smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NCc2ccc(F)cc2C(F)(F)F)c(C#N)c(C)[nH+]1 ZINC000301754114 336327810 /nfs/dbraw/zinc/32/78/10/336327810.db2.gz CJFLGYUWKMEIHC-UHFFFAOYSA-N 1 2 323.293 4.340 10 30 DIEELO CC(=[NH+]Nc1ccnc2cc(Cl)ccc21)c1ccc(N)cc1 ZINC000005479920 181247926 /nfs/dbraw/zinc/24/79/26/181247926.db2.gz SIXYGYZZIPIIQY-NHDPSOOVSA-N 1 2 310.788 4.307 10 30 DIEELO O=C(Nc1cccc(Oc2cc[nH+]cc2)c1)N1CC[C@H]2CCC[C@@H]21 ZINC000330264530 336131405 /nfs/dbraw/zinc/13/14/05/336131405.db2.gz YBBBXXIIOUZHLL-KDOFPFPSSA-N 1 2 323.396 4.294 10 30 DIEELO Cc1cc(N[C@H](c2ccccc2)c2ccccn2)c(C#N)c(C)[nH+]1 ZINC000301751445 336327621 /nfs/dbraw/zinc/32/76/21/336327621.db2.gz AYGNCIMNLKGVTH-HXUWFJFHSA-N 1 2 314.392 4.167 10 30 DIEELO Cc1cc(N[C@H](C)c2cccc(OC(F)F)c2)c(C#N)c(C)[nH+]1 ZINC000301790403 336330120 /nfs/dbraw/zinc/33/01/20/336330120.db2.gz QJXZAKAHASRWCB-LLVKDONJSA-N 1 2 317.339 4.345 10 30 DIEELO Cc1cc(N[C@@H](C)c2cccc(OC(F)F)c2)c(C#N)c(C)[nH+]1 ZINC000301790404 336330118 /nfs/dbraw/zinc/33/01/18/336330118.db2.gz QJXZAKAHASRWCB-NSHDSACASA-N 1 2 317.339 4.345 10 30 DIEELO Cc1cc(NCc2ccccc2OC(F)(F)F)c(C#N)c(C)[nH+]1 ZINC000301773383 336328842 /nfs/dbraw/zinc/32/88/42/336328842.db2.gz KEDVRLVOGIFQKZ-UHFFFAOYSA-N 1 2 321.302 4.081 10 30 DIEELO Cc1cc(Nc2ccc(N3CCCC3)c(F)c2)c(C#N)c(C)[nH+]1 ZINC000301782814 336329492 /nfs/dbraw/zinc/32/94/92/336329492.db2.gz NODSBMHSMAITDF-UHFFFAOYSA-N 1 2 310.376 4.053 10 30 DIEELO Cc1nc([C@@H]2CCC[N@@H+]2CC#Cc2cccc(Cl)c2)cs1 ZINC000189849686 337283014 /nfs/dbraw/zinc/28/30/14/337283014.db2.gz NQNQACIJIBYZSL-KRWDZBQOSA-N 1 2 316.857 4.294 10 30 DIEELO Cc1nc([C@@H]2CCC[N@H+]2CC#Cc2cccc(Cl)c2)cs1 ZINC000189849686 337283015 /nfs/dbraw/zinc/28/30/15/337283015.db2.gz NQNQACIJIBYZSL-KRWDZBQOSA-N 1 2 316.857 4.294 10 30 DIEELO C[C@@H]([NH2+][C@@H](C)c1noc(-c2ccccc2)n1)c1ccc(C#N)s1 ZINC000135089156 337450776 /nfs/dbraw/zinc/45/07/76/337450776.db2.gz WHPKCGCIJYXGKO-NEPJUHHUSA-N 1 2 324.409 4.082 10 30 DIEELO C[C@@H]([NH2+][C@H](C)c1noc(-c2ccccc2)n1)c1ccc(C#N)s1 ZINC000135089199 337450779 /nfs/dbraw/zinc/45/07/79/337450779.db2.gz WHPKCGCIJYXGKO-VXGBXAGGSA-N 1 2 324.409 4.082 10 30 DIEELO Cc1cc(NCc2sccc2Br)c(C#N)c(C)[nH+]1 ZINC000157463131 525283944 /nfs/dbraw/zinc/28/39/44/525283944.db2.gz STJBVVJOUVLZPN-UHFFFAOYSA-N 1 2 322.231 4.006 10 30 DIEELO CCCn1c(C)c(C#N)c2cc[nH+]c(NCc3ccccc3)c21 ZINC000146873056 186038279 /nfs/dbraw/zinc/03/82/79/186038279.db2.gz VLQWNGXVSZOJKZ-UHFFFAOYSA-N 1 2 304.397 4.239 10 30 DIEELO Cc1cc(Nc2cc(Cl)c(N)c(Cl)c2)c(C#N)c(C)[nH+]1 ZINC000301750395 336327508 /nfs/dbraw/zinc/32/75/08/336327508.db2.gz ANWIGZHDBWXOQO-UHFFFAOYSA-N 1 2 307.184 4.203 10 30 DIEELO Cc1cc(NCc2nc(-c3ccccc3)cs2)c(C#N)c(C)[nH+]1 ZINC000301753766 336327769 /nfs/dbraw/zinc/32/77/69/336327769.db2.gz BZLUVYHGRAUFCH-UHFFFAOYSA-N 1 2 320.421 4.306 10 30 DIEELO Cc1cc(NCc2csc(-c3ccccc3)n2)c(C#N)c(C)[nH+]1 ZINC000301766948 336328536 /nfs/dbraw/zinc/32/85/36/336328536.db2.gz HPEZQTTUARLITH-UHFFFAOYSA-N 1 2 320.421 4.306 10 30 DIEELO Cc1cc(N2CC=C(c3ccc(F)cc3)CC2)c(C#N)c(C)[nH+]1 ZINC000301778562 336329241 /nfs/dbraw/zinc/32/92/41/336329241.db2.gz MGBCWIMQHREJOQ-UHFFFAOYSA-N 1 2 307.372 4.003 10 30 DIEELO Cc1ccc([C@@H](C)[NH2+]Cc2ccc(Br)cc2C#N)o1 ZINC000287682285 337661231 /nfs/dbraw/zinc/66/12/31/337661231.db2.gz IGLIMLHWJAUMTG-LLVKDONJSA-N 1 2 319.202 4.073 10 30 DIEELO Cc1cc(NC2CCCCC2)nc(Nc2ccc(C#N)cc2)[nH+]1 ZINC000082150701 192362509 /nfs/dbraw/zinc/36/25/09/192362509.db2.gz NNQAKWXGLPGRKU-UHFFFAOYSA-N 1 2 307.401 4.145 10 30 DIEELO C[C@H]([NH2+][C@@H](C)c1noc(-c2ccccc2)n1)c1ccc(C#N)s1 ZINC000135089142 337450731 /nfs/dbraw/zinc/45/07/31/337450731.db2.gz WHPKCGCIJYXGKO-RYUDHWBXSA-N 1 2 324.409 4.082 10 30 DIEELO C[C@@H]([NH2+]Cc1ccccc1C#N)c1ccccc1Br ZINC000131060960 341057357 /nfs/dbraw/zinc/05/73/57/341057357.db2.gz FRXGIWMIBGLLIX-GFCCVEGCSA-N 1 2 315.214 4.172 10 30 DIEELO Cc1ccc([C@H](C)[NH2+]Cc2ccc(Br)cc2C#N)o1 ZINC000287682289 337661228 /nfs/dbraw/zinc/66/12/28/337661228.db2.gz IGLIMLHWJAUMTG-NSHDSACASA-N 1 2 319.202 4.073 10 30 DIEELO C[N@H+](Cc1csc(Br)c1)[C@@H]1CCCC[C@@H]1C#N ZINC000042362205 183258294 /nfs/dbraw/zinc/25/82/94/183258294.db2.gz REJWZNNLQZJYKQ-VXGBXAGGSA-N 1 2 313.264 4.025 10 30 DIEELO C[N@@H+](Cc1csc(Br)c1)[C@@H]1CCCC[C@@H]1C#N ZINC000042362205 183258296 /nfs/dbraw/zinc/25/82/96/183258296.db2.gz REJWZNNLQZJYKQ-VXGBXAGGSA-N 1 2 313.264 4.025 10 30 DIEELO O=C(Nc1cccc(Oc2cc[nH+]cc2)c1)N1CC[C@H]2CCC[C@H]21 ZINC000330264532 336131352 /nfs/dbraw/zinc/13/13/52/336131352.db2.gz YBBBXXIIOUZHLL-RDTXWAMCSA-N 1 2 323.396 4.294 10 30 DIEELO Cc1cc(NCc2ccccc2N2CCCCC2)c(C#N)c(C)[nH+]1 ZINC000302064442 336346570 /nfs/dbraw/zinc/34/65/70/336346570.db2.gz SEATUDBMMYZFFP-UHFFFAOYSA-N 1 2 320.440 4.173 10 30 DIEELO Cc1cc(NCc2cc(Br)cs2)c(C#N)c(C)[nH+]1 ZINC000157442939 525276955 /nfs/dbraw/zinc/27/69/55/525276955.db2.gz XLOHGPLBYHSASC-UHFFFAOYSA-N 1 2 322.231 4.006 10 30 DIEELO CC(C)[NH+]1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000020468905 182221573 /nfs/dbraw/zinc/22/15/73/182221573.db2.gz VPTROTDUOBVEPE-KVVJQUGZSA-N 1 2 317.432 4.447 10 30 DIEELO COc1cc(Nc2cc(C)[nH+]c(C)c2C#N)ccc1OC(C)C ZINC000302186555 336352952 /nfs/dbraw/zinc/35/29/52/336352952.db2.gz IGGFFXRBOWFPBF-UHFFFAOYSA-N 1 2 311.385 4.110 10 30 DIEELO C[C@@H]([NH2+]C[C@H](C#N)CCC#N)c1c(Cl)ccc(F)c1Cl ZINC000112533011 333465347 /nfs/dbraw/zinc/46/53/47/333465347.db2.gz WHPPTBXWNUQXJE-ZJUUUORDSA-N 1 2 314.191 4.227 10 30 DIEELO Cc1cc(NCc2ccc(Br)s2)c(C#N)c(C)[nH+]1 ZINC000157442785 525279496 /nfs/dbraw/zinc/27/94/96/525279496.db2.gz ZAEILCLJAKGWEC-UHFFFAOYSA-N 1 2 322.231 4.006 10 30 DIEELO COc1ccc(C=Nc2ccc3[nH]c(C(C)C)[nH+]c3c2)cc1OC ZINC000005911474 181295894 /nfs/dbraw/zinc/29/58/94/181295894.db2.gz ZTFYMNVFESLUJG-RGVLZGJSSA-N 1 2 323.396 4.454 10 30 DIEELO Cc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)c(C#N)c(C)[nH+]1 ZINC000301778521 336329201 /nfs/dbraw/zinc/32/92/01/336329201.db2.gz MCNWZCXSCLITNQ-UHFFFAOYSA-N 1 2 322.412 4.298 10 30 DIEELO Cc1cc(NCCCc2nc3ccccc3s2)c(C#N)c(C)[nH+]1 ZINC000301791651 336330139 /nfs/dbraw/zinc/33/01/39/336330139.db2.gz RACBDUHIYYZSBB-UHFFFAOYSA-N 1 2 322.437 4.225 10 30 DIEELO CC[C@@H](C#N)Oc1cccc(CNc2cc(C)[nH+]c(C(C)C)n2)c1 ZINC000301249545 336296698 /nfs/dbraw/zinc/29/66/98/336296698.db2.gz CQZSTGDRFKCSQI-INIZCTEOSA-N 1 2 324.428 4.202 10 30 DIEELO N#Cc1cc(F)ccc1NCc1cc[nH+]c(N2CCCCCC2)c1 ZINC000301407400 336304792 /nfs/dbraw/zinc/30/47/92/336304792.db2.gz VTCUQNVCJKPLEC-UHFFFAOYSA-N 1 2 324.403 4.085 10 30 DIEELO Cc1cc(N[C@@H](c2ccccc2)c2ccccn2)c(C#N)c(C)[nH+]1 ZINC000301751444 336327630 /nfs/dbraw/zinc/32/76/30/336327630.db2.gz AYGNCIMNLKGVTH-FQEVSTJZSA-N 1 2 314.392 4.167 10 30 DIEELO Clc1ccc(C#CC[N@@H+]2CCCC[C@@H]2c2nccs2)cc1 ZINC000177089534 337154145 /nfs/dbraw/zinc/15/41/45/337154145.db2.gz YQXZFFZGMIQSOK-MRXNPFEDSA-N 1 2 316.857 4.375 10 30 DIEELO Clc1ccc(C#CC[N@H+]2CCCC[C@@H]2c2nccs2)cc1 ZINC000177089534 337154146 /nfs/dbraw/zinc/15/41/46/337154146.db2.gz YQXZFFZGMIQSOK-MRXNPFEDSA-N 1 2 316.857 4.375 10 30 DIEELO C[C@H]([NH2+]Cc1ccccc1C#N)c1ccccc1Br ZINC000131060737 341057378 /nfs/dbraw/zinc/05/73/78/341057378.db2.gz FRXGIWMIBGLLIX-LBPRGKRZSA-N 1 2 315.214 4.172 10 30 DIEELO Cc1cc(NCc2ccc(COC(C)C)cc2)c(C#N)c(C)[nH+]1 ZINC000301774394 336328923 /nfs/dbraw/zinc/32/89/23/336328923.db2.gz KRUCKVRAPWVDQF-UHFFFAOYSA-N 1 2 309.413 4.107 10 30 DIEELO Cc1nc([C@@H]2CCC[N@@H+]2CC#Cc2ccc(Cl)cc2)cs1 ZINC000189749121 337281432 /nfs/dbraw/zinc/28/14/32/337281432.db2.gz ZBTKZFSHOAAWDH-KRWDZBQOSA-N 1 2 316.857 4.294 10 30 DIEELO Cc1nc([C@@H]2CCC[N@H+]2CC#Cc2ccc(Cl)cc2)cs1 ZINC000189749121 337281433 /nfs/dbraw/zinc/28/14/33/337281433.db2.gz ZBTKZFSHOAAWDH-KRWDZBQOSA-N 1 2 316.857 4.294 10 30 DIEELO C[N@H+](Cc1csc(Br)c1)[C@H]1CCCC[C@@H]1C#N ZINC000042362209 183258788 /nfs/dbraw/zinc/25/87/88/183258788.db2.gz REJWZNNLQZJYKQ-NEPJUHHUSA-N 1 2 313.264 4.025 10 30 DIEELO C[N@@H+](Cc1csc(Br)c1)[C@H]1CCCC[C@@H]1C#N ZINC000042362209 183258790 /nfs/dbraw/zinc/25/87/90/183258790.db2.gz REJWZNNLQZJYKQ-NEPJUHHUSA-N 1 2 313.264 4.025 10 30 DIEELO CC(=[NH+]Nc1ccnc2cc(Cl)ccc21)c1cccc(N)c1 ZINC000038376668 331566688 /nfs/dbraw/zinc/56/66/88/331566688.db2.gz HFILJPPZPTYTJP-NHDPSOOVSA-N 1 2 310.788 4.307 10 30 DIEELO O=C(Nc1cccc(Oc2cc[nH+]cc2)c1)N1CC[C@@H]2CCC[C@H]21 ZINC000330264529 336131439 /nfs/dbraw/zinc/13/14/39/336131439.db2.gz YBBBXXIIOUZHLL-KBXCAEBGSA-N 1 2 323.396 4.294 10 30 DIEELO CC[C@H](C#N)Oc1cccc(CNc2cc(C)[nH+]c(C(C)C)n2)c1 ZINC000301249546 336296689 /nfs/dbraw/zinc/29/66/89/336296689.db2.gz CQZSTGDRFKCSQI-MRXNPFEDSA-N 1 2 324.428 4.202 10 30 DIEELO Cc1cc(Nc2ccc(OC(F)F)c(F)c2)c(C#N)c(C)[nH+]1 ZINC000301782249 336329499 /nfs/dbraw/zinc/32/94/99/336329499.db2.gz NLAXXGVJNRVCEQ-UHFFFAOYSA-N 1 2 307.275 4.054 10 30 DIEELO CCn1cc[nH+]c1CSc1ccc(C#N)c(C(F)(F)F)c1 ZINC000181055235 337179633 /nfs/dbraw/zinc/17/96/33/337179633.db2.gz UQRUQEQVPKWLQM-UHFFFAOYSA-N 1 2 311.332 4.086 10 30 DIEELO