smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000001372338 194106145 /nfs/dbraw/zinc/10/61/45/194106145.db2.gz LPEVUOCRHJVJLQ-UHFFFAOYSA-N 1 2 498.978 3.925 10 0 JHAELO O=C(NCc1ccc(F)cc1)c1ccc2cc[nH+]c(N3CCN(C(=O)c4ccco4)CC3)c2c1 ZINC000065002589 526673907 /nfs/dbraw/zinc/67/39/07/526673907.db2.gz NDWRRXNNLVQGIW-UHFFFAOYSA-N 1 2 458.493 3.859 10 0 JHAELO CSc1cccc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)c1 ZINC000064761567 569626183 /nfs/dbraw/zinc/62/61/83/569626183.db2.gz LARQJUMYNMZQIY-UHFFFAOYSA-N 1 2 459.579 3.514 10 0 JHAELO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc(C)n(C)n3)CC2)OCc2ccc(C)cc2)c1 ZINC000034915553 569671834 /nfs/dbraw/zinc/67/18/34/569671834.db2.gz YMKFCQPDDGKNRP-AREMUKBSSA-N 1 2 462.594 3.761 10 0 JHAELO COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000009596631 194795423 /nfs/dbraw/zinc/79/54/23/194795423.db2.gz MILDETNIXCUNPD-AREMUKBSSA-N 1 2 497.599 3.897 10 0 JHAELO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc(OCC)cc1 ZINC000020932315 195251501 /nfs/dbraw/zinc/25/15/01/195251501.db2.gz IZNHLBIQQODUKD-OAQYLSRUSA-N 1 2 456.539 3.594 10 0 JHAELO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc(OCC)cc1 ZINC000020932315 195251504 /nfs/dbraw/zinc/25/15/04/195251504.db2.gz IZNHLBIQQODUKD-OAQYLSRUSA-N 1 2 456.539 3.594 10 0 JHAELO O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@H]1CCCO1 ZINC000020272203 526734129 /nfs/dbraw/zinc/73/41/29/526734129.db2.gz DJBJWQPNMITKFP-RUZDIDTESA-N 1 2 475.589 3.767 10 0 JHAELO CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000001589576 553979851 /nfs/dbraw/zinc/97/98/51/553979851.db2.gz WZSATTMCUDKXNP-SLSDLSHTSA-N 1 2 455.507 3.645 10 0 JHAELO CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000001587935 553979916 /nfs/dbraw/zinc/97/99/16/553979916.db2.gz NCKUASWULOOIHH-GNKBHMEESA-N 1 2 469.534 3.948 10 0 JHAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)C[N@@H+]1Cc1cc(C)ccc1C ZINC000055042039 569590510 /nfs/dbraw/zinc/59/05/10/569590510.db2.gz GAVNWPMLHWIXPU-NOZRDPDXSA-N 1 2 460.578 3.652 10 0 JHAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)C[N@H+]1Cc1cc(C)ccc1C ZINC000055042039 569590511 /nfs/dbraw/zinc/59/05/11/569590511.db2.gz GAVNWPMLHWIXPU-NOZRDPDXSA-N 1 2 460.578 3.652 10 0 JHAELO CCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000034829633 569663124 /nfs/dbraw/zinc/66/31/24/569663124.db2.gz UKAGGTRJSWWSGI-CJAUYULYSA-N 1 2 455.624 3.564 10 0 JHAELO CCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000034829633 569663126 /nfs/dbraw/zinc/66/31/26/569663126.db2.gz UKAGGTRJSWWSGI-CJAUYULYSA-N 1 2 455.624 3.564 10 0 JHAELO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000035769482 569710551 /nfs/dbraw/zinc/71/05/51/569710551.db2.gz STJXIZWPHJYTFR-UHFFFAOYSA-N 1 2 450.608 3.812 10 0 JHAELO CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000248317524 570077437 /nfs/dbraw/zinc/07/74/37/570077437.db2.gz NCKUASWULOOIHH-USZFVNFHSA-N 1 2 469.534 3.948 10 0 JHAELO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(C)c(C)c3c2)C[N@@H+]1Cc1cc(C)c(OC)cc1C ZINC000014987231 523788756 /nfs/dbraw/zinc/78/87/56/523788756.db2.gz KMVDEPUHGLJRHC-URXFXBBRSA-N 1 2 463.578 3.956 10 0 JHAELO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(C)c(C)c3c2)C[N@H+]1Cc1cc(C)c(OC)cc1C ZINC000014987231 523788764 /nfs/dbraw/zinc/78/87/64/523788764.db2.gz KMVDEPUHGLJRHC-URXFXBBRSA-N 1 2 463.578 3.956 10 0 JHAELO Cc1ccc2c(c1Br)C(=O)C(=O)N2CN1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033561573 526222111 /nfs/dbraw/zinc/22/21/11/526222111.db2.gz LNXYJPDREGBHPT-YVMONPNESA-N 1 2 454.368 3.575 10 0 JHAELO C[C@@H](C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2ccsc21 ZINC000263616800 570173054 /nfs/dbraw/zinc/17/30/54/570173054.db2.gz KOXUCGDTOYESQN-ZDUSSCGKSA-N 1 2 486.450 3.805 10 0 JHAELO COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4[nH]c5ccc(Cl)cc5[nH+]4)C3)CC2)c1 ZINC000033071385 526150385 /nfs/dbraw/zinc/15/03/85/526150385.db2.gz YANKWSJVTCTLQA-QGZVFWFLSA-N 1 2 453.974 3.790 10 0 JHAELO COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4[nH]c5ccc(Cl)cc5[nH+]4)C3)CC2)c1 ZINC000033071387 526151164 /nfs/dbraw/zinc/15/11/64/526151164.db2.gz YANKWSJVTCTLQA-KRWDZBQOSA-N 1 2 453.974 3.790 10 0 JHAELO C[NH+]1CCN(C(=O)c2cnn(-c3cccc(F)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020576085 555830752 /nfs/dbraw/zinc/83/07/52/555830752.db2.gz RCTGDEPBJGHDKR-UHFFFAOYSA-N 1 2 471.577 3.514 10 0 JHAELO CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000248240458 570076628 /nfs/dbraw/zinc/07/66/28/570076628.db2.gz AYIQTEGLGSNULP-DPZBCOQUSA-N 1 2 499.560 3.957 10 0 JHAELO COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000009596630 194795393 /nfs/dbraw/zinc/79/53/93/194795393.db2.gz MILDETNIXCUNPD-SANMLTNESA-N 1 2 497.599 3.897 10 0 JHAELO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CC(C)C)c1cccc(C)c1 ZINC000009968928 195042010 /nfs/dbraw/zinc/04/20/10/195042010.db2.gz NZGGWUWNUXULKA-UHFFFAOYSA-N 1 2 488.636 3.974 10 0 JHAELO CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CC(C)C)c1cccc(C)c1 ZINC000009968928 195042012 /nfs/dbraw/zinc/04/20/12/195042012.db2.gz NZGGWUWNUXULKA-UHFFFAOYSA-N 1 2 488.636 3.974 10 0 JHAELO O=C1c2cccc(N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)c2C(=O)N1CCn1cccn1 ZINC000014991820 527126056 /nfs/dbraw/zinc/12/60/56/527126056.db2.gz LFDNHRZAMFLSJM-UHFFFAOYSA-N 1 2 483.494 3.520 10 0 JHAELO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccco3)C2)cc1 ZINC000012055271 555898195 /nfs/dbraw/zinc/89/81/95/555898195.db2.gz ZCTUGQZHZLWZHN-PKTZIBPZSA-N 1 2 462.575 3.988 10 0 JHAELO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccco3)C2)cc1 ZINC000012055271 555898198 /nfs/dbraw/zinc/89/81/98/555898198.db2.gz ZCTUGQZHZLWZHN-PKTZIBPZSA-N 1 2 462.575 3.988 10 0 JHAELO CN1C(=O)[C@@]23CCCC[N@@H+]2C[C@@]12C[C@]1(c4ccc5c(c4NC1=O)OC=CC(C)(C)O5)C(C)(C)[C@@H]2C3 ZINC000017125173 556220921 /nfs/dbraw/zinc/22/09/21/556220921.db2.gz KYKUTNUWXQVSSU-ZALBMCOMSA-N 1 2 477.605 3.825 10 0 JHAELO CN1C(=O)[C@@]23CCCC[N@H+]2C[C@@]12C[C@]1(c4ccc5c(c4NC1=O)OC=CC(C)(C)O5)C(C)(C)[C@@H]2C3 ZINC000017125173 556220923 /nfs/dbraw/zinc/22/09/23/556220923.db2.gz KYKUTNUWXQVSSU-ZALBMCOMSA-N 1 2 477.605 3.825 10 0 JHAELO O=C(C[NH+]1CCN(c2ccccc2)CC1)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccnc1 ZINC000017196153 563013661 /nfs/dbraw/zinc/01/36/61/563013661.db2.gz LDUINWUBBPJMRQ-MUUNZHRXSA-N 1 2 451.574 3.859 10 0 JHAELO COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000019865301 523741962 /nfs/dbraw/zinc/74/19/62/523741962.db2.gz SUHDGGCSCRAYNW-UHFFFAOYSA-N 1 2 459.550 3.784 10 0 JHAELO COc1cc2nc(N3CCN(c4cccc[nH+]4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC ZINC000009831137 555532418 /nfs/dbraw/zinc/53/24/18/555532418.db2.gz FKZYWKMMZXCFTO-UHFFFAOYSA-N 1 2 467.533 3.683 10 0 JHAELO CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@@]1(C)[NH+]1CCCC1)OCO3 ZINC000028617302 556337174 /nfs/dbraw/zinc/33/71/74/556337174.db2.gz NCKUASWULOOIHH-KYPHJKQUSA-N 1 2 469.534 3.948 10 0 JHAELO CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000004397682 554477213 /nfs/dbraw/zinc/47/72/13/554477213.db2.gz ZRDRXBHVGVGLEY-USZFVNFHSA-N 1 2 452.551 3.997 10 0 JHAELO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc(C)n(C)n3)CC2)OCc2ccc(C)cc2)c1 ZINC000034915552 569671867 /nfs/dbraw/zinc/67/18/67/569671867.db2.gz YMKFCQPDDGKNRP-SANMLTNESA-N 1 2 462.594 3.761 10 0 JHAELO CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000248322828 570077586 /nfs/dbraw/zinc/07/75/86/570077586.db2.gz WZSATTMCUDKXNP-HWBMXIPRSA-N 1 2 455.507 3.645 10 0 JHAELO Cc1cc(C(=O)N2CCC3(C[C@H]3C(=O)NCCCn3cc[nH+]c3)CC2)c2ccc(C)c(C)c2n1 ZINC000012245390 526241593 /nfs/dbraw/zinc/24/15/93/526241593.db2.gz CKZIWCHLILDNJE-QHCPKHFHSA-N 1 2 459.594 3.805 10 0 JHAELO COC(=O)c1sc2nc(C[N@@H+]3CCOc4ccccc4C3)ccc2c1NC(=O)[C@H]1CCCO1 ZINC000064137351 569616315 /nfs/dbraw/zinc/61/63/15/569616315.db2.gz GNWZBPLISBJMMG-LJQANCHMSA-N 1 2 467.547 3.595 10 0 JHAELO COC(=O)c1sc2nc(C[N@H+]3CCOc4ccccc4C3)ccc2c1NC(=O)[C@H]1CCCO1 ZINC000064137351 569616317 /nfs/dbraw/zinc/61/63/17/569616317.db2.gz GNWZBPLISBJMMG-LJQANCHMSA-N 1 2 467.547 3.595 10 0 JHAELO CCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000169680482 569870679 /nfs/dbraw/zinc/87/06/79/569870679.db2.gz UKAGGTRJSWWSGI-AVRWGWEMSA-N 1 2 455.624 3.564 10 0 JHAELO CCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000169680482 569870680 /nfs/dbraw/zinc/87/06/80/569870680.db2.gz UKAGGTRJSWWSGI-AVRWGWEMSA-N 1 2 455.624 3.564 10 0 JHAELO COc1ccc(CCNC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000036255659 523965542 /nfs/dbraw/zinc/96/55/42/523965542.db2.gz ADJKPZPBUMHJAN-RUZDIDTESA-N 1 2 485.575 3.649 10 0 JHAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccc(Cl)c(OC)c2)cc1OC ZINC000020259077 524012423 /nfs/dbraw/zinc/01/24/23/524012423.db2.gz YIIUKLYCAMUPOA-UHFFFAOYSA-N 1 2 480.030 3.897 10 0 JHAELO OC[C@@H]1O[C@H](C[NH+](Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCc3ccccc3C2)[C@@H]1O ZINC000020464698 555791383 /nfs/dbraw/zinc/79/13/83/555791383.db2.gz BRWJYTKTHLVCTC-GIFPIDKJSA-N 1 2 494.582 3.515 10 0 biogenic JHAELO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cc(C)nc4c(C)cccc24)CCO3)CC1 ZINC000020994529 195263501 /nfs/dbraw/zinc/26/35/01/195263501.db2.gz QMHGOMZGMFHNQX-UHFFFAOYSA-N 1 2 472.589 3.551 10 0 JHAELO CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000058022624 195362854 /nfs/dbraw/zinc/36/28/54/195362854.db2.gz XNFVLSYWYQYBAE-UHFFFAOYSA-N 1 2 461.562 3.683 10 0 JHAELO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc(OCC)cc1 ZINC000020932308 195251486 /nfs/dbraw/zinc/25/14/86/195251486.db2.gz IZNHLBIQQODUKD-NRFANRHFSA-N 1 2 456.539 3.594 10 0 JHAELO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc(OCC)cc1 ZINC000020932308 195251488 /nfs/dbraw/zinc/25/14/88/195251488.db2.gz IZNHLBIQQODUKD-NRFANRHFSA-N 1 2 456.539 3.594 10 0 JHAELO CC(C)Cc1cc(C(=O)N2CCOc3ccc(CN4CC[NH+](Cc5ccccn5)CC4)cc3C2)no1 ZINC000020453794 519428319 /nfs/dbraw/zinc/42/83/19/519428319.db2.gz AFRXWBRYIAZQFL-UHFFFAOYSA-N 1 2 489.620 3.621 10 0 JHAELO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014886202 521781576 /nfs/dbraw/zinc/78/15/76/521781576.db2.gz VCLHLMVAUAIFOV-LJQANCHMSA-N 1 2 494.510 3.660 10 0 JHAELO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@@H+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014886202 521781590 /nfs/dbraw/zinc/78/15/90/521781590.db2.gz VCLHLMVAUAIFOV-LJQANCHMSA-N 1 2 494.510 3.660 10 0 JHAELO COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014886199 521782199 /nfs/dbraw/zinc/78/21/99/521782199.db2.gz VCLHLMVAUAIFOV-IBGZPJMESA-N 1 2 494.510 3.660 10 0 JHAELO COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CC[N@@H+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014886199 521782208 /nfs/dbraw/zinc/78/22/08/521782208.db2.gz VCLHLMVAUAIFOV-IBGZPJMESA-N 1 2 494.510 3.660 10 0 JHAELO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1)C[C@@H](O)COC(C)C ZINC000036206444 523777349 /nfs/dbraw/zinc/77/73/49/523777349.db2.gz YVNOKVIZNDIUJW-GOSISDBHSA-N 1 2 459.612 3.503 10 0 JHAELO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1)C[C@@H](O)COC(C)C ZINC000036206444 523777356 /nfs/dbraw/zinc/77/73/56/523777356.db2.gz YVNOKVIZNDIUJW-GOSISDBHSA-N 1 2 459.612 3.503 10 0 JHAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccc(Cl)c(OC)c2)cc1 ZINC000020248547 555742769 /nfs/dbraw/zinc/74/27/69/555742769.db2.gz HXWSOUIXZFCDKL-UHFFFAOYSA-N 1 2 450.004 3.888 10 0 JHAELO O=C(c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020664212 195197366 /nfs/dbraw/zinc/19/73/66/195197366.db2.gz MPXILCZMNGOXHQ-UHFFFAOYSA-N 1 2 479.577 3.535 10 0 JHAELO COC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=S)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033470860 521751503 /nfs/dbraw/zinc/75/15/03/521751503.db2.gz PNIJYFOSFQWDHB-FLIBITNWSA-N 1 2 486.663 3.573 10 0 JHAELO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@@H+](Cc1coc3ccc(C)cc3c1=O)CCO2 ZINC000011980888 562958165 /nfs/dbraw/zinc/95/81/65/562958165.db2.gz PVTGXSAQMHHZPY-QHCPKHFHSA-N 1 2 462.546 3.633 10 0 JHAELO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@H+](Cc1coc3ccc(C)cc3c1=O)CCO2 ZINC000011980888 562958166 /nfs/dbraw/zinc/95/81/66/562958166.db2.gz PVTGXSAQMHHZPY-QHCPKHFHSA-N 1 2 462.546 3.633 10 0 JHAELO COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)NC3=[NH+]CCS3)C2=O)cc1OC ZINC000026779767 556261801 /nfs/dbraw/zinc/26/18/01/556261801.db2.gz NXUREKIKYQSGJW-GHRIWEEISA-N 1 2 479.649 3.684 10 0 JHAELO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2nc4ccccc4[nH]2)cn3C2CC2)CC1 ZINC000051364294 569852131 /nfs/dbraw/zinc/85/21/31/569852131.db2.gz XJBHZUZFJYISDL-UHFFFAOYSA-N 1 2 489.551 3.851 10 0 JHAELO COC(=O)C[C@H]([NH2+]C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1)C(=O)OC ZINC000019837297 523337734 /nfs/dbraw/zinc/33/77/34/523337734.db2.gz FWEOWHZNXWWJOV-VWLOTQADSA-N 1 2 495.620 3.701 10 0 JHAELO CSc1nc(C(=O)N2CCOc3ccc(CN4CC[NH+](Cc5ccccn5)CC4)cc3C2)cs1 ZINC000020599273 563016320 /nfs/dbraw/zinc/01/63/20/563016320.db2.gz AVUFMDLHFYQGAA-UHFFFAOYSA-N 1 2 495.674 3.613 10 0 JHAELO CCOC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000248341742 570078114 /nfs/dbraw/zinc/07/81/14/570078114.db2.gz ZRDRXBHVGVGLEY-GNKBHMEESA-N 1 2 452.551 3.997 10 0 JHAELO O=C([C@@H]1C[C@@H](Sc2ncccn2)C[N@H+]1Cc1ccccc1F)N1CCN(c2ccccc2F)CC1 ZINC000064031812 569616137 /nfs/dbraw/zinc/61/61/37/569616137.db2.gz LJMDVBIEKVQIOH-YKSBVNFPSA-N 1 2 495.599 3.839 10 0 JHAELO O=C([C@@H]1C[C@@H](Sc2ncccn2)C[N@@H+]1Cc1ccccc1F)N1CCN(c2ccccc2F)CC1 ZINC000064031812 569616138 /nfs/dbraw/zinc/61/61/38/569616138.db2.gz LJMDVBIEKVQIOH-YKSBVNFPSA-N 1 2 495.599 3.839 10 0 JHAELO CCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000034829632 569663184 /nfs/dbraw/zinc/66/31/84/569663184.db2.gz UKAGGTRJSWWSGI-BVZFJXPGSA-N 1 2 455.624 3.564 10 0 JHAELO CCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000034829632 569663185 /nfs/dbraw/zinc/66/31/85/569663185.db2.gz UKAGGTRJSWWSGI-BVZFJXPGSA-N 1 2 455.624 3.564 10 0 JHAELO COc1cccc(CN2C[C@H](OCC3CC3)C[N@H+](Cc3cccn3-c3ccccn3)CC2=O)c1 ZINC000014743267 525957725 /nfs/dbraw/zinc/95/77/25/525957725.db2.gz MCTNOEHDPJQRRL-RUZDIDTESA-N 1 2 460.578 3.521 10 0 JHAELO COc1cccc(CN2C[C@H](OCC3CC3)C[N@@H+](Cc3cccn3-c3ccccn3)CC2=O)c1 ZINC000014743267 525957733 /nfs/dbraw/zinc/95/77/33/525957733.db2.gz MCTNOEHDPJQRRL-RUZDIDTESA-N 1 2 460.578 3.521 10 0 JHAELO O=C(CCN(Cc1ccco1)c1nc(-c2ccccc2)nc2ccccc21)NCC[NH+]1CCOCC1 ZINC000037383439 526476131 /nfs/dbraw/zinc/47/61/31/526476131.db2.gz YIZKXXAKHIRGAO-UHFFFAOYSA-N 1 2 485.588 3.735 10 0 JHAELO Cc1nc(CO[C@@H]2CN(C(C)C)C(=O)C[N@@H+](Cc3ccc(-c4ccccc4Cl)o3)C2)no1 ZINC000014747667 526904680 /nfs/dbraw/zinc/90/46/80/526904680.db2.gz RFPLDZPXMBTXMM-SFHVURJKSA-N 1 2 458.946 3.929 10 0 JHAELO Cc1nc(CO[C@@H]2CN(C(C)C)C(=O)C[N@H+](Cc3ccc(-c4ccccc4Cl)o3)C2)no1 ZINC000014747667 526904686 /nfs/dbraw/zinc/90/46/86/526904686.db2.gz RFPLDZPXMBTXMM-SFHVURJKSA-N 1 2 458.946 3.929 10 0 JHAELO CNc1cccc(NC(=O)N[C@@H]2[NH+]=C(c3ccccn3)c3ccccc3N[C@H]2[C@H]2OCC(C)(C)C2=O)c1 ZINC000095496213 569725337 /nfs/dbraw/zinc/72/53/37/569725337.db2.gz AIDKCJSPJCMONQ-GSLIJJQTSA-N 1 2 498.587 3.897 10 0 JHAELO CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)nc[nH+]1 ZINC000065242446 520139267 /nfs/dbraw/zinc/13/92/67/520139267.db2.gz VAQZWKVBPPFCCJ-LJQANCHMSA-N 1 2 474.650 3.811 10 0 JHAELO CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH+]cn1 ZINC000065242446 520139277 /nfs/dbraw/zinc/13/92/77/520139277.db2.gz VAQZWKVBPPFCCJ-LJQANCHMSA-N 1 2 474.650 3.811 10 0 JHAELO COc1cc2nc(N(C)CCCN(CC(C)C)C(=O)c3ccccc3)[nH+]c(N)c2cc1OC ZINC000026500473 563029099 /nfs/dbraw/zinc/02/90/99/563029099.db2.gz BWIOSNWDOLXEHX-UHFFFAOYSA-N 1 2 451.571 3.854 10 0 JHAELO COC(=O)c1sc2nc(C[N@@H+]3CCOc4ccccc4C3)ccc2c1NC(=O)[C@@H]1CCCO1 ZINC000064137350 569616379 /nfs/dbraw/zinc/61/63/79/569616379.db2.gz GNWZBPLISBJMMG-IBGZPJMESA-N 1 2 467.547 3.595 10 0 JHAELO COC(=O)c1sc2nc(C[N@H+]3CCOc4ccccc4C3)ccc2c1NC(=O)[C@@H]1CCCO1 ZINC000064137350 569616381 /nfs/dbraw/zinc/61/63/81/569616381.db2.gz GNWZBPLISBJMMG-IBGZPJMESA-N 1 2 467.547 3.595 10 0 JHAELO O=C(NCc1ccco1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036251623 569758416 /nfs/dbraw/zinc/75/84/16/569758416.db2.gz GEDAICHKAULVOX-NRFANRHFSA-N 1 2 463.500 3.931 10 0 JHAELO COc1ccc(NC(=O)N2CC[NH+]([C@H](C(=O)NCc3ccccc3)C3CCCC3)CC2)cc1 ZINC000036310406 569759439 /nfs/dbraw/zinc/75/94/39/569759439.db2.gz MTRYGUPCKAVTSJ-DEOSSOPVSA-N 1 2 450.583 3.720 10 0 JHAELO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@@H](O)COCc1ccccc1 ZINC000036205575 523776280 /nfs/dbraw/zinc/77/62/80/523776280.db2.gz WRPPFNNAPPVAEH-JOCHJYFZSA-N 1 2 493.629 3.986 10 0 JHAELO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@@H](O)COCc1ccccc1 ZINC000036205575 523776288 /nfs/dbraw/zinc/77/62/88/523776288.db2.gz WRPPFNNAPPVAEH-JOCHJYFZSA-N 1 2 493.629 3.986 10 0 JHAELO CNc1cccc(NC(=O)N[C@@H]2[NH+]=C(c3ccccn3)c3ccccc3N[C@@H]2[C@H]2OCC(C)(C)C2=O)c1 ZINC000095496212 569725385 /nfs/dbraw/zinc/72/53/85/569725385.db2.gz AIDKCJSPJCMONQ-MZKUHISZSA-N 1 2 498.587 3.897 10 0 JHAELO CC(=O)Nc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036311989 569759899 /nfs/dbraw/zinc/75/98/99/569759899.db2.gz HHCHQGRDIRKSGH-RUZDIDTESA-N 1 2 462.594 3.909 10 0 JHAELO CCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000245329630 570066318 /nfs/dbraw/zinc/06/63/18/570066318.db2.gz UKAGGTRJSWWSGI-IQGLISFBSA-N 1 2 455.624 3.564 10 0 JHAELO CCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000245329630 570066320 /nfs/dbraw/zinc/06/63/20/570066320.db2.gz UKAGGTRJSWWSGI-IQGLISFBSA-N 1 2 455.624 3.564 10 0 JHAELO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1)C[C@H](O)COC(C)C ZINC000036206443 523777627 /nfs/dbraw/zinc/77/76/27/523777627.db2.gz YVNOKVIZNDIUJW-SFHVURJKSA-N 1 2 459.612 3.503 10 0 JHAELO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1)C[C@H](O)COC(C)C ZINC000036206443 523777633 /nfs/dbraw/zinc/77/76/33/523777633.db2.gz YVNOKVIZNDIUJW-SFHVURJKSA-N 1 2 459.612 3.503 10 0 JHAELO Cc1ccc(C)c(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)[C@@H]3CCOC3)CC2)c1 ZINC000096316978 130059997 /nfs/dbraw/zinc/05/99/97/130059997.db2.gz UDELSJBFLGQUDE-JOCHJYFZSA-N 1 2 450.627 3.876 10 0 JHAELO Cc1nc(CO[C@H]2CN(C(C)C)C(=O)C[N@@H+](Cc3ccc(-c4ccccc4Cl)o3)C2)no1 ZINC000014747668 526904635 /nfs/dbraw/zinc/90/46/35/526904635.db2.gz RFPLDZPXMBTXMM-GOSISDBHSA-N 1 2 458.946 3.929 10 0 JHAELO Cc1nc(CO[C@H]2CN(C(C)C)C(=O)C[N@H+](Cc3ccc(-c4ccccc4Cl)o3)C2)no1 ZINC000014747668 526904638 /nfs/dbraw/zinc/90/46/38/526904638.db2.gz RFPLDZPXMBTXMM-GOSISDBHSA-N 1 2 458.946 3.929 10 0 JHAELO CNc1cccc(NC(=O)N[C@H]2[NH+]=C(c3ccccn3)c3ccccc3N[C@H]2[C@H]2OCC(C)(C)C2=O)c1 ZINC000095496215 569725351 /nfs/dbraw/zinc/72/53/51/569725351.db2.gz AIDKCJSPJCMONQ-BFLUCZKCSA-N 1 2 498.587 3.897 10 0 JHAELO CC[N@H+](CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2)c1cccc(C)c1 ZINC000003662167 194355684 /nfs/dbraw/zinc/35/56/84/194355684.db2.gz PBVVYPMLGXEKNZ-UHFFFAOYSA-N 1 2 494.455 3.861 10 0 JHAELO CC[N@@H+](CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2)c1cccc(C)c1 ZINC000003662167 194355685 /nfs/dbraw/zinc/35/56/85/194355685.db2.gz PBVVYPMLGXEKNZ-UHFFFAOYSA-N 1 2 494.455 3.861 10 0 JHAELO Cc1cc2[nH]c(=O)oc2cc1C(=O)CC[NH+]1CCN(C(=O)OCc2ccc(Cl)cc2)CC1 ZINC000059263699 195396561 /nfs/dbraw/zinc/39/65/61/195396561.db2.gz HZXHYIJPCBOXIX-UHFFFAOYSA-N 1 2 457.914 3.610 10 0 JHAELO Cc1ccc(C)c(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)[C@H]3CCOC3)CC2)c1 ZINC000096316979 130059942 /nfs/dbraw/zinc/05/99/42/130059942.db2.gz UDELSJBFLGQUDE-QFIPXVFZSA-N 1 2 450.627 3.876 10 0 JHAELO CC(=O)Nc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036311988 569759848 /nfs/dbraw/zinc/75/98/48/569759848.db2.gz HHCHQGRDIRKSGH-VWLOTQADSA-N 1 2 462.594 3.909 10 0 JHAELO O=C(NCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1[nH]nc2c1CCc1ccccc1-2 ZINC000021018300 195267191 /nfs/dbraw/zinc/26/71/91/195267191.db2.gz JHHDJMOXJZGBTP-UHFFFAOYSA-N 1 2 469.511 3.746 10 0 JHAELO O=C(CC[NH+]1CCN(C(=O)OCc2ccc(Cl)c(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1 ZINC000059263705 195396526 /nfs/dbraw/zinc/39/65/26/195396526.db2.gz VDVHVSXXMAAGKZ-UHFFFAOYSA-N 1 2 478.332 3.955 10 0 JHAELO CCCCn1c2nnc(SC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)n2c2ccccc2c1=O ZINC000012514644 521380009 /nfs/dbraw/zinc/38/00/09/521380009.db2.gz IGJKFMQVAXHPPC-FQEVSTJZSA-N 1 2 463.607 3.837 10 0 JHAELO CCCCn1c2nnc(SC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)n2c2ccccc2c1=O ZINC000012514644 521380015 /nfs/dbraw/zinc/38/00/15/521380015.db2.gz IGJKFMQVAXHPPC-FQEVSTJZSA-N 1 2 463.607 3.837 10 0 JHAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)C[N@@H+]1Cc1cccc2ccccc21 ZINC000014991008 523763636 /nfs/dbraw/zinc/76/36/36/523763636.db2.gz CEYXCHWFNBWPNR-BWKNWUBXSA-N 1 2 454.530 3.571 10 0 JHAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)C[N@H+]1Cc1cccc2ccccc21 ZINC000014991008 523763644 /nfs/dbraw/zinc/76/36/44/523763644.db2.gz CEYXCHWFNBWPNR-BWKNWUBXSA-N 1 2 454.530 3.571 10 0 JHAELO O=C(NCc1ccco1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036251620 569758501 /nfs/dbraw/zinc/75/85/01/569758501.db2.gz GEDAICHKAULVOX-OAQYLSRUSA-N 1 2 463.500 3.931 10 0 JHAELO CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000248240459 570076599 /nfs/dbraw/zinc/07/65/99/570076599.db2.gz AYIQTEGLGSNULP-DXBVXKBHSA-N 1 2 499.560 3.957 10 0 JHAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000020248544 555742830 /nfs/dbraw/zinc/74/28/30/555742830.db2.gz SZJACGPNKPRYMC-UHFFFAOYSA-N 1 2 450.004 3.888 10 0 JHAELO CCc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCC[NH+]3CCOCC3)c2)cc1 ZINC000033339261 569624910 /nfs/dbraw/zinc/62/49/10/569624910.db2.gz REQNJMPOKHJKSE-UHFFFAOYSA-N 1 2 465.598 3.555 10 0 JHAELO CCCCn1c(=O)c2sccc2nc1SCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000057478663 195344071 /nfs/dbraw/zinc/34/40/71/195344071.db2.gz JDQNRBMLNNXZOR-UHFFFAOYSA-N 1 2 456.637 3.695 10 0 JHAELO CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@@]1(C)[NH+]1CCCC1)OCO3 ZINC000028617306 556337202 /nfs/dbraw/zinc/33/72/02/556337202.db2.gz NCKUASWULOOIHH-RMTZWNOUSA-N 1 2 469.534 3.948 10 0 JHAELO COc1cccc(N2CCN(c3c(C(=O)N4CCOCC4)c[nH+]c4ccc(Cl)cc43)CC2)c1 ZINC000067288066 569684775 /nfs/dbraw/zinc/68/47/75/569684775.db2.gz BZHGELBKYNJYOI-UHFFFAOYSA-N 1 2 466.969 3.696 10 0 JHAELO CNc1cccc(NC(=O)N[C@H]2[NH+]=C(c3ccccn3)c3ccccc3N[C@@H]2[C@H]2OCC(C)(C)C2=O)c1 ZINC000095496214 569725369 /nfs/dbraw/zinc/72/53/69/569725369.db2.gz AIDKCJSPJCMONQ-DGWZTRNLSA-N 1 2 498.587 3.897 10 0 JHAELO COc1ccc(CCNC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000036255660 523967273 /nfs/dbraw/zinc/96/72/73/523967273.db2.gz ADJKPZPBUMHJAN-VWLOTQADSA-N 1 2 485.575 3.649 10 0 JHAELO Cc1cc(N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275032 525053397 /nfs/dbraw/zinc/05/33/97/525053397.db2.gz LLRIJIKWAAWXFY-UHFFFAOYSA-N 1 2 499.594 3.804 10 0 JHAELO Cc1cc(C(=O)N2CCC3(C[C@@H]3C(=O)NCCCn3cc[nH+]c3)CC2)c2ccc(C)c(C)c2n1 ZINC000012245389 526241279 /nfs/dbraw/zinc/24/12/79/526241279.db2.gz CKZIWCHLILDNJE-HSZRJFAPSA-N 1 2 459.594 3.805 10 0 JHAELO CCCNc1cc(N2CCC[C@@H](CCC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)nc[nH+]1 ZINC000065242447 520138799 /nfs/dbraw/zinc/13/87/99/520138799.db2.gz VAQZWKVBPPFCCJ-IBGZPJMESA-N 1 2 474.650 3.811 10 0 JHAELO CCCNc1cc(N2CCC[C@@H](CCC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH+]cn1 ZINC000065242447 520138808 /nfs/dbraw/zinc/13/88/08/520138808.db2.gz VAQZWKVBPPFCCJ-IBGZPJMESA-N 1 2 474.650 3.811 10 0 JHAELO CCCCn1c2nnc(SC[C@H]3C[N@H+](Cc4ccccc4)CCO3)n2c2ccccc2c1=O ZINC000012514647 521380434 /nfs/dbraw/zinc/38/04/34/521380434.db2.gz IGJKFMQVAXHPPC-HXUWFJFHSA-N 1 2 463.607 3.837 10 0 JHAELO CCCCn1c2nnc(SC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)n2c2ccccc2c1=O ZINC000012514647 521380443 /nfs/dbraw/zinc/38/04/43/521380443.db2.gz IGJKFMQVAXHPPC-HXUWFJFHSA-N 1 2 463.607 3.837 10 0 JHAELO COCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@H](O)COCc1ccccc1 ZINC000036205572 523777224 /nfs/dbraw/zinc/77/72/24/523777224.db2.gz WRPPFNNAPPVAEH-QFIPXVFZSA-N 1 2 493.629 3.986 10 0 JHAELO COCC[N@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@H](O)COCc1ccccc1 ZINC000036205572 523777227 /nfs/dbraw/zinc/77/72/27/523777227.db2.gz WRPPFNNAPPVAEH-QFIPXVFZSA-N 1 2 493.629 3.986 10 0 JHAELO COc1cccc(-n2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)c1 ZINC000020509046 525751451 /nfs/dbraw/zinc/75/14/51/525751451.db2.gz RXXUDGSFDIRGKL-UHFFFAOYSA-N 1 2 497.551 3.686 10 0 JHAELO COc1cccc(CN2C[C@@H](OCC3CC3)C[N@H+](Cc3cccn3-c3ccccn3)CC2=O)c1 ZINC000014743266 525958065 /nfs/dbraw/zinc/95/80/65/525958065.db2.gz MCTNOEHDPJQRRL-VWLOTQADSA-N 1 2 460.578 3.521 10 0 JHAELO COc1cccc(CN2C[C@@H](OCC3CC3)C[N@@H+](Cc3cccn3-c3ccccn3)CC2=O)c1 ZINC000014743266 525958071 /nfs/dbraw/zinc/95/80/71/525958071.db2.gz MCTNOEHDPJQRRL-VWLOTQADSA-N 1 2 460.578 3.521 10 0 JHAELO COc1ccc(NC(=O)N2CC[NH+]([C@@H](C(=O)NCc3ccccc3)C3CCCC3)CC2)cc1 ZINC000036310408 569759449 /nfs/dbraw/zinc/75/94/49/569759449.db2.gz MTRYGUPCKAVTSJ-XMMPIXPASA-N 1 2 450.583 3.720 10 0 JHAELO Cc1cc(Cl)ccc1COC(=O)N1CC[NH+](CCC(=O)c2ccc3[nH]c(=O)oc3c2)CC1 ZINC000059262600 195396405 /nfs/dbraw/zinc/39/64/05/195396405.db2.gz UVVQHPYQHLITDN-UHFFFAOYSA-N 1 2 457.914 3.610 10 0 JHAELO CC(C)(C)OC(=O)N[C@@H]1CC[N@H+](CC(=O)N[C@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1 ZINC000058533123 563206876 /nfs/dbraw/zinc/20/68/76/563206876.db2.gz KRHQOBKALSRNJX-JRFVFWCSSA-N 1 2 482.600 3.577 10 0 JHAELO CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](CC(=O)N[C@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1 ZINC000058533123 563206877 /nfs/dbraw/zinc/20/68/77/563206877.db2.gz KRHQOBKALSRNJX-JRFVFWCSSA-N 1 2 482.600 3.577 10 0 JHAELO COc1nc2c(c(C)nn2-c2cccc(F)c2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000046006786 524989575 /nfs/dbraw/zinc/98/95/75/524989575.db2.gz SZZVXDOGADKSOW-UHFFFAOYSA-N 1 2 488.567 3.861 10 0 JHAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2cc(OC)ccc2Cl)cc1 ZINC000020248538 555742871 /nfs/dbraw/zinc/74/28/71/555742871.db2.gz UAZVUZZPMYLYEQ-UHFFFAOYSA-N 1 2 450.004 3.888 10 0 JHAELO O=C(NCCn1cc[nH+]c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cc(F)ccc1F ZINC000011789995 555825250 /nfs/dbraw/zinc/82/52/50/555825250.db2.gz YOVJTWDJTYCPCO-IRLDBZIGSA-N 1 2 460.525 3.852 10 0 JHAELO