smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1sc2nc(SCCCC#N)n(-c3ccc(Cl)cc3)c(=O)c2c1C ZINC000005430347 209594398 /nfs/dbraw/zinc/59/43/98/209594398.db2.gz ZPJTXAOPCXDTQM-UHFFFAOYSA-N 0 0 389.933 5.113 20 30 GKEDRN C=CCn1c(SCc2nc3ccccc3s2)nc2sc(C)c(C)c2c1=O ZINC000005212647 212065716 /nfs/dbraw/zinc/06/57/16/212065716.db2.gz TZXSLMKEUABOII-UHFFFAOYSA-N 0 0 399.566 5.163 20 30 GKEDRN C[C@@H](C#N)Sc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1 ZINC000005583250 220884937 /nfs/dbraw/zinc/88/49/37/220884937.db2.gz LCVOZNZSTYNWKE-LBPRGKRZSA-N 0 0 395.534 5.180 20 30 GKEDRN C=CCn1c(S[C@H](C)c2nnc(-c3ccccc3)o2)nnc1-c1ccccc1 ZINC000007833174 221014515 /nfs/dbraw/zinc/01/45/15/221014515.db2.gz PUZUBYYKMPSYMS-OAHLLOKOSA-N 0 0 389.484 5.034 20 30 GKEDRN Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)c(C)c1 ZINC000018535764 221392602 /nfs/dbraw/zinc/39/26/02/221392602.db2.gz QKFWVRLGHCBIFD-ZDUSSCGKSA-N 0 0 393.434 5.017 20 30 GKEDRN N#C[C@H](C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2[nH]1 ZINC000046440923 526507559 /nfs/dbraw/zinc/50/75/59/526507559.db2.gz SRMMVVJDMFMSBU-GFCCVEGCSA-N 0 0 397.278 5.091 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cc(-c2ccc(F)cc2)nnc1Cl ZINC001165017912 721835959 /nfs/dbraw/zinc/83/59/59/721835959.db2.gz RQIBUOWOXZTNTM-UHFFFAOYSA-N 0 0 394.828 5.144 20 30 GKEDRN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1-c1nc2ccccc2s1 ZINC000014604050 210120619 /nfs/dbraw/zinc/12/06/19/210120619.db2.gz GRSWSJPQKVZBCT-HNNXBMFYSA-N 0 0 399.475 5.241 20 30 GKEDRN C[C@@H](Sc1ncccc1Cl)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000011251327 204343824 /nfs/dbraw/zinc/34/38/24/204343824.db2.gz RTESZCMQMWUBDY-LLVKDONJSA-N 0 0 391.949 5.056 20 30 GKEDRN COc1ccc(-c2nnc(S[C@H](C)C#N)n2-c2ccccc2C(C)C)cc1 ZINC000003484212 209117886 /nfs/dbraw/zinc/11/78/86/209117886.db2.gz FNISAYUNHBMPAD-OAHLLOKOSA-N 0 0 378.501 5.070 20 30 GKEDRN Cc1sc(NC(=O)c2ccc(C#N)cc2)nc1-c1ccc(Br)cc1 ZINC000006375915 206219048 /nfs/dbraw/zinc/21/90/48/206219048.db2.gz YONNXFGOEUGRSO-UHFFFAOYSA-N 0 0 398.285 5.005 20 30 GKEDRN C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)Nc1ccccc1SC ZINC000012046033 206245876 /nfs/dbraw/zinc/24/58/76/206245876.db2.gz YGNMQUYUMWSZMH-AWEZNQCLSA-N 0 0 383.542 5.064 20 30 GKEDRN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 ZINC000014576725 207024587 /nfs/dbraw/zinc/02/45/87/207024587.db2.gz DDTRNQRUFGDNSS-HNNXBMFYSA-N 0 0 399.475 5.241 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cccc2c(Cl)nc(Cl)nc21 ZINC001165018001 721835543 /nfs/dbraw/zinc/83/55/43/721835543.db2.gz PDNDELOSEAUCQW-UHFFFAOYSA-N 0 0 385.245 5.144 20 30 GKEDRN Cc1ccc(CN(C)C(F)(F)c2cc(-c3ccc(C#N)cc3)nnc2Cl)cc1 ZINC001165017307 721836610 /nfs/dbraw/zinc/83/66/10/721836610.db2.gz KDDBOOZLMHOGJC-UHFFFAOYSA-N 0 0 398.844 5.158 20 30 GKEDRN Cc1ccc(NC(=O)[C@@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)c(C)c1 ZINC000018535760 210219383 /nfs/dbraw/zinc/21/93/83/210219383.db2.gz QKFWVRLGHCBIFD-CYBMUJFWSA-N 0 0 393.434 5.017 20 30 GKEDRN C=CCn1c(S[C@@H](C)C(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1 ZINC000004563090 212079677 /nfs/dbraw/zinc/07/96/77/212079677.db2.gz WWZITDFDTZRXQX-AWEZNQCLSA-N 0 0 383.904 5.148 20 30 GKEDRN C=CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc(-c2ccccc2)cs1 ZINC000007724799 212072960 /nfs/dbraw/zinc/07/29/60/212072960.db2.gz SBVMFEORIPQJDU-UHFFFAOYSA-N 0 0 388.414 5.662 20 30 GKEDRN CCn1c2ccccc2c2cc(N[C@@H](C)C(=O)Nc3ccccc3C#N)ccc21 ZINC000007239128 209130079 /nfs/dbraw/zinc/13/00/79/209130079.db2.gz RZHCWCQVPSWJOV-INIZCTEOSA-N 0 0 382.467 5.125 20 30 GKEDRN C=CCn1c2ccccc2nc1SCC(=O)Nc1c(CC)cccc1CC ZINC000005619085 206217313 /nfs/dbraw/zinc/21/73/13/206217313.db2.gz QNMXBBJZYUAPQV-UHFFFAOYSA-N 0 0 379.529 5.078 20 30 GKEDRN C=CCN(C(=O)CSc1ccc(OC)cc1)c1nc(-c2ccccc2)cs1 ZINC000007294734 206230724 /nfs/dbraw/zinc/23/07/24/206230724.db2.gz NAOFBYURGONPBV-UHFFFAOYSA-N 0 0 396.537 5.130 20 30 GKEDRN Cc1cc(C(=O)Nc2ccc(Oc3ncccc3C#N)cc2C)c(C)n1C(C)C ZINC000057089874 210895206 /nfs/dbraw/zinc/89/52/06/210895206.db2.gz CNHXTHJMGSCFJP-UHFFFAOYSA-N 0 0 388.471 5.306 20 30 GKEDRN Cc1cc(Cl)ccc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000014738885 207028110 /nfs/dbraw/zinc/02/81/10/207028110.db2.gz GFOOOJPZXYVVLP-UHFFFAOYSA-N 0 0 376.843 5.205 20 30 GKEDRN C[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1 ZINC000004800638 220765600 /nfs/dbraw/zinc/76/56/00/220765600.db2.gz DBBWOFAOBZNQDP-LBPRGKRZSA-N 0 0 389.311 5.304 20 30 GKEDRN N#Cc1c(NC(=O)CSCc2ccc(Cl)cc2)sc2c1CCCC2 ZINC000007483431 220999137 /nfs/dbraw/zinc/99/91/37/220999137.db2.gz JYRSDPMJKKIQNN-UHFFFAOYSA-N 0 0 376.934 5.024 20 30 GKEDRN Cc1cc(Cl)ccc1NC(=O)c1ccccc1Sc1ccccc1C#N ZINC000014493122 221311318 /nfs/dbraw/zinc/31/13/18/221311318.db2.gz UAECPTWDOVBRRK-UHFFFAOYSA-N 0 0 378.884 5.924 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cc(-c2cccc(F)c2)nnc1Cl ZINC001165017958 721836031 /nfs/dbraw/zinc/83/60/31/721836031.db2.gz SZEKTADZHVODSK-UHFFFAOYSA-N 0 0 394.828 5.144 20 30 GKEDRN C[C@H](C#N)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 ZINC000004287584 212102696 /nfs/dbraw/zinc/10/26/96/212102696.db2.gz PHXJCJNSDLMKPD-MRXNPFEDSA-N 0 0 376.529 5.295 20 30 GKEDRN N#Cc1c(NC(=O)CSc2cc(Cl)ccc2Cl)sc2c1CCC2 ZINC000007253986 204237503 /nfs/dbraw/zinc/23/75/03/204237503.db2.gz ODKINTIHPUQDAK-UHFFFAOYSA-N 0 0 383.325 5.146 20 30 GKEDRN C=CCc1ccc(OCC(=O)Nc2c(CC)ccc(Cl)c2CC)c(OC)c1 ZINC000014663903 209166190 /nfs/dbraw/zinc/16/61/90/209166190.db2.gz IPGZEDKHNALXNY-UHFFFAOYSA-N 0 0 387.907 5.219 20 30 GKEDRN Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1 ZINC000005642614 209124657 /nfs/dbraw/zinc/12/46/57/209124657.db2.gz ZEZZGXAKDVSZQY-QGZVFWFLSA-N 0 0 387.508 5.356 20 30 GKEDRN C=CCn1c(S[C@H](C)C(=O)CC)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000071958169 206208554 /nfs/dbraw/zinc/20/85/54/206208554.db2.gz ABLOWMAHKORDNA-CQSZACIVSA-N 0 0 398.553 5.079 20 30 GKEDRN CC(C)CCn1c(COc2ccccc2)nnc1SCc1ccccc1C#N ZINC000007022231 206221920 /nfs/dbraw/zinc/22/19/20/206221920.db2.gz JXFVLJXNMYNXLS-UHFFFAOYSA-N 0 0 392.528 5.067 20 30 GKEDRN C=CCN(C(=O)c1cc(F)c(F)c(F)c1F)c1nc(-c2ccccc2)cs1 ZINC000014723835 206247284 /nfs/dbraw/zinc/24/72/84/206247284.db2.gz HGSBEWMIKZMFLK-UHFFFAOYSA-N 0 0 392.377 5.199 20 30 GKEDRN Cc1nc(-c2cccc(Cl)c2)sc1C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000008331497 221037800 /nfs/dbraw/zinc/03/78/00/221037800.db2.gz OAQLVFFVDGGSPG-UHFFFAOYSA-N 0 0 388.279 5.549 20 30 GKEDRN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc2ccccc21 ZINC000011246804 221113593 /nfs/dbraw/zinc/11/35/93/221113593.db2.gz GYFNLFCGKLTAGA-UHFFFAOYSA-N 0 0 378.431 5.596 20 30 GKEDRN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 ZINC000014576724 221312187 /nfs/dbraw/zinc/31/21/87/221312187.db2.gz DDTRNQRUFGDNSS-OAHLLOKOSA-N 0 0 399.475 5.241 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1ccc2nc(Cl)c(Cl)nc2c1 ZINC001165017996 721835460 /nfs/dbraw/zinc/83/54/60/721835460.db2.gz PBGOQHJXOQTRPZ-UHFFFAOYSA-N 0 0 385.245 5.144 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1ccc2nc(Cl)nc(Cl)c2c1 ZINC001165019014 721835478 /nfs/dbraw/zinc/83/54/78/721835478.db2.gz VLHAIIOEJVZCJD-UHFFFAOYSA-N 0 0 385.245 5.144 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1ccc2c(Cl)nc(Cl)nc2c1 ZINC001165019465 721835494 /nfs/dbraw/zinc/83/54/94/721835494.db2.gz YTYQFMQPXWJDBT-UHFFFAOYSA-N 0 0 385.245 5.144 20 30 GKEDRN Cc1cccc(-c2cc(C(F)(F)N(CCC#N)C3CCCC3)c(Cl)nn2)c1 ZINC001165018298 721836100 /nfs/dbraw/zinc/83/61/00/721836100.db2.gz WNEHZIWCJRIVME-UHFFFAOYSA-N 0 0 390.865 5.313 20 30 GKEDRN CCN(CCC#N)C(F)(F)c1ccccc1-c1nc(Cl)c2ccccc2n1 ZINC001165049249 721987867 /nfs/dbraw/zinc/98/78/67/721987867.db2.gz UEELSYQQYNANFK-UHFFFAOYSA-N 0 0 386.833 5.235 20 30 GKEDRN CC(=O)N(c1nc(CSc2nc(C)cc(C)c2C#N)cs1)c1ccccc1 ZINC000005641376 212068350 /nfs/dbraw/zinc/06/83/50/212068350.db2.gz YYMBWOXGRVQFBB-UHFFFAOYSA-N 0 0 394.525 5.004 20 30 GKEDRN C[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000005360757 212066917 /nfs/dbraw/zinc/06/69/17/212066917.db2.gz HDSKWXNCGWEXNG-NSHDSACASA-N 0 0 375.284 5.245 20 30 GKEDRN CCn1c2ccccc2c2cc(N[C@H](C)C(=O)Nc3ccccc3C#N)ccc21 ZINC000007239129 209130165 /nfs/dbraw/zinc/13/01/65/209130165.db2.gz RZHCWCQVPSWJOV-MRXNPFEDSA-N 0 0 382.467 5.125 20 30 GKEDRN C=CCn1c(S[C@@H](C)C(=O)CC)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000071958170 206208596 /nfs/dbraw/zinc/20/85/96/206208596.db2.gz ABLOWMAHKORDNA-AWEZNQCLSA-N 0 0 398.553 5.079 20 30 GKEDRN C=CCn1c(S[C@@H](C)C(=O)c2ccc(C)c(C)c2)nnc1-c1ccoc1C ZINC000021925498 206251792 /nfs/dbraw/zinc/25/17/92/206251792.db2.gz LQKJPXOUHCFLDN-INIZCTEOSA-N 0 0 381.501 5.013 20 30 GKEDRN CCCN(C(=O)Nc1cccc(C#N)c1)[C@@H](C)c1ccccc1Br ZINC000071972767 211066019 /nfs/dbraw/zinc/06/60/19/211066019.db2.gz XHQYYXZLUVJMBJ-AWEZNQCLSA-N 0 0 386.293 5.326 20 30 GKEDRN COc1ccc(Cl)cc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000011246829 206823159 /nfs/dbraw/zinc/82/31/59/206823159.db2.gz RYIITRJILSJIJI-UHFFFAOYSA-N 0 0 392.842 5.105 20 30 GKEDRN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000019163493 207106057 /nfs/dbraw/zinc/10/60/57/207106057.db2.gz DLLJCHUPLQFDGU-UHFFFAOYSA-N 0 0 396.218 5.024 20 30 GKEDRN C=CCn1c(S[C@@H](C)c2nnc(-c3ccccc3)o2)nnc1-c1ccccc1 ZINC000007833170 221015106 /nfs/dbraw/zinc/01/51/06/221015106.db2.gz PUZUBYYKMPSYMS-HNNXBMFYSA-N 0 0 389.484 5.034 20 30 GKEDRN N#Cc1cccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)c1 ZINC000026366276 221639888 /nfs/dbraw/zinc/63/98/88/221639888.db2.gz MRYMANHNEVALAF-UHFFFAOYSA-N 0 0 388.279 5.165 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1ccc(-c2cc(Cl)ncn2)cc1 ZINC001165019198 721835528 /nfs/dbraw/zinc/83/55/28/721835528.db2.gz XHJOZAXEMGIALG-UHFFFAOYSA-N 0 0 376.838 5.005 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cc(-c2ccccc2)nnc1Cl ZINC001165018411 721835855 /nfs/dbraw/zinc/83/58/55/721835855.db2.gz ZHUGEPPGZGKJOH-UHFFFAOYSA-N 0 0 376.838 5.005 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cc(-c2ccccc2F)nnc1Cl ZINC001165017857 721835956 /nfs/dbraw/zinc/83/59/56/721835956.db2.gz QVSXJYZRXCIVAI-UHFFFAOYSA-N 0 0 394.828 5.144 20 30 GKEDRN CCN(CCC#N)C(F)(F)c1cc(-c2ccc(C(C)C)cc2)nnc1Cl ZINC001165047480 721987963 /nfs/dbraw/zinc/98/79/63/721987963.db2.gz ALIANSQLRVFQBA-UHFFFAOYSA-N 0 0 378.854 5.205 20 30 GKEDRN C=CCn1c2ccccc2nc1SCc1nnc(-c2ccccc2Cl)o1 ZINC000012046124 212096643 /nfs/dbraw/zinc/09/66/43/212096643.db2.gz JJQFBVKPDWDOKI-UHFFFAOYSA-N 0 0 382.876 5.218 20 30 GKEDRN C=CCNc1nnc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)s1 ZINC000011393729 209161343 /nfs/dbraw/zinc/16/13/43/209161343.db2.gz IBGSIWBLEIKRQB-UHFFFAOYSA-N 0 0 390.578 5.114 20 30 GKEDRN C[C@H](C#N)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000005360759 206216475 /nfs/dbraw/zinc/21/64/75/206216475.db2.gz HDSKWXNCGWEXNG-LLVKDONJSA-N 0 0 375.284 5.245 20 30 GKEDRN N#CCCCSc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(Cl)cc1 ZINC000006093882 206218645 /nfs/dbraw/zinc/21/86/45/206218645.db2.gz LRLIVHRUWIAJPR-UHFFFAOYSA-N 0 0 390.295 5.088 20 30 GKEDRN N#Cc1ccc(CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1 ZINC000006532292 206218836 /nfs/dbraw/zinc/21/88/36/206218836.db2.gz KCKBNSHQUMHXIE-UHFFFAOYSA-N 0 0 375.497 5.066 20 30 GKEDRN N#Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(F)cc3Cl)cc2)cc1 ZINC000006409264 206650738 /nfs/dbraw/zinc/65/07/38/206650738.db2.gz FOWDKVHLNMKQOR-UHFFFAOYSA-N 0 0 380.806 5.035 20 30 GKEDRN N#CCCSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000005360778 220861492 /nfs/dbraw/zinc/86/14/92/220861492.db2.gz MBELEUFQQYSEBG-UHFFFAOYSA-N 0 0 375.284 5.247 20 30 GKEDRN N#Cc1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CCCC2 ZINC000005943796 570736632 /nfs/dbraw/zinc/73/66/32/570736632.db2.gz YVYBTQVEDKTSKE-UHFFFAOYSA-N 0 0 395.709 5.167 20 30 GKEDRN CN(Cc1ccc(C#N)cc1)C(F)(F)c1cc(Cl)c(Cl)nc1Cl ZINC001165017279 721837088 /nfs/dbraw/zinc/83/70/88/721837088.db2.gz JTWAYKVOOQTRHU-UHFFFAOYSA-N 0 0 376.621 5.095 20 30 GKEDRN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2ccccc2Cl)c1C#N ZINC000018709016 210219494 /nfs/dbraw/zinc/21/94/94/210219494.db2.gz BFWVXCBJLWCANI-UHFFFAOYSA-N 0 0 399.903 5.002 20 30 GKEDRN C=CCn1c(S[C@H](C)C(=O)c2ccc(C)c(C)c2)nnc1-c1ccoc1C ZINC000021925491 212106522 /nfs/dbraw/zinc/10/65/22/212106522.db2.gz LQKJPXOUHCFLDN-MRXNPFEDSA-N 0 0 381.501 5.013 20 30 GKEDRN Cc1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c(Cl)c1 ZINC000006409274 212070055 /nfs/dbraw/zinc/07/00/55/212070055.db2.gz NDGDCNAXSGLHIQ-UHFFFAOYSA-N 0 0 376.843 5.205 20 30 GKEDRN COc1ccc(-c2nnc(S[C@@H](C)C#N)n2-c2ccccc2C(C)C)cc1 ZINC000003484210 212062786 /nfs/dbraw/zinc/06/27/86/212062786.db2.gz FNISAYUNHBMPAD-HNNXBMFYSA-N 0 0 378.501 5.070 20 30 GKEDRN Cc1cc(-c2cc(C(=O)Nc3ccc(C#N)cc3)c3cnn(C(C)C)c3n2)c(C)o1 ZINC000011367289 204345614 /nfs/dbraw/zinc/34/56/14/204345614.db2.gz WIVAVWMBJWDLQX-UHFFFAOYSA-N 0 0 399.454 5.013 20 30 GKEDRN Cc1ccccc1-c1cc(C(=O)Nc2cccc(C#N)c2)c2cnn(C(C)C)c2n1 ZINC000012228731 204385378 /nfs/dbraw/zinc/38/53/78/204385378.db2.gz VLAKORWVTVOERL-UHFFFAOYSA-N 0 0 395.466 5.112 20 30 GKEDRN N#Cc1cccc(CSc2nc3ccccc3c(=O)n2C2CCCCC2)c1 ZINC000006532228 209128036 /nfs/dbraw/zinc/12/80/36/209128036.db2.gz CZFOLJGCIHYUFU-UHFFFAOYSA-N 0 0 375.497 5.066 20 30 GKEDRN C=CCn1c(SCc2coc(-c3cccs3)n2)nnc1-c1ccccc1 ZINC000004285523 209121119 /nfs/dbraw/zinc/12/11/19/209121119.db2.gz GUZISVDJKLYPBF-UHFFFAOYSA-N 0 0 380.498 5.140 20 30 GKEDRN N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1C1CCCCC1 ZINC000007329845 206223370 /nfs/dbraw/zinc/22/33/70/206223370.db2.gz MGWFBROWQBRYLJ-UHFFFAOYSA-N 0 0 375.497 5.066 20 30 GKEDRN N#CCSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 ZINC000004246846 206214387 /nfs/dbraw/zinc/21/43/87/206214387.db2.gz LNHRYAWFYLSTBJ-UHFFFAOYSA-N 0 0 394.809 5.222 20 30 GKEDRN C=CCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1-c1ccco1 ZINC000026118381 206253278 /nfs/dbraw/zinc/25/32/78/206253278.db2.gz QPLGNFPYGAMEQV-UHFFFAOYSA-N 0 0 398.875 5.325 20 30 GKEDRN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1-c1nc2ccccc2s1 ZINC000014604049 207024829 /nfs/dbraw/zinc/02/48/29/207024829.db2.gz GRSWSJPQKVZBCT-OAHLLOKOSA-N 0 0 399.475 5.241 20 30 GKEDRN C[C@H](C#N)Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1 ZINC000004800640 220766722 /nfs/dbraw/zinc/76/67/22/220766722.db2.gz DBBWOFAOBZNQDP-GFCCVEGCSA-N 0 0 389.311 5.304 20 30 GKEDRN Cc1cc(C(F)(F)F)c(C#N)c(SCc2nc3cc(Cl)ccc3n2C)n1 ZINC000071960922 222200768 /nfs/dbraw/zinc/20/07/68/222200768.db2.gz RJBQVAJKHMNBAG-UHFFFAOYSA-N 0 0 396.825 5.113 20 30 GKEDRN N#C[C@@H](C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2[nH]1 ZINC000046440921 526492747 /nfs/dbraw/zinc/49/27/47/526492747.db2.gz SRMMVVJDMFMSBU-LBPRGKRZSA-N 0 0 397.278 5.091 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1nc(Cl)c2cc(Cl)ccc2n1 ZINC001165016129 721835513 /nfs/dbraw/zinc/83/55/13/721835513.db2.gz CLYZFMRMUQNRBV-UHFFFAOYSA-N 0 0 385.245 5.144 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cccc(-c2ccc(Cl)nn2)c1 ZINC001165017555 721835832 /nfs/dbraw/zinc/83/58/32/721835832.db2.gz OFJMPARNPNUYIX-UHFFFAOYSA-N 0 0 376.838 5.005 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cc(-c2cccs2)nnc1Cl ZINC001165018228 721835836 /nfs/dbraw/zinc/83/58/36/721835836.db2.gz UOXUSPMDIGLICW-UHFFFAOYSA-N 0 0 382.867 5.066 20 30 GKEDRN Cc1ccc(-c2cc(C(F)(F)N(C)Cc3ccc(C#N)cc3)c(Cl)nn2)cc1 ZINC001165016610 721837483 /nfs/dbraw/zinc/83/74/83/721837483.db2.gz DKMWYHQQJAKSKN-UHFFFAOYSA-N 0 0 398.844 5.158 20 30 GKEDRN Cc1ccc(Cl)cc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000014738862 210125364 /nfs/dbraw/zinc/12/53/64/210125364.db2.gz QJRKYNCTMDRDDH-UHFFFAOYSA-N 0 0 376.843 5.205 20 30 GKEDRN C=CCn1c(=O)c2ccccc2nc1SCc1cc2ccccc2nc1Cl ZINC000008542079 212096013 /nfs/dbraw/zinc/09/60/13/212096013.db2.gz GOBSKFVNIMVTPJ-UHFFFAOYSA-N 0 0 393.899 5.076 20 30 GKEDRN CCn1c(S[C@H](C)C#N)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000009840756 221092524 /nfs/dbraw/zinc/09/25/24/221092524.db2.gz RZPADKUUQHYWSK-OAHLLOKOSA-N 0 0 385.496 5.184 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cc(Cl)nc(-c2ccccc2)n1 ZINC001165016685 721835655 /nfs/dbraw/zinc/83/56/55/721835655.db2.gz GUNBSJBDYAETGT-UHFFFAOYSA-N 0 0 376.838 5.005 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1ccc(-c2ccc(Cl)nn2)cc1 ZINC001165017420 721835676 /nfs/dbraw/zinc/83/56/76/721835676.db2.gz LPBGBLABOVKPHD-UHFFFAOYSA-N 0 0 376.838 5.005 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cnc(Cl)c(-c2ccncc2)c1 ZINC001165018406 721835951 /nfs/dbraw/zinc/83/59/51/721835951.db2.gz ZCFWSMUTRKSYGF-UHFFFAOYSA-N 0 0 376.838 5.005 20 30 GKEDRN N#CCCN(C1CCCC1)C(F)(F)c1cnc(Cl)c(-c2cccs2)c1 ZINC001165016548 721835985 /nfs/dbraw/zinc/83/59/85/721835985.db2.gz CGGPOAAGLPFFMY-UHFFFAOYSA-N 0 0 381.879 5.671 20 30 GKEDRN Cc1ccc(CN(C)C(F)(F)c2cc(-c3cccc(C#N)c3)nnc2Cl)cc1 ZINC001165017854 721836498 /nfs/dbraw/zinc/83/64/98/721836498.db2.gz QUUSPLQPJGIOAM-UHFFFAOYSA-N 0 0 398.844 5.158 20 30 GKEDRN Cc1cccc(-c2cc(C(F)(F)N(C)Cc3ccc(C#N)cc3)c(Cl)nn2)c1 ZINC001165016175 721837469 /nfs/dbraw/zinc/83/74/69/721837469.db2.gz ABIISVAMPMMLNT-UHFFFAOYSA-N 0 0 398.844 5.158 20 30 GKEDRN