smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)N2CCCCC2)cc1 ZINC000002242448 556759704 /nfs/dbraw/zinc/75/97/04/556759704.db2.gz QMTLNFNTCKJVJE-RNXOBYDBSA-N 1 0 427.633 4.213 40 10 IICBRO CC[NH+](CC)CCOC(=O)c1ccc(NN=C2Sc3nc4ccccc4n3C2=O)cc1 ZINC000104241691 557323374 /nfs/dbraw/zinc/32/33/74/557323374.db2.gz FDOCEPSCTAMALS-WWDJGNSZSA-N 1 0 437.525 4.391 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(C)c1 ZINC000223265638 557452879 /nfs/dbraw/zinc/45/28/79/557452879.db2.gz ZGZPSWUFQJZAET-DNQXCXABSA-N 1 0 433.625 4.332 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1O ZINC000223227484 193954571 /nfs/dbraw/zinc/95/45/71/193954571.db2.gz BICDWLQZZDIIIV-ZEQRLZLVSA-N 1 0 449.624 4.119 40 10 IICBRO CCOc1ccc(C[NH2+]C[C@H]2CC[C@H](c3cc(C(N)=O)c4ccccc4n3)CC2)cc1CO ZINC000257232459 556984875 /nfs/dbraw/zinc/98/48/75/556984875.db2.gz GKXSQYIOQDWIRM-KESTWPANSA-N 1 0 447.579 4.288 40 10 IICBRO CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)cc21 ZINC000260921106 568629592 /nfs/dbraw/zinc/62/95/92/568629592.db2.gz OIHZGRZEHUOWAA-XZOQPEGZSA-N 1 0 435.641 4.247 40 10 IICBRO CCN1CCc2cc(C[N@@H+]3CCC[C@H](c4n[nH]cc4C(=O)N4CCCCCC4)C3)ccc21 ZINC000257253979 568690491 /nfs/dbraw/zinc/69/04/91/568690491.db2.gz KBBDGLCXAVVBLB-QFIPXVFZSA-N 1 0 435.616 4.188 40 10 IICBRO CN(C)c1ccc(C[N@H+](CCCn2ccnc2)Cc2cc3c(cc2Cl)OCO3)cc1 ZINC000013991175 557400200 /nfs/dbraw/zinc/40/02/00/557400200.db2.gz OKOHHHDQQHQWRR-UHFFFAOYSA-N 1 0 426.948 4.424 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1O ZINC000223227314 557448499 /nfs/dbraw/zinc/44/84/99/557448499.db2.gz BICDWLQZZDIIIV-DNQXCXABSA-N 1 0 449.624 4.119 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(C)cc1 ZINC000223265954 557452917 /nfs/dbraw/zinc/45/29/17/557452917.db2.gz USQLGXSZIDDCTG-RPWUZVMVSA-N 1 0 433.625 4.332 40 10 IICBRO O=C1CCCC[C@]2(C[N@H+](Cc3ccc(N4CCCCC4)cc3F)C[C@H]2c2ccccn2)N1 ZINC000019402270 556753915 /nfs/dbraw/zinc/75/39/15/556753915.db2.gz KLLFWGNBMISBAG-BKMJKUGQSA-N 1 0 436.575 4.239 40 10 IICBRO Cc1cccnc1Nc1cccc([C@@H]2CCC[N@@H+](Cc3ccc(N(C)CCO)cc3)C2)n1 ZINC000072376059 556953745 /nfs/dbraw/zinc/95/37/45/556953745.db2.gz RFXWSLSPTAFBQY-JOCHJYFZSA-N 1 0 431.584 4.337 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(O)cc1 ZINC000223227564 557448774 /nfs/dbraw/zinc/44/87/74/557448774.db2.gz ZRPICFQVUYUOHV-DNQXCXABSA-N 1 0 449.624 4.119 40 10 IICBRO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc1 ZINC000016009688 557468961 /nfs/dbraw/zinc/46/89/61/557468961.db2.gz FYROFDDOQGUHHL-DMTNHVFBSA-N 1 0 439.600 4.110 40 10 IICBRO C[NH+]1CCN(c2ccc(CNC(=O)CSCc3c(Cl)cccc3Cl)cc2)CC1 ZINC000216930972 557162301 /nfs/dbraw/zinc/16/23/01/557162301.db2.gz NQHHFYYZXWNEGS-UHFFFAOYSA-N 1 0 438.424 4.295 40 10 IICBRO CC[NH+](CC)CCN(C(=O)c1ccccc1OC)C1CCN(c2ccc(OC)cc2)CC1 ZINC000057744307 557258444 /nfs/dbraw/zinc/25/84/44/557258444.db2.gz MTPKIAUPWIPDLS-UHFFFAOYSA-N 1 0 439.600 4.157 40 10 IICBRO C[NH+]1CCN(c2ccc(CNC(=O)CSCc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000222730544 557380323 /nfs/dbraw/zinc/38/03/23/557380323.db2.gz XIYILKYIKVPTJA-UHFFFAOYSA-N 1 0 438.424 4.295 40 10 IICBRO COc1ccc(-n2c(C)ccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223249143 557451186 /nfs/dbraw/zinc/45/11/86/557451186.db2.gz RZBNZIYFFWCMDY-ZEQRLZLVSA-N 1 0 449.624 4.114 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(C)cc1 ZINC000223266067 557452805 /nfs/dbraw/zinc/45/28/05/557452805.db2.gz USQLGXSZIDDCTG-ZEQRLZLVSA-N 1 0 433.625 4.332 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(F)cc1 ZINC000223267487 557453379 /nfs/dbraw/zinc/45/33/79/557453379.db2.gz DVSCXFJIWVJNMC-XZOQPEGZSA-N 1 0 437.588 4.162 40 10 IICBRO COc1cccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)c1 ZINC000223269752 557453898 /nfs/dbraw/zinc/45/38/98/557453898.db2.gz NUAPSWJNEVCAED-BJKOFHAPSA-N 1 0 449.624 4.032 40 10 IICBRO CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@@H+](Cc3ccccc3O)C[C@H]21 ZINC000514289167 556625441 /nfs/dbraw/zinc/62/54/41/556625441.db2.gz FQMQTMUPTNHBPF-QPPBQGQZSA-N 1 0 436.458 4.055 40 10 biogenic,in-vitro IICBRO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)N2CCCCC2)cc1 ZINC000004301895 557534790 /nfs/dbraw/zinc/53/47/90/557534790.db2.gz QMTLNFNTCKJVJE-AFESJLNVSA-N 1 0 427.633 4.213 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(F)c1 ZINC000223267137 193959596 /nfs/dbraw/zinc/95/95/96/193959596.db2.gz CZFPLGOBVOGGPS-DHIUTWEWSA-N 1 0 437.588 4.162 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1 ZINC000223223216 557447748 /nfs/dbraw/zinc/44/77/48/557447748.db2.gz REQKMLVTPIFLJT-DNQXCXABSA-N 1 0 433.625 4.413 40 10 IICBRO CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)cc21 ZINC000223256306 557451623 /nfs/dbraw/zinc/45/16/23/557451623.db2.gz OIHZGRZEHUOWAA-DHIUTWEWSA-N 1 0 435.641 4.247 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(C)c1 ZINC000223265694 557452922 /nfs/dbraw/zinc/45/29/22/557452922.db2.gz ZGZPSWUFQJZAET-RPWUZVMVSA-N 1 0 433.625 4.332 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(F)cc1 ZINC000223267434 557453411 /nfs/dbraw/zinc/45/34/11/557453411.db2.gz DVSCXFJIWVJNMC-PKTZIBPZSA-N 1 0 437.588 4.162 40 10 IICBRO COc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)c1 ZINC000223269624 557453903 /nfs/dbraw/zinc/45/39/03/557453903.db2.gz NUAPSWJNEVCAED-DNQXCXABSA-N 1 0 449.624 4.032 40 10 IICBRO Cc1ccccc1NC(=O)Cc1c[s+]c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n12 ZINC000001636058 555707382 /nfs/dbraw/zinc/70/73/82/555707382.db2.gz PWVWKSOOKWSEDN-ZDLGFXPLSA-O 1 0 438.510 4.220 40 10 IICBRO C[C@@]1(O)CC[N@H+](Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000604383108 557237403 /nfs/dbraw/zinc/23/74/03/557237403.db2.gz JGEWTHYRNNQJIV-KYPHJKQUSA-N 1 0 434.511 4.028 40 10 biogenic,in-vitro IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ncccc1C ZINC000223233681 557449271 /nfs/dbraw/zinc/44/92/71/557449271.db2.gz KKTWTYZQAFVIAK-DHIUTWEWSA-N 1 0 448.640 4.117 40 10 IICBRO COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)cc1 ZINC000223269877 557453908 /nfs/dbraw/zinc/45/39/08/557453908.db2.gz AIOVIJKEGWHLSL-DNQXCXABSA-N 1 0 449.624 4.032 40 10 IICBRO CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(C[NH+]5CCCCC5)c4)OCC[C@@]31C2 ZINC000257245313 568686053 /nfs/dbraw/zinc/68/60/53/568686053.db2.gz IOXZNTUEOZWGFW-IRAZMCGKSA-N 1 0 426.601 4.397 40 10 IICBRO CCC(=O)c1cc2c(cc1N[N+](=O)c1cc3c(cc1C(=O)CC)OCCO3)OCCO2 ZINC000012418389 521239553 /nfs/dbraw/zinc/23/95/53/521239553.db2.gz ZADIJKHRGUXMKB-VHXPQNKSSA-N 1 0 426.425 4.340 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(F)cc1 ZINC000223267385 557453425 /nfs/dbraw/zinc/45/34/25/557453425.db2.gz DVSCXFJIWVJNMC-DHIUTWEWSA-N 1 0 437.588 4.162 40 10 IICBRO CC1=CC(C)(C)N(C)c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)cc21 ZINC000260921102 568629642 /nfs/dbraw/zinc/62/96/42/568629642.db2.gz OIHZGRZEHUOWAA-PKTZIBPZSA-N 1 0 435.641 4.247 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ncccc1C ZINC000223233794 193955561 /nfs/dbraw/zinc/95/55/61/193955561.db2.gz KKTWTYZQAFVIAK-XZOQPEGZSA-N 1 0 448.640 4.117 40 10 IICBRO Cc1cc(N2CCOCC2)ccc1C[NH+]1CCC(n2c(=O)oc3ccc(Cl)cc32)CC1 ZINC000072347914 556919289 /nfs/dbraw/zinc/91/92/89/556919289.db2.gz JPOQLZYZODLLRQ-UHFFFAOYSA-N 1 0 441.959 4.230 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(F)c1 ZINC000223267190 557453162 /nfs/dbraw/zinc/45/31/62/557453162.db2.gz CZFPLGOBVOGGPS-PKTZIBPZSA-N 1 0 437.588 4.162 40 10 IICBRO COc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)cc1 ZINC000223270005 557453827 /nfs/dbraw/zinc/45/38/27/557453827.db2.gz AIOVIJKEGWHLSL-BJKOFHAPSA-N 1 0 449.624 4.032 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1C ZINC000223265442 193959396 /nfs/dbraw/zinc/95/93/96/193959396.db2.gz LLUBPCOQJKKEAH-RPWUZVMVSA-N 1 0 433.625 4.332 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(C)cn1 ZINC000223233989 557449143 /nfs/dbraw/zinc/44/91/43/557449143.db2.gz BBYVONVNJHRIDB-RPWUZVMVSA-N 1 0 448.640 4.117 40 10 IICBRO COc1ccc(-n2c(C)ccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223249036 557451006 /nfs/dbraw/zinc/45/10/06/557451006.db2.gz RZBNZIYFFWCMDY-RPWUZVMVSA-N 1 0 449.624 4.114 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(F)c1 ZINC000223267308 557453336 /nfs/dbraw/zinc/45/33/36/557453336.db2.gz CZFPLGOBVOGGPS-GOTSBHOMSA-N 1 0 437.588 4.162 40 10 IICBRO COc1cc(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)ccc1N1CCCC1 ZINC000019021093 556693579 /nfs/dbraw/zinc/69/35/79/556693579.db2.gz WVHWZBYBJJTOFK-UHFFFAOYSA-N 1 0 425.548 4.062 40 10 IICBRO Cc1c(C[N@@H+]2C[C@@H](c3ccccn3)[C@]3(C2)CCCCC(=O)N3)ccc(N2CCCC2)c1C ZINC000019577408 556815512 /nfs/dbraw/zinc/81/55/12/556815512.db2.gz FBLLDCPFIOCFPH-WNCULLNHSA-N 1 0 432.612 4.327 40 10 IICBRO CC1(C)CC(NC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC(C)(C)[NH2+]1 ZINC000100098623 557240490 /nfs/dbraw/zinc/24/04/90/557240490.db2.gz WQEQRIVUPXKHSV-LTGZKZEYSA-N 1 0 447.539 4.128 40 10 IICBRO COc1cc(N2CCCCC2)ccc1C[NH+]1CCC(NC(C)=O)(c2ccc(F)cc2)CC1 ZINC000019021117 556693584 /nfs/dbraw/zinc/69/35/84/556693584.db2.gz ZIYBNOZWYWRVRX-UHFFFAOYSA-N 1 0 439.575 4.452 40 10 IICBRO CN(C)c1cc(CN(C)Cc2ccc(N3CCCCC3)cc2F)nc([C@H]2CCCC[NH2+]2)n1 ZINC000019709860 556871386 /nfs/dbraw/zinc/87/13/86/556871386.db2.gz GRKZBFCDEWGBGI-HSZRJFAPSA-N 1 0 440.611 4.119 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1O ZINC000223227368 557448533 /nfs/dbraw/zinc/44/85/33/557448533.db2.gz BICDWLQZZDIIIV-RPWUZVMVSA-N 1 0 449.624 4.119 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ncccc1C ZINC000223233734 557449280 /nfs/dbraw/zinc/44/92/80/557449280.db2.gz KKTWTYZQAFVIAK-PKTZIBPZSA-N 1 0 448.640 4.117 40 10 IICBRO COc1cccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)c1 ZINC000223269698 557453791 /nfs/dbraw/zinc/45/37/91/557453791.db2.gz NUAPSWJNEVCAED-RPWUZVMVSA-N 1 0 449.624 4.032 40 10 IICBRO COc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)cc1 ZINC000223270056 557454121 /nfs/dbraw/zinc/45/41/21/557454121.db2.gz AIOVIJKEGWHLSL-ZEQRLZLVSA-N 1 0 449.624 4.032 40 10 IICBRO CN(C)c1ccc(C[NH2+]C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 ZINC000020503732 569369471 /nfs/dbraw/zinc/36/94/71/569369471.db2.gz ZNFGDKGEPAAEEW-NNWRFLSQSA-N 1 0 435.641 4.182 40 10 biogenic,in-vitro IICBRO Cn1c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[n+](C)c1/C=C/C=C1/N(C)c2ccccc2C1(C)C ZINC000006134685 193880529 /nfs/dbraw/zinc/88/05/29/193880529.db2.gz ODVPEBDDOWWMMT-UHFFFAOYSA-N 1 0 434.476 4.144 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(O)cc1 ZINC000223227736 557448801 /nfs/dbraw/zinc/44/88/01/557448801.db2.gz ZRPICFQVUYUOHV-ZEQRLZLVSA-N 1 0 449.624 4.119 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)ccn1 ZINC000223233434 557449240 /nfs/dbraw/zinc/44/92/40/557449240.db2.gz REOBKNNGZHIFTL-DNQXCXABSA-N 1 0 448.640 4.117 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(C)cc1 ZINC000223266015 557452925 /nfs/dbraw/zinc/45/29/25/557452925.db2.gz USQLGXSZIDDCTG-BJKOFHAPSA-N 1 0 433.625 4.332 40 10 IICBRO COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)cc1 ZINC000223269948 557453786 /nfs/dbraw/zinc/45/37/86/557453786.db2.gz AIOVIJKEGWHLSL-RPWUZVMVSA-N 1 0 449.624 4.032 40 10 IICBRO CNC(=O)CC[NH+]1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000000608277 557656155 /nfs/dbraw/zinc/65/61/55/557656155.db2.gz WXFFTUKVTRHPLQ-SWNXQHNESA-N 1 0 442.028 4.380 40 10 in-man IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(O)cc1 ZINC000223227677 193954697 /nfs/dbraw/zinc/95/46/97/193954697.db2.gz ZRPICFQVUYUOHV-BJKOFHAPSA-N 1 0 449.624 4.119 40 10 IICBRO CC[NH+](CC)CCOC(=O)c1ccc(NN=C2Sc3nc4ccccc4n3C2=O)cc1 ZINC000104241686 557323382 /nfs/dbraw/zinc/32/33/82/557323382.db2.gz FDOCEPSCTAMALS-KRXRYSOXSA-N 1 0 437.525 4.391 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(C)cn1 ZINC000223233924 557449293 /nfs/dbraw/zinc/44/92/93/557449293.db2.gz BBYVONVNJHRIDB-DNQXCXABSA-N 1 0 448.640 4.117 40 10 IICBRO Cc1cccnc1Nc1cccc([C@H]2CCC[N@@H+](Cc3ccc(N(C)CCO)cc3)C2)n1 ZINC000072376060 556953830 /nfs/dbraw/zinc/95/38/30/556953830.db2.gz RFXWSLSPTAFBQY-QFIPXVFZSA-N 1 0 431.584 4.337 40 10 IICBRO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000103918176 557141078 /nfs/dbraw/zinc/14/10/78/557141078.db2.gz YZYMADJNTXVVDQ-HKWRFOASSA-N 1 0 427.549 4.270 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(C)cc1 ZINC000223265902 557452872 /nfs/dbraw/zinc/45/28/72/557452872.db2.gz USQLGXSZIDDCTG-DNQXCXABSA-N 1 0 433.625 4.332 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(C)c1 ZINC000223265748 557452949 /nfs/dbraw/zinc/45/29/49/557452949.db2.gz ZGZPSWUFQJZAET-BJKOFHAPSA-N 1 0 433.625 4.332 40 10 IICBRO Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3C[NH2+]Cc2ccc(N(C)C)cc2)n1 ZINC000039960765 291385005 /nfs/dbraw/zinc/38/50/05/291385005.db2.gz MLYXHGNGICMIJC-WWNPGLIZSA-N 1 0 431.584 4.079 40 10 biogenic,in-vitro IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1 ZINC000223223282 193953899 /nfs/dbraw/zinc/95/38/99/193953899.db2.gz REQKMLVTPIFLJT-RPWUZVMVSA-N 1 0 433.625 4.413 40 10 IICBRO CCCN1C(=O)/C(=C\c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)N(c2ccccc2)C1=S ZINC000409021840 556922488 /nfs/dbraw/zinc/92/24/88/556922488.db2.gz BJWXDIUYHISXOA-CJLVFECKSA-N 1 0 444.560 4.443 40 10 IICBRO CCCN1CC[N@H+](Cc2ccccc2O)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000585183657 557139682 /nfs/dbraw/zinc/13/96/82/557139682.db2.gz ZWSUKDPLAYFJBY-DEOSSOPVSA-N 1 0 429.564 4.367 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(O)cc1 ZINC000223227622 557448736 /nfs/dbraw/zinc/44/87/36/557448736.db2.gz ZRPICFQVUYUOHV-RPWUZVMVSA-N 1 0 449.624 4.119 40 10 IICBRO Cc1ccccc1NC(=O)Cc1c[s+]c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n12 ZINC000001637165 555707404 /nfs/dbraw/zinc/70/74/04/555707404.db2.gz BUQMCRXZWFPTQN-OCKHKDLRSA-O 1 0 437.522 4.041 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ncccc1C ZINC000223233854 557449137 /nfs/dbraw/zinc/44/91/37/557449137.db2.gz KKTWTYZQAFVIAK-GOTSBHOMSA-N 1 0 448.640 4.117 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(F)c1 ZINC000223267244 557453172 /nfs/dbraw/zinc/45/31/72/557453172.db2.gz CZFPLGOBVOGGPS-XZOQPEGZSA-N 1 0 437.588 4.162 40 10 IICBRO COc1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)c1 ZINC000223269796 557453800 /nfs/dbraw/zinc/45/38/00/557453800.db2.gz NUAPSWJNEVCAED-ZEQRLZLVSA-N 1 0 449.624 4.032 40 10 IICBRO COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223248977 193957401 /nfs/dbraw/zinc/95/74/01/193957401.db2.gz RZBNZIYFFWCMDY-DNQXCXABSA-N 1 0 449.624 4.114 40 10 IICBRO Cc1ccc2occ(C[N@@H+](CCCn3ccnc3)Cc3ccc(N(C)C)cc3)c(=O)c2c1 ZINC000013991162 557400227 /nfs/dbraw/zinc/40/02/27/557400227.db2.gz MSALVUZBOPMDTG-UHFFFAOYSA-N 1 0 430.552 4.456 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1 ZINC000223223339 557447738 /nfs/dbraw/zinc/44/77/38/557447738.db2.gz REQKMLVTPIFLJT-BJKOFHAPSA-N 1 0 433.625 4.413 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1C ZINC000223265556 557452931 /nfs/dbraw/zinc/45/29/31/557452931.db2.gz LLUBPCOQJKKEAH-ZEQRLZLVSA-N 1 0 433.625 4.332 40 10 IICBRO COc1ccc(N2CC[NH+](C[C@H](O)COCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000054176444 568843385 /nfs/dbraw/zinc/84/33/85/568843385.db2.gz CLYZVPINENZDCN-SANMLTNESA-N 1 0 446.591 4.027 40 10 IICBRO CCCN1CC[N@H+](Cc2ccccc2O)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000585183658 557139637 /nfs/dbraw/zinc/13/96/37/557139637.db2.gz ZWSUKDPLAYFJBY-XMMPIXPASA-N 1 0 429.564 4.367 40 10 IICBRO CCCN1CC[N@H+](Cc2ccccc2O)C[C@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000257275893 568700286 /nfs/dbraw/zinc/70/02/86/568700286.db2.gz NRKMUNHGWBMWAL-DEOSSOPVSA-N 1 0 429.564 4.367 40 10 IICBRO Cc1ccccc1NC(=O)Cc1c[s+]c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n12 ZINC000005854848 556067907 /nfs/dbraw/zinc/06/79/07/556067907.db2.gz BUQMCRXZWFPTQN-DJKKODMXSA-O 1 0 437.522 4.041 40 10 IICBRO CC(=O)N1CCC[C@@H]([NH2+]Cc2ccc(N3CCOCC3)cc2C)[C@@H]1c1ccc(C)s1 ZINC000019217332 556712578 /nfs/dbraw/zinc/71/25/78/556712578.db2.gz VZCNSXBPBDJMAA-ISKFKSNPSA-N 1 0 427.614 4.043 40 10 IICBRO C[NH+](C)CCOC(=O)CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000008820212 556220075 /nfs/dbraw/zinc/22/00/75/556220075.db2.gz XVYJZYHQGFBHQB-VKAVYKQESA-N 1 0 441.018 4.206 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1F ZINC000223267058 557453190 /nfs/dbraw/zinc/45/31/90/557453190.db2.gz VJFBZWXWYVVCBC-GOTSBHOMSA-N 1 0 437.588 4.162 40 10 IICBRO CN(C)c1cc(CN(C)Cc2ccc(N3CCCCC3)cc2F)nc([C@@H]2CCCC[NH2+]2)n1 ZINC000019709859 556871304 /nfs/dbraw/zinc/87/13/04/556871304.db2.gz GRKZBFCDEWGBGI-QHCPKHFHSA-N 1 0 440.611 4.119 40 10 IICBRO CC[NH+](CC)CCOC(=O)c1ccc(NN=C2Sc3nc4ccccc4n3C2=O)cc1 ZINC000104241673 557323364 /nfs/dbraw/zinc/32/33/64/557323364.db2.gz FDOCEPSCTAMALS-LYEHZDMLSA-N 1 0 437.525 4.391 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1O ZINC000223227423 557448585 /nfs/dbraw/zinc/44/85/85/557448585.db2.gz BICDWLQZZDIIIV-BJKOFHAPSA-N 1 0 449.624 4.119 40 10 IICBRO COc1ccc(-n2c(C)ccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223249087 557451140 /nfs/dbraw/zinc/45/11/40/557451140.db2.gz RZBNZIYFFWCMDY-BJKOFHAPSA-N 1 0 449.624 4.114 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1F ZINC000223266933 557453104 /nfs/dbraw/zinc/45/31/04/557453104.db2.gz VJFBZWXWYVVCBC-PKTZIBPZSA-N 1 0 437.588 4.162 40 10 IICBRO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc1 ZINC000016009686 557469014 /nfs/dbraw/zinc/46/90/14/557469014.db2.gz FYROFDDOQGUHHL-AYRHNUGRSA-N 1 0 439.600 4.110 40 10 IICBRO COc1ccc(N2CC[NH+](C[C@@H](O)COCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000054176447 568843400 /nfs/dbraw/zinc/84/34/00/568843400.db2.gz CLYZVPINENZDCN-AREMUKBSSA-N 1 0 446.591 4.027 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(C)cn1 ZINC000223234085 557449263 /nfs/dbraw/zinc/44/92/63/557449263.db2.gz BBYVONVNJHRIDB-ZEQRLZLVSA-N 1 0 448.640 4.117 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1F ZINC000223266998 557453146 /nfs/dbraw/zinc/45/31/46/557453146.db2.gz VJFBZWXWYVVCBC-XZOQPEGZSA-N 1 0 437.588 4.162 40 10 IICBRO CCOc1cc(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)ccc1N1CCCC1 ZINC000019531827 556792367 /nfs/dbraw/zinc/79/23/67/556792367.db2.gz PTPCBDZNYMGBAF-UHFFFAOYSA-N 1 0 439.575 4.452 40 10 IICBRO Cc1cc(C[N@H+](CCCN2CCOCC2)Cc2cccnc2)c(C)n1-c1ccccc1F ZINC000019567574 556807854 /nfs/dbraw/zinc/80/78/54/556807854.db2.gz JRPKXAQGBUTLSV-UHFFFAOYSA-N 1 0 436.575 4.353 40 10 IICBRO C[C@@]1(O)CC[N@H+](Cc2ccccc2O)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000604383084 557237445 /nfs/dbraw/zinc/23/74/45/557237445.db2.gz GYIONMZTLLZEIS-WPFOTENUSA-N 1 0 440.540 4.089 40 10 biogenic,in-vitro IICBRO C[NH+]1CCN(c2ccc(CNC(=O)CSCc3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000222734688 557381166 /nfs/dbraw/zinc/38/11/66/557381166.db2.gz HCMYCQPSFKOKFP-UHFFFAOYSA-N 1 0 438.424 4.295 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1C ZINC000223265507 557452821 /nfs/dbraw/zinc/45/28/21/557452821.db2.gz LLUBPCOQJKKEAH-BJKOFHAPSA-N 1 0 433.625 4.332 40 10 IICBRO CCCN1CC[N@H+](Cc2ccccc2O)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000257275894 568700352 /nfs/dbraw/zinc/70/03/52/568700352.db2.gz NRKMUNHGWBMWAL-XMMPIXPASA-N 1 0 429.564 4.367 40 10 IICBRO COc1ccc(C=c2sc3[s+]cc(-c4ccc([N+](=O)[O-])cc4)n3c2=O)cc1OC ZINC000001637148 555707388 /nfs/dbraw/zinc/70/73/88/555707388.db2.gz FBGPUGOGZRSDBF-ZDLGFXPLSA-N 1 0 427.483 4.415 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1C ZINC000223265386 557452909 /nfs/dbraw/zinc/45/29/09/557452909.db2.gz LLUBPCOQJKKEAH-DNQXCXABSA-N 1 0 433.625 4.332 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)ccn1 ZINC000223233548 193955601 /nfs/dbraw/zinc/95/56/01/193955601.db2.gz REOBKNNGZHIFTL-BJKOFHAPSA-N 1 0 448.640 4.117 40 10 IICBRO O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000013672554 132352992 /nfs/dbraw/zinc/35/29/92/132352992.db2.gz VPDOSFSGLQYKGI-UHFFFAOYSA-N 1 0 441.575 4.012 40 10 IICBRO Cc1ccccc1NC(=O)Cc1c[s+]c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n12 ZINC000017221814 556673738 /nfs/dbraw/zinc/67/37/38/556673738.db2.gz PWVWKSOOKWSEDN-VCHYOVAHSA-O 1 0 438.510 4.220 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(F)cc1 ZINC000223267546 557453401 /nfs/dbraw/zinc/45/34/01/557453401.db2.gz DVSCXFJIWVJNMC-GOTSBHOMSA-N 1 0 437.588 4.162 40 10 IICBRO CNC(=O)CC[NH+]1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000031623387 568614837 /nfs/dbraw/zinc/61/48/37/568614837.db2.gz WXFFTUKVTRHPLQ-KPSZGOFPSA-N 1 0 442.028 4.380 40 10 IICBRO CC1=CC(C)(C)N(C)c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)cc21 ZINC000260921097 568629563 /nfs/dbraw/zinc/62/95/63/568629563.db2.gz OIHZGRZEHUOWAA-GOTSBHOMSA-N 1 0 435.641 4.247 40 10 IICBRO CCN1CCc2cc(C[N@@H+]3CCC[C@@H](c4n[nH]cc4C(=O)N4CCCCCC4)C3)ccc21 ZINC000257253978 568690390 /nfs/dbraw/zinc/69/03/90/568690390.db2.gz KBBDGLCXAVVBLB-JOCHJYFZSA-N 1 0 435.616 4.188 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1 ZINC000223223392 193953962 /nfs/dbraw/zinc/95/39/62/193953962.db2.gz REQKMLVTPIFLJT-ZEQRLZLVSA-N 1 0 433.625 4.413 40 10 IICBRO COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(NC(=O)CC[NH+]5CCCCC5)cc43)c2c1 ZINC000137055150 476634670 /nfs/dbraw/zinc/63/46/70/476634670.db2.gz INQUULPXCZAKMS-XKZIYDEJSA-N 1 0 444.535 4.484 40 10 in-vitro IICBRO COc1ccc(C=c2sc3[s+]cc(-c4ccc([N+](=O)[O-])cc4)n3c2=O)cc1OC ZINC000017223160 556673865 /nfs/dbraw/zinc/67/38/65/556673865.db2.gz FBGPUGOGZRSDBF-VCHYOVAHSA-N 1 0 427.483 4.415 40 10 IICBRO CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(C[NH+]5CCCCC5)c4)OCC[C@]13C2 ZINC000585261207 557194280 /nfs/dbraw/zinc/19/42/80/557194280.db2.gz IOXZNTUEOZWGFW-SYOGCCDTSA-N 1 0 426.601 4.397 40 10 IICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1F ZINC000223266881 557453121 /nfs/dbraw/zinc/45/31/21/557453121.db2.gz VJFBZWXWYVVCBC-DHIUTWEWSA-N 1 0 437.588 4.162 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(C)c1 ZINC000223265807 193959324 /nfs/dbraw/zinc/95/93/24/193959324.db2.gz ZGZPSWUFQJZAET-ZEQRLZLVSA-N 1 0 433.625 4.332 40 10 IICBRO CCOc1ccc(C[NH2+]C[C@H]2CC[C@H](c3cc(C(N)=O)c4ccccc4n3)CC2)cc1CO ZINC000100658028 557268165 /nfs/dbraw/zinc/26/81/65/557268165.db2.gz GKXSQYIOQDWIRM-PUZFROQSSA-N 1 0 447.579 4.288 40 10 IICBRO CC[NH+](CC)CCOC(=O)c1ccc(NN=C2Sc3nc4ccccc4n3C2=O)cc1 ZINC000104241679 557323282 /nfs/dbraw/zinc/32/32/82/557323282.db2.gz FDOCEPSCTAMALS-ZFZZVZNFSA-N 1 0 437.525 4.391 40 10 IICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(C)cn1 ZINC000223234038 557449297 /nfs/dbraw/zinc/44/92/97/557449297.db2.gz BBYVONVNJHRIDB-BJKOFHAPSA-N 1 0 448.640 4.117 40 10 IICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)ccn1 ZINC000223233603 557449308 /nfs/dbraw/zinc/44/93/08/557449308.db2.gz REOBKNNGZHIFTL-ZEQRLZLVSA-N 1 0 448.640 4.117 40 10 IICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(C)ccn1 ZINC000223233494 557449315 /nfs/dbraw/zinc/44/93/15/557449315.db2.gz REOBKNNGZHIFTL-RPWUZVMVSA-N 1 0 448.640 4.117 40 10 IICBRO