smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N=C(O)N(C)Cc2ccccn2)cc1 ZINC000074903620 191384195 /nfs/dbraw/zinc/38/41/95/191384195.db2.gz JKVGANUMGZJVJX-UHFFFAOYSA-N 0 2 319.386 2.125 10 30 DEEELN N#Cc1nc(NC(=O)[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)[nH]c1C#N ZINC000109085577 402267917 /nfs/dbraw/zinc/26/79/17/402267917.db2.gz PAUDKRKUUSRAHA-RKDXNWHRSA-N 0 2 313.267 2.173 10 30 DEEELN Cc1ccn2ncc(C(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)c2n1 ZINC000171033569 402551422 /nfs/dbraw/zinc/55/14/22/402551422.db2.gz FWKJEMBAHPGTPC-LLVKDONJSA-N 0 2 316.324 2.404 10 30 DEEELN Cc1ccn2ncc(C(=O)C(C#N)c3nc4ccccc4[nH]3)c2n1 ZINC000171033569 402551426 /nfs/dbraw/zinc/55/14/26/402551426.db2.gz FWKJEMBAHPGTPC-LLVKDONJSA-N 0 2 316.324 2.404 10 30 DEEELN N#C[C@H](NC(=O)C1=NN(c2ccc(Cl)cc2)CC1=O)C1CC1 ZINC000194074574 424872748 /nfs/dbraw/zinc/87/27/48/424872748.db2.gz NSIQYJCIIRYBIX-LBPRGKRZSA-N 0 2 316.748 2.263 10 30 DEEELN C#CCC(CC#C)C(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000376684885 526673529 /nfs/dbraw/zinc/67/35/29/526673529.db2.gz DEMKCHSGHKDRHB-UHFFFAOYSA-N 0 2 301.396 2.290 10 30 DEEELN C=C(C)C[C@H](NC(=O)c1cc(F)c(O)c(Cl)c1)C(=O)OC ZINC000601788931 360151310 /nfs/dbraw/zinc/15/13/10/360151310.db2.gz YYWKHUXBMJYMMS-NSHDSACASA-N 0 2 315.728 2.422 10 30 DEEELN CC[C@@H](C#N)S(=O)(=O)Nc1cc(C)c(Br)cn1 ZINC000094063732 193342719 /nfs/dbraw/zinc/34/27/19/193342719.db2.gz CLSZUUNJFPTMGE-QMMMGPOBSA-N 0 2 318.196 2.196 10 30 DEEELN CCCCOc1ccc([C@H]2NC(=S)NC(=O)[C@H]2C#N)cc1 ZINC000059378558 184137971 /nfs/dbraw/zinc/13/79/71/184137971.db2.gz RGYYUGDYIZNWGS-QWHCGFSZSA-N 0 2 303.387 2.051 10 30 DEEELN Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000123532671 402133293 /nfs/dbraw/zinc/13/32/93/402133293.db2.gz CJANXJFXIRQVRL-UHFFFAOYSA-N 0 2 310.766 2.352 10 30 DEEELN C=CCCc1ccccc1NC(=O)CC1SC(=N)NC1=O ZINC000800592612 645290180 /nfs/dbraw/zinc/29/01/80/645290180.db2.gz VHSXQXVSOSLKTF-GFCCVEGCSA-N 0 2 303.387 2.300 10 30 DEEELN N#CCS(=O)(=O)Nc1c2nsnc2c(Cl)cc1Cl ZINC000088127456 185240259 /nfs/dbraw/zinc/24/02/59/185240259.db2.gz RIALCDFQIGZFSE-UHFFFAOYSA-N 0 2 323.186 2.263 10 30 DEEELN CC(C)c1c(O)n(-c2cc(Cl)ccc2C#N)c(=O)[nH]c1=O ZINC000164401282 186158567 /nfs/dbraw/zinc/15/85/67/186158567.db2.gz DEZIQODZQKUPQH-LLVKDONJSA-N 0 2 305.721 2.067 10 30 DEEELN C/C(=N/O)c1csc(NS(=O)(=O)c2ccc(C)cc2)n1 ZINC000080873397 192197424 /nfs/dbraw/zinc/19/74/24/192197424.db2.gz XONAISXOWQZZLO-ZROIWOOFSA-N 0 2 311.388 2.451 10 30 DEEELN Cn1ncc(C#N)c1NC(=O)c1ccc(Br)cc1O ZINC000093335007 193233403 /nfs/dbraw/zinc/23/34/03/193233403.db2.gz WUUCCSMDAAYKRH-UHFFFAOYSA-N 0 2 321.134 2.012 10 30 DEEELN Cc1cc(NCCc2nc(C(=O)[O-])cs2)c(C#N)c(C)[nH+]1 ZINC000156538957 197122026 /nfs/dbraw/zinc/12/20/26/197122026.db2.gz BRJZOKYPNOZJHR-UHFFFAOYSA-N 0 2 302.359 2.379 10 30 DEEELN Cn1cc(C#N)cc1C(=O)Nc1nc(-c2ccccc2F)n[nH]1 ZINC000176132520 402281890 /nfs/dbraw/zinc/28/18/90/402281890.db2.gz JOWXCADPRXLCIL-UHFFFAOYSA-N 0 2 310.292 2.073 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCC(F)(F)C(F)F)cc1C#N ZINC000360957487 404861715 /nfs/dbraw/zinc/86/17/15/404861715.db2.gz PPMXILPHTYZNSI-UHFFFAOYSA-N 0 2 323.271 2.011 10 30 DEEELN Cc1nc(CC2CC2)sc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000188132903 333037707 /nfs/dbraw/zinc/03/77/07/333037707.db2.gz CDXVKGLAZAKWCE-UHFFFAOYSA-N 0 2 312.358 2.123 10 30 DEEELN CC(=O)c1c(C)cccc1NS(=O)(=O)c1ccc(C#N)nc1 ZINC000129309073 645410512 /nfs/dbraw/zinc/41/05/12/645410512.db2.gz FMYSZULAQOHGRR-UHFFFAOYSA-N 0 2 315.354 2.265 10 30 DEEELN COc1cccc([C@@H]2C[C@H]2C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)c1 ZINC000252647328 685193876 /nfs/dbraw/zinc/19/38/76/685193876.db2.gz JFAVSPHKQAWXQX-ZNMIVQPWSA-N 0 2 323.352 2.124 10 30 DEEELN CCc1cccc2c(CC(=O)Nc3nc(C#N)c(C#N)[nH]3)c[nH]c21 ZINC000109428783 194263058 /nfs/dbraw/zinc/26/30/58/194263058.db2.gz WVIVWUUTYUGSNR-UHFFFAOYSA-N 0 2 318.340 2.378 10 30 DEEELN N#Cc1ccc(OCCNC(=O)c2cc(F)c(O)c(F)c2)cc1 ZINC000186834607 402466965 /nfs/dbraw/zinc/46/69/65/402466965.db2.gz VGMHQHAGIBSQCF-UHFFFAOYSA-N 0 2 318.279 2.351 10 30 DEEELN O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCCO[C@H]1c1ccccc1 ZINC000330054474 404539696 /nfs/dbraw/zinc/53/96/96/404539696.db2.gz SBEFLYOBFLVMOE-YPMHNXCESA-N 0 2 302.334 2.135 10 30 DEEELN C=CCC[C@H](CO)NC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000455163033 405382353 /nfs/dbraw/zinc/38/23/53/405382353.db2.gz SVBIDVQVYZRSBW-SNVBAGLBSA-N 0 2 324.431 2.137 10 30 DEEELN N#Cc1cccc(CC(=O)Nc2cccc(-c3n[nH]c(=O)[nH]3)c2)c1 ZINC000552628058 406718689 /nfs/dbraw/zinc/71/86/89/406718689.db2.gz CXFAOEFZWRSGIP-UHFFFAOYSA-N 0 2 319.324 2.230 10 30 DEEELN CC[C@H](C)[C@H](CNC(=O)c1cc(C#N)c(SC)[nH]c1=O)OC ZINC000452405917 535947078 /nfs/dbraw/zinc/94/70/78/535947078.db2.gz KGLRJGVRCLOZKD-CABZTGNLSA-N 0 2 323.418 2.172 10 30 DEEELN N#Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)c(N)c1 ZINC000096601546 185384322 /nfs/dbraw/zinc/38/43/22/185384322.db2.gz RPCSRZBGBSZDSK-UHFFFAOYSA-N 0 2 309.297 2.219 10 30 DEEELN C=CCCC1(CNC(=O)CSc2n[nH]c(=O)[nH]2)CCCC1 ZINC000617416936 363127299 /nfs/dbraw/zinc/12/72/99/363127299.db2.gz DERKMNYHOXFWEA-UHFFFAOYSA-N 0 2 310.423 2.245 10 30 DEEELN N#Cc1ccccc1OCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183908328 356182193 /nfs/dbraw/zinc/18/21/93/356182193.db2.gz GBYMHLAQVNSXNV-UHFFFAOYSA-N 0 2 313.269 2.190 10 30 DEEELN CC(C)n1cc(NS(=O)(=O)c2ccc(CC#N)cc2)cn1 ZINC000081300317 192248120 /nfs/dbraw/zinc/24/81/20/192248120.db2.gz HOGNPZFDCQOUPB-UHFFFAOYSA-N 0 2 304.375 2.331 10 30 DEEELN Cc1nc(NS(=O)(=O)c2cccc(C#N)c2)cc(C2CC2)n1 ZINC000127472985 401736641 /nfs/dbraw/zinc/73/66/41/401736641.db2.gz SCNPGOKGQITWGL-UHFFFAOYSA-N 0 2 314.370 2.335 10 30 DEEELN CCOc1cc(C(=O)N[C@@H](C#N)C2CC2)c([N+](=O)[O-])cc1OC ZINC000161745352 402397687 /nfs/dbraw/zinc/39/76/87/402397687.db2.gz ORSCQMDYPYTULK-NSHDSACASA-N 0 2 319.317 2.034 10 30 DEEELN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000355682526 404359954 /nfs/dbraw/zinc/35/99/54/404359954.db2.gz MCFWLUYWCPKVLM-YGRLFVJLSA-N 0 2 306.318 2.011 10 30 DEEELN CCc1nnc(CNC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)s1 ZINC000329706188 225919033 /nfs/dbraw/zinc/91/90/33/225919033.db2.gz JTNROWJEXVVWLU-IAQYHMDHSA-N 0 2 324.450 2.142 10 30 DEEELN Cc1ccc2c(n1)[nH]cc(C(=O)NCc1ccc(C#N)cc1)c2=O ZINC000076873929 185047778 /nfs/dbraw/zinc/04/77/78/185047778.db2.gz CDSAUZUNYKAHII-UHFFFAOYSA-N 0 2 318.336 2.446 10 30 DEEELN CCCCNC(O)=NS(=O)(=O)c1ccc(OCC)cc1 ZINC000036395650 354165255 /nfs/dbraw/zinc/16/52/55/354165255.db2.gz MKFWMZSPCQOIRF-UHFFFAOYSA-N 0 2 300.380 2.078 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N2[C@H](C)OCC2(C)C)cc1 ZINC000074905342 191383895 /nfs/dbraw/zinc/38/38/95/191383895.db2.gz QUFXKKNQUFIUSQ-NSHDSACASA-N 0 2 312.391 2.055 10 30 DEEELN CC[C@H](C#N)S(=O)(=O)Nc1cc(C)c(Br)cn1 ZINC000094063733 193342506 /nfs/dbraw/zinc/34/25/06/193342506.db2.gz CLSZUUNJFPTMGE-MRVPVSSYSA-N 0 2 318.196 2.196 10 30 DEEELN C=CCC[C@@H](CO)NC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000455163031 405382486 /nfs/dbraw/zinc/38/24/86/405382486.db2.gz SVBIDVQVYZRSBW-JTQLQIEISA-N 0 2 324.431 2.137 10 30 DEEELN O=[N+]([O-])c1ccc(O)c(C=Nn2c(CO)nc3ccccc32)c1 ZINC000252642930 635632452 /nfs/dbraw/zinc/63/24/52/635632452.db2.gz ZRDLNOGSEKBYIA-UHFFFAOYSA-N 0 2 312.285 2.025 10 30 DEEELN N#CC(C(=O)[C@@H]1CNC(=O)C1)c1nc(-c2ccccc2)cs1 ZINC000171481856 646702632 /nfs/dbraw/zinc/70/26/32/646702632.db2.gz JAOUBCZVZFOSCD-NWDGAFQWSA-N 0 2 311.366 2.122 10 30 DEEELN N#C[C@H](C(=O)[C@@H]1CNC(=O)C1)c1nc(-c2ccccc2)cs1 ZINC000171481856 646702633 /nfs/dbraw/zinc/70/26/33/646702633.db2.gz JAOUBCZVZFOSCD-NWDGAFQWSA-N 0 2 311.366 2.122 10 30 DEEELN CC(C)C[C@@H](C)OCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122625898 684117455 /nfs/dbraw/zinc/11/74/55/684117455.db2.gz RBDOMJQWICBXES-CHWSQXEVSA-N 0 2 305.378 2.153 10 30 DEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)N[C@H](c1cccs1)C(C)C ZINC000092467008 185320351 /nfs/dbraw/zinc/32/03/51/185320351.db2.gz QQWWCWOKABZUNF-HNNXBMFYSA-N 0 2 310.419 2.134 10 30 DEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)N[C@H](c1cccs1)C(C)C ZINC000092467008 185320352 /nfs/dbraw/zinc/32/03/52/185320352.db2.gz QQWWCWOKABZUNF-HNNXBMFYSA-N 0 2 310.419 2.134 10 30 DEEELN CC(=O)NCCN1C(=O)c2c(cc(Cl)cc2Cl)[C@H]1C#N ZINC000071681656 191006878 /nfs/dbraw/zinc/00/68/78/191006878.db2.gz SKIHXLJZPNFSCI-LLVKDONJSA-N 0 2 312.156 2.150 10 30 DEEELN CC(=O)NCCN1C(=O)c2c(cc(Cl)cc2Cl)C1C#N ZINC000071681656 191006881 /nfs/dbraw/zinc/00/68/81/191006881.db2.gz SKIHXLJZPNFSCI-LLVKDONJSA-N 0 2 312.156 2.150 10 30 DEEELN CC[C@@H](C)[C@@H](CNC(=O)c1cc(C#N)c(SC)[nH]c1=O)OC ZINC000452405916 244259919 /nfs/dbraw/zinc/25/99/19/244259919.db2.gz KGLRJGVRCLOZKD-BXKDBHETSA-N 0 2 323.418 2.172 10 30 DEEELN Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])c2ccccc2)cc1 ZINC000042854228 183314164 /nfs/dbraw/zinc/31/41/64/183314164.db2.gz YNWFOQCWPALKJA-AWEZNQCLSA-N 0 2 304.371 2.340 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2C[C@H](C)S[C@@H](C)C2)cc1C#N ZINC000524744338 406456383 /nfs/dbraw/zinc/45/63/83/406456383.db2.gz ZNKDWDMYVJUXBV-IUCAKERBSA-N 0 2 323.443 2.347 10 30 DEEELN Cn1cc(C#N)c(NC(=O)c2ccc(Br)cc2O)n1 ZINC000131920838 196210139 /nfs/dbraw/zinc/21/01/39/196210139.db2.gz RFGURIOZPFKICD-UHFFFAOYSA-N 0 2 321.134 2.012 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N[C@H](C)C(F)(F)F)cc1C#N ZINC000360668272 133194337 /nfs/dbraw/zinc/19/43/37/133194337.db2.gz CKJJJIFZGJJOBM-RXMQYKEDSA-N 0 2 305.281 2.061 10 30 DEEELN CCc1ncc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)cn1 ZINC000161933670 402404128 /nfs/dbraw/zinc/40/41/28/402404128.db2.gz WIBLEYFKSTXJJY-UHFFFAOYSA-N 0 2 322.777 2.365 10 30 DEEELN C=C(CSc1nc(=O)cc(O)n1C1CCCC1)C(=O)OCC ZINC000277532395 403227775 /nfs/dbraw/zinc/22/77/75/403227775.db2.gz HOMKQDAOZGSWRF-UHFFFAOYSA-N 0 2 324.402 2.275 10 30 DEEELN C=CCCOCC(=O)N=c1nc(-c2cccc(OC)c2)[nH]s1 ZINC000590553861 357557289 /nfs/dbraw/zinc/55/72/89/357557289.db2.gz IUSNCASNBKSBNT-UHFFFAOYSA-N 0 2 319.386 2.167 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCC[C@H]2C2CC2)cc1C#N ZINC000609135836 361282267 /nfs/dbraw/zinc/28/22/67/361282267.db2.gz WYRBHCKMRKXEFS-LBPRGKRZSA-N 0 2 303.387 2.395 10 30 DEEELN CCCCOc1ccc([C@@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1 ZINC000059378565 184137634 /nfs/dbraw/zinc/13/76/34/184137634.db2.gz RGYYUGDYIZNWGS-OLZOCXBDSA-N 0 2 303.387 2.051 10 30 DEEELN N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccc(Cl)cc1Cl ZINC000059370757 184137768 /nfs/dbraw/zinc/13/77/68/184137768.db2.gz DBAMZKRHQDFLIC-CBAPKCEASA-N 0 2 300.170 2.179 10 30 DEEELN N#CC1C(=O)NC(=S)N[C@H]1c1ccc(Cl)cc1Cl ZINC000059370757 184137770 /nfs/dbraw/zinc/13/77/70/184137770.db2.gz DBAMZKRHQDFLIC-CBAPKCEASA-N 0 2 300.170 2.179 10 30 DEEELN C=CCOc1cccc(NS(=O)(=O)c2cnc3n2CCC3)c1 ZINC000356614288 404620288 /nfs/dbraw/zinc/62/02/88/404620288.db2.gz ULORSMOYYVUZEG-UHFFFAOYSA-N 0 2 319.386 2.195 10 30 DEEELN CC#CCN(C)C(=O)c1cc(Br)c(F)cc1O ZINC000295529638 335135387 /nfs/dbraw/zinc/13/53/87/335135387.db2.gz HAAZUKGBODIYHP-UHFFFAOYSA-N 0 2 300.127 2.389 10 30 DEEELN C=CCn1c(C)cc(C(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C2CC2)c1C ZINC000263102161 527293774 /nfs/dbraw/zinc/29/37/74/527293774.db2.gz KCBJUPBRICGORC-ZDUSSCGKSA-N 0 2 304.390 2.411 10 30 DEEELN C=CCn1c(C)cc(C(=O)C[N@H+]([C@@H](C)C(=O)[O-])C2CC2)c1C ZINC000263102161 527293779 /nfs/dbraw/zinc/29/37/79/527293779.db2.gz KCBJUPBRICGORC-ZDUSSCGKSA-N 0 2 304.390 2.411 10 30 DEEELN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@@H]1CCOc2ccccc21 ZINC000123355896 684124238 /nfs/dbraw/zinc/12/42/38/684124238.db2.gz LXQSBYPCZKJENV-JSGCOSHPSA-N 0 2 323.352 2.268 10 30 DEEELN C#CC[N@@H+](CC(=O)[O-])Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000092484596 185321639 /nfs/dbraw/zinc/32/16/39/185321639.db2.gz BGGRTOLGRVLIMI-UHFFFAOYSA-N 0 2 309.749 2.021 10 30 DEEELN C#CC[N@H+](CC(=O)[O-])Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000092484596 185321640 /nfs/dbraw/zinc/32/16/40/185321640.db2.gz BGGRTOLGRVLIMI-UHFFFAOYSA-N 0 2 309.749 2.021 10 30 DEEELN C=CCc1cccc(C(C)C)c1NS(=O)(=O)c1cnnn1C ZINC000629350104 367169481 /nfs/dbraw/zinc/16/94/81/367169481.db2.gz GDZTYEOPEQNDPD-UHFFFAOYSA-N 0 2 320.418 2.468 10 30 DEEELN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@H]1CCCNC1=O)c2=O ZINC000329390767 404323047 /nfs/dbraw/zinc/32/30/47/404323047.db2.gz VCGJWOLUQPRZBD-NSHDSACASA-N 0 2 300.318 2.067 10 30 DEEELN C=CCCCCCNC(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000574098368 341748480 /nfs/dbraw/zinc/74/84/80/341748480.db2.gz NVWTUKHQRKXYNI-UHFFFAOYSA-N 0 2 324.450 2.059 10 30 DEEELN CC(=O)[C@@H](C)CCCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000124800669 633418042 /nfs/dbraw/zinc/41/80/42/633418042.db2.gz TZHBUAMJIBLGRX-WCQYABFASA-N 0 2 303.362 2.097 10 30 DEEELN COc1ccccc1[C@@H](O)C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000032075014 683878056 /nfs/dbraw/zinc/87/80/56/683878056.db2.gz ZSZYUPDPNXRPTF-ZUZCKIMGSA-N 0 2 316.313 2.462 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCC[C@@](C)(C#N)C2)cc1C#N ZINC000612370329 361806699 /nfs/dbraw/zinc/80/66/99/361806699.db2.gz ZMFMUQAEJADPKR-HNNXBMFYSA-N 0 2 316.386 2.147 10 30 DEEELN N#CC1c2cc(F)c(F)c(F)c2C(=O)N1C1CCC(O)CC1 ZINC000071680133 191006090 /nfs/dbraw/zinc/00/60/90/191006090.db2.gz NRQWUCMCCMDMOY-AYVLWNQUSA-N 0 2 310.275 2.428 10 30 DEEELN COc1cc2c(c(OC)c1OC)[C@H](C#N)N(CC(C)C)C2=O ZINC000071682233 191006478 /nfs/dbraw/zinc/00/64/78/191006478.db2.gz IGPDBQUDVKWPFN-NSHDSACASA-N 0 2 304.346 2.389 10 30 DEEELN CC(=O)c1csc(NS(=O)(=O)Cc2ccccc2C#N)n1 ZINC000080835640 192194324 /nfs/dbraw/zinc/19/43/24/192194324.db2.gz PSCMTNCITGHKGZ-UHFFFAOYSA-N 0 2 321.383 2.159 10 30 DEEELN CC(=O)c1csc(NS(=O)(=O)c2ccc(CC#N)cc2)n1 ZINC000092131126 193166280 /nfs/dbraw/zinc/16/62/80/193166280.db2.gz NPAKBAGILKNNGQ-UHFFFAOYSA-N 0 2 321.383 2.213 10 30 DEEELN COCc1ccc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)o1 ZINC000122074262 195397220 /nfs/dbraw/zinc/39/72/20/195397220.db2.gz SKDRDFPMVWIFDG-GFCCVEGCSA-N 0 2 314.345 2.234 10 30 DEEELN COCc1ccc(C(=O)C(C#N)c2nnc3n2CCCCC3)o1 ZINC000122074262 195397223 /nfs/dbraw/zinc/39/72/23/195397223.db2.gz SKDRDFPMVWIFDG-GFCCVEGCSA-N 0 2 314.345 2.234 10 30 DEEELN N#C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2O)CCO1 ZINC000106918593 303161731 /nfs/dbraw/zinc/16/17/31/303161731.db2.gz HWCNESIEVBFPQM-SSDOTTSWSA-N 0 2 301.129 2.064 10 30 DEEELN C=CCNC(=O)C(C#N)=C(O)c1ccc(-c2ccccc2)n1C ZINC000744030510 638185812 /nfs/dbraw/zinc/18/58/12/638185812.db2.gz GSUBFKKFOPJKCB-AWEZNQCLSA-N 0 2 307.353 2.317 10 30 DEEELN N#CC(C(=O)[C@H]1CNC(=O)C1)c1nc(-c2ccccc2)cs1 ZINC000171481848 646702560 /nfs/dbraw/zinc/70/25/60/646702560.db2.gz JAOUBCZVZFOSCD-NEPJUHHUSA-N 0 2 311.366 2.122 10 30 DEEELN N#C[C@@H](C(=O)[C@H]1CNC(=O)C1)c1nc(-c2ccccc2)cs1 ZINC000171481848 646702562 /nfs/dbraw/zinc/70/25/62/646702562.db2.gz JAOUBCZVZFOSCD-NEPJUHHUSA-N 0 2 311.366 2.122 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N(C)CCOC(C)(C)C)cc1C#N ZINC000610862395 361480150 /nfs/dbraw/zinc/48/01/50/361480150.db2.gz FTKHEHNKXWHXKO-UHFFFAOYSA-N 0 2 323.418 2.268 10 30 DEEELN C#CC[NH2+][C@@](C)(C(=O)[O-])c1ccc(F)c(Br)c1 ZINC000061689537 184183124 /nfs/dbraw/zinc/18/31/24/184183124.db2.gz PPPVKUQDRLIGNT-GFCCVEGCSA-N 0 2 300.127 2.111 10 30 DEEELN COCCCS(=O)(=O)Nc1ccc(C(F)(F)F)cc1C#N ZINC000158400283 197269270 /nfs/dbraw/zinc/26/92/70/197269270.db2.gz BOEOEPCCHVZFIW-UHFFFAOYSA-N 0 2 322.308 2.355 10 30 DEEELN CCc1ccc(C(=O)CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000128301208 401771112 /nfs/dbraw/zinc/77/11/12/401771112.db2.gz IXWDGGPGXOXZDU-UHFFFAOYSA-N 0 2 321.340 2.317 10 30 DEEELN N#Cc1ccc(OCCNC(=O)c2c(O)cc(F)cc2F)cc1 ZINC000076210965 401786744 /nfs/dbraw/zinc/78/67/44/401786744.db2.gz NUDRUKFTSSEPTL-UHFFFAOYSA-N 0 2 318.279 2.351 10 30 DEEELN CCc1cc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)n(C)n1 ZINC000116602901 401855506 /nfs/dbraw/zinc/85/55/06/401855506.db2.gz UQSAILBZBDGKRT-UHFFFAOYSA-N 0 2 324.793 2.308 10 30 DEEELN N#CC(C(=O)[C@@H]1CNC(=O)C1)c1nc2cc(Cl)ccc2s1 ZINC000171482209 646701775 /nfs/dbraw/zinc/70/17/75/646701775.db2.gz KXXYAYGRYYAEKP-IONNQARKSA-N 0 2 319.773 2.262 10 30 DEEELN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@H]1CCOc2ccccc21 ZINC000123356320 684124280 /nfs/dbraw/zinc/12/42/80/684124280.db2.gz LXQSBYPCZKJENV-OCCSQVGLSA-N 0 2 323.352 2.268 10 30 DEEELN CC[C@@H]1CO[C@H](C)CN1C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000444466874 529415426 /nfs/dbraw/zinc/41/54/26/529415426.db2.gz ZKRMSQVVOQEGMD-MWLCHTKSSA-N 0 2 321.402 2.020 10 30 DEEELN CC(=O)NCCN1C(=O)c2c(c(Cl)ccc2Cl)C1C#N ZINC000071681473 191006514 /nfs/dbraw/zinc/00/65/14/191006514.db2.gz LYIYBIPBIQTSBQ-SNVBAGLBSA-N 0 2 312.156 2.150 10 30 DEEELN CC(=O)NCCN1C(=O)c2c(c(Cl)ccc2Cl)[C@H]1C#N ZINC000071681473 191006517 /nfs/dbraw/zinc/00/65/17/191006517.db2.gz LYIYBIPBIQTSBQ-SNVBAGLBSA-N 0 2 312.156 2.150 10 30 DEEELN C#CC[C@@H](C)n1c(=O)[nH]c(O)c(-c2cccc(Cl)c2)c1=O ZINC000133714549 186009361 /nfs/dbraw/zinc/00/93/61/186009361.db2.gz BJDXYIGDEOZCJG-SECBINFHSA-N 0 2 304.733 2.147 10 30 DEEELN C#CC[C@@H](C)n1c(O)c(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000133714549 186009362 /nfs/dbraw/zinc/00/93/62/186009362.db2.gz BJDXYIGDEOZCJG-SECBINFHSA-N 0 2 304.733 2.147 10 30 DEEELN CCCc1c(O)n(-c2cc(Cl)ccc2C#N)c(=O)[nH]c1=O ZINC000164401777 186158491 /nfs/dbraw/zinc/15/84/91/186158491.db2.gz CEKRDQMLDFQIMD-JTQLQIEISA-N 0 2 305.721 2.211 10 30 DEEELN Cc1cc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)n(C)n1 ZINC000066247857 184398878 /nfs/dbraw/zinc/39/88/78/184398878.db2.gz PPSYGYIWHDCYBR-UHFFFAOYSA-N 0 2 310.766 2.054 10 30 DEEELN C=CCN(Cc1cccs1)C(=O)[C@H](C)Sc1n[nH]c(=O)[nH]1 ZINC000194630207 402806661 /nfs/dbraw/zinc/80/66/61/402806661.db2.gz LAXHKBUBMQTNES-VIFPVBQESA-N 0 2 324.431 2.267 10 30 DEEELN N#Cc1cc(I)c(O)cc1OC(F)F ZINC000575662072 406817153 /nfs/dbraw/zinc/81/71/53/406817153.db2.gz QBMHPRRDHGMGDX-UHFFFAOYSA-N 0 2 311.025 2.470 10 30 DEEELN N#Cc1ccc(NS(=O)(=O)c2ccc(F)cc2F)c(N)c1 ZINC000096601480 185384235 /nfs/dbraw/zinc/38/42/35/185384235.db2.gz YWDXLPWFRKPQIJ-UHFFFAOYSA-N 0 2 309.297 2.219 10 30 DEEELN C=CC(C)(C)CCNC(=O)c1cccc(-c2nc(=O)o[nH]2)c1 ZINC000628312033 366806756 /nfs/dbraw/zinc/80/67/56/366806756.db2.gz LLPYQNZPYJLZAW-UHFFFAOYSA-N 0 2 301.346 2.362 10 30 DEEELN CC(C)(C)c1nc(=NC(=O)Cc2cccc(C#N)c2)s[nH]1 ZINC000530674692 266877994 /nfs/dbraw/zinc/87/79/94/266877994.db2.gz KLEDEWYDMWEVLG-UHFFFAOYSA-N 0 2 300.387 2.310 10 30 DEEELN C=C[C@H](C)NC(=O)N=c1nc(-c2cccc(OC)c2)[nH]s1 ZINC000350173577 527559638 /nfs/dbraw/zinc/55/96/38/527559638.db2.gz CWKBKADQPQMOQM-VIFPVBQESA-N 0 2 304.375 2.332 10 30 DEEELN COC(=O)CCCN1C(=O)c2c(cc(F)c(F)c2F)C1C#N ZINC000071680156 191005426 /nfs/dbraw/zinc/00/54/26/191005426.db2.gz TXCFHVIVTADCOQ-SECBINFHSA-N 0 2 312.247 2.078 10 30 DEEELN COC(=O)CCCN1C(=O)c2c(cc(F)c(F)c2F)[C@H]1C#N ZINC000071680156 191005429 /nfs/dbraw/zinc/00/54/29/191005429.db2.gz TXCFHVIVTADCOQ-SECBINFHSA-N 0 2 312.247 2.078 10 30 DEEELN CC[C@H](C#N)S(=O)(=O)Nc1ccc(Br)c(C)n1 ZINC000091507427 193066722 /nfs/dbraw/zinc/06/67/22/193066722.db2.gz SWZMRXUUMGUCEO-MRVPVSSYSA-N 0 2 318.196 2.196 10 30 DEEELN N#CCOc1ccc(NS(=O)(=O)c2cccnc2Cl)cc1 ZINC000040431280 183066079 /nfs/dbraw/zinc/06/60/79/183066079.db2.gz VMLVKEGDENYOPE-UHFFFAOYSA-N 0 2 323.761 2.438 10 30 DEEELN N#Cc1ccc(CSc2n[nH]c(=O)[nH]2)c(Br)c1 ZINC000191503638 225111630 /nfs/dbraw/zinc/11/16/30/225111630.db2.gz DKXNZJAZLCFXPO-UHFFFAOYSA-N 0 2 311.164 2.437 10 30 DEEELN Cc1cc(S(=O)(=O)Nc2ccccc2C#N)cc(N)c1F ZINC000164456180 186159383 /nfs/dbraw/zinc/15/93/83/186159383.db2.gz FCXGMFPJNCUBDJ-UHFFFAOYSA-N 0 2 305.334 2.389 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CC(C3CCC3)C2)cc1C#N ZINC000580969103 357110712 /nfs/dbraw/zinc/11/07/12/357110712.db2.gz KNQMOYNTUAYLFM-UHFFFAOYSA-N 0 2 303.387 2.253 10 30 DEEELN C=CCSCCNS(=O)(=O)c1onc(C2CC2)c1Cl ZINC000601322001 360007646 /nfs/dbraw/zinc/00/76/46/360007646.db2.gz WPRHWBBVHHVJDG-UHFFFAOYSA-N 0 2 322.839 2.403 10 30 DEEELN C=CC[N@H+](Cc1cc(C(=O)[O-])nn1C)Cc1ccc(OC)cc1 ZINC000635299136 406490623 /nfs/dbraw/zinc/49/06/23/406490623.db2.gz OEXNMBMJQWOUID-UHFFFAOYSA-N 0 2 315.373 2.315 10 30 DEEELN C=CC[N@@H+](Cc1cc(C(=O)[O-])nn1C)Cc1ccc(OC)cc1 ZINC000635299136 406490626 /nfs/dbraw/zinc/49/06/26/406490626.db2.gz OEXNMBMJQWOUID-UHFFFAOYSA-N 0 2 315.373 2.315 10 30 DEEELN Cc1ccc(NC(=O)CC2S/C(=N\C3CC3)NC2=O)cc1 ZINC000007126264 651761354 /nfs/dbraw/zinc/76/13/54/651761354.db2.gz LWOLMIJHFZTKHQ-LBPRGKRZSA-N 0 2 303.387 2.074 10 30 DEEELN CC(C)C(=O)N1CCC(/N=C/c2cc([N+](=O)[O-])ccc2O)CC1 ZINC000192754012 684456342 /nfs/dbraw/zinc/45/63/42/684456342.db2.gz CQYPIHCDRVNSCK-LICLKQGHSA-N 0 2 319.361 2.366 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N2CCC[C@@H]2C2CC2)cc1 ZINC000082358712 185177801 /nfs/dbraw/zinc/17/78/01/185177801.db2.gz KMWWSYWICOUHIW-CQSZACIVSA-N 0 2 308.403 2.472 10 30 DEEELN C=CCOCCCNC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000618523435 363515658 /nfs/dbraw/zinc/51/56/58/363515658.db2.gz HUFCJXZOPQIZKP-UHFFFAOYSA-N 0 2 319.336 2.040 10 30 DEEELN C=CC[C@@H]1CCN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)C1 ZINC000600214988 359692747 /nfs/dbraw/zinc/69/27/47/359692747.db2.gz XFIKXPLTEMDGHU-SNVBAGLBSA-N 0 2 303.387 2.419 10 30 DEEELN C#Cc1cccc(NS(=O)(=O)c2cc(N)cc(C)c2F)c1 ZINC000159477391 197356816 /nfs/dbraw/zinc/35/68/16/197356816.db2.gz XTDCWTYACJGXPT-UHFFFAOYSA-N 0 2 304.346 2.498 10 30 DEEELN COCc1csc(NS(=O)(=O)c2ccc(C#N)cc2C)n1 ZINC000172675229 402669802 /nfs/dbraw/zinc/66/98/02/402669802.db2.gz KIXMKKJINVHMLX-UHFFFAOYSA-N 0 2 323.399 2.270 10 30 DEEELN CCOC(=O)[C@@H](CC1CC1)/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000751889988 639132961 /nfs/dbraw/zinc/13/29/61/639132961.db2.gz HJGTXYZKWLKXHW-WPBJZHHJSA-N 0 2 306.318 2.451 10 30 DEEELN C=C(C)COCCNC(=O)c1sc(NC(C)(C)C)nc1N ZINC000164248412 186153157 /nfs/dbraw/zinc/15/31/57/186153157.db2.gz KGEOQIFGPNPETG-UHFFFAOYSA-N 0 2 312.439 2.258 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NC[C@@H]2CCCCS2)cc1C#N ZINC000541471404 285167603 /nfs/dbraw/zinc/16/76/03/285167603.db2.gz SFCNVQRXSHQQCV-JTQLQIEISA-N 0 2 323.443 2.396 10 30 DEEELN COc1ccccc1NC(O)=NS(=O)(=O)c1ccccc1 ZINC000001616856 401708830 /nfs/dbraw/zinc/70/88/30/401708830.db2.gz GCJARYIZMAZEMN-UHFFFAOYSA-N 0 2 306.343 2.410 10 30 DEEELN Cc1cc(S(=O)(=O)Nc2ccn(CCC#N)n2)c(C)s1 ZINC000117740748 401882813 /nfs/dbraw/zinc/88/28/13/401882813.db2.gz QUMSPXFSPJGNTI-UHFFFAOYSA-N 0 2 310.404 2.276 10 30 DEEELN Cc1cc(C#N)ccc1CN1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000186213853 402411403 /nfs/dbraw/zinc/41/14/03/402411403.db2.gz SUHAIIUMNMFWGU-UHFFFAOYSA-N 0 2 323.444 2.308 10 30 DEEELN N#Cc1cccc(CN2CCCC[C@H]2c2n[nH]c(=O)[nH]2)c1F ZINC000333689817 403817515 /nfs/dbraw/zinc/81/75/15/403817515.db2.gz MISSAHJVSQOORD-LBPRGKRZSA-N 0 2 301.325 2.248 10 30 DEEELN N#Cc1cc(F)ccc1NS(=O)(=O)c1ccc(N)c(F)c1 ZINC000131126500 196141409 /nfs/dbraw/zinc/14/14/09/196141409.db2.gz UUMSGFUOBPWFHV-UHFFFAOYSA-N 0 2 309.297 2.219 10 30 DEEELN CC(C)c1csc(NS(=O)(=O)c2cncc(C#N)c2)n1 ZINC000312992708 535377801 /nfs/dbraw/zinc/37/78/01/535377801.db2.gz XTWYOHJNLLHRCN-UHFFFAOYSA-N 0 2 308.388 2.334 10 30 DEEELN CC[C@@H](C#N)S(=O)(=O)Nc1c2nsnc2ccc1Cl ZINC000088486503 185253073 /nfs/dbraw/zinc/25/30/73/185253073.db2.gz UPQAGYPUGSHNFF-LURJTMIESA-N 0 2 316.795 2.389 10 30 DEEELN COc1ccc(Cl)c2c1C(=O)N(Cc1cnn(C)c1)C2C#N ZINC000071680852 191006995 /nfs/dbraw/zinc/00/69/95/191006995.db2.gz IFUSYKVXBHZXRH-LLVKDONJSA-N 0 2 316.748 2.303 10 30 DEEELN COc1ccc(Cl)c2c1C(=O)N(Cc1cnn(C)c1)[C@@H]2C#N ZINC000071680852 191006997 /nfs/dbraw/zinc/00/69/97/191006997.db2.gz IFUSYKVXBHZXRH-LLVKDONJSA-N 0 2 316.748 2.303 10 30 DEEELN CCCCOc1ccc([C@@H]2NC(=S)NC(=O)[C@H]2C#N)cc1 ZINC000059378560 184137750 /nfs/dbraw/zinc/13/77/50/184137750.db2.gz RGYYUGDYIZNWGS-STQMWFEESA-N 0 2 303.387 2.051 10 30 DEEELN N#Cc1nc(NC(=O)CCCc2ccc(F)c(F)c2)[nH]c1C#N ZINC000125204609 195723547 /nfs/dbraw/zinc/72/35/47/195723547.db2.gz RCMJGDOZUHEADF-UHFFFAOYSA-N 0 2 315.283 2.393 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCC[C@H]2CCCCO2)cc1C#N ZINC000357052366 147031380 /nfs/dbraw/zinc/03/13/80/147031380.db2.gz DOHPGCBGSFRISF-LLVKDONJSA-N 0 2 321.402 2.070 10 30 DEEELN Cc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c1C ZINC000160496305 402348381 /nfs/dbraw/zinc/34/83/81/402348381.db2.gz GNVBCEYVZZCXAJ-UHFFFAOYSA-N 0 2 310.766 2.352 10 30 DEEELN Cc1[nH]nc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c1C ZINC000160496305 402348383 /nfs/dbraw/zinc/34/83/83/402348383.db2.gz GNVBCEYVZZCXAJ-UHFFFAOYSA-N 0 2 310.766 2.352 10 30 DEEELN CC[C@@H]1CO[C@@H](C)CN1C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000444466872 287243507 /nfs/dbraw/zinc/24/35/07/287243507.db2.gz ZKRMSQVVOQEGMD-GXSJLCMTSA-N 0 2 321.402 2.020 10 30 DEEELN O=[N+]([O-])c1ccc(O)c(/C=N\C[C@@H](O)Cc2ccccc2)c1 ZINC000254950763 622789770 /nfs/dbraw/zinc/78/97/70/622789770.db2.gz WGBCYTPVNHFSPM-HAKPAVFJSA-N 0 2 300.314 2.323 10 30 DEEELN C=CCCc1ccccc1NC(=O)CC1SC(=N)NC1=O ZINC000800592613 645290498 /nfs/dbraw/zinc/29/04/98/645290498.db2.gz VHSXQXVSOSLKTF-LBPRGKRZSA-N 0 2 303.387 2.300 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N[C@H]2CCC(F)(F)C2)cc1C#N ZINC000610795286 361469051 /nfs/dbraw/zinc/46/90/51/361469051.db2.gz NFPANNLXCVAKPC-QMMMGPOBSA-N 0 2 313.329 2.298 10 30 DEEELN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(-c2nc(=O)o[nH]2)c1 ZINC000620301428 364012780 /nfs/dbraw/zinc/01/27/80/364012780.db2.gz BNCBDZJJMWYORI-OKILXGFUSA-N 0 2 311.341 2.353 10 30 DEEELN Cc1nc(NS(=O)(=O)c2ccc(C#N)cc2)cc(C2CC2)n1 ZINC000127479369 401737102 /nfs/dbraw/zinc/73/71/02/401737102.db2.gz WKONFJBPKSHYCW-UHFFFAOYSA-N 0 2 314.370 2.335 10 30 DEEELN COCc1csc(NS(=O)(=O)c2cc(C#N)ccc2C)n1 ZINC000115928073 401838977 /nfs/dbraw/zinc/83/89/77/401838977.db2.gz CYSDJZQCWRSZDG-UHFFFAOYSA-N 0 2 323.399 2.270 10 30 DEEELN N#Cc1nc(NC(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)[nH]c1C#N ZINC000109085574 402267784 /nfs/dbraw/zinc/26/77/84/402267784.db2.gz PAUDKRKUUSRAHA-BDAKNGLRSA-N 0 2 313.267 2.173 10 30 DEEELN C=CCOCCNC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000365560671 404691260 /nfs/dbraw/zinc/69/12/60/404691260.db2.gz MFPZYTYKPAVLLT-UHFFFAOYSA-N 0 2 310.404 2.013 10 30 DEEELN Cc1nsc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)n1 ZINC000129033429 196014382 /nfs/dbraw/zinc/01/43/82/196014382.db2.gz OVCZRDGBHFUHDZ-UHFFFAOYSA-N 0 2 314.779 2.172 10 30 DEEELN Cn1cc(CN2C(=O)c3c(cc(F)c(F)c3F)C2C#N)cn1 ZINC000071680131 191004990 /nfs/dbraw/zinc/00/49/90/191004990.db2.gz GUELRYQQLYQQGL-JTQLQIEISA-N 0 2 306.247 2.058 10 30 DEEELN C#CC[C@H](C)n1c(=O)[nH]c(O)c(-c2cccc(Cl)c2)c1=O ZINC000133714353 186009340 /nfs/dbraw/zinc/00/93/40/186009340.db2.gz BJDXYIGDEOZCJG-VIFPVBQESA-N 0 2 304.733 2.147 10 30 DEEELN C#CC[C@H](C)n1c(O)c(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000133714353 186009341 /nfs/dbraw/zinc/00/93/41/186009341.db2.gz BJDXYIGDEOZCJG-VIFPVBQESA-N 0 2 304.733 2.147 10 30 DEEELN C=C(C)COCCNC(=O)c1sc(NCC(C)C)nc1N ZINC000164247634 186153232 /nfs/dbraw/zinc/15/32/32/186153232.db2.gz VIINXVFCMQKVRQ-UHFFFAOYSA-N 0 2 312.439 2.116 10 30 DEEELN Cc1ncc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C#N ZINC000312677860 145354573 /nfs/dbraw/zinc/35/45/73/145354573.db2.gz CNLHBGDPHPBTJA-UHFFFAOYSA-N 0 2 308.750 2.111 10 30 DEEELN C=CC[C@@H](CO)NC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000352960274 404704700 /nfs/dbraw/zinc/70/47/00/404704700.db2.gz WTABTGYDJQYIMW-VIFPVBQESA-N 0 2 324.431 2.055 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CC3(C2)CCCC3)cc1C#N ZINC000548645406 406535866 /nfs/dbraw/zinc/53/58/66/406535866.db2.gz QAPHUPDPYUWSCH-UHFFFAOYSA-N 0 2 303.387 2.397 10 30 DEEELN COC(=O)c1coc(C(=O)C(C#N)c2nc3ccccc3n2C)c1 ZINC000185246969 337203700 /nfs/dbraw/zinc/20/37/00/337203700.db2.gz ZKUAVRDETGOBOC-LLVKDONJSA-N 0 2 323.308 2.443 10 30 DEEELN C#CCC(CC#C)C(=O)Nc1nc(-c2c(F)cccc2F)n[nH]1 ZINC000376681524 526676651 /nfs/dbraw/zinc/67/66/51/526676651.db2.gz QMKROZBYANXSDT-UHFFFAOYSA-N 0 2 314.295 2.351 10 30 DEEELN COc1ccc(Cl)c2c1C(=O)N(Cc1cnn(C)c1)C2C#N ZINC000071680853 191007679 /nfs/dbraw/zinc/00/76/79/191007679.db2.gz IFUSYKVXBHZXRH-NSHDSACASA-N 0 2 316.748 2.303 10 30 DEEELN COc1ccc(Cl)c2c1C(=O)N(Cc1cnn(C)c1)[C@H]2C#N ZINC000071680853 191007682 /nfs/dbraw/zinc/00/76/82/191007682.db2.gz IFUSYKVXBHZXRH-NSHDSACASA-N 0 2 316.748 2.303 10 30 DEEELN C=C[C@@H]1OCC[C@H]1NC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000578597924 356841413 /nfs/dbraw/zinc/84/14/13/356841413.db2.gz QANQXKWDGGJCCV-ZJUUUORDSA-N 0 2 322.415 2.154 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCC2(SC)CCC2)cc1C#N ZINC000447638200 533076798 /nfs/dbraw/zinc/07/67/98/533076798.db2.gz WEFFURIBDYTWEU-UHFFFAOYSA-N 0 2 323.443 2.396 10 30 DEEELN Cn1cc[nH+]c1C[C@@H]1CCC[N@H+](C[C@@H](O)c2ccc(C#N)cc2)C1 ZINC000252744127 145200764 /nfs/dbraw/zinc/20/07/64/145200764.db2.gz VUTPIEIBMRLCAO-FUHWJXTLSA-N 0 2 324.428 2.280 10 30 DEEELN Cc1cc(C#N)ccc1C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000178662206 402522932 /nfs/dbraw/zinc/52/29/32/402522932.db2.gz CDJPOZXXAPSQBB-UHFFFAOYSA-N 0 2 320.308 2.462 10 30 DEEELN C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3C[C@H]3C)cc2[nH]c1=S ZINC000170807542 402527142 /nfs/dbraw/zinc/52/71/42/402527142.db2.gz TYYLIHHREKUUOQ-BXKDBHETSA-N 0 2 315.398 2.383 10 30 DEEELN C#CC[C@@H](C)n1c(=O)[nH]c(O)c(-c2ccc(Cl)cc2)c1=O ZINC000133712000 196331604 /nfs/dbraw/zinc/33/16/04/196331604.db2.gz JIOWZJSDTTUOFE-SECBINFHSA-N 0 2 304.733 2.147 10 30 DEEELN C#CC[C@@H](C)n1c(O)c(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000133712000 196331606 /nfs/dbraw/zinc/33/16/06/196331606.db2.gz JIOWZJSDTTUOFE-SECBINFHSA-N 0 2 304.733 2.147 10 30 DEEELN CC(C)C(=O)N1CCC(/N=C\c2cc([N+](=O)[O-])ccc2O)CC1 ZINC000255628736 625570844 /nfs/dbraw/zinc/57/08/44/625570844.db2.gz CQYPIHCDRVNSCK-YVLHZVERSA-N 0 2 319.361 2.366 10 30 DEEELN CC(C)C[C@H](C)OCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122626433 625105069 /nfs/dbraw/zinc/10/50/69/625105069.db2.gz RBDOMJQWICBXES-STQMWFEESA-N 0 2 305.378 2.153 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCC[C@](C)(C#N)C2)cc1C#N ZINC000612370335 361806433 /nfs/dbraw/zinc/80/64/33/361806433.db2.gz ZMFMUQAEJADPKR-OAHLLOKOSA-N 0 2 316.386 2.147 10 30 DEEELN COC(=O)CCCN1C(=O)c2c(cc(F)c(F)c2F)C1C#N ZINC000071680157 191006117 /nfs/dbraw/zinc/00/61/17/191006117.db2.gz TXCFHVIVTADCOQ-VIFPVBQESA-N 0 2 312.247 2.078 10 30 DEEELN COC(=O)CCCN1C(=O)c2c(cc(F)c(F)c2F)[C@@H]1C#N ZINC000071680157 191006120 /nfs/dbraw/zinc/00/61/20/191006120.db2.gz TXCFHVIVTADCOQ-VIFPVBQESA-N 0 2 312.247 2.078 10 30 DEEELN CC(C)c1c(O)n(-c2cc(Cl)ccc2C#N)c(=O)[nH]c1=O ZINC000164401410 186158754 /nfs/dbraw/zinc/15/87/54/186158754.db2.gz DEZIQODZQKUPQH-NSHDSACASA-N 0 2 305.721 2.067 10 30 DEEELN Cc1ccn2ncc(C(=O)[C@H](C#N)c3nc4ccccc4[nH]3)c2n1 ZINC000171033574 402551315 /nfs/dbraw/zinc/55/13/15/402551315.db2.gz FWKJEMBAHPGTPC-NSHDSACASA-N 0 2 316.324 2.404 10 30 DEEELN Cc1ccn2ncc(C(=O)C(C#N)c3nc4ccccc4[nH]3)c2n1 ZINC000171033574 402551319 /nfs/dbraw/zinc/55/13/19/402551319.db2.gz FWKJEMBAHPGTPC-NSHDSACASA-N 0 2 316.324 2.404 10 30 DEEELN C=C(C)COCCNC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000358545493 404765591 /nfs/dbraw/zinc/76/55/91/404765591.db2.gz ZSGTYOATZSEJIZ-UHFFFAOYSA-N 0 2 324.431 2.403 10 30 DEEELN Cc1ccccc1SCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122839826 684119660 /nfs/dbraw/zinc/11/96/60/684119660.db2.gz NPYIAPDTAWOUFL-GFCCVEGCSA-N 0 2 313.382 2.412 10 30 DEEELN C[C@@H](c1cccc(Br)c1)n1cc(C#N)c(=O)[nH]c1=O ZINC000094343107 193362644 /nfs/dbraw/zinc/36/26/44/193362644.db2.gz DBQMCWFZQJLXRG-QMMMGPOBSA-N 0 2 320.146 2.192 10 30 DEEELN C[C@@H](NC(=O)N1CCN(c2ncccc2C#N)CC1)C(C)(C)C ZINC000112461991 194477221 /nfs/dbraw/zinc/47/72/21/194477221.db2.gz CPMCDXUDQKPGKM-CYBMUJFWSA-N 0 2 315.421 2.219 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCC2(SC)CC2)cc1C#N ZINC000447616267 533077159 /nfs/dbraw/zinc/07/71/59/533077159.db2.gz XAGHUVMHSPHKTE-UHFFFAOYSA-N 0 2 309.416 2.006 10 30 DEEELN CN(CC#Cc1ccccc1)Cc1nc(=O)c2sccc2[nH]1 ZINC000192191927 529823009 /nfs/dbraw/zinc/82/30/09/529823009.db2.gz XXWDCZRXMGUCMJ-UHFFFAOYSA-N 0 2 309.394 2.468 10 30 DEEELN CC(=O)NCCN1C(=O)c2c(cc(Cl)cc2Cl)[C@@H]1C#N ZINC000071681657 191006342 /nfs/dbraw/zinc/00/63/42/191006342.db2.gz SKIHXLJZPNFSCI-NSHDSACASA-N 0 2 312.156 2.150 10 30 DEEELN CC(=O)NCCN1C(=O)c2c(cc(Cl)cc2Cl)C1C#N ZINC000071681657 191006345 /nfs/dbraw/zinc/00/63/45/191006345.db2.gz SKIHXLJZPNFSCI-NSHDSACASA-N 0 2 312.156 2.150 10 30 DEEELN C=CCC[C@@H](NC(=O)c1c(O)cc(F)cc1F)C(=O)OCC ZINC000590882579 357634676 /nfs/dbraw/zinc/63/46/76/357634676.db2.gz UIRJDVHMBFCYDG-LLVKDONJSA-N 0 2 313.300 2.298 10 30 DEEELN C=C(C)C[C@@H](NC(=O)c1cc(F)c(O)c(Cl)c1)C(=O)OC ZINC000601788929 360151477 /nfs/dbraw/zinc/15/14/77/360151477.db2.gz YYWKHUXBMJYMMS-LLVKDONJSA-N 0 2 315.728 2.422 10 30 DEEELN C#CC[N@@H+](CC(=O)[O-])Cc1cc(F)cc(Br)c1 ZINC000093996441 193337045 /nfs/dbraw/zinc/33/70/45/193337045.db2.gz YHHAAKWNTNWJMF-UHFFFAOYSA-N 0 2 300.127 2.108 10 30 DEEELN C#CC[N@H+](CC(=O)[O-])Cc1cc(F)cc(Br)c1 ZINC000093996441 193337046 /nfs/dbraw/zinc/33/70/46/193337046.db2.gz YHHAAKWNTNWJMF-UHFFFAOYSA-N 0 2 300.127 2.108 10 30 DEEELN Cc1cc(N)cc(S(=O)(=O)Nc2cccc(C#N)c2)c1F ZINC000159446595 197354577 /nfs/dbraw/zinc/35/45/77/197354577.db2.gz OOPUUGKDVMDGSW-UHFFFAOYSA-N 0 2 305.334 2.389 10 30 DEEELN N#Cc1cc(S(=O)(=O)Nc2noc(C3CC3)n2)ccc1Cl ZINC000180784299 402625496 /nfs/dbraw/zinc/62/54/96/402625496.db2.gz UQMQSCXEIDMFGW-UHFFFAOYSA-N 0 2 324.749 2.273 10 30 DEEELN N#Cc1nc(NC(=O)Cc2ccc(Cl)c(F)c2)[nH]c1C#N ZINC000573068844 326017840 /nfs/dbraw/zinc/01/78/40/326017840.db2.gz CZASRMZJGNJVGW-UHFFFAOYSA-N 0 2 303.684 2.127 10 30 DEEELN CCOC(=O)[C@@H](CC1CC1)/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000751889985 639133000 /nfs/dbraw/zinc/13/30/00/639133000.db2.gz HJGTXYZKWLKXHW-BPKVKKHESA-N 0 2 306.318 2.451 10 30 DEEELN N#C[C@@H](C(=O)[C@@H]1CCCCS1(=O)=O)c1cc(F)cc(F)c1 ZINC000168527498 197724520 /nfs/dbraw/zinc/72/45/20/197724520.db2.gz UVWPFGQJZPSHRD-OLZOCXBDSA-N 0 2 313.325 2.108 10 30 DEEELN Cc1cc(S(=O)(=O)Nc2ncn(C(C)(C)C)n2)ccc1C#N ZINC000446760306 238818860 /nfs/dbraw/zinc/81/88/60/238818860.db2.gz FZWGBXUURRGJBN-UHFFFAOYSA-N 0 2 319.390 2.014 10 30 DEEELN CCCc1cc(NS(=O)(=O)c2cc(C#N)ccc2C)[nH]n1 ZINC000126508666 401697482 /nfs/dbraw/zinc/69/74/82/401697482.db2.gz SFNOXYGBTBZVIM-UHFFFAOYSA-N 0 2 304.375 2.343 10 30 DEEELN C=CCn1c(=O)c2ccc(C(=O)N[C@H]3C[C@H]3C)cc2[nH]c1=S ZINC000170807536 402527341 /nfs/dbraw/zinc/52/73/41/402527341.db2.gz TYYLIHHREKUUOQ-SKDRFNHKSA-N 0 2 315.398 2.383 10 30 DEEELN C=CCN(CC(F)(F)F)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000273284885 402990675 /nfs/dbraw/zinc/99/06/75/402990675.db2.gz XEQBQMUXPYSETP-UHFFFAOYSA-N 0 2 304.224 2.491 10 30 DEEELN C[N@@H+](CC(=O)NCC1CC1)C[C@@H]1CC[NH+](C)[C@H]1c1cccnc1 ZINC000328634999 404120662 /nfs/dbraw/zinc/12/06/62/404120662.db2.gz NAOVAYCNFKBYKF-WMZOPIPTSA-N 0 2 316.449 2.373 10 30 DEEELN C=C(C)CS(=O)(=O)Nc1ccc([NH+]2CCCC2)cc1C(=O)[O-] ZINC000572175001 337595016 /nfs/dbraw/zinc/59/50/16/337595016.db2.gz SFFNYVLGHVIDDK-UHFFFAOYSA-N 0 2 324.402 2.303 10 30 DEEELN CCOC(=O)[C@H](CC1CC1)/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000751889986 639132754 /nfs/dbraw/zinc/13/27/54/639132754.db2.gz HJGTXYZKWLKXHW-LWLPBDFMSA-N 0 2 306.318 2.451 10 30 DEEELN Cc1cc(C(C#N)C(=O)Cn2ncc3ccccc32)nc(C)n1 ZINC000730687427 647381501 /nfs/dbraw/zinc/38/15/01/647381501.db2.gz WJJGCOFVXLBCIA-AWEZNQCLSA-N 0 2 305.341 2.320 10 30 DEEELN Cc1cc([C@H](C#N)C(=O)Cn2ncc3ccccc32)nc(C)n1 ZINC000730687427 647381502 /nfs/dbraw/zinc/38/15/02/647381502.db2.gz WJJGCOFVXLBCIA-AWEZNQCLSA-N 0 2 305.341 2.320 10 30 DEEELN COc1cccc([C@@H]2C[C@@H]2C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)c1 ZINC000252647327 685193836 /nfs/dbraw/zinc/19/38/36/685193836.db2.gz JFAVSPHKQAWXQX-SOUVJXGZSA-N 0 2 323.352 2.124 10 30 DEEELN CC[C@H]1CN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)CCS1 ZINC000440654075 405321834 /nfs/dbraw/zinc/32/18/34/405321834.db2.gz LBACLHKEBFMHAP-JTQLQIEISA-N 0 2 323.443 2.348 10 30 DEEELN C=C(C)COCCNS(=O)(=O)c1onc(C2CC2)c1Cl ZINC000632104596 406004056 /nfs/dbraw/zinc/00/40/56/406004056.db2.gz JZOVZWUDEFQTLS-UHFFFAOYSA-N 0 2 320.798 2.076 10 30 DEEELN CC[C@H](C#N)S(=O)(=O)Nc1ncc(Br)cc1C ZINC000129640493 196064479 /nfs/dbraw/zinc/06/44/79/196064479.db2.gz LCOQZAUFJMNYKT-SECBINFHSA-N 0 2 318.196 2.196 10 30 DEEELN COC(=O)c1coc(C(=O)C(C#N)c2nc3ccccc3n2C)c1 ZINC000185246950 337203670 /nfs/dbraw/zinc/20/36/70/337203670.db2.gz ZKUAVRDETGOBOC-NSHDSACASA-N 0 2 323.308 2.443 10 30 DEEELN Cc1nn(C)c(C)c1CCN1C(=O)c2ccc(F)cc2[C@@H]1C#N ZINC000071678423 191005787 /nfs/dbraw/zinc/00/57/87/191005787.db2.gz BPACCANMHPCJFL-INIZCTEOSA-N 0 2 312.348 2.439 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NC[C@@H]2C[C@H]2C(C)C)cc1C#N ZINC000456328356 247092784 /nfs/dbraw/zinc/09/27/84/247092784.db2.gz KPZKPGGUTGPHBD-QWRGUYRKSA-N 0 2 305.403 2.403 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N[C@H]2C[C@@H](OC(C)C)C2)cc1C#N ZINC000457847227 248043873 /nfs/dbraw/zinc/04/38/73/248043873.db2.gz CILYYAJAXSVEAS-PHIMTYICSA-N 0 2 321.402 2.067 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCC2CC(F)(F)C2)cc1C#N ZINC000358826464 147214180 /nfs/dbraw/zinc/21/41/80/147214180.db2.gz QJJGSAFIBHJCOT-UHFFFAOYSA-N 0 2 313.329 2.156 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N2C[C@@H]3CCC[C@H]3C2)cc1 ZINC000048524548 402001275 /nfs/dbraw/zinc/00/12/75/402001275.db2.gz PKQBPWYWZYXMOA-STQMWFEESA-N 0 2 308.403 2.330 10 30 DEEELN N#C[C@@H](NC(=O)C1=NN(c2ccc(Cl)cc2)CC1=O)C1CC1 ZINC000194074585 424872858 /nfs/dbraw/zinc/87/28/58/424872858.db2.gz NSIQYJCIIRYBIX-GFCCVEGCSA-N 0 2 316.748 2.263 10 30 DEEELN COC1(CNC(=O)c2cc(C#N)c(SC)[nH]c2=O)CCCC1 ZINC000452184811 536673923 /nfs/dbraw/zinc/67/39/23/536673923.db2.gz XTSPEEALNPQCNB-UHFFFAOYSA-N 0 2 321.402 2.070 10 30 DEEELN CC(=O)c1ccc(-c2ccc(S(=O)(=O)N=C(N)O)cc2)cc1 ZINC000071709164 191011308 /nfs/dbraw/zinc/01/13/08/191011308.db2.gz BSRASVDCGLPZFE-UHFFFAOYSA-N 0 2 318.354 2.118 10 30 DEEELN N#Cc1c[nH]nc1NC(=O)c1ccc(Br)cc1O ZINC000093334885 193233182 /nfs/dbraw/zinc/23/31/82/193233182.db2.gz SNVWHMXJGHFGPN-UHFFFAOYSA-N 0 2 307.107 2.002 10 30 DEEELN Cn1cc[nH+]c1C[C@H]1CCC[N@H+](C[C@@H](O)c2ccc(C#N)cc2)C1 ZINC000252744128 145201103 /nfs/dbraw/zinc/20/11/03/145201103.db2.gz VUTPIEIBMRLCAO-SJLPKXTDSA-N 0 2 324.428 2.280 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCOC(C)(C)[C@H]2C)cc1C#N ZINC000358937103 147233690 /nfs/dbraw/zinc/23/36/90/147233690.db2.gz PQUGQNRQPSZZFT-SECBINFHSA-N 0 2 321.402 2.020 10 30 DEEELN Cc1cc(/C=N/n2c(S)nnc(C)c2=O)c(C)n1CC(C)C ZINC000008228318 401750137 /nfs/dbraw/zinc/75/01/37/401750137.db2.gz JSVIHCRCYOIPGI-FRKPEAEDSA-N 0 2 319.434 2.192 10 30 DEEELN Cc1csc(C(C#N)C(=O)c2cnc3c(C)cccn3c2=O)n1 ZINC000091104475 401994382 /nfs/dbraw/zinc/99/43/82/401994382.db2.gz NZKLEYFHFQTWKL-NSHDSACASA-N 0 2 324.365 2.258 10 30 DEEELN CC#CCN(C)C(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000455148351 405380878 /nfs/dbraw/zinc/38/08/78/405380878.db2.gz IBBLOUUOKRDWKG-UHFFFAOYSA-N 0 2 306.416 2.484 10 30 DEEELN C=CCCCCCNC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000564734086 341507917 /nfs/dbraw/zinc/50/79/17/341507917.db2.gz CKXYAQRMGLXJMR-UHFFFAOYSA-N 0 2 316.361 2.221 10 30 DEEELN C=CCSCCNC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000195729682 527003818 /nfs/dbraw/zinc/00/38/18/527003818.db2.gz VJUNDEGHWSUPLD-UHFFFAOYSA-N 0 2 303.387 2.293 10 30 DEEELN C#CC[C@@H](C)n1c(=O)[nH]c(O)c(-c2ccccc2Cl)c1=O ZINC000133717817 186009470 /nfs/dbraw/zinc/00/94/70/186009470.db2.gz RYYHQKBHZNUCLI-SECBINFHSA-N 0 2 304.733 2.147 10 30 DEEELN C#CC[C@@H](C)n1c(O)c(-c2ccccc2Cl)c(=O)[nH]c1=O ZINC000133717817 186009472 /nfs/dbraw/zinc/00/94/72/186009472.db2.gz RYYHQKBHZNUCLI-SECBINFHSA-N 0 2 304.733 2.147 10 30 DEEELN CCn1cc(-c2[nH]ncc2C(=O)NC[C@@H]2CCCC[C@@H]2O)cn1 ZINC000330331224 539937707 /nfs/dbraw/zinc/93/77/07/539937707.db2.gz XKHOOSCYMADAON-FZMZJTMJSA-N 0 2 317.393 2.149 10 30 DEEELN C/C(=N/O)c1csc(NS(=O)(=O)c2ccccc2F)n1 ZINC000080873324 192197148 /nfs/dbraw/zinc/19/71/48/192197148.db2.gz KMILSUYBJBCVTG-AUWJEWJLSA-N 0 2 315.351 2.281 10 30 DEEELN CC(C)c1csc(NS(=O)(=O)c2ccc(C#N)nc2)n1 ZINC000165822104 402478936 /nfs/dbraw/zinc/47/89/36/402478936.db2.gz KFEZELZYZBOXCU-UHFFFAOYSA-N 0 2 308.388 2.334 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCCCC(F)(F)F)cc1C#N ZINC000440893960 405330167 /nfs/dbraw/zinc/33/01/67/405330167.db2.gz MUTJFDFHFQUHFV-UHFFFAOYSA-N 0 2 319.308 2.453 10 30 DEEELN CCOc1ccccc1CCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000026271738 267360784 /nfs/dbraw/zinc/36/07/84/267360784.db2.gz MVIQXVNLTWWEOS-UHFFFAOYSA-N 0 2 309.329 2.123 10 30 DEEELN N#Cc1c(F)cccc1S(=O)(=O)Nc1cc(F)ccc1N ZINC000070394593 190885053 /nfs/dbraw/zinc/88/50/53/190885053.db2.gz LCQGOEXPBPHRBG-UHFFFAOYSA-N 0 2 309.297 2.219 10 30 DEEELN O=S(=O)(Nc1ccc(F)c(C#CCO)c1)c1cccs1 ZINC000164404537 186158454 /nfs/dbraw/zinc/15/84/54/186158454.db2.gz GUDNSRKAGURRCC-UHFFFAOYSA-N 0 2 311.359 2.032 10 30 DEEELN C#CCOc1ccccc1NC(=O)C(=O)NC1(CC)CCC1 ZINC000194647740 201268822 /nfs/dbraw/zinc/26/88/22/201268822.db2.gz GIXZGNBZCOOXST-UHFFFAOYSA-N 0 2 300.358 2.086 10 30 DEEELN CC[C@@H](C#N)S(=O)(=O)Nc1ccc(Br)c(C)n1 ZINC000091507425 193066955 /nfs/dbraw/zinc/06/69/55/193066955.db2.gz SWZMRXUUMGUCEO-QMMMGPOBSA-N 0 2 318.196 2.196 10 30 DEEELN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc2nn[nH]c2c1 ZINC000175834764 402836823 /nfs/dbraw/zinc/83/68/23/402836823.db2.gz VMPQPHOUIXYCDI-SNVBAGLBSA-N 0 2 307.313 2.236 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCc2ncc(C)s2)cc1C#N ZINC000525258127 406478795 /nfs/dbraw/zinc/47/87/95/406478795.db2.gz UTDOAYOKVFPBNS-UHFFFAOYSA-N 0 2 320.399 2.076 10 30 DEEELN N#C[C@H](c1nccnc1Cl)S(=O)(=O)c1ccc(F)cc1 ZINC000584628558 337376336 /nfs/dbraw/zinc/37/63/36/337376336.db2.gz NDWJNQCCSNAVAM-SNVBAGLBSA-N 0 2 311.725 2.308 10 30 DEEELN COc1ccccc1[C@H](O)C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000032075017 683877811 /nfs/dbraw/zinc/87/78/11/683877811.db2.gz ZSZYUPDPNXRPTF-GFHWABCWSA-N 0 2 316.313 2.462 10 30 DEEELN C/C(=N/O)c1csc(NS(=O)(=O)c2cccc(F)c2)n1 ZINC000080873433 192197325 /nfs/dbraw/zinc/19/73/25/192197325.db2.gz VGFXUSZPKMARQS-AUWJEWJLSA-N 0 2 315.351 2.281 10 30 DEEELN C[C@H](c1ccc(Br)cc1)n1cc(C#N)c(=O)[nH]c1=O ZINC000094343251 193362762 /nfs/dbraw/zinc/36/27/62/193362762.db2.gz QGFARUMWGXMPCQ-MRVPVSSYSA-N 0 2 320.146 2.192 10 30 DEEELN N#Cc1nc(NC(=O)C[C@H]2CCOc3ccccc32)[nH]c1C#N ZINC000117970607 401888729 /nfs/dbraw/zinc/88/87/29/401888729.db2.gz ZZEGCEOWKZHBCA-SNVBAGLBSA-N 0 2 307.313 2.048 10 30 DEEELN C=CCOCCCNS(=O)(=O)c1onc(C2CC2)c1Cl ZINC000632557715 406181422 /nfs/dbraw/zinc/18/14/22/406181422.db2.gz UUVWJDVQDWKRKS-UHFFFAOYSA-N 0 2 320.798 2.076 10 30 DEEELN N#C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2O)CCO1 ZINC000106918594 303169327 /nfs/dbraw/zinc/16/93/27/303169327.db2.gz HWCNESIEVBFPQM-ZETCQYMHSA-N 0 2 301.129 2.064 10 30 DEEELN COC(=O)c1coc(C(=O)C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000185247246 337203696 /nfs/dbraw/zinc/20/36/96/337203696.db2.gz HNPXNXYVLCZEBX-JTQLQIEISA-N 0 2 309.281 2.433 10 30 DEEELN N#CC(C(=O)[C@@H]1CNC(=O)C1)c1nc(-c2ccccc2)cs1 ZINC000171481853 646702259 /nfs/dbraw/zinc/70/22/59/646702259.db2.gz JAOUBCZVZFOSCD-RYUDHWBXSA-N 0 2 311.366 2.122 10 30 DEEELN N#C[C@@H](C(=O)[C@@H]1CNC(=O)C1)c1nc(-c2ccccc2)cs1 ZINC000171481853 646702266 /nfs/dbraw/zinc/70/22/66/646702266.db2.gz JAOUBCZVZFOSCD-RYUDHWBXSA-N 0 2 311.366 2.122 10 30 DEEELN Cc1cc(C(C#N)C(=O)Cn2ncc3ccccc32)nc(C)n1 ZINC000730687429 647381188 /nfs/dbraw/zinc/38/11/88/647381188.db2.gz WJJGCOFVXLBCIA-CQSZACIVSA-N 0 2 305.341 2.320 10 30 DEEELN Cc1cc([C@@H](C#N)C(=O)Cn2ncc3ccccc32)nc(C)n1 ZINC000730687429 647381195 /nfs/dbraw/zinc/38/11/95/647381195.db2.gz WJJGCOFVXLBCIA-CQSZACIVSA-N 0 2 305.341 2.320 10 30 DEEELN COc1cc(Cl)ccc1S(=O)(=O)Nc1cc(C#N)ccn1 ZINC000616058024 362763557 /nfs/dbraw/zinc/76/35/57/362763557.db2.gz LWIZVSGPXLIZFG-UHFFFAOYSA-N 0 2 323.761 2.416 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)Nc2cncc(C)c2)cc1 ZINC000074903842 191383766 /nfs/dbraw/zinc/38/37/66/191383766.db2.gz XUGKDTVSEZUOGU-UHFFFAOYSA-N 0 2 305.359 2.413 10 30 DEEELN CC[N@@H+]1CCC[C@H](NC(=O)NC[C@H]2CCCn3cc(C)[nH+]c32)C1 ZINC000328640338 404121957 /nfs/dbraw/zinc/12/19/57/404121957.db2.gz CMHLWKMNSRGVFD-CABCVRRESA-N 0 2 319.453 2.057 10 30 DEEELN CC(=O)[C@H](C)CCCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000124801296 633418230 /nfs/dbraw/zinc/41/82/30/633418230.db2.gz TZHBUAMJIBLGRX-YPMHNXCESA-N 0 2 303.362 2.097 10 30 DEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)N[C@H](C)c1ccccc1Cl ZINC000092466773 185320330 /nfs/dbraw/zinc/32/03/30/185320330.db2.gz QMILGJLINOUHDH-LLVKDONJSA-N 0 2 310.781 2.090 10 30 DEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)N[C@H](C)c1ccccc1Cl ZINC000092466773 185320331 /nfs/dbraw/zinc/32/03/31/185320331.db2.gz QMILGJLINOUHDH-LLVKDONJSA-N 0 2 310.781 2.090 10 30 DEEELN CC(C)n1nccc1NS(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000071248436 190948280 /nfs/dbraw/zinc/94/82/80/190948280.db2.gz VREADUAWPLUSAX-UHFFFAOYSA-N 0 2 308.338 2.276 10 30 DEEELN C[C@@H](c1ccc(Br)cc1)n1cc(C#N)c(=O)[nH]c1=O ZINC000094343250 193362642 /nfs/dbraw/zinc/36/26/42/193362642.db2.gz QGFARUMWGXMPCQ-QMMMGPOBSA-N 0 2 320.146 2.192 10 30 DEEELN Cc1ccc(NS(=O)(=O)c2cccs2)cc1C#CCO ZINC000109435472 194262804 /nfs/dbraw/zinc/26/28/04/194262804.db2.gz INQYTHNGDAZUHL-UHFFFAOYSA-N 0 2 307.396 2.201 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCC[C@@H]2CCCCO2)cc1C#N ZINC000357052430 147030999 /nfs/dbraw/zinc/03/09/99/147030999.db2.gz DOHPGCBGSFRISF-NSHDSACASA-N 0 2 321.402 2.070 10 30 DEEELN CC[N@@H+]1CCC[C@H](NC(=O)NC[C@@H]2CCCn3cc(C)[nH+]c32)C1 ZINC000328640341 404122676 /nfs/dbraw/zinc/12/26/76/404122676.db2.gz CMHLWKMNSRGVFD-GJZGRUSLSA-N 0 2 319.453 2.057 10 30 DEEELN CC(=O)[C@@H](C)CCCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000124801115 633417872 /nfs/dbraw/zinc/41/78/72/633417872.db2.gz TZHBUAMJIBLGRX-AAEUAGOBSA-N 0 2 303.362 2.097 10 30 DEEELN C[C@H](c1cccc(Br)c1)n1cc(C#N)c(=O)[nH]c1=O ZINC000094343108 193362606 /nfs/dbraw/zinc/36/26/06/193362606.db2.gz DBQMCWFZQJLXRG-MRVPVSSYSA-N 0 2 320.146 2.192 10 30 DEEELN COc1ncccc1NS(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000055617934 183992926 /nfs/dbraw/zinc/99/29/26/183992926.db2.gz ZDIKQFMKYFLFFM-UHFFFAOYSA-N 0 2 323.761 2.416 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NC[C@H]2CCCCS2)cc1C#N ZINC000541471412 285167536 /nfs/dbraw/zinc/16/75/36/285167536.db2.gz SFCNVQRXSHQQCV-SNVBAGLBSA-N 0 2 323.443 2.396 10 30 DEEELN N#Cc1ccc(S(=O)(=O)Nc2cccc3c2OCCC3)cn1 ZINC000372789155 133366183 /nfs/dbraw/zinc/36/61/83/133366183.db2.gz SSHRIIMSGRHQFV-UHFFFAOYSA-N 0 2 315.354 2.079 10 30 DEEELN C[C@@H](Sc1n[nH]c(=O)[nH]1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000187643184 145002095 /nfs/dbraw/zinc/00/20/95/145002095.db2.gz PKXZHNDNQWYARQ-ZCFIWIBFSA-N 0 2 323.765 2.155 10 30 DEEELN N#Cc1nc(NC(=O)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)[nH]c1C#N ZINC000109085576 402267709 /nfs/dbraw/zinc/26/77/09/402267709.db2.gz PAUDKRKUUSRAHA-DTWKUNHWSA-N 0 2 313.267 2.173 10 30 DEEELN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N[C@H](C#N)C2CC2)=N1 ZINC000176035464 402849156 /nfs/dbraw/zinc/84/91/56/402849156.db2.gz QSBJSJFYDJMPHQ-GFCCVEGCSA-N 0 2 314.320 2.057 10 30 DEEELN Cn1c(C(O)=C(C#N)C(=O)NC2CC2)ccc1-c1ccccc1 ZINC000173975054 646785349 /nfs/dbraw/zinc/78/53/49/646785349.db2.gz VNUDSTUNLXFDPF-CQSZACIVSA-N 0 2 307.353 2.293 10 30 DEEELN C#CC[N@@H+](CCOc1c(Cl)cccc1Cl)CC(=O)[O-] ZINC000092483078 185321480 /nfs/dbraw/zinc/32/14/80/185321480.db2.gz VXMWBVYVKVBCKA-UHFFFAOYSA-N 0 2 302.157 2.392 10 30 DEEELN C#CC[N@H+](CCOc1c(Cl)cccc1Cl)CC(=O)[O-] ZINC000092483078 185321481 /nfs/dbraw/zinc/32/14/81/185321481.db2.gz VXMWBVYVKVBCKA-UHFFFAOYSA-N 0 2 302.157 2.392 10 30 DEEELN N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1CCCNC=O ZINC000071681469 191006720 /nfs/dbraw/zinc/00/67/20/191006720.db2.gz ZKGIRYPMXGNLHE-JTQLQIEISA-N 0 2 312.156 2.150 10 30 DEEELN N#C[C@H]1c2c(c(Cl)ccc2Cl)C(=O)N1CCCNC=O ZINC000071681469 191006722 /nfs/dbraw/zinc/00/67/22/191006722.db2.gz ZKGIRYPMXGNLHE-JTQLQIEISA-N 0 2 312.156 2.150 10 30 DEEELN Cc1cc(F)c(N)cc1S(=O)(=O)Nc1ccccc1C#N ZINC000094779024 193396683 /nfs/dbraw/zinc/39/66/83/193396683.db2.gz BDKLXGFJZIXXHQ-UHFFFAOYSA-N 0 2 305.334 2.389 10 30 DEEELN CCn1cc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)cn1 ZINC000077707212 401826734 /nfs/dbraw/zinc/82/67/34/401826734.db2.gz HROPOFWYJXRLST-UHFFFAOYSA-N 0 2 310.766 2.229 10 30 DEEELN COc1cccc(/C=N/O)c1OS(=O)(=O)c1ccccc1 ZINC000253567858 402669046 /nfs/dbraw/zinc/66/90/46/402669046.db2.gz KOQMRVRUWLDNJS-XNTDXEJSSA-N 0 2 307.327 2.271 10 30 DEEELN C=C[C@@H](C)NC(=O)N=c1nc(-c2cccc(OC)c2)[nH]s1 ZINC000350173576 404338797 /nfs/dbraw/zinc/33/87/97/404338797.db2.gz CWKBKADQPQMOQM-SECBINFHSA-N 0 2 304.375 2.332 10 30 DEEELN CC#CCCNC(=O)N=c1nc(-c2cccc(OC)c2)[nH]s1 ZINC000350173592 404339556 /nfs/dbraw/zinc/33/95/56/404339556.db2.gz DDOMOHFZJDCYKJ-UHFFFAOYSA-N 0 2 316.386 2.171 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)NCC(C)(C)CCC#N)cc1C#N ZINC000360428728 404827536 /nfs/dbraw/zinc/82/75/36/404827536.db2.gz XQANGFPXLXCVIP-UHFFFAOYSA-N 0 2 318.402 2.441 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2C[C@@H](C)S[C@@H](C)C2)cc1C#N ZINC000524744337 406456006 /nfs/dbraw/zinc/45/60/06/406456006.db2.gz ZNKDWDMYVJUXBV-DTORHVGOSA-N 0 2 323.443 2.347 10 30 DEEELN N#Cc1cc(S(=O)(=O)Nc2nnc(C3CC3)o2)ccc1Cl ZINC000194732493 225188707 /nfs/dbraw/zinc/18/87/07/225188707.db2.gz FICKDLNPAFWAJO-UHFFFAOYSA-N 0 2 324.749 2.273 10 30 DEEELN C=C(Br)CNC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000195207362 685091408 /nfs/dbraw/zinc/09/14/08/685091408.db2.gz QLLKSZINURXMBL-UHFFFAOYSA-N 0 2 322.162 2.282 10 30 DEEELN COc1cc2c(c(F)c1)C(=O)N(C1CCC(O)CC1)[C@@H]2C#N ZINC000071679480 191005499 /nfs/dbraw/zinc/00/54/99/191005499.db2.gz GKKLIYJEHSQBOJ-RPFQZYLTSA-N 0 2 304.321 2.158 10 30 DEEELN COc1cc2c(c(F)c1)C(=O)N(C1CCC(O)CC1)C2C#N ZINC000071679480 191005500 /nfs/dbraw/zinc/00/55/00/191005500.db2.gz GKKLIYJEHSQBOJ-RPFQZYLTSA-N 0 2 304.321 2.158 10 30 DEEELN Cn1cc(CN2C(=O)c3c(cc(F)c(F)c3F)C2C#N)cn1 ZINC000071680130 191006040 /nfs/dbraw/zinc/00/60/40/191006040.db2.gz GUELRYQQLYQQGL-SNVBAGLBSA-N 0 2 306.247 2.058 10 30 DEEELN N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1CCCNC=O ZINC000071681471 191006700 /nfs/dbraw/zinc/00/67/00/191006700.db2.gz ZKGIRYPMXGNLHE-SNVBAGLBSA-N 0 2 312.156 2.150 10 30 DEEELN N#C[C@@H]1c2c(c(Cl)ccc2Cl)C(=O)N1CCCNC=O ZINC000071681471 191006702 /nfs/dbraw/zinc/00/67/02/191006702.db2.gz ZKGIRYPMXGNLHE-SNVBAGLBSA-N 0 2 312.156 2.150 10 30 DEEELN Cc1cc(NC[C@@H]2CC[N@@H+](C)[C@H]2c2cccnc2)c(C#N)c(C)[nH+]1 ZINC000328615585 356460860 /nfs/dbraw/zinc/46/08/60/356460860.db2.gz AXOGAVPUKSUDSV-LPHOPBHVSA-N 0 2 321.428 2.492 10 30 DEEELN CC(C)c1nn(C)cc1NS(=O)(=O)c1cccc(CC#N)c1 ZINC000619468402 363804696 /nfs/dbraw/zinc/80/46/96/363804696.db2.gz BRCSZZAKQPESSL-UHFFFAOYSA-N 0 2 318.402 2.410 10 30 DEEELN C=CC(C)(C)CCNC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000630020137 367438016 /nfs/dbraw/zinc/43/80/16/367438016.db2.gz MRSXAAMPVDENDL-UHFFFAOYSA-N 0 2 301.346 2.362 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CC[C@H](C3CC3)C2)cc1C#N ZINC000536549555 284955668 /nfs/dbraw/zinc/95/56/68/284955668.db2.gz CZBGWAADVPRDIC-JTQLQIEISA-N 0 2 303.387 2.253 10 30 DEEELN Cc1csc(C(C#N)C(=O)c2cnc3c(C)cccn3c2=O)n1 ZINC000091104474 401994065 /nfs/dbraw/zinc/99/40/65/401994065.db2.gz NZKLEYFHFQTWKL-LLVKDONJSA-N 0 2 324.365 2.258 10 30 DEEELN C=CCCCS(=O)(=O)Nc1ccc([NH+](C)C)cc1C(=O)[O-] ZINC000574348599 406781739 /nfs/dbraw/zinc/78/17/39/406781739.db2.gz JHFGJVFABLXJEY-UHFFFAOYSA-N 0 2 312.391 2.159 10 30 DEEELN C=CCC1(C(=O)N=c2nc(C3(C)CC3)[nH]s2)CCOCC1 ZINC000529700404 340768220 /nfs/dbraw/zinc/76/82/20/340768220.db2.gz DORCRQZRYVYPFQ-UHFFFAOYSA-N 0 2 307.419 2.323 10 30 DEEELN Cc1ccc(C)c(NC(=O)CC2S/C(=N/C3CC3)NC2=O)c1 ZINC000007126745 651761384 /nfs/dbraw/zinc/76/13/84/651761384.db2.gz HMIQETAKBWBRDZ-CYBMUJFWSA-N 0 2 317.414 2.382 10 30 DEEELN CCCOC(=O)c1ccc(NS(=O)(=O)[C@@H](C#N)CC)cc1 ZINC000088476903 185252464 /nfs/dbraw/zinc/25/24/64/185252464.db2.gz TYAZVWNVLBTMQY-CYBMUJFWSA-N 0 2 310.375 2.297 10 30 DEEELN C/C(=N/O)c1csc(NS(=O)(=O)c2ccc(F)cc2)n1 ZINC000080873358 192196486 /nfs/dbraw/zinc/19/64/86/192196486.db2.gz ASIXRJCRFOGYJP-AUWJEWJLSA-N 0 2 315.351 2.281 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCCOC(C)(C)C2)cc1C#N ZINC000609772606 361338386 /nfs/dbraw/zinc/33/83/86/361338386.db2.gz VPPCTKUCGHRGPD-UHFFFAOYSA-N 0 2 321.402 2.022 10 30 DEEELN C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc2nn[nH]c2c1 ZINC000175834748 402836845 /nfs/dbraw/zinc/83/68/45/402836845.db2.gz VMPQPHOUIXYCDI-JTQLQIEISA-N 0 2 307.313 2.236 10 30 DEEELN C=CCN(CC(F)(F)F)C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000280921856 403050556 /nfs/dbraw/zinc/05/05/56/403050556.db2.gz JOGVSSZIIFPBSI-UHFFFAOYSA-N 0 2 304.224 2.491 10 30 DEEELN C=C1CC(C)(C(=O)NCc2nnc(COc3ccccc3)[nH]2)C1 ZINC000632521219 406169846 /nfs/dbraw/zinc/16/98/46/406169846.db2.gz VUZNLCZDXRTNRC-UHFFFAOYSA-N 0 2 312.373 2.356 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)Nc2ccc(F)cc2O)cc1C#N ZINC000488519052 406326582 /nfs/dbraw/zinc/32/65/82/406326582.db2.gz PCWGRPVOVHBTBT-UHFFFAOYSA-N 0 2 319.317 2.478 10 30 DEEELN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@@H]1CCOc2ccccc21 ZINC000123356112 684124488 /nfs/dbraw/zinc/12/44/88/684124488.db2.gz LXQSBYPCZKJENV-GXTWGEPZSA-N 0 2 323.352 2.268 10 30 DEEELN C/C(=N/O)c1csc(NS(=O)(=O)c2cccc(C)c2)n1 ZINC000080873316 192197204 /nfs/dbraw/zinc/19/72/04/192197204.db2.gz HGFSGVRDUXSFCZ-ZROIWOOFSA-N 0 2 311.388 2.451 10 30 DEEELN N#C[C@H]1COCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000175882468 303170241 /nfs/dbraw/zinc/17/02/41/303170241.db2.gz SCHLKJNAFFXZJS-ZETCQYMHSA-N 0 2 301.129 2.064 10 30 DEEELN C/C(=N/O)c1csc(NS(=O)(=O)C2CCCCC2)n1 ZINC000080873250 192196256 /nfs/dbraw/zinc/19/62/56/192196256.db2.gz WVYUUBLPAAIAEL-JYRVWZFOSA-N 0 2 303.409 2.416 10 30 DEEELN NC1=C(c2nc3ccccc3s2)C(=O)CN1N=Cc1ccc[nH]1 ZINC000040368600 183057452 /nfs/dbraw/zinc/05/74/52/183057452.db2.gz SCIVPBRARVSYNH-UFWORHAWSA-N 0 2 323.381 2.171 10 30 DEEELN Cc1ncc(S(=O)(=O)Nc2cc(Cl)ccn2)cc1C#N ZINC000336834674 145399282 /nfs/dbraw/zinc/39/92/82/145399282.db2.gz INCVKYRAULKZAQ-UHFFFAOYSA-N 0 2 308.750 2.111 10 30 DEEELN CC(C)(C)NC(=O)Cn1[nH]c(C(C)(C)C)c(CCC#N)c1=O ZINC000151839744 402060158 /nfs/dbraw/zinc/06/01/58/402060158.db2.gz JSEIBUUBOZYJGX-UHFFFAOYSA-N 0 2 306.410 2.257 10 30 DEEELN C=CCN(CC(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000271310135 402856442 /nfs/dbraw/zinc/85/64/42/402856442.db2.gz VFIKIOXKAHIHNY-UHFFFAOYSA-N 0 2 304.224 2.491 10 30 DEEELN C=CCCOCCNC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000366100574 404756902 /nfs/dbraw/zinc/75/69/02/404756902.db2.gz XQTKTEKVJUXZGY-UHFFFAOYSA-N 0 2 324.431 2.403 10 30 DEEELN C=CC[NH+]1CCC(NC(=O)Nc2ccc3[nH+]c(C)cn3c2)CC1 ZINC000738919847 625716767 /nfs/dbraw/zinc/71/67/67/625716767.db2.gz LQRQRYQRNBCMDL-UHFFFAOYSA-N 0 2 313.405 2.415 10 30 DEEELN O=S(=O)(N=C(O)N1CCc2ccccc2C1)c1ccccc1 ZINC000072445797 191169225 /nfs/dbraw/zinc/16/92/25/191169225.db2.gz BSSUVCRJZFATDU-UHFFFAOYSA-N 0 2 316.382 2.348 10 30 DEEELN C/C(=N/O)c1csc(NS(=O)(=O)Cc2ccccc2)n1 ZINC000080873479 192197121 /nfs/dbraw/zinc/19/71/21/192197121.db2.gz QQKNCLAVQVNOST-ZROIWOOFSA-N 0 2 311.388 2.283 10 30 DEEELN Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(C)c1C#N ZINC000441381593 238020467 /nfs/dbraw/zinc/02/04/67/238020467.db2.gz JAQFRCANMJRHLS-UHFFFAOYSA-N 0 2 304.375 2.018 10 30 DEEELN Cc1nc(NS(=O)(=O)c2cnc(C)c(C#N)c2)sc1C ZINC000336834335 145399353 /nfs/dbraw/zinc/39/93/53/145399353.db2.gz HXEQYVDPKYYYOA-UHFFFAOYSA-N 0 2 308.388 2.136 10 30 DEEELN CCc1nnc(N[C@H]2CCCC[C@@H]2C(=O)NC)c(C#N)c1CC ZINC000161736671 402397594 /nfs/dbraw/zinc/39/75/94/402397594.db2.gz XAUZEHKVISEHLA-WFASDCNBSA-N 0 2 315.421 2.190 10 30 DEEELN CC[C@@H]1CN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)CCS1 ZINC000440654076 405321607 /nfs/dbraw/zinc/32/16/07/405321607.db2.gz LBACLHKEBFMHAP-SNVBAGLBSA-N 0 2 323.443 2.348 10 30 DEEELN Cc1cc2c(cc1NC(=O)N1CCc3cncnc3C1)OCO2 ZINC000329714652 225919547 /nfs/dbraw/zinc/91/95/47/225919547.db2.gz TWZSCJSCAIMRSP-UHFFFAOYSA-N 0 2 312.329 2.118 10 30 DEEELN N#CC(C(=O)[C@H]1CNC(=O)C1)c1nc(-c2ccccc2)cs1 ZINC000171481851 646702605 /nfs/dbraw/zinc/70/26/05/646702605.db2.gz JAOUBCZVZFOSCD-VXGBXAGGSA-N 0 2 311.366 2.122 10 30 DEEELN N#C[C@H](C(=O)[C@H]1CNC(=O)C1)c1nc(-c2ccccc2)cs1 ZINC000171481851 646702606 /nfs/dbraw/zinc/70/26/06/646702606.db2.gz JAOUBCZVZFOSCD-VXGBXAGGSA-N 0 2 311.366 2.122 10 30 DEEELN Cc1ccc(C)c(NC(=O)CC2S/C(=N/C3CC3)NC2=O)c1 ZINC000007126753 651761365 /nfs/dbraw/zinc/76/13/65/651761365.db2.gz HMIQETAKBWBRDZ-ZDUSSCGKSA-N 0 2 317.414 2.382 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@@H](C)c2ccccn2)cc1 ZINC000074903602 191383985 /nfs/dbraw/zinc/38/39/85/191383985.db2.gz UPLFWPAAHHJAER-LBPRGKRZSA-N 0 2 319.386 2.344 10 30 DEEELN CCCn1nccc1NS(=O)(=O)c1cc(C#N)ccc1C ZINC000114673999 401805980 /nfs/dbraw/zinc/80/59/80/401805980.db2.gz XLQKYDQVDNSFLM-UHFFFAOYSA-N 0 2 304.375 2.274 10 30 DEEELN CC(C)(C)c1ccc(OCC(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000026272903 267361392 /nfs/dbraw/zinc/36/13/92/267361392.db2.gz QVKWNDDNKMDTMA-UHFFFAOYSA-N 0 2 323.356 2.468 10 30 DEEELN CC[C@H]1CO[C@@H](C)CN1C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000444466875 288327728 /nfs/dbraw/zinc/32/77/28/288327728.db2.gz ZKRMSQVVOQEGMD-ONGXEEELSA-N 0 2 321.402 2.020 10 30 DEEELN Cc1nn(C)c(C)c1CCN1C(=O)c2ccc(F)cc2[C@H]1C#N ZINC000071678422 191004719 /nfs/dbraw/zinc/00/47/19/191004719.db2.gz BPACCANMHPCJFL-MRXNPFEDSA-N 0 2 312.348 2.439 10 30 DEEELN N#CCN(C1CCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000159564785 186127320 /nfs/dbraw/zinc/12/73/20/186127320.db2.gz XIHSTQAVXISDQW-UHFFFAOYSA-N 0 2 315.376 2.113 10 30 DEEELN CCCc1c(O)n(-c2cc(Cl)ccc2C#N)c(=O)[nH]c1=O ZINC000164401660 186158810 /nfs/dbraw/zinc/15/88/10/186158810.db2.gz CEKRDQMLDFQIMD-SNVBAGLBSA-N 0 2 305.721 2.211 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N2[C@@H](C)OCC2(C)C)cc1 ZINC000074905343 191383857 /nfs/dbraw/zinc/38/38/57/191383857.db2.gz QUFXKKNQUFIUSQ-LLVKDONJSA-N 0 2 312.391 2.055 10 30 DEEELN N#Cc1ccccc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000020301997 182204317 /nfs/dbraw/zinc/20/43/17/182204317.db2.gz NXXDNJKXMMRWHZ-UHFFFAOYSA-N 0 2 303.299 2.267 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N2C[C@@H]3CCC[C@@H]3C2)cc1 ZINC000048524545 402001455 /nfs/dbraw/zinc/00/14/55/402001455.db2.gz PKQBPWYWZYXMOA-BETUJISGSA-N 0 2 308.403 2.330 10 30 DEEELN N#Cc1nc(NC(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)[nH]c1C#N ZINC000109085572 402268072 /nfs/dbraw/zinc/26/80/72/402268072.db2.gz PAUDKRKUUSRAHA-IUCAKERBSA-N 0 2 313.267 2.173 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)Nc2cc(F)ccc2O)cc1C#N ZINC000361492895 405098701 /nfs/dbraw/zinc/09/87/01/405098701.db2.gz NKSKGIVMXQVMRJ-UHFFFAOYSA-N 0 2 319.317 2.478 10 30 DEEELN N#C[C@@H]1COCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000175882485 303162963 /nfs/dbraw/zinc/16/29/63/303162963.db2.gz SCHLKJNAFFXZJS-SSDOTTSWSA-N 0 2 301.129 2.064 10 30 DEEELN COC(=O)c1coc(C(=O)C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000185247231 337203768 /nfs/dbraw/zinc/20/37/68/337203768.db2.gz HNPXNXYVLCZEBX-SNVBAGLBSA-N 0 2 309.281 2.433 10 30 DEEELN Cc1nn(C)c(C)c1CC/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000193115124 685032877 /nfs/dbraw/zinc/03/28/77/685032877.db2.gz RYUBAVAJUWBNNF-CXUHLZMHSA-N 0 2 302.334 2.312 10 30 DEEELN C=CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2N)cs1 ZINC000093938402 193330655 /nfs/dbraw/zinc/33/06/55/193330655.db2.gz HTIOYUANWYMNEU-UHFFFAOYSA-N 0 2 313.379 2.459 10 30 DEEELN C#CCC(CC#C)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000277394595 403213383 /nfs/dbraw/zinc/21/33/83/403213383.db2.gz KPCUKMJNFVLONS-UHFFFAOYSA-N 0 2 313.382 2.018 10 30 DEEELN N#Cc1ccc(NS(=O)(=O)c2cccc3ncccc32)nc1 ZINC000174002985 268162164 /nfs/dbraw/zinc/16/21/64/268162164.db2.gz YWDKIWGHRGYDQP-UHFFFAOYSA-N 0 2 310.338 2.302 10 30 DEEELN Cc1ccnc2[nH]c([C@H](C#N)C(=O)Cc3ccc(F)cn3)nc21 ZINC000805889029 643727036 /nfs/dbraw/zinc/72/70/36/643727036.db2.gz ZWAXHRUYIZYZRG-GFCCVEGCSA-N 0 2 309.304 2.219 10 30 DEEELN COc1cc2c(c(F)c1)C(=O)N(C1CCC(O)CC1)[C@H]2C#N ZINC000071679481 191004957 /nfs/dbraw/zinc/00/49/57/191004957.db2.gz GKKLIYJEHSQBOJ-FDZGAKKTSA-N 0 2 304.321 2.158 10 30 DEEELN COc1cc2c(c(F)c1)C(=O)N(C1CCC(O)CC1)C2C#N ZINC000071679481 191004960 /nfs/dbraw/zinc/00/49/60/191004960.db2.gz GKKLIYJEHSQBOJ-FDZGAKKTSA-N 0 2 304.321 2.158 10 30 DEEELN COc1cc2c(c(OC)c1OC)[C@@H](C#N)N(CC(C)C)C2=O ZINC000071682231 191007523 /nfs/dbraw/zinc/00/75/23/191007523.db2.gz IGPDBQUDVKWPFN-LLVKDONJSA-N 0 2 304.346 2.389 10 30 DEEELN Cc1cc(F)cc2[nH]c(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc21 ZINC000175295652 402795495 /nfs/dbraw/zinc/79/54/95/402795495.db2.gz PEESVUJUIYLVHT-UHFFFAOYSA-N 0 2 308.276 2.334 10 30 DEEELN C=CCN(CC(F)(F)F)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000272583638 402955914 /nfs/dbraw/zinc/95/59/14/402955914.db2.gz GKUGPOLXQZEHEL-UHFFFAOYSA-N 0 2 304.224 2.491 10 30 DEEELN Cc1nsc(NC2CCC(Oc3ncccc3C#N)CC2)n1 ZINC000526084238 269503207 /nfs/dbraw/zinc/50/32/07/269503207.db2.gz CLXQYGUBCLKGCN-UHFFFAOYSA-N 0 2 315.402 2.337 10 30 DEEELN C=C[C@@H]1OCC[C@H]1CNC(=O)c1cc(F)c(F)c(O)c1F ZINC000582840697 337207814 /nfs/dbraw/zinc/20/78/14/337207814.db2.gz HHRNVCKRSUDXHF-XVKPBYJWSA-N 0 2 301.264 2.130 10 30 DEEELN CC(=O)[C@H](C)CCCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000124800877 633417848 /nfs/dbraw/zinc/41/78/48/633417848.db2.gz TZHBUAMJIBLGRX-DGCLKSJQSA-N 0 2 303.362 2.097 10 30 DEEELN N#CC(C(=O)[C@@H]1CNC(=O)C1)c1nc2cc(Cl)ccc2s1 ZINC000171482206 646701716 /nfs/dbraw/zinc/70/17/16/646701716.db2.gz KXXYAYGRYYAEKP-CBAPKCEASA-N 0 2 319.773 2.262 10 30 DEEELN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@H]1CCOc2ccccc21 ZINC000123356487 684124370 /nfs/dbraw/zinc/12/43/70/684124370.db2.gz LXQSBYPCZKJENV-TZMCWYRMSA-N 0 2 323.352 2.268 10 30 DEEELN CCC(C)(C)OCCNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000457330997 405801353 /nfs/dbraw/zinc/80/13/53/405801353.db2.gz NXPOKIAEKBGBDI-UHFFFAOYSA-N 0 2 323.418 2.316 10 30 DEEELN CCCOC(=O)c1ccc(NS(=O)(=O)[C@H](C#N)CC)cc1 ZINC000088476902 185252625 /nfs/dbraw/zinc/25/26/25/185252625.db2.gz TYAZVWNVLBTMQY-ZDUSSCGKSA-N 0 2 310.375 2.297 10 30 DEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)N[C@@H](C)c1ccccc1Cl ZINC000092466772 185320470 /nfs/dbraw/zinc/32/04/70/185320470.db2.gz QMILGJLINOUHDH-NSHDSACASA-N 0 2 310.781 2.090 10 30 DEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)N[C@@H](C)c1ccccc1Cl ZINC000092466772 185320471 /nfs/dbraw/zinc/32/04/71/185320471.db2.gz QMILGJLINOUHDH-NSHDSACASA-N 0 2 310.781 2.090 10 30 DEEELN CC[C@@H](C)[C@H](CNC(=O)c1cc(C#N)c(SC)[nH]c1=O)OC ZINC000452405919 244260489 /nfs/dbraw/zinc/26/04/89/244260489.db2.gz KGLRJGVRCLOZKD-SKDRFNHKSA-N 0 2 323.418 2.172 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N[C@@H](C)C(F)(F)F)cc1C#N ZINC000360668273 133194204 /nfs/dbraw/zinc/19/42/04/133194204.db2.gz CKJJJIFZGJJOBM-YFKPBYRVSA-N 0 2 305.281 2.061 10 30 DEEELN CCCc1cc(NS(=O)(=O)c2ccc(C#N)cc2C)[nH]n1 ZINC000177750613 402432375 /nfs/dbraw/zinc/43/23/75/402432375.db2.gz DNUZDVNWUSEDEC-UHFFFAOYSA-N 0 2 304.375 2.343 10 30 DEEELN CC(=O)c1ccsc1NS(=O)(=O)c1cncc(C#N)c1 ZINC000427292622 405398850 /nfs/dbraw/zinc/39/88/50/405398850.db2.gz SBDMGOWKLBIOAY-UHFFFAOYSA-N 0 2 307.356 2.018 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2C[C@@H](C)S[C@H](C)C2)cc1C#N ZINC000524744339 406456483 /nfs/dbraw/zinc/45/64/83/406456483.db2.gz ZNKDWDMYVJUXBV-RKDXNWHRSA-N 0 2 323.443 2.347 10 30 DEEELN N#CC(C(=O)[C@H]1CNC(=O)C1)c1nc2cc(Cl)ccc2s1 ZINC000171482199 646701388 /nfs/dbraw/zinc/70/13/88/646701388.db2.gz KXXYAYGRYYAEKP-APPZFPTMSA-N 0 2 319.773 2.262 10 30 DEEELN N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1CCOCCO ZINC000071681508 191007316 /nfs/dbraw/zinc/00/73/16/191007316.db2.gz ORBCORRRTJSWJL-SNVBAGLBSA-N 0 2 315.156 2.023 10 30 DEEELN N#C[C@@H]1c2c(c(Cl)ccc2Cl)C(=O)N1CCOCCO ZINC000071681508 191007319 /nfs/dbraw/zinc/00/73/19/191007319.db2.gz ORBCORRRTJSWJL-SNVBAGLBSA-N 0 2 315.156 2.023 10 30 DEEELN C/C(=N/O)c1csc(NS(=O)(=O)c2cccs2)n1 ZINC000080873430 192196276 /nfs/dbraw/zinc/19/62/76/192196276.db2.gz WOOIOLDEQMDXMM-WDZFZDKYSA-N 0 2 303.390 2.204 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCC[C@@H]2C2CC2)cc1C#N ZINC000609135833 361282309 /nfs/dbraw/zinc/28/23/09/361282309.db2.gz WYRBHCKMRKXEFS-GFCCVEGCSA-N 0 2 303.387 2.395 10 30 DEEELN N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccc(Cl)cc1Cl ZINC000059370755 184137938 /nfs/dbraw/zinc/13/79/38/184137938.db2.gz DBAMZKRHQDFLIC-IONNQARKSA-N 0 2 300.170 2.179 10 30 DEEELN N#CC1C(=O)NC(=S)N[C@@H]1c1ccc(Cl)cc1Cl ZINC000059370755 184137940 /nfs/dbraw/zinc/13/79/40/184137940.db2.gz DBAMZKRHQDFLIC-IONNQARKSA-N 0 2 300.170 2.179 10 30 DEEELN C=CCOc1cccc(NC(=O)C(=O)NC2CC3CCC2C3)c1 ZINC000265783501 402949734 /nfs/dbraw/zinc/94/97/34/402949734.db2.gz KXNWBBBNBGJADF-HEHGZKQESA-N 0 2 314.385 2.495 10 30 DEEELN COc1ccnc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c1 ZINC000131790172 196198974 /nfs/dbraw/zinc/19/89/74/196198974.db2.gz KHWXHTLDDAKKTR-UHFFFAOYSA-N 0 2 323.761 2.416 10 30 DEEELN C=CCOc1cccnc1C(=O)N=c1nc(C2(C)CC2)[nH]s1 ZINC000529699596 340768209 /nfs/dbraw/zinc/76/82/09/340768209.db2.gz TTWCEPPKRLWDBG-UHFFFAOYSA-N 0 2 316.386 2.224 10 30 DEEELN CC(C)c1nc2c([nH]1)C[C@H](C(=O)N(CCC#N)CCC#N)CC2 ZINC000369653796 528324066 /nfs/dbraw/zinc/32/40/66/528324066.db2.gz JJPJQHJQOYSXSP-CYBMUJFWSA-N 0 2 313.405 2.294 10 30 DEEELN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)N(CCC#N)CCC#N)C2 ZINC000369653796 528324071 /nfs/dbraw/zinc/32/40/71/528324071.db2.gz JJPJQHJQOYSXSP-CYBMUJFWSA-N 0 2 313.405 2.294 10 30 DEEELN C=CCNC(=O)C(C#N)=C(O)c1ccc(-c2ccccc2)n1C ZINC000744030511 638185353 /nfs/dbraw/zinc/18/53/53/638185353.db2.gz GSUBFKKFOPJKCB-CQSZACIVSA-N 0 2 307.353 2.317 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N(C)c2cccnc2)cc1 ZINC000074914683 191386253 /nfs/dbraw/zinc/38/62/53/191386253.db2.gz NBADAGUAVOZTPA-UHFFFAOYSA-N 0 2 305.359 2.129 10 30 DEEELN C=CC(C)(C)CCNC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000628316205 366807658 /nfs/dbraw/zinc/80/76/58/366807658.db2.gz MLSGOCJPUBXWBR-UHFFFAOYSA-N 0 2 316.361 2.077 10 30 DEEELN C=CCOC(=O)c1sc(NS(=O)(=O)CCCC)nc1C ZINC000041529493 183197863 /nfs/dbraw/zinc/19/78/63/183197863.db2.gz AQTWORIJAPZNLW-UHFFFAOYSA-N 0 2 318.420 2.336 10 30 DEEELN Cc1c(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)cnn1C ZINC000176969511 402355310 /nfs/dbraw/zinc/35/53/10/402355310.db2.gz RGEFMVTYZLHFPU-UHFFFAOYSA-N 0 2 310.766 2.054 10 30 DEEELN CSCc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)ccc1F ZINC000175301883 402795152 /nfs/dbraw/zinc/79/51/52/402795152.db2.gz IDIIJMLSSIDAAE-UHFFFAOYSA-N 0 2 315.333 2.407 10 30 DEEELN C=C(C)[C@H]1OCC[C@H]1CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000355682523 404359969 /nfs/dbraw/zinc/35/99/69/404359969.db2.gz MCFWLUYWCPKVLM-IINYFYTJSA-N 0 2 306.318 2.011 10 30 DEEELN C=CC[C@H](CO)NC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000352960273 404704949 /nfs/dbraw/zinc/70/49/49/404704949.db2.gz WTABTGYDJQYIMW-SECBINFHSA-N 0 2 324.431 2.055 10 30 DEEELN Cc1ccnc2[nH]c([C@@H](C#N)C(=O)Cc3ccc(F)cn3)nc21 ZINC000805889030 643726895 /nfs/dbraw/zinc/72/68/95/643726895.db2.gz ZWAXHRUYIZYZRG-LBPRGKRZSA-N 0 2 309.304 2.219 10 30 DEEELN C#CC[C@H](C)n1c(=O)[nH]c(O)c(-c2ccccc2Cl)c1=O ZINC000133717623 186009451 /nfs/dbraw/zinc/00/94/51/186009451.db2.gz RYYHQKBHZNUCLI-VIFPVBQESA-N 0 2 304.733 2.147 10 30 DEEELN C#CC[C@H](C)n1c(O)c(-c2ccccc2Cl)c(=O)[nH]c1=O ZINC000133717623 186009453 /nfs/dbraw/zinc/00/94/53/186009453.db2.gz RYYHQKBHZNUCLI-VIFPVBQESA-N 0 2 304.733 2.147 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@@H](C)c2ccncc2)cc1 ZINC000074903614 191384211 /nfs/dbraw/zinc/38/42/11/191384211.db2.gz FMWLLPQXANZFKX-LBPRGKRZSA-N 0 2 319.386 2.344 10 30 DEEELN CC(=O)c1csc(NS(=O)(=O)Cc2ccc(C#N)cc2)n1 ZINC000080835581 192194268 /nfs/dbraw/zinc/19/42/68/192194268.db2.gz NVZDVWDPKBPLOM-UHFFFAOYSA-N 0 2 321.383 2.159 10 30 DEEELN Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])c2ccccc2)cc1 ZINC000042854225 183314145 /nfs/dbraw/zinc/31/41/45/183314145.db2.gz YNWFOQCWPALKJA-CQSZACIVSA-N 0 2 304.371 2.340 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)Nc2ccc(O)cc2F)cc1C#N ZINC000360849189 147395721 /nfs/dbraw/zinc/39/57/21/147395721.db2.gz IZMIDDSCRQMHPS-UHFFFAOYSA-N 0 2 319.317 2.478 10 30 DEEELN C=CCC1(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)CCCC1 ZINC000573123207 406769192 /nfs/dbraw/zinc/76/91/92/406769192.db2.gz ACLXSSRDNRXLMV-UHFFFAOYSA-N 0 2 304.394 2.353 10 30 DEEELN COc1cc(C)cc(C)c1S(=O)(=O)Nc1cc(C#N)ccn1 ZINC000573908893 326103491 /nfs/dbraw/zinc/10/34/91/326103491.db2.gz QOJCWLHQDUSQBY-UHFFFAOYSA-N 0 2 317.370 2.380 10 30 DEEELN O=S(=O)(Nc1ccc(C#CCO)c(F)c1)c1cccs1 ZINC000088083090 185238823 /nfs/dbraw/zinc/23/88/23/185238823.db2.gz UZBROHAHYDIGGI-UHFFFAOYSA-N 0 2 311.359 2.032 10 30 DEEELN N#CC1c2cc(F)c(F)c(F)c2C(=O)N1C1CCC(O)CC1 ZINC000071680132 191005280 /nfs/dbraw/zinc/00/52/80/191005280.db2.gz NRQWUCMCCMDMOY-OIAXGBPSSA-N 0 2 310.275 2.428 10 30 DEEELN C=CCC[C@H](NC(=O)c1c(O)cc(F)cc1F)C(=O)OCC ZINC000590882580 357634781 /nfs/dbraw/zinc/63/47/81/357634781.db2.gz UIRJDVHMBFCYDG-NSHDSACASA-N 0 2 313.300 2.298 10 30 DEEELN O=C(N[C@@H]1CCCC[C@@H]1O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005480379 401729562 /nfs/dbraw/zinc/72/95/62/401729562.db2.gz WCIZYAPQAVSMFT-RITPCOANSA-N 0 2 311.197 2.239 10 30 DEEELN CCc1noc(C)c1NS(=O)(=O)c1ccc(C#N)cc1OC ZINC000184871267 402306257 /nfs/dbraw/zinc/30/62/57/402306257.db2.gz WLSASQDTTRQORG-UHFFFAOYSA-N 0 2 321.358 2.227 10 30 DEEELN CCc1nnc(N[C@@H]2CCCC[C@@H]2C(=O)NC)c(C#N)c1CC ZINC000161736536 402397679 /nfs/dbraw/zinc/39/76/79/402397679.db2.gz XAUZEHKVISEHLA-SWLSCSKDSA-N 0 2 315.421 2.190 10 30 DEEELN C=CCN(CCOC)C(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000448002603 526286560 /nfs/dbraw/zinc/28/65/60/526286560.db2.gz WIAWTIMTDBYTSC-UHFFFAOYSA-N 0 2 324.431 2.355 10 30 DEEELN Cc1cc(N)cc(S(=O)(=O)Nc2ccc(C#N)cc2)c1F ZINC000159449236 197354616 /nfs/dbraw/zinc/35/46/16/197354616.db2.gz KHSJBFMMGMRDMV-UHFFFAOYSA-N 0 2 305.334 2.389 10 30 DEEELN Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2C#N)c(N)c1 ZINC000126163471 195815145 /nfs/dbraw/zinc/81/51/45/195815145.db2.gz JZWNGRXNQYWGKM-UHFFFAOYSA-N 0 2 305.334 2.389 10 30 DEEELN CC#CCCNC(=O)c1cc(Br)c(F)cc1O ZINC000450472043 405917621 /nfs/dbraw/zinc/91/76/21/405917621.db2.gz DRNHYKNBHZTZOX-UHFFFAOYSA-N 0 2 300.127 2.437 10 30 DEEELN C=CCCOCCNS(=O)(=O)c1onc(C2CC2)c1Cl ZINC000632147381 406022256 /nfs/dbraw/zinc/02/22/56/406022256.db2.gz ODJUTBVIJFNJDF-UHFFFAOYSA-N 0 2 320.798 2.076 10 30 DEEELN Cn1c(C(O)=C(C#N)C(=O)NC2CC2)ccc1-c1ccccc1 ZINC000173975064 646785373 /nfs/dbraw/zinc/78/53/73/646785373.db2.gz VNUDSTUNLXFDPF-AWEZNQCLSA-N 0 2 307.353 2.293 10 30 DEEELN N#C[C@H]1C(=O)NC(=S)N[C@H]1c1ccc(Cl)cc1Cl ZINC000059370763 184137666 /nfs/dbraw/zinc/13/76/66/184137666.db2.gz DBAMZKRHQDFLIC-APPZFPTMSA-N 0 2 300.170 2.179 10 30 DEEELN N#CC1C(=O)NC(=S)N[C@H]1c1ccc(Cl)cc1Cl ZINC000059370763 184137669 /nfs/dbraw/zinc/13/76/69/184137669.db2.gz DBAMZKRHQDFLIC-APPZFPTMSA-N 0 2 300.170 2.179 10 30 DEEELN O=C(N[C@H]1CCCC[C@H]1O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005480397 401730356 /nfs/dbraw/zinc/73/03/56/401730356.db2.gz WCIZYAPQAVSMFT-NTSWFWBYSA-N 0 2 311.197 2.239 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CC(C)(C)OC[C@@H]2C)cc1C#N ZINC000489475589 406410973 /nfs/dbraw/zinc/41/09/73/406410973.db2.gz LYQDDPKJHQUAKI-VIFPVBQESA-N 0 2 321.402 2.020 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCSC[C@H](C)C2)cc1C#N ZINC000489520651 406415168 /nfs/dbraw/zinc/41/51/68/406415168.db2.gz WGGDJJPDYJQLHQ-SECBINFHSA-N 0 2 323.443 2.206 10 30 DEEELN Cc1nn(C)c(C)c1CC/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000255361623 624192770 /nfs/dbraw/zinc/19/27/70/624192770.db2.gz RYUBAVAJUWBNNF-SXGWCWSVSA-N 0 2 302.334 2.312 10 30 DEEELN CCOC(=O)[C@H](CC1CC1)/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000751889987 639132988 /nfs/dbraw/zinc/13/29/88/639132988.db2.gz HJGTXYZKWLKXHW-WFSQQTBHSA-N 0 2 306.318 2.451 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@H](C)c2cccnc2)cc1 ZINC000074903609 191383586 /nfs/dbraw/zinc/38/35/86/191383586.db2.gz HIVLGLULSATRID-GFCCVEGCSA-N 0 2 319.386 2.344 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N[C@@H]2CCC(F)(F)C2)cc1C#N ZINC000610795285 361469362 /nfs/dbraw/zinc/46/93/62/361469362.db2.gz NFPANNLXCVAKPC-MRVPVSSYSA-N 0 2 313.329 2.298 10 30 DEEELN C[C@H](Sc1n[nH]c(=O)[nH]1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000187643171 145002282 /nfs/dbraw/zinc/00/22/82/145002282.db2.gz PKXZHNDNQWYARQ-LURJTMIESA-N 0 2 323.765 2.155 10 30 DEEELN CCCC(=O)NCC(=O)Nc1nc(-c2ccccc2F)n[nH]1 ZINC000076686894 401798514 /nfs/dbraw/zinc/79/85/14/401798514.db2.gz DXPLITWXMNCTDE-UHFFFAOYSA-N 0 2 305.313 2.115 10 30 DEEELN COc1cc(C#N)ccc1S(=O)(=O)Nc1cc(O)cc(F)c1 ZINC000184870036 402305697 /nfs/dbraw/zinc/30/56/97/402305697.db2.gz ZCDSVEHGZDNEIB-UHFFFAOYSA-N 0 2 322.317 2.212 10 30 DEEELN C=CCn1c(=O)c2ccc(C(=O)N[C@H]3C[C@@H]3C)cc2[nH]c1=S ZINC000170807539 402527268 /nfs/dbraw/zinc/52/72/68/402527268.db2.gz TYYLIHHREKUUOQ-CABZTGNLSA-N 0 2 315.398 2.383 10 30 DEEELN CC[C@H](C#N)S(=O)(=O)Nc1c2nsnc2ccc1Cl ZINC000088486504 185253204 /nfs/dbraw/zinc/25/32/04/185253204.db2.gz UPQAGYPUGSHNFF-ZCFIWIBFSA-N 0 2 316.795 2.389 10 30 DEEELN Cc1ccc(C#CCO)c(NS(=O)(=O)c2cccs2)c1 ZINC000164263520 186154011 /nfs/dbraw/zinc/15/40/11/186154011.db2.gz IGQWSGFANZQFOU-UHFFFAOYSA-N 0 2 307.396 2.201 10 30 DEEELN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@@H]1CCCNC1=O)c2=O ZINC000329390765 539919371 /nfs/dbraw/zinc/91/93/71/539919371.db2.gz VCGJWOLUQPRZBD-LLVKDONJSA-N 0 2 300.318 2.067 10 30 DEEELN C=C(C)C[C@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)OC ZINC000601787644 360150592 /nfs/dbraw/zinc/15/05/92/360150592.db2.gz LVCWKXKLBJYSTP-VIFPVBQESA-N 0 2 317.263 2.047 10 30 DEEELN C=CCSc1nnc(N[NH+]=Cc2ccc(O)c(OC)c2)[n-]1 ZINC000006127040 181315029 /nfs/dbraw/zinc/31/50/29/181315029.db2.gz SAZNSSMFTLIZRK-RIYZIHGNSA-N 0 2 305.363 2.243 10 30 DEEELN CCCCOc1ccc([C@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1 ZINC000059378563 184137886 /nfs/dbraw/zinc/13/78/86/184137886.db2.gz RGYYUGDYIZNWGS-CHWSQXEVSA-N 0 2 303.387 2.051 10 30 DEEELN N#Cc1cccc(CC(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)c1 ZINC000526945994 406559145 /nfs/dbraw/zinc/55/91/45/406559145.db2.gz WHNGOLCCPSRWOJ-UHFFFAOYSA-N 0 2 320.308 2.083 10 30 DEEELN CC[C@@H](C#N)S(=O)(=O)Nc1ncc(Br)cc1C ZINC000129640285 196064313 /nfs/dbraw/zinc/06/43/13/196064313.db2.gz LCOQZAUFJMNYKT-VIFPVBQESA-N 0 2 318.196 2.196 10 30 DEEELN CCOC1CC(N(C)C(=O)c2cc(C#N)c(SC)[nH]c2=O)C1 ZINC000360302986 535758440 /nfs/dbraw/zinc/75/84/40/535758440.db2.gz CKGAGHVJLIBBLP-UHFFFAOYSA-N 0 2 321.402 2.020 10 30 DEEELN COc1cccc([C@@H]2C[C@@H]2C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)c1 ZINC000252647325 685193907 /nfs/dbraw/zinc/19/39/07/685193907.db2.gz JFAVSPHKQAWXQX-KKUMJFAQSA-N 0 2 323.352 2.124 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N2CCC[C@H]2C2CC2)cc1 ZINC000082358713 185177841 /nfs/dbraw/zinc/17/78/41/185177841.db2.gz KMWWSYWICOUHIW-AWEZNQCLSA-N 0 2 308.403 2.472 10 30 DEEELN Cc1nnc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)s1 ZINC000083955842 192391418 /nfs/dbraw/zinc/39/14/18/192391418.db2.gz CWDZJGIXEUZYLK-UHFFFAOYSA-N 0 2 314.779 2.172 10 30 DEEELN CCN(CC(F)F)C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000541707052 285180309 /nfs/dbraw/zinc/18/03/09/285180309.db2.gz WFXYIHMDSUNPFK-UHFFFAOYSA-N 0 2 301.318 2.108 10 30 DEEELN COCc1ccc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)o1 ZINC000122074426 195396972 /nfs/dbraw/zinc/39/69/72/195396972.db2.gz SKDRDFPMVWIFDG-LBPRGKRZSA-N 0 2 314.345 2.234 10 30 DEEELN COCc1ccc(C(=O)C(C#N)c2nnc3n2CCCCC3)o1 ZINC000122074426 195396973 /nfs/dbraw/zinc/39/69/73/195396973.db2.gz SKDRDFPMVWIFDG-LBPRGKRZSA-N 0 2 314.345 2.234 10 30 DEEELN C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3C[C@@H]3C)cc2[nH]c1=S ZINC000170807543 402527077 /nfs/dbraw/zinc/52/70/77/402527077.db2.gz TYYLIHHREKUUOQ-JOYOIKCWSA-N 0 2 315.398 2.383 10 30 DEEELN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N[C@@H](C#N)C2CC2)=N1 ZINC000176035452 402849216 /nfs/dbraw/zinc/84/92/16/402849216.db2.gz QSBJSJFYDJMPHQ-LBPRGKRZSA-N 0 2 314.320 2.057 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CC[C@@H](C3CC3)C2)cc1C#N ZINC000536549566 406264376 /nfs/dbraw/zinc/26/43/76/406264376.db2.gz CZBGWAADVPRDIC-SNVBAGLBSA-N 0 2 303.387 2.253 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCSC[C@@H](C)C2)cc1C#N ZINC000489520652 406415710 /nfs/dbraw/zinc/41/57/10/406415710.db2.gz WGGDJJPDYJQLHQ-VIFPVBQESA-N 0 2 323.443 2.206 10 30 DEEELN CCn1c(C)nnc1Cn1[nH]c(C(C)(C)C)c(CCC#N)c1=O ZINC000180402384 224894951 /nfs/dbraw/zinc/89/49/51/224894951.db2.gz YHNQZVDWCSPWIH-UHFFFAOYSA-N 0 2 316.409 2.311 10 30 DEEELN N#Cc1ccc(C2(C(=O)Nc3ccc4nn[nH]c4c3)CC2)cc1 ZINC000188152221 225010002 /nfs/dbraw/zinc/01/00/02/225010002.db2.gz WSCWQQFGIUPPKT-UHFFFAOYSA-N 0 2 303.325 2.500 10 30 DEEELN C=CCn1c(C)cc(C(=O)C[N@@H+]([C@H](C)C(=O)[O-])C2CC2)c1C ZINC000263102159 527293949 /nfs/dbraw/zinc/29/39/49/527293949.db2.gz KCBJUPBRICGORC-CYBMUJFWSA-N 0 2 304.390 2.411 10 30 DEEELN C=CCn1c(C)cc(C(=O)C[N@H+]([C@H](C)C(=O)[O-])C2CC2)c1C ZINC000263102159 527293955 /nfs/dbraw/zinc/29/39/55/527293955.db2.gz KCBJUPBRICGORC-CYBMUJFWSA-N 0 2 304.390 2.411 10 30 DEEELN N#CCOc1ccccc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000186009751 632984319 /nfs/dbraw/zinc/98/43/19/632984319.db2.gz WPPRLLMDKAEOHN-UHFFFAOYSA-N 0 2 313.269 2.455 10 30 DEEELN CC(C)(C)n1cc(C(=O)C(=O)Nc2cc(C#N)ccc2O)cn1 ZINC000748410960 638552831 /nfs/dbraw/zinc/55/28/31/638552831.db2.gz PPNVPTXEEZOIKX-UHFFFAOYSA-N 0 2 312.329 2.037 10 30 DEEELN N#Cc1cccc(NC(=O)c2nn(-c3ccccc3)c(=O)[nH]2)c1 ZINC000071528404 190988580 /nfs/dbraw/zinc/98/85/80/190988580.db2.gz RVBGBEGXSZTGIN-UHFFFAOYSA-N 0 2 305.297 2.097 10 30 DEEELN N#C[C@H]1c2cc(Cl)cc(Cl)c2C(=O)N1CCOCCO ZINC000071681669 191006810 /nfs/dbraw/zinc/00/68/10/191006810.db2.gz UUAORQFYDZWTLA-NSHDSACASA-N 0 2 315.156 2.023 10 30 DEEELN N#CC1c2cc(Cl)cc(Cl)c2C(=O)N1CCOCCO ZINC000071681669 191006813 /nfs/dbraw/zinc/00/68/13/191006813.db2.gz UUAORQFYDZWTLA-NSHDSACASA-N 0 2 315.156 2.023 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@H](C)c2ccncc2)cc1 ZINC000074903615 191384035 /nfs/dbraw/zinc/38/40/35/191384035.db2.gz FMWLLPQXANZFKX-GFCCVEGCSA-N 0 2 319.386 2.344 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N[C@H](C)c2ccccn2)cc1 ZINC000074903603 191384436 /nfs/dbraw/zinc/38/44/36/191384436.db2.gz UPLFWPAAHHJAER-GFCCVEGCSA-N 0 2 319.386 2.344 10 30 DEEELN C=CC[C@H]1CCN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)C1 ZINC000600214986 359692585 /nfs/dbraw/zinc/69/25/85/359692585.db2.gz XFIKXPLTEMDGHU-JTQLQIEISA-N 0 2 303.387 2.419 10 30 DEEELN COCCC1(NC(=O)c2cc(C#N)c(SC)[nH]c2=O)CCC1 ZINC000357746123 133097514 /nfs/dbraw/zinc/09/75/14/133097514.db2.gz FQURELSZPWJPPK-UHFFFAOYSA-N 0 2 321.402 2.070 10 30 DEEELN COc1ccc(/C(CNC(=O)OC(C)(C)C)=N\O)c(OC)c1 ZINC000103473003 402190743 /nfs/dbraw/zinc/19/07/43/402190743.db2.gz FUHBRBIMEJUOSB-ATVHPVEESA-N 0 2 310.350 2.407 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)Nc2ccc(F)cn2)cc1C#N ZINC000359086124 404783229 /nfs/dbraw/zinc/78/32/29/404783229.db2.gz VBSCNXCOGMJDNN-UHFFFAOYSA-N 0 2 304.306 2.167 10 30 DEEELN N#Cc1c(F)cccc1NS(=O)(=O)c1ccc(N)c(F)c1 ZINC000130875001 196118396 /nfs/dbraw/zinc/11/83/96/196118396.db2.gz SZHBUKGQPIJEMC-UHFFFAOYSA-N 0 2 309.297 2.219 10 30 DEEELN C=C(C)COCCNC(=O)C(=O)Nc1ccc(C)c(CC)c1 ZINC000180623161 331574430 /nfs/dbraw/zinc/57/44/30/331574430.db2.gz JCHABMPSKBRYBO-UHFFFAOYSA-N 0 2 304.390 2.205 10 30 DEEELN CC(C)C[C@@H](C)OCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122626290 684117471 /nfs/dbraw/zinc/11/74/71/684117471.db2.gz RBDOMJQWICBXES-OLZOCXBDSA-N 0 2 305.378 2.153 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)Nc2ccc(C)[nH]c2=O)cc1C#N ZINC000541705589 285180324 /nfs/dbraw/zinc/18/03/24/285180324.db2.gz BJPABUOVUQYBMT-UHFFFAOYSA-N 0 2 316.342 2.042 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N2CCOC(C)(C)[C@@H]2C)cc1C#N ZINC000358937105 147233546 /nfs/dbraw/zinc/23/35/46/147233546.db2.gz PQUGQNRQPSZZFT-VIFPVBQESA-N 0 2 321.402 2.020 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)Nc2cc(C)ns2)cc1C#N ZINC000359556659 147351316 /nfs/dbraw/zinc/35/13/16/147351316.db2.gz FKGCCLDGSBPGER-UHFFFAOYSA-N 0 2 306.372 2.398 10 30 DEEELN Cc1ccc(C#N)cc1NS(=O)(=O)c1c(Cl)cnn1C ZINC000227904517 402334593 /nfs/dbraw/zinc/33/45/93/402334593.db2.gz AILDETANGKPKQC-UHFFFAOYSA-N 0 2 310.766 2.054 10 30 DEEELN CC(C)C[C@H](C)OCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122626098 684117178 /nfs/dbraw/zinc/11/71/78/684117178.db2.gz RBDOMJQWICBXES-QWHCGFSZSA-N 0 2 305.378 2.153 10 30 DEEELN CCCn1nccc1NS(=O)(=O)c1ccc(C#N)cc1C ZINC000076937173 185058481 /nfs/dbraw/zinc/05/84/81/185058481.db2.gz WYDWBQRGLMXNDZ-UHFFFAOYSA-N 0 2 304.375 2.274 10 30 DEEELN CSc1[nH]c(=O)c(C(=O)N[C@@H]2C[C@@H](C)O[C@@H](C)C2)cc1C#N ZINC000536637661 406272274 /nfs/dbraw/zinc/27/22/74/406272274.db2.gz ILNPSTGPHXTNOO-DOFRTFSJSA-N 0 2 321.402 2.067 10 30 DEEELN CC[C@H](C)[C@@H](CNC(=O)c1cc(C#N)c(SC)[nH]c1=O)OC ZINC000452405918 535843489 /nfs/dbraw/zinc/84/34/89/535843489.db2.gz KGLRJGVRCLOZKD-JOYOIKCWSA-N 0 2 323.418 2.172 10 30 DEEELN N#CC(C(=O)[C@H]1CNC(=O)C1)c1nc2cc(Cl)ccc2s1 ZINC000171482201 646701721 /nfs/dbraw/zinc/70/17/21/646701721.db2.gz KXXYAYGRYYAEKP-VXNVDRBHSA-N 0 2 319.773 2.262 10 30 DEEELN Cc1ccc(NC(=O)CC2S/C(=N\C3CC3)NC2=O)cc1 ZINC000007126258 651761253 /nfs/dbraw/zinc/76/12/53/651761253.db2.gz LWOLMIJHFZTKHQ-GFCCVEGCSA-N 0 2 303.387 2.074 10 30 DEEELN Cc1ccccc1SCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122840074 684119557 /nfs/dbraw/zinc/11/95/57/684119557.db2.gz NPYIAPDTAWOUFL-LBPRGKRZSA-N 0 2 313.382 2.412 10 30 DEEELN N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1CCOCCO ZINC000071681506 191006728 /nfs/dbraw/zinc/00/67/28/191006728.db2.gz ORBCORRRTJSWJL-JTQLQIEISA-N 0 2 315.156 2.023 10 30 DEEELN N#C[C@H]1c2c(c(Cl)ccc2Cl)C(=O)N1CCOCCO ZINC000071681506 191006730 /nfs/dbraw/zinc/00/67/30/191006730.db2.gz ORBCORRRTJSWJL-JTQLQIEISA-N 0 2 315.156 2.023 10 30 DEEELN CCOc1cc(C(=O)N[C@H](C#N)C2CC2)c([N+](=O)[O-])cc1OC ZINC000161745450 402397549 /nfs/dbraw/zinc/39/75/49/402397549.db2.gz ORSCQMDYPYTULK-LLVKDONJSA-N 0 2 319.317 2.034 10 30 DEEELN C#CC[C@H](C)n1c(=O)[nH]c(O)c(-c2ccc(Cl)cc2)c1=O ZINC000133711788 196331409 /nfs/dbraw/zinc/33/14/09/196331409.db2.gz JIOWZJSDTTUOFE-VIFPVBQESA-N 0 2 304.733 2.147 10 30 DEEELN C#CC[C@H](C)n1c(O)c(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000133711788 196331410 /nfs/dbraw/zinc/33/14/10/196331410.db2.gz JIOWZJSDTTUOFE-VIFPVBQESA-N 0 2 304.733 2.147 10 30 DEEELN COc1cccc([C@@H]2C[C@H]2C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)c1 ZINC000252647326 685193897 /nfs/dbraw/zinc/19/38/97/685193897.db2.gz JFAVSPHKQAWXQX-RRFJBIMHSA-N 0 2 323.352 2.124 10 30 DEEELN COc1ccc2c(CC(=O)Nc3nc(C#N)c(C#N)[nH]3)coc2c1 ZINC000075555663 191490975 /nfs/dbraw/zinc/49/09/75/191490975.db2.gz RCYSJTFXOPPEOU-UHFFFAOYSA-N 0 2 321.296 2.089 10 30 DEEELN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000622180074 364691115 /nfs/dbraw/zinc/69/11/15/364691115.db2.gz ZUXVTCFACCMAKI-OKILXGFUSA-N 0 2 311.341 2.353 10 30 DEEELN C=CCCS(=O)(=O)Nc1ccc([NH+]2CCCC2)cc1C(=O)[O-] ZINC000273414988 403003087 /nfs/dbraw/zinc/00/30/87/403003087.db2.gz NFEHPNJLUTUGFJ-UHFFFAOYSA-N 0 2 324.402 2.303 10 30 DEEELN N#Cc1cccc(CN2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)c1F ZINC000333689811 403817603 /nfs/dbraw/zinc/81/76/03/403817603.db2.gz MISSAHJVSQOORD-GFCCVEGCSA-N 0 2 301.325 2.248 10 30 DEEELN CC(=O)NCCN1C(=O)c2c(c(Cl)ccc2Cl)C1C#N ZINC000071681474 191007710 /nfs/dbraw/zinc/00/77/10/191007710.db2.gz LYIYBIPBIQTSBQ-JTQLQIEISA-N 0 2 312.156 2.150 10 30 DEEELN CC(=O)NCCN1C(=O)c2c(c(Cl)ccc2Cl)[C@@H]1C#N ZINC000071681474 191007713 /nfs/dbraw/zinc/00/77/13/191007713.db2.gz LYIYBIPBIQTSBQ-JTQLQIEISA-N 0 2 312.156 2.150 10 30 DEEELN C=C(C)C[C@@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)OC ZINC000601787643 360150503 /nfs/dbraw/zinc/15/05/03/360150503.db2.gz LVCWKXKLBJYSTP-SECBINFHSA-N 0 2 317.263 2.047 10 30 DEEELN C#CC[NH2+][C@](C)(C(=O)[O-])c1ccc(F)c(Br)c1 ZINC000061689538 184183074 /nfs/dbraw/zinc/18/30/74/184183074.db2.gz PPPVKUQDRLIGNT-LBPRGKRZSA-N 0 2 300.127 2.111 10 30 DEEELN O=C(N[C@@H]1CCCC[C@H]1O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005480392 401729453 /nfs/dbraw/zinc/72/94/53/401729453.db2.gz WCIZYAPQAVSMFT-PHDIDXHHSA-N 0 2 311.197 2.239 10 30 DEEELN N#Cc1nc(NC(=O)c2ccc(N3CCCCC3)cc2)[nH]c1C#N ZINC000175302039 402795354 /nfs/dbraw/zinc/79/53/54/402795354.db2.gz HSJZKVYFGVXWML-UHFFFAOYSA-N 0 2 320.356 2.396 10 30 DEEELN C=CCOc1cccc(NS(=O)(=O)c2cncn2CC)c1 ZINC000343006333 403427237 /nfs/dbraw/zinc/42/72/37/403427237.db2.gz DJDNRWUOCHOGQU-UHFFFAOYSA-N 0 2 307.375 2.269 10 30 DEEELN C=CCN(Cc1cccs1)C(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]1 ZINC000194630221 277855375 /nfs/dbraw/zinc/85/53/75/277855375.db2.gz LAXHKBUBMQTNES-SECBINFHSA-N 0 2 324.431 2.267 10 30 DEEELN O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H](O)Cc2ccccc2)c1 ZINC000103716907 645936522 /nfs/dbraw/zinc/93/65/22/645936522.db2.gz WGBCYTPVNHFSPM-ADFUCPMPSA-N 0 2 300.314 2.323 10 30 DEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)N[C@@H](c1cccs1)C(C)C ZINC000092467010 185320483 /nfs/dbraw/zinc/32/04/83/185320483.db2.gz QQWWCWOKABZUNF-OAHLLOKOSA-N 0 2 310.419 2.134 10 30 DEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)N[C@@H](c1cccs1)C(C)C ZINC000092467010 185320484 /nfs/dbraw/zinc/32/04/84/185320484.db2.gz QQWWCWOKABZUNF-OAHLLOKOSA-N 0 2 310.419 2.134 10 30 DEEELN N#C[C@@H]1c2cc(Cl)cc(Cl)c2C(=O)N1CCOCCO ZINC000071681670 191007633 /nfs/dbraw/zinc/00/76/33/191007633.db2.gz UUAORQFYDZWTLA-LLVKDONJSA-N 0 2 315.156 2.023 10 30 DEEELN N#CC1c2cc(Cl)cc(Cl)c2C(=O)N1CCOCCO ZINC000071681670 191007635 /nfs/dbraw/zinc/00/76/35/191007635.db2.gz UUAORQFYDZWTLA-LLVKDONJSA-N 0 2 315.156 2.023 10 30 DEEELN C=CCC1(NC(=O)c2cccc(O)c2[N+](=O)[O-])CCOCC1 ZINC000598177292 359113464 /nfs/dbraw/zinc/11/34/64/359113464.db2.gz JDYISKMEAMWVBQ-UHFFFAOYSA-N 0 2 306.318 2.156 10 30 DEEELN C=C(C)[C@H]1OCC[C@@H]1CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000355682524 404360148 /nfs/dbraw/zinc/36/01/48/404360148.db2.gz MCFWLUYWCPKVLM-QMTHXVAHSA-N 0 2 306.318 2.011 10 30 DEEELN O=C(N[C@H]1CCCC[C@@H]1O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005480384 303952097 /nfs/dbraw/zinc/95/20/97/303952097.db2.gz WCIZYAPQAVSMFT-WDSKDSINSA-N 0 2 311.197 2.239 10 30 DEEELN CC(C)c1nc2c([nH]1)C[C@H](C(=O)NCC1(CC#N)CC1)CC2 ZINC000373824089 528323410 /nfs/dbraw/zinc/32/34/10/528323410.db2.gz PMDBRJNDNVXEKA-GFCCVEGCSA-N 0 2 300.406 2.448 10 30 DEEELN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)NCC1(CC#N)CC1)C2 ZINC000373824089 528323414 /nfs/dbraw/zinc/32/34/14/528323414.db2.gz PMDBRJNDNVXEKA-GFCCVEGCSA-N 0 2 300.406 2.448 10 30 DEEELN O=C(NO)c1cc(Br)cc(Br)c1O ZINC000005007938 353993743 /nfs/dbraw/zinc/99/37/43/353993743.db2.gz AWGBKZRMLNVLAF-UHFFFAOYSA-N 0 2 310.929 2.036 10 30 DEEELN Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cc[nH+]c(C)c2)cc1 ZINC000074921613 191388027 /nfs/dbraw/zinc/38/80/27/191388027.db2.gz VQDXRHDZXGYHCQ-UHFFFAOYSA-N 0 2 305.359 2.413 10 30 DEEELN N#Cc1cccc(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)c1 ZINC000610521045 361415048 /nfs/dbraw/zinc/41/50/48/361415048.db2.gz XUYIZGJEMWYYNU-UHFFFAOYSA-N 0 2 320.308 2.083 10 30 DEEELN Cc1cc(N)cnc1NS(=O)(=O)c1cc(C#N)ccc1Cl ZINC000158170535 197249749 /nfs/dbraw/zinc/24/97/49/197249749.db2.gz OFYJWAVANVJGEY-UHFFFAOYSA-N 0 2 322.777 2.298 10 30 DEEELN Cc1ccc(S(=O)(=O)N=C(O)N2C[C@H]3CCC[C@@H]3C2)cc1 ZINC000048524547 402001324 /nfs/dbraw/zinc/00/13/24/402001324.db2.gz PKQBPWYWZYXMOA-CHWSQXEVSA-N 0 2 308.403 2.330 10 30 DEEELN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000355682522 404359776 /nfs/dbraw/zinc/35/97/76/404359776.db2.gz MCFWLUYWCPKVLM-HZMBPMFUSA-N 0 2 306.318 2.011 10 30 DEEELN C=CCOc1cccc(NS(=O)(=O)c2ccnn2CC)c1 ZINC000471915873 406129148 /nfs/dbraw/zinc/12/91/48/406129148.db2.gz VCRZFMYLKPQYAN-UHFFFAOYSA-N 0 2 307.375 2.269 10 30 DEEELN CC(C)c1nn(C)cc1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000527035042 406573105 /nfs/dbraw/zinc/57/31/05/406573105.db2.gz SUYBRJPBPKRFKE-UHFFFAOYSA-N 0 2 322.365 2.355 10 30 DEEELN N#Cc1nc(NC(=O)C[C@@H]2CCOc3ccccc32)[nH]c1C#N ZINC000117970605 303215886 /nfs/dbraw/zinc/21/58/86/303215886.db2.gz ZZEGCEOWKZHBCA-JTQLQIEISA-N 0 2 307.313 2.048 10 30 DEEELN N#C[C@@H](c1nccnc1Cl)S(=O)(=O)c1ccc(F)cc1 ZINC000584628555 337376367 /nfs/dbraw/zinc/37/63/67/337376367.db2.gz NDWJNQCCSNAVAM-JTQLQIEISA-N 0 2 311.725 2.308 10 30 DEEELN CC[C@H]1CO[C@H](C)CN1C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000444466873 529310867 /nfs/dbraw/zinc/31/08/67/529310867.db2.gz ZKRMSQVVOQEGMD-KOLCDFICSA-N 0 2 321.402 2.020 10 30 DEEELN