smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c(CSc2ccc(Cl)cc2)oc2ccc(O)c(C[NH+](C)C)c21 ZINC000001244216 568908501 /nfs/dbraw/zinc/90/85/01/568908501.db2.gz SBJIEQQGTZGJJV-UHFFFAOYSA-N 1 0 419.930 5.322 50 10 HKCARO Cn1cc(-c2cc(-c3ccccc3)[n+](CCO)c(-c3ccccc3)c2)c2ccccc21 ZINC000001250738 568908851 /nfs/dbraw/zinc/90/88/51/568908851.db2.gz HBNCXYRDQBWOCJ-UHFFFAOYSA-N 1 0 405.521 5.459 50 10 HKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@H+]3[C@H](C)CCC[C@@H]3C)c21 ZINC000001760206 569052114 /nfs/dbraw/zinc/05/21/14/569052114.db2.gz BCKXDTKOBAGXQL-CALCHBBNSA-N 1 0 407.510 5.745 50 10 HKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3[C@@H](C)CCC[C@@H]3C)c21 ZINC000001760208 569052101 /nfs/dbraw/zinc/05/21/01/569052101.db2.gz BCKXDTKOBAGXQL-IRXDYDNUSA-N 1 0 407.510 5.745 50 10 HKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3[C@H](C)CCC[C@H]3C)c21 ZINC000001760210 569052144 /nfs/dbraw/zinc/05/21/44/569052144.db2.gz BCKXDTKOBAGXQL-IAGOWNOFSA-N 1 0 407.510 5.745 50 10 HKCARO CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCCC2)cc1 ZINC000001802390 569053397 /nfs/dbraw/zinc/05/33/97/569053397.db2.gz GTWFTQJSVFKJIT-XMMPIXPASA-N 1 0 408.630 6.238 50 10 HKCARO CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCCC2)cc1 ZINC000001802391 569053399 /nfs/dbraw/zinc/05/33/99/569053399.db2.gz GTWFTQJSVFKJIT-DEOSSOPVSA-N 1 0 408.630 6.238 50 10 HKCARO CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCCCC2)cc1 ZINC000001811360 568837130 /nfs/dbraw/zinc/83/71/30/568837130.db2.gz XTHNVMVNFLNHPO-RUZDIDTESA-N 1 0 422.657 6.629 50 10 HKCARO CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCCCC2)cc1 ZINC000001811361 569056175 /nfs/dbraw/zinc/05/61/75/569056175.db2.gz XTHNVMVNFLNHPO-VWLOTQADSA-N 1 0 422.657 6.629 50 10 HKCARO CCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000001816398 569056108 /nfs/dbraw/zinc/05/61/08/569056108.db2.gz RRSXTIKDEOJZEX-NDENLUEZSA-N 1 0 401.039 7.283 50 10 HKCARO COc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccccc2OC)cc1 ZINC000001830709 568838292 /nfs/dbraw/zinc/83/82/92/568838292.db2.gz UISSSYMXNFAVAB-DEOSSOPVSA-N 1 0 404.554 5.082 50 10 biogenic HKCARO COc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccccc2OC)cc1 ZINC000001830710 568838221 /nfs/dbraw/zinc/83/82/21/568838221.db2.gz UISSSYMXNFAVAB-XMMPIXPASA-N 1 0 404.554 5.082 50 10 biogenic HKCARO CC(C)Oc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccccc2)cc1 ZINC000001837220 569056362 /nfs/dbraw/zinc/05/63/62/569056362.db2.gz JFEBMWHNQBIYJM-MHZLTWQESA-N 1 0 402.582 5.852 50 10 biogenic HKCARO CC(C)Oc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccccc2)cc1 ZINC000001837221 569056364 /nfs/dbraw/zinc/05/63/64/569056364.db2.gz JFEBMWHNQBIYJM-HHHXNRCGSA-N 1 0 402.582 5.852 50 10 biogenic HKCARO CC[n+]1c(/C=C2\C=Cc3cc(C)ccc3N2CC)sc2ccc3sccc3c21 ZINC000001920222 132248494 /nfs/dbraw/zinc/24/84/94/132248494.db2.gz HYTRMIPQAWZIIM-UHFFFAOYSA-N 1 0 403.596 6.626 50 10 HKCARO CC(C)Oc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccc(F)cc2)cc1 ZINC000002450075 569402905 /nfs/dbraw/zinc/40/29/05/569402905.db2.gz MTOKEFKJIBORGF-MHZLTWQESA-N 1 0 420.572 5.991 50 10 HKCARO CC(C)Oc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccc(F)cc2)cc1 ZINC000002450076 569402946 /nfs/dbraw/zinc/40/29/46/569402946.db2.gz MTOKEFKJIBORGF-HHHXNRCGSA-N 1 0 420.572 5.991 50 10 HKCARO CCCN1c2ccccc2S/C1=C/C(=C/c1sc2ccccc2[n+]1CCC)CC ZINC000002512172 560851987 /nfs/dbraw/zinc/85/19/87/560851987.db2.gz MYWQGWLOFTWFHD-UHFFFAOYSA-N 1 0 421.655 7.256 50 10 HKCARO CN(C)c1ccc(/C=C/C2=C/C(=C/c3sc4ccccc4[n+]3C)CC(C)(C)C2)cc1 ZINC000002557071 557356340 /nfs/dbraw/zinc/35/63/40/557356340.db2.gz WXNCERUTHXEANH-UHFFFAOYSA-N 1 0 415.626 6.635 50 10 HKCARO CCCCN1c2ccccc2S/C1=C/C=C/c1sc2ccccc2[n+]1CCCC ZINC000002572346 557357447 /nfs/dbraw/zinc/35/74/47/557357447.db2.gz VBFRASUJWLKNDA-UHFFFAOYSA-N 1 0 421.655 7.256 50 10 HKCARO Cc1ccc(C)c(N2CC[NH+](Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC2)c1 ZINC000002893880 132259212 /nfs/dbraw/zinc/25/92/12/132259212.db2.gz NNQBGYBZPBTZGK-UHFFFAOYSA-N 1 0 408.630 5.926 50 10 HKCARO Cc1cc(C=C2Sc3ccc4ccccc4c3N2C)cc(C)[n+]1Cc1ccccc1 ZINC000003164388 568858975 /nfs/dbraw/zinc/85/89/75/568858975.db2.gz GXFXSEXYDCBDSC-UHFFFAOYSA-N 1 0 409.578 6.586 50 10 HKCARO CCN1c2ccccc2SC1=Cc1cc(C)[n+](Cc2ccc(Cl)cc2)c(C)c1 ZINC000003164394 568859030 /nfs/dbraw/zinc/85/90/30/568859030.db2.gz DDXKFDIIOISTSD-UHFFFAOYSA-N 1 0 407.990 6.569 50 10 HKCARO CCCC[n+]1c(C)cc(C=C2Sc3ccccc3N2Cc2ccccc2)cc1C ZINC000003171997 568476628 /nfs/dbraw/zinc/47/66/28/568476628.db2.gz GOKXWHIUMFGMMC-UHFFFAOYSA-N 1 0 401.599 6.544 50 10 HKCARO CC[C@@H](CO)[n+]1c(C)cc(C=C2Sc3ccccc3N2Cc2ccccc2)cc1C ZINC000003175070 568859711 /nfs/dbraw/zinc/85/97/11/568859711.db2.gz PJDVXTSULBUVCT-QHCPKHFHSA-N 1 0 417.598 5.515 50 10 HKCARO CC[C@H](CO)[n+]1c(C)cc(C=C2Sc3ccccc3N2Cc2ccccc2)cc1C ZINC000003175072 568859773 /nfs/dbraw/zinc/85/97/73/568859773.db2.gz PJDVXTSULBUVCT-HSZRJFAPSA-N 1 0 417.598 5.515 50 10 HKCARO CCOc1ccc(-[n+]2c(C)cc(C=C3Sc4ccccc4N3CC)cc2C)cc1 ZINC000003176137 132263035 /nfs/dbraw/zinc/26/30/35/132263035.db2.gz BMYILAHFZOAMFW-UHFFFAOYSA-N 1 0 403.571 6.319 50 10 HKCARO Cc1cc(C=C2Sc3ccc4ccccc4c3N2C)cc(C)[n+]1Cc1cccnc1 ZINC000003178278 568859926 /nfs/dbraw/zinc/85/99/26/568859926.db2.gz HZFDGQHSWHTFCD-UHFFFAOYSA-N 1 0 410.566 5.981 50 10 HKCARO Cc1cc(C=C2Sc3ccccc3N2Cc2ccccc2)cc(C)[n+]1-c1ccccc1 ZINC000003178526 132263041 /nfs/dbraw/zinc/26/30/41/132263041.db2.gz VUSKRSKQNSJKAJ-UHFFFAOYSA-N 1 0 421.589 6.948 50 10 HKCARO Cc1cccc(-[n+]2c(C)cc(C=C3Sc4ccc5ccccc5c4N3C)cc2C)c1 ZINC000003178634 132263042 /nfs/dbraw/zinc/26/30/42/132263042.db2.gz AWAKWKAWRPXHJX-UHFFFAOYSA-N 1 0 409.578 6.899 50 10 HKCARO Cc1ccc(-[n+]2c(C)cc(C=C3Sc4ccc5ccccc5c4N3C)cc2C)cc1 ZINC000003179004 132263031 /nfs/dbraw/zinc/26/30/31/132263031.db2.gz DQRYOZDJDSNNFI-UHFFFAOYSA-N 1 0 409.578 6.899 50 10 HKCARO Cc1cc(C=C2Sc3ccc4ccccc4c3N2C)cc(C)[n+]1C[C@H]1CCCO1 ZINC000003181712 568860256 /nfs/dbraw/zinc/86/02/56/568860256.db2.gz RWLZHNUNURLBAY-OAQYLSRUSA-N 1 0 403.571 5.565 50 10 HKCARO C[N@H+](CCOc1ccc(Cl)cc1)Cc1c(O)ccc2cc(Br)ccc21 ZINC000003402282 568857996 /nfs/dbraw/zinc/85/79/96/568857996.db2.gz QPHRNJDFMIGWBY-UHFFFAOYSA-N 1 0 420.734 5.472 50 10 HKCARO CC[C@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2OC)CCO1 ZINC000003999356 568931812 /nfs/dbraw/zinc/93/18/12/568931812.db2.gz MYSHNZYNVKLJHA-CLJLJLNGSA-N 1 0 410.602 5.158 50 10 biogenic HKCARO CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2OC)CCO1 ZINC000003999357 568931890 /nfs/dbraw/zinc/93/18/90/568931890.db2.gz MYSHNZYNVKLJHA-IZZNHLLZSA-N 1 0 410.602 5.158 50 10 biogenic HKCARO COc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)[C@@H]2CCOC(C)(C)C2)cc1 ZINC000003999373 568931888 /nfs/dbraw/zinc/93/18/88/568931888.db2.gz VFGLKIPXEJOLJJ-RDGATRHJSA-N 1 0 410.602 5.230 50 10 biogenic HKCARO COc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)[C@H]2CCOC(C)(C)C2)cc1 ZINC000003999374 568931844 /nfs/dbraw/zinc/93/18/44/568931844.db2.gz VFGLKIPXEJOLJJ-DHLKQENFSA-N 1 0 410.602 5.230 50 10 biogenic HKCARO COc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)[C@@H]2CCOC(C)(C)C2)cc1 ZINC000003999375 568931803 /nfs/dbraw/zinc/93/18/03/568931803.db2.gz VFGLKIPXEJOLJJ-RCZVLFRGSA-N 1 0 410.602 5.230 50 10 biogenic HKCARO COc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)[C@H]2CCOC(C)(C)C2)cc1 ZINC000003999376 568931942 /nfs/dbraw/zinc/93/19/42/568931942.db2.gz VFGLKIPXEJOLJJ-WIOPSUGQSA-N 1 0 410.602 5.230 50 10 biogenic HKCARO COc1ccccc1[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1 ZINC000003999394 568931877 /nfs/dbraw/zinc/93/18/77/568931877.db2.gz UQIXJXNXIKMAAG-FYYLOGMGSA-N 1 0 410.602 5.230 50 10 biogenic HKCARO COc1ccccc1[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1 ZINC000003999395 568931936 /nfs/dbraw/zinc/93/19/36/568931936.db2.gz UQIXJXNXIKMAAG-JTHBVZDNSA-N 1 0 410.602 5.230 50 10 biogenic HKCARO COc1ccccc1[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1 ZINC000003999396 568931817 /nfs/dbraw/zinc/93/18/17/568931817.db2.gz UQIXJXNXIKMAAG-GGAORHGYSA-N 1 0 410.602 5.230 50 10 biogenic HKCARO COc1ccccc1[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1 ZINC000003999397 568931814 /nfs/dbraw/zinc/93/18/14/568931814.db2.gz UQIXJXNXIKMAAG-GMAHTHKFSA-N 1 0 410.602 5.230 50 10 biogenic HKCARO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2C/C=C/c2ccccc2)cc1 ZINC000003999864 568932116 /nfs/dbraw/zinc/93/21/16/568932116.db2.gz HHDZJKDZTMYHPS-AKSHPUQNSA-N 1 0 418.625 5.914 50 10 biogenic HKCARO CCN1c2c(ccc3ccccc23)S/C1=C/c1sc2ccc(OC)cc2[n+]1CC ZINC000004046188 568936204 /nfs/dbraw/zinc/93/62/04/568936204.db2.gz KNEYYEANOCQCMW-UHFFFAOYSA-N 1 0 419.595 6.301 50 10 HKCARO CCN(CC)c1ccc(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)cc1 ZINC000004059079 568880859 /nfs/dbraw/zinc/88/08/59/568880859.db2.gz JOJYMNNDMTWEFJ-FOCLMDBBSA-N 1 0 422.617 8.380 50 10 HKCARO Cc1cc[n+](CCCCC(=O)Nc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000004114015 557515202 /nfs/dbraw/zinc/51/52/02/557515202.db2.gz HCFIAHBYKKSPRL-UHFFFAOYSA-O 1 0 418.477 5.415 50 10 HKCARO CCN1c2cc(Cl)ccc2S/C1=C\c1sc2ccc(Cl)cc2[n+]1CC ZINC000004124949 568915268 /nfs/dbraw/zinc/91/52/68/568915268.db2.gz LFTPLWGIWFMVJN-UHFFFAOYSA-N 1 0 408.399 6.446 50 10 HKCARO CCOC(=O)c1c(CSc2ccc(CC)cc2)oc2ccc(O)c(C[NH+](C)C)c21 ZINC000004311654 568960908 /nfs/dbraw/zinc/96/09/08/568960908.db2.gz RJXSUDNVAHALJK-UHFFFAOYSA-N 1 0 413.539 5.231 50 10 HKCARO CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(OC)cc2)CCO1 ZINC000004333819 558263571 /nfs/dbraw/zinc/26/35/71/558263571.db2.gz HZZLWGJJKYRXMK-FTJBHMTQSA-N 1 0 410.602 5.158 50 10 HKCARO CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(OC)cc2)CCO1 ZINC000004333821 558263544 /nfs/dbraw/zinc/26/35/44/558263544.db2.gz HZZLWGJJKYRXMK-UIOOFZCWSA-N 1 0 410.602 5.158 50 10 HKCARO CC[C@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(OC)cc2)CCO1 ZINC000004333823 558263564 /nfs/dbraw/zinc/26/35/64/558263564.db2.gz HZZLWGJJKYRXMK-CLJLJLNGSA-N 1 0 410.602 5.158 50 10 HKCARO CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(OC)cc2)CCO1 ZINC000004333826 558263616 /nfs/dbraw/zinc/26/36/16/558263616.db2.gz HZZLWGJJKYRXMK-IZZNHLLZSA-N 1 0 410.602 5.158 50 10 HKCARO CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2OC)CCO1 ZINC000004497811 558611802 /nfs/dbraw/zinc/61/18/02/558611802.db2.gz MYSHNZYNVKLJHA-FTJBHMTQSA-N 1 0 410.602 5.158 50 10 HKCARO CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2OC)CCO1 ZINC000004497812 558611813 /nfs/dbraw/zinc/61/18/13/558611813.db2.gz MYSHNZYNVKLJHA-UIOOFZCWSA-N 1 0 410.602 5.158 50 10 HKCARO CCC[N@H+](CC[C@]1(Cc2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1 ZINC000004499106 558612279 /nfs/dbraw/zinc/61/22/79/558612279.db2.gz KSZUJZBVURNBOV-MUUNZHRXSA-N 1 0 422.657 6.173 50 10 HKCARO CCC[N@H+](CC[C@@]1(Cc2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1 ZINC000004499108 558612272 /nfs/dbraw/zinc/61/22/72/558612272.db2.gz KSZUJZBVURNBOV-NDEPHWFRSA-N 1 0 422.657 6.173 50 10 HKCARO CCOC(=O)c1cc(/C=C\c2sc3ccccc3[n+]2C)c2sc3ccccc3n12 ZINC000004531266 557564063 /nfs/dbraw/zinc/56/40/63/557564063.db2.gz HOJRLCKWEMQNGY-UHFFFAOYSA-N 1 0 419.551 5.540 50 10 HKCARO CC[C@@H]1CCCC[N@@H+]1Cc1ccc2c(ccc3c(-c4ccccc4)cc(=O)oc32)c1O ZINC000004540321 558661822 /nfs/dbraw/zinc/66/18/22/558661822.db2.gz GNMXYJGHKAHUCX-HXUWFJFHSA-N 1 0 413.517 6.083 50 10 HKCARO CC[C@H]1CCCC[N@@H+]1Cc1ccc2c(ccc3c(-c4ccccc4)cc(=O)oc32)c1O ZINC000004540322 558661790 /nfs/dbraw/zinc/66/17/90/558661790.db2.gz GNMXYJGHKAHUCX-FQEVSTJZSA-N 1 0 413.517 6.083 50 10 HKCARO c1ccc(OCCOc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000004550910 558682847 /nfs/dbraw/zinc/68/28/47/558682847.db2.gz IDBRQAKSJOFIHP-UHFFFAOYSA-N 1 0 406.485 6.589 50 10 HKCARO O=c1cc(C(F)(F)F)c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2o1 ZINC000004588011 558786632 /nfs/dbraw/zinc/78/66/32/558786632.db2.gz HLPYQPCDBFDTTQ-UHFFFAOYSA-N 1 0 406.363 6.257 50 10 HKCARO CCOc1ccc(-c2c[nH+]c(NCc3cc(Cl)ccc3O)n2C[C@@H](C)CC)cc1 ZINC000004679300 568934981 /nfs/dbraw/zinc/93/49/81/568934981.db2.gz QZJHZTVTTONZFV-INIZCTEOSA-N 1 0 413.949 5.966 50 10 HKCARO CCCCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000004700429 558908056 /nfs/dbraw/zinc/90/80/56/558908056.db2.gz RXKNAWBRWBIOOY-UHFFFAOYSA-N 1 0 414.977 5.087 50 10 HKCARO Cc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000004730069 558986833 /nfs/dbraw/zinc/98/68/33/558986833.db2.gz RONITVBJOUXVAA-QFIPXVFZSA-N 1 0 411.977 5.078 50 10 HKCARO Cc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000004730070 558986857 /nfs/dbraw/zinc/98/68/57/558986857.db2.gz RONITVBJOUXVAA-JOCHJYFZSA-N 1 0 411.977 5.078 50 10 HKCARO CC(C)(C)c1cc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c(C(C)(C)C)c1 ZINC000004980454 535106435 /nfs/dbraw/zinc/10/64/35/535106435.db2.gz JEHLUVSYTORKLT-UHFFFAOYSA-N 1 0 415.021 5.963 50 10 HKCARO CCOc1ccccc1N1CC[NH+](Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000004980609 132297369 /nfs/dbraw/zinc/29/73/69/132297369.db2.gz TUMZCBSXASHDQJ-UHFFFAOYSA-N 1 0 424.629 5.708 50 10 HKCARO COc1ccccc1N1CC[NH+](Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000004981138 132297609 /nfs/dbraw/zinc/29/76/09/132297609.db2.gz GNESKWYNFNEXEY-UHFFFAOYSA-N 1 0 410.602 5.318 50 10 HKCARO COc1cc2c(cc1OC)C[N@H+](Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CC2 ZINC000004989080 557621927 /nfs/dbraw/zinc/62/19/27/557621927.db2.gz RHZGNLHTHGXWSX-UHFFFAOYSA-N 1 0 411.586 5.563 50 10 HKCARO CN(C)c1ccc(/C=C/C2=[NH+]N(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)C2)cc1 ZINC000004995814 559225932 /nfs/dbraw/zinc/22/59/32/559225932.db2.gz YJXSVVJXMDQNKF-ZOYLIWTNSA-N 1 0 410.565 5.839 50 10 HKCARO CN(C)c1ccc(/C=C/C2=[NH+]N(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)C2)cc1 ZINC000004995816 559225934 /nfs/dbraw/zinc/22/59/34/559225934.db2.gz YJXSVVJXMDQNKF-UDKPXMKSSA-N 1 0 410.565 5.839 50 10 HKCARO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1ccccc1O)CC2 ZINC000005010344 569366461 /nfs/dbraw/zinc/36/64/61/569366461.db2.gz CMMRBJKEUPHUEY-DEOSSOPVSA-N 1 0 409.913 5.211 50 10 HKCARO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1ccccc1O)CC2 ZINC000005010345 558781207 /nfs/dbraw/zinc/78/12/07/558781207.db2.gz CMMRBJKEUPHUEY-XMMPIXPASA-N 1 0 409.913 5.211 50 10 HKCARO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCCC3)c21 ZINC000005182491 559289918 /nfs/dbraw/zinc/28/99/18/559289918.db2.gz VHJCUQXSUFRJAJ-UHFFFAOYSA-N 1 0 406.526 5.420 50 10 HKCARO Cc1oc2ccc(O)c(C[NH+]3CCCCC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000005182502 559289940 /nfs/dbraw/zinc/28/99/40/559289940.db2.gz NALSTHBHEYCJPQ-UHFFFAOYSA-N 1 0 406.526 5.808 50 10 HKCARO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCCCC3)c21 ZINC000005182516 559289743 /nfs/dbraw/zinc/28/97/43/559289743.db2.gz PXNPJBVXNSWKLZ-UHFFFAOYSA-N 1 0 420.553 5.810 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)OCCc1ccccc1 ZINC000005182526 559289690 /nfs/dbraw/zinc/28/96/90/559289690.db2.gz OHSZPTUZIROPRC-KRWDZBQOSA-N 1 0 407.510 5.221 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)OCCc1ccccc1 ZINC000005182529 559289766 /nfs/dbraw/zinc/28/97/66/559289766.db2.gz OHSZPTUZIROPRC-QGZVFWFLSA-N 1 0 407.510 5.221 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)OCCOc1ccccc1 ZINC000005182538 559289700 /nfs/dbraw/zinc/28/97/00/559289700.db2.gz WGZHYTGPKKYCJO-KRWDZBQOSA-N 1 0 423.509 5.057 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)OCCOc1ccccc1 ZINC000005182542 559289722 /nfs/dbraw/zinc/28/97/22/559289722.db2.gz WGZHYTGPKKYCJO-QGZVFWFLSA-N 1 0 423.509 5.057 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000005182570 559289774 /nfs/dbraw/zinc/28/97/74/559289774.db2.gz FVYGZWZPPMDTSA-INIZCTEOSA-N 1 0 406.526 5.548 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000005182572 559289708 /nfs/dbraw/zinc/28/97/08/559289708.db2.gz FVYGZWZPPMDTSA-MRXNPFEDSA-N 1 0 406.526 5.548 50 10 HKCARO Cc1oc2ccc(O)c(C[NH+]3CCC(C)CC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000005182616 559289952 /nfs/dbraw/zinc/28/99/52/559289952.db2.gz YPVVAIMOKAZNKM-UHFFFAOYSA-N 1 0 406.526 5.548 50 10 HKCARO Cc1oc2ccc(O)c(C[NH+]3CCC(C)CC3)c2c1C(=O)OCCc1ccccc1 ZINC000005182621 559289999 /nfs/dbraw/zinc/28/99/99/559289999.db2.gz WOMDXMZKHLEBQN-UHFFFAOYSA-N 1 0 407.510 5.078 50 10 HKCARO Cc1oc2ccc(O)c(C[NH+]3CCCCCC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000005182712 559289972 /nfs/dbraw/zinc/28/99/72/559289972.db2.gz MKMRGAPTCYHHJH-UHFFFAOYSA-N 1 0 406.526 5.692 50 10 aggregator HKCARO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCCCCC4)c32)cc1 ZINC000005182714 559289934 /nfs/dbraw/zinc/28/99/34/559289934.db2.gz MGSSSNFDMFQGBL-UHFFFAOYSA-N 1 0 408.498 5.084 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+](C)Cc3ccccc3)c2c1C(=O)Nc1ccccc1 ZINC000005182736 559289944 /nfs/dbraw/zinc/28/99/44/559289944.db2.gz GMRRGWICDATQKO-UHFFFAOYSA-N 1 0 400.478 5.331 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+](C)Cc3ccccc3)c2c1C(=O)Nc1ccccc1C ZINC000005182738 559289978 /nfs/dbraw/zinc/28/99/78/559289978.db2.gz JYKIQKYJTNHQQF-UHFFFAOYSA-N 1 0 414.505 5.640 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+](C)Cc3ccccc3)c2c1C(=O)NCc1ccccc1 ZINC000005182744 557639077 /nfs/dbraw/zinc/63/90/77/557639077.db2.gz WPEJXOJGQCXTRE-UHFFFAOYSA-N 1 0 414.505 5.009 50 10 HKCARO CC[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCC1 ZINC000005182748 559289962 /nfs/dbraw/zinc/28/99/62/559289962.db2.gz PLSSPSAXQGQYQT-UHFFFAOYSA-N 1 0 406.526 5.141 50 10 HKCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2Cc2ccccc2F)cc1 ZINC000005219408 560544139 /nfs/dbraw/zinc/54/41/39/560544139.db2.gz DGFBEHNNOLINPG-DMDYGQEQSA-N 1 0 410.577 5.540 50 10 HKCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2Cc2ccccc2F)cc1 ZINC000005219410 560544155 /nfs/dbraw/zinc/54/41/55/560544155.db2.gz DGFBEHNNOLINPG-ARMFNRFLSA-N 1 0 410.577 5.540 50 10 HKCARO COc1cccc(C[NH2+]C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)c1O ZINC000005242784 560549804 /nfs/dbraw/zinc/54/98/04/560549804.db2.gz UXRDKNGWWVKILZ-RZDMPUFOSA-N 1 0 421.625 6.324 50 10 HKCARO CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)[n+]3ccccc3n2)cc1 ZINC000005248099 568442854 /nfs/dbraw/zinc/44/28/54/568442854.db2.gz LNIXHSHMUIWVTM-UHFFFAOYSA-N 1 0 421.568 5.293 50 10 HKCARO COc1ccccc1[C@@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@H](C(C)C)C1 ZINC000005370639 560574189 /nfs/dbraw/zinc/57/41/89/560574189.db2.gz PXFJASQJVKMLPY-UIOOFZCWSA-N 1 0 410.602 5.014 50 10 HKCARO COc1ccccc1[C@@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@@H](C(C)C)C1 ZINC000005370640 568840292 /nfs/dbraw/zinc/84/02/92/568840292.db2.gz PXFJASQJVKMLPY-FTJBHMTQSA-N 1 0 410.602 5.014 50 10 HKCARO COc1ccccc1[C@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@H](C(C)C)C1 ZINC000005370642 568840318 /nfs/dbraw/zinc/84/03/18/568840318.db2.gz PXFJASQJVKMLPY-IZZNHLLZSA-N 1 0 410.602 5.014 50 10 HKCARO COc1ccccc1[C@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@@H](C(C)C)C1 ZINC000005370643 568840269 /nfs/dbraw/zinc/84/02/69/568840269.db2.gz PXFJASQJVKMLPY-CLJLJLNGSA-N 1 0 410.602 5.014 50 10 HKCARO COc1ccc(/N=N/c2ccc(NCCC[NH+]3CCCCC3)c3c2CCCC3)cn1 ZINC000005423285 557653128 /nfs/dbraw/zinc/65/31/28/557653128.db2.gz SPXAXUZUQHEHJH-BYYHNAKLSA-N 1 0 407.562 5.672 50 10 HKCARO CCN1c2ccc3ccccc3c2S/C1=C\c1sc2ccc(OC)cc2[n+]1CC ZINC000005569142 557662671 /nfs/dbraw/zinc/66/26/71/557662671.db2.gz CVSIYJAAROBGPJ-UHFFFAOYSA-N 1 0 419.595 6.301 50 10 HKCARO CCN1c2ccccc2S/C1=C\C(=C\c1sc2ccccc2[n+]1CC)SC ZINC000005585995 560626582 /nfs/dbraw/zinc/62/65/82/560626582.db2.gz JMCWTQWOHYAEGS-UHFFFAOYSA-N 1 0 411.641 6.386 50 10 HKCARO CC[n+]1c(/C=C2\C=Cc3cc(C)ccc3N2CC)sc2cc(NC(C)=O)ccc21 ZINC000005657314 132307273 /nfs/dbraw/zinc/30/72/73/132307273.db2.gz LKYBBLNVVABHAR-UHFFFAOYSA-O 1 0 404.559 5.370 50 10 HKCARO CC[n+]1c(/C=C\c2cc(C(=O)OC)n3c4ccccc4sc23)sc2ccccc21 ZINC000005733332 569024413 /nfs/dbraw/zinc/02/44/13/569024413.db2.gz GYGMYGDJGJJPGR-UHFFFAOYSA-N 1 0 419.551 5.633 50 10 HKCARO CCc1ccc(NC2=NC(=O)C(=Cc3cc(C)n(-c4cc[nH+]cc4)c3C)S2)cc1 ZINC000005781993 568718738 /nfs/dbraw/zinc/71/87/38/568718738.db2.gz WTAVGDBUMNURPH-KGENOOAVSA-N 1 0 402.523 5.134 50 10 HKCARO C[C@H](OC[C@H](O)C[N@H+](Cc1ccccc1O)C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082908 568996481 /nfs/dbraw/zinc/99/64/81/568996481.db2.gz PCQAVHYILBMYFS-FDDCHVKYSA-N 1 0 417.977 5.319 50 10 HKCARO C[C@@H](OC[C@H](O)C[N@H+](Cc1ccccc1O)C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082910 568996515 /nfs/dbraw/zinc/99/65/15/568996515.db2.gz PCQAVHYILBMYFS-WZONZLPQSA-N 1 0 417.977 5.319 50 10 HKCARO C[C@H](OC[C@@H](O)C[N@H+](Cc1ccccc1O)C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082913 568996492 /nfs/dbraw/zinc/99/64/92/568996492.db2.gz PCQAVHYILBMYFS-MBSDFSHPSA-N 1 0 417.977 5.319 50 10 HKCARO C[C@@H](OC[C@@H](O)C[N@H+](Cc1ccccc1O)C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082917 568996525 /nfs/dbraw/zinc/99/65/25/568996525.db2.gz PCQAVHYILBMYFS-JPYJTQIMSA-N 1 0 417.977 5.319 50 10 HKCARO Cc1cc(C=C2Sc3ccc4ccccc4c3N2C)cc(C)[n+]1C[C@@H]1CCCO1 ZINC000006235995 569034036 /nfs/dbraw/zinc/03/40/36/569034036.db2.gz RWLZHNUNURLBAY-NRFANRHFSA-N 1 0 403.571 5.565 50 10 HKCARO O=C1c2ccccc2C(=O)c2c(Nc3c4ccccc4[nH+]c4ccccc43)cccc21 ZINC000006548868 569064831 /nfs/dbraw/zinc/06/48/31/569064831.db2.gz DJYPKJXYRRIRDL-UHFFFAOYSA-N 1 0 400.437 5.907 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+](CC(C)C)CC(C)C)cc1)CCCC2 ZINC000006751337 569110112 /nfs/dbraw/zinc/11/01/12/569110112.db2.gz ZUEVONKRHVNREI-UHFFFAOYSA-N 1 0 423.645 5.398 50 10 HKCARO COc1cccc(C[NH2+]C[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)c1O ZINC000006763179 569114253 /nfs/dbraw/zinc/11/42/53/569114253.db2.gz UXRDKNGWWVKILZ-MYKRZTLLSA-N 1 0 421.625 6.324 50 10 HKCARO COc1cccc(C[NH2+]C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)c1O ZINC000006763186 569114243 /nfs/dbraw/zinc/11/42/43/569114243.db2.gz UXRDKNGWWVKILZ-FPNNDXFKSA-N 1 0 421.625 6.324 50 10 HKCARO COc1cccc(C[NH2+]C[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)c1O ZINC000006763192 569114221 /nfs/dbraw/zinc/11/42/21/569114221.db2.gz UXRDKNGWWVKILZ-PKXQUSJVSA-N 1 0 421.625 6.324 50 10 HKCARO CC[NH+](CC)CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000006782008 569120487 /nfs/dbraw/zinc/12/04/87/569120487.db2.gz RDFNTLZQIUIMDQ-UHFFFAOYSA-N 1 0 415.581 5.095 50 10 HKCARO CC(C)Oc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)C2CCCCC2)cc1 ZINC000006804506 569131438 /nfs/dbraw/zinc/13/14/38/569131438.db2.gz GHXNICVVGOOXJD-MHZLTWQESA-N 1 0 408.630 6.384 50 10 HKCARO CC(C)Oc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)C2CCCCC2)cc1 ZINC000006804507 569131421 /nfs/dbraw/zinc/13/14/21/569131421.db2.gz GHXNICVVGOOXJD-HHHXNRCGSA-N 1 0 408.630 6.384 50 10 HKCARO Cc1oc2ccc(O)c(C[N@H+](C)Cc3ccccc3)c2c1C(=O)NC1CCCCC1 ZINC000006811160 569135982 /nfs/dbraw/zinc/13/59/82/569135982.db2.gz MGXQSNGOMURLFO-UHFFFAOYSA-N 1 0 406.526 5.141 50 10 HKCARO COc1ccc2[nH+]c3cc(Cl)ccc3c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000006822514 132318048 /nfs/dbraw/zinc/31/80/48/132318048.db2.gz XUDLJZOTKFAMSQ-UHFFFAOYSA-N 1 0 403.913 5.377 50 10 HKCARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1 ZINC000006877893 569164874 /nfs/dbraw/zinc/16/48/74/569164874.db2.gz IDYFQSGTVGZMCQ-HSZRJFAPSA-N 1 0 407.602 5.049 50 10 HKCARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1 ZINC000006877894 569164809 /nfs/dbraw/zinc/16/48/09/569164809.db2.gz IDYFQSGTVGZMCQ-QHCPKHFHSA-N 1 0 407.602 5.049 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)cc1)CCCC2 ZINC000006877903 569164911 /nfs/dbraw/zinc/16/49/11/569164911.db2.gz HLHRCNUSDQNJBQ-BGYRXZFFSA-N 1 0 407.602 5.047 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)cc1)CCCC2 ZINC000006877904 569164864 /nfs/dbraw/zinc/16/48/64/569164864.db2.gz HLHRCNUSDQNJBQ-PMACEKPBSA-N 1 0 407.602 5.047 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)cc1)CCCC2 ZINC000006877905 569164868 /nfs/dbraw/zinc/16/48/68/569164868.db2.gz HLHRCNUSDQNJBQ-WOJBJXKFSA-N 1 0 407.602 5.047 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc1)CC[C@H](C)C2 ZINC000006877982 569164853 /nfs/dbraw/zinc/16/48/53/569164853.db2.gz SSVHYWMEZXNGEW-PCCBWWKXSA-N 1 0 421.629 5.008 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc1)CC[C@H](C)C2 ZINC000006877984 569164902 /nfs/dbraw/zinc/16/49/02/569164902.db2.gz SSVHYWMEZXNGEW-PWRODBHTSA-N 1 0 421.629 5.008 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)cc1)CC[C@H](C)C2 ZINC000006877987 569164824 /nfs/dbraw/zinc/16/48/24/569164824.db2.gz HULANHNBNWIAED-PCCBWWKXSA-N 1 0 421.629 5.293 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)cc1)CC[C@H](C)C2 ZINC000006877989 569164891 /nfs/dbraw/zinc/16/48/91/569164891.db2.gz HULANHNBNWIAED-PWRODBHTSA-N 1 0 421.629 5.293 50 10 HKCARO COc1ccc2ccc(O)c(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)c2c1 ZINC000008232246 568984479 /nfs/dbraw/zinc/98/44/79/568984479.db2.gz DHCDRLTVMYNUQX-JOCHJYFZSA-N 1 0 405.494 5.052 50 10 HKCARO COc1ccc2ccc(O)c(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)c2c1 ZINC000008232248 568984544 /nfs/dbraw/zinc/98/45/44/568984544.db2.gz DHCDRLTVMYNUQX-QFIPXVFZSA-N 1 0 405.494 5.052 50 10 HKCARO COc1ccc([C@@H](c2ccc3c(OC)cccc3c2O)[NH+]2CCCCC2)c(OC)c1 ZINC000009420851 571256904 /nfs/dbraw/zinc/25/69/04/571256904.db2.gz DRGFMGYCEHMZON-DEOSSOPVSA-N 1 0 407.510 5.147 50 10 HKCARO COc1ccc([C@H](c2ccc3c(OC)cccc3c2O)[NH+]2CCCCC2)c(OC)c1 ZINC000009420852 571256976 /nfs/dbraw/zinc/25/69/76/571256976.db2.gz DRGFMGYCEHMZON-XMMPIXPASA-N 1 0 407.510 5.147 50 10 HKCARO Oc1ccc(-c2ccccn2)cc1C[NH2+][C@@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000011786079 558276200 /nfs/dbraw/zinc/27/62/00/558276200.db2.gz XVRJUKHJDAIXGK-VWLOTQADSA-N 1 0 400.909 5.987 50 10 HKCARO Oc1ccc(-c2ccccn2)cc1C[NH2+][C@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000011786080 558276299 /nfs/dbraw/zinc/27/62/99/558276299.db2.gz XVRJUKHJDAIXGK-RUZDIDTESA-N 1 0 400.909 5.987 50 10 HKCARO CCCC[NH2+]C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000011840440 132351353 /nfs/dbraw/zinc/35/13/53/132351353.db2.gz RIHZYYWHZLUZML-UHFFFAOYSA-N 1 0 419.491 5.316 50 10 HKCARO COc1ccc(OC)c(-c2ccc(O)c(C[NH2+]Cc3cccc(C(F)(F)F)c3)c2)c1 ZINC000011909397 558296350 /nfs/dbraw/zinc/29/63/50/558296350.db2.gz WFVZUYSZISVRPI-UHFFFAOYSA-N 1 0 417.427 5.385 50 10 HKCARO Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000011944377 558302088 /nfs/dbraw/zinc/30/20/88/558302088.db2.gz BTPHUKIPMONUIK-INIZCTEOSA-N 1 0 404.913 5.124 50 10 HKCARO Cc1cc(F)ccc1NC(=O)CC[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000011944380 558302025 /nfs/dbraw/zinc/30/20/25/558302025.db2.gz BTPHUKIPMONUIK-MRXNPFEDSA-N 1 0 404.913 5.124 50 10 HKCARO Oc1ccc(-c2nc3ccccc3s2)cc1CN1CCC([NH+]2CCCCC2)CC1 ZINC000012040943 558312803 /nfs/dbraw/zinc/31/28/03/558312803.db2.gz HLGSQFGHXNYZBH-UHFFFAOYSA-N 1 0 407.583 5.119 50 10 HKCARO COCc1cc(C[NH2+][C@@H](C)c2cnn(-c3cccc4ccccc43)c2C)ccc1OC ZINC000012076185 558319951 /nfs/dbraw/zinc/31/99/51/558319951.db2.gz ZYOKHRHTMFLMJA-SFHVURJKSA-N 1 0 415.537 5.340 50 10 HKCARO COCc1cc(C[NH2+][C@H](C)c2cnn(-c3cccc4ccccc43)c2C)ccc1OC ZINC000012076188 558319968 /nfs/dbraw/zinc/31/99/68/558319968.db2.gz ZYOKHRHTMFLMJA-GOSISDBHSA-N 1 0 415.537 5.340 50 10 HKCARO COc1cccc(C[NH+]2CCC(c3n[nH]cc3-c3ccc4ccccc4c3)CC2)c1O ZINC000012150932 558339185 /nfs/dbraw/zinc/33/91/85/558339185.db2.gz CLMAUKSQLVCFBM-UHFFFAOYSA-N 1 0 413.521 5.324 50 10 HKCARO CCOc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1O ZINC000012151041 558339118 /nfs/dbraw/zinc/33/91/18/558339118.db2.gz QEJOOLDERKEIGD-KRWDZBQOSA-N 1 0 411.933 5.214 50 10 HKCARO COc1cccc(-c2ccc(O)c(C[NH2+]CCC(c3ccccc3)c3ccccc3)c2)n1 ZINC000012152988 558339538 /nfs/dbraw/zinc/33/95/38/558339538.db2.gz DYQLCLQSGXTQED-UHFFFAOYSA-N 1 0 424.544 5.775 50 10 HKCARO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH2+]C(c1ccccc1)c1ccccc1 ZINC000012211871 558354144 /nfs/dbraw/zinc/35/41/44/558354144.db2.gz RTEVHTKTFQTDJD-UHFFFAOYSA-N 1 0 422.553 6.548 50 10 HKCARO Oc1ccccc1C[NH+]1CCC(c2n[nH]cc2-c2cccc(C(F)(F)F)c2)CC1 ZINC000012217529 558354233 /nfs/dbraw/zinc/35/42/33/558354233.db2.gz WXRWIOSJBOGJTH-UHFFFAOYSA-N 1 0 401.432 5.181 50 10 HKCARO Cc1cc(-c2ccc(O)c(C[NH+]3CCN(c4ccccc4)CC3)c2)c2ccccc2n1 ZINC000012218382 132356866 /nfs/dbraw/zinc/35/68/66/132356866.db2.gz RVJWDMFHPKBBHB-UHFFFAOYSA-N 1 0 409.533 5.238 50 10 HKCARO COc1ccc(O)c(C[NH+]2CCC(c3n[nH]cc3-c3ccc4ccccc4c3)CC2)c1 ZINC000012246146 558361652 /nfs/dbraw/zinc/36/16/52/558361652.db2.gz QFSRGPXOVCUYGP-UHFFFAOYSA-N 1 0 413.521 5.324 50 10 HKCARO COc1cccc(O)c1C[NH+]1CCC(c2n[nH]cc2-c2ccc3ccccc3c2)CC1 ZINC000012246550 558361587 /nfs/dbraw/zinc/36/15/87/558361587.db2.gz UCSQYGWXQAHTCC-UHFFFAOYSA-N 1 0 413.521 5.324 50 10 HKCARO Oc1ccc(-c2ccc3c(c2)OCO3)cc1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000012329187 558383712 /nfs/dbraw/zinc/38/37/12/558383712.db2.gz ZUBWBRWDCOFKED-UHFFFAOYSA-N 1 0 401.506 5.243 50 10 HKCARO COc1ccc(OC)c(-c2ccc(O)c(C[N@H+]3CC=C(c4ccc(F)cc4)CC3)c2)c1 ZINC000012450962 558416129 /nfs/dbraw/zinc/41/61/29/558416129.db2.gz BTYQMSBHOBXIJR-UHFFFAOYSA-N 1 0 419.496 5.505 50 10 HKCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2Cc2ccccc2F)cc1 ZINC000013779081 558592909 /nfs/dbraw/zinc/59/29/09/558592909.db2.gz DGFBEHNNOLINPG-SKBVVQJISA-N 1 0 410.577 5.540 50 10 HKCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2Cc2ccccc2F)cc1 ZINC000013779085 558592890 /nfs/dbraw/zinc/59/28/90/558592890.db2.gz DGFBEHNNOLINPG-LGPLSSKUSA-N 1 0 410.577 5.540 50 10 HKCARO CCOCc1cc(C[NH2+][C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)ccc1OC ZINC000014976801 558689426 /nfs/dbraw/zinc/68/94/26/558689426.db2.gz QNZLODMQAFNMGN-HSZRJFAPSA-N 1 0 419.569 5.201 50 10 HKCARO CCOCc1cc(C[NH2+][C@H]2CCCc3c2cnn3-c2cccc(C)c2C)ccc1OC ZINC000014976804 558689413 /nfs/dbraw/zinc/68/94/13/558689413.db2.gz QNZLODMQAFNMGN-QHCPKHFHSA-N 1 0 419.569 5.201 50 10 HKCARO Oc1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015008170 558699207 /nfs/dbraw/zinc/69/92/07/558699207.db2.gz UNKJTRLNJAZYBS-QGZVFWFLSA-N 1 0 401.432 5.181 50 10 HKCARO Oc1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015008172 558699322 /nfs/dbraw/zinc/69/93/22/558699322.db2.gz UNKJTRLNJAZYBS-KRWDZBQOSA-N 1 0 401.432 5.181 50 10 HKCARO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccccc2O)C1)Nc1ccc(C(F)(F)F)cc1 ZINC000015077734 558717241 /nfs/dbraw/zinc/71/72/41/558717241.db2.gz UQUBODHSAYEYIB-INIZCTEOSA-N 1 0 406.448 5.042 50 10 HKCARO O=C(CC[C@H]1CCC[N@@H+](Cc2ccccc2O)C1)Nc1ccc(C(F)(F)F)cc1 ZINC000015077736 558717281 /nfs/dbraw/zinc/71/72/81/558717281.db2.gz UQUBODHSAYEYIB-MRXNPFEDSA-N 1 0 406.448 5.042 50 10 HKCARO CC1=C[C@H](N=Nc2ccccc2[N+](=O)[O-])C(N)=C(N=Nc2ccccc2[N+](=O)[O-])C1=[NH2+] ZINC000015162100 568982386 /nfs/dbraw/zinc/98/23/86/568982386.db2.gz GMJVNQZGAAVHPY-CVZGCPHZSA-N 1 0 420.389 5.107 50 10 HKCARO CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C[NH2+]Cc3ccc(O)c(O)c3)CCC[C@]21C ZINC000015225440 569357231 /nfs/dbraw/zinc/35/72/31/569357231.db2.gz MVEQVHMCOXYWCT-ZONZVBGPSA-N 1 0 407.598 6.021 50 10 HKCARO CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[NH2+]Cc3ccc(O)c(O)c3)CCC[C@]21C ZINC000015225442 558988110 /nfs/dbraw/zinc/98/81/10/558988110.db2.gz MVEQVHMCOXYWCT-KWXIBIRDSA-N 1 0 407.598 6.021 50 10 HKCARO CN(C)c1ccc(C[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 ZINC000015581243 558744600 /nfs/dbraw/zinc/74/46/00/558744600.db2.gz IFAASESRJAYROE-UHFFFAOYSA-N 1 0 400.501 5.034 50 10 HKCARO Cn1c2ccccc2[n+]2c1SCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=N2 ZINC000015973861 569025207 /nfs/dbraw/zinc/02/52/07/569025207.db2.gz BPADMUDPNVXFJF-UHFFFAOYSA-O 1 0 408.591 5.125 50 10 HKCARO Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C[NH2+]Cc1ccc(N(C)C)cc1 ZINC000017318050 560708803 /nfs/dbraw/zinc/70/88/03/560708803.db2.gz NKGQNRQJRKKZIJ-UHFFFAOYSA-N 1 0 417.384 5.211 50 10 HKCARO CC(C)(C)c1ccc(O)c(CN2CC[NH+](Cc3cc(C(C)(C)C)ccc3O)CC2)c1 ZINC000019313326 569416275 /nfs/dbraw/zinc/41/62/75/569416275.db2.gz GPWSYMDQFUVVMK-UHFFFAOYSA-N 1 0 410.602 5.011 50 10 HKCARO CC(C)(C)c1cc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)c(O)c(C(C)(C)C)c1 ZINC000019633738 558947198 /nfs/dbraw/zinc/94/71/98/558947198.db2.gz YPVCQKVQWMCQOP-JLHYYAGUSA-N 1 0 420.641 5.818 50 10 HKCARO CCCC[NH+](CCCC)CN1C(=O)S/C(=C/c2ccc(N(CC)CC)cc2)C1=O ZINC000019853721 558296098 /nfs/dbraw/zinc/29/60/98/558296098.db2.gz GMYZRMMNYBKANR-HEHNFIMWSA-N 1 0 417.619 5.429 50 10 HKCARO Cc1cnc(C)c(-c2ccc(O)c(C[NH2+]CC(c3ccccc3)c3ccccc3)c2)n1 ZINC000019953564 558315034 /nfs/dbraw/zinc/31/50/34/558315034.db2.gz UXUCTOZXVTZKMV-UHFFFAOYSA-N 1 0 409.533 5.388 50 10 HKCARO CCC[NH+](CCC)Cn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000020230730 558350072 /nfs/dbraw/zinc/35/00/72/558350072.db2.gz IXNILRJKOCDOAS-JJIBRWJFSA-N 1 0 414.553 5.527 50 10 HKCARO CCCC[N@H+](C)Cn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000020233266 558350509 /nfs/dbraw/zinc/35/05/09/558350509.db2.gz AGDWQASCZMMXMS-XQNSMLJCSA-N 1 0 400.526 5.137 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc1)CC[C@@H](C)C2 ZINC000020532491 568628048 /nfs/dbraw/zinc/62/80/48/568628048.db2.gz SSVHYWMEZXNGEW-NJYVYQBISA-N 1 0 421.629 5.008 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc1)CC[C@@H](C)C2 ZINC000020532492 525623053 /nfs/dbraw/zinc/62/30/53/525623053.db2.gz SSVHYWMEZXNGEW-NJDAHSKKSA-N 1 0 421.629 5.008 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)cc1)CC[C@@H](C)C2 ZINC000020532496 568628087 /nfs/dbraw/zinc/62/80/87/568628087.db2.gz HULANHNBNWIAED-NJYVYQBISA-N 1 0 421.629 5.293 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)cc1)CCCCC2 ZINC000020532506 568628239 /nfs/dbraw/zinc/62/82/39/568628239.db2.gz SNQSGRMQWHYHFE-NHCUHLMSSA-N 1 0 421.629 5.437 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)cc1)CCCCC2 ZINC000020532507 568628424 /nfs/dbraw/zinc/62/84/24/568628424.db2.gz SNQSGRMQWHYHFE-OYRHEFFESA-N 1 0 421.629 5.437 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)cc1)CCCCC2 ZINC000020532508 568628388 /nfs/dbraw/zinc/62/83/88/568628388.db2.gz SNQSGRMQWHYHFE-SFTDATJTSA-N 1 0 421.629 5.437 50 10 HKCARO C[NH+](C)CCN(Cc1ccccc1)Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000020784436 558413435 /nfs/dbraw/zinc/41/34/35/558413435.db2.gz DSVNSFQYAABUED-UHFFFAOYSA-N 1 0 417.578 5.233 50 10 HKCARO CCN1c2ccc(C)cc2S/C1=C\c1ccc2cc(NC(C)=O)ccc2[n+]1CC ZINC000020807349 568643917 /nfs/dbraw/zinc/64/39/17/568643917.db2.gz RDANMAUBVWJBOC-UHFFFAOYSA-O 1 0 404.559 5.345 50 10 HKCARO CCCCN1c2ccc(NC(C)=O)cc2S/C1=C\c1ccc2ccccc2[n+]1CC ZINC000020807352 568644033 /nfs/dbraw/zinc/64/40/33/568644033.db2.gz BKJKKYOQFLUKGS-UHFFFAOYSA-O 1 0 418.586 5.816 50 10 HKCARO CCN1c2ccc(NC(C)=O)cc2S/C1=C\c1ccc2ccc(OC)cc2[n+]1CC ZINC000020807355 568644082 /nfs/dbraw/zinc/64/40/82/568644082.db2.gz ZMZUDHUTQQMUAD-UHFFFAOYSA-O 1 0 420.558 5.045 50 10 HKCARO CCCN1c2cc(OC)ccc2S/C1=C\c1ccc2cc(C)ccc2[n+]1CCC ZINC000020807361 568644052 /nfs/dbraw/zinc/64/40/52/568644052.db2.gz AIPWUINGUYKDCP-UHFFFAOYSA-N 1 0 405.587 6.175 50 10 HKCARO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000020910048 558422171 /nfs/dbraw/zinc/42/21/71/558422171.db2.gz VVVQMKIOPZYXBW-CYBMUJFWSA-N 1 0 403.860 5.094 50 10 HKCARO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000020910051 558422188 /nfs/dbraw/zinc/42/21/88/558422188.db2.gz VVVQMKIOPZYXBW-ZDUSSCGKSA-N 1 0 403.860 5.094 50 10 HKCARO Oc1ccc2ccccc2c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000021548841 568714070 /nfs/dbraw/zinc/71/40/70/568714070.db2.gz RRAGSOSERURBGH-UHFFFAOYSA-N 1 0 408.545 5.453 50 10 HKCARO C[C@H](Cc1cc(N2C[C@@H](C)[NH2+][C@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000022023119 132474209 /nfs/dbraw/zinc/47/42/09/132474209.db2.gz XNKLWIDARJREHD-CSRXQTJBSA-N 1 0 411.590 5.176 50 10 HKCARO C[C@H](Cc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000022023120 558458617 /nfs/dbraw/zinc/45/86/17/558458617.db2.gz XNKLWIDARJREHD-MHQIZXMYSA-N 1 0 411.590 5.176 50 10 HKCARO C[C@@H](Cc1cc(N2C[C@@H](C)[NH2+][C@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000022023121 569008136 /nfs/dbraw/zinc/00/81/36/569008136.db2.gz XNKLWIDARJREHD-RUIVUDJLSA-N 1 0 411.590 5.176 50 10 HKCARO C[C@@H](Cc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000022023122 558458569 /nfs/dbraw/zinc/45/85/69/558458569.db2.gz XNKLWIDARJREHD-MHOASDCZSA-N 1 0 411.590 5.176 50 10 HKCARO Cc1cc(O)c(C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(C)C ZINC000022029513 558459046 /nfs/dbraw/zinc/45/90/46/558459046.db2.gz GQDNGQVHSGPSOG-UHFFFAOYSA-N 1 0 414.593 5.731 50 10 HKCARO COP(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)cc1)OC ZINC000025999566 568990658 /nfs/dbraw/zinc/99/06/58/568990658.db2.gz GSXYLGBSHNWCQJ-UHFFFAOYSA-N 1 0 407.410 6.253 50 10 HKCARO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2C/C=C/c2ccccc2)cc1 ZINC000026771916 569357822 /nfs/dbraw/zinc/35/78/22/569357822.db2.gz HHDZJKDZTMYHPS-NWLCPASWSA-N 1 0 418.625 5.914 50 10 biogenic HKCARO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2C/C=C/c2ccccc2)cc1 ZINC000026771918 569357851 /nfs/dbraw/zinc/35/78/51/569357851.db2.gz HHDZJKDZTMYHPS-CAISPOGKSA-N 1 0 418.625 5.914 50 10 biogenic HKCARO CCCC[NH+](CCCC)CN1C(=O)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O ZINC000027471681 558673501 /nfs/dbraw/zinc/67/35/01/558673501.db2.gz GMYZRMMNYBKANR-FXBPSFAMSA-N 1 0 417.619 5.429 50 10 HKCARO CN(C)c1ccc(C[NH2+]CC[C@@]2(Cc3ccc(Cl)cc3)CCOC(C)(C)C2)cc1 ZINC000032074591 522209564 /nfs/dbraw/zinc/20/95/64/522209564.db2.gz UTZYUTKEYFHNDB-VWLOTQADSA-N 1 0 415.021 5.704 50 10 HKCARO CN(C)c1ccc(C[NH2+]CC[C@]2(Cc3ccc(Cl)cc3)CCOC(C)(C)C2)cc1 ZINC000032074593 522207717 /nfs/dbraw/zinc/20/77/17/522207717.db2.gz UTZYUTKEYFHNDB-RUZDIDTESA-N 1 0 415.021 5.704 50 10 HKCARO CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[NH2+]Cc3ccc(O)c(O)c3)CCC[C@@]21C ZINC000033911926 559292021 /nfs/dbraw/zinc/29/20/21/559292021.db2.gz MVEQVHMCOXYWCT-PVHODMMVSA-N 1 0 407.598 6.021 50 10 HKCARO Cc1cccc(N(C(=O)c2ccccc2F)C2CC[NH+](Cc3ccccc3O)CC2)c1 ZINC000034680503 557382182 /nfs/dbraw/zinc/38/21/82/557382182.db2.gz LAAGBMXUTGJQDX-UHFFFAOYSA-N 1 0 418.512 5.151 50 10 HKCARO CN(C)c1ccc(C[NH+]2CCC(N(C(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000034682531 557384369 /nfs/dbraw/zinc/38/43/69/557384369.db2.gz QDXJXMJVZZSULS-UHFFFAOYSA-N 1 0 413.565 5.064 50 10 HKCARO Cc1ccc(N(C(=O)CC(C)C)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682920 557384913 /nfs/dbraw/zinc/38/49/13/557384913.db2.gz LIAOPRNFDDTWDI-UHFFFAOYSA-N 1 0 407.602 5.105 50 10 HKCARO Cc1cccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3O)CC2)c1 ZINC000034683202 557386130 /nfs/dbraw/zinc/38/61/30/557386130.db2.gz FFIFZRPPOVNDKW-UHFFFAOYSA-N 1 0 418.512 5.151 50 10 HKCARO Cc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683319 557386063 /nfs/dbraw/zinc/38/60/63/557386063.db2.gz HAOOXKXGSKWIJC-UHFFFAOYSA-N 1 0 400.522 5.012 50 10 HKCARO Cc1ccc(C(=O)N(c2ccc(C)cc2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683323 557386108 /nfs/dbraw/zinc/38/61/08/557386108.db2.gz OVLJQCJVEHNWQJ-UHFFFAOYSA-N 1 0 414.549 5.320 50 10 HKCARO Cc1ccc(N(C(=O)c2ccccc2F)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683327 557386219 /nfs/dbraw/zinc/38/62/19/557386219.db2.gz KMKBRFSNYACRHL-UHFFFAOYSA-N 1 0 418.512 5.151 50 10 HKCARO Cc1ccc(N(C(=O)c2cccc(C)c2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683358 557386137 /nfs/dbraw/zinc/38/61/37/557386137.db2.gz UROLXLPBOSHRIX-UHFFFAOYSA-N 1 0 414.549 5.320 50 10 HKCARO Cc1cccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3O)CC2)c1 ZINC000034683369 557386144 /nfs/dbraw/zinc/38/61/44/557386144.db2.gz SLRLRPUTLPDOEC-UHFFFAOYSA-N 1 0 400.522 5.012 50 10 HKCARO Cc1ccc(C(=O)N(c2cccc(C)c2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683372 557386196 /nfs/dbraw/zinc/38/61/96/557386196.db2.gz ZIBNLMAILLVVJF-UHFFFAOYSA-N 1 0 414.549 5.320 50 10 HKCARO CCc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683404 557386074 /nfs/dbraw/zinc/38/60/74/557386074.db2.gz RQLOHUOKVOCRJZ-UHFFFAOYSA-N 1 0 414.549 5.266 50 10 HKCARO Cc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683565 557386957 /nfs/dbraw/zinc/38/69/57/557386957.db2.gz JITHSLQMQVORKD-UHFFFAOYSA-N 1 0 418.512 5.151 50 10 HKCARO Cc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3O)CC2)cc1F ZINC000034683635 557386826 /nfs/dbraw/zinc/38/68/26/557386826.db2.gz QTXXCACOSKHEGV-UHFFFAOYSA-N 1 0 418.512 5.151 50 10 HKCARO CCOc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1O ZINC000035999610 558796377 /nfs/dbraw/zinc/79/63/77/558796377.db2.gz QEJOOLDERKEIGD-QGZVFWFLSA-N 1 0 411.933 5.214 50 10 HKCARO COc1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1O ZINC000036347384 569143747 /nfs/dbraw/zinc/14/37/47/569143747.db2.gz KNRRLBQVRWZMEO-NRFANRHFSA-N 1 0 416.443 5.216 50 10 HKCARO COc1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1O ZINC000036347385 569143794 /nfs/dbraw/zinc/14/37/94/569143794.db2.gz KNRRLBQVRWZMEO-OAQYLSRUSA-N 1 0 416.443 5.216 50 10 HKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1 ZINC000036347392 569143814 /nfs/dbraw/zinc/14/38/14/569143814.db2.gz BWPVJELHAPNDQG-QFIPXVFZSA-N 1 0 400.444 5.516 50 10 HKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1 ZINC000036347393 569143763 /nfs/dbraw/zinc/14/37/63/569143763.db2.gz BWPVJELHAPNDQG-JOCHJYFZSA-N 1 0 400.444 5.516 50 10 HKCARO COc1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(C(C)(C)C)cc2)c1O ZINC000036347869 569144208 /nfs/dbraw/zinc/14/42/08/569144208.db2.gz DOYKPLGJPIRTEI-XMMPIXPASA-N 1 0 404.554 5.495 50 10 HKCARO COc1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(C(C)(C)C)cc2)c1O ZINC000036347870 569144323 /nfs/dbraw/zinc/14/43/23/569144323.db2.gz DOYKPLGJPIRTEI-DEOSSOPVSA-N 1 0 404.554 5.495 50 10 HKCARO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2C/C=C/c2ccccc2)cc1 ZINC000037243119 569243147 /nfs/dbraw/zinc/24/31/47/569243147.db2.gz HHDZJKDZTMYHPS-QXXWXNSCSA-N 1 0 418.625 5.914 50 10 biogenic HKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523523 569303670 /nfs/dbraw/zinc/30/36/70/569303670.db2.gz GCYNCVJJBCZTTQ-QFIPXVFZSA-N 1 0 400.444 5.516 50 10 HKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523524 569303685 /nfs/dbraw/zinc/30/36/85/569303685.db2.gz GCYNCVJJBCZTTQ-JOCHJYFZSA-N 1 0 400.444 5.516 50 10 HKCARO CN1c2ccc(-c3nc4ccccc4o3)cc2S/C1=C\c1cc[n+](C)c2ccccc12 ZINC000038386301 558811287 /nfs/dbraw/zinc/81/12/87/558811287.db2.gz UZKXDKNAMZZJGO-UHFFFAOYSA-N 1 0 422.533 6.013 50 10 HKCARO CN(C)c1ccc(CN(C)C(=O)Nc2ccccc2C[N@H+](C)C2CCCCC2)cc1 ZINC000040103368 571163978 /nfs/dbraw/zinc/16/39/78/571163978.db2.gz JPDWYIMZDIDGIE-UHFFFAOYSA-N 1 0 408.590 5.181 50 10 HKCARO COc1cccc(O)c1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cccc3ccccc32)C1 ZINC000043125167 526212418 /nfs/dbraw/zinc/21/24/18/526212418.db2.gz FLSFNOGHRZSFOP-IBGZPJMESA-N 1 0 413.521 5.324 50 10 HKCARO COc1cccc(O)c1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc3ccccc32)C1 ZINC000043125169 526213593 /nfs/dbraw/zinc/21/35/93/526213593.db2.gz FLSFNOGHRZSFOP-LJQANCHMSA-N 1 0 413.521 5.324 50 10 HKCARO CN(C)c1ccc(/C=C2/CCC[C@@H]3C2=[NH+]N(c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000051330431 560875090 /nfs/dbraw/zinc/87/50/90/560875090.db2.gz HKJGCWZUJLPCAB-YDIMLHFOSA-N 1 0 407.561 6.554 50 10 HKCARO CN(C)c1ccc(/C=C2/CCC[C@H]3C2=[NH+]N(c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000051330433 560875105 /nfs/dbraw/zinc/87/51/05/560875105.db2.gz HKJGCWZUJLPCAB-GAVBXWKISA-N 1 0 407.561 6.554 50 10 HKCARO CN(C)c1ccc(/C=C2/CCC[C@@H]3C2=[NH+]N(c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000051330435 560875065 /nfs/dbraw/zinc/87/50/65/560875065.db2.gz HKJGCWZUJLPCAB-MEBUARIASA-N 1 0 407.561 6.554 50 10 HKCARO CN(C)c1ccc(/C=C2/CCC[C@H]3C2=[NH+]N(c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000051330436 560875145 /nfs/dbraw/zinc/87/51/45/560875145.db2.gz HKJGCWZUJLPCAB-OYHLURKOSA-N 1 0 407.561 6.554 50 10 HKCARO Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000054073021 558866069 /nfs/dbraw/zinc/86/60/69/558866069.db2.gz XVRZJRLCQKYZRZ-UHFFFAOYSA-N 1 0 413.487 5.435 50 10 HKCARO CC(C)(C)c1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c(C(C)(C)C)c1 ZINC000055292318 558878682 /nfs/dbraw/zinc/87/86/82/558878682.db2.gz BDKDSGJAYUCCDW-UHFFFAOYSA-N 1 0 415.021 5.963 50 10 HKCARO COc1ccc(N2CC[NH+](Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1 ZINC000055543538 568779056 /nfs/dbraw/zinc/77/90/56/568779056.db2.gz RMCQYBWYIYKNPV-UHFFFAOYSA-N 1 0 408.929 5.463 50 10 HKCARO CC(C)(C)c1cc(C[NH+]2CCN(c3ccccc3Cl)CC2)c(O)c(C(C)(C)C)c1 ZINC000057395033 568831607 /nfs/dbraw/zinc/83/16/07/568831607.db2.gz HMAJXTGBADJPHY-UHFFFAOYSA-N 1 0 415.021 5.963 50 10 HKCARO Cc1ccc(Cl)cc1N1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000058160387 558905076 /nfs/dbraw/zinc/90/50/76/558905076.db2.gz KNQCJBGOLVFZGZ-UHFFFAOYSA-N 1 0 401.337 5.483 50 10 HKCARO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](Nc2nc(C(F)F)nc3ccccc32)C1 ZINC000072275428 558701907 /nfs/dbraw/zinc/70/19/07/558701907.db2.gz YDMKQJYJOHBBCV-OAHLLOKOSA-N 1 0 418.875 5.003 50 10 HKCARO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@H](Nc2nc(C(F)F)nc3ccccc32)C1 ZINC000072275429 558701896 /nfs/dbraw/zinc/70/18/96/558701896.db2.gz YDMKQJYJOHBBCV-HNNXBMFYSA-N 1 0 418.875 5.003 50 10 HKCARO CCN(C)c1ccc(C[NH2+]Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)cc1F ZINC000072289939 558724304 /nfs/dbraw/zinc/72/43/04/558724304.db2.gz WIESAIAWFWIIGA-UHFFFAOYSA-N 1 0 400.929 5.028 50 10 HKCARO C[C@H]([NH2+]Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1nc(-c2cccnc2)cs1 ZINC000078823229 569420780 /nfs/dbraw/zinc/42/07/80/569420780.db2.gz LWWNIBASHVTHCU-INIZCTEOSA-N 1 0 423.626 6.357 50 10 HKCARO C[C@@H]([NH2+]Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1nc(-c2cccnc2)cs1 ZINC000078823237 569420831 /nfs/dbraw/zinc/42/08/31/569420831.db2.gz LWWNIBASHVTHCU-MRXNPFEDSA-N 1 0 423.626 6.357 50 10 HKCARO Cc1cc(/C=C/c2ccc3cc(-c4ccccc4)ccc3[n+]2C)c(C)n1-c1ccccc1 ZINC000095918023 559088884 /nfs/dbraw/zinc/08/88/84/559088884.db2.gz LQHAEIUZFUKEKP-UHFFFAOYSA-N 1 0 415.560 6.909 50 10 HKCARO COc1ccc(N2CC[NH+](Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1 ZINC000096448554 559110336 /nfs/dbraw/zinc/11/03/36/559110336.db2.gz JUHORENHCITGPV-UHFFFAOYSA-N 1 0 410.602 5.318 50 10 HKCARO CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1c2ccccc2[nH+]c2ccccc21 ZINC000100148677 559130671 /nfs/dbraw/zinc/13/06/71/559130671.db2.gz VMMGVPGYTZQXLH-JCMHNJIXSA-N 1 0 406.489 5.723 50 10 HKCARO CC1=C[C@@H](N=Nc2ccccc2[N+](=O)[O-])C(N)=C(N=Nc2ccccc2[N+](=O)[O-])C1=[NH2+] ZINC000137695494 559280789 /nfs/dbraw/zinc/28/07/89/559280789.db2.gz GMJVNQZGAAVHPY-HBDXVPIISA-N 1 0 420.389 5.107 50 10 HKCARO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)cc1)CC[C@@H](C)C2 ZINC000169680978 569127039 /nfs/dbraw/zinc/12/70/39/569127039.db2.gz HULANHNBNWIAED-NJDAHSKKSA-N 1 0 421.629 5.293 50 10 HKCARO CCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000245296111 569370568 /nfs/dbraw/zinc/37/05/68/569370568.db2.gz KSIZUTVDJYRPBL-BPHHYWDRSA-N 1 0 409.618 5.008 50 10 HKCARO CCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000245296114 569370623 /nfs/dbraw/zinc/37/06/23/569370623.db2.gz KSIZUTVDJYRPBL-NLVYQNSPSA-N 1 0 409.618 5.008 50 10 HKCARO CCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000245296118 569370615 /nfs/dbraw/zinc/37/06/15/569370615.db2.gz KSIZUTVDJYRPBL-PIYXRGFCSA-N 1 0 409.618 5.008 50 10 HKCARO CCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000245296123 569370589 /nfs/dbraw/zinc/37/05/89/569370589.db2.gz KSIZUTVDJYRPBL-WHLAGOTQSA-N 1 0 409.618 5.008 50 10 HKCARO O=[N+](Nc1cc(Cl)ccc1-n1ccnc1)c1cc(Cl)ccc1-n1ccnc1 ZINC000253390228 569373033 /nfs/dbraw/zinc/37/30/33/569373033.db2.gz KYXJQEHNRIFGHG-UHFFFAOYSA-N 1 0 400.249 5.182 50 10 HKCARO CC(C)c1ccc2c(c1)CC[C@H]1[C@@]2(C)CCC[C@]1(C)C[NH2+]Cc1ccc(O)c(O)c1 ZINC000254527580 568752879 /nfs/dbraw/zinc/75/28/79/568752879.db2.gz MVEQVHMCOXYWCT-PFBJBMPXSA-N 1 0 407.598 6.021 50 10 HKCARO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH2+]Cc1cccc(C(F)(F)F)c1 ZINC000299776914 569382293 /nfs/dbraw/zinc/38/22/93/569382293.db2.gz FGHXDSUHGRXVBU-UHFFFAOYSA-N 1 0 414.452 5.978 50 10 HKCARO COc1cccc(-c2ccc(O)c(C[NH2+][C@H](Cc3ccccc3)c3ccccc3)c2)n1 ZINC000299781755 569382289 /nfs/dbraw/zinc/38/22/89/569382289.db2.gz XOJVWSHHMYEFOK-RUZDIDTESA-N 1 0 410.517 5.536 50 10 HKCARO COc1cccc(-c2ccc(O)c(C[NH2+][C@@H](Cc3ccccc3)c3ccccc3)c2)n1 ZINC000299781776 569382300 /nfs/dbraw/zinc/38/23/00/569382300.db2.gz XOJVWSHHMYEFOK-VWLOTQADSA-N 1 0 410.517 5.536 50 10 HKCARO CN(C)c1ccc(/C=C2\CCc3c2[s+]c(-c2ccccc2)cc3-c2ccccc2)cc1 ZINC000685944274 568722459 /nfs/dbraw/zinc/72/24/59/568722459.db2.gz IARHEAXVSWKLFT-LYBHJNIJSA-N 1 0 420.601 7.916 50 10 HKCARO C/C(=C\c1ccc(N(C)C)cc1)c1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1 ZINC000685944280 568722602 /nfs/dbraw/zinc/72/26/02/568722602.db2.gz IDEBFCIGOGDKBC-DYTRJAOYSA-N 1 0 408.590 7.990 50 10 HKCARO COc1ccc2c(c1)sc(C1=C/C(=C3/Sc4cc(OC)ccc4N3C)CC1)[n+]2C ZINC000685944410 568722383 /nfs/dbraw/zinc/72/23/83/568722383.db2.gz IVTJBUQLLYZKRA-UHFFFAOYSA-N 1 0 423.583 5.374 50 10 HKCARO CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)c3c([n+]2C)-c2ccccc2C3)cc1 ZINC000685944456 568722788 /nfs/dbraw/zinc/72/27/88/568722788.db2.gz OHECSZAPLBELSO-UHFFFAOYSA-N 1 0 403.549 5.986 50 10 HKCARO CN1c2ccccc2C(C)(C)/C1=C\C=C\c1cc(C(C)(C)C)cc(C(C)(C)C)[n+]1C ZINC000685944458 568722624 /nfs/dbraw/zinc/72/26/24/568722624.db2.gz OJJLFMDYWTTZHW-UHFFFAOYSA-N 1 0 403.634 6.431 50 10 HKCARO CN(C)c1ccc2c(c1)CC/C2=C/c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1C ZINC000685944543 568722698 /nfs/dbraw/zinc/72/26/98/568722698.db2.gz LNDSRIHJASCZDA-UHFFFAOYSA-N 1 0 417.576 6.398 50 10 HKCARO C/C(=C/c1ccc(N(C)C)cc1)c1cc(-c2ccccc2)[n+](C)c(-c2ccccc2)c1 ZINC000685944550 568722854 /nfs/dbraw/zinc/72/28/54/568722854.db2.gz WKJYXWINDLYUJL-UHFFFAOYSA-N 1 0 405.565 6.472 50 10 HKCARO COC(=O)c1cc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2sc3ccccc3n12 ZINC000685944615 568722815 /nfs/dbraw/zinc/72/28/15/568722815.db2.gz XOSPKSMCLQNBDE-UHFFFAOYSA-N 1 0 415.538 5.660 50 10 HKCARO COc1ccc2c(c1)N(C)/C(=C/C(C)=C/c1sc3ccc(OC)cc3[n+]1C)S2 ZINC000685944653 568722849 /nfs/dbraw/zinc/72/28/49/568722849.db2.gz ZBMALLKIXHEDPB-UHFFFAOYSA-N 1 0 411.572 5.230 50 10 HKCARO