smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CC[N@H+]1Cc2ncnc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488686 170205328 /nfs/dbraw/zinc/20/53/28/170205328.db2.gz UJXOQZWFBKYUOT-SNVBAGLBSA-N 1 2 273.340 1.702 1 0 CDAFLO CC(C)=CC[N@@H+]1Cc2ncnc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488686 170205329 /nfs/dbraw/zinc/20/53/29/170205329.db2.gz UJXOQZWFBKYUOT-SNVBAGLBSA-N 1 2 273.340 1.702 1 0 CDAFLO CN(C)c1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000071318834 176122309 /nfs/dbraw/zinc/12/23/09/176122309.db2.gz IYWBGQMZDRCNAW-UHFFFAOYSA-N 1 2 269.312 1.250 1 0 CDAFLO CS(=O)(=O)N1CCC[C@@]2(CCN(c3cccc[nH+]3)C2)C1 ZINC000003956143 169926483 /nfs/dbraw/zinc/92/64/83/169926483.db2.gz GTXCWPSZTQQKNQ-AWEZNQCLSA-N 1 2 295.408 1.334 1 0 CDAFLO O=C1c2cc3c(cc2[C@@H]2[NH2+][C@@H]4CCC[C@]14O2)OCO3 ZINC000031817648 171648513 /nfs/dbraw/zinc/64/85/13/171648513.db2.gz APJLGROTJSAOAA-MRVWCRGKSA-N 1 2 259.261 1.521 1 0 CDAFLO C[NH2+][C@@]1(c2ccccc2Cl)C[C@H](O)CCC1=O ZINC000095617662 571796315 /nfs/dbraw/zinc/79/63/15/571796315.db2.gz RHZRNGQIDYHQPV-NOZJJQNGSA-N 1 2 253.729 1.869 1 0 endogenous,world CDAFLO CC(=O)NC[C@@H]([NH3+])C(=O)c1ccc(Cl)c(Cl)c1 ZINC000038143003 174134610 /nfs/dbraw/zinc/13/46/10/174134610.db2.gz STPOKUAWBYRVFZ-SNVBAGLBSA-N 1 2 275.135 1.640 1 0 CDAFLO Nc1ncc(C[NH+]2CCOCC2)c(-c2ccccc2O)n1 ZINC000038177427 174135644 /nfs/dbraw/zinc/13/56/44/174135644.db2.gz DYKFYRAALGIZBI-UHFFFAOYSA-N 1 2 286.335 1.264 1 0 CDAFLO CCOC(=O)N1CC[NH+](Cc2nc(C)c(C)nc2C)CC1 ZINC000040412731 174254918 /nfs/dbraw/zinc/25/49/18/174254918.db2.gz QAEZJWDPJLELAX-UHFFFAOYSA-N 1 2 292.383 1.676 1 0 CDAFLO CC(C)[NH+]1CC(C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040829044 581097598 /nfs/dbraw/zinc/09/75/98/581097598.db2.gz FTZIRHPRWCGCTG-UHFFFAOYSA-N 1 2 272.352 1.644 1 0 CDAFLO CN1C(=[NH2+])N[C@](C)([C@H]2C[C@H]2c2ccccc2)CC1=O ZINC000096933658 185133073 /nfs/dbraw/zinc/13/30/73/185133073.db2.gz YBXYDJCRBQOXMI-HUBLWGQQSA-N 1 2 257.337 1.726 1 0 CDAFLO C[C@@H](CCn1c(=O)[nH]c2ccccc2c1=O)n1cc[nH+]c1 ZINC000026377847 171480769 /nfs/dbraw/zinc/48/07/69/171480769.db2.gz DJUMCOUVTHCYNW-NSHDSACASA-N 1 2 284.319 1.538 1 0 CDAFLO Nc1n[nH]c2cc(-c3cc(N4CCCC4)nc(N)[nH+]3)ccc12 ZINC000071330504 176124335 /nfs/dbraw/zinc/12/43/35/176124335.db2.gz YVNIOYKTDJGJGM-UHFFFAOYSA-N 1 2 295.350 1.785 1 0 CDAFLO CC(C)[N@@H+]1CCC[C@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604418 185015710 /nfs/dbraw/zinc/01/57/10/185015710.db2.gz PLKLSEIWPPVOAK-NSHDSACASA-N 1 2 273.340 1.602 1 0 CDAFLO CC(C)[N@H+]1CCC[C@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604418 185015711 /nfs/dbraw/zinc/01/57/11/185015711.db2.gz PLKLSEIWPPVOAK-NSHDSACASA-N 1 2 273.340 1.602 1 0 CDAFLO O=C1CC[C@@H](Cn2cc[nH+]c2)N1Cc1cccc(O)c1 ZINC000071330131 176124345 /nfs/dbraw/zinc/12/43/45/176124345.db2.gz HFSAJJBFHSHQSP-ZDUSSCGKSA-N 1 2 271.320 1.780 1 0 CDAFLO CN1C(=[NH2+])N[C@@](C)([C@H]2C[C@H]2c2ccccc2)CC1=O ZINC000096933655 185133189 /nfs/dbraw/zinc/13/31/89/185133189.db2.gz YBXYDJCRBQOXMI-SLEUVZQESA-N 1 2 257.337 1.726 1 0 CDAFLO c1cc(CN2C[C@@H]3[C@H](C2)OCC[N@H+]3C[C@H]2CCCO2)co1 ZINC000107801511 186191199 /nfs/dbraw/zinc/19/11/99/186191199.db2.gz QRNMNCBRDOBZAL-OAGGEKHMSA-N 1 2 292.379 1.344 1 0 CDAFLO c1cc(CN2C[C@@H]3[C@H](C2)OCC[N@@H+]3C[C@H]2CCCO2)co1 ZINC000107801511 186191200 /nfs/dbraw/zinc/19/12/00/186191200.db2.gz QRNMNCBRDOBZAL-OAGGEKHMSA-N 1 2 292.379 1.344 1 0 CDAFLO CCC[NH+]1CCN(c2c(=O)c(=O)c2-c2ccccc2)CC1 ZINC000020509373 171230102 /nfs/dbraw/zinc/23/01/02/171230102.db2.gz MJISFCCOWLJXPG-UHFFFAOYSA-N 1 2 284.359 1.482 1 0 CDAFLO Nc1nc(N)c(C(=O)Nc2nc3ccccc3s2)c[nH+]1 ZINC000045287488 175354174 /nfs/dbraw/zinc/35/41/74/175354174.db2.gz VVVCFARUYJZBGP-UHFFFAOYSA-N 1 2 286.320 1.503 1 0 CDAFLO CCN([NH3+])CCc1cc(OC)c(OC)c(OC)c1 ZINC000064490550 521471253 /nfs/dbraw/zinc/47/12/53/521471253.db2.gz HZJOYUNZELOBLF-UHFFFAOYSA-N 1 2 254.330 1.451 1 0 CDAFLO Cn1c[nH+]c(C[C@H]2COC(=O)[C@@H]2[C@H](O)c2ccccc2)c1 ZINC000005116722 170067877 /nfs/dbraw/zinc/06/78/77/170067877.db2.gz OLLOSKHCXIYWIO-AEGPPILISA-N 1 2 286.331 1.485 1 0 CDAFLO Oc1c2nc3ccccc3c-2ncn1CC[NH+]1CCOCC1 ZINC000008606883 170342458 /nfs/dbraw/zinc/34/24/58/170342458.db2.gz WYBBJEIXCUJRMK-UHFFFAOYSA-N 1 2 298.346 1.574 1 0 CDAFLO CSc1nc2c(cc(C)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c[nH+]1 ZINC000096902880 185127678 /nfs/dbraw/zinc/12/76/78/185127678.db2.gz JTTBYDVEZKEABN-HBNTYKKESA-N 1 2 295.364 1.102 1 0 CDAFLO C[NH2+][C@]1(c2ccccc2Cl)C[C@@H](O)CCC1=O ZINC000095617663 571796168 /nfs/dbraw/zinc/79/61/68/571796168.db2.gz RHZRNGQIDYHQPV-ZANVPECISA-N 1 2 253.729 1.869 1 0 endogenous,world CDAFLO COc1cc(C=CC(=O)NCCc2c[nH+]c[nH]2)ccc1O ZINC000013397330 560216324 /nfs/dbraw/zinc/21/63/24/560216324.db2.gz PRYHMNORORTDOL-HWKANZROSA-N 1 2 287.319 1.496 1 0 biogenic,in-vitro CDAFLO COc1cc(C=CC(=O)NCCc2c[nH]c[nH+]2)ccc1O ZINC000013397330 560216325 /nfs/dbraw/zinc/21/63/25/560216325.db2.gz PRYHMNORORTDOL-HWKANZROSA-N 1 2 287.319 1.496 1 0 biogenic,in-vitro CDAFLO c1cc(CN2C[C@@H]3[C@H](C2)OCC[N@H+]3C[C@@H]2CCCO2)co1 ZINC000096081715 185091196 /nfs/dbraw/zinc/09/11/96/185091196.db2.gz QRNMNCBRDOBZAL-XHSDSOJGSA-N 1 2 292.379 1.344 1 0 CDAFLO c1cc(CN2C[C@@H]3[C@H](C2)OCC[N@@H+]3C[C@@H]2CCCO2)co1 ZINC000096081715 185091197 /nfs/dbraw/zinc/09/11/97/185091197.db2.gz QRNMNCBRDOBZAL-XHSDSOJGSA-N 1 2 292.379 1.344 1 0 CDAFLO Cn1nc(-c2ccc3occc(=O)c3c2)c2c1nc[nH+]c2N ZINC000064516781 527536893 /nfs/dbraw/zinc/53/68/93/527536893.db2.gz IXPOSFVTGQUOAI-UHFFFAOYSA-N 1 2 293.286 1.719 1 0 CDAFLO C[NH2+][C@@]1(c2ccccc2Cl)C[C@@H](O)CCC1=O ZINC000095617664 571796162 /nfs/dbraw/zinc/79/61/62/571796162.db2.gz RHZRNGQIDYHQPV-TVQRCGJNSA-N 1 2 253.729 1.869 1 0 endogenous,world CDAFLO CCN1CC[NH+]([C@H](C(=O)NC2CCCCC2)C2CC2)CC1 ZINC000095603443 185014984 /nfs/dbraw/zinc/01/49/84/185014984.db2.gz CCPWRTLVTLYNFD-INIZCTEOSA-N 1 2 293.455 1.851 3 0 CDAFLO CCN1CC[NH+]([C@@H](C(=O)NC2CCCCC2)C2CC2)CC1 ZINC000095603444 185015705 /nfs/dbraw/zinc/01/57/05/185015705.db2.gz CCPWRTLVTLYNFD-MRXNPFEDSA-N 1 2 293.455 1.851 3 0 CDAFLO OCCOCC[N@@H+]1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 ZINC000072142041 176323705 /nfs/dbraw/zinc/32/37/05/176323705.db2.gz DNLPGCUFTOUFOD-CQSZACIVSA-N 1 2 293.342 1.848 1 0 CDAFLO OCCOCC[N@H+]1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 ZINC000072142041 176323706 /nfs/dbraw/zinc/32/37/06/176323706.db2.gz DNLPGCUFTOUFOD-CQSZACIVSA-N 1 2 293.342 1.848 1 0 CDAFLO O=C(NCCc1c[nH+]c[nH]1)c1cnc(-c2ccccc2)cn1 ZINC000096903461 185127919 /nfs/dbraw/zinc/12/79/19/185127919.db2.gz LWTNFEIUOJCFKQ-UHFFFAOYSA-N 1 2 293.330 1.839 1 0 CDAFLO O=C(NCCc1c[nH]c[nH+]1)c1cnc(-c2ccccc2)cn1 ZINC000096903461 185127920 /nfs/dbraw/zinc/12/79/20/185127920.db2.gz LWTNFEIUOJCFKQ-UHFFFAOYSA-N 1 2 293.330 1.839 1 0 CDAFLO CC(C)C[C@@H]1n2c[nH+]cc2CN(CC2CC2)S1(=O)=O ZINC000058506612 519283632 /nfs/dbraw/zinc/28/36/32/519283632.db2.gz ZOGBAYVUBPHQND-CYBMUJFWSA-N 1 2 283.397 1.983 1 0 CDAFLO Cc1cccc(C)c1NC1=[NH+][C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000006784992 170243558 /nfs/dbraw/zinc/24/35/58/170243558.db2.gz JRFNZDDYHKBXEQ-WDEREUQCSA-N 1 2 296.417 1.984 1 0 CDAFLO Cc1cccc(C)c1NC1=[NH+][C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000006784989 170243659 /nfs/dbraw/zinc/24/36/59/170243659.db2.gz JRFNZDDYHKBXEQ-QWRGUYRKSA-N 1 2 296.417 1.984 1 0 CDAFLO CCc1[nH]c(=O)[nH]c1C(=O)c1ccc(-n2cc[nH+]c2)cc1C ZINC000028765099 171573626 /nfs/dbraw/zinc/57/36/26/171573626.db2.gz PZDPLWOYOFRUTI-UHFFFAOYSA-N 1 2 296.330 1.991 1 0 CDAFLO CN1C(=[NH2+])N[C@@](C)([C@H]2C[C@@H]2c2ccccc2)CC1=O ZINC000096933660 185132860 /nfs/dbraw/zinc/13/28/60/185132860.db2.gz YBXYDJCRBQOXMI-TYNCELHUSA-N 1 2 257.337 1.726 1 0 CDAFLO NC(=O)[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12 ZINC000026012115 171470738 /nfs/dbraw/zinc/47/07/38/171470738.db2.gz IFLVGRRVGPXYON-ZBFHGGJFSA-N 1 2 250.301 1.616 1 0 CDAFLO CN1C(=[NH2+])N[C@@](C)([C@@H]2C[C@H]2c2ccccc2)CC1=O ZINC000096933661 185132850 /nfs/dbraw/zinc/13/28/50/185132850.db2.gz YBXYDJCRBQOXMI-YWPYICTPSA-N 1 2 257.337 1.726 1 0 CDAFLO O=C(Nc1ccnc(Cl)c1)OCC[NH+]1CCOCC1 ZINC000096929154 185132025 /nfs/dbraw/zinc/13/20/25/185132025.db2.gz HUEKDASCTSZWES-UHFFFAOYSA-N 1 2 285.731 1.616 1 0 CDAFLO CCn1cc(C(N)=O)c(=O)c2ccc(-n3cc[nH+]c3)cc21 ZINC000005848339 170146902 /nfs/dbraw/zinc/14/69/02/170146902.db2.gz SSOWKWHDTFCFOT-UHFFFAOYSA-N 1 2 282.303 1.306 1 0 CDAFLO Cc1cccc(C)c1NC1=[NH+][C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000006784988 170243545 /nfs/dbraw/zinc/24/35/45/170243545.db2.gz JRFNZDDYHKBXEQ-MNOVXSKESA-N 1 2 296.417 1.984 1 0 CDAFLO Cc1cc2c(cc1C)-c1nnnn1[C@@H]([NH+]1CCCC1)C(=O)N2 ZINC000095601627 185015726 /nfs/dbraw/zinc/01/57/26/185015726.db2.gz WHVHWKLNSLTJSR-OAHLLOKOSA-N 1 2 298.350 1.503 1 0 CDAFLO O=C(O)c1cn(CC2CC[NH2+]CC2)c2ccccc2c1=O ZINC000096906829 185128023 /nfs/dbraw/zinc/12/80/23/185128023.db2.gz SWGHBQCCCFTQNC-UHFFFAOYSA-N 1 2 286.331 1.699 1 0 CDAFLO CC(=O)N1CC[NH+](Cc2cc(=O)oc3ccccc23)CC1 ZINC000095600997 185015509 /nfs/dbraw/zinc/01/55/09/185015509.db2.gz CHIZHPHVFJUGBX-UHFFFAOYSA-N 1 2 286.331 1.457 3 0 CDAFLO C[NH2+][C@]1(c2ccccc2Cl)CCC[C@H](O)C1=O ZINC000095618559 185016583 /nfs/dbraw/zinc/01/65/83/185016583.db2.gz WAXHSFGMMWDOAE-AAEUAGOBSA-N 1 2 253.729 1.869 1 0 world CDAFLO Cc1ccc(-c2cc(C(=O)NCc3[nH]cc[nH+]3)nc(N)n2)o1 ZINC000045339940 175361051 /nfs/dbraw/zinc/36/10/51/175361051.db2.gz HHRCJSSFNCDUDD-UHFFFAOYSA-N 1 2 298.306 1.280 1 0 CDAFLO O=C(Nc1nnc2[n-][nH+]c(-c3ccc[nH+]c3)cc1-2)C1CC1 ZINC000012354817 170478309 /nfs/dbraw/zinc/47/83/09/170478309.db2.gz AGSPQSKJPUNTNL-UHFFFAOYSA-N 1 2 280.291 1.763 1 0 CDAFLO O=c1oc2ccc(Cl)cc2n1CCC[NH+]1CCOCC1 ZINC000103167096 185813157 /nfs/dbraw/zinc/81/31/57/185813157.db2.gz DDXJPIGUWGPERP-UHFFFAOYSA-N 1 2 296.754 1.970 1 0 CDAFLO CN1C(=[NH2+])N[C@@](C)([C@@H]2C[C@@H]2c2ccccc2)CC1=O ZINC000096933659 185133036 /nfs/dbraw/zinc/13/30/36/185133036.db2.gz YBXYDJCRBQOXMI-LALPHHSUSA-N 1 2 257.337 1.726 1 0 CDAFLO O=c1[nH]c2c(n3ccnc13)Cc1cc(-n3cc[nH+]c3)ccc1-2 ZINC000000018317 169506537 /nfs/dbraw/zinc/50/65/37/169506537.db2.gz IZFXWFRHXBMZFK-UHFFFAOYSA-N 1 2 289.298 1.780 1 0 CDAFLO O=C(Cc1cccnc1)N1CCNc2[nH+]cccc21 ZINC000064555116 134933620 /nfs/dbraw/zinc/93/36/20/134933620.db2.gz JNAFPCHJGIJBGW-UHFFFAOYSA-N 1 2 254.293 1.478 1 0 CDAFLO CC(C)=CC[N@H+]1Cc2ncnc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495309 170206926 /nfs/dbraw/zinc/20/69/26/170206926.db2.gz UJXOQZWFBKYUOT-JTQLQIEISA-N 1 2 273.340 1.702 1 0 CDAFLO CC(C)=CC[N@@H+]1Cc2ncnc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495309 170206927 /nfs/dbraw/zinc/20/69/27/170206927.db2.gz UJXOQZWFBKYUOT-JTQLQIEISA-N 1 2 273.340 1.702 1 0 CDAFLO Cc1noc(C(=O)NCCCn2cc[nH+]c2)c1Cl ZINC000006738113 170236922 /nfs/dbraw/zinc/23/69/22/170236922.db2.gz JOUNNVLNQMREOA-UHFFFAOYSA-N 1 2 268.704 1.653 1 0 CDAFLO NC(=O)c1cccc2nc(C3([NH3+])Cc4ccccc4C3)[nH]c21 ZINC000040412131 174254569 /nfs/dbraw/zinc/25/45/69/174254569.db2.gz JIUQWKGCJFCNCT-UHFFFAOYSA-N 1 2 292.342 1.615 1 0 CDAFLO CC1=NS(=O)(=O)c2ccc(C[NH+](C)C)cc2N1 ZINC000040466937 174275405 /nfs/dbraw/zinc/27/54/05/174275405.db2.gz GXMQYYSGFJPPAS-UHFFFAOYSA-N 1 2 253.327 1.281 1 0 CDAFLO CC(C)n1nc(-c2ccc(N)c(O)c2)c2c1nc[nH+]c2N ZINC000008581987 170342026 /nfs/dbraw/zinc/34/20/26/170342026.db2.gz MPUATQFVQOUAJF-UHFFFAOYSA-N 1 2 284.323 1.944 1 0 CDAFLO Cc1ccc2[nH]c(=O)n(CCCn3cc[nH+]c3)c(=O)c2c1 ZINC000026380492 171480783 /nfs/dbraw/zinc/48/07/83/171480783.db2.gz LWUJEWAWWITPBE-UHFFFAOYSA-N 1 2 284.319 1.285 1 0 CDAFLO CCC[N@@H+]1CCC[C@@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604222 185015095 /nfs/dbraw/zinc/01/50/95/185015095.db2.gz XMKDKZQNEUMSIL-LLVKDONJSA-N 1 2 273.340 1.604 1 0 CDAFLO CCC[N@H+]1CCC[C@@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604222 185015096 /nfs/dbraw/zinc/01/50/96/185015096.db2.gz XMKDKZQNEUMSIL-LLVKDONJSA-N 1 2 273.340 1.604 1 0 CDAFLO Cc1cccc(C)c1NC1=[NH+][C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000006784990 170243615 /nfs/dbraw/zinc/24/36/15/170243615.db2.gz JRFNZDDYHKBXEQ-GHMZBOCLSA-N 1 2 296.417 1.984 1 0 CDAFLO COc1ccc(-c2nn(C)c3nc[nH+]c(N)c23)cc1O ZINC000008581956 170341909 /nfs/dbraw/zinc/34/19/09/170341909.db2.gz DINPOPQNCDTVPQ-UHFFFAOYSA-N 1 2 271.280 1.327 1 0 CDAFLO O=C(COCc1ccccc1)N1CCCn2c[nH+]cc2C1 ZINC000072163589 176330749 /nfs/dbraw/zinc/33/07/49/176330749.db2.gz BRZMTQLHBUTBRH-UHFFFAOYSA-N 1 2 285.347 1.832 1 0 CDAFLO Cc1cc(NCCCn2cc[nH+]c2)c2n[nH]c(=O)n2c1 ZINC000096907536 185128671 /nfs/dbraw/zinc/12/86/71/185128671.db2.gz CXAYIGOSAAACEE-UHFFFAOYSA-N 1 2 272.312 1.030 1 0 CDAFLO c1cnn([C@@H]2C[N@@H+](Cc3nccs3)[C@@H]3CCCO[C@H]23)c1 ZINC000096064545 185083666 /nfs/dbraw/zinc/08/36/66/185083666.db2.gz KVAJBLWPKJBTJE-BZPMIXESSA-N 1 2 290.392 1.944 1 0 CDAFLO c1cnn([C@@H]2C[N@H+](Cc3nccs3)[C@@H]3CCCO[C@H]23)c1 ZINC000096064545 185083668 /nfs/dbraw/zinc/08/36/68/185083668.db2.gz KVAJBLWPKJBTJE-BZPMIXESSA-N 1 2 290.392 1.944 1 0 CDAFLO CN1C(=[NH2+])N[C@](C)([C@@H]2C[C@@H]2c2ccccc2)CC1=O ZINC000096933656 185133104 /nfs/dbraw/zinc/13/31/04/185133104.db2.gz YBXYDJCRBQOXMI-JMSVASOKSA-N 1 2 257.337 1.726 1 0 CDAFLO CN1C(=[NH2+])N[C@](C)([C@H]2C[C@@H]2c2ccccc2)CC1=O ZINC000096933657 185132828 /nfs/dbraw/zinc/13/28/28/185132828.db2.gz YBXYDJCRBQOXMI-XUJVJEKNSA-N 1 2 257.337 1.726 1 0 CDAFLO Nc1nccc(-c2cc([NH+]3CCC(O)CC3)ccc2O)n1 ZINC000072108840 176317290 /nfs/dbraw/zinc/31/72/90/176317290.db2.gz KEDOBGISUFYCKN-UHFFFAOYSA-N 1 2 286.335 1.393 1 0 CDAFLO CCn1nc(-c2ccc(OC)c(O)c2)c2c1nc[nH+]c2N ZINC000008581957 170341709 /nfs/dbraw/zinc/34/17/09/170341709.db2.gz QOYOSSAKTDDRJV-UHFFFAOYSA-N 1 2 285.307 1.810 1 0 CDAFLO O=C(c1ccco1)N1C[C@H]2CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000299843915 333187965 /nfs/dbraw/zinc/18/79/65/333187965.db2.gz ZQXGEDKMNHRQDC-CHWSQXEVSA-N 1 2 283.331 1.883 1 0 CDAFLO CC(C)(c1nc2cccc(C(N)=O)c2[nH]1)[NH+]1CCCC1 ZINC000040933175 581094990 /nfs/dbraw/zinc/09/49/90/581094990.db2.gz MVQMCGAJDMVGJP-UHFFFAOYSA-N 1 2 272.352 1.993 1 0 CDAFLO COc1[nH+]c(N)nc2c1NC(=O)[C@H](Cc1ccccc1)N2 ZINC000095558318 185009540 /nfs/dbraw/zinc/00/95/40/185009540.db2.gz RYKPJNYCHATWMY-VIFPVBQESA-N 1 2 285.307 1.043 1 0 CDAFLO C[C@@H]1Nc2nc(N)[nH+]c(OCC3CCCCC3)c2NC1=O ZINC000095558255 185009123 /nfs/dbraw/zinc/00/91/23/185009123.db2.gz HNXSYDMADDAKFW-QMMMGPOBSA-N 1 2 291.355 1.770 1 0 CDAFLO C[C@@H](Nc1c(Nc2cc[nH+]cc2)c(=O)c1=O)C(C)(C)C ZINC000003808717 169913203 /nfs/dbraw/zinc/91/32/03/169913203.db2.gz PVTLFBNIASNFDS-SGPUOSHTSA-N 1 2 273.336 1.936 1 0 CDAFLO C[C@H](Cn1cc[nH+]c1)Cn1c(=O)[nH]c2ccccc2c1=O ZINC000026380193 171480911 /nfs/dbraw/zinc/48/09/11/171480911.db2.gz OOSQSIAHNBUJIG-LLVKDONJSA-N 1 2 284.319 1.223 1 0 CDAFLO Nc1nc2c(ccn2-c2ccc3n[nH]cc3c2)c[nH+]1 ZINC000045318557 175358932 /nfs/dbraw/zinc/35/89/32/175358932.db2.gz ZSWJIMAKJQWETI-UHFFFAOYSA-N 1 2 250.265 1.879 1 0 CDAFLO c1cnc2[nH]c(SCC[NH+]3CCOCC3)nc2c1 ZINC000020413156 171182908 /nfs/dbraw/zinc/18/29/08/171182908.db2.gz CGGLHGJZPYBRFA-UHFFFAOYSA-N 1 2 264.354 1.382 1 0 CDAFLO O=c1[nH]c2cc(-n3ccnc3)c(-n3cc[nH+]c3)cc2[nH]c1=O ZINC000013734424 581101844 /nfs/dbraw/zinc/10/18/44/581101844.db2.gz YTNHXHMTXRURHI-UHFFFAOYSA-N 1 2 294.274 1.000 1 0 CDAFLO CC(C)CCNC(=O)C(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000013448929 170551109 /nfs/dbraw/zinc/55/11/09/170551109.db2.gz XAUVMEDLJUGOBV-CYBMUJFWSA-N 1 2 262.353 1.288 1 0 CDAFLO CCOC(=O)N1CCC[C@@]([NH3+])(c2ccccc2)C1=O ZINC000026180701 171474631 /nfs/dbraw/zinc/47/46/31/171474631.db2.gz FJZYLJCYQDVBQV-CQSZACIVSA-N 1 2 262.309 1.620 1 0 CDAFLO CC(C)[N@@H+]1CCC[C@@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604417 185015474 /nfs/dbraw/zinc/01/54/74/185015474.db2.gz PLKLSEIWPPVOAK-LLVKDONJSA-N 1 2 273.340 1.602 1 0 CDAFLO CC(C)[N@H+]1CCC[C@@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604417 185015475 /nfs/dbraw/zinc/01/54/75/185015475.db2.gz PLKLSEIWPPVOAK-LLVKDONJSA-N 1 2 273.340 1.602 1 0 CDAFLO CNc1[nH+]c2c(c3nc(N(C)C)nc-3ccc2C)n1C ZINC000014682242 170642180 /nfs/dbraw/zinc/64/21/80/170642180.db2.gz NZNXUEOMDKEQMO-UHFFFAOYSA-N 1 2 270.340 1.884 1 0 CDAFLO CSc1nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2[nH]1 ZINC000045495598 526216200 /nfs/dbraw/zinc/21/62/00/526216200.db2.gz HEVDWHHZIBGVOY-UHFFFAOYSA-N 1 2 290.392 1.672 1 0 CDAFLO C[NH2+][C@]1(c2ccccc2Cl)C[C@H](O)CCC1=O ZINC000095617661 571796032 /nfs/dbraw/zinc/79/60/32/571796032.db2.gz RHZRNGQIDYHQPV-RNCFNFMXSA-N 1 2 253.729 1.869 1 0 endogenous,world CDAFLO C[C@@H](O)[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1 ZINC000038192486 174136041 /nfs/dbraw/zinc/13/60/41/174136041.db2.gz KFSXLIJSXOJBCB-YGRLFVJLSA-N 1 2 265.309 1.169 1 0 in-man CDAFLO Cc1cc(OCC[NH+]2CCOCC2)nn1-c1ccccc1 ZINC000095556584 185009270 /nfs/dbraw/zinc/00/92/70/185009270.db2.gz HGQFIDKPISRUSZ-UHFFFAOYSA-N 1 2 287.363 1.892 1 0 CDAFLO CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1[nH+]ccn1C ZINC000005886542 170150489 /nfs/dbraw/zinc/15/04/89/170150489.db2.gz NZPLRVLXKFSQDS-UHFFFAOYSA-N 1 2 274.368 1.636 1 0 CDAFLO c1csc(C[N@H+]2C[C@H](OCC3CC3)[C@@H]3COC[C@@H]32)n1 ZINC000299842532 333187687 /nfs/dbraw/zinc/18/76/87/333187687.db2.gz HUZWZOMYMKBANW-AGIUHOORSA-N 1 2 280.393 1.769 1 0 CDAFLO c1csc(C[N@@H+]2C[C@H](OCC3CC3)[C@@H]3COC[C@@H]32)n1 ZINC000299842532 333187688 /nfs/dbraw/zinc/18/76/88/333187688.db2.gz HUZWZOMYMKBANW-AGIUHOORSA-N 1 2 280.393 1.769 1 0 CDAFLO CCC[N@@H+]1CCC[C@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604223 185015354 /nfs/dbraw/zinc/01/53/54/185015354.db2.gz XMKDKZQNEUMSIL-NSHDSACASA-N 1 2 273.340 1.604 1 0 CDAFLO CCC[N@H+]1CCC[C@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604223 185015355 /nfs/dbraw/zinc/01/53/55/185015355.db2.gz XMKDKZQNEUMSIL-NSHDSACASA-N 1 2 273.340 1.604 1 0 CDAFLO C[C@H](O)[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1 ZINC000038192487 174135669 /nfs/dbraw/zinc/13/56/69/174135669.db2.gz KFSXLIJSXOJBCB-IINYFYTJSA-N 1 2 265.309 1.169 1 0 in-man CDAFLO C[C@H]([NH+]1CCOCC1)C(O)(c1cccnc1)c1cccnc1 ZINC000038247878 174138279 /nfs/dbraw/zinc/13/82/79/174138279.db2.gz BEQHCPMFBSSJLM-AWEZNQCLSA-N 1 2 299.374 1.433 1 0 CDAFLO C[C@@H]([NH+]1CCOCC1)C(O)(c1cccnc1)c1cccnc1 ZINC000038247879 174138074 /nfs/dbraw/zinc/13/80/74/174138074.db2.gz BEQHCPMFBSSJLM-CQSZACIVSA-N 1 2 299.374 1.433 1 0 CDAFLO OCCOCC[N@@H+]1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 ZINC000072142040 176323456 /nfs/dbraw/zinc/32/34/56/176323456.db2.gz DNLPGCUFTOUFOD-AWEZNQCLSA-N 1 2 293.342 1.848 1 0 CDAFLO OCCOCC[N@H+]1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 ZINC000072142040 176323458 /nfs/dbraw/zinc/32/34/58/176323458.db2.gz DNLPGCUFTOUFOD-AWEZNQCLSA-N 1 2 293.342 1.848 1 0 CDAFLO Cc1cc2c(cc1C)-c1nnnn1[C@H]([NH+]1CCCC1)C(=O)N2 ZINC000095601628 185015581 /nfs/dbraw/zinc/01/55/81/185015581.db2.gz WHVHWKLNSLTJSR-HNNXBMFYSA-N 1 2 298.350 1.503 1 0 CDAFLO CN1C(=[NH2+])N[C@](C)([C@@H]2C[C@H]2c2ccccc2)CC1=O ZINC000095920555 185031503 /nfs/dbraw/zinc/03/15/03/185031503.db2.gz YBXYDJCRBQOXMI-ZOWXZIJZSA-N 1 2 257.337 1.726 1 0 in-vitro CDAFLO CC[NH+]1CCN(C(=O)C(=O)c2c(C)[nH]c3ccccc32)CC1 ZINC000022409433 171386944 /nfs/dbraw/zinc/38/69/44/171386944.db2.gz QQHZFLFIYUEUDG-UHFFFAOYSA-N 1 2 299.374 1.823 3 0 CDAFLO Cc1c(C(=O)C(=O)N2CC[NH+](C)CC2)c2ccccc2n1C ZINC000020848150 171276007 /nfs/dbraw/zinc/27/60/07/171276007.db2.gz LUFQHHDIWUTTOJ-UHFFFAOYSA-N 1 2 299.374 1.443 3 0 CDAFLO COc1ccc(-c2n[nH]c3nc[nH+]c(N)c32)cc1O ZINC000008581955 170341857 /nfs/dbraw/zinc/34/18/57/170341857.db2.gz QPZURRPXZSPBJE-UHFFFAOYSA-N 1 2 257.253 1.316 1 0 CDAFLO CC(C)(C)n1ccc(OCC[NH+]2CCOCC2)n1 ZINC000095555103 185008121 /nfs/dbraw/zinc/00/81/21/185008121.db2.gz LQVJTSGKMJUOLV-UHFFFAOYSA-N 1 2 253.346 1.349 1 0 CDAFLO c1cn(-c2ncc3[nH]c(-c4ccncc4)nc3n2)c[nH+]1 ZINC000004770648 170014058 /nfs/dbraw/zinc/01/40/58/170014058.db2.gz TVYKCNZQPCWBHS-UHFFFAOYSA-N 1 2 263.264 1.601 1 0 CDAFLO CC(C)Cc1ncc2c(n1)CN(c1cc(N)[nH+]c(N)n1)C2 ZINC000067754766 519464054 /nfs/dbraw/zinc/46/40/54/519464054.db2.gz UHTSFHTZDFXNTJ-UHFFFAOYSA-N 1 2 285.355 1.150 1 0 CDAFLO CC(C)Cc1ncc2c(n1)CN(c1cc(N)nc(N)[nH+]1)C2 ZINC000067754766 519464058 /nfs/dbraw/zinc/46/40/58/519464058.db2.gz UHTSFHTZDFXNTJ-UHFFFAOYSA-N 1 2 285.355 1.150 1 0 CDAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCCCC1 ZINC000049539864 526457837 /nfs/dbraw/zinc/45/78/37/526457837.db2.gz RESGYLUUDTWCPO-JXMROGBWSA-N 1 2 299.396 1.690 1 0 CDAFLO