smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N=C(NCCCO)SC1=Cc1ccc([O-])cc1 ZINC000256055790 190005841 /nfs/dbraw/zinc/00/58/41/190005841.db2.gz UBINWGBHPRBQDV-FLIBITNWSA-N -1 3 278.333 1.335 40 10 CDCBHM CCCn1ccc(CNCc2ccc(O)cc2[O-])n1 ZINC000256054044 190005197 /nfs/dbraw/zinc/00/51/97/190005197.db2.gz USWQLSWRYSQYHN-UHFFFAOYSA-N -1 3 261.325 1.994 40 10 CDCBHM Nc1ccc(OCc2nc(-c3cnccn3)n[n-]2)cc1 ZINC000062719563 527496965 /nfs/dbraw/zinc/49/69/65/527496965.db2.gz NGWPHUACHYJAPK-UHFFFAOYSA-N -1 3 268.280 1.423 40 10 CDCBHM Nc1ccccc1S(=O)(=O)[N-]c1ccc(O)cc1 ZINC000255188435 189996424 /nfs/dbraw/zinc/99/64/24/189996424.db2.gz JVJQFAHFNOFBJO-UHFFFAOYSA-N -1 3 264.306 1.775 40 10 CDCBHM COc1ccc(NC=C2SC([N-]C(C)=O)=NC2=O)cc1 ZINC000618254661 364035540 /nfs/dbraw/zinc/03/55/40/364035540.db2.gz GHOFMNRZXSZTEC-XFFZJAGNSA-N -1 3 291.332 1.714 40 10 CDCBHM O=C1c2ccccc2C(=O)c2c([O-])c3c(cc21)OCO3 ZINC000005759661 285022704 /nfs/dbraw/zinc/02/27/04/285022704.db2.gz ZYDBELXEJQSKNJ-UHFFFAOYSA-N -1 3 268.224 1.896 40 10 CDCBHM COC(=O)c1cc(OC)c(O)c([O-])c1Br ZINC000016124101 356431434 /nfs/dbraw/zinc/43/14/34/356431434.db2.gz BKWQKJNQARMXHL-UHFFFAOYSA-N -1 3 277.070 1.656 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)C(=CNc2ccccc2)S1 ZINC000618254956 364033141 /nfs/dbraw/zinc/03/31/41/364033141.db2.gz LADXHCAEYJVZMV-YFHOEESVSA-N -1 3 261.306 1.705 40 10 CDCBHM COc1c([O-])cc2c(c1O)C(=O)c1ccccc1C2=O ZINC000005998642 277790950 /nfs/dbraw/zinc/79/09/50/277790950.db2.gz JHNIAAKMKICMPB-UHFFFAOYSA-N -1 3 270.240 1.882 40 10 biogenic,in-vitro CDCBHM CC(=O)O[C@H]1C=CC[C@H]2C(=O)c3cccc([O-])c3C(=O)[C@@H]21 ZINC000100226955 277093889 /nfs/dbraw/zinc/09/38/89/277093889.db2.gz BPPAROUEECPSAP-OSMZGAPFSA-N -1 3 286.283 1.895 40 10 CDCBHM O=C(NCc1c([O-])cccc1F)N[C@@H]1CC12CCOCC2 ZINC001343511691 964019145 /nfs/dbraw/zinc/01/91/45/964019145.db2.gz YXKYHKZKFLTXFU-CYBMUJFWSA-N -1 3 294.326 1.900 40 10 CDCBHM COc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1O ZINC000408761920 361755614 /nfs/dbraw/zinc/75/56/14/361755614.db2.gz IIGXVKGJVYLZGB-WDZFZDKYSA-N -1 3 292.316 1.507 40 10 CDCBHM O=c1[n-]c2c(ccc3c2C(=O)c2ccccc2C3=O)c(=O)o1 ZINC000150092550 348758296 /nfs/dbraw/zinc/75/82/96/348758296.db2.gz GZBHQLWRRQJTBA-UHFFFAOYSA-N -1 3 293.234 1.257 40 10 CDCBHM CO[C@@]12ON[C@@H](c3ccccc3[O-])[C@H]1N1CCC2CC1 ZINC000041999302 358902044 /nfs/dbraw/zinc/90/20/44/358902044.db2.gz NQZFTYQRBZFXFE-ZNMIVQPWSA-N -1 3 276.336 1.405 40 10 CDCBHM O=C([N-]N1C(=O)CSC1=S)c1cccc([N+](=O)[O-])c1 ZINC000004737500 170007913 /nfs/dbraw/zinc/00/79/13/170007913.db2.gz MXRMZYOSEYSBEP-UHFFFAOYSA-N -1 3 297.317 1.100 40 10 CDCBHM COC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000100388338 358828455 /nfs/dbraw/zinc/82/84/55/358828455.db2.gz IANMINCXZCXHQZ-ZFEMDRMUSA-N -1 3 265.225 1.809 40 10 CDCBHM COc1ccccc1NC=C1SC([N-]C(C)=O)=NC1=O ZINC000618255152 364032612 /nfs/dbraw/zinc/03/26/12/364032612.db2.gz PRQHJQGVXYNESZ-XFFZJAGNSA-N -1 3 291.332 1.714 40 10 CDCBHM O=C1N=C(NCCCO)SC1=Cc1ccc(O)cc1[O-] ZINC000256055784 190005963 /nfs/dbraw/zinc/00/59/63/190005963.db2.gz TUZYWEVVQATNRM-WDZFZDKYSA-N -1 3 294.332 1.040 40 10 CDCBHM [O-]c1c(CN(CCO)CCO)cc(Cl)c2cccnc12 ZINC000001717581 355949823 /nfs/dbraw/zinc/94/98/23/355949823.db2.gz GUIUBQVCTXKBAQ-UHFFFAOYSA-N -1 3 296.754 1.380 40 10 CDCBHM O=C1[N-]C(c2ccco2)=C2C(=O)NC(c3ccco3)=C12 ZINC000115726870 342298744 /nfs/dbraw/zinc/29/87/44/342298744.db2.gz XTIIKFYNACJNAI-UHFFFAOYSA-N -1 3 268.228 1.255 40 10 CDCBHM Nc1ccc(C[C@]2(c3ccccc3)NC(=O)[N-]C2=O)cc1 ZINC000002043107 355958929 /nfs/dbraw/zinc/95/89/29/355958929.db2.gz JFUKJWIGGFMWKX-MRXNPFEDSA-N -1 3 281.315 1.546 40 10 CDCBHM Cc1cc(Cl)cc(CN(C)CN2C(=O)CCC2=O)c1[O-] ZINC000031659441 356767681 /nfs/dbraw/zinc/76/76/81/356767681.db2.gz COKANFZMEXGFTA-UHFFFAOYSA-N -1 3 296.754 1.892 40 10 CDCBHM O=C1[N-]OC[C@H]1[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000035999645 356203880 /nfs/dbraw/zinc/20/38/80/356203880.db2.gz UTAVXKBMJZOKMH-GFCCVEGCSA-N -1 3 258.277 1.065 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)C(=CNc2nccs2)S1 ZINC000618255137 364032643 /nfs/dbraw/zinc/03/26/43/364032643.db2.gz PCMAQXNKPKFBLK-XQRVVYSFSA-N -1 3 268.323 1.162 40 10 CDCBHM COc1ccc(Br)c([C@H]([NH3+])CC(=O)[O-])c1[O-] ZINC000044216422 286270088 /nfs/dbraw/zinc/27/00/88/286270088.db2.gz UNACIUNEUZWKAD-ZCFIWIBFSA-N -1 3 290.113 1.638 40 10 CDCBHM COC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000100388334 358828505 /nfs/dbraw/zinc/82/85/05/358828505.db2.gz IANMINCXZCXHQZ-AGKQBQDBSA-N -1 3 265.225 1.809 40 10 CDCBHM COc1ccccc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000033319823 359315517 /nfs/dbraw/zinc/31/55/17/359315517.db2.gz ZESGXTDUXNOWND-YRNVUSSQSA-N -1 3 276.317 1.802 40 10 CDCBHM O=[N+]([O-])c1ccc([O-])c(CN2CCC(O)CC2)c1 ZINC000078515624 177348896 /nfs/dbraw/zinc/34/88/96/177348896.db2.gz HGVKPZVLRVAQEZ-UHFFFAOYSA-N -1 3 252.270 1.257 40 10 CDCBHM CC(=O)O[C@H]1C=CC[C@@H]2C(=O)c3cccc([O-])c3C(=O)[C@H]12 ZINC000004529371 277093960 /nfs/dbraw/zinc/09/39/60/277093960.db2.gz BPPAROUEECPSAP-JKOKRWQUSA-N -1 3 286.283 1.895 40 10 CDCBHM COC(=O)c1[n-]nc(C(C)C)c1N=NN1CCOCC1 ZINC000104119182 358946852 /nfs/dbraw/zinc/94/68/52/358946852.db2.gz OIVDCOQOHZDYRJ-FOCLMDBBSA-N -1 3 281.316 1.651 40 10 CDCBHM COC(=O)c1n[n-]c(C(C)C)c1N=NN1CCOCC1 ZINC000104119182 358946856 /nfs/dbraw/zinc/94/68/56/358946856.db2.gz OIVDCOQOHZDYRJ-FOCLMDBBSA-N -1 3 281.316 1.651 40 10 CDCBHM CCOC(=O)c1c[n-]c2c(c1=O)C(=O)c1ccccc1C2=O ZINC000004880084 170035248 /nfs/dbraw/zinc/03/52/48/170035248.db2.gz VKUQGWQKHHCKDV-UHFFFAOYSA-N -1 3 297.266 1.327 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1 ZINC000000071387 277023801 /nfs/dbraw/zinc/02/38/01/277023801.db2.gz QIQKNAUZGZZOBO-POHAHGRESA-N -1 3 291.288 1.701 40 10 CDCBHM COc1cc(Br)cc([C@H]([NH3+])C(=O)[O-])c1[O-] ZINC000072196915 176338933 /nfs/dbraw/zinc/33/89/33/176338933.db2.gz CXNUVDNXWKVHHL-ZETCQYMHSA-N -1 3 276.086 1.248 40 10 CDCBHM Nc1cc2c(c(O)c1[O-])C(=O)c1ccccc1C2=O ZINC000004522753 356035094 /nfs/dbraw/zinc/03/50/94/356035094.db2.gz YLFWHISGXDKCIT-UHFFFAOYSA-N -1 3 255.229 1.455 40 10 CDCBHM CCOC([O-])=NC(=S)C1=C(N2CCOCC2)CCC1 ZINC000104186677 358949917 /nfs/dbraw/zinc/94/99/17/358949917.db2.gz DQTLDNFSGVCWAR-UHFFFAOYSA-N -1 3 284.381 1.830 40 10 CDCBHM CCOC(=O)[N-]C(=S)C1=C(N2CCOCC2)CCC1 ZINC000104186677 358949922 /nfs/dbraw/zinc/94/99/22/358949922.db2.gz DQTLDNFSGVCWAR-UHFFFAOYSA-N -1 3 284.381 1.830 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)C(=CNc2ccccc2O)S1 ZINC000618254575 364035685 /nfs/dbraw/zinc/03/56/85/364035685.db2.gz FFJDUABGGLFUJH-POHAHGRESA-N -1 3 277.305 1.411 40 10 CDCBHM CC(=O)c1cc(CN(C)C)c([O-])c(CN(C)C)c1 ZINC000001580572 390139312 /nfs/dbraw/zinc/13/93/12/390139312.db2.gz QCMQXRYBBDABGU-UHFFFAOYSA-N -1 3 250.342 1.718 40 10 CDCBHM N=C1SCCN1CC(=O)c1ccc([O-])c(O)c1 ZINC000005749394 170136679 /nfs/dbraw/zinc/13/66/79/170136679.db2.gz CWFYNLZIQFUZPL-UHFFFAOYSA-N -1 3 252.295 1.264 40 10 CDCBHM COc1ccc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1 ZINC000033319807 171782984 /nfs/dbraw/zinc/78/29/84/171782984.db2.gz NYSCFJUPOALRTC-YRNVUSSQSA-N -1 3 276.317 1.802 40 10 CDCBHM COc1cc(Br)cc([C@@H]([NH3+])C(=O)[O-])c1[O-] ZINC000199810573 358097057 /nfs/dbraw/zinc/09/70/57/358097057.db2.gz CXNUVDNXWKVHHL-SSDOTTSWSA-N -1 3 276.086 1.248 40 10 CDCBHM CN1CCN(Cc2ccc3cccnc3c2[O-])CC1 ZINC000019791719 374792099 /nfs/dbraw/zinc/79/20/99/374792099.db2.gz SWOPEPLRMZXGPF-UHFFFAOYSA-N -1 3 257.337 1.688 40 10 CDCBHM COc1cc([O-])c2c(c1O)C(=O)c1cc(C)ncc1C2=O ZINC000001680483 374110920 /nfs/dbraw/zinc/11/09/20/374110920.db2.gz FGNZMGUTILLWJB-UHFFFAOYSA-N -1 3 285.255 1.585 40 10 CDCBHM Nc1ccc(C[C@@]2(c3ccccc3)NC(=O)[N-]C2=O)cc1 ZINC000001682606 355947006 /nfs/dbraw/zinc/94/70/06/355947006.db2.gz JFUKJWIGGFMWKX-INIZCTEOSA-N -1 3 281.315 1.546 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)C(=CNc2cccc(O)c2)S1 ZINC000618255021 364032890 /nfs/dbraw/zinc/03/28/90/364032890.db2.gz MUOFRQJWCXRCSE-POHAHGRESA-N -1 3 277.305 1.411 40 10 CDCBHM [O-]c1cc(O)ccc1CNCc1ccn(C(F)F)n1 ZINC000256053316 190004934 /nfs/dbraw/zinc/00/49/34/190004934.db2.gz QYSJPUGEGNIZLO-UHFFFAOYSA-N -1 3 269.251 1.979 40 10 CDCBHM CC(=O)O[C@@H]1C=CC[C@H]2C(=O)c3cccc([O-])c3C(=O)[C@@H]12 ZINC000104589186 278220528 /nfs/dbraw/zinc/22/05/28/278220528.db2.gz BPPAROUEECPSAP-MPKXVKKWSA-N -1 3 286.283 1.895 40 10 CDCBHM CC(=O)O[C@@H]1C=CC[C@H]2C(=O)c3cccc([O-])c3C(=O)[C@H]12 ZINC000004529370 275498529 /nfs/dbraw/zinc/49/85/29/275498529.db2.gz BPPAROUEECPSAP-QKCSRTOESA-N -1 3 286.283 1.895 40 10 CDCBHM COc1ccc(N=Nc2c(N)[nH]c(=O)[n-]c2=O)c(OC)c1 ZINC000005675594 170127309 /nfs/dbraw/zinc/12/73/09/170127309.db2.gz DNFPZFKNUDFESA-WUKNDPDISA-N -1 3 291.267 1.078 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2O)S1 ZINC000083260557 260188920 /nfs/dbraw/zinc/18/89/20/260188920.db2.gz VAUQYAZKODNHMZ-POHAHGRESA-N -1 3 262.290 1.499 40 10 CDCBHM O=C(NCc1c([O-])cccc1F)N[C@H]1CC12CCOCC2 ZINC001343511693 964017581 /nfs/dbraw/zinc/01/75/81/964017581.db2.gz YXKYHKZKFLTXFU-ZDUSSCGKSA-N -1 3 294.326 1.900 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)C(=CNc2ccc(F)cc2)S1 ZINC000618255187 364034016 /nfs/dbraw/zinc/03/40/16/364034016.db2.gz QRCNUXFPAFCGST-POHAHGRESA-N -1 3 279.296 1.845 40 10 CDCBHM COc1cccc(NC=C2SC([N-]C(C)=O)=NC2=O)c1 ZINC000618254465 364034029 /nfs/dbraw/zinc/03/40/29/364034029.db2.gz BNSCMVGSZUZDDT-XFFZJAGNSA-N -1 3 291.332 1.714 40 10 CDCBHM O=C(NCc1ccc(O)cc1O)c1ccccc1[O-] ZINC000001643009 355944460 /nfs/dbraw/zinc/94/44/60/355944460.db2.gz BMIUFZWTBGGZHB-UHFFFAOYSA-N -1 3 259.261 1.733 40 10 CDCBHM [O-]c1cc(O)ccc1CNCc1ccn(CCF)n1 ZINC000256050602 526344708 /nfs/dbraw/zinc/34/47/08/526344708.db2.gz FRTZXCUADXBCRB-UHFFFAOYSA-N -1 3 265.288 1.554 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(O)c2)S1 ZINC000005831527 348757364 /nfs/dbraw/zinc/75/73/64/348757364.db2.gz XIBCPFMUTLUGAC-POHAHGRESA-N -1 3 262.290 1.499 40 10 CDCBHM COC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000100388341 358828448 /nfs/dbraw/zinc/82/84/48/358828448.db2.gz IANMINCXZCXHQZ-JBEXSADBSA-N -1 3 265.225 1.809 40 10 CDCBHM CC(=O)O[C@@H]1C=CC[C@@H]2C(=O)c3cccc([O-])c3C(=O)[C@@H]12 ZINC000104589191 277093456 /nfs/dbraw/zinc/09/34/56/277093456.db2.gz BPPAROUEECPSAP-ZKYQVNSYSA-N -1 3 286.283 1.895 40 10 CDCBHM Nc1ccc(N2C(=O)c3ccccc3C2=O)c([O-])c1 ZINC000002562559 367127714 /nfs/dbraw/zinc/12/77/14/367127714.db2.gz WAHOJSICXGQOJH-UHFFFAOYSA-N -1 3 254.245 1.775 40 10 CDCBHM Cc1nc2c(c(=O)[n-]1)CN(Cc1ccc(N(C)C)cc1)CC2 ZINC000012117853 356287882 /nfs/dbraw/zinc/28/78/82/356287882.db2.gz HBEBONJSOODRHH-UHFFFAOYSA-N -1 3 298.390 1.703 40 10 CDCBHM COC(=O)c1[n-]nc(C(C)C)c1N=NN1CCOCC1 ZINC000016932260 356449286 /nfs/dbraw/zinc/44/92/86/356449286.db2.gz OIVDCOQOHZDYRJ-NXVVXOECSA-N -1 3 281.316 1.651 40 10 CDCBHM COC(=O)c1n[n-]c(C(C)C)c1N=NN1CCOCC1 ZINC000016932260 356449291 /nfs/dbraw/zinc/44/92/91/356449291.db2.gz OIVDCOQOHZDYRJ-NXVVXOECSA-N -1 3 281.316 1.651 40 10 CDCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1O ZINC000408760270 361571201 /nfs/dbraw/zinc/57/12/01/361571201.db2.gz VRXMFBPVDMABIH-WDZFZDKYSA-N -1 3 292.316 1.507 40 10 CDCBHM CCN(CC)c1ccc([C@H]([NH3+])CC(=O)[O-])c([O-])c1 ZINC000002586217 367326261 /nfs/dbraw/zinc/32/62/61/367326261.db2.gz WQSFBYGIJNWAJA-LLVKDONJSA-N -1 3 252.314 1.713 40 10 CDCBHM CCN(CC)c1ccc([C@@H]([NH3+])CC(=O)[O-])c([O-])c1 ZINC000044197359 333207870 /nfs/dbraw/zinc/20/78/70/333207870.db2.gz WQSFBYGIJNWAJA-NSHDSACASA-N -1 3 252.314 1.713 40 10 CDCBHM CO[C@@]12ON[C@@H](c3ccccc3[O-])[C@@H]1N1CCC2CC1 ZINC000041999304 358902303 /nfs/dbraw/zinc/90/23/03/358902303.db2.gz NQZFTYQRBZFXFE-KKUMJFAQSA-N -1 3 276.336 1.405 40 10 CDCBHM COc1cc(Br)cc([C@H]([NH3+])CC(=O)[O-])c1[O-] ZINC000044215142 175154140 /nfs/dbraw/zinc/15/41/40/175154140.db2.gz ZRAVRIJCBVJNLJ-SSDOTTSWSA-N -1 3 290.113 1.638 40 10 CDCBHM COc1cc(Br)cc([C@@H]([NH3+])CC(=O)[O-])c1[O-] ZINC000044215145 175154448 /nfs/dbraw/zinc/15/44/48/175154448.db2.gz ZRAVRIJCBVJNLJ-ZETCQYMHSA-N -1 3 290.113 1.638 40 10 CDCBHM [O-]c1cc(O)ccc1CNCc1ccn(CC(F)F)n1 ZINC000256052083 526344510 /nfs/dbraw/zinc/34/45/10/526344510.db2.gz LWHDCUULWYMLSR-UHFFFAOYSA-N -1 3 283.278 1.849 40 10 CDCBHM COc1ccc(Br)c([C@@H]([NH3+])CC(=O)[O-])c1[O-] ZINC000044216425 175154108 /nfs/dbraw/zinc/15/41/08/175154108.db2.gz UNACIUNEUZWKAD-LURJTMIESA-N -1 3 290.113 1.638 40 10 CDCBHM O=C(NCc1ccccc1O)c1ccc(O)cc1[O-] ZINC000001643010 364392233 /nfs/dbraw/zinc/39/22/33/364392233.db2.gz FBQIRJBYUHMJQR-UHFFFAOYSA-N -1 3 259.261 1.733 40 10 CDCBHM Cc1cc(O)c2c(c1O)C(=O)c1cccc([O-])c1C2=O ZINC000005212248 280635444 /nfs/dbraw/zinc/63/54/44/280635444.db2.gz FHFHNVHRVKQQHN-UHFFFAOYSA-N -1 3 270.240 1.887 40 10 biogenic,in-vitro CDCBHM O=C1[N-]OC[C@@H]1[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000056667883 359085610 /nfs/dbraw/zinc/08/56/10/359085610.db2.gz UTAVXKBMJZOKMH-LBPRGKRZSA-N -1 3 258.277 1.065 40 10 CDCBHM O=C([O-])c1ccc(O)c(CN2CCSCC2)c1 ZINC000096530265 390541675 /nfs/dbraw/zinc/54/16/75/390541675.db2.gz SZDAEVYOYMONKF-UHFFFAOYSA-N -1 3 253.323 1.639 40 10 CDCBHM O=C([N-]N1C(=O)CSC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001509677 356088580 /nfs/dbraw/zinc/08/85/80/356088580.db2.gz CKKVXGBSNSXNQT-UHFFFAOYSA-N -1 3 297.317 1.100 40 10 CDCBHM COC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000100388345 358828462 /nfs/dbraw/zinc/82/84/62/358828462.db2.gz IANMINCXZCXHQZ-LRZCVGBLSA-N -1 3 265.225 1.809 40 10 CDCBHM CC(=O)[N-]C1=NC(=O)C(=CNc2ccccc2F)S1 ZINC000618254704 364032692 /nfs/dbraw/zinc/03/26/92/364032692.db2.gz GZDXTHDSWKGSTK-POHAHGRESA-N -1 3 279.296 1.845 40 10 CDCBHM