smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(C#N)c1 ZINC001308066082 1070299864 /nfs/dbraw/zinc/29/98/64/1070299864.db2.gz MCTCQRDWTVMTNG-AWEZNQCLSA-N 0 1 451.880 3.625 20 30 JHEDMN N#Cc1ccc(CN2CCCN(C(=O)NCc3cc(-c4ccc(F)cc4F)on3)CC2)cc1 ZINC001313234223 1070301085 /nfs/dbraw/zinc/30/10/85/1070301085.db2.gz QJTDYRXLZSZXIW-UHFFFAOYSA-N 0 1 451.477 3.909 20 30 JHEDMN N#CCc1ccc(OC[C@H](O)CN2C[C@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)cc1 ZINC001308124890 1070322185 /nfs/dbraw/zinc/32/21/85/1070322185.db2.gz QLWUSCPDOMHYBB-YUELXQCFSA-N 0 1 458.349 3.595 20 30 JHEDMN CC[C@H](C#N)Oc1cccc(CNCc2cnnn2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC001308272725 1070349138 /nfs/dbraw/zinc/34/91/38/1070349138.db2.gz IBYUGCSMFHWXRS-TZIWHRDSSA-N 0 1 454.575 3.821 20 30 JHEDMN CCOCCN1CCN(c2nnc(-c3cccc(C#N)c3)n2CCc2c(C)noc2C)C[C@H]1CC ZINC001314495959 1070416229 /nfs/dbraw/zinc/41/62/29/1070416229.db2.gz MJVPAUYWTXOATO-HSZRJFAPSA-N 0 1 477.613 3.601 20 30 JHEDMN CCOCCOCc1cccc(Cn2c(C(C)C)nnc2N2CCc3[nH]c(=O)c(C#N)cc3C2)c1 ZINC001314501408 1070433134 /nfs/dbraw/zinc/43/31/34/1070433134.db2.gz FFXGCZSDVPFYDO-UHFFFAOYSA-N 0 1 476.581 3.538 20 30 JHEDMN CN1CCC[C@H](CNS(=O)(=O)c2cc(Br)cc(C#N)c2)[C@H]1c1cccs1 ZINC001309221381 1070621012 /nfs/dbraw/zinc/62/10/12/1070621012.db2.gz ZWSKZTKQIHXTQS-KDOFPFPSSA-N 0 1 454.415 3.744 20 30 JHEDMN CN(C)[C@H](Cn1c(COc2ccc(Cl)cc2)nnc1N1CC[C@](F)(C#N)C1)c1ccco1 ZINC001314652121 1070762587 /nfs/dbraw/zinc/76/25/87/1070762587.db2.gz DHAXQQNVDTWDBG-GCJKJVERSA-N 0 1 458.925 3.848 20 30 JHEDMN CN(C)[C@@H](Cn1c(C(=O)Nc2ccccn2)nnc1N(C)Cc1cccc(C#N)c1)c1cccs1 ZINC001314739921 1070974011 /nfs/dbraw/zinc/97/40/11/1070974011.db2.gz JUOWNGWZQGEIRL-FQEVSTJZSA-N 0 1 486.605 3.798 20 30 JHEDMN CCN1CCN(c2nnc(-c3ccc(C#N)cc3)n2Cc2cc(COC(C)(C)C)on2)C[C@@H]1C ZINC001313934370 1071602275 /nfs/dbraw/zinc/60/22/75/1071602275.db2.gz 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472.618 3.859 20 30 JHEDMN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@]2(CCN2Cc2cccc(F)c2)C1 ZINC001164995484 722208697 /nfs/dbraw/zinc/20/86/97/722208697.db2.gz NUBCVQYJNBWATR-IBVKSMDESA-N 0 1 459.525 3.794 20 30 JHEDMN C#CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC001306669298 1069396724 /nfs/dbraw/zinc/39/67/24/1069396724.db2.gz WDAWUIZVQHXYPZ-UHFFFAOYSA-N 0 1 455.761 3.999 20 30 JHEDMN CCOc1ccc(-c2nnc(N3CCC(C)(C#N)CC3)n2CCN2CCSCC2)cc1OC ZINC001314172418 1069689346 /nfs/dbraw/zinc/68/93/46/1069689346.db2.gz HMVGFFVIEVSEEV-UHFFFAOYSA-N 0 1 470.643 3.531 20 30 JHEDMN N#Cc1ccc(CN2CCCN(C(=O)NCc3nccn3CCCc3ccccc3)CC2)cc1 ZINC001312217366 1069788161 /nfs/dbraw/zinc/78/81/61/1069788161.db2.gz IJMHVFLDZLETGN-UHFFFAOYSA-N 0 1 456.594 3.805 20 30 JHEDMN CCOc1ccc(O[C@H](C)c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@H](c2cccs2)N(C)C)cc1 ZINC001314201154 1069794512 /nfs/dbraw/zinc/79/45/12/1069794512.db2.gz IYKCUDDKDGFALD-COPCDDAFSA-N 0 1 496.637 3.910 20 30 JHEDMN N#C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)CC1 ZINC001307269992 1069922287 /nfs/dbraw/zinc/92/22/87/1069922287.db2.gz MPZXNFZUUAALLF-IBGZPJMESA-N 0 1 452.971 3.626 20 30 JHEDMN CC(C)(C)OC(=O)NC[C@@H]1CN(C[C@@](C)(O)C(F)(F)C(F)(F)F)CC[C@@H]1C(F)(F)F ZINC001307939070 1070249922 /nfs/dbraw/zinc/24/99/22/1070249922.db2.gz PGSRVMSBDTURBR-UHIISALHSA-N 0 1 458.390 3.960 20 30 JHEDMN CC1(C)[C@@H](c2ccccc2F)CCN1CC(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 ZINC001308008832 1070277737 /nfs/dbraw/zinc/27/77/37/1070277737.db2.gz RQGCCTDAQIJTGG-VWNXMTODSA-N 0 1 452.549 3.942 20 30 JHEDMN O=C(NCCCc1ccc(S(=O)(=O)Oc2c(F)c(F)cc(F)c2F)cc1)C(F)(F)F ZINC001309028428 1070494265 /nfs/dbraw/zinc/49/42/65/1070494265.db2.gz YSWCUWBUQJRTLQ-UHFFFAOYSA-N 0 1 459.339 3.622 20 30 JHEDMN CN(C)[C@H](Cn1c(COc2ccc(C#N)cc2)nnc1N(C)Cc1ccccn1)c1ccco1 ZINC001314754774 1071008155 /nfs/dbraw/zinc/00/81/55/1071008155.db2.gz LCNXIYDZGWMSLZ-JOCHJYFZSA-N 0 1 457.538 3.656 20 30 JHEDMN N#Cc1ccc(Oc2ccc(NC(=O)N[C@H]3CN(Cc4ccccc4)CC[C@H]3CO)cc2)nc1 ZINC001310211130 1071208746 /nfs/dbraw/zinc/20/87/46/1071208746.db2.gz OYHCCLCVBWCZLZ-URXFXBBRSA-N 0 1 457.534 3.750 20 30 JHEDMN CCN1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCCN2C(=O)OC(C)(C)C)C[C@H]1C ZINC001313935419 1071606069 /nfs/dbraw/zinc/60/60/69/1071606069.db2.gz ZPRJCGWKVHZJTQ-DENIHFKCSA-N 0 1 479.629 3.747 20 30 JHEDMN CCO[C@H](CCn1c(-c2cccc(C#N)c2)nnc1N1CCc2[nH]c(=O)c(C#N)cc2C1)C(C)C ZINC001314065375 1071910436 /nfs/dbraw/zinc/91/04/36/1071910436.db2.gz JGOLEPBUAZAZHR-HSZRJFAPSA-N 0 1 471.565 3.803 20 30 JHEDMN CN1CC[C@H](CNC(=O)Nc2cnn(-c3ncccc3C#N)c2)[C@H]1c1ccc(Cl)c(F)c1 ZINC001310521793 1068998323 /nfs/dbraw/zinc/99/83/23/1068998323.db2.gz ZEQTZPLYTWCIAQ-OXQOHEQNSA-N 0 1 453.909 3.746 20 30 JHEDMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN1C ZINC001164643289 719234805 /nfs/dbraw/zinc/23/48/05/719234805.db2.gz YNILVSWPKMBPQQ-WHSLLNHNSA-N 0 1 469.998 3.851 20 30 JHEDMN N#Cc1cccc(Oc2nc(Cl)ncc2N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)c1 ZINC001164870828 721187296 /nfs/dbraw/zinc/18/72/96/721187296.db2.gz WINJPJJHLBMEQU-PZJWPPBQSA-N 0 1 462.941 3.669 20 30 JHEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4cnc(Cl)nc4Oc4ccccc4C#N)C3)O2)CC1 ZINC001164887072 721450657 /nfs/dbraw/zinc/45/06/57/721450657.db2.gz IMHZAAMWMZGKSF-CJFMBICVSA-N 0 1 483.016 3.559 20 30 JHEDMN COc1cc(C(F)(F)N2CCN3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)c(C#N)c(Cl)n1 ZINC001164903814 721542574 /nfs/dbraw/zinc/54/25/74/721542574.db2.gz DAMAOJJBUHKNND-GDBMZVCRSA-N 0 1 452.864 3.641 20 30 JHEDMN CCOC(=O)c1cc(C)nc(N(C)C2CCN(Cc3c(OC)cccc3OC)CC2)c1C#N ZINC001165022179 721839943 /nfs/dbraw/zinc/83/99/43/721839943.db2.gz QCHZQBAYEDBZBE-UHFFFAOYSA-N 0 1 452.555 3.556 20 30 JHEDMN CCOCCOc1cc(C)ccc1CNC(=O)NC1CCN(Cc2cccc(C#N)c2)CC1 ZINC001312242131 1069803423 /nfs/dbraw/zinc/80/34/23/1069803423.db2.gz RTSYYYCVTXLRTE-UHFFFAOYSA-N 0 1 450.583 3.746 20 30 JHEDMN CCN(CC(F)(F)F)C(=O)[C@@H]1CCCN(CC(=O)N(CCC#N)c2cccc(C)c2C)C1 ZINC001307499720 1070018026 /nfs/dbraw/zinc/01/80/26/1070018026.db2.gz NWEDLPRAZWAEBQ-LJQANCHMSA-N 0 1 452.521 3.673 20 30 JHEDMN COc1ccc(CCNC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(Cl)c1OC ZINC001312759038 1070108528 /nfs/dbraw/zinc/10/85/28/1070108528.db2.gz RSDKMLPKEXYFCE-UHFFFAOYSA-N 0 1 456.974 3.689 20 30 JHEDMN C[C@@H]1CC[C@H](NC(=O)NC2CCN(Cc3cccc(C#N)c3)CC2)CN1C(=O)OC(C)(C)C ZINC001312948507 1070194240 /nfs/dbraw/zinc/19/42/40/1070194240.db2.gz WHGMJZRILKSYSJ-GCJKJVERSA-N 0 1 455.603 3.610 20 30 JHEDMN C#C[C@H]1CC[C@H](NC(=O)N2CC[C@@H](c3ccc(OC)c(F)c3)[C@@H](NC(=O)C(F)(F)F)C2)CC1 ZINC001313235953 1070301152 /nfs/dbraw/zinc/30/11/52/1070301152.db2.gz HEXUXQZDUJOYAX-XPYUAMARSA-N 0 1 469.479 3.572 20 30 JHEDMN CCOCCN1CCN(c2nnc(-c3cccc(C#N)c3)n2CCc2c(C)noc2C)C[C@@H]1CC ZINC001314495965 1070416391 /nfs/dbraw/zinc/41/63/91/1070416391.db2.gz MJVPAUYWTXOATO-QHCPKHFHSA-N 0 1 477.613 3.601 20 30 JHEDMN Cc1nc([C@@H](NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)c2ccc(Cl)cc2)no1 ZINC001309358806 1070721337 /nfs/dbraw/zinc/72/13/37/1070721337.db2.gz PTXQGKBDGDLUPX-INIZCTEOSA-N 0 1 456.833 3.990 20 30 JHEDMN CN(C)[C@@H](Cn1c(COc2ccc(F)cc2)nnc1N1CC[C@@](F)(C#N)C1)c1cccs1 ZINC001314655311 1070772161 /nfs/dbraw/zinc/77/21/61/1070772161.db2.gz OSTDQFOWLDRCMY-PGRDOPGGSA-N 0 1 458.538 3.803 20 30 JHEDMN CN(C)[C@@H](Cn1c(Cc2ccc(Cl)cc2)nnc1N1CCO[C@@H](C#N)C1)c1ccsc1 ZINC001314655823 1070773425 /nfs/dbraw/zinc/77/34/25/1070773425.db2.gz OATWJQAJURWSIR-PMACEKPBSA-N 0 1 457.003 3.615 20 30 JHEDMN COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2NS(=O)(=O)c2cc(C#N)ccc2C)cc1 ZINC001309748999 1070952492 /nfs/dbraw/zinc/95/24/92/1070952492.db2.gz CWTOLAOYRFJRMY-LOSJGSFVSA-N 0 1 461.587 3.822 20 30 JHEDMN CN(C)[C@@H](Cn1c(COc2ccc(C#N)cc2)nnc1N(C)Cc1ncc(Cl)n1C)c1ccco1 ZINC001314772721 1071039753 /nfs/dbraw/zinc/03/97/53/1071039753.db2.gz BYRDZRYTFCFIEW-IBGZPJMESA-N 0 1 494.987 3.648 20 30 JHEDMN CCO[C@H](CCn1c(Cc2ccccc2OC)nnc1N1CCc2[nH]c(=O)c(C#N)cc2C1)C(C)C ZINC001314065837 1071912144 /nfs/dbraw/zinc/91/21/44/1071912144.db2.gz DEXJDWPWKQXEJE-HSZRJFAPSA-N 0 1 490.608 3.864 20 30 JHEDMN CC[C@@H]1CN(c2nnc(-c3ccc(Cl)cc3)n2Cc2ccc(C#N)o2)CCN1CCOC ZINC001306408423 1068885371 /nfs/dbraw/zinc/88/53/71/1068885371.db2.gz IPUAMTQYSCIDEW-LJQANCHMSA-N 0 1 454.962 3.658 20 30 JHEDMN Cc1nc(CN2CCCC23CCN(c2nccnc2[C@H](C#N)C(=O)OC(C)(C)C)CC3)cs1 ZINC001164691543 719815205 /nfs/dbraw/zinc/81/52/05/719815205.db2.gz GSULCAMRPZZIKO-IBGZPJMESA-N 0 1 468.627 3.825 20 30 JHEDMN N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164869977 721049308 /nfs/dbraw/zinc/04/93/08/721049308.db2.gz UVZAWNFPJWIPFA-LSDHHAIUSA-N 0 1 454.308 3.680 20 30 JHEDMN CSc1nc(-c2ccccc2)nc(N2CC[C@@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)c1C#N ZINC001164885155 721421496 /nfs/dbraw/zinc/42/14/96/721421496.db2.gz FYDYQKKLWDCXOZ-QFQXNSOFSA-N 0 1 478.666 3.503 20 30 JHEDMN C=CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC001165031911 721870630 /nfs/dbraw/zinc/87/06/30/721870630.db2.gz CLNCQJGDELKDAM-QHCPKHFHSA-N 0 1 461.591 3.593 20 30 JHEDMN CCCN(CC)c1nnc(COc2ccc(C#N)cc2)n1CC(C)(C)N1C[C@@H](C)O[C@H](C)C1 ZINC001306799596 1069604868 /nfs/dbraw/zinc/60/48/68/1069604868.db2.gz PLOMRNDNIWINFE-WOJBJXKFSA-N 0 1 454.619 3.853 20 30 JHEDMN N#Cc1cccc([C@H]2CN(C(=O)N[C@H]3CCN(Cc4ccc(C(F)(F)F)cc4)C3)CCO2)c1 ZINC001311993182 1069655377 /nfs/dbraw/zinc/65/53/77/1069655377.db2.gz FTLJSJRANGVSGK-FCHUYYIVSA-N 0 1 458.484 3.934 20 30 JHEDMN Cc1ccc(NCCCNC(=O)NC2CCN(Cc3cccc(C#N)c3)CC2)c([N+](=O)[O-])c1 ZINC001312058101 1069697560 /nfs/dbraw/zinc/69/75/60/1069697560.db2.gz LDDUBUCWOLGSTK-UHFFFAOYSA-N 0 1 450.543 3.541 20 30 JHEDMN CCOc1ccc(O[C@H](C)c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@H](c2cccs2)N(C)C)cc1 ZINC001314201155 1069794579 /nfs/dbraw/zinc/79/45/79/1069794579.db2.gz IYKCUDDKDGFALD-QIJUGHKUSA-N 0 1 496.637 3.910 20 30 JHEDMN CCO[C@@H]1C[C@H](N(C)c2nnc(-c3ccc(C#N)cc3)n2CCN2CCSCC2)C1(C)C ZINC001314244747 1069957380 /nfs/dbraw/zinc/95/73/80/1069957380.db2.gz PQZXZOBPLHMWOX-LEWJYISDSA-N 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