smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(CNCc2ccccn2)cc1OC ZINC000006703390 519036034 /nfs/dbraw/zinc/03/60/34/519036034.db2.gz VJWHCLCUSLGCFS-UHFFFAOYSA-N 0 1 284.359 2.945 50 30 CFEAMN COC[C@@H](C)/N=C1/SCCN1Cc1ccccc1 ZINC000018180397 619370203 /nfs/dbraw/zinc/37/02/03/619370203.db2.gz ALBGQULQSITNEQ-XROPSADXSA-N 0 1 264.394 2.626 50 30 CFEAMN N#Cc1cc(CN[C@@H](CO)c2ccccc2)ccc1F ZINC000096006406 185062726 /nfs/dbraw/zinc/06/27/26/185062726.db2.gz HFURMTYSBMUGSD-INIZCTEOSA-N 0 1 270.307 2.521 50 30 CFEAMN Cc1csc(C(C#N)C(=O)c2ccc3cc[nH]c3n2)n1 ZINC000096013395 185066000 /nfs/dbraw/zinc/06/60/00/185066000.db2.gz ODNCZYGSDGLXOY-JTQLQIEISA-N 0 1 282.328 2.818 50 30 CFEAMN Cc1ccnc(NC[C@H]2CCN(C[C@H](C#N)CCC#N)C2)c1 ZINC000097203801 347707101 /nfs/dbraw/zinc/70/71/01/347707101.db2.gz YTGQHSYKEPFQBF-JKSUJKDBSA-N 0 1 297.406 2.567 50 30 CFEAMN C=CC[C@@]1(CO)CCCN(Cc2snnc2C(C)C)C1 ZINC000091755114 180246777 /nfs/dbraw/zinc/24/67/77/180246777.db2.gz AILRBGQPECNRHO-OAHLLOKOSA-N 0 1 295.452 2.812 50 30 CFEAMN N#Cc1c(=O)[nH]c(-c2cccnc2)nc1-c1ccccc1 ZINC000015986948 283081820 /nfs/dbraw/zinc/08/18/20/283081820.db2.gz JNDYQVCCDDLXNP-UHFFFAOYSA-N 0 1 274.283 2.783 50 30 CFEAMN CC1(C)CC(=O)C2=C(C1)NC(=O)C(C#N)[C@@H]2c1ccccc1 ZINC000000493822 371629717 /nfs/dbraw/zinc/62/97/17/371629717.db2.gz NGUXDLYFLLKSTH-DOMZBBRYSA-N 0 1 294.354 2.683 50 30 CFEAMN Ic1ccccc1NC1=NCCC1 ZINC000002638118 371742690 /nfs/dbraw/zinc/74/26/90/371742690.db2.gz WZPUULPUHYHTEI-UHFFFAOYSA-N 0 1 286.116 2.705 50 30 CFEAMN CC(C)c1ccc(C=NNc2ncnc3[nH]cnc32)cc1 ZINC000004106439 371834219 /nfs/dbraw/zinc/83/42/19/371834219.db2.gz OETDYZRFJRCUBE-IFRROFPPSA-N 0 1 280.335 2.922 50 30 CFEAMN C#Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1 ZINC000003997422 371827456 /nfs/dbraw/zinc/82/74/56/371827456.db2.gz RDHKLSKOWVHBLK-UHFFFAOYSA-N 0 1 275.304 2.608 50 30 CFEAMN O=[N+]([O-])c1ccccc1CN=Nc1ncnc2ccccc21 ZINC000004536745 371862866 /nfs/dbraw/zinc/86/28/66/371862866.db2.gz IMASNBBMKRMBLG-GIJQJNRQSA-N 0 1 293.286 2.984 50 30 CFEAMN C/C(=N\O)c1ccc(S(=O)(=O)C2CCCC2)cc1 ZINC000012480822 371966781 /nfs/dbraw/zinc/96/67/81/371966781.db2.gz IXGCXXNUEKKSIG-GXDHUFHOSA-N 0 1 267.350 2.601 50 30 CFEAMN O=C(COc1ccccc1)Nc1nc(-c2ccco2)n[nH]1 ZINC000012904136 371996443 /nfs/dbraw/zinc/99/64/43/371996443.db2.gz QCLSLGBDUDGKHO-UHFFFAOYSA-N 0 1 284.275 2.732 50 30 CFEAMN CCC=C[N+](=O)[C@H](C)C(=N[O-])c1ccc(F)cc1 ZINC000013098314 372015168 /nfs/dbraw/zinc/01/51/68/372015168.db2.gz OEIQCWWCUVZCJZ-BULXMMSBSA-N 0 1 250.273 2.550 50 30 CFEAMN COc1cc2c(cc1-c1nc3ccc(C#N)cc3[nH]1)OCO2 ZINC000055197745 373544919 /nfs/dbraw/zinc/54/49/19/373544919.db2.gz SPAZEUIDECZZCX-UHFFFAOYSA-N 0 1 293.282 2.839 50 30 CFEAMN C=CCn1cc(CN(C)CC[C@@H](O)c2ccccc2)c(C)n1 ZINC000055386803 373548872 /nfs/dbraw/zinc/54/88/72/373548872.db2.gz IDISSWRUKPPPMK-GOSISDBHSA-N 0 1 299.418 2.933 50 30 CFEAMN CCC#CCN1CC=C(c2cnn(-c3ccccn3)c2)CC1 ZINC000065369719 373859005 /nfs/dbraw/zinc/85/90/05/373859005.db2.gz MPMJTXARNJFZNX-UHFFFAOYSA-N 0 1 292.386 2.770 50 30 CFEAMN Cc1ccnc(NC[C@@H]2CCN(c3ncccc3C#N)C2)c1 ZINC000065446846 373872631 /nfs/dbraw/zinc/87/26/31/373872631.db2.gz BKVCEKUVPOQDMW-AWEZNQCLSA-N 0 1 293.374 2.595 50 30 CFEAMN COc1cc(C=NNc2ccccc2)cc([N+](=O)[O-])c1O ZINC000098042438 375595070 /nfs/dbraw/zinc/59/50/70/375595070.db2.gz HMPKBHDZCBABNT-DHDCSXOGSA-N 0 1 287.275 2.755 50 30 CFEAMN Cc1c(CN[C@@H]2CCOc3ccccc32)cc(C#N)n1C ZINC000130675116 377592069 /nfs/dbraw/zinc/59/20/69/377592069.db2.gz RIHOPTLWMQDHGL-MRXNPFEDSA-N 0 1 281.359 2.819 50 30 CFEAMN CN(Cc1cn2ccccc2c1C#N)[C@@H](CO)C(C)(C)C ZINC000134381661 378008024 /nfs/dbraw/zinc/00/80/24/378008024.db2.gz PZQFXYOOIOLWCH-INIZCTEOSA-N 0 1 285.391 2.650 50 30 CFEAMN C#CCN(Cc1ccco1)C(=O)c1ccc(O)c(Cl)c1 ZINC000049475362 412946809 /nfs/dbraw/zinc/94/68/09/412946809.db2.gz ZJRXNIMDANWBTA-UHFFFAOYSA-N 0 1 289.718 2.914 50 30 CFEAMN CN(CC[C@@H](O)c1ccccc1)Cc1cc(C#N)ccn1 ZINC000299760323 382044192 /nfs/dbraw/zinc/04/41/92/382044192.db2.gz PWRUHCSILMWACS-QGZVFWFLSA-N 0 1 281.359 2.509 50 30 CFEAMN C[C@@H](NCCO[C@@H]1CCCCO1)c1ccc(C#N)cc1F ZINC000390835852 382619417 /nfs/dbraw/zinc/61/94/17/382619417.db2.gz ZYUYXEAVUDLAOC-MLGOLLRUSA-N 0 1 292.354 2.891 50 30 CFEAMN CN(C)CCON=C(c1ccc(F)cc1)c1cccnc1 ZINC000252633856 383422953 /nfs/dbraw/zinc/42/29/53/383422953.db2.gz WHJYUQZMJYBWEV-UHFFFAOYSA-N 0 1 287.338 2.551 50 30 CFEAMN O=c1[nH]c2ccccc2[nH]c1=NN=Cc1ccccc1 ZINC000253532379 383461687 /nfs/dbraw/zinc/46/16/87/383461687.db2.gz BJJPBBSWHJSMDG-UHFFFAOYSA-N 0 1 264.288 2.781 50 30 CFEAMN CO[C@H]1CCC12CCN(Cc1ccccc1C#N)CC2 ZINC000257177812 383490107 /nfs/dbraw/zinc/49/01/07/383490107.db2.gz FIPYOFHMYROHMC-INIZCTEOSA-N 0 1 270.376 2.949 50 30 CFEAMN C=C(C)C[N@H+](C)[C@@H](C(=O)[O-])c1cc(C)c(OC)c(C)c1 ZINC000055392944 393620248 /nfs/dbraw/zinc/62/02/48/393620248.db2.gz IJPFODAUPHXBPD-CQSZACIVSA-N 0 1 277.364 2.946 50 30 CFEAMN CCCCCC(=O)C(C#N)C(=O)Nc1ccccc1 ZINC000102983987 397594932 /nfs/dbraw/zinc/59/49/32/397594932.db2.gz QDVREVGPHKHGRV-ZDUSSCGKSA-N 0 1 258.321 2.914 50 30 CFEAMN Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1 ZINC000103504026 397595049 /nfs/dbraw/zinc/59/50/49/397595049.db2.gz LMVGFBQVNKPPFN-CQSZACIVSA-N 0 1 270.332 2.833 50 30 CFEAMN N#CC(C(=O)Nc1ccccc1)C(=O)C1CCCC1 ZINC000103504213 397595316 /nfs/dbraw/zinc/59/53/16/397595316.db2.gz HPMUVXJFKMACJN-ZDUSSCGKSA-N 0 1 256.305 2.524 50 30 CFEAMN CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1 ZINC000103504227 397595413 /nfs/dbraw/zinc/59/54/13/397595413.db2.gz JAFMREGVYDBWJA-LBPRGKRZSA-N 0 1 258.321 2.770 50 30 CFEAMN Oc1ccc(Br)cc1CN=Nc1ccccn1 ZINC000004738497 170008189 /nfs/dbraw/zinc/00/81/89/170008189.db2.gz VQQMWAPCKOMOKF-OVCLIPMQSA-N 0 1 292.136 2.996 50 30 CFEAMN CCc1nc(SCc2cccc(C)c2)[nH]c(=O)c1C#N ZINC000005238885 170078233 /nfs/dbraw/zinc/07/82/33/170078233.db2.gz XOOVCQRZROHJIA-UHFFFAOYSA-N 0 1 285.372 2.805 50 30 CFEAMN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCC(C)CC1 ZINC000007389280 170282318 /nfs/dbraw/zinc/28/23/18/170282318.db2.gz LEEACYZOIPINOW-ZDUSSCGKSA-N 0 1 271.364 2.617 50 30 CFEAMN Cc1cccc(/N=C2/NC(=O)C(Cc3ccccc3)S2)n1 ZINC000013150293 170536883 /nfs/dbraw/zinc/53/68/83/170536883.db2.gz DWNXKVBAOKIMQH-ZDUSSCGKSA-N 0 1 297.383 2.852 50 30 CFEAMN Cc1ccc(C(=N)NOC(=O)CCc2ccccc2)cc1 ZINC000013130270 326838044 /nfs/dbraw/zinc/83/80/44/326838044.db2.gz CINSPYPEANYMCM-UHFFFAOYSA-N 0 1 282.343 2.791 50 30 CFEAMN N#Cc1cc2n(n1)CCN(CCC1CCCCCC1)C2 ZINC000670452476 570400746 /nfs/dbraw/zinc/40/07/46/570400746.db2.gz IMHDICUQCHVXHJ-UHFFFAOYSA-N 0 1 272.396 2.931 50 30 CFEAMN C=C(C)COc1cc(CN2CCC[C@H](O)C2)ccc1OC ZINC000095982268 185054552 /nfs/dbraw/zinc/05/45/52/185054552.db2.gz AGSDRIYEXMWSQT-HNNXBMFYSA-N 0 1 291.391 2.607 50 30 CFEAMN C=CCc1cc(CN2CCC[C@@H](OC)C2)cc(OC)c1O ZINC000091772453 180248909 /nfs/dbraw/zinc/24/89/09/180248909.db2.gz YSCVIJYOMSPGPJ-OAHLLOKOSA-N 0 1 291.391 2.740 50 30 CFEAMN CCc1nc(C(=O)[C@H](C#N)C(=O)Nc2cccc(C)c2)co1 ZINC000123603453 540379898 /nfs/dbraw/zinc/37/98/98/540379898.db2.gz MUPHFNWBHCLQKT-LBPRGKRZSA-N 0 1 297.314 2.507 50 30 CFEAMN CCc1nc(C(=O)C(C#N)C(=O)Nc2cccc(C)c2)co1 ZINC000123603453 540379900 /nfs/dbraw/zinc/37/99/00/540379900.db2.gz MUPHFNWBHCLQKT-LBPRGKRZSA-N 0 1 297.314 2.507 50 30 CFEAMN CCCCCc1cc(C(=O)OCC)c(C#N)c(=O)[nH]1 ZINC000675067568 540662948 /nfs/dbraw/zinc/66/29/48/540662948.db2.gz IWYACKNFWIHTKH-UHFFFAOYSA-N 0 1 262.309 2.568 50 30 CFEAMN Cc1ccccc1NS(=O)(=O)c1ccccc1C#N ZINC000000074795 371523172 /nfs/dbraw/zinc/52/31/72/371523172.db2.gz QRWSKXADUNWCQU-UHFFFAOYSA-N 0 1 272.329 2.668 50 30 CFEAMN O=C1C[C@@H](N2CCCCC2)C=C1Nc1ccc(F)cc1 ZINC000000117627 371534176 /nfs/dbraw/zinc/53/41/76/371534176.db2.gz QJPNEWXRKVNMJE-AWEZNQCLSA-N 0 1 274.339 2.949 50 30 CFEAMN CC(C)NC1(C#N)CCN(Cc2ccccc2)CC1 ZINC000000393835 371603711 /nfs/dbraw/zinc/60/37/11/371603711.db2.gz AFWVUHFFBULMAW-UHFFFAOYSA-N 0 1 257.381 2.543 50 30 CFEAMN CSC(N=CN(C)C)=Nc1c(C)cccc1C ZINC000001395699 371670641 /nfs/dbraw/zinc/67/06/41/371670641.db2.gz HLBZMPHBLBMYJZ-UHFFFAOYSA-O 0 1 250.391 2.735 50 30 CFEAMN C=CCOc1cccc(CNCc2cccnc2)c1 ZINC000002178092 371718615 /nfs/dbraw/zinc/71/86/15/371718615.db2.gz XULOXIVPDFSBKX-UHFFFAOYSA-N 0 1 254.333 2.936 50 30 CFEAMN C=CCc1ccccc1OC[C@H](O)CNCc1ccco1 ZINC000002480297 371727205 /nfs/dbraw/zinc/72/72/05/371727205.db2.gz IAFKVNDRMCIREP-OAHLLOKOSA-N 0 1 287.359 2.538 50 30 CFEAMN CCOC(=O)C1=C([NH2+]Nc2ccc(C(=O)[O-])cc2)CCC1 ZINC000012859968 371990862 /nfs/dbraw/zinc/99/08/62/371990862.db2.gz MYRMLLKWSTZGRS-LMEYLDQESA-N 0 1 290.319 2.516 50 30 CFEAMN CCOC(=O)C1=C([NH2+]Nc2ccc(C(=O)[O-])cc2)CCC1 ZINC000012859962 371991245 /nfs/dbraw/zinc/99/12/45/371991245.db2.gz MYRMLLKWSTZGRS-CDWYDPPVSA-N 0 1 290.319 2.516 50 30 CFEAMN Cc1cccc(/N=C2/NC(=O)C(Cc3ccccc3)S2)n1 ZINC000013479800 372029644 /nfs/dbraw/zinc/02/96/44/372029644.db2.gz DWNXKVBAOKIMQH-CYBMUJFWSA-N 0 1 297.383 2.852 50 30 CFEAMN C[C@@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2ncnn21 ZINC000018197837 372143747 /nfs/dbraw/zinc/14/37/47/372143747.db2.gz DMNHAIQKORFNEL-RKDXNWHRSA-N 0 1 286.360 2.727 50 30 CFEAMN C=CCNC(=O)CN1CCC(c2cc3ccccc3[nH]2)CC1 ZINC000058245768 373637252 /nfs/dbraw/zinc/63/72/52/373637252.db2.gz NVVXDBBCPYCMRN-UHFFFAOYSA-N 0 1 297.402 2.650 50 30 CFEAMN C=CCC[C@]12[C@@H](C)CC[C@H]1CC(=O)[C@H]2C(=O)OC ZINC000071786044 374226215 /nfs/dbraw/zinc/22/62/15/374226215.db2.gz TWLPUDDLQJTRCQ-UHXUCMFUSA-N 0 1 250.338 2.747 50 30 CFEAMN C=C(Br)CN1CCCC[C@@H]1[C@H](O)CC ZINC000076325282 374547142 /nfs/dbraw/zinc/54/71/42/374547142.db2.gz GLYRTCCVBLPCBX-GHMZBOCLSA-N 0 1 262.191 2.520 50 30 CFEAMN C[C@@H]1CN(Cc2cc(C#N)cs2)C[C@H](C)S1 ZINC000092541280 375121352 /nfs/dbraw/zinc/12/13/52/375121352.db2.gz PBQCELKUXAOZFI-AOOOYVTPSA-N 0 1 252.408 2.946 50 30 CFEAMN C[C@H]1CN(Cc2cc(C#N)cs2)C[C@H](C)S1 ZINC000092541288 375121772 /nfs/dbraw/zinc/12/17/72/375121772.db2.gz PBQCELKUXAOZFI-UWVGGRQHSA-N 0 1 252.408 2.946 50 30 CFEAMN C=CCc1c(C)nc(N)nc1N1CCC[C@H](CSC)C1 ZINC000095355764 375418207 /nfs/dbraw/zinc/41/82/07/375418207.db2.gz JLORMKZPGRLIMQ-LBPRGKRZSA-N 0 1 292.452 2.675 50 30 CFEAMN N#Cc1ccccc1CN1CC[C@H](CNc2ccccn2)C1 ZINC000097200497 375536358 /nfs/dbraw/zinc/53/63/58/375536358.db2.gz CIQBREGBWRNAJE-OAHLLOKOSA-N 0 1 292.386 2.887 50 30 CFEAMN Cc1cccc(NC[C@@H]2CCN(c3ncccc3C#N)C2)n1 ZINC000097200995 375539516 /nfs/dbraw/zinc/53/95/16/375539516.db2.gz LHDWDYTVBDHFRY-AWEZNQCLSA-N 0 1 293.374 2.595 50 30 CFEAMN C[C@@H](c1ccsc1)N1CCN(c2ccc(C#N)nc2)CC1 ZINC000097378404 375556346 /nfs/dbraw/zinc/55/63/46/375556346.db2.gz NBQCJPNWEGFJKJ-ZDUSSCGKSA-N 0 1 298.415 2.898 50 30 CFEAMN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C/N(C)C ZINC000100152128 375614625 /nfs/dbraw/zinc/61/46/25/375614625.db2.gz IMGGVJCJRUVVRX-CXUHLZMHSA-N 0 1 289.335 2.575 50 30 CFEAMN Cc1ccnc(NC[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)c1 ZINC000222204763 382801518 /nfs/dbraw/zinc/80/15/18/382801518.db2.gz YTGQHSYKEPFQBF-CVEARBPZSA-N 0 1 297.406 2.567 50 30 CFEAMN Cc1ccc(S(=O)(=O)Oc2ccc(C=NO)cc2)cc1 ZINC000252462504 383409185 /nfs/dbraw/zinc/40/91/85/383409185.db2.gz SWDMJPAJFORXTD-UHFFFAOYSA-N 0 1 291.328 2.571 50 30 CFEAMN CC(=NNc1nc2ccccc2[nH]1)c1cccnc1 ZINC000254303423 383466033 /nfs/dbraw/zinc/46/60/33/383466033.db2.gz KMQLECVKHRSSND-UHFFFAOYSA-N 0 1 251.293 2.794 50 30 CFEAMN S=c1[nH]nc(-c2ccncc2)n1N=Cc1ccccc1 ZINC000261148381 383506946 /nfs/dbraw/zinc/50/69/46/383506946.db2.gz OJQGCXWAUSDJNL-UHFFFAOYSA-N 0 1 281.344 2.885 50 30 CFEAMN CCOc1cccc(C=Nn2c(=S)[nH]nc2CC)c1 ZINC000006519867 170209055 /nfs/dbraw/zinc/20/90/55/170209055.db2.gz LMUQCMNGKHSUSW-NTEUORMPSA-N 0 1 276.365 2.784 50 30 CFEAMN COc1cccc(CNCc2ccc(C#N)cc2)c1OC ZINC000037505868 173240782 /nfs/dbraw/zinc/24/07/82/173240782.db2.gz QIIVHOHFABTHFA-UHFFFAOYSA-N 0 1 282.343 2.865 50 30 CFEAMN Cc1cnn([C@H](C)[C@H](C)NCc2ccccc2C#N)c1 ZINC000071882185 176288327 /nfs/dbraw/zinc/28/83/27/176288327.db2.gz GICKSQYWRBHOLY-UONOGXRCSA-N 0 1 268.364 2.803 50 30 CFEAMN Cc1cnn([C@H](C)[C@@H](C)NCc2ccc(F)cc2C#N)c1 ZINC000071882175 176288775 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230375701 /nfs/dbraw/zinc/37/57/01/230375701.db2.gz GKCBHCBNTWLCGZ-MNOVXSKESA-N 0 1 268.272 2.599 50 30 CFEAMN N#Cc1cc(CN[C@H](CO)c2ccccc2)ccc1F ZINC000096006405 185062877 /nfs/dbraw/zinc/06/28/77/185062877.db2.gz HFURMTYSBMUGSD-MRXNPFEDSA-N 0 1 270.307 2.521 50 30 CFEAMN C#C[C@H](NCc1cccc(OC(F)(F)F)c1)[C@@H]1CCCO1 ZINC000170084440 348053502 /nfs/dbraw/zinc/05/35/02/348053502.db2.gz KFQKYHKHSOPEJC-KBPBESRZSA-N 0 1 299.292 2.856 50 30 CFEAMN Cc1ccc(N(CCC#N)C(=O)c2ncccc2O)cc1 ZINC000170601241 348055847 /nfs/dbraw/zinc/05/58/47/348055847.db2.gz CSCWCVOVVYVHMY-UHFFFAOYSA-N 0 1 281.315 2.656 50 30 CFEAMN CC(C)CC(=O)N1CCC(CN(C)[C@@H](C)CC#N)CC1 ZINC000170597307 348055868 /nfs/dbraw/zinc/05/58/68/348055868.db2.gz QNSXZHOUMCVZAX-AWEZNQCLSA-N 0 1 279.428 2.505 50 30 CFEAMN CCCC1(CO)CCN(Cc2cc(C#N)c(C)[nH]2)CC1 ZINC000584898310 348731341 /nfs/dbraw/zinc/73/13/41/348731341.db2.gz JXSQLVOLGBCEKQ-UHFFFAOYSA-N 0 1 275.396 2.569 50 30 CFEAMN C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](Cc2cccs2)C1 ZINC000091411759 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