smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCNC(=O)/C(C#N)=C/c1cc(-n2cc[nH+]c2)cs1 ZINC000490871657 267007141 /nfs/dbraw/zinc/00/71/41/267007141.db2.gz AKGKELXQRXMJQJ-KPKJPENVSA-N 1 2 300.387 2.757 20 50 DFGDLO CCCCCCNC(=O)/C(C#N)=C/c1c[nH+]c2ccc(C#N)cn12 ZINC000172522601 266024731 /nfs/dbraw/zinc/02/47/31/266024731.db2.gz WLWUZBCESKQKGS-OQLLNIDSSA-N 1 2 321.384 2.809 20 50 DFGDLO CCO/C=C(/C#N)C(=O)NCc1ccc2c(c1)[nH+]c(C)n2C1CC1 ZINC000491176160 267091329 /nfs/dbraw/zinc/09/13/29/267091329.db2.gz NVNYCLLHDNTAJG-KAMYIIQDSA-N 1 2 324.384 2.740 20 50 DFGDLO Cc1cc(F)ccc1N1CCC[C@H]([N@H+]2CC=C(C#N)CC2)C1=O ZINC000378543092 267330954 /nfs/dbraw/zinc/33/09/54/267330954.db2.gz VWAYFYXTIJWKNA-KRWDZBQOSA-N 1 2 313.376 2.785 20 50 DFGDLO Cc1cc(F)ccc1N1CCC[C@H]([N@@H+]2CC=C(C#N)CC2)C1=O ZINC000378543092 267330956 /nfs/dbraw/zinc/33/09/56/267330956.db2.gz VWAYFYXTIJWKNA-KRWDZBQOSA-N 1 2 313.376 2.785 20 50 DFGDLO CCO/C=C(/C#N)C(=O)Nc1ccc2c(c1)[nH+]c(C1CC1)n2C ZINC000162138937 266185492 /nfs/dbraw/zinc/18/54/92/266185492.db2.gz CIJXMGXSIRMVPE-BENRWUELSA-N 1 2 310.357 2.833 20 50 DFGDLO C[C@H](C(=O)Nc1cccc2ncccc21)[N@H+]1CC=C(C#N)CC1 ZINC000272677214 267140822 /nfs/dbraw/zinc/14/08/22/267140822.db2.gz RGVFRJDONOKGRC-CYBMUJFWSA-N 1 2 306.369 2.717 20 50 DFGDLO C[C@H](C(=O)Nc1cccc2ncccc21)[N@@H+]1CC=C(C#N)CC1 ZINC000272677214 267140824 /nfs/dbraw/zinc/14/08/24/267140824.db2.gz RGVFRJDONOKGRC-CYBMUJFWSA-N 1 2 306.369 2.717 20 50 DFGDLO Cc1ccc2[nH+]c(/C=C(/C#N)C(=O)Nc3nccs3)cn2c1 ZINC000491161677 268047294 /nfs/dbraw/zinc/04/72/94/268047294.db2.gz PFHALFOSZIEWLW-WDZFZDKYSA-N 1 2 309.354 2.645 20 50 DFGDLO CCCCNC(=O)/C(C#N)=C/c1ccc(N(C)C(C)C)[nH+]c1 ZINC000491046559 267006813 /nfs/dbraw/zinc/00/68/13/267006813.db2.gz HIPVPZCFVQBISA-XNTDXEJSSA-N 1 2 300.406 2.749 20 50 DFGDLO Cc1ccc2[nH+]c(/C=C(/C#N)C(=O)NC3CCCCC3)cn2c1 ZINC000490943532 268047724 /nfs/dbraw/zinc/04/77/24/268047724.db2.gz RZKFYUQIXSZXLO-ZROIWOOFSA-N 1 2 308.385 2.999 20 50 DFGDLO Cc1cn2cc(NC(=O)/C(C#N)=C/c3ccc(O)cc3)ccc2[nH+]1 ZINC000491012394 268070711 /nfs/dbraw/zinc/07/07/11/268070711.db2.gz RALNHZHCXFICNC-RIYZIHGNSA-N 1 2 318.336 2.894 20 50 DFGDLO CC(C)CNC(=O)/C(C#N)=C\c1cc(-n2cc[nH+]c2)cs1 ZINC000490874547 269609479 /nfs/dbraw/zinc/60/94/79/269609479.db2.gz GSUXDFQQZDYBMZ-XGICHPGQSA-N 1 2 300.387 2.613 20 50 DFGDLO CCCS(=O)(=O)/C(C#N)=C\c1ccc(N(C)C(C)C)[nH+]c1 ZINC000191341629 266063164 /nfs/dbraw/zinc/06/31/64/266063164.db2.gz PPSKRDSSWXAHMO-ZROIWOOFSA-N 1 2 307.419 2.615 20 50 DFGDLO C[C@@H]1C[NH+]=C(N2CCN(/C(=C/C#N)c3ccccc3)CC2)S1 ZINC000175791275 267068863 /nfs/dbraw/zinc/06/88/63/267068863.db2.gz UHQHNRSWENKNBK-OUAKBRRNSA-N 1 2 312.442 2.660 20 50 DFGDLO CC[C@@H]1c2ccsc2CCN1C(=O)C[N@H+]1CC=C(C#N)CC1 ZINC000360020072 266389321 /nfs/dbraw/zinc/38/93/21/266389321.db2.gz KIVUUBYJSPGXNW-OAHLLOKOSA-N 1 2 315.442 2.740 20 50 DFGDLO CC[C@@H]1c2ccsc2CCN1C(=O)C[N@@H+]1CC=C(C#N)CC1 ZINC000360020072 266389323 /nfs/dbraw/zinc/38/93/23/266389323.db2.gz KIVUUBYJSPGXNW-OAHLLOKOSA-N 1 2 315.442 2.740 20 50 DFGDLO Cc1cccc(CNC(=O)/C(C#N)=C\c2cccc3[nH+]ccn32)c1 ZINC000490701203 268053047 /nfs/dbraw/zinc/05/30/47/268053047.db2.gz WNAVKQWXHYPMDV-WJDWOHSUSA-N 1 2 316.364 2.866 20 50 DFGDLO N#C/C(=C/c1ccc(F)cc1)C(=O)NCc1cn2ccccc2[nH+]1 ZINC000490839301 268138284 /nfs/dbraw/zinc/13/82/84/268138284.db2.gz CXUDGKHIFIRKGV-ZROIWOOFSA-N 1 2 320.327 2.697 20 50 DFGDLO N#C/C(=C/c1ccc(F)cc1)C(=O)NCc1ccn2cc[nH+]c2c1 ZINC000490839369 268138564 /nfs/dbraw/zinc/13/85/64/268138564.db2.gz DBLAPDGVOBGCSZ-DHDCSXOGSA-N 1 2 320.327 2.697 20 50 DFGDLO CCN(C(=O)C[N@H+]1CC=C(C#N)CC1)[C@@H](C)c1ccc(F)cc1 ZINC000272690842 266094299 /nfs/dbraw/zinc/09/42/99/266094299.db2.gz UKIUCGNGYJLQFL-AWEZNQCLSA-N 1 2 315.392 2.891 20 50 DFGDLO CCN(C(=O)C[N@@H+]1CC=C(C#N)CC1)[C@@H](C)c1ccc(F)cc1 ZINC000272690842 266094302 /nfs/dbraw/zinc/09/43/02/266094302.db2.gz UKIUCGNGYJLQFL-AWEZNQCLSA-N 1 2 315.392 2.891 20 50 DFGDLO CCN(C)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)c[nH+]1 ZINC000490969763 267051955 /nfs/dbraw/zinc/05/19/55/267051955.db2.gz FRHWLKGTJUVTQF-BOPFTXTBSA-N 1 2 320.396 2.761 20 50 DFGDLO CCOc1ccc(C=C(C#N)C(=O)NNc2[nH+]cccc2C)cc1 ZINC000491132124 267161513 /nfs/dbraw/zinc/16/15/13/267161513.db2.gz MQLLCYQGQUBUNM-RVDMUPIBSA-N 1 2 322.368 2.839 20 50 DFGDLO Cc1cccc2[nH+]cc(/C=C(\C#N)C(=O)NC3CCCCC3)n21 ZINC000490725429 268059569 /nfs/dbraw/zinc/05/95/69/268059569.db2.gz GXKFLDGPICSSGW-GXDHUFHOSA-N 1 2 308.385 2.999 20 50 DFGDLO Cc1cn2cc(NC(=O)/C(C#N)=C\c3ccc(O)cc3)ccc2[nH+]1 ZINC000491012395 268070869 /nfs/dbraw/zinc/07/08/69/268070869.db2.gz RALNHZHCXFICNC-ZSOIEALJSA-N 1 2 318.336 2.894 20 50 DFGDLO N#C/C(=C/c1[nH+]ccn1Cc1ccccc1)C(=O)NC1CCCC1 ZINC000490639648 268145546 /nfs/dbraw/zinc/14/55/46/268145546.db2.gz XONFWBQCRGAIOB-VBKFSLOCSA-N 1 2 320.396 2.897 20 50 DFGDLO C[C@@H](c1ccc(F)cc1)N1CC[C@H]([N@H+]2CC=C(C#N)CC2)C1=O ZINC000293836383 267002148 /nfs/dbraw/zinc/00/21/48/267002148.db2.gz QDQYMNKUPJUUJQ-GUYCJALGSA-N 1 2 313.376 2.643 20 50 DFGDLO C[C@@H](c1ccc(F)cc1)N1CC[C@H]([N@@H+]2CC=C(C#N)CC2)C1=O ZINC000293836383 267002151 /nfs/dbraw/zinc/00/21/51/267002151.db2.gz QDQYMNKUPJUUJQ-GUYCJALGSA-N 1 2 313.376 2.643 20 50 DFGDLO CCCCNC(=O)/C(C#N)=C\c1c[nH+]c2ccc(Cl)cn12 ZINC000490663421 267008440 /nfs/dbraw/zinc/00/84/40/267008440.db2.gz JNYFXFTZDVQTNB-XFFZJAGNSA-N 1 2 302.765 2.811 20 50 DFGDLO CCN(C)c1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)c[nH+]1 ZINC000491102190 267052463 /nfs/dbraw/zinc/05/24/63/267052463.db2.gz HAVDKSSWEURVLM-PTNGSMBKSA-N 1 2 312.417 2.894 20 50 DFGDLO C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@H+]1CC=C(C#N)CC1 ZINC000272620199 267135662 /nfs/dbraw/zinc/13/56/62/267135662.db2.gz IRFLFIACUDJRJR-LLVKDONJSA-N 1 2 321.327 2.771 20 50 DFGDLO C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@@H+]1CC=C(C#N)CC1 ZINC000272620199 267135663 /nfs/dbraw/zinc/13/56/63/267135663.db2.gz IRFLFIACUDJRJR-LLVKDONJSA-N 1 2 321.327 2.771 20 50 DFGDLO CCCCNC(=O)/C(C#N)=C\c1ccc(N(C)C(C)C)[nH+]c1 ZINC000190232964 266034493 /nfs/dbraw/zinc/03/44/93/266034493.db2.gz HIPVPZCFVQBISA-GDNBJRDFSA-N 1 2 300.406 2.749 20 50 DFGDLO C[C@H](C(=O)N1CCC[C@H]1c1cccs1)[N@H+]1CC=C(C#N)CC1 ZINC000371568276 267127434 /nfs/dbraw/zinc/12/74/34/267127434.db2.gz HXTNGXVBGBIUDV-HIFRSBDPSA-N 1 2 315.442 2.956 20 50 DFGDLO C[C@H](C(=O)N1CCC[C@H]1c1cccs1)[N@@H+]1CC=C(C#N)CC1 ZINC000371568276 267127436 /nfs/dbraw/zinc/12/74/36/267127436.db2.gz HXTNGXVBGBIUDV-HIFRSBDPSA-N 1 2 315.442 2.956 20 50 DFGDLO CN(C)c1[nH+]cccc1CNC(=O)/C(C#N)=C/c1ccc(F)cc1 ZINC000490838281 267295294 /nfs/dbraw/zinc/29/52/94/267295294.db2.gz AGNSQSXQGCAFOO-XNTDXEJSSA-N 1 2 324.359 2.510 20 50 DFGDLO N#CC1=CC[N@H+](CC(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000272651982 267937371 /nfs/dbraw/zinc/93/73/71/267937371.db2.gz NEJFXUCXZZPWFQ-UHFFFAOYSA-N 1 2 323.440 2.623 20 50 DFGDLO N#CC1=CC[N@@H+](CC(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000272651982 267937372 /nfs/dbraw/zinc/93/73/72/267937372.db2.gz NEJFXUCXZZPWFQ-UHFFFAOYSA-N 1 2 323.440 2.623 20 50 DFGDLO N#C/C(=C/c1c[nH+]c2ccc(Cl)cn12)C(=O)NC1CCCC1 ZINC000490664030 268144981 /nfs/dbraw/zinc/14/49/81/268144981.db2.gz NLLQCNKHSTXWIX-XFFZJAGNSA-N 1 2 314.776 2.953 20 50 DFGDLO C[C@H](c1ccc(F)cc1)N1CC[C@H]([N@H+]2CC=C(C#N)CC2)C1=O ZINC000293836379 267207959 /nfs/dbraw/zinc/20/79/59/267207959.db2.gz QDQYMNKUPJUUJQ-DYVFJYSZSA-N 1 2 313.376 2.643 20 50 DFGDLO C[C@H](c1ccc(F)cc1)N1CC[C@H]([N@@H+]2CC=C(C#N)CC2)C1=O ZINC000293836379 267207963 /nfs/dbraw/zinc/20/79/63/267207963.db2.gz QDQYMNKUPJUUJQ-DYVFJYSZSA-N 1 2 313.376 2.643 20 50 DFGDLO N#C/C=C(/c1cccc([N+](=O)[O-])c1)N1CCC(n2cc[nH+]c2)CC1 ZINC000267371415 267917574 /nfs/dbraw/zinc/91/75/74/267917574.db2.gz KNFPSJHLXXDLDS-INGKJJEOSA-N 1 2 323.356 2.993 20 50 DFGDLO Cc1cccc2[nH+]cc(/C=C(/C#N)C(=O)NC3CCCCC3)n21 ZINC000490725430 268060353 /nfs/dbraw/zinc/06/03/53/268060353.db2.gz GXKFLDGPICSSGW-UVTDQMKNSA-N 1 2 308.385 2.999 20 50 DFGDLO N#C/C(=C\c1cc(-n2cc[nH+]c2)cs1)C(=O)NC1CCCC1 ZINC000490876729 268146428 /nfs/dbraw/zinc/14/64/28/268146428.db2.gz KTXAALIKTPIUQS-KPKJPENVSA-N 1 2 312.398 2.900 20 50 DFGDLO CCCCS(=O)(=O)/C(C#N)=C\c1cn2cc(C)ccc2[nH+]1 ZINC000284535570 266036813 /nfs/dbraw/zinc/03/68/13/266036813.db2.gz VFDCECQIHXVHBC-ZSOIEALJSA-N 1 2 303.387 2.722 20 50 DFGDLO CCN(C)c1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)c[nH+]1 ZINC000190225568 266103490 /nfs/dbraw/zinc/10/34/90/266103490.db2.gz HAVDKSSWEURVLM-RVDMUPIBSA-N 1 2 312.417 2.894 20 50 DFGDLO C[C@H]1C[NH+]=C(N2CCN(/C(=C/C#N)c3ccccc3)CC2)S1 ZINC000175791299 267241629 /nfs/dbraw/zinc/24/16/29/267241629.db2.gz UHQHNRSWENKNBK-WBNYAZSOSA-N 1 2 312.442 2.660 20 50 DFGDLO CCn1cc[nH+]c1/C=C/C(=O)NNc1ccc(C#N)c(Cl)c1 ZINC000492424351 267255100 /nfs/dbraw/zinc/25/51/00/267255100.db2.gz JXHXPWWOEDUULL-AATRIKPKSA-N 1 2 315.764 2.585 20 50 DFGDLO Cc1cc(F)ccc1N1CCC[C@@H]([N@H+]2CC=C(C#N)CC2)C1=O ZINC000378543094 267331942 /nfs/dbraw/zinc/33/19/42/267331942.db2.gz VWAYFYXTIJWKNA-QGZVFWFLSA-N 1 2 313.376 2.785 20 50 DFGDLO Cc1cc(F)ccc1N1CCC[C@@H]([N@@H+]2CC=C(C#N)CC2)C1=O ZINC000378543094 267331944 /nfs/dbraw/zinc/33/19/44/267331944.db2.gz VWAYFYXTIJWKNA-QGZVFWFLSA-N 1 2 313.376 2.785 20 50 DFGDLO Cc1ccc2[nH+]c(/C=C(\C#N)C(=O)NCc3ccccc3)cn2c1 ZINC000490936040 268047357 /nfs/dbraw/zinc/04/73/57/268047357.db2.gz AAPYMHQNWBNEBI-CXUHLZMHSA-N 1 2 316.364 2.866 20 50 DFGDLO CC(C)CNC(=O)/C(C#N)=C/c1[nH+]ccn1Cc1ccccc1 ZINC000490664716 269609825 /nfs/dbraw/zinc/60/98/25/269609825.db2.gz UDUBQOILOAERAT-MHWRWJLKSA-N 1 2 308.385 2.611 20 50 DFGDLO CCO/C=C(\C#N)C(=O)Nc1ccc2c(c1)[nH+]c(C1CC1)n2C ZINC000179507508 266235411 /nfs/dbraw/zinc/23/54/11/266235411.db2.gz CIJXMGXSIRMVPE-ZRDIBKRKSA-N 1 2 310.357 2.833 20 50 DFGDLO CCO/C=C(/C#N)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000491137939 267103907 /nfs/dbraw/zinc/10/39/07/267103907.db2.gz YFUFBJILUVHCOW-BENRWUELSA-N 1 2 320.418 2.511 20 50 DFGDLO Cc1cccc2[nH+]cc(/C=C(/C#N)C(=O)NCc3ccccc3)n21 ZINC000490700198 268059399 /nfs/dbraw/zinc/05/93/99/268059399.db2.gz USLXBAGFMQVXCU-YBEGLDIGSA-N 1 2 316.364 2.866 20 50 DFGDLO N#C/C(=C/c1ccc(O)cc1)C(=O)N1CCCC[C@H]1c1[nH]cc[nH+]1 ZINC000490908768 268141471 /nfs/dbraw/zinc/14/14/71/268141471.db2.gz LLYODTURPMOYQK-QBOMHBFWSA-N 1 2 322.368 2.776 20 50 DFGDLO N#C/C(=C\c1cc(-n2cc[nH+]c2)cs1)C(=O)NCc1ccco1 ZINC000490878643 268146306 /nfs/dbraw/zinc/14/63/06/268146306.db2.gz PJNRTCXSHDVJHG-WUXMJOGZSA-N 1 2 324.365 2.750 20 50 DFGDLO N#C/C(=C/c1ccc(F)cc1)C(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000490839596 268138321 /nfs/dbraw/zinc/13/83/21/268138321.db2.gz DRTZIJGEPXXSFR-ZROIWOOFSA-N 1 2 324.359 2.582 20 50 DFGDLO N#C/C(=C\c1ccc(F)cc1)C(=O)NCCCCn1cc[nH+]c1 ZINC000490847653 268148003 /nfs/dbraw/zinc/14/80/03/268148003.db2.gz YEWDBLYEDMIWGJ-RVDMUPIBSA-N 1 2 312.348 2.526 20 50 DFGDLO N#C/C(=C\c1ccc(F)cc1)C(=O)NCc1cn2ccccc2[nH+]1 ZINC000490839300 268148866 /nfs/dbraw/zinc/14/88/66/268148866.db2.gz CXUDGKHIFIRKGV-NTEUORMPSA-N 1 2 320.327 2.697 20 50 DFGDLO CCCCNC(=O)/C(C#N)=C/c1c[nH+]c2ccc(Cl)cn12 ZINC000265562399 266032584 /nfs/dbraw/zinc/03/25/84/266032584.db2.gz JNYFXFTZDVQTNB-YRNVUSSQSA-N 1 2 302.765 2.811 20 50 DFGDLO CCN(C)c1ccc(/C=C(\C#N)C(=O)Nc2nccs2)c[nH+]1 ZINC000190235181 266104498 /nfs/dbraw/zinc/10/44/98/266104498.db2.gz FGXMHHLTSDKISK-XYOKQWHBSA-N 1 2 313.386 2.540 20 50 DFGDLO CCCCNC(=O)/C(C#N)=C\c1cc(-n2cc[nH+]c2)cs1 ZINC000490871649 267008490 /nfs/dbraw/zinc/00/84/90/267008490.db2.gz AKGKELXQRXMJQJ-GHXNOFRVSA-N 1 2 300.387 2.757 20 50 DFGDLO Cc1ccc2[nH+]c(/C=C(\C#N)C(=O)Nc3nccs3)cn2c1 ZINC000491161676 268047766 /nfs/dbraw/zinc/04/77/66/268047766.db2.gz PFHALFOSZIEWLW-IZZDOVSWSA-N 1 2 309.354 2.645 20 50 DFGDLO CCO/C=C(\C#N)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000193894718 266236665 /nfs/dbraw/zinc/23/66/65/266236665.db2.gz YFUFBJILUVHCOW-ZRDIBKRKSA-N 1 2 320.418 2.511 20 50 DFGDLO N#C/C(=C/c1ccc(F)cc1)C(=O)NC[C@@H]1CCCn2cc[nH+]c21 ZINC000490844460 268137669 /nfs/dbraw/zinc/13/76/69/268137669.db2.gz QJAAPAKAPQZCLX-QTNMRXCUSA-N 1 2 324.359 2.623 20 50 DFGDLO Cc1ccc2[nH+]c(/C=C(/C#N)C(=O)NCc3ccccc3)cn2c1 ZINC000490936044 268047558 /nfs/dbraw/zinc/04/75/58/268047558.db2.gz AAPYMHQNWBNEBI-SXGWCWSVSA-N 1 2 316.364 2.866 20 50 DFGDLO Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1c[nH+]c(N(C)C)n1C ZINC000490970790 268051084 /nfs/dbraw/zinc/05/10/84/268051084.db2.gz HPKSSWZGUNDJIN-NTEUORMPSA-N 1 2 323.400 2.649 20 50 DFGDLO CCN(C)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)c[nH+]1 ZINC000190223808 266104115 /nfs/dbraw/zinc/10/41/15/266104115.db2.gz FRHWLKGTJUVTQF-GZTJUZNOSA-N 1 2 320.396 2.761 20 50 DFGDLO N#C/C(=C/c1ccc(O)cc1)C(=O)N1CCCC[C@@H]1c1[nH]cc[nH+]1 ZINC000490908769 268141503 /nfs/dbraw/zinc/14/15/03/268141503.db2.gz LLYODTURPMOYQK-SYCZXOQXSA-N 1 2 322.368 2.776 20 50 DFGDLO N#C/C(=C/c1ccc(N2CCCC2)[nH+]c1)C(=O)[C@H]1CCCOC1 ZINC000280877593 269938698 /nfs/dbraw/zinc/93/86/98/269938698.db2.gz DGPVIWGUZQUSEF-HEUOVEHFSA-N 1 2 311.385 2.584 20 50 DFGDLO N#C/C(=C/c1ccc(F)cc1)C(=O)NCCCNc1cccc[nH+]1 ZINC000490840909 268137517 /nfs/dbraw/zinc/13/75/17/268137517.db2.gz HKAPSGMJXQBCOT-QINSGFPZSA-N 1 2 324.359 2.746 20 50 DFGDLO N#C/C(=C/c1c[nH+]c2ccc(Cl)cn12)C(=O)N1CCCC1 ZINC000490662492 268144661 /nfs/dbraw/zinc/14/46/61/268144661.db2.gz BJBXRVUQVBMXSR-XFFZJAGNSA-N 1 2 300.749 2.517 20 50 DFGDLO CCCCNC(=O)/C(C#N)=C/c1[nH+]ccn1Cc1ccccc1 ZINC000490664722 267008189 /nfs/dbraw/zinc/00/81/89/267008189.db2.gz UGNQMOUKQPVXAX-FOWTUZBSSA-N 1 2 308.385 2.755 20 50 DFGDLO CN(C)c1ccc(CNC(=O)/C(C#N)=C/c2ccc(F)cc2)c[nH+]1 ZINC000490844523 267292826 /nfs/dbraw/zinc/29/28/26/267292826.db2.gz QQWRMKOMGIGTHE-OQLLNIDSSA-N 1 2 324.359 2.510 20 50 DFGDLO COc1ccc(NC(=O)/C(C#N)=C/c2cccc3[nH+]ccn32)cc1 ZINC000178942864 269785098 /nfs/dbraw/zinc/78/50/98/269785098.db2.gz CPTJFLAVADGMPO-ACCUITESSA-N 1 2 318.336 2.889 20 50 DFGDLO N#C/C(=C/c1ccc(F)cc1)C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000490842074 269938092 /nfs/dbraw/zinc/93/80/92/269938092.db2.gz KIOXVPNJSFYJHK-MKRLJBPISA-N 1 2 324.359 2.862 20 50 DFGDLO N#C/C(=C/c1[nH+]ccn1CC(F)(F)F)C(=O)Nc1ccccc1 ZINC000068274276 398491419 /nfs/dbraw/zinc/49/14/19/398491419.db2.gz XJYRWRXMJFGKPN-FLIBITNWSA-N 1 2 320.274 2.991 20 50 DFGDLO CCN(C(=O)C[N@H+]1CC=C(C#N)CC1)[C@H](C)c1ccc(F)cc1 ZINC000272690844 266093863 /nfs/dbraw/zinc/09/38/63/266093863.db2.gz UKIUCGNGYJLQFL-CQSZACIVSA-N 1 2 315.392 2.891 20 50 DFGDLO CCN(C(=O)C[N@@H+]1CC=C(C#N)CC1)[C@H](C)c1ccc(F)cc1 ZINC000272690844 266093866 /nfs/dbraw/zinc/09/38/66/266093866.db2.gz UKIUCGNGYJLQFL-CQSZACIVSA-N 1 2 315.392 2.891 20 50 DFGDLO Cc1cccc(CNC(=O)/C(C#N)=C/c2cccc3[nH+]ccn32)c1 ZINC000490701200 270002429 /nfs/dbraw/zinc/00/24/29/270002429.db2.gz WNAVKQWXHYPMDV-LFIBNONCSA-N 1 2 316.364 2.866 20 50 DFGDLO CCO/C=C(/C#N)C(=O)NCc1ccc2c(c1)[nH+]c(C1CC1)n2C ZINC000491108587 267091287 /nfs/dbraw/zinc/09/12/87/267091287.db2.gz YEOBFGLBNWOWCN-KAMYIIQDSA-N 1 2 324.384 2.511 20 50 DFGDLO C[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)[N@H+]1CC=C(C#N)CC1 ZINC000271017329 267136002 /nfs/dbraw/zinc/13/60/02/267136002.db2.gz YHWGWQIVDIDCTI-OAHLLOKOSA-N 1 2 324.428 2.769 20 50 DFGDLO C[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)[N@@H+]1CC=C(C#N)CC1 ZINC000271017329 267136006 /nfs/dbraw/zinc/13/60/06/267136006.db2.gz YHWGWQIVDIDCTI-OAHLLOKOSA-N 1 2 324.428 2.769 20 50 DFGDLO CCn1cc[nH+]c1/C=C\C(=O)NNc1ccc(C#N)c(Cl)c1 ZINC000492424358 267256457 /nfs/dbraw/zinc/25/64/57/267256457.db2.gz JXHXPWWOEDUULL-WAYWQWQTSA-N 1 2 315.764 2.585 20 50 DFGDLO CCN(C)c1ccc(/C=C(/C#N)C(=O)Nc2nccs2)c[nH+]1 ZINC000490969687 267052390 /nfs/dbraw/zinc/05/23/90/267052390.db2.gz FGXMHHLTSDKISK-WQLSENKSSA-N 1 2 313.386 2.540 20 50 DFGDLO N#C/C(=C/c1ccc(F)cc1)C(=O)NC[C@H]1CCCn2cc[nH+]c21 ZINC000490844459 268137856 /nfs/dbraw/zinc/13/78/56/268137856.db2.gz QJAAPAKAPQZCLX-MKRLJBPISA-N 1 2 324.359 2.623 20 50 DFGDLO C[C@H](c1ccc(F)cc1)N1CC[C@@H]([N@H+]2CC=C(C#N)CC2)C1=O ZINC000293834806 267207718 /nfs/dbraw/zinc/20/77/18/267207718.db2.gz QDQYMNKUPJUUJQ-CXAGYDPISA-N 1 2 313.376 2.643 20 50 DFGDLO C[C@H](c1ccc(F)cc1)N1CC[C@@H]([N@@H+]2CC=C(C#N)CC2)C1=O ZINC000293834806 267207720 /nfs/dbraw/zinc/20/77/20/267207720.db2.gz QDQYMNKUPJUUJQ-CXAGYDPISA-N 1 2 313.376 2.643 20 50 DFGDLO C[C@H](C(=O)N1CCC[C@@H]1c1cccs1)[N@H+]1CC=C(C#N)CC1 ZINC000371568277 267126942 /nfs/dbraw/zinc/12/69/42/267126942.db2.gz HXTNGXVBGBIUDV-UKRRQHHQSA-N 1 2 315.442 2.956 20 50 DFGDLO C[C@H](C(=O)N1CCC[C@@H]1c1cccs1)[N@@H+]1CC=C(C#N)CC1 ZINC000371568277 267126945 /nfs/dbraw/zinc/12/69/45/267126945.db2.gz HXTNGXVBGBIUDV-UKRRQHHQSA-N 1 2 315.442 2.956 20 50 DFGDLO CCCCCNC(=O)/C(C#N)=C/c1ccc(N(C)CC)[nH+]c1 ZINC000491104314 267001575 /nfs/dbraw/zinc/00/15/75/267001575.db2.gz NMHWIBBMNQKTHP-RVDMUPIBSA-N 1 2 300.406 2.751 20 50 DFGDLO C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[N@H+]1CC=C(C#N)CC1 ZINC000272651932 267001915 /nfs/dbraw/zinc/00/19/15/267001915.db2.gz NCIDYQABXWJPBI-ZDUSSCGKSA-N 1 2 301.365 2.501 20 50 DFGDLO C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[N@@H+]1CC=C(C#N)CC1 ZINC000272651932 267001919 /nfs/dbraw/zinc/00/19/19/267001919.db2.gz NCIDYQABXWJPBI-ZDUSSCGKSA-N 1 2 301.365 2.501 20 50 DFGDLO CN(Cc1ccccc1)C(=O)/C(C#N)=C/c1cccc2[nH+]ccn21 ZINC000490694179 267320235 /nfs/dbraw/zinc/32/02/35/267320235.db2.gz KJPQEXUOEZQANE-FOWTUZBSSA-N 1 2 316.364 2.900 20 50 DFGDLO CC[C@@H](C)C(=O)/C(C#N)=C\c1ccc(N(C)CCOC)[nH+]c1 ZINC000276757026 266354165 /nfs/dbraw/zinc/35/41/65/266354165.db2.gz ZHOHVUMXXPOXOU-NWFCWYBLSA-N 1 2 301.390 2.686 20 50 DFGDLO C[C@@H](c1ccc(F)cc1)N1CC[C@@H]([N@H+]2CC=C(C#N)CC2)C1=O ZINC000293836387 267001880 /nfs/dbraw/zinc/00/18/80/267001880.db2.gz QDQYMNKUPJUUJQ-SUMWQHHRSA-N 1 2 313.376 2.643 20 50 DFGDLO C[C@@H](c1ccc(F)cc1)N1CC[C@@H]([N@@H+]2CC=C(C#N)CC2)C1=O ZINC000293836387 267001884 /nfs/dbraw/zinc/00/18/84/267001884.db2.gz QDQYMNKUPJUUJQ-SUMWQHHRSA-N 1 2 313.376 2.643 20 50 DFGDLO CN(Cc1ccccc1)C(=O)/C(C#N)=C\c1cccc2[nH+]ccn21 ZINC000490694186 267320468 /nfs/dbraw/zinc/32/04/68/267320468.db2.gz KJPQEXUOEZQANE-VBKFSLOCSA-N 1 2 316.364 2.900 20 50 DFGDLO Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1c[nH+]c(N(C)C)n1C ZINC000490970791 268050952 /nfs/dbraw/zinc/05/09/52/268050952.db2.gz HPKSSWZGUNDJIN-ZROIWOOFSA-N 1 2 323.400 2.649 20 50 DFGDLO C[C@H](c1ccc(F)cc1)N(C)C(=O)C[N@H+]1CC=C(C#N)CC1 ZINC000272651931 267207586 /nfs/dbraw/zinc/20/75/86/267207586.db2.gz NCIDYQABXWJPBI-CYBMUJFWSA-N 1 2 301.365 2.501 20 50 DFGDLO C[C@H](c1ccc(F)cc1)N(C)C(=O)C[N@@H+]1CC=C(C#N)CC1 ZINC000272651931 267207588 /nfs/dbraw/zinc/20/75/88/267207588.db2.gz NCIDYQABXWJPBI-CYBMUJFWSA-N 1 2 301.365 2.501 20 50 DFGDLO CC(C)CNC(=O)/C(C#N)=C\c1c[nH+]c2ccc(Cl)cn12 ZINC000490664950 269611126 /nfs/dbraw/zinc/61/11/26/269611126.db2.gz WLGINTQRVBYXJI-WZUFQYTHSA-N 1 2 302.765 2.667 20 50 DFGDLO CCOc1ccc(/C=C(\C#N)C(=O)NCc2[nH+]ccn2CC)cc1 ZINC000297150718 266320064 /nfs/dbraw/zinc/32/00/64/266320064.db2.gz IYXRLUZHKLBERB-RVDMUPIBSA-N 1 2 324.384 2.525 20 50 DFGDLO CCCCNC(=O)/C(C#N)=C\c1[nH+]ccn1Cc1ccccc1 ZINC000490664723 267009168 /nfs/dbraw/zinc/00/91/68/267009168.db2.gz UGNQMOUKQPVXAX-VBKFSLOCSA-N 1 2 308.385 2.755 20 50 DFGDLO CN(C)c1ccc(CNC(=O)/C(C#N)=C\c2ccc(F)cc2)c[nH+]1 ZINC000490844522 267293080 /nfs/dbraw/zinc/29/30/80/267293080.db2.gz QQWRMKOMGIGTHE-DHDCSXOGSA-N 1 2 324.359 2.510 20 50 DFGDLO Cc1cccc2[nH+]cc(/C=C(\C#N)C(=O)NCc3ccccc3)n21 ZINC000490700197 268059973 /nfs/dbraw/zinc/05/99/73/268059973.db2.gz USLXBAGFMQVXCU-MHWRWJLKSA-N 1 2 316.364 2.866 20 50 DFGDLO