smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc(NC(=O)[C@@H](C#N)C(=O)c2cccc(-c3nnc[nH]3)c2)cc1 ZINC000793122513 1078071050 /nfs/dbraw/zinc/07/10/50/1078071050.db2.gz BJPHSICEMQKJSA-KRWDZBQOSA-N 0 2 403.398 2.610 20 30 HFEDLN CNC(=O)CC1SC(=Nc2ccsc2)N([C@H](C)COCC(F)(F)F)C1=O ZINC000790732739 1078118940 /nfs/dbraw/zinc/11/89/40/1078118940.db2.gz NLPVZZZVFCNBFG-KOLCDFICSA-N 0 2 409.455 2.783 20 30 HFEDLN CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N([C@H](C)COCC(F)(F)F)C1=O ZINC000790732739 1078118945 /nfs/dbraw/zinc/11/89/45/1078118945.db2.gz NLPVZZZVFCNBFG-KOLCDFICSA-N 0 2 409.455 2.783 20 30 HFEDLN CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@H](c2ccnn2C)C(C)C)C1=O ZINC000790741739 1078122086 /nfs/dbraw/zinc/12/20/86/1078122086.db2.gz KCDUXBKRZSZKSL-GOEBONIOSA-N 0 2 419.576 2.989 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C[C@H](c2ccnn2C)C(C)C)C1=O ZINC000790741739 1078122093 /nfs/dbraw/zinc/12/20/93/1078122093.db2.gz KCDUXBKRZSZKSL-GOEBONIOSA-N 0 2 419.576 2.989 20 30 HFEDLN O=C(CC1SC(=Nc2ccsc2)N(CCCO[C@@H]2CCOC2)C1=O)NC1CC1 ZINC000790745820 1078123236 /nfs/dbraw/zinc/12/32/36/1078123236.db2.gz FETGYFRUFMUXBI-HZPDHXFCSA-N 0 2 423.560 2.544 20 30 HFEDLN O=C(C[C@H]1SC(=Nc2ccsc2)N(CCCO[C@@H]2CCOC2)C1=O)NC1CC1 ZINC000790745820 1078123238 /nfs/dbraw/zinc/12/32/38/1078123238.db2.gz FETGYFRUFMUXBI-HZPDHXFCSA-N 0 2 423.560 2.544 20 30 HFEDLN C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3COc4c(C)cccc4C3)cc2[nH]c1=S ZINC000794168324 1078380066 /nfs/dbraw/zinc/38/00/66/1078380066.db2.gz LOSAYXIMNFFGGU-INIZCTEOSA-N 0 2 407.495 2.913 20 30 HFEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(OCCCO)cc3)cc2[nH]c1=S ZINC000804758080 1078607391 /nfs/dbraw/zinc/60/73/91/1078607391.db2.gz RIKFEDCBRWMKSY-UHFFFAOYSA-N 0 2 411.483 2.885 20 30 HFEDLN C[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)[C@@H](C)[C@H]1NC(=O)C(F)(F)F ZINC000805126172 1078926528 /nfs/dbraw/zinc/92/65/28/1078926528.db2.gz CRQVJJPIZVLMRC-BHDSKKPTSA-N 0 2 423.844 2.678 20 30 HFEDLN CNC(=O)C[C@@H]1S/C(=N\[C@@H](C)c2cccs2)N(CCOCC(F)F)C1=O ZINC000788041036 1077037882 /nfs/dbraw/zinc/03/78/82/1077037882.db2.gz PISBCRNWLQUFJQ-UBHRQONUSA-N 0 2 405.492 2.527 20 30 HFEDLN CNC(=O)CC1SC(=Nc2cccc(NC(C)=O)c2)N(CC2(SC)CC2)C1=O ZINC000788410209 1077154410 /nfs/dbraw/zinc/15/44/10/1077154410.db2.gz KKABRZBXDVRDJU-OAHLLOKOSA-N 0 2 420.560 2.608 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2cccc(NC(C)=O)c2)N(CC2(SC)CC2)C1=O ZINC000788410209 1077154411 /nfs/dbraw/zinc/15/44/11/1077154411.db2.gz KKABRZBXDVRDJU-OAHLLOKOSA-N 0 2 420.560 2.608 20 30 HFEDLN N#CC(C(=O)c1nc(Cl)cs1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000789405534 1077562670 /nfs/dbraw/zinc/56/26/70/1077562670.db2.gz PWTPVEDONSMUMR-ZDUSSCGKSA-N 0 2 414.878 2.704 20 30 HFEDLN Cc1ccccc1N=C1SC(CC(=O)NC2CC2)C(=O)N1CCC1(O)CCC1 ZINC000790002039 1077899402 /nfs/dbraw/zinc/89/94/02/1077899402.db2.gz UHDQWXDKGWVKRJ-QGZVFWFLSA-N 0 2 401.532 2.900 20 30 HFEDLN Cc1ccccc1N=C1S[C@H](CC(=O)NC2CC2)C(=O)N1CCC1(O)CCC1 ZINC000790002039 1077899408 /nfs/dbraw/zinc/89/94/08/1077899408.db2.gz UHDQWXDKGWVKRJ-QGZVFWFLSA-N 0 2 401.532 2.900 20 30 HFEDLN Cc1cc(CN2C(=O)C(CC(=O)NC3CC3)SC2=Nc2ccc(C)cc2)n(C)n1 ZINC000790011994 1077912651 /nfs/dbraw/zinc/91/26/51/1077912651.db2.gz IDUMPLXWNBQJIR-GOSISDBHSA-N 0 2 411.531 2.837 20 30 HFEDLN Cc1cc(CN2C(=O)[C@@H](CC(=O)NC3CC3)SC2=Nc2ccc(C)cc2)n(C)n1 ZINC000790011994 1077912652 /nfs/dbraw/zinc/91/26/52/1077912652.db2.gz IDUMPLXWNBQJIR-GOSISDBHSA-N 0 2 411.531 2.837 20 30 HFEDLN CNC(=O)CC1SC(=Nc2ccc3c(c2)CCC3)N(CCC2(O)CCC2)C1=O ZINC000790016526 1077914299 /nfs/dbraw/zinc/91/42/99/1077914299.db2.gz LWVCTKPRYRASDC-QGZVFWFLSA-N 0 2 401.532 2.548 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2ccc3c(c2)CCC3)N(CCC2(O)CCC2)C1=O ZINC000790016526 1077914304 /nfs/dbraw/zinc/91/43/04/1077914304.db2.gz LWVCTKPRYRASDC-QGZVFWFLSA-N 0 2 401.532 2.548 20 30 HFEDLN CNC(=O)CC1SC(=Nc2ccc(OC(C)C)cc2)N(CCC2(O)CCC2)C1=O ZINC000790020564 1077916067 /nfs/dbraw/zinc/91/60/67/1077916067.db2.gz DZVWQMYJRIGDQY-QGZVFWFLSA-N 0 2 419.547 2.847 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(OC(C)C)cc2)N(CCC2(O)CCC2)C1=O ZINC000790020564 1077916070 /nfs/dbraw/zinc/91/60/70/1077916070.db2.gz DZVWQMYJRIGDQY-QGZVFWFLSA-N 0 2 419.547 2.847 20 30 HFEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)c(F)c2)N(C[C@@H]2CCSC2)C1=O ZINC000790286305 1077986015 /nfs/dbraw/zinc/98/60/15/1077986015.db2.gz ZGFHOUAMFUEBQA-NHYWBVRUSA-N 0 2 411.524 2.655 20 30 HFEDLN CCOC(=O)[C@H]1Cc2cccc(F)c2N(C(=O)c2cc(C#N)c(SC)[nH]c2=O)C1 ZINC001130584878 1079558443 /nfs/dbraw/zinc/55/84/43/1079558443.db2.gz GISHXOLITDFRET-ZDUSSCGKSA-N 0 2 415.446 2.902 20 30 HFEDLN C=CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000790578970 1078067405 /nfs/dbraw/zinc/06/74/05/1078067405.db2.gz DCWWKRQILSUZIA-QGZVFWFLSA-N 0 2 414.531 2.805 20 30 HFEDLN CNC(=O)CC1SC(=Nc2ccccc2OC)N(CC(F)(F)C(F)F)C1=O ZINC000790702963 1078100457 /nfs/dbraw/zinc/10/04/57/1078100457.db2.gz UIWUDSHADPABRK-LLVKDONJSA-N 0 2 407.389 2.663 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2ccccc2OC)N(CC(F)(F)C(F)F)C1=O ZINC000790702963 1078100461 /nfs/dbraw/zinc/10/04/61/1078100461.db2.gz UIWUDSHADPABRK-LLVKDONJSA-N 0 2 407.389 2.663 20 30 HFEDLN CNC(=O)CC1SC(=Nc2ccsc2)N([C@H](C)c2ccncc2OC)C1=O ZINC000790748037 1078124367 /nfs/dbraw/zinc/12/43/67/1078124367.db2.gz UBDAWOJNVJXDHO-IAQYHMDHSA-N 0 2 404.517 2.981 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2ccsc2)N([C@H](C)c2ccncc2OC)C1=O ZINC000790748037 1078124368 /nfs/dbraw/zinc/12/43/68/1078124368.db2.gz UBDAWOJNVJXDHO-IAQYHMDHSA-N 0 2 404.517 2.981 20 30 HFEDLN C#CCOc1ccc(F)cc1NS(=O)(=O)c1cc(COC)cc(C(=O)OC)c1 ZINC000793401649 1078168074 /nfs/dbraw/zinc/16/80/74/1078168074.db2.gz SXSBKZXEWVVJLD-UHFFFAOYSA-N 0 2 407.419 2.572 20 30 HFEDLN Cn1nc(Br)cc1NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000794058812 1078367272 /nfs/dbraw/zinc/36/72/72/1078367272.db2.gz ZKYMPRIEYHXBAW-UHFFFAOYSA-N 0 2 409.187 2.874 20 30 HFEDLN CSc1[nH]c(=O)c(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1C#N ZINC001129786485 1078497160 /nfs/dbraw/zinc/49/71/60/1078497160.db2.gz WOQQWTZICMDTNH-UHFFFAOYSA-N 0 2 420.516 2.710 20 30 HFEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1 ZINC000804626292 1078675910 /nfs/dbraw/zinc/67/59/10/1078675910.db2.gz RFWBNTOFKFZJIA-UHFFFAOYSA-N 0 2 401.360 2.524 20 30 HFEDLN Cc1ccccc1N=C1SC(CC(=O)NC2CC2)C(=O)N1CCOCC(F)F ZINC000788038268 1077036459 /nfs/dbraw/zinc/03/64/59/1077036459.db2.gz DZOMYSNHMXYMLR-HNNXBMFYSA-N 0 2 411.474 2.877 20 30 HFEDLN Cc1ccccc1N=C1S[C@@H](CC(=O)NC2CC2)C(=O)N1CCOCC(F)F ZINC000788038268 1077036468 /nfs/dbraw/zinc/03/64/68/1077036468.db2.gz DZOMYSNHMXYMLR-HNNXBMFYSA-N 0 2 411.474 2.877 20 30 HFEDLN C#Cc1cccc(N=C2SC(CC(=O)NC3CC3)C(=O)N2CCOCC(F)F)c1 ZINC000788039277 1077036833 /nfs/dbraw/zinc/03/68/33/1077036833.db2.gz FFAFNXGWWIWKLV-INIZCTEOSA-N 0 2 421.469 2.550 20 30 HFEDLN C#Cc1cccc(N=C2S[C@@H](CC(=O)NC3CC3)C(=O)N2CCOCC(F)F)c1 ZINC000788039277 1077036839 /nfs/dbraw/zinc/03/68/39/1077036839.db2.gz FFAFNXGWWIWKLV-INIZCTEOSA-N 0 2 421.469 2.550 20 30 HFEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(CCO)cc3OC)cc2[nH]c1=S ZINC000788203900 1077078583 /nfs/dbraw/zinc/07/85/83/1077078583.db2.gz WVVXPVSQFOPDPI-UHFFFAOYSA-N 0 2 411.483 2.667 20 30 HFEDLN CNC(=O)CC1SC(=Nc2cc(C)cc(C)c2)N(CCOC(F)(F)F)C1=O ZINC000788798821 1077291461 /nfs/dbraw/zinc/29/14/61/1077291461.db2.gz LQUJJWGUUHCYDW-CYBMUJFWSA-N 0 2 403.426 2.907 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2cc(C)cc(C)c2)N(CCOC(F)(F)F)C1=O ZINC000788798821 1077291467 /nfs/dbraw/zinc/29/14/67/1077291467.db2.gz LQUJJWGUUHCYDW-CYBMUJFWSA-N 0 2 403.426 2.907 20 30 HFEDLN CCOC(=O)c1csc(C(C#N)C(=O)[C@H](CCS(C)(=O)=O)c2ccccc2)n1 ZINC000789412564 1077565582 /nfs/dbraw/zinc/56/55/82/1077565582.db2.gz MWSKMLMWCNTKEV-CABCVRRESA-N 0 2 420.512 2.715 20 30 HFEDLN N#CC(C(=O)Nc1ccccn1)C(=O)c1cnn(-c2ccccc2)c1Br ZINC000791783336 1077568261 /nfs/dbraw/zinc/56/82/61/1077568261.db2.gz LNWCFGRYJTYZII-CYBMUJFWSA-N 0 2 410.231 2.991 20 30 HFEDLN N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1cnn(-c2ccccc2)c1Br ZINC000791783336 1077568265 /nfs/dbraw/zinc/56/82/65/1077568265.db2.gz LNWCFGRYJTYZII-CYBMUJFWSA-N 0 2 410.231 2.991 20 30 HFEDLN N#C[C@H](C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1cnc2ccccc2n1 ZINC000792102395 1077696849 /nfs/dbraw/zinc/69/68/49/1077696849.db2.gz FARZKNIZUOIRSH-HOCLYGCPSA-N 0 2 414.421 2.630 20 30 HFEDLN O=C(CC1SC(=Nc2ccc(F)cc2F)N(CCC2(O)CCC2)C1=O)NC1CC1 ZINC000790016703 1077914317 /nfs/dbraw/zinc/91/43/17/1077914317.db2.gz PHYMQNMHGCXAKO-MRXNPFEDSA-N 0 2 423.485 2.870 20 30 HFEDLN O=C(C[C@H]1SC(=Nc2ccc(F)cc2F)N(CCC2(O)CCC2)C1=O)NC1CC1 ZINC000790016703 1077914318 /nfs/dbraw/zinc/91/43/18/1077914318.db2.gz PHYMQNMHGCXAKO-MRXNPFEDSA-N 0 2 423.485 2.870 20 30 HFEDLN C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](CCC)C(=O)OCC)cc2[nH]c1=S ZINC000790263562 1077989631 /nfs/dbraw/zinc/98/96/31/1077989631.db2.gz OUALOZZQYCRKRG-CQSZACIVSA-N 0 2 403.504 2.580 20 30 HFEDLN CNC(=O)CC1SC(=Nc2cc(Cl)ccc2OC)N(Cc2ccon2)C1=O ZINC000792779184 1077999138 /nfs/dbraw/zinc/99/91/38/1077999138.db2.gz CENRNKLYCAAESG-CQSZACIVSA-N 0 2 408.867 2.604 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2cc(Cl)ccc2OC)N(Cc2ccon2)C1=O ZINC000792779184 1077999142 /nfs/dbraw/zinc/99/91/42/1077999142.db2.gz CENRNKLYCAAESG-CQSZACIVSA-N 0 2 408.867 2.604 20 30 HFEDLN CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2cc(NC(C)=O)ccc2O)C1=O ZINC000793985874 1078357123 /nfs/dbraw/zinc/35/71/23/1078357123.db2.gz FRTGACASUFHJMG-HXUWFJFHSA-N 0 2 404.467 2.666 20 30 HFEDLN C=CCn1c(=O)c2ccc(C(=O)NCc3cccc(NC(=O)OC)c3)cc2[nH]c1=S ZINC000804609032 1078654833 /nfs/dbraw/zinc/65/48/33/1078654833.db2.gz JRKWPDJDURDPPD-UHFFFAOYSA-N 0 2 424.482 2.980 20 30 HFEDLN CCOC(=O)c1ncccc1NS(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000788543786 1077195328 /nfs/dbraw/zinc/19/53/28/1077195328.db2.gz DKEMQSAGJCWKRA-UHFFFAOYSA-N 0 2 410.249 2.693 20 30 HFEDLN CNC(=O)CC1SC(=Nc2cccc(Cl)c2)N(CCOC(F)(F)F)C1=O ZINC000788798887 1077291488 /nfs/dbraw/zinc/29/14/88/1077291488.db2.gz OBJMAJHYWUNMOL-LLVKDONJSA-N 0 2 409.817 2.944 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2cccc(Cl)c2)N(CCOC(F)(F)F)C1=O ZINC000788798887 1077291495 /nfs/dbraw/zinc/29/14/95/1077291495.db2.gz OBJMAJHYWUNMOL-LLVKDONJSA-N 0 2 409.817 2.944 20 30 HFEDLN CNC(=O)CC1SC(=Nc2cc(C)ccc2F)N(CCOC(F)(F)F)C1=O ZINC000788800223 1077291939 /nfs/dbraw/zinc/29/19/39/1077291939.db2.gz KCXIVLPWRUKWER-GFCCVEGCSA-N 0 2 407.389 2.738 20 30 HFEDLN CNC(=O)C[C@H]1SC(=Nc2cc(C)ccc2F)N(CCOC(F)(F)F)C1=O ZINC000788800223 1077291944 /nfs/dbraw/zinc/29/19/44/1077291944.db2.gz KCXIVLPWRUKWER-GFCCVEGCSA-N 0 2 407.389 2.738 20 30 HFEDLN O=C(CC1SC(=Nc2ccc(F)cc2)N(CCOC(F)(F)F)C1=O)NC1CC1 ZINC000788799937 1077291986 /nfs/dbraw/zinc/29/19/86/1077291986.db2.gz SQMIOQRTIPGBCB-CYBMUJFWSA-N 0 2 419.400 2.962 20 30 HFEDLN O=C(C[C@H]1SC(=Nc2ccc(F)cc2)N(CCOC(F)(F)F)C1=O)NC1CC1 ZINC000788799937 1077291992 /nfs/dbraw/zinc/29/19/92/1077291992.db2.gz SQMIOQRTIPGBCB-CYBMUJFWSA-N 0 2 419.400 2.962 20 30 HFEDLN CCn1cc(N=C2SC(CC(=O)NC)C(=O)N2CC(F)(F)c2ccccc2)cn1 ZINC000788801032 1077292686 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