smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000002935197 562926235 /nfs/dbraw/zinc/92/62/35/562926235.db2.gz DQXXXVXOKIJOAB-YKSBVNFPSA-N 1 1 473.411 5.845 1 10 JKCFMO COc1cc2c(cc1Br)CC[N@@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@@H]2c1ccccc1 ZINC000003810260 562928652 /nfs/dbraw/zinc/92/86/52/562928652.db2.gz QFAQRVOFZAGAIX-DIJOXEGBSA-N 1 1 491.473 6.227 1 10 JKCFMO CC[N@H+]1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br ZINC000013805178 562995122 /nfs/dbraw/zinc/99/51/22/562995122.db2.gz OIDAOTIYTAARMN-QGZVFWFLSA-N 1 1 455.190 5.088 1 10 JKCFMO CC[N@H+]1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br ZINC000013805176 562995198 /nfs/dbraw/zinc/99/51/98/562995198.db2.gz OIDAOTIYTAARMN-KRWDZBQOSA-N 1 1 455.190 5.088 1 10 JKCFMO COc1cccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O ZINC000020598460 563016234 /nfs/dbraw/zinc/01/62/34/563016234.db2.gz KIPQVXSHESCJAB-JOCHJYFZSA-N 1 1 452.558 5.299 1 10 JKCFMO O=c1c(C[NH+]2CCCCC2)cc(Cc2cc(C[NH+]3CCCCC3)c([O-])c3ncccc23)c2cc[nH]cc1-2 ZINC000026477500 563028132 /nfs/dbraw/zinc/02/81/32/563028132.db2.gz WJEZXIYONPULSN-UHFFFAOYSA-N 1 1 496.655 5.757 1 10 in-vivo JKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(Br)cccc12 ZINC000026844062 563037051 /nfs/dbraw/zinc/03/70/51/563037051.db2.gz ODNOWOQJSNCNPJ-UHFFFAOYSA-N 1 1 472.364 5.274 1 10 JKCFMO CC[C@@H](C)[N@@H+](C)CC[C@@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O ZINC000028570287 563070695 /nfs/dbraw/zinc/07/06/95/563070695.db2.gz XNDSHIYZGZDYEB-JCQPUDPBSA-N 1 1 452.353 5.579 1 10 JKCFMO COc1ccc2c(c1)[C@]1(Cc3ccccc3)CC[N@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040378985 563137081 /nfs/dbraw/zinc/13/70/81/563137081.db2.gz WGUGCNCYMARFHZ-ROJLCIKYSA-N 1 1 460.621 6.428 1 10 JKCFMO Cc1ccc([C@H](NC(=O)C[N@@H+](C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899980 563154594 /nfs/dbraw/zinc/15/45/94/563154594.db2.gz KPASRVKEDGDSOQ-VWLOTQADSA-N 1 1 459.977 5.240 1 10 JKCFMO Cc1ccc([C@H](NC(=O)C[N@H+](C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899980 563154596 /nfs/dbraw/zinc/15/45/96/563154596.db2.gz KPASRVKEDGDSOQ-VWLOTQADSA-N 1 1 459.977 5.240 1 10 JKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(C[NH+]4CC5CCC(CC5)C4)c3)c2c1 ZINC000045211203 563179695 /nfs/dbraw/zinc/17/96/95/563179695.db2.gz DDAHAABOVRCQJD-UHFFFAOYSA-N 1 1 488.031 7.121 1 10 JKCFMO CC/C(=C(/CC)c1ccc(O)c(C[NH2+]C2CCCCC2)c1)c1ccc([O-])c(C[NH2+]C2CCCCC2)c1 ZINC000059686632 563209153 /nfs/dbraw/zinc/20/91/53/563209153.db2.gz IESPFZIEDQADLM-QVIHXGFCSA-N 1 1 490.732 7.673 1 10 JKCFMO CN(C)c1ccc(/C=C/C[N@H+]2CCc3cc(Br)c(O)cc3[C@H](c3ccccc3)C2)cc1 ZINC000001541362 562920904 /nfs/dbraw/zinc/92/09/04/562920904.db2.gz QYRKSUHOUAAAQR-NPJCXYKHSA-N 1 1 477.446 5.924 1 10 JKCFMO COc1ccc2c(c1)CC[C@H]1C[N@H+](CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21 ZINC000013643301 562980410 /nfs/dbraw/zinc/98/04/10/562980410.db2.gz PTRAWPOMIAVCDX-XMJNPIQJSA-N 1 1 497.683 5.664 1 10 JKCFMO COc1cccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1O ZINC000023128759 563019955 /nfs/dbraw/zinc/01/99/55/563019955.db2.gz VBXPTWDKXGYYSJ-JOCHJYFZSA-N 1 1 466.585 5.608 1 10 JKCFMO CC[C@@H](C)[N@@H+](C)CC[C@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O ZINC000028570288 563070708 /nfs/dbraw/zinc/07/07/08/563070708.db2.gz XNDSHIYZGZDYEB-ZLOXQWCVSA-N 1 1 452.353 5.579 1 10 JKCFMO COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CC[N@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040378986 563137068 /nfs/dbraw/zinc/13/70/68/563137068.db2.gz WGUGCNCYMARFHZ-ZWXJPIIXSA-N 1 1 460.621 6.428 1 10 JKCFMO Cc1ccc([C@@H](NC(=O)C[N@@H+](C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899983 563154613 /nfs/dbraw/zinc/15/46/13/563154613.db2.gz KPASRVKEDGDSOQ-RUZDIDTESA-N 1 1 459.977 5.240 1 10 JKCFMO Cc1ccc([C@@H](NC(=O)C[N@H+](C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899983 563154614 /nfs/dbraw/zinc/15/46/14/563154614.db2.gz KPASRVKEDGDSOQ-RUZDIDTESA-N 1 1 459.977 5.240 1 10 JKCFMO CN(C)c1ccc(C[N@H+]2CC[C@@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045193340 563176668 /nfs/dbraw/zinc/17/66/68/563176668.db2.gz MUTDFYARUANMCX-IBGZPJMESA-N 1 1 454.039 5.386 1 10 JKCFMO CN(C)c1ccc(C[N@H+]2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045201483 563178145 /nfs/dbraw/zinc/17/81/45/563178145.db2.gz DJVRJXHKZLPILB-OAQYLSRUSA-N 1 1 468.066 5.919 1 10 JKCFMO Oc1ccc(Cl)cc1C[N@H+]1CCC[C@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000045323374 563188908 /nfs/dbraw/zinc/18/89/08/563188908.db2.gz HFNIGVRJXHFEMY-SFHVURJKSA-N 1 1 457.948 6.342 1 10 JKCFMO CN(C)c1ccc(/C=C/C[N@H+]2CCc3cc(Br)c(O)cc3[C@@H](c3ccccc3)C2)cc1 ZINC000003810258 562928704 /nfs/dbraw/zinc/92/87/04/562928704.db2.gz QYRKSUHOUAAAQR-ZHBSTKLQSA-N 1 1 477.446 5.924 1 10 JKCFMO COc1ccc([C@H]2C=CC[N@H+](Cc3ccc(N(C)C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018188941 563014540 /nfs/dbraw/zinc/01/45/40/563014540.db2.gz HBXKMOJAGKWSDK-PZGXJGMVSA-N 1 1 487.619 5.431 3 10 JKCFMO COc1ccc([C@H]2C=CC[N@@H+](Cc3ccc(N(C)C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018188941 563014542 /nfs/dbraw/zinc/01/45/42/563014542.db2.gz HBXKMOJAGKWSDK-PZGXJGMVSA-N 1 1 487.619 5.431 3 10 JKCFMO CCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12 ZINC000026938201 563037550 /nfs/dbraw/zinc/03/75/50/563037550.db2.gz XPZQJWWFLVRIPT-UHFFFAOYSA-N 1 1 492.601 5.042 1 10 JKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(/N=N/N(C)C)ccc21 ZINC000026939902 563037661 /nfs/dbraw/zinc/03/76/61/563037661.db2.gz JCIWLWKZKPXISL-BYCLXTJYSA-N 1 1 464.551 5.072 1 10 JKCFMO CCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12 ZINC000026941082 563037741 /nfs/dbraw/zinc/03/77/41/563037741.db2.gz SKGMMBXSAYSIEC-UHFFFAOYSA-N 1 1 451.548 5.301 1 10 JKCFMO CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(OC)cccc23)c(OC)c1 ZINC000026941089 563037765 /nfs/dbraw/zinc/03/77/65/563037765.db2.gz JRNNJSKMFMLEBQ-UHFFFAOYSA-N 1 1 451.548 5.301 1 10 JKCFMO CN(C)c1ccc(C[N@H+]2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045187303 563174362 /nfs/dbraw/zinc/17/43/62/563174362.db2.gz AZDCECKQUJTDOU-OAQYLSRUSA-N 1 1 451.611 5.405 1 10 JKCFMO CN(C)c1ccc(C[N@H+]2CC[C@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 ZINC000045195861 563177719 /nfs/dbraw/zinc/17/77/19/563177719.db2.gz ZOYYXJSUHFPNSH-LJQANCHMSA-N 1 1 487.591 5.752 1 10 JKCFMO COc1ccccc1NC(=O)O[C@@H](COc1ccc(N)cc1)C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000045228517 563180460 /nfs/dbraw/zinc/18/04/60/563180460.db2.gz RKROHGIMTCVTMN-RUZDIDTESA-N 1 1 473.573 5.063 1 10 JKCFMO CC[N@@H+](CCNC(=O)OC(C)(C)C)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045288151 563184407 /nfs/dbraw/zinc/18/44/07/563184407.db2.gz LAIGMFSLOZCJSF-UHFFFAOYSA-N 1 1 471.001 5.684 1 10 JKCFMO CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2cc[nH+]c2C)nc1CSc1ccc(F)cc1 ZINC000045497968 563196238 /nfs/dbraw/zinc/19/62/38/563196238.db2.gz FWRFUHFHIXTVAH-UHFFFAOYSA-N 1 1 481.549 5.110 1 10 JKCFMO CCC[N@H+]1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br ZINC000013805180 562995187 /nfs/dbraw/zinc/99/51/87/562995187.db2.gz BZIBNCUWDSRNQB-SFHVURJKSA-N 1 1 469.217 5.478 1 10 JKCFMO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1 ZINC000026841567 563036824 /nfs/dbraw/zinc/03/68/24/563036824.db2.gz DEOCEPCXXBRRET-UHFFFAOYSA-N 1 1 492.601 5.171 1 10 JKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2cc(C(F)(F)F)ccc21 ZINC000026841841 563036871 /nfs/dbraw/zinc/03/68/71/563036871.db2.gz KLRPVEIARRHSNL-UHFFFAOYSA-N 1 1 495.910 6.184 1 10 JKCFMO CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3[nH+]c3cc(C(F)(F)F)ccc32)cc1 ZINC000026847306 563037175 /nfs/dbraw/zinc/03/71/75/563037175.db2.gz LVMRSHVLRFXXDD-UHFFFAOYSA-N 1 1 465.884 6.175 1 10 JKCFMO CCCCOc1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3[nH+]c12 ZINC000026846754 563037179 /nfs/dbraw/zinc/03/71/79/563037179.db2.gz XYZHQLZGTHDFIL-UHFFFAOYSA-N 1 1 493.629 6.471 1 10 JKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2cc(Cl)ccc21 ZINC000026848498 563037274 /nfs/dbraw/zinc/03/72/74/563037274.db2.gz ZGFNJUMTJROBBP-UHFFFAOYSA-N 1 1 462.358 5.819 1 10 JKCFMO CC(=O)Nc1ccc2c(c1)[nH+]c1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026935001 563037440 /nfs/dbraw/zinc/03/74/40/563037440.db2.gz RJCDHKVDNACSIC-UHFFFAOYSA-N 1 1 454.939 5.115 1 10 JKCFMO CCN(CC)c1ccc(-c2nc3ccc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000027435816 563044190 /nfs/dbraw/zinc/04/41/90/563044190.db2.gz YGSGLLXXMOCZQL-UHFFFAOYSA-N 1 1 479.632 5.371 1 10 JKCFMO CCOC(=O)Nc1cc(CO)cc(Nc2c3ccccc3[nH+]c3c(Br)cccc23)c1 ZINC000027524487 563045381 /nfs/dbraw/zinc/04/53/81/563045381.db2.gz HBDRQPUBUKXZLI-UHFFFAOYSA-N 1 1 466.335 5.955 1 10 JKCFMO CCNC(=O)c1ccc(C(c2ccc(N(C)C)cc2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028456667 563064125 /nfs/dbraw/zinc/06/41/25/563064125.db2.gz JDLPDYPXKZNQPV-HNRBIFIRSA-N 1 1 469.629 5.724 1 10 JKCFMO COc1cc(C[C@H]2c3cc(O)c(O)cc3CC[N@H+]2Cc2ccc(Cl)cc2)cc(OC)c1OC ZINC000029314886 563099961 /nfs/dbraw/zinc/09/99/61/563099961.db2.gz BPHOOXIZXXCSFL-NRFANRHFSA-N 1 1 469.965 5.119 1 10 JKCFMO COc1cc(C[C@H]2c3cc(O)c(O)cc3CC[N@@H+]2Cc2ccc(Cl)cc2)cc(OC)c1OC ZINC000029314886 563099963 /nfs/dbraw/zinc/09/99/63/563099963.db2.gz BPHOOXIZXXCSFL-NRFANRHFSA-N 1 1 469.965 5.119 1 10 JKCFMO COc1cc(C[C@@H]2c3cc(O)c(O)cc3CC[N@H+]2Cc2ccc(Cl)cc2)cc(OC)c1OC ZINC000029314892 563099990 /nfs/dbraw/zinc/09/99/90/563099990.db2.gz BPHOOXIZXXCSFL-OAQYLSRUSA-N 1 1 469.965 5.119 1 10 JKCFMO COc1cc(C[C@@H]2c3cc(O)c(O)cc3CC[N@@H+]2Cc2ccc(Cl)cc2)cc(OC)c1OC ZINC000029314892 563099991 /nfs/dbraw/zinc/09/99/91/563099991.db2.gz BPHOOXIZXXCSFL-OAQYLSRUSA-N 1 1 469.965 5.119 1 10 JKCFMO CCC[N@@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1O ZINC000036474060 563130295 /nfs/dbraw/zinc/13/02/95/563130295.db2.gz GUJSKBXOKDEDGB-UHFFFAOYSA-N 1 1 481.946 6.597 1 10 JKCFMO COc1cccc(C[N@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045195528 563177631 /nfs/dbraw/zinc/17/76/31/563177631.db2.gz LZPULJOQSZPXRB-IBGZPJMESA-N 1 1 453.529 5.697 1 10 JKCFMO CN(C)c1ccc(C[N@H+]2CC[C@@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 ZINC000045195864 563177715 /nfs/dbraw/zinc/17/77/15/563177715.db2.gz ZOYYXJSUHFPNSH-IBGZPJMESA-N 1 1 487.591 5.752 1 10 JKCFMO CN(C)c1ccc(C[N@H+]2CCCC[C@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045201481 563178171 /nfs/dbraw/zinc/17/81/71/563178171.db2.gz DJVRJXHKZLPILB-NRFANRHFSA-N 1 1 468.066 5.919 1 10 JKCFMO Oc1ccc(Cl)cc1C[N@H+]1CCC[C@@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000045323371 563188789 /nfs/dbraw/zinc/18/87/89/563188789.db2.gz HFNIGVRJXHFEMY-GOSISDBHSA-N 1 1 457.948 6.342 1 10 JKCFMO CCCCCC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000002935199 562926211 /nfs/dbraw/zinc/92/62/11/562926211.db2.gz DQXXXVXOKIJOAB-GBXCKJPGSA-N 1 1 473.411 5.845 1 10 JKCFMO COc1ccc([C@H]2C=CC[N@H+](Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018099408 563014429 /nfs/dbraw/zinc/01/44/29/563014429.db2.gz HDPOTAKAJXRKDQ-MUUNZHRXSA-N 1 1 473.592 5.042 3 10 JKCFMO COc1ccc([C@H]2C=CC[N@@H+](Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018099408 563014430 /nfs/dbraw/zinc/01/44/30/563014430.db2.gz HDPOTAKAJXRKDQ-MUUNZHRXSA-N 1 1 473.592 5.042 3 10 JKCFMO COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2[nH+]c2c(OC)cccc12 ZINC000025999408 563021238 /nfs/dbraw/zinc/02/12/38/563021238.db2.gz SLTJHYJAKQLDRW-UHFFFAOYSA-N 1 1 453.435 5.962 1 10 JKCFMO CNC(=O)c1cccc2c(Nc3ccc(NP(=O)(OC)OC)cc3OC)c3ccccc3[nH+]c12 ZINC000025999399 563021292 /nfs/dbraw/zinc/02/12/92/563021292.db2.gz KQEGVXLLMOFKPF-UHFFFAOYSA-N 1 1 480.461 5.313 1 10 JKCFMO CC(C)CC[N@H+](c1ccc(N)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1 ZINC000026497569 563028850 /nfs/dbraw/zinc/02/88/50/563028850.db2.gz VFKMZDWOAHCUAR-MHZLTWQESA-N 1 1 499.744 5.113 1 10 JKCFMO C[N@H+](CC(=O)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 ZINC000040901311 563154806 /nfs/dbraw/zinc/15/48/06/563154806.db2.gz KIXKEGHHHIMOIX-DEOSSOPVSA-N 1 1 480.395 5.585 1 10 JKCFMO C[N@@H+](CC(=O)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 ZINC000040901311 563154807 /nfs/dbraw/zinc/15/48/07/563154807.db2.gz KIXKEGHHHIMOIX-DEOSSOPVSA-N 1 1 480.395 5.585 1 10 JKCFMO CC[NH+](CC)c1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C ZINC000053193306 563205221 /nfs/dbraw/zinc/20/52/21/563205221.db2.gz VZQNJZHDCDKTSG-UHFFFAOYSA-N 1 1 488.680 5.797 1 10 JKCFMO Cc1ccc2ccc(C[NH2+]CCCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)c([O-])c2n1 ZINC000053230203 563205297 /nfs/dbraw/zinc/20/52/97/563205297.db2.gz KDCDKEGHPMCTKJ-UHFFFAOYSA-N 1 1 496.699 7.218 1 10 JKCFMO [O-]c1c(C[NH2+]CCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053243881 563205426 /nfs/dbraw/zinc/20/54/26/563205426.db2.gz YZEBCQMSYNIRDF-UHFFFAOYSA-N 1 1 496.699 7.300 1 10 JKCFMO Cc1cc2[nH+]c(NCCCN=[N+]=[N-])n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000053294603 563205602 /nfs/dbraw/zinc/20/56/02/563205602.db2.gz UABHZWPISKANQM-UHFFFAOYSA-N 1 1 490.652 6.949 1 10 JKCFMO COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CC[N@H+](Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000058553292 563207274 /nfs/dbraw/zinc/20/72/74/563207274.db2.gz WGUGCNCYMARFHZ-ACHIHNKUSA-N 1 1 460.621 6.428 1 10 JKCFMO CCCCCC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000002935201 562926279 /nfs/dbraw/zinc/92/62/79/562926279.db2.gz DQXXXVXOKIJOAB-RDPSFJRHSA-N 1 1 473.411 5.845 1 10 JKCFMO CCCCCC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000002935196 562926291 /nfs/dbraw/zinc/92/62/91/562926291.db2.gz DQXXXVXOKIJOAB-HYBUGGRVSA-N 1 1 473.411 5.845 1 10 JKCFMO Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1C[N@@H+](C)Cc1ccc2c(c1)CCCN2C ZINC000012077949 562958952 /nfs/dbraw/zinc/95/89/52/562958952.db2.gz MGHZJWOMCXUJAE-UHFFFAOYSA-N 1 1 486.641 5.978 1 10 JKCFMO Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1C[N@H+](C)Cc1ccc2c(c1)CCCN2C ZINC000012077949 562958953 /nfs/dbraw/zinc/95/89/53/562958953.db2.gz MGHZJWOMCXUJAE-UHFFFAOYSA-N 1 1 486.641 5.978 1 10 JKCFMO COc1ccc(CC[N@@H+](C)Cc2ccc3n2-c2ccccc2S[C@@H]3c2ccccc2)cc1OC ZINC000013651954 562981831 /nfs/dbraw/zinc/98/18/31/562981831.db2.gz GOCVWDSOLCMADR-GDLZYMKVSA-N 1 1 470.638 6.364 1 10 JKCFMO C[N@@H+](CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)Cc1ccccc1 ZINC000013755454 562988442 /nfs/dbraw/zinc/98/84/42/562988442.db2.gz VQEXYVXDVNKUNJ-UHFFFAOYSA-N 1 1 495.667 7.098 1 10 JKCFMO COc1ccc([C@@H]2C=CC[N@H+](Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000017780480 563014300 /nfs/dbraw/zinc/01/43/00/563014300.db2.gz HDPOTAKAJXRKDQ-NDEPHWFRSA-N 1 1 473.592 5.042 3 10 JKCFMO COc1ccc([C@@H]2C=CC[N@@H+](Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000017780480 563014302 /nfs/dbraw/zinc/01/43/02/563014302.db2.gz HDPOTAKAJXRKDQ-NDEPHWFRSA-N 1 1 473.592 5.042 3 10 JKCFMO COc1cccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O ZINC000020598461 563016216 /nfs/dbraw/zinc/01/62/16/563016216.db2.gz KIPQVXSHESCJAB-QFIPXVFZSA-N 1 1 452.558 5.299 1 10 JKCFMO COc1cccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1O ZINC000023128760 563019916 /nfs/dbraw/zinc/01/99/16/563019916.db2.gz VBXPTWDKXGYYSJ-QFIPXVFZSA-N 1 1 466.585 5.608 1 10 JKCFMO CNC(=O)c1cccc2c(Nc3ccc(NP(=O)(OC)OC)cc3)c3ccccc3[nH+]c12 ZINC000025999423 563021253 /nfs/dbraw/zinc/02/12/53/563021253.db2.gz PJNZCBJIXMETTK-UHFFFAOYSA-N 1 1 450.435 5.304 1 10 JKCFMO CCCN(C)/N=N/c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026841174 563036858 /nfs/dbraw/zinc/03/68/58/563036858.db2.gz CAVPOEOWTIEJNU-SJCQXOIGSA-N 1 1 492.605 5.852 1 10 JKCFMO CCCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12 ZINC000026935934 563037448 /nfs/dbraw/zinc/03/74/48/563037448.db2.gz KFOFDELKSZKEPV-UHFFFAOYSA-N 1 1 465.575 5.691 1 10 JKCFMO CCC[N@@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1O ZINC000036474056 563130350 /nfs/dbraw/zinc/13/03/50/563130350.db2.gz FQSYKMPFXDZPGL-UHFFFAOYSA-N 1 1 467.919 6.207 1 10 JKCFMO CCCC[N@@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(Br)ccc1O ZINC000043073035 563166435 /nfs/dbraw/zinc/16/64/35/563166435.db2.gz ISDNLQZIXKBDQS-UHFFFAOYSA-N 1 1 476.846 6.461 1 10 JKCFMO COc1cccc(C[N@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045195531 563177511 /nfs/dbraw/zinc/17/75/11/563177511.db2.gz LZPULJOQSZPXRB-LJQANCHMSA-N 1 1 453.529 5.697 1 10 JKCFMO CC[NH+](CC)c1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1C ZINC000053184441 563205166 /nfs/dbraw/zinc/20/51/66/563205166.db2.gz UNKQANYJFVEGAZ-UHFFFAOYSA-N 1 1 460.626 5.018 1 10 JKCFMO [O-]c1c(C[NH2+]CCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053230007 563205287 /nfs/dbraw/zinc/20/52/87/563205287.db2.gz UNCVWUOMIWFTQP-UHFFFAOYSA-N 1 1 468.645 6.520 1 10 JKCFMO Cc1ccc2ccc(C[NH2+]CCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)c([O-])c2n1 ZINC000053243663 563205384 /nfs/dbraw/zinc/20/53/84/563205384.db2.gz IZZHTYDRJVXGRG-UHFFFAOYSA-N 1 1 482.672 6.828 1 10 JKCFMO [O-]c1c(C[NH2+]CCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053246951 563205412 /nfs/dbraw/zinc/20/54/12/563205412.db2.gz NGLMDAPCUOIPCG-UHFFFAOYSA-N 1 1 482.672 6.910 1 10 JKCFMO COc1ccc(C[N@@H+]2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)c(O)c1 ZINC000012027397 562958661 /nfs/dbraw/zinc/95/86/61/562958661.db2.gz SYVMNYGNXBFBKW-UHFFFAOYSA-N 1 1 460.505 5.164 1 10 JKCFMO COc1ccc(C[N@H+]2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)c(O)c1 ZINC000012027397 562958662 /nfs/dbraw/zinc/95/86/62/562958662.db2.gz SYVMNYGNXBFBKW-UHFFFAOYSA-N 1 1 460.505 5.164 1 10 JKCFMO COc1ccc(CC[N@@H+](C)Cc2ccc3n2-c2ccccc2S[C@H]3c2ccccc2)cc1OC ZINC000013651955 562981804 /nfs/dbraw/zinc/98/18/04/562981804.db2.gz GOCVWDSOLCMADR-LJAQVGFWSA-N 1 1 470.638 6.364 1 10 JKCFMO CCC[N@H+]1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br ZINC000013805183 562995130 /nfs/dbraw/zinc/99/51/30/562995130.db2.gz BZIBNCUWDSRNQB-GOSISDBHSA-N 1 1 469.217 5.478 1 10 JKCFMO FC(F)(F)c1cccc(/N=N/c2ccc(NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)c3c2CCCC3)c1 ZINC000032011121 563109305 /nfs/dbraw/zinc/10/93/05/563109305.db2.gz HCOWUAFXTHSHPE-YIODESGFSA-N 1 1 470.583 7.676 1 10 JKCFMO C[N@H+](CC(=O)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 ZINC000040901314 563154843 /nfs/dbraw/zinc/15/48/43/563154843.db2.gz KIXKEGHHHIMOIX-XMMPIXPASA-N 1 1 480.395 5.585 1 10 JKCFMO C[N@@H+](CC(=O)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 ZINC000040901314 563154844 /nfs/dbraw/zinc/15/48/44/563154844.db2.gz KIXKEGHHHIMOIX-XMMPIXPASA-N 1 1 480.395 5.585 1 10 JKCFMO CN(C)c1ccc(C[N@H+]2CCCC[C@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045187300 563174324 /nfs/dbraw/zinc/17/43/24/563174324.db2.gz AZDCECKQUJTDOU-NRFANRHFSA-N 1 1 451.611 5.405 1 10 JKCFMO COc1ccccc1NC(=O)O[C@H](COc1ccc(N)cc1)C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000045228513 563180417 /nfs/dbraw/zinc/18/04/17/563180417.db2.gz RKROHGIMTCVTMN-VWLOTQADSA-N 1 1 473.573 5.063 1 10 JKCFMO COc1cc2c(cc1Br)CC[N@@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@H]2c1ccccc1 ZINC000001541364 562920857 /nfs/dbraw/zinc/92/08/57/562920857.db2.gz QFAQRVOFZAGAIX-GJTXFRBNSA-N 1 1 491.473 6.227 1 10 JKCFMO CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(OC)cccc23)c(OC)c1 ZINC000026848456 563037291 /nfs/dbraw/zinc/03/72/91/563037291.db2.gz GFCNNYCFAOYFRT-UHFFFAOYSA-N 1 1 465.575 5.691 1 10 JKCFMO C[NH+]1CCN(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)CC1 ZINC000029216672 563098652 /nfs/dbraw/zinc/09/86/52/563098652.db2.gz HFXJICTTWKMXRY-UHFFFAOYSA-N 1 1 474.649 5.213 1 10 JKCFMO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(Br)cccc12 ZINC000029468883 563104456 /nfs/dbraw/zinc/10/44/56/563104456.db2.gz QTINQDOWJBPOPI-UHFFFAOYSA-N 1 1 471.380 5.307 1 10 JKCFMO CN(C)c1ccc(C[N@H+]2CC[C@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045193337 563176610 /nfs/dbraw/zinc/17/66/10/563176610.db2.gz MUTDFYARUANMCX-LJQANCHMSA-N 1 1 454.039 5.386 1 10 JKCFMO CCOC(=O)N1CCN(CCCCNc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)CC1 ZINC000045194607 563177205 /nfs/dbraw/zinc/17/72/05/563177205.db2.gz FQRPFPCGSADEPR-UHFFFAOYSA-N 1 1 471.001 5.016 1 10 JKCFMO CC[N@@H+](CCNC(=O)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045300481 563185583 /nfs/dbraw/zinc/18/55/83/563185583.db2.gz KXCAIPNSWURICF-UHFFFAOYSA-N 1 1 490.007 5.981 1 10 JKCFMO [O-]c1c(C[NH2+]CCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053243885 563205445 /nfs/dbraw/zinc/20/54/45/563205445.db2.gz ZMOWLNOPFGZJHE-UHFFFAOYSA-N 1 1 454.618 6.130 1 10 JKCFMO CCc1[nH+]c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061906300 563210479 /nfs/dbraw/zinc/21/04/79/563210479.db2.gz ATMDKGKWBGOXPV-UHFFFAOYSA-N 1 1 494.643 5.053 3 10 JKCFMO