smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1nnn2c1CNCc1cc(-c3cc4ccccc4o3)ccc1-2 ZINC000072138474 191047796 /nfs/dbraw/zinc/04/77/96/191047796.db2.gz PCDSBOZPACHJAF-UHFFFAOYSA-N 0 1 302.337 3.284 3 0 DGAFMN CCCCNC(=O)c1ccc(O)c2nc(Cc3ccccc3)[nH]c21 ZINC000073329748 191304687 /nfs/dbraw/zinc/30/46/87/191304687.db2.gz VFUYHFJABDTYFK-UHFFFAOYSA-N 0 1 323.396 3.389 1 0 DGAFMN COc1ccc2c(c1)CCc1cc(OC)ccc1[N+](=O)N2[O-] ZINC000005552057 181256239 /nfs/dbraw/zinc/25/62/39/181256239.db2.gz PSEWIQFVVLQNNL-UHFFFAOYSA-N 0 1 300.314 3.238 1 0 DGAFMN Fc1ccc2[nH]c([C@@H]3CCCN3CCCn3cccn3)nc2c1 ZINC000020118786 182189465 /nfs/dbraw/zinc/18/94/65/182189465.db2.gz APMFGVSLXWBVNW-INIZCTEOSA-N 0 1 313.380 3.126 1 0 DGAFMN Fc1cccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c1F ZINC000029050439 182549904 /nfs/dbraw/zinc/54/99/04/182549904.db2.gz IJMPFBJUROFOGZ-NVXWUHKLSA-N 0 1 305.324 3.073 1 0 DGAFMN CN1CC[C@@H](OC(=O)C(C)(c2ccccc2)c2ccccc2)C1 ZINC000043072039 183334194 /nfs/dbraw/zinc/33/41/94/183334194.db2.gz PSENLAALRJIGEA-GOSISDBHSA-N 0 1 309.409 3.240 1 0 DGAFMN CCCOc1ccccc1-c1nc2cc3nc[nH]c3cc2c(=O)[nH]1 ZINC000008536336 581097846 /nfs/dbraw/zinc/09/78/46/581097846.db2.gz NMWJDNXABGLWBW-UHFFFAOYSA-N 0 1 320.352 3.255 1 0 DGAFMN Cc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1 ZINC000096901350 185390401 /nfs/dbraw/zinc/39/04/01/185390401.db2.gz CYYDOKQRZQTSOL-UHFFFAOYSA-N 0 1 314.362 3.392 1 0 in-vivo DGAFMN CCN1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072101653 191036545 /nfs/dbraw/zinc/03/65/45/191036545.db2.gz RZHOXPWKGHGNBH-SFHVURJKSA-N 0 1 315.848 3.462 1 0 DGAFMN O=C(c1cc2ccccc2o1)N1CCN[C@@H](Cc2ccccc2)C1 ZINC000042920211 183317936 /nfs/dbraw/zinc/31/79/36/183317936.db2.gz HCKHQWJMBUCPFW-KRWDZBQOSA-N 0 1 320.392 3.090 1 0 DGAFMN O=C(c1cnn(-c2ccc(F)c(F)c2)c1)c1ccccc1O ZINC000058591848 184124153 /nfs/dbraw/zinc/12/41/53/184124153.db2.gz GXTWFRFSZQWKJD-UHFFFAOYSA-N 0 1 300.264 3.087 1 0 DGAFMN Fc1ccc(-c2csc([C@@H]3CN4CCC[C@@H]4CO3)n2)cc1 ZINC000102662537 431995958 /nfs/dbraw/zinc/99/59/58/431995958.db2.gz UJWXLWUUCKHORS-HIFRSBDPSA-N 0 1 304.390 3.485 1 0 DGAFMN NC(=O)c1cccc2nc(-c3ccc(-c4ccncc4)cc3)[nH]c21 ZINC000045290985 581100480 /nfs/dbraw/zinc/10/04/80/581100480.db2.gz SNSYYJLSJTUZMP-UHFFFAOYSA-N 0 1 314.348 3.391 1 0 DGAFMN Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc32)n1 ZINC000095553263 185379012 /nfs/dbraw/zinc/37/90/12/185379012.db2.gz WHJXPQMHEGTMAA-UHFFFAOYSA-N 0 1 317.356 3.049 1 0 DGAFMN COc1cc(/C(c2ccc[nH]2)=C2\C=CC=N2)cc(OC)c1OC ZINC000096914200 185391176 /nfs/dbraw/zinc/39/11/76/185391176.db2.gz HDCTYQXFCKMUQB-VKAVYKQESA-N 0 1 310.353 3.441 1 0 DGAFMN CCCCCCOc1cc(C(C)=O)ccc1NS(C)(=O)=O ZINC000082151196 192362183 /nfs/dbraw/zinc/36/21/83/192362183.db2.gz GWROPSUFHQEORD-UHFFFAOYSA-N 0 1 313.419 3.220 1 0 DGAFMN O=c1c2cccc3c2c(cn1[C@@H]1CN2CCC1CC2)CCCC3 ZINC000003795822 181046019 /nfs/dbraw/zinc/04/60/19/181046019.db2.gz ZQKHVGQLGVEBHY-GOSISDBHSA-N 0 1 308.425 3.147 1 0 DGAFMN Cc1ccc(Cn2c3ccccc3nc2[C@@H]2CNCCO2)cc1C ZINC000073225035 191295543 /nfs/dbraw/zinc/29/55/43/191295543.db2.gz LXOHJARDVFSOPS-IBGZPJMESA-N 0 1 321.424 3.362 1 0 DGAFMN O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccnc3)N3CCC[C@@]123 ZINC000020865554 182250111 /nfs/dbraw/zinc/25/01/11/182250111.db2.gz MRTUOCSWYYVAEQ-QRFRQXIXSA-N 0 1 319.408 3.024 1 0 DGAFMN O=C([O-])Cc1ccc2[nH]c3c(c2c1)C[N@H+](Cc1ccccc1)CC3 ZINC000040915783 183148039 /nfs/dbraw/zinc/14/80/39/183148039.db2.gz IAGKSXPAAZNNHV-UHFFFAOYSA-N 0 1 320.392 3.353 1 0 DGAFMN O=C([O-])Cc1ccc2[nH]c3c(c2c1)C[N@@H+](Cc1ccccc1)CC3 ZINC000040915783 183148042 /nfs/dbraw/zinc/14/80/42/183148042.db2.gz IAGKSXPAAZNNHV-UHFFFAOYSA-N 0 1 320.392 3.353 1 0 DGAFMN Cc1n[nH]c(C(N)=O)c1Cc1cccc(-c2ccc(F)cc2)c1 ZINC000095555205 185379819 /nfs/dbraw/zinc/37/98/19/185379819.db2.gz SWMKQDFCXJVNEO-UHFFFAOYSA-N 0 1 309.344 3.214 1 0 DGAFMN COc1cccc(Oc2cc(C)nc(N3CCOCC3)c2)c1 ZINC000095575128 185380565 /nfs/dbraw/zinc/38/05/65/185380565.db2.gz LXHQSHSQMOWJCB-UHFFFAOYSA-N 0 1 300.358 3.028 1 0 DGAFMN COc1cc2c(cc1OC)[C@@H]1Cc3ccccc3CCN1CC2 ZINC000006403818 181338526 /nfs/dbraw/zinc/33/85/26/181338526.db2.gz GBFRCHJWZOUGOA-SFHVURJKSA-N 0 1 309.409 3.402 1 0 DGAFMN NC(=O)c1cccc2nc(-c3ccc(-c4cscn4)cc3)[nH]c21 ZINC000045285242 183494267 /nfs/dbraw/zinc/49/42/67/183494267.db2.gz ANHUSSWFZUAVMM-UHFFFAOYSA-N 0 1 320.377 3.452 1 0 DGAFMN N[C@@H](c1csc(Nc2cnccn2)n1)c1ccccc1Cl ZINC000061903713 184194329 /nfs/dbraw/zinc/19/43/29/184194329.db2.gz ROVCZLRAZXJZET-CYBMUJFWSA-N 0 1 317.805 3.378 3 0 DGAFMN Nc1nc(N)c2c(n1)CC[C@H](Cc1cccc(C(F)(F)F)c1)C2 ZINC000003814897 181046938 /nfs/dbraw/zinc/04/69/38/181046938.db2.gz ZTBLNWBSVGJVID-SNVBAGLBSA-N 0 1 322.334 3.007 1 0 DGAFMN O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccn2)n[nH]1 ZINC000015785526 182017169 /nfs/dbraw/zinc/01/71/69/182017169.db2.gz ATNOKQSKVKPRCA-UHFFFAOYSA-N 0 1 300.268 3.002 1 0 DGAFMN COc1cc2c3c(c1)-c1c(cccc1OC(C)=O)C[C@H]3N(C)CC2 ZINC000040395234 183060894 /nfs/dbraw/zinc/06/08/94/183060894.db2.gz LDYRKVDHSYMRQS-QGZVFWFLSA-N 0 1 323.392 3.373 1 0 DGAFMN COc1ccc(-c2[nH][nH]c(=O)c2NC(=O)c2ccc(C)cc2)cc1 ZINC000095565614 185380209 /nfs/dbraw/zinc/38/02/09/185380209.db2.gz MRDYIWPYBURAQB-UHFFFAOYSA-N 0 1 323.352 3.352 3 0 DGAFMN COc1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1 ZINC000072317058 191121329 /nfs/dbraw/zinc/12/13/29/191121329.db2.gz IUAIHDZVYOYFBY-UHFFFAOYSA-N 0 1 319.368 3.073 1 0 DGAFMN O=C(Nc1nc2ccc(O)cc2s1)c1ccc(F)c(O)c1F ZINC000095554588 185379722 /nfs/dbraw/zinc/37/97/22/185379722.db2.gz RMBILYQEEBGBKE-UHFFFAOYSA-N 0 1 322.292 3.238 1 0 DGAFMN Cc1c(-c2cccc3c2OC(C)(C)C3)ccc2nc(N)nc(N)c12 ZINC000084741843 192464354 /nfs/dbraw/zinc/46/43/54/192464354.db2.gz GQOZMIPZQULQPU-UHFFFAOYSA-N 0 1 320.396 3.483 1 0 DGAFMN c1[nH]c2cccc3c2c1C[C@@H]1CN(Cc2ccccc2)CCN31 ZINC000072315817 191121157 /nfs/dbraw/zinc/12/11/57/191121157.db2.gz YPDPMVCWRIXMHS-QGZVFWFLSA-N 0 1 303.409 3.415 1 0 DGAFMN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2C[N@@H+]1Cc1ccccc1 ZINC000073161140 191287354 /nfs/dbraw/zinc/28/73/54/191287354.db2.gz WPKVFBPBCGSZQZ-GOSISDBHSA-N 0 1 306.365 3.179 1 0 DGAFMN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2C[N@H+]1Cc1ccccc1 ZINC000073161140 191287355 /nfs/dbraw/zinc/28/73/55/191287355.db2.gz WPKVFBPBCGSZQZ-GOSISDBHSA-N 0 1 306.365 3.179 1 0 DGAFMN CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1nn[n-]n1 ZINC000013472127 181853531 /nfs/dbraw/zinc/85/35/31/181853531.db2.gz IBQZYICXZJVDIQ-UHFFFAOYSA-N 0 1 308.409 3.390 1 0 DGAFMN O=S(=O)(Oc1ccccc1)c1ccc2nc3cc[nH]cc-3c2c1 ZINC000040980155 183154209 /nfs/dbraw/zinc/15/42/09/183154209.db2.gz UPODADASIZRZLM-UHFFFAOYSA-N 0 1 324.361 3.484 1 0 DGAFMN c1ccc(-c2nc3c(ncnc3NCc3cccnc3)[nH]2)cc1 ZINC000058506332 184121185 /nfs/dbraw/zinc/12/11/85/184121185.db2.gz ALGKVFCOUVZFRB-UHFFFAOYSA-N 0 1 302.341 3.027 1 0 DGAFMN CCOC(=O)c1c(N)oc2c1c(Cl)c(O)c1ncccc21 ZINC000066066156 184386226 /nfs/dbraw/zinc/38/62/26/184386226.db2.gz FTFMEGVMMWHXTN-UHFFFAOYSA-N 0 1 306.705 3.099 1 0 DGAFMN CCOc1ccccc1-c1nc(CN[C@@H](CC)COC)co1 ZINC000072182907 191072303 /nfs/dbraw/zinc/07/23/03/191072303.db2.gz YSIPHIAWSUUBHV-ZDUSSCGKSA-N 0 1 304.390 3.255 1 0 DGAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccc(F)cc2)C1C(=O)OC ZINC000100025698 193792948 /nfs/dbraw/zinc/79/29/48/193792948.db2.gz KIYLXTYDNILCKU-NWCRWOLESA-N 0 1 319.332 3.247 1 0 DGAFMN Oc1c(-c2nnc(Cc3ccc(F)cc3)o2)ncc2cccnc21 ZINC000040423545 183065225 /nfs/dbraw/zinc/06/52/25/183065225.db2.gz NXPPKVFFOKFDCD-UHFFFAOYSA-N 0 1 322.299 3.115 1 0 DGAFMN O=C1CCCC[C@H]1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000040878584 183145319 /nfs/dbraw/zinc/14/53/19/183145319.db2.gz SMSJWRMSQSAKTP-GFCCVEGCSA-N 0 1 322.213 3.247 1 0 DGAFMN CC(=O)Nc1ccc2cc([C@@](O)(c3cnc[nH]3)C(C)C)ccc2c1 ZINC000066097433 184388706 /nfs/dbraw/zinc/38/87/06/184388706.db2.gz AXNQQSNSHKSLDU-LJQANCHMSA-N 0 1 323.396 3.413 1 0 DGAFMN Fc1cnc(N2CCN(CCCCC3CCCCC3)CC2)nc1 ZINC000029561332 134674763 /nfs/dbraw/zinc/67/47/63/134674763.db2.gz SOCOTIMMSIYXNA-UHFFFAOYSA-N 0 1 320.456 3.488 1 0 DGAFMN Cc1ccc(Cn2c3ccccc3nc2[C@H]2CNCCO2)cc1 ZINC000082157623 185174202 /nfs/dbraw/zinc/17/42/02/185174202.db2.gz IGUBZXXWVQQSPY-GOSISDBHSA-N 0 1 307.397 3.054 1 0 DGAFMN CCc1nc2cc(Cl)ccc2c(=O)n1-c1[nH]nc2ccccc21 ZINC000038541135 183002311 /nfs/dbraw/zinc/00/23/11/183002311.db2.gz JLAJQMFCDCBSOW-UHFFFAOYSA-N 0 1 324.771 3.478 1 0 DGAFMN CC(=O)Nc1cccc(-c2ccc([C@](C)(O)c3cnc[nH]3)cc2)c1 ZINC000059972606 184143160 /nfs/dbraw/zinc/14/31/60/184143160.db2.gz ZKDHBAXMHDLJPU-IBGZPJMESA-N 0 1 321.380 3.291 1 0 DGAFMN Cc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(N)=O)s1 ZINC000013492188 581091277 /nfs/dbraw/zinc/09/12/77/581091277.db2.gz BTHSNXFROGTTCQ-UHFFFAOYSA-N 0 1 324.365 3.149 1 0 DGAFMN CCN1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072101654 191036945 /nfs/dbraw/zinc/03/69/45/191036945.db2.gz RZHOXPWKGHGNBH-GOSISDBHSA-N 0 1 315.848 3.462 1 0 DGAFMN C=COCCCNCc1coc(-c2cccc(OCC)c2)n1 ZINC000072101879 191037093 /nfs/dbraw/zinc/03/70/93/191037093.db2.gz HPOXNTWUVBPXCV-UHFFFAOYSA-N 0 1 302.374 3.380 1 0 DGAFMN O=C(N[C@@H]1CN2CCC1CC2)C(c1ccccc1)c1ccccc1 ZINC000005998962 181305000 /nfs/dbraw/zinc/30/50/00/181305000.db2.gz CZMISADZIAZQLJ-LJQANCHMSA-N 0 1 320.436 3.029 1 0 DGAFMN O=C(NC1CN2CCC1CC2)C(c1ccccc1)c1ccccc1 ZINC000005998960 181305029 /nfs/dbraw/zinc/30/50/29/181305029.db2.gz CZMISADZIAZQLJ-IBGZPJMESA-N 0 1 320.436 3.029 1 0 DGAFMN COc1ccc(-c2cn(-c3c(O)c(F)cc(F)c3F)nn2)cc1 ZINC000028567456 182529377 /nfs/dbraw/zinc/52/93/77/182529377.db2.gz URVSWONIZYYKTH-UHFFFAOYSA-N 0 1 321.258 3.066 1 0 DGAFMN O=C1NC(=O)N(Cc2ccccc2)/C1=C/c1ccc(Cl)cc1 ZINC000040975107 183153978 /nfs/dbraw/zinc/15/39/78/183153978.db2.gz GIYYVKMTMUUEFI-XNTDXEJSSA-N 0 1 312.756 3.433 1 0 DGAFMN C[N@H+]1CC[C@H](Nc2nc(-c3ccccc3[O-])nc3ccccc32)C1 ZINC000059275536 184136303 /nfs/dbraw/zinc/13/63/03/184136303.db2.gz HKIOEJLYMGIAOQ-ZDUSSCGKSA-N 0 1 320.396 3.118 1 0 DGAFMN Cc1cnc(C)c(Nc2nc([C@@H](N)c3ccccc3)cs2)n1 ZINC000061908274 184194849 /nfs/dbraw/zinc/19/48/49/184194849.db2.gz FCMPHDBXDZZPRD-AWEZNQCLSA-N 0 1 311.414 3.342 3 0 DGAFMN O=S(=O)(c1ccccc1)c1cc(O)c2ccccc2c1O ZINC000096903809 185390361 /nfs/dbraw/zinc/39/03/61/185390361.db2.gz YEDZIHZPRGSAMI-UHFFFAOYSA-N 0 1 300.335 3.084 1 0 in-vivo DGAFMN Cc1ccc2nc(-c3cc4ccccc4n4nnnc34)[nH]c2c1 ZINC000103221182 185439278 /nfs/dbraw/zinc/43/92/78/185439278.db2.gz NVNMVHARUBRYBN-UHFFFAOYSA-N 0 1 300.325 3.129 1 0 DGAFMN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2C[N@@H+]1Cc1ccccc1 ZINC000073159915 191286733 /nfs/dbraw/zinc/28/67/33/191286733.db2.gz WPKVFBPBCGSZQZ-SFHVURJKSA-N 0 1 306.365 3.179 1 0 DGAFMN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2C[N@H+]1Cc1ccccc1 ZINC000073159915 191286736 /nfs/dbraw/zinc/28/67/36/191286736.db2.gz WPKVFBPBCGSZQZ-SFHVURJKSA-N 0 1 306.365 3.179 1 0 DGAFMN Cc1ccc(Cn2c3ccccc3nc2[C@H]2CNCCO2)cc1C ZINC000073225036 191296244 /nfs/dbraw/zinc/29/62/44/191296244.db2.gz LXOHJARDVFSOPS-LJQANCHMSA-N 0 1 321.424 3.362 1 0 DGAFMN C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1Cc1nn[nH]c12 ZINC000005503633 181250742 /nfs/dbraw/zinc/25/07/42/181250742.db2.gz BZPYOPXMDGFZDN-OVKDOBFJSA-N 0 1 313.445 3.142 1 0 DGAFMN C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1Cc1[nH]nnc12 ZINC000005503633 181250743 /nfs/dbraw/zinc/25/07/43/181250743.db2.gz BZPYOPXMDGFZDN-OVKDOBFJSA-N 0 1 313.445 3.142 1 0 DGAFMN Nc1nc(N)c2c(n1)CC[C@H](Cc1ccc(Cl)c(Cl)c1)C2 ZINC000005973973 181302775 /nfs/dbraw/zinc/30/27/75/181302775.db2.gz AGHASEULGKEPPP-MRVPVSSYSA-N 0 1 323.227 3.295 1 0 DGAFMN CC(=O)N1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000022346370 182319688 /nfs/dbraw/zinc/31/96/88/182319688.db2.gz WKKVFBRODLNPAM-UHFFFAOYSA-N 0 1 320.436 3.039 1 0 DGAFMN COc1cccc(Nc2nc([C@@H](N)c3ccccc3)cs2)n1 ZINC000061907583 184194540 /nfs/dbraw/zinc/19/45/40/184194540.db2.gz OBLVJRWQBNIUMQ-HNNXBMFYSA-N 0 1 312.398 3.338 3 0 DGAFMN Fc1ccc2[nH]c([C@H]3CCCN3CCCn3cccn3)nc2c1 ZINC000020118788 182189211 /nfs/dbraw/zinc/18/92/11/182189211.db2.gz APMFGVSLXWBVNW-MRXNPFEDSA-N 0 1 313.380 3.126 1 0 DGAFMN 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