smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(COc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1OC ZINC000040917608 206193333 /nfs/dbraw/zinc/19/33/33/206193333.db2.gz ZMHZTWVVIRYIQX-DEOSSOPVSA-N 0 3 393.483 3.091 1 30 GGEFHN C=CCN1c2cc(C(=O)NCCN(C)Cc3ccccc3)ccc2SCC1=O ZINC000003040920 518874000 /nfs/dbraw/zinc/87/40/00/518874000.db2.gz RIYHAQWHBWKIKS-UHFFFAOYSA-N 0 3 395.528 3.173 1 30 GGEFHN C=CCOC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000013863360 206247619 /nfs/dbraw/zinc/24/76/19/206247619.db2.gz IQOYMDLVBQKZTR-REWPJTCUSA-N 0 3 394.515 3.035 1 30 GGEFHN CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc([C@H]3CNCCN3)cc2)c1 ZINC000027200427 207323558 /nfs/dbraw/zinc/32/35/58/207323558.db2.gz FIFIFHHKQXWADB-XZOQPEGZSA-N 0 3 390.531 3.357 1 30 GGEFHN CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)COc1ccc([O-])cc1C#N ZINC000028132036 207335110 /nfs/dbraw/zinc/33/51/10/207335110.db2.gz AMMJVFKSVGGOPS-GOSISDBHSA-N 0 3 379.460 3.096 1 30 GGEFHN N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2 ZINC000014962109 210133807 /nfs/dbraw/zinc/13/38/07/210133807.db2.gz FJIMRIOSHHZOSF-UHFFFAOYSA-N 0 3 376.504 3.423 1 30 GGEFHN C=CCc1cc(CCCCC(=O)OC)ccc1C#C[C@]1(O)CN2CCC1CC2 ZINC000003809407 209138510 /nfs/dbraw/zinc/13/85/10/209138510.db2.gz AUKBHEHVTGSWSW-DEOSSOPVSA-N 0 3 381.516 3.109 1 30 GGEFHN CC[C@H]1CCCCN1[C@@H](O)Cn1c2ccccc2n2c1c(C#N)c(C)cc2=O ZINC000066258511 211002390 /nfs/dbraw/zinc/00/23/90/211002390.db2.gz UZQJCHVBBRMKLW-KKSFZXQISA-N 0 3 378.476 3.017 1 30 GGEFHN O=C(Nc1ccccc1N1CCNCC1)c1csc(C#Cc2ccccc2)n1 ZINC000084705443 212149440 /nfs/dbraw/zinc/14/94/40/212149440.db2.gz LBGDSTFVJVZORQ-UHFFFAOYSA-N 0 3 388.496 3.205 1 30 GGEFHN C#CCOc1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12 ZINC000027863429 212108075 /nfs/dbraw/zinc/10/80/75/212108075.db2.gz JBCDEDMCUOZYQA-UHFFFAOYSA-N 0 3 398.466 3.240 1 30 GGEFHN CO[C@@]1(C#CC(O)(Cc2ccccc2)Cc2ccccc2)CN2CCC1CC2 ZINC000028566023 212109943 /nfs/dbraw/zinc/10/99/43/212109943.db2.gz JGAVKZMDPWRTHU-VWLOTQADSA-N 0 3 375.512 3.317 1 30 GGEFHN C=CCc1cc(CCCCCC(=O)OC)ccc1C#C[C@@]1(O)CN2CCC1CC2 ZINC000001540168 212101611 /nfs/dbraw/zinc/10/16/11/212101611.db2.gz XRZORRQLEUYYNV-RUZDIDTESA-N 0 3 395.543 3.499 1 30 GGEFHN C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)nc3)ccc2C1=O ZINC000059114242 222055496 /nfs/dbraw/zinc/05/54/96/222055496.db2.gz HUHFBMZFDZXFIC-MRXNPFEDSA-N 0 3 376.460 3.228 1 30 GGEFHN C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)cn3)ccc2C1=O ZINC000059114038 222056042 /nfs/dbraw/zinc/05/60/42/222056042.db2.gz VCQCSXTXOSODCY-MRXNPFEDSA-N 0 3 376.460 3.228 1 30 GGEFHN Cn1c2c(ccc(Cl)c2Cl)c2c1C(=O)NC1(CCN(C)CC1)[C@H]2C#N ZINC000065662086 222134552 /nfs/dbraw/zinc/13/45/52/222134552.db2.gz XGUIMGJMQKZRGM-NSHDSACASA-N 0 3 377.275 3.300 1 30 GGEFHN O=C(/C=C/c1ccc2c(c1)[C@H](O)CC1(CCN(Cc3ccccc3)CC1)O2)NO ZINC000073224750 222268495 /nfs/dbraw/zinc/26/84/95/222268495.db2.gz HVBDDBUKWJWNSG-FHVRUZERSA-N 0 3 394.471 3.056 1 30 GGEFHN CC(=O)Nc1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073224906 209111125 /nfs/dbraw/zinc/11/11/25/209111125.db2.gz ROSHPMUADVBKAX-QHCPKHFHSA-N 0 3 376.456 3.246 1 30 GGEFHN CCOC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073224439 209110136 /nfs/dbraw/zinc/11/01/36/209110136.db2.gz QOKVSISTOJSNTA-DEOSSOPVSA-N 0 3 391.467 3.464 1 30 GGEFHN C[C@H]1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1 ZINC000103170757 206229227 /nfs/dbraw/zinc/22/92/27/206229227.db2.gz SICDEVVHDDYYDI-FQEVSTJZSA-N 0 3 386.499 3.436 1 30 GGEFHN CS(=O)(=O)Nc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1 ZINC000013798604 206246431 /nfs/dbraw/zinc/24/64/31/206246431.db2.gz XUIIEFRDBMIDAY-UHFFFAOYSA-N 0 3 382.529 3.364 1 30 GGEFHN COC(=O)NC1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F ZINC000006482588 206230905 /nfs/dbraw/zinc/23/09/05/206230905.db2.gz WMGCMFXSGCPPGX-XJKSGUPXSA-N 0 3 386.757 3.230 1 30 GGEFHN C=CCc1cc(CCC(=O)N(CC)CC)ccc1C#C[C@@]1(O)CN2CCC1CC2 ZINC000027707039 206253245 /nfs/dbraw/zinc/25/32/45/206253245.db2.gz FDTPDCGRDPYHTO-RUZDIDTESA-N 0 3 394.559 3.024 1 30 GGEFHN CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc([C@@H]3CNCCN3)cc2)c1 ZINC000027200409 207324466 /nfs/dbraw/zinc/32/44/66/207324466.db2.gz FIFIFHHKQXWADB-PKTZIBPZSA-N 0 3 390.531 3.357 1 30 GGEFHN CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@H](O)COc1ccc([O-])cc1C#N ZINC000028132042 207335391 /nfs/dbraw/zinc/33/53/91/207335391.db2.gz AMMJVFKSVGGOPS-SFHVURJKSA-N 0 3 379.460 3.096 1 30 GGEFHN N=C(N)NN=Cc1cc(Br)ccc1OCc1ccc(F)cc1F ZINC000028888687 207351260 /nfs/dbraw/zinc/35/12/60/207351260.db2.gz WFXPFRXCICBYRJ-QPSGOUHRSA-N 0 3 383.196 3.123 1 30 GGEFHN COc1ccccc1-c1ccc(-c2cccc(Cl)c2)n1CC(=O)[N-]C(N)=[NH2+] ZINC000029039664 207353371 /nfs/dbraw/zinc/35/33/71/207353371.db2.gz DKBVPKLONQMVJC-UHFFFAOYSA-N 0 3 382.851 3.284 1 30 GGEFHN N#Cc1cccc(-c2ccc(-c3cccc(Cl)c3)n2CC(=O)[N-]C(N)=[NH2+])c1 ZINC000029039780 207353552 /nfs/dbraw/zinc/35/35/52/207353552.db2.gz XEIDEBNNXWNZFJ-UHFFFAOYSA-N 0 3 377.835 3.147 1 30 GGEFHN COc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)[N-]C(N)=[NH2+])cc1 ZINC000029039988 207353912 /nfs/dbraw/zinc/35/39/12/207353912.db2.gz HHZRPYSHAAZGLV-UHFFFAOYSA-N 0 3 382.851 3.284 1 30 GGEFHN COc1ccc(COc2ccc(C#C[C@@]3(O)CN4CCC3CC4)cc2)cc1OC ZINC000040917610 209092618 /nfs/dbraw/zinc/09/26/18/209092618.db2.gz ZMHZTWVVIRYIQX-XMMPIXPASA-N 0 3 393.483 3.091 1 30 GGEFHN CN1CCC(Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)CC1 ZINC000013643223 210074311 /nfs/dbraw/zinc/07/43/11/210074311.db2.gz WTQRLVNDANHFDI-UHFFFAOYSA-N 0 3 386.843 3.119 1 30 GGEFHN C[S@@](=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073224907 212059368 /nfs/dbraw/zinc/05/93/68/212059368.db2.gz BWRWARXRSYCARL-CUNXSJBXSA-N 0 3 381.497 3.025 1 30 GGEFHN C[S@](=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073224908 212058481 /nfs/dbraw/zinc/05/84/81/212058481.db2.gz BWRWARXRSYCARL-WXVAWEFUSA-N 0 3 381.497 3.025 1 30 GGEFHN C=CCN1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000019366531 209173435 /nfs/dbraw/zinc/17/34/35/209173435.db2.gz MOPAGBUTUMYKRR-IEGUWTFLSA-N 0 3 393.531 3.464 1 30 GGEFHN C=CCc1cc(CCCCC(=O)OC)ccc1C#C[C@@]1(O)CN2CCC1CC2 ZINC000001540164 209167865 /nfs/dbraw/zinc/16/78/65/209167865.db2.gz AUKBHEHVTGSWSW-XMMPIXPASA-N 0 3 381.516 3.109 1 30 GGEFHN CC(C)N1CC(=O)N=C1N=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1 ZINC000072118317 211069215 /nfs/dbraw/zinc/06/92/15/211069215.db2.gz GUTYBISBHZPEED-UHFFFAOYSA-N 0 3 382.295 3.273 1 30 GGEFHN N#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(N4CCNCC4)cc2C3)cc1 ZINC000082158226 136174337 /nfs/dbraw/zinc/17/43/37/136174337.db2.gz YWYHWXBABMENQU-UHFFFAOYSA-N 0 3 384.439 3.384 1 30 GGEFHN C=CCc1cc(CCC(=O)N(CC)CC)ccc1C#C[C@]1(O)CN2CCC1CC2 ZINC000027707044 212107997 /nfs/dbraw/zinc/10/79/97/212107997.db2.gz FDTPDCGRDPYHTO-VWLOTQADSA-N 0 3 394.559 3.024 1 30 GGEFHN NS(=O)(=O)c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 ZINC000013798571 212098125 /nfs/dbraw/zinc/09/81/25/212098125.db2.gz VIOYTEZUBLWNPQ-UHFFFAOYSA-N 0 3 382.529 3.030 1 30 GGEFHN C[C@@H]1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1 ZINC000103170756 212081778 /nfs/dbraw/zinc/08/17/78/212081778.db2.gz SICDEVVHDDYYDI-HXUWFJFHSA-N 0 3 386.499 3.436 1 30 GGEFHN CCCCCCCCc1nc(-c2ccc(NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1 ZINC000058519913 222054234 /nfs/dbraw/zinc/05/42/34/222054234.db2.gz IOXAZBCGKFMDCA-HKUYNNGSSA-N 0 3 386.496 3.301 1 30 GGEFHN COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(=O)[nH]c2ccccc12 ZINC000064573968 222075525 /nfs/dbraw/zinc/07/55/25/222075525.db2.gz JDWSZTDCKCPHIR-YYDJUVGSSA-N 0 3 389.455 3.382 1 30 GGEFHN O=C(/C=C/c1ccc2c(c1)[C@@H](O)CC1(CCN(Cc3ccccc3)CC1)O2)NO ZINC000073224749 222268466 /nfs/dbraw/zinc/26/84/66/222268466.db2.gz HVBDDBUKWJWNSG-JCOOBLOPSA-N 0 3 394.471 3.056 1 30 GGEFHN