2.gz RMZFMUPNSKOBNL-UHFFFAOYSA-N 1 2 445.498 4.125 40 0 IIABLO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cccc(Oc4ccccc4)c2)C3)C[C@H](C)O1 ZINC000072347276 556918336 /nfs/dbraw/zinc/91/83/36/556918336.db2.gz JMTHLIRYLROPIE-OALUTQOASA-N 1 2 446.551 4.146 40 0 IIABLO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cccc(Oc4ccccc4)c2)C3)C[C@H](C)O1 ZINC000072347276 556918338 /nfs/dbraw/zinc/91/83/38/556918338.db2.gz JMTHLIRYLROPIE-OALUTQOASA-N 1 2 446.551 4.146 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)CCCN4C)C2)n1 ZINC000072353792 556928343 /nfs/dbraw/zinc/92/83/43/556928343.db2.gz JNLRCNVQLYMJIM-JOCHJYFZSA-N 1 2 441.579 4.436 40 0 IIABLO COc1ccc2c(C[N@@H+]3CCO[C@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c2c1 ZINC000072370211 556933945 /nfs/dbraw/zinc/93/39/45/556933945.db2.gz XXWPRWUHKZAFIB-FQEVSTJZSA-N 1 2 435.549 4.074 40 0 IIABLO COc1ccc2c(C[N@H+]3CCO[C@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c2c1 ZINC000072370211 556933949 /nfs/dbraw/zinc/93/39/49/556933949.db2.gz XXWPRWUHKZAFIB-FQEVSTJZSA-N 1 2 435.549 4.074 40 0 IIABLO O=C(C[N@@H+]1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1)Nc1ccc(F)cc1 ZINC000072371244 556937919 /nfs/dbraw/zinc/93/79/19/556937919.db2.gz VXAXVTSIHSLIGC-INIZCTEOSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@H+]1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1)Nc1ccc(F)cc1 ZINC000072371244 556937921 /nfs/dbraw/zinc/93/79/21/556937921.db2.gz VXAXVTSIHSLIGC-INIZCTEOSA-N 1 2 442.922 4.252 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[N@@H+]3CCc4ccccc4C3)cc12 ZINC000019973173 556956551 /nfs/dbraw/zinc/95/65/51/556956551.db2.gz KQGAKBTVZAJBNJ-QHCPKHFHSA-N 1 2 442.567 4.034 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[N@H+]3CCc4ccccc4C3)cc12 ZINC000019973173 556956553 /nfs/dbraw/zinc/95/65/53/556956553.db2.gz KQGAKBTVZAJBNJ-QHCPKHFHSA-N 1 2 442.567 4.034 40 0 IIABLO CCc1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)C[C@@H](C)n2cc[nH+]c2)C1 ZINC000072390272 556960626 /nfs/dbraw/zinc/96/06/26/556960626.db2.gz CXBFHAXBEYZYHL-KGLIPLIRSA-N 1 2 435.450 4.358 40 0 IIABLO CCc1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)C[C@H](C)n2cc[nH+]c2)C1 ZINC000072390274 556960696 /nfs/dbraw/zinc/96/06/96/556960696.db2.gz CXBFHAXBEYZYHL-KBPBESRZSA-N 1 2 435.450 4.358 40 0 IIABLO C[C@@H]1C[N@H+](Cc2ccccc2F)CCN1CC(=O)Nc1ccc(N2CCCCCC2)cc1 ZINC000057731759 557260070 /nfs/dbraw/zinc/26/00/70/557260070.db2.gz OCYCMADFUJRCSA-OAQYLSRUSA-N 1 2 438.591 4.351 40 0 IIABLO C[C@@H]1C[N@@H+](Cc2ccccc2F)CCN1CC(=O)Nc1ccc(N2CCCCCC2)cc1 ZINC000057731759 557260075 /nfs/dbraw/zinc/26/00/75/557260075.db2.gz OCYCMADFUJRCSA-OAQYLSRUSA-N 1 2 438.591 4.351 40 0 IIABLO CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CCCN3C(=O)c3ccccc3)c[nH+]2)CC1 ZINC000072216409 557343024 /nfs/dbraw/zinc/34/30/24/557343024.db2.gz SVIYUCBTDNSRDL-NRFANRHFSA-N 1 2 436.556 4.116 40 0 IIABLO COc1ccc([C@H]2C[C@@](O)(c3ccc(OC)c(OC)c3)SCCSC2=[NH2+])cc1OC ZINC000016227271 557471403 /nfs/dbraw/zinc/47/14/03/557471403.db2.gz SHHXYJGRXUUZFH-ZHRRBRCNSA-N 1 2 449.594 4.497 40 0 IIABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C(C)C)cc3n2)c(C)c1 ZINC000017102720 557491577 /nfs/dbraw/zinc/49/15/77/557491577.db2.gz FXBXTDXTUUOECB-UHFFFAOYSA-N 1 2 438.601 4.353 40 0 IIABLO c1ccc(N2CC[NH+]([C@H](c3nnnn3C3CCCC3)c3ccc4ncccc4c3)CC2)cc1 ZINC000019372959 557498877 /nfs/dbraw/zinc/49/88/77/557498877.db2.gz DVKWFKQGGRFKGK-VWLOTQADSA-N 1 2 439.567 4.248 40 0 IIABLO COc1ccc(-c2cnc(CCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)o2)cc1 ZINC000224854265 557659076 /nfs/dbraw/zinc/65/90/76/557659076.db2.gz HLOWPUDSOZRBMZ-VMPITWQZSA-N 1 2 431.536 4.140 40 0 IIABLO FC(F)(F)c1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3ccccn3)n2)cc1 ZINC000015675538 560094957 /nfs/dbraw/zinc/09/49/57/560094957.db2.gz HGRAWEDNDVQJSY-SFHVURJKSA-N 1 2 426.402 4.173 40 0 biogenic,in-vitro IIABLO Cc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3cccc(OC(F)(F)F)c3)n2)cc1F ZINC000015674348 560231169 /nfs/dbraw/zinc/23/11/69/560231169.db2.gz ANJJZNHBWLNLKI-QAPCUYQASA-N 1 2 437.393 4.391 40 0 biogenic,in-vitro IIABLO Cc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3cccc(OC(F)(F)F)c3)n2)cc1F ZINC000015674348 560231172 /nfs/dbraw/zinc/23/11/72/560231172.db2.gz ANJJZNHBWLNLKI-QAPCUYQASA-N 1 2 437.393 4.391 40 0 biogenic,in-vitro IIABLO CNC(=O)[C@@]1(c2cccc(C)n2)CCC[N@@H+]1Cc1ccccc1OCc1cccc(F)c1 ZINC000257226584 568677303 /nfs/dbraw/zinc/67/73/03/568677303.db2.gz FLGLRHLTVUWTSZ-SANMLTNESA-N 1 2 433.527 4.345 40 0 IIABLO CNC(=O)[C@@]1(c2cccc(C)n2)CCC[N@H+]1Cc1ccccc1OCc1cccc(F)c1 ZINC000257226584 568677307 /nfs/dbraw/zinc/67/73/07/568677307.db2.gz FLGLRHLTVUWTSZ-SANMLTNESA-N 1 2 433.527 4.345 40 0 IIABLO CC(=O)N1CC[C@@H](c2n[nH]cc2-c2cc[nH+]c(NCc3ccccc3OCC(C)C)c2)C1 ZINC000257228824 568678493 /nfs/dbraw/zinc/67/84/93/568678493.db2.gz FVKBJAWGCQNQPW-OAQYLSRUSA-N 1 2 433.556 4.454 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3ccncc3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257231938 568679736 /nfs/dbraw/zinc/67/97/36/568679736.db2.gz GIUDBGGNKJEOQN-DEOSSOPVSA-N 1 2 446.599 4.070 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccncc3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257231938 568679740 /nfs/dbraw/zinc/67/97/40/568679740.db2.gz GIUDBGGNKJEOQN-DEOSSOPVSA-N 1 2 446.599 4.070 40 0 IIABLO COc1ccc(CC[C@H](C)Nc2cc(-c3cc(C(C)(C)C)nn3C)[nH+]c(N)n2)c(OC)c1 ZINC000257239185 568683416 /nfs/dbraw/zinc/68/34/16/568683416.db2.gz HOGOECFQWMUZPA-HNNXBMFYSA-N 1 2 438.576 4.207 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccccn3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257244364 568685825 /nfs/dbraw/zinc/68/58/25/568685825.db2.gz IKZILKNLBHFUOJ-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccccn3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257244364 568685826 /nfs/dbraw/zinc/68/58/26/568685826.db2.gz IKZILKNLBHFUOJ-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cc1nnc(Nc2cccc([C@H]3C[N@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)n2)s1 ZINC000257251335 568688983 /nfs/dbraw/zinc/68/89/83/568688983.db2.gz JQIQUDWWMLYYRO-HXUWFJFHSA-N 1 2 438.532 4.189 40 0 IIABLO Cc1nnc(Nc2cccc([C@H]3C[N@@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)n2)s1 ZINC000257251335 568688984 /nfs/dbraw/zinc/68/89/84/568688984.db2.gz JQIQUDWWMLYYRO-HXUWFJFHSA-N 1 2 438.532 4.189 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccc(F)cc3)CCO2)cc1CCOc1ccccc1Cl ZINC000257266826 568696207 /nfs/dbraw/zinc/69/62/07/568696207.db2.gz MEROYACHJGNQTO-QHCPKHFHSA-N 1 2 429.923 4.408 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccc(F)cc3)CCO2)cc1CCOc1ccccc1Cl ZINC000257266826 568696209 /nfs/dbraw/zinc/69/62/09/568696209.db2.gz MEROYACHJGNQTO-QHCPKHFHSA-N 1 2 429.923 4.408 40 0 IIABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CCC[C@@H]1c1ccnc(-c2ccccn2)n1 ZINC000257270756 568697659 /nfs/dbraw/zinc/69/76/59/568697659.db2.gz MVNXDFWQGXNARC-HSZRJFAPSA-N 1 2 426.524 4.341 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1ccccn1 ZINC000257301083 568711788 /nfs/dbraw/zinc/71/17/88/568711788.db2.gz RWXVTAHRDUKLGI-IBGZPJMESA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1ccccn1 ZINC000257301083 568711791 /nfs/dbraw/zinc/71/17/91/568711791.db2.gz RWXVTAHRDUKLGI-IBGZPJMESA-N 1 2 438.959 4.152 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257311513 568716038 /nfs/dbraw/zinc/71/60/38/568716038.db2.gz UJVPRXCXICCIRF-XMMPIXPASA-N 1 2 449.574 4.281 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257311513 568716039 /nfs/dbraw/zinc/71/60/39/568716039.db2.gz UJVPRXCXICCIRF-XMMPIXPASA-N 1 2 449.574 4.281 40 0 IIABLO Cc1cc(CCCC(=O)N2CCO[C@H](c3cccc(-c4ccc(N)[nH+]c4)n3)C2)ccc1F ZINC000257318298 568719280 /nfs/dbraw/zinc/71/92/80/568719280.db2.gz VNGVGRJWECFNFL-QHCPKHFHSA-N 1 2 434.515 4.096 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1F ZINC000261362811 568733017 /nfs/dbraw/zinc/73/30/17/568733017.db2.gz FFNVIFDMJWNCNI-QFIPXVFZSA-O 1 2 439.536 4.472 40 0 IIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(Cl)c1Cl ZINC000261363847 568733390 /nfs/dbraw/zinc/73/33/90/568733390.db2.gz XFYONUJLKRBNOV-IBGZPJMESA-O 1 2 448.355 4.469 40 0 IIABLO CC[C@H](C)Nc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)[nH+]1 ZINC000328991827 568808529 /nfs/dbraw/zinc/80/85/29/568808529.db2.gz ISGSRVUCWXBFML-JTQLQIEISA-N 1 2 442.732 4.410 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019703333 569233033 /nfs/dbraw/zinc/23/30/33/569233033.db2.gz PJJZNKFVQZEGAG-FQEVSTJZSA-N 1 2 434.565 4.063 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019703333 569233034 /nfs/dbraw/zinc/23/30/34/569233034.db2.gz PJJZNKFVQZEGAG-FQEVSTJZSA-N 1 2 434.565 4.063 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CCC)[C@@H]2c1ccco1 ZINC000261365989 569315973 /nfs/dbraw/zinc/31/59/73/569315973.db2.gz WUEBTDQOAAWHJX-NRFANRHFSA-O 1 2 425.534 4.316 40 0 IIABLO CCC[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000013505216 132348702 /nfs/dbraw/zinc/34/87/02/132348702.db2.gz CQLHUOAGFAJAGJ-IBGZPJMESA-N 1 2 431.009 4.408 40 0 IIABLO CC[C@@H](c1nnnn1CCc1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013505425 132348915 /nfs/dbraw/zinc/34/89/15/132348915.db2.gz IPKUHBRGIFTLQF-NRFANRHFSA-N 1 2 444.505 4.208 40 0 IIABLO CC(C)(C)OC(=O)COCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022053663 518795033 /nfs/dbraw/zinc/79/50/33/518795033.db2.gz CRBIKYGPQWQMAG-DEOSSOPVSA-N 1 2 445.003 4.405 40 0 in-vitro IIABLO COc1cc([C@H]2C[C@](C)([NH+]3CCCC3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000020518122 522962879 /nfs/dbraw/zinc/96/28/79/522962879.db2.gz LCDPJXWAINCJQE-MZNJEOGPSA-N 1 2 427.497 4.168 40 0 IIABLO CCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H](C)c2cc(OC)ccc2OC)CC1 ZINC000012116413 523285287 /nfs/dbraw/zinc/28/52/87/523285287.db2.gz FYLXGPPLPSHIFE-QGZVFWFLSA-N 1 2 436.556 4.167 40 0 IIABLO COc1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3cccc(C)c3)no2)cc1 ZINC000020464500 524558827 /nfs/dbraw/zinc/55/88/27/524558827.db2.gz LPZCKAMYTALTRB-FQEVSTJZSA-N 1 2 430.468 4.108 40 0 biogenic,in-vitro IIABLO COc1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc(C)c3)no2)cc1 ZINC000020464500 524558839 /nfs/dbraw/zinc/55/88/39/524558839.db2.gz LPZCKAMYTALTRB-FQEVSTJZSA-N 1 2 430.468 4.108 40 0 biogenic,in-vitro IIABLO Cc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 ZINC000000926113 556753066 /nfs/dbraw/zinc/75/30/66/556753066.db2.gz GQQQARTZZKIQEL-UHFFFAOYSA-N 1 2 442.567 4.183 40 0 IIABLO Cc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 ZINC000000926113 556753070 /nfs/dbraw/zinc/75/30/70/556753070.db2.gz GQQQARTZZKIQEL-UHFFFAOYSA-N 1 2 442.567 4.183 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C(C)(C)C)cc12 ZINC000000926897 556753794 /nfs/dbraw/zinc/75/37/94/556753794.db2.gz MVLXXTSJYRBZFE-UHFFFAOYSA-N 1 2 444.583 4.131 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C(C)(C)C)cc12 ZINC000000926897 556753799 /nfs/dbraw/zinc/75/37/99/556753799.db2.gz MVLXXTSJYRBZFE-UHFFFAOYSA-N 1 2 444.583 4.131 40 0 IIABLO CC(C)NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)C[N@H+](Cc2ccccn2)CCO1 ZINC000019449738 556760862 /nfs/dbraw/zinc/76/08/62/556760862.db2.gz SXWVOAAHYAFGFH-VWLOTQADSA-N 1 2 435.593 4.148 40 0 IIABLO CC(C)NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)C[N@@H+](Cc2ccccn2)CCO1 ZINC000019449738 556760865 /nfs/dbraw/zinc/76/08/65/556760865.db2.gz SXWVOAAHYAFGFH-VWLOTQADSA-N 1 2 435.593 4.148 40 0 IIABLO COc1ccc(OC)c(NC(=O)C[NH+]2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c1 ZINC000001358797 556785962 /nfs/dbraw/zinc/78/59/62/556785962.db2.gz SRCJXHJAWYVLRX-UHFFFAOYSA-N 1 2 428.920 4.052 40 0 IIABLO Cc1ncc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)s1 ZINC000019764983 556909752 /nfs/dbraw/zinc/90/97/52/556909752.db2.gz XTDNEGKOHWEVRV-NRFANRHFSA-N 1 2 439.560 4.346 40 0 IIABLO Cc1ncc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)s1 ZINC000019764983 556909756 /nfs/dbraw/zinc/90/97/56/556909756.db2.gz XTDNEGKOHWEVRV-NRFANRHFSA-N 1 2 439.560 4.346 40 0 IIABLO Cc1cc2c(cc1C[N@@H+]1CCc3onc(Nc4cccc(Cl)c4)c3C1)n(C)c(=O)n2C ZINC000072352759 556925060 /nfs/dbraw/zinc/92/50/60/556925060.db2.gz ZBMHTBKFSFUUDC-UHFFFAOYSA-N 1 2 437.931 4.129 40 0 IIABLO Cc1cc2c(cc1C[N@H+]1CCc3onc(Nc4cccc(Cl)c4)c3C1)n(C)c(=O)n2C ZINC000072352759 556925062 /nfs/dbraw/zinc/92/50/62/556925062.db2.gz ZBMHTBKFSFUUDC-UHFFFAOYSA-N 1 2 437.931 4.129 40 0 IIABLO Cc1nc(NC(=O)C[N@@H+]2CCC[C@H](c3ccc(Nc4cccc(C)n4)cn3)C2)sc1C ZINC000072353319 556926219 /nfs/dbraw/zinc/92/62/19/556926219.db2.gz AOLQKZNLDKNJQJ-SFHVURJKSA-N 1 2 436.585 4.420 40 0 IIABLO Cc1nc(NC(=O)C[N@H+]2CCC[C@H](c3ccc(Nc4cccc(C)n4)cn3)C2)sc1C ZINC000072353319 556926223 /nfs/dbraw/zinc/92/62/23/556926223.db2.gz AOLQKZNLDKNJQJ-SFHVURJKSA-N 1 2 436.585 4.420 40 0 IIABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@@H](c2ccc(Nc3ncccc3C)cn2)C1 ZINC000072353492 556927169 /nfs/dbraw/zinc/92/71/69/556927169.db2.gz UVNHCUBYEJNJJO-HXUWFJFHSA-N 1 2 440.551 4.433 40 0 IIABLO CC[NH+]1CCN(C(=O)c2sc3ccccc3c2C[C@H]2CCCCCN2C(C)=O)CC1 ZINC000072370830 556936885 /nfs/dbraw/zinc/93/68/85/556936885.db2.gz FKFUMEQLRCCNBI-LJQANCHMSA-N 1 2 427.614 4.013 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2cccc(OCc3ccc(F)cc3)c2)N2NC=NC2=[NH+]1 ZINC000409174698 556985206 /nfs/dbraw/zinc/98/52/06/556985206.db2.gz UFTUTLDMDPGJKA-QFIPXVFZSA-N 1 2 436.487 4.281 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2cccc(OCc3ccc(F)cc3)c2)N2NC=[NH+]C2=N1 ZINC000409174698 556985207 /nfs/dbraw/zinc/98/52/07/556985207.db2.gz UFTUTLDMDPGJKA-QFIPXVFZSA-N 1 2 436.487 4.281 40 0 IIABLO C[C@H]1Cc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2N1 ZINC000078404054 557004865 /nfs/dbraw/zinc/00/48/65/557004865.db2.gz VWSIBHWZLPXFRO-FQEVSTJZSA-N 1 2 447.604 4.139 40 0 IIABLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(C(=O)c1ccc(OC)cc1)CC2 ZINC000096263309 557191076 /nfs/dbraw/zinc/19/10/76/557191076.db2.gz SLYZBGIDUAQBEF-UHFFFAOYSA-N 1 2 430.552 4.026 40 0 IIABLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(C(=O)c1ccc(OC)cc1)CC2 ZINC000096263309 557191081 /nfs/dbraw/zinc/19/10/81/557191081.db2.gz SLYZBGIDUAQBEF-UHFFFAOYSA-N 1 2 430.552 4.026 40 0 IIABLO Cc1ccc([NH+]2CCC(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)CC2)cc1 ZINC000219858759 557270366 /nfs/dbraw/zinc/27/03/66/557270366.db2.gz CCYRUZRSZBAKBZ-UHFFFAOYSA-N 1 2 428.536 4.175 40 0 IIABLO Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000223168682 557440817 /nfs/dbraw/zinc/44/08/17/557440817.db2.gz AHDSTNJUYWHNTD-HAHDFKILSA-N 1 2 442.544 4.330 40 0 IIABLO O=S(=O)(Cc1c(Cl)cccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000026111074 557443912 /nfs/dbraw/zinc/44/39/12/557443912.db2.gz NJIASGCGSSWDAL-VMPITWQZSA-N 1 2 425.381 4.154 40 0 IIABLO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019220817 557498129 /nfs/dbraw/zinc/49/81/29/557498129.db2.gz CBJHLJRYTSEVFE-DEOSSOPVSA-N 1 2 440.551 4.086 40 0 IIABLO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019220817 557498131 /nfs/dbraw/zinc/49/81/31/557498131.db2.gz CBJHLJRYTSEVFE-DEOSSOPVSA-N 1 2 440.551 4.086 40 0 IIABLO COc1ccc(CC[C@@H](C)Nc2cc(-c3cc(C(C)(C)C)nn3C)[nH+]c(N)n2)c(OC)c1 ZINC000257239186 568683489 /nfs/dbraw/zinc/68/34/89/568683489.db2.gz HOGOECFQWMUZPA-OAHLLOKOSA-N 1 2 438.576 4.207 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1)Cc1ccccn1 ZINC000257240254 568683771 /nfs/dbraw/zinc/68/37/71/568683771.db2.gz HSTLGVUCUHKGDN-LJQANCHMSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1)Cc1ccccn1 ZINC000257240254 568683773 /nfs/dbraw/zinc/68/37/73/568683773.db2.gz HSTLGVUCUHKGDN-LJQANCHMSA-N 1 2 438.959 4.152 40 0 IIABLO Cc1nc(Nc2ccc(F)cn2)cc(C2CC[NH+](CC(=O)Nc3ccccc3F)CC2)n1 ZINC000257260488 568693234 /nfs/dbraw/zinc/69/32/34/568693234.db2.gz LDCFIRKVHUGUGK-UHFFFAOYSA-N 1 2 438.482 4.020 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3cccc(Nc4cnccn4)n3)C2)c2ccc(F)cc21 ZINC000257274804 568699646 /nfs/dbraw/zinc/69/96/46/568699646.db2.gz NMSHLQUNHJGTHL-JOCHJYFZSA-N 1 2 432.503 4.302 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@@H](c3cccc(Nc4cnccn4)n3)C2)c2ccc(F)cc21 ZINC000257274804 568699647 /nfs/dbraw/zinc/69/96/47/568699647.db2.gz NMSHLQUNHJGTHL-JOCHJYFZSA-N 1 2 432.503 4.302 40 0 IIABLO COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5[nH+]ccn5c4)C3)CCCCC2)cc1 ZINC000257291396 568707408 /nfs/dbraw/zinc/70/74/08/568707408.db2.gz QGTUPSICNIKXNE-JOCHJYFZSA-N 1 2 447.579 4.263 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3cccnc3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257300433 568711396 /nfs/dbraw/zinc/71/13/96/568711396.db2.gz RUFLZEFUUPJEDQ-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3cccnc3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257300433 568711398 /nfs/dbraw/zinc/71/13/98/568711398.db2.gz RUFLZEFUUPJEDQ-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NC(C)C ZINC000257307704 568714712 /nfs/dbraw/zinc/71/47/12/568714712.db2.gz SZWPAZWFOZGEQO-QHCPKHFHSA-N 1 2 437.563 4.280 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NC(C)C ZINC000257307704 568714714 /nfs/dbraw/zinc/71/47/14/568714714.db2.gz SZWPAZWFOZGEQO-QHCPKHFHSA-N 1 2 437.563 4.280 40 0 IIABLO CC(=O)c1ccc(NC(=O)C[N@@H+]2CC[C@H]3O[C@H]4c5ccccc5OC(C)(C)[C@@H]4C[C@H]3C2)cc1 ZINC000257339709 568728427 /nfs/dbraw/zinc/72/84/27/568728427.db2.gz ZCVZAKPAXCNECF-YCUIJWHHSA-N 1 2 448.563 4.467 40 0 IIABLO CC(=O)c1ccc(NC(=O)C[N@H+]2CC[C@H]3O[C@H]4c5ccccc5OC(C)(C)[C@@H]4C[C@H]3C2)cc1 ZINC000257339709 568728429 /nfs/dbraw/zinc/72/84/29/568728429.db2.gz ZCVZAKPAXCNECF-YCUIJWHHSA-N 1 2 448.563 4.467 40 0 IIABLO CCCN(CC1CC1)C(=O)c1c2c(n3ncc(-c4ccccc4)nc13)C[N@H+](C(C)C)CC2 ZINC000306134255 568768286 /nfs/dbraw/zinc/76/82/86/568768286.db2.gz NHBYCGXYJUBMPZ-UHFFFAOYSA-N 1 2 431.584 4.425 40 0 IIABLO CCCN(CC1CC1)C(=O)c1c2c(n3ncc(-c4ccccc4)nc13)C[N@@H+](C(C)C)CC2 ZINC000306134255 568768287 /nfs/dbraw/zinc/76/82/87/568768287.db2.gz NHBYCGXYJUBMPZ-UHFFFAOYSA-N 1 2 431.584 4.425 40 0 IIABLO COc1ccc(C(=O)N2CC[C@@]3(C2)CO[C@@H](c2ccc(C(F)(F)F)cc2)C[N@@H+]3C)cc1 ZINC000306138933 568770861 /nfs/dbraw/zinc/77/08/61/568770861.db2.gz SLCOHUMBWUKHGT-IFMALSPDSA-N 1 2 434.458 4.002 40 0 IIABLO COc1ccc(C(=O)N2CC[C@@]3(C2)CO[C@@H](c2ccc(C(F)(F)F)cc2)C[N@H+]3C)cc1 ZINC000306138933 568770864 /nfs/dbraw/zinc/77/08/64/568770864.db2.gz SLCOHUMBWUKHGT-IFMALSPDSA-N 1 2 434.458 4.002 40 0 IIABLO CCN1CC[NH+](Cc2ccc3oc(-c4cccc(I)c4)nc3c2)CC1 ZINC000216839659 568862669 /nfs/dbraw/zinc/86/26/69/568862669.db2.gz DHUAPKKRAQDDOI-UHFFFAOYSA-N 1 2 447.320 4.237 40 0 IIABLO O=C(O[C@H](COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000026781912 568894910 /nfs/dbraw/zinc/89/49/10/568894910.db2.gz VUHYMGYGRWEMOA-KENPWYROSA-N 1 2 445.575 4.306 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@H](c2c3cccnc3sc2C(=O)NC(C)C)C1 ZINC000019703309 569232971 /nfs/dbraw/zinc/23/29/71/569232971.db2.gz ZFPZIICYSZYLLE-FQEVSTJZSA-N 1 2 439.581 4.325 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@H](c2c3cccnc3sc2C(=O)NC(C)C)C1 ZINC000019703309 569232972 /nfs/dbraw/zinc/23/29/72/569232972.db2.gz ZFPZIICYSZYLLE-FQEVSTJZSA-N 1 2 439.581 4.325 40 0 IIABLO CC(C)[C@H](CO)Nc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329059492 569583373 /nfs/dbraw/zinc/58/33/73/569583373.db2.gz WGUODZZVNFUHFB-FQEVSTJZSA-N 1 2 441.373 4.947 40 0 IIABLO COc1cc([C@H]2C[C@@](C)([NH+]3CCCC3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000020518118 522963613 /nfs/dbraw/zinc/96/36/13/522963613.db2.gz LCDPJXWAINCJQE-OSPHWJPCSA-N 1 2 427.497 4.168 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000408573190 555923082 /nfs/dbraw/zinc/92/30/82/555923082.db2.gz IXCFJPQGPMDYDY-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(C[NH+]2CCOCC2)c1)c1ccccc1 ZINC000030868255 556512824 /nfs/dbraw/zinc/51/28/24/556512824.db2.gz XOATVRYOHOQCQM-FQEVSTJZSA-N 1 2 443.547 4.262 40 0 IIABLO O=S1(=O)C[C@@H]2[NH+]=C(SCc3cccc(Cl)c3)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000032508729 556540077 /nfs/dbraw/zinc/54/00/77/556540077.db2.gz GOJCCQAJPRXODF-ZWKOTPCHSA-N 1 2 441.405 4.264 40 0 IIABLO Cc1ccc(CSC2=[NH+][C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1C ZINC000032508746 556540494 /nfs/dbraw/zinc/54/04/94/556540494.db2.gz XXIFANVJEVPLKB-PMACEKPBSA-N 1 2 435.014 4.227 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccccc3)C3CCCC3)cc12 ZINC000000927038 556753689 /nfs/dbraw/zinc/75/36/89/556753689.db2.gz KNJLZEHUPHXZMC-UHFFFAOYSA-N 1 2 442.567 4.125 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccccc3)C3CCCC3)cc12 ZINC000000927038 556753692 /nfs/dbraw/zinc/75/36/92/556753692.db2.gz KNJLZEHUPHXZMC-UHFFFAOYSA-N 1 2 442.567 4.125 40 0 IIABLO CCCCc1nc(Cl)c(C[N@@H+]2CCC[C@@H]3CN(C(=O)c4ccc(OC)cc4)C[C@@H]32)[nH]1 ZINC000019502319 556773235 /nfs/dbraw/zinc/77/32/35/556773235.db2.gz XWHDJLUPOXDQCF-XLIONFOSSA-N 1 2 430.980 4.151 40 0 IIABLO CCCCc1nc(Cl)c(C[N@H+]2CCC[C@@H]3CN(C(=O)c4ccc(OC)cc4)C[C@@H]32)[nH]1 ZINC000019502319 556773238 /nfs/dbraw/zinc/77/32/38/556773238.db2.gz XWHDJLUPOXDQCF-XLIONFOSSA-N 1 2 430.980 4.151 40 0 IIABLO COc1ccc2nc(NC(=O)C[NH+]3CCC(C(=O)c4ccc(Cl)cc4)CC3)sc2c1 ZINC000001336517 556776586 /nfs/dbraw/zinc/77/65/86/556776586.db2.gz SAXHKRDCSNSLIX-UHFFFAOYSA-N 1 2 443.956 4.492 40 0 IIABLO Cc1[nH+]c2cc(F)ccc2n1C1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2)CC1 ZINC000001380408 556796581 /nfs/dbraw/zinc/79/65/81/556796581.db2.gz YMAHHQMLWAOISL-UHFFFAOYSA-N 1 2 425.888 4.302 40 0 IIABLO CC(=O)Nc1ccc(Oc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4cnc(C)cn4)C3)c2)cc1 ZINC000019570349 556810487 /nfs/dbraw/zinc/81/04/87/556810487.db2.gz HDVDDZVPAUJGJI-LJQANCHMSA-N 1 2 445.523 4.259 40 0 IIABLO C[N@@H+]1CCO[C@@H](c2c3ccccc3sc2C(=O)NCCOc2ccc(Cl)cc2)C1 ZINC000019696729 556853742 /nfs/dbraw/zinc/85/37/42/556853742.db2.gz UALBCDFILNWHKL-GOSISDBHSA-N 1 2 430.957 4.367 40 0 IIABLO C[N@H+]1CCO[C@@H](c2c3ccccc3sc2C(=O)NCCOc2ccc(Cl)cc2)C1 ZINC000019696729 556853746 /nfs/dbraw/zinc/85/37/46/556853746.db2.gz UALBCDFILNWHKL-GOSISDBHSA-N 1 2 430.957 4.367 40 0 IIABLO NC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2cccc(Oc3ncccn3)c2)CCO1 ZINC000019697601 556854948 /nfs/dbraw/zinc/85/49/48/556854948.db2.gz RFPJAWZINBJSJF-LJQANCHMSA-N 1 2 446.532 4.156 40 0 IIABLO NC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2cccc(Oc3ncccn3)c2)CCO1 ZINC000019697601 556854951 /nfs/dbraw/zinc/85/49/51/556854951.db2.gz RFPJAWZINBJSJF-LJQANCHMSA-N 1 2 446.532 4.156 40 0 IIABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2c[nH]nc2C(C)(C)C)nc2c1CCC(=O)N2CC1CC1 ZINC000019741225 556882863 /nfs/dbraw/zinc/88/28/63/556882863.db2.gz MYQQVSBEFNGXSB-HXUWFJFHSA-N 1 2 436.604 4.222 40 0 IIABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2c[nH]nc2C(C)(C)C)nc2c1CCC(=O)N2CC1CC1 ZINC000019741225 556882868 /nfs/dbraw/zinc/88/28/68/556882868.db2.gz MYQQVSBEFNGXSB-HXUWFJFHSA-N 1 2 436.604 4.222 40 0 IIABLO CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 ZINC000072350674 556920648 /nfs/dbraw/zinc/92/06/48/556920648.db2.gz UVCMJJLPSFKCKL-SFHVURJKSA-N 1 2 428.540 4.216 40 0 IIABLO CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 ZINC000072350673 556920698 /nfs/dbraw/zinc/92/06/98/556920698.db2.gz UVCMJJLPSFKCKL-GOSISDBHSA-N 1 2 428.540 4.216 40 0 IIABLO COc1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc(Nc3nc(C)cc(C)n3)cn2)cc1 ZINC000072353003 556925465 /nfs/dbraw/zinc/92/54/65/556925465.db2.gz IFIMBVKZNTYOQD-JOCHJYFZSA-N 1 2 432.528 4.016 40 0 IIABLO COc1ccc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc(Nc3nc(C)cc(C)n3)cn2)cc1 ZINC000072353003 556925468 /nfs/dbraw/zinc/92/54/68/556925468.db2.gz IFIMBVKZNTYOQD-JOCHJYFZSA-N 1 2 432.528 4.016 40 0 IIABLO COc1ccc(C(C)(C)C(=O)N2CC[C@H](c3cc(-c4ccc(N)[nH+]c4)cc(C)n3)C2)cc1 ZINC000072374726 556948785 /nfs/dbraw/zinc/94/87/85/556948785.db2.gz DJHBLNILMUKGDU-IBGZPJMESA-N 1 2 430.552 4.337 40 0 IIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057608694 557255086 /nfs/dbraw/zinc/25/50/86/557255086.db2.gz YWVWXEASWFCSAU-QHCPKHFHSA-N 1 2 444.583 4.498 40 0 IIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057608694 557255089 /nfs/dbraw/zinc/25/50/89/557255089.db2.gz YWVWXEASWFCSAU-QHCPKHFHSA-N 1 2 444.583 4.498 40 0 IIABLO CCCC[C@H](c1nnnn1C1CCCC1)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000057615712 557255282 /nfs/dbraw/zinc/25/52/82/557255282.db2.gz GJUYGIBSMIPPIZ-LJQANCHMSA-N 1 2 425.606 4.451 40 0 IIABLO CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc[nH+]c1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000072216459 557343021 /nfs/dbraw/zinc/34/30/21/557343021.db2.gz ODENUPOWHZMJSV-SFHVURJKSA-N 1 2 432.565 4.211 40 0 IIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cc2cccc(C)c2[nH]c1=O ZINC000019973056 557511358 /nfs/dbraw/zinc/51/13/58/557511358.db2.gz VLZZRHBUDKASJO-JOCHJYFZSA-N 1 2 430.556 4.190 40 0 IIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cc2cccc(C)c2[nH]c1=O ZINC000019973056 557511360 /nfs/dbraw/zinc/51/13/60/557511360.db2.gz VLZZRHBUDKASJO-JOCHJYFZSA-N 1 2 430.556 4.190 40 0 IIABLO CN(C)c1cc([C@@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)cc[nH+]1 ZINC000257228095 568678145 /nfs/dbraw/zinc/67/81/45/568678145.db2.gz FSGYEPUPFQPMSG-LJQANCHMSA-N 1 2 427.976 4.255 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@@H+]1CCO[C@H](c3cccc(Nc4ccccn4)n3)C1)CO2 ZINC000257232066 568679967 /nfs/dbraw/zinc/67/99/67/568679967.db2.gz GJHLONRUPUOPNW-QHCPKHFHSA-N 1 2 430.508 4.078 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@H+]1CCO[C@H](c3cccc(Nc4ccccn4)n3)C1)CO2 ZINC000257232066 568679972 /nfs/dbraw/zinc/67/99/72/568679972.db2.gz GJHLONRUPUOPNW-QHCPKHFHSA-N 1 2 430.508 4.078 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 ZINC000257233274 568680712 /nfs/dbraw/zinc/68/07/12/568680712.db2.gz GOOQSKKAHPQZJY-RUZDIDTESA-N 1 2 439.531 4.071 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 ZINC000257233274 568680714 /nfs/dbraw/zinc/68/07/14/568680714.db2.gz GOOQSKKAHPQZJY-RUZDIDTESA-N 1 2 439.531 4.071 40 0 IIABLO C[C@]1(O)C[N@H+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC[C@@H]1Oc1ccccc1 ZINC000257240273 568683744 /nfs/dbraw/zinc/68/37/44/568683744.db2.gz HSUYYDGIJWFYAC-AHWVRZQESA-N 1 2 432.520 4.322 40 0 IIABLO C[C@]1(O)C[N@@H+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC[C@@H]1Oc1ccccc1 ZINC000257240273 568683746 /nfs/dbraw/zinc/68/37/46/568683746.db2.gz HSUYYDGIJWFYAC-AHWVRZQESA-N 1 2 432.520 4.322 40 0 IIABLO Cn1c(-c2ccc(F)cc2)c[nH+]c1Nc1cccc([C@H]2CN(C(=O)C(C)(C)C)CCO2)n1 ZINC000257313558 568717157 /nfs/dbraw/zinc/71/71/57/568717157.db2.gz UTDPFCFJYXRSDY-HXUWFJFHSA-N 1 2 437.519 4.311 40 0 IIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccco1 ZINC000261362797 568733064 /nfs/dbraw/zinc/73/30/64/568733064.db2.gz FDUZYBJVXLAILN-OAQYLSRUSA-O 1 2 425.534 4.316 40 0 IIABLO FC(F)(F)Oc1cccc(-c2cc(NCCc3ccncc3)nc(NC3CCCC3)[nH+]2)c1 ZINC000328957953 568807596 /nfs/dbraw/zinc/80/75/96/568807596.db2.gz AMSSSVIYCGSGCP-UHFFFAOYSA-N 1 2 443.473 4.290 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccs1 ZINC000261363109 569315581 /nfs/dbraw/zinc/31/55/81/569315581.db2.gz GCDIQUNJBYBJEQ-FQEVSTJZSA-O 1 2 427.575 4.394 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000261366407 569315944 /nfs/dbraw/zinc/31/59/44/569315944.db2.gz ZNMGIKAVWWGTJS-LJQANCHMSA-O 1 2 447.462 4.181 40 0 IIABLO O=C(c1sc2ccccc2c1[C@H]1C[N@H+](Cc2ccc(F)cc2)CCO1)N1CCOCC1 ZINC000019697696 569326976 /nfs/dbraw/zinc/32/69/76/569326976.db2.gz ZWYXXGLLKKCPGK-HXUWFJFHSA-N 1 2 440.540 4.086 40 0 IIABLO O=C(c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2ccc(F)cc2)CCO1)N1CCOCC1 ZINC000019697696 569326977 /nfs/dbraw/zinc/32/69/77/569326977.db2.gz ZWYXXGLLKKCPGK-HXUWFJFHSA-N 1 2 440.540 4.086 40 0 IIABLO C[C@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000253399417 291384703 /nfs/dbraw/zinc/38/47/03/291384703.db2.gz JDENFFYYRBAGPL-INIZCTEOSA-N 1 2 425.916 4.006 40 0 biogenic,in-vitro IIABLO CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)C[N@H+](Cc1ccccc1OCc1ccccn1)CC3 ZINC000012219928 519006958 /nfs/dbraw/zinc/00/69/58/519006958.db2.gz ZSTXYQKJEMCJGO-UHFFFAOYSA-N 1 2 443.551 4.265 40 0 IIABLO CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)C[N@@H+](Cc1ccccc1OCc1ccccn1)CC3 ZINC000012219928 519006965 /nfs/dbraw/zinc/00/69/65/519006965.db2.gz ZSTXYQKJEMCJGO-UHFFFAOYSA-N 1 2 443.551 4.265 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@@H+](CC(=O)N(C(C)C)C(C)C)C3)c(=O)c2c1C ZINC000012184150 526888360 /nfs/dbraw/zinc/88/83/60/526888360.db2.gz GFGMGMPEPQFRDB-LJQANCHMSA-N 1 2 446.661 4.481 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@H+](CC(=O)N(C(C)C)C(C)C)C3)c(=O)c2c1C ZINC000012184150 526888364 /nfs/dbraw/zinc/88/83/64/526888364.db2.gz GFGMGMPEPQFRDB-LJQANCHMSA-N 1 2 446.661 4.481 40 0 IIABLO Cc1ccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1C ZINC000032508747 556540444 /nfs/dbraw/zinc/54/04/44/556540444.db2.gz XXIFANVJEVPLKB-WOJBJXKFSA-N 1 2 435.014 4.227 40 0 IIABLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000016493066 556612760 /nfs/dbraw/zinc/61/27/60/556612760.db2.gz AGGSFVCFVUXKRX-UHFFFAOYSA-N 1 2 431.561 4.313 40 0 IIABLO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@H+](Cc4ccncc4Cl)C[C@H]2N(C)C3=O)c1 ZINC000514288718 556625177 /nfs/dbraw/zinc/62/51/77/556625177.db2.gz ATRLBCGZANNYDH-VWNXMTODSA-N 1 2 449.938 4.128 40 0 biogenic,in-vitro IIABLO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccncc4Cl)C[C@H]2N(C)C3=O)c1 ZINC000514288718 556625179 /nfs/dbraw/zinc/62/51/79/556625179.db2.gz ATRLBCGZANNYDH-VWNXMTODSA-N 1 2 449.938 4.128 40 0 biogenic,in-vitro IIABLO O=C(COC[C@H]1CCCO1)N1CCC[C@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019373376 556750349 /nfs/dbraw/zinc/75/03/49/556750349.db2.gz KDLFPQMWFIGDPR-PKOBYXMFSA-N 1 2 440.569 4.041 40 0 IIABLO Cc1nnsc1C(=O)N1CCC[C@@H](c2[nH+]c(Nc3cccc(F)c3)n3ccsc23)C1 ZINC000019563442 556804286 /nfs/dbraw/zinc/80/42/86/556804286.db2.gz GZALAUKAGJCFGO-CYBMUJFWSA-N 1 2 442.545 4.458 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006300990 556832205 /nfs/dbraw/zinc/83/22/05/556832205.db2.gz WJVDKSKUGZJYGA-HSZRJFAPSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1 ZINC000006301749 556832433 /nfs/dbraw/zinc/83/24/33/556832433.db2.gz ZQSHPQUUBCEGJW-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1 ZINC000006301749 556832436 /nfs/dbraw/zinc/83/24/36/556832436.db2.gz ZQSHPQUUBCEGJW-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1C ZINC000006321018 556832890 /nfs/dbraw/zinc/83/28/90/556832890.db2.gz PMABRLFHZKXCGH-QHCPKHFHSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)cc12 ZINC000006322210 556833293 /nfs/dbraw/zinc/83/32/93/556833293.db2.gz YVVCVPLSNLEBLV-DEOSSOPVSA-N 1 2 442.567 4.001 40 0 IIABLO C[N@@H+]1CCO[C@@H](c2c3ccccc3sc2C(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000019696894 556853905 /nfs/dbraw/zinc/85/39/05/556853905.db2.gz SNGXAHOJTPNHTP-HXUWFJFHSA-N 1 2 439.556 4.006 40 0 IIABLO C[N@H+]1CCO[C@@H](c2c3ccccc3sc2C(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000019696894 556853908 /nfs/dbraw/zinc/85/39/08/556853908.db2.gz SNGXAHOJTPNHTP-HXUWFJFHSA-N 1 2 439.556 4.006 40 0 IIABLO Cc1nc(C[N@@H+](C)Cc2ccc3c(c2)C[C@H](C)O3)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019698584 556857173 /nfs/dbraw/zinc/85/71/73/556857173.db2.gz MEELZPZWXCVABI-SFHVURJKSA-N 1 2 442.563 4.220 40 0 IIABLO Cc1nc(C[N@H+](C)Cc2ccc3c(c2)C[C@H](C)O3)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019698584 556857176 /nfs/dbraw/zinc/85/71/76/556857176.db2.gz MEELZPZWXCVABI-SFHVURJKSA-N 1 2 442.563 4.220 40 0 IIABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCCN3Cc3c(C)[nH+]c4cc(C)ccn43)nc21 ZINC000019741229 556882803 /nfs/dbraw/zinc/88/28/03/556882803.db2.gz QWEVGOMIOFILKZ-OAQYLSRUSA-N 1 2 446.599 4.466 40 0 IIABLO CCn1nc(C)c(C[N@@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)c1C ZINC000019742124 556885978 /nfs/dbraw/zinc/88/59/78/556885978.db2.gz FFHLPGAKYYMUOE-QFIPXVFZSA-N 1 2 438.620 4.281 40 0 IIABLO CCn1nc(C)c(C[N@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)c1C ZINC000019742124 556885980 /nfs/dbraw/zinc/88/59/80/556885980.db2.gz FFHLPGAKYYMUOE-QFIPXVFZSA-N 1 2 438.620 4.281 40 0 IIABLO CNc1ncccc1C[N@@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 ZINC000019753453 556897078 /nfs/dbraw/zinc/89/70/78/556897078.db2.gz JWYXAHRKUBMGHG-NRFANRHFSA-N 1 2 446.555 4.210 40 0 IIABLO CNc1ncccc1C[N@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 ZINC000019753453 556897082 /nfs/dbraw/zinc/89/70/82/556897082.db2.gz JWYXAHRKUBMGHG-NRFANRHFSA-N 1 2 446.555 4.210 40 0 IIABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCC[C@H]1c1ncc(C(=O)NCc2ccccc2)c(C)n1 ZINC000019755207 556898642 /nfs/dbraw/zinc/89/86/42/556898642.db2.gz CFXXZUNMRGKYLO-DEOSSOPVSA-N 1 2 446.599 4.446 40 0 IIABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCC[C@H]1c1ncc(C(=O)NCc2ccccc2)c(C)n1 ZINC000019755207 556898645 /nfs/dbraw/zinc/89/86/45/556898645.db2.gz CFXXZUNMRGKYLO-DEOSSOPVSA-N 1 2 446.599 4.446 40 0 IIABLO Cc1ccc2[nH]nc(C(=O)N3CCC[C@H](c4cc(-c5ccc(N)[nH+]c5)cc(C)n4)C3)c2c1 ZINC000072353790 556928262 /nfs/dbraw/zinc/92/82/62/556928262.db2.gz IDYKAXPELXIXHI-SFHVURJKSA-N 1 2 426.524 4.239 40 0 IIABLO COc1ccc2c(C[N@@H+]3CCO[C@@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c2c1 ZINC000072370212 556933917 /nfs/dbraw/zinc/93/39/17/556933917.db2.gz XXWPRWUHKZAFIB-HXUWFJFHSA-N 1 2 435.549 4.074 40 0 IIABLO COc1ccc2c(C[N@H+]3CCO[C@@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c2c1 ZINC000072370212 556933919 /nfs/dbraw/zinc/93/39/19/556933919.db2.gz XXWPRWUHKZAFIB-HXUWFJFHSA-N 1 2 435.549 4.074 40 0 IIABLO Cc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(c5cccc[nH+]5)CC4)cc3)cc2c1 ZINC000072396128 556968801 /nfs/dbraw/zinc/96/88/01/556968801.db2.gz XFSRWVVMDGRPRH-UHFFFAOYSA-N 1 2 425.536 4.170 40 0 IIABLO CCOC(=O)[C@H]1CCC[N@@H+](c2ccc(NCc3cc4cc(OCC)ccc4[nH]c3=O)cc2)C1 ZINC000072396171 556968973 /nfs/dbraw/zinc/96/89/73/556968973.db2.gz HEJJEOLGIVJXAB-SFHVURJKSA-N 1 2 449.551 4.318 40 0 IIABLO CCOC(=O)[C@H]1CCC[N@H+](c2ccc(NCc3cc4cc(OCC)ccc4[nH]c3=O)cc2)C1 ZINC000072396171 556968975 /nfs/dbraw/zinc/96/89/75/556968975.db2.gz HEJJEOLGIVJXAB-SFHVURJKSA-N 1 2 449.551 4.318 40 0 IIABLO Cc1nc(Cn2cc(-c3cc(C(=O)NCc4ccccn4)c4ccccn34)[nH+]c2C)cs1 ZINC000096154962 557178979 /nfs/dbraw/zinc/17/89/79/557178979.db2.gz YJDRDTKXDRMPIW-UHFFFAOYSA-N 1 2 442.548 4.249 40 0 IIABLO Cc1ccc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000026781400 557248483 /nfs/dbraw/zinc/24/84/83/557248483.db2.gz QUVORWIOPONFPL-SANMLTNESA-N 1 2 430.592 4.450 40 0 IIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cc2cc(C)cc(C)c2[nH]c1=O ZINC000057530875 557253436 /nfs/dbraw/zinc/25/34/36/557253436.db2.gz MRVVKVGWWLSFLX-HSZRJFAPSA-N 1 2 444.583 4.498 40 0 IIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cc2cc(C)cc(C)c2[nH]c1=O ZINC000057530875 557253438 /nfs/dbraw/zinc/25/34/38/557253438.db2.gz MRVVKVGWWLSFLX-HSZRJFAPSA-N 1 2 444.583 4.498 40 0 IIABLO CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3CCCN3C(=O)c3ccccc3)c[nH+]2)CC1 ZINC000072216410 557342994 /nfs/dbraw/zinc/34/29/94/557342994.db2.gz SVIYUCBTDNSRDL-OAQYLSRUSA-N 1 2 436.556 4.116 40 0 IIABLO Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000223777125 557511779 /nfs/dbraw/zinc/51/17/79/557511779.db2.gz SHZAQGOTIJEVMA-HAHDFKILSA-N 1 2 442.544 4.330 40 0 IIABLO COc1cc(C[NH+]2CCN(C(=S)Nc3ccc(C(C)C)cc3)CC2)cc(OC)c1OC ZINC000225224164 557702144 /nfs/dbraw/zinc/70/21/44/557702144.db2.gz XFTAKTKBDPFDLY-UHFFFAOYSA-N 1 2 443.613 4.350 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257223534 568675805 /nfs/dbraw/zinc/67/58/05/568675805.db2.gz DXURCTNJGUWEPL-XMMPIXPASA-N 1 2 449.574 4.377 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257223534 568675806 /nfs/dbraw/zinc/67/58/06/568675806.db2.gz DXURCTNJGUWEPL-XMMPIXPASA-N 1 2 449.574 4.377 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3cc(CCOc4ccc(C(C)C)cc4)n[nH]3)C2)c(C)n1 ZINC000257230667 568679055 /nfs/dbraw/zinc/67/90/55/568679055.db2.gz GDINNBRKSLSSRQ-RUZDIDTESA-N 1 2 437.588 4.253 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@@H](c3cc(CCOc4ccc(C(C)C)cc4)n[nH]3)C2)c(C)n1 ZINC000257230667 568679056 /nfs/dbraw/zinc/67/90/56/568679056.db2.gz GDINNBRKSLSSRQ-RUZDIDTESA-N 1 2 437.588 4.253 40 0 IIABLO Cc1nc(Nc2cccc([C@H]3C[N@H+](Cc4c(C)nc5ccccn54)CCO3)n2)sc1C ZINC000257242644 568684914 /nfs/dbraw/zinc/68/49/14/568684914.db2.gz IDLKMZWIMBEUGN-HXUWFJFHSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1nc(Nc2cccc([C@H]3C[N@@H+](Cc4c(C)nc5ccccn54)CCO3)n2)sc1C ZINC000257242644 568684916 /nfs/dbraw/zinc/68/49/16/568684916.db2.gz IDLKMZWIMBEUGN-HXUWFJFHSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1nc(Nc2cccc([C@H]3CN(Cc4c(C)[nH+]c5ccccn54)CCO3)n2)sc1C ZINC000257242644 568684919 /nfs/dbraw/zinc/68/49/19/568684919.db2.gz IDLKMZWIMBEUGN-HXUWFJFHSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CN(C(=O)CCc3cccc(Cl)c3)CCO2)n1 ZINC000257276922 568700743 /nfs/dbraw/zinc/70/07/43/568700743.db2.gz NVRSWRAZTJLXTF-JOCHJYFZSA-N 1 2 436.943 4.220 40 0 IIABLO Cc1ccc(C(C)(C)C(=O)N2CCO[C@@H](c3cc(Nc4nncs4)cc(C)[nH+]3)C2)cc1 ZINC000257303457 568712611 /nfs/dbraw/zinc/71/26/11/568712611.db2.gz SHIFUMRNFMYGGT-HXUWFJFHSA-N 1 2 437.569 4.171 40 0 IIABLO Cc1ccc(NC(=O)C[N@H+]2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)cc1F ZINC000257323860 568721621 /nfs/dbraw/zinc/72/16/21/568721621.db2.gz WMDMJOLUCOSABP-LADGPHEKSA-N 1 2 432.511 4.142 40 0 IIABLO Cc1ccc(NC(=O)C[N@@H+]2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)cc1F ZINC000257323860 568721623 /nfs/dbraw/zinc/72/16/23/568721623.db2.gz WMDMJOLUCOSABP-LADGPHEKSA-N 1 2 432.511 4.142 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OCC)c1 ZINC000261366395 568733860 /nfs/dbraw/zinc/73/38/60/568733860.db2.gz ZKJFULQGNDLMLC-HXUWFJFHSA-O 1 2 425.534 4.106 40 0 IIABLO COc1ccc(-c2cccc3nc([C@@H]4C[N@H+](Cc5cnn(C(C)C)c5)CCN4C)cn32)cc1 ZINC000306126695 568764454 /nfs/dbraw/zinc/76/44/54/568764454.db2.gz FCKMNXJVEZBSOY-VWLOTQADSA-N 1 2 444.583 4.276 40 0 IIABLO COc1ccc(-c2cccc3nc([C@@H]4C[N@@H+](Cc5cnn(C(C)C)c5)CCN4C)cn32)cc1 ZINC000306126695 568764455 /nfs/dbraw/zinc/76/44/55/568764455.db2.gz FCKMNXJVEZBSOY-VWLOTQADSA-N 1 2 444.583 4.276 40 0 IIABLO Fc1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CC3)n2)cc1F ZINC000329020838 568809428 /nfs/dbraw/zinc/80/94/28/568809428.db2.gz ODNPDBCSJSPALW-UHFFFAOYSA-N 1 2 436.384 4.351 40 0 IIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500516 569208644 /nfs/dbraw/zinc/20/86/44/569208644.db2.gz SRZFVTQQAKCMTI-TZIWHRDSSA-N 1 2 438.576 4.123 40 0 IIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500516 569208645 /nfs/dbraw/zinc/20/86/45/569208645.db2.gz SRZFVTQQAKCMTI-TZIWHRDSSA-N 1 2 438.576 4.123 40 0 IIABLO Cn1cc(C[N@@H+]2CCO[C@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c2cc(F)ccc21 ZINC000019693643 569229067 /nfs/dbraw/zinc/22/90/67/569229067.db2.gz NAVATDWFQUVRGM-VWLOTQADSA-N 1 2 444.510 4.052 40 0 IIABLO Cn1cc(C[N@H+]2CCO[C@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c2cc(F)ccc21 ZINC000019693643 569229068 /nfs/dbraw/zinc/22/90/68/569229068.db2.gz NAVATDWFQUVRGM-VWLOTQADSA-N 1 2 444.510 4.052 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019703334 569232990 /nfs/dbraw/zinc/23/29/90/569232990.db2.gz PJJZNKFVQZEGAG-HXUWFJFHSA-N 1 2 434.565 4.063 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019703334 569232992 /nfs/dbraw/zinc/23/29/92/569232992.db2.gz PJJZNKFVQZEGAG-HXUWFJFHSA-N 1 2 434.565 4.063 40 0 IIABLO Cc1cc2[nH+]c(CC(=O)N3CC[C@@H](c4cc(COc5ccccc5F)n[nH]4)C3)[nH]c2c(C)c1 ZINC000019704623 569233463 /nfs/dbraw/zinc/23/34/63/569233463.db2.gz IHCNPDRVJLCNQK-QGZVFWFLSA-N 1 2 447.514 4.180 40 0 IIABLO CC(C)[C@H](CO)Nc1nc(NCc2ccco2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329060751 569583406 /nfs/dbraw/zinc/58/34/06/569583406.db2.gz WNNPTGIPTWBFEK-SFHVURJKSA-N 1 2 436.434 4.676 40 0 IIABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccccc4)cc3n2)cc1 ZINC000020611034 520880697 /nfs/dbraw/zinc/88/06/97/520880697.db2.gz RHKHZPDTXIMEEZ-UHFFFAOYSA-N 1 2 435.553 4.376 40 0 IIABLO COc1cc([C@@H]2C[C@](C)([NH+]3CCCC3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000020518120 522930118 /nfs/dbraw/zinc/93/01/18/522930118.db2.gz LCDPJXWAINCJQE-BXKMTCNYSA-N 1 2 427.497 4.168 40 0 IIABLO Cc1cc(C[N@@H+]2CCc3nc4cc(C(C)(C)C)[nH]n4c(=O)c3C2)c(C)n1Cc1cccnc1 ZINC000012142931 524710418 /nfs/dbraw/zinc/71/04/18/524710418.db2.gz PDNRAOJJUCAKGV-UHFFFAOYSA-N 1 2 444.583 4.152 40 0 IIABLO Cc1cc(C[N@H+]2CCc3nc4cc(C(C)(C)C)[nH]n4c(=O)c3C2)c(C)n1Cc1cccnc1 ZINC000012142931 524710428 /nfs/dbraw/zinc/71/04/28/524710428.db2.gz PDNRAOJJUCAKGV-UHFFFAOYSA-N 1 2 444.583 4.152 40 0 IIABLO COc1cccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)c1 ZINC000035316105 526180021 /nfs/dbraw/zinc/18/00/21/526180021.db2.gz RXHHSDOUDMQYEQ-UHFFFAOYSA-N 1 2 425.901 4.208 40 0 IIABLO COc1cc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)c(C)c2)cc(OC)c1 ZINC000001346432 555691463 /nfs/dbraw/zinc/69/14/63/555691463.db2.gz OXXKPFZGJIYWQI-UHFFFAOYSA-N 1 2 449.536 4.180 40 0 IIABLO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](c2[nH+]c(C)n3c(C)c(C)sc23)C1 ZINC000012087570 556400639 /nfs/dbraw/zinc/40/06/39/556400639.db2.gz VLYNDIBGEGKRTH-KRWDZBQOSA-N 1 2 433.599 4.206 40 0 IIABLO Cc1c(-c2cc(C(=O)Nc3cccc(C[NH+]4CCOCC4)c3)c3ccccc3n2)cnn1C ZINC000036611184 556506864 /nfs/dbraw/zinc/50/68/64/556506864.db2.gz QKEDJYZBXWXUDI-UHFFFAOYSA-N 1 2 441.535 4.028 40 0 IIABLO CCOC(C[N@@H+]1Cc2cc(OC)c(OC)cc2C[C@H]1c1ccc(OC)c(OC)c1)OCC ZINC000031795282 556526454 /nfs/dbraw/zinc/52/64/54/556526454.db2.gz SWPZCFCOUTYUNT-FQEVSTJZSA-N 1 2 445.556 4.220 40 0 IIABLO CCOC(C[N@H+]1Cc2cc(OC)c(OC)cc2C[C@H]1c1ccc(OC)c(OC)c1)OCC ZINC000031795282 556526458 /nfs/dbraw/zinc/52/64/58/556526458.db2.gz SWPZCFCOUTYUNT-FQEVSTJZSA-N 1 2 445.556 4.220 40 0 IIABLO COc1ccc(-c2nccc([C@H]3CCCN3C(=O)c3cccc(Cn4cc[nH+]c4)c3)n2)cc1 ZINC000257266675 556713465 /nfs/dbraw/zinc/71/34/65/556713465.db2.gz MEACQNPPVVKLSR-XMMPIXPASA-N 1 2 439.519 4.374 40 0 IIABLO CCC(C)(C)n1nnnc1[C@@H](c1cccs1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000001346109 556779662 /nfs/dbraw/zinc/77/96/62/556779662.db2.gz WLYLGRQYUWGSNN-HXUWFJFHSA-N 1 2 445.036 4.440 40 0 IIABLO COc1ccc(F)cc1S(=O)(=O)N1CCC(c2[nH+]c(C)n3c(C)c(C)sc23)CC1 ZINC000019561817 556803341 /nfs/dbraw/zinc/80/33/41/556803341.db2.gz YDAIOKLJZXTGGX-UHFFFAOYSA-N 1 2 437.562 4.037 40 0 IIABLO COc1ccc2c(c1)C[C@@H](c1cccnc1OC)[NH2+][C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000019562580 556803778 /nfs/dbraw/zinc/80/37/78/556803778.db2.gz ICOKTSCDVDWOGH-REWPJTCUSA-N 1 2 436.508 4.101 40 0 IIABLO CC(=O)Nc1ccc(Oc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4cnc(C)cn4)C3)c2)cc1 ZINC000019570352 556810424 /nfs/dbraw/zinc/81/04/24/556810424.db2.gz HDVDDZVPAUJGJI-IBGZPJMESA-N 1 2 445.523 4.259 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006300685 556832217 /nfs/dbraw/zinc/83/22/17/556832217.db2.gz WJVDKSKUGZJYGA-QHCPKHFHSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1 ZINC000006301944 556832769 /nfs/dbraw/zinc/83/27/69/556832769.db2.gz AJUWBDVZYWSVHI-XMMPIXPASA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)cc12 ZINC000006405812 556834306 /nfs/dbraw/zinc/83/43/06/556834306.db2.gz JYGXRNDOZAPSDU-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)cc12 ZINC000006405812 556834309 /nfs/dbraw/zinc/83/43/09/556834309.db2.gz JYGXRNDOZAPSDU-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1nn(C)cc1C[N@@H+]1CCC[C@@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)C(=O)CC2 ZINC000019740662 556881099 /nfs/dbraw/zinc/88/10/99/556881099.db2.gz OTFBZCMSVDZQRL-JOCHJYFZSA-N 1 2 436.604 4.024 40 0 IIABLO Cc1nn(C)cc1C[N@H+]1CCC[C@@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)C(=O)CC2 ZINC000019740662 556881101 /nfs/dbraw/zinc/88/11/01/556881101.db2.gz OTFBZCMSVDZQRL-JOCHJYFZSA-N 1 2 436.604 4.024 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3ccccn3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000072351281 556920975 /nfs/dbraw/zinc/92/09/75/556920975.db2.gz VWKRXPJSVACWNZ-DEOSSOPVSA-N 1 2 446.599 4.070 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccccn3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000072351281 556920978 /nfs/dbraw/zinc/92/09/78/556920978.db2.gz VWKRXPJSVACWNZ-DEOSSOPVSA-N 1 2 446.599 4.070 40 0 IIABLO COc1ccccc1OCCCNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](C)CCO1 ZINC000072352672 556925038 /nfs/dbraw/zinc/92/50/38/556925038.db2.gz IFBMLVDXABJVGD-FQEVSTJZSA-N 1 2 440.565 4.112 40 0 IIABLO COc1ccccc1OCCCNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](C)CCO1 ZINC000072352672 556925039 /nfs/dbraw/zinc/92/50/39/556925039.db2.gz IFBMLVDXABJVGD-FQEVSTJZSA-N 1 2 440.565 4.112 40 0 IIABLO COc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc(Nc3nc(C)cc(C)n3)cn2)cc1 ZINC000072353002 556925478 /nfs/dbraw/zinc/92/54/78/556925478.db2.gz IFIMBVKZNTYOQD-QFIPXVFZSA-N 1 2 432.528 4.016 40 0 IIABLO COc1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc(Nc3nc(C)cc(C)n3)cn2)cc1 ZINC000072353002 556925480 /nfs/dbraw/zinc/92/54/80/556925480.db2.gz IFIMBVKZNTYOQD-QFIPXVFZSA-N 1 2 432.528 4.016 40 0 IIABLO CCN(CC)S(=O)(=O)N1CCC[C@H](c2cc(Cc3cccc(Cl)c3)cc(C)[nH+]2)C1 ZINC000072353902 556928222 /nfs/dbraw/zinc/92/82/22/556928222.db2.gz CNWNQEYYPRNWMW-FQEVSTJZSA-N 1 2 436.021 4.400 40 0 IIABLO Cc1nonc1NC(=O)C[N@@H+]1CCC[C@H](c2cc(Cc3cccc(Cl)c3)cc(C)n2)C1 ZINC000072353923 556928680 /nfs/dbraw/zinc/92/86/80/556928680.db2.gz CWEZGYOXRUITAX-IBGZPJMESA-N 1 2 439.947 4.144 40 0 IIABLO Cc1nonc1NC(=O)C[N@H+]1CCC[C@H](c2cc(Cc3cccc(Cl)c3)cc(C)n2)C1 ZINC000072353923 556928681 /nfs/dbraw/zinc/92/86/81/556928681.db2.gz CWEZGYOXRUITAX-IBGZPJMESA-N 1 2 439.947 4.144 40 0 IIABLO Cc1cc(N2CC[C@@H](c3cc(CCOc4ccc(C(F)(F)F)cc4)n[nH]3)C2)nc(C)[nH+]1 ZINC000072371424 556938592 /nfs/dbraw/zinc/93/85/92/556938592.db2.gz FHWMTYVRTSPPRF-MRXNPFEDSA-N 1 2 431.462 4.451 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCN(C(=O)CCN3CCCc4ccccc43)C2)n1 ZINC000072374677 556948455 /nfs/dbraw/zinc/94/84/55/556948455.db2.gz ARQCZXCXMSKTTN-JOCHJYFZSA-N 1 2 441.579 4.193 40 0 IIABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3ccc(OC)c(CO)c3)cc2N1 ZINC000072389784 556959966 /nfs/dbraw/zinc/95/99/66/556959966.db2.gz PLCQMMASBSKWMC-IMFGXOCKSA-N 1 2 438.494 4.419 40 0 IIABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3ccc(OC)c(CO)c3)cc2N1 ZINC000072389784 556959970 /nfs/dbraw/zinc/95/99/70/556959970.db2.gz PLCQMMASBSKWMC-IMFGXOCKSA-N 1 2 438.494 4.419 40 0 IIABLO CC(C)C[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057671232 557256827 /nfs/dbraw/zinc/25/68/27/557256827.db2.gz YDTHPZHTAIKNPY-FQEVSTJZSA-N 1 2 448.493 4.243 40 0 IIABLO COc1ccc(Cl)cc1NC(=O)C[N@@H+]1CCC[C@H](c2nnc(SC)n2C(C)C)C1 ZINC000013565139 557342090 /nfs/dbraw/zinc/34/20/90/557342090.db2.gz SULICMRXHBLMRD-AWEZNQCLSA-N 1 2 437.997 4.061 40 0 IIABLO COc1ccc(Cl)cc1NC(=O)C[N@H+]1CCC[C@H](c2nnc(SC)n2C(C)C)C1 ZINC000013565139 557342092 /nfs/dbraw/zinc/34/20/92/557342092.db2.gz SULICMRXHBLMRD-AWEZNQCLSA-N 1 2 437.997 4.061 40 0 IIABLO c1ccc(CCn2nnnc2[C@H](c2ccccn2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000013561763 557352423 /nfs/dbraw/zinc/35/24/23/557352423.db2.gz NMQNBTLSGYFTPJ-SANMLTNESA-N 1 2 438.579 4.355 40 0 IIABLO CC(C)n1c2ccc(S(=O)(=O)Nc3ccc([NH+]4CCCCC4)cc3)cc2sc1=O ZINC000224981108 557674280 /nfs/dbraw/zinc/67/42/80/557674280.db2.gz AOPUJNRBUJTXRZ-UHFFFAOYSA-N 1 2 431.583 4.435 40 0 IIABLO S=C(NCc1ccccc1C[NH+]1CCOCC1)Nc1ccc(OC2CCCC2)cc1 ZINC000225778761 557776818 /nfs/dbraw/zinc/77/68/18/557776818.db2.gz LSYKDRIFAPVGFH-UHFFFAOYSA-N 1 2 425.598 4.327 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1cccnc1 ZINC000257200576 568665421 /nfs/dbraw/zinc/66/54/21/568665421.db2.gz ADVXQQCALODJAW-FQEVSTJZSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1cccnc1 ZINC000257200576 568665424 /nfs/dbraw/zinc/66/54/24/568665424.db2.gz ADVXQQCALODJAW-FQEVSTJZSA-N 1 2 438.959 4.152 40 0 IIABLO COc1ccc(CC[N@@H+]2CCO[C@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cc1 ZINC000257202300 568666058 /nfs/dbraw/zinc/66/60/58/568666058.db2.gz ALESNWSNGRFGSI-DEOSSOPVSA-N 1 2 441.959 4.309 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@@H+]1CCO[C@H](c3cccc(Nc4cccc(C)n4)n3)C1)CO2 ZINC000257254925 568690624 /nfs/dbraw/zinc/69/06/24/568690624.db2.gz KFGVVTJCPGIASW-DEOSSOPVSA-N 1 2 444.535 4.387 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@H+]1CCO[C@H](c3cccc(Nc4cccc(C)n4)n3)C1)CO2 ZINC000257254925 568690625 /nfs/dbraw/zinc/69/06/25/568690625.db2.gz KFGVVTJCPGIASW-DEOSSOPVSA-N 1 2 444.535 4.387 40 0 IIABLO COc1cccc2cc(CNc3cc(-c4c[nH]nc4[C@H]4CCN(C(C)=O)C4)cc[nH+]3)oc21 ZINC000257264138 568695036 /nfs/dbraw/zinc/69/50/36/568695036.db2.gz LTBWCROSZGSIRH-SFHVURJKSA-N 1 2 431.496 4.174 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccc(F)cc3)CCO2)cc1CCOc1ccccc1Cl ZINC000257266825 568696076 /nfs/dbraw/zinc/69/60/76/568696076.db2.gz MEROYACHJGNQTO-HSZRJFAPSA-N 1 2 429.923 4.408 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccc(F)cc3)CCO2)cc1CCOc1ccccc1Cl ZINC000257266825 568696079 /nfs/dbraw/zinc/69/60/79/568696079.db2.gz MEROYACHJGNQTO-HSZRJFAPSA-N 1 2 429.923 4.408 40 0 IIABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CCC[C@H]1c1ccnc(-c2ccccn2)n1 ZINC000257270757 568697900 /nfs/dbraw/zinc/69/79/00/568697900.db2.gz MVNXDFWQGXNARC-QHCPKHFHSA-N 1 2 426.524 4.341 40 0 IIABLO COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5[nH+]ccn5c4)C3)CCCCC2)cc1 ZINC000257291397 568707281 /nfs/dbraw/zinc/70/72/81/568707281.db2.gz QGTUPSICNIKXNE-QFIPXVFZSA-N 1 2 447.579 4.263 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3cccnc3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257300434 568711434 /nfs/dbraw/zinc/71/14/34/568711434.db2.gz RUFLZEFUUPJEDQ-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3cccnc3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257300434 568711435 /nfs/dbraw/zinc/71/14/35/568711435.db2.gz RUFLZEFUUPJEDQ-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO C[C@]1(O)CC[N@H+](CC(=O)Nc2ccc3c(c2)CCCC3)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257301504 568711972 /nfs/dbraw/zinc/71/19/72/568711972.db2.gz RYTOFDUPLLPVGQ-UPVQGACJSA-N 1 2 428.960 4.062 40 0 IIABLO C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc3c(c2)CCCC3)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257301504 568711975 /nfs/dbraw/zinc/71/19/75/568711975.db2.gz RYTOFDUPLLPVGQ-UPVQGACJSA-N 1 2 428.960 4.062 40 0 IIABLO Cc1nnc(Nc2cccc([C@@H]3C[N@H+](Cc4ccc5c(c4)CC(C)(C)O5)CCO3)n2)s1 ZINC000257304272 568713330 /nfs/dbraw/zinc/71/33/30/568713330.db2.gz SKVVNWWTKHGAAD-FQEVSTJZSA-N 1 2 437.569 4.272 40 0 IIABLO Cc1nnc(Nc2cccc([C@@H]3C[N@@H+](Cc4ccc5c(c4)CC(C)(C)O5)CCO3)n2)s1 ZINC000257304272 568713331 /nfs/dbraw/zinc/71/33/31/568713331.db2.gz SKVVNWWTKHGAAD-FQEVSTJZSA-N 1 2 437.569 4.272 40 0 IIABLO Cc1c(F)cccc1NC(=O)C[N@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257308326 568714648 /nfs/dbraw/zinc/71/46/48/568714648.db2.gz TWHZTWSSFUGTKF-LADGPHEKSA-N 1 2 432.511 4.142 40 0 IIABLO Cc1c(F)cccc1NC(=O)C[N@@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257308326 568714651 /nfs/dbraw/zinc/71/46/51/568714651.db2.gz TWHZTWSSFUGTKF-LADGPHEKSA-N 1 2 432.511 4.142 40 0 IIABLO COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OCc3c(C)noc3C)c2)CC[N@@H+]1C ZINC000257312788 568716889 /nfs/dbraw/zinc/71/68/89/568716889.db2.gz UPMDPTBAXOHOGQ-QHCPKHFHSA-N 1 2 435.524 4.008 40 0 IIABLO COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OCc3c(C)noc3C)c2)CC[N@H+]1C ZINC000257312788 568716890 /nfs/dbraw/zinc/71/68/90/568716890.db2.gz UPMDPTBAXOHOGQ-QHCPKHFHSA-N 1 2 435.524 4.008 40 0 IIABLO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCO[C@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1 ZINC000257336329 568727077 /nfs/dbraw/zinc/72/70/77/568727077.db2.gz YNYYMJRGPDGLAD-NRFANRHFSA-N 1 2 443.979 4.279 40 0 IIABLO CC(C)(C)c1n[nH]cc1C[N@H+]1CCO[C@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1 ZINC000257336329 568727080 /nfs/dbraw/zinc/72/70/80/568727080.db2.gz YNYYMJRGPDGLAD-NRFANRHFSA-N 1 2 443.979 4.279 40 0 IIABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cccc(Cl)c1 ZINC000261366275 568733805 /nfs/dbraw/zinc/73/38/05/568733805.db2.gz YMACWXRSUXIYLB-FQEVSTJZSA-O 1 2 427.937 4.206 40 0 IIABLO c1ccc(C[N@H+]2[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)OC[C@@H]32)cc1 ZINC000044962934 568755309 /nfs/dbraw/zinc/75/53/09/568755309.db2.gz FUFUWIXEZSOGPO-GGSNJDJHSA-N 1 2 429.516 4.468 40 0 in-vitro IIABLO c1ccc(C[N@@H+]2[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)OC[C@@H]32)cc1 ZINC000044962934 568755312 /nfs/dbraw/zinc/75/53/12/568755312.db2.gz FUFUWIXEZSOGPO-GGSNJDJHSA-N 1 2 429.516 4.468 40 0 in-vitro IIABLO CCc1ccc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000095863087 568792161 /nfs/dbraw/zinc/79/21/61/568792161.db2.gz ALFVVFKLZQDENL-AREMUKBSSA-N 1 2 430.592 4.396 40 0 IIABLO FC(F)(F)Oc1cccc(-c2cc(NC[C@@H]3CCCO3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000329019787 568809523 /nfs/dbraw/zinc/80/95/23/568809523.db2.gz NXUKGWZOERSBDW-SFHVURJKSA-N 1 2 436.478 4.222 40 0 IIABLO FC(F)(F)Oc1cccc(-c2cc(NCc3ccccn3)nc(NC3CCCC3)[nH+]2)c1 ZINC000329034870 568809891 /nfs/dbraw/zinc/80/98/91/568809891.db2.gz RBQLPHDPCGMDJM-UHFFFAOYSA-N 1 2 429.446 4.248 40 0 IIABLO COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSC1=[NH+][C@@H]2C=CC=C[C@H]2N1 ZINC000008781256 569151524 /nfs/dbraw/zinc/15/15/24/569151524.db2.gz OQLDQWYNVUEHJE-KXWSDFAKSA-N 1 2 449.605 4.071 40 0 IIABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000253499988 569208656 /nfs/dbraw/zinc/20/86/56/569208656.db2.gz HRASPKUOFAMJDC-KSFYIVLOSA-N 1 2 436.560 4.262 40 0 IIABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000253499988 569208658 /nfs/dbraw/zinc/20/86/58/569208658.db2.gz HRASPKUOFAMJDC-KSFYIVLOSA-N 1 2 436.560 4.262 40 0 IIABLO Cc1cc2[nH+]c(CC(=O)N3CC[C@H](c4cc(COc5ccccc5F)n[nH]4)C3)[nH]c2c(C)c1 ZINC000019704624 569233452 /nfs/dbraw/zinc/23/34/52/569233452.db2.gz IHCNPDRVJLCNQK-KRWDZBQOSA-N 1 2 447.514 4.180 40 0 IIABLO c1ccc(C[NH+]2[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)OC[C@@H]32)cc1 ZINC000077272725 569293174 /nfs/dbraw/zinc/29/31/74/569293174.db2.gz FUFUWIXEZSOGPO-UIQLYKSZSA-N 1 2 429.516 4.468 40 0 in-vitro IIABLO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000009953328 569298736 /nfs/dbraw/zinc/29/87/36/569298736.db2.gz KWVQAKUXHIUMNS-VMNRDUPSSA-N 1 2 447.624 4.451 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Cl)c1Cl ZINC000261362715 569315633 /nfs/dbraw/zinc/31/56/33/569315633.db2.gz DVVFCJCPTCTSCK-LJQANCHMSA-O 1 2 448.355 4.469 40 0 IIABLO CC(C)[C@@H](CO)Nc1nc(NCc2cccc(Br)c2)cc(-c2ccccc2)[nH+]1 ZINC000329007194 569583267 /nfs/dbraw/zinc/58/32/67/569583267.db2.gz LINICIRTSVEPIU-HXUWFJFHSA-N 1 2 441.373 4.947 40 0 IIABLO CC(C)(C)C(=O)N[C@H]1C[C@@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)C1(C)C ZINC000067890167 291378520 /nfs/dbraw/zinc/37/85/20/291378520.db2.gz LRIPRECIBRARGO-XXBNENTESA-N 1 2 438.616 4.116 40 0 biogenic,in-vitro IIABLO CC(=O)N1CCN(c2ccc([NH2+]Cc3cc4cc(C(C)(C)C)ccc4[nH]c3=O)cc2)CC1 ZINC000013563001 132349892 /nfs/dbraw/zinc/34/98/92/132349892.db2.gz YLCLSBODNXERKB-UHFFFAOYSA-N 1 2 432.568 4.106 40 0 IIABLO COCCOc1cccc(C[N@@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 ZINC000012230337 524054095 /nfs/dbraw/zinc/05/40/95/524054095.db2.gz CXKDKMAUHWUWNL-IBGZPJMESA-N 1 2 434.462 4.419 40 0 IIABLO COCCOc1cccc(C[N@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 ZINC000012230337 524054098 /nfs/dbraw/zinc/05/40/98/524054098.db2.gz CXKDKMAUHWUWNL-IBGZPJMESA-N 1 2 434.462 4.419 40 0 IIABLO Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]c(Nc4ccccc4)n4ccsc34)C2)c(=O)n1C ZINC000019131606 526104572 /nfs/dbraw/zinc/10/45/72/526104572.db2.gz AGZYIZKSRSXVCJ-KRWDZBQOSA-N 1 2 447.564 4.166 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@H+](CC(=O)N4CCCC[C@@H]4C)C3)c(=O)c2c1C ZINC000012184122 526888322 /nfs/dbraw/zinc/88/83/22/526888322.db2.gz BFECAFCITBSWLX-QFBILLFUSA-N 1 2 444.645 4.236 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@@H+](CC(=O)N4CCCC[C@@H]4C)C3)c(=O)c2c1C ZINC000012184122 526888326 /nfs/dbraw/zinc/88/83/26/526888326.db2.gz BFECAFCITBSWLX-QFBILLFUSA-N 1 2 444.645 4.236 40 0 IIABLO CC(C)[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013504560 535170499 /nfs/dbraw/zinc/17/04/99/535170499.db2.gz MDFWRGGXJNJLTJ-OAQYLSRUSA-N 1 2 444.505 4.260 40 0 IIABLO Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000034910261 555560616 /nfs/dbraw/zinc/56/06/16/555560616.db2.gz POJGMPRXMPWLSJ-FYJGNVAPSA-N 1 2 432.480 4.255 40 0 IIABLO O=C(C(c1ccccc1)c1ccccc1)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257231841 556709293 /nfs/dbraw/zinc/70/92/93/556709293.db2.gz GIJHPEXURFXVLE-JOCHJYFZSA-N 1 2 425.532 4.184 40 0 IIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C(C)(C)CC)C3CCCC3)cc2c1 ZINC000000927937 556753863 /nfs/dbraw/zinc/75/38/63/556753863.db2.gz STEGVUGONCNVMJ-UHFFFAOYSA-N 1 2 438.576 4.003 40 0 IIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C(C)(C)CC)C3CCCC3)cc2c1 ZINC000000927937 556753865 /nfs/dbraw/zinc/75/38/65/556753865.db2.gz STEGVUGONCNVMJ-UHFFFAOYSA-N 1 2 438.576 4.003 40 0 IIABLO CCC(C)(C)n1nnnc1[C@H](c1cccs1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000001346111 556779593 /nfs/dbraw/zinc/77/95/93/556779593.db2.gz WLYLGRQYUWGSNN-FQEVSTJZSA-N 1 2 445.036 4.440 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc(C2CCN(C(=O)CCN(C)c3ccccc3F)CC2)n1 ZINC000019692123 556848163 /nfs/dbraw/zinc/84/81/63/556848163.db2.gz FQXHNKQHSZNCNV-UHFFFAOYSA-N 1 2 447.558 4.406 40 0 IIABLO COc1ccc(CCC(=O)N2CCC(c3cc(-c4ccc(N)[nH+]c4)cc(C)n3)CC2)cc1 ZINC000019692159 556848467 /nfs/dbraw/zinc/84/84/67/556848467.db2.gz MUCYGMLICRHMMY-UHFFFAOYSA-N 1 2 430.552 4.382 40 0 IIABLO CC(C)OCCCNc1nc(-c2ccccn2)nc2c1CC[N@H+](Cc1ccc(F)cc1)C2 ZINC000072337492 556910233 /nfs/dbraw/zinc/91/02/33/556910233.db2.gz ZRYDMAFACFECLX-UHFFFAOYSA-N 1 2 435.547 4.463 40 0 IIABLO CC(C)OCCCNc1nc(-c2ccccn2)nc2c1CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000072337492 556910236 /nfs/dbraw/zinc/91/02/36/556910236.db2.gz ZRYDMAFACFECLX-UHFFFAOYSA-N 1 2 435.547 4.463 40 0 IIABLO COc1ccccc1S(=O)(=O)N1CCC[C@H](c2ccc(Nc3cccc(C)[nH+]3)cn2)C1 ZINC000072353469 556926791 /nfs/dbraw/zinc/92/67/91/556926791.db2.gz IJPWGMVOSJXIDC-SFHVURJKSA-N 1 2 438.553 4.106 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2cn(C)c3cc(OC)ccc23)CCO1 ZINC000072370213 556933973 /nfs/dbraw/zinc/93/39/73/556933973.db2.gz SFIBVNMENRWJIT-NRFANRHFSA-N 1 2 449.576 4.335 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2cn(C)c3cc(OC)ccc23)CCO1 ZINC000072370213 556933975 /nfs/dbraw/zinc/93/39/75/556933975.db2.gz SFIBVNMENRWJIT-NRFANRHFSA-N 1 2 449.576 4.335 40 0 IIABLO Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCC[N@@H+]2CC(=O)Nc2nccs2)n1 ZINC000072376871 556955510 /nfs/dbraw/zinc/95/55/10/556955510.db2.gz ZEPAYWDDSNBGFE-INIZCTEOSA-N 1 2 428.949 4.001 40 0 IIABLO Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCC[N@H+]2CC(=O)Nc2nccs2)n1 ZINC000072376871 556955514 /nfs/dbraw/zinc/95/55/14/556955514.db2.gz ZEPAYWDDSNBGFE-INIZCTEOSA-N 1 2 428.949 4.001 40 0 IIABLO CC(C)(C)OC(=O)N1CCN(c2[nH+]cccc2[C@H]2CCCN2C(=O)c2ccccc2)CC1 ZINC000072216470 557342882 /nfs/dbraw/zinc/34/28/82/557342882.db2.gz QRYJWBLTSBUZGQ-OAQYLSRUSA-N 1 2 436.556 4.116 40 0 IIABLO COc1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc1 ZINC000027825096 557588021 /nfs/dbraw/zinc/58/80/21/557588021.db2.gz NLMCXSHTDFCHFB-QFIPXVFZSA-O 1 2 429.525 4.410 40 0 IIABLO COC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CC[N@H+](C)C2 ZINC000225073828 557685456 /nfs/dbraw/zinc/68/54/56/557685456.db2.gz ZEDQBZRPRGLCRQ-UHFFFAOYSA-N 1 2 443.750 4.191 40 0 IIABLO COC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CC[N@@H+](C)C2 ZINC000225073828 557685457 /nfs/dbraw/zinc/68/54/57/557685457.db2.gz ZEDQBZRPRGLCRQ-UHFFFAOYSA-N 1 2 443.750 4.191 40 0 IIABLO O=C(NC1CCCCC1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000015707307 560096766 /nfs/dbraw/zinc/09/67/66/560096766.db2.gz STCZGTJDNYXCIH-SFHVURJKSA-N 1 2 444.898 4.394 40 0 biogenic,in-vitro IIABLO O=C(NC1CCCCC1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000015707307 560096767 /nfs/dbraw/zinc/09/67/67/560096767.db2.gz STCZGTJDNYXCIH-SFHVURJKSA-N 1 2 444.898 4.394 40 0 biogenic,in-vitro IIABLO C[C@]1(O)CC[N@H+](CC(=O)Nc2ccccc2C(F)(F)F)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257224031 568676078 /nfs/dbraw/zinc/67/60/78/568676078.db2.gz FAAFBHJLSKDJQK-ICSRJNTNSA-N 1 2 442.865 4.202 40 0 IIABLO C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccccc2C(F)(F)F)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257224031 568676082 /nfs/dbraw/zinc/67/60/82/568676082.db2.gz FAAFBHJLSKDJQK-ICSRJNTNSA-N 1 2 442.865 4.202 40 0 IIABLO CNC(=O)[C@]1(c2cccc(C)n2)CCC[N@@H+]1Cc1ccccc1OCc1cccc(F)c1 ZINC000257226583 568677399 /nfs/dbraw/zinc/67/73/99/568677399.db2.gz FLGLRHLTVUWTSZ-AREMUKBSSA-N 1 2 433.527 4.345 40 0 IIABLO CNC(=O)[C@]1(c2cccc(C)n2)CCC[N@H+]1Cc1ccccc1OCc1cccc(F)c1 ZINC000257226583 568677400 /nfs/dbraw/zinc/67/74/00/568677400.db2.gz FLGLRHLTVUWTSZ-AREMUKBSSA-N 1 2 433.527 4.345 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257235201 568681600 /nfs/dbraw/zinc/68/16/00/568681600.db2.gz GWWLFPHHLNSKGD-DEOSSOPVSA-N 1 2 449.574 4.281 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257235201 568681602 /nfs/dbraw/zinc/68/16/02/568681602.db2.gz GWWLFPHHLNSKGD-DEOSSOPVSA-N 1 2 449.574 4.281 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1)Cc1ccccc1F ZINC000257235490 568681890 /nfs/dbraw/zinc/68/18/90/568681890.db2.gz GYBXGQSKECPAAT-FQEVSTJZSA-N 1 2 439.506 4.382 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1)Cc1ccccc1F ZINC000257235490 568681892 /nfs/dbraw/zinc/68/18/92/568681892.db2.gz GYBXGQSKECPAAT-FQEVSTJZSA-N 1 2 439.506 4.382 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccccn3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257244365 568685815 /nfs/dbraw/zinc/68/58/15/568685815.db2.gz IKZILKNLBHFUOJ-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccccn3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257244365 568685817 /nfs/dbraw/zinc/68/58/17/568685817.db2.gz IKZILKNLBHFUOJ-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cc1[nH]ncc1C[NH+]1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257251098 568689103 /nfs/dbraw/zinc/68/91/03/568689103.db2.gz JPJCPVOMQXVRBI-UHFFFAOYSA-N 1 2 446.595 4.428 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@@H+]1CCO[C@@H](c3cccc(Nc4cccc(C)n4)n3)C1)CO2 ZINC000257254926 568690640 /nfs/dbraw/zinc/69/06/40/568690640.db2.gz KFGVVTJCPGIASW-XMMPIXPASA-N 1 2 444.535 4.387 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@H+]1CCO[C@@H](c3cccc(Nc4cccc(C)n4)n3)C1)CO2 ZINC000257254926 568690641 /nfs/dbraw/zinc/69/06/41/568690641.db2.gz KFGVVTJCPGIASW-XMMPIXPASA-N 1 2 444.535 4.387 40 0 IIABLO CCn1ncc(C[N@@H+]2CCO[C@@H](c3cc(CCOc4ccc(C(C)C)cc4)n[nH]3)C2)c1C ZINC000257272173 568698401 /nfs/dbraw/zinc/69/84/01/568698401.db2.gz NBHSPVGLJZSKIR-RUZDIDTESA-N 1 2 437.588 4.253 40 0 IIABLO CCn1ncc(C[N@H+]2CCO[C@@H](c3cc(CCOc4ccc(C(C)C)cc4)n[nH]3)C2)c1C ZINC000257272173 568698403 /nfs/dbraw/zinc/69/84/03/568698403.db2.gz NBHSPVGLJZSKIR-RUZDIDTESA-N 1 2 437.588 4.253 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@H](c3cccc(Nc4cnccn4)n3)C2)c2ccc(F)cc21 ZINC000257274805 568699662 /nfs/dbraw/zinc/69/96/62/568699662.db2.gz NMSHLQUNHJGTHL-QFIPXVFZSA-N 1 2 432.503 4.302 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@H](c3cccc(Nc4cnccn4)n3)C2)c2ccc(F)cc21 ZINC000257274805 568699663 /nfs/dbraw/zinc/69/96/63/568699663.db2.gz NMSHLQUNHJGTHL-QFIPXVFZSA-N 1 2 432.503 4.302 40 0 IIABLO CCOc1ccc(CCCC(=O)N2CC[C@@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1C ZINC000257304021 568713076 /nfs/dbraw/zinc/71/30/76/568713076.db2.gz SJSWBXABTDYWCY-OAQYLSRUSA-N 1 2 445.567 4.167 40 0 IIABLO CC(C)n1c(CN2CCO[C@H](c3ccc(-c4ccc(N)[nH+]c4)cn3)C2)nc2ccccc21 ZINC000257314142 568717349 /nfs/dbraw/zinc/71/73/49/568717349.db2.gz UVMRBQBJAYERNM-QHCPKHFHSA-N 1 2 428.540 4.230 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3C[N@H+](Cc4cn(C)c5ccccc45)CCO3)n2)s1 ZINC000257323187 568721244 /nfs/dbraw/zinc/72/12/44/568721244.db2.gz WJBOVKWIDTXKDW-HXUWFJFHSA-N 1 2 434.569 4.304 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3C[N@@H+](Cc4cn(C)c5ccccc45)CCO3)n2)s1 ZINC000257323187 568721245 /nfs/dbraw/zinc/72/12/45/568721245.db2.gz WJBOVKWIDTXKDW-HXUWFJFHSA-N 1 2 434.569 4.304 40 0 IIABLO COc1ccc(-c2cccc3nc([C@H]4C[N@H+](Cc5cnn(C(C)C)c5)CCN4C)cn32)cc1 ZINC000306126694 568764445 /nfs/dbraw/zinc/76/44/45/568764445.db2.gz FCKMNXJVEZBSOY-RUZDIDTESA-N 1 2 444.583 4.276 40 0 IIABLO COc1ccc(-c2cccc3nc([C@H]4C[N@@H+](Cc5cnn(C(C)C)c5)CCN4C)cn32)cc1 ZINC000306126694 568764447 /nfs/dbraw/zinc/76/44/47/568764447.db2.gz FCKMNXJVEZBSOY-RUZDIDTESA-N 1 2 444.583 4.276 40 0 IIABLO Cc1ccc(C[N@H+]2Cc3c(nc(C)n3C(C)C)C3(CCN(C(=O)N(C)C)CC3)C2)s1 ZINC000306133626 568767948 /nfs/dbraw/zinc/76/79/48/568767948.db2.gz MRQRAWPPUMHECS-UHFFFAOYSA-N 1 2 429.634 4.173 40 0 IIABLO Cc1ccc(C[N@@H+]2Cc3c(nc(C)n3C(C)C)C3(CCN(C(=O)N(C)C)CC3)C2)s1 ZINC000306133626 568767949 /nfs/dbraw/zinc/76/79/49/568767949.db2.gz MRQRAWPPUMHECS-UHFFFAOYSA-N 1 2 429.634 4.173 40 0 IIABLO COc1ccc(C(=O)N2CC[C@]3(C2)CO[C@H](c2ccc(C(F)(F)F)cc2)C[N@@H+]3C)cc1 ZINC000306138936 568770898 /nfs/dbraw/zinc/77/08/98/568770898.db2.gz SLCOHUMBWUKHGT-UNMCSNQZSA-N 1 2 434.458 4.002 40 0 IIABLO COc1ccc(C(=O)N2CC[C@]3(C2)CO[C@H](c2ccc(C(F)(F)F)cc2)C[N@H+]3C)cc1 ZINC000306138936 568770901 /nfs/dbraw/zinc/77/09/01/568770901.db2.gz SLCOHUMBWUKHGT-UNMCSNQZSA-N 1 2 434.458 4.002 40 0 IIABLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(N3CCOCC3)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329005844 568809106 /nfs/dbraw/zinc/80/91/06/568809106.db2.gz KZJONTDYGNMJJP-QHCPKHFHSA-N 1 2 433.556 4.153 40 0 IIABLO CC[C@@H](C)Nc1nc(NCCc2ccccn2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329020341 568809501 /nfs/dbraw/zinc/80/95/01/568809501.db2.gz OBHQBWUBUHEPHF-OAHLLOKOSA-N 1 2 431.462 4.146 40 0 IIABLO FC(F)(F)Oc1cccc(-c2cc(NCc3cccnc3)nc(NC3CCCC3)[nH+]2)c1 ZINC000329067981 568810935 /nfs/dbraw/zinc/81/09/35/568810935.db2.gz YLNATVNLSQBWHS-UHFFFAOYSA-N 1 2 429.446 4.248 40 0 IIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccco4)n3)cn2)cc1 ZINC000049155214 291383223 /nfs/dbraw/zinc/38/32/23/291383223.db2.gz UHVTUXBULGHGNE-FQEVSTJZSA-N 1 2 445.479 4.323 40 0 biogenic,in-vitro IIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccco4)n3)cn2)cc1 ZINC000049155214 291383227 /nfs/dbraw/zinc/38/32/27/291383227.db2.gz UHVTUXBULGHGNE-FQEVSTJZSA-N 1 2 445.479 4.323 40 0 biogenic,in-vitro IIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000012717173 526234208 /nfs/dbraw/zinc/23/42/08/526234208.db2.gz GFAAQLFYJTXASE-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000012717173 526234214 /nfs/dbraw/zinc/23/42/14/526234214.db2.gz GFAAQLFYJTXASE-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@H+](CC(=O)N4CCCC[C@@H]4C)C3)c(=O)c2c1C ZINC000012184125 526888299 /nfs/dbraw/zinc/88/82/99/526888299.db2.gz BFECAFCITBSWLX-LPHOPBHVSA-N 1 2 444.645 4.236 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@@H+](CC(=O)N4CCCC[C@@H]4C)C3)c(=O)c2c1C ZINC000012184125 526888305 /nfs/dbraw/zinc/88/83/05/526888305.db2.gz BFECAFCITBSWLX-LPHOPBHVSA-N 1 2 444.645 4.236 40 0 IIABLO Cc1c(Cl)cccc1NC(=O)CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1C ZINC000000929954 555585309 /nfs/dbraw/zinc/58/53/09/555585309.db2.gz XVIZYNKOAUUIRB-UHFFFAOYSA-N 1 2 440.960 4.169 40 0 IIABLO CCOc1ccccc1NC(=O)COC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000408672317 556061115 /nfs/dbraw/zinc/06/11/15/556061115.db2.gz VQQSJHZXUZVLNP-UHFFFAOYSA-N 1 2 432.520 4.269 40 0 IIABLO Cc1ccc(CSC2=[NH+][C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1C ZINC000032508748 556540582 /nfs/dbraw/zinc/54/05/82/556540582.db2.gz XXIFANVJEVPLKB-VQTJNVASSA-N 1 2 435.014 4.227 40 0 IIABLO CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)Cn3cc[nH+]c3)cc2N1 ZINC000019083300 556697565 /nfs/dbraw/zinc/69/75/65/556697565.db2.gz DWYTZWBICYVIQK-IXDOHACOSA-N 1 2 438.498 4.167 40 0 IIABLO O=C(COc1ccccn1)N1CCC[C@@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019373377 556750427 /nfs/dbraw/zinc/75/04/27/556750427.db2.gz ZECLCQZMHUSYSI-QGZVFWFLSA-N 1 2 433.537 4.319 40 0 IIABLO COc1ccc(-c2csc(N(CCC[NH+]3CCOCC3)C(=O)c3ccccc3)n2)cc1 ZINC000000929201 556755041 /nfs/dbraw/zinc/75/50/41/556755041.db2.gz UCIJKKYMJBEMPM-UHFFFAOYSA-N 1 2 437.565 4.188 40 0 IIABLO CCC(=O)Nc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2C)cc1 ZINC000001346313 556779688 /nfs/dbraw/zinc/77/96/88/556779688.db2.gz TUZHUGKHOQDEAY-UHFFFAOYSA-N 1 2 446.536 4.203 40 0 IIABLO Cc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC[NH+]2CCOCC2)cc1 ZINC000001356230 556782581 /nfs/dbraw/zinc/78/25/81/556782581.db2.gz IDEQZGSAMFFIRJ-UHFFFAOYSA-N 1 2 444.988 4.232 40 0 IIABLO O=C(C[NH+]1CCC(n2cnc3cc(F)ccc32)CC1)Nc1ccccc1Br ZINC000001371016 556783869 /nfs/dbraw/zinc/78/38/69/556783869.db2.gz YKIAMGNYJDPUBY-UHFFFAOYSA-N 1 2 431.309 4.214 40 0 IIABLO CCOc1ncc(C2(O)CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c(OCC)n1 ZINC000019531723 556792351 /nfs/dbraw/zinc/79/23/51/556792351.db2.gz KNRDHDBCWHEHHR-UHFFFAOYSA-N 1 2 426.344 4.064 40 0 IIABLO COc1cc(C[N@@H+]2CCCC[C@H]2c2[nH]ncc2-c2onc(C)c2C)cc(OC)c1OC ZINC000019557920 556799865 /nfs/dbraw/zinc/79/98/65/556799865.db2.gz NSAJTMRGJLUTOE-SFHVURJKSA-N 1 2 426.517 4.435 40 0 IIABLO COc1cc(C[N@H+]2CCCC[C@H]2c2[nH]ncc2-c2onc(C)c2C)cc(OC)c1OC ZINC000019557920 556799868 /nfs/dbraw/zinc/79/98/68/556799868.db2.gz NSAJTMRGJLUTOE-SFHVURJKSA-N 1 2 426.517 4.435 40 0 IIABLO Cc1cc(CC(=O)N2CCC[C@H](c3cc(Oc4ccc(N(C)C)cc4)cc(C)[nH+]3)C2)on1 ZINC000019570169 556810163 /nfs/dbraw/zinc/81/01/63/556810163.db2.gz PGMWMHZCGHFZGU-IBGZPJMESA-N 1 2 434.540 4.493 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1C ZINC000006442262 556835646 /nfs/dbraw/zinc/83/56/46/556835646.db2.gz LLONASDDSJXJPK-QHCPKHFHSA-N 1 2 434.588 4.458 40 0 IIABLO C/C(=C\c1ccccc1)C[N@@H+]1CCO[C@@H](c2c3ccccc3sc2C(=O)NCCO)C1 ZINC000019696789 556853967 /nfs/dbraw/zinc/85/39/67/556853967.db2.gz DUUZVFFTDUQPTB-BKBDBRRMSA-N 1 2 436.577 4.100 40 0 IIABLO C/C(=C\c1ccccc1)C[N@H+]1CCO[C@@H](c2c3ccccc3sc2C(=O)NCCO)C1 ZINC000019696789 556853970 /nfs/dbraw/zinc/85/39/70/556853970.db2.gz DUUZVFFTDUQPTB-BKBDBRRMSA-N 1 2 436.577 4.100 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1CN(Cc2c(C)[nH+]c3cc(C)ccn32)CCO1 ZINC000019697609 556855034 /nfs/dbraw/zinc/85/50/34/556855034.db2.gz ITHTZDZCLMBSNV-LJQANCHMSA-N 1 2 434.565 4.099 40 0 IIABLO CC(=O)Nc1ccc(C[N@H+]2CCCC[C@@H]2c2nc(C)c3c(n2)N(CC(C)C)C(=O)CC3)cc1 ZINC000019740836 556881785 /nfs/dbraw/zinc/88/17/85/556881785.db2.gz NYAWGZFIUNHMCD-HSZRJFAPSA-N 1 2 449.599 4.406 40 0 IIABLO CC(=O)Nc1ccc(C[N@@H+]2CCCC[C@@H]2c2nc(C)c3c(n2)N(CC(C)C)C(=O)CC3)cc1 ZINC000019740836 556881790 /nfs/dbraw/zinc/88/17/90/556881790.db2.gz NYAWGZFIUNHMCD-HSZRJFAPSA-N 1 2 449.599 4.406 40 0 IIABLO Cc1[nH+]c2ccccn2c1CN1CCCC[C@@H]1c1nc(C)c2c(n1)N(CC(C)C)C(=O)CC2 ZINC000019741199 556882702 /nfs/dbraw/zinc/88/27/02/556882702.db2.gz NWAJYAJVEDGHQA-OAQYLSRUSA-N 1 2 446.599 4.404 40 0 IIABLO COc1ccccc1S(=O)(=O)N1CCC[C@H](c2ccc(Nc3[nH+]cccc3C)cn2)C1 ZINC000072353471 556926829 /nfs/dbraw/zinc/92/68/29/556926829.db2.gz MARWGBIAJPRBSY-SFHVURJKSA-N 1 2 438.553 4.106 40 0 IIABLO Cc1ccc2[nH]nc(C(=O)N3CCC[C@@H](c4cc(-c5ccc(N)[nH+]c5)cc(C)n4)C3)c2c1 ZINC000072353791 556928305 /nfs/dbraw/zinc/92/83/05/556928305.db2.gz IDYKAXPELXIXHI-GOSISDBHSA-N 1 2 426.524 4.239 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCN(C(=O)CCc3c[nH]c4ccccc34)C2)n1 ZINC000072374699 556948886 /nfs/dbraw/zinc/94/88/86/556948886.db2.gz CVJIWBGWKBZFLW-HXUWFJFHSA-N 1 2 425.536 4.464 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3CCC[N@H+](CC(=O)Nc4ccccc4F)C3)n2)s1 ZINC000072375962 556953578 /nfs/dbraw/zinc/95/35/78/556953578.db2.gz BZWNFIUACXDBQE-HNNXBMFYSA-N 1 2 440.548 4.196 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3CCC[N@@H+](CC(=O)Nc4ccccc4F)C3)n2)s1 ZINC000072375962 556953581 /nfs/dbraw/zinc/95/35/81/556953581.db2.gz BZWNFIUACXDBQE-HNNXBMFYSA-N 1 2 440.548 4.196 40 0 IIABLO CCOC(=O)C1(Cc2cc(-c3cccc(C)c3)no2)CC[NH+](Cc2cncn2CC)CC1 ZINC000072393969 556965379 /nfs/dbraw/zinc/96/53/79/556965379.db2.gz SUIZZSKJTJJMEE-UHFFFAOYSA-N 1 2 436.556 4.254 40 0 IIABLO CCOC(=O)C1(Cc2cc(-c3cccc(C)c3)no2)CCN(Cc2c[nH+]cn2CC)CC1 ZINC000072393969 556965382 /nfs/dbraw/zinc/96/53/82/556965382.db2.gz SUIZZSKJTJJMEE-UHFFFAOYSA-N 1 2 436.556 4.254 40 0 IIABLO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1O ZINC000409221086 557016510 /nfs/dbraw/zinc/01/65/10/557016510.db2.gz KRJLTJSYAQGUGJ-UHFFFAOYSA-N 1 2 435.387 4.047 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000000889678 557116578 /nfs/dbraw/zinc/11/65/78/557116578.db2.gz GFAAQLFYJTXASE-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000000889678 557116583 /nfs/dbraw/zinc/11/65/83/557116583.db2.gz GFAAQLFYJTXASE-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO COc1ccccc1[C@H]1C[N@H+](Cc2ccccc2OCc2ccccn2)CCN1C(C)=O ZINC000585261927 557197724 /nfs/dbraw/zinc/19/77/24/557197724.db2.gz WAKAVYCFMSUIEQ-XMMPIXPASA-N 1 2 431.536 4.075 40 0 IIABLO COc1ccccc1[C@H]1C[N@@H+](Cc2ccccc2OCc2ccccn2)CCN1C(C)=O ZINC000585261927 557197729 /nfs/dbraw/zinc/19/77/29/557197729.db2.gz WAKAVYCFMSUIEQ-XMMPIXPASA-N 1 2 431.536 4.075 40 0 IIABLO CCC[C@H](c1nnnn1Cc1ccc(OC)cc1)[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000057670986 557256961 /nfs/dbraw/zinc/25/69/61/557256961.db2.gz PLHSUVDDOICXIP-HSZRJFAPSA-N 1 2 434.588 4.010 40 0 IIABLO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019220814 557498075 /nfs/dbraw/zinc/49/80/75/557498075.db2.gz CBJHLJRYTSEVFE-XMMPIXPASA-N 1 2 440.551 4.086 40 0 IIABLO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019220814 557498080 /nfs/dbraw/zinc/49/80/80/557498080.db2.gz CBJHLJRYTSEVFE-XMMPIXPASA-N 1 2 440.551 4.086 40 0 IIABLO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000020113480 557515503 /nfs/dbraw/zinc/51/55/03/557515503.db2.gz SOVVOZGIBCKCDI-VDGJRLBASA-N 1 2 431.617 4.232 40 0 IIABLO Cc1cc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)ccc1Br ZINC000225777939 557776462 /nfs/dbraw/zinc/77/64/62/557776462.db2.gz GIGASMYRLYCGML-UHFFFAOYSA-N 1 2 434.403 4.076 40 0 IIABLO O[C@@H]1C[C@@H](c2nc(Cc3ccc(F)cc3Cl)no2)[N@H+](Cc2c[nH]c3ccccc23)C1 ZINC000015675112 560095023 /nfs/dbraw/zinc/09/50/23/560095023.db2.gz CNNBUXXRFMCVEX-UZLBHIALSA-N 1 2 426.879 4.242 40 0 biogenic,in-vitro IIABLO O[C@@H]1C[C@@H](c2nc(Cc3ccc(F)cc3Cl)no2)[N@@H+](Cc2c[nH]c3ccccc23)C1 ZINC000015675112 560095025 /nfs/dbraw/zinc/09/50/25/560095025.db2.gz CNNBUXXRFMCVEX-UZLBHIALSA-N 1 2 426.879 4.242 40 0 biogenic,in-vitro IIABLO CCc1nnc(Nc2cc(C)[nH+]c([C@@H]3CN(C(=O)CC4CCCCC4)CCO3)c2)s1 ZINC000257216332 568672670 /nfs/dbraw/zinc/67/26/70/568672670.db2.gz CUCAMGCPHDLFQP-IBGZPJMESA-N 1 2 429.590 4.418 40 0 IIABLO COc1cc2c(cc1CNc1cc(-c3c[nH]nc3[C@H]3CCN(C(C)=O)C3)cc[nH+]1)CCCC2 ZINC000257223414 568675624 /nfs/dbraw/zinc/67/56/24/568675624.db2.gz DXGUQDZCJDALEG-NRFANRHFSA-N 1 2 445.567 4.307 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@@H+]1CCO[C@H](c3cccc(Nc4ccc(F)cn4)n3)C1)CO2 ZINC000257225115 568676574 /nfs/dbraw/zinc/67/65/74/568676574.db2.gz FEWCXJYSXRYUIU-QHCPKHFHSA-N 1 2 448.498 4.217 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@H+]1CCO[C@H](c3cccc(Nc4ccc(F)cn4)n3)C1)CO2 ZINC000257225115 568676575 /nfs/dbraw/zinc/67/65/75/568676575.db2.gz FEWCXJYSXRYUIU-QHCPKHFHSA-N 1 2 448.498 4.217 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@H](c3cc(CCOc4ccc(C(C)C)cc4)n[nH]3)C2)c(C)n1 ZINC000257230668 568679407 /nfs/dbraw/zinc/67/94/07/568679407.db2.gz GDINNBRKSLSSRQ-VWLOTQADSA-N 1 2 437.588 4.253 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@H](c3cc(CCOc4ccc(C(C)C)cc4)n[nH]3)C2)c(C)n1 ZINC000257230668 568679411 /nfs/dbraw/zinc/67/94/11/568679411.db2.gz GDINNBRKSLSSRQ-VWLOTQADSA-N 1 2 437.588 4.253 40 0 IIABLO Cc1nc2cc([C@@H]3CCCC[N@@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257296700 568709772 /nfs/dbraw/zinc/70/97/72/568709772.db2.gz RDZXVRHVVFVULI-DEOSSOPVSA-N 1 2 449.574 4.424 40 0 IIABLO Cc1nc2cc([C@@H]3CCCC[N@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257296700 568709773 /nfs/dbraw/zinc/70/97/73/568709773.db2.gz RDZXVRHVVFVULI-DEOSSOPVSA-N 1 2 449.574 4.424 40 0 IIABLO COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)Cn4c(C)[nH+]c5ccccc54)C3)o2)cc1 ZINC000257304901 568713583 /nfs/dbraw/zinc/71/35/83/568713583.db2.gz SNOPHGJPBJIOSQ-FQEVSTJZSA-N 1 2 444.535 4.338 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccc4ncccc4c3)CCO2)cc1CCOc1cccc(F)c1 ZINC000257319218 568719605 /nfs/dbraw/zinc/71/96/05/568719605.db2.gz VRIKHUINMFEBLW-AREMUKBSSA-N 1 2 446.526 4.302 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccc4ncccc4c3)CCO2)cc1CCOc1cccc(F)c1 ZINC000257319218 568719607 /nfs/dbraw/zinc/71/96/07/568719607.db2.gz VRIKHUINMFEBLW-AREMUKBSSA-N 1 2 446.526 4.302 40 0 IIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccccc1F ZINC000261366235 568733745 /nfs/dbraw/zinc/73/37/45/568733745.db2.gz YESCCPPVXAYNEI-NRFANRHFSA-O 1 2 425.509 4.081 40 0 IIABLO COc1ccc(C(=O)N2CC[C@]3(C2)CO[C@@H](c2ccc(C(F)(F)F)cc2)C[N@@H+]3C)cc1 ZINC000306138934 568771093 /nfs/dbraw/zinc/77/10/93/568771093.db2.gz SLCOHUMBWUKHGT-IRLDBZIGSA-N 1 2 434.458 4.002 40 0 IIABLO COc1ccc(C(=O)N2CC[C@]3(C2)CO[C@@H](c2ccc(C(F)(F)F)cc2)C[N@H+]3C)cc1 ZINC000306138934 568771094 /nfs/dbraw/zinc/77/10/94/568771094.db2.gz SLCOHUMBWUKHGT-IRLDBZIGSA-N 1 2 434.458 4.002 40 0 IIABLO CCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000095863088 568792105 /nfs/dbraw/zinc/79/21/05/568792105.db2.gz ALFVVFKLZQDENL-SANMLTNESA-N 1 2 430.592 4.396 40 0 IIABLO OCCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000328990971 568808666 /nfs/dbraw/zinc/80/86/66/568808666.db2.gz IRGWVALQQRUZBT-UHFFFAOYSA-N 1 2 438.837 4.077 40 0 IIABLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c(Br)c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000017703923 569210617 /nfs/dbraw/zinc/21/06/17/569210617.db2.gz UBIRBSHOBFFLDX-CQSZACIVSA-N 1 2 434.330 4.236 40 0 IIABLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c(Br)c3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000017703923 569210619 /nfs/dbraw/zinc/21/06/19/569210619.db2.gz UBIRBSHOBFFLDX-CQSZACIVSA-N 1 2 434.330 4.236 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2cn(C)c3ccc(F)cc23)CCO1 ZINC000019697586 569230033 /nfs/dbraw/zinc/23/00/33/569230033.db2.gz WROBWMWDZMOUFP-FQEVSTJZSA-N 1 2 437.540 4.465 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2cn(C)c3ccc(F)cc23)CCO1 ZINC000019697586 569230034 /nfs/dbraw/zinc/23/00/34/569230034.db2.gz WROBWMWDZMOUFP-FQEVSTJZSA-N 1 2 437.540 4.465 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc2ccccc2c1 ZINC000261366181 569315991 /nfs/dbraw/zinc/31/59/91/569315991.db2.gz XSSPIMBXOHOFCG-QHCPKHFHSA-O 1 2 429.525 4.315 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(Cl)cc1Cl ZINC000261366165 569315995 /nfs/dbraw/zinc/31/59/95/569315995.db2.gz XRXOFLQINPJOKJ-LJQANCHMSA-O 1 2 448.355 4.469 40 0 IIABLO Clc1ccc(Nc2nc(NCc3ccccc3)[nH+]c(N3CCOCC3)n2)cc1Cl ZINC000003162571 132262005 /nfs/dbraw/zinc/26/20/05/132262005.db2.gz ULFXKZOHMABGBU-UHFFFAOYSA-N 1 2 431.327 4.371 40 0 IIABLO COc1ccc(CN(CC[NH+]2CCOCC2)C(=O)c2ccccc2-c2ccccc2)cc1 ZINC000035315227 524011997 /nfs/dbraw/zinc/01/19/97/524011997.db2.gz CXWAFRNSXSDDEJ-UHFFFAOYSA-N 1 2 430.548 4.337 40 0 IIABLO COc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3c2C(=O)CCC3)cc1 ZINC000020503088 524720125 /nfs/dbraw/zinc/72/01/25/524720125.db2.gz AISANVGJYHUUGD-UHFFFAOYSA-N 1 2 443.551 4.070 40 0 IIABLO COc1ccc(S(=O)(=O)N2CCC[C@H](c3[nH+]c(C)n4c(C)c(C)sc34)C2)cc1C ZINC000012087572 556400522 /nfs/dbraw/zinc/40/05/22/556400522.db2.gz OKHPJVDNKLBZPG-KRWDZBQOSA-N 1 2 433.599 4.206 40 0 IIABLO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH+]3CCCCC3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000031860901 556527045 /nfs/dbraw/zinc/52/70/45/556527045.db2.gz QBHMXIRXGGQMKW-RKPBBICVSA-N 1 2 441.524 4.414 40 0 IIABLO O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257329759 556705649 /nfs/dbraw/zinc/70/56/49/556705649.db2.gz XLKHEBZRKQTXLX-OAQYLSRUSA-N 1 2 426.520 4.409 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 ZINC000257335808 556706313 /nfs/dbraw/zinc/70/63/13/556706313.db2.gz YLYURDHQCFKRQK-VWLOTQADSA-N 1 2 439.531 4.071 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 ZINC000257335808 556706314 /nfs/dbraw/zinc/70/63/14/556706314.db2.gz YLYURDHQCFKRQK-VWLOTQADSA-N 1 2 439.531 4.071 40 0 IIABLO CCC(CC)C(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C(CC)CC)CC4)CC1 ZINC000019500117 556772004 /nfs/dbraw/zinc/77/20/04/556772004.db2.gz GTIKMQZCYZEOAJ-UHFFFAOYSA-N 1 2 441.620 4.124 40 0 IIABLO CCC(CC)C(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C(CC)CC)CC4)CC1 ZINC000019500117 556772006 /nfs/dbraw/zinc/77/20/06/556772006.db2.gz GTIKMQZCYZEOAJ-UHFFFAOYSA-N 1 2 441.620 4.124 40 0 IIABLO Nc1nc2c(cc1C(=O)Nc1ccc(F)cc1)C[N@H+](Cc1ccc3ncccc3c1)CC2 ZINC000019701087 556861012 /nfs/dbraw/zinc/86/10/12/556861012.db2.gz IIRQAFMVHGZHSA-UHFFFAOYSA-N 1 2 427.483 4.162 40 0 IIABLO Nc1nc2c(cc1C(=O)Nc1ccc(F)cc1)C[N@@H+](Cc1ccc3ncccc3c1)CC2 ZINC000019701087 556861016 /nfs/dbraw/zinc/86/10/16/556861016.db2.gz IIRQAFMVHGZHSA-UHFFFAOYSA-N 1 2 427.483 4.162 40 0 IIABLO CCn1nc(C)c(C[N@@H+]2CCO[C@H](c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)c1C ZINC000019762385 556906924 /nfs/dbraw/zinc/90/69/24/556906924.db2.gz TTXIHWLKDLEKJI-VWLOTQADSA-N 1 2 449.599 4.027 40 0 IIABLO CCn1nc(C)c(C[N@H+]2CCO[C@H](c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)c1C ZINC000019762385 556906926 /nfs/dbraw/zinc/90/69/26/556906926.db2.gz TTXIHWLKDLEKJI-VWLOTQADSA-N 1 2 449.599 4.027 40 0 IIABLO C=C1[NH+]=C(SCC(=O)OCC)N[C@@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408991272 556911745 /nfs/dbraw/zinc/91/17/45/556911745.db2.gz QARRSUPAFVRBPG-INIZCTEOSA-N 1 2 431.341 4.127 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+]3Cc3ccc(F)cc3)nn2c1C ZINC000072351274 556921081 /nfs/dbraw/zinc/92/10/81/556921081.db2.gz OTMUFAIHMKLQCX-HSZRJFAPSA-N 1 2 437.563 4.281 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@H+]3Cc3ccc(F)cc3)nn2c1C ZINC000072351274 556921083 /nfs/dbraw/zinc/92/10/83/556921083.db2.gz OTMUFAIHMKLQCX-HSZRJFAPSA-N 1 2 437.563 4.281 40 0 IIABLO O=C(C[N@H+]1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1)Nc1nccs1 ZINC000072359424 556932556 /nfs/dbraw/zinc/93/25/56/556932556.db2.gz XFKXBWNEHXWGJP-HNNXBMFYSA-N 1 2 447.486 4.437 40 0 IIABLO O=C(C[N@@H+]1CCC[C@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1)Nc1nccs1 ZINC000072359424 556932559 /nfs/dbraw/zinc/93/25/59/556932559.db2.gz XFKXBWNEHXWGJP-HNNXBMFYSA-N 1 2 447.486 4.437 40 0 IIABLO Cc1ccc[nH+]c1Nc1ccc(C2CCN(C(=O)CCn3ncc4c3CCCC4)CC2)nc1 ZINC000072374307 556947685 /nfs/dbraw/zinc/94/76/85/556947685.db2.gz ALYRKVNNKROCAT-UHFFFAOYSA-N 1 2 444.583 4.400 40 0 IIABLO Cc1nc(NC(=O)C[N@@H+]2CCC[C@@H](c3cccc(Nc4ncccc4C)n3)C2)sc1C ZINC000072376017 556953816 /nfs/dbraw/zinc/95/38/16/556953816.db2.gz FGWJQXMRPGAOLZ-GOSISDBHSA-N 1 2 436.585 4.420 40 0 IIABLO Cc1nc(NC(=O)C[N@H+]2CCC[C@@H](c3cccc(Nc4ncccc4C)n3)C2)sc1C ZINC000072376017 556953818 /nfs/dbraw/zinc/95/38/18/556953818.db2.gz FGWJQXMRPGAOLZ-GOSISDBHSA-N 1 2 436.585 4.420 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2cn(C)c3cc(F)ccc23)CCO1 ZINC000072383129 556958721 /nfs/dbraw/zinc/95/87/21/556958721.db2.gz WVQUVKXPWATSLO-HXUWFJFHSA-N 1 2 437.540 4.465 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2cn(C)c3cc(F)ccc23)CCO1 ZINC000072383129 556958722 /nfs/dbraw/zinc/95/87/22/556958722.db2.gz WVQUVKXPWATSLO-HXUWFJFHSA-N 1 2 437.540 4.465 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000072383114 556958766 /nfs/dbraw/zinc/95/87/66/556958766.db2.gz NJPLIRIIJDSUGF-FQEVSTJZSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000072383114 556958769 /nfs/dbraw/zinc/95/87/69/556958769.db2.gz NJPLIRIIJDSUGF-FQEVSTJZSA-N 1 2 432.549 4.120 40 0 IIABLO Cc1cc(C)cc(C(=O)N2C[C@@H](c3cn(C(C)C)c[nH+]3)[C@@]3(C2)CCCN(CC2CC2)C3=O)c1 ZINC000585106621 557040440 /nfs/dbraw/zinc/04/04/40/557040440.db2.gz CYVHPSDPIIBAPC-HOFKKMOUSA-N 1 2 448.611 4.339 40 0 IIABLO O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000216361862 557144363 /nfs/dbraw/zinc/14/43/63/557144363.db2.gz KLDAWFADYWFIQW-UHFFFAOYSA-N 1 2 434.511 4.167 40 0 IIABLO CC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1 ZINC000015675820 560094803 /nfs/dbraw/zinc/09/48/03/560094803.db2.gz BVQKLWZAXOPGLM-NRFANRHFSA-N 1 2 442.479 4.302 40 0 biogenic,in-vitro IIABLO CC(=O)c1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1 ZINC000015675820 560094805 /nfs/dbraw/zinc/09/48/05/560094805.db2.gz BVQKLWZAXOPGLM-NRFANRHFSA-N 1 2 442.479 4.302 40 0 biogenic,in-vitro IIABLO Cc1cc(C)cc(C2(C(=O)N3CC[C@H](c4n[nH]cc4-c4cc[nH+]c(N)c4)C3)CCCC2)c1 ZINC000257200046 568665079 /nfs/dbraw/zinc/66/50/79/568665079.db2.gz ABUKNHDYAVVKMQ-FQEVSTJZSA-N 1 2 429.568 4.499 40 0 IIABLO CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(Cn5cc[nH+]c5)c4)OCC[C@@]31C2 ZINC000257219870 568674401 /nfs/dbraw/zinc/67/44/01/568674401.db2.gz DIOFCKKWEOCRMR-FKDXMPTGSA-N 1 2 437.584 4.349 40 0 IIABLO Cc1nc2cc([C@@H]3CCCC[N@@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257232152 568679865 /nfs/dbraw/zinc/67/98/65/568679865.db2.gz GJQBPQFOHVZDRA-DEOSSOPVSA-N 1 2 449.574 4.424 40 0 IIABLO Cc1nc2cc([C@@H]3CCCC[N@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257232152 568679869 /nfs/dbraw/zinc/67/98/69/568679869.db2.gz GJQBPQFOHVZDRA-DEOSSOPVSA-N 1 2 449.574 4.424 40 0 IIABLO Cc1nnc(Nc2cccc([C@@H]3C[N@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)n2)s1 ZINC000257251334 568688995 /nfs/dbraw/zinc/68/89/95/568688995.db2.gz JQIQUDWWMLYYRO-FQEVSTJZSA-N 1 2 438.532 4.189 40 0 IIABLO Cc1nnc(Nc2cccc([C@@H]3C[N@@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)n2)s1 ZINC000257251334 568688999 /nfs/dbraw/zinc/68/89/99/568688999.db2.gz JQIQUDWWMLYYRO-FQEVSTJZSA-N 1 2 438.532 4.189 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+]3Cc3cccc(F)c3)nn2c1C ZINC000257261033 568693466 /nfs/dbraw/zinc/69/34/66/568693466.db2.gz LFLUZFJHZIKROF-QHCPKHFHSA-N 1 2 437.563 4.281 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@H+]3Cc3cccc(F)c3)nn2c1C ZINC000257261033 568693467 /nfs/dbraw/zinc/69/34/67/568693467.db2.gz LFLUZFJHZIKROF-QHCPKHFHSA-N 1 2 437.563 4.281 40 0 IIABLO CN(C)c1cc([C@H]2CCCN2C(=O)C2(C)CCN(C(=O)CCc3ccccc3)CC2)cc[nH+]1 ZINC000257273609 568699203 /nfs/dbraw/zinc/69/92/03/568699203.db2.gz NHKGAUGQKSDGBR-HSZRJFAPSA-N 1 2 448.611 4.073 40 0 IIABLO COc1c(C)cccc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257285830 568704789 /nfs/dbraw/zinc/70/47/89/568704789.db2.gz PJBUKSSTHCNYFN-XMMPIXPASA-N 1 2 439.531 4.071 40 0 IIABLO COc1c(C)cccc1C[N@H+]1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257285830 568704790 /nfs/dbraw/zinc/70/47/90/568704790.db2.gz PJBUKSSTHCNYFN-XMMPIXPASA-N 1 2 439.531 4.071 40 0 IIABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 ZINC000257287201 568705374 /nfs/dbraw/zinc/70/53/74/568705374.db2.gz POXSXECURGTHJY-QFIPXVFZSA-N 1 2 430.474 4.307 40 0 IIABLO Cc1nn(C)cc1C[N@H+]1CCO[C@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 ZINC000257287201 568705375 /nfs/dbraw/zinc/70/53/75/568705375.db2.gz POXSXECURGTHJY-QFIPXVFZSA-N 1 2 430.474 4.307 40 0 IIABLO COc1ccc(OCCc2cc([C@H]3C[N@H+](Cc4cn(C)c5ccccc45)CCO3)n[nH]2)cc1 ZINC000257312746 568716878 /nfs/dbraw/zinc/71/68/78/568716878.db2.gz UPJFJMOTUFWCBR-AREMUKBSSA-N 1 2 446.551 4.105 40 0 IIABLO COc1ccc(OCCc2cc([C@H]3C[N@@H+](Cc4cn(C)c5ccccc45)CCO3)n[nH]2)cc1 ZINC000257312746 568716879 /nfs/dbraw/zinc/71/68/79/568716879.db2.gz UPJFJMOTUFWCBR-AREMUKBSSA-N 1 2 446.551 4.105 40 0 IIABLO COc1cc2c(cc1C[N@@H+]1CCO[C@@H](c3cccc(Nc4nnc(C)s4)n3)C1)CCC2 ZINC000257329174 568723860 /nfs/dbraw/zinc/72/38/60/568723860.db2.gz XIUQWFKOFSICSW-OAQYLSRUSA-N 1 2 437.569 4.056 40 0 IIABLO COc1cc2c(cc1C[N@H+]1CCO[C@@H](c3cccc(Nc4nnc(C)s4)n3)C1)CCC2 ZINC000257329174 568723862 /nfs/dbraw/zinc/72/38/62/568723862.db2.gz XIUQWFKOFSICSW-OAQYLSRUSA-N 1 2 437.569 4.056 40 0 IIABLO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1 ZINC000257336330 568727052 /nfs/dbraw/zinc/72/70/52/568727052.db2.gz YNYYMJRGPDGLAD-OAQYLSRUSA-N 1 2 443.979 4.279 40 0 IIABLO CC(C)(C)c1n[nH]cc1C[N@H+]1CCO[C@@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1 ZINC000257336330 568727055 /nfs/dbraw/zinc/72/70/55/568727055.db2.gz YNYYMJRGPDGLAD-OAQYLSRUSA-N 1 2 443.979 4.279 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(Cl)c1Cl ZINC000261365915 568733774 /nfs/dbraw/zinc/73/37/74/568733774.db2.gz WEVCBAUQKZJDHI-SFHVURJKSA-O 1 2 434.328 4.079 40 0 IIABLO O=C(NCCc1ccccc1)c1nc([C@@H]2CCC[N@@H+]2Cc2ccccn2)n2ccccc12 ZINC000306129736 568765843 /nfs/dbraw/zinc/76/58/43/568765843.db2.gz ILHFOTJHGVXUDX-QHCPKHFHSA-N 1 2 425.536 4.039 40 0 IIABLO O=C(NCCc1ccccc1)c1nc([C@@H]2CCC[N@H+]2Cc2ccccn2)n2ccccc12 ZINC000306129736 568765846 /nfs/dbraw/zinc/76/58/46/568765846.db2.gz ILHFOTJHGVXUDX-QHCPKHFHSA-N 1 2 425.536 4.039 40 0 IIABLO COc1c(C)cccc1C[N@@H+]1CCO[C@H](c2c3cccnc3sc2C(=O)NC(C)C)C1 ZINC000019703197 569232781 /nfs/dbraw/zinc/23/27/81/569232781.db2.gz VSDFKFGMZJAZQR-IBGZPJMESA-N 1 2 439.581 4.325 40 0 IIABLO COc1c(C)cccc1C[N@H+]1CCO[C@H](c2c3cccnc3sc2C(=O)NC(C)C)C1 ZINC000019703197 569232783 /nfs/dbraw/zinc/23/27/83/569232783.db2.gz VSDFKFGMZJAZQR-IBGZPJMESA-N 1 2 439.581 4.325 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1 ZINC000261362541 569315643 /nfs/dbraw/zinc/31/56/43/569315643.db2.gz KJRUCOOMCWJQPR-HXUWFJFHSA-O 1 2 425.534 4.106 40 0 IIABLO O=C(c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2ccc(F)cc2)CCO1)N1CCOCC1 ZINC000019697697 569326887 /nfs/dbraw/zinc/32/68/87/569326887.db2.gz ZWYXXGLLKKCPGK-FQEVSTJZSA-N 1 2 440.540 4.086 40 0 IIABLO O=C(c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2ccc(F)cc2)CCO1)N1CCOCC1 ZINC000019697697 569326889 /nfs/dbraw/zinc/32/68/89/569326889.db2.gz ZWYXXGLLKKCPGK-FQEVSTJZSA-N 1 2 440.540 4.086 40 0 IIABLO Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)ccc1F ZINC000329017484 569583960 /nfs/dbraw/zinc/58/39/60/569583960.db2.gz NMUDSBNWMJDZQS-UHFFFAOYSA-N 1 2 436.409 5.028 40 0 IIABLO COc1cc([C@@H]2C[C@@](C)([NH+]3CCCC3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000020518116 522925689 /nfs/dbraw/zinc/92/56/89/522925689.db2.gz LCDPJXWAINCJQE-XDHUDOTRSA-N 1 2 427.497 4.168 40 0 IIABLO CC(=O)c1ccc(NC(=O)COC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000408663647 556046641 /nfs/dbraw/zinc/04/66/41/556046641.db2.gz AXFXWFAKGXTHPO-UHFFFAOYSA-N 1 2 430.504 4.073 40 0 IIABLO COc1cc(OC)c([C@@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@H]2C)OCO4)c(OC)c1 ZINC000005765717 556065125 /nfs/dbraw/zinc/06/51/25/556065125.db2.gz REYIAAMXMFWCTM-LMDNVDAOSA-N 1 2 441.524 4.414 40 0 IIABLO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](c2[nH+]c(C)n3c(C)c(C)sc23)C1 ZINC000012087569 556400515 /nfs/dbraw/zinc/40/05/15/556400515.db2.gz VLYNDIBGEGKRTH-QGZVFWFLSA-N 1 2 433.599 4.206 40 0 IIABLO Cc1cc2[nH+]cn(CCC(=O)N3CCCC[C@@H]3CCNC(=O)c3ccccc3)c2cc1C ZINC000257219084 556700872 /nfs/dbraw/zinc/70/08/72/556700872.db2.gz DFNANHNWZHLBRU-JOCHJYFZSA-N 1 2 432.568 4.244 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccc4ncccc4c3)CCO2)cc1CCOc1ccc(F)cc1 ZINC000257204427 556701607 /nfs/dbraw/zinc/70/16/07/556701607.db2.gz AUONFSWHWSNJLM-SANMLTNESA-N 1 2 446.526 4.302 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccc4ncccc4c3)CCO2)cc1CCOc1ccc(F)cc1 ZINC000257204427 556701608 /nfs/dbraw/zinc/70/16/08/556701608.db2.gz AUONFSWHWSNJLM-SANMLTNESA-N 1 2 446.526 4.302 40 0 IIABLO COc1ccccc1-c1cccc(C[C@@]2(C(=O)NCCCCn3cc[nH+]c3)CCCO2)c1 ZINC000257279609 556714861 /nfs/dbraw/zinc/71/48/61/556714861.db2.gz OHJBTQKTUMGADF-AREMUKBSSA-N 1 2 433.552 4.247 40 0 IIABLO O=C(COC[C@@H]1CCCO1)N1CCC[C@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019373374 556750358 /nfs/dbraw/zinc/75/03/58/556750358.db2.gz KDLFPQMWFIGDPR-HKUYNNGSSA-N 1 2 440.569 4.041 40 0 IIABLO CCc1cc(C(F)(F)F)c2c(n1)onc2C1CCN(C(=O)CCCn2cc[nH+]c2)CC1 ZINC000019522047 556779205 /nfs/dbraw/zinc/77/92/05/556779205.db2.gz ALBYUAOSVGBMIU-UHFFFAOYSA-N 1 2 435.450 4.187 40 0 IIABLO Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1 ZINC000006301950 556832741 /nfs/dbraw/zinc/83/27/41/556832741.db2.gz ZQSHPQUUBCEGJW-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1 ZINC000006301950 556832744 /nfs/dbraw/zinc/83/27/44/556832744.db2.gz ZQSHPQUUBCEGJW-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CC[N@H+](Cc1cccc(OC3CCCC3)c1)C2 ZINC000019707417 556867215 /nfs/dbraw/zinc/86/72/15/556867215.db2.gz QLZVHWPGPKUEQT-XMMPIXPASA-N 1 2 449.599 4.081 40 0 IIABLO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CC[N@@H+](Cc1cccc(OC3CCCC3)c1)C2 ZINC000019707417 556867218 /nfs/dbraw/zinc/86/72/18/556867218.db2.gz QLZVHWPGPKUEQT-XMMPIXPASA-N 1 2 449.599 4.081 40 0 IIABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2cccnc2)nc2c1CCCN2CCc1ccccn1 ZINC000019752948 556896667 /nfs/dbraw/zinc/89/66/67/556896667.db2.gz LKBUTZUYBGZQSI-XMMPIXPASA-N 1 2 428.584 4.298 40 0 IIABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2cccnc2)nc2c1CCCN2CCc1ccccn1 ZINC000019752948 556896671 /nfs/dbraw/zinc/89/66/71/556896671.db2.gz LKBUTZUYBGZQSI-XMMPIXPASA-N 1 2 428.584 4.298 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)C ZINC000072351276 556920941 /nfs/dbraw/zinc/92/09/41/556920941.db2.gz GNMACDMSYXRMNY-HSZRJFAPSA-N 1 2 437.563 4.280 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)C ZINC000072351276 556920944 /nfs/dbraw/zinc/92/09/44/556920944.db2.gz GNMACDMSYXRMNY-HSZRJFAPSA-N 1 2 437.563 4.280 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 ZINC000072353642 556927489 /nfs/dbraw/zinc/92/74/89/556927489.db2.gz MEWTWMLUYYCRCY-IBGZPJMESA-N 1 2 425.536 4.464 40 0 IIABLO Cc1nonc1NC(=O)C[N@@H+]1CCC[C@@H](c2cc(Cc3cccc(Cl)c3)cc(C)n2)C1 ZINC000072353922 556928635 /nfs/dbraw/zinc/92/86/35/556928635.db2.gz CWEZGYOXRUITAX-LJQANCHMSA-N 1 2 439.947 4.144 40 0 IIABLO Cc1nonc1NC(=O)C[N@H+]1CCC[C@@H](c2cc(Cc3cccc(Cl)c3)cc(C)n2)C1 ZINC000072353922 556928637 /nfs/dbraw/zinc/92/86/37/556928637.db2.gz CWEZGYOXRUITAX-LJQANCHMSA-N 1 2 439.947 4.144 40 0 IIABLO Cc1cccc(C[N@@H+](C)Cc2nc(C)c3c(n2)N(CCOc2ccccc2C)C(=O)CC3)c1 ZINC000072371042 556936934 /nfs/dbraw/zinc/93/69/34/556936934.db2.gz YIKZJALPRUGALK-UHFFFAOYSA-N 1 2 444.579 4.392 40 0 IIABLO Cc1cccc(C[N@H+](C)Cc2nc(C)c3c(n2)N(CCOc2ccccc2C)C(=O)CC3)c1 ZINC000072371042 556936935 /nfs/dbraw/zinc/93/69/35/556936935.db2.gz YIKZJALPRUGALK-UHFFFAOYSA-N 1 2 444.579 4.392 40 0 IIABLO Cc1nc(NC(=O)C[NH+]2CCC(c3ccc(Nc4cccc(C)n4)cn3)CC2)sc1C ZINC000072374214 556947424 /nfs/dbraw/zinc/94/74/24/556947424.db2.gz HUDKHNNVSVVDKG-UHFFFAOYSA-N 1 2 436.585 4.420 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3C)cc2)N2NC=NC2=[NH+]1 ZINC000409180352 556988952 /nfs/dbraw/zinc/98/89/52/556988952.db2.gz WPMMKCCXTRQPBZ-HSZRJFAPSA-N 1 2 432.524 4.451 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3C)cc2)N2NC=[NH+]C2=N1 ZINC000409180352 556988955 /nfs/dbraw/zinc/98/89/55/556988955.db2.gz WPMMKCCXTRQPBZ-HSZRJFAPSA-N 1 2 432.524 4.451 40 0 IIABLO COc1ccccc1CN(CC[NH+]1CCOCC1)C(=O)c1ccccc1-c1ccccc1 ZINC000026416761 557240718 /nfs/dbraw/zinc/24/07/18/557240718.db2.gz CSGPXINIQJYNDE-UHFFFAOYSA-N 1 2 430.548 4.337 40 0 IIABLO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](CC(C)C)c2nnnn2Cc2ccco2)CC1 ZINC000057671247 557257233 /nfs/dbraw/zinc/25/72/33/557257233.db2.gz UXYZNIJREXNRKH-OAQYLSRUSA-N 1 2 428.968 4.186 40 0 IIABLO Cc1ccccc1OCC[N@@H+](C)Cc1nc(C)c2c(n1)N(CCc1ccccc1)C(=O)CC2 ZINC000072371008 557388742 /nfs/dbraw/zinc/38/87/42/557388742.db2.gz BILRVOKAXWEPQQ-UHFFFAOYSA-N 1 2 444.579 4.126 40 0 IIABLO Cc1ccccc1OCC[N@H+](C)Cc1nc(C)c2c(n1)N(CCc1ccccc1)C(=O)CC2 ZINC000072371008 557388746 /nfs/dbraw/zinc/38/87/46/557388746.db2.gz BILRVOKAXWEPQQ-UHFFFAOYSA-N 1 2 444.579 4.126 40 0 IIABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1 ZINC000223317388 557458448 /nfs/dbraw/zinc/45/84/48/557458448.db2.gz LCPYRXQNNPBABF-TUACAJSNSA-N 1 2 447.608 4.090 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1 ZINC000019221951 557498020 /nfs/dbraw/zinc/49/80/20/557498020.db2.gz WKWHORVLAWUVDX-XMMPIXPASA-N 1 2 440.551 4.086 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1 ZINC000019221951 557498023 /nfs/dbraw/zinc/49/80/23/557498023.db2.gz WKWHORVLAWUVDX-XMMPIXPASA-N 1 2 440.551 4.086 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019568071 557500971 /nfs/dbraw/zinc/50/09/71/557500971.db2.gz KLCYSLMWFOVDJG-QHCPKHFHSA-N 1 2 442.567 4.034 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019568071 557500974 /nfs/dbraw/zinc/50/09/74/557500974.db2.gz KLCYSLMWFOVDJG-QHCPKHFHSA-N 1 2 442.567 4.034 40 0 IIABLO Cc1cc(N2CCO[C@H](c3cc(CCOc4cccc(C(F)(F)F)c4)[nH]n3)C2)nc(C)[nH+]1 ZINC000257251216 568689139 /nfs/dbraw/zinc/68/91/39/568689139.db2.gz JPWUWBULCVUYEB-FQEVSTJZSA-N 1 2 447.461 4.035 40 0 IIABLO O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H](Cc2cccn3cc[nH+]c23)CC1 ZINC000257255182 568691051 /nfs/dbraw/zinc/69/10/51/568691051.db2.gz KGMIRLBLNWDAEG-IBGZPJMESA-N 1 2 427.508 4.402 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)cn1 ZINC000257258347 568692304 /nfs/dbraw/zinc/69/23/04/568692304.db2.gz KTKVYFFYBQJHBO-QFIPXVFZSA-N 1 2 430.474 4.481 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)cn1 ZINC000257258347 568692307 /nfs/dbraw/zinc/69/23/07/568692307.db2.gz KTKVYFFYBQJHBO-QFIPXVFZSA-N 1 2 430.474 4.481 40 0 IIABLO O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H](Cc2cccc3[nH+]ccn32)CC1 ZINC000257271176 568698162 /nfs/dbraw/zinc/69/81/62/568698162.db2.gz MXDPCHWLMULFGR-LJQANCHMSA-N 1 2 427.508 4.402 40 0 IIABLO COCc1cc(C[N@@H+]2CCO[C@@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C ZINC000257287941 568705904 /nfs/dbraw/zinc/70/59/04/568705904.db2.gz PSDKHEDFERQFLP-HSZRJFAPSA-N 1 2 449.555 4.122 40 0 IIABLO COCc1cc(C[N@H+]2CCO[C@@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C ZINC000257287941 568705905 /nfs/dbraw/zinc/70/59/05/568705905.db2.gz PSDKHEDFERQFLP-HSZRJFAPSA-N 1 2 449.555 4.122 40 0 IIABLO COc1ccc2c(c1)C=C(CN1CCO[C@H](c3ccc(Nc4cccc(C)[nH+]4)cn3)C1)CO2 ZINC000257293183 568708143 /nfs/dbraw/zinc/70/81/43/568708143.db2.gz QOLKPFHGOPSEPF-VWLOTQADSA-N 1 2 444.535 4.387 40 0 IIABLO COc1cccc(C(=O)N2CCC[C@H](c3cc[nH+]c(N(C)C)c3)C2)c1OCc1ccccn1 ZINC000257297433 568710442 /nfs/dbraw/zinc/71/04/42/568710442.db2.gz RHFSRDYQOHLDPS-FQEVSTJZSA-N 1 2 446.551 4.150 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NC(C)C ZINC000257302871 568712420 /nfs/dbraw/zinc/71/24/20/568712420.db2.gz SESZXYZGAIMOAT-QHCPKHFHSA-N 1 2 437.563 4.280 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NC(C)C ZINC000257302871 568712424 /nfs/dbraw/zinc/71/24/24/568712424.db2.gz SESZXYZGAIMOAT-QHCPKHFHSA-N 1 2 437.563 4.280 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1ccccn1 ZINC000257308337 568714962 /nfs/dbraw/zinc/71/49/62/568714962.db2.gz TWJOTRZARBEKRK-LJQANCHMSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1ccccn1 ZINC000257308337 568714964 /nfs/dbraw/zinc/71/49/64/568714964.db2.gz TWJOTRZARBEKRK-LJQANCHMSA-N 1 2 438.959 4.152 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3C[N@H+](Cc4cccc5ncccc45)CCO3)n2)s1 ZINC000257311557 568715911 /nfs/dbraw/zinc/71/59/11/568715911.db2.gz UKAIRWXAEDIEEY-HXUWFJFHSA-N 1 2 432.553 4.361 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3C[N@@H+](Cc4cccc5ncccc45)CCO3)n2)s1 ZINC000257311557 568715914 /nfs/dbraw/zinc/71/59/14/568715914.db2.gz UKAIRWXAEDIEEY-HXUWFJFHSA-N 1 2 432.553 4.361 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@H](c3cc(Nc4nc(C)c(C)s4)cc(C)n3)C2)c(C)n1 ZINC000257317354 568718889 /nfs/dbraw/zinc/71/88/89/568718889.db2.gz VJLCRRCCMJUELN-NRFANRHFSA-N 1 2 426.590 4.305 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@H](c3cc(Nc4nc(C)c(C)s4)cc(C)n3)C2)c(C)n1 ZINC000257317354 568718890 /nfs/dbraw/zinc/71/88/90/568718890.db2.gz VJLCRRCCMJUELN-NRFANRHFSA-N 1 2 426.590 4.305 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccsc1 ZINC000261365196 568733555 /nfs/dbraw/zinc/73/35/55/568733555.db2.gz QSDJKRZWIHXSTL-FQEVSTJZSA-O 1 2 427.575 4.394 40 0 IIABLO Cc1[nH+]c2c(n1CC1CC1)CN(Cc1ccsc1)CC21CCN(c2ncccn2)CC1 ZINC000306143367 568773224 /nfs/dbraw/zinc/77/32/24/568773224.db2.gz YAHBZSVGLXENNZ-UHFFFAOYSA-N 1 2 434.613 4.007 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1c(Cl)cccc1Cl ZINC000261363982 569315805 /nfs/dbraw/zinc/31/58/05/569315805.db2.gz IWYHVAUTOUPGOC-IBGZPJMESA-O 1 2 448.355 4.469 40 0 IIABLO CCn1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)c2cc(Cl)ccc21 ZINC000022235000 523331779 /nfs/dbraw/zinc/33/17/79/523331779.db2.gz DBINNWXAJZRPBU-RMKNXTFCSA-N 1 2 435.955 4.146 40 0 IIABLO COc1ccc(CC(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5ccccc5c4)no3)[N@H+](C)C2)cc1 ZINC000012529887 523907659 /nfs/dbraw/zinc/90/76/59/523907659.db2.gz LLUSLMXBPJUYES-GMAHTHKFSA-N 1 2 442.519 4.003 40 0 biogenic,in-vitro IIABLO COc1ccc(CC(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5ccccc5c4)no3)[N@@H+](C)C2)cc1 ZINC000012529887 523907666 /nfs/dbraw/zinc/90/76/66/523907666.db2.gz LLUSLMXBPJUYES-GMAHTHKFSA-N 1 2 442.519 4.003 40 0 biogenic,in-vitro IIABLO Cc1[nH+]cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1-c1nc(-c2cccs2)cs1 ZINC000035682734 527296716 /nfs/dbraw/zinc/29/67/16/527296716.db2.gz JVKAZBMTGQGAQL-OAHLLOKOSA-N 1 2 449.561 4.357 40 0 IIABLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccccc2Cl)cc1 ZINC000001346636 555691594 /nfs/dbraw/zinc/69/15/94/555691594.db2.gz DCEXLAPUTVESQZ-UHFFFAOYSA-N 1 2 425.901 4.208 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000408573234 555923034 /nfs/dbraw/zinc/92/30/34/555923034.db2.gz JHFYVWTXHSRRSY-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO O=C(NCCSCc1c(Cl)cccc1Cl)c1cccc(C[NH+]2CCOCC2)c1 ZINC000030754137 556503744 /nfs/dbraw/zinc/50/37/44/556503744.db2.gz JYGMHFREEPYBJQ-UHFFFAOYSA-N 1 2 439.408 4.489 40 0 IIABLO CC[C@H](Sc1ccc(Cl)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000030868636 556513235 /nfs/dbraw/zinc/51/32/35/556513235.db2.gz QRHJZVFCSICTHT-NRFANRHFSA-N 1 2 432.973 4.284 40 0 IIABLO O=C(C[N@@H+]1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccccc1OC(F)F ZINC000257275021 556714014 /nfs/dbraw/zinc/71/40/14/556714014.db2.gz NNPSBUDEPUKHJR-ZJSXRUAMSA-N 1 2 446.494 4.067 40 0 IIABLO O=C(C[N@H+]1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccccc1OC(F)F ZINC000257275021 556714015 /nfs/dbraw/zinc/71/40/15/556714015.db2.gz NNPSBUDEPUKHJR-ZJSXRUAMSA-N 1 2 446.494 4.067 40 0 IIABLO Cn1c(CCc2[nH]c3ccccc3[nH+]2)nnc1SCC(=O)Nc1cccc2ccccc21 ZINC000000892154 556739979 /nfs/dbraw/zinc/73/99/79/556739979.db2.gz DIXYIYAVZBHFKA-UHFFFAOYSA-N 1 2 442.548 4.361 40 0 IIABLO O=c1[nH]c(-c2ccncc2)nc2c1CC[N@@H+](Cc1c(OC(F)F)ccc3ccccc31)C2 ZINC000019376306 556752207 /nfs/dbraw/zinc/75/22/07/556752207.db2.gz AJNAKZSKDFHRDW-UHFFFAOYSA-N 1 2 434.446 4.145 40 0 IIABLO O=c1[nH]c(-c2ccncc2)nc2c1CC[N@H+](Cc1c(OC(F)F)ccc3ccccc31)C2 ZINC000019376306 556752208 /nfs/dbraw/zinc/75/22/08/556752208.db2.gz AJNAKZSKDFHRDW-UHFFFAOYSA-N 1 2 434.446 4.145 40 0 IIABLO CCOc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3ccc(Br)cc3)CC2)cc1 ZINC000001336462 556776651 /nfs/dbraw/zinc/77/66/51/556776651.db2.gz JWHOWDUDSFEUNT-UHFFFAOYSA-N 1 2 445.357 4.381 40 0 IIABLO CCc1ccc(NC(=O)C[NH+]2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1 ZINC000001349773 556780365 /nfs/dbraw/zinc/78/03/65/556780365.db2.gz YEGZXZIMEHAEIL-UHFFFAOYSA-N 1 2 436.581 4.142 40 0 IIABLO CCCc1ncc(-c2onc(C)c2C)c([C@H]2CCCCN2C(=O)CCCn2cc[nH+]c2)n1 ZINC000019525513 556782909 /nfs/dbraw/zinc/78/29/09/556782909.db2.gz MYYWFUDBECVTKR-HXUWFJFHSA-N 1 2 436.560 4.431 40 0 IIABLO COCCC[NH2+][C@@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21 ZINC000019593321 556829829 /nfs/dbraw/zinc/82/98/29/556829829.db2.gz ADVSTMUCGOAHOJ-NRFANRHFSA-N 1 2 448.527 4.179 40 0 IIABLO COc1ccc(OC(C)(C)C(=O)N2CCC[C@H]2c2ccc(-c3ccc(N)[nH+]c3)cn2)cc1 ZINC000019688938 556843615 /nfs/dbraw/zinc/84/36/15/556843615.db2.gz GOXHHVLRZKTJFS-QFIPXVFZSA-N 1 2 432.524 4.256 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2cccnc2N(C)C)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019765006 556909770 /nfs/dbraw/zinc/90/97/70/556909770.db2.gz PGKBLYHXBBVHLU-QFIPXVFZSA-N 1 2 448.546 4.365 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2cccnc2N(C)C)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019765006 556909773 /nfs/dbraw/zinc/90/97/73/556909773.db2.gz PGKBLYHXBBVHLU-QFIPXVFZSA-N 1 2 448.546 4.365 40 0 IIABLO Cc1nc([C@H]2CCCC[N@@H+]2CCOc2ccc(F)cc2)ncc1C(=O)N1CCCCC1 ZINC000019765638 556910211 /nfs/dbraw/zinc/91/02/11/556910211.db2.gz DVTAZJONWCLBPV-JOCHJYFZSA-N 1 2 426.536 4.156 40 0 IIABLO Cc1nc([C@H]2CCCC[N@H+]2CCOc2ccc(F)cc2)ncc1C(=O)N1CCCCC1 ZINC000019765638 556910214 /nfs/dbraw/zinc/91/02/14/556910214.db2.gz DVTAZJONWCLBPV-JOCHJYFZSA-N 1 2 426.536 4.156 40 0 IIABLO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cccc(Oc4ccccc4)c2)C3)C[C@H](C)O1 ZINC000072347275 556918362 /nfs/dbraw/zinc/91/83/62/556918362.db2.gz JMTHLIRYLROPIE-KDURUIRLSA-N 1 2 446.551 4.146 40 0 IIABLO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cccc(Oc4ccccc4)c2)C3)C[C@H](C)O1 ZINC000072347275 556918364 /nfs/dbraw/zinc/91/83/64/556918364.db2.gz JMTHLIRYLROPIE-KDURUIRLSA-N 1 2 446.551 4.146 40 0 IIABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@H](c2ccc(Nc3ccccn3)cn2)C1 ZINC000072353490 556927095 /nfs/dbraw/zinc/92/70/95/556927095.db2.gz AFSRKYBNNFKKDK-IBGZPJMESA-N 1 2 426.524 4.125 40 0 IIABLO CC(=O)N1CCCCC[C@@H]1Cc1c2ccccc2sc1C(=O)N1CC[NH+](C(C)C)CC1 ZINC000072370788 556936500 /nfs/dbraw/zinc/93/65/00/556936500.db2.gz QJPFOVZZVDBRKJ-HXUWFJFHSA-N 1 2 441.641 4.401 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCN(C(=O)CCc3c[nH]c4ccccc34)C2)n1 ZINC000072374700 556948744 /nfs/dbraw/zinc/94/87/44/556948744.db2.gz CVJIWBGWKBZFLW-FQEVSTJZSA-N 1 2 425.536 4.464 40 0 IIABLO CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 ZINC000072379172 556956918 /nfs/dbraw/zinc/95/69/18/556956918.db2.gz BATUBIDSOMQHBX-QGZVFWFLSA-N 1 2 428.533 4.098 40 0 IIABLO Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1C ZINC000221964834 557125940 /nfs/dbraw/zinc/12/59/40/557125940.db2.gz QBBKZZNRMBJEPX-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1C ZINC000221964834 557125944 /nfs/dbraw/zinc/12/59/44/557125944.db2.gz QBBKZZNRMBJEPX-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)cc2c1 ZINC000013494295 557325499 /nfs/dbraw/zinc/32/54/99/557325499.db2.gz IOOVXWGAMMWHTF-UHFFFAOYSA-N 1 2 442.567 4.011 40 0 IIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)cc2c1 ZINC000013494295 557325503 /nfs/dbraw/zinc/32/55/03/557325503.db2.gz IOOVXWGAMMWHTF-UHFFFAOYSA-N 1 2 442.567 4.011 40 0 IIABLO CCC[C@@H](c1nnnn1CCc1ccccc1)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000013505429 557339899 /nfs/dbraw/zinc/33/98/99/557339899.db2.gz VKTUXLVKTHBCTF-NRFANRHFSA-N 1 2 447.612 4.189 40 0 IIABLO COCCNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2ccc3[nH]ccc3c2)CCO1 ZINC000072356248 557387778 /nfs/dbraw/zinc/38/77/78/557387778.db2.gz SCILUVYHWZCRNN-NRFANRHFSA-N 1 2 449.576 4.332 40 0 IIABLO COCCNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2ccc3[nH]ccc3c2)CCO1 ZINC000072356248 557387780 /nfs/dbraw/zinc/38/77/80/557387780.db2.gz SCILUVYHWZCRNN-NRFANRHFSA-N 1 2 449.576 4.332 40 0 IIABLO CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(C)CC2)c(C(=O)Nc2ccccc2)c1C ZINC000014152844 557423615 /nfs/dbraw/zinc/42/36/15/557423615.db2.gz AKPBCPAXLQIOIQ-UHFFFAOYSA-N 1 2 443.569 4.156 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1cccnc1 ZINC000257200577 568665379 /nfs/dbraw/zinc/66/53/79/568665379.db2.gz ADVXQQCALODJAW-HXUWFJFHSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1cccnc1 ZINC000257200577 568665381 /nfs/dbraw/zinc/66/53/81/568665381.db2.gz ADVXQQCALODJAW-HXUWFJFHSA-N 1 2 438.959 4.152 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccccc3F)CCO2)cc1CCOc1cccc(Cl)c1 ZINC000257212037 568670721 /nfs/dbraw/zinc/67/07/21/568670721.db2.gz CBRBMEIBZBKLLK-HSZRJFAPSA-N 1 2 429.923 4.408 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccccc3F)CCO2)cc1CCOc1cccc(Cl)c1 ZINC000257212037 568670723 /nfs/dbraw/zinc/67/07/23/568670723.db2.gz CBRBMEIBZBKLLK-HSZRJFAPSA-N 1 2 429.923 4.408 40 0 IIABLO O=C(C[N@@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ccccc1C(F)(F)F ZINC000257223179 568675675 /nfs/dbraw/zinc/67/56/75/568675675.db2.gz DWGXRNITXQNPES-UNMCSNQZSA-N 1 2 434.458 4.094 40 0 IIABLO O=C(C[N@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ccccc1C(F)(F)F ZINC000257223179 568675677 /nfs/dbraw/zinc/67/56/77/568675677.db2.gz DWGXRNITXQNPES-UNMCSNQZSA-N 1 2 434.458 4.094 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@@H+]1CCO[C@@H](c3cccc(Nc4ccc(F)cn4)n3)C1)CO2 ZINC000257225114 568676649 /nfs/dbraw/zinc/67/66/49/568676649.db2.gz FEWCXJYSXRYUIU-HSZRJFAPSA-N 1 2 448.498 4.217 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@H+]1CCO[C@@H](c3cccc(Nc4ccc(F)cn4)n3)C1)CO2 ZINC000257225114 568676653 /nfs/dbraw/zinc/67/66/53/568676653.db2.gz FEWCXJYSXRYUIU-HSZRJFAPSA-N 1 2 448.498 4.217 40 0 IIABLO COc1cc2c(cc1C[N@@H+]1CCO[C@@H](c3ccc(Nc4ncccn4)cn3)C1)CCCC2 ZINC000257226278 568676901 /nfs/dbraw/zinc/67/69/01/568676901.db2.gz FJYVIPZKJHSUDS-XMMPIXPASA-N 1 2 431.540 4.076 40 0 IIABLO COc1cc2c(cc1C[N@H+]1CCO[C@@H](c3ccc(Nc4ncccn4)cn3)C1)CCCC2 ZINC000257226278 568676904 /nfs/dbraw/zinc/67/69/04/568676904.db2.gz FJYVIPZKJHSUDS-XMMPIXPASA-N 1 2 431.540 4.076 40 0 IIABLO C[N@H+](CC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccn1 ZINC000257227531 568677848 /nfs/dbraw/zinc/67/78/48/568677848.db2.gz FPUHNOQPADVIME-JOCHJYFZSA-N 1 2 438.959 4.499 40 0 IIABLO C[N@@H+](CC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccn1 ZINC000257227531 568677850 /nfs/dbraw/zinc/67/78/50/568677850.db2.gz FPUHNOQPADVIME-JOCHJYFZSA-N 1 2 438.959 4.499 40 0 IIABLO Cc1csc(Nc2cccc([C@@H]3C[N@H+](Cc4c(C)nc5cc(C)ccn54)CCO3)n2)n1 ZINC000257239419 568683436 /nfs/dbraw/zinc/68/34/36/568683436.db2.gz HPDVMGUMWZRFCA-FQEVSTJZSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1csc(Nc2cccc([C@@H]3C[N@@H+](Cc4c(C)nc5cc(C)ccn54)CCO3)n2)n1 ZINC000257239419 568683438 /nfs/dbraw/zinc/68/34/38/568683438.db2.gz HPDVMGUMWZRFCA-FQEVSTJZSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1csc(Nc2cccc([C@@H]3CN(Cc4c(C)[nH+]c5cc(C)ccn54)CCO3)n2)n1 ZINC000257239419 568683440 /nfs/dbraw/zinc/68/34/40/568683440.db2.gz HPDVMGUMWZRFCA-FQEVSTJZSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@@H]2CN(C(=O)CCCc3ccc(F)cc3)CCO2)[nH+]1 ZINC000257261707 568694205 /nfs/dbraw/zinc/69/42/05/568694205.db2.gz LIMJOROWKZZIIH-FQEVSTJZSA-N 1 2 441.532 4.047 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@@H]2C[N@H+](Cc3cn(C)c4ccc(F)cc34)CCO2)n1 ZINC000257269756 568697574 /nfs/dbraw/zinc/69/75/74/568697574.db2.gz MRGFINIADASVHF-NRFANRHFSA-N 1 2 438.532 4.189 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@@H]2C[N@@H+](Cc3cn(C)c4ccc(F)cc34)CCO2)n1 ZINC000257269756 568697576 /nfs/dbraw/zinc/69/75/76/568697576.db2.gz MRGFINIADASVHF-NRFANRHFSA-N 1 2 438.532 4.189 40 0 IIABLO CCn1ncc(C[N@@H+]2CCO[C@H](c3cc(CCOc4ccc(C(C)C)cc4)n[nH]3)C2)c1C ZINC000257272174 568698659 /nfs/dbraw/zinc/69/86/59/568698659.db2.gz NBHSPVGLJZSKIR-VWLOTQADSA-N 1 2 437.588 4.253 40 0 IIABLO CCn1ncc(C[N@H+]2CCO[C@H](c3cc(CCOc4ccc(C(C)C)cc4)n[nH]3)C2)c1C ZINC000257272174 568698662 /nfs/dbraw/zinc/69/86/62/568698662.db2.gz NBHSPVGLJZSKIR-VWLOTQADSA-N 1 2 437.588 4.253 40 0 IIABLO CCCN1CC[N@H+](Cc2cnc(C(C)C)nc2)[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257292966 568708199 /nfs/dbraw/zinc/70/81/99/568708199.db2.gz QNPNUAQHMMQQBI-RUZDIDTESA-N 1 2 443.595 4.328 40 0 IIABLO CCCN1CC[N@@H+](Cc2cnc(C(C)C)nc2)[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257292966 568708200 /nfs/dbraw/zinc/70/82/00/568708200.db2.gz QNPNUAQHMMQQBI-RUZDIDTESA-N 1 2 443.595 4.328 40 0 IIABLO COc1cccc(C[N@@H+]2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)c1 ZINC000257294011 568708394 /nfs/dbraw/zinc/70/83/94/568708394.db2.gz QSBJTRRCOVOMHN-DEOSSOPVSA-N 1 2 449.599 4.149 40 0 IIABLO COc1cccc(C[N@H+]2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)c1 ZINC000257294011 568708398 /nfs/dbraw/zinc/70/83/98/568708398.db2.gz QSBJTRRCOVOMHN-DEOSSOPVSA-N 1 2 449.599 4.149 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1)Cc1cccnc1 ZINC000257294442 568708655 /nfs/dbraw/zinc/70/86/55/568708655.db2.gz QUEDULYERUDROS-FQEVSTJZSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1)Cc1cccnc1 ZINC000257294442 568708659 /nfs/dbraw/zinc/70/86/59/568708659.db2.gz QUEDULYERUDROS-FQEVSTJZSA-N 1 2 438.959 4.152 40 0 IIABLO Cc1nnc(Nc2cccc([C@H]3C[N@H+](Cc4ccc5c(c4)CC(C)(C)O5)CCO3)n2)s1 ZINC000257304273 568713335 /nfs/dbraw/zinc/71/33/35/568713335.db2.gz SKVVNWWTKHGAAD-HXUWFJFHSA-N 1 2 437.569 4.272 40 0 IIABLO Cc1nnc(Nc2cccc([C@H]3C[N@@H+](Cc4ccc5c(c4)CC(C)(C)O5)CCO3)n2)s1 ZINC000257304273 568713336 /nfs/dbraw/zinc/71/33/36/568713336.db2.gz SKVVNWWTKHGAAD-HXUWFJFHSA-N 1 2 437.569 4.272 40 0 IIABLO CC(C)C(=O)N[C@]1(C)C[C@H](c2cccc(C[NH+]3CCOCC3)c2)O[C@@H]2C[C@H](C)CC[C@H]21 ZINC000257315176 568717765 /nfs/dbraw/zinc/71/77/65/568717765.db2.gz VAFWMBVJXFKWNW-YUKXHEHUSA-N 1 2 428.617 4.316 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccccn3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257341324 568729154 /nfs/dbraw/zinc/72/91/54/568729154.db2.gz ZJWHATDNSNHDTR-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccccn3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257341324 568729157 /nfs/dbraw/zinc/72/91/57/568729157.db2.gz ZJWHATDNSNHDTR-JOCHJYFZSA-N 1 2 446.473 4.029 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OCC)c1 ZINC000261363368 568733188 /nfs/dbraw/zinc/73/31/88/568733188.db2.gz QZZOPEJAIDWWDL-OAQYLSRUSA-O 1 2 439.561 4.496 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(F)cc1 ZINC000261364153 568733479 /nfs/dbraw/zinc/73/34/79/568733479.db2.gz JNTNHOCHMXLWEX-JOCHJYFZSA-O 1 2 439.536 4.472 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(Cl)cc1Cl ZINC000261365797 568733776 /nfs/dbraw/zinc/73/37/76/568733776.db2.gz VIGGPKMAIZPMGG-GOSISDBHSA-O 1 2 434.328 4.079 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1c[nH]nc1-c1ccccc1 ZINC000261366009 568733780 /nfs/dbraw/zinc/73/37/80/568733780.db2.gz WWVLOZZBGVODPC-OAQYLSRUSA-O 1 2 431.545 4.391 40 0 IIABLO Cc1[nH+]c2c(n1C(C)C)CN(Cc1ccccc1F)CC21CCN(c2ncccn2)CC1 ZINC000306138006 568770462 /nfs/dbraw/zinc/77/04/62/568770462.db2.gz RMKZOIVDQCKQAW-UHFFFAOYSA-N 1 2 434.563 4.256 40 0 IIABLO Fc1cc(F)cc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CC3)n2)c1 ZINC000328971296 568808054 /nfs/dbraw/zinc/80/80/54/568808054.db2.gz DPZRMRDPIGBDJF-UHFFFAOYSA-N 1 2 436.384 4.351 40 0 IIABLO FC(F)(F)Oc1cccc(-c2cc(NC[C@H]3CCCO3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000329019785 568809470 /nfs/dbraw/zinc/80/94/70/568809470.db2.gz NXUKGWZOERSBDW-GOSISDBHSA-N 1 2 436.478 4.222 40 0 IIABLO FC(F)(F)Oc1cccc(-c2cc(NCCc3ccccn3)nc(NC3CCCC3)[nH+]2)c1 ZINC000329024321 568809731 /nfs/dbraw/zinc/80/97/31/568809731.db2.gz OZBIOYYMIJSCCL-UHFFFAOYSA-N 1 2 443.473 4.290 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@@H+]1CCO[C@H](c2nccnc2-c2cccc(F)c2)C1 ZINC000019693403 569228804 /nfs/dbraw/zinc/22/88/04/569228804.db2.gz ZOBRXVXQWWGPGO-QHCPKHFHSA-N 1 2 443.526 4.470 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@H+]1CCO[C@H](c2nccnc2-c2cccc(F)c2)C1 ZINC000019693403 569228805 /nfs/dbraw/zinc/22/88/05/569228805.db2.gz ZOBRXVXQWWGPGO-QHCPKHFHSA-N 1 2 443.526 4.470 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@H](c3nccnc3-c3cccc(C(F)(F)F)c3)C2)c(C)n1 ZINC000019693385 569228863 /nfs/dbraw/zinc/22/88/63/569228863.db2.gz SDSNTWPCNBITLD-IBGZPJMESA-N 1 2 431.462 4.261 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@H](c3nccnc3-c3cccc(C(F)(F)F)c3)C2)c(C)n1 ZINC000019693385 569228864 /nfs/dbraw/zinc/22/88/64/569228864.db2.gz SDSNTWPCNBITLD-IBGZPJMESA-N 1 2 431.462 4.261 40 0 IIABLO CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCC[N@@H+]2Cc2cccc(OC3CCCC3)c2)n1 ZINC000019760540 569237655 /nfs/dbraw/zinc/23/76/55/569237655.db2.gz YLDMRGYLUORWDJ-QHCPKHFHSA-N 1 2 437.588 4.155 40 0 IIABLO CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCC[N@H+]2Cc2cccc(OC3CCCC3)c2)n1 ZINC000019760540 569237657 /nfs/dbraw/zinc/23/76/57/569237657.db2.gz YLDMRGYLUORWDJ-QHCPKHFHSA-N 1 2 437.588 4.155 40 0 IIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccn1 ZINC000261362280 569315557 /nfs/dbraw/zinc/31/55/57/569315557.db2.gz CPWBQQKHMBWKBP-QFIPXVFZSA-O 1 2 436.561 4.118 40 0 IIABLO CC(C)[C@@H](CO)Nc1nc(NCc2ccco2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329060749 569583215 /nfs/dbraw/zinc/58/32/15/569583215.db2.gz WNNPTGIPTWBFEK-GOSISDBHSA-N 1 2 436.434 4.676 40 0 IIABLO Cc1cc(F)ccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCCCO)n1 ZINC000328978817 569583507 /nfs/dbraw/zinc/58/35/07/569583507.db2.gz GBYMDNKPOZHWKW-UHFFFAOYSA-N 1 2 436.409 5.028 40 0 IIABLO C[N@@H+]1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000020464167 524011987 /nfs/dbraw/zinc/01/19/87/524011987.db2.gz XTNUURHKASKCJD-YOEHRIQHSA-N 1 2 433.846 4.235 40 0 biogenic,in-vitro IIABLO C[N@H+]1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000020464167 524011992 /nfs/dbraw/zinc/01/19/92/524011992.db2.gz XTNUURHKASKCJD-YOEHRIQHSA-N 1 2 433.846 4.235 40 0 biogenic,in-vitro IIABLO c1ccc2[nH]c(N(C[C@H]3CCCO3)Cn3c4ccccc4[nH+]c3NC[C@@H]3CCCO3)nc2c1 ZINC000035810193 526500684 /nfs/dbraw/zinc/50/06/84/526500684.db2.gz VZOARRZNRMDKQP-RBUKOAKNSA-N 1 2 446.555 4.147 40 0 IIABLO CCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408623405 555992328 /nfs/dbraw/zinc/99/23/28/555992328.db2.gz TVJCVKOMJYVXEI-QFIPXVFZSA-N 1 2 433.512 4.046 40 0 IIABLO CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408623403 555992342 /nfs/dbraw/zinc/99/23/42/555992342.db2.gz TVJCVKOMJYVXEI-JOCHJYFZSA-N 1 2 433.512 4.046 40 0 IIABLO COc1cc(OC)c([C@@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@@H]2C)OCO4)c(OC)c1 ZINC000005765715 556065049 /nfs/dbraw/zinc/06/50/49/556065049.db2.gz REYIAAMXMFWCTM-AWKKRCEGSA-N 1 2 441.524 4.414 40 0 IIABLO CCc1[nH+]c2ccccc2n1C[C@@H](O)COc1cc(OC)ccc1C(=O)c1ccccc1 ZINC000000781081 556693834 /nfs/dbraw/zinc/69/38/34/556693834.db2.gz PRJLVYZCZPZPNP-LJQANCHMSA-N 1 2 430.504 4.278 40 0 IIABLO C[C@H](C(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cc[nH+]c1 ZINC000019078426 556695470 /nfs/dbraw/zinc/69/54/70/556695470.db2.gz SXUDVIRELYDJDL-KGLIPLIRSA-N 1 2 435.475 4.388 40 0 IIABLO O=C(C[N@@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ccc(C(F)(F)F)cc1 ZINC000257338739 556706678 /nfs/dbraw/zinc/70/66/78/556706678.db2.gz YYUFNTXGLOOFGC-UNMCSNQZSA-N 1 2 434.458 4.094 40 0 IIABLO O=C(C[N@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ccc(C(F)(F)F)cc1 ZINC000257338739 556706680 /nfs/dbraw/zinc/70/66/80/556706680.db2.gz YYUFNTXGLOOFGC-UNMCSNQZSA-N 1 2 434.458 4.094 40 0 IIABLO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccccc1OC(F)F ZINC000257275019 556714147 /nfs/dbraw/zinc/71/41/47/556714147.db2.gz NNPSBUDEPUKHJR-URXFXBBRSA-N 1 2 446.494 4.067 40 0 IIABLO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccccc1OC(F)F ZINC000257275019 556714151 /nfs/dbraw/zinc/71/41/51/556714151.db2.gz NNPSBUDEPUKHJR-URXFXBBRSA-N 1 2 446.494 4.067 40 0 IIABLO Fc1ccccc1OCCc1cc([C@@H]2C[N@H+](Cc3ccnc4ccccc34)CCO2)n[nH]1 ZINC000257279362 556714601 /nfs/dbraw/zinc/71/46/01/556714601.db2.gz OGGDNYJJJVIASL-VWLOTQADSA-N 1 2 432.499 4.292 40 0 IIABLO Fc1ccccc1OCCc1cc([C@@H]2C[N@@H+](Cc3ccnc4ccccc34)CCO2)n[nH]1 ZINC000257279362 556714603 /nfs/dbraw/zinc/71/46/03/556714603.db2.gz OGGDNYJJJVIASL-VWLOTQADSA-N 1 2 432.499 4.292 40 0 IIABLO COc1ccccc1-c1cccc(CC2(C(=O)NCCCCn3cc[nH+]c3)CCOCC2)c1 ZINC000257288760 556715996 /nfs/dbraw/zinc/71/59/96/556715996.db2.gz PVNDWQNGFVBZIL-UHFFFAOYSA-N 1 2 447.579 4.495 40 0 IIABLO Cc1cccnc1[C@H](O)c1cccc(F)c1N1CC[NH+](Cc2ccc(F)cc2F)CC1 ZINC000019237684 556722878 /nfs/dbraw/zinc/72/28/78/556722878.db2.gz KPCNOAGBVHMANS-XMMPIXPASA-N 1 2 427.470 4.211 40 0 IIABLO Cc1ccc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)n2C)cc1Cl ZINC000000929953 556755772 /nfs/dbraw/zinc/75/57/72/556755772.db2.gz MPGXOYFLGQGFSZ-UHFFFAOYSA-N 1 2 440.960 4.169 40 0 IIABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@H]1c1nc(N(C)C)ncc1-c1ccccc1 ZINC000019689891 556844933 /nfs/dbraw/zinc/84/49/33/556844933.db2.gz QDUQHWLOUGHGIQ-NRFANRHFSA-N 1 2 440.551 4.072 40 0 IIABLO Cc1nn(C)cc1C[N@@H+]1CCC[C@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)C(=O)CC2 ZINC000019740664 556881259 /nfs/dbraw/zinc/88/12/59/556881259.db2.gz OTFBZCMSVDZQRL-QFIPXVFZSA-N 1 2 436.604 4.024 40 0 IIABLO Cc1nn(C)cc1C[N@H+]1CCC[C@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)C(=O)CC2 ZINC000019740664 556881263 /nfs/dbraw/zinc/88/12/63/556881263.db2.gz OTFBZCMSVDZQRL-QFIPXVFZSA-N 1 2 436.604 4.024 40 0 IIABLO CC(=O)Nc1ccc(C[N@H+]2CCCC[C@H]2c2nc(C)c3c(n2)N(CC(C)C)C(=O)CC3)cc1 ZINC000019740834 556881762 /nfs/dbraw/zinc/88/17/62/556881762.db2.gz NYAWGZFIUNHMCD-QHCPKHFHSA-N 1 2 449.599 4.406 40 0 IIABLO CC(=O)Nc1ccc(C[N@@H+]2CCCC[C@H]2c2nc(C)c3c(n2)N(CC(C)C)C(=O)CC3)cc1 ZINC000019740834 556881765 /nfs/dbraw/zinc/88/17/65/556881765.db2.gz NYAWGZFIUNHMCD-QHCPKHFHSA-N 1 2 449.599 4.406 40 0 IIABLO CC(C)CNC(=O)c1cc([C@@H]2C[N@H+](Cc3c[nH]nc3C(C)(C)C)CCO2)nc2ccccc21 ZINC000019762415 556906969 /nfs/dbraw/zinc/90/69/69/556906969.db2.gz XJPXSRVSVOJUOE-QHCPKHFHSA-N 1 2 449.599 4.215 40 0 IIABLO CC(C)CNC(=O)c1cc([C@@H]2C[N@@H+](Cc3c[nH]nc3C(C)(C)C)CCO2)nc2ccccc21 ZINC000019762415 556906971 /nfs/dbraw/zinc/90/69/71/556906971.db2.gz XJPXSRVSVOJUOE-QHCPKHFHSA-N 1 2 449.599 4.215 40 0 IIABLO CCn1nc(C)c(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)NCc3ccccc3)c(C)n2)c1C ZINC000019764289 556908699 /nfs/dbraw/zinc/90/86/99/556908699.db2.gz LXYMZAVIFDFJHA-DEOSSOPVSA-N 1 2 446.599 4.275 40 0 IIABLO CCn1nc(C)c(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)NCc3ccccc3)c(C)n2)c1C ZINC000019764289 556908702 /nfs/dbraw/zinc/90/87/02/556908702.db2.gz LXYMZAVIFDFJHA-DEOSSOPVSA-N 1 2 446.599 4.275 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+]3Cc3ccc(F)cc3)nn2c1C ZINC000072351273 556920722 /nfs/dbraw/zinc/92/07/22/556920722.db2.gz OTMUFAIHMKLQCX-QHCPKHFHSA-N 1 2 437.563 4.281 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@H+]3Cc3ccc(F)cc3)nn2c1C ZINC000072351273 556920726 /nfs/dbraw/zinc/92/07/26/556920726.db2.gz OTMUFAIHMKLQCX-QHCPKHFHSA-N 1 2 437.563 4.281 40 0 IIABLO Cc1cccc(Nc2ccc([C@@H]3CCCN3C(=O)COc3ccc4c(c3)OCCO4)nc2)[nH+]1 ZINC000072353104 556925365 /nfs/dbraw/zinc/92/53/65/556925365.db2.gz AHBGRWRTHMKPRW-NRFANRHFSA-N 1 2 446.507 4.042 40 0 IIABLO Cc1nc(NC(=O)C[N@@H+]2CCC[C@@H](c3ccc(Nc4cccc(C)n4)cn3)C2)sc1C ZINC000072353318 556926271 /nfs/dbraw/zinc/92/62/71/556926271.db2.gz AOLQKZNLDKNJQJ-GOSISDBHSA-N 1 2 436.585 4.420 40 0 IIABLO Cc1nc(NC(=O)C[N@H+]2CCC[C@@H](c3ccc(Nc4cccc(C)n4)cn3)C2)sc1C ZINC000072353318 556926272 /nfs/dbraw/zinc/92/62/72/556926272.db2.gz AOLQKZNLDKNJQJ-GOSISDBHSA-N 1 2 436.585 4.420 40 0 IIABLO COc1ccccc1S(=O)(=O)N1CCC[C@@H](c2ccc(Nc3cccc(C)[nH+]3)cn2)C1 ZINC000072353468 556926800 /nfs/dbraw/zinc/92/68/00/556926800.db2.gz IJPWGMVOSJXIDC-GOSISDBHSA-N 1 2 438.553 4.106 40 0 IIABLO CCc1nnc(Nc2cccc(C3CC[NH+](CC(=O)Nc4ccccc4F)CC3)n2)s1 ZINC000072376140 556954323 /nfs/dbraw/zinc/95/43/23/556954323.db2.gz FKKDEITXTWSZRQ-UHFFFAOYSA-N 1 2 440.548 4.196 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3cccc(C)c3)cc2)N2NC=NC2=[NH+]1 ZINC000409173842 556984747 /nfs/dbraw/zinc/98/47/47/556984747.db2.gz NXBXKTCEQOYMAI-QHCPKHFHSA-N 1 2 432.524 4.451 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3cccc(C)c3)cc2)N2NC=[NH+]C2=N1 ZINC000409173842 556984748 /nfs/dbraw/zinc/98/47/48/556984748.db2.gz NXBXKTCEQOYMAI-QHCPKHFHSA-N 1 2 432.524 4.451 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3F)cc2)N2NC=NC2=[NH+]1 ZINC000409175900 556985709 /nfs/dbraw/zinc/98/57/09/556985709.db2.gz DJJYFAXMCFWHTC-JOCHJYFZSA-N 1 2 436.487 4.281 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3F)cc2)N2NC=[NH+]C2=N1 ZINC000409175900 556985712 /nfs/dbraw/zinc/98/57/12/556985712.db2.gz DJJYFAXMCFWHTC-JOCHJYFZSA-N 1 2 436.487 4.281 40 0 IIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006197975 557149672 /nfs/dbraw/zinc/14/96/72/557149672.db2.gz KFBGSPYRDZFPJT-QHCPKHFHSA-N 1 2 434.588 4.404 40 0 IIABLO CCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000057670981 557257015 /nfs/dbraw/zinc/25/70/15/557257015.db2.gz PLHSUVDDOICXIP-QHCPKHFHSA-N 1 2 434.588 4.010 40 0 IIABLO Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)C3)c(-c3cccnc3)c2c1 ZINC000019220249 557497786 /nfs/dbraw/zinc/49/77/86/557497786.db2.gz QBMLGKPBXARUED-RZUBCFFCSA-N 1 2 446.595 4.354 40 0 IIABLO Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C[N@H+]4C[C@@H](C)O[C@@H](C)C4)C3)c(-c3cccnc3)c2c1 ZINC000019220249 557497790 /nfs/dbraw/zinc/49/77/90/557497790.db2.gz QBMLGKPBXARUED-RZUBCFFCSA-N 1 2 446.595 4.354 40 0 IIABLO c1ccc(N2CC[NH+]([C@@H](c3nnnn3C3CCCC3)c3ccc4ncccc4c3)CC2)cc1 ZINC000019372960 557498896 /nfs/dbraw/zinc/49/88/96/557498896.db2.gz DVKWFKQGGRFKGK-RUZDIDTESA-N 1 2 439.567 4.248 40 0 IIABLO CC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(F)cc3)no2)cc1 ZINC000015676070 560094610 /nfs/dbraw/zinc/09/46/10/560094610.db2.gz RGEBTPUHQBJGRA-FQEVSTJZSA-N 1 2 446.442 4.133 40 0 biogenic,in-vitro IIABLO CC(=O)c1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(F)cc3)no2)cc1 ZINC000015676070 560094611 /nfs/dbraw/zinc/09/46/11/560094611.db2.gz RGEBTPUHQBJGRA-FQEVSTJZSA-N 1 2 446.442 4.133 40 0 biogenic,in-vitro IIABLO COc1cccc(C(=O)N2CCC(Cc3cc[nH+]c(C)c3)CC2)c1OCc1ccccn1 ZINC000257221274 568674950 /nfs/dbraw/zinc/67/49/50/568674950.db2.gz DOGLQJNAKASAEG-UHFFFAOYSA-N 1 2 431.536 4.468 40 0 IIABLO Cc1ccc2c(c1)OC1(CC[NH+](Cc3ccc(S(C)(=O)=O)cc3)CC1)[C@H]1CCCO[C@H]21 ZINC000257223595 568675961 /nfs/dbraw/zinc/67/59/61/568675961.db2.gz DYBBMHVVAKTWMD-LADGPHEKSA-N 1 2 441.593 4.293 40 0 IIABLO C[N@H+](CC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccn1 ZINC000257227532 568677835 /nfs/dbraw/zinc/67/78/35/568677835.db2.gz FPUHNOQPADVIME-QFIPXVFZSA-N 1 2 438.959 4.499 40 0 IIABLO C[N@@H+](CC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccn1 ZINC000257227532 568677837 /nfs/dbraw/zinc/67/78/37/568677837.db2.gz FPUHNOQPADVIME-QFIPXVFZSA-N 1 2 438.959 4.499 40 0 IIABLO CC(=O)N1CC[C@H](c2n[nH]cc2-c2cc[nH+]c(NCc3ccccc3OCC(C)C)c2)C1 ZINC000257228823 568678479 /nfs/dbraw/zinc/67/84/79/568678479.db2.gz FVKBJAWGCQNQPW-NRFANRHFSA-N 1 2 433.556 4.454 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257243542 568685593 /nfs/dbraw/zinc/68/55/93/568685593.db2.gz IHLNHEZMJAOZLI-VWLOTQADSA-N 1 2 439.531 4.071 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257243542 568685595 /nfs/dbraw/zinc/68/55/95/568685595.db2.gz IHLNHEZMJAOZLI-VWLOTQADSA-N 1 2 439.531 4.071 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1cccnc1 ZINC000257255082 568690929 /nfs/dbraw/zinc/69/09/29/568690929.db2.gz KGAYBOUTAPMVJE-FQEVSTJZSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1cccnc1 ZINC000257255082 568690933 /nfs/dbraw/zinc/69/09/33/568690933.db2.gz KGAYBOUTAPMVJE-FQEVSTJZSA-N 1 2 438.959 4.152 40 0 IIABLO CCn1c(CN2CCO[C@H](c3cc(Nc4ccccn4)cc(C)[nH+]3)C2)nc2ccccc21 ZINC000257271252 568698221 /nfs/dbraw/zinc/69/82/21/568698221.db2.gz MXOBRJIQNAYAKY-QHCPKHFHSA-N 1 2 428.540 4.472 40 0 IIABLO Cc1cc(Nc2cc(NC3CCN(C(=O)c4cccc(Cl)c4F)CC3)[nH+]c(C)n2)n[nH]1 ZINC000257301713 568712234 /nfs/dbraw/zinc/71/22/34/568712234.db2.gz RZPFZIXKRRTWGM-UHFFFAOYSA-N 1 2 443.914 4.069 40 0 IIABLO COc1ccc(CNc2cc(-c3c[nH]nc3[C@H]3CCN(C(C)=O)C3)cc[nH+]2)cc1OC(C)C ZINC000257310728 568715684 /nfs/dbraw/zinc/71/56/84/568715684.db2.gz UGHDRUXQEQPXQB-FQEVSTJZSA-N 1 2 449.555 4.215 40 0 IIABLO COc1ccc(CNc2cc(-c3c[nH]nc3[C@@H]3CCN(C(C)=O)C3)cc[nH+]2)cc1OC(C)C ZINC000257310729 568715742 /nfs/dbraw/zinc/71/57/42/568715742.db2.gz UGHDRUXQEQPXQB-HXUWFJFHSA-N 1 2 449.555 4.215 40 0 IIABLO COc1cc2c(cc1C[N@@H+]1CCO[C@H](c3cccc(Nc4nnc(C)s4)n3)C1)CCC2 ZINC000257329173 568723953 /nfs/dbraw/zinc/72/39/53/568723953.db2.gz XIUQWFKOFSICSW-NRFANRHFSA-N 1 2 437.569 4.056 40 0 IIABLO COc1cc2c(cc1C[N@H+]1CCO[C@H](c3cccc(Nc4nnc(C)s4)n3)C1)CCC2 ZINC000257329173 568723954 /nfs/dbraw/zinc/72/39/54/568723954.db2.gz XIUQWFKOFSICSW-NRFANRHFSA-N 1 2 437.569 4.056 40 0 IIABLO CN(C)c1cc([C@@H]2CCCN(C(=O)C3(Cc4ccccc4F)CCOCC3)C2)cc[nH+]1 ZINC000257330827 568724691 /nfs/dbraw/zinc/72/46/91/568724691.db2.gz XQFMVLHJMOGJQQ-OAQYLSRUSA-N 1 2 425.548 4.032 40 0 IIABLO CCCCOc1ccc(NC(=O)C[N@@H+]2CC[C@](C)(O)[C@@H](Oc3cccc(Cl)c3)C2)cc1 ZINC000257335019 568726454 /nfs/dbraw/zinc/72/64/54/568726454.db2.gz YIIZSNIZRBJVDV-UPVQGACJSA-N 1 2 446.975 4.362 40 0 IIABLO CCCCOc1ccc(NC(=O)C[N@H+]2CC[C@](C)(O)[C@@H](Oc3cccc(Cl)c3)C2)cc1 ZINC000257335019 568726456 /nfs/dbraw/zinc/72/64/56/568726456.db2.gz YIIZSNIZRBJVDV-UPVQGACJSA-N 1 2 446.975 4.362 40 0 IIABLO Cc1c(C[N@@H+]2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)cnn1C ZINC000257341758 568729438 /nfs/dbraw/zinc/72/94/38/568729438.db2.gz ZLWMUALKIOQFNU-JOCHJYFZSA-N 1 2 430.474 4.307 40 0 IIABLO Cc1c(C[N@H+]2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)cnn1C ZINC000257341758 568729439 /nfs/dbraw/zinc/72/94/39/568729439.db2.gz ZLWMUALKIOQFNU-JOCHJYFZSA-N 1 2 430.474 4.307 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc(F)cc2)o1 ZINC000261361844 568732939 /nfs/dbraw/zinc/73/29/39/568732939.db2.gz CKDWQHUWFLPWDY-QFIPXVFZSA-O 1 2 449.487 4.171 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(OCC)c1 ZINC000261366394 568733798 /nfs/dbraw/zinc/73/37/98/568733798.db2.gz ZKJFULQGNDLMLC-FQEVSTJZSA-O 1 2 425.534 4.106 40 0 IIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1sccc1C ZINC000261365630 568733924 /nfs/dbraw/zinc/73/39/24/568733924.db2.gz UHSKQBIJWRTNOX-HXUWFJFHSA-O 1 2 427.575 4.312 40 0 IIABLO Cc1nc(C[N@@H+]2CCOC[C@@H](C(=O)NCc3cccs3)[C@@H]2c2ccccc2)cs1 ZINC000306141427 568772147 /nfs/dbraw/zinc/77/21/47/568772147.db2.gz VVRNGQQVUNBMRS-RTWAWAEBSA-N 1 2 427.595 4.019 40 0 IIABLO Cc1nc(C[N@H+]2CCOC[C@@H](C(=O)NCc3cccs3)[C@@H]2c2ccccc2)cs1 ZINC000306141427 568772150 /nfs/dbraw/zinc/77/21/50/568772150.db2.gz VVRNGQQVUNBMRS-RTWAWAEBSA-N 1 2 427.595 4.019 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000229839310 569184937 /nfs/dbraw/zinc/18/49/37/569184937.db2.gz VYAFFYLZRKSQRP-WAIKUNEKSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000229839310 569184938 /nfs/dbraw/zinc/18/49/38/569184938.db2.gz VYAFFYLZRKSQRP-WAIKUNEKSA-N 1 2 434.588 4.458 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@@H+]1CCO[C@H](c2nccnc2-c2ccccc2F)C1 ZINC000019693401 569228855 /nfs/dbraw/zinc/22/88/55/569228855.db2.gz JPXQDGCGWBOGIV-QHCPKHFHSA-N 1 2 443.526 4.470 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@H+]1CCO[C@H](c2nccnc2-c2ccccc2F)C1 ZINC000019693401 569228856 /nfs/dbraw/zinc/22/88/56/569228856.db2.gz JPXQDGCGWBOGIV-QHCPKHFHSA-N 1 2 443.526 4.470 40 0 IIABLO CC[C@H](Oc1ccc2ccccc2c1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020460293 522875674 /nfs/dbraw/zinc/87/56/74/522875674.db2.gz VVDAKSZFLWIHSE-QHCPKHFHSA-N 1 2 432.520 4.070 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@@H+](CC(=O)N(C(C)C)C(C)C)C3)c(=O)c2c1C ZINC000012184152 526889286 /nfs/dbraw/zinc/88/92/86/526889286.db2.gz GFGMGMPEPQFRDB-IBGZPJMESA-N 1 2 446.661 4.481 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@H+](CC(=O)N(C(C)C)C(C)C)C3)c(=O)c2c1C ZINC000012184152 526889297 /nfs/dbraw/zinc/88/92/97/526889297.db2.gz GFGMGMPEPQFRDB-IBGZPJMESA-N 1 2 446.661 4.481 40 0 IIABLO Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408674715 556065764 /nfs/dbraw/zinc/06/57/64/556065764.db2.gz BNLMHOYFRQKWAI-UHFFFAOYSA-N 1 2 437.543 4.442 40 0 IIABLO Cn1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)c2ccccc21 ZINC000408713264 556129791 /nfs/dbraw/zinc/12/97/91/556129791.db2.gz QPKWCFHYUKGHKA-UHFFFAOYSA-N 1 2 437.543 4.086 40 0 IIABLO C[C@@H](C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cc[nH+]c1 ZINC000019078416 556695584 /nfs/dbraw/zinc/69/55/84/556695584.db2.gz SXUDVIRELYDJDL-UONOGXRCSA-N 1 2 435.475 4.388 40 0 IIABLO COCCOc1ccc(C[N@@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1 ZINC000019116889 556700282 /nfs/dbraw/zinc/70/02/82/556700282.db2.gz RGZHFRYDNWLACB-IBGZPJMESA-N 1 2 434.462 4.419 40 0 IIABLO COCCOc1ccc(C[N@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1 ZINC000019116889 556700283 /nfs/dbraw/zinc/70/02/83/556700283.db2.gz RGZHFRYDNWLACB-IBGZPJMESA-N 1 2 434.462 4.419 40 0 IIABLO COCCC[NH2+][C@@H]1c2cc(-c3ccccc3)cnc2Sc2nc(-c3cccnc3)nn21 ZINC000019593319 556829694 /nfs/dbraw/zinc/82/96/94/556829694.db2.gz SKWZHXLBTRGCAZ-NRFANRHFSA-N 1 2 430.537 4.040 40 0 IIABLO Cc1cc(NC(=O)C[N@@H+]2CCC[C@H](c3ccc(Cc4c(F)cccc4F)cn3)C2)no1 ZINC000019688142 556842764 /nfs/dbraw/zinc/84/27/64/556842764.db2.gz YUWKDXUGCRKHIZ-KRWDZBQOSA-N 1 2 426.467 4.065 40 0 IIABLO Cc1cc(NC(=O)C[N@H+]2CCC[C@H](c3ccc(Cc4c(F)cccc4F)cn3)C2)no1 ZINC000019688142 556842767 /nfs/dbraw/zinc/84/27/67/556842767.db2.gz YUWKDXUGCRKHIZ-KRWDZBQOSA-N 1 2 426.467 4.065 40 0 IIABLO CC(=O)Nc1ccc(C[N@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)cc1 ZINC000019741823 556885016 /nfs/dbraw/zinc/88/50/16/556885016.db2.gz BYIUHVKHVZFARR-HSZRJFAPSA-N 1 2 449.599 4.406 40 0 IIABLO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)cc1 ZINC000019741823 556885020 /nfs/dbraw/zinc/88/50/20/556885020.db2.gz BYIUHVKHVZFARR-HSZRJFAPSA-N 1 2 449.599 4.406 40 0 IIABLO CCn1nc(C)c(C[N@@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)c1C ZINC000019742122 556885989 /nfs/dbraw/zinc/88/59/89/556885989.db2.gz FFHLPGAKYYMUOE-JOCHJYFZSA-N 1 2 438.620 4.281 40 0 IIABLO CCn1nc(C)c(C[N@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)c1C ZINC000019742122 556885992 /nfs/dbraw/zinc/88/59/92/556885992.db2.gz FFHLPGAKYYMUOE-JOCHJYFZSA-N 1 2 438.620 4.281 40 0 IIABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@H](c2ccc(Nc3ncccc3C)cn2)C1 ZINC000072353493 556927073 /nfs/dbraw/zinc/92/70/73/556927073.db2.gz UVNHCUBYEJNJJO-FQEVSTJZSA-N 1 2 440.551 4.433 40 0 IIABLO O=C(C[N@H+]1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1)Nc1nccs1 ZINC000072359423 556932541 /nfs/dbraw/zinc/93/25/41/556932541.db2.gz XFKXBWNEHXWGJP-OAHLLOKOSA-N 1 2 447.486 4.437 40 0 IIABLO O=C(C[N@@H+]1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1)Nc1nccs1 ZINC000072359423 556932545 /nfs/dbraw/zinc/93/25/45/556932545.db2.gz XFKXBWNEHXWGJP-OAHLLOKOSA-N 1 2 447.486 4.437 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2cn(C)c3cc(OC)ccc23)CCO1 ZINC000072370214 556934072 /nfs/dbraw/zinc/93/40/72/556934072.db2.gz SFIBVNMENRWJIT-OAQYLSRUSA-N 1 2 449.576 4.335 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2cn(C)c3cc(OC)ccc23)CCO1 ZINC000072370214 556934076 /nfs/dbraw/zinc/93/40/76/556934076.db2.gz SFIBVNMENRWJIT-OAQYLSRUSA-N 1 2 449.576 4.335 40 0 IIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057608695 557254860 /nfs/dbraw/zinc/25/48/60/557254860.db2.gz YWVWXEASWFCSAU-HSZRJFAPSA-N 1 2 444.583 4.498 40 0 IIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057608695 557254867 /nfs/dbraw/zinc/25/48/67/557254867.db2.gz YWVWXEASWFCSAU-HSZRJFAPSA-N 1 2 444.583 4.498 40 0 IIABLO Cc1ccc(C(=O)N2CCc3cc(-c4csc(NC(=O)C[NH+]5CCCC5)n4)ccc32)cc1 ZINC000013564965 557341687 /nfs/dbraw/zinc/34/16/87/557341687.db2.gz LTAMFHZZYVQVDL-UHFFFAOYSA-N 1 2 446.576 4.356 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1 ZINC000019221953 557498006 /nfs/dbraw/zinc/49/80/06/557498006.db2.gz WKWHORVLAWUVDX-DEOSSOPVSA-N 1 2 440.551 4.086 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1 ZINC000019221953 557498009 /nfs/dbraw/zinc/49/80/09/557498009.db2.gz WKWHORVLAWUVDX-DEOSSOPVSA-N 1 2 440.551 4.086 40 0 IIABLO CC(C)OCCCNC(=S)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019646459 557505189 /nfs/dbraw/zinc/50/51/89/557505189.db2.gz UECZOPCZLARECE-UHFFFAOYSA-N 1 2 447.595 4.361 40 0 IIABLO Cc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(I)c1 ZINC000225022790 557678941 /nfs/dbraw/zinc/67/89/41/557678941.db2.gz PCKGYXLKXPWVHA-VMPITWQZSA-N 1 2 446.332 4.071 40 0 IIABLO O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1)C1(c2ccccc2F)CCCCC1 ZINC000225544948 557739613 /nfs/dbraw/zinc/73/96/13/557739613.db2.gz AUVYHEUKXWDQJA-UHFFFAOYSA-N 1 2 426.532 4.377 40 0 IIABLO S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1CCC[NH+]1CCOCC1 ZINC000223199451 568626693 /nfs/dbraw/zinc/62/66/93/568626693.db2.gz GHGIWSLDESQZOR-DNQXCXABSA-N 1 2 448.592 4.036 40 0 IIABLO Cc1cc(CC2CCN(C(=O)C3(C)CCN(C(=O)c4ccccc4F)CC3)CC2)cc[nH+]1 ZINC000257200980 568665358 /nfs/dbraw/zinc/66/53/58/568665358.db2.gz AFQBFJYJBRMLOE-UHFFFAOYSA-N 1 2 437.559 4.253 40 0 IIABLO C[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257202003 568666196 /nfs/dbraw/zinc/66/61/96/568666196.db2.gz AKAUULDCHZVSMN-ICSRJNTNSA-N 1 2 442.865 4.202 40 0 IIABLO CCc1nnc(Nc2cc(C)[nH+]c([C@H]3CN(C(=O)CC4CCCCC4)CCO3)c2)s1 ZINC000257216333 568672658 /nfs/dbraw/zinc/67/26/58/568672658.db2.gz CUCAMGCPHDLFQP-LJQANCHMSA-N 1 2 429.590 4.418 40 0 IIABLO C[C@]1(O)CC[N@H+](CC(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257232477 568680111 /nfs/dbraw/zinc/68/01/11/568680111.db2.gz GLAFKOIARLWOBV-ICSRJNTNSA-N 1 2 442.865 4.202 40 0 IIABLO C[C@]1(O)CC[N@@H+](CC(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257232477 568680115 /nfs/dbraw/zinc/68/01/15/568680115.db2.gz GLAFKOIARLWOBV-ICSRJNTNSA-N 1 2 442.865 4.202 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@@H]2C[N@H+](Cc3ccc4c(c3)CC(C)(C)O4)CCO2)n1 ZINC000257234808 568681332 /nfs/dbraw/zinc/68/13/32/568681332.db2.gz GVDYRZWWHUUGQK-NRFANRHFSA-N 1 2 437.569 4.272 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@@H]2C[N@@H+](Cc3ccc4c(c3)CC(C)(C)O4)CCO2)n1 ZINC000257234808 568681333 /nfs/dbraw/zinc/68/13/33/568681333.db2.gz GVDYRZWWHUUGQK-NRFANRHFSA-N 1 2 437.569 4.272 40 0 IIABLO COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)Cn4c(C)[nH+]c5ccccc54)C3)o2)c1 ZINC000257250425 568688798 /nfs/dbraw/zinc/68/87/98/568688798.db2.gz JMLVWINDMUUHRZ-HXUWFJFHSA-N 1 2 444.535 4.338 40 0 IIABLO CC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(Oc4ncccn4)c3)CC[N@@H+]2C)cc1 ZINC000257263893 568694793 /nfs/dbraw/zinc/69/47/93/568694793.db2.gz LRWZNGCDACTGHG-HSZRJFAPSA-N 1 2 432.524 4.185 40 0 IIABLO CC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(Oc4ncccn4)c3)CC[N@H+]2C)cc1 ZINC000257263893 568694797 /nfs/dbraw/zinc/69/47/97/568694797.db2.gz LRWZNGCDACTGHG-HSZRJFAPSA-N 1 2 432.524 4.185 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@H]2C[N@H+](Cc3cn(C)c4ccc(F)cc34)CCO2)n1 ZINC000257269757 568697613 /nfs/dbraw/zinc/69/76/13/568697613.db2.gz MRGFINIADASVHF-OAQYLSRUSA-N 1 2 438.532 4.189 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@H]2C[N@@H+](Cc3cn(C)c4ccc(F)cc34)CCO2)n1 ZINC000257269757 568697615 /nfs/dbraw/zinc/69/76/15/568697615.db2.gz MRGFINIADASVHF-OAQYLSRUSA-N 1 2 438.532 4.189 40 0 IIABLO CN(C)c1cc([C@@H]2CCCN2C(=O)C2(C)CCN(C(=O)CCc3ccccc3)CC2)cc[nH+]1 ZINC000257273610 568699174 /nfs/dbraw/zinc/69/91/74/568699174.db2.gz NHKGAUGQKSDGBR-QHCPKHFHSA-N 1 2 448.611 4.073 40 0 IIABLO FC(F)(F)c1ccc(OCCc2cc([C@@H]3C[N@H+](Cc4ccccn4)CCO3)[nH]n2)cc1 ZINC000257275316 568699918 /nfs/dbraw/zinc/69/99/18/568699918.db2.gz NOVXNFDUVZOYAO-NRFANRHFSA-N 1 2 432.446 4.019 40 0 IIABLO FC(F)(F)c1ccc(OCCc2cc([C@@H]3C[N@@H+](Cc4ccccn4)CCO3)[nH]n2)cc1 ZINC000257275316 568699919 /nfs/dbraw/zinc/69/99/19/568699919.db2.gz NOVXNFDUVZOYAO-NRFANRHFSA-N 1 2 432.446 4.019 40 0 IIABLO CCn1c(CN2CCO[C@@H](c3ccc(Nc4[nH+]cccc4C)cn3)C2)nc2ccccc21 ZINC000257306740 568714066 /nfs/dbraw/zinc/71/40/66/568714066.db2.gz SVQHRVZOGIHNGM-HSZRJFAPSA-N 1 2 428.540 4.472 40 0 IIABLO COc1ccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3Cn3cc[nH+]c3)n2)cc1 ZINC000257324907 568722330 /nfs/dbraw/zinc/72/23/30/568722330.db2.gz WQRYJMXGGQOERL-XMMPIXPASA-N 1 2 439.519 4.374 40 0 IIABLO CN(C)c1cc([C@H]2CCCN(C(=O)C3(Cc4ccccc4F)CCOCC3)C2)cc[nH+]1 ZINC000257330826 568724777 /nfs/dbraw/zinc/72/47/77/568724777.db2.gz XQFMVLHJMOGJQQ-NRFANRHFSA-N 1 2 425.548 4.032 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1F ZINC000261362810 568733258 /nfs/dbraw/zinc/73/32/58/568733258.db2.gz FFNVIFDMJWNCNI-JOCHJYFZSA-O 1 2 439.536 4.472 40 0 IIABLO Cc1nc2c(n1CC1CC1)C[N@H+](Cc1ccccc1F)CC21CCN(c2ncccn2)CC1 ZINC000306131366 568766639 /nfs/dbraw/zinc/76/66/39/568766639.db2.gz KCNUMHDXVDBLLJ-UHFFFAOYSA-N 1 2 446.574 4.085 40 0 IIABLO Cc1nc2c(n1CC1CC1)C[N@@H+](Cc1ccccc1F)CC21CCN(c2ncccn2)CC1 ZINC000306131366 568766641 /nfs/dbraw/zinc/76/66/41/568766641.db2.gz KCNUMHDXVDBLLJ-UHFFFAOYSA-N 1 2 446.574 4.085 40 0 IIABLO Cc1[nH+]c2c(n1CC1CC1)CN(Cc1ccccc1F)CC21CCN(c2ncccn2)CC1 ZINC000306131366 568766643 /nfs/dbraw/zinc/76/66/43/568766643.db2.gz KCNUMHDXVDBLLJ-UHFFFAOYSA-N 1 2 446.574 4.085 40 0 IIABLO CNc1nc(Nc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328999280 568808892 /nfs/dbraw/zinc/80/88/92/568808892.db2.gz JVUHUAOTNQEYSU-UHFFFAOYSA-N 1 2 439.235 4.434 40 0 IIABLO OCCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccc2)[nH+]1 ZINC000329014360 568809207 /nfs/dbraw/zinc/80/92/07/568809207.db2.gz MVDLKMUUWMYRME-UHFFFAOYSA-N 1 2 442.363 4.173 40 0 IIABLO CCOc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3NCC[NH+]2CCOCC2)cc1 ZINC000024102743 568860657 /nfs/dbraw/zinc/86/06/57/568860657.db2.gz CUZJAIZGGSUTGS-UHFFFAOYSA-N 1 2 443.551 4.230 40 0 IIABLO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000195529301 569140284 /nfs/dbraw/zinc/14/02/84/569140284.db2.gz KWVQAKUXHIUMNS-YNIGFRRXSA-N 1 2 447.624 4.451 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2cn(C)c3ccc(F)cc23)CCO1 ZINC000019697587 569230046 /nfs/dbraw/zinc/23/00/46/569230046.db2.gz WROBWMWDZMOUFP-HXUWFJFHSA-N 1 2 437.540 4.465 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2cn(C)c3ccc(F)cc23)CCO1 ZINC000019697587 569230047 /nfs/dbraw/zinc/23/00/47/569230047.db2.gz WROBWMWDZMOUFP-HXUWFJFHSA-N 1 2 437.540 4.465 40 0 IIABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2c[nH]nc2C(C)(C)C)CCO1 ZINC000019703192 569232790 /nfs/dbraw/zinc/23/27/90/569232790.db2.gz MEOZKXMELIUPEN-QGZVFWFLSA-N 1 2 441.601 4.029 40 0 IIABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2c[nH]nc2C(C)(C)C)CCO1 ZINC000019703192 569232791 /nfs/dbraw/zinc/23/27/91/569232791.db2.gz MEOZKXMELIUPEN-QGZVFWFLSA-N 1 2 441.601 4.029 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2cccc3ncccc23)CCO1 ZINC000019703316 569233058 /nfs/dbraw/zinc/23/30/58/569233058.db2.gz GJCJDLYLTRWNBI-FQEVSTJZSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2cccc3ncccc23)CCO1 ZINC000019703316 569233059 /nfs/dbraw/zinc/23/30/59/569233059.db2.gz GJCJDLYLTRWNBI-FQEVSTJZSA-N 1 2 432.549 4.120 40 0 IIABLO CC(=O)N[C@@H]1C[C@H](C(C)C)O[C@H](c2cccc(NC(=O)Cn3c(C)[nH+]c4ccccc43)c2)C1 ZINC000019712240 569235361 /nfs/dbraw/zinc/23/53/61/569235361.db2.gz UFGYSGBEQXKGQR-SDUSCBPUSA-N 1 2 448.567 4.364 40 0 IIABLO COc1ccc(OC)c(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000020241825 569241183 /nfs/dbraw/zinc/24/11/83/569241183.db2.gz BHZYVDYNNPZKDO-UHFFFAOYSA-N 1 2 445.563 4.274 40 0 IIABLO CC(=O)[C@H]1[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000009318566 569295477 /nfs/dbraw/zinc/29/54/77/569295477.db2.gz IRFGYOQMQZJKTO-LWYYNNOASA-N 1 2 427.287 4.098 40 0 IIABLO CC(=O)[C@H]1[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000009318566 569295479 /nfs/dbraw/zinc/29/54/79/569295479.db2.gz IRFGYOQMQZJKTO-LWYYNNOASA-N 1 2 427.287 4.098 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(OC)c(O)c1 ZINC000261363233 569315609 /nfs/dbraw/zinc/31/56/09/569315609.db2.gz QCSLNVCNIKSOII-HXUWFJFHSA-O 1 2 425.534 4.106 40 0 IIABLO Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@H]3c2ccc(O)cc2)cc1 ZINC000261365271 569315894 /nfs/dbraw/zinc/31/58/94/569315894.db2.gz RABVZOFUHHIQKC-JOCHJYFZSA-O 1 2 429.525 4.415 40 0 IIABLO CC(C)n1c2ccccc2nc1C[N@@H+]1CCO[C@]2(C1)CC=CCN(Cc1ccccc1)C2=O ZINC000019704479 569327435 /nfs/dbraw/zinc/32/74/35/569327435.db2.gz LZUWMYOOEQHCPI-MHZLTWQESA-N 1 2 444.579 4.177 40 0 IIABLO CC(C)n1c2ccccc2nc1C[N@H+]1CCO[C@]2(C1)CC=CCN(Cc1ccccc1)C2=O ZINC000019704479 569327437 /nfs/dbraw/zinc/32/74/37/569327437.db2.gz LZUWMYOOEQHCPI-MHZLTWQESA-N 1 2 444.579 4.177 40 0 IIABLO c1cc(-c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc5c(c4)OCO5)n3)cn2)ccn1 ZINC000049155492 291386259 /nfs/dbraw/zinc/38/62/59/291386259.db2.gz DMTRYRJGXQWFLA-FQEVSTJZSA-N 1 2 427.464 4.259 40 0 biogenic,in-vitro IIABLO c1cc(-c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc5c(c4)OCO5)n3)cn2)ccn1 ZINC000049155492 291386262 /nfs/dbraw/zinc/38/62/62/291386262.db2.gz DMTRYRJGXQWFLA-FQEVSTJZSA-N 1 2 427.464 4.259 40 0 biogenic,in-vitro IIABLO COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@@H]21 ZINC000033933791 525532621 /nfs/dbraw/zinc/53/26/21/525532621.db2.gz UXZOQOXHDQJUIB-LENLALOCSA-N 1 2 427.585 4.185 40 0 IIABLO c1ccc2[nH]c(N(C[C@@H]3CCCO3)Cn3c4ccccc4[nH+]c3NC[C@@H]3CCCO3)nc2c1 ZINC000020635025 526500790 /nfs/dbraw/zinc/50/07/90/526500790.db2.gz VZOARRZNRMDKQP-OALUTQOASA-N 1 2 446.555 4.147 40 0 IIABLO Cc1sc(NC(=O)C[NH+]2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C ZINC000005002386 556027104 /nfs/dbraw/zinc/02/71/04/556027104.db2.gz ATLCGVFUPHKRMT-UHFFFAOYSA-N 1 2 426.586 4.088 40 0 IIABLO Cc1cc2c(cc1Br)C(=O)[C@](C[NH+]1CCOCC1)(Sc1ccccc1)CO2 ZINC000015229084 556512758 /nfs/dbraw/zinc/51/27/58/556512758.db2.gz WSQRJFPEFISZPU-OAQYLSRUSA-N 1 2 448.382 4.196 40 0 IIABLO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH+]3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000031860898 556527194 /nfs/dbraw/zinc/52/71/94/556527194.db2.gz QBHMXIRXGGQMKW-JQRIVJTKSA-N 1 2 441.524 4.414 40 0 IIABLO Cc1ccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1C ZINC000032508745 556540653 /nfs/dbraw/zinc/54/06/53/556540653.db2.gz XXIFANVJEVPLKB-UXHICEINSA-N 1 2 435.014 4.227 40 0 IIABLO CCc1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000019521947 556778686 /nfs/dbraw/zinc/77/86/86/556778686.db2.gz CNKIMDWPTWOOQS-CQSZACIVSA-N 1 2 435.450 4.187 40 0 IIABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1ccccc1 ZINC000019689893 556845002 /nfs/dbraw/zinc/84/50/02/556845002.db2.gz QDUQHWLOUGHGIQ-OAQYLSRUSA-N 1 2 440.551 4.072 40 0 IIABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccn1 ZINC000019695831 556852656 /nfs/dbraw/zinc/85/26/56/556852656.db2.gz PGHCZNXMYBFCFO-HSZRJFAPSA-N 1 2 427.552 4.387 40 0 IIABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccn1 ZINC000019695831 556852658 /nfs/dbraw/zinc/85/26/58/556852658.db2.gz PGHCZNXMYBFCFO-HSZRJFAPSA-N 1 2 427.552 4.387 40 0 IIABLO Cc1ccccc1C[N@@H+](C)Cc1nc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(N(C)C)n1 ZINC000019700943 556860678 /nfs/dbraw/zinc/86/06/78/556860678.db2.gz CMYCODHZLQZFGL-HXUWFJFHSA-N 1 2 447.558 4.143 40 0 IIABLO Cc1ccccc1C[N@H+](C)Cc1nc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(N(C)C)n1 ZINC000019700943 556860682 /nfs/dbraw/zinc/86/06/82/556860682.db2.gz CMYCODHZLQZFGL-HXUWFJFHSA-N 1 2 447.558 4.143 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2c[nH]nc2C(C)(C)C)nc2c1CCC(=O)N2CC1CC1 ZINC000019741223 556882835 /nfs/dbraw/zinc/88/28/35/556882835.db2.gz MYQQVSBEFNGXSB-FQEVSTJZSA-N 1 2 436.604 4.222 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2c[nH]nc2C(C)(C)C)nc2c1CCC(=O)N2CC1CC1 ZINC000019741223 556882838 /nfs/dbraw/zinc/88/28/38/556882838.db2.gz MYQQVSBEFNGXSB-FQEVSTJZSA-N 1 2 436.604 4.222 40 0 IIABLO Cc1[nH+]c2ccccn2c1CN1CCCC[C@H]1c1nc(C)c2c(n1)N(CC(C)C)C(=O)CC2 ZINC000019741197 556882852 /nfs/dbraw/zinc/88/28/52/556882852.db2.gz NWAJYAJVEDGHQA-NRFANRHFSA-N 1 2 446.599 4.404 40 0 IIABLO Cc1nc(N2CCCC2)cc(CC2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)[nH+]1 ZINC000019758695 556902269 /nfs/dbraw/zinc/90/22/69/556902269.db2.gz MLYARKIGLRSYID-UHFFFAOYSA-N 1 2 431.584 4.280 40 0 IIABLO COc1ccccc1S(=O)(=O)N1CCC[C@@H](c2ccc(Nc3[nH+]cccc3C)cn2)C1 ZINC000072353470 556926760 /nfs/dbraw/zinc/92/67/60/556926760.db2.gz MARWGBIAJPRBSY-GOSISDBHSA-N 1 2 438.553 4.106 40 0 IIABLO COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2cc(-c3ccc(N)[nH+]c3)cc(C)n2)C1 ZINC000072353615 556927402 /nfs/dbraw/zinc/92/74/02/556927402.db2.gz QTWLIAIMHDMUSW-GOSISDBHSA-N 1 2 432.524 4.071 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2ccnc3ccccc23)CCO1 ZINC000072370250 556934273 /nfs/dbraw/zinc/93/42/73/556934273.db2.gz XQABTACBHMFPCJ-HXUWFJFHSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2ccnc3ccccc23)CCO1 ZINC000072370250 556934276 /nfs/dbraw/zinc/93/42/76/556934276.db2.gz XQABTACBHMFPCJ-HXUWFJFHSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2cccc3cccnc32)CCO1 ZINC000072370240 556934317 /nfs/dbraw/zinc/93/43/17/556934317.db2.gz IQUKOUIPEZQDHT-LJQANCHMSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2cccc3cccnc32)CCO1 ZINC000072370240 556934320 /nfs/dbraw/zinc/93/43/20/556934320.db2.gz IQUKOUIPEZQDHT-LJQANCHMSA-N 1 2 432.549 4.120 40 0 IIABLO O=C(C[N@@H+]1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1)Nc1ccccc1F ZINC000072371252 556937864 /nfs/dbraw/zinc/93/78/64/556937864.db2.gz MSWPETCBKGVDPW-MRXNPFEDSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@H+]1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1)Nc1ccccc1F ZINC000072371252 556937867 /nfs/dbraw/zinc/93/78/67/556937867.db2.gz MSWPETCBKGVDPW-MRXNPFEDSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@@H+]1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccccc1F ZINC000072371252 556937870 /nfs/dbraw/zinc/93/78/70/556937870.db2.gz MSWPETCBKGVDPW-MRXNPFEDSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@H+]1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccccc1F ZINC000072371252 556937872 /nfs/dbraw/zinc/93/78/72/556937872.db2.gz MSWPETCBKGVDPW-MRXNPFEDSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@@H+]1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1 ZINC000072371241 556938007 /nfs/dbraw/zinc/93/80/07/556938007.db2.gz JOJRYRXINVRWPJ-INIZCTEOSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@H+]1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1 ZINC000072371241 556938009 /nfs/dbraw/zinc/93/80/09/556938009.db2.gz JOJRYRXINVRWPJ-INIZCTEOSA-N 1 2 442.922 4.252 40 0 IIABLO COc1ccccc1S(=O)(=O)N1CCC(c2ccc(Nc3cccc(C)[nH+]3)cn2)CC1 ZINC000072374336 556947911 /nfs/dbraw/zinc/94/79/11/556947911.db2.gz YKBYFJQFYDHJHM-UHFFFAOYSA-N 1 2 438.553 4.106 40 0 IIABLO COc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1cncc(Nc3ncccc3C)n1)OCCO2 ZINC000072376430 556954766 /nfs/dbraw/zinc/95/47/66/556954766.db2.gz MMUOKEWNIGGHKU-IBGZPJMESA-N 1 2 433.512 4.041 40 0 IIABLO COc1cc2c(cc1C[N@H+]1CCC[C@H]1c1cncc(Nc3ncccc3C)n1)OCCO2 ZINC000072376430 556954768 /nfs/dbraw/zinc/95/47/68/556954768.db2.gz MMUOKEWNIGGHKU-IBGZPJMESA-N 1 2 433.512 4.041 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)N2NC=NC2=[NH+]1 ZINC000409178252 556986843 /nfs/dbraw/zinc/98/68/43/556986843.db2.gz FVLOTWDZCJRDEZ-QFIPXVFZSA-N 1 2 436.487 4.281 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)N2NC=[NH+]C2=N1 ZINC000409178252 556986848 /nfs/dbraw/zinc/98/68/48/556986848.db2.gz FVLOTWDZCJRDEZ-QFIPXVFZSA-N 1 2 436.487 4.281 40 0 IIABLO COc1ccc(S[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000216244229 557140976 /nfs/dbraw/zinc/14/09/76/557140976.db2.gz MCESNMHXGBUMHU-VQFGERMISA-N 1 2 426.582 4.042 40 0 IIABLO COc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2OCc2ccccn2)CCN1C(C)=O ZINC000585261926 557197763 /nfs/dbraw/zinc/19/77/63/557197763.db2.gz WAKAVYCFMSUIEQ-DEOSSOPVSA-N 1 2 431.536 4.075 40 0 IIABLO COc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2OCc2ccccn2)CCN1C(C)=O ZINC000585261926 557197764 /nfs/dbraw/zinc/19/77/64/557197764.db2.gz WAKAVYCFMSUIEQ-DEOSSOPVSA-N 1 2 431.536 4.075 40 0 IIABLO Cc1cc(C)cc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000026781396 557248500 /nfs/dbraw/zinc/24/85/00/557248500.db2.gz TWCLIQFMULLUEI-SANMLTNESA-N 1 2 430.592 4.450 40 0 IIABLO CCCC[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000057615717 557255249 /nfs/dbraw/zinc/25/52/49/557255249.db2.gz PDVHUERSUZYZMT-OAQYLSRUSA-N 1 2 447.612 4.385 40 0 IIABLO CCCC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000057671207 557257029 /nfs/dbraw/zinc/25/70/29/557257029.db2.gz NMUQWNRGHXDJRC-FQEVSTJZSA-N 1 2 428.968 4.330 40 0 IIABLO Fc1cccc(COc2ccccc2C[N@H+](CCN2CCOCC2)Cc2cccnc2)c1 ZINC000022931450 557274676 /nfs/dbraw/zinc/27/46/76/557274676.db2.gz HJDQPBASCRHWMX-UHFFFAOYSA-N 1 2 435.543 4.134 40 0 IIABLO Fc1cccc(COc2ccccc2C[N@@H+](CCN2CCOCC2)Cc2cccnc2)c1 ZINC000022931450 557274678 /nfs/dbraw/zinc/27/46/78/557274678.db2.gz HJDQPBASCRHWMX-UHFFFAOYSA-N 1 2 435.543 4.134 40 0 IIABLO Fc1cccc(COc2ccccc2CN(CC[NH+]2CCOCC2)Cc2cccnc2)c1 ZINC000022931450 557274683 /nfs/dbraw/zinc/27/46/83/557274683.db2.gz HJDQPBASCRHWMX-UHFFFAOYSA-N 1 2 435.543 4.134 40 0 IIABLO CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)[nH+]c1 ZINC000072216400 557342999 /nfs/dbraw/zinc/34/29/99/557342999.db2.gz RSPBOZYHPOGHGK-GOSISDBHSA-N 1 2 432.565 4.211 40 0 IIABLO COc1ccc(Cn2nnnc2[C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCCC2)cc1 ZINC000013561740 557352261 /nfs/dbraw/zinc/35/22/61/557352261.db2.gz ZIRBZJPTDNFHSF-HXUWFJFHSA-N 1 2 431.462 4.324 40 0 IIABLO c1ccc(CCn2nnnc2[C@@H](c2cccnc2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000013561760 557352298 /nfs/dbraw/zinc/35/22/98/557352298.db2.gz UBEDSTAKIDAMNR-AREMUKBSSA-N 1 2 438.579 4.355 40 0 IIABLO c1ccc(CCn2nnnc2[C@H](c2cccnc2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000013561759 557352357 /nfs/dbraw/zinc/35/23/57/557352357.db2.gz UBEDSTAKIDAMNR-SANMLTNESA-N 1 2 438.579 4.355 40 0 IIABLO S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1CCC[NH+]1CCOCC1 ZINC000223199499 557445206 /nfs/dbraw/zinc/44/52/06/557445206.db2.gz GHGIWSLDESQZOR-ZEQRLZLVSA-N 1 2 448.592 4.036 40 0 IIABLO CCCC(=O)NC(=S)Nc1cc2nn(-c3ccc([NH+](CC)CC)cc3C)nc2cc1C ZINC000017102718 557491304 /nfs/dbraw/zinc/49/13/04/557491304.db2.gz PPCXCURXFOSEBI-UHFFFAOYSA-N 1 2 438.601 4.497 40 0 IIABLO CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)CCn2cnc3ccccc32)n1 ZINC000257209366 568669500 /nfs/dbraw/zinc/66/95/00/568669500.db2.gz BQCGJZLBYIWRHC-QFIPXVFZSA-N 1 2 428.540 4.494 40 0 IIABLO COc1ccc(C2(C(=O)N3C[C@@H]4[C@@H](Cc5ccc(C)c[nH+]5)CC[C@@H]4C3)CCOCC2)cc1 ZINC000257210037 568669675 /nfs/dbraw/zinc/66/96/75/568669675.db2.gz BSWHTFWRDMLNCP-DNRQZRRGSA-N 1 2 434.580 4.174 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3ccncc3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257231939 568679710 /nfs/dbraw/zinc/67/97/10/568679710.db2.gz GIUDBGGNKJEOQN-XMMPIXPASA-N 1 2 446.599 4.070 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccncc3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000257231939 568679712 /nfs/dbraw/zinc/67/97/12/568679712.db2.gz GIUDBGGNKJEOQN-XMMPIXPASA-N 1 2 446.599 4.070 40 0 IIABLO Cc1nc([C@@H]2CCC[N@@H+]2Cc2ccc(O)cc2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 ZINC000257237181 568682531 /nfs/dbraw/zinc/68/25/31/568682531.db2.gz HFLZWVLXHKKJKY-QHCPKHFHSA-N 1 2 446.526 4.446 40 0 IIABLO Cc1nc([C@@H]2CCC[N@H+]2Cc2ccc(O)cc2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 ZINC000257237181 568682532 /nfs/dbraw/zinc/68/25/32/568682532.db2.gz HFLZWVLXHKKJKY-QHCPKHFHSA-N 1 2 446.526 4.446 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)cn1 ZINC000257258346 568692506 /nfs/dbraw/zinc/69/25/06/568692506.db2.gz KTKVYFFYBQJHBO-JOCHJYFZSA-N 1 2 430.474 4.481 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)cn1 ZINC000257258346 568692507 /nfs/dbraw/zinc/69/25/07/568692507.db2.gz KTKVYFFYBQJHBO-JOCHJYFZSA-N 1 2 430.474 4.481 40 0 IIABLO CCOc1cc2c(cc1CNc1cc(-c3c[nH]nc3[C@@H]3CCN(C(C)=O)C3)cc[nH+]1)CCC2 ZINC000257259718 568692921 /nfs/dbraw/zinc/69/29/21/568692921.db2.gz KZQOYTJBOYSRNM-OAQYLSRUSA-N 1 2 445.567 4.307 40 0 IIABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCO[C@H](c2cc(Cc3ccccc3)cc(C)n2)C1 ZINC000257263139 568694767 /nfs/dbraw/zinc/69/47/67/568694767.db2.gz LOOYYELKYIYNOV-SANMLTNESA-N 1 2 440.547 4.239 40 0 IIABLO CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cccc(Nc4ncccn4)c3)CC[N@@H+]2C)cc1 ZINC000257270065 568697599 /nfs/dbraw/zinc/69/75/99/568697599.db2.gz MSQKRFMQTLXAQS-QHCPKHFHSA-N 1 2 431.540 4.136 40 0 IIABLO CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cccc(Nc4ncccn4)c3)CC[N@H+]2C)cc1 ZINC000257270065 568697602 /nfs/dbraw/zinc/69/76/02/568697602.db2.gz MSQKRFMQTLXAQS-QHCPKHFHSA-N 1 2 431.540 4.136 40 0 IIABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CN(C(=O)CCN(C)c3cccc(F)c3)CCO2)nc1 ZINC000257279931 568702218 /nfs/dbraw/zinc/70/22/18/568702218.db2.gz OITULXYPYVXRCJ-HSZRJFAPSA-N 1 2 449.530 4.094 40 0 IIABLO CCc1[nH+]ccn1-c1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4)o3)C2)cn1 ZINC000257293615 568708348 /nfs/dbraw/zinc/70/83/48/568708348.db2.gz QQJRFBRBVBVUTE-NRFANRHFSA-N 1 2 441.535 4.428 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3cccnc3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257329393 568724131 /nfs/dbraw/zinc/72/41/31/568724131.db2.gz XJUVPGFGSJHDKP-DEOSSOPVSA-N 1 2 446.599 4.023 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3cccnc3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257329393 568724134 /nfs/dbraw/zinc/72/41/34/568724134.db2.gz XJUVPGFGSJHDKP-DEOSSOPVSA-N 1 2 446.599 4.023 40 0 IIABLO COc1ccc(C[N@@H+]2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cc1 ZINC000257332150 568725233 /nfs/dbraw/zinc/72/52/33/568725233.db2.gz XVYAZEQWKLBHIP-DEOSSOPVSA-N 1 2 449.599 4.149 40 0 IIABLO COc1ccc(C[N@H+]2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cc1 ZINC000257332150 568725234 /nfs/dbraw/zinc/72/52/34/568725234.db2.gz XVYAZEQWKLBHIP-DEOSSOPVSA-N 1 2 449.599 4.149 40 0 IIABLO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccccc3Cl)n[nH]2)C1 ZINC000257344926 568730879 /nfs/dbraw/zinc/73/08/79/568730879.db2.gz ZZGSJDYDQRZQKY-OAQYLSRUSA-N 1 2 443.979 4.279 40 0 IIABLO CC(C)(C)c1n[nH]cc1C[N@H+]1CCO[C@@H](c2cc(CCOc3ccccc3Cl)n[nH]2)C1 ZINC000257344926 568730881 /nfs/dbraw/zinc/73/08/81/568730881.db2.gz ZZGSJDYDQRZQKY-OAQYLSRUSA-N 1 2 443.979 4.279 40 0 IIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(Cl)c1 ZINC000261362050 568733234 /nfs/dbraw/zinc/73/32/34/568733234.db2.gz BWPPYDTVUHFRKH-HXUWFJFHSA-O 1 2 427.937 4.206 40 0 IIABLO Cc1nc(CN2c3ccccc3NC3(CC[NH+](Cc4csc(C)n4)CC3)C2=O)cs1 ZINC000306144609 568773958 /nfs/dbraw/zinc/77/39/58/568773958.db2.gz ZKEKRXOPIDFHQH-UHFFFAOYSA-N 1 2 439.610 4.210 40 0 IIABLO COc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC(C)C)n1 ZINC000329006261 568809128 /nfs/dbraw/zinc/80/91/28/568809128.db2.gz LBKFTDBQQNVJNK-UHFFFAOYSA-N 1 2 432.446 4.327 40 0 IIABLO COc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC2CC2)n1 ZINC000329064269 568810840 /nfs/dbraw/zinc/81/08/40/568810840.db2.gz XIOSBRGKIIWWII-UHFFFAOYSA-N 1 2 430.430 4.081 40 0 IIABLO Fc1cc(I)ccc1Nc1cc(C2CC2)[nH+]c(NC2CCCC2)n1 ZINC000329066281 568811075 /nfs/dbraw/zinc/81/10/75/568811075.db2.gz XYYAVYFOIQDAHR-UHFFFAOYSA-N 1 2 438.288 4.040 40 0 IIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499646 568876001 /nfs/dbraw/zinc/87/60/01/568876001.db2.gz YFNCBTQGGQSQTH-QHCPKHFHSA-N 1 2 442.567 4.116 40 0 IIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499646 568876002 /nfs/dbraw/zinc/87/60/02/568876002.db2.gz YFNCBTQGGQSQTH-QHCPKHFHSA-N 1 2 442.567 4.116 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@@H+]1CCO[C@@H](c2nccnc2-c2cccc(F)c2)C1 ZINC000019693402 569228851 /nfs/dbraw/zinc/22/88/51/569228851.db2.gz ZOBRXVXQWWGPGO-HSZRJFAPSA-N 1 2 443.526 4.470 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@H+]1CCO[C@@H](c2nccnc2-c2cccc(F)c2)C1 ZINC000019693402 569228852 /nfs/dbraw/zinc/22/88/52/569228852.db2.gz ZOBRXVXQWWGPGO-HSZRJFAPSA-N 1 2 443.526 4.470 40 0 IIABLO Cc1cccn2cc(CSc3nnc4n3c3ccccc3c(=O)n4-c3ccccc3)[nH+]c12 ZINC000009672184 569297652 /nfs/dbraw/zinc/29/76/52/569297652.db2.gz QPDZEAPVLGPMRK-UHFFFAOYSA-N 1 2 438.516 4.282 40 0 IIABLO C[N@@H+]1C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1nc(-c2ccccc2)no1 ZINC000030879565 291381836 /nfs/dbraw/zinc/38/18/36/291381836.db2.gz KXSWXFJGWFFRCY-IRXDYDNUSA-N 1 2 431.418 4.322 40 0 biogenic,in-vitro IIABLO C[N@H+]1C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1nc(-c2ccccc2)no1 ZINC000030879565 291381840 /nfs/dbraw/zinc/38/18/40/291381840.db2.gz KXSWXFJGWFFRCY-IRXDYDNUSA-N 1 2 431.418 4.322 40 0 biogenic,in-vitro IIABLO CCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H](C)c2cc(OC)ccc2OC)CC1 ZINC000012116412 523285246 /nfs/dbraw/zinc/28/52/46/523285246.db2.gz FYLXGPPLPSHIFE-KRWDZBQOSA-N 1 2 436.556 4.167 40 0 IIABLO O=C(NCCSCc1ccc(Cl)cc1Cl)c1cccc(C[NH+]2CCOCC2)c1 ZINC000022521648 526372483 /nfs/dbraw/zinc/37/24/83/526372483.db2.gz BNPKKEKRLMYGFX-UHFFFAOYSA-N 1 2 439.408 4.489 40 0 IIABLO COc1cc(OC)c([C@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@@H]2C)OCO4)c(OC)c1 ZINC000001611559 555705760 /nfs/dbraw/zinc/70/57/60/555705760.db2.gz REYIAAMXMFWCTM-GKLUMCFYSA-N 1 2 441.524 4.414 40 0 IIABLO CCOC(=O)[C@H]1CCC[N@@H+](c2ccc(NCc3cc4ccc(OCC)cc4[nH]c3=O)cc2)C1 ZINC000012088326 556401270 /nfs/dbraw/zinc/40/12/70/556401270.db2.gz ATNBAJLGNSHTFU-IBGZPJMESA-N 1 2 449.551 4.318 40 0 IIABLO CCOC(=O)[C@H]1CCC[N@H+](c2ccc(NCc3cc4ccc(OCC)cc4[nH]c3=O)cc2)C1 ZINC000012088326 556401273 /nfs/dbraw/zinc/40/12/73/556401273.db2.gz ATNBAJLGNSHTFU-IBGZPJMESA-N 1 2 449.551 4.318 40 0 IIABLO O=c1c2ccccc2nc(-c2ccc(-c3ccccc3)cc2)n1CCC[NH+]1CCOCC1 ZINC000013637387 556541480 /nfs/dbraw/zinc/54/14/80/556541480.db2.gz MVUHUMFLTMJRIA-UHFFFAOYSA-N 1 2 425.532 4.453 40 0 IIABLO CC[NH+](CC)CCCNc1nc2cc(C)ccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000016678205 556622932 /nfs/dbraw/zinc/62/29/32/556622932.db2.gz WWSMFNAXXWEANY-UHFFFAOYSA-N 1 2 441.601 4.191 40 0 IIABLO CN1C(=O)c2cc(C(F)(F)F)ccc2O[C@H]2C[N@@H+](Cc3cc(-c4ccccc4)no3)C[C@H]21 ZINC000514288699 556624943 /nfs/dbraw/zinc/62/49/43/556624943.db2.gz USESLJONJNLNKQ-CTNGQTDRSA-N 1 2 443.425 4.078 40 0 biogenic,in-vitro IIABLO CN1C(=O)c2cc(C(F)(F)F)ccc2O[C@H]2C[N@H+](Cc3cc(-c4ccccc4)no3)C[C@H]21 ZINC000514288699 556624947 /nfs/dbraw/zinc/62/49/47/556624947.db2.gz USESLJONJNLNKQ-CTNGQTDRSA-N 1 2 443.425 4.078 40 0 biogenic,in-vitro IIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2ccccc2F)C1 ZINC000257230295 556708943 /nfs/dbraw/zinc/70/89/43/556708943.db2.gz GBPPZVDZAKTJER-JWQCQUIFSA-N 1 2 434.511 4.210 40 0 IIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccccc2)Cc2ccccc2F)C1 ZINC000257230295 556708945 /nfs/dbraw/zinc/70/89/45/556708945.db2.gz GBPPZVDZAKTJER-JWQCQUIFSA-N 1 2 434.511 4.210 40 0 IIABLO Cc1[nH]c2ccc(CCC(=O)N3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)cc2[nH+]1 ZINC000257256548 556711997 /nfs/dbraw/zinc/71/19/97/556711997.db2.gz KLYJUFVREOBGIH-QURRFSBHSA-N 1 2 444.579 4.075 40 0 IIABLO Cc1[nH]c2cc(CCC(=O)N3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)ccc2[nH+]1 ZINC000257256548 556712000 /nfs/dbraw/zinc/71/20/00/556712000.db2.gz KLYJUFVREOBGIH-QURRFSBHSA-N 1 2 444.579 4.075 40 0 IIABLO O=C(CCn1cc[nH+]c1)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 ZINC000019344298 556742072 /nfs/dbraw/zinc/74/20/72/556742072.db2.gz LPWJCZOFTHUFAJ-AWEZNQCLSA-N 1 2 435.475 4.217 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006301196 556832053 /nfs/dbraw/zinc/83/20/53/556832053.db2.gz LKRFFZGSTRLVRU-XMMPIXPASA-N 1 2 442.567 4.001 40 0 IIABLO CNc1cc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C[N@H+](C)Cc2ccccc2C)n1 ZINC000019700971 556860658 /nfs/dbraw/zinc/86/06/58/556860658.db2.gz DOLCXCZQNLGROJ-LJQANCHMSA-N 1 2 433.531 4.118 40 0 IIABLO CNc1cc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C[N@@H+](C)Cc2ccccc2C)n1 ZINC000019700971 556860661 /nfs/dbraw/zinc/86/06/61/556860661.db2.gz DOLCXCZQNLGROJ-LJQANCHMSA-N 1 2 433.531 4.118 40 0 IIABLO Cc1c(C[N@@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(CC2CCCCC2)C(=O)CC3)cnn1C ZINC000019740638 556881113 /nfs/dbraw/zinc/88/11/13/556881113.db2.gz OZVJSAWECKBTDI-JOCHJYFZSA-N 1 2 436.604 4.024 40 0 IIABLO Cc1c(C[N@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(CC2CCCCC2)C(=O)CC3)cnn1C ZINC000019740638 556881115 /nfs/dbraw/zinc/88/11/15/556881115.db2.gz OZVJSAWECKBTDI-JOCHJYFZSA-N 1 2 436.604 4.024 40 0 IIABLO Cc1nc(N2CCCC2)cc(CC2CCN(C(=O)CCc3ccc4c(c3)C[C@H](C)O4)CC2)[nH+]1 ZINC000019758780 556902438 /nfs/dbraw/zinc/90/24/38/556902438.db2.gz OMJYEEXNCKVEPJ-IBGZPJMESA-N 1 2 448.611 4.123 40 0 IIABLO COc1cccc2cc(C[N@@H+]3CCO[C@H](c4cc(C(=O)N(C)C)c5ccccc5n4)C3)oc21 ZINC000019762294 556906637 /nfs/dbraw/zinc/90/66/37/556906637.db2.gz LYKJGPJJIPHFQE-DEOSSOPVSA-N 1 2 445.519 4.265 40 0 IIABLO COc1cccc2cc(C[N@H+]3CCO[C@H](c4cc(C(=O)N(C)C)c5ccccc5n4)C3)oc21 ZINC000019762294 556906640 /nfs/dbraw/zinc/90/66/40/556906640.db2.gz LYKJGPJJIPHFQE-DEOSSOPVSA-N 1 2 445.519 4.265 40 0 IIABLO CC(C)CNC(=O)c1cc([C@H]2C[N@H+](Cc3c[nH]nc3C(C)(C)C)CCO2)nc2ccccc21 ZINC000019762417 556906888 /nfs/dbraw/zinc/90/68/88/556906888.db2.gz XJPXSRVSVOJUOE-HSZRJFAPSA-N 1 2 449.599 4.215 40 0 IIABLO CC(C)CNC(=O)c1cc([C@H]2C[N@@H+](Cc3c[nH]nc3C(C)(C)C)CCO2)nc2ccccc21 ZINC000019762417 556906890 /nfs/dbraw/zinc/90/68/90/556906890.db2.gz XJPXSRVSVOJUOE-HSZRJFAPSA-N 1 2 449.599 4.215 40 0 IIABLO COc1ccc(C(=O)C[NH+]2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)cc1NC(C)=O ZINC000072341868 556914335 /nfs/dbraw/zinc/91/43/35/556914335.db2.gz DHJAAGLOHBXZNS-UHFFFAOYSA-N 1 2 434.536 4.394 40 0 IIABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CCCN(C(=O)CCc3nnc(C(C)C)o3)C2)nc1 ZINC000072353500 556927145 /nfs/dbraw/zinc/92/71/45/556927145.db2.gz OOZIATQFNLSFMZ-GOSISDBHSA-N 1 2 434.544 4.374 40 0 IIABLO CCN(CC)S(=O)(=O)N1CCC[C@H](c2cc(Cc3ccccc3Cl)cc(C)[nH+]2)C1 ZINC000072353900 556928239 /nfs/dbraw/zinc/92/82/39/556928239.db2.gz QXVLPVDHNGTKNE-FQEVSTJZSA-N 1 2 436.021 4.400 40 0 IIABLO COc1ccc(CCC(=O)N2CCC[C@@H](c3cncc(-n4cc[nH+]c4C(C)C)n3)C2)cc1 ZINC000072355374 556930195 /nfs/dbraw/zinc/93/01/95/556930195.db2.gz QMGQDJIJWAOUOK-HXUWFJFHSA-N 1 2 433.556 4.133 40 0 IIABLO O=C(C[N@@H+]1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1)Nc1ccccc1F ZINC000072371251 556937738 /nfs/dbraw/zinc/93/77/38/556937738.db2.gz MSWPETCBKGVDPW-INIZCTEOSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@H+]1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)n[nH]2)C1)Nc1ccccc1F ZINC000072371251 556937740 /nfs/dbraw/zinc/93/77/40/556937740.db2.gz MSWPETCBKGVDPW-INIZCTEOSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@@H+]1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccccc1F ZINC000072371251 556937742 /nfs/dbraw/zinc/93/77/42/556937742.db2.gz MSWPETCBKGVDPW-INIZCTEOSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@H+]1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccccc1F ZINC000072371251 556937745 /nfs/dbraw/zinc/93/77/45/556937745.db2.gz MSWPETCBKGVDPW-INIZCTEOSA-N 1 2 442.922 4.252 40 0 IIABLO Cc1nc(NC(=O)C[N@@H+]2CCC[C@H](c3cccc(Nc4ncccc4C)n3)C2)sc1C ZINC000072376018 556953950 /nfs/dbraw/zinc/95/39/50/556953950.db2.gz FGWJQXMRPGAOLZ-SFHVURJKSA-N 1 2 436.585 4.420 40 0 IIABLO Cc1nc(NC(=O)C[N@H+]2CCC[C@H](c3cccc(Nc4ncccc4C)n3)C2)sc1C ZINC000072376018 556953953 /nfs/dbraw/zinc/95/39/53/556953953.db2.gz FGWJQXMRPGAOLZ-SFHVURJKSA-N 1 2 436.585 4.420 40 0 IIABLO Cc1ccc2[nH]c(=O)c(C[NH2+]c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)cc2c1 ZINC000072396126 556968786 /nfs/dbraw/zinc/96/87/86/556968786.db2.gz CYFGGSIXGQQBFV-UHFFFAOYSA-N 1 2 442.519 4.004 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006300873 557130124 /nfs/dbraw/zinc/13/01/24/557130124.db2.gz PDNDEHNUZSUNSV-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006300873 557130128 /nfs/dbraw/zinc/13/01/28/557130128.db2.gz PDNDEHNUZSUNSV-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO COc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CC[NH+](C)CC5)cc43)cs2)cc1 ZINC000096154444 557178257 /nfs/dbraw/zinc/17/82/57/557178257.db2.gz CDMKIQCCJMBVLE-UHFFFAOYSA-N 1 2 434.521 4.015 40 0 IIABLO CC[N@@H+]1CCn2c(-c3cccc(F)c3)cnc2C12CCN(C(=O)c1cccc(OC)c1)CC2 ZINC000096263306 557191005 /nfs/dbraw/zinc/19/10/05/557191005.db2.gz WWMHVFSLDZOFOP-UHFFFAOYSA-N 1 2 448.542 4.165 40 0 IIABLO CC[N@H+]1CCn2c(-c3cccc(F)c3)cnc2C12CCN(C(=O)c1cccc(OC)c1)CC2 ZINC000096263306 557191009 /nfs/dbraw/zinc/19/10/09/557191009.db2.gz WWMHVFSLDZOFOP-UHFFFAOYSA-N 1 2 448.542 4.165 40 0 IIABLO Cc1cccc2cc(C[N@H+](Cc3nnnn3C3CCCC3)C3CCCCC3)c3nnnn3c12 ZINC000057679020 557254090 /nfs/dbraw/zinc/25/40/90/557254090.db2.gz GEJIRFRFSXGWDA-UHFFFAOYSA-N 1 2 445.575 4.022 40 0 IIABLO Cc1cccc2cc(C[N@@H+](Cc3nnnn3C3CCCC3)C3CCCCC3)c3nnnn3c12 ZINC000057679020 557254092 /nfs/dbraw/zinc/25/40/92/557254092.db2.gz GEJIRFRFSXGWDA-UHFFFAOYSA-N 1 2 445.575 4.022 40 0 IIABLO c1ccc(CCn2nnnc2[C@@H](c2ccccn2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000013561764 557352322 /nfs/dbraw/zinc/35/23/22/557352322.db2.gz NMQNBTLSGYFTPJ-AREMUKBSSA-N 1 2 438.579 4.355 40 0 IIABLO C[C@@H](O)C[N@H+](Cc1nc2ccccc2n1Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000013991909 557400043 /nfs/dbraw/zinc/40/00/43/557400043.db2.gz UKUWXSKVBWDBIN-LJQANCHMSA-N 1 2 429.520 4.196 40 0 IIABLO C[C@@H](O)C[N@@H+](Cc1nc2ccccc2n1Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000013991909 557400045 /nfs/dbraw/zinc/40/00/45/557400045.db2.gz UKUWXSKVBWDBIN-LJQANCHMSA-N 1 2 429.520 4.196 40 0 IIABLO O=C(CCc1nc(-c2cccc(Cl)c2)no1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000225809887 557779782 /nfs/dbraw/zinc/77/97/82/557779782.db2.gz VIDNXRFEPQUNTM-VMPITWQZSA-N 1 2 436.943 4.180 40 0 IIABLO COc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)Nc3ccc(C)cc3)n2)cc1 ZINC000015675997 560094669 /nfs/dbraw/zinc/09/46/69/560094669.db2.gz RLZDOHGIKHSOSO-FQEVSTJZSA-N 1 2 430.468 4.108 40 0 biogenic,in-vitro IIABLO COc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3C(=O)Nc3ccc(C)cc3)n2)cc1 ZINC000015675997 560094670 /nfs/dbraw/zinc/09/46/70/560094670.db2.gz RLZDOHGIKHSOSO-FQEVSTJZSA-N 1 2 430.468 4.108 40 0 biogenic,in-vitro IIABLO C[C@]1(O)C[N@H+](CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC[C@@H]1Oc1ccccc1 ZINC000257200456 568665178 /nfs/dbraw/zinc/66/51/78/568665178.db2.gz ADLBWKPUSDYSKV-BDYUSTAISA-N 1 2 446.547 4.108 40 0 IIABLO C[C@]1(O)C[N@@H+](CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC[C@@H]1Oc1ccccc1 ZINC000257200456 568665181 /nfs/dbraw/zinc/66/51/81/568665181.db2.gz ADLBWKPUSDYSKV-BDYUSTAISA-N 1 2 446.547 4.108 40 0 IIABLO C[C@]1(O)CC[N@H+](CC(=O)Nc2cccc3c2CCCC3)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257200639 568665515 /nfs/dbraw/zinc/66/55/15/568665515.db2.gz AEELLWJIEKIJAK-UPVQGACJSA-N 1 2 428.960 4.062 40 0 IIABLO C[C@]1(O)CC[N@@H+](CC(=O)Nc2cccc3c2CCCC3)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257200639 568665516 /nfs/dbraw/zinc/66/55/16/568665516.db2.gz AEELLWJIEKIJAK-UPVQGACJSA-N 1 2 428.960 4.062 40 0 IIABLO COc1cc2c(cc1C[N@@H+]1CCO[C@H](c3ccc(Nc4ncccn4)cn3)C1)CCCC2 ZINC000257226277 568677048 /nfs/dbraw/zinc/67/70/48/568677048.db2.gz FJYVIPZKJHSUDS-DEOSSOPVSA-N 1 2 431.540 4.076 40 0 IIABLO COc1cc2c(cc1C[N@H+]1CCO[C@H](c3ccc(Nc4ncccn4)cn3)C1)CCCC2 ZINC000257226277 568677050 /nfs/dbraw/zinc/67/70/50/568677050.db2.gz FJYVIPZKJHSUDS-DEOSSOPVSA-N 1 2 431.540 4.076 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257235202 568681672 /nfs/dbraw/zinc/68/16/72/568681672.db2.gz GWWLFPHHLNSKGD-XMMPIXPASA-N 1 2 449.574 4.281 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257235202 568681673 /nfs/dbraw/zinc/68/16/73/568681673.db2.gz GWWLFPHHLNSKGD-XMMPIXPASA-N 1 2 449.574 4.281 40 0 IIABLO COCc1cc(C[N@@H+]2CCO[C@H](c3cccc(Nc4cnccn4)n3)C2)ccc1OC(C)C ZINC000257240395 568683952 /nfs/dbraw/zinc/68/39/52/568683952.db2.gz HTFTZRIKHAQFEY-QHCPKHFHSA-N 1 2 449.555 4.122 40 0 IIABLO COCc1cc(C[N@H+]2CCO[C@H](c3cccc(Nc4cnccn4)n3)C2)ccc1OC(C)C ZINC000257240395 568683954 /nfs/dbraw/zinc/68/39/54/568683954.db2.gz HTFTZRIKHAQFEY-QHCPKHFHSA-N 1 2 449.555 4.122 40 0 IIABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2C[N@H+](Cc3cnn(C)c3)CCO2)n1 ZINC000257274447 568699674 /nfs/dbraw/zinc/69/96/74/568699674.db2.gz NLBYWVRVPRXLHT-JOCHJYFZSA-N 1 2 430.474 4.307 40 0 IIABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2C[N@@H+](Cc3cnn(C)c3)CCO2)n1 ZINC000257274447 568699675 /nfs/dbraw/zinc/69/96/75/568699675.db2.gz NLBYWVRVPRXLHT-JOCHJYFZSA-N 1 2 430.474 4.307 40 0 IIABLO COc1cccc(OCCc2cc([C@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)n[nH]2)c1 ZINC000257278354 568701505 /nfs/dbraw/zinc/70/15/05/568701505.db2.gz OBXWHAUYTUNBBW-AREMUKBSSA-N 1 2 444.535 4.162 40 0 IIABLO COc1cccc(OCCc2cc([C@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)n[nH]2)c1 ZINC000257278354 568701506 /nfs/dbraw/zinc/70/15/06/568701506.db2.gz OBXWHAUYTUNBBW-AREMUKBSSA-N 1 2 444.535 4.162 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@@H+]1CCO[C@@H](c3ccc(Nc4ccccn4)cn3)C1)CO2 ZINC000257280570 568702545 /nfs/dbraw/zinc/70/25/45/568702545.db2.gz OLKCILOBSVGQRW-XMMPIXPASA-N 1 2 430.508 4.078 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@H+]1CCO[C@@H](c3ccc(Nc4ccccn4)cn3)C1)CO2 ZINC000257280570 568702549 /nfs/dbraw/zinc/70/25/49/568702549.db2.gz OLKCILOBSVGQRW-XMMPIXPASA-N 1 2 430.508 4.078 40 0 IIABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 ZINC000257287200 568705338 /nfs/dbraw/zinc/70/53/38/568705338.db2.gz POXSXECURGTHJY-JOCHJYFZSA-N 1 2 430.474 4.307 40 0 IIABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@H](c2cccc(Cc3ccccc3C(F)(F)F)n2)C1 ZINC000257287200 568705340 /nfs/dbraw/zinc/70/53/40/568705340.db2.gz POXSXECURGTHJY-JOCHJYFZSA-N 1 2 430.474 4.307 40 0 IIABLO COCc1cc(C[N@@H+]2CCO[C@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C ZINC000257287942 568705871 /nfs/dbraw/zinc/70/58/71/568705871.db2.gz PSDKHEDFERQFLP-QHCPKHFHSA-N 1 2 449.555 4.122 40 0 IIABLO COCc1cc(C[N@H+]2CCO[C@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C ZINC000257287942 568705873 /nfs/dbraw/zinc/70/58/73/568705873.db2.gz PSDKHEDFERQFLP-QHCPKHFHSA-N 1 2 449.555 4.122 40 0 IIABLO CCc1[nH+]ccn1-c1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4)o3)C2)cn1 ZINC000257293616 568708534 /nfs/dbraw/zinc/70/85/34/568708534.db2.gz QQJRFBRBVBVUTE-OAQYLSRUSA-N 1 2 441.535 4.428 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3ccncc3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257295128 568708900 /nfs/dbraw/zinc/70/89/00/568708900.db2.gz QXBNIZSOUXGKFU-XMMPIXPASA-N 1 2 446.599 4.023 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccncc3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257295128 568708903 /nfs/dbraw/zinc/70/89/03/568708903.db2.gz QXBNIZSOUXGKFU-XMMPIXPASA-N 1 2 446.599 4.023 40 0 IIABLO Cc1cc(C)nc(Nc2cccc(C3CC[NH+](CC(=O)Nc4ccccc4F)CC3)n2)n1 ZINC000257303376 568712646 /nfs/dbraw/zinc/71/26/46/568712646.db2.gz SGYWSPHZZVWJPC-UHFFFAOYSA-N 1 2 434.519 4.189 40 0 IIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(Cl)c1 ZINC000261362048 568733037 /nfs/dbraw/zinc/73/30/37/568733037.db2.gz BWPPYDTVUHFRKH-FQEVSTJZSA-O 1 2 427.937 4.206 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)cc12 ZINC000222456265 569182107 /nfs/dbraw/zinc/18/21/07/569182107.db2.gz JYGXRNDOZAPSDU-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)cc12 ZINC000222456265 569182108 /nfs/dbraw/zinc/18/21/08/569182108.db2.gz JYGXRNDOZAPSDU-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C[NH+]4C[C@H](C)O[C@@H](C)C4)C3)c(-c3ccncc3)c2c1 ZINC000248327585 569207663 /nfs/dbraw/zinc/20/76/63/569207663.db2.gz AHKFVQLFEINURJ-JAXLGGSGSA-N 1 2 446.595 4.354 40 0 IIABLO Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@H]3c2cccc(O)c2)cc1 ZINC000261366056 569315985 /nfs/dbraw/zinc/31/59/85/569315985.db2.gz XDMSSYHXHCJANT-JOCHJYFZSA-O 1 2 429.525 4.415 40 0 IIABLO O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1 ZINC000001635198 132246172 /nfs/dbraw/zinc/24/61/72/132246172.db2.gz LNSDKDWYQLUEIS-UHFFFAOYSA-N 1 2 436.968 4.489 40 0 IIABLO CCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000013504883 132348429 /nfs/dbraw/zinc/34/84/29/132348429.db2.gz RGJKCZKCBQLZAA-DEOSSOPVSA-N 1 2 434.588 4.010 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1cccc(OCc2c(Cl)cccc2Cl)c1 ZINC000408572021 555915618 /nfs/dbraw/zinc/91/56/18/555915618.db2.gz DVSQRLXVLVDQBB-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000408577108 555927616 /nfs/dbraw/zinc/92/76/16/555927616.db2.gz RHSADOBGCYAYIT-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(C[NH+]2CCOCC2)c1)c1ccccc1 ZINC000030868251 556512838 /nfs/dbraw/zinc/51/28/38/556512838.db2.gz XOATVRYOHOQCQM-HXUWFJFHSA-N 1 2 443.547 4.262 40 0 IIABLO O=S1(=O)C[C@H]2[C@@H](C1)[NH+]=C(SCc1cccc(Cl)c1)N2Cc1ccc(Cl)cc1 ZINC000032508732 556540500 /nfs/dbraw/zinc/54/05/00/556540500.db2.gz GOJCCQAJPRXODF-MSOLQXFVSA-N 1 2 441.405 4.264 40 0 IIABLO Cc1ccc(S[C@]2(C[NH+]3CCOCC3)COc3ccc(Br)cc3C2=O)cc1 ZINC000016310916 556599624 /nfs/dbraw/zinc/59/96/24/556599624.db2.gz NLEKJJHKINMMFY-OAQYLSRUSA-N 1 2 448.382 4.196 40 0 IIABLO COc1cccc(-c2cccc(CC3(C(=O)NCCCn4cc[nH+]c4)CCOCC3)c2)c1 ZINC000257212022 556702690 /nfs/dbraw/zinc/70/26/90/556702690.db2.gz CBOYVLWCZVCRSZ-UHFFFAOYSA-N 1 2 433.552 4.105 40 0 IIABLO COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)c3cccc(Cn4cc[nH+]c4)c3)n2)cc1 ZINC000257266674 556713534 /nfs/dbraw/zinc/71/35/34/556713534.db2.gz MEACQNPPVVKLSR-DEOSSOPVSA-N 1 2 439.519 4.374 40 0 IIABLO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccccc1OC(F)F ZINC000257275018 556714004 /nfs/dbraw/zinc/71/40/04/556714004.db2.gz NNPSBUDEPUKHJR-QPPBQGQZSA-N 1 2 446.494 4.067 40 0 IIABLO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccccc1OC(F)F ZINC000257275018 556714007 /nfs/dbraw/zinc/71/40/07/556714007.db2.gz NNPSBUDEPUKHJR-QPPBQGQZSA-N 1 2 446.494 4.067 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C(C)(C)C)cc2c1 ZINC000000926695 556753480 /nfs/dbraw/zinc/75/34/80/556753480.db2.gz HIIYIAGVIIRTDY-UHFFFAOYSA-N 1 2 444.583 4.131 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C(C)(C)C)cc2c1 ZINC000000926695 556753483 /nfs/dbraw/zinc/75/34/83/556753483.db2.gz HIIYIAGVIIRTDY-UHFFFAOYSA-N 1 2 444.583 4.131 40 0 IIABLO CCCc1ncc(-c2onc(C)c2C)c([C@@H]2CCCCN2C(=O)CCCn2cc[nH+]c2)n1 ZINC000019525512 556782914 /nfs/dbraw/zinc/78/29/14/556782914.db2.gz MYYWFUDBECVTKR-FQEVSTJZSA-N 1 2 436.560 4.431 40 0 IIABLO CCOC(=O)c1cccc(NC(=O)C[NH+]2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c1 ZINC000001358914 556785919 /nfs/dbraw/zinc/78/59/19/556785919.db2.gz HVFOVXROZDRQKL-UHFFFAOYSA-N 1 2 440.931 4.211 40 0 IIABLO Cc1cnc(C(=O)N2CCC[C@@H](c3cc(Oc4ccc(N(C)C)cc4)cc(C)[nH+]3)C2)cn1 ZINC000019570343 556810365 /nfs/dbraw/zinc/81/03/65/556810365.db2.gz DZGCGQKCTGZKMI-LJQANCHMSA-N 1 2 431.540 4.367 40 0 IIABLO FC(F)(F)c1ccc2c(c1)ncn2C1CC[NH+](Cc2nnnn2C2CCCCC2)CC1 ZINC000006547052 556838703 /nfs/dbraw/zinc/83/87/03/556838703.db2.gz NFMBFMNHHNDARJ-UHFFFAOYSA-N 1 2 433.482 4.384 40 0 IIABLO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H](c3ccc(Cc4c(F)cccc4F)cn3)C2)no1 ZINC000019688141 556842732 /nfs/dbraw/zinc/84/27/32/556842732.db2.gz YUWKDXUGCRKHIZ-QGZVFWFLSA-N 1 2 426.467 4.065 40 0 IIABLO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H](c3ccc(Cc4c(F)cccc4F)cn3)C2)no1 ZINC000019688141 556842735 /nfs/dbraw/zinc/84/27/35/556842735.db2.gz YUWKDXUGCRKHIZ-QGZVFWFLSA-N 1 2 426.467 4.065 40 0 IIABLO Cc1ccc2[nH]nc(C(=O)N3CCC(c4cc(-c5ccc(N)[nH+]c5)cc(C)n4)CC3)c2c1 ZINC000019692121 556848158 /nfs/dbraw/zinc/84/81/58/556848158.db2.gz LQLOQXNMLBWNGQ-UHFFFAOYSA-N 1 2 426.524 4.239 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2c(C)nn(C(C)C)c2C)CCO1 ZINC000019697628 556855013 /nfs/dbraw/zinc/85/50/13/556855013.db2.gz XFLUNXNWXSPFAN-IBGZPJMESA-N 1 2 426.586 4.229 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2c(C)nn(C(C)C)c2C)CCO1 ZINC000019697628 556855016 /nfs/dbraw/zinc/85/50/16/556855016.db2.gz XFLUNXNWXSPFAN-IBGZPJMESA-N 1 2 426.586 4.229 40 0 IIABLO Cc1c(C[N@@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(CC2CCCCC2)C(=O)CC3)cnn1C ZINC000019740636 556881078 /nfs/dbraw/zinc/88/10/78/556881078.db2.gz OZVJSAWECKBTDI-QFIPXVFZSA-N 1 2 436.604 4.024 40 0 IIABLO Cc1c(C[N@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(CC2CCCCC2)C(=O)CC3)cnn1C ZINC000019740636 556881081 /nfs/dbraw/zinc/88/10/81/556881081.db2.gz OZVJSAWECKBTDI-QFIPXVFZSA-N 1 2 436.604 4.024 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2cccnc2N(C)C)ncc1C(=O)Nc1ccccc1F ZINC000019764692 556909284 /nfs/dbraw/zinc/90/92/84/556909284.db2.gz SCSNEBARMVUEDL-QFIPXVFZSA-N 1 2 448.546 4.365 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2cccnc2N(C)C)ncc1C(=O)Nc1ccccc1F ZINC000019764692 556909286 /nfs/dbraw/zinc/90/92/86/556909286.db2.gz SCSNEBARMVUEDL-QFIPXVFZSA-N 1 2 448.546 4.365 40 0 IIABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2cccnc2N(C)C)ncc1C(=O)Nc1ccccc1F ZINC000019764690 556909297 /nfs/dbraw/zinc/90/92/97/556909297.db2.gz SCSNEBARMVUEDL-JOCHJYFZSA-N 1 2 448.546 4.365 40 0 IIABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2cccnc2N(C)C)ncc1C(=O)Nc1ccccc1F ZINC000019764690 556909299 /nfs/dbraw/zinc/90/92/99/556909299.db2.gz SCSNEBARMVUEDL-JOCHJYFZSA-N 1 2 448.546 4.365 40 0 IIABLO Cc1nc(NC(=O)CN2CCC(Cc3cc(NC4CCCC4)nc(C)[nH+]3)CC2)sc1C ZINC000072352111 556923009 /nfs/dbraw/zinc/92/30/09/556923009.db2.gz TUHVMUMDLODHGQ-UHFFFAOYSA-N 1 2 442.633 4.106 40 0 IIABLO Cc1cccc(Nc2ccc([C@H]3CCCN3C(=O)COc3ccc4c(c3)OCCO4)nc2)[nH+]1 ZINC000072353105 556925356 /nfs/dbraw/zinc/92/53/56/556925356.db2.gz AHBGRWRTHMKPRW-OAQYLSRUSA-N 1 2 446.507 4.042 40 0 IIABLO CCN(CC)S(=O)(=O)N1CCC[C@@H](c2cc(Cc3ccccc3Cl)cc(C)[nH+]2)C1 ZINC000072353901 556928288 /nfs/dbraw/zinc/92/82/88/556928288.db2.gz QXVLPVDHNGTKNE-HXUWFJFHSA-N 1 2 436.021 4.400 40 0 IIABLO COc1ccccc1Cc1cc(C)nc([C@@H]2CCC[N@H+](CC(=O)Nc3cc(C)on3)C2)c1 ZINC000072353916 556928333 /nfs/dbraw/zinc/92/83/33/556928333.db2.gz WBBQUTODNOKKIS-OAQYLSRUSA-N 1 2 434.540 4.104 40 0 IIABLO COc1ccccc1Cc1cc(C)nc([C@@H]2CCC[N@@H+](CC(=O)Nc3cc(C)on3)C2)c1 ZINC000072353916 556928336 /nfs/dbraw/zinc/92/83/36/556928336.db2.gz WBBQUTODNOKKIS-OAQYLSRUSA-N 1 2 434.540 4.104 40 0 IIABLO CCc1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)C[C@@H](C)n2cc[nH+]c2)C1 ZINC000072390271 556960745 /nfs/dbraw/zinc/96/07/45/556960745.db2.gz CXBFHAXBEYZYHL-ZIAGYGMSSA-N 1 2 435.450 4.358 40 0 IIABLO C[C@@]1(O)CC[N@H+](Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 ZINC000604383340 557237700 /nfs/dbraw/zinc/23/77/00/557237700.db2.gz XGQFZNJHLSEAJH-QNWVGRARSA-N 1 2 441.984 4.293 40 0 biogenic,in-vitro IIABLO C[C@@]1(O)CC[N@@H+](Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 ZINC000604383340 557237703 /nfs/dbraw/zinc/23/77/03/557237703.db2.gz XGQFZNJHLSEAJH-QNWVGRARSA-N 1 2 441.984 4.293 40 0 biogenic,in-vitro IIABLO Cc1cc(C)cc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000026781398 557248454 /nfs/dbraw/zinc/24/84/54/557248454.db2.gz TWCLIQFMULLUEI-AREMUKBSSA-N 1 2 430.592 4.450 40 0 IIABLO Cc1cccc2cc(C[N@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)c3nnnn3c12 ZINC000057679018 557254160 /nfs/dbraw/zinc/25/41/60/557254160.db2.gz LCWXCNKXPUOIIU-UHFFFAOYSA-N 1 2 445.575 4.022 40 0 IIABLO Cc1cccc2cc(C[N@@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)c3nnnn3c12 ZINC000057679018 557254163 /nfs/dbraw/zinc/25/41/63/557254163.db2.gz LCWXCNKXPUOIIU-UHFFFAOYSA-N 1 2 445.575 4.022 40 0 IIABLO Cn1c[nH+]c(CN2CCC[C@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)c1 ZINC000585295262 557271732 /nfs/dbraw/zinc/27/17/32/557271732.db2.gz SCFIXCLQTDOQTI-KRWDZBQOSA-N 1 2 446.374 4.229 40 0 IIABLO Cc1ccc(CCC2CC[NH+](Cc3nnc4n3c3ccc(C)cc3c(=O)n4C)CC2)cc1 ZINC000032932832 557318493 /nfs/dbraw/zinc/31/84/93/557318493.db2.gz QJDNKQJBCWHEOE-UHFFFAOYSA-N 1 2 429.568 4.043 40 0 IIABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1 ZINC000223317529 557458856 /nfs/dbraw/zinc/45/88/56/557458856.db2.gz LCPYRXQNNPBABF-OYDLWJJNSA-N 1 2 447.608 4.090 40 0 IIABLO Fc1ccc(C(c2ccc(F)cc2)[NH+]2CCN(C(=S)NCc3ccco3)CC2)cc1 ZINC000017095440 557486366 /nfs/dbraw/zinc/48/63/66/557486366.db2.gz GVXLSCBBWJRARF-UHFFFAOYSA-N 1 2 427.520 4.340 40 0 IIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499619 557499652 /nfs/dbraw/zinc/49/96/52/557499652.db2.gz QCBNWBMHYZCSEE-QHCPKHFHSA-N 1 2 442.567 4.116 40 0 IIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499619 557499653 /nfs/dbraw/zinc/49/96/53/557499653.db2.gz QCBNWBMHYZCSEE-QHCPKHFHSA-N 1 2 442.567 4.116 40 0 IIABLO COCc1cc(C[N@@H+]2CCO[C@@H](c3cccc(-c4cncnc4)n3)C2)ccc1OC(C)C ZINC000257256340 568691590 /nfs/dbraw/zinc/69/15/90/568691590.db2.gz KLAIDDOCNCUNPN-RUZDIDTESA-N 1 2 434.540 4.046 40 0 IIABLO COCc1cc(C[N@H+]2CCO[C@@H](c3cccc(-c4cncnc4)n3)C2)ccc1OC(C)C ZINC000257256340 568691591 /nfs/dbraw/zinc/69/15/91/568691591.db2.gz KLAIDDOCNCUNPN-RUZDIDTESA-N 1 2 434.540 4.046 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1)Cc1ccccc1F ZINC000257301805 568712225 /nfs/dbraw/zinc/71/22/25/568712225.db2.gz RZYZCHZFSDROSU-JOCHJYFZSA-N 1 2 425.479 4.339 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1)Cc1ccccc1F ZINC000257301805 568712226 /nfs/dbraw/zinc/71/22/26/568712226.db2.gz RZYZCHZFSDROSU-JOCHJYFZSA-N 1 2 425.479 4.339 40 0 IIABLO Cn1c(-c2ccc(F)cc2)c[nH+]c1Nc1cccc([C@@H]2CN(C(=O)C(C)(C)C)CCO2)n1 ZINC000257313557 568717077 /nfs/dbraw/zinc/71/70/77/568717077.db2.gz UTDPFCFJYXRSDY-FQEVSTJZSA-N 1 2 437.519 4.311 40 0 IIABLO Cc1[nH]c2ccc(F)cc2c1C[N@@H+]1CCO[C@@H](c2cc(Nc3nncs3)cc(C)n2)C1 ZINC000257327795 568723355 /nfs/dbraw/zinc/72/33/55/568723355.db2.gz XCTVLSQRFJGBIY-OAQYLSRUSA-N 1 2 438.532 4.487 40 0 IIABLO Cc1[nH]c2ccc(F)cc2c1C[N@H+]1CCO[C@@H](c2cc(Nc3nncs3)cc(C)n2)C1 ZINC000257327795 568723359 /nfs/dbraw/zinc/72/33/59/568723359.db2.gz XCTVLSQRFJGBIY-OAQYLSRUSA-N 1 2 438.532 4.487 40 0 IIABLO COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1O ZINC000261363454 568733020 /nfs/dbraw/zinc/73/30/20/568733020.db2.gz SFOKHRVYDISYKW-JOCHJYFZSA-O 1 2 445.524 4.116 40 0 IIABLO COc1ccc(NC(=O)c2cnn3c2C[N@H+](CC2CCCCC2)Cc2cccnc2-3)cc1 ZINC000306141569 568772113 /nfs/dbraw/zinc/77/21/13/568772113.db2.gz WASNHUFZYACPTC-UHFFFAOYSA-N 1 2 431.540 4.424 40 0 IIABLO COc1ccc(NC(=O)c2cnn3c2C[N@@H+](CC2CCCCC2)Cc2cccnc2-3)cc1 ZINC000306141569 568772116 /nfs/dbraw/zinc/77/21/16/568772116.db2.gz WASNHUFZYACPTC-UHFFFAOYSA-N 1 2 431.540 4.424 40 0 IIABLO CC(C)Nc1nc(Nc2ccccc2I)cc(-c2ccccc2)[nH+]1 ZINC000329042519 568810062 /nfs/dbraw/zinc/81/00/62/568810062.db2.gz SNBCQOBBRPALCZ-UHFFFAOYSA-N 1 2 430.293 4.156 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@H+](CC(=O)N4CCCC[C@H]4C)C3)c(=O)c2c1C ZINC000248150491 569207451 /nfs/dbraw/zinc/20/74/51/569207451.db2.gz BFECAFCITBSWLX-APWZRJJASA-N 1 2 444.645 4.236 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@@H+](CC(=O)N4CCCC[C@H]4C)C3)c(=O)c2c1C ZINC000248150491 569207452 /nfs/dbraw/zinc/20/74/52/569207452.db2.gz BFECAFCITBSWLX-APWZRJJASA-N 1 2 444.645 4.236 40 0 IIABLO Cn1cc(C[N@@H+]2CCO[C@@H](c3ccc(-c4ccc(C(N)=O)cc4)cn3)C2)c2cc(F)ccc21 ZINC000019693640 569229099 /nfs/dbraw/zinc/22/90/99/569229099.db2.gz DLEDKWCZNOPWBA-RUZDIDTESA-N 1 2 444.510 4.052 40 0 IIABLO Cn1cc(C[N@H+]2CCO[C@@H](c3ccc(-c4ccc(C(N)=O)cc4)cn3)C2)c2cc(F)ccc21 ZINC000019693640 569229100 /nfs/dbraw/zinc/22/91/00/569229100.db2.gz DLEDKWCZNOPWBA-RUZDIDTESA-N 1 2 444.510 4.052 40 0 IIABLO CC(C)Oc1ccccc1C[N@@H+]1CCO[C@H](c2c3cccnc3sc2C(=O)N(C)C)C1 ZINC000019703158 569232770 /nfs/dbraw/zinc/23/27/70/569232770.db2.gz RGHWLZULBMWNBJ-FQEVSTJZSA-N 1 2 439.581 4.359 40 0 IIABLO CC(C)Oc1ccccc1C[N@H+]1CCO[C@H](c2c3cccnc3sc2C(=O)N(C)C)C1 ZINC000019703158 569232771 /nfs/dbraw/zinc/23/27/71/569232771.db2.gz RGHWLZULBMWNBJ-FQEVSTJZSA-N 1 2 439.581 4.359 40 0 IIABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019703337 569233028 /nfs/dbraw/zinc/23/30/28/569233028.db2.gz VFRTYPKHOBPVMS-OAQYLSRUSA-N 1 2 448.592 4.500 40 0 IIABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019703337 569233029 /nfs/dbraw/zinc/23/30/29/569233029.db2.gz VFRTYPKHOBPVMS-OAQYLSRUSA-N 1 2 448.592 4.500 40 0 IIABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019703336 569233061 /nfs/dbraw/zinc/23/30/61/569233061.db2.gz VFRTYPKHOBPVMS-NRFANRHFSA-N 1 2 448.592 4.500 40 0 IIABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019703336 569233062 /nfs/dbraw/zinc/23/30/62/569233062.db2.gz VFRTYPKHOBPVMS-NRFANRHFSA-N 1 2 448.592 4.500 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2cccc3ncccc23)CCO1 ZINC000019703317 569233064 /nfs/dbraw/zinc/23/30/64/569233064.db2.gz GJCJDLYLTRWNBI-HXUWFJFHSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2cccc3ncccc23)CCO1 ZINC000019703317 569233065 /nfs/dbraw/zinc/23/30/65/569233065.db2.gz GJCJDLYLTRWNBI-HXUWFJFHSA-N 1 2 432.549 4.120 40 0 IIABLO CC(C)[C@@H](CO)Nc1nc(NCc2ccccc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329021774 569583231 /nfs/dbraw/zinc/58/32/31/569583231.db2.gz OJHPRTHITFARMJ-HXUWFJFHSA-N 1 2 441.373 4.947 40 0 IIABLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c(Br)c3c1[C@H](C2)[N@H+](C)CC3 ZINC000012416784 291382660 /nfs/dbraw/zinc/38/26/60/291382660.db2.gz UBIRBSHOBFFLDX-AWEZNQCLSA-N 1 2 434.330 4.236 40 0 IIABLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c(Br)c3c1[C@H](C2)[N@@H+](C)CC3 ZINC000012416784 291382663 /nfs/dbraw/zinc/38/26/63/291382663.db2.gz UBIRBSHOBFFLDX-AWEZNQCLSA-N 1 2 434.330 4.236 40 0 IIABLO CC(C)C[C@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013505032 132348402 /nfs/dbraw/zinc/34/84/02/132348402.db2.gz YDTHPZHTAIKNPY-HXUWFJFHSA-N 1 2 448.493 4.243 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@H+](CC(=O)NC4CCCCC4)C3)c(=O)c2c1C ZINC000012184119 526888517 /nfs/dbraw/zinc/88/85/17/526888517.db2.gz DMNISVRTCDBMGD-IBGZPJMESA-N 1 2 444.645 4.284 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@@H+](CC(=O)NC4CCCCC4)C3)c(=O)c2c1C ZINC000012184119 526888521 /nfs/dbraw/zinc/88/85/21/526888521.db2.gz DMNISVRTCDBMGD-IBGZPJMESA-N 1 2 444.645 4.284 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@H+](CC(=O)N4CCCCCC4)C3)c(=O)c2c1C ZINC000012184131 526889373 /nfs/dbraw/zinc/88/93/73/526889373.db2.gz SYUYGOJOPLZTIN-IBGZPJMESA-N 1 2 444.645 4.238 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@@H+](CC(=O)N4CCCCCC4)C3)c(=O)c2c1C ZINC000012184131 526889380 /nfs/dbraw/zinc/88/93/80/526889380.db2.gz SYUYGOJOPLZTIN-IBGZPJMESA-N 1 2 444.645 4.238 40 0 IIABLO OCCN1CC[NH+](CCCN2c3ccsc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022463185 527552689 /nfs/dbraw/zinc/55/26/89/527552689.db2.gz HDPDWVAJUZMKRW-UHFFFAOYSA-N 1 2 443.560 4.370 40 0 in-man IIABLO S=C(NCC[NH+]1CCOCC1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408573181 555922998 /nfs/dbraw/zinc/92/29/98/555922998.db2.gz ITJMDBDYIKRGDW-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO O=S1(=O)C[C@@H]2[NH+]=C(SCc3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000032508580 556540063 /nfs/dbraw/zinc/54/00/63/556540063.db2.gz IAXOBSXKMWRMQB-ZWKOTPCHSA-N 1 2 441.405 4.264 40 0 IIABLO O=S1(=O)C[C@@H]2[NH+]=C(SCc3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3)[C@H]2C1 ZINC000032508578 556540091 /nfs/dbraw/zinc/54/00/91/556540091.db2.gz IAXOBSXKMWRMQB-ROUUACIJSA-N 1 2 441.405 4.264 40 0 IIABLO COCCOc1ccc(C[N@@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1 ZINC000019116887 556700278 /nfs/dbraw/zinc/70/02/78/556700278.db2.gz RGZHFRYDNWLACB-LJQANCHMSA-N 1 2 434.462 4.419 40 0 IIABLO COCCOc1ccc(C[N@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1 ZINC000019116887 556700279 /nfs/dbraw/zinc/70/02/79/556700279.db2.gz RGZHFRYDNWLACB-LJQANCHMSA-N 1 2 434.462 4.419 40 0 IIABLO O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257329758 556705569 /nfs/dbraw/zinc/70/55/69/556705569.db2.gz XLKHEBZRKQTXLX-NRFANRHFSA-N 1 2 426.520 4.409 40 0 IIABLO Cc1cccnc1[C@@H](O)c1cccc(F)c1N1CC[NH+](Cc2ccc(F)cc2F)CC1 ZINC000019237683 556722839 /nfs/dbraw/zinc/72/28/39/556722839.db2.gz KPCNOAGBVHMANS-DEOSSOPVSA-N 1 2 427.470 4.211 40 0 IIABLO O=C(COC[C@H]1CCCO1)N1CCC[C@@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019373373 556750433 /nfs/dbraw/zinc/75/04/33/556750433.db2.gz KDLFPQMWFIGDPR-IEBWSBKVSA-N 1 2 440.569 4.041 40 0 IIABLO Cc1cnc(C(=O)N2CCC[C@H](c3cc(Oc4ccc(N(C)C)cc4)cc(C)[nH+]3)C2)cn1 ZINC000019570346 556810495 /nfs/dbraw/zinc/81/04/95/556810495.db2.gz DZGCGQKCTGZKMI-IBGZPJMESA-N 1 2 431.540 4.367 40 0 IIABLO COCCC[NH2+][C@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21 ZINC000019593322 556829839 /nfs/dbraw/zinc/82/98/39/556829839.db2.gz ADVSTMUCGOAHOJ-OAQYLSRUSA-N 1 2 448.527 4.179 40 0 IIABLO CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCC(c2ccc(-c3ccc(N)[nH+]c3)cn2)CC1 ZINC000019688044 556842612 /nfs/dbraw/zinc/84/26/12/556842612.db2.gz CYFQFJSIKPXWGL-XMMPIXPASA-N 1 2 446.551 4.298 40 0 IIABLO CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCC[N@H+](CC(=O)Nc3ccccc3F)C2)n1 ZINC000019694653 556850753 /nfs/dbraw/zinc/85/07/53/556850753.db2.gz MBNMQAZYCBDNQU-LJQANCHMSA-N 1 2 433.531 4.167 40 0 IIABLO CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCC[N@@H+](CC(=O)Nc3ccccc3F)C2)n1 ZINC000019694653 556850757 /nfs/dbraw/zinc/85/07/57/556850757.db2.gz MBNMQAZYCBDNQU-LJQANCHMSA-N 1 2 433.531 4.167 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccn1 ZINC000019695830 556852748 /nfs/dbraw/zinc/85/27/48/556852748.db2.gz PGHCZNXMYBFCFO-QHCPKHFHSA-N 1 2 427.552 4.387 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccn1 ZINC000019695830 556852752 /nfs/dbraw/zinc/85/27/52/556852752.db2.gz PGHCZNXMYBFCFO-QHCPKHFHSA-N 1 2 427.552 4.387 40 0 IIABLO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CC[N@H+](Cc1cccc(OC3CCCC3)c1)C2 ZINC000019707415 556867276 /nfs/dbraw/zinc/86/72/76/556867276.db2.gz QLZVHWPGPKUEQT-DEOSSOPVSA-N 1 2 449.599 4.081 40 0 IIABLO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CC[N@@H+](Cc1cccc(OC3CCCC3)c1)C2 ZINC000019707415 556867279 /nfs/dbraw/zinc/86/72/79/556867279.db2.gz QLZVHWPGPKUEQT-DEOSSOPVSA-N 1 2 449.599 4.081 40 0 IIABLO COc1ccccc1CNC(=O)c1cnc([C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)nc1C ZINC000019755278 556898689 /nfs/dbraw/zinc/89/86/89/556898689.db2.gz NAHMCOWSOFXRGZ-JOCHJYFZSA-N 1 2 434.515 4.200 40 0 IIABLO COc1ccccc1CNC(=O)c1cnc([C@H]2CCC[N@H+]2Cc2ccc(F)cc2)nc1C ZINC000019755278 556898690 /nfs/dbraw/zinc/89/86/90/556898690.db2.gz NAHMCOWSOFXRGZ-JOCHJYFZSA-N 1 2 434.515 4.200 40 0 IIABLO CC(C)Oc1ccccc1C[N@@H+]1CCO[C@H](c2cc(C(=O)N(C)C)c3ccccc3n2)C1 ZINC000019762885 556907834 /nfs/dbraw/zinc/90/78/34/556907834.db2.gz YZUVUTRHMQFFRD-VWLOTQADSA-N 1 2 433.552 4.297 40 0 IIABLO CC(C)Oc1ccccc1C[N@H+]1CCO[C@H](c2cc(C(=O)N(C)C)c3ccccc3n2)C1 ZINC000019762885 556907838 /nfs/dbraw/zinc/90/78/38/556907838.db2.gz YZUVUTRHMQFFRD-VWLOTQADSA-N 1 2 433.552 4.297 40 0 IIABLO Cc1cc2nc(C3CC[NH+](Cc4n[nH]nc4-c4ccccc4)CC3)cc(C(F)(F)F)n2n1 ZINC000072340797 556912566 /nfs/dbraw/zinc/91/25/66/556912566.db2.gz UUQNYSQAUQOUQB-UHFFFAOYSA-N 1 2 441.461 4.221 40 0 IIABLO Cc1cccc(Nc2ccc([C@H]3CCCN(C(=O)CCc4nnc(C(C)C)o4)C3)nc2)[nH+]1 ZINC000072353499 556927116 /nfs/dbraw/zinc/92/71/16/556927116.db2.gz XKZMIEYDEWWZOY-SFHVURJKSA-N 1 2 434.544 4.374 40 0 IIABLO Cc1cc(N2CC[C@@H](c3cc(CCOc4cccc(C(F)(F)F)c4)n[nH]3)C2)nc(C)[nH+]1 ZINC000072371422 556938725 /nfs/dbraw/zinc/93/87/25/556938725.db2.gz KNAFBIYWZNKHPF-MRXNPFEDSA-N 1 2 431.462 4.451 40 0 IIABLO Cc1cnc(Nc2nc(C)nc3c2CC[N@@H+](CC(=O)N(C(C)C)C2CCCCC2)C3)s1 ZINC000072380786 556958508 /nfs/dbraw/zinc/95/85/08/556958508.db2.gz HATNFWOTSBSIJR-UHFFFAOYSA-N 1 2 442.633 4.221 40 0 IIABLO Cc1cnc(Nc2nc(C)nc3c2CC[N@H+](CC(=O)N(C(C)C)C2CCCCC2)C3)s1 ZINC000072380786 556958510 /nfs/dbraw/zinc/95/85/10/556958510.db2.gz HATNFWOTSBSIJR-UHFFFAOYSA-N 1 2 442.633 4.221 40 0 IIABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3ccc(OC)c(CO)c3)cc2N1 ZINC000072389785 556959820 /nfs/dbraw/zinc/95/98/20/556959820.db2.gz PLCQMMASBSKWMC-YVWKXTFCSA-N 1 2 438.494 4.419 40 0 IIABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3ccc(OC)c(CO)c3)cc2N1 ZINC000072389785 556959823 /nfs/dbraw/zinc/95/98/23/556959823.db2.gz PLCQMMASBSKWMC-YVWKXTFCSA-N 1 2 438.494 4.419 40 0 IIABLO Cc1cc(C)cc(C(=O)N2C[C@H](c3cn(C(C)C)c[nH+]3)[C@@]3(C2)CCCN(CC2CC2)C3=O)c1 ZINC000585106622 557040500 /nfs/dbraw/zinc/04/05/00/557040500.db2.gz CYVHPSDPIIBAPC-KCWPFWIISA-N 1 2 448.611 4.339 40 0 IIABLO Cc1cc(C)cc(C(=O)N2C[C@@H](c3cn(C(C)C)c[nH+]3)[C@]3(C2)CCCN(CC2CC2)C3=O)c1 ZINC000585106623 557040538 /nfs/dbraw/zinc/04/05/38/557040538.db2.gz CYVHPSDPIIBAPC-WNCULLNHSA-N 1 2 448.611 4.339 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)cc12 ZINC000000894270 557116768 /nfs/dbraw/zinc/11/67/68/557116768.db2.gz JYGXRNDOZAPSDU-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)cc12 ZINC000000894270 557116770 /nfs/dbraw/zinc/11/67/70/557116770.db2.gz JYGXRNDOZAPSDU-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442409 557130200 /nfs/dbraw/zinc/13/02/00/557130200.db2.gz GFAAQLFYJTXASE-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442409 557130203 /nfs/dbraw/zinc/13/02/03/557130203.db2.gz GFAAQLFYJTXASE-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000026781402 557248525 /nfs/dbraw/zinc/24/85/25/557248525.db2.gz QUVORWIOPONFPL-AREMUKBSSA-N 1 2 430.592 4.450 40 0 IIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cc2ccc(C)cc2[nH]c1=O ZINC000057608214 557255043 /nfs/dbraw/zinc/25/50/43/557255043.db2.gz QUZLYEUGIFEGCE-JOCHJYFZSA-N 1 2 430.556 4.190 40 0 IIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cc2ccc(C)cc2[nH]c1=O ZINC000057608214 557255046 /nfs/dbraw/zinc/25/50/46/557255046.db2.gz QUZLYEUGIFEGCE-JOCHJYFZSA-N 1 2 430.556 4.190 40 0 IIABLO COc1ccc2c(c1)CC[C@@H]1[C@H]3CC[C@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@H]21 ZINC000105365741 557331448 /nfs/dbraw/zinc/33/14/48/557331448.db2.gz UXZOQOXHDQJUIB-OXCVBPRPSA-N 1 2 427.585 4.185 40 0 IIABLO c1ccc(CCn2nnnc2[C@H](c2ccncc2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000013561761 557352345 /nfs/dbraw/zinc/35/23/45/557352345.db2.gz JDHKGWFHDJHARU-SANMLTNESA-N 1 2 438.579 4.355 40 0 IIABLO COCCNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2ccc3[nH]ccc3c2)CCO1 ZINC000072356249 557387762 /nfs/dbraw/zinc/38/77/62/557387762.db2.gz SCILUVYHWZCRNN-OAQYLSRUSA-N 1 2 449.576 4.332 40 0 IIABLO COCCNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2ccc3[nH]ccc3c2)CCO1 ZINC000072356249 557387764 /nfs/dbraw/zinc/38/77/64/557387764.db2.gz SCILUVYHWZCRNN-OAQYLSRUSA-N 1 2 449.576 4.332 40 0 IIABLO O=C(c1ccco1)N(CCC[NH+]1CCOCC1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000020097656 557515091 /nfs/dbraw/zinc/51/50/91/557515091.db2.gz NLMIPWYPNZMDPU-UHFFFAOYSA-N 1 2 431.945 4.426 40 0 IIABLO CCCn1c2ccc(S(=O)(=O)Nc3ccc([NH+]4CCCCC4)cc3)cc2sc1=O ZINC000224981172 557674308 /nfs/dbraw/zinc/67/43/08/557674308.db2.gz JLLZELOMSDFHBW-UHFFFAOYSA-N 1 2 431.583 4.264 40 0 IIABLO COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@H]21 ZINC000033933789 557810415 /nfs/dbraw/zinc/81/04/15/557810415.db2.gz UXZOQOXHDQJUIB-VEGWMBEDSA-N 1 2 427.585 4.185 40 0 IIABLO COc1ccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000015675848 560095683 /nfs/dbraw/zinc/09/56/83/560095683.db2.gz BBVSECNBAFTYDW-IBGZPJMESA-N 1 2 435.871 4.062 40 0 biogenic,in-vitro IIABLO COc1ccc(C(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000015675848 560095684 /nfs/dbraw/zinc/09/56/84/560095684.db2.gz BBVSECNBAFTYDW-IBGZPJMESA-N 1 2 435.871 4.062 40 0 biogenic,in-vitro IIABLO Cc1nc([C@H]2CCC[N@@H+]2Cc2ccc(O)cc2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 ZINC000257237180 568682457 /nfs/dbraw/zinc/68/24/57/568682457.db2.gz HFLZWVLXHKKJKY-HSZRJFAPSA-N 1 2 446.526 4.446 40 0 IIABLO Cc1nc([C@H]2CCC[N@H+]2Cc2ccc(O)cc2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 ZINC000257237180 568682459 /nfs/dbraw/zinc/68/24/59/568682459.db2.gz HFLZWVLXHKKJKY-HSZRJFAPSA-N 1 2 446.526 4.446 40 0 IIABLO COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3Cn3cc[nH+]c3)n2)c1 ZINC000257237930 568682865 /nfs/dbraw/zinc/68/28/65/568682865.db2.gz HIWPMNLQYLHOFM-XMMPIXPASA-N 1 2 439.519 4.374 40 0 IIABLO C[N@H+](CC(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccn1 ZINC000257248769 568687828 /nfs/dbraw/zinc/68/78/28/568687828.db2.gz JFCWWOJLVMOGOR-QFIPXVFZSA-N 1 2 438.959 4.499 40 0 IIABLO C[N@@H+](CC(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccn1 ZINC000257248769 568687829 /nfs/dbraw/zinc/68/78/29/568687829.db2.gz JFCWWOJLVMOGOR-QFIPXVFZSA-N 1 2 438.959 4.499 40 0 IIABLO Cc1ccc(F)cc1NC(=O)C[N@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257274863 568699868 /nfs/dbraw/zinc/69/98/68/568699868.db2.gz NMYARKLTPWNWIB-LADGPHEKSA-N 1 2 432.511 4.142 40 0 IIABLO Cc1ccc(F)cc1NC(=O)C[N@@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257274863 568699872 /nfs/dbraw/zinc/69/98/72/568699872.db2.gz NMYARKLTPWNWIB-LADGPHEKSA-N 1 2 432.511 4.142 40 0 IIABLO COc1cccc(OCCc2cc([C@@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)n[nH]2)c1 ZINC000257278355 568701388 /nfs/dbraw/zinc/70/13/88/568701388.db2.gz OBXWHAUYTUNBBW-SANMLTNESA-N 1 2 444.535 4.162 40 0 IIABLO COc1cccc(OCCc2cc([C@@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)n[nH]2)c1 ZINC000257278355 568701392 /nfs/dbraw/zinc/70/13/92/568701392.db2.gz OBXWHAUYTUNBBW-SANMLTNESA-N 1 2 444.535 4.162 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@@H+]1CCO[C@H](c3ccc(Nc4ccccn4)cn3)C1)CO2 ZINC000257280569 568702468 /nfs/dbraw/zinc/70/24/68/568702468.db2.gz OLKCILOBSVGQRW-DEOSSOPVSA-N 1 2 430.508 4.078 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@H+]1CCO[C@H](c3ccc(Nc4ccccn4)cn3)C1)CO2 ZINC000257280569 568702472 /nfs/dbraw/zinc/70/24/72/568702472.db2.gz OLKCILOBSVGQRW-DEOSSOPVSA-N 1 2 430.508 4.078 40 0 IIABLO CC(C)n1c(CN2CCO[C@@H](c3ccc(-c4ccc(N)[nH+]c4)cn3)C2)nc2ccccc21 ZINC000257314141 568717411 /nfs/dbraw/zinc/71/74/11/568717411.db2.gz UVMRBQBJAYERNM-HSZRJFAPSA-N 1 2 428.540 4.230 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3cccnc3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257329394 568724236 /nfs/dbraw/zinc/72/42/36/568724236.db2.gz XJUVPGFGSJHDKP-XMMPIXPASA-N 1 2 446.599 4.023 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3cccnc3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257329394 568724238 /nfs/dbraw/zinc/72/42/38/568724238.db2.gz XJUVPGFGSJHDKP-XMMPIXPASA-N 1 2 446.599 4.023 40 0 IIABLO COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1O ZINC000261363455 568733140 /nfs/dbraw/zinc/73/31/40/568733140.db2.gz SFOKHRVYDISYKW-QFIPXVFZSA-O 1 2 445.524 4.116 40 0 IIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(Cl)c1Cl ZINC000261363848 568733543 /nfs/dbraw/zinc/73/35/43/568733543.db2.gz XFYONUJLKRBNOV-LJQANCHMSA-O 1 2 448.355 4.469 40 0 IIABLO CCNc1nc(Nc2ccc(OC)c(OC)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329036444 568810109 /nfs/dbraw/zinc/81/01/09/568810109.db2.gz RIVANHPDUHIEJF-UHFFFAOYSA-N 1 2 434.418 4.079 40 0 IIABLO Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C[NH+]4C[C@H](C)O[C@@H](C)C4)C3)c(-c3cccnc3)c2c1 ZINC000248337502 569207645 /nfs/dbraw/zinc/20/76/45/569207645.db2.gz QBMLGKPBXARUED-JAXLGGSGSA-N 1 2 446.595 4.354 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@@H](c2c3cccnc3sc2C(=O)NC(C)C)C1 ZINC000019703308 569233015 /nfs/dbraw/zinc/23/30/15/569233015.db2.gz ZFPZIICYSZYLLE-HXUWFJFHSA-N 1 2 439.581 4.325 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@@H](c2c3cccnc3sc2C(=O)NC(C)C)C1 ZINC000019703308 569233016 /nfs/dbraw/zinc/23/30/16/569233016.db2.gz ZFPZIICYSZYLLE-HXUWFJFHSA-N 1 2 439.581 4.325 40 0 IIABLO CCOc1ccc(NC(=O)COC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000139000157 569254451 /nfs/dbraw/zinc/25/44/51/569254451.db2.gz KYLFVQQXFPFMAE-UHFFFAOYSA-N 1 2 432.520 4.269 40 0 IIABLO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C ZINC000009953324 569298669 /nfs/dbraw/zinc/29/86/69/569298669.db2.gz KWVQAKUXHIUMNS-RXFYRGCNSA-N 1 2 447.624 4.451 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1c[nH]nc1-c1ccccc1 ZINC000261366008 569315979 /nfs/dbraw/zinc/31/59/79/569315979.db2.gz WWVLOZZBGVODPC-NRFANRHFSA-O 1 2 431.545 4.391 40 0 IIABLO O=C1CCCc2nc(N3CCN(c4cccc[nH+]4)CC3)nc(Nc3ccc(Cl)cc3)c21 ZINC000009937646 132332220 /nfs/dbraw/zinc/33/22/20/132332220.db2.gz SAURWPBCBSRZQP-UHFFFAOYSA-N 1 2 434.931 4.114 40 0 IIABLO CC(C)(C)OC(=O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022053668 518795537 /nfs/dbraw/zinc/79/55/37/518795537.db2.gz CRBIKYGPQWQMAG-XMMPIXPASA-N 1 2 445.003 4.405 40 0 in-vitro IIABLO C[N@@H+]1C[C@@H](NC(=O)Nc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 ZINC000020464127 524011826 /nfs/dbraw/zinc/01/18/26/524011826.db2.gz ALRCKOFRBKODLT-RDJZCZTQSA-N 1 2 447.417 4.202 40 0 biogenic,in-vitro IIABLO C[N@H+]1C[C@@H](NC(=O)Nc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 ZINC000020464127 524011827 /nfs/dbraw/zinc/01/18/27/524011827.db2.gz ALRCKOFRBKODLT-RDJZCZTQSA-N 1 2 447.417 4.202 40 0 biogenic,in-vitro IIABLO CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CC[NH+](C)CC3)cc2s1 ZINC000408749662 556231340 /nfs/dbraw/zinc/23/13/40/556231340.db2.gz RXRQZYQDRDJSOC-UHFFFAOYSA-N 1 2 440.594 4.048 40 0 IIABLO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)c(OC)c1)[NH+]1C[C@@H](C)C[C@H](C)C1)S2 ZINC000036370453 556306957 /nfs/dbraw/zinc/30/69/57/556306957.db2.gz SRKGKCBQIXHYPJ-CKFHNAJUSA-N 1 2 430.574 4.143 40 0 IIABLO COc1ccc(S(=O)(=O)N2CCC(c3[nH+]c(C)n4c(C)c(C)sc34)CC2)cc1F ZINC000012087564 556400547 /nfs/dbraw/zinc/40/05/47/556400547.db2.gz FEFGBMREYOMWRA-UHFFFAOYSA-N 1 2 437.562 4.037 40 0 IIABLO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](c2[nH+]c(C)n3c(C)c(C)sc23)C1 ZINC000012087573 556400572 /nfs/dbraw/zinc/40/05/72/556400572.db2.gz MICQHQVHSUVPDG-OAHLLOKOSA-N 1 2 437.562 4.037 40 0 IIABLO CC(=O)N1CC[N@H+](Cc2cccc(Oc3ncccn3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257339933 556707087 /nfs/dbraw/zinc/70/70/87/556707087.db2.gz ZDUOXXIMONDIOI-VWLOTQADSA-N 1 2 446.551 4.462 40 0 IIABLO CC(=O)N1CC[N@@H+](Cc2cccc(Oc3ncccn3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257339933 556707089 /nfs/dbraw/zinc/70/70/89/556707089.db2.gz ZDUOXXIMONDIOI-VWLOTQADSA-N 1 2 446.551 4.462 40 0 IIABLO CCCCOc1ccc(NC(=O)C[N@@H+]2C[C@H](OCc3ccccc3)[C@]3(CCCO3)C2)cc1 ZINC000257302947 556717464 /nfs/dbraw/zinc/71/74/64/556717464.db2.gz SFCBIZGKOZXWMA-AHWVRZQESA-N 1 2 438.568 4.254 40 0 IIABLO CCCCOc1ccc(NC(=O)C[N@H+]2C[C@H](OCc3ccccc3)[C@]3(CCCO3)C2)cc1 ZINC000257302947 556717467 /nfs/dbraw/zinc/71/74/67/556717467.db2.gz SFCBIZGKOZXWMA-AHWVRZQESA-N 1 2 438.568 4.254 40 0 IIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000925696 556752750 /nfs/dbraw/zinc/75/27/50/556752750.db2.gz UETIFUHSDURBRW-UHFFFAOYSA-N 1 2 442.567 4.183 40 0 IIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000925696 556752751 /nfs/dbraw/zinc/75/27/51/556752751.db2.gz UETIFUHSDURBRW-UHFFFAOYSA-N 1 2 442.567 4.183 40 0 IIABLO Cc1ccc2c(c1)cc(C[N@H+](Cc1nnnn1C1CCCC1)C1CCCCC1)c1nnnn12 ZINC000001367535 556791808 /nfs/dbraw/zinc/79/18/08/556791808.db2.gz YJRVZNITPDDKEF-UHFFFAOYSA-N 1 2 445.575 4.022 40 0 IIABLO Cc1ccc2c(c1)cc(C[N@@H+](Cc1nnnn1C1CCCC1)C1CCCCC1)c1nnnn12 ZINC000001367535 556791810 /nfs/dbraw/zinc/79/18/10/556791810.db2.gz YJRVZNITPDDKEF-UHFFFAOYSA-N 1 2 445.575 4.022 40 0 IIABLO Cc1ccc2c(c1)cc(C[N@H+](Cc1nnnn1C1CCCCC1)C1CCCC1)c1nnnn12 ZINC000001367521 556791824 /nfs/dbraw/zinc/79/18/24/556791824.db2.gz GMGAMTJDSAWJRV-UHFFFAOYSA-N 1 2 445.575 4.022 40 0 IIABLO Cc1ccc2c(c1)cc(C[N@@H+](Cc1nnnn1C1CCCCC1)C1CCCC1)c1nnnn12 ZINC000001367521 556791825 /nfs/dbraw/zinc/79/18/25/556791825.db2.gz GMGAMTJDSAWJRV-UHFFFAOYSA-N 1 2 445.575 4.022 40 0 IIABLO Cc1cc(C)cc(NC(=O)NC2CC[NH+](CC(=O)Nc3cccc(Cl)c3C)CC2)c1 ZINC000004909223 556825862 /nfs/dbraw/zinc/82/58/62/556825862.db2.gz ZENIPVBFTBRPGR-UHFFFAOYSA-N 1 2 428.964 4.490 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1C ZINC000006442587 556835900 /nfs/dbraw/zinc/83/59/00/556835900.db2.gz HQSYIGKARJHPNI-XMMPIXPASA-N 1 2 442.567 4.001 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1CN(Cc2c(C)[nH+]c3cc(C)ccn32)CCO1 ZINC000019697608 556854932 /nfs/dbraw/zinc/85/49/32/556854932.db2.gz ITHTZDZCLMBSNV-IBGZPJMESA-N 1 2 434.565 4.099 40 0 IIABLO COc1ccc(-c2ccc(C[N@@H+]3CCC[C@H]3c3nc4c(c(C)n3)CC(=O)N4C)cc2)cc1 ZINC000019744191 556889919 /nfs/dbraw/zinc/88/99/19/556889919.db2.gz FBAZRGIBDJYSOW-QHCPKHFHSA-N 1 2 428.536 4.317 40 0 IIABLO COc1ccc(-c2ccc(C[N@H+]3CCC[C@H]3c3nc4c(c(C)n3)CC(=O)N4C)cc2)cc1 ZINC000019744191 556889921 /nfs/dbraw/zinc/88/99/21/556889921.db2.gz FBAZRGIBDJYSOW-QHCPKHFHSA-N 1 2 428.536 4.317 40 0 IIABLO Cc1nc(N2CCCCC2)cc(CC2CCN(C(=O)c3nccc4ccccc43)CC2)[nH+]1 ZINC000019758501 556902073 /nfs/dbraw/zinc/90/20/73/556902073.db2.gz PIOMYWWGOLYLNU-UHFFFAOYSA-N 1 2 429.568 4.418 40 0 IIABLO COc1ccccc1OCCCNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](C)CCO1 ZINC000072352673 556925104 /nfs/dbraw/zinc/92/51/04/556925104.db2.gz IFBMLVDXABJVGD-HXUWFJFHSA-N 1 2 440.565 4.112 40 0 IIABLO COc1ccccc1OCCCNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](C)CCO1 ZINC000072352673 556925107 /nfs/dbraw/zinc/92/51/07/556925107.db2.gz IFBMLVDXABJVGD-HXUWFJFHSA-N 1 2 440.565 4.112 40 0 IIABLO Cc1ccc2oc(=O)n(CC(=O)N3CCC[C@@H]3c3ccc(Nc4[nH+]cccc4C)cn3)c2c1 ZINC000072353110 556925425 /nfs/dbraw/zinc/92/54/25/556925425.db2.gz SXCOXQUPJBBELH-HXUWFJFHSA-N 1 2 443.507 4.109 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCCN(C(=O)c3ccc4c(c3)CCCN4C)C2)n1 ZINC000072353793 556928363 /nfs/dbraw/zinc/92/83/63/556928363.db2.gz JNLRCNVQLYMJIM-QFIPXVFZSA-N 1 2 441.579 4.436 40 0 IIABLO O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000019932321 556948969 /nfs/dbraw/zinc/94/89/69/556948969.db2.gz VCTINWQYLPTQCQ-UHFFFAOYSA-N 1 2 439.408 4.489 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@@H+]1CCO[C@@H](c3cccc(Nc4ccccn4)n3)C1)CO2 ZINC000257232065 568679978 /nfs/dbraw/zinc/67/99/78/568679978.db2.gz GJHLONRUPUOPNW-HSZRJFAPSA-N 1 2 430.508 4.078 40 0 IIABLO COc1ccc2c(c1)C=C(C[N@H+]1CCO[C@@H](c3cccc(Nc4ccccn4)n3)C1)CO2 ZINC000257232065 568679982 /nfs/dbraw/zinc/67/99/82/568679982.db2.gz GJHLONRUPUOPNW-HSZRJFAPSA-N 1 2 430.508 4.078 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1)Cc1ccccc1F ZINC000257235491 568681957 /nfs/dbraw/zinc/68/19/57/568681957.db2.gz GYBXGQSKECPAAT-HXUWFJFHSA-N 1 2 439.506 4.382 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1)Cc1ccccc1F ZINC000257235491 568681958 /nfs/dbraw/zinc/68/19/58/568681958.db2.gz GYBXGQSKECPAAT-HXUWFJFHSA-N 1 2 439.506 4.382 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257252803 568689955 /nfs/dbraw/zinc/68/99/55/568689955.db2.gz JWENYNFUGMSDMK-XMMPIXPASA-N 1 2 449.574 4.281 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257252803 568689956 /nfs/dbraw/zinc/68/99/56/568689956.db2.gz JWENYNFUGMSDMK-XMMPIXPASA-N 1 2 449.574 4.281 40 0 IIABLO COCc1cc(C[N@@H+]2CCO[C@H](c3cccc(-c4cncnc4)n3)C2)ccc1OC(C)C ZINC000257256341 568691602 /nfs/dbraw/zinc/69/16/02/568691602.db2.gz KLAIDDOCNCUNPN-VWLOTQADSA-N 1 2 434.540 4.046 40 0 IIABLO COCc1cc(C[N@H+]2CCO[C@H](c3cccc(-c4cncnc4)n3)C2)ccc1OC(C)C ZINC000257256341 568691603 /nfs/dbraw/zinc/69/16/03/568691603.db2.gz KLAIDDOCNCUNPN-VWLOTQADSA-N 1 2 434.540 4.046 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+]3Cc3ccccc3F)nn2c1C ZINC000257261004 568693641 /nfs/dbraw/zinc/69/36/41/568693641.db2.gz LFJJQZMNNOOJIM-QHCPKHFHSA-N 1 2 437.563 4.281 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@H+]3Cc3ccccc3F)nn2c1C ZINC000257261004 568693645 /nfs/dbraw/zinc/69/36/45/568693645.db2.gz LFJJQZMNNOOJIM-QHCPKHFHSA-N 1 2 437.563 4.281 40 0 IIABLO Cc1cnc(NC(=O)C[NH+]2CCC(c3cccc(Nc4nc(C)c(C)s4)n3)CC2)s1 ZINC000257292995 568708081 /nfs/dbraw/zinc/70/80/81/568708081.db2.gz QNSYSHZPBKIUFY-UHFFFAOYSA-N 1 2 442.614 4.482 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1ccccn1 ZINC000257308336 568714942 /nfs/dbraw/zinc/71/49/42/568714942.db2.gz TWJOTRZARBEKRK-IBGZPJMESA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1ccccn1 ZINC000257308336 568714943 /nfs/dbraw/zinc/71/49/43/568714943.db2.gz TWJOTRZARBEKRK-IBGZPJMESA-N 1 2 438.959 4.152 40 0 IIABLO Cc1cc(Nc2cccc([C@H]3C[N@H+](Cc4ccc5c(c4)CC(C)(C)O5)CCO3)n2)nn1C ZINC000257324310 568721914 /nfs/dbraw/zinc/72/19/14/568721914.db2.gz WOCLLXAQGFPMAZ-JOCHJYFZSA-N 1 2 433.556 4.154 40 0 IIABLO Cc1cc(Nc2cccc([C@H]3C[N@@H+](Cc4ccc5c(c4)CC(C)(C)O5)CCO3)n2)nn1C ZINC000257324310 568721916 /nfs/dbraw/zinc/72/19/16/568721916.db2.gz WOCLLXAQGFPMAZ-JOCHJYFZSA-N 1 2 433.556 4.154 40 0 IIABLO Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000095863090 568792013 /nfs/dbraw/zinc/79/20/13/568792013.db2.gz BTGUKMUBVDODEV-SANMLTNESA-N 1 2 430.592 4.450 40 0 IIABLO Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1 ZINC000222464445 569182068 /nfs/dbraw/zinc/18/20/68/569182068.db2.gz ZQSHPQUUBCEGJW-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1 ZINC000222464445 569182069 /nfs/dbraw/zinc/18/20/69/569182069.db2.gz ZQSHPQUUBCEGJW-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO CCOc1ccccc1Cc1ccc([C@H]2C[N@H+](Cc3cccnc3N(C)C)CCO2)nc1 ZINC000019692279 569227787 /nfs/dbraw/zinc/22/77/87/569227787.db2.gz QYULWRXQYUOLBB-RUZDIDTESA-N 1 2 432.568 4.106 40 0 IIABLO CCOc1ccccc1Cc1ccc([C@H]2C[N@@H+](Cc3cccnc3N(C)C)CCO2)nc1 ZINC000019692279 569227788 /nfs/dbraw/zinc/22/77/88/569227788.db2.gz QYULWRXQYUOLBB-RUZDIDTESA-N 1 2 432.568 4.106 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC2CCCC2)cc1 ZINC000261364780 569315729 /nfs/dbraw/zinc/31/57/29/569315729.db2.gz NQCJWERTAGPHRJ-QHCPKHFHSA-O 1 2 449.556 4.093 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(OCC)c1 ZINC000261363298 569315763 /nfs/dbraw/zinc/31/57/63/569315763.db2.gz QZZOPEJAIDWWDL-NRFANRHFSA-O 1 2 439.561 4.496 40 0 IIABLO CC(C)[C@@H](CO)Nc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329059494 569583252 /nfs/dbraw/zinc/58/32/52/569583252.db2.gz WGUODZZVNFUHFB-HXUWFJFHSA-N 1 2 441.373 4.947 40 0 IIABLO CC[C@H](c1nnnn1CCc1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013505424 132348894 /nfs/dbraw/zinc/34/88/94/132348894.db2.gz IPKUHBRGIFTLQF-OAQYLSRUSA-N 1 2 444.505 4.208 40 0 IIABLO O=C(C[NH+]1CCC(NC(=O)C2CC2)CC1)N1c2ccccc2Sc2ccc(Cl)cc21 ZINC000012644644 526728773 /nfs/dbraw/zinc/72/87/73/526728773.db2.gz RNHYMPYANHWELF-UHFFFAOYSA-N 1 2 441.984 4.460 40 0 IIABLO Cc1cc2[nH+]cn(CCC(=O)N3CCCC[C@H]3CCNC(=O)c3ccccc3)c2cc1C ZINC000257219085 556700905 /nfs/dbraw/zinc/70/09/05/556700905.db2.gz DFNANHNWZHLBRU-QFIPXVFZSA-N 1 2 432.568 4.244 40 0 IIABLO CC(C)C[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(Cl)cc2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257207687 556701951 /nfs/dbraw/zinc/70/19/51/556701951.db2.gz BITQATDTXSVHJQ-JTHBVZDNSA-N 1 2 434.939 4.348 40 0 IIABLO CC(C)C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc(Cl)cc2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257207687 556701954 /nfs/dbraw/zinc/70/19/54/556701954.db2.gz BITQATDTXSVHJQ-JTHBVZDNSA-N 1 2 434.939 4.348 40 0 IIABLO O=c1[nH]cc(-c2ccc(Cl)cc2)cc1CNc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000019330964 556736933 /nfs/dbraw/zinc/73/69/33/556736933.db2.gz GRUJWKJLSLTWQY-UHFFFAOYSA-N 1 2 439.943 4.018 40 0 IIABLO CCc1cccc(CC)c1NC(=O)CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1C ZINC000000929962 556755803 /nfs/dbraw/zinc/75/58/03/556755803.db2.gz QVANMXDQDZNPKS-UHFFFAOYSA-N 1 2 448.596 4.332 40 0 IIABLO CCn1c2ccc(C[N@@H+]3CCc4onc(Nc5cccc(F)c5)c4C3)cc2n(CC)c1=O ZINC000019524240 556781683 /nfs/dbraw/zinc/78/16/83/556781683.db2.gz KINTZJKSPJAJMM-UHFFFAOYSA-N 1 2 435.503 4.272 40 0 IIABLO CCn1c2ccc(C[N@H+]3CCc4onc(Nc5cccc(F)c5)c4C3)cc2n(CC)c1=O ZINC000019524240 556781685 /nfs/dbraw/zinc/78/16/85/556781685.db2.gz KINTZJKSPJAJMM-UHFFFAOYSA-N 1 2 435.503 4.272 40 0 IIABLO Cc1nnsc1C(=O)N1CCC[C@H](c2[nH+]c(Nc3cccc(F)c3)n3ccsc23)C1 ZINC000019563443 556804386 /nfs/dbraw/zinc/80/43/86/556804386.db2.gz GZALAUKAGJCFGO-ZDUSSCGKSA-N 1 2 442.545 4.458 40 0 IIABLO COc1ccc(S(=O)(=O)N2CCC(c3[nH+]c(C)n4c(C)c(C)sc34)CC2)cc1C ZINC000019571422 556811537 /nfs/dbraw/zinc/81/15/37/556811537.db2.gz RWPCFKRQMMKAHA-UHFFFAOYSA-N 1 2 433.599 4.206 40 0 IIABLO Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1C ZINC000006321165 556832915 /nfs/dbraw/zinc/83/29/15/556832915.db2.gz YTVDOPNTVGGRIU-DEOSSOPVSA-N 1 2 442.567 4.001 40 0 IIABLO NC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2cccc(Oc3ncccn3)c2)CCO1 ZINC000019697600 556855087 /nfs/dbraw/zinc/85/50/87/556855087.db2.gz RFPJAWZINBJSJF-IBGZPJMESA-N 1 2 446.532 4.156 40 0 IIABLO NC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2cccc(Oc3ncccn3)c2)CCO1 ZINC000019697600 556855092 /nfs/dbraw/zinc/85/50/92/556855092.db2.gz RFPJAWZINBJSJF-IBGZPJMESA-N 1 2 446.532 4.156 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@@H+]2CCOc2ccc(F)cc2)ncc1C(=O)N1CCCCC1 ZINC000019765637 556910201 /nfs/dbraw/zinc/91/02/01/556910201.db2.gz DVTAZJONWCLBPV-QFIPXVFZSA-N 1 2 426.536 4.156 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@H+]2CCOc2ccc(F)cc2)ncc1C(=O)N1CCCCC1 ZINC000019765637 556910205 /nfs/dbraw/zinc/91/02/05/556910205.db2.gz DVTAZJONWCLBPV-QFIPXVFZSA-N 1 2 426.536 4.156 40 0 IIABLO COc1ccc(CCC(=O)N2CCC[C@@H](c3nccnc3-n3cc[nH+]c3C(C)C)C2)cc1 ZINC000072350629 556920684 /nfs/dbraw/zinc/92/06/84/556920684.db2.gz VTNKPNLVLQREKG-HXUWFJFHSA-N 1 2 433.556 4.133 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3ccccn3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000072351282 556921000 /nfs/dbraw/zinc/92/10/00/556921000.db2.gz VWKRXPJSVACWNZ-XMMPIXPASA-N 1 2 446.599 4.070 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccccn3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000072351282 556921002 /nfs/dbraw/zinc/92/10/02/556921002.db2.gz VWKRXPJSVACWNZ-XMMPIXPASA-N 1 2 446.599 4.070 40 0 IIABLO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H]1c1ccc(Nc2[nH+]cccc2C)cn1 ZINC000072353165 556925781 /nfs/dbraw/zinc/92/57/81/556925781.db2.gz LESKXHYMJQCBEX-LJQANCHMSA-N 1 2 442.516 4.202 40 0 IIABLO Cc1cc(C)nc(Nc2ccc([C@H]3CCC[N@H+](CC(=O)Nc4ccccc4F)C3)nc2)n1 ZINC000072353283 556926230 /nfs/dbraw/zinc/92/62/30/556926230.db2.gz OLXZZNBVMMGBGA-SFHVURJKSA-N 1 2 434.519 4.189 40 0 IIABLO Cc1cc(C)nc(Nc2ccc([C@H]3CCC[N@@H+](CC(=O)Nc4ccccc4F)C3)nc2)n1 ZINC000072353283 556926233 /nfs/dbraw/zinc/92/62/33/556926233.db2.gz OLXZZNBVMMGBGA-SFHVURJKSA-N 1 2 434.519 4.189 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3CCC[N@H+](CC(=O)Nc4ccccc4F)C3)n2)s1 ZINC000072375961 556953663 /nfs/dbraw/zinc/95/36/63/556953663.db2.gz BZWNFIUACXDBQE-OAHLLOKOSA-N 1 2 440.548 4.196 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3CCC[N@@H+](CC(=O)Nc4ccccc4F)C3)n2)s1 ZINC000072375961 556953666 /nfs/dbraw/zinc/95/36/66/556953666.db2.gz BZWNFIUACXDBQE-OAHLLOKOSA-N 1 2 440.548 4.196 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000072383115 556958752 /nfs/dbraw/zinc/95/87/52/556958752.db2.gz NJPLIRIIJDSUGF-HXUWFJFHSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000072383115 556958755 /nfs/dbraw/zinc/95/87/55/556958755.db2.gz NJPLIRIIJDSUGF-HXUWFJFHSA-N 1 2 432.549 4.120 40 0 IIABLO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000118918670 557077562 /nfs/dbraw/zinc/07/75/62/557077562.db2.gz YABJRYQKQLPLQE-VZDBEYJMSA-N 1 2 429.601 4.152 40 0 IIABLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(C(=O)Nc1cccc(OC)c1)CC2 ZINC000096145005 557174115 /nfs/dbraw/zinc/17/41/15/557174115.db2.gz BZUPGIWPLPPKGD-UHFFFAOYSA-N 1 2 445.567 4.417 40 0 IIABLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(C(=O)Nc1cccc(OC)c1)CC2 ZINC000096145005 557174118 /nfs/dbraw/zinc/17/41/18/557174118.db2.gz BZUPGIWPLPPKGD-UHFFFAOYSA-N 1 2 445.567 4.417 40 0 IIABLO CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)[N@H+](Cc2ccncc2Cl)CC[C@@]1(C)O ZINC000604383282 557237457 /nfs/dbraw/zinc/23/74/57/557237457.db2.gz RZXXRRJAZODBLJ-JAXLGGSGSA-N 1 2 436.021 4.416 40 0 biogenic,in-vitro IIABLO CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)[N@@H+](Cc2ccncc2Cl)CC[C@@]1(C)O ZINC000604383282 557237459 /nfs/dbraw/zinc/23/74/59/557237459.db2.gz RZXXRRJAZODBLJ-JAXLGGSGSA-N 1 2 436.021 4.416 40 0 biogenic,in-vitro IIABLO S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccccc3)o2)N1CCC[NH+]1CCOCC1 ZINC000223199550 557445211 /nfs/dbraw/zinc/44/52/11/557445211.db2.gz GHGIWSLDESQZOR-RPWUZVMVSA-N 1 2 448.592 4.036 40 0 IIABLO O=C([C@@H]1Cc2[nH]c[nH+]c2CN1Cc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000015676343 560094599 /nfs/dbraw/zinc/09/45/99/560094599.db2.gz BRDJOJALJRTETL-VWLOTQADSA-N 1 2 448.998 4.471 40 0 biogenic,in-vitro IIABLO O=C([C@@H]1Cc2[nH+]c[nH]c2CN1Cc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000015676343 560094601 /nfs/dbraw/zinc/09/46/01/560094601.db2.gz BRDJOJALJRTETL-VWLOTQADSA-N 1 2 448.998 4.471 40 0 biogenic,in-vitro IIABLO COCc1ccc(OC)c(C[N@@H+]2CCO[C@@H](c3cccc(Nc4nc(C)cs4)n3)C2)c1 ZINC000257229938 568678817 /nfs/dbraw/zinc/67/88/17/568678817.db2.gz GABYNJFNGOIAEO-OAQYLSRUSA-N 1 2 440.569 4.319 40 0 IIABLO COCc1ccc(OC)c(C[N@H+]2CCO[C@@H](c3cccc(Nc4nc(C)cs4)n3)C2)c1 ZINC000257229938 568678821 /nfs/dbraw/zinc/67/88/21/568678821.db2.gz GABYNJFNGOIAEO-OAQYLSRUSA-N 1 2 440.569 4.319 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccncc3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257236611 568682219 /nfs/dbraw/zinc/68/22/19/568682219.db2.gz HCYZRXNZCLXBOX-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccncc3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257236611 568682222 /nfs/dbraw/zinc/68/22/22/568682222.db2.gz HCYZRXNZCLXBOX-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCO[C@@H](c2cc(Cc3ccccc3)cc(C)n2)C1 ZINC000257263138 568694734 /nfs/dbraw/zinc/69/47/34/568694734.db2.gz LOOYYELKYIYNOV-AREMUKBSSA-N 1 2 440.547 4.239 40 0 IIABLO COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)Cn3c(C)[nH+]c4ccccc43)C2)o1 ZINC000257271827 568698490 /nfs/dbraw/zinc/69/84/90/568698490.db2.gz MZYCDQCKOMZCIX-HXUWFJFHSA-N 1 2 444.535 4.338 40 0 IIABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2C[N@H+](Cc3cnn(C)c3)CCO2)n1 ZINC000257274448 568699696 /nfs/dbraw/zinc/69/96/96/568699696.db2.gz NLBYWVRVPRXLHT-QFIPXVFZSA-N 1 2 430.474 4.307 40 0 IIABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2C[N@@H+](Cc3cnn(C)c3)CCO2)n1 ZINC000257274448 568699698 /nfs/dbraw/zinc/69/96/98/568699698.db2.gz NLBYWVRVPRXLHT-QFIPXVFZSA-N 1 2 430.474 4.307 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3ccncc3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257295127 568708830 /nfs/dbraw/zinc/70/88/30/568708830.db2.gz QXBNIZSOUXGKFU-DEOSSOPVSA-N 1 2 446.599 4.023 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccncc3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257295127 568708833 /nfs/dbraw/zinc/70/88/33/568708833.db2.gz QXBNIZSOUXGKFU-DEOSSOPVSA-N 1 2 446.599 4.023 40 0 IIABLO Cc1ccc(Nc2nccc(C3CC[NH+](CC(=O)Nc4cc(C)ccc4F)CC3)n2)nc1 ZINC000257295482 568709178 /nfs/dbraw/zinc/70/91/78/568709178.db2.gz QYLZIAVSEQZFNV-UHFFFAOYSA-N 1 2 434.519 4.189 40 0 IIABLO COc1cccc(C(=O)N2CCC[C@@H](c3cc[nH+]c(N(C)C)c3)C2)c1OCc1ccccn1 ZINC000257297434 568710280 /nfs/dbraw/zinc/71/02/80/568710280.db2.gz RHFSRDYQOHLDPS-HXUWFJFHSA-N 1 2 446.551 4.150 40 0 IIABLO CCOc1ccc(CCCC(=O)N2CC[C@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1C ZINC000257304020 568713050 /nfs/dbraw/zinc/71/30/50/568713050.db2.gz SJSWBXABTDYWCY-NRFANRHFSA-N 1 2 445.567 4.167 40 0 IIABLO COc1ccc(OCCc2cc([C@@H]3C[N@H+](Cc4cn(C)c5ccccc45)CCO3)n[nH]2)cc1 ZINC000257312747 568716898 /nfs/dbraw/zinc/71/68/98/568716898.db2.gz UPJFJMOTUFWCBR-SANMLTNESA-N 1 2 446.551 4.105 40 0 IIABLO COc1ccc(OCCc2cc([C@@H]3C[N@@H+](Cc4cn(C)c5ccccc45)CCO3)n[nH]2)cc1 ZINC000257312747 568716899 /nfs/dbraw/zinc/71/68/99/568716899.db2.gz UPJFJMOTUFWCBR-SANMLTNESA-N 1 2 446.551 4.105 40 0 IIABLO CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)[C@@H]3C[C@@H]21 ZINC000257316930 568718667 /nfs/dbraw/zinc/71/86/67/568718667.db2.gz VHPNENHFMIVNTJ-TVYALGDOSA-N 1 2 443.547 4.463 40 0 IIABLO Cc1[nH]c2c(ccc(C)c2C)c1CC(=O)N1CC[C@H](c2ncncc2-c2cc[nH+]c(N)c2)C1 ZINC000257326317 568722860 /nfs/dbraw/zinc/72/28/60/568722860.db2.gz WWTRTFQQNSKCBP-IBGZPJMESA-N 1 2 440.551 4.086 40 0 IIABLO CCCCc1nc(C[N@@H+]2CCN(CC)C(=O)[C@@H](Cc3ccccc3-c3cccnc3)C2)c[nH]1 ZINC000257334255 568726367 /nfs/dbraw/zinc/72/63/67/568726367.db2.gz YFEBPZMZIHNDCN-QHCPKHFHSA-N 1 2 445.611 4.337 40 0 IIABLO CCCCc1nc(C[N@H+]2CCN(CC)C(=O)[C@@H](Cc3ccccc3-c3cccnc3)C2)c[nH]1 ZINC000257334255 568726369 /nfs/dbraw/zinc/72/63/69/568726369.db2.gz YFEBPZMZIHNDCN-QHCPKHFHSA-N 1 2 445.611 4.337 40 0 IIABLO CC(C)Oc1ccccc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccccc3)n(C)n2)C1 ZINC000257336804 568727439 /nfs/dbraw/zinc/72/74/39/568727439.db2.gz YQCHXPFPWPFEPC-AREMUKBSSA-N 1 2 435.568 4.402 40 0 IIABLO CC(C)Oc1ccccc1C[N@H+]1CCO[C@@H](c2cc(CCOc3ccccc3)n(C)n2)C1 ZINC000257336804 568727440 /nfs/dbraw/zinc/72/74/40/568727440.db2.gz YQCHXPFPWPFEPC-AREMUKBSSA-N 1 2 435.568 4.402 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(F)c1 ZINC000261364412 568733360 /nfs/dbraw/zinc/73/33/60/568733360.db2.gz LHYUXRVFZVLUPK-OAQYLSRUSA-O 1 2 425.509 4.081 40 0 IIABLO C[C@H](CO)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000328974813 568808118 /nfs/dbraw/zinc/80/81/18/568808118.db2.gz FGTCTXPIZXGGJT-GFCCVEGCSA-N 1 2 438.837 4.076 40 0 IIABLO COC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000020241819 569241140 /nfs/dbraw/zinc/24/11/40/569241140.db2.gz WELCFTZQCONCQO-UHFFFAOYSA-N 1 2 443.547 4.043 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1c(Cl)cccc1Cl ZINC000261363983 569315839 /nfs/dbraw/zinc/31/58/39/569315839.db2.gz IWYHVAUTOUPGOC-LJQANCHMSA-O 1 2 448.355 4.469 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)[C@H]2c1ccc(Cl)cc1 ZINC000261365725 569316000 /nfs/dbraw/zinc/31/60/00/569316000.db2.gz UWNUYDSDXVCJIC-GOSISDBHSA-O 1 2 434.328 4.079 40 0 IIABLO COCCNC(=O)c1cc([C@H]2C[N@H+](C/C(C)=C/c3ccccc3)CCO2)nc2ccccc21 ZINC000019759649 569328703 /nfs/dbraw/zinc/32/87/03/569328703.db2.gz IDJIPWUIQBDRKI-YNZBZNKJSA-N 1 2 445.563 4.088 40 0 IIABLO COCCNC(=O)c1cc([C@H]2C[N@@H+](C/C(C)=C/c3ccccc3)CCO2)nc2ccccc21 ZINC000019759649 569328704 /nfs/dbraw/zinc/32/87/04/569328704.db2.gz IDJIPWUIQBDRKI-YNZBZNKJSA-N 1 2 445.563 4.088 40 0 IIABLO Cc1ccc(CN(C[C@@H]2CCCO2)c2nc(C)nc3c2C[N@H+](Cc2ccccc2)CC3)o1 ZINC000012183264 524418091 /nfs/dbraw/zinc/41/80/91/524418091.db2.gz RFVRZUFKKNWXDU-QFIPXVFZSA-N 1 2 432.568 4.430 40 0 IIABLO Cc1ccc(CN(C[C@@H]2CCCO2)c2nc(C)nc3c2C[N@@H+](Cc2ccccc2)CC3)o1 ZINC000012183264 524418096 /nfs/dbraw/zinc/41/80/96/524418096.db2.gz RFVRZUFKKNWXDU-QFIPXVFZSA-N 1 2 432.568 4.430 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1ccccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408573286 555923279 /nfs/dbraw/zinc/92/32/79/555923279.db2.gz JOWUZWYJQGSOGD-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408577870 555929389 /nfs/dbraw/zinc/92/93/89/555929389.db2.gz VCQZBNWNRBMODQ-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO CCOC(=O)c1sc(NC(=O)C[NH+]2CCCCCC2)c(C(=O)Nc2ccccc2)c1C ZINC000408584056 555932101 /nfs/dbraw/zinc/93/21/01/555932101.db2.gz ZTRCJLLURMMACD-UHFFFAOYSA-N 1 2 443.569 4.300 40 0 IIABLO Cc1c(C)n(C2CCCC2)c2ncnc(OC3CC[NH+](CC(=O)Nc4ccccn4)CC3)c12 ZINC000012088723 556401511 /nfs/dbraw/zinc/40/15/11/556401511.db2.gz UTJFPZMDKRQKSD-UHFFFAOYSA-N 1 2 448.571 4.040 40 0 IIABLO Cc1cc2c(cc1Br)C(=O)[C@@](C[NH+]1CCOCC1)(Sc1ccccc1)CO2 ZINC000015229085 556512710 /nfs/dbraw/zinc/51/27/10/556512710.db2.gz WSQRJFPEFISZPU-NRFANRHFSA-N 1 2 448.382 4.196 40 0 IIABLO COc1cc(OC)c([C@H]2C[C@@](C)([NH+]3CCCC3)Oc3cc4c(cc32)OCO4)c(OC)c1 ZINC000031430365 556523630 /nfs/dbraw/zinc/52/36/30/556523630.db2.gz OOROCWPUUPSFBN-XDHUDOTRSA-N 1 2 427.497 4.168 40 0 IIABLO O=C(C(c1ccccc1)c1ccccc1)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257231842 556709409 /nfs/dbraw/zinc/70/94/09/556709409.db2.gz GIJHPEXURFXVLE-QFIPXVFZSA-N 1 2 425.532 4.184 40 0 IIABLO COCCOc1cccc([C@@H]2[NH2+][C@H](c3ncccc3C)Cc3cc(OC)c(OC)cc32)c1 ZINC000019237840 556722903 /nfs/dbraw/zinc/72/29/03/556722903.db2.gz KYZUXGIBRPCLAT-NVQXNPDNSA-N 1 2 434.536 4.409 40 0 IIABLO CC(=O)Nc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)c(C)c2)cc1 ZINC000001346441 556779598 /nfs/dbraw/zinc/77/95/98/556779598.db2.gz FDVGMTOATVAQJT-UHFFFAOYSA-N 1 2 446.536 4.122 40 0 IIABLO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2nc3ccccc3s2)cc1 ZINC000001346396 556779620 /nfs/dbraw/zinc/77/96/20/556779620.db2.gz JGWHBFJZZRBHSN-UHFFFAOYSA-N 1 2 432.534 4.464 40 0 IIABLO Cc1ccc2cc(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1 ZINC000001373281 556785695 /nfs/dbraw/zinc/78/56/95/556785695.db2.gz QPSQZMQGBPHGBY-UHFFFAOYSA-N 1 2 442.567 4.011 40 0 IIABLO Cc1ccc2cc(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1 ZINC000001373281 556785697 /nfs/dbraw/zinc/78/56/97/556785697.db2.gz QPSQZMQGBPHGBY-UHFFFAOYSA-N 1 2 442.567 4.011 40 0 IIABLO Cc1ccc(C[N@@H+]2CCc3c(nc(-c4ccccn4)nc3NCC(=O)C(C)(C)C)C2)cc1 ZINC000060003478 556805745 /nfs/dbraw/zinc/80/57/45/556805745.db2.gz LONUBWFTNRZAGU-UHFFFAOYSA-N 1 2 429.568 4.432 40 0 IIABLO Cc1ccc(C[N@H+]2CCc3c(nc(-c4ccccn4)nc3NCC(=O)C(C)(C)C)C2)cc1 ZINC000060003478 556805749 /nfs/dbraw/zinc/80/57/49/556805749.db2.gz LONUBWFTNRZAGU-UHFFFAOYSA-N 1 2 429.568 4.432 40 0 IIABLO Cc1cc(CC(=O)N2CCC[C@@H](c3cc(Oc4ccc(N(C)C)cc4)cc(C)[nH+]3)C2)on1 ZINC000019570165 556810098 /nfs/dbraw/zinc/81/00/98/556810098.db2.gz PGMWMHZCGHFZGU-LJQANCHMSA-N 1 2 434.540 4.493 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006301000 556832090 /nfs/dbraw/zinc/83/20/90/556832090.db2.gz ZPNKZRTWKGAWLY-QMHKHESXSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006301000 556832093 /nfs/dbraw/zinc/83/20/93/556832093.db2.gz ZPNKZRTWKGAWLY-QMHKHESXSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1 ZINC000006301627 556832482 /nfs/dbraw/zinc/83/24/82/556832482.db2.gz JOBKEVWOQQWICZ-QHCPKHFHSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442272 556835574 /nfs/dbraw/zinc/83/55/74/556835574.db2.gz VYAFFYLZRKSQRP-HJPURHCSSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442272 556835578 /nfs/dbraw/zinc/83/55/78/556835578.db2.gz VYAFFYLZRKSQRP-HJPURHCSSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1nc(N2CCCC2)cc(CC2CCN(C(=O)CCc3ccc4c(c3)C[C@@H](C)O4)CC2)[nH+]1 ZINC000019758777 556902446 /nfs/dbraw/zinc/90/24/46/556902446.db2.gz OMJYEEXNCKVEPJ-LJQANCHMSA-N 1 2 448.611 4.123 40 0 IIABLO CC(C)Oc1ccccc1C[N@@H+]1CCO[C@@H](c2cc(C(=O)N(C)C)c3ccccc3n2)C1 ZINC000019762883 556907708 /nfs/dbraw/zinc/90/77/08/556907708.db2.gz YZUVUTRHMQFFRD-RUZDIDTESA-N 1 2 433.552 4.297 40 0 IIABLO CC(C)Oc1ccccc1C[N@H+]1CCO[C@@H](c2cc(C(=O)N(C)C)c3ccccc3n2)C1 ZINC000019762883 556907712 /nfs/dbraw/zinc/90/77/12/556907712.db2.gz YZUVUTRHMQFFRD-RUZDIDTESA-N 1 2 433.552 4.297 40 0 IIABLO C=C1[NH+]=C(SCC(=O)OCC)N[C@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408991273 556911679 /nfs/dbraw/zinc/91/16/79/556911679.db2.gz QARRSUPAFVRBPG-MRXNPFEDSA-N 1 2 431.341 4.127 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 ZINC000072353641 556927413 /nfs/dbraw/zinc/92/74/13/556927413.db2.gz MEWTWMLUYYCRCY-LJQANCHMSA-N 1 2 425.536 4.464 40 0 IIABLO COc1ccc(CCC(=O)N2CCC(c3cncc(-n4cc[nH+]c4C(C)C)n3)CC2)cc1 ZINC000072355378 556930585 /nfs/dbraw/zinc/93/05/85/556930585.db2.gz QJRIKTMNHDPFHV-UHFFFAOYSA-N 1 2 433.556 4.133 40 0 IIABLO Cc1ccc[nH+]c1Nc1ccc(C2CCN(C(=O)CCc3nnc(C(C)C)o3)CC2)nc1 ZINC000072374359 556947948 /nfs/dbraw/zinc/94/79/48/556947948.db2.gz HLTHHCPOYBLVPY-UHFFFAOYSA-N 1 2 434.544 4.374 40 0 IIABLO COCCOc1ccc(C[N@@H+]2CCc3onc(Nc4cccc(F)c4)c3C2)cc1OC ZINC000072397231 556970014 /nfs/dbraw/zinc/97/00/14/556970014.db2.gz WBBPTUPBPBCUEZ-UHFFFAOYSA-N 1 2 427.476 4.149 40 0 IIABLO COCCOc1ccc(C[N@H+]2CCc3onc(Nc4cccc(F)c4)c3C2)cc1OC ZINC000072397231 556970016 /nfs/dbraw/zinc/97/00/16/556970016.db2.gz WBBPTUPBPBCUEZ-UHFFFAOYSA-N 1 2 427.476 4.149 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000001224736 557120483 /nfs/dbraw/zinc/12/04/83/557120483.db2.gz PDNDEHNUZSUNSV-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000001224736 557120486 /nfs/dbraw/zinc/12/04/86/557120486.db2.gz PDNDEHNUZSUNSV-MZNJEOGPSA-N 1 2 442.567 4.001 40 0 IIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006198231 557149796 /nfs/dbraw/zinc/14/97/96/557149796.db2.gz KFBGSPYRDZFPJT-HSZRJFAPSA-N 1 2 434.588 4.404 40 0 IIABLO C[C@@H](c1nnc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000108842874 557169564 /nfs/dbraw/zinc/16/95/64/557169564.db2.gz MKGHSNXYPHODSN-JYJNAYRXSA-N 1 2 436.025 4.425 40 0 IIABLO CC[N@@H+]1CCn2c(-c3cccc(F)c3)cnc2C12CCN(C(=O)NCc1ccccc1)CC2 ZINC000096144989 557174091 /nfs/dbraw/zinc/17/40/91/557174091.db2.gz QLCWTQZASQYUNI-UHFFFAOYSA-N 1 2 447.558 4.226 40 0 IIABLO CC[N@H+]1CCn2c(-c3cccc(F)c3)cnc2C12CCN(C(=O)NCc1ccccc1)CC2 ZINC000096144989 557174093 /nfs/dbraw/zinc/17/40/93/557174093.db2.gz QLCWTQZASQYUNI-UHFFFAOYSA-N 1 2 447.558 4.226 40 0 IIABLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(C(=O)NCc1ccccc1)CC2 ZINC000096145006 557174137 /nfs/dbraw/zinc/17/41/37/557174137.db2.gz RNVZEQPRMPSQCC-UHFFFAOYSA-N 1 2 429.568 4.087 40 0 IIABLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(C(=O)NCc1ccccc1)CC2 ZINC000096145006 557174139 /nfs/dbraw/zinc/17/41/39/557174139.db2.gz RNVZEQPRMPSQCC-UHFFFAOYSA-N 1 2 429.568 4.087 40 0 IIABLO CCCC[C@@H](c1nnnn1C1CCCC1)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000057615709 557255261 /nfs/dbraw/zinc/25/52/61/557255261.db2.gz GJUYGIBSMIPPIZ-IBGZPJMESA-N 1 2 425.606 4.451 40 0 IIABLO COc1ccc(C[N@@H+]2CCc3nc(-c4ccncc4)nc(NCCCOC(C)C)c3C2)cc1 ZINC000057743687 557258285 /nfs/dbraw/zinc/25/82/85/557258285.db2.gz OGGBGOCZNWHJEV-UHFFFAOYSA-N 1 2 447.583 4.333 40 0 IIABLO COc1ccc(C[N@H+]2CCc3nc(-c4ccncc4)nc(NCCCOC(C)C)c3C2)cc1 ZINC000057743687 557258287 /nfs/dbraw/zinc/25/82/87/557258287.db2.gz OGGBGOCZNWHJEV-UHFFFAOYSA-N 1 2 447.583 4.333 40 0 IIABLO COc1ccc(Cn2nnnc2[C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCCC2)cc1 ZINC000013561739 557352407 /nfs/dbraw/zinc/35/24/07/557352407.db2.gz ZIRBZJPTDNFHSF-FQEVSTJZSA-N 1 2 431.462 4.324 40 0 IIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 ZINC000223227880 557448762 /nfs/dbraw/zinc/44/87/62/557448762.db2.gz YSQZNCRHTLNZBP-JCMHNJIXSA-N 1 2 428.517 4.021 40 0 IIABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1 ZINC000223317448 557458501 /nfs/dbraw/zinc/45/85/01/557458501.db2.gz LCPYRXQNNPBABF-ZTCOLXNVSA-N 1 2 447.608 4.090 40 0 IIABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)cc1 ZINC000223317478 557458873 /nfs/dbraw/zinc/45/88/73/557458873.db2.gz LCPYRXQNNPBABF-NKKJXINNSA-N 1 2 447.608 4.090 40 0 IIABLO COc1cccc(-c2cnc(CCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)o2)c1 ZINC000224851323 557658777 /nfs/dbraw/zinc/65/87/77/557658777.db2.gz IYNXFQNAEMYSBS-RMKNXTFCSA-N 1 2 431.536 4.140 40 0 IIABLO CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2cccc(Cn3cccn3)c2)n1 ZINC000257200039 568665217 /nfs/dbraw/zinc/66/52/17/568665217.db2.gz ABTPIHHFOCQRKZ-QFIPXVFZSA-N 1 2 426.524 4.052 40 0 IIABLO Cc1cc(Nc2ccc(F)cn2)nc(C2CC[NH+](CC(=O)Nc3ccccc3F)CC2)n1 ZINC000257254156 568690414 /nfs/dbraw/zinc/69/04/14/568690414.db2.gz KBXDYIGJOPOLKE-UHFFFAOYSA-N 1 2 438.482 4.020 40 0 IIABLO Cc1cc(Nc2nncs2)cc([C@H]2CN(C(=O)CCCc3ccc(F)cc3)CCO2)[nH+]1 ZINC000257261708 568694240 /nfs/dbraw/zinc/69/42/40/568694240.db2.gz LIMJOROWKZZIIH-HXUWFJFHSA-N 1 2 441.532 4.047 40 0 IIABLO COc1ccc2c(c1)C=C(CN1CCO[C@@H](c3ccc(Nc4cccc(C)[nH+]4)cn3)C1)CO2 ZINC000257293182 568708161 /nfs/dbraw/zinc/70/81/61/568708161.db2.gz QOLKPFHGOPSEPF-RUZDIDTESA-N 1 2 444.535 4.387 40 0 IIABLO COc1cc(CNc2cc(-c3c[nH]nc3[C@@H]3CCN(C(C)=O)C3)cc[nH+]2)ccc1OC(C)C ZINC000257311752 568716276 /nfs/dbraw/zinc/71/62/76/568716276.db2.gz UKVRUYQGMGQUAC-HXUWFJFHSA-N 1 2 449.555 4.215 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3C[N@H+](Cc4cn(C)c5ccccc45)CCO3)n2)s1 ZINC000257323186 568721320 /nfs/dbraw/zinc/72/13/20/568721320.db2.gz WJBOVKWIDTXKDW-FQEVSTJZSA-N 1 2 434.569 4.304 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3C[N@@H+](Cc4cn(C)c5ccccc45)CCO3)n2)s1 ZINC000257323186 568721323 /nfs/dbraw/zinc/72/13/23/568721323.db2.gz WJBOVKWIDTXKDW-FQEVSTJZSA-N 1 2 434.569 4.304 40 0 IIABLO COc1c(C)cccc1C(=O)N1CCO[C@@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)[nH+]2)C1 ZINC000257329307 568723931 /nfs/dbraw/zinc/72/39/31/568723931.db2.gz XJHQFZHJQWFFBI-JOCHJYFZSA-N 1 2 447.539 4.071 40 0 IIABLO Cc1cccc(C)c1NC(=O)C[N@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257345096 568730691 /nfs/dbraw/zinc/73/06/91/568730691.db2.gz ZZYIQRUKLYCISH-WIOPSUGQSA-N 1 2 428.548 4.312 40 0 IIABLO Cc1cccc(C)c1NC(=O)C[N@@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257345096 568730695 /nfs/dbraw/zinc/73/06/95/568730695.db2.gz ZZYIQRUKLYCISH-WIOPSUGQSA-N 1 2 428.548 4.312 40 0 IIABLO CC(C)(C)c1n[nH]cc1C[N@@H+]1CCO[C@H](c2cc(CCOc3ccccc3Cl)n[nH]2)C1 ZINC000257344925 568730901 /nfs/dbraw/zinc/73/09/01/568730901.db2.gz ZZGSJDYDQRZQKY-NRFANRHFSA-N 1 2 443.979 4.279 40 0 IIABLO CC(C)(C)c1n[nH]cc1C[N@H+]1CCO[C@H](c2cc(CCOc3ccccc3Cl)n[nH]2)C1 ZINC000257344925 568730902 /nfs/dbraw/zinc/73/09/02/568730902.db2.gz ZZGSJDYDQRZQKY-NRFANRHFSA-N 1 2 443.979 4.279 40 0 IIABLO CC(C)n1cc(C[N@H+]2C[C@H]3[C@H](C2)c2cc(-c4ccc(F)cc4)ccc2S3(=O)=O)cn1 ZINC000306133129 568767687 /nfs/dbraw/zinc/76/76/87/568767687.db2.gz MCTTWNPNSZYBPD-GGAORHGYSA-N 1 2 425.529 4.025 40 0 IIABLO CC(C)n1cc(C[N@@H+]2C[C@H]3[C@H](C2)c2cc(-c4ccc(F)cc4)ccc2S3(=O)=O)cn1 ZINC000306133129 568767689 /nfs/dbraw/zinc/76/76/89/568767689.db2.gz MCTTWNPNSZYBPD-GGAORHGYSA-N 1 2 425.529 4.025 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3nccnc3-c3cccc(C(F)(F)F)c3)C2)c(C)n1 ZINC000019693384 569228841 /nfs/dbraw/zinc/22/88/41/569228841.db2.gz SDSNTWPCNBITLD-LJQANCHMSA-N 1 2 431.462 4.261 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@@H](c3nccnc3-c3cccc(C(F)(F)F)c3)C2)c(C)n1 ZINC000019693384 569228842 /nfs/dbraw/zinc/22/88/42/569228842.db2.gz SDSNTWPCNBITLD-LJQANCHMSA-N 1 2 431.462 4.261 40 0 IIABLO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000009953327 569298694 /nfs/dbraw/zinc/29/86/94/569298694.db2.gz KWVQAKUXHIUMNS-FLXNRXMOSA-N 1 2 447.624 4.451 40 0 IIABLO CCOc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)cc1 ZINC000329020832 569584521 /nfs/dbraw/zinc/58/45/21/569584521.db2.gz ODKLDXKXTUPDEH-UHFFFAOYSA-N 1 2 448.445 4.979 40 0 IIABLO CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)[NH+]1CCN(c3ccccn3)CC1)CCCC2 ZINC000001281000 132241176 /nfs/dbraw/zinc/24/11/76/132241176.db2.gz NYBJWJXITFBQIV-XMMPIXPASA-N 1 2 447.608 4.287 40 0 IIABLO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH+]3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1O ZINC000031861697 556527562 /nfs/dbraw/zinc/52/75/62/556527562.db2.gz VBMAFJMJCVORJE-QQFWFLOESA-N 1 2 427.497 4.111 40 0 IIABLO COCCOc1ccc([C@@H]2[NH2+][C@H](c3ncccc3C)Cc3cc(OC)c(OC)cc32)cc1 ZINC000019237837 556722893 /nfs/dbraw/zinc/72/28/93/556722893.db2.gz DUNNHYDJRUWOPE-NVQXNPDNSA-N 1 2 434.536 4.409 40 0 IIABLO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1OC(F)(F)F ZINC000057291869 556747242 /nfs/dbraw/zinc/74/72/42/556747242.db2.gz SHZXRIUVKNTICJ-UHFFFAOYSA-N 1 2 447.379 4.365 40 0 IIABLO CC(C)(C)c1ccc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000001372330 556785019 /nfs/dbraw/zinc/78/50/19/556785019.db2.gz UQULSQHLWOMVJT-UHFFFAOYSA-N 1 2 440.551 4.075 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@H+](CC(=O)N4CCC(C)CC4)C3)c(=O)c2c1C ZINC000019561157 556802284 /nfs/dbraw/zinc/80/22/84/556802284.db2.gz AYGSNCPWMLFGQW-IBGZPJMESA-N 1 2 444.645 4.094 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@H]3CCC[N@@H+](CC(=O)N4CCC(C)CC4)C3)c(=O)c2c1C ZINC000019561157 556802288 /nfs/dbraw/zinc/80/22/88/556802288.db2.gz AYGSNCPWMLFGQW-IBGZPJMESA-N 1 2 444.645 4.094 40 0 IIABLO Cc1ccccc1C[N@@H+](C)Cc1nc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(N(C)C)n1 ZINC000019700942 556860708 /nfs/dbraw/zinc/86/07/08/556860708.db2.gz CMYCODHZLQZFGL-FQEVSTJZSA-N 1 2 447.558 4.143 40 0 IIABLO Cc1ccccc1C[N@H+](C)Cc1nc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(N(C)C)n1 ZINC000019700942 556860711 /nfs/dbraw/zinc/86/07/11/556860711.db2.gz CMYCODHZLQZFGL-FQEVSTJZSA-N 1 2 447.558 4.143 40 0 IIABLO COc1ccccc1CNC(=O)c1cnc([C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)nc1C ZINC000019755276 556898560 /nfs/dbraw/zinc/89/85/60/556898560.db2.gz NAHMCOWSOFXRGZ-QFIPXVFZSA-N 1 2 434.515 4.200 40 0 IIABLO COc1ccccc1CNC(=O)c1cnc([C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)nc1C ZINC000019755276 556898568 /nfs/dbraw/zinc/89/85/68/556898568.db2.gz NAHMCOWSOFXRGZ-QFIPXVFZSA-N 1 2 434.515 4.200 40 0 IIABLO Cc1ccc(C2(CNc3cc(Cn4nnc5ccccc54)[nH+]c(C)n3)CCOCC2)cc1 ZINC000072373264 556946047 /nfs/dbraw/zinc/94/60/47/556946047.db2.gz OKKJAXMDZJSDDE-UHFFFAOYSA-N 1 2 428.540 4.047 40 0 IIABLO Cc1cc(C)nc(Nc2ccc(C3CC[NH+](CC(=O)Nc4ccccc4F)CC3)nc2)n1 ZINC000072374185 556947473 /nfs/dbraw/zinc/94/74/73/556947473.db2.gz SKBVJZAQZGTKMB-UHFFFAOYSA-N 1 2 434.519 4.189 40 0 IIABLO CCc1[nH+]c2ccccc2n1C[C@H](O)COc1cc(OC)ccc1C(=O)c1ccccc1 ZINC000006135527 557145668 /nfs/dbraw/zinc/14/56/68/557145668.db2.gz PRJLVYZCZPZPNP-IBGZPJMESA-N 1 2 430.504 4.278 40 0 IIABLO O=C1C[C@H]([NH+]2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccccc1Cl ZINC000102407300 557301951 /nfs/dbraw/zinc/30/19/51/557301951.db2.gz GPINSTBJGNAMOW-SFHVURJKSA-N 1 2 425.941 4.461 40 0 IIABLO COCc1ccc(OC)c(C[N@@H+]2CCO[C@H](c3cccc(Nc4nc(C)cs4)n3)C2)c1 ZINC000257229937 568678646 /nfs/dbraw/zinc/67/86/46/568678646.db2.gz GABYNJFNGOIAEO-NRFANRHFSA-N 1 2 440.569 4.319 40 0 IIABLO COCc1ccc(OC)c(C[N@H+]2CCO[C@H](c3cccc(Nc4nc(C)cs4)n3)C2)c1 ZINC000257229937 568678648 /nfs/dbraw/zinc/67/86/48/568678648.db2.gz GABYNJFNGOIAEO-NRFANRHFSA-N 1 2 440.569 4.319 40 0 IIABLO Cc1nc2cc([C@H]3CCCC[N@@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257232153 568679924 /nfs/dbraw/zinc/67/99/24/568679924.db2.gz GJQBPQFOHVZDRA-XMMPIXPASA-N 1 2 449.574 4.424 40 0 IIABLO Cc1nc2cc([C@H]3CCCC[N@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257232153 568679926 /nfs/dbraw/zinc/67/99/26/568679926.db2.gz GJQBPQFOHVZDRA-XMMPIXPASA-N 1 2 449.574 4.424 40 0 IIABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 ZINC000257241530 568684189 /nfs/dbraw/zinc/68/41/89/568684189.db2.gz HYIQIGKKBZCQHR-LJQANCHMSA-N 1 2 432.499 4.469 40 0 IIABLO Cc1cc(C)nc(Nc2ccc([C@H]3C[N@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)nc2)n1 ZINC000257258180 568692339 /nfs/dbraw/zinc/69/23/39/568692339.db2.gz KSSDXSAUKLJBTA-XMMPIXPASA-N 1 2 446.530 4.436 40 0 IIABLO Cc1cc(C)nc(Nc2ccc([C@H]3C[N@@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)nc2)n1 ZINC000257258180 568692343 /nfs/dbraw/zinc/69/23/43/568692343.db2.gz KSSDXSAUKLJBTA-XMMPIXPASA-N 1 2 446.530 4.436 40 0 IIABLO COc1ccc(C)cc1NC(=O)C[N@@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257275948 568700170 /nfs/dbraw/zinc/70/01/70/568700170.db2.gz NRQWXLVYXXCHDW-UKILVPOCSA-N 1 2 444.547 4.012 40 0 IIABLO COc1ccc(C)cc1NC(=O)C[N@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257275948 568700173 /nfs/dbraw/zinc/70/01/73/568700173.db2.gz NRQWXLVYXXCHDW-UKILVPOCSA-N 1 2 444.547 4.012 40 0 IIABLO CCCN1CC[N@H+](Cc2cnc(C(C)C)nc2)[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257292967 568708190 /nfs/dbraw/zinc/70/81/90/568708190.db2.gz QNPNUAQHMMQQBI-VWLOTQADSA-N 1 2 443.595 4.328 40 0 IIABLO CCCN1CC[N@@H+](Cc2cnc(C(C)C)nc2)[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257292967 568708191 /nfs/dbraw/zinc/70/81/91/568708191.db2.gz QNPNUAQHMMQQBI-VWLOTQADSA-N 1 2 443.595 4.328 40 0 IIABLO COc1cccc(C[N@@H+]2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)c1 ZINC000257294012 568708448 /nfs/dbraw/zinc/70/84/48/568708448.db2.gz QSBJTRRCOVOMHN-XMMPIXPASA-N 1 2 449.599 4.149 40 0 IIABLO COc1cccc(C[N@H+]2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)c1 ZINC000257294012 568708452 /nfs/dbraw/zinc/70/84/52/568708452.db2.gz QSBJTRRCOVOMHN-XMMPIXPASA-N 1 2 449.599 4.149 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1)Cc1ccccc1F ZINC000257301806 568712048 /nfs/dbraw/zinc/71/20/48/568712048.db2.gz RZYZCHZFSDROSU-QFIPXVFZSA-N 1 2 425.479 4.339 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1)Cc1ccccc1F ZINC000257301806 568712051 /nfs/dbraw/zinc/71/20/51/568712051.db2.gz RZYZCHZFSDROSU-QFIPXVFZSA-N 1 2 425.479 4.339 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccc4ncccc4c3)CCO2)cc1CCOc1cccc(F)c1 ZINC000257319219 568719753 /nfs/dbraw/zinc/71/97/53/568719753.db2.gz VRIKHUINMFEBLW-SANMLTNESA-N 1 2 446.526 4.302 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccc4ncccc4c3)CCO2)cc1CCOc1cccc(F)c1 ZINC000257319219 568719755 /nfs/dbraw/zinc/71/97/55/568719755.db2.gz VRIKHUINMFEBLW-SANMLTNESA-N 1 2 446.526 4.302 40 0 IIABLO Cc1[nH]c2c(ccc(C)c2C)c1CC(=O)N1CC[C@@H](c2ncncc2-c2cc[nH+]c(N)c2)C1 ZINC000257326318 568722828 /nfs/dbraw/zinc/72/28/28/568722828.db2.gz WWTRTFQQNSKCBP-LJQANCHMSA-N 1 2 440.551 4.086 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccsc1 ZINC000261365197 568733366 /nfs/dbraw/zinc/73/33/66/568733366.db2.gz QSDJKRZWIHXSTL-HXUWFJFHSA-O 1 2 427.575 4.394 40 0 IIABLO Cc1cccc(C)c1OC[C@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000095863089 568792172 /nfs/dbraw/zinc/79/21/72/568792172.db2.gz BTGUKMUBVDODEV-AREMUKBSSA-N 1 2 430.592 4.450 40 0 IIABLO COc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC(C)C)n2)c1 ZINC000329025786 568809604 /nfs/dbraw/zinc/80/96/04/568809604.db2.gz PJBRIKXCNLECSZ-UHFFFAOYSA-N 1 2 432.446 4.327 40 0 IIABLO Cc1cc(C)cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)c1 ZINC000329064075 568810717 /nfs/dbraw/zinc/81/07/17/568810717.db2.gz XHNKOVAHMFQONP-UHFFFAOYSA-N 1 2 432.446 4.041 40 0 IIABLO COCc1cc(C[N@@H+]2CCO[C@@H](c3ccc(-c4cncnc4)cn3)C2)ccc1OC(C)C ZINC000019693488 569228833 /nfs/dbraw/zinc/22/88/33/569228833.db2.gz UCMWTQCFKZFRRT-RUZDIDTESA-N 1 2 434.540 4.046 40 0 IIABLO COCc1cc(C[N@H+]2CCO[C@@H](c3ccc(-c4cncnc4)cn3)C2)ccc1OC(C)C ZINC000019693488 569228834 /nfs/dbraw/zinc/22/88/34/569228834.db2.gz UCMWTQCFKZFRRT-RUZDIDTESA-N 1 2 434.540 4.046 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cccc2ccccc21 ZINC000261364860 569315825 /nfs/dbraw/zinc/31/58/25/569315825.db2.gz OFNFRXSYVZKYRJ-QHCPKHFHSA-O 1 2 429.525 4.315 40 0 IIABLO CCCCCC(=O)N1CCC(O)(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474700 291381100 /nfs/dbraw/zinc/38/11/00/291381100.db2.gz FMLMKZSUOKTOLS-UHFFFAOYSA-N 1 2 427.614 4.092 40 0 biogenic,in-vitro IIABLO CCCCCC(=O)N1CCC(O)(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474700 291381104 /nfs/dbraw/zinc/38/11/04/291381104.db2.gz FMLMKZSUOKTOLS-UHFFFAOYSA-N 1 2 427.614 4.092 40 0 biogenic,in-vitro IIABLO COc1ccc(CN2c3ccccc3O[C@H]3C[C@@H](C2=O)[N@H+](Cc2ccccc2OC)C3)cc1 ZINC000096111879 291383435 /nfs/dbraw/zinc/38/34/35/291383435.db2.gz XLXQCLZJCGUJHH-UPVQGACJSA-N 1 2 444.531 4.273 40 0 biogenic,in-vitro IIABLO COc1ccc(CN2c3ccccc3O[C@H]3C[C@@H](C2=O)[N@@H+](Cc2ccccc2OC)C3)cc1 ZINC000096111879 291383439 /nfs/dbraw/zinc/38/34/39/291383439.db2.gz XLXQCLZJCGUJHH-UPVQGACJSA-N 1 2 444.531 4.273 40 0 biogenic,in-vitro IIABLO O=C(C1CCCCC1)N1CCC(O)(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474752 291385490 /nfs/dbraw/zinc/38/54/90/291385490.db2.gz OXXMPHYCZGFFLR-UHFFFAOYSA-N 1 2 439.625 4.092 40 0 biogenic,in-vitro IIABLO O=C(C1CCCCC1)N1CCC(O)(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474752 291385493 /nfs/dbraw/zinc/38/54/93/291385493.db2.gz OXXMPHYCZGFFLR-UHFFFAOYSA-N 1 2 439.625 4.092 40 0 biogenic,in-vitro IIABLO COc1ccc(-c2cs/c(=N\c3ccccc3OC)n2CCC[NH+]2CCOCC2)cc1 ZINC000022855335 523159227 /nfs/dbraw/zinc/15/92/27/523159227.db2.gz WWFNLEZGMFVUDL-IZHYLOQSSA-N 1 2 439.581 4.189 40 0 IIABLO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH+]3CCCCC3)[C@H]2C)OCO4)cc(OC)c1O ZINC000031861702 556527484 /nfs/dbraw/zinc/52/74/84/556527484.db2.gz VBMAFJMJCVORJE-FKIJXQQXSA-N 1 2 427.497 4.111 40 0 IIABLO Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)C3)c(-c3ccncc3)c2c1 ZINC000072396766 556609731 /nfs/dbraw/zinc/60/97/31/556609731.db2.gz AHKFVQLFEINURJ-RZUBCFFCSA-N 1 2 446.595 4.354 40 0 IIABLO Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C[N@H+]4C[C@@H](C)O[C@@H](C)C4)C3)c(-c3ccncc3)c2c1 ZINC000072396766 556609735 /nfs/dbraw/zinc/60/97/35/556609735.db2.gz AHKFVQLFEINURJ-RZUBCFFCSA-N 1 2 446.595 4.354 40 0 IIABLO COc1cccc(-c2cccc(CC3(C(=O)NCCCCn4cc[nH+]c4)CCOCC3)c2)c1 ZINC000257217083 556703123 /nfs/dbraw/zinc/70/31/23/556703123.db2.gz CXJBZQQRZPCULA-UHFFFAOYSA-N 1 2 447.579 4.495 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019702991 556861576 /nfs/dbraw/zinc/86/15/76/556861576.db2.gz LHNZNBYSHAIJFR-FQEVSTJZSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019702991 556861579 /nfs/dbraw/zinc/86/15/79/556861579.db2.gz LHNZNBYSHAIJFR-FQEVSTJZSA-N 1 2 432.549 4.120 40 0 IIABLO COc1cc2c(cc1C[N@@H+]1CCO[C@@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C1)CCC2 ZINC000019762765 556907474 /nfs/dbraw/zinc/90/74/74/556907474.db2.gz ALXRZNSQAQUQFJ-AREMUKBSSA-N 1 2 445.563 4.007 40 0 IIABLO COc1cc2c(cc1C[N@H+]1CCO[C@@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C1)CCC2 ZINC000019762765 556907475 /nfs/dbraw/zinc/90/74/75/556907475.db2.gz ALXRZNSQAQUQFJ-AREMUKBSSA-N 1 2 445.563 4.007 40 0 IIABLO O=c1[nH]c(-c2ccccn2)nc2c1CC[N@@H+](Cc1ccc(OCc3ccccc3F)cc1)C2 ZINC000072336816 556909340 /nfs/dbraw/zinc/90/93/40/556909340.db2.gz MZFPUOGPALPALM-UHFFFAOYSA-N 1 2 442.494 4.108 40 0 IIABLO O=c1[nH]c(-c2ccccn2)nc2c1CC[N@H+](Cc1ccc(OCc3ccccc3F)cc1)C2 ZINC000072336816 556909343 /nfs/dbraw/zinc/90/93/43/556909343.db2.gz MZFPUOGPALPALM-UHFFFAOYSA-N 1 2 442.494 4.108 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2cccc3cccnc32)CCO1 ZINC000072370239 556934214 /nfs/dbraw/zinc/93/42/14/556934214.db2.gz IQUKOUIPEZQDHT-IBGZPJMESA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2cccc3cccnc32)CCO1 ZINC000072370239 556934217 /nfs/dbraw/zinc/93/42/17/556934217.db2.gz IQUKOUIPEZQDHT-IBGZPJMESA-N 1 2 432.549 4.120 40 0 IIABLO O=C(C[N@@H+]1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1)Nc1ccc(F)cc1 ZINC000072371243 556938108 /nfs/dbraw/zinc/93/81/08/556938108.db2.gz VXAXVTSIHSLIGC-MRXNPFEDSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@H+]1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1)Nc1ccc(F)cc1 ZINC000072371243 556938111 /nfs/dbraw/zinc/93/81/11/556938111.db2.gz VXAXVTSIHSLIGC-MRXNPFEDSA-N 1 2 442.922 4.252 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000000890054 557116616 /nfs/dbraw/zinc/11/66/16/557116616.db2.gz PDNDEHNUZSUNSV-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000000890054 557116623 /nfs/dbraw/zinc/11/66/23/557116623.db2.gz PDNDEHNUZSUNSV-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1nc(Cn2cc(-c3cc(C(=O)NCc4cccnc4)c4ccccn34)[nH+]c2C)cs1 ZINC000096037935 557165734 /nfs/dbraw/zinc/16/57/34/557165734.db2.gz CIFIYLGMPUPVAH-UHFFFAOYSA-N 1 2 442.548 4.249 40 0 IIABLO c1ccc(CCn2nnnc2[C@@H](c2ccncc2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000013561762 557352241 /nfs/dbraw/zinc/35/22/41/557352241.db2.gz JDHKGWFHDJHARU-AREMUKBSSA-N 1 2 438.579 4.355 40 0 IIABLO Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c12 ZINC000019236427 557498285 /nfs/dbraw/zinc/49/82/85/557498285.db2.gz FHVXXGFYUHAFHM-XMMPIXPASA-N 1 2 440.551 4.086 40 0 IIABLO Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c12 ZINC000019236427 557498286 /nfs/dbraw/zinc/49/82/86/557498286.db2.gz FHVXXGFYUHAFHM-XMMPIXPASA-N 1 2 440.551 4.086 40 0 IIABLO CN(C)c1cc([C@H]2CCCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)cc[nH+]1 ZINC000257228094 568678152 /nfs/dbraw/zinc/67/81/52/568678152.db2.gz FSGYEPUPFQPMSG-IBGZPJMESA-N 1 2 427.976 4.255 40 0 IIABLO Cc1csc(Nc2cccc([C@H]3C[N@H+](Cc4c(C)nc5cc(C)ccn54)CCO3)n2)n1 ZINC000257239420 568683460 /nfs/dbraw/zinc/68/34/60/568683460.db2.gz HPDVMGUMWZRFCA-HXUWFJFHSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1csc(Nc2cccc([C@H]3C[N@@H+](Cc4c(C)nc5cc(C)ccn54)CCO3)n2)n1 ZINC000257239420 568683462 /nfs/dbraw/zinc/68/34/62/568683462.db2.gz HPDVMGUMWZRFCA-HXUWFJFHSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1csc(Nc2cccc([C@H]3CN(Cc4c(C)[nH+]c5cc(C)ccn54)CCO3)n2)n1 ZINC000257239420 568683464 /nfs/dbraw/zinc/68/34/64/568683464.db2.gz HPDVMGUMWZRFCA-HXUWFJFHSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 ZINC000257241529 568684413 /nfs/dbraw/zinc/68/44/13/568684413.db2.gz HYIQIGKKBZCQHR-IBGZPJMESA-N 1 2 432.499 4.469 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccccc3Cl)CCO2)cc1CCOc1ccc(F)cc1 ZINC000257248202 568687548 /nfs/dbraw/zinc/68/75/48/568687548.db2.gz JCPUDRNJLCCPOM-HSZRJFAPSA-N 1 2 429.923 4.408 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccccc3Cl)CCO2)cc1CCOc1ccc(F)cc1 ZINC000257248202 568687550 /nfs/dbraw/zinc/68/75/50/568687550.db2.gz JCPUDRNJLCCPOM-HSZRJFAPSA-N 1 2 429.923 4.408 40 0 IIABLO COc1c(C)cccc1C[N@@H+]1CCO[C@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257285829 568704798 /nfs/dbraw/zinc/70/47/98/568704798.db2.gz PJBUKSSTHCNYFN-DEOSSOPVSA-N 1 2 439.531 4.071 40 0 IIABLO COc1c(C)cccc1C[N@H+]1CCO[C@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257285829 568704799 /nfs/dbraw/zinc/70/47/99/568704799.db2.gz PJBUKSSTHCNYFN-DEOSSOPVSA-N 1 2 439.531 4.071 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1ccccn1 ZINC000257301084 568711919 /nfs/dbraw/zinc/71/19/19/568711919.db2.gz RWXVTAHRDUKLGI-LJQANCHMSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1ccccn1 ZINC000257301084 568711922 /nfs/dbraw/zinc/71/19/22/568711922.db2.gz RWXVTAHRDUKLGI-LJQANCHMSA-N 1 2 438.959 4.152 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NC(C)C ZINC000257307703 568714696 /nfs/dbraw/zinc/71/46/96/568714696.db2.gz SZWPAZWFOZGEQO-HSZRJFAPSA-N 1 2 437.563 4.280 40 0 IIABLO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NC(C)C ZINC000257307703 568714697 /nfs/dbraw/zinc/71/46/97/568714697.db2.gz SZWPAZWFOZGEQO-HSZRJFAPSA-N 1 2 437.563 4.280 40 0 IIABLO COc1cc(CNc2cc(-c3c[nH]nc3[C@H]3CCN(C(C)=O)C3)cc[nH+]2)ccc1OC(C)C ZINC000257311751 568716194 /nfs/dbraw/zinc/71/61/94/568716194.db2.gz UKVRUYQGMGQUAC-FQEVSTJZSA-N 1 2 449.555 4.215 40 0 IIABLO CC(C)Oc1ccccc1C[N@@H+]1CCO[C@H](c2cc(CCOc3ccccc3)n(C)n2)C1 ZINC000257336805 568727413 /nfs/dbraw/zinc/72/74/13/568727413.db2.gz YQCHXPFPWPFEPC-SANMLTNESA-N 1 2 435.568 4.402 40 0 IIABLO CC(C)Oc1ccccc1C[N@H+]1CCO[C@H](c2cc(CCOc3ccccc3)n(C)n2)C1 ZINC000257336805 568727415 /nfs/dbraw/zinc/72/74/15/568727415.db2.gz YQCHXPFPWPFEPC-SANMLTNESA-N 1 2 435.568 4.402 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccccc3F)n[nH]2)C1 ZINC000257339716 568728557 /nfs/dbraw/zinc/72/85/57/568728557.db2.gz ZCWWADWXKPQJRU-XMMPIXPASA-N 1 2 425.504 4.061 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@@H](c2cc(CCOc3ccccc3F)n[nH]2)C1 ZINC000257339716 568728560 /nfs/dbraw/zinc/72/85/60/568728560.db2.gz ZCWWADWXKPQJRU-XMMPIXPASA-N 1 2 425.504 4.061 40 0 IIABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Cl)c1 ZINC000261366276 568733795 /nfs/dbraw/zinc/73/37/95/568733795.db2.gz YMACWXRSUXIYLB-HXUWFJFHSA-O 1 2 427.937 4.206 40 0 IIABLO CC(C)n1cc(C[N@@H+]2C[C@H]3c4cc(-c5ccc(F)cc5)ccc4S(=O)(=O)[C@H]3C2)cn1 ZINC000306133130 568767754 /nfs/dbraw/zinc/76/77/54/568767754.db2.gz MCTTWNPNSZYBPD-GMAHTHKFSA-N 1 2 425.529 4.025 40 0 IIABLO CC(C)n1cc(C[N@H+]2C[C@H]3c4cc(-c5ccc(F)cc5)ccc4S(=O)(=O)[C@H]3C2)cn1 ZINC000306133130 568767756 /nfs/dbraw/zinc/76/77/56/568767756.db2.gz MCTTWNPNSZYBPD-GMAHTHKFSA-N 1 2 425.529 4.025 40 0 IIABLO CC(C)Nc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)[nH+]1 ZINC000329000111 568808875 /nfs/dbraw/zinc/80/88/75/568808875.db2.gz JZLOHZGPWSLVPX-UHFFFAOYSA-N 1 2 428.705 4.020 40 0 IIABLO CC[C@H](C)Nc1nc(NCCc2ccncc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329069708 568811229 /nfs/dbraw/zinc/81/12/29/568811229.db2.gz YZZASHMPTXRDJU-HNNXBMFYSA-N 1 2 431.462 4.146 40 0 IIABLO CC(=O)[C@@H]1[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101361237 568826167 /nfs/dbraw/zinc/82/61/67/568826167.db2.gz IRFGYOQMQZJKTO-VNTMZGSJSA-N 1 2 427.287 4.098 40 0 IIABLO CC(=O)[C@@H]1[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101361237 568826169 /nfs/dbraw/zinc/82/61/69/568826169.db2.gz IRFGYOQMQZJKTO-VNTMZGSJSA-N 1 2 427.287 4.098 40 0 IIABLO CC(=O)N[C@@H]1C[C@H](C(C)C)O[C@H](c2ccc(NC(=O)Cn3c(C)[nH+]c4ccccc43)cc2)C1 ZINC000019711779 569234863 /nfs/dbraw/zinc/23/48/63/569234863.db2.gz KRBRGVWFQVWTPQ-SDUSCBPUSA-N 1 2 448.567 4.364 40 0 IIABLO COC(=O)c1c(NC(=O)CSCc2c(F)cccc2Cl)sc2c1CC[N@H+](C)C2 ZINC000020242039 569241348 /nfs/dbraw/zinc/24/13/48/569241348.db2.gz JRXKNCTUUWHECK-UHFFFAOYSA-N 1 2 442.965 4.187 40 0 IIABLO COC(=O)c1c(NC(=O)CSCc2c(F)cccc2Cl)sc2c1CC[N@@H+](C)C2 ZINC000020242039 569241350 /nfs/dbraw/zinc/24/13/50/569241350.db2.gz JRXKNCTUUWHECK-UHFFFAOYSA-N 1 2 442.965 4.187 40 0 IIABLO c1ccc2[nH]c(N(C[C@H]3CCCO3)Cn3c4ccccc4[nH+]c3NC[C@H]3CCCO3)nc2c1 ZINC000052575196 569249414 /nfs/dbraw/zinc/24/94/14/569249414.db2.gz VZOARRZNRMDKQP-RTBURBONSA-N 1 2 446.555 4.147 40 0 IIABLO COc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CC[NH+]2CCOCC2)cc1 ZINC000008765910 569290310 /nfs/dbraw/zinc/29/03/10/569290310.db2.gz OBHCONKBQVNJFK-GYHWCHFESA-N 1 2 429.973 4.443 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(OC)c1 ZINC000261362540 569315613 /nfs/dbraw/zinc/31/56/13/569315613.db2.gz KJRUCOOMCWJQPR-FQEVSTJZSA-O 1 2 425.534 4.106 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccs1 ZINC000261363110 569315648 /nfs/dbraw/zinc/31/56/48/569315648.db2.gz GCDIQUNJBYBJEQ-HXUWFJFHSA-O 1 2 427.575 4.394 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000261366406 569315940 /nfs/dbraw/zinc/31/59/40/569315940.db2.gz ZNMGIKAVWWGTJS-IBGZPJMESA-O 1 2 447.462 4.181 40 0 IIABLO Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@H]3c2ccc(O)cc2)cc1 ZINC000261365272 569315989 /nfs/dbraw/zinc/31/59/89/569315989.db2.gz RABVZOFUHHIQKC-QFIPXVFZSA-O 1 2 429.525 4.415 40 0 IIABLO Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@H]3c2cccc(O)c2)cc1 ZINC000261366057 569316006 /nfs/dbraw/zinc/31/60/06/569316006.db2.gz XDMSSYHXHCJANT-QFIPXVFZSA-O 1 2 429.525 4.415 40 0 IIABLO COCCNC(=O)c1cc([C@@H]2C[N@H+](C/C(C)=C/c3ccccc3)CCO2)nc2ccccc21 ZINC000019759647 569328655 /nfs/dbraw/zinc/32/86/55/569328655.db2.gz IDJIPWUIQBDRKI-WFTVZMDTSA-N 1 2 445.563 4.088 40 0 IIABLO COCCNC(=O)c1cc([C@@H]2C[N@@H+](C/C(C)=C/c3ccccc3)CCO2)nc2ccccc21 ZINC000019759647 569328656 /nfs/dbraw/zinc/32/86/56/569328656.db2.gz IDJIPWUIQBDRKI-WFTVZMDTSA-N 1 2 445.563 4.088 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000408571261 555915107 /nfs/dbraw/zinc/91/51/07/555915107.db2.gz ATYACFKLSRSYGO-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO S=C(NCC[NH+]1CCOCC1)c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408575918 555926591 /nfs/dbraw/zinc/92/65/91/555926591.db2.gz OVSGRAORLUKYRK-UHFFFAOYSA-N 1 2 425.381 4.170 40 0 IIABLO O=S1(=O)C[C@@H]2[NH+]=C(SCc3cccc(Cl)c3)N(Cc3ccc(Cl)cc3)[C@H]2C1 ZINC000032508730 556540606 /nfs/dbraw/zinc/54/06/06/556540606.db2.gz GOJCCQAJPRXODF-ROUUACIJSA-N 1 2 441.405 4.264 40 0 IIABLO COc1ccc([C@@H]2C[C@](O)(c3ccc(OC)c(OC)c3)SCCSC2=[NH2+])cc1OC ZINC000033689684 556566805 /nfs/dbraw/zinc/56/68/05/556566805.db2.gz SHHXYJGRXUUZFH-KSFYIVLOSA-N 1 2 449.594 4.497 40 0 IIABLO C[C@H](C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cc[nH+]c1 ZINC000019078419 556695539 /nfs/dbraw/zinc/69/55/39/556695539.db2.gz SXUDVIRELYDJDL-ZIAGYGMSSA-N 1 2 435.475 4.388 40 0 IIABLO O=C(C[N@@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1cccc(C(F)(F)F)c1 ZINC000257253983 556712085 /nfs/dbraw/zinc/71/20/85/556712085.db2.gz KBCVSJPXIHRNCH-UNMCSNQZSA-N 1 2 434.458 4.094 40 0 IIABLO O=C(C[N@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1cccc(C(F)(F)F)c1 ZINC000257253983 556712086 /nfs/dbraw/zinc/71/20/86/556712086.db2.gz KBCVSJPXIHRNCH-UNMCSNQZSA-N 1 2 434.458 4.094 40 0 IIABLO Fc1ccccc1OCCc1cc([C@H]2C[N@H+](Cc3ccnc4ccccc34)CCO2)n[nH]1 ZINC000257279361 556714436 /nfs/dbraw/zinc/71/44/36/556714436.db2.gz OGGDNYJJJVIASL-RUZDIDTESA-N 1 2 432.499 4.292 40 0 IIABLO Fc1ccccc1OCCc1cc([C@H]2C[N@@H+](Cc3ccnc4ccccc34)CCO2)n[nH]1 ZINC000257279361 556714438 /nfs/dbraw/zinc/71/44/38/556714438.db2.gz OGGDNYJJJVIASL-RUZDIDTESA-N 1 2 432.499 4.292 40 0 IIABLO COc1ccccc1-c1cccc(C[C@]2(C(=O)NCCCCn3cc[nH+]c3)CCCO2)c1 ZINC000257279610 556714786 /nfs/dbraw/zinc/71/47/86/556714786.db2.gz OHJBTQKTUMGADF-SANMLTNESA-N 1 2 433.552 4.247 40 0 IIABLO COc1ccc(OC)c(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)c1 ZINC000001346467 556779651 /nfs/dbraw/zinc/77/96/51/556779651.db2.gz ATLCKGDRRKPGKV-UHFFFAOYSA-N 1 2 440.912 4.461 40 0 IIABLO COc1cccc(-c2csc(N3CC[NH+](CC(=O)Nc4cccc(C)c4C)CC3)n2)c1 ZINC000001349778 556780522 /nfs/dbraw/zinc/78/05/22/556780522.db2.gz VRZSMMUXSUIYKN-UHFFFAOYSA-N 1 2 436.581 4.196 40 0 IIABLO CC(=O)Nc1ccc(Oc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4ccc(=O)[nH]c4)C3)c2)cc1 ZINC000019570255 556810342 /nfs/dbraw/zinc/81/03/42/556810342.db2.gz RFHCKPNRAOTYEZ-IBGZPJMESA-N 1 2 446.507 4.261 40 0 IIABLO CC(C)Cn1c2ccccc2nc1N1CC[NH+](CC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000004858155 556824609 /nfs/dbraw/zinc/82/46/09/556824609.db2.gz WIXDPEFPBYMTOB-UHFFFAOYSA-N 1 2 425.964 4.106 40 0 IIABLO Cc1ccccc1OCCN1C(=O)CCc2c(C)nc(C[N@H+](C)Cc3ccccc3)nc21 ZINC000019698644 556857514 /nfs/dbraw/zinc/85/75/14/556857514.db2.gz VADVYCVCHBNTBH-UHFFFAOYSA-N 1 2 430.552 4.084 40 0 IIABLO Cc1ccccc1OCCN1C(=O)CCc2c(C)nc(C[N@@H+](C)Cc3ccccc3)nc21 ZINC000019698644 556857519 /nfs/dbraw/zinc/85/75/19/556857519.db2.gz VADVYCVCHBNTBH-UHFFFAOYSA-N 1 2 430.552 4.084 40 0 IIABLO C[C@]1(C2CC[NH+](CC(=O)Nc3nccs3)CC2)CCCCN(Cc2ccccc2)C1=O ZINC000019744091 556889636 /nfs/dbraw/zinc/88/96/36/556889636.db2.gz OPNSXTMUWVJADS-XMMPIXPASA-N 1 2 440.613 4.013 40 0 IIABLO CNc1ncccc1C[N@@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 ZINC000019753451 556897218 /nfs/dbraw/zinc/89/72/18/556897218.db2.gz JWYXAHRKUBMGHG-OAQYLSRUSA-N 1 2 446.555 4.210 40 0 IIABLO CNc1ncccc1C[N@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 ZINC000019753451 556897221 /nfs/dbraw/zinc/89/72/21/556897221.db2.gz JWYXAHRKUBMGHG-OAQYLSRUSA-N 1 2 446.555 4.210 40 0 IIABLO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H]1c1ccc(Nc2[nH+]cccc2C)cn1 ZINC000072353164 556925654 /nfs/dbraw/zinc/92/56/54/556925654.db2.gz LESKXHYMJQCBEX-IBGZPJMESA-N 1 2 442.516 4.202 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2ccnc3ccccc23)CCO1 ZINC000072370249 556934329 /nfs/dbraw/zinc/93/43/29/556934329.db2.gz XQABTACBHMFPCJ-FQEVSTJZSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2ccnc3ccccc23)CCO1 ZINC000072370249 556934330 /nfs/dbraw/zinc/93/43/30/556934330.db2.gz XQABTACBHMFPCJ-FQEVSTJZSA-N 1 2 432.549 4.120 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409184012 556990461 /nfs/dbraw/zinc/99/04/61/556990461.db2.gz WDLCOFPPGASYHC-HSZRJFAPSA-N 1 2 448.523 4.151 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409184012 556990464 /nfs/dbraw/zinc/99/04/64/556990464.db2.gz WDLCOFPPGASYHC-HSZRJFAPSA-N 1 2 448.523 4.151 40 0 IIABLO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](CC(C)C)c2nnnn2Cc2ccco2)CC1 ZINC000057671242 557257178 /nfs/dbraw/zinc/25/71/78/557257178.db2.gz UXYZNIJREXNRKH-NRFANRHFSA-N 1 2 428.968 4.186 40 0 IIABLO Cn1c[nH+]c(CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)c1 ZINC000585295263 557271710 /nfs/dbraw/zinc/27/17/10/557271710.db2.gz SCFIXCLQTDOQTI-QGZVFWFLSA-N 1 2 446.374 4.229 40 0 IIABLO COc1ccc([C@@H]2C[C@@](O)(c3ccc(OC)c(OC)c3)SCCSC2=[NH2+])cc1OC ZINC000016227269 557471424 /nfs/dbraw/zinc/47/14/24/557471424.db2.gz SHHXYJGRXUUZFH-AOMKIAJQSA-N 1 2 449.594 4.497 40 0 IIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499620 557499665 /nfs/dbraw/zinc/49/96/65/557499665.db2.gz QCBNWBMHYZCSEE-HSZRJFAPSA-N 1 2 442.567 4.116 40 0 IIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499620 557499667 /nfs/dbraw/zinc/49/96/67/557499667.db2.gz QCBNWBMHYZCSEE-HSZRJFAPSA-N 1 2 442.567 4.116 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccccc3F)CCO2)cc1CCOc1cccc(Cl)c1 ZINC000257212038 568670662 /nfs/dbraw/zinc/67/06/62/568670662.db2.gz CBRBMEIBZBKLLK-QHCPKHFHSA-N 1 2 429.923 4.408 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccccc3F)CCO2)cc1CCOc1cccc(Cl)c1 ZINC000257212038 568670665 /nfs/dbraw/zinc/67/06/65/568670665.db2.gz CBRBMEIBZBKLLK-QHCPKHFHSA-N 1 2 429.923 4.408 40 0 IIABLO COc1cc2c(cc1CNc1cc(-c3c[nH]nc3[C@@H]3CCN(C(C)=O)C3)cc[nH+]1)CCCC2 ZINC000257223415 568675816 /nfs/dbraw/zinc/67/58/16/568675816.db2.gz DXGUQDZCJDALEG-OAQYLSRUSA-N 1 2 445.567 4.307 40 0 IIABLO Cn1cc(C[N@@H+]2CCO[C@@H](c3cc(CCOc4ccccc4)n[nH]3)C2)c2cc(F)ccc21 ZINC000257225575 568676739 /nfs/dbraw/zinc/67/67/39/568676739.db2.gz FGUQYXJHDTWZIZ-RUZDIDTESA-N 1 2 434.515 4.236 40 0 IIABLO Cn1cc(C[N@H+]2CCO[C@@H](c3cc(CCOc4ccccc4)n[nH]3)C2)c2cc(F)ccc21 ZINC000257225575 568676742 /nfs/dbraw/zinc/67/67/42/568676742.db2.gz FGUQYXJHDTWZIZ-RUZDIDTESA-N 1 2 434.515 4.236 40 0 IIABLO COc1ccc([C@@H]2CN(C(C)=O)CC[N@@H+]2Cc2ccccc2OCc2ccccn2)cc1 ZINC000257235247 568681588 /nfs/dbraw/zinc/68/15/88/568681588.db2.gz GXAYMJSOEJRJQN-VWLOTQADSA-N 1 2 431.536 4.075 40 0 IIABLO COc1ccc([C@@H]2CN(C(C)=O)CC[N@H+]2Cc2ccccc2OCc2ccccn2)cc1 ZINC000257235247 568681589 /nfs/dbraw/zinc/68/15/89/568681589.db2.gz GXAYMJSOEJRJQN-VWLOTQADSA-N 1 2 431.536 4.075 40 0 IIABLO O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@H](Cc2cccn3cc[nH+]c23)CC1 ZINC000257255183 568691093 /nfs/dbraw/zinc/69/10/93/568691093.db2.gz KGMIRLBLNWDAEG-LJQANCHMSA-N 1 2 427.508 4.402 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257311512 568716072 /nfs/dbraw/zinc/71/60/72/568716072.db2.gz UJVPRXCXICCIRF-DEOSSOPVSA-N 1 2 449.574 4.281 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccccc3F)nn2c(C)c1CCC(=O)NCC1CC1 ZINC000257311512 568716073 /nfs/dbraw/zinc/71/60/73/568716073.db2.gz UJVPRXCXICCIRF-DEOSSOPVSA-N 1 2 449.574 4.281 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3cc(Nc4nc(C)c(C)s4)cc(C)n3)C2)c(C)n1 ZINC000257317355 568718964 /nfs/dbraw/zinc/71/89/64/568718964.db2.gz VJLCRRCCMJUELN-OAQYLSRUSA-N 1 2 426.590 4.305 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@@H](c3cc(Nc4nc(C)c(C)s4)cc(C)n3)C2)c(C)n1 ZINC000257317355 568718968 /nfs/dbraw/zinc/71/89/68/568718968.db2.gz VJLCRRCCMJUELN-OAQYLSRUSA-N 1 2 426.590 4.305 40 0 IIABLO Cc1cc(Nc2cccc([C@@H]3C[N@H+](Cc4ccc5c(c4)CC(C)(C)O5)CCO3)n2)nn1C ZINC000257324311 568722034 /nfs/dbraw/zinc/72/20/34/568722034.db2.gz WOCLLXAQGFPMAZ-QFIPXVFZSA-N 1 2 433.556 4.154 40 0 IIABLO Cc1cc(Nc2cccc([C@@H]3C[N@@H+](Cc4ccc5c(c4)CC(C)(C)O5)CCO3)n2)nn1C ZINC000257324311 568722037 /nfs/dbraw/zinc/72/20/37/568722037.db2.gz WOCLLXAQGFPMAZ-QFIPXVFZSA-N 1 2 433.556 4.154 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(Cl)c1Cl ZINC000261365914 568733753 /nfs/dbraw/zinc/73/37/53/568733753.db2.gz WEVCBAUQKZJDHI-GOSISDBHSA-O 1 2 434.328 4.079 40 0 IIABLO CC[C@@H](C)Nc1nc(NCCc2ccncc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329069709 568811285 /nfs/dbraw/zinc/81/12/85/568811285.db2.gz YZZASHMPTXRDJU-OAHLLOKOSA-N 1 2 431.462 4.146 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@H+](CC(=O)N4CCCC[C@H]4C)C3)c(=O)c2c1C ZINC000248150496 569207388 /nfs/dbraw/zinc/20/73/88/569207388.db2.gz BFECAFCITBSWLX-VQIMIIECSA-N 1 2 444.645 4.236 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@@H+](CC(=O)N4CCCC[C@H]4C)C3)c(=O)c2c1C ZINC000248150496 569207390 /nfs/dbraw/zinc/20/73/90/569207390.db2.gz BFECAFCITBSWLX-VQIMIIECSA-N 1 2 444.645 4.236 40 0 IIABLO Cc1ncc(C(=O)Nc2ccccc2)c([C@@H]2CCCC[N@@H+]2CC(=O)NC2CCCCC2)n1 ZINC000019767200 569239720 /nfs/dbraw/zinc/23/97/20/569239720.db2.gz XNTWOJQETIRPRG-QFIPXVFZSA-N 1 2 435.572 4.013 40 0 IIABLO Cc1ncc(C(=O)Nc2ccccc2)c([C@@H]2CCCC[N@H+]2CC(=O)NC2CCCCC2)n1 ZINC000019767200 569239721 /nfs/dbraw/zinc/23/97/21/569239721.db2.gz XNTWOJQETIRPRG-QFIPXVFZSA-N 1 2 435.572 4.013 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)[C@@H]2c1ccc(Cl)cc1 ZINC000261365726 569315971 /nfs/dbraw/zinc/31/59/71/569315971.db2.gz UWNUYDSDXVCJIC-SFHVURJKSA-O 1 2 434.328 4.079 40 0 IIABLO CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020460292 523044166 /nfs/dbraw/zinc/04/41/66/523044166.db2.gz VVDAKSZFLWIHSE-HSZRJFAPSA-N 1 2 432.520 4.070 40 0 IIABLO Cc1ccc(CN(C[C@H]2CCCO2)c2nc(C)nc3c2C[N@H+](Cc2ccccc2)CC3)o1 ZINC000012183274 524416506 /nfs/dbraw/zinc/41/65/06/524416506.db2.gz RFVRZUFKKNWXDU-JOCHJYFZSA-N 1 2 432.568 4.430 40 0 IIABLO Cc1ccc(CN(C[C@H]2CCCO2)c2nc(C)nc3c2C[N@@H+](Cc2ccccc2)CC3)o1 ZINC000012183274 524416519 /nfs/dbraw/zinc/41/65/19/524416519.db2.gz RFVRZUFKKNWXDU-JOCHJYFZSA-N 1 2 432.568 4.430 40 0 IIABLO O=C(C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1C(F)(F)F ZINC000012470706 526725711 /nfs/dbraw/zinc/72/57/11/526725711.db2.gz RVMCWFPSYVBNFC-UHFFFAOYSA-N 1 2 448.441 4.010 40 0 IIABLO O=C(C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Oc1ccccc1 ZINC000012644327 526727455 /nfs/dbraw/zinc/72/74/55/526727455.db2.gz SRXQMSSVWZJMQT-UHFFFAOYSA-N 1 2 447.510 4.451 40 0 IIABLO Cc1nccc(-c2ccc(-c3noc(C[NH+]4CCC(O)(c5ccccc5F)CC4)n3)cc2)n1 ZINC000012186110 527321789 /nfs/dbraw/zinc/32/17/89/527321789.db2.gz YYONNHZGGNKADW-UHFFFAOYSA-N 1 2 445.498 4.125 40 0 IIABLO CCC[C@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000013505215 535723086 /nfs/dbraw/zinc/72/30/86/535723086.db2.gz CQLHUOAGFAJAGJ-LJQANCHMSA-N 1 2 431.009 4.408 40 0 IIABLO O=C1C[C@@H]([NH+]2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccccc1Cl ZINC000001441687 555697874 /nfs/dbraw/zinc/69/78/74/555697874.db2.gz GPINSTBJGNAMOW-GOSISDBHSA-N 1 2 425.941 4.461 40 0 IIABLO O=C(C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1c(-c2ccc(F)cc2)cc2ccccn21 ZINC000408680054 556074865 /nfs/dbraw/zinc/07/48/65/556074865.db2.gz YDWFUKFCHIQMQX-UHFFFAOYSA-N 1 2 441.506 4.273 40 0 IIABLO CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000030868630 556513167 /nfs/dbraw/zinc/51/31/67/556513167.db2.gz QRHJZVFCSICTHT-OAQYLSRUSA-N 1 2 432.973 4.284 40 0 IIABLO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH+]3CCCCC3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000031860903 556527502 /nfs/dbraw/zinc/52/75/02/556527502.db2.gz QBHMXIRXGGQMKW-ZFNHMYRTSA-N 1 2 441.524 4.414 40 0 IIABLO COc1cc(OC)c([C@@H]2c3cc4c(cc3O[C@H]([NH+]3CCCC3)[C@@H]2C)OCO4)c(OC)c1 ZINC000031860919 556527510 /nfs/dbraw/zinc/52/75/10/556527510.db2.gz KRINWZZUUKORDT-QQFWFLOESA-N 1 2 427.497 4.023 40 0 IIABLO COc1cc(OC)c([C@H]2c3cc4c(cc3O[C@H]([NH+]3CCCC3)[C@H]2C)OCO4)c(OC)c1 ZINC000031860920 556527566 /nfs/dbraw/zinc/52/75/66/556527566.db2.gz KRINWZZUUKORDT-BEYHJKFUSA-N 1 2 427.497 4.023 40 0 IIABLO O=S1(=O)C[C@H]2[NH+]=C(SCc3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000032508579 556540154 /nfs/dbraw/zinc/54/01/54/556540154.db2.gz IAXOBSXKMWRMQB-QZTJIDSGSA-N 1 2 441.405 4.264 40 0 IIABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1 ZINC000257207934 556702080 /nfs/dbraw/zinc/70/20/80/556702080.db2.gz BJYGCVFKFCJTCV-VWLOTQADSA-N 1 2 448.498 4.092 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@H+](CC(=O)N4CCC(C)CC4)C3)c(=O)c2c1C ZINC000019561154 556802367 /nfs/dbraw/zinc/80/23/67/556802367.db2.gz AYGSNCPWMLFGQW-LJQANCHMSA-N 1 2 444.645 4.094 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@@H+](CC(=O)N4CCC(C)CC4)C3)c(=O)c2c1C ZINC000019561154 556802369 /nfs/dbraw/zinc/80/23/69/556802369.db2.gz AYGSNCPWMLFGQW-LJQANCHMSA-N 1 2 444.645 4.094 40 0 IIABLO O=C(C[NH+]1CCC(NC(=O)NC2CCCCC2)CC1)Nc1cccc(Cl)c1Cl ZINC000004909250 556825925 /nfs/dbraw/zinc/82/59/25/556825925.db2.gz SJGPJLUXFPDCLC-UHFFFAOYSA-N 1 2 427.376 4.028 40 0 IIABLO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1 ZINC000006301743 556832474 /nfs/dbraw/zinc/83/24/74/556832474.db2.gz AJUWBDVZYWSVHI-DEOSSOPVSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442596 556836025 /nfs/dbraw/zinc/83/60/25/556836025.db2.gz GFAAQLFYJTXASE-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442596 556836027 /nfs/dbraw/zinc/83/60/27/556836027.db2.gz GFAAQLFYJTXASE-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO COc1ccc(OC(C)(C)C(=O)N2CCC[C@@H]2c2ccc(-c3ccc(N)[nH+]c3)cn2)cc1 ZINC000019688936 556843629 /nfs/dbraw/zinc/84/36/29/556843629.db2.gz GOXHHVLRZKTJFS-JOCHJYFZSA-N 1 2 432.524 4.256 40 0 IIABLO COc1ccc(C[N@@H+]2CCC[C@H]2c2ncc(C(=O)N3CCCC3)c(C)n2)cc1OC(C)C ZINC000019756233 556899681 /nfs/dbraw/zinc/89/96/81/556899681.db2.gz ZDYGIDIVDKFMBS-NRFANRHFSA-N 1 2 438.572 4.154 40 0 IIABLO COc1ccc(C[N@H+]2CCC[C@H]2c2ncc(C(=O)N3CCCC3)c(C)n2)cc1OC(C)C ZINC000019756233 556899684 /nfs/dbraw/zinc/89/96/84/556899684.db2.gz ZDYGIDIVDKFMBS-NRFANRHFSA-N 1 2 438.572 4.154 40 0 IIABLO COc1ccc(CCC(=O)N2CCC[C@H](c3nccnc3-n3cc[nH+]c3C(C)C)C2)cc1 ZINC000072350630 556920651 /nfs/dbraw/zinc/92/06/51/556920651.db2.gz VTNKPNLVLQREKG-FQEVSTJZSA-N 1 2 433.556 4.133 40 0 IIABLO Cc1cc(C)nc(Nc2ccc([C@@H]3CCC[N@H+](CC(=O)Nc4ccccc4F)C3)nc2)n1 ZINC000072353282 556926197 /nfs/dbraw/zinc/92/61/97/556926197.db2.gz OLXZZNBVMMGBGA-GOSISDBHSA-N 1 2 434.519 4.189 40 0 IIABLO Cc1cc(C)nc(Nc2ccc([C@@H]3CCC[N@@H+](CC(=O)Nc4ccccc4F)C3)nc2)n1 ZINC000072353282 556926199 /nfs/dbraw/zinc/92/61/99/556926199.db2.gz OLXZZNBVMMGBGA-GOSISDBHSA-N 1 2 434.519 4.189 40 0 IIABLO C[C@@]1(O)CC[N@H+](Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 ZINC000604383115 557237335 /nfs/dbraw/zinc/23/73/35/557237335.db2.gz KTKRQMWGXVYSRY-JAXLGGSGSA-N 1 2 434.005 4.170 40 0 biogenic,in-vitro IIABLO C[C@@]1(O)CC[N@@H+](Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 ZINC000604383115 557237339 /nfs/dbraw/zinc/23/73/39/557237339.db2.gz KTKRQMWGXVYSRY-JAXLGGSGSA-N 1 2 434.005 4.170 40 0 biogenic,in-vitro IIABLO COc1ccccc1C[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccccc2)CC1 ZINC000022928497 557271604 /nfs/dbraw/zinc/27/16/04/557271604.db2.gz XVIBUUTXLULOJA-RUZDIDTESA-N 1 2 446.599 4.094 40 0 IIABLO O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1)C1(c2ccc(F)cc2)CCCCC1 ZINC000225547875 557740312 /nfs/dbraw/zinc/74/03/12/557740312.db2.gz RNOIIDANEWONOX-UHFFFAOYSA-N 1 2 426.532 4.377 40 0 IIABLO c1[nH]c2c([nH+]1)C[C@@H](c1nc(-c3ccc4c(c3)OCO4)no1)N(Cc1cc3ccccc3o1)C2 ZINC000015707240 560096747 /nfs/dbraw/zinc/09/67/47/560096747.db2.gz JEKNLYNWJGKHOI-IBGZPJMESA-N 1 2 441.447 4.234 40 0 biogenic,in-vitro IIABLO CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2cccc(Cn3cccn3)c2)n1 ZINC000257200038 568665208 /nfs/dbraw/zinc/66/52/08/568665208.db2.gz ABTPIHHFOCQRKZ-JOCHJYFZSA-N 1 2 426.524 4.052 40 0 IIABLO COc1ccc(CC[N@@H+]2CCO[C@@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cc1 ZINC000257202301 568666209 /nfs/dbraw/zinc/66/62/09/568666209.db2.gz ALESNWSNGRFGSI-XMMPIXPASA-N 1 2 441.959 4.309 40 0 IIABLO CC1(C)Cc2cc(C[N@@H+]3CCO[C@@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccc2O1 ZINC000257223191 568675726 /nfs/dbraw/zinc/67/57/26/568675726.db2.gz DWHRERDXLFGDGO-RUZDIDTESA-N 1 2 443.547 4.135 40 0 IIABLO CC1(C)Cc2cc(C[N@H+]3CCO[C@@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccc2O1 ZINC000257223191 568675729 /nfs/dbraw/zinc/67/57/29/568675729.db2.gz DWHRERDXLFGDGO-RUZDIDTESA-N 1 2 443.547 4.135 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccccc3Cl)CCO2)cc1CCOc1ccc(F)cc1 ZINC000257248203 568687532 /nfs/dbraw/zinc/68/75/32/568687532.db2.gz JCPUDRNJLCCPOM-QHCPKHFHSA-N 1 2 429.923 4.408 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccccc3Cl)CCO2)cc1CCOc1ccc(F)cc1 ZINC000257248203 568687534 /nfs/dbraw/zinc/68/75/34/568687534.db2.gz JCPUDRNJLCCPOM-QHCPKHFHSA-N 1 2 429.923 4.408 40 0 IIABLO Cc1cc(C)nc(Nc2ccc([C@@H]3C[N@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)nc2)n1 ZINC000257258179 568692509 /nfs/dbraw/zinc/69/25/09/568692509.db2.gz KSSDXSAUKLJBTA-DEOSSOPVSA-N 1 2 446.530 4.436 40 0 IIABLO Cc1cc(C)nc(Nc2ccc([C@@H]3C[N@@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)nc2)n1 ZINC000257258179 568692510 /nfs/dbraw/zinc/69/25/10/568692510.db2.gz KSSDXSAUKLJBTA-DEOSSOPVSA-N 1 2 446.530 4.436 40 0 IIABLO COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)Cn3c(C)[nH+]c4ccccc43)C2)o1 ZINC000257271826 568698493 /nfs/dbraw/zinc/69/84/93/568698493.db2.gz MZYCDQCKOMZCIX-FQEVSTJZSA-N 1 2 444.535 4.338 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CN(C(=O)CCc3cccc(Cl)c3)CCO2)n1 ZINC000257276923 568700726 /nfs/dbraw/zinc/70/07/26/568700726.db2.gz NVRSWRAZTJLXTF-QFIPXVFZSA-N 1 2 436.943 4.220 40 0 IIABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CN(C(=O)CCN(C)c3cccc(F)c3)CCO2)nc1 ZINC000257279932 568702281 /nfs/dbraw/zinc/70/22/81/568702281.db2.gz OITULXYPYVXRCJ-QHCPKHFHSA-N 1 2 449.530 4.094 40 0 IIABLO C[N@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1)Cc1cccnc1 ZINC000257294443 568708733 /nfs/dbraw/zinc/70/87/33/568708733.db2.gz QUEDULYERUDROS-HXUWFJFHSA-N 1 2 438.959 4.152 40 0 IIABLO C[N@@H+](CC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1)Cc1cccnc1 ZINC000257294443 568708737 /nfs/dbraw/zinc/70/87/37/568708737.db2.gz QUEDULYERUDROS-HXUWFJFHSA-N 1 2 438.959 4.152 40 0 IIABLO CC(=O)c1ccc(NC(=O)C[N@@H+]2CC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@@H]3C2)cc1 ZINC000257339708 568728413 /nfs/dbraw/zinc/72/84/13/568728413.db2.gz ZCVZAKPAXCNECF-WVIBYCHQSA-N 1 2 448.563 4.467 40 0 IIABLO CC(=O)c1ccc(NC(=O)C[N@H+]2CC[C@@H]3O[C@@H]4c5ccccc5OC(C)(C)[C@H]4C[C@@H]3C2)cc1 ZINC000257339708 568728414 /nfs/dbraw/zinc/72/84/14/568728414.db2.gz ZCVZAKPAXCNECF-WVIBYCHQSA-N 1 2 448.563 4.467 40 0 IIABLO O=C(NCCc1cccs1)c1cnn2c1C[N@H+](CC1CCCCC1)Cc1cccnc1-2 ZINC000306145097 568774212 /nfs/dbraw/zinc/77/42/12/568774212.db2.gz ZXZZZTIZYCMRLD-UHFFFAOYSA-N 1 2 435.597 4.197 40 0 IIABLO O=C(NCCc1cccs1)c1cnn2c1C[N@@H+](CC1CCCCC1)Cc1cccnc1-2 ZINC000306145097 568774214 /nfs/dbraw/zinc/77/42/14/568774214.db2.gz ZXZZZTIZYCMRLD-UHFFFAOYSA-N 1 2 435.597 4.197 40 0 IIABLO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000020112542 568884122 /nfs/dbraw/zinc/88/41/22/568884122.db2.gz YABJRYQKQLPLQE-BNCSLUSBSA-N 1 2 429.601 4.152 40 0 IIABLO COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1 ZINC000253498153 569208721 /nfs/dbraw/zinc/20/87/21/569208721.db2.gz DPDOTMYRNQESOQ-KSFYIVLOSA-N 1 2 436.560 4.262 40 0 IIABLO COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1 ZINC000253498153 569208723 /nfs/dbraw/zinc/20/87/23/569208723.db2.gz DPDOTMYRNQESOQ-KSFYIVLOSA-N 1 2 436.560 4.262 40 0 IIABLO COCc1cc(C[N@@H+]2CCO[C@H](c3ccc(-c4cncnc4)cn3)C2)ccc1OC(C)C ZINC000019693489 569228985 /nfs/dbraw/zinc/22/89/85/569228985.db2.gz UCMWTQCFKZFRRT-VWLOTQADSA-N 1 2 434.540 4.046 40 0 IIABLO COCc1cc(C[N@H+]2CCO[C@H](c3ccc(-c4cncnc4)cn3)C2)ccc1OC(C)C ZINC000019693489 569228986 /nfs/dbraw/zinc/22/89/86/569228986.db2.gz UCMWTQCFKZFRRT-VWLOTQADSA-N 1 2 434.540 4.046 40 0 IIABLO CC1(C)Cc2cc(C[N@@H+]3CCO[C@@H](c4ccc(-c5cccc(C(N)=O)c5)cn4)C3)ccc2O1 ZINC000019693678 569229147 /nfs/dbraw/zinc/22/91/47/569229147.db2.gz YTANLNZNQDEQSY-RUZDIDTESA-N 1 2 443.547 4.135 40 0 IIABLO CC1(C)Cc2cc(C[N@H+]3CCO[C@@H](c4ccc(-c5cccc(C(N)=O)c5)cn4)C3)ccc2O1 ZINC000019693678 569229149 /nfs/dbraw/zinc/22/91/49/569229149.db2.gz YTANLNZNQDEQSY-RUZDIDTESA-N 1 2 443.547 4.135 40 0 IIABLO c1ccc2[nH]c(N(C[C@@H]3CCCO3)Cn3c4ccccc4[nH+]c3NC[C@H]3CCCO3)nc2c1 ZINC000020635021 569241491 /nfs/dbraw/zinc/24/14/91/569241491.db2.gz VZOARRZNRMDKQP-MOPGFXCFSA-N 1 2 446.555 4.147 40 0 IIABLO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@H]1CCC[C@H](C)[C@H]1C ZINC000009953326 569298676 /nfs/dbraw/zinc/29/86/76/569298676.db2.gz KWVQAKUXHIUMNS-HRJHHYPFSA-N 1 2 447.624 4.451 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)s1 ZINC000261365335 569315881 /nfs/dbraw/zinc/31/58/81/569315881.db2.gz RLCMUXPWZTWYPA-HXUWFJFHSA-O 1 2 427.575 4.312 40 0 IIABLO Cc1ccc([C@@H](c2nnnn2C(C)C)[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000013504318 132347912 /nfs/dbraw/zinc/34/79/12/132347912.db2.gz JIMKSPKTOPTKBY-NRFANRHFSA-N 1 2 444.505 4.493 40 0 IIABLO Cc1ccc([C@H](c2nnnn2C(C)C)[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000013504319 132348028 /nfs/dbraw/zinc/34/80/28/132348028.db2.gz JIMKSPKTOPTKBY-OAQYLSRUSA-N 1 2 444.505 4.493 40 0 IIABLO CC[C@H](Oc1cccc2ccccc21)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020456715 522886656 /nfs/dbraw/zinc/88/66/56/522886656.db2.gz FEYZJSXJSNRDIN-QFIPXVFZSA-N 1 2 432.520 4.070 40 0 IIABLO COCCOc1cccc(C[N@@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 ZINC000012230334 524054082 /nfs/dbraw/zinc/05/40/82/524054082.db2.gz CXKDKMAUHWUWNL-LJQANCHMSA-N 1 2 434.462 4.419 40 0 IIABLO COCCOc1cccc(C[N@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 ZINC000012230334 524054084 /nfs/dbraw/zinc/05/40/84/524054084.db2.gz CXKDKMAUHWUWNL-LJQANCHMSA-N 1 2 434.462 4.419 40 0 IIABLO O=C(COc1ccc2ccccc2c1Br)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000020489825 526973252 /nfs/dbraw/zinc/97/32/52/526973252.db2.gz JTLVCQINTSORBP-UHFFFAOYSA-N 1 2 436.309 4.483 40 0 IIABLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000001346556 555691576 /nfs/dbraw/zinc/69/15/76/555691576.db2.gz FFVOAVLPYTVYTJ-UHFFFAOYSA-N 1 2 443.891 4.347 40 0 IIABLO COc1cc(OC)c([C@@H]2c3cc4c(cc3O[C@H]([NH+]3CCCC3)[C@H]2C)OCO4)c(OC)c1 ZINC000031860922 556527524 /nfs/dbraw/zinc/52/75/24/556527524.db2.gz KRINWZZUUKORDT-FKIJXQQXSA-N 1 2 427.497 4.023 40 0 IIABLO O=S1(=O)C[C@H]2[NH+]=C(SCc3cccc(Cl)c3)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000032508731 556540646 /nfs/dbraw/zinc/54/06/46/556540646.db2.gz GOJCCQAJPRXODF-QZTJIDSGSA-N 1 2 441.405 4.264 40 0 IIABLO C[C@@H](C(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cc[nH+]c1 ZINC000019078422 556695565 /nfs/dbraw/zinc/69/55/65/556695565.db2.gz SXUDVIRELYDJDL-KBPBESRZSA-N 1 2 435.475 4.388 40 0 IIABLO Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]c(Nc4ccccc4)n4ccsc34)C2)c(=O)n1C ZINC000019131602 556704339 /nfs/dbraw/zinc/70/43/39/556704339.db2.gz AGZYIZKSRSXVCJ-QGZVFWFLSA-N 1 2 447.564 4.166 40 0 IIABLO COCCOc1cccc([C@H]2[NH2+][C@@H](c3ccc(C)cn3)Cc3cc(OC)c(OC)cc32)c1 ZINC000019216090 556711829 /nfs/dbraw/zinc/71/18/29/556711829.db2.gz HQHDMIAAZOLPFU-ZEQKJWHPSA-N 1 2 434.536 4.409 40 0 IIABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)CCn2cc[nH+]c2)C1 ZINC000019452018 556762930 /nfs/dbraw/zinc/76/29/30/556762930.db2.gz HVJBLVBJETXEJS-AWEZNQCLSA-N 1 2 435.450 4.358 40 0 IIABLO COCCC[NH2+][C@H]1c2cc(-c3ccccc3)cnc2Sc2nc(-c3cccnc3)nn21 ZINC000019593320 556829865 /nfs/dbraw/zinc/82/98/65/556829865.db2.gz SKWZHXLBTRGCAZ-OAQYLSRUSA-N 1 2 430.537 4.040 40 0 IIABLO Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1 ZINC000006301827 556832456 /nfs/dbraw/zinc/83/24/56/556832456.db2.gz JOBKEVWOQQWICZ-HSZRJFAPSA-N 1 2 434.588 4.458 40 0 IIABLO C[N@@H+]1CCO[C@H](c2c3ccccc3sc2C(=O)NCCOc2ccc(Cl)cc2)C1 ZINC000019696730 556853823 /nfs/dbraw/zinc/85/38/23/556853823.db2.gz UALBCDFILNWHKL-SFHVURJKSA-N 1 2 430.957 4.367 40 0 IIABLO C[N@H+]1CCO[C@H](c2c3ccccc3sc2C(=O)NCCOc2ccc(Cl)cc2)C1 ZINC000019696730 556853826 /nfs/dbraw/zinc/85/38/26/556853826.db2.gz UALBCDFILNWHKL-SFHVURJKSA-N 1 2 430.957 4.367 40 0 IIABLO C/C(=C\c1ccccc1)C[N@@H+]1CCO[C@H](c2c3ccccc3sc2C(=O)NCCO)C1 ZINC000019696790 556854050 /nfs/dbraw/zinc/85/40/50/556854050.db2.gz DUUZVFFTDUQPTB-RHYRFBSLSA-N 1 2 436.577 4.100 40 0 IIABLO C/C(=C\c1ccccc1)C[N@H+]1CCO[C@H](c2c3ccccc3sc2C(=O)NCCO)C1 ZINC000019696790 556854054 /nfs/dbraw/zinc/85/40/54/556854054.db2.gz DUUZVFFTDUQPTB-RHYRFBSLSA-N 1 2 436.577 4.100 40 0 IIABLO Nc1nc2c(cc1C(=O)Nc1ccc(F)cc1)C[N@H+](Cc1ccnc3ccccc13)CC2 ZINC000019701036 556860964 /nfs/dbraw/zinc/86/09/64/556860964.db2.gz DEEKVJLJSGFSAA-UHFFFAOYSA-N 1 2 427.483 4.162 40 0 IIABLO Nc1nc2c(cc1C(=O)Nc1ccc(F)cc1)C[N@@H+](Cc1ccnc3ccccc13)CC2 ZINC000019701036 556860967 /nfs/dbraw/zinc/86/09/67/556860967.db2.gz DEEKVJLJSGFSAA-UHFFFAOYSA-N 1 2 427.483 4.162 40 0 IIABLO Cc1cccc(Nc2ccc(C3CCN(S(=O)(=O)CCc4ccccc4)CC3)nc2)[nH+]1 ZINC000072374352 556947926 /nfs/dbraw/zinc/94/79/26/556947926.db2.gz ZXHVJSXLXJFEHP-UHFFFAOYSA-N 1 2 436.581 4.281 40 0 IIABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCN(C(=O)CCN3CCCc4ccccc43)C2)n1 ZINC000072374678 556948461 /nfs/dbraw/zinc/94/84/61/556948461.db2.gz ARQCZXCXMSKTTN-QFIPXVFZSA-N 1 2 441.579 4.193 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OCc3ccc(F)cc3)c2)N2NC=NC2=[NH+]1 ZINC000409174695 556985196 /nfs/dbraw/zinc/98/51/96/556985196.db2.gz UFTUTLDMDPGJKA-JOCHJYFZSA-N 1 2 436.487 4.281 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OCc3ccc(F)cc3)c2)N2NC=[NH+]C2=N1 ZINC000409174695 556985197 /nfs/dbraw/zinc/98/51/97/556985197.db2.gz UFTUTLDMDPGJKA-JOCHJYFZSA-N 1 2 436.487 4.281 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3F)cc2)N2NC=NC2=[NH+]1 ZINC000409175901 556985683 /nfs/dbraw/zinc/98/56/83/556985683.db2.gz DJJYFAXMCFWHTC-QFIPXVFZSA-N 1 2 436.487 4.281 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3F)cc2)N2NC=[NH+]C2=N1 ZINC000409175901 556985687 /nfs/dbraw/zinc/98/56/87/556985687.db2.gz DJJYFAXMCFWHTC-QFIPXVFZSA-N 1 2 436.487 4.281 40 0 IIABLO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1 ZINC000000894652 557116696 /nfs/dbraw/zinc/11/66/96/557116696.db2.gz ZQSHPQUUBCEGJW-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1 ZINC000000894652 557116700 /nfs/dbraw/zinc/11/67/00/557116700.db2.gz ZQSHPQUUBCEGJW-OSPHWJPCSA-N 1 2 442.567 4.001 40 0 IIABLO O=C(C=Cc1c[nH]c[nH+]1)N1CCC(c2ccc3c(Nc4nccs4)nsc3n2)CC1 ZINC000585292195 557230430 /nfs/dbraw/zinc/23/04/30/557230430.db2.gz YGOMKCJKSASTKA-DAFODLJHSA-N 1 2 437.554 4.034 40 0 IIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cc2cc(C)cc(C)c2[nH]c1=O ZINC000057530873 557253275 /nfs/dbraw/zinc/25/32/75/557253275.db2.gz MRVVKVGWWLSFLX-QHCPKHFHSA-N 1 2 444.583 4.498 40 0 IIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cc2cc(C)cc(C)c2[nH]c1=O ZINC000057530873 557253279 /nfs/dbraw/zinc/25/32/79/557253279.db2.gz MRVVKVGWWLSFLX-QHCPKHFHSA-N 1 2 444.583 4.498 40 0 IIABLO COc1cc(C)c(C[NH+]2CCN(C(=O)C34C[C@H]5C[C@H](CC(Cl)(C5)C3)C4)CC2)cc1OC ZINC000013100765 557295862 /nfs/dbraw/zinc/29/58/62/557295862.db2.gz UBALXLLGLIHDEE-VINFYQEGSA-N 1 2 447.019 4.234 40 0 IIABLO Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)C[NH+]4CCCC4)n3)ccc21 ZINC000013564970 557341732 /nfs/dbraw/zinc/34/17/32/557341732.db2.gz BIDGVGXHWJJDNN-UHFFFAOYSA-N 1 2 446.576 4.356 40 0 IIABLO COc1ccc(Cl)cc1NC(=O)C[N@@H+]1CCC[C@@H](c2nnc(SC)n2C(C)C)C1 ZINC000013565138 557342069 /nfs/dbraw/zinc/34/20/69/557342069.db2.gz SULICMRXHBLMRD-CQSZACIVSA-N 1 2 437.997 4.061 40 0 IIABLO COc1ccc(Cl)cc1NC(=O)C[N@H+]1CCC[C@@H](c2nnc(SC)n2C(C)C)C1 ZINC000013565138 557342072 /nfs/dbraw/zinc/34/20/72/557342072.db2.gz SULICMRXHBLMRD-CQSZACIVSA-N 1 2 437.997 4.061 40 0 IIABLO CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)[nH+]c1 ZINC000072216399 557343041 /nfs/dbraw/zinc/34/30/41/557343041.db2.gz RSPBOZYHPOGHGK-SFHVURJKSA-N 1 2 432.565 4.211 40 0 IIABLO CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc[nH+]c1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000072216460 557343044 /nfs/dbraw/zinc/34/30/44/557343044.db2.gz ODENUPOWHZMJSV-GOSISDBHSA-N 1 2 432.565 4.211 40 0 IIABLO O=C(CCc1nc(-c2ccccc2Cl)no1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000225812079 557779940 /nfs/dbraw/zinc/77/99/40/557779940.db2.gz VXVZZTQYKZKBAC-RMKNXTFCSA-N 1 2 436.943 4.180 40 0 IIABLO O=C(NC1CCCCC1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000015675862 560095601 /nfs/dbraw/zinc/09/56/01/560095601.db2.gz ATZCCPQPDFHHOU-SFHVURJKSA-N 1 2 426.908 4.255 40 0 biogenic,in-vitro IIABLO O=C(NC1CCCCC1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000015675862 560095602 /nfs/dbraw/zinc/09/56/02/560095602.db2.gz ATZCCPQPDFHHOU-SFHVURJKSA-N 1 2 426.908 4.255 40 0 biogenic,in-vitro IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257223533 568675776 /nfs/dbraw/zinc/67/57/76/568675776.db2.gz DXURCTNJGUWEPL-DEOSSOPVSA-N 1 2 449.574 4.377 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257223533 568675778 /nfs/dbraw/zinc/67/57/78/568675778.db2.gz DXURCTNJGUWEPL-DEOSSOPVSA-N 1 2 449.574 4.377 40 0 IIABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 ZINC000257244865 568686132 /nfs/dbraw/zinc/68/61/32/568686132.db2.gz INCSPTUDNHKZJP-LJQANCHMSA-N 1 2 432.499 4.469 40 0 IIABLO COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)Cn4c(C)[nH+]c5ccccc54)C3)o2)c1 ZINC000257250424 568688805 /nfs/dbraw/zinc/68/88/05/568688805.db2.gz JMLVWINDMUUHRZ-FQEVSTJZSA-N 1 2 444.535 4.338 40 0 IIABLO CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)CCn4cc[nH+]c4)CC3)C[C@@H]21 ZINC000257261304 568693985 /nfs/dbraw/zinc/69/39/85/568693985.db2.gz LGQMBHIBIRZZEK-SIKLNZKXSA-N 1 2 443.975 4.484 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3C[N@H+](Cc4ccc(C)cc4OC)CCO3)n2)s1 ZINC000257264177 568695194 /nfs/dbraw/zinc/69/51/94/568695194.db2.gz LTFUDBKFQUQJEN-IBGZPJMESA-N 1 2 425.558 4.130 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3C[N@@H+](Cc4ccc(C)cc4OC)CCO3)n2)s1 ZINC000257264177 568695197 /nfs/dbraw/zinc/69/51/97/568695197.db2.gz LTFUDBKFQUQJEN-IBGZPJMESA-N 1 2 425.558 4.130 40 0 IIABLO Cc1ccc(F)c(NC(=O)C[N@H+]2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)c1 ZINC000257265843 568695701 /nfs/dbraw/zinc/69/57/01/568695701.db2.gz MAOYQDIOIIPDLN-LADGPHEKSA-N 1 2 432.511 4.142 40 0 IIABLO Cc1ccc(F)c(NC(=O)C[N@@H+]2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)c1 ZINC000257265843 568695703 /nfs/dbraw/zinc/69/57/03/568695703.db2.gz MAOYQDIOIIPDLN-LADGPHEKSA-N 1 2 432.511 4.142 40 0 IIABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)C[NH+]2Cc3ccccc3C2)C1 ZINC000257270804 568698150 /nfs/dbraw/zinc/69/81/50/568698150.db2.gz MVSSPXRXJUAHLQ-FQEVSTJZSA-N 1 2 447.604 4.371 40 0 IIABLO Cn1nc([C@@H]2C[N@H+](Cc3ccccn3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257341325 568729118 /nfs/dbraw/zinc/72/91/18/568729118.db2.gz ZJWHATDNSNHDTR-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO Cn1nc([C@@H]2C[N@@H+](Cc3ccccn3)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1 ZINC000257341325 568729122 /nfs/dbraw/zinc/72/91/22/568729122.db2.gz ZJWHATDNSNHDTR-QFIPXVFZSA-N 1 2 446.473 4.029 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)o1 ZINC000261364992 568733507 /nfs/dbraw/zinc/73/35/07/568733507.db2.gz PFFDMOIRSZXZGA-NRFANRHFSA-O 1 2 425.534 4.234 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)s1 ZINC000261365334 568733583 /nfs/dbraw/zinc/73/35/83/568733583.db2.gz RLCMUXPWZTWYPA-FQEVSTJZSA-O 1 2 427.575 4.312 40 0 IIABLO Ic1ccccc1Nc1cc(C2CC2)[nH+]c(NC2CCCCC2)n1 ZINC000329035387 568809975 /nfs/dbraw/zinc/80/99/75/568809975.db2.gz REDRYTKUOGWPDO-UHFFFAOYSA-N 1 2 434.325 4.291 40 0 IIABLO CCOc1ccccc1Cc1ccc([C@@H]2C[N@H+](Cc3cccnc3N(C)C)CCO2)nc1 ZINC000019692278 569227791 /nfs/dbraw/zinc/22/77/91/569227791.db2.gz QYULWRXQYUOLBB-VWLOTQADSA-N 1 2 432.568 4.106 40 0 IIABLO CCOc1ccccc1Cc1ccc([C@@H]2C[N@@H+](Cc3cccnc3N(C)C)CCO2)nc1 ZINC000019692278 569227792 /nfs/dbraw/zinc/22/77/92/569227792.db2.gz QYULWRXQYUOLBB-VWLOTQADSA-N 1 2 432.568 4.106 40 0 IIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(SC)cc1 ZINC000261362303 569315584 /nfs/dbraw/zinc/31/55/84/569315584.db2.gz CSPYJORFVJWAQI-OAQYLSRUSA-O 1 2 439.586 4.274 40 0 IIABLO COc1cc(CC[NH+]2CCN(c3c(Cl)cccc3Cl)CC2)cc(OC)c1OC ZINC000002572958 132255136 /nfs/dbraw/zinc/25/51/36/132255136.db2.gz ALAAGUPVFUHCMF-UHFFFAOYSA-N 1 2 425.356 4.384 40 0 IIABLO CC[C@@H](Oc1cccc2ccccc21)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020456714 523054774 /nfs/dbraw/zinc/05/47/74/523054774.db2.gz FEYZJSXJSNRDIN-JOCHJYFZSA-N 1 2 432.520 4.070 40 0 IIABLO COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CC[N@H+](C)C2 ZINC000408564199 555917510 /nfs/dbraw/zinc/91/75/10/555917510.db2.gz SQZVCKSEBBCGGV-GQCTYLIASA-N 1 2 425.337 4.481 40 0 IIABLO COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CC[N@@H+](C)C2 ZINC000408564199 555917513 /nfs/dbraw/zinc/91/75/13/555917513.db2.gz SQZVCKSEBBCGGV-GQCTYLIASA-N 1 2 425.337 4.481 40 0 IIABLO COc1cc(OC)c([C@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@H]2C)OCO4)c(OC)c1 ZINC000005765720 556065063 /nfs/dbraw/zinc/06/50/63/556065063.db2.gz REYIAAMXMFWCTM-DSZWUSLFSA-N 1 2 441.524 4.414 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 ZINC000257335807 556706344 /nfs/dbraw/zinc/70/63/44/556706344.db2.gz YLYURDHQCFKRQK-RUZDIDTESA-N 1 2 439.531 4.071 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 ZINC000257335807 556706348 /nfs/dbraw/zinc/70/63/48/556706348.db2.gz YLYURDHQCFKRQK-RUZDIDTESA-N 1 2 439.531 4.071 40 0 IIABLO O=c1[nH]cc(-c2ccc(Cl)cc2)cc1CNc1ccccc1OCC[NH+]1CCOCC1 ZINC000019350066 556744683 /nfs/dbraw/zinc/74/46/83/556744683.db2.gz SBZKAAUGHJIPDE-UHFFFAOYSA-N 1 2 439.943 4.018 40 0 IIABLO CC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@H+](Cc2ccccn2)CCO1 ZINC000019449736 556760389 /nfs/dbraw/zinc/76/03/89/556760389.db2.gz SXWVOAAHYAFGFH-RUZDIDTESA-N 1 2 435.593 4.148 40 0 IIABLO CC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@@H+](Cc2ccccn2)CCO1 ZINC000019449736 556760392 /nfs/dbraw/zinc/76/03/92/556760392.db2.gz SXWVOAAHYAFGFH-RUZDIDTESA-N 1 2 435.593 4.148 40 0 IIABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)CCn2cc[nH+]c2)C1 ZINC000019452016 556762993 /nfs/dbraw/zinc/76/29/93/556762993.db2.gz HVJBLVBJETXEJS-CQSZACIVSA-N 1 2 435.450 4.358 40 0 IIABLO COc1ccc(NC(=O)C[NH+]2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c(OC)c1 ZINC000001326370 556772230 /nfs/dbraw/zinc/77/22/30/556772230.db2.gz HQFDVCRCIRFBNE-UHFFFAOYSA-N 1 2 428.920 4.052 40 0 IIABLO CC(C)(C)CC(=O)N1CCc2cc(-c3csc(NC(=O)C[NH+]4CCCC4)n3)ccc21 ZINC000005002383 556826054 /nfs/dbraw/zinc/82/60/54/556826054.db2.gz SDQSLCWKOPJTHR-UHFFFAOYSA-N 1 2 426.586 4.170 40 0 IIABLO Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1C ZINC000006321256 556832961 /nfs/dbraw/zinc/83/29/61/556832961.db2.gz PMABRLFHZKXCGH-HSZRJFAPSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1C ZINC000006442399 556835684 /nfs/dbraw/zinc/83/56/84/556835684.db2.gz HQSYIGKARJHPNI-DEOSSOPVSA-N 1 2 442.567 4.001 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019702992 556861530 /nfs/dbraw/zinc/86/15/30/556861530.db2.gz LHNZNBYSHAIJFR-HXUWFJFHSA-N 1 2 432.549 4.120 40 0 IIABLO CN(C)C(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019702992 556861532 /nfs/dbraw/zinc/86/15/32/556861532.db2.gz LHNZNBYSHAIJFR-HXUWFJFHSA-N 1 2 432.549 4.120 40 0 IIABLO COc1ccc(-c2ccc(C[N@@H+]3CCC[C@@H]3c3nc4c(c(C)n3)CC(=O)N4C)cc2)cc1 ZINC000019744189 556889948 /nfs/dbraw/zinc/88/99/48/556889948.db2.gz FBAZRGIBDJYSOW-HSZRJFAPSA-N 1 2 428.536 4.317 40 0 IIABLO COc1ccc(-c2ccc(C[N@H+]3CCC[C@@H]3c3nc4c(c(C)n3)CC(=O)N4C)cc2)cc1 ZINC000019744189 556889950 /nfs/dbraw/zinc/88/99/50/556889950.db2.gz FBAZRGIBDJYSOW-HSZRJFAPSA-N 1 2 428.536 4.317 40 0 IIABLO COc1cccc2cc(C[N@@H+]3CCO[C@@H](c4cc(C(=O)N(C)C)c5ccccc5n4)C3)oc21 ZINC000019762292 556906588 /nfs/dbraw/zinc/90/65/88/556906588.db2.gz LYKJGPJJIPHFQE-XMMPIXPASA-N 1 2 445.519 4.265 40 0 IIABLO COc1cccc2cc(C[N@H+]3CCO[C@@H](c4cc(C(=O)N(C)C)c5ccccc5n4)C3)oc21 ZINC000019762292 556906593 /nfs/dbraw/zinc/90/65/93/556906593.db2.gz LYKJGPJJIPHFQE-XMMPIXPASA-N 1 2 445.519 4.265 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)C ZINC000072351275 556921088 /nfs/dbraw/zinc/92/10/88/556921088.db2.gz GNMACDMSYXRMNY-QHCPKHFHSA-N 1 2 437.563 4.280 40 0 IIABLO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)C ZINC000072351275 556921091 /nfs/dbraw/zinc/92/10/91/556921091.db2.gz GNMACDMSYXRMNY-QHCPKHFHSA-N 1 2 437.563 4.280 40 0 IIABLO Cc1ccc(Cc2c(C)nc(NC(=[NH2+])N3CCC(Cc4ccccc4)CC3)[nH]c2=O)cc1 ZINC000019819796 556923013 /nfs/dbraw/zinc/92/30/13/556923013.db2.gz XPCUHQJXGRFEKM-UHFFFAOYSA-N 1 2 429.568 4.279 40 0 IIABLO O=C(C[N@@H+]1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1 ZINC000072371242 556937830 /nfs/dbraw/zinc/93/78/30/556937830.db2.gz JOJRYRXINVRWPJ-MRXNPFEDSA-N 1 2 442.922 4.252 40 0 IIABLO O=C(C[N@H+]1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1 ZINC000072371242 556937832 /nfs/dbraw/zinc/93/78/32/556937832.db2.gz JOJRYRXINVRWPJ-MRXNPFEDSA-N 1 2 442.922 4.252 40 0 IIABLO COc1ccc(C(C)(C)C(=O)N2CC[C@@H](c3cc(-c4ccc(N)[nH+]c4)cc(C)n3)C2)cc1 ZINC000072374725 556948774 /nfs/dbraw/zinc/94/87/74/556948774.db2.gz DJHBLNILMUKGDU-LJQANCHMSA-N 1 2 430.552 4.337 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[N@@H+]3CCc4ccccc4C3)cc12 ZINC000019973172 556956358 /nfs/dbraw/zinc/95/63/58/556956358.db2.gz KQGAKBTVZAJBNJ-HSZRJFAPSA-N 1 2 442.567 4.034 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[N@H+]3CCc4ccccc4C3)cc12 ZINC000019973172 556956362 /nfs/dbraw/zinc/95/63/62/556956362.db2.gz KQGAKBTVZAJBNJ-HSZRJFAPSA-N 1 2 442.567 4.034 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)N2NC=NC2=[NH+]1 ZINC000409179693 556987781 /nfs/dbraw/zinc/98/77/81/556987781.db2.gz RPUOKKULRZGDHW-QHCPKHFHSA-N 1 2 432.524 4.451 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)N2NC=[NH+]C2=N1 ZINC000409179693 556987784 /nfs/dbraw/zinc/98/77/84/556987784.db2.gz RPUOKKULRZGDHW-QHCPKHFHSA-N 1 2 432.524 4.451 40 0 IIABLO C[C@@H]1Cc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2N1 ZINC000078404050 557004953 /nfs/dbraw/zinc/00/49/53/557004953.db2.gz VWSIBHWZLPXFRO-HXUWFJFHSA-N 1 2 447.604 4.139 40 0 IIABLO Cc1cc(C)cc(C(=O)N2C[C@H](c3cn(C(C)C)c[nH+]3)[C@]3(C2)CCCN(CC2CC2)C3=O)c1 ZINC000585106624 557040391 /nfs/dbraw/zinc/04/03/91/557040391.db2.gz CYVHPSDPIIBAPC-YIXXDRMTSA-N 1 2 448.611 4.339 40 0 IIABLO Cc1ccc(-c2cnc3n2CC[N@@H+](C)C32CCN(C(=O)c3cccc(N(C)C)c3)CC2)cc1 ZINC000096145028 557174152 /nfs/dbraw/zinc/17/41/52/557174152.db2.gz ZDKPIIVWOVKUMM-UHFFFAOYSA-N 1 2 443.595 4.001 40 0 IIABLO Cc1ccc(-c2cnc3n2CC[N@H+](C)C32CCN(C(=O)c3cccc(N(C)C)c3)CC2)cc1 ZINC000096145028 557174153 /nfs/dbraw/zinc/17/41/53/557174153.db2.gz ZDKPIIVWOVKUMM-UHFFFAOYSA-N 1 2 443.595 4.001 40 0 IIABLO O=C(C[NH+]1CCC(NC(=O)c2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 ZINC000011095457 557226606 /nfs/dbraw/zinc/22/66/06/557226606.db2.gz QIUFZMHVHNKUKR-UHFFFAOYSA-N 1 2 429.520 4.312 40 0 IIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cc2ccc(C)cc2[nH]c1=O ZINC000057608213 557254978 /nfs/dbraw/zinc/25/49/78/557254978.db2.gz QUZLYEUGIFEGCE-QFIPXVFZSA-N 1 2 430.556 4.190 40 0 IIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cc2ccc(C)cc2[nH]c1=O ZINC000057608213 557254981 /nfs/dbraw/zinc/25/49/81/557254981.db2.gz QUZLYEUGIFEGCE-QFIPXVFZSA-N 1 2 430.556 4.190 40 0 IIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cc2cccc(C)c2[nH]c1=O ZINC000019973055 557511458 /nfs/dbraw/zinc/51/14/58/557511458.db2.gz VLZZRHBUDKASJO-QFIPXVFZSA-N 1 2 430.556 4.190 40 0 IIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cc2cccc(C)c2[nH]c1=O ZINC000019973055 557511461 /nfs/dbraw/zinc/51/14/61/557511461.db2.gz VLZZRHBUDKASJO-QFIPXVFZSA-N 1 2 430.556 4.190 40 0 IIABLO COc1ccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc1 ZINC000027825086 557588014 /nfs/dbraw/zinc/58/80/14/557588014.db2.gz NLMCXSHTDFCHFB-JOCHJYFZSA-O 1 2 429.525 4.410 40 0 IIABLO COc1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1 ZINC000015675812 560094913 /nfs/dbraw/zinc/09/49/13/560094913.db2.gz UYILZCZEUNMQRO-FQEVSTJZSA-N 1 2 430.468 4.108 40 0 biogenic,in-vitro IIABLO COc1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1 ZINC000015675812 560094914 /nfs/dbraw/zinc/09/49/14/560094914.db2.gz UYILZCZEUNMQRO-FQEVSTJZSA-N 1 2 430.468 4.108 40 0 biogenic,in-vitro IIABLO CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(C[NH+]5CCOCC5)c4)OCC[C@@]31C2 ZINC000257203528 568666874 /nfs/dbraw/zinc/66/68/74/568666874.db2.gz AQLRYMMKIDHKIL-VOSCGQNSSA-N 1 2 440.628 4.173 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@@H+]1CCO[C@@H](c2cncc(-c3cccc(F)c3)n2)C1 ZINC000257242839 568684926 /nfs/dbraw/zinc/68/49/26/568684926.db2.gz IEKGKEPVIAUKOX-RUZDIDTESA-N 1 2 443.526 4.470 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@H+]1CCO[C@@H](c2cncc(-c3cccc(F)c3)n2)C1 ZINC000257242839 568684927 /nfs/dbraw/zinc/68/49/27/568684927.db2.gz IEKGKEPVIAUKOX-RUZDIDTESA-N 1 2 443.526 4.470 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)n2)s1 ZINC000257248839 568687792 /nfs/dbraw/zinc/68/77/92/568687792.db2.gz JFLHKULWUIAYNC-FQEVSTJZSA-N 1 2 432.553 4.361 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)n2)s1 ZINC000257248839 568687795 /nfs/dbraw/zinc/68/77/95/568687795.db2.gz JFLHKULWUIAYNC-FQEVSTJZSA-N 1 2 432.553 4.361 40 0 IIABLO Cc1nc2cc([C@H]3CCCC[N@@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257296701 568709763 /nfs/dbraw/zinc/70/97/63/568709763.db2.gz RDZXVRHVVFVULI-XMMPIXPASA-N 1 2 449.574 4.424 40 0 IIABLO Cc1nc2cc([C@H]3CCCC[N@H+]3Cc3ccc(F)cc3)nn2c(C)c1CCC(=O)NC1CC1 ZINC000257296701 568709764 /nfs/dbraw/zinc/70/97/64/568709764.db2.gz RDZXVRHVVFVULI-XMMPIXPASA-N 1 2 449.574 4.424 40 0 IIABLO COc1cc(C)c(C[N@@H+]2CCO[C@@H](c3cccc(Nc4nnc(C)s4)n3)C2)c(C)c1C ZINC000257308924 568715185 /nfs/dbraw/zinc/71/51/85/568715185.db2.gz TYTFXPOQFIDGLD-OAQYLSRUSA-N 1 2 439.585 4.492 40 0 IIABLO COc1cc(C)c(C[N@H+]2CCO[C@@H](c3cccc(Nc4nnc(C)s4)n3)C2)c(C)c1C ZINC000257308924 568715186 /nfs/dbraw/zinc/71/51/86/568715186.db2.gz TYTFXPOQFIDGLD-OAQYLSRUSA-N 1 2 439.585 4.492 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@H](c2cc(CCOc3ccccc3F)n[nH]2)C1 ZINC000257339715 568728420 /nfs/dbraw/zinc/72/84/20/568728420.db2.gz ZCWWADWXKPQJRU-DEOSSOPVSA-N 1 2 425.504 4.061 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@H](c2cc(CCOc3ccccc3F)n[nH]2)C1 ZINC000257339715 568728421 /nfs/dbraw/zinc/72/84/21/568728421.db2.gz ZCWWADWXKPQJRU-DEOSSOPVSA-N 1 2 425.504 4.061 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc(F)cc2)o1 ZINC000261361842 568732909 /nfs/dbraw/zinc/73/29/09/568732909.db2.gz CKDWQHUWFLPWDY-JOCHJYFZSA-O 1 2 449.487 4.171 40 0 IIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccncc1 ZINC000261362255 568733167 /nfs/dbraw/zinc/73/31/67/568733167.db2.gz CMKJNHZPFCGTCN-JOCHJYFZSA-O 1 2 436.561 4.118 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(Cl)cc1Cl ZINC000261366164 568733837 /nfs/dbraw/zinc/73/38/37/568733837.db2.gz XRXOFLQINPJOKJ-IBGZPJMESA-O 1 2 448.355 4.469 40 0 IIABLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(N3CCOCC3)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329005840 568809083 /nfs/dbraw/zinc/80/90/83/568809083.db2.gz KZJONTDYGNMJJP-HSZRJFAPSA-N 1 2 433.556 4.153 40 0 IIABLO Cc1nc(N2CCCCC2)cc(CC2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)[nH+]1 ZINC000019758494 569237588 /nfs/dbraw/zinc/23/75/88/569237588.db2.gz PBYUFNJGIVFSDH-UHFFFAOYSA-N 1 2 431.584 4.280 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cccc(Cl)c1Cl ZINC000261362713 569315656 /nfs/dbraw/zinc/31/56/56/569315656.db2.gz DVVFCJCPTCTSCK-IBGZPJMESA-O 1 2 448.355 4.469 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CCC)[C@H]2c1ccco1 ZINC000261365990 569315918 /nfs/dbraw/zinc/31/59/18/569315918.db2.gz WUEBTDQOAAWHJX-OAQYLSRUSA-O 1 2 425.534 4.316 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)o1 ZINC000261364993 569315955 /nfs/dbraw/zinc/31/59/55/569315955.db2.gz PFFDMOIRSZXZGA-OAQYLSRUSA-O 1 2 425.534 4.234 40 0 IIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccnc1 ZINC000261365774 569315963 /nfs/dbraw/zinc/31/59/63/569315963.db2.gz VEHISQPAIRMUNK-QFIPXVFZSA-O 1 2 436.561 4.118 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@H+](CC(=O)NC4CCCCC4)C3)c(=O)c2c1C ZINC000012184117 526888982 /nfs/dbraw/zinc/88/89/82/526888982.db2.gz DMNISVRTCDBMGD-LJQANCHMSA-N 1 2 444.645 4.284 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@@H+](CC(=O)NC4CCCCC4)C3)c(=O)c2c1C ZINC000012184117 526888987 /nfs/dbraw/zinc/88/89/87/526888987.db2.gz DMNISVRTCDBMGD-LJQANCHMSA-N 1 2 444.645 4.284 40 0 IIABLO CCOC(C[N@@H+]1Cc2cc(OC)c(OC)cc2C[C@@H]1c1ccc(OC)c(OC)c1)OCC ZINC000031795278 556526493 /nfs/dbraw/zinc/52/64/93/556526493.db2.gz SWPZCFCOUTYUNT-HXUWFJFHSA-N 1 2 445.556 4.220 40 0 IIABLO CCOC(C[N@H+]1Cc2cc(OC)c(OC)cc2C[C@@H]1c1ccc(OC)c(OC)c1)OCC ZINC000031795278 556526498 /nfs/dbraw/zinc/52/64/98/556526498.db2.gz SWPZCFCOUTYUNT-HXUWFJFHSA-N 1 2 445.556 4.220 40 0 IIABLO COc1cc(OC)c([C@H]2c3cc4c(cc3O[C@H]([NH+]3CCCC3)[C@@H]2C)OCO4)c(OC)c1 ZINC000031860917 556527462 /nfs/dbraw/zinc/52/74/62/556527462.db2.gz KRINWZZUUKORDT-DXHOUVOYSA-N 1 2 427.497 4.023 40 0 IIABLO CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)C[N@H+](Cc2ccccn2)CCO1 ZINC000019449740 556760800 /nfs/dbraw/zinc/76/08/00/556760800.db2.gz YMUNEFRTWOERMM-HHHXNRCGSA-N 1 2 429.564 4.087 40 0 IIABLO CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)C[N@@H+](Cc2ccccn2)CCO1 ZINC000019449740 556760804 /nfs/dbraw/zinc/76/08/04/556760804.db2.gz YMUNEFRTWOERMM-HHHXNRCGSA-N 1 2 429.564 4.087 40 0 IIABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3ccc(OC)c(CO)c3)cc2n1 ZINC000019522337 556779710 /nfs/dbraw/zinc/77/97/10/556779710.db2.gz XSOHWKBMBIGADO-SFHVURJKSA-N 1 2 434.462 4.149 40 0 IIABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3ccc(OC)c(CO)c3)cc2n1 ZINC000019522337 556779712 /nfs/dbraw/zinc/77/97/12/556779712.db2.gz XSOHWKBMBIGADO-SFHVURJKSA-N 1 2 434.462 4.149 40 0 IIABLO C[N@@H+]1CCO[C@H](c2c3ccccc3sc2C(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000019696895 556853919 /nfs/dbraw/zinc/85/39/19/556853919.db2.gz SNGXAHOJTPNHTP-FQEVSTJZSA-N 1 2 439.556 4.006 40 0 IIABLO C[N@H+]1CCO[C@H](c2c3ccccc3sc2C(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000019696895 556853923 /nfs/dbraw/zinc/85/39/23/556853923.db2.gz SNGXAHOJTPNHTP-FQEVSTJZSA-N 1 2 439.556 4.006 40 0 IIABLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 ZINC000408961394 556900855 /nfs/dbraw/zinc/90/08/55/556900855.db2.gz SMOOXNJTASRUDM-QNGOZBTKSA-N 1 2 446.532 4.218 40 0 IIABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)C1 ZINC000019762395 556906856 /nfs/dbraw/zinc/90/68/56/556906856.db2.gz FCMJERFIRXTYDP-RUZDIDTESA-N 1 2 449.599 4.341 40 0 IIABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@@H](c2cc(C(=O)NC(C)C)c3ccccc3n2)C1 ZINC000019762395 556906859 /nfs/dbraw/zinc/90/68/59/556906859.db2.gz FCMJERFIRXTYDP-RUZDIDTESA-N 1 2 449.599 4.341 40 0 IIABLO CC(=O)N1Cc2cc(C)ccc2O[C@]2(CCC[N@H+](CC(=O)c3cc(C)sc3C)C2)C1 ZINC000072334281 556906876 /nfs/dbraw/zinc/90/68/76/556906876.db2.gz YRXMBGHOVXQECH-DEOSSOPVSA-N 1 2 426.582 4.132 40 0 IIABLO CC(=O)N1Cc2cc(C)ccc2O[C@]2(CCC[N@@H+](CC(=O)c3cc(C)sc3C)C2)C1 ZINC000072334281 556906878 /nfs/dbraw/zinc/90/68/78/556906878.db2.gz YRXMBGHOVXQECH-DEOSSOPVSA-N 1 2 426.582 4.132 40 0 IIABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CCCN(S(=O)(=O)CCc3ccccc3)C2)nc1 ZINC000072353488 556927057 /nfs/dbraw/zinc/92/70/57/556927057.db2.gz HQESZYPSKOEBSC-OAQYLSRUSA-N 1 2 436.581 4.281 40 0 IIABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CCCN(C(=O)CCc3nnc(C(C)C)o3)C2)nc1 ZINC000072353501 556927108 /nfs/dbraw/zinc/92/71/08/556927108.db2.gz OOZIATQFNLSFMZ-SFHVURJKSA-N 1 2 434.544 4.374 40 0 IIABLO Cc1cc(N2CC[C@H](c3cc(CCOc4cccc(C(F)(F)F)c4)n[nH]3)C2)nc(C)[nH+]1 ZINC000072371421 556938749 /nfs/dbraw/zinc/93/87/49/556938749.db2.gz KNAFBIYWZNKHPF-INIZCTEOSA-N 1 2 431.462 4.451 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3CCC[N@H+](CC(=O)Nc4ccc(F)cc4)C3)n2)s1 ZINC000072375949 556953513 /nfs/dbraw/zinc/95/35/13/556953513.db2.gz SZUWLSXWPLMYRU-OAHLLOKOSA-N 1 2 440.548 4.196 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3CCC[N@@H+](CC(=O)Nc4ccc(F)cc4)C3)n2)s1 ZINC000072375949 556953517 /nfs/dbraw/zinc/95/35/17/556953517.db2.gz SZUWLSXWPLMYRU-OAHLLOKOSA-N 1 2 440.548 4.196 40 0 IIABLO CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 ZINC000072379173 556956959 /nfs/dbraw/zinc/95/69/59/556956959.db2.gz BATUBIDSOMQHBX-KRWDZBQOSA-N 1 2 428.533 4.098 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)N2NC=NC2=[NH+]1 ZINC000409179690 556987735 /nfs/dbraw/zinc/98/77/35/556987735.db2.gz RPUOKKULRZGDHW-HSZRJFAPSA-N 1 2 432.524 4.451 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)N2NC=[NH+]C2=N1 ZINC000409179690 556987738 /nfs/dbraw/zinc/98/77/38/556987738.db2.gz RPUOKKULRZGDHW-HSZRJFAPSA-N 1 2 432.524 4.451 40 0 IIABLO CC(C)c1ccc(OCC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c(Br)c1 ZINC000216391677 557145078 /nfs/dbraw/zinc/14/50/78/557145078.db2.gz LWOAKHZYVIXPJR-UHFFFAOYSA-N 1 2 428.330 4.453 40 0 IIABLO Cc1cc(Nc2nccs2)nc(C2CC[NH+](CC(=O)Nc3c(F)cccc3F)CC2)n1 ZINC000585263611 557204459 /nfs/dbraw/zinc/20/44/59/557204459.db2.gz ULYHJQWVEPXICL-UHFFFAOYSA-N 1 2 444.511 4.081 40 0 IIABLO C[C@H](O)C[N@H+](Cc1nc2ccccc2n1Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000013991912 557400099 /nfs/dbraw/zinc/40/00/99/557400099.db2.gz UKUWXSKVBWDBIN-IBGZPJMESA-N 1 2 429.520 4.196 40 0 IIABLO C[C@H](O)C[N@@H+](Cc1nc2ccccc2n1Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000013991912 557400104 /nfs/dbraw/zinc/40/01/04/557400104.db2.gz UKUWXSKVBWDBIN-IBGZPJMESA-N 1 2 429.520 4.196 40 0 IIABLO Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000223603433 557490754 /nfs/dbraw/zinc/49/07/54/557490754.db2.gz BYOHEAXEHJGWHX-HAHDFKILSA-N 1 2 442.544 4.330 40 0 IIABLO Cc1ccc2[nH]c([C@@H]3CCCN(C(=O)C[NH+]4C[C@@H](C)O[C@H](C)C4)C3)c(-c3cccnc3)c2c1 ZINC000019220247 557497720 /nfs/dbraw/zinc/49/77/20/557497720.db2.gz QBMLGKPBXARUED-KCZVDYSFSA-N 1 2 446.595 4.354 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019568068 557500939 /nfs/dbraw/zinc/50/09/39/557500939.db2.gz KLCYSLMWFOVDJG-HSZRJFAPSA-N 1 2 442.567 4.034 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019568068 557500941 /nfs/dbraw/zinc/50/09/41/557500941.db2.gz KLCYSLMWFOVDJG-HSZRJFAPSA-N 1 2 442.567 4.034 40 0 IIABLO COc1ccc(Br)cc1S(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1 ZINC000033447180 557807801 /nfs/dbraw/zinc/80/78/01/557807801.db2.gz DFCYPMYJBMKYKU-UHFFFAOYSA-N 1 2 425.348 4.249 40 0 IIABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1 ZINC000260918137 568630142 /nfs/dbraw/zinc/63/01/42/568630142.db2.gz LCPYRXQNNPBABF-FGCOXFRFSA-N 1 2 447.608 4.090 40 0 IIABLO COc1ccccc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccc(Cl)cc3)n(C)n2)C1 ZINC000257219294 568674176 /nfs/dbraw/zinc/67/41/76/568674176.db2.gz DGIGFLFSNQOZDQ-XMMPIXPASA-N 1 2 441.959 4.277 40 0 IIABLO COc1ccccc1C[N@H+]1CCO[C@@H](c2cc(CCOc3ccc(Cl)cc3)n(C)n2)C1 ZINC000257219294 568674182 /nfs/dbraw/zinc/67/41/82/568674182.db2.gz DGIGFLFSNQOZDQ-XMMPIXPASA-N 1 2 441.959 4.277 40 0 IIABLO Cc1nc(Nc2cccc([C@@H]3C[N@H+](Cc4c(C)nc5ccccn54)CCO3)n2)sc1C ZINC000257242643 568684941 /nfs/dbraw/zinc/68/49/41/568684941.db2.gz IDLKMZWIMBEUGN-FQEVSTJZSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1nc(Nc2cccc([C@@H]3C[N@@H+](Cc4c(C)nc5ccccn54)CCO3)n2)sc1C ZINC000257242643 568684942 /nfs/dbraw/zinc/68/49/42/568684942.db2.gz IDLKMZWIMBEUGN-FQEVSTJZSA-N 1 2 434.569 4.428 40 0 IIABLO Cc1nc(Nc2cccc([C@@H]3CN(Cc4c(C)[nH+]c5ccccn54)CCO3)n2)sc1C ZINC000257242643 568684943 /nfs/dbraw/zinc/68/49/43/568684943.db2.gz IDLKMZWIMBEUGN-FQEVSTJZSA-N 1 2 434.569 4.428 40 0 IIABLO COc1cc(C)ccc1C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257243541 568685544 /nfs/dbraw/zinc/68/55/44/568685544.db2.gz IHLNHEZMJAOZLI-RUZDIDTESA-N 1 2 439.531 4.071 40 0 IIABLO COc1cc(C)ccc1C[N@H+]1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257243541 568685545 /nfs/dbraw/zinc/68/55/45/568685545.db2.gz IHLNHEZMJAOZLI-RUZDIDTESA-N 1 2 439.531 4.071 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)n2)s1 ZINC000257248840 568687803 /nfs/dbraw/zinc/68/78/03/568687803.db2.gz JFLHKULWUIAYNC-HXUWFJFHSA-N 1 2 432.553 4.361 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)n2)s1 ZINC000257248840 568687805 /nfs/dbraw/zinc/68/78/05/568687805.db2.gz JFLHKULWUIAYNC-HXUWFJFHSA-N 1 2 432.553 4.361 40 0 IIABLO CCc1ccccc1NC(=O)C[N@@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257249077 568688085 /nfs/dbraw/zinc/68/80/85/568688085.db2.gz JGRSBNZBVWOGSK-UKILVPOCSA-N 1 2 428.548 4.257 40 0 IIABLO CCc1ccccc1NC(=O)C[N@H+]1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 ZINC000257249077 568688086 /nfs/dbraw/zinc/68/80/86/568688086.db2.gz JGRSBNZBVWOGSK-UKILVPOCSA-N 1 2 428.548 4.257 40 0 IIABLO COCc1ccc(OC)c(C[N@@H+]2CCO[C@H](c3cccc(Nc4cccc(C)n4)n3)C2)c1 ZINC000257249286 568688093 /nfs/dbraw/zinc/68/80/93/568688093.db2.gz JHOCMDFKLLGBJF-QHCPKHFHSA-N 1 2 434.540 4.257 40 0 IIABLO COCc1ccc(OC)c(C[N@H+]2CCO[C@H](c3cccc(Nc4cccc(C)n4)n3)C2)c1 ZINC000257249286 568688094 /nfs/dbraw/zinc/68/80/94/568688094.db2.gz JHOCMDFKLLGBJF-QHCPKHFHSA-N 1 2 434.540 4.257 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+]3Cc3ccccc3F)nn2c1C ZINC000257261003 568693527 /nfs/dbraw/zinc/69/35/27/568693527.db2.gz LFJJQZMNNOOJIM-HSZRJFAPSA-N 1 2 437.563 4.281 40 0 IIABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@H+]3Cc3ccccc3F)nn2c1C ZINC000257261003 568693530 /nfs/dbraw/zinc/69/35/30/568693530.db2.gz LFJJQZMNNOOJIM-HSZRJFAPSA-N 1 2 437.563 4.281 40 0 IIABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)C[NH+]2Cc3ccccc3C2)C1 ZINC000257270805 568698243 /nfs/dbraw/zinc/69/82/43/568698243.db2.gz MVSSPXRXJUAHLQ-HXUWFJFHSA-N 1 2 447.604 4.371 40 0 IIABLO FC(F)(F)c1ccc(OCCc2cc([C@H]3C[N@H+](Cc4ccccn4)CCO3)[nH]n2)cc1 ZINC000257275317 568699881 /nfs/dbraw/zinc/69/98/81/568699881.db2.gz NOVXNFDUVZOYAO-OAQYLSRUSA-N 1 2 432.446 4.019 40 0 IIABLO FC(F)(F)c1ccc(OCCc2cc([C@H]3C[N@@H+](Cc4ccccn4)CCO3)[nH]n2)cc1 ZINC000257275317 568699884 /nfs/dbraw/zinc/69/98/84/568699884.db2.gz NOVXNFDUVZOYAO-OAQYLSRUSA-N 1 2 432.446 4.019 40 0 IIABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2cc(C)ccc2OC)C[C@@H]1Oc1ccccc1 ZINC000257280015 568702224 /nfs/dbraw/zinc/70/22/24/568702224.db2.gz OJDHNYAGTOLODV-AHWVRZQESA-N 1 2 440.584 4.407 40 0 IIABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2cc(C)ccc2OC)C[C@@H]1Oc1ccccc1 ZINC000257280015 568702226 /nfs/dbraw/zinc/70/22/26/568702226.db2.gz OJDHNYAGTOLODV-AHWVRZQESA-N 1 2 440.584 4.407 40 0 IIABLO COc1ccccc1C[N@@H+]1CCC[C@@H]1c1cc2nc(C)c(CCC(=O)NC(C)C)c(C)n2n1 ZINC000257290385 568706900 /nfs/dbraw/zinc/70/69/00/568706900.db2.gz QCTVHGAHRGSFCC-HSZRJFAPSA-N 1 2 449.599 4.149 40 0 IIABLO COc1ccccc1C[N@H+]1CCC[C@@H]1c1cc2nc(C)c(CCC(=O)NC(C)C)c(C)n2n1 ZINC000257290385 568706902 /nfs/dbraw/zinc/70/69/02/568706902.db2.gz QCTVHGAHRGSFCC-HSZRJFAPSA-N 1 2 449.599 4.149 40 0 IIABLO COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)Cn4c(C)[nH+]c5ccccc54)C3)o2)cc1 ZINC000257304902 568713497 /nfs/dbraw/zinc/71/34/97/568713497.db2.gz SNOPHGJPBJIOSQ-HXUWFJFHSA-N 1 2 444.535 4.338 40 0 IIABLO CCCCc1nc(C[N@@H+]2CCN(CC)C(=O)[C@H](Cc3ccccc3-c3cccnc3)C2)c[nH]1 ZINC000257334254 568726276 /nfs/dbraw/zinc/72/62/76/568726276.db2.gz YFEBPZMZIHNDCN-HSZRJFAPSA-N 1 2 445.611 4.337 40 0 IIABLO CCCCc1nc(C[N@H+]2CCN(CC)C(=O)[C@H](Cc3ccccc3-c3cccnc3)C2)c[nH]1 ZINC000257334254 568726278 /nfs/dbraw/zinc/72/62/78/568726278.db2.gz YFEBPZMZIHNDCN-HSZRJFAPSA-N 1 2 445.611 4.337 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(F)c1 ZINC000261365345 568733475 /nfs/dbraw/zinc/73/34/75/568733475.db2.gz RNIYYPUDSGRFBR-QFIPXVFZSA-O 1 2 439.536 4.472 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccsc1 ZINC000261364122 568733559 /nfs/dbraw/zinc/73/35/59/568733559.db2.gz JJKVFAKSEBVOJW-FQEVSTJZSA-O 1 2 427.575 4.394 40 0 IIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccsc1 ZINC000261364123 568733572 /nfs/dbraw/zinc/73/35/72/568733572.db2.gz JJKVFAKSEBVOJW-HXUWFJFHSA-O 1 2 427.575 4.394 40 0 IIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1sccc1C ZINC000261365629 568733931 /nfs/dbraw/zinc/73/39/31/568733931.db2.gz UHSKQBIJWRTNOX-FQEVSTJZSA-O 1 2 427.575 4.312 40 0 IIABLO O=C(NCCc1ccccc1)c1nc([C@H]2CCC[N@@H+]2Cc2ccccn2)n2ccccc12 ZINC000306129735 568765957 /nfs/dbraw/zinc/76/59/57/568765957.db2.gz ILHFOTJHGVXUDX-HSZRJFAPSA-N 1 2 425.536 4.039 40 0 IIABLO O=C(NCCc1ccccc1)c1nc([C@H]2CCC[N@H+]2Cc2ccccn2)n2ccccc12 ZINC000306129735 568765958 /nfs/dbraw/zinc/76/59/58/568765958.db2.gz ILHFOTJHGVXUDX-HSZRJFAPSA-N 1 2 425.536 4.039 40 0 IIABLO CC(C)n1cc(C[N@@H+]2C[C@@H]3c4cc(-c5ccc(F)cc5)ccc4S(=O)(=O)[C@@H]3C2)cn1 ZINC000306133128 568767731 /nfs/dbraw/zinc/76/77/31/568767731.db2.gz MCTTWNPNSZYBPD-FYYLOGMGSA-N 1 2 425.529 4.025 40 0 IIABLO CC(C)n1cc(C[N@H+]2C[C@@H]3c4cc(-c5ccc(F)cc5)ccc4S(=O)(=O)[C@@H]3C2)cn1 ZINC000306133128 568767733 /nfs/dbraw/zinc/76/77/33/568767733.db2.gz MCTTWNPNSZYBPD-FYYLOGMGSA-N 1 2 425.529 4.025 40 0 IIABLO CC(=O)[C@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000026907135 568924109 /nfs/dbraw/zinc/92/41/09/568924109.db2.gz IRFGYOQMQZJKTO-FUMNGEBKSA-N 1 2 427.287 4.098 40 0 IIABLO CC(=O)[C@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000026907135 568924110 /nfs/dbraw/zinc/92/41/10/568924110.db2.gz IRFGYOQMQZJKTO-FUMNGEBKSA-N 1 2 427.287 4.098 40 0 IIABLO C[C@H](c1nnc(S[C@@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000195529300 569140239 /nfs/dbraw/zinc/14/02/39/569140239.db2.gz KWVQAKUXHIUMNS-QOSLBHJFSA-N 1 2 447.624 4.451 40 0 IIABLO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000195529299 569140244 /nfs/dbraw/zinc/14/02/44/569140244.db2.gz KWVQAKUXHIUMNS-QRXRQMIZSA-N 1 2 447.624 4.451 40 0 IIABLO CC1CC[NH+](c2ccc(N)cc2NC(=O)c2ccc(I)cc2)CC1 ZINC000226259050 569177832 /nfs/dbraw/zinc/17/78/32/569177832.db2.gz QLHLUDNKSYRJRM-UHFFFAOYSA-N 1 2 435.309 4.362 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@@H+]1CCO[C@@H](c2nccnc2-c2ccccc2F)C1 ZINC000019693400 569228845 /nfs/dbraw/zinc/22/88/45/569228845.db2.gz JPXQDGCGWBOGIV-HSZRJFAPSA-N 1 2 443.526 4.470 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@H+]1CCO[C@@H](c2nccnc2-c2ccccc2F)C1 ZINC000019693400 569228846 /nfs/dbraw/zinc/22/88/46/569228846.db2.gz JPXQDGCGWBOGIV-HSZRJFAPSA-N 1 2 443.526 4.470 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc2ccccc2c1 ZINC000261366180 569315993 /nfs/dbraw/zinc/31/59/93/569315993.db2.gz XSSPIMBXOHOFCG-HSZRJFAPSA-O 1 2 429.525 4.315 40 0 IIABLO COc1cc2c(cc1OC)[C@H](C)N(C[N@@H+]1CCc3cc(OC)c(OC)cc3[C@@H]1C)CC2 ZINC000019323162 569318312 /nfs/dbraw/zinc/31/83/12/569318312.db2.gz UFVVWXKWWHPNHY-IRXDYDNUSA-N 1 2 426.557 4.217 40 0 biogenic IIABLO COc1cc2c(cc1OC)[C@H](C)N(C[N@H+]1CCc3cc(OC)c(OC)cc3[C@@H]1C)CC2 ZINC000019323162 569318314 /nfs/dbraw/zinc/31/83/14/569318314.db2.gz UFVVWXKWWHPNHY-IRXDYDNUSA-N 1 2 426.557 4.217 40 0 biogenic IIABLO COc1cccc(NC(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5ccccc5c4)no3)[N@H+](C)C2)c1 ZINC000030879537 291384028 /nfs/dbraw/zinc/38/40/28/291384028.db2.gz RUZASRZLKJRGLA-UNMCSNQZSA-N 1 2 443.507 4.465 40 0 biogenic,in-vitro IIABLO COc1cccc(NC(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5ccccc5c4)no3)[N@@H+](C)C2)c1 ZINC000030879537 291384030 /nfs/dbraw/zinc/38/40/30/291384030.db2.gz RUZASRZLKJRGLA-UNMCSNQZSA-N 1 2 443.507 4.465 40 0 biogenic,in-vitro IIABLO CC(=O)Nc1sc2c(c1[C@H](c1ccccn1)[NH+]1CCN(c3ccccn3)CC1)CCCC2 ZINC000001281001 132241258 /nfs/dbraw/zinc/24/12/58/132241258.db2.gz NYBJWJXITFBQIV-DEOSSOPVSA-N 1 2 447.608 4.287 40 0 IIABLO COc1ccc(-c2[nH+]c3n(c2NC(C)(C)C)CCN(C(=O)c2ccc4c(c2)OCO4)C3)cc1 ZINC000012116185 523233927 /nfs/dbraw/zinc/23/39/27/523233927.db2.gz LSUGBUBHWRCSQX-UHFFFAOYSA-N 1 2 448.523 4.154 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@H+](CC(=O)N4CCCCCC4)C3)c(=O)c2c1C ZINC000012184127 526888568 /nfs/dbraw/zinc/88/85/68/526888568.db2.gz SYUYGOJOPLZTIN-LJQANCHMSA-N 1 2 444.645 4.238 40 0 IIABLO Cc1sc2nc(C(C)C)n([C@@H]3CCC[N@@H+](CC(=O)N4CCCCCC4)C3)c(=O)c2c1C ZINC000012184127 526888574 /nfs/dbraw/zinc/88/85/74/526888574.db2.gz SYUYGOJOPLZTIN-LJQANCHMSA-N 1 2 444.645 4.238 40 0 IIABLO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)c(C)c2)cc1OC ZINC000001357370 555691713 /nfs/dbraw/zinc/69/17/13/555691713.db2.gz WKUOCSWEESMKJI-UHFFFAOYSA-N 1 2 449.536 4.180 40 0 IIABLO Fc1cccc(Cl)c1COc1ccc(Cl)cc1C(=S)NCC[NH+]1CCOCC1 ZINC000408576079 555926609 /nfs/dbraw/zinc/92/66/09/555926609.db2.gz POSAKTFUISIVOR-UHFFFAOYSA-N 1 2 443.371 4.309 40 0 IIABLO CCOC(=O)[C@@H]1CCC[N@@H+](c2ccc(NCc3cc4ccc(OCC)cc4[nH]c3=O)cc2)C1 ZINC000012088325 556401181 /nfs/dbraw/zinc/40/11/81/556401181.db2.gz ATNBAJLGNSHTFU-LJQANCHMSA-N 1 2 449.551 4.318 40 0 IIABLO CCOC(=O)[C@@H]1CCC[N@H+](c2ccc(NCc3cc4ccc(OCC)cc4[nH]c3=O)cc2)C1 ZINC000012088325 556401185 /nfs/dbraw/zinc/40/11/85/556401185.db2.gz ATNBAJLGNSHTFU-LJQANCHMSA-N 1 2 449.551 4.318 40 0 IIABLO COc1cc(OC)c([C@@H]2C[C@](C)([NH+]3CCCC3)Oc3cc4c(cc32)OCO4)c(OC)c1 ZINC000031430367 556523487 /nfs/dbraw/zinc/52/34/87/556523487.db2.gz OOROCWPUUPSFBN-MZNJEOGPSA-N 1 2 427.497 4.168 40 0 IIABLO O=S1(=O)C[C@H]2[C@@H](C1)[NH+]=C(SCc1ccc(Cl)cc1)N2Cc1ccc(Cl)cc1 ZINC000032508577 556540126 /nfs/dbraw/zinc/54/01/26/556540126.db2.gz IAXOBSXKMWRMQB-MSOLQXFVSA-N 1 2 441.405 4.264 40 0 IIABLO O=C(COc1ccc2ccccc2c1Br)NCc1ccccc1-n1cc[nH+]c1 ZINC000038752332 556615804 /nfs/dbraw/zinc/61/58/04/556615804.db2.gz XBJOCOLLXKSMOJ-UHFFFAOYSA-N 1 2 436.309 4.483 40 0 IIABLO O=C(C[N@@H+]1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccccc1OC(F)F ZINC000257275020 556714189 /nfs/dbraw/zinc/71/41/89/556714189.db2.gz NNPSBUDEPUKHJR-XUZZJYLKSA-N 1 2 446.494 4.067 40 0 IIABLO O=C(C[N@H+]1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccccc1OC(F)F ZINC000257275020 556714191 /nfs/dbraw/zinc/71/41/91/556714191.db2.gz NNPSBUDEPUKHJR-XUZZJYLKSA-N 1 2 446.494 4.067 40 0 IIABLO COc1cccc(-c2csc(N3CC[NH+](CC(=O)Nc4ccc(C)cc4C)CC3)n2)c1 ZINC000001349890 556780393 /nfs/dbraw/zinc/78/03/93/556780393.db2.gz HUZZUWNUXFKOHM-UHFFFAOYSA-N 1 2 436.581 4.196 40 0 IIABLO COc1ccc([C@H]2[NH2+][C@@H](c3cccnc3OC)Cc3cc(OC)c(OC)cc32)cc1OC ZINC000019561361 556802797 /nfs/dbraw/zinc/80/27/97/556802797.db2.gz DDASVOQXVVOZNE-NTKDMRAZSA-N 1 2 436.508 4.101 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)cc12 ZINC000006322215 556833120 /nfs/dbraw/zinc/83/31/20/556833120.db2.gz JYGXRNDOZAPSDU-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)cc12 ZINC000006322215 556833124 /nfs/dbraw/zinc/83/31/24/556833124.db2.gz JYGXRNDOZAPSDU-XDHUDOTRSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1nn(C)c2nc(C3CCN(C(=O)CCn4c[nH+]c5cc(C)c(C)cc54)CC3)ccc12 ZINC000019744606 556890968 /nfs/dbraw/zinc/89/09/68/556890968.db2.gz CYLKLKUNQMWBDC-UHFFFAOYSA-N 1 2 430.556 4.040 40 0 IIABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccccn2)nc2c1CCCN2CCc1ccccn1 ZINC000019752964 556896678 /nfs/dbraw/zinc/89/66/78/556896678.db2.gz HEKQPZIVERDPLT-XMMPIXPASA-N 1 2 428.584 4.298 40 0 IIABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccccn2)nc2c1CCCN2CCc1ccccn1 ZINC000019752964 556896680 /nfs/dbraw/zinc/89/66/80/556896680.db2.gz HEKQPZIVERDPLT-XMMPIXPASA-N 1 2 428.584 4.298 40 0 IIABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2cccc(OCc3ccccn3)c2)ncc1C(=O)N(C)C ZINC000019765579 556910193 /nfs/dbraw/zinc/91/01/93/556910193.db2.gz BARMGFFHELJGLE-XMMPIXPASA-N 1 2 445.567 4.188 40 0 IIABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2cccc(OCc3ccccn3)c2)ncc1C(=O)N(C)C ZINC000019765579 556910197 /nfs/dbraw/zinc/91/01/97/556910197.db2.gz BARMGFFHELJGLE-XMMPIXPASA-N 1 2 445.567 4.188 40 0 IIABLO CCN(CC)S(=O)(=O)N1CCC[C@@H](c2cc(Cc3cccc(Cl)c3)cc(C)[nH+]2)C1 ZINC000072353903 556928282 /nfs/dbraw/zinc/92/82/82/556928282.db2.gz CNWNQEYYPRNWMW-HXUWFJFHSA-N 1 2 436.021 4.400 40 0 IIABLO COc1ccc(CCC(=O)N2CCC[C@H](c3cncc(-n4cc[nH+]c4C(C)C)n3)C2)cc1 ZINC000072355375 556930224 /nfs/dbraw/zinc/93/02/24/556930224.db2.gz QMGQDJIJWAOUOK-FQEVSTJZSA-N 1 2 433.556 4.133 40 0 IIABLO Cc1cc(N2CC[C@H](c3cc(CCOc4ccc(C(F)(F)F)cc4)n[nH]3)C2)nc(C)[nH+]1 ZINC000072371423 556938668 /nfs/dbraw/zinc/93/86/68/556938668.db2.gz FHWMTYVRTSPPRF-INIZCTEOSA-N 1 2 431.462 4.451 40 0 IIABLO Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCC[N@@H+]2CC(=O)Nc2nccs2)n1 ZINC000072376872 556955791 /nfs/dbraw/zinc/95/57/91/556955791.db2.gz ZEPAYWDDSNBGFE-MRXNPFEDSA-N 1 2 428.949 4.001 40 0 IIABLO Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCC[N@H+]2CC(=O)Nc2nccs2)n1 ZINC000072376872 556955792 /nfs/dbraw/zinc/95/57/92/556955792.db2.gz ZEPAYWDDSNBGFE-MRXNPFEDSA-N 1 2 428.949 4.001 40 0 IIABLO CC(C)Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H]1c1cc(Nc2ccccn2)n[nH]1 ZINC000072382921 556958700 /nfs/dbraw/zinc/95/87/00/556958700.db2.gz GHTKHLFKIWQEHA-NRFANRHFSA-N 1 2 443.555 4.460 40 0 IIABLO Cc1ccc2cc(CNc3ccc(N4CCN(c5cccc[nH+]5)CC4)cc3)c(=O)[nH]c2c1 ZINC000072396127 556968797 /nfs/dbraw/zinc/96/87/97/556968797.db2.gz CDWRNXLVRXLHHA-UHFFFAOYSA-N 1 2 425.536 4.170 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)N2NC=NC2=[NH+]1 ZINC000409178249 556986874 /nfs/dbraw/zinc/98/68/74/556986874.db2.gz FVLOTWDZCJRDEZ-JOCHJYFZSA-N 1 2 436.487 4.281 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)N2NC=[NH+]C2=N1 ZINC000409178249 556986876 /nfs/dbraw/zinc/98/68/76/556986876.db2.gz FVLOTWDZCJRDEZ-JOCHJYFZSA-N 1 2 436.487 4.281 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000001224722 557120490 /nfs/dbraw/zinc/12/04/90/557120490.db2.gz VYAFFYLZRKSQRP-MWTRTKDXSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000001224722 557120493 /nfs/dbraw/zinc/12/04/93/557120493.db2.gz VYAFFYLZRKSQRP-MWTRTKDXSA-N 1 2 434.588 4.458 40 0 IIABLO CC[N@@H+]1CCn2c(-c3cccc(F)c3)cnc2C12CCN(C(=O)c1ccc(OC)cc1)CC2 ZINC000096144983 557174144 /nfs/dbraw/zinc/17/41/44/557174144.db2.gz FWFKABDIMPPPHM-UHFFFAOYSA-N 1 2 448.542 4.165 40 0 IIABLO CC[N@H+]1CCn2c(-c3cccc(F)c3)cnc2C12CCN(C(=O)c1ccc(OC)cc1)CC2 ZINC000096144983 557174146 /nfs/dbraw/zinc/17/41/46/557174146.db2.gz FWFKABDIMPPPHM-UHFFFAOYSA-N 1 2 448.542 4.165 40 0 IIABLO CCCC[C@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000057671212 557256976 /nfs/dbraw/zinc/25/69/76/557256976.db2.gz NMUQWNRGHXDJRC-HXUWFJFHSA-N 1 2 428.968 4.330 40 0 IIABLO Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c12 ZINC000019236428 557498399 /nfs/dbraw/zinc/49/83/99/557498399.db2.gz FHVXXGFYUHAFHM-DEOSSOPVSA-N 1 2 440.551 4.086 40 0 IIABLO Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c12 ZINC000019236428 557498401 /nfs/dbraw/zinc/49/84/01/557498401.db2.gz FHVXXGFYUHAFHM-DEOSSOPVSA-N 1 2 440.551 4.086 40 0 IIABLO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCOCC4)cc3)CCCCC2)cc1 ZINC000225558844 557742362 /nfs/dbraw/zinc/74/23/62/557742362.db2.gz PMWUUEXUBMFGNE-UHFFFAOYSA-N 1 2 438.568 4.247 40 0 IIABLO FC(F)(F)Oc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3ccccn3)n2)cc1 ZINC000015675584 560094954 /nfs/dbraw/zinc/09/49/54/560094954.db2.gz WKZQXJQHLMYPSU-SFHVURJKSA-N 1 2 442.401 4.053 40 0 biogenic,in-vitro IIABLO COCc1cc(C[N@@H+]2CCO[C@@H](c3cccc(Nc4cnccn4)n3)C2)ccc1OC(C)C ZINC000257240394 568683970 /nfs/dbraw/zinc/68/39/70/568683970.db2.gz HTFTZRIKHAQFEY-HSZRJFAPSA-N 1 2 449.555 4.122 40 0 IIABLO COCc1cc(C[N@H+]2CCO[C@@H](c3cccc(Nc4cnccn4)n3)C2)ccc1OC(C)C ZINC000257240394 568683972 /nfs/dbraw/zinc/68/39/72/568683972.db2.gz HTFTZRIKHAQFEY-HSZRJFAPSA-N 1 2 449.555 4.122 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@@H+]1CCO[C@H](c2cncc(-c3cccc(F)c3)n2)C1 ZINC000257242840 568684897 /nfs/dbraw/zinc/68/48/97/568684897.db2.gz IEKGKEPVIAUKOX-VWLOTQADSA-N 1 2 443.526 4.470 40 0 IIABLO CN(C)c1nc2ccccc2cc1C[N@H+]1CCO[C@H](c2cncc(-c3cccc(F)c3)n2)C1 ZINC000257242840 568684899 /nfs/dbraw/zinc/68/48/99/568684899.db2.gz IEKGKEPVIAUKOX-VWLOTQADSA-N 1 2 443.526 4.470 40 0 IIABLO CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(Cn3cccn3)cc2)n1 ZINC000257309156 568715224 /nfs/dbraw/zinc/71/52/24/568715224.db2.gz TZUMFQYIYRNQKN-JOCHJYFZSA-N 1 2 426.524 4.052 40 0 IIABLO COc1ccccc1[C@H]1CN(C(=O)c2cccc(OCc3c(C)noc3C)c2)CC[N@@H+]1C ZINC000257312787 568716793 /nfs/dbraw/zinc/71/67/93/568716793.db2.gz UPMDPTBAXOHOGQ-HSZRJFAPSA-N 1 2 435.524 4.008 40 0 IIABLO COc1ccccc1[C@H]1CN(C(=O)c2cccc(OCc3c(C)noc3C)c2)CC[N@H+]1C ZINC000257312787 568716795 /nfs/dbraw/zinc/71/67/95/568716795.db2.gz UPMDPTBAXOHOGQ-HSZRJFAPSA-N 1 2 435.524 4.008 40 0 IIABLO COc1c(C)cccc1C(=O)N1CCO[C@H](c2cc(Nc3nc(C)cc(C)n3)cc(C)[nH+]2)C1 ZINC000257329308 568723897 /nfs/dbraw/zinc/72/38/97/568723897.db2.gz XJHQFZHJQWFFBI-QFIPXVFZSA-N 1 2 447.539 4.071 40 0 IIABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3cccc(Nc4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329660 568724187 /nfs/dbraw/zinc/72/41/87/568724187.db2.gz XKXDEVBFHBYKJM-HXUWFJFHSA-N 1 2 438.532 4.364 40 0 IIABLO CCn1cc(C[N@H+]2CCO[C@@H](c3cccc(Nc4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329660 568724189 /nfs/dbraw/zinc/72/41/89/568724189.db2.gz XKXDEVBFHBYKJM-HXUWFJFHSA-N 1 2 438.532 4.364 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OC)c(O)c1 ZINC000261363231 568733262 /nfs/dbraw/zinc/73/32/62/568733262.db2.gz QCSLNVCNIKSOII-FQEVSTJZSA-O 1 2 425.534 4.106 40 0 IIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc2ccccc21 ZINC000261364859 568733516 /nfs/dbraw/zinc/73/35/16/568733516.db2.gz OFNFRXSYVZKYRJ-HSZRJFAPSA-O 1 2 429.525 4.315 40 0 IIABLO c1ccc(C[NH+]2[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)OC[C@@H]32)cc1 ZINC000044962932 568755196 /nfs/dbraw/zinc/75/51/96/568755196.db2.gz FUFUWIXEZSOGPO-NVWBJHIXSA-N 1 2 429.516 4.468 40 0 in-vitro IIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500515 569208630 /nfs/dbraw/zinc/20/86/30/569208630.db2.gz SRZFVTQQAKCMTI-CTNGQTDRSA-N 1 2 438.576 4.123 40 0 IIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500515 569208632 /nfs/dbraw/zinc/20/86/32/569208632.db2.gz SRZFVTQQAKCMTI-CTNGQTDRSA-N 1 2 438.576 4.123 40 0 IIABLO Cn1cc(C[N@@H+]2CCO[C@H](c3ccc(-c4ccc(C(N)=O)cc4)cn3)C2)c2cc(F)ccc21 ZINC000019693641 569229046 /nfs/dbraw/zinc/22/90/46/569229046.db2.gz DLEDKWCZNOPWBA-VWLOTQADSA-N 1 2 444.510 4.052 40 0 IIABLO Cn1cc(C[N@H+]2CCO[C@H](c3ccc(-c4ccc(C(N)=O)cc4)cn3)C2)c2cc(F)ccc21 ZINC000019693641 569229047 /nfs/dbraw/zinc/22/90/47/569229047.db2.gz DLEDKWCZNOPWBA-VWLOTQADSA-N 1 2 444.510 4.052 40 0 IIABLO CC1(C)Cc2cc(C[N@@H+]3CCO[C@H](c4ccc(-c5cccc(C(N)=O)c5)cn4)C3)ccc2O1 ZINC000019693679 569229079 /nfs/dbraw/zinc/22/90/79/569229079.db2.gz YTANLNZNQDEQSY-VWLOTQADSA-N 1 2 443.547 4.135 40 0 IIABLO CC1(C)Cc2cc(C[N@H+]3CCO[C@H](c4ccc(-c5cccc(C(N)=O)c5)cn4)C3)ccc2O1 ZINC000019693679 569229080 /nfs/dbraw/zinc/22/90/80/569229080.db2.gz YTANLNZNQDEQSY-VWLOTQADSA-N 1 2 443.547 4.135 40 0 IIABLO CC(C)Oc1ccccc1C[N@@H+]1CCO[C@@H](c2c3cccnc3sc2C(=O)N(C)C)C1 ZINC000019703157 569232715 /nfs/dbraw/zinc/23/27/15/569232715.db2.gz RGHWLZULBMWNBJ-HXUWFJFHSA-N 1 2 439.581 4.359 40 0 IIABLO CC(C)Oc1ccccc1C[N@H+]1CCO[C@@H](c2c3cccnc3sc2C(=O)N(C)C)C1 ZINC000019703157 569232717 /nfs/dbraw/zinc/23/27/17/569232717.db2.gz RGHWLZULBMWNBJ-HXUWFJFHSA-N 1 2 439.581 4.359 40 0 IIABLO CC(C)[C@H](CO)Nc1nc(NCc2cccc(Br)c2)cc(-c2ccccc2)[nH+]1 ZINC000329007193 569583347 /nfs/dbraw/zinc/58/33/47/569583347.db2.gz LINICIRTSVEPIU-FQEVSTJZSA-N 1 2 441.373 4.947 40 0 IIABLO O=C(Cc1ccccc1)NC1CC[NH+](CC(=O)Nc2ccccc2Oc2ccccc2)CC1 ZINC000012644333 527280762 /nfs/dbraw/zinc/28/07/62/527280762.db2.gz YGXDKWVWKJJVQX-UHFFFAOYSA-N 1 2 443.547 4.241 40 0 IIABLO COc1ccc(S(=O)(=O)N2CCC[C@@H](c3[nH+]c(C)n4c(C)c(C)sc34)C2)cc1C ZINC000012087571 556400628 /nfs/dbraw/zinc/40/06/28/556400628.db2.gz OKHPJVDNKLBZPG-QGZVFWFLSA-N 1 2 433.599 4.206 40 0 IIABLO COc1cc(OC)c([C@H]2C[C@](C)([NH+]3CCCC3)Oc3cc4c(cc32)OCO4)c(OC)c1 ZINC000031430370 556523502 /nfs/dbraw/zinc/52/35/02/556523502.db2.gz OOROCWPUUPSFBN-BXKMTCNYSA-N 1 2 427.497 4.168 40 0 IIABLO CC(C)c1ccc(OCC(=O)NCc2ccccc2-n2cc[nH+]c2)c(Br)c1 ZINC000044900867 556677358 /nfs/dbraw/zinc/67/73/58/556677358.db2.gz UBJPVMRUQRVDGT-UHFFFAOYSA-N 1 2 428.330 4.453 40 0 IIABLO Cn1nc([C@H]2C[N@H+](Cc3ccc4ncccc4c3)CCO2)cc1CCOc1ccc(F)cc1 ZINC000257204426 556701581 /nfs/dbraw/zinc/70/15/81/556701581.db2.gz AUONFSWHWSNJLM-AREMUKBSSA-N 1 2 446.526 4.302 40 0 IIABLO Cn1nc([C@H]2C[N@@H+](Cc3ccc4ncccc4c3)CCO2)cc1CCOc1ccc(F)cc1 ZINC000257204426 556701582 /nfs/dbraw/zinc/70/15/82/556701582.db2.gz AUONFSWHWSNJLM-AREMUKBSSA-N 1 2 446.526 4.302 40 0 IIABLO COc1ccc(OCCc2cc([C@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)n[nH]2)cc1 ZINC000257250549 556711671 /nfs/dbraw/zinc/71/16/71/556711671.db2.gz JMYYPFZJTBMHSN-AREMUKBSSA-N 1 2 444.535 4.162 40 0 IIABLO COc1ccc(OCCc2cc([C@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)n[nH]2)cc1 ZINC000257250549 556711675 /nfs/dbraw/zinc/71/16/75/556711675.db2.gz JMYYPFZJTBMHSN-AREMUKBSSA-N 1 2 444.535 4.162 40 0 IIABLO COc1ccc(OCCc2cc([C@@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)n[nH]2)cc1 ZINC000257250550 556711752 /nfs/dbraw/zinc/71/17/52/556711752.db2.gz JMYYPFZJTBMHSN-SANMLTNESA-N 1 2 444.535 4.162 40 0 IIABLO COc1ccc(OCCc2cc([C@@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)n[nH]2)cc1 ZINC000257250550 556711754 /nfs/dbraw/zinc/71/17/54/556711754.db2.gz JMYYPFZJTBMHSN-SANMLTNESA-N 1 2 444.535 4.162 40 0 IIABLO COCCOc1ccc([C@H]2[NH2+][C@@H](c3ccc(C)cn3)Cc3cc(OC)c(OC)cc32)cc1 ZINC000019216084 556711945 /nfs/dbraw/zinc/71/19/45/556711945.db2.gz SKJGBPGOBGJIJT-ZEQKJWHPSA-N 1 2 434.536 4.409 40 0 IIABLO COc1cc(C[N@@H+]2CCCC[C@@H]2c2[nH]ncc2-c2onc(C)c2C)cc(OC)c1OC ZINC000019557917 556799771 /nfs/dbraw/zinc/79/97/71/556799771.db2.gz NSAJTMRGJLUTOE-GOSISDBHSA-N 1 2 426.517 4.435 40 0 IIABLO COc1cc(C[N@H+]2CCCC[C@@H]2c2[nH]ncc2-c2onc(C)c2C)cc(OC)c1OC ZINC000019557917 556799773 /nfs/dbraw/zinc/79/97/73/556799773.db2.gz NSAJTMRGJLUTOE-GOSISDBHSA-N 1 2 426.517 4.435 40 0 IIABLO Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1C ZINC000006321408 556833021 /nfs/dbraw/zinc/83/30/21/556833021.db2.gz QBBKZZNRMBJEPX-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1C ZINC000006321408 556833023 /nfs/dbraw/zinc/83/30/23/556833023.db2.gz QBBKZZNRMBJEPX-BXKMTCNYSA-N 1 2 442.567 4.001 40 0 IIABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCC[C@@H]1c1ncc(C(=O)NCc2ccccc2)c(C)n1 ZINC000019755205 556898586 /nfs/dbraw/zinc/89/85/86/556898586.db2.gz CFXXZUNMRGKYLO-XMMPIXPASA-N 1 2 446.599 4.446 40 0 IIABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCC[C@@H]1c1ncc(C(=O)NCc2ccccc2)c(C)n1 ZINC000019755205 556898590 /nfs/dbraw/zinc/89/85/90/556898590.db2.gz CFXXZUNMRGKYLO-XMMPIXPASA-N 1 2 446.599 4.446 40 0 IIABLO CCNc1nc(C)c(C(=O)N2CCC(Cc3cc(N4CCCCC4)nc(C)[nH+]3)CC2)s1 ZINC000019758411 556902147 /nfs/dbraw/zinc/90/21/47/556902147.db2.gz CYYAFKISWFFACI-UHFFFAOYSA-N 1 2 442.633 4.067 40 0 IIABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2cccnc2N(C)C)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019765004 556909737 /nfs/dbraw/zinc/90/97/37/556909737.db2.gz PGKBLYHXBBVHLU-JOCHJYFZSA-N 1 2 448.546 4.365 40 0 IIABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2cccnc2N(C)C)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019765004 556909740 /nfs/dbraw/zinc/90/97/40/556909740.db2.gz PGKBLYHXBBVHLU-JOCHJYFZSA-N 1 2 448.546 4.365 40 0 IIABLO Cc1ccc2oc(=O)n(CC(=O)N3CCC[C@H]3c3ccc(Nc4[nH+]cccc4C)cn3)c2c1 ZINC000072353111 556925332 /nfs/dbraw/zinc/92/53/32/556925332.db2.gz SXCOXQUPJBBELH-FQEVSTJZSA-N 1 2 443.507 4.109 40 0 IIABLO O=C(C[NH+]1CCC(c2cncc(-c3cccc(C(F)(F)F)c3)n2)CC1)Nc1nccs1 ZINC000072359422 556932509 /nfs/dbraw/zinc/93/25/09/556932509.db2.gz LLYLVOGELRPAFE-UHFFFAOYSA-N 1 2 447.486 4.437 40 0 IIABLO CC(=O)N1CCCCC[C@H]1Cc1c2ccccc2sc1C(=O)N1CC[NH+](C(C)C)CC1 ZINC000072370787 556936435 /nfs/dbraw/zinc/93/64/35/556936435.db2.gz QJPFOVZZVDBRKJ-FQEVSTJZSA-N 1 2 441.641 4.401 40 0 IIABLO Cc1ccccc1C[N@H+](C)Cc1nc(C)c2c(n1)N(CCOc1ccccc1C)C(=O)CC2 ZINC000072371041 556936964 /nfs/dbraw/zinc/93/69/64/556936964.db2.gz KARDIZGFTTUEOM-UHFFFAOYSA-N 1 2 444.579 4.392 40 0 IIABLO Cc1ccccc1C[N@@H+](C)Cc1nc(C)c2c(n1)N(CCOc1ccccc1C)C(=O)CC2 ZINC000072371041 556936968 /nfs/dbraw/zinc/93/69/68/556936968.db2.gz KARDIZGFTTUEOM-UHFFFAOYSA-N 1 2 444.579 4.392 40 0 IIABLO Cc1ccc(OCC[N@@H+](C)Cc2nc(C)c3c(n2)N(CCc2ccccc2)C(=O)CC3)cc1 ZINC000072371012 556937019 /nfs/dbraw/zinc/93/70/19/556937019.db2.gz YDPDUWGLXDZBKH-UHFFFAOYSA-N 1 2 444.579 4.126 40 0 IIABLO Cc1ccc(OCC[N@H+](C)Cc2nc(C)c3c(n2)N(CCc2ccccc2)C(=O)CC3)cc1 ZINC000072371012 556937021 /nfs/dbraw/zinc/93/70/21/556937021.db2.gz YDPDUWGLXDZBKH-UHFFFAOYSA-N 1 2 444.579 4.126 40 0 IIABLO Cc1nonc1NC(=O)C[NH+]1CCC(c2cc(Cc3ccc(Cl)cc3)cc(C)n2)CC1 ZINC000072374081 556947070 /nfs/dbraw/zinc/94/70/70/556947070.db2.gz SJAFOECOELERGD-UHFFFAOYSA-N 1 2 439.947 4.144 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3CCC[N@H+](CC(=O)Nc4ccc(F)cc4)C3)n2)s1 ZINC000072375950 556953691 /nfs/dbraw/zinc/95/36/91/556953691.db2.gz SZUWLSXWPLMYRU-HNNXBMFYSA-N 1 2 440.548 4.196 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3CCC[N@@H+](CC(=O)Nc4ccc(F)cc4)C3)n2)s1 ZINC000072375950 556953693 /nfs/dbraw/zinc/95/36/93/556953693.db2.gz SZUWLSXWPLMYRU-HNNXBMFYSA-N 1 2 440.548 4.196 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2cn(C(C)=O)c3ccccc23)CCO1 ZINC000072383124 556958653 /nfs/dbraw/zinc/95/86/53/556958653.db2.gz MSVCYDIVVSOHRL-NRFANRHFSA-N 1 2 447.560 4.449 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2cn(C(C)=O)c3ccccc23)CCO1 ZINC000072383124 556958655 /nfs/dbraw/zinc/95/86/55/556958655.db2.gz MSVCYDIVVSOHRL-NRFANRHFSA-N 1 2 447.560 4.449 40 0 IIABLO CCc1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)C[C@H](C)n2cc[nH+]c2)C1 ZINC000072390273 556960677 /nfs/dbraw/zinc/96/06/77/556960677.db2.gz CXBFHAXBEYZYHL-UONOGXRCSA-N 1 2 435.450 4.358 40 0 IIABLO CCOC(=O)[C@@H]1CCC[N@@H+](c2ccc(NCc3cc4cc(OCC)ccc4[nH]c3=O)cc2)C1 ZINC000072396172 556968963 /nfs/dbraw/zinc/96/89/63/556968963.db2.gz HEJJEOLGIVJXAB-GOSISDBHSA-N 1 2 449.551 4.318 40 0 IIABLO CCOC(=O)[C@@H]1CCC[N@H+](c2ccc(NCc3cc4cc(OCC)ccc4[nH]c3=O)cc2)C1 ZINC000072396172 556968965 /nfs/dbraw/zinc/96/89/65/556968965.db2.gz HEJJEOLGIVJXAB-GOSISDBHSA-N 1 2 449.551 4.318 40 0 IIABLO CCCC[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000057615716 557255408 /nfs/dbraw/zinc/25/54/08/557255408.db2.gz PDVHUERSUZYZMT-NRFANRHFSA-N 1 2 447.612 4.385 40 0 IIABLO CC(C)(C)OC(=O)N1CCN(c2[nH+]cccc2[C@@H]2CCCN2C(=O)c2ccccc2)CC1 ZINC000072216469 557342984 /nfs/dbraw/zinc/34/29/84/557342984.db2.gz QRYJWBLTSBUZGQ-NRFANRHFSA-N 1 2 436.556 4.116 40 0 IIABLO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000026417038 557468389 /nfs/dbraw/zinc/46/83/89/557468389.db2.gz DVYRODYWXRCMTH-UHFFFAOYSA-N 1 2 434.483 4.365 40 0 IIABLO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000118918756 557493403 /nfs/dbraw/zinc/49/34/03/557493403.db2.gz SOVVOZGIBCKCDI-LCJUBJIZSA-N 1 2 431.617 4.232 40 0 IIABLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc2c(Cl)cccc12 ZINC000019630924 557506858 /nfs/dbraw/zinc/50/68/58/557506858.db2.gz AGICBKPFCIXAHP-UHFFFAOYSA-N 1 2 439.968 4.452 40 0 IIABLO COCc1ccc(OC)c(C[N@@H+]2CCO[C@@H](c3cccc(Nc4cccc(C)n4)n3)C2)c1 ZINC000257249285 568688115 /nfs/dbraw/zinc/68/81/15/568688115.db2.gz JHOCMDFKLLGBJF-HSZRJFAPSA-N 1 2 434.540 4.257 40 0 IIABLO COCc1ccc(OC)c(C[N@H+]2CCO[C@@H](c3cccc(Nc4cccc(C)n4)n3)C2)c1 ZINC000257249285 568688116 /nfs/dbraw/zinc/68/81/16/568688116.db2.gz JHOCMDFKLLGBJF-HSZRJFAPSA-N 1 2 434.540 4.257 40 0 IIABLO Cc1cc(N2CCO[C@@H](c3cc(CCOc4cccc(C(F)(F)F)c4)[nH]n3)C2)nc(C)[nH+]1 ZINC000257251217 568689225 /nfs/dbraw/zinc/68/92/25/568689225.db2.gz JPWUWBULCVUYEB-HXUWFJFHSA-N 1 2 447.461 4.035 40 0 IIABLO O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@H](Cc2cccc3[nH+]ccn32)CC1 ZINC000257271175 568698254 /nfs/dbraw/zinc/69/82/54/568698254.db2.gz MXDPCHWLMULFGR-IBGZPJMESA-N 1 2 427.508 4.402 40 0 IIABLO COc1ccccc1C[N@@H+]1CCC[C@H]1c1cc2nc(C)c(CCC(=O)NC(C)C)c(C)n2n1 ZINC000257290386 568706679 /nfs/dbraw/zinc/70/66/79/568706679.db2.gz QCTVHGAHRGSFCC-QHCPKHFHSA-N 1 2 449.599 4.149 40 0 IIABLO COc1ccccc1C[N@H+]1CCC[C@H]1c1cc2nc(C)c(CCC(=O)NC(C)C)c(C)n2n1 ZINC000257290386 568706682 /nfs/dbraw/zinc/70/66/82/568706682.db2.gz QCTVHGAHRGSFCC-QHCPKHFHSA-N 1 2 449.599 4.149 40 0 IIABLO Cc1ccc(F)c(NC(=O)C[NH+]2CCC(c3cncc(Nc4ccc(F)cn4)n3)CC2)c1 ZINC000257295251 568709017 /nfs/dbraw/zinc/70/90/17/568709017.db2.gz QXOXVRITSHZQKT-UHFFFAOYSA-N 1 2 438.482 4.020 40 0 IIABLO Cc1ccc(C(C)(C)C(=O)N2CCO[C@H](c3cc(Nc4nncs4)cc(C)[nH+]3)C2)cc1 ZINC000257303456 568712617 /nfs/dbraw/zinc/71/26/17/568712617.db2.gz SHIFUMRNFMYGGT-FQEVSTJZSA-N 1 2 437.569 4.171 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3C[N@H+](Cc4cccc5ncccc45)CCO3)n2)s1 ZINC000257311556 568715886 /nfs/dbraw/zinc/71/58/86/568715886.db2.gz UKAIRWXAEDIEEY-FQEVSTJZSA-N 1 2 432.553 4.361 40 0 IIABLO CCc1nnc(Nc2cccc([C@@H]3C[N@@H+](Cc4cccc5ncccc45)CCO3)n2)s1 ZINC000257311556 568715889 /nfs/dbraw/zinc/71/58/89/568715889.db2.gz UKAIRWXAEDIEEY-FQEVSTJZSA-N 1 2 432.553 4.361 40 0 IIABLO COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccccc3Cn3cc[nH+]c3)n2)cc1 ZINC000257324906 568722122 /nfs/dbraw/zinc/72/21/22/568722122.db2.gz WQRYJMXGGQOERL-DEOSSOPVSA-N 1 2 439.519 4.374 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(F)cc1 ZINC000261364154 568733487 /nfs/dbraw/zinc/73/34/87/568733487.db2.gz JNTNHOCHMXLWEX-QFIPXVFZSA-O 1 2 439.536 4.472 40 0 IIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(F)c1 ZINC000261365344 568733501 /nfs/dbraw/zinc/73/35/01/568733501.db2.gz RNIYYPUDSGRFBR-JOCHJYFZSA-O 1 2 439.536 4.472 40 0 IIABLO CC(C)n1cc(C[N@@H+]2C[C@H]3c4cc(-c5ccc(F)cc5)ccc4S(=O)(=O)[C@@H]3C2)cn1 ZINC000306133131 568767709 /nfs/dbraw/zinc/76/77/09/568767709.db2.gz MCTTWNPNSZYBPD-JTHBVZDNSA-N 1 2 425.529 4.025 40 0 IIABLO CC(C)n1cc(C[N@H+]2C[C@H]3c4cc(-c5ccc(F)cc5)ccc4S(=O)(=O)[C@@H]3C2)cn1 ZINC000306133131 568767711 /nfs/dbraw/zinc/76/77/11/568767711.db2.gz MCTTWNPNSZYBPD-JTHBVZDNSA-N 1 2 425.529 4.025 40 0 IIABLO C[C@@H](CO)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000328974815 568808252 /nfs/dbraw/zinc/80/82/52/568808252.db2.gz FGTCTXPIZXGGJT-LBPRGKRZSA-N 1 2 438.837 4.076 40 0 IIABLO Cn1cc(C[N@@H+]2CCO[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c2cc(F)ccc21 ZINC000019693642 569229159 /nfs/dbraw/zinc/22/91/59/569229159.db2.gz NAVATDWFQUVRGM-RUZDIDTESA-N 1 2 444.510 4.052 40 0 IIABLO Cn1cc(C[N@H+]2CCO[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)c2cc(F)ccc21 ZINC000019693642 569229161 /nfs/dbraw/zinc/22/91/61/569229161.db2.gz NAVATDWFQUVRGM-RUZDIDTESA-N 1 2 444.510 4.052 40 0 IIABLO O=C(COc1nc(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c21)N1CCCC1 ZINC000028616782 569414774 /nfs/dbraw/zinc/41/47/74/569414774.db2.gz RZVCNXVRYCBTNS-UHFFFAOYSA-N 1 2 442.610 4.407 40 0 IIABLO CNc1nc(Nc2ccc(N3CCOCC3)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329005352 569583462 /nfs/dbraw/zinc/58/34/62/569583462.db2.gz KYBZDRAYIDLSPT-UHFFFAOYSA-N 1 2 445.445 4.664 40 0 IIABLO CCOC(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000012877251 521493971 /nfs/dbraw/zinc/49/39/71/521493971.db2.gz YGGSFSMLOATNMO-UHFFFAOYSA-N 1 2 428.916 4.050 40 0 IIABLO Cc1[nH+]cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1-c1nc(-c2cccs2)cs1 ZINC000035682735 527298158 /nfs/dbraw/zinc/29/81/58/527298158.db2.gz JVKAZBMTGQGAQL-HNNXBMFYSA-N 1 2 449.561 4.357 40 0 IIABLO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](c2[nH+]c(C)n3c(C)c(C)sc23)C1 ZINC000012087574 556400969 /nfs/dbraw/zinc/40/09/69/556400969.db2.gz MICQHQVHSUVPDG-HNNXBMFYSA-N 1 2 437.562 4.037 40 0 IIABLO COc1cc(OC)c([C@@H]2C[C@@](C)([NH+]3CCCC3)Oc3cc4c(cc32)OCO4)c(OC)c1 ZINC000031430362 556523578 /nfs/dbraw/zinc/52/35/78/556523578.db2.gz OOROCWPUUPSFBN-OSPHWJPCSA-N 1 2 427.497 4.168 40 0 IIABLO CC(=O)Nc1ccc(Oc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4ccc(=O)[nH]c4)C3)c2)cc1 ZINC000019570252 556810408 /nfs/dbraw/zinc/81/04/08/556810408.db2.gz RFHCKPNRAOTYEZ-LJQANCHMSA-N 1 2 446.507 4.261 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2c(C)nn(C(C)C)c2C)CCO1 ZINC000019697629 556854970 /nfs/dbraw/zinc/85/49/70/556854970.db2.gz XFLUNXNWXSPFAN-LJQANCHMSA-N 1 2 426.586 4.229 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2c(C)nn(C(C)C)c2C)CCO1 ZINC000019697629 556854973 /nfs/dbraw/zinc/85/49/73/556854973.db2.gz XFLUNXNWXSPFAN-LJQANCHMSA-N 1 2 426.586 4.229 40 0 IIABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCCN3Cc3c(C)[nH+]c4cc(C)ccn43)nc21 ZINC000019741227 556882789 /nfs/dbraw/zinc/88/27/89/556882789.db2.gz QWEVGOMIOFILKZ-NRFANRHFSA-N 1 2 446.599 4.466 40 0 IIABLO CC(=O)Nc1ccc(C[N@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)cc1 ZINC000019741821 556884930 /nfs/dbraw/zinc/88/49/30/556884930.db2.gz BYIUHVKHVZFARR-QHCPKHFHSA-N 1 2 449.599 4.406 40 0 IIABLO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)cc1 ZINC000019741821 556884933 /nfs/dbraw/zinc/88/49/33/556884933.db2.gz BYIUHVKHVZFARR-QHCPKHFHSA-N 1 2 449.599 4.406 40 0 IIABLO CCn1nc(C)c(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)NCc3ccccc3)c(C)n2)c1C ZINC000019764287 556908796 /nfs/dbraw/zinc/90/87/96/556908796.db2.gz LXYMZAVIFDFJHA-XMMPIXPASA-N 1 2 446.599 4.275 40 0 IIABLO CCn1nc(C)c(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)NCc3ccccc3)c(C)n2)c1C ZINC000019764287 556908800 /nfs/dbraw/zinc/90/88/00/556908800.db2.gz LXYMZAVIFDFJHA-XMMPIXPASA-N 1 2 446.599 4.275 40 0 IIABLO Cc1ncc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)s1 ZINC000019764981 556909721 /nfs/dbraw/zinc/90/97/21/556909721.db2.gz XTDNEGKOHWEVRV-OAQYLSRUSA-N 1 2 439.560 4.346 40 0 IIABLO Cc1ncc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)s1 ZINC000019764981 556909725 /nfs/dbraw/zinc/90/97/25/556909725.db2.gz XTDNEGKOHWEVRV-OAQYLSRUSA-N 1 2 439.560 4.346 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2cccc(OCc3ccccn3)c2)ncc1C(=O)N(C)C ZINC000019765578 556910363 /nfs/dbraw/zinc/91/03/63/556910363.db2.gz BARMGFFHELJGLE-DEOSSOPVSA-N 1 2 445.567 4.188 40 0 IIABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2cccc(OCc3ccccn3)c2)ncc1C(=O)N(C)C ZINC000019765578 556910366 /nfs/dbraw/zinc/91/03/66/556910366.db2.gz BARMGFFHELJGLE-DEOSSOPVSA-N 1 2 445.567 4.188 40 0 IIABLO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cccc(Oc4ccccc4)c2)C3)C[C@@H](C)O1 ZINC000072347277 556918354 /nfs/dbraw/zinc/91/83/54/556918354.db2.gz JMTHLIRYLROPIE-RTBURBONSA-N 1 2 446.551 4.146 40 0 IIABLO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cccc(Oc4ccccc4)c2)C3)C[C@@H](C)O1 ZINC000072347277 556918355 /nfs/dbraw/zinc/91/83/55/556918355.db2.gz JMTHLIRYLROPIE-RTBURBONSA-N 1 2 446.551 4.146 40 0 IIABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CCCN(S(=O)(=O)CCc3ccccc3)C2)nc1 ZINC000072353489 556927051 /nfs/dbraw/zinc/92/70/51/556927051.db2.gz HQESZYPSKOEBSC-NRFANRHFSA-N 1 2 436.581 4.281 40 0 IIABLO Cc1cccc(Nc2ccc([C@@H]3CCCN(C(=O)CCc4nnc(C(C)C)o4)C3)nc2)[nH+]1 ZINC000072353498 556927179 /nfs/dbraw/zinc/92/71/79/556927179.db2.gz XKZMIEYDEWWZOY-GOSISDBHSA-N 1 2 434.544 4.374 40 0 IIABLO COc1cccc(OC)c1C(=O)N1CCC[C@H](c2cc(-c3ccc(N)[nH+]c3)cc(C)n2)C1 ZINC000072353616 556927374 /nfs/dbraw/zinc/92/73/74/556927374.db2.gz QTWLIAIMHDMUSW-SFHVURJKSA-N 1 2 432.524 4.071 40 0 IIABLO COc1ccccc1Cc1cc(C)nc([C@H]2CCC[N@H+](CC(=O)Nc3cc(C)on3)C2)c1 ZINC000072353917 556928229 /nfs/dbraw/zinc/92/82/29/556928229.db2.gz WBBQUTODNOKKIS-NRFANRHFSA-N 1 2 434.540 4.104 40 0 IIABLO COc1ccccc1Cc1cc(C)nc([C@H]2CCC[N@@H+](CC(=O)Nc3cc(C)on3)C2)c1 ZINC000072353917 556928233 /nfs/dbraw/zinc/92/82/33/556928233.db2.gz WBBQUTODNOKKIS-NRFANRHFSA-N 1 2 434.540 4.104 40 0 IIABLO Cc1cccc(Nc2cncc([C@H]3CCC[N@H+]3CC(=O)N(Cc3ccccc3)C(C)C)n2)n1 ZINC000072376348 556954425 /nfs/dbraw/zinc/95/44/25/556954425.db2.gz SQMISDQRLAJUHX-HSZRJFAPSA-N 1 2 444.583 4.498 40 0 IIABLO Cc1cccc(Nc2cncc([C@H]3CCC[N@@H+]3CC(=O)N(Cc3ccccc3)C(C)C)n2)n1 ZINC000072376348 556954429 /nfs/dbraw/zinc/95/44/29/556954429.db2.gz SQMISDQRLAJUHX-HSZRJFAPSA-N 1 2 444.583 4.498 40 0 IIABLO Cc1cccc(Nc2cncc([C@@H]3CCC[N@H+]3CC(=O)N(Cc3ccccc3)C(C)C)n2)n1 ZINC000072376347 556954452 /nfs/dbraw/zinc/95/44/52/556954452.db2.gz SQMISDQRLAJUHX-QHCPKHFHSA-N 1 2 444.583 4.498 40 0 IIABLO Cc1cccc(Nc2cncc([C@@H]3CCC[N@@H+]3CC(=O)N(Cc3ccccc3)C(C)C)n2)n1 ZINC000072376347 556954455 /nfs/dbraw/zinc/95/44/55/556954455.db2.gz SQMISDQRLAJUHX-QHCPKHFHSA-N 1 2 444.583 4.498 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2cn(C)c3cc(F)ccc23)CCO1 ZINC000072383128 556958624 /nfs/dbraw/zinc/95/86/24/556958624.db2.gz WVQUVKXPWATSLO-FQEVSTJZSA-N 1 2 437.540 4.465 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2cn(C)c3cc(F)ccc23)CCO1 ZINC000072383128 556958627 /nfs/dbraw/zinc/95/86/27/556958627.db2.gz WVQUVKXPWATSLO-FQEVSTJZSA-N 1 2 437.540 4.465 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2cn(C(C)=O)c3ccccc23)CCO1 ZINC000072383125 556958706 /nfs/dbraw/zinc/95/87/06/556958706.db2.gz MSVCYDIVVSOHRL-OAQYLSRUSA-N 1 2 447.560 4.449 40 0 IIABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2cn(C(C)=O)c3ccccc23)CCO1 ZINC000072383125 556958708 /nfs/dbraw/zinc/95/87/08/556958708.db2.gz MSVCYDIVVSOHRL-OAQYLSRUSA-N 1 2 447.560 4.449 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3cccc(C)c3)cc2)N2NC=NC2=[NH+]1 ZINC000409173840 556984771 /nfs/dbraw/zinc/98/47/71/556984771.db2.gz NXBXKTCEQOYMAI-HSZRJFAPSA-N 1 2 432.524 4.451 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3cccc(C)c3)cc2)N2NC=[NH+]C2=N1 ZINC000409173840 556984774 /nfs/dbraw/zinc/98/47/74/556984774.db2.gz NXBXKTCEQOYMAI-HSZRJFAPSA-N 1 2 432.524 4.451 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3C)cc2)N2NC=NC2=[NH+]1 ZINC000409180355 556988891 /nfs/dbraw/zinc/98/88/91/556988891.db2.gz WPMMKCCXTRQPBZ-QHCPKHFHSA-N 1 2 432.524 4.451 40 0 IIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3C)cc2)N2NC=[NH+]C2=N1 ZINC000409180355 556988893 /nfs/dbraw/zinc/98/88/93/556988893.db2.gz WPMMKCCXTRQPBZ-QHCPKHFHSA-N 1 2 432.524 4.451 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006300694 557130252 /nfs/dbraw/zinc/13/02/52/557130252.db2.gz ZPNKZRTWKGAWLY-HJPURHCSSA-N 1 2 434.588 4.458 40 0 IIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006300694 557130255 /nfs/dbraw/zinc/13/02/55/557130255.db2.gz ZPNKZRTWKGAWLY-HJPURHCSSA-N 1 2 434.588 4.458 40 0 IIABLO COc1ccc(S[C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000216244274 557141019 /nfs/dbraw/zinc/14/10/19/557141019.db2.gz MCESNMHXGBUMHU-QPGLYAHGSA-N 1 2 426.582 4.042 40 0 IIABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccccc3)o2)N1CCC[NH+]1CCOCC1 ZINC000223199392 557445199 /nfs/dbraw/zinc/44/51/99/557445199.db2.gz GHGIWSLDESQZOR-BJKOFHAPSA-N 1 2 448.592 4.036 40 0 IIABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C(C)(C)C)cc3n2)cc1 ZINC000017102722 557491482 /nfs/dbraw/zinc/49/14/82/557491482.db2.gz TUWOVASVVDLGPI-UHFFFAOYSA-N 1 2 438.601 4.434 40 0 IIABLO Cc1ccc2[nH]c([C@H]3CCCN(C(=O)C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)C3)c(-c3cccnc3)c2c1 ZINC000019220253 557497760 /nfs/dbraw/zinc/49/77/60/557497760.db2.gz QBMLGKPBXARUED-VWPQPMDRSA-N 1 2 446.595 4.354 40 0 IIABLO Cc1ccc2[nH]c([C@H]3CCCN(C(=O)C[N@H+]4C[C@@H](C)O[C@@H](C)C4)C3)c(-c3cccnc3)c2c1 ZINC000019220253 557497764 /nfs/dbraw/zinc/49/77/64/557497764.db2.gz QBMLGKPBXARUED-VWPQPMDRSA-N 1 2 446.595 4.354 40 0 IIABLO Cc1cc(C)cc(C2(C(=O)N3CC[C@@H](c4n[nH]cc4-c4cc[nH+]c(N)c4)C3)CCCC2)c1 ZINC000257200047 568665136 /nfs/dbraw/zinc/66/51/36/568665136.db2.gz ABUKNHDYAVVKMQ-HXUWFJFHSA-N 1 2 429.568 4.499 40 0 IIABLO COc1ccccc1C[N@@H+]1CCO[C@H](c2cc(CCOc3ccc(Cl)cc3)n(C)n2)C1 ZINC000257219293 568673988 /nfs/dbraw/zinc/67/39/88/568673988.db2.gz DGIGFLFSNQOZDQ-DEOSSOPVSA-N 1 2 441.959 4.277 40 0 IIABLO COc1ccccc1C[N@H+]1CCO[C@H](c2cc(CCOc3ccc(Cl)cc3)n(C)n2)C1 ZINC000257219293 568673989 /nfs/dbraw/zinc/67/39/89/568673989.db2.gz DGIGFLFSNQOZDQ-DEOSSOPVSA-N 1 2 441.959 4.277 40 0 IIABLO CC1(C)Cc2cc(C[N@@H+]3CCO[C@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccc2O1 ZINC000257223192 568675766 /nfs/dbraw/zinc/67/57/66/568675766.db2.gz DWHRERDXLFGDGO-VWLOTQADSA-N 1 2 443.547 4.135 40 0 IIABLO CC1(C)Cc2cc(C[N@H+]3CCO[C@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccc2O1 ZINC000257223192 568675768 /nfs/dbraw/zinc/67/57/68/568675768.db2.gz DWHRERDXLFGDGO-VWLOTQADSA-N 1 2 443.547 4.135 40 0 IIABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 ZINC000257244864 568686040 /nfs/dbraw/zinc/68/60/40/568686040.db2.gz INCSPTUDNHKZJP-IBGZPJMESA-N 1 2 432.499 4.469 40 0 IIABLO CCOc1cc2c(cc1CNc1cc(-c3c[nH]nc3[C@H]3CCN(C(C)=O)C3)cc[nH+]1)CCC2 ZINC000257259717 568692996 /nfs/dbraw/zinc/69/29/96/568692996.db2.gz KZQOYTJBOYSRNM-NRFANRHFSA-N 1 2 445.567 4.307 40 0 IIABLO CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cccc(Oc4ncccn4)c3)CC[N@@H+]2C)cc1 ZINC000257263894 568694878 /nfs/dbraw/zinc/69/48/78/568694878.db2.gz LRWZNGCDACTGHG-QHCPKHFHSA-N 1 2 432.524 4.185 40 0 IIABLO CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cccc(Oc4ncccn4)c3)CC[N@H+]2C)cc1 ZINC000257263894 568694882 /nfs/dbraw/zinc/69/48/82/568694882.db2.gz LRWZNGCDACTGHG-QHCPKHFHSA-N 1 2 432.524 4.185 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3C[N@H+](Cc4ccc(C)cc4OC)CCO3)n2)s1 ZINC000257264178 568695228 /nfs/dbraw/zinc/69/52/28/568695228.db2.gz LTFUDBKFQUQJEN-LJQANCHMSA-N 1 2 425.558 4.130 40 0 IIABLO CCc1nnc(Nc2cccc([C@H]3C[N@@H+](Cc4ccc(C)cc4OC)CCO3)n2)s1 ZINC000257264178 568695230 /nfs/dbraw/zinc/69/52/30/568695230.db2.gz LTFUDBKFQUQJEN-LJQANCHMSA-N 1 2 425.558 4.130 40 0 IIABLO O=C(C[NH+]1CCC(c2cccc(Nc3ccc(F)cn3)n2)CC1)Nc1c(F)cccc1F ZINC000257287933 568705660 /nfs/dbraw/zinc/70/56/60/568705660.db2.gz PSCGXALGEBSSOQ-UHFFFAOYSA-N 1 2 441.457 4.456 40 0 IIABLO Cc1cc2sc(NC(=O)c3cccc(OCC[NH+]4CCOCC4)c3)nc2cc1Cl ZINC000257305362 568713844 /nfs/dbraw/zinc/71/38/44/568713844.db2.gz SPQFAPQHANWKLS-UHFFFAOYSA-N 1 2 431.945 4.221 40 0 IIABLO CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(Cn3cccn3)cc2)n1 ZINC000257309157 568715215 /nfs/dbraw/zinc/71/52/15/568715215.db2.gz TZUMFQYIYRNQKN-QFIPXVFZSA-N 1 2 426.524 4.052 40 0 IIABLO Cc1cc(CCCC(=O)N2CCO[C@@H](c3cccc(-c4ccc(N)[nH+]c4)n3)C2)ccc1F ZINC000257318297 568719190 /nfs/dbraw/zinc/71/91/90/568719190.db2.gz VNGVGRJWECFNFL-HSZRJFAPSA-N 1 2 434.515 4.096 40 0 IIABLO CC1(C)Oc2ccccc2[C@H]2OCC3(CC[NH+](CC(=O)Nc4nccs4)CC3)C[C@@H]21 ZINC000257331186 568724926 /nfs/dbraw/zinc/72/49/26/568724926.db2.gz XRSVHQBTFXMUOX-FXAWDEMLSA-N 1 2 427.570 4.113 40 0 IIABLO Cc1c(C[N@@H+]2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)cnn1C ZINC000257341759 568729416 /nfs/dbraw/zinc/72/94/16/568729416.db2.gz ZLWMUALKIOQFNU-QFIPXVFZSA-N 1 2 430.474 4.307 40 0 IIABLO Cc1c(C[N@H+]2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)cnn1C ZINC000257341759 568729418 /nfs/dbraw/zinc/72/94/18/568729418.db2.gz ZLWMUALKIOQFNU-QFIPXVFZSA-N 1 2 430.474 4.307 40 0 IIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(Cl)cc1Cl ZINC000261365798 568733749 /nfs/dbraw/zinc/73/37/49/568733749.db2.gz VIGGPKMAIZPMGG-SFHVURJKSA-O 1 2 434.328 4.079 40 0 IIABLO O=C(NCc1ccc(F)cc1)c1nc([C@@H]2CCC[N@@H+]2Cc2ccccn2)n2ccccc12 ZINC000306144851 568773830 /nfs/dbraw/zinc/77/38/30/568773830.db2.gz ZQENUTUSQFZNLX-QFIPXVFZSA-N 1 2 429.499 4.136 40 0 IIABLO O=C(NCc1ccc(F)cc1)c1nc([C@@H]2CCC[N@H+]2Cc2ccccn2)n2ccccc12 ZINC000306144851 568773831 /nfs/dbraw/zinc/77/38/31/568773831.db2.gz ZQENUTUSQFZNLX-QFIPXVFZSA-N 1 2 429.499 4.136 40 0 IIABLO CNc1cc(CN(C)C(C)=O)nc([C@H]2CCC[N@@H+]2Cc2cccc(OC3CCCC3)c2)n1 ZINC000019760543 569237676 /nfs/dbraw/zinc/23/76/76/569237676.db2.gz YLDMRGYLUORWDJ-HSZRJFAPSA-N 1 2 437.588 4.155 40 0 IIABLO CNc1cc(CN(C)C(C)=O)nc([C@H]2CCC[N@H+]2Cc2cccc(OC3CCCC3)c2)n1 ZINC000019760543 569237678 /nfs/dbraw/zinc/23/76/78/569237678.db2.gz YLDMRGYLUORWDJ-HSZRJFAPSA-N 1 2 437.588 4.155 40 0 IIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccn1 ZINC000261362279 569315611 /nfs/dbraw/zinc/31/56/11/569315611.db2.gz CPWBQQKHMBWKBP-JOCHJYFZSA-O 1 2 436.561 4.118 40 0 IIABLO CC(C)n1c2ccccc2nc1C[N@@H+]1CCO[C@@]2(C1)CC=CCN(Cc1ccccc1)C2=O ZINC000019704480 569327575 /nfs/dbraw/zinc/32/75/75/569327575.db2.gz LZUWMYOOEQHCPI-HHHXNRCGSA-N 1 2 444.579 4.177 40 0 IIABLO CC(C)n1c2ccccc2nc1C[N@H+]1CCO[C@@]2(C1)CC=CCN(Cc1ccccc1)C2=O ZINC000019704480 569327576 /nfs/dbraw/zinc/32/75/76/569327576.db2.gz LZUWMYOOEQHCPI-HHHXNRCGSA-N 1 2 444.579 4.177 40 0 IIABLO CC(C)[C@H](CO)Nc1nc(NCc2ccccc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329021773 569583408 /nfs/dbraw/zinc/58/34/08/569583408.db2.gz OJHPRTHITFARMJ-FQEVSTJZSA-N 1 2 441.373 4.947 40 0 IIABLO