smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]3CCC[C@@H](C[C@H](O)CC2)[N@H+]13 ZINC000095913408 560056830 /nfs/dbraw/zinc/05/68/30/560056830.db2.gz NHAMBFHTELHJSW-UXHWHIFSSA-N 1 1 453.579 3.458 1 0 biogenic,in-vitro JGAFMO COc1ccc(S(=O)(=O)N2CCC[N@H+](CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000003958869 562931010 /nfs/dbraw/zinc/93/10/10/562931010.db2.gz HCMDFFYCXMXLAI-UHFFFAOYSA-N 1 1 485.528 3.439 3 0 JGAFMO COc1ccc(S(=O)(=O)N2CCC[N@@H+](CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000003958869 562931011 /nfs/dbraw/zinc/93/10/11/562931011.db2.gz HCMDFFYCXMXLAI-UHFFFAOYSA-N 1 1 485.528 3.439 3 0 JGAFMO Cn1cc(-c2nc3cnc(N4CC[NH+](C)CC4)nc3n(-c3ccccc3)c2=O)c2ccccc21 ZINC000004239137 562933057 /nfs/dbraw/zinc/93/30/57/562933057.db2.gz UFXBTURYCUXFOR-UHFFFAOYSA-N 1 1 451.534 3.086 1 0 JGAFMO CC[N@H+]1CCC[C@@H]1Cn1c2nc(C)nc(N(CCOC)CCOC)c2nc1-c1ccccc1 ZINC000008017564 562938471 /nfs/dbraw/zinc/93/84/71/562938471.db2.gz CDJHGTSUBMACEA-OAQYLSRUSA-N 1 1 452.603 3.385 1 0 JGAFMO Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCC[N@@H+]3CCCC[C@H]3C)cc1CC2 ZINC000009441744 562956210 /nfs/dbraw/zinc/95/62/10/562956210.db2.gz QAYJVAKNRUACCA-GOSISDBHSA-N 1 1 467.614 3.167 3 0 JGAFMO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCCCCC3)[N@H+](Cc3cc4ccccc4s3)C2)nn1 ZINC000012126992 562959289 /nfs/dbraw/zinc/95/92/89/562959289.db2.gz VBNBQLRSPXSHNQ-NQIIRXRSSA-N 1 1 467.595 3.498 1 0 JGAFMO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCCCCC3)[N@@H+](Cc3cc4ccccc4s3)C2)nn1 ZINC000012126992 562959290 /nfs/dbraw/zinc/95/92/90/562959290.db2.gz VBNBQLRSPXSHNQ-NQIIRXRSSA-N 1 1 467.595 3.498 1 0 JGAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1c2c(ccc1F)OCO2 ZINC000013559422 562974895 /nfs/dbraw/zinc/97/48/95/562974895.db2.gz IRRKXQSEZMFNPY-UHFFFAOYSA-N 1 1 456.474 3.351 1 0 JGAFMO COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F ZINC000013559689 562974940 /nfs/dbraw/zinc/97/49/40/562974940.db2.gz PDMPNESLWSOZQA-IFMALSPDSA-N 1 1 493.535 3.233 1 0 in-vitro JGAFMO CCNC(=O)c1c2n(c3c1ncnc3N1CC[NH+](CCc3ccc(F)c(F)c3)CC1)CCCC2 ZINC000013559647 562974961 /nfs/dbraw/zinc/97/49/61/562974961.db2.gz HXAMYHYXTZMWQW-UHFFFAOYSA-N 1 1 468.552 3.160 1 0 JGAFMO O[C@H]1Cc2ccccc2[C@@H]1[NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802561 562994491 /nfs/dbraw/zinc/99/44/91/562994491.db2.gz WAFWIRIIXUFABJ-SVBPBHIXSA-N 1 1 456.594 3.394 1 0 JGAFMO OC[C@@H](Cc1ccccc1)[NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802538 562994561 /nfs/dbraw/zinc/99/45/61/562994561.db2.gz GDIIVCHUJPZCJM-XMMPIXPASA-N 1 1 458.610 3.339 1 0 JGAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)C1C(=O)OCC ZINC000017529859 563014187 /nfs/dbraw/zinc/01/41/87/563014187.db2.gz RNBFWIAQXHEEHD-OUCOBWTJSA-N 1 1 470.522 3.241 1 0 JGAFMO Cc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccnc4ccccc24)CC3)c(C)c1 ZINC000019839114 563015271 /nfs/dbraw/zinc/01/52/71/563015271.db2.gz JKDYGEVHKOGPPS-UHFFFAOYSA-N 1 1 454.578 3.474 1 0 JGAFMO O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022937576 563019082 /nfs/dbraw/zinc/01/90/82/563019082.db2.gz CABZRBMJPGFLDK-RUZDIDTESA-N 1 1 493.615 3.385 1 0 JGAFMO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH+]1CCN(Cc3cccc(F)c3)CC1)C2 ZINC000023339679 563020130 /nfs/dbraw/zinc/02/01/30/563020130.db2.gz UNAJQEQPTSACIP-RUZDIDTESA-N 1 1 487.623 3.433 1 0 JGAFMO COc1ccc(OC[C@@H](O)C[NH+]2CCN([C@H](CNC(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026165506 563023068 /nfs/dbraw/zinc/02/30/68/563023068.db2.gz DUVOINUOAIPORF-LBNVMWSVSA-N 1 1 489.616 3.224 1 0 JGAFMO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C/c4ccc(F)cc4)CC3)[C@@H]1CO2 ZINC000026741131 563034641 /nfs/dbraw/zinc/03/46/41/563034641.db2.gz CVKQUGPVDVFRAT-SKBIIQSFSA-N 1 1 467.541 3.285 1 0 JGAFMO CC(C)(C)OC(=O)NCCC(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2CCCOc1ccc(C(=O)C2CC2)cc1 ZINC000026826708 563035951 /nfs/dbraw/zinc/03/59/51/563035951.db2.gz FYUBNZFGLOQDBB-SFTDATJTSA-N 1 1 471.598 3.248 1 0 JGAFMO CC(C)(C)OC(=O)NCCC(=O)N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(C(=O)C2CC2)cc1 ZINC000026826708 563035953 /nfs/dbraw/zinc/03/59/53/563035953.db2.gz FYUBNZFGLOQDBB-SFTDATJTSA-N 1 1 471.598 3.248 1 0 JGAFMO COc1cc2c(cc1OC)CN(C(=O)CC[N@H+]1CCC[C@@H](COc3ccc4c(c3)OCO4)C1)CC2 ZINC000026825339 563035963 /nfs/dbraw/zinc/03/59/63/563035963.db2.gz VHBVBBDPSPCGOX-LJQANCHMSA-N 1 1 482.577 3.498 1 0 JGAFMO COc1cc2c(cc1OC)CN(C(=O)CC[N@H+]1CCC[C@@H](Oc3ccc4c(c3)OCO4)C1)CC2 ZINC000026829566 563036152 /nfs/dbraw/zinc/03/61/52/563036152.db2.gz MODBUKOBPMZQSG-OAQYLSRUSA-N 1 1 468.550 3.251 1 0 JGAFMO C[N@H+]1CCC[C@@H](NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996542 563054226 /nfs/dbraw/zinc/05/42/26/563054226.db2.gz ODSKKJCPOZPDDF-ZJSXRUAMSA-N 1 1 454.018 3.344 1 0 JGAFMO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N3CCCCC3)o1)C2 ZINC000028261846 563059451 /nfs/dbraw/zinc/05/94/51/563059451.db2.gz ABRPJZJYLLXGAB-MWZBAZNMSA-N 1 1 490.604 3.456 1 0 JGAFMO CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC[NH+]1CCOCC1 ZINC000028332620 563059717 /nfs/dbraw/zinc/05/97/17/563059717.db2.gz KPKIIICWHMMZAB-HSZRJFAPSA-N 1 1 488.028 3.063 1 0 JGAFMO CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[NH+]1CCOCC1 ZINC000028340124 563060302 /nfs/dbraw/zinc/06/03/02/563060302.db2.gz KPKIIICWHMMZAB-QHCPKHFHSA-N 1 1 488.028 3.063 1 0 JGAFMO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(Cc4noc(-c5ccc(F)cc5)n4)CC3)ccc2s1 ZINC000028456061 563064053 /nfs/dbraw/zinc/06/40/53/563064053.db2.gz VXOANQVYFPMBDV-LJQANCHMSA-N 1 1 483.569 3.351 1 0 JGAFMO C[N@H+]1CCC[C@H](C(=O)N2CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1 ZINC000028565937 563069461 /nfs/dbraw/zinc/06/94/61/563069461.db2.gz SUNFDEDXSUIBJX-KRWDZBQOSA-N 1 1 463.413 3.386 1 0 JGAFMO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](C/C=C/c4ccc(F)cc4)CC3)[C@H]1CO2 ZINC000028654963 563074346 /nfs/dbraw/zinc/07/43/46/563074346.db2.gz CVKQUGPVDVFRAT-HZXUXJRGSA-N 1 1 467.541 3.285 1 0 JGAFMO CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000028702090 563074529 /nfs/dbraw/zinc/07/45/29/563074529.db2.gz ZAZNACPXQYDTGI-QHCPKHFHSA-N 1 1 477.565 3.143 1 0 JGAFMO COc1ccc(O)c(C(=O)c2ccc(NC[C@@H]3CCC[NH2+]C[C@@H]3NC(=O)c3ccncc3)cc2)c1F ZINC000028770906 563079152 /nfs/dbraw/zinc/07/91/52/563079152.db2.gz MLTZJOCZZUFEDH-FPOVZHCZSA-N 1 1 492.551 3.376 1 0 JGAFMO NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc3cnccc32)c1F ZINC000028956079 563088342 /nfs/dbraw/zinc/08/83/42/563088342.db2.gz NAZGFTFVJXEZIV-UHFFFAOYSA-N 1 1 494.905 3.305 1 0 JGAFMO NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cnc3ccccc3c2)c1F ZINC000028956115 563088345 /nfs/dbraw/zinc/08/83/45/563088345.db2.gz SDHFAYFTMCYDOB-UHFFFAOYSA-N 1 1 494.905 3.305 1 0 JGAFMO CC(=O)c1sc(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975216 563090085 /nfs/dbraw/zinc/09/00/85/563090085.db2.gz XLRNYRPKEKOVGJ-QKNQBKEWSA-N 1 1 473.618 3.457 1 0 JGAFMO C[NH+]1CCN([C@@H](C(=O)NCc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 ZINC000028976570 563090230 /nfs/dbraw/zinc/09/02/30/563090230.db2.gz CPTCPJWETDOBEL-RUZDIDTESA-N 1 1 457.578 3.126 1 0 JGAFMO COc1ccc(CC[N@@H+](C)CCCN2CCc3ccc(OC)c(OC)c3CC2=O)cc1OC ZINC000029314181 563099873 /nfs/dbraw/zinc/09/98/73/563099873.db2.gz HODDNGGJDAUBQL-UHFFFAOYSA-N 1 1 456.583 3.213 1 0 JGAFMO COc1cc(OC)c(CC[N@@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)c(OC)c1 ZINC000029315661 563099977 /nfs/dbraw/zinc/09/99/77/563099977.db2.gz IDQOYZMMNHQNRT-UHFFFAOYSA-N 1 1 486.609 3.221 1 0 JGAFMO COc1ccc(NCC[N@@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029317741 563100073 /nfs/dbraw/zinc/10/00/73/563100073.db2.gz PJZBMHVEIOMWID-UHFFFAOYSA-N 1 1 471.598 3.082 1 0 JGAFMO CCCc1cc2c(nc(SCCC[NH+]3CCN(c4ccccc4OC)CC3)n(N)c2=O)s1 ZINC000034800926 563115454 /nfs/dbraw/zinc/11/54/54/563115454.db2.gz CVGKWZRJKVTSFD-UHFFFAOYSA-N 1 1 473.668 3.437 1 0 JGAFMO CC[C@@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCC[N@H+]23)cc1OC ZINC000036382426 563128011 /nfs/dbraw/zinc/12/80/11/563128011.db2.gz HZLOFTNUJWPYAH-ZKSZURHHSA-N 1 1 460.596 3.269 3 0 JGAFMO CC[C@@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCC[N@@H+]23)cc1OC ZINC000036382426 563128013 /nfs/dbraw/zinc/12/80/13/563128013.db2.gz HZLOFTNUJWPYAH-ZKSZURHHSA-N 1 1 460.596 3.269 3 0 JGAFMO COc1ccc2ncc(F)c(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038517882 563134976 /nfs/dbraw/zinc/13/49/76/563134976.db2.gz NYZLMSOMDMODPY-UHFFFAOYSA-N 1 1 452.530 3.345 1 0 JGAFMO COc1ccc(Cl)cc1N1CC[NH+](CCN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N=C2C)CC1 ZINC000040413571 563141208 /nfs/dbraw/zinc/14/12/08/563141208.db2.gz XBSVKIOQYVXNIB-DHIUTWEWSA-N 1 1 453.974 3.267 1 0 JGAFMO COc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000040422455 563141876 /nfs/dbraw/zinc/14/18/76/563141876.db2.gz NZGMILZJNCIQFE-UHFFFAOYSA-N 1 1 458.411 3.493 1 0 JGAFMO Nc1nc(N(CC[NH+]2CCN(c3ccc(F)cc3F)CC2)CC2CC2)cc2nc(-c3ccco3)nn21 ZINC000040891679 563153090 /nfs/dbraw/zinc/15/30/90/563153090.db2.gz UUUUCFGJWJWDEN-UHFFFAOYSA-N 1 1 494.550 3.283 1 0 JGAFMO C[N@H+]1CCC2(C1)CCN(C(=O)CCNC(=O)c1nc3ccccc3n1Cc1ccccc1)CC2 ZINC000040938504 563158544 /nfs/dbraw/zinc/15/85/44/563158544.db2.gz NEBCXDAIFKXQPK-UHFFFAOYSA-N 1 1 459.594 3.149 1 0 JGAFMO COc1cc2[nH+]c(N(C)Cc3cccc(I)c3)nc(N)c2cc1OC ZINC000045191470 563175893 /nfs/dbraw/zinc/17/58/93/563175893.db2.gz JKETUXGQDJDNOT-UHFFFAOYSA-N 1 1 450.280 3.470 1 0 JGAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 ZINC000045194889 563177319 /nfs/dbraw/zinc/17/73/19/563177319.db2.gz KLPFJZGVTJCNCG-VWLOTQADSA-N 1 1 474.561 3.078 1 0 JGAFMO COc1ccc(S(=O)(=O)N(CCC[NH+]2CCN(c3ccc(F)cc3)CC2)CC2CC2)cc1 ZINC000045367993 563193402 /nfs/dbraw/zinc/19/34/02/563193402.db2.gz XNQGQGPTDOGIFO-UHFFFAOYSA-N 1 1 461.603 3.447 1 0 JGAFMO CC(C)NC(=O)Cn1c(=O)c2cc(N3CCC[N@@H+](C)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058575343 563207589 /nfs/dbraw/zinc/20/75/89/563207589.db2.gz VAPHXTXJSXNLMP-UHFFFAOYSA-N 1 1 455.990 3.088 1 0 JGAFMO COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CC[NH+](C)CC1)NC2 ZINC000058574949 563207621 /nfs/dbraw/zinc/20/76/21/563207621.db2.gz GFWDPXHTWJXOEI-RUZDIDTESA-N 1 1 475.593 3.459 1 0 in-vitro JGAFMO CC[N@H+]1CCC[C@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000004118698 194379851 /nfs/dbraw/zinc/37/98/51/194379851.db2.gz CSYWLVQAURXLAK-TUACAJSNSA-N 1 1 453.558 3.353 1 0 JGAFMO Cn1c2ccccc2c2c1c(=O)n(C)cc2C(=O)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000058019292 195362839 /nfs/dbraw/zinc/36/28/39/195362839.db2.gz MYKDUMZYXWDHOO-UHFFFAOYSA-N 1 1 477.996 3.236 3 0 JGAFMO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2c3ccccc3oc2=O)CC1 ZINC000000592068 562918121 /nfs/dbraw/zinc/91/81/21/562918121.db2.gz SNRCFUVGNPSHNJ-UHFFFAOYSA-N 1 1 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ZINC000028384920 563063185 /nfs/dbraw/zinc/06/31/85/563063185.db2.gz IEZNVCXCZVZYRJ-LJQANCHMSA-N 1 1 483.569 3.351 1 0 JGAFMO COc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CC[N@@H+](C)C3)C2)s1 ZINC000028464293 563064888 /nfs/dbraw/zinc/06/48/88/563064888.db2.gz KDGZHRKBPISWRM-MSOLQXFVSA-N 1 1 456.612 3.326 1 0 JGAFMO CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CCN(Cc2ccc(OCCC[NH+](C)C)cc2)C1 ZINC000028475025 563065913 /nfs/dbraw/zinc/06/59/13/563065913.db2.gz GMHWKQWECFOZFE-UPVQGACJSA-N 1 1 484.641 3.145 1 0 JGAFMO C[N@H+]1CCC[C@@H](C(=O)N2CCN(c3nccc(OCc4ccc(Cl)cc4Cl)n3)CC2)C1 ZINC000028567888 563069945 /nfs/dbraw/zinc/06/99/45/563069945.db2.gz ABSGSZGHJIFBCI-MRXNPFEDSA-N 1 1 464.397 3.353 1 0 JGAFMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028640739 563072309 /nfs/dbraw/zinc/07/23/09/563072309.db2.gz BTRRUKAWLHIOMQ-NRFANRHFSA-N 1 1 466.557 3.262 1 0 JGAFMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(OC)c1)c2=O ZINC000028641145 563072428 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563141762 /nfs/dbraw/zinc/14/17/62/563141762.db2.gz RNPCOHCWKNMBRI-HSZRJFAPSA-N 1 1 488.588 3.451 1 0 JGAFMO COc1cc2c(cc1OCC[N@@H+](C)CCO)ncc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040933192 563156779 /nfs/dbraw/zinc/15/67/79/563156779.db2.gz LMFNTPHSFMIWNQ-UHFFFAOYSA-N 1 1 462.909 3.181 1 0 JGAFMO COc1ccc(CN2CC[NH+](C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1OC ZINC000040951667 563159638 /nfs/dbraw/zinc/15/96/38/563159638.db2.gz CLORKDASFCJXBR-BJKOFHAPSA-N 1 1 499.652 3.318 1 0 JGAFMO O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1 ZINC000040953329 563160159 /nfs/dbraw/zinc/16/01/59/563160159.db2.gz IZOHFCRCMJBTBF-YSAQZOOCSA-N 1 1 497.595 3.303 1 0 JGAFMO CCC[N@@H+](CCN1CCN(C(=O)c2n[nH]c3ccccc32)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043122593 563167703 /nfs/dbraw/zinc/16/77/03/563167703.db2.gz FWNRTOASMIUOIB-OAQYLSRUSA-N 1 1 461.610 3.296 1 0 JGAFMO CCC[N@H+](CCN1CCN(C(=O)c2[nH]nc3ccccc32)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043122593 563167704 /nfs/dbraw/zinc/16/77/04/563167704.db2.gz FWNRTOASMIUOIB-OAQYLSRUSA-N 1 1 461.610 3.296 1 0 JGAFMO CCC[N@@H+](CCN1CCN(C(=O)c2[nH]nc3ccccc32)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043122593 563167705 /nfs/dbraw/zinc/16/77/05/563167705.db2.gz FWNRTOASMIUOIB-OAQYLSRUSA-N 1 1 461.610 3.296 1 0 JGAFMO CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000045484102 563195295 /nfs/dbraw/zinc/19/52/95/563195295.db2.gz VJGYEDILSGGSMK-NUINQRJCSA-N 1 1 476.573 3.090 1 0 in-vivo JGAFMO Cc1cc([C@@H](OC[C@H](O)C[N@@H+](C)CCO)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049049371 563199692 /nfs/dbraw/zinc/19/96/92/563199692.db2.gz BTPJNCWBMMFXIR-GCJKJVERSA-N 1 1 460.372 3.092 1 0 JGAFMO CCc1[nH+]c2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CC)CCOC ZINC000061898595 563209919 /nfs/dbraw/zinc/20/99/19/563209919.db2.gz LUUYGBXLDMDURV-UHFFFAOYSA-N 1 1 467.570 3.089 3 0 JGAFMO Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@H](C(=O)NCCCN2CCOCC2)C1 ZINC000004078296 194375582 /nfs/dbraw/zinc/37/55/82/194375582.db2.gz UFURVUSIFJQYLT-FQEVSTJZSA-N 1 1 461.006 3.354 3 0 JGAFMO CC[N@H+]1C[C@]2(C)CC[C@@H](OC)[C@]34[C@H]1[C@H]([C@@H](OC(=O)c1ccccc1)[C@@H]32)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2 ZINC000095909751 560057797 /nfs/dbraw/zinc/05/77/97/560057797.db2.gz XVVZJDDPRFFKTQ-RTMHQBQJSA-N 1 1 495.616 3.050 1 0 biogenic,in-vitro JGAFMO CNC(=[NH2+])N[C@@](C)(CCCC(=O)C=C(O)CCc1ccc(O)c(OC)c1)Cc1ccc(O)cc1 ZINC000085627172 560068805 /nfs/dbraw/zinc/06/88/05/560068805.db2.gz FZVGPPPFHQXHQM-SANMLTNESA-N 1 1 469.582 3.483 1 0 biogenic,in-vitro JGAFMO Cn1cc(C2=C(c3c4ccccc4n4c3C[C@H]3C[N@@H+](C)C[C@@H]3C4)C(=O)NC2=O)c2ccccc21 ZINC000000604657 562918582 /nfs/dbraw/zinc/91/85/82/562918582.db2.gz SAYMBMAHSBYKKR-DLBZAZTESA-N 1 1 450.542 3.434 1 0 in-vivo JGAFMO O=C(CNC(=O)c1cccc(Br)c1)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000003638828 562927469 /nfs/dbraw/zinc/92/74/69/562927469.db2.gz CYWPPUUVWBYSFX-GOSISDBHSA-N 1 1 450.764 3.223 1 0 JGAFMO O=C(CNC(=O)c1cccc(Br)c1)N[C@@H]1CC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000003638828 562927471 /nfs/dbraw/zinc/92/74/71/562927471.db2.gz CYWPPUUVWBYSFX-GOSISDBHSA-N 1 1 450.764 3.223 1 0 JGAFMO CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC(C)=O)C[C@H]2[N@H+](C)CC[C@]513 ZINC000004172320 562932634 /nfs/dbraw/zinc/93/26/34/562932634.db2.gz LFYBMMHFJIAKFE-MTWWXGLVSA-N 1 1 453.579 3.383 1 0 in-man JGAFMO Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCC[N@@H+]3CCCC[C@@H]3C)cc1CC2 ZINC000009441736 562956213 /nfs/dbraw/zinc/95/62/13/562956213.db2.gz QAYJVAKNRUACCA-SFHVURJKSA-N 1 1 467.614 3.167 3 0 JGAFMO C[C@@H]1CCCC[N@H+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009831266 562956977 /nfs/dbraw/zinc/95/69/77/562956977.db2.gz QTWPJCLMVBRJFW-HXUWFJFHSA-N 1 1 472.593 3.016 3 0 JGAFMO COc1cc2ncn([C@H]3CCC[N@@H+](CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558913 562974506 /nfs/dbraw/zinc/97/45/06/562974506.db2.gz UORGBTFRDPICBG-KRWDZBQOSA-N 1 1 467.522 3.248 1 0 JGAFMO COC(=O)c1cc2c(ccc3c2O[C@@H](C[NH+]2CCC(n4c(=O)[nH]c5ccccc54)CC2)CO3)[nH]1 ZINC000013726426 562984896 /nfs/dbraw/zinc/98/48/96/562984896.db2.gz BBLSPFIVZYOCKM-INIZCTEOSA-N 1 1 462.506 3.074 1 0 JGAFMO CCc1ccc[nH+]c1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013801176 562993961 /nfs/dbraw/zinc/99/39/61/562993961.db2.gz XGLHQQJIAXWDRG-UHFFFAOYSA-N 1 1 455.584 3.238 1 0 JGAFMO Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)[NH+](C)C ZINC000013802639 562994518 /nfs/dbraw/zinc/99/45/18/562994518.db2.gz PRLDSOUJDJOOFI-ZEQRLZLVSA-N 1 1 451.611 3.350 1 0 JGAFMO C[NH+]1CCN(C(=O)CN2c3ccccc3CC[C@H](NC(=O)Nc3cccc4ccccc43)C2=O)CC1 ZINC000013899108 563004409 /nfs/dbraw/zinc/00/44/09/563004409.db2.gz NOWQBQBDJXCZIK-DEOSSOPVSA-N 1 1 485.588 3.083 1 0 JGAFMO CC(C)C(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1 ZINC000014961911 563008464 /nfs/dbraw/zinc/00/84/64/563008464.db2.gz QDDYTSPHESIQJC-HSZRJFAPSA-N 1 1 456.568 3.388 1 0 JGAFMO CC[C@H]1C[N@@H+]2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@@]1(O)NCCc2cc(O)c(OC)cc21 ZINC000015150988 563011337 /nfs/dbraw/zinc/01/13/37/563011337.db2.gz IIFHKWNCTVOSKL-OKGGWNPJSA-N 1 1 468.594 3.441 1 0 in-vitro JGAFMO CC[C@H]1C[N@H+]2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@@]1(O)NCCc2cc(O)c(OC)cc21 ZINC000015150988 563011338 /nfs/dbraw/zinc/01/13/38/563011338.db2.gz IIFHKWNCTVOSKL-OKGGWNPJSA-N 1 1 468.594 3.441 1 0 in-vitro JGAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)C1C(=O)OCC ZINC000017529862 563014235 /nfs/dbraw/zinc/01/42/35/563014235.db2.gz RNBFWIAQXHEEHD-CYPIEHHNSA-N 1 1 470.522 3.241 1 0 JGAFMO O[C@H](Cn1cnc(-n2cccc2)c2ncnc1-2)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022937614 563019243 /nfs/dbraw/zinc/01/92/43/563019243.db2.gz LLEPRCZBXYDJTE-VWLOTQADSA-N 1 1 493.615 3.337 1 0 JGAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC ZINC000025963946 563020624 /nfs/dbraw/zinc/02/06/24/563020624.db2.gz XXAGUBHEBANERG-VMPITWQZSA-N 1 1 453.930 3.245 1 0 JGAFMO Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C)NC(=O)C(CC(C)C)(CC(C)C)C2 ZINC000026008411 563021699 /nfs/dbraw/zinc/02/16/99/563021699.db2.gz DAPPCXAQRDCMPG-UHFFFAOYSA-N 1 1 467.614 3.332 1 0 JGAFMO CCOCc1cnc(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH]1 ZINC000026015849 563021882 /nfs/dbraw/zinc/02/18/82/563021882.db2.gz XHJOOCZRTHBEQS-OAQYLSRUSA-N 1 1 455.555 3.202 1 0 JGAFMO [NH3+][C@@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026575911 563030490 /nfs/dbraw/zinc/03/04/90/563030490.db2.gz BSLIFHYKMHFYPS-RUZDIDTESA-N 1 1 492.631 3.352 1 0 JGAFMO O[C@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000026576440 563030585 /nfs/dbraw/zinc/03/05/85/563030585.db2.gz YQIXIIDYRMCPGW-NRFANRHFSA-N 1 1 491.599 3.366 1 0 JGAFMO CCN(CC)CC[NH2+][C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000026735914 563034436 /nfs/dbraw/zinc/03/44/36/563034436.db2.gz FZNHASOXRIWQTP-LVEBQJTPSA-N 1 1 498.576 3.045 1 0 JGAFMO C[NH+]1CCN(C(=O)CN2c3ccccc3CC[C@@H](NC(=O)Nc3cccc4ccccc43)C2=O)CC1 ZINC000027988960 563053919 /nfs/dbraw/zinc/05/39/19/563053919.db2.gz NOWQBQBDJXCZIK-XMMPIXPASA-N 1 1 485.588 3.083 1 0 JGAFMO C[N@H+]1CCC[C@@H](C(=O)N2CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1 ZINC000028565935 563069456 /nfs/dbraw/zinc/06/94/56/563069456.db2.gz SUNFDEDXSUIBJX-QGZVFWFLSA-N 1 1 463.413 3.386 1 0 JGAFMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028640148 563072206 /nfs/dbraw/zinc/07/22/06/563072206.db2.gz JDFOMLUWOMEVIP-LJQANCHMSA-N 1 1 468.985 3.386 1 0 JGAFMO CC(=O)C1=NN(c2ccccc2F)C[C@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1 ZINC000028953505 563087956 /nfs/dbraw/zinc/08/79/56/563087956.db2.gz AFUQYGWPKAMIBT-AREMUKBSSA-N 1 1 450.558 3.473 1 0 JGAFMO O=C(CNC(=O)c1cccc(OC(F)(F)F)c1)N[C@@H]1CC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000029125328 563094583 /nfs/dbraw/zinc/09/45/83/563094583.db2.gz ABSDATGZYRKKAQ-QGZVFWFLSA-N 1 1 455.864 3.359 1 0 JGAFMO O=C(CNC(=O)c1cccc(OC(F)(F)F)c1)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000029125328 563094584 /nfs/dbraw/zinc/09/45/84/563094584.db2.gz ABSDATGZYRKKAQ-QGZVFWFLSA-N 1 1 455.864 3.359 1 0 JGAFMO COc1ccc2cc([C@@H](C)C(=O)OCCCCOC(=O)CC[NH+]3CCN(C)CC3)ccc2c1 ZINC000029252240 563099685 /nfs/dbraw/zinc/09/96/85/563099685.db2.gz BEHVSOXQVJORNC-HXUWFJFHSA-N 1 1 456.583 3.456 1 0 JGAFMO COc1cc2[nH+]c(N3CCN(c4ccnc(Oc5ccccc5)n4)CC3)nc(N)c2cc1OC ZINC000029477067 563104908 /nfs/dbraw/zinc/10/49/08/563104908.db2.gz MCHCYKBJGPVHJQ-UHFFFAOYSA-N 1 1 459.510 3.138 1 0 JGAFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3ccco3)oc21 ZINC000034377238 563113404 /nfs/dbraw/zinc/11/34/04/563113404.db2.gz MLTPOKBLQPEELP-HXUWFJFHSA-N 1 1 469.925 3.473 1 0 JGAFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3ccco3)oc21 ZINC000034377238 563113405 /nfs/dbraw/zinc/11/34/05/563113405.db2.gz MLTPOKBLQPEELP-HXUWFJFHSA-N 1 1 469.925 3.473 1 0 JGAFMO CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCC[N@H+]23)cc1OC ZINC000036382337 563127923 /nfs/dbraw/zinc/12/79/23/563127923.db2.gz SOQRWDYRWJEHSQ-KTIHBUSBSA-N 1 1 460.596 3.271 3 0 JGAFMO CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCC[N@@H+]23)cc1OC ZINC000036382337 563127925 /nfs/dbraw/zinc/12/79/25/563127925.db2.gz SOQRWDYRWJEHSQ-KTIHBUSBSA-N 1 1 460.596 3.271 3 0 JGAFMO CC[C@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCC[N@H+]23)cc1OC ZINC000036386520 563128904 /nfs/dbraw/zinc/12/89/04/563128904.db2.gz FHGGRNCMCXQCAM-LYSDQVGKSA-N 1 1 460.596 3.269 3 0 JGAFMO CC[C@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCC[N@@H+]23)cc1OC ZINC000036386520 563128905 /nfs/dbraw/zinc/12/89/05/563128905.db2.gz FHGGRNCMCXQCAM-LYSDQVGKSA-N 1 1 460.596 3.269 3 0 JGAFMO COc1ccccc1C(=O)NN1CC[NH+](CCc2c(C)[nH]c3cc(OC)c(OC)cc32)CC1 ZINC000039219500 563136462 /nfs/dbraw/zinc/13/64/62/563136462.db2.gz BCSNONQQTJCUTC-UHFFFAOYSA-N 1 1 452.555 3.007 1 0 JGAFMO COc1ccc(Cl)cc1N1CC[NH+](CCN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N=C2C)CC1 ZINC000040413568 563141204 /nfs/dbraw/zinc/14/12/04/563141204.db2.gz XBSVKIOQYVXNIB-GOTSBHOMSA-N 1 1 453.974 3.267 1 0 JGAFMO CCOc1ccccc1N1CC[NH+](C[C@H](O)CNC(=O)c2cccnc2Oc2ccc(C)cc2)CC1 ZINC000040422202 563141887 /nfs/dbraw/zinc/14/18/87/563141887.db2.gz QHSLISDOIAFQGA-JOCHJYFZSA-N 1 1 490.604 3.494 1 0 JGAFMO O=C(/C=C/c1ccccc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532 ZINC000040567404 563146109 /nfs/dbraw/zinc/14/61/09/563146109.db2.gz TVWVBXRDSKZYBU-QGCOSWPOSA-N 1 1 470.569 3.363 1 0 JGAFMO OC[C@@]1(CCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H](O5)[C@@H]1O ZINC000040632546 563147114 /nfs/dbraw/zinc/14/71/14/563147114.db2.gz AJXMTKLZLXSIHZ-ZFHMGVMGSA-N 1 1 461.602 3.424 1 0 JGAFMO C[N@@H+](CC1CCN(C(=O)OC(C)(C)C)CC1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040914737 563155273 /nfs/dbraw/zinc/15/52/73/563155273.db2.gz XDQYNLFECQDMDS-HSZRJFAPSA-N 1 1 465.545 3.023 1 0 JGAFMO CCOc1ccccc1N1CC[NH+](C[C@H](O)CNC(=O)c2cccnc2Oc2ccccc2C)CC1 ZINC000040943191 563159040 /nfs/dbraw/zinc/15/90/40/563159040.db2.gz MCNJORHFJCOYTK-JOCHJYFZSA-N 1 1 490.604 3.494 1 0 JGAFMO O=C(NCCN1CCC[N@@H+](C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1 ZINC000040951657 563159700 /nfs/dbraw/zinc/15/97/00/563159700.db2.gz RNPCOHCWKNMBRI-QHCPKHFHSA-N 1 1 488.588 3.451 1 0 JGAFMO COc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000040957877 563161181 /nfs/dbraw/zinc/16/11/81/563161181.db2.gz XWNDUMNTUWHBSF-UHFFFAOYSA-N 1 1 457.518 3.205 1 0 JGAFMO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5oc(=O)[nH]c5cc4F)CC3)c2c1 ZINC000045189110 563175088 /nfs/dbraw/zinc/17/50/88/563175088.db2.gz GKQGXTILNJOZBY-QHCPKHFHSA-N 1 1 466.513 3.105 1 0 JGAFMO COc1ccccc1N1CC[NH+](C[C@H](O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000045287346 563184207 /nfs/dbraw/zinc/18/42/07/563184207.db2.gz IBICLESDPXEYIU-SANMLTNESA-N 1 1 485.628 3.397 1 0 JGAFMO CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CC[N@@H+](CCCCO[N+](=O)[O-])CC2)cc1 ZINC000045374393 563194075 /nfs/dbraw/zinc/19/40/75/563194075.db2.gz QRCQUEDVIMEIAY-UHFFFAOYSA-N 1 1 488.488 3.372 1 0 JGAFMO COc1ccccc1N1CC[NH+](C[C@H](O)CNC(=O)c2cccnc2Sc2ccccc2)CC1 ZINC000045484172 563195335 /nfs/dbraw/zinc/19/53/35/563195335.db2.gz GJDGZIQAXPZEQR-HXUWFJFHSA-N 1 1 478.618 3.154 1 0 JGAFMO Cc1ccc(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)s1 ZINC000045498365 563196187 /nfs/dbraw/zinc/19/61/87/563196187.db2.gz UNWOZKZPSHXYML-SFHVURJKSA-N 1 1 456.547 3.135 1 0 JGAFMO CN1CC[NH+](Cc2ccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)cc2)CC1 ZINC000049018610 563197476 /nfs/dbraw/zinc/19/74/76/563197476.db2.gz RISBISCHGLDTQD-UHFFFAOYSA-N 1 1 452.584 3.006 1 0 JGAFMO Cc1cc([C@H](OC[C@H](O)C[N@@H+](C)CCO)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049049367 563199671 /nfs/dbraw/zinc/19/96/71/563199671.db2.gz BTPJNCWBMMFXIR-XMSQKQJNSA-N 1 1 460.372 3.092 1 0 JGAFMO O=C(C1CC[NH+](Cc2ccncc2Cl)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000058592366 563208208 /nfs/dbraw/zinc/20/82/08/563208208.db2.gz IRHFYMJXRQFZOO-UHFFFAOYSA-N 1 1 453.974 3.454 1 0 JGAFMO