smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+]1CCC[C@H]1CN(C)/C(=C/C#N)c1ccc([N+](=O)[O-])cc1 ZINC000177364889 266145139 /nfs/dbraw/zinc/14/51/39/266145139.db2.gz AWSPPZLTURCBNR-KFXAOSDLSA-N 1 1 314.389 2.875 20 50 DFGDMO C[C@@H]1CCC[N@@H+](CCNC(=O)/C(C#N)=C\c2ccc(F)cc2)C1 ZINC000182201614 267014803 /nfs/dbraw/zinc/01/48/03/267014803.db2.gz SXAUIFYPOBNGFZ-VQCBNXJZSA-N 1 1 315.392 2.581 20 50 DFGDMO C[C@@H]1C[C@H](N(C)C(=O)/C(C#N)=C\c2ccc(F)cc2)CC[N@H+]1C ZINC000183323566 267089943 /nfs/dbraw/zinc/08/99/43/267089943.db2.gz WHFSQBQNVQXTGT-CWVUYVHYSA-N 1 1 315.392 2.674 20 50 DFGDMO CCO/C=C(/C#N)C(=O)Nc1ccc(C[NH+](C)C)c(Cl)c1 ZINC000490700395 267100285 /nfs/dbraw/zinc/10/02/85/267100285.db2.gz VHNPTOMJKVOQOG-BENRWUELSA-N 1 1 307.781 2.784 20 50 DFGDMO C[C@H]1CCC[N@@H+](CCNC(=O)/C(C#N)=C\c2ccc(F)cc2)C1 ZINC000182201631 267213595 /nfs/dbraw/zinc/21/35/95/267213595.db2.gz 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ZINC000195320722 267051000 /nfs/dbraw/zinc/05/10/00/267051000.db2.gz IOWKWKOUCBYYSJ-CWHRRXKNSA-N 1 1 317.408 2.731 20 50 DFGDMO CCO/C=C(/C#N)C(=O)N1CCC[N@@H+](CC2CCCCC2)CC1 ZINC000490753459 267077877 /nfs/dbraw/zinc/07/78/77/267077877.db2.gz KBXUMCRCIULCGD-ICFOKQHNSA-N 1 1 319.449 2.545 20 50 DFGDMO CCO/C=C(\C#N)C(=O)Nc1ccc(-n2c[nH+]c(C)c2C)cc1 ZINC000491053267 267109423 /nfs/dbraw/zinc/10/94/23/267109423.db2.gz XZAMAFBPTLCICJ-GXDHUFHOSA-N 1 1 310.357 2.872 20 50 DFGDMO C[N@H+]1CCC[C@@H](CCNC(=O)/C(C#N)=C/c2ccc(F)cc2)C1 ZINC000491102402 267334322 /nfs/dbraw/zinc/33/43/22/267334322.db2.gz HRHWAKXNVBSRPQ-KFXIKWRMSA-N 1 1 315.392 2.581 20 50 DFGDMO C[C@H]1C[N@H+](C2CCN(/C(=C/C#N)c3ccccc3)CC2)CCO1 ZINC000078688718 398980604 /nfs/dbraw/zinc/98/06/04/398980604.db2.gz VFBQCXJPOQXKEM-QHBNVQQXSA-N 1 1 311.429 2.736 20 50 DFGDMO CC[N@H+]1CCC[C@H]1CN(C)/C(=C/C#N)c1cccc([N+](=O)[O-])c1 ZINC000267417014 266144641 /nfs/dbraw/zinc/14/46/41/266144641.db2.gz VKWIEEGNHXILNO-UWNXQOIWSA-N 1 1 314.389 2.875 20 50 DFGDMO CC[N@H+]1CCC[C@@H]1CN(C)/C(=C/C#N)c1ccc([N+](=O)[O-])cc1 ZINC000177364875 266146148 /nfs/dbraw/zinc/14/61/48/266146148.db2.gz AWSPPZLTURCBNR-FCNRDGCESA-N 1 1 314.389 2.875 20 50 DFGDMO C[C@@H]1C[N@H+](C2CCOCC2)CCN1/C(=C/C#N)c1ccccc1 ZINC000278640985 267044792 /nfs/dbraw/zinc/04/47/92/267044792.db2.gz LNMJZHWPZZETFY-HZSTWWNRSA-N 1 1 311.429 2.736 20 50 DFGDMO CCC[N@H+]1CCC[C@H]1CNC(=O)/C(C#N)=C/c1ccc(F)cc1 ZINC000490940189 267018661 /nfs/dbraw/zinc/01/86/61/267018661.db2.gz IEWGQOHOVZPGFL-JMPLCFMRSA-N 1 1 315.392 2.723 20 50 DFGDMO CCO/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C[NH+](C)C)c1 ZINC000490877495 267100250 /nfs/dbraw/zinc/10/02/50/267100250.db2.gz MFTJQJYHIFZRBW-BENRWUELSA-N 1 1 307.781 2.784 20 50 DFGDMO CC[C@@H]1CN(/C(=C/C#N)c2ccccc2)C[C@@H]1[NH+]1CCOCC1 ZINC000378171227 266372991 /nfs/dbraw/zinc/37/29/91/266372991.db2.gz PWUVRHMSPVPOTN-NPYCPTJNSA-N 1 1 311.429 2.594 20 50 DFGDMO C[C@@H]1CN(/C(=C/C#N)c2ccccc2)CC[N@@H+]1C1CCN(C)CC1 ZINC000371695921 267033879 /nfs/dbraw/zinc/03/38/79/267033879.db2.gz ZJOYRFVQWKYOHV-UZHQLRPZSA-N 1 1 324.472 2.651 20 50 DFGDMO N#C/C=C(\c1ccccc1)N1CCCC[C@@H]1C[NH+]1CCOCC1 ZINC000157022955 267920406 /nfs/dbraw/zinc/92/04/06/267920406.db2.gz BQPTZLZTRRFMOF-KDCXGNEQSA-N 1 1 311.429 2.738 20 50 DFGDMO N#Cc1ccc(NNC(=O)[C@H]2CCC[N@H+]2Cc2ccccc2)cc1 ZINC000155714857 268160769 /nfs/dbraw/zinc/16/07/69/268160769.db2.gz IIANIHSADJPWSB-GOSISDBHSA-N 1 1 320.396 2.666 20 50 DFGDMO CCCC[N@@H+](C)C[C@H](C)NC(=O)/C(C#N)=C\c1ccc(O)cc1 ZINC000292582855 266029426 /nfs/dbraw/zinc/02/94/26/266029426.db2.gz GRTWHDNQBDOEPN-HNDQUVLASA-N 1 1 315.417 2.536 20 50 DFGDMO CC(C)[C@H]1CN(C(=O)/C(C#N)=C\c2ccc(F)cc2)CC[N@H+]1C ZINC000491087317 266957622 /nfs/dbraw/zinc/95/76/22/266957622.db2.gz WXCAWHPEJPROLQ-XBNGYDHASA-N 1 1 315.392 2.531 20 50 DFGDMO N#Cc1ccc(NC(=O)CC[N@@H+]2CC=C(C#N)CC2)cc1Cl ZINC000299723472 268137192 /nfs/dbraw/zinc/13/71/92/268137192.db2.gz SZMKMIDPMSYFBO-UHFFFAOYSA-N 1 1 314.776 2.696 20 50 DFGDMO CC[N@@H+](C)C[C@H]1CCN(/C(=C/C#N)c2ccc([N+](=O)[O-])cc2)C1 ZINC000177356388 266101146 /nfs/dbraw/zinc/10/11/46/266101146.db2.gz NNIUBJVMJWVSOQ-CNGOAVBNSA-N 1 1 314.389 2.733 20 50 DFGDMO Cc1cccc(NCCNC(=O)/C(C#N)=C/c2ccc(F)cc2)[nH+]1 ZINC000490844399 270002518 /nfs/dbraw/zinc/00/25/18/270002518.db2.gz QABOMYPXQYSPNU-RVDMUPIBSA-N 1 1 324.359 2.664 20 50 DFGDMO CC[N@H+]1CCC[C@H]1CN(C)C(=O)/C(C#N)=C\c1ccc(F)cc1 ZINC000183429742 266145952 /nfs/dbraw/zinc/14/59/52/266145952.db2.gz CIUOPMRMXHBUDB-HKBKRHGFSA-N 1 1 315.392 2.675 20 50 DFGDMO CCO/C=C(\C#N)C(=O)Nc1ccc(Cl)c(C[NH+](C)C)c1 ZINC000281584226 266233739 /nfs/dbraw/zinc/23/37/39/266233739.db2.gz MFTJQJYHIFZRBW-ZRDIBKRKSA-N 1 1 307.781 2.784 20 50 DFGDMO N#Cc1ccc(NNC(=O)[C@@H]2C[C@@H]3CCCC[N@H+]3C2)cc1Cl ZINC000364973258 268159395 /nfs/dbraw/zinc/15/93/95/268159395.db2.gz ZINLXYZRJNFQCL-OCCSQVGLSA-N 1 1 318.808 2.529 20 50 DFGDMO CC[N@H+]1CCC[C@@H]1CN(C)C(=O)/C(C#N)=C\c1ccc(F)cc1 ZINC000183429721 266145285 /nfs/dbraw/zinc/14/52/85/266145285.db2.gz CIUOPMRMXHBUDB-JBXOJTMHSA-N 1 1 315.392 2.675 20 50 DFGDMO CCO/C=C(/C#N)C(=O)NCc1ccccc1C[N@@H+](C)C(C)C ZINC000158998305 266179751 /nfs/dbraw/zinc/17/97/51/266179751.db2.gz GOSNPEWAQBWYFZ-LGMDPLHJSA-N 1 1 315.417 2.587 20 50 DFGDMO C[N@H+]1CCCC[C@H]1CN1CCN(/C(=C/C#N)c2ccccc2)CC1 ZINC000175439819 266585807 /nfs/dbraw/zinc/58/58/07/266585807.db2.gz HWULDODBHCBMBU-LKQKOTCASA-N 1 1 324.472 2.653 20 50 DFGDMO Cc1cccc(NCCNC(=O)/C(C#N)=C\c2ccc(F)cc2)[nH+]1 ZINC000490844398 270002443 /nfs/dbraw/zinc/00/24/43/270002443.db2.gz QABOMYPXQYSPNU-PTNGSMBKSA-N 1 1 324.359 2.664 20 50 DFGDMO CC[N@@H+](C)C[C@H]1CCN(C(=O)/C(C#N)=C\c2ccc(F)cc2)C1 ZINC000183387275 266101369 /nfs/dbraw/zinc/10/13/69/266101369.db2.gz DYHHXQCTWGXYHQ-CCAPLTMGSA-N 1 1 315.392 2.533 20 50 DFGDMO C[N@H+]1CC[C@@H](CNC=C(C#N)C#N)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000134444569 266596713 /nfs/dbraw/zinc/59/67/13/266596713.db2.gz IWSMJYBULXDSFP-BBRMVZONSA-N 1 1 318.783 2.993 20 50 DFGDMO C[C@H]1CCCC[N@H+]1CCNC(=O)/C(C#N)=C\c1ccc(F)cc1 ZINC000182201085 267211990 /nfs/dbraw/zinc/21/19/90/267211990.db2.gz GQDNFHMPWQTBGS-QXPQOBGOSA-N 1 1 315.392 2.723 20 50 DFGDMO ICC[N@@H+]1CCC=C(c2ccco2)C1 ZINC000285444039 370687609 /nfs/dbraw/zinc/68/76/09/370687609.db2.gz XUWNMCRULBTIAS-UHFFFAOYSA-N 1 1 303.143 2.804 20 50 DFGDMO ICC[N@H+]1CCC=C(c2ccco2)C1 ZINC000285444039 370687613 /nfs/dbraw/zinc/68/76/13/370687613.db2.gz XUWNMCRULBTIAS-UHFFFAOYSA-N 1 1 303.143 2.804 20 50 DFGDMO C[C@@H]1C[N@H+](C2CCN(/C(=C/C#N)c3ccccc3)CC2)CCO1 ZINC000078688714 398980784 /nfs/dbraw/zinc/98/07/84/398980784.db2.gz VFBQCXJPOQXKEM-HZSTWWNRSA-N 1 1 311.429 2.736 20 50 DFGDMO COc1cc[nH+]c(N2CCN(/C(=C/C#N)c3ccccc3)CC2)c1 ZINC000079320778 399034466 /nfs/dbraw/zinc/03/44/66/399034466.db2.gz ABNCJIGLNBZHCP-CNHKJKLMSA-N 1 1 320.396 2.777 20 50 DFGDMO CC[N@@H+](C)C[C@@H]1CCN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C1 ZINC000490839755 267051508 /nfs/dbraw/zinc/05/15/08/267051508.db2.gz DYHHXQCTWGXYHQ-BMANGOCTSA-N 1 1 315.392 2.533 20 50 DFGDMO C[C@@H]1C[C@@H](N(C)C(=O)/C(C#N)=C\c2ccc(F)cc2)CC[N@H+]1C ZINC000183323601 267077008 /nfs/dbraw/zinc/07/70/08/267077008.db2.gz WHFSQBQNVQXTGT-URBNMHANSA-N 1 1 315.392 2.674 20 50 DFGDMO N#Cc1ccc(NNC(=O)[C@@H]2C[C@H]3CCCC[N@H+]3C2)cc1Cl ZINC000364973263 268159456 /nfs/dbraw/zinc/15/94/56/268159456.db2.gz ZINLXYZRJNFQCL-TZMCWYRMSA-N 1 1 318.808 2.529 20 50 DFGDMO CC(C)(C)OC(=O)NN=C1CC[NH+](Cc2ccccn2)CC1 ZINC000043911243 398632948 /nfs/dbraw/zinc/63/29/48/398632948.db2.gz WEEBIHPTRNCPSH-UHFFFAOYSA-N 1 1 304.394 2.558 20 50 DFGDMO CC[N@H+]1CCC[C@@H]1CN(C)/C(=C/C#N)c1cccc([N+](=O)[O-])c1 ZINC000267417012 266144942 /nfs/dbraw/zinc/14/49/42/266144942.db2.gz VKWIEEGNHXILNO-BRMCRPDNSA-N 1 1 314.389 2.875 20 50 DFGDMO C[NH+]1CCN([C@@H]2CCCCN(/C(=C/C#N)c3ccccc3)C2)CC1 ZINC000182890556 266592661 /nfs/dbraw/zinc/59/26/61/266592661.db2.gz NENFOPPMKIQZIJ-DKLCPLSMSA-N 1 1 324.472 2.653 20 50 DFGDMO CCO/C=C(/C#N)C(=O)Nc1cccc(CC[N@@H+](C)C2CC2)c1 ZINC000490811478 267102375 /nfs/dbraw/zinc/10/23/75/267102375.db2.gz FYWPTLZEDNBWPT-SQFISAMPSA-N 1 1 313.401 2.706 20 50 DFGDMO CCO/C=C(\C#N)C(=O)Nc1ccc(C[NH+](C)C)c(Cl)c1 ZINC000280327422 266233221 /nfs/dbraw/zinc/23/32/21/266233221.db2.gz VHNPTOMJKVOQOG-ZRDIBKRKSA-N 1 1 307.781 2.784 20 50 DFGDMO CC[C@@H]1CN(/C(=C/C#N)c2ccccc2)C[C@H]1[NH+]1CCOCC1 ZINC000378171230 266373084 /nfs/dbraw/zinc/37/30/84/266373084.db2.gz PWUVRHMSPVPOTN-VSITXXHVSA-N 1 1 311.429 2.594 20 50 DFGDMO N#Cc1ccc(NNC(=O)[C@H]2C[C@@H]3CCCC[N@H+]3C2)cc1Cl ZINC000364973257 268161889 /nfs/dbraw/zinc/16/18/89/268161889.db2.gz ZINLXYZRJNFQCL-JSGCOSHPSA-N 1 1 318.808 2.529 20 50 DFGDMO CCO/C=C(\C#N)C(=O)Nc1cccc(CC[N@@H+](C)C2CC2)c1 ZINC000490811477 267110782 /nfs/dbraw/zinc/11/07/82/267110782.db2.gz FYWPTLZEDNBWPT-FYWRMAATSA-N 1 1 313.401 2.706 20 50 DFGDMO CN(C)c1cc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)cc[nH+]1 ZINC000490839856 267292993 /nfs/dbraw/zinc/29/29/93/267292993.db2.gz FJHFIJCNPMVYBI-UKTHLTGXSA-N 1 1 310.332 2.832 20 50 DFGDMO N#C/C(=C/c1ccc(F)cc1)C(=O)NCc1c[nH+]c2n1CCCC2 ZINC000490941194 268138486 /nfs/dbraw/zinc/13/84/86/268138486.db2.gz KKYIGBOPDKMIBX-ZROIWOOFSA-N 1 1 324.359 2.582 20 50 DFGDMO CC[N@@H+](C)C[C@H]1CCN(/C(=C/C#N)c2cccc([N+](=O)[O-])c2)C1 ZINC000267406487 266100946 /nfs/dbraw/zinc/10/09/46/266100946.db2.gz SBAGOTDPIUZCCL-BYNSURFDSA-N 1 1 314.389 2.733 20 50 DFGDMO C[C@@H]1CCCC[N@H+]1CCNC(=O)/C(C#N)=C\c1ccc(F)cc1 ZINC000182201068 267010019 /nfs/dbraw/zinc/01/00/19/267010019.db2.gz GQDNFHMPWQTBGS-IZCBMXNHSA-N 1 1 315.392 2.723 20 50 DFGDMO N#Cc1ccc(NNC(=O)[C@@H]2CCC[N@H+]2Cc2ccccc2)cc1 ZINC000155714962 268159382 /nfs/dbraw/zinc/15/93/82/268159382.db2.gz IIANIHSADJPWSB-SFHVURJKSA-N 1 1 320.396 2.666 20 50 DFGDMO CCC[N@H+]1CCC[C@H]1CNC(=O)/C(C#N)=C\c1ccc(F)cc1 ZINC000490940188 267019806 /nfs/dbraw/zinc/01/98/06/267019806.db2.gz IEWGQOHOVZPGFL-HKBKRHGFSA-N 1 1 315.392 2.723 20 50 DFGDMO CC[N@@H+](CCNC(=O)/C(C#N)=C/c1ccc(F)cc1)C(C)C ZINC000490877971 267064194 /nfs/dbraw/zinc/06/41/94/267064194.db2.gz NERWTCFGIODSGI-RVDMUPIBSA-N 1 1 303.381 2.579 20 50 DFGDMO CC[N@@H+](CCNC(=O)/C(C#N)=C\c1ccc(F)cc1)C(C)C ZINC000490877970 267064841 /nfs/dbraw/zinc/06/48/41/267064841.db2.gz NERWTCFGIODSGI-PTNGSMBKSA-N 1 1 303.381 2.579 20 50 DFGDMO CC[N@@H+](C)C[C@H]1CCN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C1 ZINC000490839756 267051517 /nfs/dbraw/zinc/05/15/17/267051517.db2.gz DYHHXQCTWGXYHQ-VGVSSDJJSA-N 1 1 315.392 2.533 20 50 DFGDMO CN(C)c1cc(NC(=O)/C(C#N)=C\c2ccc(F)cc2)cc[nH+]1 ZINC000490839855 267292903 /nfs/dbraw/zinc/29/29/03/267292903.db2.gz FJHFIJCNPMVYBI-LCYFTJDESA-N 1 1 310.332 2.832 20 50 DFGDMO N#Cc1ccc(NNC(=O)[C@@H]2CC[N@H+](C3CCCCC3)C2)cc1 ZINC000155645882 268160359 /nfs/dbraw/zinc/16/03/59/268160359.db2.gz UOEXOSGDXJZPBJ-OAHLLOKOSA-N 1 1 312.417 2.656 20 50 DFGDMO C[N@H+]1CCC[C@@H](CCNC(=O)/C(C#N)=C\c2ccc(F)cc2)C1 ZINC000491102400 267334498 /nfs/dbraw/zinc/33/44/98/267334498.db2.gz HRHWAKXNVBSRPQ-CNYBTUBUSA-N 1 1 315.392 2.581 20 50 DFGDMO 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