smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1(c2ccccc2)CCN(C(=O)CCCn2cncn2)CC1 ZINC000826688560 783656095 /nfs/dbraw/zinc/65/60/95/783656095.db2.gz YUQZJKPSMWNLOO-UHFFFAOYSA-N 0 0 323.400 2.142 50 30 DEEARN CC(C)(O)C#Cc1ccc(CN2CCc3n[nH]cc3C2)s1 ZINC000820608254 1090556142 /nfs/dbraw/zinc/55/61/42/1090556142.db2.gz HQZGGQMSRREIIB-UHFFFAOYSA-N 0 0 301.415 2.152 50 30 DEEARN N#Cc1cc(NC(=O)c2ccncc2)ccc1N1CCC(O)CC1 ZINC000078947265 185133643 /nfs/dbraw/zinc/13/36/43/185133643.db2.gz XGCZFHCRMZCNQJ-UHFFFAOYSA-N 0 0 322.368 2.167 50 30 DEEARN C[C@](C#N)(NC(=O)c1cc(C(N)=O)cs1)C1CCCCC1 ZINC000079355532 185166650 /nfs/dbraw/zinc/16/66/50/185166650.db2.gz BRTBMRYCYAJJFO-OAHLLOKOSA-N 0 0 305.403 2.439 50 30 DEEARN N#CCN1CCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1 ZINC000092936366 185349774 /nfs/dbraw/zinc/34/97/74/185349774.db2.gz MQEAKWMAZINBRF-UHFFFAOYSA-N 0 0 301.287 2.486 50 30 DEEARN N#Cc1ccc(N(CCC(N)=O)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000095428515 185362257 /nfs/dbraw/zinc/36/22/57/185362257.db2.gz NJCFNBASKTZICD-UHFFFAOYSA-N 0 0 324.340 2.348 50 30 DEEARN Cc1ccc2cc(C(=O)OCCn3ncc(C#N)c3N)ccc2n1 ZINC000097022194 185398646 /nfs/dbraw/zinc/39/86/46/185398646.db2.gz RNFNHTKIKPKOBP-UHFFFAOYSA-N 0 0 321.340 2.051 50 30 DEEARN COc1ccc([C@H](C#N)NC(=O)C#Cc2ccccc2)c(OC)c1 ZINC000081685250 539384223 /nfs/dbraw/zinc/38/42/23/539384223.db2.gz UGDJBPDBBDUDFV-KRWDZBQOSA-N 0 0 320.348 2.436 50 30 DEEARN Cn1cc(CCC(=O)N[C@@H](C#N)c2cccc(Cl)c2)cn1 ZINC000069744576 190812966 /nfs/dbraw/zinc/81/29/66/190812966.db2.gz ZFAPZZDFWUKZAA-AWEZNQCLSA-N 0 0 302.765 2.387 50 30 DEEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000069971557 190844964 /nfs/dbraw/zinc/84/49/64/190844964.db2.gz GMKWVCMDHQTWCQ-CXAGYDPISA-N 0 0 324.384 2.423 50 30 DEEARN N#Cc1cnc(SCc2c(F)cccc2[N+](=O)[O-])nc1N ZINC000069974998 190845357 /nfs/dbraw/zinc/84/53/57/190845357.db2.gz XHMOQYSBYKZNKH-UHFFFAOYSA-N 0 0 305.294 2.270 50 30 DEEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cccc(-n2cnnc2)n1 ZINC000071712003 191011515 /nfs/dbraw/zinc/01/15/15/191011515.db2.gz VFXXKJYJEHCSAM-ZIAGYGMSSA-N 0 0 309.373 2.398 50 30 DEEARN N#Cc1cc(NC(=O)C(=O)NC[C@H]2CC=CCC2)ccc1F ZINC000072254847 191088560 /nfs/dbraw/zinc/08/85/60/191088560.db2.gz IKXJHPLSVKUNIK-NSHDSACASA-N 0 0 301.321 2.108 50 30 DEEARN Cc1cccc(-c2nnc(Cn3ccc(C)c(C#N)c3=O)o2)c1 ZINC000163854222 186140573 /nfs/dbraw/zinc/14/05/73/186140573.db2.gz YYWGGOVAWCOOFZ-UHFFFAOYSA-N 0 0 306.325 2.435 50 30 DEEARN CS(=O)(=O)[C@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1 ZINC000072293836 191109660 /nfs/dbraw/zinc/10/96/60/191109660.db2.gz OMXFKVNEECXALN-YPMHNXCESA-N 0 0 323.374 2.234 50 30 DEEARN COC(=O)C1=C(N)c2c(cccc2F)[C@]1(C#N)c1ccccc1 ZINC000020246896 290926638 /nfs/dbraw/zinc/92/66/38/290926638.db2.gz UBPUFJUMTJUBND-SFHVURJKSA-N 0 0 308.312 2.492 50 30 DEEARN CN(CCC#N)C(=O)COC(=O)/C=C/c1ccccc1Cl ZINC000003285047 181000341 /nfs/dbraw/zinc/00/03/41/181000341.db2.gz KQRIAVKQTGDVCW-BQYQJAHWSA-N 0 0 306.749 2.268 50 30 DEEARN C=CCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12 ZINC000003293897 181001482 /nfs/dbraw/zinc/00/14/82/181001482.db2.gz NVOUWGGKZRXZJA-UHFFFAOYSA-N 0 0 317.201 2.430 50 30 DEEARN N#CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000003445751 181021111 /nfs/dbraw/zinc/02/11/11/181021111.db2.gz RSLNBUATZFQTTC-UHFFFAOYSA-N 0 0 306.277 2.168 50 30 DEEARN N#CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000003632214 181042916 /nfs/dbraw/zinc/04/29/16/181042916.db2.gz GKPZCVFIWQLLDN-UHFFFAOYSA-N 0 0 305.337 2.396 50 30 DEEARN C#CC1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000004108974 181074679 /nfs/dbraw/zinc/07/46/79/181074679.db2.gz YIZBZGDXHVLBFZ-UHFFFAOYSA-N 0 0 308.359 2.209 50 30 DEEARN N#Cc1ccccc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000004176914 181081879 /nfs/dbraw/zinc/08/18/79/181081879.db2.gz YFGKDMNNPQNIST-UHFFFAOYSA-N 0 0 319.320 2.464 50 30 DEEARN CC1=C(C(=O)OCCC#N)[C@H](c2ccccc2Cl)NC(=O)N1 ZINC000004113705 181075323 /nfs/dbraw/zinc/07/53/23/181075323.db2.gz FNFIPRUVEKGLDI-ZDUSSCGKSA-N 0 0 319.748 2.425 50 30 DEEARN Brc1cc(/C=N\n2cnnc2)cc2cccnc12 ZINC000032667578 354151525 /nfs/dbraw/zinc/15/15/25/354151525.db2.gz HUYSBPDRAFGGTR-FMQZQXMHSA-N 0 0 302.135 2.471 50 30 DEEARN N#Cc1c(N)nc(N2CCOCC2)nc1-c1ccc(Cl)cc1 ZINC000214079645 283078006 /nfs/dbraw/zinc/07/80/06/283078006.db2.gz MHONJNWOIIHWQY-UHFFFAOYSA-N 0 0 315.764 2.087 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)N2CCC(OC(C)C)CC2)c1 ZINC000075607070 355097127 /nfs/dbraw/zinc/09/71/27/355097127.db2.gz BHARWPHAEOMLRQ-UHFFFAOYSA-N 0 0 314.385 2.022 50 30 DEEARN O=C(C#Cc1ccccc1)N1CCN(C(=O)CC2CCCC2)CC1 ZINC000078986010 355288943 /nfs/dbraw/zinc/28/89/43/355288943.db2.gz CWOBSGFOJZGIRI-UHFFFAOYSA-N 0 0 324.424 2.289 50 30 DEEARN Cc1nnc(N2CCC(Oc3ccccn3)CC2)c(C#N)c1C ZINC000079061554 355294257 /nfs/dbraw/zinc/29/42/57/355294257.db2.gz ZUDQBRSIARJCAC-UHFFFAOYSA-N 0 0 309.373 2.408 50 30 DEEARN C[S@@](=O)c1nncn1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000079061939 355294463 /nfs/dbraw/zinc/29/44/63/355294463.db2.gz TXQBXKXZBCNMKQ-NRFANRHFSA-N 0 0 313.304 2.086 50 30 DEEARN CC(C)c1nncn1CCNc1cc([N+](=O)[O-])ccc1C#N ZINC000080229898 355353063 /nfs/dbraw/zinc/35/30/63/355353063.db2.gz YXADBTQBQOTPIQ-UHFFFAOYSA-N 0 0 300.322 2.293 50 30 DEEARN C#Cc1cccc(N(C)C(=O)CNC(=O)c2ccccc2OC)c1 ZINC000097096018 355701254 /nfs/dbraw/zinc/70/12/54/355701254.db2.gz LOAGVSYAVXDTTD-UHFFFAOYSA-N 0 0 322.364 2.069 50 30 DEEARN N#Cc1ccccc1NC(=O)C(=O)N1CCC[C@@H]1c1cccnc1 ZINC000077719531 191761702 /nfs/dbraw/zinc/76/17/02/191761702.db2.gz WMKJFYFOLDTVTM-MRXNPFEDSA-N 0 0 320.352 2.255 50 30 DEEARN Cc1cccc(S(=O)(=O)N(C)c2ccc(O)cc2)c1C#N ZINC000194208866 356235516 /nfs/dbraw/zinc/23/55/16/356235516.db2.gz RCGPBGHWXWGGHW-UHFFFAOYSA-N 0 0 302.355 2.397 50 30 DEEARN CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=Nn1cnnc1 ZINC000252428309 356333418 /nfs/dbraw/zinc/33/34/18/356333418.db2.gz XMVJLACMAQTAHB-UZIRPGAUSA-N 0 0 317.349 2.173 50 30 DEEARN N#Cc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1 ZINC000005638030 181267090 /nfs/dbraw/zinc/26/70/90/181267090.db2.gz WTLVOPZPXSPAHF-UHFFFAOYSA-N 0 0 308.337 2.302 50 30 DEEARN N#Cc1ccccc1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O ZINC000005936304 181297839 /nfs/dbraw/zinc/29/78/39/181297839.db2.gz WXCHHVUQRPWPDX-UHFFFAOYSA-N 0 0 306.281 2.225 50 30 DEEARN N#CC1(NC(=O)c2nc3cnccc3s2)CCSCC1 ZINC000597441029 358917108 /nfs/dbraw/zinc/91/71/08/358917108.db2.gz JFSDFHLOUKIZBQ-UHFFFAOYSA-N 0 0 304.400 2.210 50 30 DEEARN N#Cc1cc2n(n1)CCCN(CCOc1ccc(F)cc1)C2 ZINC000670457248 540936205 /nfs/dbraw/zinc/93/62/05/540936205.db2.gz KMBKRVPYAXJRHU-UHFFFAOYSA-N 0 0 300.337 2.179 50 30 DEEARN S=C(NCc1ccccc1)N/N=C/c1ccc2c(c1)OCO2 ZINC000006223170 181321149 /nfs/dbraw/zinc/32/11/49/181321149.db2.gz BCZXDIFWCJWZDG-VCHYOVAHSA-N 0 0 313.382 2.414 50 30 DEEARN COc1cc(S(=O)(=O)N(C)[C@](C)(C#N)C2CC2)ccc1F ZINC000194817832 201294301 /nfs/dbraw/zinc/29/43/01/201294301.db2.gz SCGFTECRACPJDR-CQSZACIVSA-N 0 0 312.366 2.147 50 30 DEEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccccc1 ZINC000006493982 181345648 /nfs/dbraw/zinc/34/56/48/181345648.db2.gz IITRNMXKBVEHDJ-INIZCTEOSA-N 0 0 323.348 2.257 50 30 DEEARN C=CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(N)=O ZINC000006731900 181379171 /nfs/dbraw/zinc/37/91/71/181379171.db2.gz BJKWBVOFZYJLQI-UHFFFAOYSA-N 0 0 322.821 2.286 50 30 DEEARN Cc1cc(C2N=NC(=S)N2N=Cc2ccccc2F)n[nH]1 ZINC000006786033 181388411 /nfs/dbraw/zinc/38/84/11/181388411.db2.gz HIAWBHRDWHFMLC-VIZOYTHASA-N 0 0 302.338 2.287 50 30 DEEARN Cc1ccc(C#N)c(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n1 ZINC000091586883 193075358 /nfs/dbraw/zinc/07/53/58/193075358.db2.gz RSFUGWWVEYSVAY-ACJLOTCBSA-N 0 0 315.417 2.266 50 30 DEEARN COc1nccc(N2CCC[C@@](CO)(CC3CC3)C2)c1C#N ZINC000092019787 193143368 /nfs/dbraw/zinc/14/33/68/193143368.db2.gz MDAYGWJFUVSZIT-QGZVFWFLSA-N 0 0 301.390 2.341 50 30 DEEARN C=CC[C@@]1(CO)CCCN(C(=O)Cc2ccccc2OC)C1 ZINC000092065105 193150852 /nfs/dbraw/zinc/15/08/52/193150852.db2.gz XKYMJWUUOIPVFV-GOSISDBHSA-N 0 0 303.402 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321.336 2.312 50 30 DEEARN N=C(NOC(=O)c1ccccc1Br)c1ccccn1 ZINC000018251062 182100789 /nfs/dbraw/zinc/10/07/89/182100789.db2.gz PDBFAPBZYJQQDH-UHFFFAOYSA-N 0 0 320.146 2.321 50 30 DEEARN COc1cc(C#N)ccc1OCc1cc(=O)n2c(C)cccc2n1 ZINC000018260255 182100886 /nfs/dbraw/zinc/10/08/86/182100886.db2.gz SUYGCMHPUUMWAI-UHFFFAOYSA-N 0 0 321.336 2.462 50 30 DEEARN N#Cc1ccc(CN2CCN(c3nccs3)CC2)c(F)c1 ZINC000021815065 182292706 /nfs/dbraw/zinc/29/27/06/182292706.db2.gz ZEYGJUTZMVAOOG-UHFFFAOYSA-N 0 0 302.378 2.476 50 30 DEEARN Cc1nn(Cc2ccc(F)c3cccnc23)c(=O)c(C#N)c1C ZINC000024570165 182384069 /nfs/dbraw/zinc/38/40/69/182384069.db2.gz OIBSTIYHILWZBK-UHFFFAOYSA-N 0 0 308.316 2.467 50 30 DEEARN Cc1nnc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)o1 ZINC000026196708 182433629 /nfs/dbraw/zinc/43/36/29/182433629.db2.gz LPTCQEIELDKWBN-UHFFFAOYSA-N 0 0 312.285 2.299 50 30 DEEARN C=CCN(C(C)=O)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003706 182791390 /nfs/dbraw/zinc/79/13/90/182791390.db2.gz 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ZINC000045802356 256535175 /nfs/dbraw/zinc/53/51/75/256535175.db2.gz BDLIRIGIPUFAIS-NWDGAFQWSA-N 0 0 323.356 2.006 50 30 DEEARN Cc1c(OCC(=O)N[C@@](C)(C#N)C2CC2)cccc1[N+](=O)[O-] ZINC000048355980 256536160 /nfs/dbraw/zinc/53/61/60/256536160.db2.gz ZUIHMTMIJDMYOS-HNNXBMFYSA-N 0 0 303.318 2.091 50 30 DEEARN N#Cc1cncc(N2CCCN(C(=O)Oc3ccccc3)CC2)n1 ZINC000496279682 257234852 /nfs/dbraw/zinc/23/48/52/257234852.db2.gz ZPQILOFXYVMQGL-UHFFFAOYSA-N 0 0 323.356 2.059 50 30 DEEARN C=CCN(C(=O)COc1ccc(C(N)=O)cc1)c1ccccc1 ZINC000014199747 257262853 /nfs/dbraw/zinc/26/28/53/257262853.db2.gz BZXNEPRLMMQCBL-UHFFFAOYSA-N 0 0 310.353 2.384 50 30 DEEARN N#Cc1nc(N)n(Cc2cc(F)cc(Br)c2)c1C#N ZINC000176729498 132521839 /nfs/dbraw/zinc/52/18/39/132521839.db2.gz OHOPMPQDVRURNN-UHFFFAOYSA-N 0 0 320.125 2.159 50 30 DEEARN N#Cc1cccc(NCC(=O)N2CCN(c3ccccc3)CC2)c1 ZINC000009322113 134492439 /nfs/dbraw/zinc/49/24/39/134492439.db2.gz JHLLNRRHEDZFQG-UHFFFAOYSA-N 0 0 320.396 2.319 50 30 DEEARN Cc1ccc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)o1 ZINC000005626022 292042032 /nfs/dbraw/zinc/04/20/32/292042032.db2.gz PQDSQRDGVFVMAE-VIZOYTHASA-N 0 0 314.374 2.229 50 30 DEEARN Cc1ccc(S(=O)(=O)O[C@H]2CCCC3(C2)OCCO3)cc1 ZINC000003132320 292185380 /nfs/dbraw/zinc/18/53/80/292185380.db2.gz MEJQDAHLHDXDEV-ZDUSSCGKSA-N 0 0 312.387 2.386 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc2c(s1)CCC2 ZINC000005308329 401729517 /nfs/dbraw/zinc/72/95/17/401729517.db2.gz HFMKRHFNNIMBHQ-INIZCTEOSA-N 0 0 320.414 2.448 50 30 DEEARN N#Cc1ccsc1NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000006882365 401733306 /nfs/dbraw/zinc/73/33/06/401733306.db2.gz PWMKVWUONPOYOD-NSHDSACASA-N 0 0 303.387 2.349 50 30 DEEARN C[C@H](Oc1cccnc1[N+](=O)[O-])C(=O)Nc1sccc1C#N ZINC000007202888 401737720 /nfs/dbraw/zinc/73/77/20/401737720.db2.gz HXLXUVIIPCSVAS-QMMMGPOBSA-N 0 0 318.314 2.329 50 30 DEEARN C=CCNC(=S)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000007659505 401742937 /nfs/dbraw/zinc/74/29/37/401742937.db2.gz ZGICFCUPRBTAQD-AWEZNQCLSA-N 0 0 306.431 2.434 50 30 DEEARN O=C(C=C1NC[C@H]2c3ccccc3CCN2C1=O)c1ccccc1 ZINC000000034486 401687396 /nfs/dbraw/zinc/68/73/96/401687396.db2.gz NVBGHBKKCNCNGK-WQJNHMDYSA-N 0 0 318.376 2.482 50 30 DEEARN CN(CC(=O)N[C@H](C#N)c1ccsc1)C(=O)OC(C)(C)C ZINC000071886422 401692265 /nfs/dbraw/zinc/69/22/65/401692265.db2.gz OPEMOYABWNFWQZ-LLVKDONJSA-N 0 0 309.391 2.296 50 30 DEEARN CCc1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1 ZINC000001429014 401707181 /nfs/dbraw/zinc/70/71/81/401707181.db2.gz QJBIQBJHGFRFBS-QGOAFFKASA-N 0 0 314.345 2.328 50 30 DEEARN C=CCNC(=O)c1c(N)n(CC=C)c2nc3ccccc3nc21 ZINC000002294410 401713118 /nfs/dbraw/zinc/71/31/18/401713118.db2.gz IEUCDNLVPNARPW-UHFFFAOYSA-N 0 0 307.357 2.269 50 30 DEEARN CNC(=O)c1cccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1 ZINC000076764963 401799956 /nfs/dbraw/zinc/79/99/56/401799956.db2.gz SWLIYDOXUKFIKX-ZDUSSCGKSA-N 0 0 318.336 2.413 50 30 DEEARN C=CCN(CC=C)C(=O)[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000008247257 401750562 /nfs/dbraw/zinc/75/05/62/401750562.db2.gz CHBDBPWDKJNFIR-CQSZACIVSA-N 0 0 314.385 2.249 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCCCC1 ZINC000009953542 401767539 /nfs/dbraw/zinc/76/75/39/401767539.db2.gz DBKAMCVXWVJPQE-UHFFFAOYSA-N 0 0 301.390 2.245 50 30 DEEARN C=CCn1nnc(NC(=O)c2cccc(OCC(C)C)c2)n1 ZINC000010148895 401768812 /nfs/dbraw/zinc/76/88/12/401768812.db2.gz RXPJJLOYLWFGOP-UHFFFAOYSA-N 0 0 301.350 2.146 50 30 DEEARN C[C@H]1C[C@H](C)CN(Cc2nc3ccccc3c(=O)n2CC#N)C1 ZINC000010897345 401772174 /nfs/dbraw/zinc/77/21/74/401772174.db2.gz DBGNIPISXIKCRE-KBPBESRZSA-N 0 0 310.401 2.398 50 30 DEEARN CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000010897068 401772351 /nfs/dbraw/zinc/77/23/51/401772351.db2.gz JWPIKKHCTUZWKJ-UHFFFAOYSA-N 0 0 315.354 2.182 50 30 DEEARN C=CCN(CC=C)C(=O)c1cn(Cc2ccc(OC)cc2)nn1 ZINC000011932861 401778258 /nfs/dbraw/zinc/77/82/58/401778258.db2.gz SDZBQRLQOUYNLJ-UHFFFAOYSA-N 0 0 312.373 2.149 50 30 DEEARN N#Cc1cnc2ccc(Cl)cc2c1N1CC[C@H](C(N)=O)C1 ZINC000076062960 401779724 /nfs/dbraw/zinc/77/97/24/401779724.db2.gz PQLJXDRQBAIMAM-VIFPVBQESA-N 0 0 300.749 2.071 50 30 DEEARN COc1cccc(C=C2SC(=S)NC2=O)c1OCC#N ZINC000012371659 401783696 /nfs/dbraw/zinc/78/36/96/401783696.db2.gz UFRRMTWZHREDIA-YFHOEESVSA-N 0 0 306.368 2.086 50 30 DEEARN C=CCN1C(=O)/C(=C\c2cccc(Cl)c2)C(=O)NC1=S ZINC000012343716 401784156 /nfs/dbraw/zinc/78/41/56/401784156.db2.gz UBQKURQFJVUKLQ-FLIBITNWSA-N 0 0 306.774 2.153 50 30 DEEARN CCOC(=O)[C@@H](C)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013143791 401796851 /nfs/dbraw/zinc/79/68/51/401796851.db2.gz UGCIJWMHXLSZSU-DAPVSWSBSA-N 0 0 324.293 2.490 50 30 DEEARN CCOC(=O)[C@H](C)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013143793 401796868 /nfs/dbraw/zinc/79/68/68/401796868.db2.gz UGCIJWMHXLSZSU-IDMFDRNVSA-N 0 0 324.293 2.490 50 30 DEEARN N#Cc1cn(C2CC2)c(=O)n(Cc2ccc(F)cc2Cl)c1=O ZINC000031456714 401870948 /nfs/dbraw/zinc/87/09/48/401870948.db2.gz IADXEWHEKWQCDI-UHFFFAOYSA-N 0 0 319.723 2.057 50 30 DEEARN N#Cc1cccc(Cn2cc(I)cn2)c1 ZINC000079903203 401883842 /nfs/dbraw/zinc/88/38/42/401883842.db2.gz HNQSDXLSWNCJFD-UHFFFAOYSA-N 0 0 309.110 2.408 50 30 DEEARN Cc1cc(CN2CCN(Cc3cc(C#N)ccc3F)CC2)no1 ZINC000032860214 401884637 /nfs/dbraw/zinc/88/46/37/401884637.db2.gz WGDMSRMBITYQGS-UHFFFAOYSA-N 0 0 314.364 2.312 50 30 DEEARN Cc1ccc(-c2nc(Cn3nc(C)c(C)c(C#N)c3=O)no2)cc1 ZINC000032906020 401885406 /nfs/dbraw/zinc/88/54/06/401885406.db2.gz JDJIHIDLCQWITF-UHFFFAOYSA-N 0 0 321.340 2.139 50 30 DEEARN C=CCNC(=O)c1ccc(NC(=O)N2CCSCC2)cc1 ZINC000048160909 401994988 /nfs/dbraw/zinc/99/49/88/401994988.db2.gz AFRXWTWYRDKNEA-UHFFFAOYSA-N 0 0 305.403 2.183 50 30 DEEARN N#Cc1cnn(C(=O)CCCOc2ccccc2Cl)c1N ZINC000051383356 402033923 /nfs/dbraw/zinc/03/39/23/402033923.db2.gz NSWXMVKTFSYSPM-UHFFFAOYSA-N 0 0 304.737 2.490 50 30 DEEARN N#CCCSc1ccccc1NC(=O)CN1CCCC1=O ZINC000095953551 402036127 /nfs/dbraw/zinc/03/61/27/402036127.db2.gz SHEAKFIJVGPPDU-UHFFFAOYSA-N 0 0 303.387 2.253 50 30 DEEARN N#Cc1c(F)cccc1N1CCN(C(=O)CC(F)(F)F)CC1 ZINC000052716520 402045506 /nfs/dbraw/zinc/04/55/06/402045506.db2.gz NFCUDBMMXHGQGD-UHFFFAOYSA-N 0 0 315.270 2.298 50 30 DEEARN Cc1nn(Cc2ccccc2)c(Cl)c1Cn1cnc(C#N)n1 ZINC000053620836 402057965 /nfs/dbraw/zinc/05/79/65/402057965.db2.gz NIEPHSWREUUXKC-UHFFFAOYSA-N 0 0 312.764 2.405 50 30 DEEARN CCOc1ccccc1C(=O)N1CCN([C@H](C)CC#N)CC1 ZINC000053610454 402058169 /nfs/dbraw/zinc/05/81/69/402058169.db2.gz JCXZJLIUOCXUFB-CQSZACIVSA-N 0 0 301.390 2.145 50 30 DEEARN CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N(C)[C@@H](C)CC#N)C1 ZINC000096420777 402082590 /nfs/dbraw/zinc/08/25/90/402082590.db2.gz MKCOFFITXLADGY-GJZGRUSLSA-N 0 0 322.453 2.215 50 30 DEEARN CS(=O)(=O)N1CCC[C@H](CSc2ccc(C#N)cc2)C1 ZINC000096461142 402092197 /nfs/dbraw/zinc/09/21/97/402092197.db2.gz SHXXZNFZSBGASV-ZDUSSCGKSA-N 0 0 310.444 2.322 50 30 DEEARN Cc1ccc(NC(=O)C=C(N)NOC(=O)c2ccccc2)cc1 ZINC000096486175 402095184 /nfs/dbraw/zinc/09/51/84/402095184.db2.gz LPFHZXSRTSRONG-UHFFFAOYSA-N 0 0 311.341 2.453 50 30 DEEARN CCN(C[C@H](C)C#N)S(=O)(=O)c1ccc(OC)c(F)c1C ZINC000096501584 402097363 /nfs/dbraw/zinc/09/73/63/402097363.db2.gz QXSXIECNHHGOAR-SNVBAGLBSA-N 0 0 314.382 2.313 50 30 DEEARN C=CCN1C(=O)C(=O)N(Cc2cc3ccccc3s2)C1=O ZINC000097114177 402109269 /nfs/dbraw/zinc/10/92/69/402109269.db2.gz IHWKLXQGURYGPF-UHFFFAOYSA-N 0 0 300.339 2.378 50 30 DEEARN CCc1nc2n(n1)C[C@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)CC2 ZINC000097144816 402111566 /nfs/dbraw/zinc/11/15/66/402111566.db2.gz DRIKUFRDXDHKQS-GFCCVEGCSA-N 0 0 312.333 2.047 50 30 DEEARN O=C(OCC#Cc1ccccc1)c1ccnc(-n2ccnc2)c1 ZINC000097164075 402113555 /nfs/dbraw/zinc/11/35/55/402113555.db2.gz PAURCLBSLBYENR-UHFFFAOYSA-N 0 0 303.321 2.476 50 30 DEEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000097831231 402133301 /nfs/dbraw/zinc/13/33/01/402133301.db2.gz WIBUGJNSMIWYTM-XYOKQWHBSA-N 0 0 317.341 2.141 50 30 biogenic DEEARN Cc1noc(C)c1CN1CC[C@@H](NC(=O)c2ccc(C#N)cc2)C1 ZINC000098211981 402139356 /nfs/dbraw/zinc/13/93/56/402139356.db2.gz ODUSMFCOBUCDBZ-MRXNPFEDSA-N 0 0 324.384 2.167 50 30 DEEARN O=C(Cc1nc2ccc([N+](=O)[O-])cc2oc1=O)c1ccco1 ZINC000100896419 402142753 /nfs/dbraw/zinc/14/27/53/402142753.db2.gz OEGMDRQRMIGJCS-YFHOEESVSA-N 0 0 300.226 2.286 50 30 DEEARN COc1cc([C@H](C#N)NC(=O)[C@H]2C[C@H]2C)cc(OC)c1OC ZINC000067701380 402168464 /nfs/dbraw/zinc/16/84/64/402168464.db2.gz WIDSDGFNWIJTDF-USWWRNFRSA-N 0 0 304.346 2.049 50 30 DEEARN Cc1nnc(N2CCc3c(nc(C(C)C)n3C)C2)c(C#N)c1C ZINC000069534926 402229832 /nfs/dbraw/zinc/22/98/32/402229832.db2.gz CCUOBMAEAQQDHL-UHFFFAOYSA-N 0 0 310.405 2.385 50 30 DEEARN N#CCCN(CCO)Cc1cc(Br)ccc1F ZINC000069704462 402239707 /nfs/dbraw/zinc/23/97/07/402239707.db2.gz MBAQWCRLXZPKBJ-UHFFFAOYSA-N 0 0 301.159 2.296 50 30 DEEARN CC1(C)NC(=O)N(CCCSc2ccc(C#N)cc2)C1=O ZINC000069813683 402245132 /nfs/dbraw/zinc/24/51/32/402245132.db2.gz BMWDNOIXLIQZQB-UHFFFAOYSA-N 0 0 303.387 2.371 50 30 DEEARN N#Cc1c(N)n[nH]c1CCCNc1ccnc(-c2ccccc2)n1 ZINC000069816763 402246080 /nfs/dbraw/zinc/24/60/80/402246080.db2.gz ZVQQPCIUQRQCEY-UHFFFAOYSA-N 0 0 319.372 2.365 50 30 DEEARN COc1c2c(cc3c1[C@@H](CC(=O)C=C(C)O)N(C)CC3)OCO2 ZINC000003984249 286188461 /nfs/dbraw/zinc/18/84/61/286188461.db2.gz OYQPPLXHBJXIDH-MVXISAMASA-N 0 0 319.357 2.374 50 30 biogenic DEEARN N#Cc1ccc(Oc2cccc(C(=O)Nc3nc(O)c[nH]3)c2)cc1 ZINC000069901130 402250568 /nfs/dbraw/zinc/25/05/68/402250568.db2.gz RWHARNQVKRXXCF-UHFFFAOYSA-N 0 0 320.308 2.141 50 30 DEEARN N#Cc1ccc(N[C@H]2CCCN(Cc3noc(C4CC4)n3)C2)nc1 ZINC000070020783 402255570 /nfs/dbraw/zinc/25/55/70/402255570.db2.gz ZOCSUHRDWYPBAT-AWEZNQCLSA-N 0 0 324.388 2.290 50 30 DEEARN CCOC(=O)C1C(C)=Nc2c(C#N)cnn2[C@@H]1c1cccc(O)c1 ZINC000071405477 402273727 /nfs/dbraw/zinc/27/37/27/402273727.db2.gz LPBSTBYIFPXARP-OAHLLOKOSA-N 0 0 324.340 2.312 50 30 DEEARN C=C(C)Cn1nc(C)c(CCC(=O)N[C@H](CO)C(C)C)c1C ZINC000218409115 402295952 /nfs/dbraw/zinc/29/59/52/402295952.db2.gz PENMQGGPGUZEQX-MRXNPFEDSA-N 0 0 307.438 2.142 50 30 DEEARN CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccccn1)O2 ZINC000229798756 402344426 /nfs/dbraw/zinc/34/44/26/402344426.db2.gz IPNKUMLEOVIXCR-XYZKALLWSA-N 0 0 321.340 2.446 50 30 DEEARN COC(=O)c1cccc(-c2noc(-c3cc(C#N)cn3C)n2)c1 ZINC000177323476 402391737 /nfs/dbraw/zinc/39/17/37/402391737.db2.gz GAKFEDBXAWUXRT-UHFFFAOYSA-N 0 0 308.297 2.400 50 30 DEEARN CCOC(=O)CN(C)Cc1ccc(C#N)cc1Br ZINC000181042502 402633858 /nfs/dbraw/zinc/63/38/58/402633858.db2.gz GGUAJYJUOVBONS-UHFFFAOYSA-N 0 0 311.179 2.316 50 30 DEEARN C=CC[C@@H](CC)NC(=O)N[C@H]1CCCN(c2ccnn2C)C1 ZINC000252488201 402655615 /nfs/dbraw/zinc/65/56/15/402655615.db2.gz INHYOHAQXPPFLB-KGLIPLIRSA-N 0 0 305.426 2.043 50 30 DEEARN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H](OCC)C12CCOCC2 ZINC000253421230 402665399 /nfs/dbraw/zinc/66/53/99/402665399.db2.gz SGSKOTSNVUTBNR-LVQVYYBASA-N 0 0 323.433 2.058 50 30 DEEARN CCOC(=O)c1cnn(Cc2ncc(C)c(OC)c2C)c1C#N ZINC000253425474 402666020 /nfs/dbraw/zinc/66/60/20/402666020.db2.gz CTRMAAZSUCBABW-UHFFFAOYSA-N 0 0 314.345 2.000 50 30 DEEARN Cc1ccc([C@@]2(C)CC(=O)N(C[C@H](C#N)CCC#N)C2=O)cc1 ZINC000270448967 403192791 /nfs/dbraw/zinc/19/27/91/403192791.db2.gz UDUYAVYBEDUFOI-KBXCAEBGSA-N 0 0 309.369 2.455 50 30 DEEARN CN(C)c1cc(NC(=O)N2CCC[C@H]2c2cccnc2)ncn1 ZINC000329792273 404452279 /nfs/dbraw/zinc/45/22/79/404452279.db2.gz VBDAVPNKBLRZBM-ZDUSSCGKSA-N 0 0 312.377 2.320 50 30 DEEARN C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1CCCn1cccc1 ZINC000426495547 405363697 /nfs/dbraw/zinc/36/36/97/405363697.db2.gz ATGBYBCMTOEQNP-MRXNPFEDSA-N 0 0 322.412 2.487 50 30 DEEARN C[C@@H]1CCN(C(=O)Cn2cnc(C#N)n2)c2ccccc2S1 ZINC000012788530 287524796 /nfs/dbraw/zinc/52/47/96/287524796.db2.gz UXSOYBCLZQBNPT-LLVKDONJSA-N 0 0 313.386 2.067 50 30 DEEARN CNC(=O)c1ccc(C=CC(=O)[C@H](C#N)c2ccccn2)cc1 ZINC000049458207 424836740 /nfs/dbraw/zinc/83/67/40/424836740.db2.gz NQNYDJPDAZSDFP-YYRKOSNBSA-N 0 0 305.337 2.331 50 30 DEEARN COc1cccc(NC(=O)[C@@H](C#N)C(=O)c2cc(C3CC3)[nH]n2)c1 ZINC000103503684 424848454 /nfs/dbraw/zinc/84/84/54/424848454.db2.gz DBJYLUYVAGGQTA-ZDUSSCGKSA-N 0 0 324.340 2.257 50 30 DEEARN N#C[C@@H](C(=O)COC1CCCC1)C(=O)Nc1ccc(F)cc1 ZINC000103501897 424848490 /nfs/dbraw/zinc/84/84/90/424848490.db2.gz IHSDJIKYKGKFLA-AWEZNQCLSA-N 0 0 304.321 2.432 50 30 DEEARN N#Cc1cc2c(nc1NC(=O)c1cc3n(n1)CCC3)CCCC2 ZINC000333900450 269002676 /nfs/dbraw/zinc/00/26/76/269002676.db2.gz SPLFOOLAYLHLTH-UHFFFAOYSA-N 0 0 307.357 2.227 50 30 DEEARN C[C@@H]1C2C(=O)C[C@@H](c3cccs3)CC2=Nc2nc(N)nn21 ZINC000018197847 274281893 /nfs/dbraw/zinc/28/18/93/274281893.db2.gz HBNCTPAQPJPAGQ-SFYZADRCSA-N 0 0 301.375 2.309 50 30 DEEARN Cc1cc(=O)[nH]c(NN=Cc2ccc(Br)s2)n1 ZINC000008690901 278623435 /nfs/dbraw/zinc/62/34/35/278623435.db2.gz FEGSLDKUUMSUKO-LFYBBSHMSA-N 0 0 313.180 2.348 50 30 DEEARN C[C@@H]1CN(C2=C(Cl)C(=O)c3ccccc3C2=O)N[C@H](C)O1 ZINC000004760457 278725904 /nfs/dbraw/zinc/72/59/04/278725904.db2.gz XBKAWMMMRUDUDV-BDAKNGLRSA-N 0 0 306.749 2.087 50 30 DEEARN Cc1ccc2[nH]c3c([nH]c(=O)n(N=Cc4ccccc4)c3=O)c2c1 ZINC000000325918 281026602 /nfs/dbraw/zinc/02/66/02/281026602.db2.gz CUAUBJZNRREZCR-VXLYETTFSA-N 0 0 318.336 2.362 50 30 DEEARN CC[C@]1(C)COCCN1S(=O)(=O)c1cc(C#N)ccc1C ZINC000408084712 288456714 /nfs/dbraw/zinc/45/67/14/288456714.db2.gz SOVFWNBWYGUYTO-OAHLLOKOSA-N 0 0 308.403 2.056 50 30 DEEARN C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(CC#N)c2)C1 ZINC000051535254 331757009 /nfs/dbraw/zinc/75/70/09/331757009.db2.gz YGPKANAPGMUXNL-ZIAGYGMSSA-N 0 0 314.385 2.414 50 30 DEEARN N#Cc1ccc(Br)c(Cn2cc([N+](=O)[O-])cn2)c1 ZINC000191689926 337383557 /nfs/dbraw/zinc/38/35/57/337383557.db2.gz WTYXQXDVAXDRLJ-UHFFFAOYSA-N 0 0 307.107 2.474 50 30 DEEARN C=CCNC(=O)CCCc1nc(-c2cccc(OC)c2)no1 ZINC000004433209 518883951 /nfs/dbraw/zinc/88/39/51/518883951.db2.gz VBRLEPVAVCMSJO-UHFFFAOYSA-N 0 0 301.346 2.370 50 30 DEEARN CC/N=C1/SC(CC(=O)NCc2ccccc2)C(=O)N1CC ZINC000013151394 520206459 /nfs/dbraw/zinc/20/64/59/520206459.db2.gz JBGGPDZJFJSANA-CMTMBAJVSA-N 0 0 319.430 2.033 50 30 DEEARN CCN(CC(=O)N[C@@](C)(C#N)C1CC1)Cc1cccc(F)c1 ZINC000011434860 520345394 /nfs/dbraw/zinc/34/53/94/520345394.db2.gz KHLPAKPRXJBJCF-KRWDZBQOSA-N 0 0 303.381 2.456 50 30 DEEARN COCc1cccc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)c1 ZINC000058265366 523033733 /nfs/dbraw/zinc/03/37/33/523033733.db2.gz FMIRHWRCQGVKGU-AWEZNQCLSA-N 0 0 309.325 2.189 50 30 DEEARN COc1ccc(CCC(=O)N(CC#N)C2CC2)c(OC)c1OC ZINC000058392255 523916763 /nfs/dbraw/zinc/91/67/63/523916763.db2.gz FJGJKWXOIFXJMS-UHFFFAOYSA-N 0 0 318.373 2.160 50 30 DEEARN COc1ccccc1C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000004946739 524361020 /nfs/dbraw/zinc/36/10/20/524361020.db2.gz YJEKTCYCESXZFJ-UHFFFAOYSA-N 0 0 315.285 2.081 50 30 DEEARN N#Cc1cccc(C2(NC(=O)[C@H]3CCc4nc[nH]c4C3)CC2)c1 ZINC000408522680 534803593 /nfs/dbraw/zinc/80/35/93/534803593.db2.gz LLNUJOIMKFVXNS-ZDUSSCGKSA-N 0 0 306.369 2.192 50 30 DEEARN Cc1cccc(OCCC(=O)N[C@@H](C#N)[C@H]2CCOC2)c1C ZINC000058312913 524729021 /nfs/dbraw/zinc/72/90/21/524729021.db2.gz CGLIUMJJKXLIBA-GJZGRUSLSA-N 0 0 302.374 2.117 50 30 DEEARN CS(=O)(=O)N=C(NCc1ccc(F)cc1)Nc1ccccc1 ZINC000033116437 525094930 /nfs/dbraw/zinc/09/49/30/525094930.db2.gz YTFOEKSPUXMIEY-UHFFFAOYSA-N 0 0 321.377 2.343 50 30 DEEARN C[C@@H](OC[C@H]1CCCCO1)C(=O)NCC#Cc1ccccc1 ZINC000058341133 525907458 /nfs/dbraw/zinc/90/74/58/525907458.db2.gz ILMFGWRPQYTVGD-NVXWUHKLSA-N 0 0 301.386 2.129 50 30 DEEARN N#CCCN(Cc1ccccn1)C(=O)COc1ccccc1C#N ZINC000069776277 526456836 /nfs/dbraw/zinc/45/68/36/526456836.db2.gz PZAALRCYJDCAID-UHFFFAOYSA-N 0 0 320.352 2.275 50 30 DEEARN CC(C)(C)OC(=O)NC[C@H]1CC[C@H](COS(C)(=O)=O)CC1 ZINC000255188033 526475923 /nfs/dbraw/zinc/47/59/23/526475923.db2.gz IKPPNESAKYIQJR-HAQNSBGRSA-N 0 0 321.439 2.294 50 30 DEEARN N#CCc1cccc(C(=O)NCCNC(=O)CC2CCCC2)c1 ZINC000069656439 526485596 /nfs/dbraw/zinc/48/55/96/526485596.db2.gz ZMLCTPRGLYPTCW-UHFFFAOYSA-N 0 0 313.401 2.179 50 30 DEEARN CC(C)c1ccc(C#N)c(N2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1 ZINC000299761128 528056831 /nfs/dbraw/zinc/05/68/31/528056831.db2.gz RWPKIYCEDJIODE-HOTGVXAUSA-N 0 0 324.388 2.018 50 30 DEEARN N#Cc1ccnc(O[C@H]2CCN(C(=O)c3ccccc3F)C2)c1 ZINC000238821885 643301542 /nfs/dbraw/zinc/30/15/42/643301542.db2.gz CVMAYXLDWHKJKO-ZDUSSCGKSA-N 0 0 311.316 2.386 50 30 DEEARN O=[N+]([O-])c1cccc(C=NNc2ccc(-n3ccnc3)nn2)c1 ZINC000254766455 685198050 /nfs/dbraw/zinc/19/80/50/685198050.db2.gz UPZLNZVGXQTOGW-UHFFFAOYSA-N 0 0 309.289 2.017 50 30 DEEARN C#CCN(C(=O)c1cc(F)c(F)c(F)c1F)C1CSC1 ZINC000585126604 790320832 /nfs/dbraw/zinc/32/08/32/790320832.db2.gz CVUCCGGVVFRFQF-UHFFFAOYSA-N 0 0 303.280 2.434 50 30 DEEARN N#Cc1c2ccccc2[nH]c1NS(=O)(=O)CCOCC1CC1 ZINC000585129682 790325703 /nfs/dbraw/zinc/32/57/03/790325703.db2.gz RRFHZXKLEFCEHC-UHFFFAOYSA-N 0 0 319.386 2.208 50 30 DEEARN Cn1cc([C@H]2C[C@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1 ZINC000078986146 185140680 /nfs/dbraw/zinc/14/06/80/185140680.db2.gz JCPRBMHGKMZSKE-HZPDHXFCSA-N 0 0 311.341 2.017 50 30 DEEARN CC(C)N(Cc1ccc(C#N)cc1)C(=O)COC[C@H]1CCCO1 ZINC000079092058 185156762 /nfs/dbraw/zinc/15/67/62/185156762.db2.gz MRJHZLDSPPWTHN-QGZVFWFLSA-N 0 0 316.401 2.491 50 30 DEEARN CN(C(=O)OC(C)(C)C)c1nn(C)c(C#N)c1Br ZINC000306145248 231092558 /nfs/dbraw/zinc/09/25/58/231092558.db2.gz XOMFUEQYTJWJJV-UHFFFAOYSA-N 0 0 315.171 2.426 50 30 DEEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O ZINC000006743658 190623836 /nfs/dbraw/zinc/62/38/36/190623836.db2.gz MNKAIWUDVDCMLT-LLVKDONJSA-N 0 0 319.320 2.181 50 30 DEEARN N#C[C@H](NC(=O)c1csc(-c2ccoc2)n1)[C@H]1CCOC1 ZINC000095394068 185352199 /nfs/dbraw/zinc/35/21/99/185352199.db2.gz OCVUOZHKYIPWAO-ONGXEEELSA-N 0 0 303.343 2.062 50 30 DEEARN COCCOCC(=O)N[C@@H](C#N)c1cc(Cl)cc(Cl)c1 ZINC000095396516 185353008 /nfs/dbraw/zinc/35/30/08/185353008.db2.gz PWEUQJLWKZCEEY-LBPRGKRZSA-N 0 0 317.172 2.337 50 30 DEEARN CCO[C@@H]1C[C@@H](O)C12CCN(c1cccc(F)c1C#N)CC2 ZINC000095400821 185354299 /nfs/dbraw/zinc/35/42/99/185354299.db2.gz WYHMIXIVBQEFCJ-HZPDHXFCSA-N 0 0 304.365 2.454 50 30 DEEARN CCc1nnc(N2CC[C@H](Cc3cnn(C)c3)C2)c(C#N)c1CC ZINC000095412122 185357705 /nfs/dbraw/zinc/35/77/05/185357705.db2.gz KVGAHAIAWFACEK-CYBMUJFWSA-N 0 0 324.432 2.276 50 30 DEEARN CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)c1cc(C#N)cs1)CC2 ZINC000095409452 185357099 /nfs/dbraw/zinc/35/70/99/185357099.db2.gz JQYATIPXLHTWNN-ZIAGYGMSSA-N 0 0 320.414 2.012 50 30 DEEARN CNc1ncc(C(=O)N(C)CCOc2cccc(C#N)c2)s1 ZINC000095449587 185368608 /nfs/dbraw/zinc/36/86/08/185368608.db2.gz NAPLGQIKXMCLFH-UHFFFAOYSA-N 0 0 316.386 2.207 50 30 DEEARN Cc1c(N[C@@H](C)c2nnc3n2CCC3)cc(C#N)cc1[N+](=O)[O-] ZINC000095465990 185371836 /nfs/dbraw/zinc/37/18/36/185371836.db2.gz WGMWCHCKCKFABK-JTQLQIEISA-N 0 0 312.333 2.486 50 30 DEEARN Cc1nnc(SCC(=O)N(C)Cc2ccco2)c(C#N)c1C ZINC000097080588 185406544 /nfs/dbraw/zinc/40/65/44/185406544.db2.gz HHPZKOHETDOPBB-UHFFFAOYSA-N 0 0 316.386 2.309 50 30 DEEARN Cc1nnc(N2CCc3c(nc(C4CC4)n3C)C2)c(C#N)c1C ZINC000084057866 539392379 /nfs/dbraw/zinc/39/23/79/539392379.db2.gz YZMQGRKIHHGRTO-UHFFFAOYSA-N 0 0 308.389 2.139 50 30 DEEARN Cc1ccccc1C(=O)N[C@@H](C(=O)N(C)C[C@H](C)C#N)C(C)C ZINC000058018887 190690918 /nfs/dbraw/zinc/69/09/18/190690918.db2.gz SPXZNEFNUCPRDD-CZUORRHYSA-N 0 0 315.417 2.368 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1Cn1cccn1 ZINC000070005364 190847865 /nfs/dbraw/zinc/84/78/65/190847865.db2.gz VANNRXRERBGZOL-GOEBONIOSA-N 0 0 324.384 2.213 50 30 DEEARN N#Cc1ccc(C(=O)NCCOc2ccccc2Cl)cn1 ZINC000071682043 191006427 /nfs/dbraw/zinc/00/64/27/191006427.db2.gz WACRAVKMZUJXKC-UHFFFAOYSA-N 0 0 301.733 2.415 50 30 DEEARN CCNc1ncc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)cn1 ZINC000071764435 191027302 /nfs/dbraw/zinc/02/73/02/191027302.db2.gz LWXHCVKXLGZWKS-UHFFFAOYSA-N 0 0 305.345 2.419 50 30 DEEARN C=CCn1nc(C)c(CCC(=O)Nc2ccn(CC)n2)c1C ZINC000072242955 191085724 /nfs/dbraw/zinc/08/57/24/191085724.db2.gz SJYZMYWCGUDRPN-UHFFFAOYSA-N 0 0 301.394 2.474 50 30 DEEARN COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1OC ZINC000000160714 180711937 /nfs/dbraw/zinc/71/19/37/180711937.db2.gz NAUWYGOIVGQMRW-VCHYOVAHSA-N 0 0 310.309 2.334 50 30 DEEARN N#Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1 ZINC000003246812 180995535 /nfs/dbraw/zinc/99/55/35/180995535.db2.gz OAZRMUSIDGTQHQ-UHFFFAOYSA-N 0 0 300.339 2.093 50 30 DEEARN CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(C#N)cc1 ZINC000003430369 181018744 /nfs/dbraw/zinc/01/87/44/181018744.db2.gz OBPYBJTZUYVLFW-UHFFFAOYSA-N 0 0 300.339 2.214 50 30 DEEARN COc1ccc(-c2n[nH]c(N)c2N=Nc2ccccc2OC)cc1 ZINC000003767627 181045529 /nfs/dbraw/zinc/04/55/29/181045529.db2.gz JKDUSGSBCITOOW-UHFFFAOYSA-N 0 0 323.356 2.456 50 30 DEEARN COc1cccc([C@@H](O)CNC(=O)c2cccc(CC#N)c2)c1 ZINC000075610515 355097142 /nfs/dbraw/zinc/09/71/42/355097142.db2.gz PNSMPWYKQBTQHI-KRWDZBQOSA-N 0 0 310.353 2.225 50 30 DEEARN Cc1ccc(N2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2=O)cc1 ZINC000075520739 191484863 /nfs/dbraw/zinc/48/48/63/191484863.db2.gz CWCJDPHZFDLAHH-KRWDZBQOSA-N 0 0 319.364 2.402 50 30 DEEARN N#Cc1ccccc1C=CC(=O)Nc1nc(-c2ccccc2)n[nH]1 ZINC000096930948 355701114 /nfs/dbraw/zinc/70/11/14/355701114.db2.gz PHOXBPURVNFIKF-KHPPLWFESA-N 0 0 315.336 2.417 50 30 DEEARN C=CCN(C(=O)c1cnn(C)c1N)c1nc2c(s1)CCCC2 ZINC000097376392 355704726 /nfs/dbraw/zinc/70/47/26/355704726.db2.gz BIYBICGCMNCHHI-UHFFFAOYSA-N 0 0 317.418 2.170 50 30 DEEARN C[C@@H](C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1)n1cccc1 ZINC000097379018 355705185 /nfs/dbraw/zinc/70/51/85/355705185.db2.gz NWYVMWRMFGYLEU-WMZOPIPTSA-N 0 0 322.412 2.458 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)Nc1cccc(-c2ncn(C)n2)c1 ZINC000161649405 355969776 /nfs/dbraw/zinc/96/97/76/355969776.db2.gz GZTQLQAXEGMHMC-LBPRGKRZSA-N 0 0 312.377 2.496 50 30 DEEARN CCCCn1c2ccccc2nc(CCC(=O)OCC#N)c1=O ZINC000005335230 181231028 /nfs/dbraw/zinc/23/10/28/181231028.db2.gz SJURIABMBQTVSU-UHFFFAOYSA-N 0 0 313.357 2.196 50 30 DEEARN CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=Nn1cnnc1 ZINC000252428308 356333523 /nfs/dbraw/zinc/33/35/23/356333523.db2.gz XMVJLACMAQTAHB-NFFPZGGSSA-N 0 0 317.349 2.173 50 30 DEEARN C[C@@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccccc1C#N ZINC000005755453 181281074 /nfs/dbraw/zinc/28/10/74/181281074.db2.gz VEJKVVDHKNHEGK-LLVKDONJSA-N 0 0 310.309 2.448 50 30 DEEARN CC(C)(C)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000005813228 181285868 /nfs/dbraw/zinc/28/58/68/181285868.db2.gz AZNVBRPFACHVQK-UHFFFAOYSA-N 0 0 302.330 2.311 50 30 DEEARN C/C(=C\c1ccc(F)cc1)C(=O)N1CCN(C2CC2)[C@H](C#N)C1 ZINC000585139869 357338176 /nfs/dbraw/zinc/33/81/76/357338176.db2.gz LNWJAZPEAPXMHS-JIIJFUIFSA-N 0 0 313.376 2.428 50 30 DEEARN CS(=O)(=O)Oc1ccc2c(c1)O/C(=C/c1cccnc1)C2=O ZINC000005896741 181293704 /nfs/dbraw/zinc/29/37/04/181293704.db2.gz DISKNMZYPHNWTQ-VGOFMYFVSA-N 0 0 317.322 2.036 50 30 DEEARN CC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cccc(C#N)c1 ZINC000005937135 181298087 /nfs/dbraw/zinc/29/80/87/181298087.db2.gz LCFSHLIHJVQBCP-GOSISDBHSA-N 0 0 322.364 2.254 50 30 DEEARN NC(=S)N/N=C1\C(=O)Nc2cc3oc4ccccc4c3cc21 ZINC000005777065 283396886 /nfs/dbraw/zinc/39/68/86/283396886.db2.gz YWDQOHZHQTVSEL-UHFFFAOYSA-N 0 0 310.338 2.075 50 30 DEEARN C[C@H](NC(=O)N(C)C[C@H]1CCC[C@H]1O)c1cccc(C#N)c1 ZINC000242191397 202471317 /nfs/dbraw/zinc/47/13/17/202471317.db2.gz XFFANPDHBCAZFH-APHBMKBZSA-N 0 0 301.390 2.422 50 30 DEEARN COc1cc(C(C)=O)ccc1OCC(=O)N[C@@](C)(C#N)C(C)C ZINC000007200858 181445467 /nfs/dbraw/zinc/44/54/67/181445467.db2.gz OBKXYHJANQEEIJ-KRWDZBQOSA-N 0 0 318.373 2.331 50 30 DEEARN CCOc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 ZINC000007384827 181459518 /nfs/dbraw/zinc/45/95/18/181459518.db2.gz LPSXDIWQTBSKGC-UHFFFAOYSA-N 0 0 311.341 2.013 50 30 DEEARN N#Cc1ccc(S(=O)(=O)NCCC(F)(F)F)c(Cl)c1 ZINC000097235903 193696093 /nfs/dbraw/zinc/69/60/93/193696093.db2.gz XBYPTPXDGHJZAU-UHFFFAOYSA-N 0 0 312.700 2.442 50 30 DEEARN N#CCc1ccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1 ZINC000015030455 181984835 /nfs/dbraw/zinc/98/48/35/181984835.db2.gz CHQKKNUSYIRHII-UHFFFAOYSA-N 0 0 307.309 2.336 50 30 DEEARN N#Cc1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016093711 182033434 /nfs/dbraw/zinc/03/34/34/182033434.db2.gz KCOMDQBOCDYFKD-UHFFFAOYSA-N 0 0 304.283 2.234 50 30 DEEARN COc1ccc(Cl)cc1C(=O)ONC(=N)c1ccncc1 ZINC000018173076 182095804 /nfs/dbraw/zinc/09/58/04/182095804.db2.gz XNTAWHIEPRXIAW-UHFFFAOYSA-N 0 0 305.721 2.221 50 30 DEEARN C=CCN1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000020160964 182193960 /nfs/dbraw/zinc/19/39/60/182193960.db2.gz SJRKCBMYHRMIGJ-UHFFFAOYSA-N 0 0 309.207 2.393 50 30 DEEARN COCc1nn2c(nnc(C#N)c2N)c1-c1ccc(Cl)cc1 ZINC000020636150 182239905 /nfs/dbraw/zinc/23/99/05/182239905.db2.gz NBKVDPWGVIWLAF-UHFFFAOYSA-N 0 0 314.736 2.045 50 30 DEEARN CCOC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000021687860 182283453 /nfs/dbraw/zinc/28/34/53/182283453.db2.gz QZPOVYLKRIBLFL-KRWDZBQOSA-N 0 0 318.373 2.297 50 30 DEEARN O=C1c2ccccc2C/C1=C/c1cnc(N2CCOCC2)nc1 ZINC000098008830 193773481 /nfs/dbraw/zinc/77/34/81/193773481.db2.gz JPFMGYCUUQKHDN-DHDCSXOGSA-N 0 0 307.353 2.136 50 30 DEEARN N#Cc1cccc(CNC(=O)NCc2ccc3c(c2)OCCO3)c1 ZINC000042310926 183253640 /nfs/dbraw/zinc/25/36/40/183253640.db2.gz XHORNKQRTKHTNA-UHFFFAOYSA-N 0 0 323.352 2.329 50 30 DEEARN Cc1nn(C)c2ncc(NC(=O)COc3ccc(C#N)cc3)cc12 ZINC000048263043 183634763 /nfs/dbraw/zinc/63/47/63/183634763.db2.gz OLFXPMPXICPIFK-UHFFFAOYSA-N 0 0 321.340 2.166 50 30 DEEARN Cc1nnc(NCCNc2cccc(F)c2C#N)c(C#N)c1C ZINC000048367546 183652394 /nfs/dbraw/zinc/65/23/94/183652394.db2.gz FZDBWSPRZCFTPA-UHFFFAOYSA-N 0 0 310.336 2.500 50 30 DEEARN C[C@@H](C1CC1)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 ZINC000058249782 184094870 /nfs/dbraw/zinc/09/48/70/184094870.db2.gz ZLAMTDKTODFBFY-NSHDSACASA-N 0 0 309.373 2.197 50 30 DEEARN C#CCNC(=O)Nc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1 ZINC000058292516 184101428 /nfs/dbraw/zinc/10/14/28/184101428.db2.gz MDEVORHRBUGHFI-TXEJJXNPSA-N 0 0 305.353 2.194 50 30 DEEARN N#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000060336149 184146220 /nfs/dbraw/zinc/14/62/20/184146220.db2.gz WPVMRIJTIGQEAT-CHWSQXEVSA-N 0 0 318.174 2.428 50 30 DEEARN COCCC(=O)N1CCCn2cc(-c3cccc(C#N)c3)nc21 ZINC000065259572 184319042 /nfs/dbraw/zinc/31/90/42/184319042.db2.gz WQRKAELPJFVHMB-UHFFFAOYSA-N 0 0 310.357 2.195 50 30 DEEARN Cc1nc(CC(=O)N2CCc3c(cnc(C)c3C#N)C2)cs1 ZINC000065464268 184349607 /nfs/dbraw/zinc/34/96/07/184349607.db2.gz FOJJFEPWIJSDCR-UHFFFAOYSA-N 0 0 312.398 2.154 50 30 DEEARN CCn1cnnc1C1CCN(C(=O)C2(C#N)CCCCC2)CC1 ZINC000065594085 184370794 /nfs/dbraw/zinc/37/07/94/184370794.db2.gz IZHRRJHSWXEKQU-UHFFFAOYSA-N 0 0 315.421 2.478 50 30 DEEARN Cc1cc(C)c(CNC(=O)N(C)Cc2cccc(C#N)c2)c(=O)[nH]1 ZINC000065514291 184358006 /nfs/dbraw/zinc/35/80/06/184358006.db2.gz NFHVQKACCYIBLL-UHFFFAOYSA-N 0 0 324.384 2.205 50 30 DEEARN C=CCN(C(=O)COCCOC)c1nc2c(s1)CCCC2 ZINC000065622685 184374694 /nfs/dbraw/zinc/37/46/94/184374694.db2.gz PITZZVXTPWMKQS-UHFFFAOYSA-N 0 0 310.419 2.204 50 30 DEEARN N#CCN(CC#N)C(=O)CCc1ccccc1OC(F)(F)F ZINC000066645077 184420781 /nfs/dbraw/zinc/42/07/81/184420781.db2.gz LVIOVTCXRPKCMM-UHFFFAOYSA-N 0 0 311.263 2.394 50 30 DEEARN C=CCN1C(=O)C(=O)N(Cc2csc3ccccc23)C1=O ZINC000069436055 184514622 /nfs/dbraw/zinc/51/46/22/184514622.db2.gz UMUHAYGCDQYKRC-UHFFFAOYSA-N 0 0 300.339 2.378 50 30 DEEARN C=CCNC(=O)Cc1csc(NC(=O)c2cccs2)n1 ZINC000009592767 256524561 /nfs/dbraw/zinc/52/45/61/256524561.db2.gz DNAIDKAWOUROBY-UHFFFAOYSA-N 0 0 307.400 2.302 50 30 DEEARN C=CCn1c(SCc2cccc(NC(C)=O)c2)n[nH]c1=O ZINC000096469707 256557048 /nfs/dbraw/zinc/55/70/48/256557048.db2.gz GSZFBOJMMCAVBB-UHFFFAOYSA-N 0 0 304.375 2.008 50 30 DEEARN C=CCNC(=O)c1coc(COc2ccc(C)cc2OC)n1 ZINC000011935019 257263219 /nfs/dbraw/zinc/26/32/19/257263219.db2.gz UHFIBAPCQLBCBD-UHFFFAOYSA-N 0 0 302.330 2.486 50 30 DEEARN C=CCNC(=O)Nc1nnc(Cc2cccc(OC)c2)s1 ZINC000071884021 184887165 /nfs/dbraw/zinc/88/71/65/184887165.db2.gz JBHXXLKYYJHICE-UHFFFAOYSA-N 0 0 304.375 2.445 50 30 DEEARN O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/n2cnnc2)c1 ZINC000004182166 134458467 /nfs/dbraw/zinc/45/84/67/134458467.db2.gz UQVUEQYLQYLDFJ-RQZCQDPDSA-N 0 0 300.322 2.059 50 30 DEEARN N#Cc1cccnc1NCCN1CCN(c2ccccc2)CC1 ZINC000029585398 134674506 /nfs/dbraw/zinc/67/45/06/134674506.db2.gz CSVXXPGLJHDWSE-UHFFFAOYSA-N 0 0 307.401 2.187 50 30 DEEARN Cc1ccc(/C=C/C(=O)N2CCN(c3cc(C#N)ccn3)CC2)o1 ZINC000031078469 134677468 /nfs/dbraw/zinc/67/74/68/134677468.db2.gz GWSSPPKHKJTTNA-SNAWJCMRSA-N 0 0 322.368 2.217 50 30 DEEARN COc1ccc(S(=O)(=O)c2ccc(OC[C@@H]3CO3)cc2)cc1 ZINC000003167866 401722015 /nfs/dbraw/zinc/72/20/15/401722015.db2.gz SBSRCSIBMKDION-CQSZACIVSA-N 0 0 320.366 2.306 50 30 DEEARN CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCO)C(C)=C1 ZINC000003252540 401723504 /nfs/dbraw/zinc/72/35/04/401723504.db2.gz PQQFDUFBMANPCM-UHFFFAOYSA-N 0 0 310.444 2.236 50 30 DEEARN NC(=S)N/N=C/c1ccc(OC(=O)c2cccs2)cc1 ZINC000004230018 401726124 /nfs/dbraw/zinc/72/61/24/401726124.db2.gz QVCFZWBYNYEVFQ-OVCLIPMQSA-N 0 0 305.384 2.134 50 30 DEEARN Oc1ccc(CN=Nc2nncc(-c3ccccc3)n2)c(O)c1 ZINC000005005961 401728351 /nfs/dbraw/zinc/72/83/51/401728351.db2.gz JJJAMJSAULFZCG-RQZCQDPDSA-N 0 0 307.313 2.396 50 30 DEEARN Cc1cccc(OCC(=O)ONC(=N)Cc2cccs2)c1 ZINC000005092665 401728856 /nfs/dbraw/zinc/72/88/56/401728856.db2.gz JKDABKLJSCYEBB-UHFFFAOYSA-N 0 0 304.371 2.493 50 30 DEEARN O=C1Nc2ccccc2/C1=N/NC(=S)NCc1ccccc1 ZINC000005999223 401730614 /nfs/dbraw/zinc/73/06/14/401730614.db2.gz PMIAQHQGYFOELF-UHFFFAOYSA-N 0 0 310.382 2.007 50 30 DEEARN N#CC1(C(=O)Nc2cc(C(N)=O)c(F)cc2F)CCCCC1 ZINC000071888768 401692851 /nfs/dbraw/zinc/69/28/51/401692851.db2.gz ODYQWTAONUZHRE-UHFFFAOYSA-N 0 0 307.300 2.476 50 30 DEEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2ccc(F)cc2)C1 ZINC000000264449 401693011 /nfs/dbraw/zinc/69/30/11/401693011.db2.gz ZSLFATLHLZIJDG-CQSZACIVSA-N 0 0 313.336 2.470 50 30 DEEARN COc1cc(I)c(CC#N)cc1OC ZINC000000398633 401696665 /nfs/dbraw/zinc/69/66/65/401696665.db2.gz AJKWCXOMVYKAEI-UHFFFAOYSA-N 0 0 303.099 2.374 50 30 DEEARN CC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(O)c(O)c1 ZINC000000465246 401698764 /nfs/dbraw/zinc/69/87/64/401698764.db2.gz AOCGQJYXYBCNEP-QGZVFWFLSA-N 0 0 324.336 2.452 50 30 DEEARN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000000533028 401700727 /nfs/dbraw/zinc/70/07/27/401700727.db2.gz LRVCUKXJBKDYET-FBCYGCLPSA-N 0 0 309.329 2.297 50 30 DEEARN C=CCN1C(=O)N/C(=C/c2cc(Cl)cc(OC)c2O)C1=O ZINC000000564252 401701004 /nfs/dbraw/zinc/70/10/04/401701004.db2.gz OXZKDUNTOBSBOJ-UXBLZVDNSA-N 0 0 308.721 2.133 50 30 DEEARN Cc1nn(-c2ccccc2)nc1C(=O)ONC(=O)c1ccccc1 ZINC000001036358 401704107 /nfs/dbraw/zinc/70/41/07/401704107.db2.gz QIHFVXTYTHTCFS-UHFFFAOYSA-N 0 0 322.324 2.078 50 30 DEEARN C#CCN1C(=O)S/C(=C/c2cc(OC)ccc2OC)C1=O ZINC000001161373 401704649 /nfs/dbraw/zinc/70/46/49/401704649.db2.gz RQCBRSAEZDWJMY-UKTHLTGXSA-N 0 0 303.339 2.373 50 30 DEEARN C=CCCO[C@@H](C)C(=O)NCc1ccccc1N(C)CCOC ZINC000072293380 401707452 /nfs/dbraw/zinc/70/74/52/401707452.db2.gz VOKJDANWZZDOAA-HNNXBMFYSA-N 0 0 320.433 2.367 50 30 DEEARN CCOC(=O)CC(=O)CSc1nc(CC)c(C)cc1C#N ZINC000002350520 401713574 /nfs/dbraw/zinc/71/35/74/401713574.db2.gz RTIUWRUBQAYDPQ-UHFFFAOYSA-N 0 0 306.387 2.439 50 30 DEEARN C=CCN1c2ccccc2/C(=C2/SC(=S)N(C)C2=O)C1=O ZINC000002706886 401717123 /nfs/dbraw/zinc/71/71/23/401717123.db2.gz HDMZEGRURAAPHA-QXMHVHEDSA-N 0 0 316.407 2.420 50 30 DEEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(N)=S)o1 ZINC000002772297 401718204 /nfs/dbraw/zinc/71/82/04/401718204.db2.gz XTUQLPVOEFWYLS-VIZOYTHASA-N 0 0 320.330 2.031 50 30 DEEARN N#Cc1ccc(OCCOn2nnc3ccc(Cl)cc32)cc1 ZINC000014352227 401811414 /nfs/dbraw/zinc/81/14/14/401811414.db2.gz OZKGMKGAAAOICE-UHFFFAOYSA-N 0 0 314.732 2.464 50 30 DEEARN CO/N=C\NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1 ZINC000013394509 401799440 /nfs/dbraw/zinc/79/94/40/401799440.db2.gz JGQXIHCVMHXLRV-UHFFFAOYSA-N 0 0 305.721 2.219 50 30 DEEARN C=C(Cl)CN1C(=O)N[C@](C)(c2ccc(F)c(F)c2)C1=O ZINC000014139228 401807612 /nfs/dbraw/zinc/80/76/12/401807612.db2.gz XAEUNBZCUNCUJP-CYBMUJFWSA-N 0 0 300.692 2.484 50 30 DEEARN Cc1cc(C(=O)ONC(=N)COc2cccc(Cl)c2)no1 ZINC000008556459 401754082 /nfs/dbraw/zinc/75/40/82/401754082.db2.gz WLUDKOSAWDVWNP-UHFFFAOYSA-N 0 0 309.709 2.144 50 30 DEEARN CCOC(=O)COc1nc2c(cc1C#N)CO[C@@](C)(CC)C2 ZINC000009422221 401762123 /nfs/dbraw/zinc/76/21/23/401762123.db2.gz QZCDYFLASRVZOA-INIZCTEOSA-N 0 0 304.346 2.137 50 30 DEEARN Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)n1 ZINC000009368647 401762403 /nfs/dbraw/zinc/76/24/03/401762403.db2.gz YSSWEKUGVOVXBZ-OLZOCXBDSA-N 0 0 319.430 2.346 50 30 DEEARN CC[C@@H]1CCc2sc(C(=O)OCC(=O)NCCC#N)cc2C1 ZINC000009718235 401765600 /nfs/dbraw/zinc/76/56/00/401765600.db2.gz SWCHTPQYUWWGGD-LLVKDONJSA-N 0 0 320.414 2.450 50 30 DEEARN C=CCn1nnc(NC(=O)c2ccc(OCC(C)C)cc2)n1 ZINC000010148909 401768493 /nfs/dbraw/zinc/76/84/93/401768493.db2.gz AYGYQRXZFXQXDG-UHFFFAOYSA-N 0 0 301.350 2.146 50 30 DEEARN CN(C)S(=O)(=O)c1cccc(COc2ccccc2C#N)c1 ZINC000012776815 401791601 /nfs/dbraw/zinc/79/16/01/401791601.db2.gz HPWVWNCEOUUCCS-UHFFFAOYSA-N 0 0 316.382 2.388 50 30 DEEARN Cc1cc(C)c(C#N)c(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)n1 ZINC000012966052 401793831 /nfs/dbraw/zinc/79/38/31/401793831.db2.gz PQBLWZIUTKQTDR-BETUJISGSA-N 0 0 319.430 2.298 50 30 DEEARN O=C(NCCC[NH2+]Cc1ccccc1)/C(=N\[O-])c1ccccc1 ZINC000013119653 401796635 /nfs/dbraw/zinc/79/66/35/401796635.db2.gz PDNYMQLPOPTWSS-FXBPSFAMSA-N 0 0 311.385 2.161 50 30 DEEARN Cc1ccc(C(=O)[C@H](C#N)c2nnnn2-c2ccccc2)cc1 ZINC000016291745 401818661 /nfs/dbraw/zinc/81/86/61/401818661.db2.gz AQROZNLHZCPVIO-HNNXBMFYSA-N 0 0 303.325 2.461 50 30 DEEARN Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2O)c(C)c1 ZINC000017031051 401820031 /nfs/dbraw/zinc/82/00/31/401820031.db2.gz UPBKWCNKRGKOTJ-YBEGLDIGSA-N 0 0 304.371 2.321 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccccc1 ZINC000017357530 401820884 /nfs/dbraw/zinc/82/08/84/401820884.db2.gz OLRIUCNGIUOWGK-UHFFFAOYSA-N 0 0 323.396 2.155 50 30 DEEARN COc1c2c(cc3c1[C@H](C#CCC(C)(C)O)N(C)CC3)OCO2 ZINC000020112780 401823103 /nfs/dbraw/zinc/82/31/03/401823103.db2.gz XVBSRPXJYPYXEU-ZDUSSCGKSA-N 0 0 317.385 2.117 50 30 biogenic DEEARN NC(=NOCC(=O)Nc1cccc(F)c1)c1ccc(F)cc1 ZINC000029464493 401856416 /nfs/dbraw/zinc/85/64/16/401856416.db2.gz YUKUQCMWETWCJR-UHFFFAOYSA-N 0 0 305.284 2.240 50 30 DEEARN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)c1ccc(C#N)cc1 ZINC000078643630 401860058 /nfs/dbraw/zinc/86/00/58/401860058.db2.gz UBQKGXRRQQGBPD-LLVKDONJSA-N 0 0 311.366 2.358 50 30 DEEARN COC(=O)[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2O1 ZINC000014571568 401812170 /nfs/dbraw/zinc/81/21/70/401812170.db2.gz MCVMICPDGRZQPO-MRXNPFEDSA-N 0 0 322.320 2.139 50 30 DEEARN Cc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)s1 ZINC000042622699 401934033 /nfs/dbraw/zinc/93/40/33/401934033.db2.gz RBBYGJVUHRZRTM-UHFFFAOYSA-N 0 0 312.398 2.286 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@@H](C(F)(F)F)C1 ZINC000032832166 401884082 /nfs/dbraw/zinc/88/40/82/401884082.db2.gz NQDIZLFWKUSWTD-DGCLKSJQSA-N 0 0 305.344 2.315 50 30 DEEARN C[C@H](COc1ccccc1)C(=O)NCCNc1ncccc1C#N ZINC000089904079 401972719 /nfs/dbraw/zinc/97/27/19/401972719.db2.gz XJYYDOFCVYSEKF-CQSZACIVSA-N 0 0 324.384 2.196 50 30 DEEARN C=C[C@H](CC(=O)OC[C@@H]1CCCN1C(N)=O)c1ccccc1 ZINC000095443303 402033137 /nfs/dbraw/zinc/03/31/37/402033137.db2.gz ADSUXFPXBPWUKI-HIFRSBDPSA-N 0 0 302.374 2.433 50 30 DEEARN Cc1c(C(=O)N2CCSC[C@H]2C#N)cnn1-c1ccccc1 ZINC000095985599 402042628 /nfs/dbraw/zinc/04/26/28/402042628.db2.gz ZBZOAXJHTTVKEX-CQSZACIVSA-N 0 0 312.398 2.262 50 30 DEEARN N#Cc1ccc(N2CC(n3cc(-c4ccccc4)nn3)C2)nc1 ZINC000095999407 402045136 /nfs/dbraw/zinc/04/51/36/402045136.db2.gz PXLOSJHYHRPPIO-UHFFFAOYSA-N 0 0 302.341 2.273 50 30 DEEARN C[C@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(F)F)cc1 ZINC000096009901 402047089 /nfs/dbraw/zinc/04/70/89/402047089.db2.gz LFMDJLCQMVNDGG-SNVBAGLBSA-N 0 0 318.345 2.253 50 30 DEEARN COc1cc(/C=C\C(=O)c2cn(C)nc2C)cc(OC)c1O ZINC000096309006 402076784 /nfs/dbraw/zinc/07/67/84/402076784.db2.gz CMZYFRBXZYITIE-WAYWQWQTSA-N 0 0 302.330 2.347 50 30 DEEARN N#C[C@@H](NC(=O)c1cccc(-n2cccn2)n1)C1CCCCC1 ZINC000096451393 402090298 /nfs/dbraw/zinc/09/02/98/402090298.db2.gz XOMCJSXUBSUXTE-OAHLLOKOSA-N 0 0 309.373 2.470 50 30 DEEARN CN(CC(=O)Nc1cc(Cl)ccc1O)c1ccc(C#N)cn1 ZINC000096456290 402091411 /nfs/dbraw/zinc/09/14/11/402091411.db2.gz KOHWHNGPNIGHBE-UHFFFAOYSA-N 0 0 316.748 2.387 50 30 DEEARN CN(C)c1cccc(CN(C)CC(=O)NC2(C#N)CCCC2)c1 ZINC000096483834 402093934 /nfs/dbraw/zinc/09/39/34/402093934.db2.gz SKABGIUCZSIIBN-UHFFFAOYSA-N 0 0 314.433 2.137 50 30 DEEARN N#CCC(=O)Nc1cc(Br)ccc1N1CCOCC1 ZINC000097096722 402106596 /nfs/dbraw/zinc/10/65/96/402106596.db2.gz MTRKOZYMYDKHBU-UHFFFAOYSA-N 0 0 324.178 2.138 50 30 DEEARN CC(C)OC(=O)c1ccn(Cc2cc(F)ccc2C#N)c(=O)c1 ZINC000097115316 402109957 /nfs/dbraw/zinc/10/99/57/402109957.db2.gz KVRWDVZGNAFVRZ-UHFFFAOYSA-N 0 0 314.316 2.473 50 30 DEEARN C[C@@H]1CN(c2ccc(C(F)(F)F)cc2C#N)CCS1(=O)=O ZINC000097142329 402110912 /nfs/dbraw/zinc/11/09/12/402110912.db2.gz RTDBIDZKAHDCTD-SECBINFHSA-N 0 0 318.320 2.200 50 30 DEEARN Cc1cc([C@H]2CCCN2c2ncnc3c2cnn3CCC#N)no1 ZINC000097200272 402116252 /nfs/dbraw/zinc/11/62/52/402116252.db2.gz DJFGPJITSGPWEK-CQSZACIVSA-N 0 0 323.360 2.378 50 30 DEEARN C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319556 402141014 /nfs/dbraw/zinc/14/10/14/402141014.db2.gz MSNWHIVXIUIVPC-RFKJHBGOSA-N 0 0 323.389 2.319 50 30 biogenic,in-vitro DEEARN CC[C@@H](COC(C)=O)NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000100479384 402141209 /nfs/dbraw/zinc/14/12/09/402141209.db2.gz DNRGTXKLBSSHAL-JTQLQIEISA-N 0 0 321.760 2.447 50 30 DEEARN C=C(C)COc1cccc(NC(=O)NCCN2CCOCC2)c1 ZINC000067319636 402156146 /nfs/dbraw/zinc/15/61/46/402156146.db2.gz LSBQMBQVPXZHFR-UHFFFAOYSA-N 0 0 319.405 2.095 50 30 DEEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccccc2)cc1 ZINC000104099544 402197706 /nfs/dbraw/zinc/19/77/06/402197706.db2.gz CEBABCSYUXMCPJ-IDTYTIONSA-N 0 0 309.321 2.405 50 30 DEEARN Cc1noc([C@@H](C)N2CCN(Cc3cccc(C#N)c3)CC2)n1 ZINC000069370340 402220473 /nfs/dbraw/zinc/22/04/73/402220473.db2.gz CJNXBJJVKOJNBP-CYBMUJFWSA-N 0 0 311.389 2.129 50 30 DEEARN C#CC[C@H](OC(=O)[C@H]1CCCN(C(=O)OC)C1)c1ccccn1 ZINC000069440872 402223380 /nfs/dbraw/zinc/22/33/80/402223380.db2.gz QJFFNFJDHQKRSD-ZFWWWQNUSA-N 0 0 316.357 2.168 50 30 DEEARN C=C(C)CN(CC)C(=O)c1cc(C2CC2)nc2c1c(=O)[nH]n2C ZINC000069527570 402228696 /nfs/dbraw/zinc/22/86/96/402228696.db2.gz DSBWQTAHMJLDJS-UHFFFAOYSA-N 0 0 314.389 2.177 50 30 DEEARN COC(=O)[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1ccccc1 ZINC000069570858 402231761 /nfs/dbraw/zinc/23/17/61/402231761.db2.gz BKCCYPIDYQBKOA-KRWDZBQOSA-N 0 0 323.352 2.001 50 30 DEEARN CC(C)C[C@@H](C#N)NC(=O)c1csc(-c2cnn(C)c2)n1 ZINC000069700600 402239143 /nfs/dbraw/zinc/23/91/43/402239143.db2.gz GQYRTFFJSKUNOI-NSHDSACASA-N 0 0 303.391 2.212 50 30 DEEARN C[C@@H]1CN(c2cccc(F)c2C#N)CCN1Cc1nccn1C ZINC000069776664 402243859 /nfs/dbraw/zinc/24/38/59/402243859.db2.gz HATQUYVBJGWLOR-CYBMUJFWSA-N 0 0 313.380 2.142 50 30 DEEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000069971564 402253415 /nfs/dbraw/zinc/25/34/15/402253415.db2.gz GMKWVCMDHQTWCQ-DYVFJYSZSA-N 0 0 324.384 2.423 50 30 DEEARN N#Cc1nccnc1O[C@H]1CCN(C(=O)/C=C/c2ccccc2)C1 ZINC000225799277 402323588 /nfs/dbraw/zinc/32/35/88/402323588.db2.gz XCDDATMAARJYGP-LFAOLKIESA-N 0 0 320.352 2.041 50 30 DEEARN Cc1nnc([C@@H](C)N2CC[C@@H](CNc3ncccc3C#N)C2)o1 ZINC000222203089 402306246 /nfs/dbraw/zinc/30/62/46/402306246.db2.gz CAZWXFVPRZAOHT-YPMHNXCESA-N 0 0 312.377 2.140 50 30 DEEARN N#Cc1ccc(NC(=O)N2[C@H](C(N)=O)C[C@H]3CCCC[C@@H]32)cc1 ZINC000229317747 402342115 /nfs/dbraw/zinc/34/21/15/402342115.db2.gz BRGRXDFHVPHJAP-SNPRPXQTSA-N 0 0 312.373 2.209 50 30 DEEARN N#Cc1ccc(CNC(=O)[C@@H]2CCN2Cc2ccccc2)cc1 ZINC000240333526 402442266 /nfs/dbraw/zinc/44/22/66/402442266.db2.gz FDZDEBVZXOQGNO-SFHVURJKSA-N 0 0 305.381 2.449 50 30 DEEARN Cc1ccc(N2CCC(CN3CCCCC3=O)CC2)nc1C#N ZINC000170615792 402507763 /nfs/dbraw/zinc/50/77/63/402507763.db2.gz IOHDULPUYMWFPJ-UHFFFAOYSA-N 0 0 312.417 2.491 50 30 DEEARN C#CCSCCNC(=O)N1CCC[C@@H]1[C@@H]1C[C@H](C)CC[C@H]1O ZINC000252487801 402655445 /nfs/dbraw/zinc/65/54/45/402655445.db2.gz IBSLMIAFBQINDK-QKPAOTATSA-N 0 0 324.490 2.324 50 30 DEEARN N#Cc1cnc(N2CCC(O)(Cc3cccc(F)c3)CC2)cn1 ZINC000253427235 402665745 /nfs/dbraw/zinc/66/57/45/402665745.db2.gz XWVSSZZELVGFSG-UHFFFAOYSA-N 0 0 312.348 2.061 50 30 DEEARN COCCNC(=S)NN=Cc1ccc(Cl)c(Cl)c1 ZINC000254482269 402670620 /nfs/dbraw/zinc/67/06/20/402670620.db2.gz LDCNCTRACTZKII-UHFFFAOYSA-N 0 0 306.218 2.438 50 30 DEEARN C=CC[C@H]1N(C(=O)[C@H](C)CS(C)(=O)=O)CCCC1(C)C ZINC000347416503 403702139 /nfs/dbraw/zinc/70/21/39/403702139.db2.gz CLFGRHJMIFWLMG-CHWSQXEVSA-N 0 0 301.452 2.260 50 30 DEEARN Cc1noc(C)c1C[C@@H](C)NS(=O)(=O)CC(C)(C)CC#N ZINC000295603544 403998645 /nfs/dbraw/zinc/99/86/45/403998645.db2.gz NHLVBSQVNBDNCN-SNVBAGLBSA-N 0 0 313.423 2.082 50 30 DEEARN Cc1csc([C@@H]2CN(C(=O)Nc3ccnnc3C)CCO2)n1 ZINC000328730988 404140928 /nfs/dbraw/zinc/14/09/28/404140928.db2.gz GHVVVFODVILNSX-LBPRGKRZSA-N 0 0 319.390 2.169 50 30 DEEARN CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1ocnc1C ZINC000330341601 404632169 /nfs/dbraw/zinc/63/21/69/404632169.db2.gz ZLRIZYYSWYLZNY-AAEUAGOBSA-N 0 0 304.350 2.424 50 30 DEEARN C[C@H](C(=O)N1CCC[C@H]1[C@H](C#N)c1ccccc1)n1cncn1 ZINC000363280210 226913450 /nfs/dbraw/zinc/91/34/50/226913450.db2.gz KAKPGLIPBSPMPQ-BMFZPTHFSA-N 0 0 309.373 2.137 50 30 DEEARN Cc1noc(C)c1CN(C)CC(=O)NC1(C#N)CCCCCC1 ZINC000046060564 424819324 /nfs/dbraw/zinc/81/93/24/424819324.db2.gz MSHMEJLWCGPGQC-UHFFFAOYSA-N 0 0 318.421 2.456 50 30 DEEARN CC(=[NH+]C1CC1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000101156789 424846604 /nfs/dbraw/zinc/84/66/04/424846604.db2.gz DBDQODOJSLQCKB-CXUHLZMHSA-N 0 0 300.318 2.354 50 30 DEEARN COCCCn1ccc(NC(=O)N[C@H]2CC(C)(C)OC2(C)C)n1 ZINC000330757408 424911517 /nfs/dbraw/zinc/91/15/17/424911517.db2.gz XZCAMERNKZMHHP-LBPRGKRZSA-N 0 0 324.425 2.592 50 30 DEEARN CC(C)CCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=N ZINC000100593673 275566096 /nfs/dbraw/zinc/56/60/96/275566096.db2.gz KOAKRNNPBMZLGX-UHFFFAOYSA-N 0 0 307.357 2.046 50 30 DEEARN COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)c1 ZINC000001429621 277458112 /nfs/dbraw/zinc/45/81/12/277458112.db2.gz JMAWUWRWUJAFIU-CQSZACIVSA-N 0 0 314.385 2.495 50 30 DEEARN C=C(Br)CN1CCNC(=O)C[C@H]1c1ccccc1 ZINC000065591859 277761786 /nfs/dbraw/zinc/76/17/86/277761786.db2.gz NIRNYSQIMDLEEW-ZDUSSCGKSA-N 0 0 309.207 2.458 50 30 DEEARN Cc1c([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C ZINC000020616685 278608102 /nfs/dbraw/zinc/60/81/02/278608102.db2.gz UEPXIWMXZRQHKL-QWRGUYRKSA-N 0 0 310.283 2.457 50 30 DEEARN Cc1nc2n(n1)CCN(c1cccc(Br)c1C#N)C2 ZINC000290806463 279139102 /nfs/dbraw/zinc/13/91/02/279139102.db2.gz QOWSWYNOIORSTL-UHFFFAOYSA-N 0 0 318.178 2.241 50 30 DEEARN C[C@H]1CN(c2ccc(C(F)(F)F)cc2C#N)CCS1(=O)=O ZINC000097142330 279881594 /nfs/dbraw/zinc/88/15/94/279881594.db2.gz RTDBIDZKAHDCTD-VIFPVBQESA-N 0 0 318.320 2.200 50 30 DEEARN N#CC1(NC(=O)c2ccc(Br)s2)CCOCC1 ZINC000071908927 294795788 /nfs/dbraw/zinc/79/57/88/294795788.db2.gz XOSLXUOSXYCQIX-UHFFFAOYSA-N 0 0 315.192 2.313 50 30 DEEARN N#Cc1ncccc1S(=O)(=O)N1CCS[C@@H]2CCCC[C@H]21 ZINC000253428831 303218076 /nfs/dbraw/zinc/21/80/76/303218076.db2.gz BJJPWHMYNLKVAV-CHWSQXEVSA-N 0 0 323.443 2.002 50 30 DEEARN C=CCCO[C@@H](C)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 ZINC000069328389 331887661 /nfs/dbraw/zinc/88/76/61/331887661.db2.gz SHLUSHPGOPUIIK-KGLIPLIRSA-N 0 0 314.389 2.426 50 30 DEEARN Cc1cc(C)n(C[C@@H]2CN(c3snc(C)c3C#N)CCO2)n1 ZINC000328810719 534115343 /nfs/dbraw/zinc/11/53/43/534115343.db2.gz MPDMIOHHEOBAJM-ZDUSSCGKSA-N 0 0 317.418 2.042 50 30 DEEARN C=CCN(CC(=O)Nc1ccccc1C(N)=O)Cc1ccccc1 ZINC000058158663 518757552 /nfs/dbraw/zinc/75/75/52/518757552.db2.gz IEKRMCPUBOKVQQ-UHFFFAOYSA-N 0 0 323.396 2.412 50 30 DEEARN CCOC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C2CC2)cc1 ZINC000021605640 521523232 /nfs/dbraw/zinc/52/32/32/521523232.db2.gz OHTRORHDQIFTAW-QGZVFWFLSA-N 0 0 316.357 2.051 50 30 DEEARN COCCn1c(C)cc(C(=O)CN(CCC#N)CCC#N)c1C ZINC000034802351 522062494 /nfs/dbraw/zinc/06/24/94/522062494.db2.gz MZNQLYJRTPIJAU-UHFFFAOYSA-N 0 0 316.405 2.063 50 30 DEEARN COC(=O)C(C)(C)NC(=O)CNC(=O)OCc1ccccc1 ZINC000015785043 522749949 /nfs/dbraw/zinc/74/99/49/522749949.db2.gz GCGGXRYHAYKJIJ-UHFFFAOYSA-N 0 0 308.334 2.025 50 30 DEEARN Cc1nc2ccccc2c(OCC(=O)N[C@@](C)(C#N)C2CC2)n1 ZINC000006553710 534670925 /nfs/dbraw/zinc/67/09/25/534670925.db2.gz UFGMMHFHMZDJJJ-KRWDZBQOSA-N 0 0 310.357 2.126 50 30 DEEARN CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)C1(C#N)CCC1 ZINC000058394058 523803577 /nfs/dbraw/zinc/80/35/77/523803577.db2.gz FTFQHEPMCQPNNN-UHFFFAOYSA-N 0 0 319.792 2.365 50 30 DEEARN COc1ccccc1CN(C)CC(=O)NC1(C#N)CCCC1 ZINC000023815614 524435316 /nfs/dbraw/zinc/43/53/16/524435316.db2.gz GOHHPGNQQDRONX-UHFFFAOYSA-N 0 0 301.390 2.080 50 30 DEEARN N#Cc1ccc(OC[C@H](O)Cn2ccc(-c3ccccn3)n2)cc1 ZINC000328586844 534796452 /nfs/dbraw/zinc/79/64/52/534796452.db2.gz VEPJFBBRBWMSKB-OAHLLOKOSA-N 0 0 320.352 2.257 50 30 DEEARN Cc1ccc(NC(=O)COc2ccc(/C(N)=N/O)cc2)cc1C ZINC000003907066 525069437 /nfs/dbraw/zinc/06/94/37/525069437.db2.gz DXLTYZIFXHMYJR-UHFFFAOYSA-N 0 0 313.357 2.415 50 30 DEEARN CC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)CC#N)CC[C@@H]2C1 ZINC000408517598 526427127 /nfs/dbraw/zinc/42/71/27/526427127.db2.gz NFXDMUNNIDYMFB-BETUJISGSA-N 0 0 307.394 2.006 50 30 DEEARN N#CCNC(=O)CN(c1ccccc1)C1Cc2ccccc2C1 ZINC000081639764 526471622 /nfs/dbraw/zinc/47/16/22/526471622.db2.gz WPDHXICJQCTDST-UHFFFAOYSA-N 0 0 305.381 2.300 50 30 DEEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCC2)CC1 ZINC000024378519 526497171 /nfs/dbraw/zinc/49/71/71/526497171.db2.gz AXZLNDFXLVDPQR-INIZCTEOSA-N 0 0 301.365 2.335 50 30 DEEARN Cc1nc(C(C)(C)NCC(=O)N[C@](C)(C#N)C2CC2)sc1C ZINC000072866073 526663914 /nfs/dbraw/zinc/66/39/14/526663914.db2.gz VELBGOORLKCNBC-MRXNPFEDSA-N 0 0 320.462 2.393 50 30 DEEARN CS[C@@H]1CCCCN(C(=O)Nc2nccc(N(C)C)n2)C1 ZINC000328588667 563566925 /nfs/dbraw/zinc/56/69/25/563566925.db2.gz UXQVRJMGLRIJPF-LLVKDONJSA-N 0 0 309.439 2.306 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C\c1cccc(F)c1 ZINC000097655740 625352270 /nfs/dbraw/zinc/35/22/70/625352270.db2.gz AQHSJMZSAGSZDX-ZPUOCTKUSA-N 0 0 318.348 2.437 50 30 DEEARN C#CCCC1(CCC(=O)Nc2cccc3c2CCNC3=O)N=N1 ZINC000888096307 635529707 /nfs/dbraw/zinc/52/97/07/635529707.db2.gz SMHVQPXFLDIMPX-UHFFFAOYSA-N 0 0 310.357 2.267 50 30 DEEARN CCC1(CC)[C@H](NC(=O)[C@]2(C#N)[C@H](C#N)C2(C)C)C[C@H]1OC ZINC000888099456 635547638 /nfs/dbraw/zinc/54/76/38/635547638.db2.gz KOHJHMKBIXRMCC-ZFRZLUBXSA-N 0 0 303.406 2.386 50 30 DEEARN CCN(C(=O)CON=C(N)c1cccs1)c1ccccc1 ZINC000078534679 683963728 /nfs/dbraw/zinc/96/37/28/683963728.db2.gz AYCXTRICDRHQTI-UHFFFAOYSA-N 0 0 303.387 2.438 50 30 DEEARN C=CCN1C[C@H](C(=O)NCc2ccc3c(c2)CCCC3)CC1=O ZINC000952869845 792786215 /nfs/dbraw/zinc/78/62/15/792786215.db2.gz NFPYWPUKVFGAFU-QGZVFWFLSA-N 0 0 312.413 2.216 50 30 DEEARN C=CCN1C[C@@H](C(=O)NCc2ccc3c(c2)CCCC3)CC1=O ZINC000952869844 792786497 /nfs/dbraw/zinc/78/64/97/792786497.db2.gz NFPYWPUKVFGAFU-KRWDZBQOSA-N 0 0 312.413 2.216 50 30 DEEARN C=CCCS(=O)(=O)NCCc1ccc(C(F)(F)F)cn1 ZINC000952876072 792792207 /nfs/dbraw/zinc/79/22/07/792792207.db2.gz NQOKINGDUGWRFD-UHFFFAOYSA-N 0 0 308.325 2.138 50 30 DEEARN C#CCCC1(CCC(=O)N2CCCN(CC(F)F)CC2)N=N1 ZINC000952879719 792792926 /nfs/dbraw/zinc/79/29/26/792792926.db2.gz GQXGWJKSLDEPQN-UHFFFAOYSA-N 0 0 312.364 2.142 50 30 DEEARN C#CCCC1(CCC(=O)N[C@@H]2CCc3nc(C)ncc3C2)N=N1 ZINC000952881423 792796212 /nfs/dbraw/zinc/79/62/12/792796212.db2.gz MVSBMASSEFFPIR-CQSZACIVSA-N 0 0 311.389 2.114 50 30 DEEARN CSC[C@@H](C)C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 ZINC000074674278 185007817 /nfs/dbraw/zinc/00/78/17/185007817.db2.gz MZFGAUZFNSRRJI-GDBMZVCRSA-N 0 0 317.458 2.222 50 30 DEEARN CC(C)CS(=O)(=O)CC(=O)N(CCC#N)c1ccccc1 ZINC000078999976 185143883 /nfs/dbraw/zinc/14/38/83/185143883.db2.gz VNHOGKCZZSVYEC-UHFFFAOYSA-N 0 0 308.403 2.004 50 30 DEEARN COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)c1sccc1C#N ZINC000088270817 185244148 /nfs/dbraw/zinc/24/41/48/185244148.db2.gz TZXGDVXKZUAEPU-VXGBXAGGSA-N 0 0 306.387 2.471 50 30 DEEARN CCc1ccc2occ(C(=O)N[C@H]3CCCN(O)C3=O)c2c1 ZINC000408518771 529732452 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CC[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@H]1N1CCOCC1 ZINC000084735674 192462951 /nfs/dbraw/zinc/46/29/51/192462951.db2.gz QUUBMFBHUGUTFW-JKSUJKDBSA-N 0 0 319.449 2.030 50 30 DEEARN C#C[C@H](C)N(C)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1 ZINC000225683209 186288666 /nfs/dbraw/zinc/28/86/66/186288666.db2.gz KYTUSCZSYYVKQM-COLVAYQJSA-N 0 0 308.328 2.458 50 30 DEEARN CCOc1ccc([N+](=O)[O-])cc1[C@@H]1NC(=O)NC(C)=C1C(C)=O ZINC000000612560 180828638 /nfs/dbraw/zinc/82/86/38/180828638.db2.gz LTQKBOUIRVTSIC-AWEZNQCLSA-N 0 0 319.317 2.210 50 30 DEEARN N#CCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000003587278 181036992 /nfs/dbraw/zinc/03/69/92/181036992.db2.gz HBSQVKFTLDIVKG-UHFFFAOYSA-N 0 0 305.293 2.066 50 30 DEEARN CN1CCN(c2oc(COc3ccccc3F)nc2C#N)CC1 ZINC000003646569 181043463 /nfs/dbraw/zinc/04/34/63/181043463.db2.gz AOAZFRUGFFRJBN-UHFFFAOYSA-N 0 0 316.336 2.016 50 30 DEEARN C=CCNc1nc([C@]2(C)C[C@]3(C[C@@H](C)OC3=O)C(=O)O2)cs1 ZINC000004141971 181078534 /nfs/dbraw/zinc/07/85/34/181078534.db2.gz 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401755279 /nfs/dbraw/zinc/75/52/79/401755279.db2.gz YHCVFVGQRMQCDJ-ZHACJKMWSA-N 0 0 315.336 2.417 50 30 DEEARN NN=CC(=NNc1ccc(Cl)cc1)C(=O)c1ccncc1 ZINC000008781983 401756839 /nfs/dbraw/zinc/75/68/39/401756839.db2.gz GGRBRJZEMKZIOV-SEJKWVFYSA-N 0 0 301.737 2.330 50 30 DEEARN N#Cc1ncn(CC(=O)Nc2ccccc2Cc2ccccc2)n1 ZINC000012791889 401791628 /nfs/dbraw/zinc/79/16/28/401791628.db2.gz IFAPBGLQDVNFOR-UHFFFAOYSA-N 0 0 317.352 2.379 50 30 DEEARN Cc1c(C#N)c(NC(=O)c2ccco2)sc1C(=O)N(C)C ZINC000017030918 401820255 /nfs/dbraw/zinc/82/02/55/401820255.db2.gz ZMCCWHZPDNMGPM-UHFFFAOYSA-N 0 0 303.343 2.475 50 30 DEEARN N#CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020246969 401823879 /nfs/dbraw/zinc/82/38/79/401823879.db2.gz HBJBNURFHMVMRR-UHFFFAOYSA-N 0 0 304.703 2.399 50 30 DEEARN C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N1C[C@@H](C)O[C@H](C)C1 ZINC000026461325 401841043 /nfs/dbraw/zinc/84/10/43/401841043.db2.gz VDRQOSVOLXLPPT-RBSFLKMASA-N 0 0 307.438 2.169 50 30 DEEARN Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccccc1O 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N#Cc1cccc(CNC(=O)Nc2ccc(-n3nccn3)cc2)c1 ZINC000048330475 401998659 /nfs/dbraw/zinc/99/86/59/401998659.db2.gz LIUYFDCQTHWJTP-UHFFFAOYSA-N 0 0 318.340 2.461 50 30 DEEARN COC(=O)[C@H]1CCCC2(CCCCC2)[C@H]1OS(C)(=O)=O ZINC000043198763 401937981 /nfs/dbraw/zinc/93/79/81/401937981.db2.gz YVMVFYORVWQILZ-RYUDHWBXSA-N 0 0 304.408 2.255 50 30 DEEARN COc1ccc(C)cc1NC(=O)CON=C(N)c1cccs1 ZINC000050512702 402028697 /nfs/dbraw/zinc/02/86/97/402028697.db2.gz GQNQETUBBGKNPP-UHFFFAOYSA-N 0 0 319.386 2.341 50 30 DEEARN Cn1cc([C@H](O)CNc2ccc(Br)cc2C#N)cn1 ZINC000096008483 402046254 /nfs/dbraw/zinc/04/62/54/402046254.db2.gz ABIQQXKEKMOLPB-CYBMUJFWSA-N 0 0 321.178 2.200 50 30 DEEARN C#CCN(CC(=O)N[C@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc21 ZINC000052845796 402047387 /nfs/dbraw/zinc/04/73/87/402047387.db2.gz PGLLYIKCIBVCID-UYAOXDASSA-N 0 0 321.424 2.418 50 30 DEEARN C=CCNC(=O)[C@@H](C)N1CCN(c2cccc(Cl)c2)CC1 ZINC000096318386 402077129 /nfs/dbraw/zinc/07/71/29/402077129.db2.gz BFQLMASJOMGXCG-CYBMUJFWSA-N 0 0 307.825 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322.412 2.280 50 30 DEEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C\c2cnn(C)c2)c1C ZINC000096837124 402099703 /nfs/dbraw/zinc/09/97/03/402099703.db2.gz ITRBDQWVFDUGTD-SREVYHEPSA-N 0 0 301.346 2.438 50 30 DEEARN O=C1c2ccccc2C/C1=C\c1cnc(N2CCOCC2)nc1 ZINC000059404741 402104294 /nfs/dbraw/zinc/10/42/94/402104294.db2.gz JPFMGYCUUQKHDN-OQLLNIDSSA-N 0 0 307.353 2.136 50 30 DEEARN N#Cc1cc(CNc2ccc(-n3cc(CO)nn3)cc2)ccc1F ZINC000097094969 402106422 /nfs/dbraw/zinc/10/64/22/402106422.db2.gz UFSLMEUTBNKBRZ-UHFFFAOYSA-N 0 0 323.331 2.382 50 30 DEEARN C=CCNC(=O)CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1 ZINC000152804538 402109876 /nfs/dbraw/zinc/10/98/76/402109876.db2.gz WQMLXPCMBQHUGW-UHFFFAOYSA-N 0 0 320.698 2.391 50 30 DEEARN CCC[C@]1(C)NC(=O)N(Cc2ccc(OC)c(C#N)c2)C1=O ZINC000097229218 402118601 /nfs/dbraw/zinc/11/86/01/402118601.db2.gz KKBITDKULUVUBD-INIZCTEOSA-N 0 0 301.346 2.177 50 30 DEEARN N#Cc1ccc(C(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)nc1 ZINC000097237373 402119219 /nfs/dbraw/zinc/11/92/19/402119219.db2.gz 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CN(C)c1ncnc(Sc2ccc([N+](=O)[O-])cc2C#N)c1N ZINC000071405098 402273414 /nfs/dbraw/zinc/27/34/14/402273414.db2.gz NMQNFGZZOBWOTC-UHFFFAOYSA-N 0 0 316.346 2.056 50 30 DEEARN COc1cccc(C[C@@H]2CN(c3ncccc3C#N)CCO2)c1 ZINC000071589597 402275888 /nfs/dbraw/zinc/27/58/88/402275888.db2.gz NIUOOMJJEIKAHN-QGZVFWFLSA-N 0 0 309.369 2.410 50 30 DEEARN Cc1noc(C)c1CN1CCN(C(=O)C2(C#N)CCCC2)CC1 ZINC000071820924 402281394 /nfs/dbraw/zinc/28/13/94/402281394.db2.gz DGNWXEJEGROWKR-UHFFFAOYSA-N 0 0 316.405 2.020 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@@H](Oc3cccnn3)C2)cc1 ZINC000225454946 402317754 /nfs/dbraw/zinc/31/77/54/402317754.db2.gz IGVHVWUODMWFCD-OAHLLOKOSA-N 0 0 308.341 2.032 50 30 DEEARN CCCCN(Cc1cc(C#N)cs1)[C@H]1CCS(=O)(=O)C1 ZINC000160789019 402360634 /nfs/dbraw/zinc/36/06/34/402360634.db2.gz DTDIDMDCFAEMJY-ZDUSSCGKSA-N 0 0 312.460 2.409 50 30 DEEARN COc1cc(C)cc2c1OCC[C@H]2NC(=O)c1cc(C#N)c[nH]1 ZINC000096449532 286211460 /nfs/dbraw/zinc/21/14/60/286211460.db2.gz CSHHIOSGRIPYFD-CYBMUJFWSA-N 0 0 311.341 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KPZNYSXNMDFZLH-CQSZACIVSA-N 0 0 317.389 2.384 50 30 DEEARN COCCn1cncc1CNC(=O)Nc1ccc(C)c(C#N)c1 ZINC000299796275 403578721 /nfs/dbraw/zinc/57/87/21/403578721.db2.gz OENFIKSTRLRZEZ-UHFFFAOYSA-N 0 0 313.361 2.031 50 30 DEEARN C[C@H]1CCC[C@H]1C1=NC(=C2C=CC(=NS(C)(=O)=O)C=C2)NO1 ZINC000328599661 404111969 /nfs/dbraw/zinc/11/19/69/404111969.db2.gz STIHWUWYXHZICU-GXFFZTMASA-N 0 0 321.402 2.094 50 30 DEEARN CCNC(=O)CNc1c(C#N)cnc2ccc(OC(F)F)cc21 ZINC000130872918 196118959 /nfs/dbraw/zinc/11/89/59/196118959.db2.gz ZKTLOAMHDIZYJX-UHFFFAOYSA-N 0 0 320.299 2.256 50 30 DEEARN N#Cc1ccc(OCCCn2nnc3ccccc3c2=O)cc1 ZINC000047496037 424826287 /nfs/dbraw/zinc/82/62/87/424826287.db2.gz JADCKPQHVRRRLY-UHFFFAOYSA-N 0 0 306.325 2.132 50 30 DEEARN N#C[C@H](C(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCCC1 ZINC000103259652 424848348 /nfs/dbraw/zinc/84/83/48/424848348.db2.gz HEVUTYZAMLOWSJ-OAHLLOKOSA-N 0 0 309.369 2.432 50 30 DEEARN CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1C#CCO ZINC000077011204 277131536 /nfs/dbraw/zinc/13/15/36/277131536.db2.gz YFIWOTOHYQKRLJ-UHFFFAOYSA-N 0 0 300.280 2.429 50 30 DEEARN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@@H](OCC)C12CCOCC2 ZINC000253421228 277807717 /nfs/dbraw/zinc/80/77/17/277807717.db2.gz SGSKOTSNVUTBNR-KLHDSHLOSA-N 0 0 323.433 2.058 50 30 DEEARN C=CCOc1ccc(C(=O)N2CCCC[C@@H]2C(=O)OC)cc1 ZINC000058363792 277877595 /nfs/dbraw/zinc/87/75/95/277877595.db2.gz VMVGNSOODMTHPQ-OAHLLOKOSA-N 0 0 303.358 2.419 50 30 DEEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OC ZINC000004912475 295247204 /nfs/dbraw/zinc/24/72/04/295247204.db2.gz LKKHPOWCYCEFEF-LLVKDONJSA-N 0 0 301.342 2.314 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018202850 295421847 /nfs/dbraw/zinc/42/18/47/295421847.db2.gz KKZOIISECWQIKR-CQSZACIVSA-N 0 0 324.292 2.461 50 30 DEEARN Cc1ccccc1C(=O)NCC(=O)N[C@]1(C#N)CCC[C@H](C)C1 ZINC000154963377 337383332 /nfs/dbraw/zinc/38/33/32/337383332.db2.gz LCNQOFLASPTSIS-SCLBCKFNSA-N 0 0 313.401 2.314 50 30 DEEARN C=CCNC(=O)CCCCCCNS(=O)(=O)c1ccccc1 ZINC000004806382 518883575 /nfs/dbraw/zinc/88/35/75/518883575.db2.gz LIEXSKRWTJLRSF-UHFFFAOYSA-N 0 0 324.446 2.218 50 30 DEEARN C=CCn1c(SCC(=O)NCCC)nnc1-c1ccncc1 ZINC000006907685 519206701 /nfs/dbraw/zinc/20/67/01/519206701.db2.gz KNXDKQOSYOJSJX-UHFFFAOYSA-N 0 0 317.418 2.144 50 30 DEEARN COC(=O)c1ccc(CCNC(=O)C2(C#N)CCCC2)cc1 ZINC000024438031 521997027 /nfs/dbraw/zinc/99/70/27/521997027.db2.gz WJVPZDOZTBCJBR-UHFFFAOYSA-N 0 0 300.358 2.216 50 30 DEEARN COCc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000023047820 522970280 /nfs/dbraw/zinc/97/02/80/522970280.db2.gz DKUGJKJNCIXNMS-QGZVFWFLSA-N 0 0 318.373 2.044 50 30 DEEARN Cn1ccnc1N1CCC(NC(=O)[C@H]2CCCOCC2)CC1 ZINC000328789399 534791960 /nfs/dbraw/zinc/79/19/60/534791960.db2.gz YFMGTVIZPWVWFM-ZDUSSCGKSA-N 0 0 306.410 2.162 50 30 DEEARN C[C@H](C#N)OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 ZINC000023885178 525923747 /nfs/dbraw/zinc/92/37/47/525923747.db2.gz XLRIWSFWFYZBOF-LLVKDONJSA-N 0 0 319.338 2.322 50 30 DEEARN N#CCCN(CCC#N)CC(=O)Nc1ccc(OC(F)F)cc1 ZINC000065608815 526455002 /nfs/dbraw/zinc/45/50/02/526455002.db2.gz QHQHJDYIZSJTLL-UHFFFAOYSA-N 0 0 322.315 2.356 50 30 DEEARN N#C[C@H](CN1CCN(c2ccccc2)CC1)[C@H](O)c1ccccn1 ZINC000058159415 526508622 /nfs/dbraw/zinc/50/86/22/526508622.db2.gz KDVIJIWVUCGIDE-APWZRJJASA-N 0 0 322.412 2.077 50 30 DEEARN C=C(C)CNC(=O)c1csc(I)n1 ZINC000408522262 526623136 /nfs/dbraw/zinc/62/31/36/526623136.db2.gz GKLQYWCRTNQIDL-UHFFFAOYSA-N 0 0 308.144 2.054 50 30 DEEARN N=C(NOC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000018251034 526808353 /nfs/dbraw/zinc/80/83/53/526808353.db2.gz KVFICKQAEHURRP-UHFFFAOYSA-N 0 0 305.315 2.063 50 30 DEEARN CC(=[NH+]CCO)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000104257551 527537272 /nfs/dbraw/zinc/53/72/72/527537272.db2.gz FQKYPBGKHCNBTH-CXUHLZMHSA-N 0 0 316.386 2.297 50 30 DEEARN CCO/C=C/[C@@](O)(CNC(=O)c1nc(C)oc1C)C(F)(F)F ZINC000328600392 625797916 /nfs/dbraw/zinc/79/79/16/625797916.db2.gz XTFXIOCQTRZPKY-BTDICHCPSA-N 0 0 322.283 2.440 50 30 DEEARN Cc1ccc(C(=O)Nc2ccc(NC(N)=N[N+](=O)[O-])cc2)cc1 ZINC000004535140 633650852 /nfs/dbraw/zinc/65/08/52/633650852.db2.gz WZVGUMKWYANHFF-UHFFFAOYSA-N 0 0 313.317 2.166 50 30 DEEARN CN(C)Cc1cc(NC(=O)CNC(=O)OC(C)(C)C)ccn1 ZINC000328591664 635733964 /nfs/dbraw/zinc/73/39/64/635733964.db2.gz IGEPKZXQWRCGGJ-UHFFFAOYSA-N 0 0 308.382 2.460 50 30 DEEARN CC[C@H](CC#N)NC(=O)c1nc2n(c1Br)CCC2 ZINC000585089512 789692105 /nfs/dbraw/zinc/69/21/05/789692105.db2.gz SMXOKJMEBRPPOJ-MRVPVSSYSA-N 0 0 311.183 2.014 50 30 DEEARN CC1(C)CCCN1S(=O)(=O)c1c(F)cc(F)cc1C#N ZINC000585115473 789702320 /nfs/dbraw/zinc/70/23/20/789702320.db2.gz BJCNLAKRTKYTPZ-UHFFFAOYSA-N 0 0 300.330 2.400 50 30 DEEARN C[C@@H](O)c1nc2cc(NC(=O)c3cc(C#N)cn3C)ccc2[nH]1 ZINC000952872362 792790623 /nfs/dbraw/zinc/79/06/23/792790623.db2.gz MKCHVNBZIZJFBO-SECBINFHSA-N 0 0 309.329 2.079 50 30 DEEARN C#CCCC1(CCC(=O)N2CCNC(=O)[C@@H]2c2ccccc2)N=N1 ZINC000952881156 792796264 /nfs/dbraw/zinc/79/62/64/792796264.db2.gz LBAQYDXLJTUHNU-INIZCTEOSA-N 0 0 324.384 2.042 50 30 DEEARN C=CCN(C/C=C/c1ccccc1)C(=O)CCS(C)(=O)=O ZINC000952960885 792806435 /nfs/dbraw/zinc/80/64/35/792806435.db2.gz HKMSMCKXWSCCSZ-JXMROGBWSA-N 0 0 307.415 2.149 50 30 DEEARN CC1=C(C(=O)N2CCC(C#N)(c3ccccc3)CC2)OCCO1 ZINC000952988352 792869453 /nfs/dbraw/zinc/86/94/53/792869453.db2.gz PRGKGJNVWXLTRD-UHFFFAOYSA-N 0 0 312.369 2.349 50 30 DEEARN C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)Cn1cccn1 ZINC000078940487 185132518 /nfs/dbraw/zinc/13/25/18/185132518.db2.gz ZUJZFEFWDRQUFT-LBPRGKRZSA-N 0 0 315.352 2.029 50 30 DEEARN Cn1cccc1C(=O)N(CCC#N)c1ccc2c(c1)OCCO2 ZINC000079000417 185144044 /nfs/dbraw/zinc/14/40/44/185144044.db2.gz HCYIGPUVTBBHEV-UHFFFAOYSA-N 0 0 311.341 2.357 50 30 DEEARN N#Cc1cccnc1NC[C@@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000079061664 185151309 /nfs/dbraw/zinc/15/13/09/185151309.db2.gz HXEFIHSZPWVMMO-INIZCTEOSA-N 0 0 320.396 2.456 50 30 DEEARN COC[C@](C)(C#N)NC(=O)/C=C/c1cnc(C(C)(C)C)s1 ZINC000079110745 185159024 /nfs/dbraw/zinc/15/90/24/185159024.db2.gz MMHOPIQVZKPKEX-LFAOLKIESA-N 0 0 307.419 2.499 50 30 DEEARN Cc1c(Br)cc(C#N)c(=O)n1Cc1ccc(F)cn1 ZINC000328594313 231233626 /nfs/dbraw/zinc/23/36/26/231233626.db2.gz AGWDZDQLWYLSJV-UHFFFAOYSA-N 0 0 322.137 2.373 50 30 DEEARN COc1ccc(-n2cc(CNc3ccc(C#N)cn3)nn2)cc1 ZINC000088740297 185263816 /nfs/dbraw/zinc/26/38/16/185263816.db2.gz CXNSMHCUUZOTDZ-UHFFFAOYSA-N 0 0 306.329 2.155 50 30 DEEARN COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)C1(C#N)CCCC1 ZINC000095438450 185365680 /nfs/dbraw/zinc/36/56/80/185365680.db2.gz ATCHGLHCOYQBMG-AWEZNQCLSA-N 0 0 318.348 2.110 50 30 DEEARN Cn1cnc(-c2ccc(NC(=O)c3ccc(C#N)cn3)cc2)n1 ZINC000097108803 185410890 /nfs/dbraw/zinc/41/08/90/185410890.db2.gz UNDLQWCTVMBNNM-UHFFFAOYSA-N 0 0 304.313 2.001 50 30 DEEARN C[C@H](COc1cccc(C#N)c1)OC(=O)c1cc(C#N)cn1C ZINC000083769427 539390901 /nfs/dbraw/zinc/39/09/01/539390901.db2.gz UFVDBYTTXQCBBM-GFCCVEGCSA-N 0 0 309.325 2.393 50 30 DEEARN C=CCOC1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1 ZINC000084638173 539397662 /nfs/dbraw/zinc/39/76/62/539397662.db2.gz CWFFVYOCHVRDEU-UHFFFAOYSA-N 0 0 313.394 2.323 50 30 DEEARN N#Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1 ZINC000068203260 190754609 /nfs/dbraw/zinc/75/46/09/190754609.db2.gz ILRNBTNIEGKHKO-MRXNPFEDSA-N 0 0 305.337 2.094 50 30 DEEARN COc1nccc(N[C@H]2CC(=O)N(CC(C)(C)C)C2)c1C#N ZINC000072133304 191044984 /nfs/dbraw/zinc/04/49/84/191044984.db2.gz DYPZWNBFUPHRIJ-NSHDSACASA-N 0 0 302.378 2.021 50 30 DEEARN C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)o1 ZINC000072241096 191085418 /nfs/dbraw/zinc/08/54/18/191085418.db2.gz FXKHXLHKBKSXPO-HNNXBMFYSA-N 0 0 302.374 2.280 50 30 DEEARN CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)CC(C)(C)C#N)C1 ZINC000330729019 282831056 /nfs/dbraw/zinc/83/10/56/282831056.db2.gz NTEDRBYDOBJKNN-KGLIPLIRSA-N 0 0 307.438 2.470 50 30 DEEARN C=CC(=O)N1CCC(NC(=O)Nc2ccccc2OC)CC1 ZINC000328591894 539908853 /nfs/dbraw/zinc/90/88/53/539908853.db2.gz OCKIMZKVRQDSLJ-UHFFFAOYSA-N 0 0 303.362 2.198 50 30 DEEARN CS(=O)(=O)c1cccc(C(=O)OCc2ccc(C#N)cc2)c1 ZINC000003409809 181016203 /nfs/dbraw/zinc/01/62/03/181016203.db2.gz ZSUFSKLTKKQRCI-UHFFFAOYSA-N 0 0 315.350 2.319 50 30 DEEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1cccs1 ZINC000003425342 181018450 /nfs/dbraw/zinc/01/84/50/181018450.db2.gz CMOWCYBKHQCEAW-UHFFFAOYSA-N 0 0 310.382 2.337 50 30 DEEARN N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1 ZINC000003509281 181028270 /nfs/dbraw/zinc/02/82/70/181028270.db2.gz JTTKFGTXJXHSBK-UHFFFAOYSA-N 0 0 308.337 2.074 50 30 DEEARN CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2 ZINC000004058395 181068014 /nfs/dbraw/zinc/06/80/14/181068014.db2.gz XKVGIRTZXPRDLZ-UHFFFAOYSA-N 0 0 310.444 2.359 50 30 DEEARN N#C[C@@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1 ZINC000004164209 181080014 /nfs/dbraw/zinc/08/00/14/181080014.db2.gz YYTNTCHZIPXYQM-CYBMUJFWSA-N 0 0 321.384 2.116 50 30 DEEARN CCCNC(=O)ONC(=N)c1cc(Cl)c(N)c(Cl)c1 ZINC000004390154 181106436 /nfs/dbraw/zinc/10/64/36/181106436.db2.gz WPSRKWXPLZDHQH-UHFFFAOYSA-N 0 0 305.165 2.332 50 30 DEEARN C=CCNC(=O)NC(=O)CSc1nc2ccccc2n1CC ZINC000004484488 181113674 /nfs/dbraw/zinc/11/36/74/181113674.db2.gz MQRMDQWURKQTSN-UHFFFAOYSA-N 0 0 318.402 2.160 50 30 DEEARN N#CCN(C1CC1)S(=O)(=O)c1ccccc1Br ZINC000063518847 354648963 /nfs/dbraw/zinc/64/89/63/354648963.db2.gz NDCWGJYLKJWQQX-UHFFFAOYSA-N 0 0 315.192 2.126 50 30 DEEARN CCN(C(=O)CSc1ncc(C#N)c(N)n1)c1ccccc1 ZINC000004842326 181161277 /nfs/dbraw/zinc/16/12/77/181161277.db2.gz FOTTWGDWIVISKY-UHFFFAOYSA-N 0 0 313.386 2.076 50 30 DEEARN N#C[C@H](C(=O)c1cccc2c1OCC(=O)N2)c1ccc(F)cn1 ZINC000080420044 355361801 /nfs/dbraw/zinc/36/18/01/355361801.db2.gz ZYFZTLZFRBAQDV-NSHDSACASA-N 0 0 311.272 2.042 50 30 DEEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCCO ZINC000005106740 181203920 /nfs/dbraw/zinc/20/39/20/181203920.db2.gz LADMEPYOCCQHQK-UHFFFAOYSA-N 0 0 301.371 2.148 50 30 DEEARN C=CCN(C)C(=O)Nc1cc(C(N)=O)ccc1N1CCCCC1 ZINC000170601208 355988057 /nfs/dbraw/zinc/98/80/57/355988057.db2.gz APRTVJHLNUCYSG-UHFFFAOYSA-N 0 0 316.405 2.426 50 30 DEEARN CCOC(=O)[C@H](C)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005326210 181229867 /nfs/dbraw/zinc/22/98/67/181229867.db2.gz UGCIJWMHXLSZSU-JLDJTVBFSA-N 0 0 324.293 2.490 50 30 DEEARN CC(C)(C)OC(=O)N1CCC[C@@H](Cn2cnc(C#N)c2C#N)C1 ZINC000195565553 356258292 /nfs/dbraw/zinc/25/82/92/356258292.db2.gz PUTQAWMEALKUHU-GFCCVEGCSA-N 0 0 315.377 2.274 50 30 DEEARN CCOc1ccc(NN=C2C(N)=NN(c3ccccc3)C2=O)cc1 ZINC000005686483 181271943 /nfs/dbraw/zinc/27/19/43/181271943.db2.gz YVGAGFXNXZEIAS-HKWRFOASSA-N 0 0 323.356 2.172 50 30 DEEARN Cn1c(CO)cnc1SCCCOc1cccc(C#N)c1 ZINC000089741144 192855488 /nfs/dbraw/zinc/85/54/88/192855488.db2.gz CPGOAUGMSFMPIX-UHFFFAOYSA-N 0 0 303.387 2.345 50 30 DEEARN N#Cc1ccccc1COC(=O)CNC(=O)c1ccccc1F ZINC000006553018 181354131 /nfs/dbraw/zinc/35/41/31/181354131.db2.gz IMBJRZODSIFXGI-UHFFFAOYSA-N 0 0 312.300 2.171 50 30 DEEARN CC(C)CCC[C@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 ZINC000007695706 181487351 /nfs/dbraw/zinc/48/73/51/181487351.db2.gz HLNORSOZKRFQSE-NSHDSACASA-N 0 0 321.450 2.354 50 30 DEEARN N#Cc1ccccc1OCCN1CCO[C@H](c2nccs2)C1 ZINC000097200046 193686860 /nfs/dbraw/zinc/68/68/60/193686860.db2.gz ILVODVAMKYGDAN-HNNXBMFYSA-N 0 0 315.398 2.467 50 30 DEEARN CCOC(=O)[C@]1(C#N)C2(CCCCC2)[C@]1(C#N)C(=O)OCC ZINC000015635903 182010099 /nfs/dbraw/zinc/01/00/99/182010099.db2.gz AHUDKFQDRMNGNC-IYBDPMFKSA-N 0 0 304.346 2.097 50 30 DEEARN CC(=O)c1csc(NC(=O)COc2ccc(C#N)cc2)n1 ZINC000016470677 182045826 /nfs/dbraw/zinc/04/58/26/182045826.db2.gz LMPDYCLKDCORPD-UHFFFAOYSA-N 0 0 301.327 2.235 50 30 DEEARN O=S1(=O)CC[C@H](/N=C/c2cccc(Br)c2)C1 ZINC000016741755 182059556 /nfs/dbraw/zinc/05/95/56/182059556.db2.gz WESUOKHEENYSJH-DELQEKLWSA-N 0 0 302.193 2.055 50 30 DEEARN Oc1ccccc1C=NNc1nn2cnnc2c2ccccc21 ZINC000017163079 182077756 /nfs/dbraw/zinc/07/77/56/182077756.db2.gz CEXPLCMGIVXRKM-RQZCQDPDSA-N 0 0 304.313 2.429 50 30 DEEARN COc1ccc(C(=O)ONC(=N)c2ccccc2)cc1OC ZINC000018172963 182095763 /nfs/dbraw/zinc/09/57/63/182095763.db2.gz UEJXYPSAODFFJD-UHFFFAOYSA-N 0 0 300.314 2.181 50 30 biogenic DEEARN CCc1nnc(NC(=O)c2c(O)nc3ccccc3c2O)s1 ZINC000018168220 182095938 /nfs/dbraw/zinc/09/59/38/182095938.db2.gz ALLVXBMXDQPJSI-UHFFFAOYSA-N 0 0 316.342 2.284 50 30 DEEARN CC(C)(C)OC(=O)N1CCCN(c2ccc(C#N)cn2)CC1 ZINC000020286886 182203380 /nfs/dbraw/zinc/20/33/80/182203380.db2.gz UVEBEHOJOFYOIC-UHFFFAOYSA-N 0 0 302.378 2.400 50 30 DEEARN CC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000021325331 182272050 /nfs/dbraw/zinc/27/20/50/182272050.db2.gz PLGBYMFFLOSGPZ-UHFFFAOYSA-N 0 0 316.338 2.284 50 30 DEEARN C=C(C)Cn1c2sc3c(c2c(N)nc1=O)CC(C)(C)OC3 ZINC000040267909 183050145 /nfs/dbraw/zinc/05/01/45/183050145.db2.gz BLSKPZAFUWNBOF-UHFFFAOYSA-N 0 0 305.403 2.468 50 30 DEEARN Cc1ccc2ncn(CC(=O)NC3(C#N)CCCCC3)c(=O)c2c1 ZINC000040543345 183099241 /nfs/dbraw/zinc/09/92/41/183099241.db2.gz VUJICSZYDDIYBX-UHFFFAOYSA-N 0 0 324.384 2.048 50 30 DEEARN Cc1nnc(NC[C@H](O)c2ccc(F)c(F)c2)c(C#N)c1C ZINC000042098899 183232897 /nfs/dbraw/zinc/23/28/97/183232897.db2.gz GKSXFCHCJSGICN-AWEZNQCLSA-N 0 0 304.300 2.389 50 30 DEEARN O=C1CC(c2ccco2)CC(=O)C1=C1N[C@@H]2CCCC[C@H]2N1 ZINC000009287776 296314230 /nfs/dbraw/zinc/31/42/30/296314230.db2.gz NBSAXHZODVABLL-VXGBXAGGSA-N 0 0 300.358 2.011 50 30 DEEARN COc1ccc(/C=C/C(=O)c2cnn(C)c2)c(OC)c1OC ZINC000058218857 184089761 /nfs/dbraw/zinc/08/97/61/184089761.db2.gz UPNIGZOPQSWCEP-FNORWQNLSA-N 0 0 302.330 2.342 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)C(=O)[C@H](C)S(=O)(=O)C(C)C ZINC000058245274 184093990 /nfs/dbraw/zinc/09/39/90/184093990.db2.gz CMJCSKDQTPYLMA-HNNXBMFYSA-N 0 0 321.442 2.169 50 30 DEEARN C=CCSCC(=O)NCc1ccccc1N1CCOCC1 ZINC000058283703 184100475 /nfs/dbraw/zinc/10/04/75/184100475.db2.gz IRHRPQLAWVGJKM-UHFFFAOYSA-N 0 0 306.431 2.059 50 30 DEEARN C=CCN(CCc1ccccc1)C(=O)CCNC(=O)[C@@H]1C[C@@H]1C ZINC000058326146 184105161 /nfs/dbraw/zinc/10/51/61/184105161.db2.gz ZTICDCJUNVHRNU-DOTOQJQBSA-N 0 0 314.429 2.406 50 30 DEEARN C=C(Cl)CS(=O)(=O)Cc1cccc(C(=O)N(C)C)c1 ZINC000063965051 184291324 /nfs/dbraw/zinc/29/13/24/184291324.db2.gz DAWGBDYMPZYBHS-UHFFFAOYSA-N 0 0 301.795 2.056 50 30 DEEARN N#Cc1cccnc1NC[C@@H]1CCN(c2ncccc2C#N)C1 ZINC000065474048 184351461 /nfs/dbraw/zinc/35/14/61/184351461.db2.gz RZKFSTWVGPZEKL-ZDUSSCGKSA-N 0 0 304.357 2.158 50 30 DEEARN N#Cc1cnc(NC2CCN(C(=O)C3CC3)CC2)c(Cl)c1 ZINC000065623088 184374709 /nfs/dbraw/zinc/37/47/09/184374709.db2.gz GVKCQSIZSOOPQS-UHFFFAOYSA-N 0 0 304.781 2.420 50 30 DEEARN CCN(CC#N)C(=O)CCc1cc(OC)c(OC)c(OC)c1 ZINC000068241596 184492349 /nfs/dbraw/zinc/49/23/49/184492349.db2.gz OGYHSTQEWZFLKZ-UHFFFAOYSA-N 0 0 306.362 2.017 50 30 DEEARN N#Cc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1 ZINC000069200849 184504121 /nfs/dbraw/zinc/50/41/21/184504121.db2.gz LGMBNQYFNOZKFM-UHFFFAOYSA-N 0 0 301.346 2.175 50 30 DEEARN Cc1cccc(F)c1NC(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000155624862 197072439 /nfs/dbraw/zinc/07/24/39/197072439.db2.gz FAHJCWKLJCVKGQ-UHFFFAOYSA-N 0 0 311.316 2.374 50 30 DEEARN CCS[C@@H]1CC[C@H](N(C)S(=O)(=O)N(C)[C@@H](C)CC#N)C1 ZINC000252497447 256612163 /nfs/dbraw/zinc/61/21/63/256612163.db2.gz QHXPJBGHEGYZEA-RWMBFGLXSA-N 0 0 319.496 2.071 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCC#Cc1ccccc1 ZINC000012780108 257263051 /nfs/dbraw/zinc/26/30/51/257263051.db2.gz RARALBGWNIMXFS-OAHLLOKOSA-N 0 0 304.349 2.493 50 30 DEEARN COCCn1cc(C#N)c(=O)c2cc(Br)ccc21 ZINC000069623769 184826533 /nfs/dbraw/zinc/82/65/33/184826533.db2.gz CSWYXUVZHLHIHW-UHFFFAOYSA-N 0 0 307.147 2.282 50 30 DEEARN COC(=O)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 ZINC000005794201 134472766 /nfs/dbraw/zinc/47/27/66/134472766.db2.gz WJLAPVZJBPPEEN-XSFVSMFZSA-N 0 0 324.384 2.024 50 30 DEEARN C[C@@H](NC(=O)N1CCN(c2cccc(F)c2C#N)CC1)C1CC1 ZINC000031105468 134677593 /nfs/dbraw/zinc/67/75/93/134677593.db2.gz GRBGFWYWZSVOFB-GFCCVEGCSA-N 0 0 316.380 2.327 50 30 DEEARN COC(C)(C)C[C@H](C)NS(=O)(=O)c1cccc(F)c1C#N ZINC000089894791 292076122 /nfs/dbraw/zinc/07/61/22/292076122.db2.gz YOXIDAFITSFSIA-JTQLQIEISA-N 0 0 314.382 2.179 50 30 DEEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000002944638 401720221 /nfs/dbraw/zinc/72/02/21/401720221.db2.gz QUOPBQBZDVONDD-SNVBAGLBSA-N 0 0 323.190 2.104 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)c(N)c1 ZINC000003535340 401724654 /nfs/dbraw/zinc/72/46/54/401724654.db2.gz CYICUSGFVAUHCI-HNNXBMFYSA-N 0 0 323.780 2.133 50 30 DEEARN NC(=N[N+](=O)[O-])NN=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000006998951 401735043 /nfs/dbraw/zinc/73/50/43/401735043.db2.gz KICGLTLYWSESMB-VIZOYTHASA-N 0 0 307.697 2.030 50 30 DEEARN N#CCSc1ccccc1NC(=O)Cn1ccsc1=N ZINC000008150770 401749008 /nfs/dbraw/zinc/74/90/08/401749008.db2.gz WBTXTHMTKOSGIS-UHFFFAOYSA-N 0 0 304.400 2.283 50 30 DEEARN N#CC1(NC(=O)COc2ccccc2[N+](=O)[O-])CCCCC1 ZINC000007169216 401737356 /nfs/dbraw/zinc/73/73/56/401737356.db2.gz NJYPIKCUZQDMLL-UHFFFAOYSA-N 0 0 303.318 2.316 50 30 DEEARN Cc1nn(Cc2ncc(-c3ccccc3)o2)c(=O)c(C#N)c1C ZINC000007442332 401740087 /nfs/dbraw/zinc/74/00/87/401740087.db2.gz WCYPFSHCGURKHX-UHFFFAOYSA-N 0 0 306.325 2.435 50 30 DEEARN C=CCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 ZINC000007601948 401741666 /nfs/dbraw/zinc/74/16/66/401741666.db2.gz GFMYWNKSWYONHB-UHFFFAOYSA-N 0 0 309.757 2.142 50 30 DEEARN Cc1cnn(C[C@H]2CCCN2C(=O)Cc2ccc(C#N)cc2)c1 ZINC000071869973 401689873 /nfs/dbraw/zinc/68/98/73/401689873.db2.gz GQFJFLNKLICMBF-QGZVFWFLSA-N 0 0 308.385 2.297 50 30 DEEARN CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1O ZINC000000238542 401691846 /nfs/dbraw/zinc/69/18/46/401691846.db2.gz SQGUZLUOIPULSB-CXUHLZMHSA-N 0 0 318.402 2.246 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(F)cc1 ZINC000000381154 401696324 /nfs/dbraw/zinc/69/63/24/401696324.db2.gz BLHYSNPAYNPXQX-UKRRQHHQSA-N 0 0 319.332 2.289 50 30 DEEARN COC(=O)c1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1 ZINC000000447634 401698364 /nfs/dbraw/zinc/69/83/64/401698364.db2.gz KOSIKBMKZMCOFW-AWQFTUOYSA-N 0 0 323.356 2.354 50 30 DEEARN C=CCn1cccc(C(=O)Nc2ccc(OC)c(OC)c2)c1=O ZINC000001397108 401706334 /nfs/dbraw/zinc/70/63/34/401706334.db2.gz LQXXJEPIQRKZOR-UHFFFAOYSA-N 0 0 314.341 2.304 50 30 DEEARN Cc1ccc(C#N)c(=O)n1CC(=O)Nc1cccc(Cl)c1 ZINC000013363093 401799360 /nfs/dbraw/zinc/79/93/60/401799360.db2.gz PYMDBDLQAFBRIN-UHFFFAOYSA-N 0 0 301.733 2.321 50 30 DEEARN N#Cc1ccsc1NC(=O)CCSc1nnnn1C1CC1 ZINC000008395750 401752574 /nfs/dbraw/zinc/75/25/74/401752574.db2.gz BNDWWWPBXSKVNR-UHFFFAOYSA-N 0 0 320.403 2.062 50 30 DEEARN CCOc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1 ZINC000008691086 401754787 /nfs/dbraw/zinc/75/47/87/401754787.db2.gz ZKKBSRURKXEYNQ-XDHOZWIPSA-N 0 0 314.414 2.479 50 30 DEEARN C=CCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1 ZINC000010149028 401768576 /nfs/dbraw/zinc/76/85/76/401768576.db2.gz CCCFXMRGSOFKIG-UHFFFAOYSA-N 0 0 315.377 2.308 50 30 DEEARN C=CCNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000010313793 401769201 /nfs/dbraw/zinc/76/92/01/401769201.db2.gz PCIZPHCBMULSRV-UHFFFAOYSA-N 0 0 316.382 2.403 50 30 DEEARN N#Cc1cccc(NC(=O)CCn2cnc3sccc3c2=O)c1 ZINC000011459740 401774089 /nfs/dbraw/zinc/77/40/89/401774089.db2.gz CYFCPDRHNLMGJN-UHFFFAOYSA-N 0 0 324.365 2.358 50 30 DEEARN CS(=O)(=O)c1cccc(C(=O)OCc2ccccc2C#N)c1 ZINC000011836313 401776797 /nfs/dbraw/zinc/77/67/97/401776797.db2.gz IENKWXGLVXVWKH-UHFFFAOYSA-N 0 0 315.350 2.319 50 30 DEEARN C[C@@H](Nc1ccc(CC#N)cc1)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012542939 401787780 /nfs/dbraw/zinc/78/77/80/401787780.db2.gz XMZMLWJECCSZAF-HZSPNIEDSA-N 0 0 301.390 2.189 50 30 DEEARN C=CCN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O ZINC000012614773 401788846 /nfs/dbraw/zinc/78/88/46/401788846.db2.gz FKKREYVFXNZNDT-UHFFFAOYSA-N 0 0 313.140 2.470 50 30 DEEARN COc1nccc(N(C)Cc2nc(-c3ccccn3)no2)c1C#N ZINC000077341269 401811004 /nfs/dbraw/zinc/81/10/04/401811004.db2.gz AAFSQCGHQVRHKE-UHFFFAOYSA-N 0 0 322.328 2.043 50 30 DEEARN N#Cc1ncn(-c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])n1 ZINC000014272175 401811238 /nfs/dbraw/zinc/81/12/38/401811238.db2.gz HWVZGJHLPIVUPP-UHFFFAOYSA-N 0 0 319.280 2.278 50 30 DEEARN C[C@@H]1CN(CCOCCOc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000016488661 401819715 /nfs/dbraw/zinc/81/97/15/401819715.db2.gz AEAPCTLHARUWHE-GASCZTMLSA-N 0 0 304.390 2.063 50 30 DEEARN N#Cc1ccnc(N2CCN(C(=O)c3cccc(F)c3)CC2)c1 ZINC000022898146 401826911 /nfs/dbraw/zinc/82/69/11/401826911.db2.gz OSLMNYNJOMFHNP-UHFFFAOYSA-N 0 0 310.332 2.055 50 30 DEEARN C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1C[C@@H](C)O[C@@H](C)C1 ZINC000026461317 401840929 /nfs/dbraw/zinc/84/09/29/401840929.db2.gz VDRQOSVOLXLPPT-ZNMIVQPWSA-N 0 0 307.438 2.169 50 30 DEEARN N#Cc1ccc(CN2CCN(Cc3nc(C4CC4)no3)CC2)cc1 ZINC000029455101 401856489 /nfs/dbraw/zinc/85/64/89/401856489.db2.gz AEKKUQXMOINAGX-UHFFFAOYSA-N 0 0 323.400 2.136 50 30 DEEARN CCNC(=O)c1cccc(NC(=O)COc2ccccc2C#N)c1 ZINC000014573196 401812165 /nfs/dbraw/zinc/81/21/65/401812165.db2.gz NFCUTJOCHRJVTR-UHFFFAOYSA-N 0 0 323.352 2.325 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccn2)CC1 ZINC000040474137 401925065 /nfs/dbraw/zinc/92/50/65/401925065.db2.gz LJLBZCQRRAUODR-UHFFFAOYSA-N 0 0 323.356 2.184 50 30 DEEARN COc1cc(C#N)ccc1OCCOc1c(C)nn(C)c1C ZINC000089512263 401950771 /nfs/dbraw/zinc/95/07/71/401950771.db2.gz HUARKWYRZHGSES-UHFFFAOYSA-N 0 0 301.346 2.375 50 30 DEEARN N#Cc1ccccc1N1CCCN(C(=O)C[C@H]2CCCO2)CC1 ZINC000046850645 401974384 /nfs/dbraw/zinc/97/43/84/401974384.db2.gz KLXXQGYOKBZZQC-MRXNPFEDSA-N 0 0 313.401 2.166 50 30 DEEARN CCN(CC)C(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1 ZINC000048041703 401992292 /nfs/dbraw/zinc/99/22/92/401992292.db2.gz IRAUDVQMRIOLME-UHFFFAOYSA-N 0 0 318.396 2.277 50 30 DEEARN O=C(Cc1ccc2c(c1)OCO2)Nc1n[nH]c(-c2ccccn2)n1 ZINC000050173001 402026003 /nfs/dbraw/zinc/02/60/03/402026003.db2.gz JZQULVRSLWUXPH-UHFFFAOYSA-N 0 0 323.312 2.426 50 30 DEEARN CC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC#N)C(C)C)c1 ZINC000095966510 402037845 /nfs/dbraw/zinc/03/78/45/402037845.db2.gz WXXWVOHPCNIVGR-UHFFFAOYSA-N 0 0 314.794 2.465 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@H]2CCC[C@@H]21 ZINC000053380581 402055507 /nfs/dbraw/zinc/05/55/07/402055507.db2.gz BVCRBTMONBALJX-RCBQFDQVSA-N 0 0 300.358 2.105 50 30 DEEARN C[C@@H](CC#N)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000053610147 402057971 /nfs/dbraw/zinc/05/79/71/402057971.db2.gz QPSRAOOPUPAAEM-ZDUSSCGKSA-N 0 0 305.809 2.329 50 30 DEEARN N#Cc1cccc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1 ZINC000096098963 402058269 /nfs/dbraw/zinc/05/82/69/402058269.db2.gz RRZUVUFDVCRWND-UHFFFAOYSA-N 0 0 308.263 2.204 50 30 DEEARN C=CCN1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1 ZINC000055069396 402075625 /nfs/dbraw/zinc/07/56/25/402075625.db2.gz SCSQRQSOPRJXIL-UHFFFAOYSA-N 0 0 318.417 2.428 50 30 DEEARN COc1ccc(Br)cc1CC(=O)NC(C)(C)C#N ZINC000096426458 402084321 /nfs/dbraw/zinc/08/43/21/402084321.db2.gz WNPOOXSBLYTIRJ-UHFFFAOYSA-N 0 0 311.179 2.419 50 30 DEEARN C[C@@H]1CN=C(N2CCN(Cc3cccc(C#N)c3)CC2)S1 ZINC000096449198 402089682 /nfs/dbraw/zinc/08/96/82/402089682.db2.gz ZPKPWNUKAASWFE-CYBMUJFWSA-N 0 0 300.431 2.167 50 30 DEEARN CN(CCCc1[nH]nc(N)c1C#N)c1ccc(C#N)c(Cl)c1 ZINC000096453241 402090786 /nfs/dbraw/zinc/09/07/86/402090786.db2.gz ROYPLDWBVQCWLD-UHFFFAOYSA-N 0 0 314.780 2.458 50 30 DEEARN COc1ccc(CC(=O)NC2(C#N)CCOCC2)c(Cl)c1 ZINC000096472819 402092914 /nfs/dbraw/zinc/09/29/14/402092914.db2.gz UHBKIVKZWJJOHJ-UHFFFAOYSA-N 0 0 308.765 2.080 50 30 DEEARN N#Cc1ccc(N2C[C@H]3OCCN(Cc4ccccc4)[C@H]3C2)nc1 ZINC000096469733 402093084 /nfs/dbraw/zinc/09/30/84/402093084.db2.gz TZJZMUHFRLOCKJ-ZWKOTPCHSA-N 0 0 320.396 2.043 50 30 DEEARN CNC(=O)CCCN(C)Cc1ccc(C#N)cc1Br ZINC000097047178 402102558 /nfs/dbraw/zinc/10/25/58/402102558.db2.gz PCJWSYQKVAWUAK-UHFFFAOYSA-N 0 0 324.222 2.279 50 30 DEEARN Cc1nscc1C(=O)N(C)CCOc1cccc(C#N)c1 ZINC000097080422 402104649 /nfs/dbraw/zinc/10/46/49/402104649.db2.gz VHERRWAJPCGVJH-UHFFFAOYSA-N 0 0 301.371 2.474 50 30 DEEARN C=CCN(CC(=O)Nc1cc(C)no1)Cc1cccc(C#N)c1 ZINC000063300347 402112372 /nfs/dbraw/zinc/11/23/72/402112372.db2.gz FXRMXYFECLUDNF-UHFFFAOYSA-N 0 0 310.357 2.481 50 30 DEEARN CN1c2ccccc2S/C1=C/C(=O)C[C@@H]1CCS(=O)(=O)C1 ZINC000100268057 402140657 /nfs/dbraw/zinc/14/06/57/402140657.db2.gz WEDPLPVXKOIWTO-ZRRZQRFHSA-N 0 0 323.439 2.464 50 30 DEEARN O=C1NC(=Cc2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000100671378 402142158 /nfs/dbraw/zinc/14/21/58/402142158.db2.gz XTQNRYWCRVIUTO-GKYFZLPGSA-N 0 0 304.349 2.400 50 30 DEEARN CC(Nc1ccc(C(=O)N(C)C)cc1)=C1C(=O)C=C(C)OC1=O ZINC000101638629 402152083 /nfs/dbraw/zinc/15/20/83/402152083.db2.gz LYEJZCGFSMZDNM-RVDMUPIBSA-N 0 0 314.341 2.104 50 30 DEEARN CC(=O)C(=C1CCCCN1)S(=O)(=O)c1ccc(C)cc1F ZINC000067340883 402156623 /nfs/dbraw/zinc/15/66/23/402156623.db2.gz XQJUPTXQYRNUIP-SQFISAMPSA-N 0 0 311.378 2.482 50 30 DEEARN CCSCCC(=O)[C@H](C#N)C(=O)NCc1ccc(C)cc1 ZINC000102752356 402171589 /nfs/dbraw/zinc/17/15/89/402171589.db2.gz ZOWMCDRFPRLBAQ-AWEZNQCLSA-N 0 0 304.415 2.463 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)CCCC(=O)c1ccc(Cl)cc1 ZINC000102750755 402171714 /nfs/dbraw/zinc/17/17/14/402171714.db2.gz VSPGTLKIFFLEQG-GFCCVEGCSA-N 0 0 306.749 2.148 50 30 DEEARN C[C@H]1CN(C(=O)CNc2ccc(Cl)c(C#N)c2)C[C@H](C)O1 ZINC000125263229 402222092 /nfs/dbraw/zinc/22/20/92/402222092.db2.gz NOMWYLXIYGTKGX-QWRGUYRKSA-N 0 0 307.781 2.259 50 30 DEEARN C#CCN1CCCC[C@H]1C(=O)Nc1cc(OC)c(OC)cc1C ZINC000069432433 402223633 /nfs/dbraw/zinc/22/36/33/402223633.db2.gz SSNCTJDEIFKFES-HNNXBMFYSA-N 0 0 316.401 2.438 50 30 DEEARN C=CCCO[C@@H](C)C(=O)OC[C@@H]1CCCN1c1ccc(C)nn1 ZINC000107139032 402226629 /nfs/dbraw/zinc/22/66/29/402226629.db2.gz LYOZGSXOBQHEQH-GJZGRUSLSA-N 0 0 319.405 2.278 50 30 DEEARN C=C(Br)CN1C(=O)N[C@@](C)(c2cccs2)C1=O ZINC000069657684 402236822 /nfs/dbraw/zinc/23/68/22/402236822.db2.gz RCDGZWXKMYEIFV-NSHDSACASA-N 0 0 315.192 2.424 50 30 DEEARN Cc1cnn([C@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)c1 ZINC000069707411 402240801 /nfs/dbraw/zinc/24/08/01/402240801.db2.gz CJIQXERBGRDNQX-HNNXBMFYSA-N 0 0 309.373 2.244 50 30 DEEARN C[C@@H]1C[C@@H](C)CN(C(=O)Cn2cc(C#N)c(=O)c3ccccc32)C1 ZINC000069741547 402242527 /nfs/dbraw/zinc/24/25/27/402242527.db2.gz HSECFIWYSWNCDP-ZIAGYGMSSA-N 0 0 323.396 2.378 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1Cn1cccn1 ZINC000070005368 402254020 /nfs/dbraw/zinc/25/40/20/402254020.db2.gz VANNRXRERBGZOL-GDBMZVCRSA-N 0 0 324.384 2.213 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N(C)C)cn1 ZINC000068806938 402205843 /nfs/dbraw/zinc/20/58/43/402205843.db2.gz SVGFHSAOBRBLQM-GFCCVEGCSA-N 0 0 310.357 2.425 50 30 DEEARN CCO[C@@H]1CCCN(C(=O)[C@@H](C)Oc2ccccc2C#N)C1 ZINC000071825617 402283418 /nfs/dbraw/zinc/28/34/18/402283418.db2.gz ZDDHDQATYRSKED-UKRRQHHQSA-N 0 0 302.374 2.353 50 30 DEEARN N#CC1(C(=O)NCc2nnc(-c3ccc(F)cc3)[nH]2)CCCC1 ZINC000071858728 402289656 /nfs/dbraw/zinc/28/96/56/402289656.db2.gz YXIHBVFMSYBYEI-UHFFFAOYSA-N 0 0 313.336 2.311 50 30 DEEARN Cc1cncnc1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 ZINC000219620860 402299022 /nfs/dbraw/zinc/29/90/22/402299022.db2.gz FZKOLJKQQCPAQW-UHFFFAOYSA-N 0 0 307.357 2.072 50 30 DEEARN COc1nccc(N[C@@H](c2ccccn2)[C@H]2C[C@H](O)C2)c1C#N ZINC000222521044 402307412 /nfs/dbraw/zinc/30/74/12/402307412.db2.gz CZZNLPSFIRWQQR-BFQNTYOBSA-N 0 0 310.357 2.281 50 30 DEEARN CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000176836617 402341620 /nfs/dbraw/zinc/34/16/20/402341620.db2.gz PIDBPZMILFATCA-CYBMUJFWSA-N 0 0 302.378 2.447 50 30 DEEARN CCO[C@H]1CCCN([C@@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000229862164 402345465 /nfs/dbraw/zinc/34/54/65/402345465.db2.gz VNZOOXNRVODOMR-JKSUJKDBSA-N 0 0 302.374 2.273 50 30 DEEARN Cc1cc(C)c(N2CC[C@@H](NC(=O)C(C)(C)C#N)C2=O)c(C)c1 ZINC000189930432 402567536 /nfs/dbraw/zinc/56/75/36/402567536.db2.gz WQWPUPNFDDKCLP-CQSZACIVSA-N 0 0 313.401 2.383 50 30 DEEARN CC[C@@H](Nc1cccc(C#N)n1)c1cccc(S(N)(=O)=O)c1 ZINC000170692606 402515016 /nfs/dbraw/zinc/51/50/16/402515016.db2.gz OENJTOZEKYAFIJ-CQSZACIVSA-N 0 0 316.386 2.164 50 30 DEEARN N#Cc1ccc(CN(CC(F)(F)F)C(=O)[C@H]2CCOC2)cc1 ZINC000247660315 402573883 /nfs/dbraw/zinc/57/38/83/402573883.db2.gz SAHNKGNAAZZARS-ZDUSSCGKSA-N 0 0 312.291 2.486 50 30 DEEARN CNC(=S)NN=Cc1c(C)nn(Cc2ccccc2)c1Cl ZINC000254379792 402670963 /nfs/dbraw/zinc/67/09/63/402670963.db2.gz XDFDVVUWKLFDEY-UHFFFAOYSA-N 0 0 321.837 2.321 50 30 DEEARN C[C@@H](Oc1cccc(Br)c1)C(=O)N(CC#N)CC#N ZINC000173372929 402694570 /nfs/dbraw/zinc/69/45/70/402694570.db2.gz JIMBINPLCZBOSU-SNVBAGLBSA-N 0 0 322.162 2.092 50 30 DEEARN CO[C@@H]1CN(C(=O)[C@H](C#N)Cc2ccc(C#N)cc2)CC[C@H]1C ZINC000281201227 403060736 /nfs/dbraw/zinc/06/07/36/403060736.db2.gz MDNWXWGVFGMVGR-XOKHGSTOSA-N 0 0 311.385 2.124 50 30 DEEARN C#C[C@@H](C)NC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000287877718 403683904 /nfs/dbraw/zinc/68/39/04/403683904.db2.gz NIKCHPGHYAWZAU-SNVBAGLBSA-N 0 0 313.806 2.030 50 30 DEEARN Cc1nnc(CC(=O)NCc2ccnc(N3CCCCC3)c2)o1 ZINC000328906464 404171294 /nfs/dbraw/zinc/17/12/94/404171294.db2.gz KTPIPEVFQOEHRC-UHFFFAOYSA-N 0 0 315.377 2.463 50 30 DEEARN O=C(NCC[C@@H]1CCOC1)N1CCC[C@](O)(C(F)(F)F)CC1 ZINC000329534756 404368584 /nfs/dbraw/zinc/36/85/84/404368584.db2.gz KZWCSXXHJYBOFM-DGCLKSJQSA-N 0 0 324.343 2.106 50 30 DEEARN CC1(C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N ZINC000585114842 405868118 /nfs/dbraw/zinc/86/81/18/405868118.db2.gz CELQWKLVZGAUGW-UHFFFAOYSA-N 0 0 309.347 2.030 50 30 DEEARN C#C[C@@H]1COCCN1C(=O)Cc1c[nH]c2cccc(Cl)c12 ZINC000491665880 406658294 /nfs/dbraw/zinc/65/82/94/406658294.db2.gz PRBNEPOMGUSUAQ-GFCCVEGCSA-N 0 0 302.761 2.224 50 30 DEEARN COc1ccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@H](C)C2)cc1 ZINC000130547839 196089267 /nfs/dbraw/zinc/08/92/67/196089267.db2.gz VDPUEEDXELYTGH-WFASDCNBSA-N 0 0 308.403 2.446 50 30 DEEARN Cc1noc(CCCNC(=O)N2CCC[C@H](C(F)(F)F)C2)n1 ZINC000330493016 226010696 /nfs/dbraw/zinc/01/06/96/226010696.db2.gz QFJIVJJURYTORJ-JTQLQIEISA-N 0 0 320.315 2.499 50 30 DEEARN CC(C)CNC(=O)[C@H](C#N)C(=O)C[C@H]1OCCc2ccccc21 ZINC000101162111 424846659 /nfs/dbraw/zinc/84/66/59/424846659.db2.gz WLENWNPGCSOTLV-NVXWUHKLSA-N 0 0 314.385 2.172 50 30 DEEARN COc1cccc(NC(=O)[C@H](C#N)C(=O)c2cc(C3CC3)[nH]n2)c1 ZINC000103503687 424848393 /nfs/dbraw/zinc/84/83/93/424848393.db2.gz DBJYLUYVAGGQTA-CYBMUJFWSA-N 0 0 324.340 2.257 50 30 DEEARN N#C[C@H](C(=O)COC1CCCC1)C(=O)Nc1ccc(F)cc1 ZINC000103501899 424848750 /nfs/dbraw/zinc/84/87/50/424848750.db2.gz IHSDJIKYKGKFLA-CQSZACIVSA-N 0 0 304.321 2.432 50 30 DEEARN N#CC(C(=O)NC1CCCCC1)C(=O)[C@@H]1CC1(Cl)Cl ZINC000105262062 424849326 /nfs/dbraw/zinc/84/93/26/424849326.db2.gz QSLFFTDATZOXQE-ZJUUUORDSA-N 0 0 303.189 2.338 50 30 DEEARN C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000001216633 275426710 /nfs/dbraw/zinc/42/67/10/275426710.db2.gz YZYOAXFITJJITM-KHPPLWFESA-N 0 0 302.380 2.396 50 30 DEEARN CC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2[C@H]1c1ccco1 ZINC000005347996 276934520 /nfs/dbraw/zinc/93/45/20/276934520.db2.gz IXUYGVZKBHWTFD-ZDUSSCGKSA-N 0 0 310.313 2.413 50 30 DEEARN CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C#N)C1 ZINC000035287452 277187790 /nfs/dbraw/zinc/18/77/90/277187790.db2.gz KSXCMLBJAMFZEZ-NSHDSACASA-N 0 0 311.382 2.366 50 30 DEEARN CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccccn1)O2 ZINC000005054778 288491721 /nfs/dbraw/zinc/49/17/21/288491721.db2.gz IPNKUMLEOVIXCR-DTJGQCLQSA-N 0 0 321.340 2.446 50 30 DEEARN NC1=C([N+](=O)[O-])[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)O1 ZINC000000481893 295209589 /nfs/dbraw/zinc/20/95/89/295209589.db2.gz LJEABRNOCLBOFA-GFCCVEGCSA-N 0 0 304.277 2.351 50 30 DEEARN N#C[C@@H]1[C@@H](C#N)N2CCCN2[C@@H]1c1ccc(Br)cc1 ZINC000019172023 303164535 /nfs/dbraw/zinc/16/45/35/303164535.db2.gz MHPZYQNZVBZTQQ-MGPQQGTHSA-N 0 0 317.190 2.458 50 30 DEEARN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](NC(=O)CC#N)C[C@@H]2C1 ZINC000497277680 333230660 /nfs/dbraw/zinc/23/06/60/333230660.db2.gz BFUAJKUEUGLULL-YNEHKIRRSA-N 0 0 307.394 2.052 50 30 DEEARN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](NC(=O)CC#N)C[C@@H]2C1 ZINC000497277679 333230704 /nfs/dbraw/zinc/23/07/04/333230704.db2.gz BFUAJKUEUGLULL-XQQFMLRXSA-N 0 0 307.394 2.052 50 30 DEEARN O=C(CC1=C(c2ccccc2)CCC1=O)NCCc1cn[nH]c1 ZINC000217176734 333390150 /nfs/dbraw/zinc/39/01/50/333390150.db2.gz AOVXEVOZHLNJNW-UHFFFAOYSA-N 0 0 309.369 2.275 50 30 DEEARN C=C(C)[C@@H](NC(=O)N1CC(=O)N(CC)C1)c1ccc(F)c(F)c1 ZINC000190094118 336259065 /nfs/dbraw/zinc/25/90/65/336259065.db2.gz BRFDMGQWUYCPIJ-OAHLLOKOSA-N 0 0 323.343 2.413 50 30 DEEARN C=CCN(C(=O)c1cn(C[C@H]2CCOC2)nn1)c1ccccc1 ZINC000529405456 340754448 /nfs/dbraw/zinc/75/44/48/340754448.db2.gz XULJNLDKSPLHDG-CQSZACIVSA-N 0 0 312.373 2.147 50 30 DEEARN COC(=O)c1occc1CN1CCC[C@@]2(CCCCO2)[C@H]1C#N ZINC000240786049 534382074 /nfs/dbraw/zinc/38/20/74/534382074.db2.gz HZVVDEOCMUJFDU-PBHICJAKSA-N 0 0 318.373 2.493 50 30 DEEARN C=CCNC(=O)CSc1nncn1-c1ccccc1CC ZINC000024449085 518899253 /nfs/dbraw/zinc/89/92/53/518899253.db2.gz PJFVQDUKUMPVJB-UHFFFAOYSA-N 0 0 302.403 2.224 50 30 DEEARN C=CCNC(=O)NC[C@@H](O)COc1cccc(Cl)c1Cl ZINC000065609372 518909326 /nfs/dbraw/zinc/90/93/26/518909326.db2.gz TZKPNZLPSPNOOY-SECBINFHSA-N 0 0 319.188 2.218 50 30 DEEARN COc1ccc(-c2cc(C(=O)N3CCC[C@H](C#N)C3)[nH]n2)cc1 ZINC000091625887 523093253 /nfs/dbraw/zinc/09/32/53/523093253.db2.gz CDQSUAXVLAUUPS-GFCCVEGCSA-N 0 0 310.357 2.461 50 30 DEEARN COc1ccc(Cl)cc1C(=O)ONC(=N)c1ccccn1 ZINC000018173078 524199018 /nfs/dbraw/zinc/19/90/18/524199018.db2.gz ZDTNLHGCWPFCJW-UHFFFAOYSA-N 0 0 305.721 2.221 50 30 DEEARN C[C@H](C#N)CN(C)C(=O)[C@H](c1ccccc1)N1CCSCC1 ZINC000065523111 525918176 /nfs/dbraw/zinc/91/81/76/525918176.db2.gz CDWUXAQWXVSRCK-ZBFHGGJFSA-N 0 0 317.458 2.395 50 30 DEEARN NC(=NOCC(=O)N1CCCCCC1)c1ccc(F)c(F)c1 ZINC000084339170 526804249 /nfs/dbraw/zinc/80/42/49/526804249.db2.gz ULLJNVPOXOAFCI-UHFFFAOYSA-N 0 0 311.332 2.004 50 30 DEEARN N=C(NOC(=O)COc1ccc2ccccc2c1)c1ccncc1 ZINC000013598907 526809565 /nfs/dbraw/zinc/80/95/65/526809565.db2.gz OSSPALIVGARIJV-UHFFFAOYSA-N 0 0 321.336 2.477 50 30 DEEARN N=C(NOC(=O)c1cccc(Cl)c1)c1ccc2nonc2c1 ZINC000004361997 526811288 /nfs/dbraw/zinc/81/12/88/526811288.db2.gz LXHBVUFDBMTCEZ-UHFFFAOYSA-N 0 0 316.704 2.354 50 30 DEEARN C=C(Cl)CN1CCN(Cc2nc([C@@H](C)OCC)no2)CC1 ZINC000075916678 526886928 /nfs/dbraw/zinc/88/69/28/526886928.db2.gz BLXVOOAWEYCFON-GFCCVEGCSA-N 0 0 314.817 2.037 50 30 DEEARN C#CCN(Cc1ncc(-c2ccccc2)o1)S(=O)(=O)CC ZINC000194662834 526912324 /nfs/dbraw/zinc/91/23/24/526912324.db2.gz YLKNXYUNPVGGEP-UHFFFAOYSA-N 0 0 304.371 2.127 50 30 DEEARN CCOc1ccc(NC(=O)N[C@H]2CC[C@H](O)CC2)cc1C#N ZINC000243901847 528537069 /nfs/dbraw/zinc/53/70/69/528537069.db2.gz BETLLTJRCAITQX-MQMHXKEQSA-N 0 0 303.362 2.382 50 30 DEEARN CC(C)[C@H](C(=O)N1CCN(C(=O)CC#N)CC1)c1ccccc1 ZINC000288144028 528911767 /nfs/dbraw/zinc/91/17/67/528911767.db2.gz NRFMVJMMMBTKJH-KRWDZBQOSA-N 0 0 313.401 2.011 50 30 DEEARN CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1F ZINC000252477332 529147058 /nfs/dbraw/zinc/14/70/58/529147058.db2.gz MFQXQMJAFBNILM-RWMBFGLXSA-N 0 0 306.312 2.302 50 30 DEEARN C[C@@]1(O)CCCN(C(=O)NCCOc2ccc(C#N)cc2)CC1 ZINC000328588289 563929719 /nfs/dbraw/zinc/92/97/19/563929719.db2.gz AYNGDXWGJGVPMT-QGZVFWFLSA-N 0 0 317.389 2.088 50 30 DEEARN Nc1ncnc(N=NCc2ccc(OC(F)F)cc2)c1[N+](=O)[O-] ZINC000263625963 640447885 /nfs/dbraw/zinc/44/78/85/640447885.db2.gz UJVQPRMBQSGFQV-UHFFFAOYSA-N 0 0 324.247 2.014 50 30 DEEARN C=CCNC(=O)C(C#N)=C(O)C=Cc1cn(C)c2ccccc12 ZINC000104224254 684059073 /nfs/dbraw/zinc/05/90/73/684059073.db2.gz REKGGQIZIWAPTI-WHLNPGIBSA-N 0 0 307.353 2.203 50 30 DEEARN COc1cccc(NC(=S)NN=Cc2ccc(O)cc2O)c1 ZINC000254517508 685197926 /nfs/dbraw/zinc/19/79/26/685197926.db2.gz BCNDCDRYHDXCMC-UHFFFAOYSA-N 0 0 317.370 2.427 50 30 DEEARN C=C(C)C[C@H](C)C(=O)N[C@@H]1C[C@H](C(=O)OC(C)(C)C)C[C@@H]1O ZINC000585126932 790318663 /nfs/dbraw/zinc/31/86/63/790318663.db2.gz LSHDXNMIEBOCNF-FQUUOJAGSA-N 0 0 311.422 2.186 50 30 DEEARN C=CCOc1ccccc1C(=O)N1CC[C@H](c2cc(=O)[nH][nH]2)C1 ZINC000585130264 790324495 /nfs/dbraw/zinc/32/44/95/790324495.db2.gz LRWAUDNHLKOWMY-LBPRGKRZSA-N 0 0 313.357 2.310 50 30 DEEARN C[C@H](O)c1nc2cc(NC(=O)c3cc(C#N)cn3C)ccc2[nH]1 ZINC000952872363 792791130 /nfs/dbraw/zinc/79/11/30/792791130.db2.gz MKCHVNBZIZJFBO-VIFPVBQESA-N 0 0 309.329 2.079 50 30 DEEARN CN(C)c1cc(C(F)(F)F)nc(NCc2cncc(C#N)c2)n1 ZINC000952993159 792854859 /nfs/dbraw/zinc/85/48/59/792854859.db2.gz LUONBWGPDZUKNS-UHFFFAOYSA-N 0 0 322.294 2.440 50 30 DEEARN CCC#CCN1CCCN(C(=O)c2c(C)nn(CC)c2C)CC1 ZINC001529161238 1070892876 /nfs/dbraw/zinc/89/28/76/1070892876.db2.gz DSAIXKYURQKRST-UHFFFAOYSA-N 0 0 316.449 2.081 50 30 DEEARN CCOC(=O)C(Cl)N=Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000095696871 185383126 /nfs/dbraw/zinc/38/31/26/185383126.db2.gz IGYCEGYJFMGCFG-GXDHUFHOSA-N 0 0 301.686 2.131 50 30 DEEARN COC(=O)[C@H](NC[C@H]1Cc2ccccc2O1)c1cccc(C#N)c1 ZINC000083030134 185211836 /nfs/dbraw/zinc/21/18/36/185211836.db2.gz IPWCLJXYCTUCPE-SJLPKXTDSA-N 0 0 322.364 2.366 50 30 DEEARN Cc1nc(C)c(C(=O)C=Cc2cnn(-c3ccccc3)c2)c(=O)[nH]1 ZINC000096998039 185395853 /nfs/dbraw/zinc/39/58/53/185395853.db2.gz ILYGXMPUVQPDOF-HJWRWDBZSA-N 0 0 320.352 2.469 50 30 DEEARN N#C[C@H](NC(=O)c1csc(-c2ccoc2)n1)[C@@H]1CCOC1 ZINC000095394066 185352233 /nfs/dbraw/zinc/35/22/33/185352233.db2.gz OCVUOZHKYIPWAO-KOLCDFICSA-N 0 0 303.343 2.062 50 30 DEEARN C[C@H](NC(=O)NCCn1cc(C#N)cn1)[C@@H](C)c1ccccc1 ZINC000095406224 185356060 /nfs/dbraw/zinc/35/60/60/185356060.db2.gz VMWNQCGKBKZXHF-KGLIPLIRSA-N 0 0 311.389 2.246 50 30 DEEARN N#Cc1cc(COC(=O)c2ccc(-n3ccnc3)cc2)ccn1 ZINC000095463444 185371270 /nfs/dbraw/zinc/37/12/70/185371270.db2.gz YGRSGTMJAMDKSE-UHFFFAOYSA-N 0 0 304.309 2.496 50 30 DEEARN CC(C)OC[C@H](O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 ZINC000097021849 185398395 /nfs/dbraw/zinc/39/83/95/185398395.db2.gz IJLNPFAYOKWALX-CYBMUJFWSA-N 0 0 320.776 2.312 50 30 DEEARN C[C@](O)(CNC(=O)c1ccc(C#N)cn1)c1ccccc1Cl ZINC000097143391 185415315 /nfs/dbraw/zinc/41/53/15/185415315.db2.gz PHSRODVGDHMWTN-INIZCTEOSA-N 0 0 315.760 2.244 50 30 DEEARN C#CCNC(=O)c1c(C)c2cc(Br)ccc2oc1=O ZINC000084067722 539392176 /nfs/dbraw/zinc/39/21/76/539392176.db2.gz CBXMEYWVDMFXKT-UHFFFAOYSA-N 0 0 320.142 2.227 50 30 DEEARN C#CCOc1cc(F)ccc1NC(=O)N[C@@](C)(CO)C1CC1 ZINC000084640202 539397638 /nfs/dbraw/zinc/39/76/38/539397638.db2.gz TZGYIIXEKSKKNV-INIZCTEOSA-N 0 0 306.337 2.120 50 30 DEEARN Cc1cc(CN2CCN(c3cccc(F)c3C#N)CC2)no1 ZINC000071845365 191031018 /nfs/dbraw/zinc/03/10/18/191031018.db2.gz LYWQMPSVZJPAQG-UHFFFAOYSA-N 0 0 300.337 2.316 50 30 DEEARN N#Cc1cc(NC(=O)C(=O)NC[C@@H]2CC=CCC2)ccc1F ZINC000072254848 191088151 /nfs/dbraw/zinc/08/81/51/191088151.db2.gz IKXJHPLSVKUNIK-LLVKDONJSA-N 0 0 301.321 2.108 50 30 DEEARN COc1ccc(/C=N/n2cnnc2)cc1COc1ccccn1 ZINC000000533976 180816061 /nfs/dbraw/zinc/81/60/61/180816061.db2.gz IZMKRCAFUQTMCN-AWQFTUOYSA-N 0 0 309.329 2.143 50 30 DEEARN COc1ccccc1CN1CCc2c1n1ncc(C#N)c1nc2C ZINC000001396345 180860890 /nfs/dbraw/zinc/86/08/90/180860890.db2.gz CGPHMEYICXYJGE-UHFFFAOYSA-N 0 0 319.368 2.481 50 30 DEEARN CC/N=C1/S/C(=C2/c3ccccc3N(C)C2=O)C(=O)N1CC ZINC000002702279 180947871 /nfs/dbraw/zinc/94/78/71/180947871.db2.gz HRXBOUPAZPDOGM-XKALYWTKSA-N 0 0 315.398 2.345 50 30 DEEARN CCOc1ccccc1/C=N/NS(=O)(=O)c1ccccc1 ZINC000003526593 181030247 /nfs/dbraw/zinc/03/02/47/181030247.db2.gz DJUNJXGNYIISCZ-FOWTUZBSSA-N 0 0 304.371 2.398 50 30 DEEARN NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1 ZINC000004261056 181089355 /nfs/dbraw/zinc/08/93/55/181089355.db2.gz PSTQNBFRHQQSRU-GIJQJNRQSA-N 0 0 317.345 2.212 50 30 DEEARN N=C(NOC(=O)Nc1ccccc1)[C@@H]1COc2ccccc2O1 ZINC000004361895 181102640 /nfs/dbraw/zinc/10/26/40/181102640.db2.gz LPGNDHZNBMPAEY-AWEZNQCLSA-N 0 0 313.313 2.347 50 30 DEEARN N=C1NNC(=N)C1=NNc1ccc(Cl)c(C(F)(F)F)c1 ZINC000004477409 181112274 /nfs/dbraw/zinc/11/22/74/181112274.db2.gz FGQUTFXNNJWKNA-UHFFFAOYSA-N 0 0 304.663 2.189 50 30 DEEARN C=CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cc1 ZINC000004498394 181115995 /nfs/dbraw/zinc/11/59/95/181115995.db2.gz CUYVUKNXPRMUFB-CYBMUJFWSA-N 0 0 302.374 2.447 50 30 DEEARN C=CCNC(=O)COc1nc(C)nc2onc(-c3ccccc3)c21 ZINC000065024612 354677734 /nfs/dbraw/zinc/67/77/34/354677734.db2.gz MGNKRICHJOYHMW-UHFFFAOYSA-N 0 0 324.340 2.274 50 30 DEEARN NC1=C(c2ccccc2)C(=O)CN1c1ccc2c(c1)OCCO2 ZINC000004857797 181164602 /nfs/dbraw/zinc/16/46/02/181164602.db2.gz MKTDFDZBBKSTIH-UHFFFAOYSA-N 0 0 308.337 2.174 50 30 DEEARN COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])c(OC)c1 ZINC000004947425 181178234 /nfs/dbraw/zinc/17/82/34/181178234.db2.gz DYSQLYVZGCCSEQ-SXGWCWSVSA-N 0 0 302.290 2.453 50 30 DEEARN N#CCc1ccc(NC(=O)CCOc2ccccc2C(N)=O)cc1 ZINC000079020535 355291847 /nfs/dbraw/zinc/29/18/47/355291847.db2.gz FSYLTPSZQQDEOD-UHFFFAOYSA-N 0 0 323.352 2.259 50 30 DEEARN C#CC[C@@H](OC(=O)c1cc(N2CCNC2=O)ccc1F)C1CC1 ZINC000079024030 355292387 /nfs/dbraw/zinc/29/23/87/355292387.db2.gz VWMZETQBRWYLGK-OAHLLOKOSA-N 0 0 316.332 2.314 50 30 DEEARN CC(C)n1cc(C#N)c(NC(=O)Cc2cccc([N+](=O)[O-])c2)n1 ZINC000084633147 355484776 /nfs/dbraw/zinc/48/47/76/355484776.db2.gz MXBPABIHWOTWQP-UHFFFAOYSA-N 0 0 313.317 2.425 50 30 DEEARN COc1cc(C=O)ccc1OCC(=O)Nc1ccc(C#N)cc1 ZINC000005063793 181199084 /nfs/dbraw/zinc/19/90/84/181199084.db2.gz JZTKPXQQJWOIGW-UHFFFAOYSA-N 0 0 310.309 2.397 50 30 DEEARN Cc1ccn(Cc2nc(Cc3ccc(F)cc3)no2)c(=O)c1C#N ZINC000097094720 355701100 /nfs/dbraw/zinc/70/11/00/355701100.db2.gz SFEFAWUKMPJISM-UHFFFAOYSA-N 0 0 324.315 2.190 50 30 DEEARN CC[C@@H](C)[C@H](NCc1ccc(C#N)cc1Br)C(N)=O ZINC000097233197 355703206 /nfs/dbraw/zinc/70/32/06/355703206.db2.gz ASWNDUDPWDQHST-RNCFNFMXSA-N 0 0 324.222 2.310 50 30 DEEARN CCCNC(=O)NC(=O)CSc1nc(C)c(C)c(C)c1C#N ZINC000005172508 181212818 /nfs/dbraw/zinc/21/28/18/181212818.db2.gz JRTCVYKIIXOGLI-UHFFFAOYSA-N 0 0 320.418 2.206 50 30 DEEARN C=CCNC(=S)N=NCc1cc(OC)c(OC)cc1OC ZINC000005236822 181219736 /nfs/dbraw/zinc/21/97/36/181219736.db2.gz OSZQJQQQAMNXCU-SXGWCWSVSA-N 0 0 309.391 2.108 50 30 DEEARN C#CCOc1ccc(F)cc1NC(=O)Nc1cc(OC)n(C)n1 ZINC000170599777 355988000 /nfs/dbraw/zinc/98/80/00/355988000.db2.gz NSAQVSUVWWZWEM-UHFFFAOYSA-N 0 0 318.308 2.224 50 30 DEEARN C[C@@H](OC(=O)C(F)(F)F)C(=O)N(CCC#N)c1ccccc1 ZINC000170616574 355990051 /nfs/dbraw/zinc/99/00/51/355990051.db2.gz RAQLYJMBSKBIFZ-SNVBAGLBSA-N 0 0 314.263 2.427 50 30 DEEARN C=C(C)CNC(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000163278365 355973212 /nfs/dbraw/zinc/97/32/12/355973212.db2.gz ZDAAINIOTWFMJW-CQSZACIVSA-N 0 0 303.406 2.460 50 30 DEEARN O=C(NCC#CCNC(=O)C1=CCCCC1)C1=CCCCC1 ZINC000195573643 356258901 /nfs/dbraw/zinc/25/89/01/356258901.db2.gz HSOIBNYIROJXCH-UHFFFAOYSA-N 0 0 300.402 2.223 50 30 DEEARN COc1cc(OC)cc([C@H](c2c(C)[nH][nH]c2=O)C(C#N)C#N)c1 ZINC000005611750 181263611 /nfs/dbraw/zinc/26/36/11/181263611.db2.gz SBVSOAVADOBQRC-HNNXBMFYSA-N 0 0 312.329 2.236 50 30 biogenic,in-vitro DEEARN COc1cc(N2CCN(c3ccc(C#N)nc3)CC2)ccc1F ZINC000242273770 202470299 /nfs/dbraw/zinc/47/02/99/202470299.db2.gz YFSVEWJVHWUDOD-UHFFFAOYSA-N 0 0 312.348 2.428 50 30 DEEARN N#Cc1cnc(NCC2(c3ccccc3)CCOCC2)nc1N ZINC000670436357 540933378 /nfs/dbraw/zinc/93/33/78/540933378.db2.gz FIMQSICPDMUWOJ-UHFFFAOYSA-N 0 0 309.373 2.091 50 30 DEEARN C=CCC(O)(CC=C)CNC(=O)c1cnc(-c2ccccn2)nc1 ZINC000670440570 540934038 /nfs/dbraw/zinc/93/40/38/540934038.db2.gz SCCWYFJAYJIUQX-UHFFFAOYSA-N 0 0 324.384 2.152 50 30 DEEARN C[C@@]1(C#N)CCCN(C(=O)c2ccccc2N2CCOCC2)C1 ZINC000670444886 540934533 /nfs/dbraw/zinc/93/45/33/540934533.db2.gz 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/nfs/dbraw/zinc/74/45/00/181744500.db2.gz WPMSOPWMRZANNP-AWEZNQCLSA-N 0 0 309.439 2.249 50 30 DEEARN COC(=O)[C@H]1C([O-])=C(C=[NH+]Cc2ccccc2)C(=O)CC1(C)C ZINC000100318914 284311381 /nfs/dbraw/zinc/31/13/81/284311381.db2.gz HFQURCREARHTHA-HFBDAHEESA-N 0 0 315.369 2.017 50 30 DEEARN CC(=O)Nc1ccccc1OS(=O)(=O)c1ccccc1C#N ZINC000016091916 182032906 /nfs/dbraw/zinc/03/29/06/182032906.db2.gz OOMOLNRHOIVGTR-UHFFFAOYSA-N 0 0 316.338 2.284 50 30 DEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2C)cc1 ZINC000016606703 182052877 /nfs/dbraw/zinc/05/28/77/182052877.db2.gz WIBCFSITHPYDQO-ZDUSSCGKSA-N 0 0 322.430 2.166 50 30 DEEARN Brc1cccc(OCC#CCN2CCOCC2)c1 ZINC000016623845 182054129 /nfs/dbraw/zinc/05/41/29/182054129.db2.gz LFBFWVQEAGJAGF-UHFFFAOYSA-N 0 0 310.191 2.164 50 30 DEEARN C=CCn1c([O-])c(C[N@H+]2CCC[C@@H](C)C2)c(C)c(C#N)c1=O ZINC000019973710 182172350 /nfs/dbraw/zinc/17/23/50/182172350.db2.gz BQZOXFHOUBQPPD-GFCCVEGCSA-N 0 0 301.390 2.152 50 30 DEEARN C=CCNC(=O)c1cccc(NC(=O)C2=CSCCO2)c1 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N#Cc1ccc(C(=O)NCCOc2ccc3c(c2)OCO3)cc1 ZINC000057841880 184056548 /nfs/dbraw/zinc/05/65/48/184056548.db2.gz IWXCTZXYMPAAPU-UHFFFAOYSA-N 0 0 310.309 2.096 50 30 DEEARN COC(=O)N[C@H](CC(C)C)C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000058278787 184098580 /nfs/dbraw/zinc/09/85/80/184098580.db2.gz VACQUPZPYBVBHC-OAHLLOKOSA-N 0 0 317.389 2.287 50 30 DEEARN N#Cc1cnn(C(=O)c2cc(-c3cccc(Cl)c3)no2)c1N ZINC000058290249 184100728 /nfs/dbraw/zinc/10/07/28/184100728.db2.gz AGYZNJOAOZULLO-UHFFFAOYSA-N 0 0 313.704 2.334 50 30 DEEARN CC[C@H](CCNC(=O)Nc1ccc(C#N)cc1)N1CCCC1=O ZINC000058327496 184105925 /nfs/dbraw/zinc/10/59/25/184105925.db2.gz ZUHTXNNCJPKZBF-OAHLLOKOSA-N 0 0 314.389 2.471 50 30 DEEARN C=CCNC(=O)c1ccc2c(c1)nnn2Cc1ccc(OC)cc1 ZINC000065030216 184308902 /nfs/dbraw/zinc/30/89/02/184308902.db2.gz MSXRPHUKQFJLKV-UHFFFAOYSA-N 0 0 322.368 2.404 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@H]2C(=O)NCc2ccco2)cc1 ZINC000065594385 184370942 /nfs/dbraw/zinc/37/09/42/184370942.db2.gz UASKILXMMSBIGK-INIZCTEOSA-N 0 0 323.352 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C[C@@H](C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O ZINC000079352554 401872453 /nfs/dbraw/zinc/87/24/53/401872453.db2.gz OGFNOBMSWKULOJ-FZMZJTMJSA-N 0 0 322.430 2.098 50 30 DEEARN N#Cc1ccc(NC(=O)NC[C@@H](O)COc2ccccc2)cc1 ZINC000031088371 401868277 /nfs/dbraw/zinc/86/82/77/401868277.db2.gz PLNDQLXGJJHYOY-OAHLLOKOSA-N 0 0 311.341 2.120 50 30 DEEARN N#Cc1ccnc(N2CCN(C(=O)/C=C/c3cccs3)CC2)c1 ZINC000031077765 401868349 /nfs/dbraw/zinc/86/83/49/401868349.db2.gz XQRBUFFCHZQVAU-ONEGZZNKSA-N 0 0 324.409 2.377 50 30 DEEARN N#Cc1cccc(C(=O)NCc2cccnc2-n2ccnc2)c1 ZINC000032778081 401882543 /nfs/dbraw/zinc/88/25/43/401882543.db2.gz YAGJPPRFFAZVBD-UHFFFAOYSA-N 0 0 303.325 2.069 50 30 DEEARN N#Cc1ccc(NCCNC(=O)c2cccc(Cl)c2)nc1 ZINC000032828154 401884056 /nfs/dbraw/zinc/88/40/56/401884056.db2.gz NXKFLCHYVUDWOQ-UHFFFAOYSA-N 0 0 300.749 2.449 50 30 DEEARN C#CCOC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1 ZINC000034264400 401892452 /nfs/dbraw/zinc/89/24/52/401892452.db2.gz UEQWWZICPVLJKC-UHFFFAOYSA-N 0 0 314.297 2.076 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N#Cc1cc(C(=O)OC[C@@H]2CCCO2)ccc1N1CCCC1 ZINC000096406943 264023754 /nfs/dbraw/zinc/02/37/54/264023754.db2.gz CJWLMBVTEWTGIW-HNNXBMFYSA-N 0 0 300.358 2.494 50 30 DEEARN Cc1c(OCC(=O)NC2(C#N)CCCC2)cccc1[N+](=O)[O-] ZINC000048367833 424832457 /nfs/dbraw/zinc/83/24/57/424832457.db2.gz WVWVSEVPANIKRA-UHFFFAOYSA-N 0 0 303.318 2.235 50 30 DEEARN NC(=NOCC(=O)N1CCCCCC1)c1ccc(Cl)cc1 ZINC000048250043 424831034 /nfs/dbraw/zinc/83/10/34/424831034.db2.gz MRQWTSYELNRYRQ-UHFFFAOYSA-N 0 0 309.797 2.380 50 30 DEEARN CC(=O)c1cccc(O[C@H](C)C(=O)[C@@H](C#N)C(=O)NC2CC2)c1 ZINC000103770094 424848430 /nfs/dbraw/zinc/84/84/30/424848430.db2.gz ZYCXAMKSSDNBLM-IAQYHMDHSA-N 0 0 314.341 2.484 50 30 DEEARN CN(Cc1ccc(Cl)s1)C(=O)Nc1nn(C)cc1C#N ZINC000584907678 424992947 /nfs/dbraw/zinc/99/29/47/424992947.db2.gz XRFJWZGKCZXMNE-UHFFFAOYSA-N 0 0 309.782 2.671 50 30 DEEARN C#CCn1c2ccc(C)cc2s/c1=N/C(=O)c1ccnn1C ZINC000101069419 275385238 /nfs/dbraw/zinc/38/52/38/275385238.db2.gz XYILCTUFPWJDDI-FBMGVBCBSA-N 0 0 310.382 2.119 50 30 DEEARN CN(C)/C=N/c1c(C#N)c2n(c1C(=O)OC(C)(C)C)CCC2 ZINC000100025418 276749069 /nfs/dbraw/zinc/74/90/69/276749069.db2.gz CLEKRMNBSGDMEI-VCHYOVAHSA-N 0 0 302.378 2.483 50 30 DEEARN C=CCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)C[C@@H](C)C2)n1 ZINC000004306035 276903974 /nfs/dbraw/zinc/90/39/74/276903974.db2.gz GCPIFLXZXHQPIE-NXEZZACHSA-N 0 0 306.370 2.047 50 30 DEEARN C=CCNC(=O)C12CC3CC(C1)CC(C(=O)NCC=C)(C3)C2 ZINC000002857065 277862414 /nfs/dbraw/zinc/86/24/14/277862414.db2.gz VDKSAGKJKZHQHI-UHFFFAOYSA-N 0 0 302.418 2.177 50 30 DEEARN CC[C@H](O)[C@H]1CCCCN1S(=O)(=O)c1cc(C#N)ccc1C ZINC000089942813 288122035 /nfs/dbraw/zinc/12/20/35/288122035.db2.gz OTASWUFVYLUEGF-CABCVRRESA-N 0 0 322.430 2.181 50 30 DEEARN N#Cc1cccnc1N1CCC2(CC1)Nc1ccccc1NC2=O ZINC000082107257 279536948 /nfs/dbraw/zinc/53/69/48/279536948.db2.gz NGTJKMZZXGOERP-UHFFFAOYSA-N 0 0 319.368 2.356 50 30 DEEARN C[C@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCS1(=O)=O ZINC000097378407 279880425 /nfs/dbraw/zinc/88/04/25/279880425.db2.gz WFNYBEJXSHYVIQ-VIFPVBQESA-N 0 0 318.320 2.200 50 30 DEEARN O=C1CC2(CCCCC2)CC(=O)C1=CNNc1ncccn1 ZINC000084614810 280248426 /nfs/dbraw/zinc/24/84/26/280248426.db2.gz CVRGVTGZXJLNPV-UHFFFAOYSA-N 0 0 300.362 2.160 50 30 DEEARN C[C@@H]1CN(S(=O)(=O)CCCCC#N)[C@H](c2ccccc2)CO1 ZINC000096433548 288229276 /nfs/dbraw/zinc/22/92/76/288229276.db2.gz ZPWDMILUWBUASX-ZBFHGGJFSA-N 0 0 322.430 2.472 50 30 DEEARN Cc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000000504019 282072327 /nfs/dbraw/zinc/07/23/27/282072327.db2.gz CPRFJOWAYAUDJU-LICLKQGHSA-N 0 0 308.297 2.495 50 30 DEEARN COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2C=O)cc1 ZINC000000107345 295233067 /nfs/dbraw/zinc/23/30/67/295233067.db2.gz PQBOEVCLLCNGOW-ONGXEEELSA-N 0 0 307.396 2.498 50 30 DEEARN N#Cc1c(N)nc(-c2cccc(C(=O)[O-])c2)cc1C1CC[NH2+]CC1 ZINC000071745913 303177095 /nfs/dbraw/zinc/17/70/95/303177095.db2.gz NIUMALPUZGPMQH-UHFFFAOYSA-N 0 0 322.368 2.368 50 30 DEEARN C=CCCn1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C ZINC000096419519 337381976 /nfs/dbraw/zinc/38/19/76/337381976.db2.gz QZUFEKUVCJBPNX-UHFFFAOYSA-N 0 0 323.418 2.490 50 30 DEEARN C=C(C)CNC(=O)NCC1CCN(C(=O)c2ccccc2)CC1 ZINC000156773038 337383376 /nfs/dbraw/zinc/38/33/76/337383376.db2.gz DNCXAPMKQFZKGD-UHFFFAOYSA-N 0 0 315.417 2.414 50 30 DEEARN C=CCN(CC=C)C[C@H](O)COc1ccc(C(C)=O)cc1OC ZINC000040459253 518771190 /nfs/dbraw/zinc/77/11/90/518771190.db2.gz KTTRPKPWYIXUJT-INIZCTEOSA-N 0 0 319.401 2.312 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](C)Oc2cccc(C)c2C)CC1 ZINC000020417927 518863352 /nfs/dbraw/zinc/86/33/52/518863352.db2.gz FUMQRFHZPRKEKO-INIZCTEOSA-N 0 0 302.418 2.401 50 30 DEEARN C=CCc1ccc(OCCOCCn2cncn2)c(OC)c1 ZINC000002845332 519137068 /nfs/dbraw/zinc/13/70/68/519137068.db2.gz QAAAKUXCBRXOFC-UHFFFAOYSA-N 0 0 303.362 2.111 50 30 DEEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)OC ZINC000006731834 519188738 /nfs/dbraw/zinc/18/87/38/519188738.db2.gz LXDBMRVPDOFBBO-UHFFFAOYSA-N 0 0 319.386 2.308 50 30 DEEARN CC(C)CN(CCC#N)C[C@H](O)COc1ccc(C#N)cc1 ZINC000007813825 519714813 /nfs/dbraw/zinc/71/48/13/519714813.db2.gz OIHZHRCCIMPVCS-INIZCTEOSA-N 0 0 301.390 2.170 50 30 DEEARN CC(C)c1nnc(NC(=O)CNC(=O)C=Cc2ccccc2)[nH]1 ZINC000058329920 519857683 /nfs/dbraw/zinc/85/76/83/519857683.db2.gz BJFJVIAIJBQKKN-CMDGGOBGSA-N 0 0 313.361 2.346 50 30 DEEARN CCCNC(=O)c1c(/N=C/c2cccc(OC)c2O)cnn1C ZINC000002797967 519897452 /nfs/dbraw/zinc/89/74/52/519897452.db2.gz YIGIHSVATFGWOB-GIJQJNRQSA-N 0 0 316.361 2.025 50 30 DEEARN N#Cc1cccc(C2(NC(=O)[C@@H]3CCc4nc[nH]c4C3)CC2)c1 ZINC000408522679 534803413 /nfs/dbraw/zinc/80/34/13/534803413.db2.gz LLNUJOIMKFVXNS-CYBMUJFWSA-N 0 0 306.369 2.192 50 30 DEEARN N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccco2)c2ccccc21 ZINC000002841478 526445692 /nfs/dbraw/zinc/44/56/92/526445692.db2.gz HZBIEPXYVWEUHD-SFHVURJKSA-N 0 0 324.336 2.391 50 30 DEEARN N#CCCN(Cc1cccnc1)C(=O)CNc1ccc(C#N)cc1 ZINC000069618201 526457620 /nfs/dbraw/zinc/45/76/20/526457620.db2.gz SXKVTCHKIVTHQQ-UHFFFAOYSA-N 0 0 319.368 2.308 50 30 DEEARN COc1ccccc1N1CCN(c2nnc(C)c(C)c2C#N)CC1 ZINC000029358759 537072334 /nfs/dbraw/zinc/07/23/34/537072334.db2.gz SKBDRUJPCSSLTD-UHFFFAOYSA-N 0 0 323.400 2.300 50 30 DEEARN C=CCO/N=C(\CCC)C1=C(N)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319338 623061191 /nfs/dbraw/zinc/06/11/91/623061191.db2.gz HGFFATBWODNCBG-ONDHQXCVSA-N 0 0 322.405 2.346 50 30 DEEARN C=CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21 ZINC000003127775 625922834 /nfs/dbraw/zinc/92/28/34/625922834.db2.gz TXPPRTLJETZCDG-UHFFFAOYSA-N 0 0 307.309 2.463 50 30 DEEARN C=CCn1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SC ZINC000011814552 635782348 /nfs/dbraw/zinc/78/23/48/635782348.db2.gz ASXYCWJVFUWMED-NSHDSACASA-N 0 0 324.450 2.007 50 30 DEEARN C=CCN1C(=O)/C(=C/c2ccccc2Cl)C(=O)NC1=S ZINC000000295909 638581815 /nfs/dbraw/zinc/58/18/15/638581815.db2.gz OYKZESVIFMDMSC-CSKARUKUSA-N 0 0 306.774 2.153 50 30 DEEARN CC[C@H](O)[C@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 ZINC000585127352 790321028 /nfs/dbraw/zinc/32/10/28/790321028.db2.gz YCHXTGIQBKHFQA-CVEARBPZSA-N 0 0 301.390 2.122 50 30 DEEARN Cc1cc(C(F)(F)F)nn1CC(=O)Nc1oc(C)nc1C#N ZINC000585125058 790319053 /nfs/dbraw/zinc/31/90/53/790319053.db2.gz FOFGAPOZEQZVLE-UHFFFAOYSA-N 0 0 313.239 2.017 50 30 DEEARN C#CCn1ccnc1CNc1nc2ccccc2n1CCOC ZINC000952964099 792810803 /nfs/dbraw/zinc/81/08/03/792810803.db2.gz OZTNSCKGBSRIOJ-UHFFFAOYSA-N 0 0 309.373 2.125 50 30 DEEARN C=C(C)COc1ccccc1NC(=O)N1CCOC[C@@H](CO)C1 ZINC000095518666 185376844 /nfs/dbraw/zinc/37/68/44/185376844.db2.gz XMOFQTRTRFCIHI-CQSZACIVSA-N 0 0 320.389 2.114 50 30 DEEARN Cn1cc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)cn1 ZINC000426641426 230809407 /nfs/dbraw/zinc/80/94/07/230809407.db2.gz CATGOFPERZAIIM-UHFFFAOYSA-N 0 0 309.369 2.243 50 30 DEEARN N#Cc1cccnc1NC[C@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000079061671 185151198 /nfs/dbraw/zinc/15/11/98/185151198.db2.gz HXEFIHSZPWVMMO-MRXNPFEDSA-N 0 0 320.396 2.456 50 30 DEEARN C=C(Cl)CN1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000079036805 185147927 /nfs/dbraw/zinc/14/79/27/185147927.db2.gz FQYSMKKWNIFEAA-MRXNPFEDSA-N 0 0 319.836 2.162 50 30 DEEARN N#Cc1ccc(NC(=O)CN2CCO[C@H]3CCC[C@@H]32)cc1Cl ZINC000079354379 185166697 /nfs/dbraw/zinc/16/66/97/185166697.db2.gz IAWGSHYQDKAESH-GJZGRUSLSA-N 0 0 319.792 2.403 50 30 DEEARN N#Cc1ccsc1N1CC[C@@H](Nc2cccc(CO)c2)C1=O ZINC000083029450 185211678 /nfs/dbraw/zinc/21/16/78/185211678.db2.gz YKUVRSMHSKEUNX-CQSZACIVSA-N 0 0 313.382 2.329 50 30 DEEARN COc1ccc(N2CC(=O)C(c3nc(C)c(C)s3)=C2N)cc1 ZINC000013690329 190638649 /nfs/dbraw/zinc/63/86/49/190638649.db2.gz WSHVFWUCGCQBHJ-UHFFFAOYSA-N 0 0 315.398 2.485 50 30 DEEARN C#CCOc1ccccc1NC(=O)N1CCC[C@]1(CC)CO ZINC000225490864 201720319 /nfs/dbraw/zinc/72/03/19/201720319.db2.gz MTHMENZUBFONOL-QGZVFWFLSA-N 0 0 302.374 2.467 50 30 DEEARN C=CCCS(=O)(=O)N1CCC(Oc2cccc(C)n2)CC1 ZINC000097137627 185413955 /nfs/dbraw/zinc/41/39/55/185413955.db2.gz NROLLOGTSRPUBI-UHFFFAOYSA-N 0 0 310.419 2.139 50 30 DEEARN Cc1c(C(=O)O[C@@H](C)C#N)nnn1-c1cccc2cnccc21 ZINC000069699440 190805370 /nfs/dbraw/zinc/80/53/70/190805370.db2.gz VOZAFAYHNHGZEZ-JTQLQIEISA-N 0 0 307.313 2.193 50 30 DEEARN Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)N(CCC#N)C1CC1 ZINC000069707819 190806719 /nfs/dbraw/zinc/80/67/19/190806719.db2.gz GTQCSMNOFAKREA-UHFFFAOYSA-N 0 0 324.450 2.322 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000069970498 190844513 /nfs/dbraw/zinc/84/45/13/190844513.db2.gz SBAZCSBIDDKRHJ-DYVFJYSZSA-N 0 0 324.384 2.423 50 30 DEEARN CCCC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N/OCC ZINC000100743225 282597684 /nfs/dbraw/zinc/59/76/84/282597684.db2.gz WULKMVHJDWOWAT-GBJXNIFPSA-N 0 0 311.378 2.153 50 30 biogenic DEEARN N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1 ZINC000000033166 180672662 /nfs/dbraw/zinc/67/26/62/180672662.db2.gz VFBAJTJKADKOAS-UHFFFAOYSA-N 0 0 310.382 2.386 50 30 DEEARN Cc1nccn1C1(C(=O)[O-])CC[NH+](Cc2ccccc2C#N)CC1 ZINC000072424407 191160614 /nfs/dbraw/zinc/16/06/14/191160614.db2.gz WWSYODGPCKHSPP-UHFFFAOYSA-N 0 0 324.384 2.139 50 30 DEEARN CN(Cc1nc[nH]n1)C(=O)NCC12CC3CC(CC(C3)C1)C2 ZINC000328590493 539908843 /nfs/dbraw/zinc/90/88/43/539908843.db2.gz VANNJGXQOYIGPT-UHFFFAOYSA-N 0 0 303.410 2.367 50 30 DEEARN COCCOc1ccc(CNC(=O)c2ccnc(Cl)c2)nn1 ZINC000328592120 539908889 /nfs/dbraw/zinc/90/88/89/539908889.db2.gz CEWANVBETHMJLJ-UHFFFAOYSA-N 0 0 322.752 2.055 50 30 DEEARN C=CCNC(=O)CCCCCN1C(=O)c2ccccc2C1=O ZINC000001808082 180897021 /nfs/dbraw/zinc/89/70/21/180897021.db2.gz POOHEKATRLOZHU-UHFFFAOYSA-N 0 0 300.358 2.145 50 30 DEEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCC)c1 ZINC000004113693 181075333 /nfs/dbraw/zinc/07/53/33/181075333.db2.gz MPZOVNZIZWMXDQ-HNNXBMFYSA-N 0 0 316.357 2.442 50 30 DEEARN COc1cc(C=Nn2c(C)n[nH]c2=S)cc(OC)c1OC ZINC000004698704 181138556 /nfs/dbraw/zinc/13/85/56/181138556.db2.gz LPBWGSVZXCJEJD-AUWJEWJLSA-N 0 0 308.363 2.157 50 30 DEEARN Cc1nnc([C@H](C)N2CC[C@H](CNc3ncccc3C#N)C2)o1 ZINC000065512263 354684302 /nfs/dbraw/zinc/68/43/02/354684302.db2.gz CAZWXFVPRZAOHT-WCQYABFASA-N 0 0 312.377 2.140 50 30 DEEARN Cc1nc(C)n([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 ZINC000072235206 354898898 /nfs/dbraw/zinc/89/88/98/354898898.db2.gz QNTVBPCEYRCDBU-MRXNPFEDSA-N 0 0 309.373 2.244 50 30 DEEARN N#C[C@@H]1CCCC[C@@H]1OC(=O)C1CCN(c2cnccn2)CC1 ZINC000076094472 355125019 /nfs/dbraw/zinc/12/50/19/355125019.db2.gz SMSQWZBJALXZCX-GJZGRUSLSA-N 0 0 314.389 2.319 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2c2noc(C3CC3)n2)nc1 ZINC000076044661 355121649 /nfs/dbraw/zinc/12/16/49/355121649.db2.gz SGRXXVOXFQFLBU-CYBMUJFWSA-N 0 0 309.329 2.191 50 30 DEEARN CCc1nc([C@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)no1 ZINC000076044084 355121731 /nfs/dbraw/zinc/12/17/31/355121731.db2.gz SVEUJMQOWXCWBB-CYBMUJFWSA-N 0 0 311.345 2.184 50 30 DEEARN N#Cc1c(CN2CCn3c(nnc3C3CC3)C2)cn2ccccc12 ZINC000078788062 355278615 /nfs/dbraw/zinc/27/86/15/355278615.db2.gz WEUUXAVKMNNEHV-UHFFFAOYSA-N 0 0 318.384 2.296 50 30 DEEARN CCc1ccc(C(=O)N[C@]2(C#N)CCSC2)cc1[N+](=O)[O-] ZINC000078971893 355288035 /nfs/dbraw/zinc/28/80/35/355288035.db2.gz AEWKEYBTFXTEPU-AWEZNQCLSA-N 0 0 305.359 2.286 50 30 DEEARN CCN(C(C)=O)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O ZINC000005044270 181196372 /nfs/dbraw/zinc/19/63/72/181196372.db2.gz UXYNRLRRGGAEEC-UHFFFAOYSA-N 0 0 312.369 2.241 50 30 DEEARN C#CC[C@@H](OC(=O)c1cnc2c(c1)ncn2C)c1ccccn1 ZINC000170605049 355987559 /nfs/dbraw/zinc/98/75/59/355987559.db2.gz LNADFMXJTQDGLM-OAHLLOKOSA-N 0 0 306.325 2.285 50 30 DEEARN Cc1cc(Br)cc(C(=O)N2CCN(C)C[C@H]2C#N)c1 ZINC000170601088 355987782 /nfs/dbraw/zinc/98/77/82/355987782.db2.gz MTAYNUHHBWZOHC-CYBMUJFWSA-N 0 0 322.206 2.037 50 30 DEEARN CC(C)(C)[C@@H](CCO)NC(=O)NCc1ccc(C#N)cc1F ZINC000162998074 355972392 /nfs/dbraw/zinc/97/23/92/355972392.db2.gz XNAPTAHMMIRMSA-CQSZACIVSA-N 0 0 307.369 2.294 50 30 DEEARN COc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccco1 ZINC000005629868 181266121 /nfs/dbraw/zinc/26/61/21/181266121.db2.gz XNNNWCZEGFJOST-UHFFFAOYSA-N 0 0 300.314 2.197 50 30 DEEARN C[C@@](C#N)(NC(=O)CN1CCc2cc(F)c(F)cc21)C1CC1 ZINC000603879645 360867956 /nfs/dbraw/zinc/86/79/56/360867956.db2.gz URUWXTPPGHGDLS-INIZCTEOSA-N 0 0 305.328 2.136 50 30 DEEARN Cc1noc(C2CCN(c3nc4ccccn4c3C#N)CC2)n1 ZINC000253427407 202883516 /nfs/dbraw/zinc/88/35/16/202883516.db2.gz TULQKDLEWFGYOJ-UHFFFAOYSA-N 0 0 308.345 2.281 50 30 DEEARN Cc1ccc([C@@H](CNC(=O)Nc2ccc(C#N)nc2)N(C)C)o1 ZINC000096159848 193557542 /nfs/dbraw/zinc/55/75/42/193557542.db2.gz BXOLELYALVWCPE-CQSZACIVSA-N 0 0 313.361 2.279 50 30 DEEARN C[C@H](NC(=O)N(C)C[C@H]1CCC[C@@H]1O)c1cccc(C#N)c1 ZINC000096484591 193665524 /nfs/dbraw/zinc/66/55/24/193665524.db2.gz XFFANPDHBCAZFH-MAZHCROVSA-N 0 0 301.390 2.422 50 30 DEEARN C#CC[C@H](CC)NC(=O)N1CCN(CC(F)(F)F)[C@H](C)C1 ZINC000096485884 193666511 /nfs/dbraw/zinc/66/65/11/193666511.db2.gz RHCOCVINAQPCHS-NEPJUHHUSA-N 0 0 305.344 2.066 50 30 DEEARN C=C(C)COCCNC(=O)N1CCc2c(cccc2OC)C1 ZINC000096501288 193672707 /nfs/dbraw/zinc/67/27/07/193672707.db2.gz RDTMGSGKKYNUOY-UHFFFAOYSA-N 0 0 304.390 2.356 50 30 DEEARN C=CCNC(=O)[C@@H](C)Sc1cc(C(N)=O)c2ccccc2n1 ZINC000012807344 181800241 /nfs/dbraw/zinc/80/02/41/181800241.db2.gz ZSZZXXMDHPOXKF-SNVBAGLBSA-N 0 0 315.398 2.117 50 30 DEEARN O=[N+]([O-])c1cccc(/C(=N/c2nccs2)N2CCOCC2)c1 ZINC000014543831 181956707 /nfs/dbraw/zinc/95/67/07/181956707.db2.gz PKEOVLPUDCMPAI-SSZFMOIBSA-N 0 0 318.358 2.462 50 30 DEEARN CC(=O)N(c1ccccc1)C1=C(N)C(=O)c2ccccc2C1=O ZINC000020111273 182187959 /nfs/dbraw/zinc/18/79/59/182187959.db2.gz LCEWPYXCCGPGDU-UHFFFAOYSA-N 0 0 306.321 2.289 50 30 biogenic DEEARN C=CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2 ZINC000020900596 182252929 /nfs/dbraw/zinc/25/29/29/182252929.db2.gz DAAWABXNAIMJFP-UHFFFAOYSA-N 0 0 313.357 2.164 50 30 DEEARN N#Cc1c(NC(=O)CCN2CCOCC2)sc2c1CCCC2 ZINC000022019062 182304694 /nfs/dbraw/zinc/30/46/94/182304694.db2.gz VHUNTLHDSHSRAE-UHFFFAOYSA-N 0 0 319.430 2.159 50 30 DEEARN Cc1nn(Cc2cc(-c3cccs3)on2)c(=O)c(C#N)c1C ZINC000022068894 182307596 /nfs/dbraw/zinc/30/75/96/182307596.db2.gz XRLCCYPHMLCMBO-UHFFFAOYSA-N 0 0 312.354 2.497 50 30 DEEARN Cc1nnc(NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C ZINC000024055804 182374607 /nfs/dbraw/zinc/37/46/07/182374607.db2.gz QIZZWEAMFWZZHJ-RYUDHWBXSA-N 0 0 317.437 2.265 50 30 DEEARN N#CCC[C@H](C#N)CN1CCN(C(=O)c2ccccc2F)CC1 ZINC000040497408 183081893 /nfs/dbraw/zinc/08/18/93/183081893.db2.gz IEZJTNRDRGGHTG-CQSZACIVSA-N 0 0 314.364 2.027 50 30 DEEARN C=CCn1c(CCNC(=O)CCC[C@@H](C)O)nc2ccccc21 ZINC000041146076 183176236 /nfs/dbraw/zinc/17/62/36/183176236.db2.gz YOAIRGHPDDNFGT-CQSZACIVSA-N 0 0 315.417 2.432 50 30 DEEARN Cc1nnc(NC[C@H](CO)Cc2ccc(F)cc2)c(C#N)c1C ZINC000042103405 183232891 /nfs/dbraw/zinc/23/28/91/183232891.db2.gz JYPGXZJJBHBETB-CQSZACIVSA-N 0 0 314.364 2.367 50 30 DEEARN O=C1CC(c2ccccc2)CC(=O)C1=C1N[C@@H]2CCCC[C@H]2N1 ZINC000008992636 296314287 /nfs/dbraw/zinc/31/42/87/296314287.db2.gz IUNLNDBZWQYFPN-HUUCEWRRSA-N 0 0 310.397 2.418 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)C(=O)[C@@H](C)S(=O)(=O)C(C)C ZINC000058245273 184093902 /nfs/dbraw/zinc/09/39/02/184093902.db2.gz CMJCSKDQTPYLMA-OAHLLOKOSA-N 0 0 321.442 2.169 50 30 DEEARN CCCc1noc(CCCC(=O)N(CCC#N)CCC#N)n1 ZINC000058378495 184109991 /nfs/dbraw/zinc/10/99/91/184109991.db2.gz PVOVOGFNUQZXOR-UHFFFAOYSA-N 0 0 303.366 2.001 50 30 DEEARN CCOC(=O)CCN(CC1CC1)C(=O)c1ccc(C#N)cc1 ZINC000058296119 184101927 /nfs/dbraw/zinc/10/19/27/184101927.db2.gz LBPALWKADHBSHU-UHFFFAOYSA-N 0 0 300.358 2.364 50 30 DEEARN CC(C)S(=O)(=O)c1ccccc1C(=O)N(C)C[C@@H](C)C#N ZINC000058308908 184103748 /nfs/dbraw/zinc/10/37/48/184103748.db2.gz ZFXLSHASSHBVAY-LBPRGKRZSA-N 0 0 308.403 2.100 50 30 DEEARN N#C[C@@]1(NC(=O)C2=NO[C@@H](c3ccccc3)C2)CCSC1 ZINC000058312768 184104294 /nfs/dbraw/zinc/10/42/94/184104294.db2.gz VLCRFLIXTQLVJT-HIFRSBDPSA-N 0 0 301.371 2.019 50 30 DEEARN C=CCCC(=O)Nc1ccccc1-n1ncc2c1nc[nH]c2=O ZINC000060364969 184147181 /nfs/dbraw/zinc/14/71/81/184147181.db2.gz VVUZFAVUXRPJNU-UHFFFAOYSA-N 0 0 309.329 2.014 50 30 DEEARN C=CCn1nc(CNc2ccc(Br)cc2)[nH]c1=O ZINC000061719678 184185273 /nfs/dbraw/zinc/18/52/73/184185273.db2.gz ZXKPIOFZTPWIBX-UHFFFAOYSA-N 0 0 309.167 2.132 50 30 DEEARN C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2cccn2)C1 ZINC000065625632 184375537 /nfs/dbraw/zinc/37/55/37/184375537.db2.gz XCANJDQYWQTXSJ-HOCLYGCPSA-N 0 0 324.384 2.386 50 30 DEEARN CCN(CCC#N)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000065626654 184375805 /nfs/dbraw/zinc/37/58/05/184375805.db2.gz VSOHTYOJBPMZIZ-UHFFFAOYSA-N 0 0 317.754 2.172 50 30 DEEARN CO[C@H](C)C(=O)N1CCC[C@@H](CNC(=O)c2ccccc2)C1 ZINC000331133992 533055285 /nfs/dbraw/zinc/05/52/85/533055285.db2.gz UGBPSABALZPCTI-KGLIPLIRSA-N 0 0 304.390 2.265 50 30 DEEARN C[C@@H](C#N)CN(C)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-] ZINC000271683857 533148184 /nfs/dbraw/zinc/14/81/84/533148184.db2.gz ZONOKBJVKZMEEB-JTQLQIEISA-N 0 0 302.334 2.083 50 30 DEEARN C=C(C)Cn1c(CCNC(=O)CCCO)nc2ccccc21 ZINC000016776860 257262763 /nfs/dbraw/zinc/26/27/63/257262763.db2.gz GKVIFZNBWKRPTM-UHFFFAOYSA-N 0 0 301.390 2.044 50 30 DEEARN O=C1c2ccccc2S(=O)(=O)C/C1=C\c1cccc(O)c1 ZINC000028912727 257269472 /nfs/dbraw/zinc/26/94/72/257269472.db2.gz CHMVMCFHXHMEFK-XYOKQWHBSA-N 0 0 300.335 2.446 50 30 DEEARN N#C[C@H](C(=O)Cc1ccc(F)cc1)C(=O)NCc1ccccc1 ZINC000103503536 224556694 /nfs/dbraw/zinc/55/66/94/224556694.db2.gz KCIXDWXCQBAEHO-MRXNPFEDSA-N 0 0 310.328 2.393 50 30 DEEARN CN(C(=S)N[C@]1(C)CCS(=O)(=O)C1)C1CCCCC1 ZINC000334158390 288928546 /nfs/dbraw/zinc/92/85/46/288928546.db2.gz LMCMAFIBKCIPER-CYBMUJFWSA-P 0 0 305.489 2.260 50 30 DEEARN CON=CNc1nc2nccc([C@@H](C)Oc3ccccc3)n2n1 ZINC000003134397 401721808 /nfs/dbraw/zinc/72/18/08/401721808.db2.gz GQMRJJJFBHOGHS-LLVKDONJSA-N 0 0 312.333 2.266 50 30 DEEARN N#Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000003474554 401724192 /nfs/dbraw/zinc/72/41/92/401724192.db2.gz FXHWWGMEEOLOHD-UHFFFAOYSA-N 0 0 324.292 2.082 50 30 DEEARN COc1ccc(C(=N)NOC(=O)c2ccccc2)cc1OC ZINC000004170005 401725337 /nfs/dbraw/zinc/72/53/37/401725337.db2.gz XPIYUHVGEXLSEI-UHFFFAOYSA-N 0 0 300.314 2.181 50 30 biogenic DEEARN N=C(NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccncc1 ZINC000004170170 401725649 /nfs/dbraw/zinc/72/56/49/401725649.db2.gz KZHMJQHLCKMMQP-UHFFFAOYSA-N 0 0 320.692 2.121 50 30 DEEARN Cc1cc(N=NC(C)c2ccccc2)nc(N2CCOCC2)n1 ZINC000004811929 401727317 /nfs/dbraw/zinc/72/73/17/401727317.db2.gz ZZWVNAMLQRWTDJ-ZHZULCJRSA-N 0 0 311.389 2.458 50 30 DEEARN CCn1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cn1 ZINC000006637162 401732122 /nfs/dbraw/zinc/73/21/22/401732122.db2.gz FLNSMBWRIHKOOS-CQSZACIVSA-N 0 0 312.377 2.153 50 30 DEEARN N#CCc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1 ZINC000008126215 401749073 /nfs/dbraw/zinc/74/90/73/401749073.db2.gz ULISHHNOTZLJQC-UHFFFAOYSA-N 0 0 307.353 2.050 50 30 DEEARN Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)n1C1CC1 ZINC000007442372 401740201 /nfs/dbraw/zinc/74/02/01/401740201.db2.gz OQXZXUQDSNDHQH-UHFFFAOYSA-N 0 0 324.384 2.368 50 30 DEEARN COc1cc(C#N)ccc1OCC(=O)NCCc1cccs1 ZINC000007836141 401745108 /nfs/dbraw/zinc/74/51/08/401745108.db2.gz FFAZXEJEOMBDOI-UHFFFAOYSA-N 0 0 316.382 2.366 50 30 DEEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000000028349 401687340 /nfs/dbraw/zinc/68/73/40/401687340.db2.gz BPIUHQAWACPABD-XNTDXEJSSA-N 0 0 319.342 2.216 50 30 DEEARN N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2 ZINC000000075948 401687804 /nfs/dbraw/zinc/68/78/04/401687804.db2.gz XVZQYUNMTXSPRX-UHFFFAOYSA-N 0 0 310.382 2.081 50 30 DEEARN C=CCNC(=O)N(C)[C@@H]1CCN(c2ccccc2Cl)C1=O ZINC000071898349 401694445 /nfs/dbraw/zinc/69/44/45/401694445.db2.gz JDUHEUWIDUFISV-CYBMUJFWSA-N 0 0 307.781 2.273 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(F)cc1 ZINC000000381155 401696172 /nfs/dbraw/zinc/69/61/72/401696172.db2.gz BLHYSNPAYNPXQX-ZFWWWQNUSA-N 0 0 319.332 2.289 50 30 DEEARN CC(C)[C@H](C#N)N1CCN(c2ncnc3ccsc32)CC1 ZINC000071920549 401697420 /nfs/dbraw/zinc/69/74/20/401697420.db2.gz CQEGMLJRNCBIMG-ZDUSSCGKSA-N 0 0 301.419 2.361 50 30 DEEARN CCCNC(=O)CCCC(=O)N[C@H](C#N)c1ccccc1C ZINC000072281105 401706242 /nfs/dbraw/zinc/70/62/42/401706242.db2.gz YFMQNVXMXXRWDP-OAHLLOKOSA-N 0 0 301.390 2.372 50 30 DEEARN Cc1ccccc1-c1nnn(CC(=O)Nc2cccc(C#N)c2)n1 ZINC000008221325 401749981 /nfs/dbraw/zinc/74/99/81/401749981.db2.gz RYHUFFHVZCVBDV-UHFFFAOYSA-N 0 0 318.340 2.159 50 30 DEEARN C=CCN1C(=O)c2ccc(C(=O)Nc3cc(C)on3)cc2C1=O ZINC000008776689 401756991 /nfs/dbraw/zinc/75/69/91/401756991.db2.gz YGHJGFLKSQTSGC-UHFFFAOYSA-N 0 0 311.297 2.017 50 30 DEEARN CCCCCC[C@@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 ZINC000009221168 401760545 /nfs/dbraw/zinc/76/05/45/401760545.db2.gz JQUSYZUIBPXLDU-LLVKDONJSA-N 0 0 321.450 2.498 50 30 DEEARN COc1ccc(C=NNc2nc3ccccc3c(=O)n2C)cc1 ZINC000009482487 401762630 /nfs/dbraw/zinc/76/26/30/401762630.db2.gz XHTRLODUNBVDMX-WOJGMQOQSA-N 0 0 308.341 2.388 50 30 DEEARN C=CCOc1ccccc1[C@H]1NC(=S)N=C(C)C1C(=O)OC ZINC000011214471 401773762 /nfs/dbraw/zinc/77/37/62/401773762.db2.gz LXRPPOAOUDGKNS-CQSZACIVSA-N 0 0 318.398 2.217 50 30 DEEARN COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1OC ZINC000013113904 401796538 /nfs/dbraw/zinc/79/65/38/401796538.db2.gz BGFKCBUVDYHHJF-UHFFFAOYSA-N 0 0 320.370 2.016 50 30 DEEARN CC(C)Oc1ccc(Br)cc1C=NNC(N)=S ZINC000013111585 401796676 /nfs/dbraw/zinc/79/66/76/401796676.db2.gz TVZYYGAUFPXOTO-UHFFFAOYSA-N 0 0 316.224 2.403 50 30 DEEARN N#Cc1ccc(NC[C@H](O)COc2ccc(F)c(F)c2)nc1 ZINC000078512463 401853978 /nfs/dbraw/zinc/85/39/78/401853978.db2.gz DJGQXMNVFJUWAM-NSHDSACASA-N 0 0 305.284 2.083 50 30 DEEARN Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cn1 ZINC000032894923 401885603 /nfs/dbraw/zinc/88/56/03/401885603.db2.gz SZNFSZIRNSDFCT-LBPRGKRZSA-N 0 0 309.325 2.446 50 30 DEEARN C=CCNC(=O)N1CCC(C(=O)c2ccc(OC)cc2)CC1 ZINC000045112376 401954284 /nfs/dbraw/zinc/95/42/84/401954284.db2.gz XFEHZQYEFGQIGX-UHFFFAOYSA-N 0 0 302.374 2.486 50 30 DEEARN COc1ccc(/C=C/C(=O)N(CCC#N)CCC#N)c(OC)c1 ZINC000047339202 401981134 /nfs/dbraw/zinc/98/11/34/401981134.db2.gz GQCXHVNMEFTMKU-SOFGYWHQSA-N 0 0 313.357 2.373 50 30 DEEARN COc1ccc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)cc1 ZINC000044711342 401947786 /nfs/dbraw/zinc/94/77/86/401947786.db2.gz ORYTVLJIFKWJFP-UHFFFAOYSA-N 0 0 323.400 2.300 50 30 DEEARN C[C@H](c1cccc(F)c1)N1CCN(c2ccc(C#N)nn2)CC1 ZINC000091629064 401997099 /nfs/dbraw/zinc/99/70/99/401997099.db2.gz UDTYEUVSORVTAX-CYBMUJFWSA-N 0 0 311.364 2.371 50 30 DEEARN C=CCN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000050507704 402028520 /nfs/dbraw/zinc/02/85/20/402028520.db2.gz JKXNCCLRPLZQCD-UHFFFAOYSA-N 0 0 306.406 2.016 50 30 DEEARN C[C@@H](C[C@H](O)c1ccco1)NC(=O)NCC#Cc1ccccc1 ZINC000095413362 402032026 /nfs/dbraw/zinc/03/20/26/402032026.db2.gz DQUSIGYRIJVSCA-HOCLYGCPSA-N 0 0 312.369 2.443 50 30 DEEARN C=C(C)CN(CC)C(=O)N[C@@H]1CCN(C(=O)C2CCCC2)C1 ZINC000095417373 402032650 /nfs/dbraw/zinc/03/26/50/402032650.db2.gz JNGKLCLVTMLMIU-OAHLLOKOSA-N 0 0 307.438 2.385 50 30 DEEARN N#Cc1ccccc1OCCN1CCN(Cc2cccnc2)CC1 ZINC000095977246 402040368 /nfs/dbraw/zinc/04/03/68/402040368.db2.gz RWMKRIFZSUYWQF-UHFFFAOYSA-N 0 0 322.412 2.150 50 30 DEEARN C[S@](=O)CCC(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000095994334 402044349 /nfs/dbraw/zinc/04/43/49/402044349.db2.gz DPXUEMXNCYBQKW-SPLOXXLWSA-N 0 0 306.431 2.434 50 30 DEEARN C=CCOc1c(Cl)cc(CN2CCNC(=O)C2)cc1Cl ZINC000055036962 402074654 /nfs/dbraw/zinc/07/46/54/402074654.db2.gz BMVLJWZKOTVHNA-UHFFFAOYSA-N 0 0 315.200 2.490 50 30 DEEARN N#Cc1ccc(C(F)(F)F)nc1NCCSCCCO ZINC000096406528 402078752 /nfs/dbraw/zinc/07/87/52/402078752.db2.gz ZGUGORJJBUSLEK-UHFFFAOYSA-N 0 0 305.325 2.500 50 30 DEEARN N#CC1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCOCC1 ZINC000096406417 402078887 /nfs/dbraw/zinc/07/88/87/402078887.db2.gz DWKJRHZEYBJSAU-UHFFFAOYSA-N 0 0 314.263 2.388 50 30 DEEARN C=C(C)COc1cccc(C(=O)N[C@H](C)c2nncn2C)c1 ZINC000055326750 402080000 /nfs/dbraw/zinc/08/00/00/402080000.db2.gz RIQPVVUXPLJVRY-GFCCVEGCSA-N 0 0 300.362 2.261 50 30 DEEARN N#Cc1ccc(S(=O)(=O)NCc2cccs2)c([N+](=O)[O-])c1 ZINC000096421219 402082642 /nfs/dbraw/zinc/08/26/42/402082642.db2.gz NKMYKLAXSWBDJJ-UHFFFAOYSA-N 0 0 323.355 2.006 50 30 DEEARN CC(=O)Nc1ccc(C)c(NCC(=O)N[C@@](C)(C#N)C2CC2)c1 ZINC000055841547 402086775 /nfs/dbraw/zinc/08/67/75/402086775.db2.gz RMGYYLKFAOISSH-KRWDZBQOSA-N 0 0 314.389 2.174 50 30 DEEARN N#CCN1CCC(CNC(=O)[C@H]2CSc3ccccc32)CC1 ZINC000096449637 402089693 /nfs/dbraw/zinc/08/96/93/402089693.db2.gz WHJIIXDIFGIJOZ-HNNXBMFYSA-N 0 0 315.442 2.228 50 30 DEEARN Cn1c(N)nnc1SCc1ccc(C#N)cc1Br ZINC000097046839 402102589 /nfs/dbraw/zinc/10/25/89/402102589.db2.gz GKOBFXSZEIWOSR-UHFFFAOYSA-N 0 0 324.207 2.324 50 30 DEEARN C=CCCC[C@H](C)NC(=O)N1CCN(c2ccnc(C)n2)CC1 ZINC000097136836 402110419 /nfs/dbraw/zinc/11/04/19/402110419.db2.gz YEGTYSUKFQNYEC-AWEZNQCLSA-N 0 0 317.437 2.361 50 30 DEEARN N#Cc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc1 ZINC000065515469 402125768 /nfs/dbraw/zinc/12/57/68/402125768.db2.gz YFODDSZKYOOBDH-UHFFFAOYSA-N 0 0 319.324 2.075 50 30 DEEARN C[C@H](Oc1ccccc1C(F)(F)F)C(=O)n1ncc(C#N)c1N ZINC000066078184 402128803 /nfs/dbraw/zinc/12/88/03/402128803.db2.gz CDFAQJNOUDVZSA-QMMMGPOBSA-N 0 0 324.262 2.463 50 30 DEEARN C=CCSCC(=O)N1CCN(c2ncccc2Cl)CC1 ZINC000065088774 402122559 /nfs/dbraw/zinc/12/25/59/402122559.db2.gz QRHBOIXVHJCSGW-UHFFFAOYSA-N 0 0 311.838 2.303 50 30 DEEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=N ZINC000101162697 402143948 /nfs/dbraw/zinc/14/39/48/402143948.db2.gz YLUXBBZOCVQDIS-UHFFFAOYSA-N 0 0 321.384 2.499 50 30 DEEARN O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(O)cc1 ZINC000100640407 402142202 /nfs/dbraw/zinc/14/22/02/402142202.db2.gz ZHHRPVBWMDMZBF-UHFFFAOYSA-N 0 0 312.354 2.035 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)S(=O)(=O)N(C)[C@@H](C)C1CC1 ZINC000066913695 402146429 /nfs/dbraw/zinc/14/64/29/402146429.db2.gz BBCPBNXMFFFEQZ-HNNXBMFYSA-N 0 0 320.458 2.405 50 30 DEEARN COc1ccccc1NC1=C([N+](=O)[O-])[C@H](O)Oc2ccccc21 ZINC000103955239 402195431 /nfs/dbraw/zinc/19/54/31/402195431.db2.gz CVJLWTZGTVFBLE-RMPHFESASA-N 0 0 314.297 2.172 50 30 DEEARN N#Cc1ccc(N2CCC[C@@H](NC(=O)c3ccc[nH]3)C2)c(F)c1 ZINC000068531606 402201385 /nfs/dbraw/zinc/20/13/85/402201385.db2.gz QCIUENLQXVQHPP-CYBMUJFWSA-N 0 0 312.348 2.424 50 30 DEEARN CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F ZINC000102755792 402171538 /nfs/dbraw/zinc/17/15/38/402171538.db2.gz MFQXQMJAFBNILM-JHJVBQTASA-N 0 0 306.312 2.302 50 30 DEEARN COC(=O)c1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1 ZINC000069381095 402220952 /nfs/dbraw/zinc/22/09/52/402220952.db2.gz GMDSXUYXYNOIPD-UHFFFAOYSA-N 0 0 323.352 2.424 50 30 DEEARN Cc1cnn(C[C@H]2CN(c3cccc(F)c3C#N)CCO2)c1 ZINC000069454726 402224946 /nfs/dbraw/zinc/22/49/46/402224946.db2.gz XKKDJXCILFDJRG-CYBMUJFWSA-N 0 0 300.337 2.108 50 30 DEEARN Cc1ccc(C(N)=O)cc1NC(=O)CNc1ccc(C#N)cc1 ZINC000069486930 402226084 /nfs/dbraw/zinc/22/60/84/402226084.db2.gz XGRDIYWAWREFPA-UHFFFAOYSA-N 0 0 308.341 2.016 50 30 DEEARN C#CCNC(=O)CCNC(=O)C1(c2cccc(C)c2)CCCC1 ZINC000069508281 402227615 /nfs/dbraw/zinc/22/76/15/402227615.db2.gz PACAWYJXBOFBKE-UHFFFAOYSA-N 0 0 312.413 2.063 50 30 DEEARN N#Cc1cccc(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 ZINC000069845175 402247018 /nfs/dbraw/zinc/24/70/18/402247018.db2.gz NZJFQWOOHMSUNB-KRWDZBQOSA-N 0 0 319.364 2.089 50 30 DEEARN Cc1nc(C(=O)N2CCCC[C@@H]2Cn2cccn2)ccc1C#N ZINC000069968381 402252903 /nfs/dbraw/zinc/25/29/03/402252903.db2.gz VDRAFWXMGRZNLC-OAHLLOKOSA-N 0 0 309.373 2.153 50 30 DEEARN Cc1cccc([C@@H](C)NC(=O)C(=O)Nc2ccc(C#N)cn2)c1C ZINC000225688590 402322076 /nfs/dbraw/zinc/32/20/76/402322076.db2.gz WOSBWGIMGJSKTB-CYBMUJFWSA-N 0 0 322.368 2.386 50 30 DEEARN C=CCNS(=O)(=O)Cc1ccc(NC(=O)C(C)(C)C)cc1 ZINC000071185856 402270920 /nfs/dbraw/zinc/27/09/20/402270920.db2.gz JAXOYDUFTBTUSY-UHFFFAOYSA-N 0 0 310.419 2.277 50 30 DEEARN C[C@@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1cccn1 ZINC000071820915 402281532 /nfs/dbraw/zinc/28/15/32/402281532.db2.gz BICQRSJSISYGIK-HNNXBMFYSA-N 0 0 323.400 2.055 50 30 DEEARN C[C@H]1C(=O)N(C[C@H](C#N)CCC#N)C(=O)N1c1ccc(F)cc1 ZINC000071855314 402288657 /nfs/dbraw/zinc/28/86/57/402288657.db2.gz VBKLNVZBWVNLMH-RYUDHWBXSA-N 0 0 314.320 2.426 50 30 DEEARN C=CCC[C@H](NC(=O)N1CCS(=O)(=O)CC1)c1ccccc1 ZINC000160369216 402342833 /nfs/dbraw/zinc/34/28/33/402342833.db2.gz MWFKCLYVINLYBN-HNNXBMFYSA-N 0 0 322.430 2.134 50 30 DEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccoc2)CC1 ZINC000240122361 402442485 /nfs/dbraw/zinc/44/24/85/402442485.db2.gz VXEDLLQNCYGYAE-JOCQHMNTSA-N 0 0 312.329 2.061 50 30 DEEARN COc1ccc(S(=O)(=O)NN=C(C)c2ccc(C)o2)cc1 ZINC000252622327 402659686 /nfs/dbraw/zinc/65/96/86/402659686.db2.gz NSQVHTXRHZUJEI-UHFFFAOYSA-N 0 0 308.359 2.299 50 30 DEEARN C=CC[C@@H]1SC(=NN=Cc2cccc([N+](=O)[O-])c2)NC1=O ZINC000252640843 402659781 /nfs/dbraw/zinc/65/97/81/402659781.db2.gz YXLDLEMZZPAZDT-NSHDSACASA-N 0 0 304.331 2.092 50 30 DEEARN C#CCSCCNC(=O)N1CCC[C@@H]1[C@@H]1C[C@H](C)CC[C@@H]1O ZINC000252487802 402655561 /nfs/dbraw/zinc/65/55/61/402655561.db2.gz IBSLMIAFBQINDK-QXSJWSMHSA-N 0 0 324.490 2.324 50 30 DEEARN COC[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@H]1c1ccncc1 ZINC000253410610 402664005 /nfs/dbraw/zinc/66/40/05/402664005.db2.gz NMSHJTZOCRHOSP-ROUUACIJSA-N 0 0 321.380 2.455 50 30 DEEARN O=C1c2ccccc2C(=O)N1N=Cc1ccc2c(c1)OCCO2 ZINC000254521769 402671072 /nfs/dbraw/zinc/67/10/72/402671072.db2.gz NRDIGNPRIGNBGC-UHFFFAOYSA-N 0 0 308.293 2.088 50 30 DEEARN Cc1ccc(C)c(S(=O)(=O)NN=C2CCn3cccc32)c1 ZINC000254750822 402671784 /nfs/dbraw/zinc/67/17/84/402671784.db2.gz DTSCYGAHRJOSPZ-UHFFFAOYSA-N 0 0 303.387 2.191 50 30 DEEARN N#Cc1cc2c(nc1NC[C@H]1CC(=O)N(C3CC3)C1)CCCC2 ZINC000272457304 402939725 /nfs/dbraw/zinc/93/97/25/402939725.db2.gz KYPZCSOCERFROE-GFCCVEGCSA-N 0 0 310.401 2.255 50 30 DEEARN C#C[C@@H](NC(=O)Nc1ccc(S(C)(=O)=O)cc1)C(C)(C)C ZINC000491627590 406638025 /nfs/dbraw/zinc/63/80/25/406638025.db2.gz LBRSNZHCGOWZMR-CYBMUJFWSA-N 0 0 308.403 2.260 50 30 DEEARN Cc1nn(C)c(C)c1C(=O)N1CCC[C@@]2(CCCCO2)[C@H]1C#N ZINC000242191277 225215907 /nfs/dbraw/zinc/21/59/07/225215907.db2.gz XEGWRBSOPBEDJM-PBHICJAKSA-N 0 0 316.405 2.104 50 30 DEEARN C[C@H](C#N)CN(C)CCS(=O)(=O)c1ccc(Cl)cc1 ZINC000049001138 424836053 /nfs/dbraw/zinc/83/60/53/424836053.db2.gz VMNOGKZSCMCKCC-LLVKDONJSA-N 0 0 300.811 2.205 50 30 DEEARN CNC(=O)c1ccc(C=CC(=O)[C@@H](C#N)c2ccccn2)cc1 ZINC000049458205 424836947 /nfs/dbraw/zinc/83/69/47/424836947.db2.gz NQNYDJPDAZSDFP-VSGCLNPGSA-N 0 0 305.337 2.331 50 30 DEEARN C=C(Br)CNC(=O)Nc1ccc(C(N)=O)cc1C ZINC000049358941 424836950 /nfs/dbraw/zinc/83/69/50/424836950.db2.gz LMQUMAJAOHLBSE-UHFFFAOYSA-N 0 0 312.167 2.124 50 30 DEEARN CC(=O)c1cccc(O[C@H](C)C(=O)[C@H](C#N)C(=O)NC2CC2)c1 ZINC000103770100 424848533 /nfs/dbraw/zinc/84/85/33/424848533.db2.gz ZYCXAMKSSDNBLM-ABAIWWIYSA-N 0 0 314.341 2.484 50 30 DEEARN CC[C@H](C)Oc1ccccc1C=CC(O)=C(C#N)C(=O)NC ZINC000110579426 424851616 /nfs/dbraw/zinc/85/16/16/424851616.db2.gz OWUPBTFKKWCVPP-OPLMWYLZSA-N 0 0 300.358 2.332 50 30 DEEARN Cc1cc(C[C@H](C)NC(=O)Nc2nn(C(C)C)cc2C#N)[nH]n1 ZINC000119977611 424853267 /nfs/dbraw/zinc/85/32/67/424853267.db2.gz PVFFQKOKFQZEAG-JTQLQIEISA-N 0 0 315.381 2.120 50 30 DEEARN C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)C(=O)NC1=S ZINC000000296343 275426543 /nfs/dbraw/zinc/42/65/43/275426543.db2.gz JDIFEOKOJPESSS-DHZHZOJOSA-N 0 0 306.774 2.153 50 30 DEEARN CN1c2ccccc2C2(CCN(c3cccc(C#N)n3)CC2)C1=O ZINC000072143467 277217451 /nfs/dbraw/zinc/21/74/51/277217451.db2.gz LIRMXUACGZYAET-UHFFFAOYSA-N 0 0 318.380 2.468 50 30 DEEARN CNC(=O)c1c(N)oc2ccc(C#Cc3ccccc3)cc2c1=O ZINC000241132801 277255408 /nfs/dbraw/zinc/25/54/08/277255408.db2.gz JLSYILUJBFPMMA-UHFFFAOYSA-N 0 0 318.332 2.135 50 30 DEEARN COc1ncc(-c2c(C#N)c(N)nc3c2CCc2occc2-3)cn1 ZINC000071755164 278087063 /nfs/dbraw/zinc/08/70/63/278087063.db2.gz PZAJCVXEESSZHH-UHFFFAOYSA-N 0 0 319.324 2.360 50 30 DEEARN Cc1ccnc(C[C@H](C)N(C)C(=O)C2=CC(=O)CC(C)(C)O2)c1 ZINC000055167571 278983551 /nfs/dbraw/zinc/98/35/51/278983551.db2.gz OVZIKWIHRIRCHJ-ZDUSSCGKSA-N 0 0 316.401 2.431 50 30 DEEARN CN(CC#N)[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000408523506 289450621 /nfs/dbraw/zinc/45/06/21/289450621.db2.gz KNWSHGNNMSFHMH-GJZGRUSLSA-N 0 0 317.389 2.299 50 30 DEEARN Cc1csc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 ZINC000019679030 293039402 /nfs/dbraw/zinc/03/94/02/293039402.db2.gz OHTVSYOKMKEZHP-UHFFFAOYSA-N 0 0 316.386 2.200 50 30 DEEARN C[C@H]1CCOCCN1S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096002040 300008216 /nfs/dbraw/zinc/00/82/16/300008216.db2.gz FDQRSELWPLSSPE-JTQLQIEISA-N 0 0 314.794 2.011 50 30 DEEARN N#CCN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000000991106 303155286 /nfs/dbraw/zinc/15/52/86/303155286.db2.gz DWOMXXTZNOROBF-FOIPXRHGSA-N 0 0 314.344 2.402 50 30 DEEARN N#Cc1ccccc1N1CCC(Nc2nccnc2C#N)CC1 ZINC000072313928 331929508 /nfs/dbraw/zinc/92/95/08/331929508.db2.gz KCFVJZYNMRZMQB-UHFFFAOYSA-N 0 0 304.357 2.301 50 30 DEEARN Cc1ccccc1C(=O)NCC(=O)N[C@]1(C#N)CCC[C@@H](C)C1 ZINC000154963599 337383338 /nfs/dbraw/zinc/38/33/38/337383338.db2.gz LCNQOFLASPTSIS-FZKQIMNGSA-N 0 0 313.401 2.314 50 30 DEEARN CCO[C@H]1C[C@](O)(CNC(=O)C2(C#N)CCCCC2)C1(C)C ZINC000191735624 338574691 /nfs/dbraw/zinc/57/46/91/338574691.db2.gz HIULHPGZDRPOKB-GUYCJALGSA-N 0 0 308.422 2.143 50 30 DEEARN C#CCOc1ccc(CCNC(=O)c2ccc[nH]c2=S)cc1 ZINC000058223194 518323846 /nfs/dbraw/zinc/32/38/46/518323846.db2.gz LKQMHXPZYDMYRC-UHFFFAOYSA-N 0 0 312.394 2.355 50 30 DEEARN C=CCNC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N ZINC000032775978 518915737 /nfs/dbraw/zinc/91/57/37/518915737.db2.gz AARGRGGCHJQBSC-LLVKDONJSA-N 0 0 303.387 2.247 50 30 DEEARN C=CCSCC(=O)Nc1c(-c2nc(C3CC3)no2)cnn1C ZINC000069813605 519076556 /nfs/dbraw/zinc/07/65/56/519076556.db2.gz ZPYWWQKWCXCKFX-UHFFFAOYSA-N 0 0 319.390 2.205 50 30 DEEARN COc1cc(Br)c(OC)c(C(=O)OCC#N)c1 ZINC000023576724 522024878 /nfs/dbraw/zinc/02/48/78/522024878.db2.gz JRIXGJGOKJNYHG-UHFFFAOYSA-N 0 0 300.108 2.147 50 30 DEEARN COc1ccc(CCC(=O)N2CCN([C@@H](C)CC#N)CC2)cc1 ZINC000058174937 523918871 /nfs/dbraw/zinc/91/88/71/523918871.db2.gz VHJVZQAKYVWTMT-HNNXBMFYSA-N 0 0 315.417 2.074 50 30 DEEARN C[C@@H](CC#N)N(C)C(=O)CCCNC(=O)NC1CCCCC1 ZINC000069951856 524339571 /nfs/dbraw/zinc/33/95/71/524339571.db2.gz DNTNFSZNPDGCDC-ZDUSSCGKSA-N 0 0 308.426 2.159 50 30 DEEARN COc1cccc(C(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004834249 525838388 /nfs/dbraw/zinc/83/83/88/525838388.db2.gz VJBZAAZOQSCECH-UHFFFAOYSA-N 0 0 315.285 2.081 50 30 DEEARN CC(C)(C)[C@](C)(C#N)NC(=O)C1CN(C(=O)C2CCCCC2)C1 ZINC000331975002 526741458 /nfs/dbraw/zinc/74/14/58/526741458.db2.gz NLZFKSPPGWJFLQ-SFHVURJKSA-N 0 0 319.449 2.470 50 30 DEEARN N=C(NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1 ZINC000013151650 526810372 /nfs/dbraw/zinc/81/03/72/526810372.db2.gz QJAGWMIVTRIBFO-UHFFFAOYSA-N 0 0 320.692 2.121 50 30 DEEARN N=C(NOC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000015919575 526810527 /nfs/dbraw/zinc/81/05/27/526810527.db2.gz PPWIFGLOSBOYQC-UHFFFAOYSA-N 0 0 303.249 2.211 50 30 DEEARN N=C(Cc1cccs1)NOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004725364 526814742 /nfs/dbraw/zinc/81/47/42/526814742.db2.gz FWOQTPJVTCPJJE-UHFFFAOYSA-N 0 0 305.315 2.328 50 30 DEEARN C#CCN(CCNC(C)=O)Cc1ccc(Br)s1 ZINC000408515874 526902010 /nfs/dbraw/zinc/90/20/10/526902010.db2.gz SHEPSYQUUZYDBE-UHFFFAOYSA-N 0 0 315.236 2.082 50 30 DEEARN C=CC(C)(C)C(=O)N1CC[C@H](N(C)Cc2noc(C(C)C)n2)C1 ZINC000331335960 526943377 /nfs/dbraw/zinc/94/33/77/526943377.db2.gz UWIQUENDBFAPRD-ZDUSSCGKSA-N 0 0 320.437 2.438 50 30 DEEARN Cn1cnnc1SCC(=O)Nc1ccccc1SCC#N ZINC000006063515 527528645 /nfs/dbraw/zinc/52/86/45/527528645.db2.gz CLWILVQBQRQVNP-UHFFFAOYSA-N 0 0 319.415 2.162 50 30 DEEARN N#C[C@@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)c1ccccc1F ZINC000078986307 622795815 /nfs/dbraw/zinc/79/58/15/622795815.db2.gz HFKSAICINGKDME-OJXHRBAXSA-N 0 0 323.327 2.319 50 30 DEEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1CCN(C)CC1 ZINC000102241587 625209269 /nfs/dbraw/zinc/20/92/69/625209269.db2.gz KEWQZVLFZPOBPD-AQTBWJFISA-N 0 0 313.445 2.114 50 30 DEEARN C=C(C)CNC(=O)c1cc(COc2ccc3c(c2)OCO3)n[nH]1 ZINC000012300746 636129811 /nfs/dbraw/zinc/12/98/11/636129811.db2.gz MWCIXDSWVLKTGS-UHFFFAOYSA-N 0 0 315.329 2.023 50 30 DEEARN C=C(C)C[C@H](C)C(=O)N[C@@H]1C[C@H](C(=O)OC(C)(C)C)C[C@H]1O ZINC000585126933 790318126 /nfs/dbraw/zinc/31/81/26/790318126.db2.gz LSHDXNMIEBOCNF-IGQOVBAYSA-N 0 0 311.422 2.186 50 30 DEEARN N#Cc1c[nH]c(C(=O)N(Cc2ccccn2)C[C@H]2CCCO2)c1 ZINC000952979733 792845302 /nfs/dbraw/zinc/84/53/02/792845302.db2.gz OJWPXGHASSEBMI-OAHLLOKOSA-N 0 0 310.357 2.103 50 30 DEEARN COC(=O)c1cc(Br)oc1CNC[C@H](C)C#N ZINC000952995733 792895015 /nfs/dbraw/zinc/89/50/15/792895015.db2.gz XENZZTQFCDZHGG-SSDOTTSWSA-N 0 0 301.140 2.078 50 30 DEEARN CCN(Cc1nc(C(C)C)no1)C(=O)c1cc(C#N)cn1C ZINC001506403288 1061945238 /nfs/dbraw/zinc/94/52/38/1061945238.db2.gz SUDDZCFDTPKOBY-UHFFFAOYSA-N 0 0 301.350 2.065 50 30 DEEARN Cn1nc2c(c1NC(=O)c1cc(F)cc(C#N)c1)CSC2 ZINC001506408370 1061951898 /nfs/dbraw/zinc/95/18/98/1061951898.db2.gz XSUKGBFEHSWXJQ-UHFFFAOYSA-N 0 0 302.334 2.430 50 30 DEEARN Cn1ncc(Oc2ccccc2C#N)c(Br)c1=O ZINC000079034915 185147695 /nfs/dbraw/zinc/14/76/95/185147695.db2.gz VLLMKZMGJVNILZ-UHFFFAOYSA-N 0 0 306.119 2.207 50 30 DEEARN CC[S@](=O)[C@@H]1CCC[C@@H](NC(=O)NCCc2ccco2)C1 ZINC000330885606 529453737 /nfs/dbraw/zinc/45/37/37/529453737.db2.gz QTKYVNZEQZOGPH-YOEYROIRSA-N 0 0 312.435 2.406 50 30 DEEARN N#C[C@H](NC(=O)c1ncn(-c2ccccc2)n1)C1CCCCC1 ZINC000092364086 185314016 /nfs/dbraw/zinc/31/40/16/185314016.db2.gz JBKRQBMXILAHFS-HNNXBMFYSA-N 0 0 309.373 2.470 50 30 DEEARN CCCC[C@H]1C(=O)N(C)CCN1C(=O)Nc1cccc(C#N)c1 ZINC000082121169 192359244 /nfs/dbraw/zinc/35/92/44/192359244.db2.gz TZFSSDPNIQPIJU-HNNXBMFYSA-N 0 0 314.389 2.423 50 30 DEEARN CN(C)c1ccnc(C(=O)N(CCC#N)Cc2ccccn2)c1 ZINC000097101910 529796586 /nfs/dbraw/zinc/79/65/86/529796586.db2.gz LRAVXIUDSGTIJG-UHFFFAOYSA-N 0 0 309.373 2.099 50 30 DEEARN N#Cc1cc(NCCNC(=O)c2cccs2)ccc1[N+](=O)[O-] ZINC000097144507 185415564 /nfs/dbraw/zinc/41/55/64/185415564.db2.gz XRWJFIQXMFHDNH-UHFFFAOYSA-N 0 0 316.342 2.370 50 30 DEEARN C[C@@](C#N)(NC(=O)c1cccc(CN2CCCC2=O)c1)C1CC1 ZINC000083862116 539390369 /nfs/dbraw/zinc/39/03/69/539390369.db2.gz FQKSEPMGWCWHEQ-SFHVURJKSA-N 0 0 311.385 2.231 50 30 DEEARN COCCN(CC(F)F)C(=O)[C@H](C)Oc1cccc(C#N)c1 ZINC000083888378 539391551 /nfs/dbraw/zinc/39/15/51/539391551.db2.gz ZDKZMCVUKVJTEB-NSHDSACASA-N 0 0 312.316 2.066 50 30 DEEARN CCCC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\OCC ZINC000100162638 282598076 /nfs/dbraw/zinc/59/80/76/282598076.db2.gz WULKMVHJDWOWAT-AHTQIVJMSA-N 0 0 311.378 2.153 50 30 DEEARN COC(=O)c1n[nH]cc1-c1c2c(nc(N)c1C#N)[C@H](C)SC2 ZINC000071750029 191021604 /nfs/dbraw/zinc/02/16/04/191021604.db2.gz UUXNQWOKVHUIOV-LURJTMIESA-N 0 0 315.358 2.020 50 30 DEEARN C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N1Cc1cccs1 ZINC000072239761 191082474 /nfs/dbraw/zinc/08/24/74/191082474.db2.gz HCCWJVLZLXOROH-CQSZACIVSA-N 0 0 304.415 2.440 50 30 DEEARN CC(=O)N[C@@H](C)C(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl ZINC000072281853 191102986 /nfs/dbraw/zinc/10/29/86/191102986.db2.gz GPRHHEHWJLXQBU-CPCISQLKSA-N 0 0 314.172 2.199 50 30 DEEARN C#CCN(Cc1sccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000225622945 186284324 /nfs/dbraw/zinc/28/43/24/186284324.db2.gz IMAREBLJJFYUIE-JTQLQIEISA-N 0 0 303.836 2.024 50 30 DEEARN NC(=O)C1CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1 ZINC000000128399 180702263 /nfs/dbraw/zinc/70/22/63/180702263.db2.gz NBWXKLMGDJKQEX-UHFFFAOYSA-N 0 0 322.364 2.017 50 30 DEEARN CCC(=O)O[C@@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000000365724 180768231 /nfs/dbraw/zinc/76/82/31/180768231.db2.gz LFKACUPODJLASZ-JTQLQIEISA-N 0 0 303.701 2.404 50 30 DEEARN C=CCn1c(S[C@H](C)C(N)=O)nc2ccc(Cl)cc2c1=O ZINC000003369989 181012376 /nfs/dbraw/zinc/01/23/76/181012376.db2.gz KLMDDZRRHQLVEE-MRVPVSSYSA-N 0 0 323.805 2.202 50 30 DEEARN C=CCNC(=O)CN(CC)CC(=O)Nc1cc(Cl)ccc1C ZINC000003427378 181018194 /nfs/dbraw/zinc/01/81/94/181018194.db2.gz WDMNTSXDLVXERY-UHFFFAOYSA-N 0 0 323.824 2.211 50 30 DEEARN CCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000003526595 181030587 /nfs/dbraw/zinc/03/05/87/181030587.db2.gz GKSSTHMEFUBOEX-FOWTUZBSSA-N 0 0 304.371 2.398 50 30 DEEARN CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccccn1)O2 ZINC000005823261 353995449 /nfs/dbraw/zinc/99/54/49/353995449.db2.gz IPNKUMLEOVIXCR-VGOVLVCLSA-N 0 0 321.340 2.446 50 30 DEEARN Cc1ccc(-n2nc(C(=O)N(C)CC#N)nc2-c2ccco2)cc1 ZINC000034911459 354161894 /nfs/dbraw/zinc/16/18/94/354161894.db2.gz MUABAAZLHOQRKC-UHFFFAOYSA-N 0 0 321.340 2.431 50 30 DEEARN Cc1noc(C)c1S(=O)(=O)N(CCC#N)Cc1ccccc1 ZINC000004325322 181098231 /nfs/dbraw/zinc/09/82/31/181098231.db2.gz NMKNTFVRWUXKDL-UHFFFAOYSA-N 0 0 319.386 2.396 50 30 DEEARN Cc1nn(-c2cc(Oc3ccccc3F)ncn2)c(N)c1C#N ZINC000004667855 181134306 /nfs/dbraw/zinc/13/43/06/181134306.db2.gz USIHZWICORQNJQ-UHFFFAOYSA-N 0 0 310.292 2.356 50 30 DEEARN CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1cccc(F)c1 ZINC000004682454 181136608 /nfs/dbraw/zinc/13/66/08/181136608.db2.gz APGOBHKIWZQIMF-RVKFIKGJSA-N 0 0 308.334 2.465 50 30 DEEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cccc(F)c1 ZINC000004716233 181141988 /nfs/dbraw/zinc/14/19/88/181141988.db2.gz QLMTZZKQHVZWDD-AWEZNQCLSA-N 0 0 314.320 2.435 50 30 DEEARN N#Cc1ccc(CNC(=O)c2ccccc2N2CCOCC2)cc1 ZINC000061139249 354623390 /nfs/dbraw/zinc/62/33/90/354623390.db2.gz QUAINMWBRWXKNG-UHFFFAOYSA-N 0 0 321.380 2.325 50 30 DEEARN CCc1nc([C@@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)no1 ZINC000072279229 354900426 /nfs/dbraw/zinc/90/04/26/354900426.db2.gz GVNRUBXSVNMLNS-GFCCVEGCSA-N 0 0 312.377 2.295 50 30 DEEARN N#Cc1ccc(N2CCCN(C(N)=O)CC2)cc1C(F)(F)F ZINC000075138977 191429580 /nfs/dbraw/zinc/42/95/80/191429580.db2.gz UIIVRIAWKRAMKP-UHFFFAOYSA-N 0 0 312.295 2.168 50 30 DEEARN C=CCCO[C@H](C)C(=O)OC[C@H]1CCCN1c1ccc(C)nn1 ZINC000078876003 355282067 /nfs/dbraw/zinc/28/20/67/355282067.db2.gz LYOZGSXOBQHEQH-HUUCEWRRSA-N 0 0 319.405 2.278 50 30 DEEARN COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl ZINC000005031717 181194004 /nfs/dbraw/zinc/19/40/04/181194004.db2.gz DYISXYHGGZUTHI-NXEZZACHSA-N 0 0 319.748 2.468 50 30 DEEARN CC[C@H](C)[C@@H](NCc1ccc(C#N)cc1Br)C(N)=O ZINC000097233201 355703363 /nfs/dbraw/zinc/70/33/63/355703363.db2.gz ASWNDUDPWDQHST-TVQRCGJNSA-N 0 0 324.222 2.310 50 30 DEEARN C#Cc1cccc(N(CC(=O)NC)C(=O)c2ccncc2CC)c1 ZINC000097373917 355703761 /nfs/dbraw/zinc/70/37/61/355703761.db2.gz JZKUSTAWFOTQRX-UHFFFAOYSA-N 0 0 321.380 2.018 50 30 DEEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O ZINC000005217023 181218286 /nfs/dbraw/zinc/21/82/86/181218286.db2.gz QGZAGHACVJKVTG-CHHVJCJISA-N 0 0 311.293 2.250 50 30 DEEARN N#C[C@@H](CC1CC1)C(=O)NCC(=O)Nc1ccc(Cl)cc1 ZINC000170595783 355986937 /nfs/dbraw/zinc/98/69/37/355986937.db2.gz GVUROASCESMEMO-LLVKDONJSA-N 0 0 305.765 2.335 50 30 DEEARN C=CCN=C1NN=C(c2cc(C)n(CCOC)c2C)CS1 ZINC000005261949 181223743 /nfs/dbraw/zinc/22/37/43/181223743.db2.gz FSOSHAHHKRBKOE-UHFFFAOYSA-N 0 0 306.435 2.334 50 30 DEEARN C=CCNC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O ZINC000005304260 181228440 /nfs/dbraw/zinc/22/84/40/181228440.db2.gz LAQXRXLRJPWFLZ-UHFFFAOYSA-N 0 0 319.364 2.361 50 30 DEEARN N#Cc1ccc(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1 ZINC000003517200 283138740 /nfs/dbraw/zinc/13/87/40/283138740.db2.gz YJNDMYTWXFOKTQ-LJQANCHMSA-N 0 0 317.348 2.452 50 30 DEEARN N#CCC[C@@H](C#N)CN1C(=O)C[C@]2(CCc3ccccc32)C1=O ZINC000195556970 356257170 /nfs/dbraw/zinc/25/71/70/356257170.db2.gz HNABWBZRSZPMBJ-UGSOOPFHSA-N 0 0 307.353 2.073 50 30 DEEARN N#Cc1cccc(C(=O)NCCc2ccc3c(c2)OCCO3)c1 ZINC000005637988 181267290 /nfs/dbraw/zinc/26/72/90/181267290.db2.gz DYMJLXRNPWLIIP-UHFFFAOYSA-N 0 0 308.337 2.302 50 30 DEEARN Cc1cc(C)c(C#N)c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)n1 ZINC000005643435 181267293 /nfs/dbraw/zinc/26/72/93/181267293.db2.gz PQBLWZIUTKQTDR-CHWSQXEVSA-N 0 0 319.430 2.298 50 30 DEEARN C=C[C@@H](C)NC(=S)NN=c1nc(SC)[nH]cc1Cl ZINC000005674276 181270746 /nfs/dbraw/zinc/27/07/46/181270746.db2.gz FNUVRUPYZWSHIS-ZCFIWIBFSA-N 0 0 303.844 2.217 50 30 DEEARN Cn1cc(C#N)cc1C(=O)Nc1cnn(Cc2ccccc2)c1 ZINC000081048363 192218982 /nfs/dbraw/zinc/21/89/82/192218982.db2.gz CABYFNGXNPWIHE-UHFFFAOYSA-N 0 0 305.341 2.394 50 30 DEEARN CCn1c(C)cc(C)c(C(=O)N2CCC[C@](C)(C#N)C2)c1=O ZINC000584900859 357330754 /nfs/dbraw/zinc/33/07/54/357330754.db2.gz PZUHUBSQWQGBNF-QGZVFWFLSA-N 0 0 301.390 2.251 50 30 DEEARN COc1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1OC ZINC000006255626 181323653 /nfs/dbraw/zinc/32/36/53/181323653.db2.gz BRNDCVZHQYAEHA-UHFFFAOYSA-N 0 0 301.350 2.169 50 30 DEEARN COCc1cccc(S(=O)(=O)N(C)[C@@](C)(C#N)C2CC2)c1 ZINC000194812289 201293389 /nfs/dbraw/zinc/29/33/89/201293389.db2.gz PHHPBNHJJDDDDB-HNNXBMFYSA-N 0 0 308.403 2.146 50 30 DEEARN N#Cc1ccc(OCC(=O)NCCOc2ccccc2F)cc1 ZINC000006508205 181347240 /nfs/dbraw/zinc/34/72/40/181347240.db2.gz LYEZMJCQPAJTPV-UHFFFAOYSA-N 0 0 314.316 2.271 50 30 DEEARN N#Cc1cccc(C(=O)Nc2ccccc2SCC(N)=O)c1 ZINC000006604765 181359919 /nfs/dbraw/zinc/35/99/19/181359919.db2.gz LNCDTGYFOXSAAO-UHFFFAOYSA-N 0 0 311.366 2.388 50 30 DEEARN CCn1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cn1 ZINC000006637201 181362954 /nfs/dbraw/zinc/36/29/54/181362954.db2.gz FLNSMBWRIHKOOS-AWEZNQCLSA-N 0 0 312.377 2.153 50 30 DEEARN CCOC(=O)c1sc(NC(=O)CC#N)c(C(=O)OCC)c1C ZINC000006783905 181387553 /nfs/dbraw/zinc/38/75/53/181387553.db2.gz VUDYKUBUYUZITN-UHFFFAOYSA-N 0 0 324.358 2.262 50 30 DEEARN COc1ccc(NC(=O)N2CCC(C#N)CC2)cc1NC(C)=O ZINC000096151184 193553272 /nfs/dbraw/zinc/55/32/72/193553272.db2.gz FKVLMDUFSAHAIY-UHFFFAOYSA-N 0 0 316.361 2.421 50 30 DEEARN N#CCCN(CC(F)(F)F)C(=O)c1cc(-n2cccn2)ccn1 ZINC000096451941 193653545 /nfs/dbraw/zinc/65/35/45/193653545.db2.gz BNWLWTYRLGIVLK-UHFFFAOYSA-N 0 0 323.278 2.185 50 30 DEEARN N#Cc1ccc(NC(=O)CCn2cnc3sccc3c2=O)cc1 ZINC000012821200 181802240 /nfs/dbraw/zinc/80/22/40/181802240.db2.gz HESVVPFAGILMFB-UHFFFAOYSA-N 0 0 324.365 2.358 50 30 DEEARN CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(C#N)cc1 ZINC000012942422 181814471 /nfs/dbraw/zinc/81/44/71/181814471.db2.gz JANVSQQVTWIJOW-OAHLLOKOSA-N 0 0 308.337 2.470 50 30 DEEARN CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000015600235 182008930 /nfs/dbraw/zinc/00/89/30/182008930.db2.gz YNOPLKIQWXAJLY-UHFFFAOYSA-N 0 0 314.366 2.355 50 30 DEEARN C=CCN1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000020160984 182194116 /nfs/dbraw/zinc/19/41/16/182194116.db2.gz QDZQSESJOBKOPZ-UHFFFAOYSA-N 0 0 309.207 2.393 50 30 DEEARN COC(=O)c1cccc(OS(=O)(=O)c2cccc(C#N)c2)c1 ZINC000021224507 182269516 /nfs/dbraw/zinc/26/95/16/182269516.db2.gz ZZVBAHFFLMGUJW-UHFFFAOYSA-N 0 0 317.322 2.113 50 30 DEEARN N#CCn1c(CSc2nncs2)nc2ccccc2c1=O ZINC000022677983 182330529 /nfs/dbraw/zinc/33/05/29/182330529.db2.gz GTBAJUFHOIUBRS-UHFFFAOYSA-N 0 0 315.383 2.064 50 30 DEEARN C=CCNC(=O)[C@@H](C)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000022787833 182335424 /nfs/dbraw/zinc/33/54/24/182335424.db2.gz WLKZPRAYOYPKOK-PYUISTEWSA-N 0 0 313.445 2.008 50 30 DEEARN C[C@]12CCC(=O)N1[C@H](C(=O)OCc1ccccc1C#N)CS2 ZINC000027258496 182467017 /nfs/dbraw/zinc/46/70/17/182467017.db2.gz KMLJTOZCEHFKKR-BBRMVZONSA-N 0 0 316.382 2.055 50 30 DEEARN C#CCN(C)C(=O)/C=C1/Sc2ccccc2N(CC=C)C1=O ZINC000037291441 182878828 /nfs/dbraw/zinc/87/88/28/182878828.db2.gz NHLDOLAKLDFGSS-NTCAYCPXSA-N 0 0 312.394 2.287 50 30 DEEARN CC[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CCO1 ZINC000040528064 183093487 /nfs/dbraw/zinc/09/34/87/183093487.db2.gz DAKWXYXPMVSTKN-NSHDSACASA-N 0 0 314.794 2.011 50 30 DEEARN C=CCNC(=O)[C@H](C)Nc1ccc(OCC(F)(F)F)nc1 ZINC000056156066 184006039 /nfs/dbraw/zinc/00/60/39/184006039.db2.gz UNYVVRBFVJHNAN-VIFPVBQESA-N 0 0 303.284 2.125 50 30 DEEARN CCOC(=O)CCN(CC1CC1)C(=O)c1cccc(C#N)c1 ZINC000058363441 184108808 /nfs/dbraw/zinc/10/88/08/184108808.db2.gz JYNWBKJVYBEGKZ-UHFFFAOYSA-N 0 0 300.358 2.364 50 30 DEEARN C#CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 ZINC000058292517 184101380 /nfs/dbraw/zinc/10/13/80/184101380.db2.gz MDEVORHRBUGHFI-RYUDHWBXSA-N 0 0 305.353 2.194 50 30 DEEARN CCN(CCC#N)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O ZINC000058406290 184113774 /nfs/dbraw/zinc/11/37/74/184113774.db2.gz LUQAWBZMUSSVRP-QGZVFWFLSA-N 0 0 314.389 2.037 50 30 DEEARN O=C(NCC#Cc1ccccc1)NC1CCN(CC(F)F)CC1 ZINC000060978276 184159007 /nfs/dbraw/zinc/15/90/07/184159007.db2.gz XRJKLSQNXQYNSB-UHFFFAOYSA-N 0 0 321.371 2.067 50 30 DEEARN CCCS(=O)(=O)c1ccccc1C(=O)N(CC)C[C@@H](C)C#N ZINC000065624465 184375494 /nfs/dbraw/zinc/37/54/94/184375494.db2.gz HIJKODVBBBKNTE-ZDUSSCGKSA-N 0 0 322.430 2.492 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)N(C)Cc2csc(C)n2)c1 ZINC000065641060 184375856 /nfs/dbraw/zinc/37/58/56/184375856.db2.gz CAGSJFBBNAAPMJ-UHFFFAOYSA-N 0 0 313.382 2.030 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)[C@H](NC(=O)c1ccco1)C(C)C ZINC000069415616 184512771 /nfs/dbraw/zinc/51/27/71/184512771.db2.gz GKUACHSTQWTYJE-TZMCWYRMSA-N 0 0 305.378 2.042 50 30 DEEARN COc1nccc(N[C@H](Cc2ccccn2)[C@H]2C[C@@H](O)C2)c1C#N ZINC000219767116 257273776 /nfs/dbraw/zinc/27/37/76/257273776.db2.gz SMUIUUOVOJZEML-SUYBPPKGSA-N 0 0 324.384 2.151 50 30 DEEARN C[C@H](CC#N)Sc1ccccc1NC(=O)CN1CCOCC1 ZINC000095953617 224537743 /nfs/dbraw/zinc/53/77/43/224537743.db2.gz APLOLGHMNRVBPT-CYBMUJFWSA-N 0 0 319.430 2.352 50 30 DEEARN C=CCNC(=O)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000071886629 184888703 /nfs/dbraw/zinc/88/87/03/184888703.db2.gz LMFJYRYNSTWWDJ-UHFFFAOYSA-N 0 0 324.446 2.243 50 30 DEEARN COc1c(C#N)ccc(=O)n1Cc1nc(C(F)(F)F)cs1 ZINC000408518373 533386605 /nfs/dbraw/zinc/38/66/05/533386605.db2.gz DTQYLTDUCGECQZ-UHFFFAOYSA-N 0 0 315.276 2.252 50 30 DEEARN COc1cccc(CC(=O)OCC(=O)Nc2cccc(C#N)c2)c1 ZINC000003240437 401723073 /nfs/dbraw/zinc/72/30/73/401723073.db2.gz LFBYOLHSRWSSTN-UHFFFAOYSA-N 0 0 324.336 2.291 50 30 DEEARN COc1cccc(C(=O)ONC(=N)c2cccc(C)c2)c1OC ZINC000005013999 401728041 /nfs/dbraw/zinc/72/80/41/401728041.db2.gz YYKDKVFUBYQZOG-UHFFFAOYSA-N 0 0 314.341 2.490 50 30 DEEARN C[C@@](C#N)(NC(=O)COC(=O)c1cc2c(s1)CCC2)C1CC1 ZINC000005308531 401729435 /nfs/dbraw/zinc/72/94/35/401729435.db2.gz VUSRYUQXYMUHIO-INIZCTEOSA-N 0 0 318.398 2.202 50 30 DEEARN N#Cc1ccsc1NC(=O)Cn1cnc2sccc2c1=O ZINC000006881116 401733253 /nfs/dbraw/zinc/73/32/53/401733253.db2.gz BWYYPQVFNHYHJK-UHFFFAOYSA-N 0 0 316.367 2.030 50 30 DEEARN COc1ccc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC ZINC000006857155 401733301 /nfs/dbraw/zinc/73/33/01/401733301.db2.gz MRVWDNAHKCZJAY-CQSZACIVSA-N 0 0 306.387 2.086 50 30 DEEARN C[C@H](C#N)Sc1nnc(-c2cccc(Br)c2)n1N ZINC000007158175 401737420 /nfs/dbraw/zinc/73/74/20/401737420.db2.gz GBNGOJRFGAVDMG-SSDOTTSWSA-N 0 0 324.207 2.426 50 30 DEEARN CC(C)CCC[C@@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 ZINC000007695705 401743097 /nfs/dbraw/zinc/74/30/97/401743097.db2.gz HLNORSOZKRFQSE-LLVKDONJSA-N 0 0 321.450 2.354 50 30 DEEARN N#CCN(CC#N)C(=O)c1csc(CCc2ccccc2)n1 ZINC000071884648 401692092 /nfs/dbraw/zinc/69/20/92/401692092.db2.gz YGEARHAQOHLHQL-UHFFFAOYSA-N 0 0 310.382 2.418 50 30 DEEARN C#CCOc1cccc(NC(=O)[C@@H](C(C)C)N2CCCC2=O)c1 ZINC000071888139 401692926 /nfs/dbraw/zinc/69/29/26/401692926.db2.gz FXJFLXUMSGQDRT-QGZVFWFLSA-N 0 0 314.385 2.284 50 30 DEEARN C#CCOc1cccc(NC(=O)c2ccc(CNC(N)=O)cc2)c1 ZINC000071888335 401693012 /nfs/dbraw/zinc/69/30/12/401693012.db2.gz IFKLDWOYQGHWEG-UHFFFAOYSA-N 0 0 323.352 2.119 50 30 DEEARN CCc1nn(Cc2csc([N+](=O)[O-])c2)c(=O)c(C#N)c1CC ZINC000071893989 401693201 /nfs/dbraw/zinc/69/32/01/401693201.db2.gz WCVYEIWUSKYUNH-UHFFFAOYSA-N 0 0 318.358 2.258 50 30 DEEARN CCc1nn(Cc2ccc(Cl)nc2)c(=O)c(C#N)c1CC ZINC000071893993 401693593 /nfs/dbraw/zinc/69/35/93/401693593.db2.gz DPSGYAJRSZSYOT-UHFFFAOYSA-N 0 0 302.765 2.336 50 30 DEEARN COc1ccc2[nH]c3c(ncn(/N=C/c4ccncc4)c3=O)c2c1 ZINC000000500130 401699660 /nfs/dbraw/zinc/69/96/60/401699660.db2.gz ROHRNOJZIPIUQP-AWQFTUOYSA-N 0 0 319.324 2.164 50 30 DEEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(C)o2)C1=O ZINC000000565365 401701107 /nfs/dbraw/zinc/70/11/07/401701107.db2.gz YPUWZFLZKQBFDD-GOSISDBHSA-N 0 0 309.321 2.028 50 30 DEEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccncc2)C1=O ZINC000000608415 401701676 /nfs/dbraw/zinc/70/16/76/401701676.db2.gz JZFHCCZVODVTKR-GOSISDBHSA-N 0 0 308.337 2.075 50 30 DEEARN N#CCCn1cc(/C=C/C(=O)N2CCOCC2)c2ccccc21 ZINC000008023771 401747543 /nfs/dbraw/zinc/74/75/43/401747543.db2.gz UXAFVBZCRULTAH-VOTSOKGWSA-N 0 0 309.369 2.427 50 30 DEEARN N#Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)cc1 ZINC000072287400 401706760 /nfs/dbraw/zinc/70/67/60/401706760.db2.gz ATSGVKPAFKUADT-FUHWJXTLSA-N 0 0 319.364 2.308 50 30 DEEARN N#C[C@H](NC(=O)c1nccn2ccnc12)c1cccc(Cl)c1 ZINC000073310147 401717404 /nfs/dbraw/zinc/71/74/04/401717404.db2.gz RZKIFEACZVRBDB-LBPRGKRZSA-N 0 0 311.732 2.377 50 30 DEEARN COc1ccccc1CN1CC(=O)C(c2nc(C)cs2)=C1N ZINC000013693390 401803270 /nfs/dbraw/zinc/80/32/70/401803270.db2.gz SZVAQDWVHQQDKT-UHFFFAOYSA-N 0 0 315.398 2.172 50 30 DEEARN C#CCNC(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1 ZINC000009155992 401759854 /nfs/dbraw/zinc/75/98/54/401759854.db2.gz MDSFNSKIYVTWOX-UHFFFAOYSA-N 0 0 316.382 2.119 50 30 DEEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2ccnc2)c1C#N ZINC000010809720 401772282 /nfs/dbraw/zinc/77/22/82/401772282.db2.gz ZKEOCOPKKIDBND-UHFFFAOYSA-N 0 0 323.356 2.453 50 30 DEEARN CCn1cc(CN(C)Cc2nc(-c3ccccn3)no2)cc1C#N ZINC000077318894 401810389 /nfs/dbraw/zinc/81/03/89/401810389.db2.gz YKZRBTRRBQAGHB-UHFFFAOYSA-N 0 0 322.372 2.457 50 30 DEEARN N#Cc1c(N)c(C(=O)c2ccc3c(c2)OCCO3)n2c1CCCC2 ZINC000012375070 401784209 /nfs/dbraw/zinc/78/42/09/401784209.db2.gz JBGCKBVRUNNTEJ-UHFFFAOYSA-N 0 0 323.352 2.280 50 30 DEEARN CN(Cc1ccccc1N1CCOCC1)c1ncccc1C#N ZINC000012534583 401787725 /nfs/dbraw/zinc/78/77/25/401787725.db2.gz VGGHGFCXYBPLMG-UHFFFAOYSA-N 0 0 308.385 2.426 50 30 DEEARN C=CCNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 ZINC000013002706 401795093 /nfs/dbraw/zinc/79/50/93/401795093.db2.gz IQAMIWVBMWIZHO-UHFFFAOYSA-N 0 0 317.414 2.029 50 30 DEEARN CCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000019313097 401822302 /nfs/dbraw/zinc/82/23/02/401822302.db2.gz SFEYIZJMDOXKBU-UHFFFAOYSA-N 0 0 301.390 2.204 50 30 DEEARN N#Cc1ccnc(N2CCN(c3cccc(F)c3C#N)CC2)c1 ZINC000024202414 401829101 /nfs/dbraw/zinc/82/91/01/401829101.db2.gz KSLBOTXZQCVUIZ-UHFFFAOYSA-N 0 0 307.332 2.291 50 30 DEEARN C#CCN1CCC(c2nc(CC(=O)Nc3ccccc3)no2)CC1 ZINC000078774410 401865389 /nfs/dbraw/zinc/86/53/89/401865389.db2.gz DHLJKMGRYBAIDX-UHFFFAOYSA-N 0 0 324.384 2.063 50 30 DEEARN COc1ccccc1NC(=O)NCCNc1ccc(C#N)cn1 ZINC000032815248 401883465 /nfs/dbraw/zinc/88/34/65/401883465.db2.gz UQMHQKDWPLQESF-UHFFFAOYSA-N 0 0 311.345 2.195 50 30 DEEARN C[C@](C#N)(NC(=O)CN1CCC[C@@H](C(F)(F)F)C1)C1CC1 ZINC000032832169 401884414 /nfs/dbraw/zinc/88/44/14/401884414.db2.gz DDZZRLUULKLOCZ-DGCLKSJQSA-N 0 0 303.328 2.069 50 30 DEEARN CCCn1nc(C(=O)N[C@@H](C)c2ccc(C#N)cc2)ccc1=O ZINC000033179305 401888887 /nfs/dbraw/zinc/88/88/87/401888887.db2.gz ZBYQYBONBLVLTD-LBPRGKRZSA-N 0 0 310.357 2.016 50 30 DEEARN O=C1c2ccccc2S(=O)(=O)C/C1=C/c1ccc(O)cc1 ZINC000033540612 401891352 /nfs/dbraw/zinc/89/13/52/401891352.db2.gz SEZMBUBXIMXMSU-XFXZXTDPSA-N 0 0 300.335 2.446 50 30 DEEARN C#CCOc1ccc([C@H]2CC(=O)Nc3n[nH]c(C)c32)cc1OC ZINC000035171183 401896585 /nfs/dbraw/zinc/89/65/85/401896585.db2.gz UVFHOOGAEYIUFI-GFCCVEGCSA-N 0 0 311.341 2.213 50 30 DEEARN C=CCN(CC(=O)c1c(C)[nH]c(C(=O)OCC)c1C)C(=O)CC ZINC000035989748 401901363 /nfs/dbraw/zinc/90/13/63/401901363.db2.gz LFPVTXOIEXRISW-UHFFFAOYSA-N 0 0 320.389 2.416 50 30 DEEARN Cc1nnc(NCCCN(C)CC(F)(F)F)c(C#N)c1C ZINC000044976097 401952384 /nfs/dbraw/zinc/95/23/84/401952384.db2.gz DZBNBUNNRYICBK-UHFFFAOYSA-N 0 0 301.316 2.261 50 30 DEEARN N#CC1(NC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)CC1 ZINC000089840962 401967340 /nfs/dbraw/zinc/96/73/40/401967340.db2.gz QJVDYKUGASKMDL-UHFFFAOYSA-N 0 0 317.352 2.266 50 30 DEEARN N#Cc1ccccc1N1CCCN(C(=O)c2ccccn2)CC1 ZINC000046849286 401973637 /nfs/dbraw/zinc/97/36/37/401973637.db2.gz UMUOAQOUIAZFNU-UHFFFAOYSA-N 0 0 306.369 2.306 50 30 DEEARN O=C(/C=C/c1csnn1)c1ccc(N2CCOCC2)cc1 ZINC000044013699 401940266 /nfs/dbraw/zinc/94/02/66/401940266.db2.gz KDHJTCJLAAEAPS-ZZXKWVIFSA-N 0 0 301.371 2.271 50 30 DEEARN CC(=O)c1ccc(F)cc1OCC(=O)N[C@](C)(C#N)C1CC1 ZINC000089331222 401942686 /nfs/dbraw/zinc/94/26/86/401942686.db2.gz FODPGSGBVYUCSJ-MRXNPFEDSA-N 0 0 304.321 2.216 50 30 DEEARN C[C@@H]1CN(CC(=O)Nc2c(C#N)oc3ccccc32)C[C@H](C)O1 ZINC000044875065 401948691 /nfs/dbraw/zinc/94/86/91/401948691.db2.gz BPYUVZXSPNOOIL-TXEJJXNPSA-N 0 0 313.357 2.352 50 30 DEEARN Cc1oc(-c2cccs2)nc1Cn1c(N)nc(C#N)c1C#N ZINC000095349521 402026397 /nfs/dbraw/zinc/02/63/97/402026397.db2.gz UOQPJMGYVDCGQI-UHFFFAOYSA-N 0 0 310.342 2.282 50 30 DEEARN C#CCNC(=O)CNC(=O)CC(c1ccccc1)c1ccccc1 ZINC000050668768 402029223 /nfs/dbraw/zinc/02/92/23/402029223.db2.gz ACKZDBVTVUJHRO-UHFFFAOYSA-N 0 0 320.392 2.074 50 30 DEEARN CSCCN(C)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096002001 402045211 /nfs/dbraw/zinc/04/52/11/402045211.db2.gz XWUVXYKKWCFBSC-UHFFFAOYSA-N 0 0 304.824 2.195 50 30 DEEARN COC(=O)N1CCC(Nc2snc(Cl)c2C#N)CC1 ZINC000048982994 402010236 /nfs/dbraw/zinc/01/02/36/402010236.db2.gz WUMLOQHHSKIRQG-UHFFFAOYSA-N 0 0 300.771 2.311 50 30 DEEARN N#CC1(NC(=O)CCSc2ccc(F)cc2)CCOCC1 ZINC000096406431 402078620 /nfs/dbraw/zinc/07/86/20/402078620.db2.gz VJEUOVDZTMRKGO-UHFFFAOYSA-N 0 0 308.378 2.497 50 30 DEEARN N#Cc1cc(F)c(N[C@H]2CC(=O)N(CC(F)(F)F)C2)c(F)c1 ZINC000096413762 402080419 /nfs/dbraw/zinc/08/04/19/402080419.db2.gz ZJPWQGAQMWLIMR-QMMMGPOBSA-N 0 0 319.233 2.412 50 30 DEEARN C=CCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1ccon1 ZINC000096427904 402084798 /nfs/dbraw/zinc/08/47/98/402084798.db2.gz DCCIKIIRVUANST-UHFFFAOYSA-N 0 0 317.370 2.064 50 30 DEEARN N#Cc1ncn(Cc2cccc(C(=O)N3CCCCC3)c2)c1C#N ZINC000097050369 402103069 /nfs/dbraw/zinc/10/30/69/402103069.db2.gz PRCZUBHWIBIQEZ-UHFFFAOYSA-N 0 0 319.368 2.301 50 30 DEEARN N#CC1(CS(=O)(=O)N2CCC[C@H]2COc2ccccc2)CC1 ZINC000097144369 402111410 /nfs/dbraw/zinc/11/14/10/402111410.db2.gz JEGYKQYSCYMMCA-AWEZNQCLSA-N 0 0 320.414 2.163 50 30 DEEARN N#CC1(CS(=O)(=O)N2CCC[C@@H]2COc2ccccc2)CC1 ZINC000097144373 402111628 /nfs/dbraw/zinc/11/16/28/402111628.db2.gz JEGYKQYSCYMMCA-CQSZACIVSA-N 0 0 320.414 2.163 50 30 DEEARN N#Cc1ncn(Cc2nnc(-c3ccc(Cl)cc3)o2)c1C#N ZINC000097235278 402119135 /nfs/dbraw/zinc/11/91/35/402119135.db2.gz GPSSOKJIORNIAH-UHFFFAOYSA-N 0 0 310.704 2.378 50 30 DEEARN C=CCO/N=C(\CCC)[C@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319560 402141041 /nfs/dbraw/zinc/14/10/41/402141041.db2.gz MSNWHIVXIUIVPC-UQVNSJMISA-N 0 0 323.389 2.319 50 30 biogenic,in-vitro DEEARN COC[C@](C)(C#N)NC(=O)/C=C\c1cnc(C(C)(C)C)s1 ZINC000098056693 402135748 /nfs/dbraw/zinc/13/57/48/402135748.db2.gz MMHOPIQVZKPKEX-XHPSBEMXSA-N 0 0 307.419 2.499 50 30 DEEARN COc1ccccc1NC1=C([N+](=O)[O-])[C@@H](O)Oc2ccccc21 ZINC000103955231 402195642 /nfs/dbraw/zinc/19/56/42/402195642.db2.gz CVJLWTZGTVFBLE-XRSZNDHCSA-N 0 0 314.297 2.172 50 30 DEEARN C#CCN(C(=O)c1ccc(-n2cnnn2)cc1)C1CCCCC1 ZINC000069382258 402221413 /nfs/dbraw/zinc/22/14/13/402221413.db2.gz VEGDNZDKBNASGE-UHFFFAOYSA-N 0 0 309.373 2.070 50 30 DEEARN Cc1nnc([C@H](C)N2CCN(c3ccc(C#N)cc3F)CC2)o1 ZINC000069453429 402224747 /nfs/dbraw/zinc/22/47/47/402224747.db2.gz ISBXGTFLZDNAEJ-NSHDSACASA-N 0 0 315.352 2.272 50 30 DEEARN C[C@H]1C[C@H](C)CN(C(=O)Cn2cc(C#N)c(=O)c3ccccc32)C1 ZINC000069741545 402242442 /nfs/dbraw/zinc/24/24/42/402242442.db2.gz HSECFIWYSWNCDP-KBPBESRZSA-N 0 0 323.396 2.378 50 30 DEEARN Cc1ccc(N2CCC[C@H](N(C)c3ccc(C#N)cn3)C2)nn1 ZINC000069809279 402244900 /nfs/dbraw/zinc/24/49/00/402244900.db2.gz JRVVJBLBANHALF-HNNXBMFYSA-N 0 0 308.389 2.157 50 30 DEEARN CCN(CC#N)C(=O)c1ccccc1SCC(=O)NC(C)C ZINC000068916357 402209332 /nfs/dbraw/zinc/20/93/32/402209332.db2.gz WSSPCXKGRIXLCL-UHFFFAOYSA-N 0 0 319.430 2.289 50 30 DEEARN COC1(CNC(=O)c2cccc(C#N)c2)Cc2ccccc2C1 ZINC000225718648 402322517 /nfs/dbraw/zinc/32/25/17/402322517.db2.gz FLVCSAOSAVJMQL-UHFFFAOYSA-N 0 0 306.365 2.472 50 30 DEEARN C=CCN1C(=O)C(=Cc2ccc(N(C)C)cc2OC)NC1=S ZINC000211009443 402278600 /nfs/dbraw/zinc/27/86/00/402278600.db2.gz PEYDWNIBCPXFMZ-UKTHLTGXSA-N 0 0 317.414 2.005 50 30 DEEARN Cc1ccc(O[C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)nn1 ZINC000225462237 402318360 /nfs/dbraw/zinc/31/83/60/402318360.db2.gz SYYHCLNJNFJVSP-MRXNPFEDSA-N 0 0 322.368 2.340 50 30 DEEARN CC[C@]1(C)NC(=O)N(N=CC=Cc2ccccc2OC)C1=O ZINC000245285171 402453015 /nfs/dbraw/zinc/45/30/15/402453015.db2.gz WDVOMVDHSGYROV-UEKKAJNLSA-N 0 0 301.346 2.415 50 30 DEEARN COc1cc(OCC(=O)NC(C2CC2)C2CC2)ccc1C#N ZINC000170614887 402507900 /nfs/dbraw/zinc/50/79/00/402507900.db2.gz PSCJGAOCOVPJEW-UHFFFAOYSA-N 0 0 300.358 2.250 50 30 DEEARN O=C(ON=Cc1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000252627301 402659651 /nfs/dbraw/zinc/65/96/51/402659651.db2.gz RREXMDPSOIGKGU-UHFFFAOYSA-N 0 0 305.202 2.287 50 30 DEEARN C=CCN(C)C(=O)N[C@@H](c1cnn(C)c1)c1ccc(F)cc1 ZINC000253429340 402666546 /nfs/dbraw/zinc/66/65/46/402666546.db2.gz CPSAFUFTIPDMHU-OAHLLOKOSA-N 0 0 302.353 2.476 50 30 DEEARN CC[C@]1(C)NC(=O)N(N=C2CCCOc3ccc(F)cc32)C1=O ZINC000254489168 402670659 /nfs/dbraw/zinc/67/06/59/402670659.db2.gz STNSWUQIYSUMRF-INIZCTEOSA-N 0 0 319.336 2.423 50 30 DEEARN COC(=O)c1ccc(C=NNC(=S)NCc2ccco2)cc1 ZINC000254619829 402671320 /nfs/dbraw/zinc/67/13/20/402671320.db2.gz DZNWFQFVFKPWMT-UHFFFAOYSA-N 0 0 317.370 2.064 50 30 DEEARN COc1ccc(NC(=S)NN=Cc2cccn2C)cc1OC ZINC000254752736 402671642 /nfs/dbraw/zinc/67/16/42/402671642.db2.gz OEAPTHDWXMLAQB-UHFFFAOYSA-N 0 0 318.402 2.363 50 30 DEEARN CCOc1cc(NC2CCN(c3ccc(C#N)nc3)CC2)ncn1 ZINC000184124512 402820396 /nfs/dbraw/zinc/82/03/96/402820396.db2.gz OAEPMSQGRYNRJK-UHFFFAOYSA-N 0 0 324.388 2.223 50 30 DEEARN N#Cc1cccnc1N1CCC(NC(=O)C[C@H]2C=CCC2)CC1 ZINC000299773409 403570485 /nfs/dbraw/zinc/57/04/85/403570485.db2.gz AKPBQNLFSKUOJZ-AWEZNQCLSA-N 0 0 310.401 2.395 50 30 DEEARN C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(Br)c1 ZINC000132269752 196240375 /nfs/dbraw/zinc/24/03/75/196240375.db2.gz NPOSYYNWFMINLM-SECBINFHSA-N 0 0 324.178 2.148 50 30 DEEARN C[C@](O)(CNC(=O)Nc1ccn(CCC#N)n1)C1CCCCC1 ZINC000192269699 225130195 /nfs/dbraw/zinc/13/01/95/225130195.db2.gz ZKYLPOFWOHSWIT-INIZCTEOSA-N 0 0 319.409 2.250 50 30 DEEARN Cc1nn(C)c(C)c1C(=O)N1CCC[C@]2(CCCCO2)[C@@H]1C#N ZINC000242191279 225216752 /nfs/dbraw/zinc/21/67/52/225216752.db2.gz XEGWRBSOPBEDJM-WMLDXEAASA-N 0 0 316.405 2.104 50 30 DEEARN Cc1c(NC(=O)c2cc(N(C)C)nc3ccccc32)nnn1C ZINC000328597399 225772676 /nfs/dbraw/zinc/77/26/76/225772676.db2.gz GRNTVNURJCIDRC-UHFFFAOYSA-N 0 0 310.361 2.374 50 30 DEEARN N#Cc1cccnc1NCCNC(=O)c1ccc2c(c1)CCC2 ZINC000047253191 424824003 /nfs/dbraw/zinc/82/40/03/424824003.db2.gz NCKZICBPSUVLKL-UHFFFAOYSA-N 0 0 306.369 2.284 50 30 DEEARN N#Cc1cccnc1NCCNC(=O)/C=C/c1ccc(F)cc1 ZINC000047252775 424824389 /nfs/dbraw/zinc/82/43/89/424824389.db2.gz GHYNXMJLEWGZNP-VMPITWQZSA-N 0 0 310.332 2.334 50 30 DEEARN CC(=O)c1csc(NC(=O)COc2cccc(C#N)c2)n1 ZINC000044906572 424813903 /nfs/dbraw/zinc/81/39/03/424813903.db2.gz KKQOEOLBCQJBRF-UHFFFAOYSA-N 0 0 301.327 2.235 50 30 DEEARN C=C(Br)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000048833598 424835970 /nfs/dbraw/zinc/83/59/70/424835970.db2.gz JWMDPVLMDOUPNC-UHFFFAOYSA-N 0 0 311.091 2.099 50 30 DEEARN CC(C)CNC(=O)[C@@H](C#N)C(=O)C[C@@H]1OCCc2ccccc21 ZINC000101162114 424846429 /nfs/dbraw/zinc/84/64/29/424846429.db2.gz WLENWNPGCSOTLV-RDJZCZTQSA-N 0 0 314.385 2.172 50 30 DEEARN N#CC(C(=O)N1CCSCC1)=C(O)C=Cc1ccc(F)cc1 ZINC000101087063 424846530 /nfs/dbraw/zinc/84/65/30/424846530.db2.gz QMNDVUBSSMFEJI-BOTMBNHJSA-N 0 0 318.373 2.123 50 30 DEEARN Cc1nc(C=CC(=O)[C@H](C#N)C(=O)Nc2ccccn2)cs1 ZINC000104130286 424849081 /nfs/dbraw/zinc/84/90/81/424849081.db2.gz KLQBZTUCYUEBRW-FJOGCWAESA-N 0 0 312.354 2.207 50 30 DEEARN C=CCN1CC(=O)N2[C@@H](C)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000000490529 275744943 /nfs/dbraw/zinc/74/49/43/275744943.db2.gz CXYFUCMNYHUKGH-NHYWBVRUSA-N 0 0 309.369 2.010 50 30 biogenic DEEARN C=C(Br)CN1CCC2(CC1)[C@H](OCC)C[C@@H]2O ZINC000096421791 277761623 /nfs/dbraw/zinc/76/16/23/277761623.db2.gz BHVMXQLFSRAWKK-NWDGAFQWSA-N 0 0 304.228 2.147 50 30 DEEARN CCOC(=O)Cn1c(-c2ccc(F)cc2)ccc(C#N)c1=O ZINC000003128226 279567632 /nfs/dbraw/zinc/56/76/32/279567632.db2.gz OSTZKRBADSOPFO-UHFFFAOYSA-N 0 0 300.289 2.089 50 30 DEEARN C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H](C)CO1 ZINC000040527973 288239750 /nfs/dbraw/zinc/23/97/50/288239750.db2.gz MYBYRGUCMRWGMJ-NXEZZACHSA-N 0 0 314.794 2.010 50 30 DEEARN N#C[C@H]1CSCCN1C(=O)c1cc(F)c(F)c(F)c1F ZINC000271712706 294851570 /nfs/dbraw/zinc/85/15/70/294851570.db2.gz JXWASLHWXCILQN-LURJTMIESA-N 0 0 304.268 2.324 50 30 DEEARN N#C[C@H]1CSCCN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000271673035 294852351 /nfs/dbraw/zinc/85/23/51/294852351.db2.gz BETDULDIHLABQJ-VIFPVBQESA-N 0 0 311.750 2.329 50 30 DEEARN CCn1c2ccc(C#N)cc2nc1NC(=O)c1cnc(C)cn1 ZINC000095449934 484017294 /nfs/dbraw/zinc/01/72/94/484017294.db2.gz HMWBHUMABBGSEA-UHFFFAOYSA-N 0 0 306.329 2.279 50 30 DEEARN CC(C)[C@@H]1NC(=O)N(c2ccc(Br)cc2)OC1=O ZINC000000213014 519806608 /nfs/dbraw/zinc/80/66/08/519806608.db2.gz DHIHVLLYQXDCGV-JTQLQIEISA-N 0 0 313.151 2.462 50 30 DEEARN CCCC(=O)N1CCC[C@@H]1C(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000069562444 519867529 /nfs/dbraw/zinc/86/75/29/519867529.db2.gz YEVLYGNHMHZGFI-VXGBXAGGSA-N 0 0 305.403 2.419 50 30 DEEARN CCOCCCC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000072284719 521693691 /nfs/dbraw/zinc/69/36/91/521693691.db2.gz UWPDKNPZLPAITD-KRWDZBQOSA-N 0 0 315.417 2.040 50 30 DEEARN COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OC(C)C ZINC000003947291 521996697 /nfs/dbraw/zinc/99/66/97/521996697.db2.gz VIQNCBRTSTTZDH-RQZCQDPDSA-N 0 0 316.361 2.320 50 30 DEEARN COc1ccccc1C=NNc1cn[nH]c(=O)c1Br ZINC000031833877 524325942 /nfs/dbraw/zinc/32/59/42/524325942.db2.gz NDIPDULUNWLCJP-NSIKDUERSA-N 0 0 323.150 2.399 50 30 DEEARN N#C[C@H](NC(=O)COC[C@H]1CCCO1)c1cccc(Cl)c1 ZINC000079095259 526509985 /nfs/dbraw/zinc/50/99/85/526509985.db2.gz QPRJZOWZGCLYTC-KGLIPLIRSA-N 0 0 308.765 2.216 50 30 DEEARN N#C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C1CCCCC1 ZINC000071908674 526510086 /nfs/dbraw/zinc/51/00/86/526510086.db2.gz DFGPHQZQQKVNHP-STQMWFEESA-N 0 0 307.423 2.417 50 30 DEEARN CC(C)(CN1CCOCC1)NC(=O)c1ccc(F)c(C#N)c1 ZINC000331319606 527082434 /nfs/dbraw/zinc/08/24/34/527082434.db2.gz DTAURAPGQAKBIE-UHFFFAOYSA-N 0 0 305.353 2.113 50 30 DEEARN CC(C)[C@H](NC(=O)c1ccccc1)c1nnn(CCCC#N)n1 ZINC000096409199 529111427 /nfs/dbraw/zinc/11/14/27/529111427.db2.gz SLSIQMHIEXLSNG-AWEZNQCLSA-N 0 0 312.377 2.104 50 30 DEEARN COc1ccc(/C=C\C(=O)c2cccc(-n3cnnn3)c2)cc1O ZINC000097992400 625399101 /nfs/dbraw/zinc/39/91/01/625399101.db2.gz RRDRNGOXHYIABS-ALCCZGGFSA-N 0 0 322.324 2.273 50 30 DEEARN CC(=NNC(=S)NCCc1ccccc1)c1csc(N)n1 ZINC000263630060 648705277 /nfs/dbraw/zinc/70/52/77/648705277.db2.gz FEKKHJVKVZJSFS-UHFFFAOYSA-N 0 0 319.459 2.156 50 30 DEEARN O=C(CON=Cc1cccc([N+](=O)[O-])c1)NC1CCCCC1 ZINC000254311981 685197729 /nfs/dbraw/zinc/19/77/29/685197729.db2.gz ZOJLPCMKJPNPRE-UHFFFAOYSA-N 0 0 305.334 2.394 50 30 DEEARN C=C(C)C[C@H](C)C(=O)N[C@H](Cc1ccccc1O)C(=O)OC ZINC000585128096 790322484 /nfs/dbraw/zinc/32/24/84/790322484.db2.gz RSPOWAHPBMMEES-GXTWGEPZSA-N 0 0 305.374 2.195 50 30 DEEARN C=CCCC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)OC(C)(C)C ZINC000585087867 789689792 /nfs/dbraw/zinc/68/97/92/789689792.db2.gz YTKGHRTXKGZUEN-ZDUSSCGKSA-N 0 0 324.421 2.428 50 30 DEEARN C#CCCC1(CCC(=O)N2CC[C@@H](Oc3ccncc3)C2)N=N1 ZINC000952880835 792794462 /nfs/dbraw/zinc/79/44/62/792794462.db2.gz IWRLPIULHWRRKY-OAHLLOKOSA-N 0 0 312.373 2.417 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@H]2c2noc(C)n2)N=N1 ZINC000952880804 792794869 /nfs/dbraw/zinc/79/48/69/792794869.db2.gz IKCLIVFRAWNUFK-LBPRGKRZSA-N 0 0 301.350 2.397 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC(c3nc(C)no3)CC2)N=N1 ZINC000952881613 792795584 /nfs/dbraw/zinc/79/55/84/792795584.db2.gz QJCRZAAWUPHRNV-UHFFFAOYSA-N 0 0 315.377 2.440 50 30 DEEARN C[S@](=O)C[C@@H](NC(=O)c1sccc1C#N)c1ccccc1 ZINC000078972204 185138228 /nfs/dbraw/zinc/13/82/28/185138228.db2.gz DKFIWYHPGHXOJD-LRTDBIEQSA-N 0 0 318.423 2.469 50 30 DEEARN C=CCNc1nnc(Sc2c(C)c(C)nc3ncnn32)s1 ZINC000079022755 185147124 /nfs/dbraw/zinc/14/71/24/185147124.db2.gz DPBCMLNNKGGBJU-UHFFFAOYSA-N 0 0 319.419 2.342 50 30 DEEARN CCN(CCC#N)C(=O)CNc1cc(F)ccc1-n1cccn1 ZINC000088533303 185255043 /nfs/dbraw/zinc/25/50/43/185255043.db2.gz CRECVNOPIZGRQN-UHFFFAOYSA-N 0 0 315.352 2.185 50 30 DEEARN CCCC[C@@H]1C(=O)N(C)CCN1C(=O)Nc1cccc(C#N)c1 ZINC000082121168 192359486 /nfs/dbraw/zinc/35/94/86/192359486.db2.gz TZFSSDPNIQPIJU-OAHLLOKOSA-N 0 0 314.389 2.423 50 30 DEEARN COc1cccc(CCCn2cc([N+](=O)[O-])cc(C#N)c2=O)c1 ZINC000095401147 185354261 /nfs/dbraw/zinc/35/42/61/185354261.db2.gz WJEJONWNJUNPCV-UHFFFAOYSA-N 0 0 313.313 2.270 50 30 DEEARN COC(=O)C[C@@H]1CSCCN1Cc1ccc(F)cc1C#N ZINC000095417556 185359382 /nfs/dbraw/zinc/35/93/82/185359382.db2.gz AIHMNVCHPQHNBE-CQSZACIVSA-N 0 0 308.378 2.178 50 30 DEEARN COc1ccc(C2(CNS(=O)(=O)CC#N)CCCCC2)cc1 ZINC000095439630 185365920 /nfs/dbraw/zinc/36/59/20/185365920.db2.gz HIOGPQGSOCEGPP-UHFFFAOYSA-N 0 0 322.430 2.340 50 30 DEEARN N#CCS(=O)(=O)NCCCOc1ccc(Cl)cc1Cl ZINC000095439639 185366022 /nfs/dbraw/zinc/36/60/22/185366022.db2.gz KEVAPMPAWQZJGL-UHFFFAOYSA-N 0 0 323.201 2.205 50 30 DEEARN N#C[C@H](NC(=O)c1ccccc1-n1ccnn1)c1ccccc1F ZINC000097085809 185407997 /nfs/dbraw/zinc/40/79/97/185407997.db2.gz KHQFHLNJCJLJQW-HNNXBMFYSA-N 0 0 321.315 2.401 50 30 DEEARN C=CCO[C@H]1CCN(S(=O)(=O)c2c(F)cccc2Cl)C1 ZINC000097147264 185416081 /nfs/dbraw/zinc/41/60/81/185416081.db2.gz DHGHHKZFWVRZSG-JTQLQIEISA-N 0 0 319.785 2.445 50 30 DEEARN CN(CCC#N)S(=O)(=O)N[C@@H]1CCC[C@H]1Cc1ccccc1 ZINC000247977421 529869574 /nfs/dbraw/zinc/86/95/74/529869574.db2.gz IRHKVUMPFSXYFP-JKSUJKDBSA-N 0 0 321.446 2.078 50 30 DEEARN CC(C)CN1C[C@H](C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)CC1=O ZINC000084544228 539396256 /nfs/dbraw/zinc/39/62/56/539396256.db2.gz BCWQZHOXXAAVPM-OLZOCXBDSA-N 0 0 324.384 2.244 50 30 DEEARN N#CC1(NC(=O)Cn2ccc3ccc(Cl)cc32)CCOCC1 ZINC000115468613 185686571 /nfs/dbraw/zinc/68/65/71/185686571.db2.gz SRIVLTWQSKKXFE-UHFFFAOYSA-N 0 0 317.776 2.484 50 30 DEEARN CC(=O)Nc1ccc(C)cc1NCC(=O)N[C@@](C)(C#N)C(C)C ZINC000068962346 190791134 /nfs/dbraw/zinc/79/11/34/190791134.db2.gz SUYYLNRNCFADHG-KRWDZBQOSA-N 0 0 316.405 2.420 50 30 DEEARN CN(Cc1ccccn1)C(=O)NCCOc1ccc(C#N)cc1 ZINC000080468680 192160332 /nfs/dbraw/zinc/16/03/32/192160332.db2.gz QUODQGBQNMIDFR-UHFFFAOYSA-N 0 0 310.357 2.174 50 30 DEEARN CCOC(=O)N1c2cc(OC)c(OC)cc2C(=O)C(=CN)[C@@H]1C ZINC000071769523 191030422 /nfs/dbraw/zinc/03/04/22/191030422.db2.gz BBESKHDUURDXBF-OHMLCJAVSA-N 0 0 320.345 2.094 50 30 DEEARN Cn1ncc2c1nc(-c1cccnc1)nc2N1CCC[C@H](C#N)C1 ZINC000072150398 191055831 /nfs/dbraw/zinc/05/58/31/191055831.db2.gz JFVFKKWZHCWXEN-GFCCVEGCSA-N 0 0 319.372 2.165 50 30 DEEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccccc2)C1=O ZINC000000279645 180745879 /nfs/dbraw/zinc/74/58/79/180745879.db2.gz LINGPEQJFQGRSL-LJQANCHMSA-N 0 0 305.333 2.127 50 30 DEEARN COc1ccc(OC)c([C@@H]2NC(=O)N(C)C3=C2C(=O)CCC3)c1 ZINC000002701461 180947539 /nfs/dbraw/zinc/94/75/39/180947539.db2.gz QTZTZHYFMPKXJV-INIZCTEOSA-N 0 0 316.357 2.407 50 30 DEEARN N#Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1 ZINC000003242039 180995234 /nfs/dbraw/zinc/99/52/34/180995234.db2.gz SJQJICDNDWHOJD-UHFFFAOYSA-N 0 0 300.339 2.344 50 30 DEEARN COc1ccc2ccccc2c1C=NNc1[nH]c(=O)nnc1C ZINC000003947133 181058874 /nfs/dbraw/zinc/05/88/74/181058874.db2.gz WYGNHBPYARXEJY-RQZCQDPDSA-N 0 0 309.329 2.081 50 30 DEEARN O=[N+]([O-])c1cc(C=Nn2cncn2)ccc1N1CCCCC1 ZINC000027497176 354092800 /nfs/dbraw/zinc/09/28/00/354092800.db2.gz XNUHGUATTPRCJQ-UHFFFAOYSA-N 0 0 300.322 2.059 50 30 DEEARN C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 ZINC000004163866 181079926 /nfs/dbraw/zinc/07/99/26/181079926.db2.gz WHSLHTHZZIKJBD-CQSZACIVSA-N 0 0 302.330 2.052 50 30 DEEARN O=C(c1cccs1)C1=C(O)C(=O)N[C@H]1c1ccc(O)cc1 ZINC000004453208 181110870 /nfs/dbraw/zinc/11/08/70/181110870.db2.gz CZIVNLLSQDOXDK-LBPRGKRZSA-N 0 0 301.323 2.320 50 30 DEEARN O=C1CSC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000004698598 181138506 /nfs/dbraw/zinc/13/85/06/181138506.db2.gz GLHVVMSGJMPJOU-UUILKARUSA-N 0 0 315.763 2.442 50 30 DEEARN N#Cc1cn(-c2ccc(NC(=O)c3ccc(F)nc3)cc2)nc1N ZINC000073647423 354973967 /nfs/dbraw/zinc/97/39/67/354973967.db2.gz ARXZCCRHLSOYTK-UHFFFAOYSA-N 0 0 322.303 2.113 50 30 DEEARN Cc1occc1CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000075122389 355070497 /nfs/dbraw/zinc/07/04/97/355070497.db2.gz VVFCCAOONVEYLF-UHFFFAOYSA-N 0 0 313.357 2.014 50 30 DEEARN N#C[C@@H]1CCCC[C@H]1OC(=O)C1CCN(c2cnccn2)CC1 ZINC000076094470 355125614 /nfs/dbraw/zinc/12/56/14/355125614.db2.gz SMSQWZBJALXZCX-LSDHHAIUSA-N 0 0 314.389 2.319 50 30 DEEARN COc1cc(N=NCc2cc(Br)ccc2O)ncn1 ZINC000004947142 181177531 /nfs/dbraw/zinc/17/75/31/181177531.db2.gz WZFOALHVPJWRSM-OMCISZLKSA-N 0 0 323.150 2.399 50 30 DEEARN CNC(=O)[C@@H](C#N)C(=O)CCCc1ccc(OC)cc1Cl ZINC000078748051 355276290 /nfs/dbraw/zinc/27/62/90/355276290.db2.gz DZWDCPQVOBUATB-LBPRGKRZSA-N 0 0 308.765 2.126 50 30 DEEARN C=CC[C@H]1S/C(=N\N=C/c2ccc(N(C)C)cc2)NC1=O ZINC000005009199 181190090 /nfs/dbraw/zinc/19/00/90/181190090.db2.gz ZAILFKFWNRWEBU-YDRQLGOLSA-N 0 0 302.403 2.250 50 30 DEEARN N#Cc1c[nH]c(C(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)c1 ZINC000097212824 355702151 /nfs/dbraw/zinc/70/21/51/355702151.db2.gz UVLLBNITUPFSKA-AWEZNQCLSA-N 0 0 323.274 2.066 50 30 DEEARN CN(CCCS(C)(=O)=O)c1cc(C#N)ccc1C(F)(F)F ZINC000097104687 355702299 /nfs/dbraw/zinc/70/22/99/355702299.db2.gz OEKGHPAXZKAUEC-UHFFFAOYSA-N 0 0 320.336 2.448 50 30 DEEARN CC(=O)c1ccc(F)cc1NCC(=O)N[C@](C)(C#N)C1CC1 ZINC000097371495 355704206 /nfs/dbraw/zinc/70/42/06/355704206.db2.gz GANSZBIAFDDQIW-MRXNPFEDSA-N 0 0 303.337 2.249 50 30 DEEARN C=C(Br)CNC(=O)N[C@@H]1CCO[C@H](C2CC2)C1 ZINC000119519074 355786735 /nfs/dbraw/zinc/78/67/35/355786735.db2.gz XGVKMKFMXBRAAF-MNOVXSKESA-N 0 0 303.200 2.152 50 30 DEEARN CCN1CCN(c2oc(-c3ccccc3OC)nc2C#N)CC1 ZINC000005185244 181214675 /nfs/dbraw/zinc/21/46/75/181214675.db2.gz FIRBUORRBCZHRE-UHFFFAOYSA-N 0 0 312.373 2.364 50 30 DEEARN COc1ccc(/C=C/C(=O)c2ccn(C)n2)c(OC)c1OC ZINC000165144692 355975530 /nfs/dbraw/zinc/97/55/30/355975530.db2.gz QBJATBIFBPJLBW-FNORWQNLSA-N 0 0 302.330 2.342 50 30 DEEARN C=C(C)CN(CC)C(=O)Nc1cc(C)nn1-c1ncccn1 ZINC000170608527 355989225 /nfs/dbraw/zinc/98/92/25/355989225.db2.gz ZOBIURDRTIEVIE-UHFFFAOYSA-N 0 0 300.366 2.401 50 30 DEEARN COc1cc2[nH]c(C(=O)N(C)CCC#N)cc2c(OC)c1OC ZINC000005244974 181220965 /nfs/dbraw/zinc/22/09/65/181220965.db2.gz QIEZVTQHNSXCLO-UHFFFAOYSA-N 0 0 317.345 2.179 50 30 DEEARN CN(C(=O)c1cccc(OCC(F)F)n1)c1ncccc1C#N ZINC000195559462 356257113 /nfs/dbraw/zinc/25/71/13/356257113.db2.gz DRTKABGEKZBRME-UHFFFAOYSA-N 0 0 318.283 2.269 50 30 DEEARN N#CC1(NS(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000225584918 356276309 /nfs/dbraw/zinc/27/63/09/356276309.db2.gz PGKITRFPCPSMOY-UHFFFAOYSA-N 0 0 320.292 2.061 50 30 DEEARN CS(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1 ZINC000005585791 181260644 /nfs/dbraw/zinc/26/06/44/181260644.db2.gz SESRKHTVWHXKQF-UHFFFAOYSA-N 0 0 315.350 2.319 50 30 DEEARN Cc1c(C#N)c(NC(=O)c2cscc2C(F)(F)F)nn1C ZINC000585114318 540257067 /nfs/dbraw/zinc/25/70/67/540257067.db2.gz LJAATQWXPHEYHH-UHFFFAOYSA-N 0 0 314.292 2.933 50 30 DEEARN N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc2nsnc2c1 ZINC000390833400 356711284 /nfs/dbraw/zinc/71/12/84/356711284.db2.gz GYYWKAVMYDRUCK-SNVBAGLBSA-N 0 0 323.337 2.047 50 30 DEEARN N#Cc1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1N ZINC000008715300 283244580 /nfs/dbraw/zinc/24/45/80/283244580.db2.gz QMDCQFPVCJTZID-UHFFFAOYSA-N 0 0 313.271 2.138 50 30 DEEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccccc1 ZINC000006493978 181345756 /nfs/dbraw/zinc/34/57/56/181345756.db2.gz IITRNMXKBVEHDJ-MRXNPFEDSA-N 0 0 323.348 2.257 50 30 DEEARN C=CCn1c(SCC(N)=O)nnc1-c1ccc(OCC)cc1 ZINC000006725997 181377385 /nfs/dbraw/zinc/37/73/85/181377385.db2.gz XQRADTSCXWVEHT-UHFFFAOYSA-N 0 0 318.402 2.107 50 30 DEEARN CC(C)CCN1C(=O)c2ccc(C(=O)OCC#N)cc2C1=O ZINC000006787597 181388930 /nfs/dbraw/zinc/38/89/30/181388930.db2.gz AKWCZWNUOAJNCV-UHFFFAOYSA-N 0 0 300.314 2.009 50 30 DEEARN C=CCn1c(S[C@H]2CCCC[C@@H]2O)nnc1-c1cnccn1 ZINC000093904642 193326168 /nfs/dbraw/zinc/32/61/68/193326168.db2.gz WYBUZRCNERARGS-STQMWFEESA-N 0 0 317.418 2.317 50 30 DEEARN C=CCN(CCO)C(=O)c1cc(C)n(-c2cccc(Cl)c2)n1 ZINC000096495214 193671494 /nfs/dbraw/zinc/67/14/94/193671494.db2.gz VGYUSEJIQSOHIQ-UHFFFAOYSA-N 0 0 319.792 2.455 50 30 DEEARN CC(C)(C)n1cc(Nc2ncnc3c2cnn3CCC#N)cn1 ZINC000097200378 193686053 /nfs/dbraw/zinc/68/60/53/193686053.db2.gz CHCXTEAADXOOIR-UHFFFAOYSA-N 0 0 310.365 2.435 50 30 DEEARN Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1C ZINC000015934351 182025372 /nfs/dbraw/zinc/02/53/72/182025372.db2.gz GPZDGEOIKJHCPF-ZSOIEALJSA-N 0 0 323.330 2.117 50 30 DEEARN Cc1occc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000017843605 182086933 /nfs/dbraw/zinc/08/69/33/182086933.db2.gz PCZGHWGPDRUEGE-UHFFFAOYSA-N 0 0 309.369 2.418 50 30 DEEARN C[C@@H]1CCCc2sc(NC(=O)CN3CCOCC3)c(C#N)c21 ZINC000019796997 182151226 /nfs/dbraw/zinc/15/12/26/182151226.db2.gz FAQJPPJALATCPL-LLVKDONJSA-N 0 0 319.430 2.330 50 30 DEEARN CCOC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N ZINC000019867727 182157760 /nfs/dbraw/zinc/15/77/60/182157760.db2.gz DABOHXVIMFMYHO-UHFFFAOYSA-N 0 0 318.402 2.261 50 30 DEEARN N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1 ZINC000019862961 182157998 /nfs/dbraw/zinc/15/79/98/182157998.db2.gz VIKGGMVBPDFZFM-UHFFFAOYSA-N 0 0 316.336 2.096 50 30 DEEARN C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1 ZINC000020677231 182242843 /nfs/dbraw/zinc/24/28/43/182242843.db2.gz XRMYWBBSIPOVSZ-QGZVFWFLSA-N 0 0 313.401 2.487 50 30 DEEARN CCOC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000021687863 182283546 /nfs/dbraw/zinc/28/35/46/182283546.db2.gz QZPOVYLKRIBLFL-QGZVFWFLSA-N 0 0 318.373 2.297 50 30 DEEARN CC(C)[C@H](C)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022880861 182338949 /nfs/dbraw/zinc/33/89/49/182338949.db2.gz DKMVIBWLZIFJHY-HNNXBMFYSA-N 0 0 314.433 2.430 50 30 DEEARN Cc1ccc(C(=O)O[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)cn1 ZINC000023519428 182362984 /nfs/dbraw/zinc/36/29/84/182362984.db2.gz IALJYDKQZNDQLW-MRXNPFEDSA-N 0 0 321.336 2.224 50 30 DEEARN Cc1nn(Cc2coc(-c3cccs3)n2)c(=O)c(C#N)c1C ZINC000024962898 182395654 /nfs/dbraw/zinc/39/56/54/182395654.db2.gz COUBOJQUCQOHRU-UHFFFAOYSA-N 0 0 312.354 2.497 50 30 DEEARN O=C(Nc1nnc(-c2ccc(F)cc2F)o1)C1=COCCO1 ZINC000038933264 183012857 /nfs/dbraw/zinc/01/28/57/183012857.db2.gz YHMXKMMRCMSPBU-UHFFFAOYSA-N 0 0 309.228 2.491 50 30 DEEARN Cc1cc(CN2CCN(Cc3ccc(C#N)cc3F)CC2)no1 ZINC000040023629 183028347 /nfs/dbraw/zinc/02/83/47/183028347.db2.gz 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CN(C)/C=N/C(=O)CNc1ncc(C(F)(F)F)cc1Cl ZINC000020218716 257268842 /nfs/dbraw/zinc/26/88/42/257268842.db2.gz MPNVHHPJFSJVNK-NGYBGAFCSA-N 0 0 308.691 2.282 50 30 DEEARN N#C[C@@H](C(=O)Cc1ccc(F)cc1)C(=O)NCc1ccccc1 ZINC000103503532 224556875 /nfs/dbraw/zinc/55/68/75/224556875.db2.gz KCIXDWXCQBAEHO-INIZCTEOSA-N 0 0 310.328 2.393 50 30 DEEARN COc1cccc(C(=O)NC(C)(C)CN2CCOCC2)c1F ZINC000331358379 533383941 /nfs/dbraw/zinc/38/39/41/533383941.db2.gz VCUQVKCJJGZARA-UHFFFAOYSA-N 0 0 310.369 2.250 50 30 DEEARN COC(=O)CN1C(=O)c2c(cc(N=[N+]=[N-])cc2N=[N+]=[N-])[S@]1=O ZINC000250433183 533501974 /nfs/dbraw/zinc/50/19/74/533501974.db2.gz UQZSFKNGMIOTFI-QFIPXVFZSA-N 0 0 321.278 2.222 50 30 DEEARN N#Cc1ccnc(N2CCN(c3cnc4ccccc4n3)CC2)c1 ZINC000024202529 134660704 /nfs/dbraw/zinc/66/07/04/134660704.db2.gz KQNUOLFUCKCOAC-UHFFFAOYSA-N 0 0 316.368 2.223 50 30 DEEARN N#Cc1ccc(N2CCC[C@@H](C(=O)NCC3CC3)C2)c(F)c1 ZINC000065564942 134828434 /nfs/dbraw/zinc/82/84/34/134828434.db2.gz MOGYRNNDSYMSHJ-CQSZACIVSA-N 0 0 301.365 2.440 50 30 DEEARN N#Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1 ZINC000003253712 401723488 /nfs/dbraw/zinc/72/34/88/401723488.db2.gz YCELQOBUQVXEOZ-UHFFFAOYSA-N 0 0 306.321 2.304 50 30 DEEARN C[C@H](Oc1ccccc1C#N)C(=O)NCc1ccc2c(c1)OCO2 ZINC000003514014 401724927 /nfs/dbraw/zinc/72/49/27/401724927.db2.gz ITOANJREILKUAV-LBPRGKRZSA-N 0 0 324.336 2.371 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2O)CC1 ZINC000004905722 401727700 /nfs/dbraw/zinc/72/77/00/401727700.db2.gz DHXVEOJIDJUIEQ-UHFFFAOYSA-N 0 0 324.340 2.499 50 30 DEEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccc(F)cc2)CC1=O ZINC000005214016 401728862 /nfs/dbraw/zinc/72/88/62/401728862.db2.gz BCPOXJITHYBXRS-UHFFFAOYSA-N 0 0 322.343 2.429 50 30 DEEARN N#Cc1ccsc1NC(=O)COC(=O)CCc1ccco1 ZINC000007290595 401738248 /nfs/dbraw/zinc/73/82/48/401738248.db2.gz NUQJTEQOSGNKBA-UHFFFAOYSA-N 0 0 304.327 2.327 50 30 DEEARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1 ZINC000000151679 401688509 /nfs/dbraw/zinc/68/85/09/401688509.db2.gz 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/nfs/dbraw/zinc/71/28/65/401712865.db2.gz YDQUEQNSRJTDHO-UHFFFAOYSA-N 0 0 304.741 2.237 50 30 DEEARN C=CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O ZINC000002399485 401713510 /nfs/dbraw/zinc/71/35/10/401713510.db2.gz BFXZUIOAMYHGCV-BENRWUELSA-N 0 0 320.370 2.339 50 30 DEEARN C=CCNc1nc(C(=O)OCc2ccc(C(=O)OC)o2)cs1 ZINC000008388808 401752439 /nfs/dbraw/zinc/75/24/39/401752439.db2.gz RQRIZOFCOIUTAS-UHFFFAOYSA-N 0 0 322.342 2.478 50 30 DEEARN N#Cc1ccsc1NC(=O)CS(=O)(=O)Cc1ccccc1 ZINC000010619293 401771138 /nfs/dbraw/zinc/77/11/38/401771138.db2.gz ZZXKXJOLUKWKEM-UHFFFAOYSA-N 0 0 320.395 2.173 50 30 DEEARN CN(C)c1ccc(NC(=O)NCc2cc(C#N)ccc2F)cn1 ZINC000076069185 401780464 /nfs/dbraw/zinc/78/04/64/401780464.db2.gz LHPNAXPJAUZIFB-UHFFFAOYSA-N 0 0 313.336 2.480 50 30 DEEARN C#CCOc1cc(F)ccc1NC(=O)NCCCn1ccnc1 ZINC000076081686 401780975 /nfs/dbraw/zinc/78/09/75/401780975.db2.gz YARGSAQCJZUIKP-UHFFFAOYSA-N 0 0 316.336 2.246 50 30 DEEARN C=CCC(=O)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1 ZINC000012299945 401783122 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CN(Cc1cccc(C#N)c1)C(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000025100108 401831039 /nfs/dbraw/zinc/83/10/39/401831039.db2.gz XLLFSPPNDMYPEP-UHFFFAOYSA-N 0 0 310.313 2.321 50 30 DEEARN COCc1ccccc1CNC(=O)COc1ccc(C#N)cc1 ZINC000025304348 401832481 /nfs/dbraw/zinc/83/24/81/401832481.db2.gz PFHHFPBXFOJBDS-UHFFFAOYSA-N 0 0 310.353 2.400 50 30 DEEARN N#C[C@@H]1CCCC[C@H]1OC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000078612033 401858747 /nfs/dbraw/zinc/85/87/47/401858747.db2.gz JHQCDNDCSODJOG-HBNTYKKESA-N 0 0 318.295 2.023 50 30 DEEARN N=C(NN=Cc1ccc(F)cc1)NN=Cc1ccc(F)cc1 ZINC000032620572 401880309 /nfs/dbraw/zinc/88/03/09/401880309.db2.gz AOLFEVCPUHDWDH-QJUDHZBZSA-N 0 0 301.300 2.447 50 30 DEEARN C=C(C)Cn1cnc2c(cnn2-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000032801744 401883268 /nfs/dbraw/zinc/88/32/68/401883268.db2.gz WHUBMYMPNSLSKS-UHFFFAOYSA-N 0 0 311.301 2.067 50 30 DEEARN C=CCNCc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036154570 401903236 /nfs/dbraw/zinc/90/32/36/401903236.db2.gz BQWQJHRULRLPGY-UHFFFAOYSA-N 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YVDDMKXQVZABFJ-IJLUTSLNSA-N 0 0 310.357 2.478 50 30 DEEARN Cc1c(C(=O)N2CCSC[C@@H]2C#N)cnn1-c1ccccc1 ZINC000095985598 402042537 /nfs/dbraw/zinc/04/25/37/402042537.db2.gz ZBZOAXJHTTVKEX-AWEZNQCLSA-N 0 0 312.398 2.262 50 30 DEEARN CC(C)n1cc(C#N)c(NC(=O)N2CCC[C@@H]2C(C)(C)O)n1 ZINC000095994352 402044209 /nfs/dbraw/zinc/04/42/09/402044209.db2.gz AHTMCMBVPMUNLW-GFCCVEGCSA-N 0 0 305.382 2.103 50 30 DEEARN CN(CCN1CCCC1=O)c1ccc(Br)cc1C#N ZINC000096008462 402046529 /nfs/dbraw/zinc/04/65/29/402046529.db2.gz FUWJNEZWQUZJTR-UHFFFAOYSA-N 0 0 322.206 2.379 50 30 DEEARN COC(=O)c1ccnc(NC(=O)NCc2cccc(C#N)c2)c1 ZINC000096013114 402047705 /nfs/dbraw/zinc/04/77/05/402047705.db2.gz XMPFXKWRBQNXAK-UHFFFAOYSA-N 0 0 310.313 2.062 50 30 DEEARN N#Cc1c(F)cccc1NCCNC(=O)c1ccc[nH]c1=S ZINC000053469049 402056264 /nfs/dbraw/zinc/05/62/64/402056264.db2.gz FBANKCPYXKUZMZ-UHFFFAOYSA-N 0 0 316.361 2.223 50 30 DEEARN Cc1nnc(NCCN2CCc3sccc3C2)c(C#N)c1C ZINC000053580061 402057467 /nfs/dbraw/zinc/05/74/67/402057467.db2.gz 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/nfs/dbraw/zinc/09/95/15/402099515.db2.gz PLSIKINGBRFXTF-UHFFFAOYSA-N 0 0 318.327 2.455 50 30 DEEARN COc1ccc(/N=C/c2ccc(OCC(N)=O)c(OC)c2)cc1 ZINC000100384099 402140975 /nfs/dbraw/zinc/14/09/75/402140975.db2.gz DVOBVFWUHOBWLA-VXLYETTFSA-N 0 0 314.341 2.319 50 30 DEEARN N#Cc1cnc(Br)cc1I ZINC000067176110 402153968 /nfs/dbraw/zinc/15/39/68/402153968.db2.gz XRYHZBZDOHCKFJ-UHFFFAOYSA-N 0 0 308.904 2.320 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2cccn2)C1 ZINC000069348534 402218609 /nfs/dbraw/zinc/21/86/09/402218609.db2.gz DXAVKPBCTWYVGS-GDBMZVCRSA-N 0 0 324.384 2.386 50 30 DEEARN N#CCCN(Cc1ccccn1)C(=O)[C@@H]1Cc2ccccc2O1 ZINC000069772747 402243120 /nfs/dbraw/zinc/24/31/20/402243120.db2.gz ZCKFLKUPCDIMGW-KRWDZBQOSA-N 0 0 307.353 2.328 50 30 DEEARN C[C@H](CC[C@@H]1CCCO1)NS(=O)(=O)Cc1cccc(C#N)c1 ZINC000070009206 402255096 /nfs/dbraw/zinc/25/50/96/402255096.db2.gz UVJUHRVCRGLROY-CJNGLKHVSA-N 0 0 322.430 2.325 50 30 DEEARN CC[C@@H](O)CN(CC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1 ZINC000106186960 402212466 /nfs/dbraw/zinc/21/24/66/402212466.db2.gz BFUUOEQTDHHUKG-SJLPKXTDSA-N 0 0 317.433 2.318 50 30 DEEARN COc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1 ZINC000071776557 402277445 /nfs/dbraw/zinc/27/74/45/402277445.db2.gz AUPGAZIHGZOGQC-UHFFFAOYSA-N 0 0 318.340 2.095 50 30 DEEARN C=C(C)COCCNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c21 ZINC000162331907 402416516 /nfs/dbraw/zinc/41/65/16/402416516.db2.gz DZLVWDZJORMKDL-UHFFFAOYSA-N 0 0 309.366 2.313 50 30 DEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 ZINC000245093427 402451629 /nfs/dbraw/zinc/45/16/29/402451629.db2.gz RNAMMZYVTKJVAE-SHTZXODSSA-N 0 0 322.368 2.468 50 30 DEEARN CC#CC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] ZINC000241719933 402443866 /nfs/dbraw/zinc/44/38/66/402443866.db2.gz QQVVRVRDTLISIW-CYBMUJFWSA-N 0 0 318.329 2.117 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)N[C@@H](C)CNc2ccccc2)c1 ZINC000189622071 402548202 /nfs/dbraw/zinc/54/82/02/402548202.db2.gz DEPVECAHMIXWPJ-AWEZNQCLSA-N 0 0 321.380 2.223 50 30 DEEARN C=C(C)CS(=O)(=O)NC1CCN([C@@H](C)c2ccncc2)CC1 ZINC000189754865 402556723 /nfs/dbraw/zinc/55/67/23/402556723.db2.gz FVOVROIIEUGDEH-AWEZNQCLSA-N 0 0 323.462 2.103 50 30 DEEARN CCO[C@@H]1C[C@@H](N(C)S(=O)(=O)CCCC#N)C12CCCC2 ZINC000096419809 286247787 /nfs/dbraw/zinc/24/77/87/286247787.db2.gz RFOYJYTYKARITD-ZIAGYGMSSA-N 0 0 314.451 2.290 50 30 DEEARN Cc1nn(C)c(C)c1C=NN1C(=S)N=NC1c1ccccc1 ZINC000254818572 402671937 /nfs/dbraw/zinc/67/19/37/402671937.db2.gz HWGOFXUOJOYXBJ-UHFFFAOYSA-N 0 0 312.402 2.466 50 30 DEEARN C[C@@H]1CC(CNC(=O)CNc2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000330516746 404678242 /nfs/dbraw/zinc/67/82/42/404678242.db2.gz NINZPZVROGHUJN-CHWSQXEVSA-N 0 0 301.390 2.290 50 30 DEEARN C=C(C)C[C@H](C)C(=O)N1CCN(c2cncc(OC)c2)CC1 ZINC000585129077 405874044 /nfs/dbraw/zinc/87/40/44/405874044.db2.gz XFFAWXWWBQFJKC-AWEZNQCLSA-N 0 0 303.406 2.341 50 30 DEEARN CN(c1cccc(C#N)c1)[C@H]1CCN(C(=O)c2cccn2C)C1 ZINC000585130326 405874175 /nfs/dbraw/zinc/87/41/75/405874175.db2.gz MZIXXNUNILJPLV-INIZCTEOSA-N 0 0 308.385 2.248 50 30 DEEARN COc1cccc(N2CC[C@H](CNc3cnc(C#N)cn3)C2)c1 ZINC000133295406 196328445 /nfs/dbraw/zinc/32/84/45/196328445.db2.gz NVUYCKRFVGSTOR-CYBMUJFWSA-N 0 0 309.373 2.295 50 30 DEEARN Cc1cc(CC(=O)NCc2nnc(C3CC3)n2C2CC2)no1 ZINC000329878883 225940150 /nfs/dbraw/zinc/94/01/50/225940150.db2.gz LLWGFMIOUMQMLG-UHFFFAOYSA-N 0 0 301.350 2.486 50 30 DEEARN N#Cc1cccc(C(=O)Nc2cccnc2N2CCOCC2)c1 ZINC000056152353 424839540 /nfs/dbraw/zinc/83/95/40/424839540.db2.gz MWNFQNXXYHODIU-UHFFFAOYSA-N 0 0 308.341 2.042 50 30 DEEARN Cc1oc(-c2ccccc2)nc1CC(=O)[C@@H](C#N)C(=O)NC1CC1 ZINC000102145081 424847454 /nfs/dbraw/zinc/84/74/54/424847454.db2.gz HEUKNEFXVWUCKY-CQSZACIVSA-N 0 0 323.352 2.180 50 30 DEEARN COc1cc(C#N)ccc1Cn1c(C)nn(C(C)(C)C)c1=O ZINC000097371706 277367503 /nfs/dbraw/zinc/36/75/03/277367503.db2.gz VZNCHDIWOZFNLO-UHFFFAOYSA-N 0 0 300.362 2.037 50 30 DEEARN CC(C)c1nnc2n1CCN(C(=O)C1(C#N)CCCCC1)C2 ZINC000071864924 280720882 /nfs/dbraw/zinc/72/08/82/280720882.db2.gz IUGJBQPKUKACPX-UHFFFAOYSA-N 0 0 301.394 2.218 50 30 DEEARN N#C[C@]1(NC(=O)C2=NO[C@@H](c3ccccc3)C2)CCSC1 ZINC000058312774 294855092 /nfs/dbraw/zinc/85/50/92/294855092.db2.gz VLCRFLIXTQLVJT-UKRRQHHQSA-N 0 0 301.371 2.019 50 30 DEEARN CS(=O)(=O)O[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 ZINC000004301152 295542048 /nfs/dbraw/zinc/54/20/48/295542048.db2.gz KCBVXUKYUSTFMR-JKSUJKDBSA-N 0 0 318.350 2.348 50 30 DEEARN C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000040527974 297159706 /nfs/dbraw/zinc/15/97/06/297159706.db2.gz MYBYRGUCMRWGMJ-ZJUUUORDSA-N 0 0 314.794 2.010 50 30 DEEARN C[C@H](NC(=O)C1(C#N)CCOCC1)c1cnn(-c2ccccc2)c1 ZINC000299773776 334258059 /nfs/dbraw/zinc/25/80/59/334258059.db2.gz DSODREDVQJUFKI-AWEZNQCLSA-N 0 0 324.384 2.370 50 30 DEEARN Cc1nnc(S(=O)(=O)CCCC#N)n1[C@H]1CCC[C@H](C)C1 ZINC000097097896 337382107 /nfs/dbraw/zinc/38/21/07/337382107.db2.gz NJKOKYDGXNOYCH-AAEUAGOBSA-N 0 0 310.423 2.415 50 30 DEEARN C=CC[C@@H](CC)NC(=O)N[C@@H]1CCCN(c2ccnn2C)C1 ZINC000252488203 337383719 /nfs/dbraw/zinc/38/37/19/337383719.db2.gz INHYOHAQXPPFLB-ZIAGYGMSSA-N 0 0 305.426 2.043 50 30 DEEARN C=CCN(Cc1ccccc1C)C(=O)[C@@H](C)N1CCN(C)CC1 ZINC000055325716 518785539 /nfs/dbraw/zinc/78/55/39/518785539.db2.gz IPNGHEXPHKRPIQ-QGZVFWFLSA-N 0 0 315.461 2.146 50 30 DEEARN CC(=O)Nc1cc(NCC(=O)N[C@@](C)(C#N)C2CC2)ccc1C ZINC000055859728 519706605 /nfs/dbraw/zinc/70/66/05/519706605.db2.gz GTESTZIPBAMSFN-KRWDZBQOSA-N 0 0 314.389 2.174 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)CN(C)Cc1ccc(Cl)nc1 ZINC000080914777 519807561 /nfs/dbraw/zinc/80/75/61/519807561.db2.gz VMRRIYYJBVCBKW-OAHLLOKOSA-N 0 0 308.813 2.221 50 30 DEEARN COc1ccccc1CNC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000007777824 524480886 /nfs/dbraw/zinc/48/08/86/524480886.db2.gz LJCOEDIQIMLHID-UHFFFAOYSA-N 0 0 323.352 2.477 50 30 DEEARN C=CC(C)(C)C(=O)N1CC[C@@H](N(C)Cc2noc(C(C)C)n2)C1 ZINC000331335959 526943181 /nfs/dbraw/zinc/94/31/81/526943181.db2.gz UWIQUENDBFAPRD-CYBMUJFWSA-N 0 0 320.437 2.438 50 30 DEEARN O=C(C#Cc1ccccc1)N1CCC(CCC(=O)NC2CC2)CC1 ZINC000015067074 527663150 /nfs/dbraw/zinc/66/31/50/527663150.db2.gz KNDJXIBFTODBOJ-UHFFFAOYSA-N 0 0 324.424 2.336 50 30 DEEARN CC(C)Cc1nnc(NC(=O)CN(C)[C@H]2CC[C@@H](C#N)C2)s1 ZINC000330466425 528675112 /nfs/dbraw/zinc/67/51/12/528675112.db2.gz WTVXQJZSMJLJHR-NEPJUHHUSA-N 0 0 321.450 2.299 50 30 DEEARN CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1F ZINC000252477333 529147119 /nfs/dbraw/zinc/14/71/19/529147119.db2.gz MFQXQMJAFBNILM-YNEHKIRRSA-N 0 0 306.312 2.302 50 30 DEEARN COCC1(CNC(=O)N2CC[C@H](C)[C@H](n3ccnc3)C2)CCC1 ZINC000328586269 563566237 /nfs/dbraw/zinc/56/62/37/563566237.db2.gz LPSRGVNTUZOQNL-LSDHHAIUSA-N 0 0 320.437 2.497 50 30 DEEARN Oc1ccc(C=NNC(=S)NCc2ccccc2)cc1O ZINC000254710349 685197349 /nfs/dbraw/zinc/19/73/49/685197349.db2.gz DBRSYFDLMADFPR-UHFFFAOYSA-N 0 0 301.371 2.096 50 30 DEEARN O=[N+]([O-])c1ccccc1C=NNC(=S)NCc1ccco1 ZINC000254479994 685197498 /nfs/dbraw/zinc/19/74/98/685197498.db2.gz PTKSVAGHLWZDCG-UHFFFAOYSA-N 0 0 304.331 2.186 50 30 DEEARN N#Cc1cccc(C(=O)N2CC[C@H](Cc3nnc(C4CC4)[nH]3)C2)c1 ZINC000581779986 784773281 /nfs/dbraw/zinc/77/32/81/784773281.db2.gz FEYYAGVQFVCDKM-CYBMUJFWSA-N 0 0 321.384 2.259 50 30 DEEARN C=CCN1C[C@H](C(=O)N(C)Cc2ccc3ccccc3n2)CC1=O ZINC000820474722 1090548761 /nfs/dbraw/zinc/54/87/61/1090548761.db2.gz ALFNQAVXSWOEHW-OAHLLOKOSA-N 0 0 323.396 2.228 50 30 DEEARN N#Cc1ccsc1N1CC[C@H](Nc2cccc(CO)c2)C1=O ZINC000083029452 185211838 /nfs/dbraw/zinc/21/18/38/185211838.db2.gz YKUVRSMHSKEUNX-AWEZNQCLSA-N 0 0 313.382 2.329 50 30 DEEARN N#Cc1ccc(Cl)cc1NC(=O)c1cnn2c1OCCC2 ZINC000090583815 185305030 /nfs/dbraw/zinc/30/50/30/185305030.db2.gz KGUSRQYAIGAXIS-UHFFFAOYSA-N 0 0 302.721 2.443 50 30 DEEARN Cc1cccc(OCC(=O)OCC(=O)Nc2ccccc2C#N)c1 ZINC000003476928 190618088 /nfs/dbraw/zinc/61/80/88/190618088.db2.gz GGIUVNQSTVMLBQ-UHFFFAOYSA-N 0 0 324.336 2.427 50 30 DEEARN C=C(Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O)OC ZINC000097105235 185410111 /nfs/dbraw/zinc/41/01/11/185410111.db2.gz HQUBUPXOOQLALV-UHFFFAOYSA-N 0 0 308.359 2.103 50 30 DEEARN CCCC(=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)N1CCCC1 ZINC000000234642 282314290 /nfs/dbraw/zinc/31/42/90/282314290.db2.gz LBSAEAGBGMLRHJ-ZQHYZAEZSA-N 0 0 321.417 2.494 50 30 biogenic DEEARN CC[C@H](N[C@@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1 ZINC000083032511 539387208 /nfs/dbraw/zinc/38/72/08/539387208.db2.gz HNIZDCISBMLROX-UONOGXRCSA-N 0 0 314.345 2.205 50 30 DEEARN O=C(C#Cc1ccccc1)N1CCC(OC[C@@H]2CCCO2)CC1 ZINC000083005426 539387477 /nfs/dbraw/zinc/38/74/77/539387477.db2.gz FWCNNTRMCGBKOH-SFHVURJKSA-N 0 0 313.397 2.225 50 30 DEEARN CSC[C@@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000083990581 539391337 /nfs/dbraw/zinc/39/13/37/539391337.db2.gz PBWXLOOTIJHRMW-CQSZACIVSA-N 0 0 324.471 2.017 50 30 DEEARN Cn1cc(C#N)cc1C(=O)N1CCCc2c([N+](=O)[O-])cccc21 ZINC000095436674 282617818 /nfs/dbraw/zinc/61/78/18/282617818.db2.gz XWCOOFAWLBIYLM-UHFFFAOYSA-N 0 0 310.313 2.398 50 30 DEEARN N#Cc1cccnc1N[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1 ZINC000072161706 191062898 /nfs/dbraw/zinc/06/28/98/191062898.db2.gz WWNIWVZHXWBIOT-OAHLLOKOSA-N 0 0 310.332 2.305 50 30 DEEARN CC(=O)N[C@@H](C)C(=O)N[C@H](C#N)c1cccc(Cl)c1Cl ZINC000072281855 191102529 /nfs/dbraw/zinc/10/25/29/191102529.db2.gz GPRHHEHWJLXQBU-WRWORJQWSA-N 0 0 314.172 2.199 50 30 DEEARN C#C[C@H](C)N(C)C(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1 ZINC000225683260 186288871 /nfs/dbraw/zinc/28/88/71/186288871.db2.gz KYTUSCZSYYVKQM-NZVBXONLSA-N 0 0 308.328 2.458 50 30 DEEARN O=C(CO/N=C1\CCCc2nonc21)Nc1ccccc1Cl ZINC000000104223 180694442 /nfs/dbraw/zinc/69/44/42/180694442.db2.gz AYBHIRUBOFPJNO-GZTJUZNOSA-N 0 0 320.736 2.419 50 30 DEEARN COc1ccc(C(=O)O/N=C2/c3ccccc3N(C)C2=O)cc1 ZINC000000224848 180731982 /nfs/dbraw/zinc/73/19/82/180731982.db2.gz XJRUNEHKLCXGFD-SDXDJHTJSA-N 0 0 310.309 2.233 50 30 DEEARN COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1O ZINC000000437853 180791399 /nfs/dbraw/zinc/79/13/99/180791399.db2.gz VWXIYSANVHVOTF-MHWRWJLKSA-N 0 0 320.370 2.022 50 30 DEEARN O=S(=O)(N/N=C/c1ccc(O)cc1)c1ccc(Cl)cc1 ZINC000000441964 180791967 /nfs/dbraw/zinc/79/19/67/180791967.db2.gz AKVWIIXTUAFFRW-OQLLNIDSSA-N 0 0 310.762 2.358 50 30 DEEARN C=CCNC(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1 ZINC000003020322 180977062 /nfs/dbraw/zinc/97/70/62/180977062.db2.gz NPXUJXMNRVGCNR-UHFFFAOYSA-N 0 0 324.358 2.166 50 30 DEEARN CCOC(=O)[C@H](C)Sc1c(C#N)c(C(F)(F)F)nn1C ZINC000003116842 180982752 /nfs/dbraw/zinc/98/27/52/180982752.db2.gz XSNIPBAFSKUTNL-LURJTMIESA-N 0 0 307.297 2.354 50 30 DEEARN COc1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1OC ZINC000003316162 181004463 /nfs/dbraw/zinc/00/44/63/181004463.db2.gz ZEJHFXFJXXPGNG-UHFFFAOYSA-N 0 0 310.353 2.420 50 30 DEEARN C=CCNC(=O)CSc1nnc2sc3ccccc3n12 ZINC000003495596 181026571 /nfs/dbraw/zinc/02/65/71/181026571.db2.gz QJYHZXMQIUHQIO-UHFFFAOYSA-N 0 0 304.400 2.338 50 30 DEEARN COc1ccc2nc(N=C(NC(C)=O)NC(C)=O)nc(C)c2c1 ZINC000003900866 181055149 /nfs/dbraw/zinc/05/51/49/181055149.db2.gz SQLBHXWNAGGGFL-UHFFFAOYSA-N 0 0 315.333 2.238 50 30 biogenic DEEARN COc1nc(C)ccc1CNC(=O)NCC#Cc1ccccc1 ZINC000066124824 354700475 /nfs/dbraw/zinc/70/04/75/354700475.db2.gz VONJQNTXXJQDRT-UHFFFAOYSA-N 0 0 309.369 2.250 50 30 DEEARN Cc1nnc([C@@H](C)N2CC[C@H](CNc3ccc(C#N)cn3)C2)o1 ZINC000069373960 354863496 /nfs/dbraw/zinc/86/34/96/354863496.db2.gz HHHWMYWHVLHECF-BXUZGUMPSA-N 0 0 312.377 2.140 50 30 DEEARN N#CCN(CC(F)(F)F)C(=O)CSCc1ccccn1 ZINC000075105604 355068899 /nfs/dbraw/zinc/06/88/99/355068899.db2.gz VMVPPHMVGWBKCH-UHFFFAOYSA-N 0 0 303.309 2.229 50 30 DEEARN N#C[C@H]1CCCC[C@H]1OC(=O)C1CCN(c2cnccn2)CC1 ZINC000076094463 355125455 /nfs/dbraw/zinc/12/54/55/355125455.db2.gz SMSQWZBJALXZCX-HUUCEWRRSA-N 0 0 314.389 2.319 50 30 DEEARN CCCc1nnc([C@@H]2CN(Cc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076049521 355121737 /nfs/dbraw/zinc/12/17/37/355121737.db2.gz ZJYZPBZVGPMAII-HNNXBMFYSA-N 0 0 311.389 2.202 50 30 DEEARN N#Cc1cc(C(=O)OCCn2cccn2)ccc1N1CCCC1 ZINC000078813933 355279115 /nfs/dbraw/zinc/27/91/15/355279115.db2.gz UVCCFBLUMBHIEW-UHFFFAOYSA-N 0 0 310.357 2.212 50 30 DEEARN N#CC1(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)CCC1 ZINC000095998015 355697199 /nfs/dbraw/zinc/69/71/99/355697199.db2.gz LWYDHPHHYBWSQY-UHFFFAOYSA-N 0 0 307.357 2.022 50 30 DEEARN C#CC[C@H](OC(=O)c1cnc2c(c1)ncn2C)c1ccccn1 ZINC000170605048 355987778 /nfs/dbraw/zinc/98/77/78/355987778.db2.gz LNADFMXJTQDGLM-HNNXBMFYSA-N 0 0 306.325 2.285 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)Nc1ccc(-c2ncn(C)n2)cc1 ZINC000160916988 355966218 /nfs/dbraw/zinc/96/62/18/355966218.db2.gz AOPBBHPEIIPQNL-LBPRGKRZSA-N 0 0 312.377 2.496 50 30 DEEARN N#Cc1ccc(CN2Cc3ccccc3C[C@H]2C(N)=O)c(F)c1 ZINC000036390247 283143906 /nfs/dbraw/zinc/14/39/06/283143906.db2.gz SPAREDQSSGIUFL-KRWDZBQOSA-N 0 0 309.344 2.110 50 30 DEEARN C=C(Cl)CS(=O)(=O)NCCc1ccc(F)c(OC)c1 ZINC000195578850 356259274 /nfs/dbraw/zinc/25/92/74/356259274.db2.gz UQQHZIGRAALAEK-UHFFFAOYSA-N 0 0 307.774 2.049 50 30 DEEARN Cc1cc(C)c(C#N)c(SCC(=O)NCC(F)(F)F)n1 ZINC000005642189 181267204 /nfs/dbraw/zinc/26/72/04/181267204.db2.gz HEAVTKFVDMXTAT-UHFFFAOYSA-N 0 0 303.309 2.341 50 30 DEEARN C=CCSc1nc2cc(OC)c(OC)cc2c2nc(O)cn21 ZINC000005661235 181268724 /nfs/dbraw/zinc/26/87/24/181268724.db2.gz NNAOGXSGFDADPT-UHFFFAOYSA-N 0 0 317.370 2.213 50 30 DEEARN N#Cc1cccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 ZINC000005754588 181280768 /nfs/dbraw/zinc/28/07/68/181280768.db2.gz AZPLARGWXMDFSZ-UHFFFAOYSA-N 0 0 319.320 2.081 50 30 DEEARN C[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccccc1C#N ZINC000005755451 181280912 /nfs/dbraw/zinc/28/09/12/181280912.db2.gz VEJKVVDHKNHEGK-NSHDSACASA-N 0 0 310.309 2.448 50 30 DEEARN N#Cc1ccc([N+](=O)[O-])cc1N1CCc2nc(N)sc2C1 ZINC000095407595 283191515 /nfs/dbraw/zinc/19/15/15/283191515.db2.gz YKLWGGZWIYBTBX-UHFFFAOYSA-N 0 0 301.331 2.068 50 30 DEEARN Cn1cc(C#N)cc1C(=O)N(Cc1ccccc1)[C@H](CO)C1CC1 ZINC000089749960 192857584 /nfs/dbraw/zinc/85/75/84/192857584.db2.gz WGIDZWALAMCWMG-GOSISDBHSA-N 0 0 323.396 2.310 50 30 DEEARN Cc1cc(=O)[nH]c(NN=Cc2ccc(OC(F)(F)F)cc2)n1 ZINC000005988343 181303458 /nfs/dbraw/zinc/30/34/58/181303458.db2.gz QWLPNSKKQKJWHX-REZTVBANSA-N 0 0 312.251 2.423 50 30 DEEARN CCOC(=O)c1sc(NC(=O)c2cnccn2)c(C#N)c1C ZINC000006047001 181307825 /nfs/dbraw/zinc/30/78/25/181307825.db2.gz DSKXCJARHLZMMD-UHFFFAOYSA-N 0 0 316.342 2.147 50 30 DEEARN CCN(CC)c1ccc(C=NNc2nc(C)cc(=O)[nH]2)c(O)c1 ZINC000606346881 360997957 /nfs/dbraw/zinc/99/79/57/360997957.db2.gz SIZRILDZWSFJEO-UHFFFAOYSA-N 0 0 315.377 2.488 50 30 DEEARN O=C1c2ccccc2C(=O)N1N=Cc1cccc2c1OCCCO2 ZINC000606442261 361008460 /nfs/dbraw/zinc/00/84/60/361008460.db2.gz PLDMJGBFRUXNLK-UHFFFAOYSA-N 0 0 322.320 2.478 50 30 DEEARN CC(C)[C@@H]1Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1 ZINC000006662377 181367359 /nfs/dbraw/zinc/36/73/59/181367359.db2.gz JOSWUVBLXGHEBN-INIZCTEOSA-N 0 0 309.369 2.389 50 30 DEEARN COCCn1ccnc1[C@@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000091462335 193059595 /nfs/dbraw/zinc/05/95/95/193059595.db2.gz JZPZAQIPARDRSR-CQSZACIVSA-N 0 0 311.389 2.180 50 30 DEEARN N#Cc1cc(CN2CCN(C(=O)c3ccncc3)CC2)ccc1F ZINC000093255588 193220760 /nfs/dbraw/zinc/22/07/60/193220760.db2.gz WNMMVNAZMOBJRY-UHFFFAOYSA-N 0 0 324.359 2.050 50 30 DEEARN N#Cc1c[nH]c(C(=O)N2CCOC[C@H]2CC(=O)c2ccccc2)c1 ZINC000095965363 193463663 /nfs/dbraw/zinc/46/36/63/193463663.db2.gz SVQHLBXGHNUZHY-OAHLLOKOSA-N 0 0 323.352 2.000 50 30 DEEARN C=CCn1nnc(NC(=O)c2cccc(OCCCC)c2)n1 ZINC000010010740 181652256 /nfs/dbraw/zinc/65/22/56/181652256.db2.gz ZMFBVZDVBKEGKC-UHFFFAOYSA-N 0 0 301.350 2.290 50 30 DEEARN Cc1cc(NC(=O)[C@H](C)ON=C(N)c2ccc(Cl)cc2)no1 ZINC000021702311 182283918 /nfs/dbraw/zinc/28/39/18/182283918.db2.gz UTDQZQSYGPKNSS-VIFPVBQESA-N 0 0 322.752 2.301 50 30 DEEARN CC(C)[C@@H](C)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022880856 182339390 /nfs/dbraw/zinc/33/93/90/182339390.db2.gz DKMVIBWLZIFJHY-OAHLLOKOSA-N 0 0 314.433 2.430 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCC[C@@H]1C ZINC000023177717 182352994 /nfs/dbraw/zinc/35/29/94/182352994.db2.gz YVMXSNREEAQTDH-NSHDSACASA-N 0 0 301.390 2.197 50 30 DEEARN Cc1nc(SCCN2C(=O)CCC2=O)c(C#N)c(C)c1C ZINC000028013357 182504466 /nfs/dbraw/zinc/50/44/66/182504466.db2.gz QHPFEWGQVOUVFM-UHFFFAOYSA-N 0 0 303.387 2.120 50 30 DEEARN CCOC(=O)N[C@H](CNC(=O)c1cccc(C#N)c1)CC(C)C ZINC000031709069 182620748 /nfs/dbraw/zinc/62/07/48/182620748.db2.gz VIMLSDCHVZUHFQ-HNNXBMFYSA-N 0 0 317.389 2.449 50 30 DEEARN COc1cc(C)c([C@@H](C)NC(=O)CSCC#N)cc1OC ZINC000040548715 183099829 /nfs/dbraw/zinc/09/98/29/183099829.db2.gz DEYZUTJAGIQSGC-LLVKDONJSA-N 0 0 308.403 2.446 50 30 DEEARN Cn1ncc2c1CC/C(=C/c1ccc(-n3cncn3)c(F)c1)C2=O ZINC000044027456 183392483 /nfs/dbraw/zinc/39/24/83/183392483.db2.gz NGGRRXOUCQGJEQ-SDQBBNPISA-N 0 0 323.331 2.352 50 30 DEEARN C[C@]1(O)CCCC[C@H]1[C@H]1CCCN1C(=O)c1cc(C#N)c[nH]1 ZINC000284587171 218090124 /nfs/dbraw/zinc/09/01/24/218090124.db2.gz PYDOKEFGVAWYDM-LXZKKBNFSA-N 0 0 301.390 2.432 50 30 DEEARN Cc1cc(C[C@H](C)NC(=O)Nc2ccc(F)c(C#N)c2)[nH]n1 ZINC000159519204 197359408 /nfs/dbraw/zinc/35/94/08/197359408.db2.gz UUPHTYDFUQZUGI-VIFPVBQESA-N 0 0 301.325 2.482 50 30 DEEARN C=CCN(CCc1ccccc1)C(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000058380094 184110739 /nfs/dbraw/zinc/11/07/39/184110739.db2.gz CHQVLTDONAWKKN-MRXNPFEDSA-N 0 0 321.442 2.069 50 30 DEEARN N#Cc1ccsc1NC(=O)CN1CCC(c2cc[nH]n2)CC1 ZINC000058250804 184095020 /nfs/dbraw/zinc/09/50/20/184095020.db2.gz ZXBJCVMJFOSHQW-UHFFFAOYSA-N 0 0 315.402 2.161 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000060354053 184146700 /nfs/dbraw/zinc/14/67/00/184146700.db2.gz AHUVSODMRGXVOR-STQMWFEESA-N 0 0 319.430 2.361 50 30 DEEARN O=C(ON1C(=O)CCC1=O)C(c1ccccc1)c1ccccc1 ZINC000060044990 184143194 /nfs/dbraw/zinc/14/31/94/184143194.db2.gz SXBXGURRDRCIDJ-UHFFFAOYSA-N 0 0 309.321 2.426 50 30 DEEARN C=CCn1cc([C@@H]2CC(=O)Nc3n[nH]c(-c4cccnc4)c32)cn1 ZINC000065381215 184331823 /nfs/dbraw/zinc/33/18/23/184331823.db2.gz WZRFPWAIVFXWFC-ZDUSSCGKSA-N 0 0 320.356 2.328 50 30 DEEARN N#CC1(C(=O)N2CCCN(c3nccs3)CC2)CCCC1 ZINC000065463934 184349507 /nfs/dbraw/zinc/34/95/07/184349507.db2.gz RUHGMJKWVHNQCM-UHFFFAOYSA-N 0 0 304.419 2.266 50 30 DEEARN C=C(C)CNC(=O)NC[C@@H](c1cccc(F)c1)N1CCOCC1 ZINC000156351789 197107189 /nfs/dbraw/zinc/10/71/89/197107189.db2.gz HHAKASGUJSXFBI-INIZCTEOSA-N 0 0 321.396 2.074 50 30 DEEARN CCOCn1nc(C)c(C[C@H](C)C(=O)N[C@@H](CC)CC#N)c1C ZINC000521396344 257239991 /nfs/dbraw/zinc/23/99/91/257239991.db2.gz OMDXFDULVJYWIJ-WFASDCNBSA-N 0 0 320.437 2.481 50 30 DEEARN CSc1ccc(C#N)cc1NC(=O)[C@H]1CC(=O)N(C2CC2)C1 ZINC000069583957 184817553 /nfs/dbraw/zinc/81/75/53/184817553.db2.gz BYWJOXONTDGMOR-NSHDSACASA-N 0 0 315.398 2.230 50 30 DEEARN CCc1cc(N2CCC[C@H](NC(=O)Cc3ccon3)C2)ncn1 ZINC000329885789 404482615 /nfs/dbraw/zinc/48/26/15/404482615.db2.gz VDZUVYDDKWCWNU-AWEZNQCLSA-N 0 0 315.377 2.195 50 30 DEEARN CC(=O)C(=CNc1ccc(O)cc1)c1nnnn1-c1ccccc1 ZINC000004347835 401726146 /nfs/dbraw/zinc/72/61/46/401726146.db2.gz UGPPGWRJZTWAPY-LFIBNONCSA-N 0 0 321.340 2.410 50 30 DEEARN N=C(NOC(=O)COc1cccc2ccccc21)c1cccnc1 ZINC000005044416 401728187 /nfs/dbraw/zinc/72/81/87/401728187.db2.gz ZNVYBLGOYQTRRY-UHFFFAOYSA-N 0 0 321.336 2.477 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc2c(s1)CCC2 ZINC000005308325 401729535 /nfs/dbraw/zinc/72/95/35/401729535.db2.gz HFMKRHFNNIMBHQ-MRXNPFEDSA-N 0 0 320.414 2.448 50 30 DEEARN COc1ccccc1C(=O)NCC(=O)OCc1cccc(C#N)c1 ZINC000007238245 401737795 /nfs/dbraw/zinc/73/77/95/401737795.db2.gz SDTRTCZOFOHPGZ-UHFFFAOYSA-N 0 0 324.336 2.040 50 30 DEEARN COc1ccccc1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000008190367 401749358 /nfs/dbraw/zinc/74/93/58/401749358.db2.gz NDMIJDPIYZXZSU-UHFFFAOYSA-N 0 0 316.382 2.388 50 30 DEEARN C[C@H](C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O ZINC000000168015 401688678 /nfs/dbraw/zinc/68/86/78/401688678.db2.gz IGBICXNBNMNKPI-LLVKDONJSA-N 0 0 319.320 2.181 50 30 DEEARN C=CCNC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1 ZINC000071882527 401691701 /nfs/dbraw/zinc/69/17/01/401691701.db2.gz IUKKEBGXNISCAA-UHFFFAOYSA-N 0 0 304.375 2.445 50 30 DEEARN C#CCN1c2ccccc2[C@](O)([C@@H](C)C(=O)c2ccccc2)C1=O ZINC000000339901 401695099 /nfs/dbraw/zinc/69/50/99/401695099.db2.gz JIKICDQGYYQJGD-VBKZILBWSA-N 0 0 319.360 2.373 50 30 DEEARN C#C[C@@](C)(CC)NS(=O)(=O)c1cc(Cl)ccc1OC ZINC000000384693 401696420 /nfs/dbraw/zinc/69/64/20/401696420.db2.gz FRQQCEHLRKOFFQ-ZDUSSCGKSA-N 0 0 301.795 2.429 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(F)c1 ZINC000000381162 401696426 /nfs/dbraw/zinc/69/64/26/401696426.db2.gz MELKEBXQNSRHQZ-HIFRSBDPSA-N 0 0 319.332 2.289 50 30 DEEARN C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2 ZINC000000535724 401700546 /nfs/dbraw/zinc/70/05/46/401700546.db2.gz SHOAYIYXGKLRBB-UHFFFAOYSA-N 0 0 307.346 2.006 50 30 DEEARN C#CCN1C(=O)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O ZINC000001053415 401704067 /nfs/dbraw/zinc/70/40/67/401704067.db2.gz TTZHQWFAHMRBBM-FMIVXFBMSA-N 0 0 301.323 2.143 50 30 DEEARN O=C(NOC(=O)c1ccc(Cl)cc1Cl)c1csnn1 ZINC000001387637 401706319 /nfs/dbraw/zinc/70/63/19/401706319.db2.gz GUJZTFNPUWUJEN-UHFFFAOYSA-N 0 0 318.141 2.347 50 30 DEEARN C#CCN(Cc1ccco1)C(=O)Nc1nc2c(s1)COCC2 ZINC000072287672 401706798 /nfs/dbraw/zinc/70/67/98/401706798.db2.gz WZSZOYXRSMFODD-UHFFFAOYSA-N 0 0 317.370 2.476 50 30 DEEARN CCCCCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000002189346 401712324 /nfs/dbraw/zinc/71/23/24/401712324.db2.gz OZCIZQISBZORLC-UHFFFAOYSA-N 0 0 312.801 2.058 50 30 DEEARN CC(=O)Cn1c2ccccc2n2c1c(C#N)c1c(c2=O)CCC1 ZINC000002585232 401715270 /nfs/dbraw/zinc/71/52/70/401715270.db2.gz NDDLUMFDUHAQOO-UHFFFAOYSA-N 0 0 305.337 2.204 50 30 DEEARN C=CCNC(=O)[C@H](C)Cn1nc(C)c(Br)c1C ZINC000002785607 401718708 /nfs/dbraw/zinc/71/87/08/401718708.db2.gz AOFIOIDYASHYFN-MRVPVSSYSA-N 0 0 300.200 2.201 50 30 DEEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)CC)cc2)CCC1 ZINC000013351080 401799245 /nfs/dbraw/zinc/79/92/45/401799245.db2.gz FOIXQZIURTUQEM-UHFFFAOYSA-N 0 0 322.430 2.172 50 30 DEEARN CC/N=C1\S[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1CC ZINC000013689200 401802726 /nfs/dbraw/zinc/80/27/26/401802726.db2.gz LUOBTWRPMYCHBS-JTFSYWPOSA-N 0 0 323.393 2.494 50 30 DEEARN C=CCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)C[C@H](C)C2)n1 ZINC000013778739 401804749 /nfs/dbraw/zinc/80/47/49/401804749.db2.gz GCPIFLXZXHQPIE-AOOOYVTPSA-N 0 0 306.370 2.047 50 30 DEEARN CN(Cc1ccc(C#N)cc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000014094301 401806765 /nfs/dbraw/zinc/80/67/65/401806765.db2.gz MIODEUSRBWYFGW-UHFFFAOYSA-N 0 0 304.353 2.427 50 30 DEEARN CCn1c(CCNC(=O)c2ccc(C#N)cc2)nc2cccnc21 ZINC000075494581 401760476 /nfs/dbraw/zinc/76/04/76/401760476.db2.gz NCEHVZLVCRUTDQ-UHFFFAOYSA-N 0 0 319.368 2.295 50 30 DEEARN C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(CC#N)cc1)CS2 ZINC000014245618 401810122 /nfs/dbraw/zinc/81/01/22/401810122.db2.gz TXPPJVBKMSPXIT-CZUORRHYSA-N 0 0 315.398 2.145 50 30 DEEARN N#Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)c(F)c1 ZINC000011215567 401773598 /nfs/dbraw/zinc/77/35/98/401773598.db2.gz LLVURKNZAVUTLF-UHFFFAOYSA-N 0 0 316.313 2.042 50 30 DEEARN Cn1c2ccccc2n(CCC(=O)Nc2ccc(C#N)cc2)c1=O ZINC000011367358 401774422 /nfs/dbraw/zinc/77/44/22/401774422.db2.gz HDXORQFJHVJYAC-UHFFFAOYSA-N 0 0 320.352 2.240 50 30 DEEARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCC#N ZINC000012419233 401785139 /nfs/dbraw/zinc/78/51/39/401785139.db2.gz GXGAXJYPJQDROS-XFFZJAGNSA-N 0 0 306.368 2.086 50 30 DEEARN CCOC(=O)[C@@H]1CCCN(/C=C2\Oc3cc(O)ccc3C2=O)C1 ZINC000012442528 401785880 /nfs/dbraw/zinc/78/58/80/401785880.db2.gz FNYNLGHFMMQRHL-MKVLZVNKSA-N 0 0 317.341 2.084 50 30 DEEARN CC(=O)N1C[C@@H](C(=O)Nc2cccc(C#N)c2)Oc2ccccc21 ZINC000012987721 401794779 /nfs/dbraw/zinc/79/47/79/401794779.db2.gz BXNWSJPHTAIJGI-KRWDZBQOSA-N 0 0 321.336 2.311 50 30 DEEARN N#Cc1ccc(C(=O)NCc2ccc3c(c2)OCCCO3)cn1 ZINC000115058106 401818451 /nfs/dbraw/zinc/81/84/51/401818451.db2.gz NRIKPYYPJCFJDT-UHFFFAOYSA-N 0 0 309.325 2.045 50 30 DEEARN Cc1cc(N2CCC[C@H]2C(N)=O)n2c3ccccc3nc2c1C#N ZINC000078679693 401861289 /nfs/dbraw/zinc/86/12/89/401861289.db2.gz NQTRPYKISJKSHX-HNNXBMFYSA-N 0 0 319.368 2.122 50 30 DEEARN N#Cc1ccc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)nc1 ZINC000032776847 401882826 /nfs/dbraw/zinc/88/28/26/401882826.db2.gz DCYPSHFQVISAEV-UHFFFAOYSA-N 0 0 324.359 2.445 50 30 DEEARN Cc1cc(C)n(-c2nnc3c4ccccc4n(CC#N)c3n2)n1 ZINC000033330855 401890089 /nfs/dbraw/zinc/89/00/89/401890089.db2.gz LFBUJVRQDWBUEQ-UHFFFAOYSA-N 0 0 303.329 2.306 50 30 DEEARN Cc1cc(CN2CCN(c3snc(Cl)c3C#N)CC2)on1 ZINC000044944603 401951484 /nfs/dbraw/zinc/95/14/84/401951484.db2.gz DGALCPFXSQGJMT-UHFFFAOYSA-N 0 0 323.809 2.287 50 30 DEEARN CSCC[C@H](C)N(C)S(=O)(=O)c1cccc(F)c1C#N ZINC000089895639 401971470 /nfs/dbraw/zinc/97/14/70/401971470.db2.gz ICUHBJJIEGHAMH-JTQLQIEISA-N 0 0 316.423 2.459 50 30 DEEARN CCS[C@@H](C)c1noc(Cn2c(C)nc(C#N)c2C#N)n1 ZINC000135485050 401941415 /nfs/dbraw/zinc/94/14/15/401941415.db2.gz BGZOHXGJAXJXEZ-QMMMGPOBSA-N 0 0 302.363 2.180 50 30 DEEARN C=CCOc1ccc(CN2CCC[C@H]2C(N)=O)c(OCC=C)c1 ZINC000055071392 402075637 /nfs/dbraw/zinc/07/56/37/402075637.db2.gz QUOKUNIKOWLCIY-INIZCTEOSA-N 0 0 316.401 2.266 50 30 DEEARN C=C(C)COc1cccc(C(=O)NCCc2nncn2CC)c1 ZINC000055166019 402076601 /nfs/dbraw/zinc/07/66/01/402076601.db2.gz LTXOQDKEPMJMHX-UHFFFAOYSA-N 0 0 314.389 2.225 50 30 DEEARN CC(C)c1nnc(NC(=O)CNC(=O)C=Cc2ccccc2)[nH]1 ZINC000096315891 402077188 /nfs/dbraw/zinc/07/71/88/402077188.db2.gz BJFJVIAIJBQKKN-HJWRWDBZSA-N 0 0 313.361 2.346 50 30 DEEARN C=CCN(Cc1ccccc1OC)C(=O)[C@@H](NC(C)=O)C(C)C ZINC000055340866 402080291 /nfs/dbraw/zinc/08/02/91/402080291.db2.gz AXEVEKIZVWCJLE-KRWDZBQOSA-N 0 0 318.417 2.371 50 30 DEEARN Cc1cccc(OC2CCN(C(=O)c3ccc(C#N)cn3)CC2)n1 ZINC000097046258 402102517 /nfs/dbraw/zinc/10/25/17/402102517.db2.gz BZOIBZUOEHZLCD-UHFFFAOYSA-N 0 0 322.368 2.340 50 30 DEEARN COC(=O)c1ccc(CN(C)Cc2cc(C#N)ccc2F)[nH]1 ZINC000097081519 402104600 /nfs/dbraw/zinc/10/46/00/402104600.db2.gz ZXYBONILLBNYPH-UHFFFAOYSA-N 0 0 301.321 2.444 50 30 DEEARN C#CCOc1ccc(CNc2ccc(S(C)(=O)=O)nc2)cc1 ZINC000097115587 402109676 /nfs/dbraw/zinc/10/96/76/402109676.db2.gz HOZULBIMAJBFDD-UHFFFAOYSA-N 0 0 316.382 2.109 50 30 DEEARN Cc1nc(CC(N)=NOCc2ccc([N+](=O)[O-])cc2)cs1 ZINC000063456913 402112961 /nfs/dbraw/zinc/11/29/61/402112961.db2.gz PYLIYFMEWCMUBH-UHFFFAOYSA-N 0 0 306.347 2.391 50 30 DEEARN CNC(=O)CN(C(=O)c1cccc(C#N)c1)c1cccc(F)c1 ZINC000066461740 402134047 /nfs/dbraw/zinc/13/40/47/402134047.db2.gz JNXZCDBDTYASKV-UHFFFAOYSA-N 0 0 311.316 2.090 50 30 DEEARN COC(=O)CN(CC#N)C(=O)/C=C(\C)c1cccc(Cl)c1 ZINC000098018805 402134101 /nfs/dbraw/zinc/13/41/01/402134101.db2.gz LPXODVKQOYWXHZ-DHZHZOJOSA-N 0 0 306.749 2.268 50 30 DEEARN Cc1ccc(N2CN(CC#N)S(=O)(=O)c3cccnc32)cc1 ZINC000065240163 402123275 /nfs/dbraw/zinc/12/32/75/402123275.db2.gz DFVJCHKTVUKHKK-UHFFFAOYSA-N 0 0 314.370 2.014 50 30 DEEARN Cc1nnc([C@@H](C)N2CCN(c3ccc(C#N)cc3F)CC2)o1 ZINC000069453428 402224812 /nfs/dbraw/zinc/22/48/12/402224812.db2.gz ISBXGTFLZDNAEJ-LLVKDONJSA-N 0 0 315.352 2.272 50 30 DEEARN C=C(Br)CNC(=O)N[C@@H](C)c1c(C)nn(C)c1C ZINC000069663752 402237626 /nfs/dbraw/zinc/23/76/26/402237626.db2.gz NFHLVBYTUCDPGU-QMMMGPOBSA-N 0 0 315.215 2.306 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)N(C)[C@@H](CC)CSC)c1 ZINC000125593346 402240661 /nfs/dbraw/zinc/24/06/61/402240661.db2.gz NZTTZVJORNEMES-AWEZNQCLSA-N 0 0 304.415 2.206 50 30 DEEARN COCCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1C ZINC000069842070 402246841 /nfs/dbraw/zinc/24/68/41/402246841.db2.gz POOZDTGMSDQKAN-UHFFFAOYSA-N 0 0 316.810 2.199 50 30 DEEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1[nH]nc2c1CN(C)CC2 ZINC000071748659 402276285 /nfs/dbraw/zinc/27/62/85/402276285.db2.gz DSJDHGQLKNESKW-CHWSQXEVSA-N 0 0 300.406 2.133 50 30 DEEARN N#CCCN(Cc1ccccn1)C(=O)c1ccc2c(c1)OCCO2 ZINC000071799969 402279020 /nfs/dbraw/zinc/27/90/20/402279020.db2.gz TYRKVIWSVFQFGW-UHFFFAOYSA-N 0 0 323.352 2.409 50 30 DEEARN CCO[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccccc2C#N)C1 ZINC000071825618 402283597 /nfs/dbraw/zinc/28/35/97/402283597.db2.gz ZDDHDQATYRSKED-HIFRSBDPSA-N 0 0 302.374 2.353 50 30 DEEARN COC[C@@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000217650777 402293614 /nfs/dbraw/zinc/29/36/14/402293614.db2.gz MYHRDBDOFWYRCP-MRXNPFEDSA-N 0 0 315.413 2.308 50 30 DEEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cccs2)C1 ZINC000225482086 402319306 /nfs/dbraw/zinc/31/93/06/402319306.db2.gz AZPHUWJMYHMKCT-LLVKDONJSA-N 0 0 314.370 2.093 50 30 DEEARN Cc1ccc(COc2ccc(C=NN3CC(=O)NC3=O)cc2)cc1 ZINC000245284626 402452869 /nfs/dbraw/zinc/45/28/69/402452869.db2.gz SMWIGLPLLUKWPI-UHFFFAOYSA-N 0 0 323.352 2.460 50 30 DEEARN COc1ccc(C=NN=C2NC(=O)C(C)(C)S2)cc1OC ZINC000252627703 402659728 /nfs/dbraw/zinc/65/97/28/402659728.db2.gz RZWORNXENDEBFF-UHFFFAOYSA-N 0 0 307.375 2.035 50 30 DEEARN Cn1ccc(N2CCC[C@@H](ON=Cc3ccccc3F)C2=O)n1 ZINC000255002731 402674893 /nfs/dbraw/zinc/67/48/93/402674893.db2.gz QDXWLTWWTCOEBT-CQSZACIVSA-N 0 0 316.336 2.105 50 30 DEEARN Cc1nc(C(C)C)oc1C(=O)NC[C@@H]1CCCS(=O)(=O)C1 ZINC000329127462 404238310 /nfs/dbraw/zinc/23/83/10/404238310.db2.gz ZAQIYTGUSIIYPT-NSHDSACASA-N 0 0 314.407 2.236 50 30 DEEARN C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)n1ncc(C#N)c1N ZINC000066078185 287121687 /nfs/dbraw/zinc/12/16/87/287121687.db2.gz CDFAQJNOUDVZSA-MRVPVSSYSA-N 0 0 324.262 2.463 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)[C@@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000131619251 196185597 /nfs/dbraw/zinc/18/55/97/196185597.db2.gz GPTVXZLATFXHLV-HUUCEWRRSA-N 0 0 322.453 2.072 50 30 DEEARN C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1c(F)cc(Cl)cc1F ZINC000132376513 196250673 /nfs/dbraw/zinc/25/06/73/196250673.db2.gz MOHXBMMPSNUCKL-ZETCQYMHSA-N 0 0 315.707 2.317 50 30 DEEARN C[C@@](C#N)(NC(=O)CSCC(=O)Nc1ccccc1)C1CC1 ZINC000225691396 225208145 /nfs/dbraw/zinc/20/81/45/225208145.db2.gz BEVIZPBLIUVMRW-INIZCTEOSA-N 0 0 317.414 2.167 50 30 DEEARN C[C@H]1CN(C(=O)NCCc2cccc(C#N)c2)C[C@@H](C2CC2)O1 ZINC000374275980 227130136 /nfs/dbraw/zinc/13/01/36/227130136.db2.gz ZNVRZRGFMCYFBE-GUYCJALGSA-N 0 0 313.401 2.310 50 30 DEEARN Cc1ncc2n1C[C@@H](C(=O)NC1(c3cccc(C#N)c3)CC1)CC2 ZINC000408521921 227240075 /nfs/dbraw/zinc/24/00/75/227240075.db2.gz AKWSBPWGJUZSIZ-HNNXBMFYSA-N 0 0 320.396 2.431 50 30 DEEARN N#Cc1ccc(N2CCCN(C(=O)C[C@H]3CCCO3)CC2)cc1 ZINC000046848027 424822854 /nfs/dbraw/zinc/82/28/54/424822854.db2.gz BKAVLLCGDHEQPQ-QGZVFWFLSA-N 0 0 313.401 2.166 50 30 DEEARN COc1cc(C#N)ccc1OCc1nc2ccccc2c(=O)n1C ZINC000048366802 424832892 /nfs/dbraw/zinc/83/28/92/424832892.db2.gz UTUCDYDLYHBSAO-UHFFFAOYSA-N 0 0 321.336 2.393 50 30 DEEARN C[C@@H]1CCCC[C@@H]1NC(=O)CON=C1CCC2(CC1)OCCO2 ZINC000047538859 424827286 /nfs/dbraw/zinc/82/72/86/424827286.db2.gz ANOFSNFKPQKVMS-HIFRSBDPSA-N 0 0 324.421 2.371 50 30 DEEARN COc1ccccc1/C(C)=C\C(=O)N[C@H](C#N)[C@@H]1CCOC1 ZINC000101392873 424847106 /nfs/dbraw/zinc/84/71/06/424847106.db2.gz MTVQEDNDFHRKCI-ZGJHENKESA-N 0 0 300.358 2.143 50 30 DEEARN COc1ccccc1C(C)=CC(O)=C(C#N)C(=O)NC(C)C ZINC000102767057 424848037 /nfs/dbraw/zinc/84/80/37/424848037.db2.gz OGMXHRHPCQSNCX-UQTJOTSZSA-N 0 0 300.358 2.332 50 30 DEEARN COc1cccc(NC(=O)[C@H](C#N)C(=O)CC[C@H]2CCCO2)c1 ZINC000103503714 424848556 /nfs/dbraw/zinc/84/85/56/424848556.db2.gz NGWNQDDJIDPUPA-UKRRQHHQSA-N 0 0 316.357 2.302 50 30 DEEARN CCc1nsc(SCc2cc(=O)n3ncc(C#N)c3[nH]2)n1 ZINC000120310439 424852831 /nfs/dbraw/zinc/85/28/31/424852831.db2.gz ZAXSMTLYXWEAKT-UHFFFAOYSA-N 0 0 318.387 2.013 50 30 DEEARN COC1(C(F)(F)F)CCN(c2nc(C)cc(C#N)n2)CC1 ZINC000516960170 269373556 /nfs/dbraw/zinc/37/35/56/269373556.db2.gz WEXNATOEKGZLSV-UHFFFAOYSA-N 0 0 300.284 2.204 50 30 DEEARN O=C1c2ccccc2C2=Nc3nnnn3[C@H](c3ccc(F)cc3)C12 ZINC000018196352 275031410 /nfs/dbraw/zinc/03/14/10/275031410.db2.gz XFDAWQJVJWIOMW-OAHLLOKOSA-N 0 0 319.299 2.435 50 30 DEEARN CN1c2ccccc2[C@]2(C=C(N)OC3=C2C(=O)CC(C)(C)C3)C1=O ZINC000016741482 290322064 /nfs/dbraw/zinc/32/20/64/290322064.db2.gz JQRLTMYQUYGAOT-IBGZPJMESA-N 0 0 324.380 2.374 50 30 DEEARN C[C@@H](Oc1ccccc1C#N)C(=O)NCc1ccc2c(c1)OCO2 ZINC000003514016 533962944 /nfs/dbraw/zinc/96/29/44/533962944.db2.gz ITOANJREILKUAV-GFCCVEGCSA-N 0 0 324.336 2.371 50 30 DEEARN C[C@@H](Sc1cc(C#N)ccn1)C(=O)NC(=O)NC(C)(C)C ZINC000298607001 534004265 /nfs/dbraw/zinc/00/42/65/534004265.db2.gz PXTHRBDBLABZPH-SECBINFHSA-N 0 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HLVVFRCMLYRXLG-LBPRGKRZSA-N 0 0 302.334 2.037 50 30 DEEARN COc1ccc(C(=N)NOC(=O)Cc2cccs2)cc1OC ZINC000004845463 523366683 /nfs/dbraw/zinc/36/66/83/523366683.db2.gz DNVBWFHRGOOIJO-UHFFFAOYSA-N 0 0 320.370 2.172 50 30 DEEARN Cc1ccc(CN2CCN(c3nccnc3C#N)C[C@H]2C)s1 ZINC000246196315 524461646 /nfs/dbraw/zinc/46/16/46/524461646.db2.gz LORGSERZTMYJOR-GFCCVEGCSA-N 0 0 313.430 2.429 50 30 DEEARN Cc1cc(CSc2ncccc2C(=O)N[C@H](C)C#N)no1 ZINC000058018301 524818893 /nfs/dbraw/zinc/81/88/93/524818893.db2.gz YSZWLNSAZKRMNE-SECBINFHSA-N 0 0 302.359 2.312 50 30 DEEARN CC(C)(C)OC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 ZINC000238930779 526404938 /nfs/dbraw/zinc/40/49/38/526404938.db2.gz VBAFICHSRIZLIL-NSHDSACASA-N 0 0 304.350 2.127 50 30 DEEARN N#CCCN(CCC#N)C(=O)CSC[C@H](O)c1ccccc1 ZINC000058264264 526455088 /nfs/dbraw/zinc/45/50/88/526455088.db2.gz DNUPGQJTBBEELR-HNNXBMFYSA-N 0 0 317.414 2.109 50 30 DEEARN NC(=O)c1ccc(CON=C(N)Cc2ccccc2Cl)cc1 ZINC000058369949 527051109 /nfs/dbraw/zinc/05/11/09/527051109.db2.gz PBODFSQXARVHAX-UHFFFAOYSA-N 0 0 317.776 2.470 50 30 DEEARN C=CCNC1=C(C(=O)CCC)C(=O)CC(C)(C)[C@H]1C(=O)OC ZINC000102942606 625198355 /nfs/dbraw/zinc/19/83/55/625198355.db2.gz RRHZPUZJMCQPQP-CQSZACIVSA-N 0 0 307.390 2.174 50 30 DEEARN Cn1cnc(CCNc2ncccc2C#N)c1Br ZINC000952992703 635203418 /nfs/dbraw/zinc/20/34/18/635203418.db2.gz IXBIKPIYQOMJEE-UHFFFAOYSA-N 0 0 306.167 2.104 50 30 DEEARN COc1cc(NC(=O)[C@H](C)OC[C@@H]2CCCO2)c(F)cc1C#N ZINC000585128134 790321887 /nfs/dbraw/zinc/32/18/87/790321887.db2.gz SXDRDOYMLBRFPK-JQWIXIFHSA-N 0 0 322.336 2.229 50 30 DEEARN C#C[C@@](C)(CC)NC(=O)Nc1ccccc1CS(C)(=O)=O ZINC000585119366 789709200 /nfs/dbraw/zinc/70/92/00/789709200.db2.gz DVBDBYZBLFTRFA-HNNXBMFYSA-N 0 0 308.403 2.155 50 30 DEEARN N#Cc1sc2cc(C(F)(F)F)ccc2c1S(N)(=O)=O ZINC000725344361 1084027918 /nfs/dbraw/zinc/02/79/18/1084027918.db2.gz POKPFEVDVNHZCJ-UHFFFAOYSA-N 0 0 306.290 2.439 50 30 DEEARN COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F ZINC000095686728 185383302 /nfs/dbraw/zinc/38/33/02/185383302.db2.gz NDRNDAZKCQFBST-UHFFFAOYSA-N 0 0 310.068 2.491 50 30 DEEARN CCOC(=O)[C@@H]1CCCN(C(=O)/C=C\c2ccc(C#N)cc2)C1 ZINC000096646165 185385021 /nfs/dbraw/zinc/38/50/21/185385021.db2.gz BDXQEVPIUDLOIZ-ZBTGYSDGSA-N 0 0 312.369 2.373 50 30 DEEARN Cc1cc(C(N)=O)ccc1NC(=O)N1CCC(C)(C#N)CC1 ZINC000426658397 230810328 /nfs/dbraw/zinc/81/03/28/230810328.db2.gz NOOQMXNWZPKJSF-UHFFFAOYSA-N 0 0 300.362 2.252 50 30 DEEARN C[C@H](CC#N)N(C)C(=O)[C@H](C)NC(=O)c1ccc(Cl)cc1 ZINC000079047257 185149406 /nfs/dbraw/zinc/14/94/06/185149406.db2.gz JIPZNVKNRYFMQB-MNOVXSKESA-N 0 0 307.781 2.219 50 30 DEEARN Cc1cnc(CN2CCN([C@H](C#N)c3ccccc3)CC2)cn1 ZINC000088523713 185254857 /nfs/dbraw/zinc/25/48/57/185254857.db2.gz HJORMZFRFAOZAT-GOSISDBHSA-N 0 0 307.401 2.168 50 30 DEEARN COc1cccc(N2CCN(Cc3cccc(C#N)c3)CC2=O)c1 ZINC000082120234 192357568 /nfs/dbraw/zinc/35/75/68/192357568.db2.gz DTNVGYWTIBZYFN-UHFFFAOYSA-N 0 0 321.380 2.416 50 30 DEEARN CCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cc(C#N)cs1)CC2 ZINC000095409451 185357038 /nfs/dbraw/zinc/35/70/38/185357038.db2.gz JQYATIPXLHTWNN-KBPBESRZSA-N 0 0 320.414 2.012 50 30 DEEARN CS[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2C#N)C1 ZINC000095433257 185363826 /nfs/dbraw/zinc/36/38/26/185363826.db2.gz JTLAKGRPRAQTFR-NXEZZACHSA-N 0 0 314.407 2.260 50 30 DEEARN C=C(Br)CNC(=O)NC[C@@](C)(O)c1ccsc1 ZINC000077553693 539362957 /nfs/dbraw/zinc/36/29/57/539362957.db2.gz VOTWGLOSCPTUBZ-LLVKDONJSA-N 0 0 319.224 2.163 50 30 DEEARN Cc1nnc(NCC[S@](=O)Cc2ccccc2)c(C#N)c1C ZINC000069777709 190816978 /nfs/dbraw/zinc/81/69/78/190816978.db2.gz WUMSCGSWPDZHBY-JOCHJYFZSA-N 0 0 314.414 2.326 50 30 DEEARN Cc1ccc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)nn1 ZINC000069895454 190835389 /nfs/dbraw/zinc/83/53/89/190835389.db2.gz PCPXHJYSBXZURI-UHFFFAOYSA-N 0 0 321.384 2.373 50 30 DEEARN CC(C)[C@@H]1CN(c2cc(C#N)ccn2)CCC(=O)N1CC1CC1 ZINC000071749166 191022242 /nfs/dbraw/zinc/02/22/42/191022242.db2.gz JJRZOSNUNWMXDD-INIZCTEOSA-N 0 0 312.417 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2.276 50 30 DEEARN C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(C#N)cc1 ZINC000003317143 181004550 /nfs/dbraw/zinc/00/45/50/181004550.db2.gz NMCVKRZWCVIAKN-SWLSCSKDSA-N 0 0 300.358 2.410 50 30 DEEARN C[C@H](Sc1nnc(N)s1)C(=O)Nc1cccc(C#N)c1 ZINC000003372087 181012302 /nfs/dbraw/zinc/01/23/02/181012302.db2.gz WCYGJWDNMJMCEF-ZETCQYMHSA-N 0 0 305.388 2.111 50 30 DEEARN O=C(/C=C/N1CCC[C@@H]1C(=O)Nc1nccs1)C(F)(F)F ZINC000004175668 181081913 /nfs/dbraw/zinc/08/19/13/181081913.db2.gz HCBKRDDSWQVHIM-GWSCVKMXSA-N 0 0 319.308 2.191 50 30 DEEARN N=C(NOC(=O)c1ccc(Cl)cc1)c1nccnc1Cl ZINC000004286749 181092917 /nfs/dbraw/zinc/09/29/17/181092917.db2.gz PIKMIRCKHCGMPT-UHFFFAOYSA-N 0 0 311.128 2.261 50 30 DEEARN O=[N+]([O-])C[C@@H](COS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000004474762 181112238 /nfs/dbraw/zinc/11/22/38/181112238.db2.gz INNMVQLCSBVBHB-AWEZNQCLSA-N 0 0 321.354 2.452 50 30 DEEARN C=CCN1C(=O)S[C@@H](CC(=O)Nc2ccc(OC)cc2)C1=O ZINC000004488330 181114461 /nfs/dbraw/zinc/11/44/61/181114461.db2.gz UWIYJCXYBOOIDN-LBPRGKRZSA-N 0 0 320.370 2.274 50 30 DEEARN C=CCNC(=O)COCC(=O)Nc1cccc(Cl)c1Cl ZINC000004700058 181139207 /nfs/dbraw/zinc/13/92/07/181139207.db2.gz ARHUJIJKYGTPBN-UHFFFAOYSA-N 0 0 317.172 2.251 50 30 DEEARN CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 ZINC000004809756 181154712 /nfs/dbraw/zinc/15/47/12/181154712.db2.gz HADABCITJRFAEH-LBPRGKRZSA-N 0 0 310.357 2.400 50 30 DEEARN COc1ccc(C(=O)O/N=C2\c3ccccc3N(C)C2=O)cc1 ZINC000004852006 181163069 /nfs/dbraw/zinc/16/30/69/181163069.db2.gz XJRUNEHKLCXGFD-OBGWFSINSA-N 0 0 310.309 2.233 50 30 DEEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2cccs2)n1 ZINC000004999317 181188268 /nfs/dbraw/zinc/18/82/68/181188268.db2.gz URGJLXNLVSFYSF-UHFFFAOYSA-N 0 0 324.369 2.465 50 30 DEEARN COCC(=O)N1CCC(Nc2c(Cl)cccc2C#N)CC1 ZINC000083897777 355471141 /nfs/dbraw/zinc/47/11/41/355471141.db2.gz BXCYIMZDHTZNCI-UHFFFAOYSA-N 0 0 307.781 2.261 50 30 DEEARN N#CC1(NC(=O)Cc2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000084351023 355477766 /nfs/dbraw/zinc/47/77/66/355477766.db2.gz FCLYQXPTFITFMZ-UHFFFAOYSA-N 0 0 324.134 2.072 50 30 DEEARN Cc1ccc(SCC(=O)ONC(=N)c2ccncc2)cc1 ZINC000005047638 181196174 /nfs/dbraw/zinc/19/61/74/181196174.db2.gz WPWSNZXGVDBEON-UHFFFAOYSA-N 0 0 301.371 2.346 50 30 DEEARN COC(=O)c1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1 ZINC000005170061 181212952 /nfs/dbraw/zinc/21/29/52/181212952.db2.gz XTDZJFXHHMUKNS-UHFFFAOYSA-N 0 0 316.357 2.195 50 30 DEEARN C=C(Br)CNC(=O)N[C@H]1CCO[C@@H](C2CC2)C1 ZINC000119519473 355786861 /nfs/dbraw/zinc/78/68/61/355786861.db2.gz XGVKMKFMXBRAAF-WDEREUQCSA-N 0 0 303.200 2.152 50 30 DEEARN N#Cc1ccccc1N1CCC[C@H](NC(=O)NCCCF)C1 ZINC000152084748 355930418 /nfs/dbraw/zinc/93/04/18/355930418.db2.gz CWXQNCIOKWOSHN-AWEZNQCLSA-N 0 0 304.369 2.186 50 30 DEEARN N#CC1(N(C2CC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1 ZINC000170609242 355989041 /nfs/dbraw/zinc/98/90/41/355989041.db2.gz GBKSCIVFVHPIMV-UHFFFAOYSA-N 0 0 321.358 2.194 50 30 DEEARN C=CCn1c(SCCn2c(C)nc3ccccc32)n[nH]c1=O ZINC000158191881 355958563 /nfs/dbraw/zinc/95/85/63/355958563.db2.gz KUMBFZFICRYEPN-UHFFFAOYSA-N 0 0 315.402 2.208 50 30 DEEARN N#Cc1ccc(N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)cn1 ZINC000195539275 356256283 /nfs/dbraw/zinc/25/62/83/356256283.db2.gz RJZSRDZBPSAUAN-RTBURBONSA-N 0 0 320.396 2.043 50 30 DEEARN CCOc1cc([C@H]2NC(=O)N(C)C3=C2C(=O)CCC3)ccc1O ZINC000005712264 181275127 /nfs/dbraw/zinc/27/51/27/181275127.db2.gz UQWBRSPZAYTFTG-MRXNPFEDSA-N 0 0 316.357 2.494 50 30 DEEARN CCOC(=O)CC(=O)CSC(=NC#N)Nc1ccccc1 ZINC000005796032 181285344 /nfs/dbraw/zinc/28/53/44/181285344.db2.gz GIIVUIXKQLPKPX-UHFFFAOYSA-N 0 0 305.359 2.191 50 30 DEEARN N#Cc1ccc(NN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000004593033 283179959 /nfs/dbraw/zinc/17/99/59/283179959.db2.gz PRDVKYSCUTTZQD-UHFFFAOYSA-N 0 0 308.253 2.090 50 30 DEEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000005831877 181287833 /nfs/dbraw/zinc/28/78/33/181287833.db2.gz ZBIDRNKQFJZAHL-ZDUSSCGKSA-N 0 0 309.749 2.271 50 30 DEEARN N#Cc1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1 ZINC000021659616 283207779 /nfs/dbraw/zinc/20/77/79/283207779.db2.gz SQDGVUVUXFAZSN-UHFFFAOYSA-N 0 0 315.336 2.151 50 30 DEEARN N#Cc1ccncc1C(=O)N1CCCN2c3ccccc3C[C@H]2C1 ZINC000589471363 357472455 /nfs/dbraw/zinc/47/24/55/357472455.db2.gz BPDOOPIBXYVVJY-INIZCTEOSA-N 0 0 318.380 2.230 50 30 DEEARN CN1c2ccsc2C(=O)C(=CNc2ccccn2)S1(=O)=O ZINC000004695253 283267300 /nfs/dbraw/zinc/26/73/00/283267300.db2.gz PCYCQYCROFJQEQ-CSKARUKUSA-N 0 0 321.383 2.059 50 30 DEEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nnnn32)cc1 ZINC000006155732 181316889 /nfs/dbraw/zinc/31/68/89/181316889.db2.gz JHBZAZINRCBPPD-OAHLLOKOSA-N 0 0 311.345 2.094 50 30 DEEARN CCCOc1ccc(C=NNc2nc(C)cc(=O)[nH]2)c(O)c1 ZINC000606346899 360997606 /nfs/dbraw/zinc/99/76/06/360997606.db2.gz YOHMZCXEBKKAEQ-UHFFFAOYSA-N 0 0 302.334 2.431 50 30 DEEARN C=CC[C@@]1(CO)CCCN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000091351083 193045026 /nfs/dbraw/zinc/04/50/26/193045026.db2.gz GZQQCWQGFFSRKV-OAHLLOKOSA-N 0 0 313.394 2.165 50 30 DEEARN COC[C@H](Cn1cnc(C#N)n1)c1ccc(Br)cc1 ZINC000450749740 242176169 /nfs/dbraw/zinc/17/61/69/242176169.db2.gz ZZAGDBFQFZJDFJ-NSHDSACASA-N 0 0 321.178 2.342 50 30 DEEARN N#C[C@H](NC(=O)/C=C\c1ccnc2ccccc12)[C@@H]1CCOC1 ZINC000221773940 201591156 /nfs/dbraw/zinc/59/11/56/201591156.db2.gz JGCRHPMRQWEKLO-SWFLQVRRSA-N 0 0 307.353 2.293 50 30 DEEARN C=CCn1c(S[C@H]2CCCC[C@H]2O)nnc1-c1cnccn1 ZINC000093904644 193326618 /nfs/dbraw/zinc/32/66/18/193326618.db2.gz WYBUZRCNERARGS-OLZOCXBDSA-N 0 0 317.418 2.317 50 30 DEEARN Cc1ccc(-c2ccc(C=NNC(N)=N[N+](=O)[O-])o2)cc1Cl ZINC000008574752 181565826 /nfs/dbraw/zinc/56/58/26/181565826.db2.gz COTFVZJMMSCOEG-APSNUPSMSA-N 0 0 321.724 2.338 50 30 DEEARN N#Cc1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1 ZINC000011167472 181685768 /nfs/dbraw/zinc/68/57/68/181685768.db2.gz IBRIYPOAUKTPJF-UHFFFAOYSA-N 0 0 303.325 2.450 50 30 DEEARN N#Cc1ccc(OCCN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000012461944 181765531 /nfs/dbraw/zinc/76/55/31/181765531.db2.gz FWYWRCYWWWYWSQ-UHFFFAOYSA-N 0 0 313.357 2.192 50 30 DEEARN C=CCNC(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 ZINC000012575556 181778647 /nfs/dbraw/zinc/77/86/47/181778647.db2.gz CBBCMTUSTDQBDH-CYBMUJFWSA-N 0 0 306.793 2.381 50 30 DEEARN COc1ccc2[nH]cc(CC/N=C3/SCC(=O)N3C)c2c1 ZINC000017950161 182088455 /nfs/dbraw/zinc/08/84/55/182088455.db2.gz GKGWMONFLUKVNB-FOCLMDBBSA-N 0 0 303.387 2.280 50 30 DEEARN COc1cccc(NC(=S)NCCCN2CCOCC2)c1 ZINC000018251165 182101013 /nfs/dbraw/zinc/10/10/13/182101013.db2.gz XTQHYLLXXCTEKV-UHFFFAOYSA-N 0 0 309.435 2.115 50 30 DEEARN OC(C#CCN1CCOCC1)(c1ccccc1)c1ccccc1 ZINC000019300076 182114119 /nfs/dbraw/zinc/11/41/19/182114119.db2.gz PXRFEHZEVKGDBD-UHFFFAOYSA-N 0 0 307.393 2.258 50 30 DEEARN CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1 ZINC000019702160 182137452 /nfs/dbraw/zinc/13/74/52/182137452.db2.gz MSVZMUILYMLJCF-UHFFFAOYSA-N 0 0 317.410 2.436 50 30 in-vitro DEEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1 ZINC000002504198 296205093 /nfs/dbraw/zinc/20/50/93/296205093.db2.gz ZNOROTWNPOJTJQ-UHFFFAOYSA-N 0 0 313.397 2.206 50 30 DEEARN Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1 ZINC000019954178 182170071 /nfs/dbraw/zinc/17/00/71/182170071.db2.gz YJLAKYOPKSHMMJ-UHFFFAOYSA-N 0 0 322.364 2.280 50 30 DEEARN N#CCn1c2ccsc2c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000020746018 182245711 /nfs/dbraw/zinc/24/57/11/182245711.db2.gz KPDZNSYAFUFFAL-UHFFFAOYSA-N 0 0 317.757 2.391 50 30 DEEARN Cc1noc(C)c1CC(=O)OCCOc1ccc(C#N)cc1 ZINC000021493715 182274905 /nfs/dbraw/zinc/27/49/05/182274905.db2.gz CRPWMTWTZUAULZ-UHFFFAOYSA-N 0 0 300.314 2.328 50 30 DEEARN COc1ccccc1[C@@H](O)CNC(=O)Nc1ccc(C#N)cc1 ZINC000031098221 182606522 /nfs/dbraw/zinc/60/65/22/182606522.db2.gz HTXWSOPVNZIZKN-HNNXBMFYSA-N 0 0 311.341 2.422 50 30 DEEARN CC(C)C(=O)N1CCN(Cc2cn3ccccc3c2C#N)CC1 ZINC000040486056 183077909 /nfs/dbraw/zinc/07/79/09/183077909.db2.gz YPNPDCMPJUCDDG-UHFFFAOYSA-N 0 0 310.401 2.111 50 30 DEEARN N#CCC[C@@H](C#N)CN1CCCN(C(=O)c2ccccc2)CC1 ZINC000040497409 183081978 /nfs/dbraw/zinc/08/19/78/183081978.db2.gz YTLLYMGTYMKTFL-INIZCTEOSA-N 0 0 310.401 2.278 50 30 DEEARN COC[C@@H]1CN(Cc2ccc(C#N)c(OC)c2)CC(C)(C)O1 ZINC000284464292 218036879 /nfs/dbraw/zinc/03/68/79/218036879.db2.gz FHTAQSRKTITKIU-HNNXBMFYSA-N 0 0 304.390 2.193 50 30 DEEARN Cc1nnc(NCCNC(=O)CC2CCCCC2)c(C#N)c1C ZINC000058392526 184111660 /nfs/dbraw/zinc/11/16/60/184111660.db2.gz QZLRDADCCRJAJQ-UHFFFAOYSA-N 0 0 315.421 2.464 50 30 DEEARN N#CCCN(CCC#N)C(=O)CN1CCc2ccc(Cl)cc21 ZINC000065593360 184370469 /nfs/dbraw/zinc/37/04/69/184370469.db2.gz ZELGPXOPBVCTNP-UHFFFAOYSA-N 0 0 316.792 2.358 50 30 DEEARN Cn1cc(C(=O)NCC#Cc2ccccc2)c(-c2cccnc2)n1 ZINC000065859326 184381793 /nfs/dbraw/zinc/38/17/93/184381793.db2.gz LISWOOAUDPYVSD-UHFFFAOYSA-N 0 0 316.364 2.264 50 30 DEEARN CN(C)C(=O)c1cccc(NC(=O)CNc2ccc(C#N)cc2)c1 ZINC000021355524 256529857 /nfs/dbraw/zinc/52/98/57/256529857.db2.gz RKIWMPYFZPWMEG-UHFFFAOYSA-N 0 0 322.368 2.311 50 30 DEEARN C=CCn1c(S[C@@H](C)C(N)=O)nc2sc(CC)cc2c1=O ZINC000003396109 257265676 /nfs/dbraw/zinc/26/56/76/257265676.db2.gz SWFONVSPTOMTAS-QMMMGPOBSA-N 0 0 323.443 2.172 50 30 DEEARN CCO[C@H]1C[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C ZINC000071915824 184903947 /nfs/dbraw/zinc/90/39/47/184903947.db2.gz IUISRNHKZROHKP-GJZGRUSLSA-N 0 0 322.430 2.181 50 30 DEEARN COc1ccc(C=Nn2c(C)cc(C)c(C#N)c2=O)cc1OC ZINC000252438231 533433260 /nfs/dbraw/zinc/43/32/60/533433260.db2.gz HQGBWLXJHFBRHA-UHFFFAOYSA-N 0 0 311.341 2.236 50 30 DEEARN N#Cc1ccc(N2CCC[C@H](C(=O)Nc3nccs3)C2)nc1 ZINC000048367072 134753026 /nfs/dbraw/zinc/75/30/26/134753026.db2.gz KYBSSKSLTPOZCU-LBPRGKRZSA-N 0 0 313.386 2.265 50 30 DEEARN N#Cc1ccccc1OCC(=O)N1CCN(c2ccccc2)CC1 ZINC000003445205 401724436 /nfs/dbraw/zinc/72/44/36/401724436.db2.gz CIJYZUXZPJXOTC-UHFFFAOYSA-N 0 0 321.380 2.286 50 30 DEEARN C#CCSc1nnc(CNC(=O)c2c(F)cccc2F)o1 ZINC000005107579 401728938 /nfs/dbraw/zinc/72/89/38/401728938.db2.gz VHMBHMTWSOTOFG-UHFFFAOYSA-N 0 0 309.297 2.003 50 30 DEEARN N#CCc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 ZINC000008126060 401749062 /nfs/dbraw/zinc/74/90/62/401749062.db2.gz ZEGIQNGHQNWSBU-UHFFFAOYSA-N 0 0 318.336 2.101 50 30 DEEARN Cn1c(SCC(=O)Nc2sccc2C#N)nnc1C1CC1 ZINC000007235298 401737989 /nfs/dbraw/zinc/73/79/89/401737989.db2.gz XLZXCLGMVBHGNW-UHFFFAOYSA-N 0 0 319.415 2.356 50 30 DEEARN N#CC1(NC(=O)COC(=O)CCc2cccs2)CCCC1 ZINC000007437791 401740041 /nfs/dbraw/zinc/74/00/41/401740041.db2.gz ZEUBUQUDXQAYBM-UHFFFAOYSA-N 0 0 306.387 2.176 50 30 DEEARN N#Cc1c2n(c(=O)n(Cc3cccc4ccccc43)c1=O)CCC2 ZINC000007861981 401745139 /nfs/dbraw/zinc/74/51/39/401745139.db2.gz ODNKFEAHZKNOKF-UHFFFAOYSA-N 0 0 317.348 2.029 50 30 DEEARN COC(=O)c1ccccc1NC(=O)CNc1cccc(C#N)c1 ZINC000007974227 401746245 /nfs/dbraw/zinc/74/62/45/401746245.db2.gz WUQQVDGOUSDOPH-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN C[C@@H]1CN(C[C@H](C#N)CCC#N)CCN1C(=O)OC(C)(C)C ZINC000126366160 401690835 /nfs/dbraw/zinc/69/08/35/401690835.db2.gz QGIUSLPYDFEZJQ-KGLIPLIRSA-N 0 0 306.410 2.371 50 30 DEEARN COC(=O)c1ccc(C(=O)N[C@H](C#N)c2ccccc2F)nc1 ZINC000071889055 401692915 /nfs/dbraw/zinc/69/29/15/401692915.db2.gz VRVQCEXUYCNKLG-CQSZACIVSA-N 0 0 313.288 2.002 50 30 DEEARN CC(C)[C@@H](C#N)N1CCN(c2ncnc3ccsc32)CC1 ZINC000071920548 401697377 /nfs/dbraw/zinc/69/73/77/401697377.db2.gz CQEGMLJRNCBIMG-CYBMUJFWSA-N 0 0 301.419 2.361 50 30 DEEARN C=CCn1cccc(C(=O)Nc2ccc(OC)cc2OC)c1=O ZINC000001397095 401706339 /nfs/dbraw/zinc/70/63/39/401706339.db2.gz QEERXEDLDIQNOJ-UHFFFAOYSA-N 0 0 314.341 2.304 50 30 DEEARN C=CCOn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21 ZINC000001816358 401711248 /nfs/dbraw/zinc/71/12/48/401711248.db2.gz KHNCZWWAGAAQGY-UHFFFAOYSA-N 0 0 312.300 2.056 50 30 DEEARN COc1ccccc1N1CC(=O)C(c2nc(C)cs2)=C1N ZINC000013691606 401802861 /nfs/dbraw/zinc/80/28/61/401802861.db2.gz YKLWTYZOSOOQCO-UHFFFAOYSA-N 0 0 301.371 2.177 50 30 DEEARN CN(C)CC#CCNC(=O)c1ccccc1C(=O)c1ccccc1 ZINC000075164279 401753387 /nfs/dbraw/zinc/75/33/87/401753387.db2.gz ZATZXAXCFRKCRD-UHFFFAOYSA-N 0 0 320.392 2.212 50 30 DEEARN C=C(C)CN(CC)C(=O)c1ccc(S(=O)(=O)NCC)cc1 ZINC000009114618 401759533 /nfs/dbraw/zinc/75/95/33/401759533.db2.gz NYBXNCHOAXYACE-UHFFFAOYSA-N 0 0 310.419 2.023 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(C(C)(C)C)[nH]1 ZINC000012256673 401782445 /nfs/dbraw/zinc/78/24/45/401782445.db2.gz WPMSOPWMRZANNP-CQSZACIVSA-N 0 0 309.439 2.249 50 30 DEEARN C=CC[C@@H]1S/C(=N\N=C/c2cccc([N+](=O)[O-])c2)NC1=O ZINC000012343627 401783586 /nfs/dbraw/zinc/78/35/86/401783586.db2.gz YXLDLEMZZPAZDT-KSSSLANASA-N 0 0 304.331 2.092 50 30 DEEARN C=CC[C@H]1S/C(=N\N=C/c2cccc([N+](=O)[O-])c2)NC1=O ZINC000012343626 401783619 /nfs/dbraw/zinc/78/36/19/401783619.db2.gz YXLDLEMZZPAZDT-ZEVOCZHWSA-N 0 0 304.331 2.092 50 30 DEEARN C=CCN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O ZINC000012528522 401786851 /nfs/dbraw/zinc/78/68/51/401786851.db2.gz YCNOGQUQDCKJAH-UHFFFAOYSA-N 0 0 307.309 2.116 50 30 DEEARN C=CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000012816884 401792158 /nfs/dbraw/zinc/79/21/58/401792158.db2.gz MJTOJOSVSPYRIE-UHFFFAOYSA-N 0 0 319.364 2.361 50 30 DEEARN CC(C)CN(Cc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000026653993 401841735 /nfs/dbraw/zinc/84/17/35/401841735.db2.gz UUPFYGYVXGOICO-MRXNPFEDSA-N 0 0 306.431 2.203 50 30 DEEARN C[C@@]12CCC(=O)N1[C@H](C(=O)OCc1ccccc1C#N)CS2 ZINC000027258488 401844586 /nfs/dbraw/zinc/84/45/86/401844586.db2.gz KMLJTOZCEHFKKR-XJKSGUPXSA-N 0 0 316.382 2.055 50 30 DEEARN C=CCNC(=O)CN(c1ccc(N2CCOCC2)cc1)C(C)C ZINC000078393998 401849985 /nfs/dbraw/zinc/84/99/85/401849985.db2.gz XKAJCOWVFFRLCH-UHFFFAOYSA-N 0 0 317.433 2.040 50 30 DEEARN N#C[C@@H](NC(=O)CCSc1ccccc1F)[C@H]1CCOC1 ZINC000078503968 401853798 /nfs/dbraw/zinc/85/37/98/401853798.db2.gz SSSCGDMEYGRBJU-WCQYABFASA-N 0 0 308.378 2.353 50 30 DEEARN N#CCCSc1ccccc1NC(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000078568793 401856080 /nfs/dbraw/zinc/85/60/80/401856080.db2.gz NCMOCYBINYGABG-LLVKDONJSA-N 0 0 324.427 2.066 50 30 DEEARN COc1ccc(CN2CCN(c3ncccc3C#N)CC2)cc1 ZINC000015142198 401816357 /nfs/dbraw/zinc/81/63/57/401816357.db2.gz HXLWXGZCJPJJCQ-UHFFFAOYSA-N 0 0 308.385 2.284 50 30 DEEARN CC(=O)c1ccc(NC(=O)NCCNc2ccc(C#N)cn2)cc1 ZINC000031794155 401874141 /nfs/dbraw/zinc/87/41/41/401874141.db2.gz FSWLQTFDZUIWNJ-UHFFFAOYSA-N 0 0 323.356 2.389 50 30 DEEARN N#Cc1c(N)n[nH]c1CCCNC(=O)Nc1cccc(Cl)c1 ZINC000032824202 401883693 /nfs/dbraw/zinc/88/36/93/401883693.db2.gz AFFIVPGEISKKCS-UHFFFAOYSA-N 0 0 318.768 2.271 50 30 DEEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc[n+]([O-])c1 ZINC000032900395 401885547 /nfs/dbraw/zinc/88/55/47/401885547.db2.gz KXHSZIVASVMQGN-UHFFFAOYSA-N 0 0 320.270 2.120 50 30 DEEARN Cc1csc(=O)n1CC(=O)Nc1sc(C)c(C)c1C#N ZINC000044869735 401948519 /nfs/dbraw/zinc/94/85/19/401948519.db2.gz SLJXOTIIFLWTLE-UHFFFAOYSA-N 0 0 307.400 2.407 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)C1CCCC1 ZINC000044890226 401949510 /nfs/dbraw/zinc/94/95/10/401949510.db2.gz UDOBLRBHKQQOOX-UHFFFAOYSA-N 0 0 301.390 2.197 50 30 DEEARN C=C(Br)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C ZINC000050758405 402030018 /nfs/dbraw/zinc/03/00/18/402030018.db2.gz XXQWGAWUZARBEC-UHFFFAOYSA-N 0 0 316.151 2.484 50 30 DEEARN CCOc1ccccc1C(=O)N1CCN([C@@H](C)CC#N)CC1 ZINC000053610452 402057935 /nfs/dbraw/zinc/05/79/35/402057935.db2.gz JCXZJLIUOCXUFB-AWEZNQCLSA-N 0 0 301.390 2.145 50 30 DEEARN C=C(C)COc1ccccc1C(=O)N1CC[C@@H](C(=O)NCC)C1 ZINC000055090557 402075723 /nfs/dbraw/zinc/07/57/23/402075723.db2.gz YDIWLMCTNQLRBB-CQSZACIVSA-N 0 0 316.401 2.240 50 30 DEEARN CCO[C@H]1C[C@H](N(C)S(=O)(=O)CCCC#N)C12CCCC2 ZINC000096419808 402082239 /nfs/dbraw/zinc/08/22/39/402082239.db2.gz RFOYJYTYKARITD-KBPBESRZSA-N 0 0 314.451 2.290 50 30 DEEARN CC(C)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCS1 ZINC000096428751 402084785 /nfs/dbraw/zinc/08/47/85/402084785.db2.gz SFPBCVRSLQSUSG-AWEZNQCLSA-N 0 0 310.444 2.320 50 30 DEEARN N#Cc1ccccc1-c1ccccc1C(=O)NC[C@H]1COCCO1 ZINC000055846170 402086896 /nfs/dbraw/zinc/08/68/96/402086896.db2.gz WRTZWGAELYHRSI-HNNXBMFYSA-N 0 0 322.364 2.370 50 30 DEEARN Cc1cc(C(=O)N2CCN(CC#N)CC2)ccc1Br ZINC000122800260 402095135 /nfs/dbraw/zinc/09/51/35/402095135.db2.gz FRPIUAKVLIVZEH-UHFFFAOYSA-N 0 0 322.206 2.039 50 30 DEEARN COc1ccc(S(=O)(=O)N(C)C2(C#N)CCC2)c(C)c1F ZINC000097114288 402109422 /nfs/dbraw/zinc/10/94/22/402109422.db2.gz RYULOEFCXNKOHK-UHFFFAOYSA-N 0 0 312.366 2.210 50 30 DEEARN C=CCN(CC(=O)NC1(C#N)CCCC1)Cc1cccc(C#N)c1 ZINC000063300698 402112086 /nfs/dbraw/zinc/11/20/86/402112086.db2.gz BYPSFSRZIDLALV-UHFFFAOYSA-N 0 0 322.412 2.499 50 30 DEEARN COC(=O)[C@@H]1C([O-])=C(C=[NH+]Cc2ccccc2)C(=O)CC1(C)C ZINC000100318917 402141045 /nfs/dbraw/zinc/14/10/45/402141045.db2.gz HFQURCREARHTHA-FQNOHDAGSA-N 0 0 315.369 2.017 50 30 DEEARN N#Cc1nc(=O)n(-c2ccccc2)c(N)c1N=Cc1cccs1 ZINC000100419894 402141237 /nfs/dbraw/zinc/14/12/37/402141237.db2.gz LADDLKXMNRLJKN-RJJAOXBTSA-N 0 0 321.365 2.329 50 30 DEEARN O=C1C=CC(=O)C(c2ccc(I)cc2)=C1 ZINC000103690879 402193613 /nfs/dbraw/zinc/19/36/13/402193613.db2.gz GJVKVMMYMKDZMO-UHFFFAOYSA-N 0 0 310.090 2.383 50 30 DEEARN N#Cc1c(N)nc2c(c1-c1ccc(OCCO)cc1)CCCC2 ZINC000067872380 402176971 /nfs/dbraw/zinc/17/69/71/402176971.db2.gz JVSGNVNTTQEMQQ-UHFFFAOYSA-N 0 0 309.369 2.452 50 30 DEEARN C#CCNC(=O)c1ccc(=O)n(Cc2c(F)cccc2Cl)c1 ZINC000069416901 402222595 /nfs/dbraw/zinc/22/25/95/402222595.db2.gz YWMAXNYWYWDYSQ-UHFFFAOYSA-N 0 0 318.735 2.052 50 30 DEEARN C[C@H](ONC(=O)c1cccs1)C(=O)Nc1cccc(C#N)c1 ZINC000069775610 402243976 /nfs/dbraw/zinc/24/39/76/402243976.db2.gz OGRBRHHTFHEQAD-JTQLQIEISA-N 0 0 315.354 2.308 50 30 DEEARN CC(C)=CC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000069846913 402247918 /nfs/dbraw/zinc/24/79/18/402247918.db2.gz RWPILFGRSSJRQH-CQSZACIVSA-N 0 0 315.398 2.364 50 30 DEEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2ccnc2)C1 ZINC000069930011 402251639 /nfs/dbraw/zinc/25/16/39/402251639.db2.gz FZJFKCJMGIKDHI-GDBMZVCRSA-N 0 0 324.384 2.386 50 30 DEEARN CCN(C[C@H](C)C#N)S(=O)(=O)N1CCCc2ccccc2C1 ZINC000225707594 402322008 /nfs/dbraw/zinc/32/20/08/402322008.db2.gz ZACVJSPXWNIJSA-CQSZACIVSA-N 0 0 321.446 2.161 50 30 DEEARN Cc1csc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)c1 ZINC000225800848 402323802 /nfs/dbraw/zinc/32/38/02/402323802.db2.gz QRTYIPJYJVTZGK-LLVKDONJSA-N 0 0 314.370 2.012 50 30 DEEARN N#Cc1c(CN2CCC(C(=O)NC3CC3)CC2)cn2ccccc12 ZINC000071818431 402281746 /nfs/dbraw/zinc/28/17/46/402281746.db2.gz BGSYUAWKNUJELK-UHFFFAOYSA-N 0 0 322.412 2.302 50 30 DEEARN C[C@@H](CC#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000071830901 402285565 /nfs/dbraw/zinc/28/55/65/402285565.db2.gz PKJWKGHEXVJROQ-ZDUSSCGKSA-N 0 0 305.809 2.329 50 30 DEEARN C[C@@H]1C(=O)N(C[C@H](C#N)CCC#N)C(=O)N1c1ccc(F)cc1 ZINC000071855312 402288635 /nfs/dbraw/zinc/28/86/35/402288635.db2.gz VBKLNVZBWVNLMH-NEPJUHHUSA-N 0 0 314.320 2.426 50 30 DEEARN C[C@@H](Cc1cccnc1)NC(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000217738941 402293305 /nfs/dbraw/zinc/29/33/05/402293305.db2.gz KPNJFZUHIMZAPL-ZDUSSCGKSA-N 0 0 312.369 2.158 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@H](Oc3cnccn3)C2)cc1 ZINC000225471718 402318589 /nfs/dbraw/zinc/31/85/89/402318589.db2.gz ISNMWZOIJHANFA-HNNXBMFYSA-N 0 0 308.341 2.032 50 30 DEEARN COc1cccc(N(CCC#N)S(=O)(=O)c2cccnc2)c1 ZINC000225513119 402319931 /nfs/dbraw/zinc/31/99/31/402319931.db2.gz UAAZTRRKUDNZTH-UHFFFAOYSA-N 0 0 317.370 2.199 50 30 DEEARN COc1cccc(Cn2nc(CC#N)cc(C(F)(F)F)c2=O)c1 ZINC000225553043 402321188 /nfs/dbraw/zinc/32/11/88/402321188.db2.gz SNCNJAWUKNXQSB-UHFFFAOYSA-N 0 0 323.274 2.385 50 30 DEEARN COCc1nc2n(n1)C[C@@H](Nc1cc(Cl)ccc1C#N)CC2 ZINC000161340694 402383517 /nfs/dbraw/zinc/38/35/17/402383517.db2.gz XTZQKFAPNTUVAI-LBPRGKRZSA-N 0 0 317.780 2.376 50 30 DEEARN N#Cc1ccccc1N1CCN(CCn2cc(Cl)cn2)CC1 ZINC000244882584 402451303 /nfs/dbraw/zinc/45/13/03/402451303.db2.gz XUMPYMDJWPFZJD-UHFFFAOYSA-N 0 0 315.808 2.230 50 30 DEEARN N#CCCN(Cc1ccco1)C(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000164250294 402460799 /nfs/dbraw/zinc/46/07/99/402460799.db2.gz CPEORQMEUSJQGX-UHFFFAOYSA-N 0 0 322.324 2.032 50 30 DEEARN CC(=O)C[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 ZINC000248289417 402585769 /nfs/dbraw/zinc/58/57/69/402585769.db2.gz JHQIZBXNUJVHRC-ROUUACIJSA-N 0 0 300.402 2.342 50 30 biogenic DEEARN COc1cccc(N=Nc2c(N)nn3c2ncc(C#N)c3N)c1 ZINC000252628925 402659760 /nfs/dbraw/zinc/65/97/60/402659760.db2.gz TUXSSJBAQVODEJ-UHFFFAOYSA-N 0 0 308.305 2.189 50 30 DEEARN COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1O ZINC000254634319 402671078 /nfs/dbraw/zinc/67/10/78/402671078.db2.gz SRBIUYZVNZVDKP-UHFFFAOYSA-N 0 0 309.325 2.301 50 30 DEEARN CN(CCN1CCOC(C)(C)C1)c1ncc(C#N)cc1Cl ZINC000278837622 402876798 /nfs/dbraw/zinc/87/67/98/402876798.db2.gz KPKAGWUSTFARRA-UHFFFAOYSA-N 0 0 308.813 2.154 50 30 DEEARN Cc1nc2ccc(C(=O)NC3CCS(=O)(=O)CC3)cc2o1 ZINC000329964216 404509206 /nfs/dbraw/zinc/50/92/06/404509206.db2.gz UITKRLFPNABGTC-UHFFFAOYSA-N 0 0 308.359 2.018 50 30 DEEARN COC[C@@H]1CN(Cc2cc(C#N)ccc2OC)CC(C)(C)O1 ZINC000330528171 404681350 /nfs/dbraw/zinc/68/13/50/404681350.db2.gz LPZCIIKUGPFCCN-HNNXBMFYSA-N 0 0 304.390 2.193 50 30 DEEARN CC[C@@]1(C)COCCN1S(=O)(=O)c1cc(C#N)ccc1C ZINC000408084711 405108691 /nfs/dbraw/zinc/10/86/91/405108691.db2.gz SOVFWNBWYGUYTO-HNNXBMFYSA-N 0 0 308.403 2.056 50 30 DEEARN CS(=O)(=O)C[C@@H](Nc1cccc(C#N)n1)c1ccccc1 ZINC000091015237 286599895 /nfs/dbraw/zinc/59/98/95/286599895.db2.gz UNOPAGDIDSUZDI-CQSZACIVSA-N 0 0 301.371 2.151 50 30 DEEARN CNC(=O)[C@H]1CCC[C@H]1Nc1c(C#N)cnn1-c1ccccc1 ZINC000585092682 405865564 /nfs/dbraw/zinc/86/55/64/405865564.db2.gz JADKOVPOZQTTJV-LSDHHAIUSA-N 0 0 309.373 2.071 50 30 DEEARN CC[C@H]1[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N ZINC000585114914 405868370 /nfs/dbraw/zinc/86/83/70/405868370.db2.gz FGMCUOHQZRAKKJ-MFKMUULPSA-N 0 0 323.374 2.276 50 30 DEEARN C[C@](C#N)(NC(=O)CSCC(=O)Nc1ccccc1)C1CC1 ZINC000225691422 225208191 /nfs/dbraw/zinc/20/81/91/225208191.db2.gz BEVIZPBLIUVMRW-MRXNPFEDSA-N 0 0 317.414 2.167 50 30 DEEARN C#Cc1cccc(NC(=O)CNC(=O)Nc2cccc(OC)c2)c1 ZINC000047321910 424825322 /nfs/dbraw/zinc/82/53/22/424825322.db2.gz OBHHGUCCJMGHRV-UHFFFAOYSA-N 0 0 323.352 2.437 50 30 DEEARN Cc1noc(CN(Cc2cccc(C#N)c2)C[C@@H]2CCCO2)n1 ZINC000048324345 424831689 /nfs/dbraw/zinc/83/16/89/424831689.db2.gz PUEUZAASZHYGPI-INIZCTEOSA-N 0 0 312.373 2.431 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)Nc2cc(F)ccc2OC)c1 ZINC000120551309 424853365 /nfs/dbraw/zinc/85/33/65/424853365.db2.gz FYMMNVZCLRYDMV-UHFFFAOYSA-N 0 0 312.300 2.393 50 30 DEEARN N#C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@H]1CCOC1 ZINC000108088978 424850909 /nfs/dbraw/zinc/85/09/09/424850909.db2.gz YAHGUALFCUWSCP-AEGPPILISA-N 0 0 302.399 2.062 50 30 DEEARN COCCN(C)CC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000054354627 274022707 /nfs/dbraw/zinc/02/27/07/274022707.db2.gz DHJXIUUKJGRVPS-ATVHPVEESA-N 0 0 302.418 2.445 50 30 DEEARN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1C[C@@H](OCC)C12CCOCC2 ZINC000253421231 277808243 /nfs/dbraw/zinc/80/82/43/277808243.db2.gz SGSKOTSNVUTBNR-QKPAOTATSA-N 0 0 323.433 2.058 50 30 DEEARN COc1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1 ZINC000005012157 278015735 /nfs/dbraw/zinc/01/57/35/278015735.db2.gz GTMGTHFMAKPBFX-UHFFFAOYSA-N 0 0 320.352 2.288 50 30 DEEARN C[C@@H]1SC(/N=C/c2ccc(Br)cc2)=NNC1=O ZINC000004531429 279070496 /nfs/dbraw/zinc/07/04/96/279070496.db2.gz GJRZCFSIELGOPP-PQHBYJLHSA-N 0 0 312.192 2.391 50 30 DEEARN CCN(C[C@H](C)C#N)CN1C(=O)OC[C@@H]1Cc1ccccc1 ZINC000069921316 279224877 /nfs/dbraw/zinc/22/48/77/279224877.db2.gz RWCONIKZGHCLMF-ZBFHGGJFSA-N 0 0 301.390 2.489 50 30 DEEARN C[C@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1nccs1 ZINC000097016021 279424752 /nfs/dbraw/zinc/42/47/52/279424752.db2.gz LBDGTFVKZLZJJK-JTQLQIEISA-N 0 0 300.339 2.101 50 30 DEEARN NC(=S)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000000502610 295199829 /nfs/dbraw/zinc/19/98/29/295199829.db2.gz GBNVQLYYNTXFPY-LLVKDONJSA-N 0 0 306.412 2.325 50 30 DEEARN C[C@@H](c1ccccc1)n1cnnc1SCC(=O)NCCC#N ZINC000053839986 331769435 /nfs/dbraw/zinc/76/94/35/331769435.db2.gz GALNAPGFUVKKNW-LBPRGKRZSA-N 0 0 315.402 2.009 50 30 DEEARN Cc1ccccc1C(=O)NCC(=O)N[C@@]1(C#N)CCC[C@H](C)C1 ZINC000154963480 337383333 /nfs/dbraw/zinc/38/33/33/337383333.db2.gz LCNQOFLASPTSIS-UGSOOPFHSA-N 0 0 313.401 2.314 50 30 DEEARN C#Cc1cccc(N(CC(=O)NC)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000068971387 518361274 /nfs/dbraw/zinc/36/12/74/518361274.db2.gz NYMAYYCLMNONOR-UHFFFAOYSA-N 0 0 323.352 2.329 50 30 DEEARN C=CCN(C(=O)CNc1ccccc1C(N)=O)c1ccccc1 ZINC000010939926 518731589 /nfs/dbraw/zinc/73/15/89/518731589.db2.gz IJLAVKGKLVVAFH-UHFFFAOYSA-N 0 0 309.369 2.417 50 30 DEEARN C=CCNC(=O)c1ccc(N[C@H](C)Cn2nc(C)cc2C)nc1 ZINC000095403117 518936580 /nfs/dbraw/zinc/93/65/80/518936580.db2.gz NKAJRVQUTZYWPQ-CYBMUJFWSA-N 0 0 313.405 2.311 50 30 DEEARN C=CCOc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1 ZINC000021798409 519028369 /nfs/dbraw/zinc/02/83/69/519028369.db2.gz LJYRXVMZMLRUAF-UHFFFAOYSA-N 0 0 322.324 2.446 50 30 DEEARN CCOC(=O)C1=C(C)NC(=Cc2cc(OC)ccc2OC)C1=O ZINC000033285969 520479717 /nfs/dbraw/zinc/47/97/17/520479717.db2.gz IBIZPGLLDRPGMC-LCYFTJDESA-N 0 0 317.341 2.054 50 30 DEEARN COc1c(F)cc(NCC(=O)N[C@@](C)(C#N)C2CC2)cc1F ZINC000055893467 521859881 /nfs/dbraw/zinc/85/98/81/521859881.db2.gz MVBFWWXFJXFPKI-HNNXBMFYSA-N 0 0 309.316 2.194 50 30 DEEARN COC(=O)N(C)CC(=O)Nc1cccc(OCCCC#N)c1 ZINC000055570267 523417980 /nfs/dbraw/zinc/41/79/80/523417980.db2.gz WWGOTYXDGBOYKH-UHFFFAOYSA-N 0 0 305.334 2.006 50 30 DEEARN COc1ccc(C(=O)ONC(=N)c2ccccc2)c(OC)c1 ZINC000018172961 523770060 /nfs/dbraw/zinc/77/00/60/523770060.db2.gz QPFMMJLXNBJTPA-UHFFFAOYSA-N 0 0 300.314 2.181 50 30 biogenic DEEARN COc1ccc(CCC(=O)N2CCN([C@H](C)CC#N)CC2)cc1 ZINC000058174938 523917949 /nfs/dbraw/zinc/91/79/49/523917949.db2.gz VHJVZQAKYVWTMT-OAHLLOKOSA-N 0 0 315.417 2.074 50 30 DEEARN Cc1cc(C)n(-c2nc(C)cc(N=NCc3cccnc3)n2)n1 ZINC000004575391 524497783 /nfs/dbraw/zinc/49/77/83/524497783.db2.gz MGDZKDRTGHDTIU-VCHYOVAHSA-N 0 0 307.361 2.429 50 30 DEEARN Cc1nn(CC(F)(F)F)cc1C(=O)N[C@H](C#N)C(C)(C)C ZINC000268643218 534864502 /nfs/dbraw/zinc/86/45/02/534864502.db2.gz HWSUCVXBVHLTNF-SNVBAGLBSA-N 0 0 302.300 2.422 50 30 DEEARN C[C@@H](Oc1cccc(Cl)c1)C(=O)ONC(=N)c1cccnc1 ZINC000004978492 525942907 /nfs/dbraw/zinc/94/29/07/525942907.db2.gz JBQVNWWLWBANOI-SNVBAGLBSA-N 0 0 319.748 2.366 50 30 DEEARN O=c1[nH]ncc(NN=Cc2cccc(O)c2)c1Br ZINC000031833882 526356936 /nfs/dbraw/zinc/35/69/36/526356936.db2.gz RKBWVESOVQBUFI-ACAGNQJTSA-N 0 0 309.123 2.096 50 30 DEEARN C=CCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000230072555 526631142 /nfs/dbraw/zinc/63/11/42/526631142.db2.gz INSOAVSRGQXGRZ-MELADBBJSA-N 0 0 302.761 2.455 50 30 DEEARN C=CC(=O)N1CCC(C(=O)NCC(=C)C)(c2ccccc2)CC1 ZINC000408522479 526915090 /nfs/dbraw/zinc/91/50/90/526915090.db2.gz JTTJRWLBTVILLT-UHFFFAOYSA-N 0 0 312.413 2.425 50 30 DEEARN C#CCNC(=O)c1ccc(NCc2ccc(OC(C)C)nc2)nc1 ZINC000075610865 527038347 /nfs/dbraw/zinc/03/83/47/527038347.db2.gz LMUSIWFUNINHPI-UHFFFAOYSA-N 0 0 324.384 2.239 50 30 DEEARN CCCCC#C[C@](C)(O)C[NH2+][C@H](Cc1ccccc1)C(=O)[O-] ZINC000003087452 622979508 /nfs/dbraw/zinc/97/95/08/622979508.db2.gz OOQQMOMCIHDPIR-AEFFLSMTSA-N 0 0 303.402 2.217 50 30 DEEARN COc1ccc(OC)c(C(=O)c2ccc(C(=O)NO)cc2)c1 ZINC000022781664 624699047 /nfs/dbraw/zinc/69/90/47/624699047.db2.gz YAFIZJMULCKQIS-UHFFFAOYSA-N 0 0 301.298 2.054 50 30 DEEARN C#CCCC1(CCC(=O)Nc2cc(OC(F)F)n(C)n2)N=N1 ZINC000888096036 635524817 /nfs/dbraw/zinc/52/48/17/635524817.db2.gz HQWWIXCWCXFHCQ-UHFFFAOYSA-N 0 0 311.292 2.316 50 30 DEEARN COC(=O)CN(CC#N)C(=O)/C(C)=C/c1ccc(Cl)cc1 ZINC000095442963 684053017 /nfs/dbraw/zinc/05/30/17/684053017.db2.gz SVMHHGPGBICAFP-PKNBQFBNSA-N 0 0 306.749 2.268 50 30 DEEARN N#Cc1ccnc(N[C@@H]2COCC[C@H]2OCc2ccccn2)c1 ZINC000826796099 783659448 /nfs/dbraw/zinc/65/94/48/783659448.db2.gz KAKRVIYOHLDIAK-HZPDHXFCSA-N 0 0 310.357 2.134 50 30 DEEARN C#C[C@@H](CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 ZINC000585120025 789708834 /nfs/dbraw/zinc/70/88/34/789708834.db2.gz HYXZALSZMWCWBZ-JTQLQIEISA-N 0 0 301.346 2.241 50 30 DEEARN C#CC[C@@H]1CCCN(c2nnnn2[C@@H]2CCOC(C)(C)C2)C1 ZINC000952880601 792794901 /nfs/dbraw/zinc/79/49/01/792794901.db2.gz WIPMASMAHLEHBY-ZIAGYGMSSA-N 0 0 303.410 2.043 50 30 DEEARN C#CCCC1(CCC(=O)N[C@H]2CCCn3nc(CC)nc32)N=N1 ZINC000952881829 792797793 /nfs/dbraw/zinc/79/77/93/792797793.db2.gz QFWOCMLMOJIBQC-LBPRGKRZSA-N 0 0 314.393 2.147 50 30 DEEARN Cn1cc(C#N)cc1C(=O)N1CCC[C@@H](C(=O)c2ccccn2)C1 ZINC001506403592 1061944754 /nfs/dbraw/zinc/94/47/54/1061944754.db2.gz CQOGTOLDIMBSGN-CQSZACIVSA-N 0 0 322.368 2.027 50 30 DEEARN C=CCNc1ncc(C(=O)NC[C@@H](C)Cn2cccn2)s1 ZINC000079110285 185159079 /nfs/dbraw/zinc/15/90/79/185159079.db2.gz YJYTZKVPJJGLSJ-LLVKDONJSA-N 0 0 305.407 2.004 50 30 DEEARN C=CCNC(=O)[C@@H](C)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000096923299 185391810 /nfs/dbraw/zinc/39/18/10/185391810.db2.gz WLKZPRAYOYPKOK-CGQZWFTASA-N 0 0 313.445 2.008 50 30 DEEARN CCOC(=O)NC1CCN(c2ccc(Cl)c(C#N)n2)CC1 ZINC000095407791 185356383 /nfs/dbraw/zinc/35/63/83/185356383.db2.gz NSHNKBITZNCLLF-UHFFFAOYSA-N 0 0 308.769 2.322 50 30 DEEARN C#Cc1cccc(NC(=O)CN(C)c2ncc(Cl)cn2)c1 ZINC000095429741 185362566 /nfs/dbraw/zinc/36/25/66/185362566.db2.gz IJTANDPRJMUPNI-UHFFFAOYSA-N 0 0 300.749 2.186 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC(=O)NC1CCCC1 ZINC000008755528 539327904 /nfs/dbraw/zinc/32/79/04/539327904.db2.gz GULNVGQKLOGPFM-LLVKDONJSA-N 0 0 301.346 2.094 50 30 DEEARN N#Cc1c(N)sc2c1CCN(C(=O)c1cnc3ccccn31)C2 ZINC000095449050 185368428 /nfs/dbraw/zinc/36/84/28/185368428.db2.gz CASZZDFDKOAVNC-UHFFFAOYSA-N 0 0 323.381 2.048 50 30 DEEARN CN(CC#N)[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O ZINC000101120804 529824591 /nfs/dbraw/zinc/82/45/91/529824591.db2.gz PSBSEJVUIFDZDB-GFCCVEGCSA-N 0 0 313.279 2.146 50 30 DEEARN CCCC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N/OCC ZINC000100162640 282598133 /nfs/dbraw/zinc/59/81/33/282598133.db2.gz WULKMVHJDWOWAT-WKUUQJLDSA-N 0 0 311.378 2.153 50 30 biogenic DEEARN CC(C)[C@H]1CN(c2ncccc2C#N)CCC(=O)N1CC1CC1 ZINC000071498566 190985430 /nfs/dbraw/zinc/98/54/30/190985430.db2.gz YDJYLZXNDXROGC-MRXNPFEDSA-N 0 0 312.417 2.427 50 30 DEEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCCn3cncc3C2)cc1 ZINC000072172505 191069496 /nfs/dbraw/zinc/06/94/96/191069496.db2.gz CXMIIVJVUWTRNY-UHFFFAOYSA-N 0 0 323.396 2.052 50 30 DEEARN C#CCN(Cc1sccc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000225622913 186284505 /nfs/dbraw/zinc/28/45/05/186284505.db2.gz IMAREBLJJFYUIE-SNVBAGLBSA-N 0 0 303.836 2.024 50 30 DEEARN C[C@@]1(C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)CCCOC1 ZINC000331576643 233851505 /nfs/dbraw/zinc/85/15/05/233851505.db2.gz QSAYKIOVHSTVLU-FUHWJXTLSA-N 0 0 314.385 2.275 50 30 DEEARN COC(=O)COc1ccc2c(c1)O/C(=C/c1ccco1)C2=O ZINC000000541185 180817850 /nfs/dbraw/zinc/81/78/50/180817850.db2.gz TUBBBGZPOYRFGO-RIYZIHGNSA-N 0 0 300.266 2.448 50 30 DEEARN C=CCn1cccc(C(=O)Nc2cc(OC)cc(OC)c2)c1=O ZINC000001397096 180860875 /nfs/dbraw/zinc/86/08/75/180860875.db2.gz SURCHBMXDARQRT-UHFFFAOYSA-N 0 0 314.341 2.304 50 30 DEEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000002944636 180971323 /nfs/dbraw/zinc/97/13/23/180971323.db2.gz QUOPBQBZDVONDD-JTQLQIEISA-N 0 0 323.190 2.104 50 30 DEEARN N#Cc1ccc(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000003282620 181000215 /nfs/dbraw/zinc/00/02/15/181000215.db2.gz AITYFTIQWSLVOR-UHFFFAOYSA-N 0 0 319.320 2.049 50 30 DEEARN N#Cc1ccccc1OCC(=O)Nc1nnc(C2CC2)s1 ZINC000003552815 181033302 /nfs/dbraw/zinc/03/33/02/181033302.db2.gz GENRBMBRQQDURA-UHFFFAOYSA-N 0 0 300.343 2.305 50 30 DEEARN N#Cc1ccccc1CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000003598314 181038580 /nfs/dbraw/zinc/03/85/80/181038580.db2.gz OHFVIRIJWYPPMW-UHFFFAOYSA-N 0 0 307.265 2.263 50 30 DEEARN Cc1ccc(S(=O)(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000013144583 354025467 /nfs/dbraw/zinc/02/54/67/354025467.db2.gz BPIUHQAWACPABD-UHFFFAOYSA-N 0 0 319.342 2.216 50 30 DEEARN Cc1ccc(S(=O)(=O)N(CCC#N)C[C@H]2CCCO2)cc1 ZINC000004323809 181098235 /nfs/dbraw/zinc/09/82/35/181098235.db2.gz KRTMUMHKRATTAK-CQSZACIVSA-N 0 0 308.403 2.078 50 30 DEEARN N#Cc1ccc(CN2CCN(Cc3nnc(C4CC4)o3)CC2)cc1 ZINC000071824657 354898092 /nfs/dbraw/zinc/89/80/92/354898092.db2.gz HBFNNXSHQMFPNY-UHFFFAOYSA-N 0 0 323.400 2.136 50 30 DEEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cccc(OC)c1 ZINC000004949547 181178279 /nfs/dbraw/zinc/17/82/79/181178279.db2.gz SBPPRUKXWMEJRP-AWEZNQCLSA-N 0 0 318.398 2.217 50 30 DEEARN COC(=O)CCN(C(=O)c1ccc(C#N)cc1)c1cccc(C)n1 ZINC000075141233 191430678 /nfs/dbraw/zinc/43/06/78/191430678.db2.gz ADYHQZHGUDBQCY-UHFFFAOYSA-N 0 0 323.352 2.472 50 30 DEEARN C=C(C)CN(C)C(=O)N[C@H](C)CS(=O)(=O)c1ccc(C)cc1 ZINC000097100804 355702416 /nfs/dbraw/zinc/70/24/16/355702416.db2.gz XVPNJOXTERYLJR-CQSZACIVSA-N 0 0 324.446 2.375 50 30 DEEARN N#Cc1ccc(N2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)cn1 ZINC000097227887 355703382 /nfs/dbraw/zinc/70/33/82/355703382.db2.gz RJZSRDZBPSAUAN-OALUTQOASA-N 0 0 320.396 2.043 50 30 DEEARN N#Cc1ccc(-n2nc([C@H]3CCOC3)nc2-c2cn[nH]c2)cc1 ZINC000097346676 355703857 /nfs/dbraw/zinc/70/38/57/355703857.db2.gz NVYMBQQRUYHSGG-LBPRGKRZSA-N 0 0 306.329 2.033 50 30 DEEARN CCOc1cc2c(cc1Cn1cnc(C#N)c1C#N)O[C@H](C)C2 ZINC000125948622 355814421 /nfs/dbraw/zinc/81/44/21/355814421.db2.gz LLVLTHVUOZSDJK-LLVKDONJSA-N 0 0 308.341 2.397 50 30 DEEARN CCCCC[NH2+][C@H](CC(=O)Nc1ccccc1C#N)C(=O)[O-] ZINC000005258623 181222846 /nfs/dbraw/zinc/22/28/46/181222846.db2.gz TVHMHFMKDKXJFJ-CQSZACIVSA-N 0 0 303.362 2.120 50 30 DEEARN CC(C)(C)OC(=O)N1CCC[C@H](Cn2cnc(C#N)c2C#N)C1 ZINC000195565554 356257615 /nfs/dbraw/zinc/25/76/15/356257615.db2.gz PUTQAWMEALKUHU-LBPRGKRZSA-N 0 0 315.377 2.274 50 30 DEEARN C=CCn1c2ccccc2nc1SCC(=O)NCCC#N ZINC000005618832 181264851 /nfs/dbraw/zinc/26/48/51/181264851.db2.gz NFHICLDRULQWTA-UHFFFAOYSA-N 0 0 300.387 2.344 50 30 DEEARN COC(=O)c1cc(NC(=O)CC#N)c(C)cc1Br ZINC000585087450 540255926 /nfs/dbraw/zinc/25/59/26/540255926.db2.gz MNVVVTPHUWBAMA-UHFFFAOYSA-N 0 0 311.135 2.396 50 30 DEEARN N#Cc1cccc(C(=O)NCc2cncc(N3CCCC3=O)c2)c1 ZINC000585150191 357339608 /nfs/dbraw/zinc/33/96/08/357339608.db2.gz DJLOQLUEAIDODX-UHFFFAOYSA-N 0 0 320.352 2.010 50 30 DEEARN NC(=S)N/N=C1/c2ccccc2-c2nc3ccccc3nc21 ZINC000012360521 283397130 /nfs/dbraw/zinc/39/71/30/283397130.db2.gz STUORNNFYMTJOP-ZHZULCJRSA-N 0 0 305.366 2.196 50 30 DEEARN CNC(=NC#N)SCC(=O)c1ccc(Br)cc1 ZINC000005975823 181302687 /nfs/dbraw/zinc/30/26/87/181302687.db2.gz GECGAMBBQUWOOB-UHFFFAOYSA-N 0 0 312.192 2.421 50 30 DEEARN C[C@@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000006082249 181311440 /nfs/dbraw/zinc/31/14/40/181311440.db2.gz GJVFGBSQPPNSBN-GFCCVEGCSA-N 0 0 324.336 2.235 50 30 DEEARN COc1cccc(Cn2cc(-c3ccc(C#CCO)cc3)nn2)c1 ZINC000091781058 193106899 /nfs/dbraw/zinc/10/68/99/193106899.db2.gz MQZAOTPTCFYWNJ-UHFFFAOYSA-N 0 0 319.364 2.346 50 30 DEEARN Cc1ccccc1[C@@H]1CN(S(=O)(=O)CCCC#N)[C@H](C)CO1 ZINC000096428534 193637243 /nfs/dbraw/zinc/63/72/43/193637243.db2.gz CUKUVWVFJGGUMB-ZBFHGGJFSA-N 0 0 322.430 2.390 50 30 DEEARN C[C@@](C#N)(NC(=O)CN1CCCc2c(F)cccc21)C1CC1 ZINC000096452043 193653536 /nfs/dbraw/zinc/65/35/36/193653536.db2.gz YNUGUWBTOKJSRN-KRWDZBQOSA-N 0 0 301.365 2.387 50 30 DEEARN Cn1c2ccccc2nc1SCC(=O)N[C@](C)(C#N)C1CC1 ZINC000008808121 181587006 /nfs/dbraw/zinc/58/70/06/181587006.db2.gz JXXXYBPDHKTFIA-MRXNPFEDSA-N 0 0 314.414 2.474 50 30 DEEARN Cc1cccc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)c1 ZINC000013540484 181859976 /nfs/dbraw/zinc/85/99/76/181859976.db2.gz OEXUTSTWZUCIEJ-PXNMLYILSA-N 0 0 309.321 2.475 50 30 biogenic DEEARN CCCN1CN=C(Nc2nc(C)c3cc(C)c(C)cc3n2)NC1 ZINC000019320557 182115023 /nfs/dbraw/zinc/11/50/23/182115023.db2.gz LRQUXVIHQKOVRD-UHFFFAOYSA-N 0 0 312.421 2.362 50 30 DEEARN CC(C)c1ccc(S(=O)(=O)N=C(N)N2CCCCC2)cc1 ZINC000020856954 182249177 /nfs/dbraw/zinc/24/91/77/182249177.db2.gz OYGXIMJUTIBFDA-UHFFFAOYSA-N 0 0 309.435 2.299 50 30 DEEARN C=CCNC(=O)C1CCN(c2nc3cccnc3s2)CC1 ZINC000021541038 182279951 /nfs/dbraw/zinc/27/99/51/182279951.db2.gz LSLBUROEDKCRIQ-UHFFFAOYSA-N 0 0 302.403 2.210 50 30 DEEARN C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)N1CCCCC1 ZINC000040554230 183101078 /nfs/dbraw/zinc/10/10/78/183101078.db2.gz QXLLHBXRJJFBGE-LLVKDONJSA-N 0 0 302.334 2.279 50 30 DEEARN O=[N+]([O-])c1ccc(N=NC2CCOC[C@@H]3C[C@@H]32)c([N+](=O)[O-])c1 ZINC000043761488 183384951 /nfs/dbraw/zinc/38/49/51/183384951.db2.gz IMXOTQRSZROVDG-IQJUBKRVSA-N 0 0 306.278 2.327 50 30 DEEARN C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](C#N)CCC#N ZINC000110588731 194340389 /nfs/dbraw/zinc/34/03/89/194340389.db2.gz VZZHWSKFIXVCQX-UONOGXRCSA-N 0 0 306.410 2.371 50 30 DEEARN O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)NC(=S)N2 ZINC000002601632 296316903 /nfs/dbraw/zinc/31/69/03/296316903.db2.gz QPTIYIKYYRTTQG-CYBMUJFWSA-N 0 0 303.343 2.121 50 30 DEEARN CS[C@@H](C)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000058209933 184088346 /nfs/dbraw/zinc/08/83/46/184088346.db2.gz APRWFYVCXSDDJJ-VIFPVBQESA-N 0 0 301.375 2.016 50 30 DEEARN Cc1cc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)n(CCC#N)n1 ZINC000058226757 184090941 /nfs/dbraw/zinc/09/09/41/184090941.db2.gz QZVKRXMCTRIUMS-ZDUSSCGKSA-N 0 0 323.356 2.383 50 30 DEEARN COc1ccc(CCC(=O)N(C)CCC#N)c(OC)c1OC ZINC000058229042 184091427 /nfs/dbraw/zinc/09/14/27/184091427.db2.gz NJBZDMLROSJADN-UHFFFAOYSA-N 0 0 306.362 2.017 50 30 DEEARN C[C@@H](C#N)Sc1nc(CN2CCOCC2)nc2ccccc21 ZINC000058369440 184109747 /nfs/dbraw/zinc/10/97/47/184109747.db2.gz YEHZMSZOLRMHJN-LBPRGKRZSA-N 0 0 314.414 2.466 50 30 DEEARN CN(C(=O)c1ccc(-n2ncc(C#N)c2N)cc1)C1CCCC1 ZINC000058263906 184095254 /nfs/dbraw/zinc/09/52/54/184095254.db2.gz OAIJQLLLKDMWEI-UHFFFAOYSA-N 0 0 309.373 2.341 50 30 DEEARN Cc1cc(NC(=O)c2cnc3ccccc3n2)n(CCC#N)n1 ZINC000058283050 184099714 /nfs/dbraw/zinc/09/97/14/184099714.db2.gz OIULJVJRZKMAKI-UHFFFAOYSA-N 0 0 306.329 2.301 50 30 DEEARN CCN(CCC#N)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O ZINC000058406289 184113635 /nfs/dbraw/zinc/11/36/35/184113635.db2.gz LUQAWBZMUSSVRP-KRWDZBQOSA-N 0 0 314.389 2.037 50 30 DEEARN N#Cc1cccc(-c2cn3c(n2)N(C(=O)[C@@H]2CCCO2)CCC3)c1 ZINC000065259583 184319181 /nfs/dbraw/zinc/31/91/81/184319181.db2.gz JZPDOYBLRNXUNY-INIZCTEOSA-N 0 0 322.368 2.337 50 30 DEEARN CC[C@H]1CCCC[C@H]1NC(=O)NCCCc1[nH]nc(N)c1C#N ZINC000065595108 184371127 /nfs/dbraw/zinc/37/11/27/184371127.db2.gz TXLQQPQTIDSHOQ-WCQYABFASA-N 0 0 318.425 2.064 50 30 DEEARN C=C(C)CN1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000065515766 184358096 /nfs/dbraw/zinc/35/80/96/184358096.db2.gz ZBTJIHGROCYQLP-UHFFFAOYSA-N 0 0 304.419 2.492 50 30 DEEARN C=CCNC(=O)CSc1n[nH]c(C=Cc2cccs2)n1 ZINC000012924943 257262893 /nfs/dbraw/zinc/26/28/93/257262893.db2.gz CICNRKUSGHVYOK-AATRIKPKSA-N 0 0 306.416 2.431 50 30 DEEARN C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC)n1 ZINC000004684940 257265609 /nfs/dbraw/zinc/26/56/09/257265609.db2.gz FZGWAYRIGMHCRR-UHFFFAOYSA-N 0 0 302.294 2.130 50 30 DEEARN Cc1cnn([C@H]2CCCN(C(=O)Cc3ccc(C#N)cc3)C2)c1 ZINC000069585688 184817388 /nfs/dbraw/zinc/81/73/88/184817388.db2.gz SQKFWODXPXKBOG-KRWDZBQOSA-N 0 0 308.385 2.469 50 30 DEEARN N#CCCN(C(=O)CSc1nnc(N)s1)c1ccccc1 ZINC000003221404 401722596 /nfs/dbraw/zinc/72/25/96/401722596.db2.gz OSRSMOIYXSWFOE-UHFFFAOYSA-N 0 0 319.415 2.159 50 30 DEEARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O ZINC000004472411 401726725 /nfs/dbraw/zinc/72/67/25/401726725.db2.gz DNUBBFXJLQHTLH-SZJBZFAYSA-N 0 0 316.338 2.156 50 30 DEEARN O=c1cn[nH]c(=S)n1N=Cc1c(Cl)cccc1Cl ZINC000005181938 401728816 /nfs/dbraw/zinc/72/88/16/401728816.db2.gz HCWOIJAXNZIWFE-LNKIKWGQSA-N 0 0 301.158 2.490 50 30 DEEARN Cc1ccccc1-c1nnn(CC(=O)Nc2sccc2C#N)n1 ZINC000007455111 401740132 /nfs/dbraw/zinc/74/01/32/401740132.db2.gz QRHGEMIOFXQVMF-UHFFFAOYSA-N 0 0 324.369 2.220 50 30 DEEARN C=CCn1c(SCC(N)=O)nnc1-c1csc(CC)c1 ZINC000008199732 401749283 /nfs/dbraw/zinc/74/92/83/401749283.db2.gz HJNTYFYYKHEFSJ-UHFFFAOYSA-N 0 0 308.432 2.332 50 30 DEEARN C#CC(CC)(CC)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000007780817 401743915 /nfs/dbraw/zinc/74/39/15/401743915.db2.gz HBVZZOAQFXJPKT-UHFFFAOYSA-N 0 0 323.396 2.265 50 30 DEEARN N#CCN(CC#N)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000029488 401687329 /nfs/dbraw/zinc/68/73/29/401687329.db2.gz WWWAUMRZTRAMCM-UHFFFAOYSA-N 0 0 304.158 2.031 50 30 DEEARN C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C ZINC000000079531 401687857 /nfs/dbraw/zinc/68/78/57/401687857.db2.gz GUCPTUSEBWIMEZ-UHFFFAOYSA-N 0 0 322.434 2.138 50 30 DEEARN O=C1c2ccccc2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1 ZINC000000130806 401688330 /nfs/dbraw/zinc/68/83/30/401688330.db2.gz APIFXZBTAOEJFV-VGOFMYFVSA-N 0 0 301.283 2.286 50 30 DEEARN CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1O ZINC000000160874 401688720 /nfs/dbraw/zinc/68/87/20/401688720.db2.gz NLEVUNIUAYJYHF-VCHYOVAHSA-N 0 0 310.309 2.421 50 30 DEEARN COc1cc(C)c(S(=O)(=O)N(CCC#N)CCC#N)c(C)c1 ZINC000071914011 401696902 /nfs/dbraw/zinc/69/69/02/401696902.db2.gz BMUHMVGYLXXLLJ-UHFFFAOYSA-N 0 0 321.402 2.130 50 30 DEEARN C/C(=N/OC(=O)c1nn(C)cc1Br)c1ccccn1 ZINC000000455085 401698630 /nfs/dbraw/zinc/69/86/30/401698630.db2.gz TYFHPJJQUBXREV-PXNMLYILSA-N 0 0 323.150 2.159 50 30 DEEARN COc1ccc(-c2c(C#N)c(N)[nH]c(=S)c2C#N)cc1OC ZINC000000529144 401700174 /nfs/dbraw/zinc/70/01/74/401700174.db2.gz CARDKCLYCJUUCP-UHFFFAOYSA-N 0 0 312.354 2.380 50 30 DEEARN C=CCn1c(=O)cc(C(F)(F)F)nc1SCC(=O)OCC ZINC000001403048 401706393 /nfs/dbraw/zinc/70/63/93/401706393.db2.gz FBTPOZZRYNXHPJ-UHFFFAOYSA-N 0 0 322.308 2.103 50 30 DEEARN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCC1 ZINC000002293194 401712685 /nfs/dbraw/zinc/71/26/85/401712685.db2.gz VWZCWCMHOHSRLQ-CYBMUJFWSA-N 0 0 321.384 2.139 50 30 DEEARN CCOC(=O)N1CCN(/C=C/C(=O)c2ccc(C)cc2)CC1 ZINC000002790017 401718617 /nfs/dbraw/zinc/71/86/17/401718617.db2.gz QIFYWSQNBKIGCL-CMDGGOBGSA-N 0 0 302.374 2.466 50 30 DEEARN CS(=O)(=O)Cc1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000008395071 401752385 /nfs/dbraw/zinc/75/23/85/401752385.db2.gz SPQQNFNUXVAXLD-UHFFFAOYSA-N 0 0 320.395 2.417 50 30 DEEARN C=CCNC(=O)[C@@H](C)OC(=O)C1=Cc2cc(Cl)ccc2OC1 ZINC000008520818 401753581 /nfs/dbraw/zinc/75/35/81/401753581.db2.gz RZCDVOUYCRWVFH-SNVBAGLBSA-N 0 0 321.760 2.350 50 30 DEEARN Cc1ccc2nc(C3C(O)=CN(Cc4ccco4)C3=N)[nH]c2c1 ZINC000008844132 401756880 /nfs/dbraw/zinc/75/68/80/401756880.db2.gz ZWXZRUZFHZQDSO-UHFFFAOYSA-N 0 0 308.341 2.177 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COc1ccc2ccc(=O)oc2c1 ZINC000009085204 401759566 /nfs/dbraw/zinc/75/95/66/401759566.db2.gz LMBPPFHYOVICOO-QGZVFWFLSA-N 0 0 314.341 2.226 50 30 DEEARN Cn1cc(C(=O)CSc2ncc(C#N)c(N)n2)c2ccccc21 ZINC000010007629 401767334 /nfs/dbraw/zinc/76/73/34/401767334.db2.gz YITREYLFCVABFA-UHFFFAOYSA-N 0 0 323.381 2.397 50 30 DEEARN CC#CC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1 ZINC000011816426 401776760 /nfs/dbraw/zinc/77/67/60/401776760.db2.gz URRABNDAMMXPBV-UHFFFAOYSA-N 0 0 316.405 2.055 50 30 DEEARN CCOC(=O)C(N=Nc1cc(Cl)ccc1Cl)NC(C)=O ZINC000012336326 401783703 /nfs/dbraw/zinc/78/37/03/401783703.db2.gz KRAVHXJDYZGOFZ-UHFFFAOYSA-N 0 0 318.160 2.418 50 30 DEEARN N#Cc1ccc(NCCNC(=O)C2(c3ccccc3)CC2)nc1 ZINC000031539775 401871592 /nfs/dbraw/zinc/87/15/92/401871592.db2.gz YINPWPBJLGOMBE-UHFFFAOYSA-N 0 0 306.369 2.213 50 30 DEEARN N#Cc1ccc(NCc2ccccc2CN2CCOCC2)nc1 ZINC000028757518 401853329 /nfs/dbraw/zinc/85/33/29/401853329.db2.gz JTZFTJQVLVRBAH-UHFFFAOYSA-N 0 0 308.385 2.398 50 30 DEEARN C[C@H]1C[C@@H]1c1ccc(CN(CC(=O)NCCC#N)C2CC2)o1 ZINC000030152639 401861182 /nfs/dbraw/zinc/86/11/82/401861182.db2.gz ZIOMQKATQSWKIT-WFASDCNBSA-N 0 0 301.390 2.397 50 30 DEEARN C[C@@H]1S/C(=N\N=C\c2cccc(Br)c2)NC1=O ZINC000015162767 401816341 /nfs/dbraw/zinc/81/63/41/401816341.db2.gz SUWLHSPMWCUXEL-PQHBYJLHSA-N 0 0 312.192 2.391 50 30 DEEARN C#CCN(CCCc1ccccc1C)[C@H]1CCS(=O)(=O)C1 ZINC000084693692 401909322 /nfs/dbraw/zinc/90/93/22/401909322.db2.gz WKYNVBBTBQEWKE-KRWDZBQOSA-N 0 0 305.443 2.050 50 30 DEEARN Cc1ccc(CNC(=O)C(C)(C)C#N)c(O[C@H]2CCOC2)c1 ZINC000089623594 401954850 /nfs/dbraw/zinc/95/48/50/401954850.db2.gz CGBDMZCKWVNINA-AWEZNQCLSA-N 0 0 302.374 2.329 50 30 DEEARN C#CCN(Cc1ccc(Cl)cc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000136168606 401961613 /nfs/dbraw/zinc/96/16/13/401961613.db2.gz GZIWSWRGCGLRHG-OAHLLOKOSA-N 0 0 311.834 2.271 50 30 DEEARN Cc1cc(C(=O)N2CCN(C[C@@H](C#N)CCC#N)CC2)c(C)o1 ZINC000051450848 402034674 /nfs/dbraw/zinc/03/46/74/402034674.db2.gz FXQYUKKVVZPKKD-OAHLLOKOSA-N 0 0 314.389 2.098 50 30 DEEARN C=C(C)CN(C)C(=O)N[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 ZINC000095995155 402044775 /nfs/dbraw/zinc/04/47/75/402044775.db2.gz RCCKEJFSBNJYOV-HOCLYGCPSA-N 0 0 319.380 2.315 50 30 DEEARN CS(=O)(=O)NCCSc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095997478 402045396 /nfs/dbraw/zinc/04/53/96/402045396.db2.gz JFYUPIZKIZBSSX-UHFFFAOYSA-N 0 0 324.349 2.218 50 30 DEEARN N#Cc1cccnc1OC1CCN(C(=O)c2ccccn2)CC1 ZINC000096119287 402061068 /nfs/dbraw/zinc/06/10/68/402061068.db2.gz AFNGPDCHWNTXLG-UHFFFAOYSA-N 0 0 308.341 2.032 50 30 DEEARN C[C@H](CC#N)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000053610150 402057828 /nfs/dbraw/zinc/05/78/28/402057828.db2.gz QPSRAOOPUPAAEM-CYBMUJFWSA-N 0 0 305.809 2.329 50 30 DEEARN N#Cc1nccnc1N[C@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000096413734 402080316 /nfs/dbraw/zinc/08/03/16/402080316.db2.gz YPFGSCAWMJSFFH-JTQLQIEISA-N 0 0 313.748 2.219 50 30 DEEARN COCCN(CC#Cc1ccccc1)c1ncnc2oc(C)nc21 ZINC000055393704 402081296 /nfs/dbraw/zinc/08/12/96/402081296.db2.gz RVWSQUJBMUXLAR-UHFFFAOYSA-N 0 0 322.368 2.431 50 30 DEEARN CN1CCN(S(=O)(=O)CCCCC#N)c2ccc(F)cc21 ZINC000096428762 402084738 /nfs/dbraw/zinc/08/47/38/402084738.db2.gz XDUALONKUOGGJO-UHFFFAOYSA-N 0 0 311.382 2.106 50 30 DEEARN C[C@](C#N)(NC(=O)CNc1ccccc1-n1cccn1)C1CC1 ZINC000055851032 402086690 /nfs/dbraw/zinc/08/66/90/402086690.db2.gz XMGCGQXLLFLLGM-QGZVFWFLSA-N 0 0 309.373 2.093 50 30 DEEARN N#CC1(NC(=O)CNc2ccccc2-n2cccn2)CCCC1 ZINC000055851050 402086849 /nfs/dbraw/zinc/08/68/49/402086849.db2.gz IWUMZOQBZGZGAF-UHFFFAOYSA-N 0 0 309.373 2.237 50 30 DEEARN CCn1ccnc1SCCS(=O)(=O)c1ccc(C#N)cc1 ZINC000096450097 402089590 /nfs/dbraw/zinc/08/95/90/402089590.db2.gz XWOUFUSAADNGDI-UHFFFAOYSA-N 0 0 321.427 2.341 50 30 DEEARN Cc1ccccc1[C@@H]1C[C@H]1C(=O)NCC1CCN(CC#N)CC1 ZINC000096449619 402089680 /nfs/dbraw/zinc/08/96/80/402089680.db2.gz QXWFDBXOODDBPD-ZWKOTPCHSA-N 0 0 311.429 2.450 50 30 DEEARN N#Cc1ccnc(NC[C@]2(O)CCc3ccccc32)c1[N+](=O)[O-] ZINC000096483648 402093801 /nfs/dbraw/zinc/09/38/01/402093801.db2.gz ACFONHHJDGYORJ-MRXNPFEDSA-N 0 0 310.313 2.107 50 30 DEEARN C=CCCS(=O)(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1 ZINC000096485857 402094451 /nfs/dbraw/zinc/09/44/51/402094451.db2.gz IABFSROPZBFLHS-GFCCVEGCSA-N 0 0 307.774 2.008 50 30 DEEARN C=CCCCN(C)C(=O)c1c[nH]c(C)c(Br)c1=O ZINC000096500637 402097635 /nfs/dbraw/zinc/09/76/35/402097635.db2.gz JTRKRNJFNJTJKJ-UHFFFAOYSA-N 0 0 313.195 2.484 50 30 DEEARN CC(C)(C)C(=O)/C=C1/SCC(=O)N1CC(=O)NC1CCCC1 ZINC000096514077 402097992 /nfs/dbraw/zinc/09/79/92/402097992.db2.gz PYBQOBZQGFFQBD-OVCLIPMQSA-N 0 0 324.446 2.077 50 30 DEEARN Cc1nc(S(=O)(=O)CCCC#N)[nH]c1Cc1ccccc1 ZINC000097097893 402107035 /nfs/dbraw/zinc/10/70/35/402107035.db2.gz YGRXBUYZXIESGF-UHFFFAOYSA-N 0 0 303.387 2.386 50 30 DEEARN C[C@@H](C(=O)[N-]S(C)(=O)=O)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000097142065 402110821 /nfs/dbraw/zinc/11/08/21/402110821.db2.gz NWMNIQRQJXXAAF-ZDUSSCGKSA-N 0 0 324.446 2.246 50 30 DEEARN N#CC1(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)CCCC1 ZINC000097143857 402111405 /nfs/dbraw/zinc/11/14/05/402111405.db2.gz HSPZQNADZRLRLP-UHFFFAOYSA-N 0 0 309.373 2.214 50 30 DEEARN CCCC(=O)C(=CNc1ccc(C(=O)OC)o1)C(=O)OCC ZINC000100236846 402140589 /nfs/dbraw/zinc/14/05/89/402140589.db2.gz ZTKGCZWWMLWTSR-MDZDMXLPSA-N 0 0 309.318 2.294 50 30 DEEARN C[C@H](Oc1ccccc1)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000100912186 402142833 /nfs/dbraw/zinc/14/28/33/402142833.db2.gz ZWYOQNMHRGTUPL-HWQJWEFDSA-N 0 0 310.361 2.486 50 30 DEEARN C=CCNc1nc2nc(=O)n(-c3cccc(C)c3C)c(=O)c-2c[nH]1 ZINC000067263607 402155827 /nfs/dbraw/zinc/15/58/27/402155827.db2.gz LUZPZGYTAGQBLS-UHFFFAOYSA-N 0 0 323.356 2.096 50 30 DEEARN CNC(=O)C(C#N)=C(O)C=Cc1cccc(OC2CCCC2)c1 ZINC000102766724 402171941 /nfs/dbraw/zinc/17/19/41/402171941.db2.gz VIFBYMKQWZXEKH-ZNFPLGDCSA-N 0 0 312.369 2.476 50 30 DEEARN CC(C)(O)C#Cc1ccc(C(=O)Nc2cnc3n2CCCC3)o1 ZINC000067884857 402177631 /nfs/dbraw/zinc/17/76/31/402177631.db2.gz MGFGGFHGZSXNJG-UHFFFAOYSA-N 0 0 313.357 2.187 50 30 DEEARN C=C(Br)CNC(=O)c1cc(C)cc([N+](=O)[O-])c1N ZINC000069418941 402222318 /nfs/dbraw/zinc/22/23/18/402222318.db2.gz HRRDFGDACZAENV-UHFFFAOYSA-N 0 0 314.139 2.124 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)N(C)[C@H](CC)CSC)c1 ZINC000125593548 402240880 /nfs/dbraw/zinc/24/08/80/402240880.db2.gz NZTTZVJORNEMES-CQSZACIVSA-N 0 0 304.415 2.206 50 30 DEEARN CC(C)COC(=O)N1CCC(C(=O)N(C)[C@@H](C)CC#N)CC1 ZINC000069809325 402244650 /nfs/dbraw/zinc/24/46/50/402244650.db2.gz NNIYSBNMWODJJE-ZDUSSCGKSA-N 0 0 309.410 2.252 50 30 DEEARN N#Cc1ccc(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)c(F)c1 ZINC000069874532 402248949 /nfs/dbraw/zinc/24/89/49/402248949.db2.gz QTEGASXLJJAYMV-UHFFFAOYSA-N 0 0 313.288 2.464 50 30 DEEARN Cc1csc(N2CCCN(C[C@H](C#N)CCC#N)CC2)n1 ZINC000071825130 402283374 /nfs/dbraw/zinc/28/33/74/402283374.db2.gz HRZLWPTYVWNUND-AWEZNQCLSA-N 0 0 303.435 2.407 50 30 DEEARN CCCCN(Cc1cc(C#N)cs1)[C@@H]1CCS(=O)(=O)C1 ZINC000160788876 402360644 /nfs/dbraw/zinc/36/06/44/402360644.db2.gz DTDIDMDCFAEMJY-CYBMUJFWSA-N 0 0 312.460 2.409 50 30 DEEARN N#Cc1c(F)cccc1N1CCC([C@@H](O)c2ncc[nH]2)CC1 ZINC000253419696 402665171 /nfs/dbraw/zinc/66/51/71/402665171.db2.gz BEMIDRCMJKOVAD-OAHLLOKOSA-N 0 0 300.337 2.370 50 30 DEEARN COCCNC(=S)NN=Cc1c(Cl)cccc1Cl ZINC000254743159 402671257 /nfs/dbraw/zinc/67/12/57/402671257.db2.gz PMTAOUQUZSRETE-UHFFFAOYSA-N 0 0 306.218 2.438 50 30 DEEARN N#CCNC(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-] ZINC000194498838 225182864 /nfs/dbraw/zinc/18/28/64/225182864.db2.gz SRUCZUQWUAGRTG-UHFFFAOYSA-N 0 0 311.297 2.427 50 30 DEEARN Cc1cc(C)cc([C@@H](O)CNC(=O)NCC2(CC#N)CC2)c1 ZINC000225760719 225208405 /nfs/dbraw/zinc/20/84/05/225208405.db2.gz VNDXKHGPEAOBHQ-HNNXBMFYSA-N 0 0 301.390 2.330 50 30 DEEARN Cc1ccc(N2CCC[C@H](NC(=O)N3CCC=C(C)C3)C2)nn1 ZINC000328587915 225769779 /nfs/dbraw/zinc/76/97/79/225769779.db2.gz JURBBRUKJQBLKL-HNNXBMFYSA-N 0 0 315.421 2.320 50 30 DEEARN COCC(=O)N[C@H]1CCO[C@@H]1c1nccn1-c1ccccc1 ZINC000328591106 225771607 /nfs/dbraw/zinc/77/16/07/225771607.db2.gz FQMRCADHEBLXMA-ZFWWWQNUSA-N 0 0 301.346 2.305 50 30 DEEARN C[C@H]1CN(C(=O)NCCc2cccc(C#N)c2)C[C@H](C2CC2)O1 ZINC000374275984 227129267 /nfs/dbraw/zinc/12/92/67/227129267.db2.gz ZNVRZRGFMCYFBE-SUMWQHHRSA-N 0 0 313.401 2.310 50 30 DEEARN C=C(Br)CNC(=O)[C@H](C)Oc1ccccc1C#N ZINC000049298795 424836835 /nfs/dbraw/zinc/83/68/35/424836835.db2.gz HXMVOZIAMLRHDU-JTQLQIEISA-N 0 0 309.163 2.350 50 30 DEEARN CC[C@H](OC1CCCC1)C(=O)Nc1n[nH]c(C2CC2)c1C#N ZINC000580670573 424968904 /nfs/dbraw/zinc/96/89/04/424968904.db2.gz YJILVVADCYOMGN-ZDUSSCGKSA-N 0 0 302.378 2.835 50 30 DEEARN CN1c2ccccc2C(=O)N(Cc2ccccc2C#N)CC1=O ZINC000095506323 277217137 /nfs/dbraw/zinc/21/71/37/277217137.db2.gz VIHNLMDXKVZQRM-UHFFFAOYSA-N 0 0 305.337 2.177 50 30 DEEARN COc1ccnc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N ZINC000001386101 278067916 /nfs/dbraw/zinc/06/79/16/278067916.db2.gz SNCCAUYWQJDOLE-UHFFFAOYSA-N 0 0 308.746 2.448 50 30 DEEARN CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1 ZINC000035287451 278398398 /nfs/dbraw/zinc/39/83/98/278398398.db2.gz KSXCMLBJAMFZEZ-LLVKDONJSA-N 0 0 311.382 2.366 50 30 DEEARN N#CC1(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)CC1 ZINC000089800355 279478543 /nfs/dbraw/zinc/47/85/43/279478543.db2.gz ZELVRWCCDCOASE-UHFFFAOYSA-N 0 0 310.357 2.231 50 30 DEEARN C[S@](=O)c1nncn1-c1cc(C#N)c2cc(Cl)ccc2n1 ZINC000092653948 280180703 /nfs/dbraw/zinc/18/07/03/280180703.db2.gz MNCDZVHHOIFJRT-OAQYLSRUSA-N 0 0 317.761 2.078 50 30 DEEARN Cc1cc(=O)[nH]c(NN=Cc2ccc(Br)cc2)n1 ZINC000008742071 280301137 /nfs/dbraw/zinc/30/11/37/280301137.db2.gz JIQZFZJPOQASTQ-VGOFMYFVSA-N 0 0 307.151 2.287 50 30 DEEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@H]2c2cccc(O)c2)C1 ZINC000012349021 280892303 /nfs/dbraw/zinc/89/23/03/280892303.db2.gz UTGLZCSOKFFZOI-AWEZNQCLSA-N 0 0 311.345 2.037 50 30 DEEARN N#Cc1ncccc1S(=O)(=O)N1CCS[C@H]2CCCC[C@H]21 ZINC000253428836 303218093 /nfs/dbraw/zinc/21/80/93/303218093.db2.gz BJJPWHMYNLKVAV-OLZOCXBDSA-N 0 0 323.443 2.002 50 30 DEEARN Cc1c[nH]c([C@@H](C)NC(=O)c2cccc(C#CC(C)(C)O)c2)n1 ZINC000534666186 334318812 /nfs/dbraw/zinc/31/88/12/334318812.db2.gz WTSLXPRUKWQYKW-CYBMUJFWSA-N 0 0 311.385 2.332 50 30 DEEARN CN(C[C@H]1OCCc2ccccc21)C(=O)c1cc(C#N)cn1C ZINC000081079922 337375409 /nfs/dbraw/zinc/37/54/09/337375409.db2.gz BSVWTVFOTFWQDS-QGZVFWFLSA-N 0 0 309.369 2.283 50 30 DEEARN Cc1ccccc1C(=O)NCC(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 ZINC000154963693 337383365 /nfs/dbraw/zinc/38/33/65/337383365.db2.gz LCNQOFLASPTSIS-ACJLOTCBSA-N 0 0 313.401 2.314 50 30 DEEARN C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1 ZINC000006457932 518781542 /nfs/dbraw/zinc/78/15/42/518781542.db2.gz AUKNXCJQHWCWIP-UHFFFAOYSA-N 0 0 320.389 2.144 50 30 DEEARN COC(=O)c1occc1CN1CCC[C@@]2(CCCCO2)[C@@H]1C#N ZINC000240786050 534380802 /nfs/dbraw/zinc/38/08/02/534380802.db2.gz HZVVDEOCMUJFDU-YOEHRIQHSA-N 0 0 318.373 2.493 50 30 DEEARN CC(C)(C)OC(=O)NCCCNC(=O)C1(C#N)CCCCC1 ZINC000069897602 518830884 /nfs/dbraw/zinc/83/08/84/518830884.db2.gz VWTPIBODYGVLDI-UHFFFAOYSA-N 0 0 309.410 2.491 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1c[nH]c2ccccc21 ZINC000007735908 519807639 /nfs/dbraw/zinc/80/76/39/519807639.db2.gz QUVNIRGERHMILC-QGZVFWFLSA-N 0 0 313.357 2.379 50 30 DEEARN CN(CCC#N)C(=O)COC(=O)/C=C\c1ccccc1Cl ZINC000033516339 522668825 /nfs/dbraw/zinc/66/88/25/522668825.db2.gz KQRIAVKQTGDVCW-FPLPWBNLSA-N 0 0 306.749 2.268 50 30 DEEARN COCCCn1c(=O)[nH]nc1S[C@H](C#N)C1CCCCC1 ZINC000071908667 523495625 /nfs/dbraw/zinc/49/56/25/523495625.db2.gz ZXHPIRZILOAXCJ-GFCCVEGCSA-N 0 0 310.423 2.172 50 30 DEEARN CC[C@H](C#N)NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1 ZINC000058223714 523750829 /nfs/dbraw/zinc/75/08/29/523750829.db2.gz FAKKZPGPHOTTFI-VXGBXAGGSA-N 0 0 305.403 2.019 50 30 DEEARN COc1ccc(C(=O)ONC(=N)c2cccc(C)c2)cc1OC ZINC000008576354 523769665 /nfs/dbraw/zinc/76/96/65/523769665.db2.gz BNELVQHKBPUXEC-UHFFFAOYSA-N 0 0 314.341 2.490 50 30 DEEARN Cc1ccc(CC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004985660 524277290 /nfs/dbraw/zinc/27/72/90/524277290.db2.gz 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/nfs/dbraw/zinc/23/77/97/633237797.db2.gz RPOIIZZWDOPMGP-UHFFFAOYSA-N 0 0 316.405 2.055 50 30 DEEARN Cc1ccc(C)c(S(=O)(=O)NN=Cc2ccccc2O)c1 ZINC000263628002 640459330 /nfs/dbraw/zinc/45/93/30/640459330.db2.gz ISFURWGBVPKAKX-UHFFFAOYSA-N 0 0 304.371 2.321 50 30 DEEARN N#C[C@H](NC(=O)/C=C/c1ccnc2ccccc12)[C@H]1CCOC1 ZINC000095398300 684052765 /nfs/dbraw/zinc/05/27/65/684052765.db2.gz JGCRHPMRQWEKLO-WVBURXTLSA-N 0 0 307.353 2.293 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC(Cn3cccn3)CC2)N=N1 ZINC000952881620 792796063 /nfs/dbraw/zinc/79/60/63/792796063.db2.gz OZVBAFFBANGMQK-UHFFFAOYSA-N 0 0 313.405 2.477 50 30 DEEARN C=CCNC(=O)N[C@H](C)c1ccc2c(c1)O[C@@H](CC)C(=O)N2 ZINC000078953547 185134972 /nfs/dbraw/zinc/13/49/72/185134972.db2.gz GPAPHNZPHPRPRH-MFKMUULPSA-N 0 0 303.362 2.342 50 30 DEEARN COCCOCC(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl ZINC000079049664 185149346 /nfs/dbraw/zinc/14/93/46/185149346.db2.gz AABZTSAQWRTGEZ-NSHDSACASA-N 0 0 317.172 2.337 50 30 DEEARN COc1ccc(C(C)=O)cc1CC(=O)NC1(C#N)CCCC1 ZINC000096995264 185395703 /nfs/dbraw/zinc/39/57/03/185395703.db2.gz QJWXXTYBRCEZKM-UHFFFAOYSA-N 0 0 300.358 2.393 50 30 DEEARN Cc1nn(-c2ccccc2)c(C)c1CC(=O)n1ncc(C#N)c1N ZINC000095449140 185368298 /nfs/dbraw/zinc/36/82/98/185368298.db2.gz UFXRECVBIOBGGM-UHFFFAOYSA-N 0 0 320.356 2.022 50 30 DEEARN CCN(CCC#N)C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000084774710 539399153 /nfs/dbraw/zinc/39/91/53/539399153.db2.gz SENMNUAGWUOGQY-LBPRGKRZSA-N 0 0 319.792 2.455 50 30 DEEARN N#Cc1cccc(Cn2ccn3nc4c(c3c2=O)CCCC4)c1 ZINC000169760057 539613483 /nfs/dbraw/zinc/61/34/83/539613483.db2.gz WSLNNJJDTKNFRF-UHFFFAOYSA-N 0 0 304.353 2.295 50 30 DEEARN CC[C@H](C#N)NC(=O)CCc1ccc(OC)c(OC)c1OC ZINC000071186216 190938944 /nfs/dbraw/zinc/93/89/44/190938944.db2.gz NEAYMDFINVCUIV-GFCCVEGCSA-N 0 0 306.362 2.063 50 30 DEEARN COc1nccc(N[C@@H]2CC(=O)N(CC(C)(C)C)C2)c1C#N ZINC000072133303 191044570 /nfs/dbraw/zinc/04/45/70/191044570.db2.gz DYPZWNBFUPHRIJ-LLVKDONJSA-N 0 0 302.378 2.021 50 30 DEEARN N#Cc1ccc(NCCc2cccc(C(N)=O)c2)c([N+](=O)[O-])c1 ZINC000253393051 186303517 /nfs/dbraw/zinc/30/35/17/186303517.db2.gz OUVVAOYQFRMIFW-UHFFFAOYSA-N 0 0 310.313 2.220 50 30 DEEARN N#Cc1ccc(N2CCN(CCC(=O)c3ccccc3)CC2)nc1 ZINC000182073709 199383604 /nfs/dbraw/zinc/38/36/04/199383604.db2.gz ZWPDHSOBLXPWPT-UHFFFAOYSA-N 0 0 320.396 2.348 50 30 DEEARN CNC(=O)c1ccccc1NC=C1C(=O)c2ccccc2C1=O ZINC000002561953 180935895 /nfs/dbraw/zinc/93/58/95/180935895.db2.gz PFEMBUFEZNKXHW-UHFFFAOYSA-N 0 0 306.321 2.421 50 30 DEEARN N=C(NOC(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004685102 353992617 /nfs/dbraw/zinc/99/26/17/353992617.db2.gz GYLWRGQDHSEZGW-UHFFFAOYSA-N 0 0 303.249 2.211 50 30 DEEARN CCOC(=NC(=O)c1cccc(OC)c1)NCc1cccnc1 ZINC000004367714 353992648 /nfs/dbraw/zinc/99/26/48/353992648.db2.gz BZJGKFUBCJUWOH-UHFFFAOYSA-N 0 0 313.357 2.413 50 30 DEEARN O=[N+]([O-])c1ccc(/C(=N/c2nccs2)N2CCOCC2)cc1 ZINC000005569164 353994598 /nfs/dbraw/zinc/99/45/98/353994598.db2.gz OYYCUYGJARABKI-SSZFMOIBSA-N 0 0 318.358 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311.389 2.465 50 30 DEEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCO[C@@H](c2ccccc2)C1 ZINC000253424868 283113917 /nfs/dbraw/zinc/11/39/17/283113917.db2.gz NYRGGTNFMKTXBQ-OAHLLOKOSA-N 0 0 310.313 2.439 50 30 DEEARN C#CCOc1ccccc1OC(=O)c1c(C)nn2cccnc12 ZINC000078657891 191906053 /nfs/dbraw/zinc/90/60/53/191906053.db2.gz BJIPTBWVISIHDK-UHFFFAOYSA-N 0 0 307.309 2.269 50 30 DEEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000005382172 181237258 /nfs/dbraw/zinc/23/72/58/181237258.db2.gz YYIIXSRJXIYJBT-RVDMUPIBSA-N 0 0 319.342 2.297 50 30 DEEARN CCc1cc(=O)n(Cc2ccc(C#N)cc2Br)cn1 ZINC000195552759 356256175 /nfs/dbraw/zinc/25/61/75/356256175.db2.gz RPMRKWGENURWRB-UHFFFAOYSA-N 0 0 318.174 2.488 50 30 DEEARN C=CC[C@H](CC)NC(=O)NCCC(=O)Nc1ccc(C)cn1 ZINC000252497807 356334624 /nfs/dbraw/zinc/33/46/24/356334624.db2.gz QQZAIHPXTBUACR-ZDUSSCGKSA-N 0 0 304.394 2.373 50 30 DEEARN C=CCn1nnnc1SC[C@@H](O)c1ccc(F)cc1Cl ZINC000184968870 199789040 /nfs/dbraw/zinc/78/90/40/199789040.db2.gz 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/nfs/dbraw/zinc/44/77/71/181447771.db2.gz PJOPLRYMXSWEDI-VIFPVBQESA-N 0 0 301.375 2.115 50 30 DEEARN Cc1ccc(Br)c(S(=O)(=O)NC(C)(C)C#N)c1 ZINC000095995632 193484263 /nfs/dbraw/zinc/48/42/63/193484263.db2.gz AXZYRTINSCWELV-UHFFFAOYSA-N 0 0 317.208 2.338 50 30 DEEARN C#CCOc1ccc(NC(=O)N(C)Cc2noc(C)n2)cc1 ZINC000096004854 193486605 /nfs/dbraw/zinc/48/66/05/193486605.db2.gz XOHAHTHDHQAIDU-UHFFFAOYSA-N 0 0 300.318 2.054 50 30 DEEARN CSC[C@@H](C)N(C)S(=O)(=O)c1cccc(F)c1C#N ZINC000096428097 193637075 /nfs/dbraw/zinc/63/70/75/193637075.db2.gz HEULBNQIBGBMGG-SECBINFHSA-N 0 0 302.396 2.069 50 30 DEEARN CCc1cc(N(C)CC(=O)NC)n2c3ccccc3nc2c1C#N ZINC000008376242 181552246 /nfs/dbraw/zinc/55/22/46/181552246.db2.gz ZFRJZHAVZPYAFG-UHFFFAOYSA-N 0 0 321.384 2.104 50 30 DEEARN CCc1nn(-c2cc(Nc3ccccc3)ncn2)c(N)c1C#N ZINC000008715291 181577639 /nfs/dbraw/zinc/57/76/39/181577639.db2.gz ZMERUFZRAGFDGF-UHFFFAOYSA-N 0 0 305.345 2.422 50 30 DEEARN Cc1ccc(OCC(=O)Nc2cccc(C#N)c2)c([N+](=O)[O-])n1 ZINC000012635797 181784942 /nfs/dbraw/zinc/78/49/42/181784942.db2.gz FCUOSBUUCYTFAB-UHFFFAOYSA-N 0 0 312.285 2.187 50 30 DEEARN C#CCN1C(=O)S/C(=C\c2cc(OC)ccc2OC)C1=O ZINC000015012733 181982752 /nfs/dbraw/zinc/98/27/52/181982752.db2.gz RQCBRSAEZDWJMY-LCYFTJDESA-N 0 0 303.339 2.373 50 30 DEEARN CN1c2ccccc2/C(=N/NC(=S)Nc2ccccc2)C1=O ZINC000017201414 182079992 /nfs/dbraw/zinc/07/99/92/182079992.db2.gz LJROMFVCMPFPBP-JXAWBTAJSA-N 0 0 310.382 2.354 50 30 DEEARN C=CCN1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000020160944 182194109 /nfs/dbraw/zinc/19/41/09/182194109.db2.gz ISRYXZYLKOJVSP-UHFFFAOYSA-N 0 0 320.261 2.326 50 30 DEEARN COCc1c(C#N)c(NCc2cccnc2)nc(C)c1[N+](=O)[O-] ZINC000020791006 182247362 /nfs/dbraw/zinc/24/73/62/182247362.db2.gz WPSUKEHFDPWRSH-UHFFFAOYSA-N 0 0 313.317 2.323 50 30 DEEARN Cc1c(C(=O)OCCCC#N)sc2nc3n(c(=O)c12)CCC3 ZINC000021900777 182297696 /nfs/dbraw/zinc/29/76/96/182297696.db2.gz WTYUKHAPWHREBR-UHFFFAOYSA-N 0 0 317.370 2.173 50 30 DEEARN Cc1c([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C 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N#CCc1ccc(OCC(=O)N2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000053310031 183898337 /nfs/dbraw/zinc/89/83/37/183898337.db2.gz KAHPWSHLQAVQQD-IRXDYDNUSA-N 0 0 314.385 2.301 50 30 DEEARN C=C(C)COc1ccc(C(=O)N(CCC(N)=O)C(C)C)cc1 ZINC000055283306 183977275 /nfs/dbraw/zinc/97/72/75/183977275.db2.gz AGBIHQFANTZKDW-UHFFFAOYSA-N 0 0 304.390 2.368 50 30 DEEARN C=C(C)COc1ccccc1C(=O)N1C[C@H](O)[C@@H](OC(C)C)C1 ZINC000055392772 183984251 /nfs/dbraw/zinc/98/42/51/183984251.db2.gz UUQJCCNCKYLOPF-RDJZCZTQSA-N 0 0 319.401 2.252 50 30 DEEARN CCO[C@H](CC)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000057214434 184029543 /nfs/dbraw/zinc/02/95/43/184029543.db2.gz RDQMRLYSVXTQOM-CQSZACIVSA-N 0 0 313.361 2.080 50 30 DEEARN C=CCN(C(=O)c1ccnc(-n2cncn2)c1)c1ccccc1 ZINC000058218818 184089929 /nfs/dbraw/zinc/08/99/29/184089929.db2.gz OQPVXFFKHDZMQP-UHFFFAOYSA-N 0 0 305.341 2.495 50 30 DEEARN C#CCN1CCCC[C@@H]1C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000058420779 184116027 /nfs/dbraw/zinc/11/60/27/184116027.db2.gz QARWZUQLROXTMP-CQSZACIVSA-N 0 0 300.406 2.200 50 30 DEEARN N#Cc1ccc(S(=O)(=O)NCCc2cccnc2)cc1Cl ZINC000058560976 184122182 /nfs/dbraw/zinc/12/21/82/184122182.db2.gz AWYMIORRPWNHJD-UHFFFAOYSA-N 0 0 321.789 2.128 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000060354054 184146379 /nfs/dbraw/zinc/14/63/79/184146379.db2.gz AHUVSODMRGXVOR-OLZOCXBDSA-N 0 0 319.430 2.361 50 30 DEEARN COc1cn(-c2ccccc2)nc1C(=O)N(C)C1(C#N)CCC1 ZINC000065495329 184355165 /nfs/dbraw/zinc/35/51/65/184355165.db2.gz PQLTZCCFUOTWHN-UHFFFAOYSA-N 0 0 310.357 2.399 50 30 DEEARN O=c1[nH]c2ccc(/N=C/c3ccc(N4CCOCC4)cc3)cc2[nH]1 ZINC000101279982 224547349 /nfs/dbraw/zinc/54/73/49/224547349.db2.gz YCVGBDGKXYZIGU-XDHOZWIPSA-N 0 0 322.368 2.443 50 30 DEEARN N#CCCN(C(=O)COC(=O)c1ccncc1)c1ccccc1 ZINC000003234294 401722883 /nfs/dbraw/zinc/72/28/83/401722883.db2.gz FMQBHHKZJSCDAC-UHFFFAOYSA-N 0 0 309.325 2.185 50 30 DEEARN N#Cc1ccccc1NC(=O)COC(=O)Cc1ccsc1 ZINC000003275359 401723644 /nfs/dbraw/zinc/72/36/44/401723644.db2.gz 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AJRYMBPWCXJZFJ-UHFFFAOYSA-N 0 0 314.208 2.308 50 30 DEEARN COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1 ZINC000000549737 401701144 /nfs/dbraw/zinc/70/11/44/401701144.db2.gz JPPYQTXGMRVKRP-VCHYOVAHSA-N 0 0 315.398 2.441 50 30 DEEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccncc2)C1=O ZINC000000608413 401701638 /nfs/dbraw/zinc/70/16/38/401701638.db2.gz JZFHCCZVODVTKR-SFHVURJKSA-N 0 0 308.337 2.075 50 30 DEEARN CNc1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000002659188 401716580 /nfs/dbraw/zinc/71/65/80/401716580.db2.gz BORZYXBDDNUUJH-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN COC(=O)C=C(NNc1cc(Cl)cc(Cl)c1)C(=O)OC ZINC000013468880 401800187 /nfs/dbraw/zinc/80/01/87/401800187.db2.gz ARJUOJLEABRMJK-MHWRWJLKSA-N 0 0 319.144 2.497 50 30 DEEARN Cc1csc(C2=C(N)N(Cc3ccc(F)cc3)CC2=O)n1 ZINC000013724868 401804009 /nfs/dbraw/zinc/80/40/09/401804009.db2.gz DPHAQXQKGCXHKC-UHFFFAOYSA-N 0 0 303.362 2.303 50 30 DEEARN CNC(=NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1 ZINC000008553366 401754109 /nfs/dbraw/zinc/75/41/09/401754109.db2.gz LTXOJIUVEFQMDC-UHFFFAOYSA-N 0 0 310.325 2.320 50 30 DEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccco1 ZINC000010326920 401769758 /nfs/dbraw/zinc/76/97/58/401769758.db2.gz CUNJLVXUHFGSEE-UHFFFAOYSA-N 0 0 303.705 2.060 50 30 DEEARN CCN1c2ccccc2N(C(C)=O)[C@H]2C(C(C)=O)=C(C)O[C@H]21 ZINC000015320704 401817209 /nfs/dbraw/zinc/81/72/09/401817209.db2.gz GBFDPDOVXFLHMY-DLBZAZTESA-N 0 0 300.358 2.467 50 30 DEEARN CC(=O)Nc1nc(C(=O)N[C@@H](C)c2ccc(C#N)cc2)cs1 ZINC000031432627 401871188 /nfs/dbraw/zinc/87/11/88/401871188.db2.gz JNUODBWKYJROCD-VIFPVBQESA-N 0 0 314.370 2.464 50 30 DEEARN Cc1ccc(F)cc1NC(=O)C(=O)N(CCC#N)CC1CC1 ZINC000132700434 401871811 /nfs/dbraw/zinc/87/18/11/401871811.db2.gz SDBNIKNFVOEGER-UHFFFAOYSA-N 0 0 303.337 2.225 50 30 DEEARN Cc1nnc(N(C)C[C@H]2COc3ccccc3O2)c(C#N)c1C ZINC000029525286 401857122 /nfs/dbraw/zinc/85/71/22/401857122.db2.gz ZPKQOSPZBMTBAD-ZDUSSCGKSA-N 0 0 310.357 2.241 50 30 DEEARN COc1ccc(C(=O)C2CCN(c3nccnc3C#N)CC2)cc1 ZINC000078732844 401864252 /nfs/dbraw/zinc/86/42/52/401864252.db2.gz JOLNVWLGJPFQCG-UHFFFAOYSA-N 0 0 322.368 2.456 50 30 DEEARN C[N@H+](CCCOc1ccc(C#N)cc1)C1CCS(=O)CC1 ZINC000079462936 401873315 /nfs/dbraw/zinc/87/33/15/401873315.db2.gz HWRMKWJACRLDIS-UHFFFAOYSA-N 0 0 306.431 2.170 50 30 DEEARN Cc1cccc(-c2nc(Cn3nc(C)c(C)c(C#N)c3=O)no2)c1 ZINC000032328955 401878020 /nfs/dbraw/zinc/87/80/20/401878020.db2.gz WJWFUVKKSNVIPP-UHFFFAOYSA-N 0 0 321.340 2.139 50 30 DEEARN CCn1c(Nc2ccc(C#N)cc2)nc2c(C)nn(C)c2c1=O ZINC000032651703 401881070 /nfs/dbraw/zinc/88/10/70/401881070.db2.gz VENVCNYAGIVHAJ-UHFFFAOYSA-N 0 0 308.345 2.074 50 30 DEEARN N#Cc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1 ZINC000032779427 401883025 /nfs/dbraw/zinc/88/30/25/401883025.db2.gz GCIMOSQMVXXQTG-UHFFFAOYSA-N 0 0 321.384 2.303 50 30 DEEARN COc1ccc(CNC(=O)NCC#Cc2ccccc2)cc1O ZINC000045431403 401957938 /nfs/dbraw/zinc/95/79/38/401957938.db2.gz UTASWRHLOJFCDO-UHFFFAOYSA-N 0 0 310.353 2.252 50 30 DEEARN CC[C@@H](C#N)S(=O)(=O)NC(C)(C)Cc1cccc(OC)c1 ZINC000089941826 401976221 /nfs/dbraw/zinc/97/62/21/401976221.db2.gz NEVVRSBULYNSAR-AWEZNQCLSA-N 0 0 310.419 2.238 50 30 DEEARN N#CC1(C(=O)N2CCN(c3nccs3)CC2)CCCCC1 ZINC000044386747 401942287 /nfs/dbraw/zinc/94/22/87/401942287.db2.gz XWUVPVMOOVOBBR-UHFFFAOYSA-N 0 0 304.419 2.266 50 30 DEEARN CCOC(=O)CN(C)CC(=O)Nc1nc2ccccc2s1 ZINC000050067026 402024975 /nfs/dbraw/zinc/02/49/75/402024975.db2.gz PIALILNJZFJCAS-UHFFFAOYSA-N 0 0 307.375 2.379 50 30 DEEARN N#CCc1ccc(OCC(=O)N2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000053310036 402054322 /nfs/dbraw/zinc/05/43/22/402054322.db2.gz KAHPWSHLQAVQQD-SJORKVTESA-N 0 0 314.385 2.301 50 30 DEEARN C#CCNC(=O)[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 ZINC000055127509 402076608 /nfs/dbraw/zinc/07/66/08/402076608.db2.gz ZLRKTMYOTKMVLB-VIFPVBQESA-N 0 0 311.168 2.096 50 30 DEEARN N#CC1(NC(=O)CCCOc2cccc(F)c2)CCOCC1 ZINC000096406428 402078649 /nfs/dbraw/zinc/07/86/49/402078649.db2.gz WNGDAOAFNQDXBM-UHFFFAOYSA-N 0 0 306.337 2.174 50 30 DEEARN CCOC(=O)N1CCN(c2cc(C#N)c3ccccc3n2)CC1 ZINC000096412836 402080639 /nfs/dbraw/zinc/08/06/39/402080639.db2.gz VBTFYPZXYGNPJG-UHFFFAOYSA-N 0 0 310.357 2.385 50 30 DEEARN CC(C)CNC(=O)N1CCC[C@H](CC(=O)N(C)[C@H](C)CC#N)C1 ZINC000096420778 402082861 /nfs/dbraw/zinc/08/28/61/402082861.db2.gz MKCOFFITXLADGY-HUUCEWRRSA-N 0 0 322.453 2.215 50 30 DEEARN C=C(C)COc1ccccc1C(=O)NCc1cc(COC)n[nH]1 ZINC000055575625 402084232 /nfs/dbraw/zinc/08/42/32/402084232.db2.gz LCHGKKQYIVXDIX-UHFFFAOYSA-N 0 0 315.373 2.441 50 30 DEEARN CC[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)CCS1 ZINC000096448418 402089321 /nfs/dbraw/zinc/08/93/21/402089321.db2.gz YWIXYMBKQPLESB-AWEZNQCLSA-N 0 0 324.471 2.159 50 30 DEEARN C[C@H](C#N)Sc1nc(CN2CCOCC2)nc2ccccc21 ZINC000058369442 402100830 /nfs/dbraw/zinc/10/08/30/402100830.db2.gz YEHZMSZOLRMHJN-GFCCVEGCSA-N 0 0 314.414 2.466 50 30 DEEARN N#CCN(CC#N)C(=O)Cc1nc(-c2ccc(F)cc2)cs1 ZINC000097097227 402107264 /nfs/dbraw/zinc/10/72/64/402107264.db2.gz SFKINLWTOBIBHW-UHFFFAOYSA-N 0 0 314.345 2.367 50 30 DEEARN N#Cc1ccc(NC(=O)N[C@@H]2CN(c3ccccc3)C2=O)cc1 ZINC000097109093 402108408 /nfs/dbraw/zinc/10/84/08/402108408.db2.gz QVTJSJZFNHCROY-OAHLLOKOSA-N 0 0 306.325 2.095 50 30 DEEARN C[C@H](c1ccsc1)N1CCN(C(=O)c2c[nH]c(C#N)c2)CC1 ZINC000097142221 402111000 /nfs/dbraw/zinc/11/10/00/402111000.db2.gz RSKZFJOZKSCDBC-GFCCVEGCSA-N 0 0 314.414 2.467 50 30 DEEARN COc1cccc(Cl)c1CC(=O)N[C@]1(C#N)CCSC1 ZINC000097142325 402111019 /nfs/dbraw/zinc/11/10/19/402111019.db2.gz LDQTZEGRHVBVPK-AWEZNQCLSA-N 0 0 310.806 2.407 50 30 DEEARN CC(C)C(=O)N[C@@H]1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097144729 402111423 /nfs/dbraw/zinc/11/14/23/402111423.db2.gz VNNYODXGYCKORP-CYBMUJFWSA-N 0 0 316.361 2.207 50 30 DEEARN CC(=O)[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)Nc2ccccc21 ZINC000100066630 402139169 /nfs/dbraw/zinc/13/91/69/402139169.db2.gz ZAMRFCVSTLPQHV-CRAIPNDOSA-N 0 0 309.321 2.397 50 30 DEEARN OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100044422 402139361 /nfs/dbraw/zinc/13/93/61/402139361.db2.gz KXQOFJJFAGOINP-UHFFFAOYSA-N 0 0 316.066 2.401 50 30 DEEARN CCc1ccc(CN2CCN(c3ncccc3C#N)CC2)nc1 ZINC000065393615 402123775 /nfs/dbraw/zinc/12/37/75/402123775.db2.gz QTNXABDDQALMSM-UHFFFAOYSA-N 0 0 307.401 2.233 50 30 DEEARN Cc1cccn2c1nc1c(cc(C#N)c(=N)n1C1CCCC1)c2=O ZINC000100662469 402142219 /nfs/dbraw/zinc/14/22/19/402142219.db2.gz QURYEZPKKXTDBY-UHFFFAOYSA-N 0 0 319.368 2.424 50 30 DEEARN CC/N=C1/SC(CC(=O)NC2CCCCC2)C(=O)N1CC ZINC000100878957 402143036 /nfs/dbraw/zinc/14/30/36/402143036.db2.gz QLJULGLASUDEHU-VVLLMFOMSA-N 0 0 311.451 2.165 50 30 DEEARN CCc1[nH]nc2c1[C@H](c1ccc(C#CCCO)cc1)CC(=O)N2 ZINC000067559090 402162721 /nfs/dbraw/zinc/16/27/21/402162721.db2.gz YQTLVXAZKHRGTJ-AWEZNQCLSA-N 0 0 309.369 2.180 50 30 DEEARN COc1ccc(NC(=O)[C@H](C#N)C(=O)[C@@H](C)SC)cc1OC ZINC000102766107 402171560 /nfs/dbraw/zinc/17/15/60/402171560.db2.gz KPMRZTIVYVWSMV-MWLCHTKSSA-N 0 0 322.386 2.103 50 30 DEEARN Cc1noc([C@H](C)N2CCN(Cc3cccc(C#N)c3)CC2)n1 ZINC000069370343 402220583 /nfs/dbraw/zinc/22/05/83/402220583.db2.gz CJNXBJJVKOJNBP-ZDUSSCGKSA-N 0 0 311.389 2.129 50 30 DEEARN C#CC[C@@H](OC(=O)[C@H]1CCCN(C(=O)OC)C1)c1ccccn1 ZINC000069440881 402224203 /nfs/dbraw/zinc/22/42/03/402224203.db2.gz QJFFNFJDHQKRSD-DZGCQCFKSA-N 0 0 316.357 2.168 50 30 DEEARN Cc1cnn([C@@H]2CCCN(C(=O)Cc3ccc(C#N)cc3)C2)c1 ZINC000069585686 402233063 /nfs/dbraw/zinc/23/30/63/402233063.db2.gz SQKFWODXPXKBOG-QGZVFWFLSA-N 0 0 308.385 2.469 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000069706535 402240228 /nfs/dbraw/zinc/24/02/28/402240228.db2.gz CMXWGMBSIJYAPM-IJLUTSLNSA-N 0 0 321.174 2.007 50 30 DEEARN C[C@@H](c1nc(C2CC2)no1)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000071821763 402282661 /nfs/dbraw/zinc/28/26/61/402282661.db2.gz VGVNLYZTURUDDK-LBPRGKRZSA-N 0 0 324.388 2.097 50 30 DEEARN Cc1cccc(OC[C@@H](O)CNc2nnc(C)c(C)c2C#N)c1 ZINC000071824456 402283431 /nfs/dbraw/zinc/28/34/31/402283431.db2.gz YJVUYZOJSOZGAH-AWEZNQCLSA-N 0 0 312.373 2.125 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000071825488 402283433 /nfs/dbraw/zinc/28/34/33/402283433.db2.gz FZUPAIRFKLTQMK-JQFCIGGWSA-N 0 0 314.385 2.496 50 30 DEEARN CN(CC(=O)N1CC[C@@H](c2ccccc2)C1)c1ccc(C#N)cn1 ZINC000071844402 402287678 /nfs/dbraw/zinc/28/76/78/402287678.db2.gz YUJCMQHXDUODAL-QGZVFWFLSA-N 0 0 320.396 2.406 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 ZINC000247922287 402577990 /nfs/dbraw/zinc/57/79/90/402577990.db2.gz CMXWGMBSIJYAPM-SDDRHHMPSA-N 0 0 321.174 2.007 50 30 DEEARN COc1ccc(C=NNC2=NC(=O)[C@H](C(C)C)S2)cc1OC ZINC000252599945 402659124 /nfs/dbraw/zinc/65/91/24/402659124.db2.gz DNHYWLKRCKJISG-ZDUSSCGKSA-N 0 0 321.402 2.281 50 30 DEEARN CCOC(=O)c1nnsc1N=NCc1ccccc1OC ZINC000252613113 402659597 /nfs/dbraw/zinc/65/95/97/402659597.db2.gz IYNSEKIEMUEIPD-UHFFFAOYSA-N 0 0 306.347 2.169 50 30 DEEARN C#CCCOc1ccc(CN2CC[C@H](C)S(=O)(=O)CC2)cc1 ZINC000192046708 402707888 /nfs/dbraw/zinc/70/78/88/402707888.db2.gz YHPJGBSUPIKFHU-HNNXBMFYSA-N 0 0 321.442 2.098 50 30 DEEARN N#Cc1ccc(OCCN[C@@H](c2ncc[nH]2)c2cccnc2)cc1 ZINC000195073124 402829999 /nfs/dbraw/zinc/82/99/99/402829999.db2.gz QYLQTKORFKPCHN-QGZVFWFLSA-N 0 0 319.368 2.434 50 30 DEEARN CNC(=O)[C@@H]1CCC[C@@H]1Nc1c(C#N)cnn1-c1ccccc1 ZINC000585092679 405866944 /nfs/dbraw/zinc/86/69/44/405866944.db2.gz JADKOVPOZQTTJV-CABCVRRESA-N 0 0 309.373 2.071 50 30 DEEARN N#Cc1cc2c(N)c(C(=O)Nc3nccs3)sc2nc1N ZINC000021601423 264023354 /nfs/dbraw/zinc/02/33/54/264023354.db2.gz FYRSJEGOULTNKW-UHFFFAOYSA-N 0 0 316.371 2.041 50 30 DEEARN N#Cc1c(Cl)nsc1NC1CCN(C(=O)C2CC2)CC1 ZINC000048555740 424834040 /nfs/dbraw/zinc/83/40/40/424834040.db2.gz ZWMMCBJDFBCASJ-UHFFFAOYSA-N 0 0 310.810 2.481 50 30 DEEARN C=CCN1CC(=O)N2[C@H](C)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000000490530 275745056 /nfs/dbraw/zinc/74/50/56/275745056.db2.gz CXYFUCMNYHUKGH-ABAIWWIYSA-N 0 0 309.369 2.010 50 30 biogenic DEEARN CC[C@H](O)[C@@H]1CCCCN1S(=O)(=O)c1cc(C#N)ccc1C ZINC000089942810 288116818 /nfs/dbraw/zinc/11/68/18/288116818.db2.gz OTASWUFVYLUEGF-GJZGRUSLSA-N 0 0 322.430 2.181 50 30 DEEARN Cc1nc2ccccc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000252678038 282072406 /nfs/dbraw/zinc/07/24/06/282072406.db2.gz CPRFJOWAYAUDJU-UHFFFAOYSA-N 0 0 308.297 2.495 50 30 DEEARN Cc1c([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C ZINC000020616690 301007702 /nfs/dbraw/zinc/00/77/02/301007702.db2.gz UEPXIWMXZRQHKL-GHMZBOCLSA-N 0 0 310.283 2.457 50 30 DEEARN CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NC1CCCC1 ZINC000013038945 331537568 /nfs/dbraw/zinc/53/75/68/331537568.db2.gz PYBQOBZQGFFQBD-NVNXTCNLSA-N 0 0 324.446 2.077 50 30 DEEARN C#CCNC(=O)c1cc(C)nc2c1cnn2Cc1ccc(C)cc1 ZINC000032787213 518285478 /nfs/dbraw/zinc/28/54/78/518285478.db2.gz FKUZKVVZKVJXNT-UHFFFAOYSA-N 0 0 318.380 2.459 50 30 DEEARN C#Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccccc2F)c1 ZINC000047194601 518363307 /nfs/dbraw/zinc/36/33/07/518363307.db2.gz PLRTZOHZAVRLTC-UHFFFAOYSA-N 0 0 324.355 2.447 50 30 DEEARN C=C(C)CN(CC)C(=O)CSc1nc2nc(C)cc(C)n2n1 ZINC000041099140 518594160 /nfs/dbraw/zinc/59/41/60/518594160.db2.gz UWFSFWICWZYKGE-UHFFFAOYSA-N 0 0 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N#Cc1cccnc1N1CCC(C(=O)NCc2ccco2)CC1 ZINC000058283080 134794496 /nfs/dbraw/zinc/79/44/96/134794496.db2.gz FHAPIEFZOCSAIT-UHFFFAOYSA-N 0 0 310.357 2.079 50 30 DEEARN O=[N+]([O-])c1ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc1 ZINC000003037131 401720718 /nfs/dbraw/zinc/72/07/18/401720718.db2.gz GYWFQVZCNWOSHV-UHFFFAOYSA-N 0 0 317.216 2.201 50 30 DEEARN Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n1C ZINC000003477882 401724158 /nfs/dbraw/zinc/72/41/58/401724158.db2.gz MAZDTYRUSUSACN-VIFPVBQESA-N 0 0 301.375 2.115 50 30 DEEARN Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccccc2C#N)n1 ZINC000004741982 401727692 /nfs/dbraw/zinc/72/76/92/401727692.db2.gz FMEFNSGCQGYKDL-SNVBAGLBSA-N 0 0 314.370 2.069 50 30 DEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(C)=O)c(OC)c1 ZINC000007373901 401739019 /nfs/dbraw/zinc/73/90/19/401739019.db2.gz ASOXLDIDJQGDHU-UHFFFAOYSA-N 0 0 324.402 2.016 50 30 DEEARN Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cccc(C#N)c1 ZINC000007389855 401739655 /nfs/dbraw/zinc/73/96/55/401739655.db2.gz JIHORYKANKHSGR-UHFFFAOYSA-N 0 0 318.336 2.215 50 30 DEEARN CN(C)c1ccc(CNC(=O)COc2ccc(C#N)cc2)cc1 ZINC000007890545 401745191 /nfs/dbraw/zinc/74/51/91/401745191.db2.gz FDBRHKNHBCUKLH-UHFFFAOYSA-N 0 0 309.369 2.319 50 30 DEEARN Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCC3)no1 ZINC000000099230 401688059 /nfs/dbraw/zinc/68/80/59/401688059.db2.gz RZVWYJJYGVDSHM-UHFFFAOYSA-N 0 0 314.370 2.469 50 30 DEEARN COc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1OC ZINC000000172745 401689014 /nfs/dbraw/zinc/68/90/14/401689014.db2.gz LRYYHKANLOFNQQ-UHFFFAOYSA-N 0 0 318.354 2.376 50 30 DEEARN C#CCN1C(=O)S/C(=C/c2cccc(OCC)c2O)C1=O ZINC000001167272 401704793 /nfs/dbraw/zinc/70/47/93/401704793.db2.gz GXVFVIVPWPKEOX-FMIVXFBMSA-N 0 0 303.339 2.460 50 30 DEEARN Cn1nc(Br)c2c1ncnc2N[C@@H]1CCC[C@H]1C#N ZINC000072312145 401709234 /nfs/dbraw/zinc/70/92/34/401709234.db2.gz JOPACJMRMIPNCG-JGVFFNPUSA-N 0 0 321.182 2.230 50 30 DEEARN C=CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC ZINC000002051221 401711556 /nfs/dbraw/zinc/71/15/56/401711556.db2.gz BNHYVTOQZDELND-CQSZACIVSA-N 0 0 311.403 2.171 50 30 DEEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccn1 ZINC000002631449 401715840 /nfs/dbraw/zinc/71/58/40/401715840.db2.gz UVWLGJVJSWACTA-UHFFFAOYSA-N 0 0 315.716 2.402 50 30 DEEARN C=CCNC(=S)N1CCN(c2ccc(C(C)=O)cc2)CC1 ZINC000002809108 401718932 /nfs/dbraw/zinc/71/89/32/401718932.db2.gz VKKHZTDKOZIUCO-UHFFFAOYSA-N 0 0 303.431 2.072 50 30 DEEARN N#Cc1ccc(NC(=O)COc2ccc3c(c2)OCCO3)cc1 ZINC000014017053 401805593 /nfs/dbraw/zinc/80/55/93/401805593.db2.gz RUIKRZDWKBPDIV-UHFFFAOYSA-N 0 0 310.309 2.347 50 30 DEEARN C=CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000008271571 401750844 /nfs/dbraw/zinc/75/08/44/401750844.db2.gz BJYGBYRMJWGMBE-UHFFFAOYSA-N 0 0 311.385 2.429 50 30 DEEARN Cn1cccc1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000008995681 401758886 /nfs/dbraw/zinc/75/88/86/401758886.db2.gz UNIWYTKXLOKSPG-MHWRWJLKSA-N 0 0 313.386 2.367 50 30 DEEARN C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(CC#N)cc1)CS2 ZINC000014245619 401810377 /nfs/dbraw/zinc/81/03/77/401810377.db2.gz TXPPJVBKMSPXIT-CJNGLKHVSA-N 0 0 315.398 2.145 50 30 DEEARN CSCC[C@@H](C)N(C)S(=O)(=O)Cc1cccc(C#N)c1 ZINC000076314034 401790237 /nfs/dbraw/zinc/79/02/37/401790237.db2.gz SNODJKGCSARNGA-GFCCVEGCSA-N 0 0 312.460 2.461 50 30 DEEARN COCCNC(=O)CON=C1c2ccccc2-c2ccccc21 ZINC000014354327 401811215 /nfs/dbraw/zinc/81/12/15/401811215.db2.gz ZDPOOPMHPBIABS-UHFFFAOYSA-N 0 0 310.353 2.199 50 30 DEEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@H]2c2ccc(O)cc2)C1 ZINC000018196023 401821342 /nfs/dbraw/zinc/82/13/42/401821342.db2.gz FIQSAIZLZXTVOD-AWEZNQCLSA-N 0 0 311.345 2.037 50 30 DEEARN C[C@H]1CN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CCO1 ZINC000028894084 401854000 /nfs/dbraw/zinc/85/40/00/401854000.db2.gz CSNFYKKLSFCQDD-NSHDSACASA-N 0 0 319.430 2.158 50 30 DEEARN N#Cc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1C(F)(F)F ZINC000037306367 401912622 /nfs/dbraw/zinc/91/26/22/401912622.db2.gz ILWZLUBPFLUERN-JTQLQIEISA-N 0 0 304.293 2.176 50 30 DEEARN Cn1c(=O)[nH]nc1SCC#Cc1ccc(C(F)(F)F)cc1 ZINC000085260524 401913418 /nfs/dbraw/zinc/91/34/18/401913418.db2.gz HAXJVWYRSGJFJZ-UHFFFAOYSA-N 0 0 313.304 2.271 50 30 DEEARN C#CCN(Cc1ccc(Cl)cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000136168640 401961682 /nfs/dbraw/zinc/96/16/82/401961682.db2.gz GZIWSWRGCGLRHG-HNNXBMFYSA-N 0 0 311.834 2.271 50 30 DEEARN N#Cc1ccc(F)c(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c1 ZINC000095347407 402025778 /nfs/dbraw/zinc/02/57/78/402025778.db2.gz GHIALNIQESRENY-MRXNPFEDSA-N 0 0 323.327 2.360 50 30 DEEARN CN(CC#N)S(=O)(=O)c1ccc(Br)c(Cl)c1 ZINC000095939315 402034626 /nfs/dbraw/zinc/03/46/26/402034626.db2.gz MLXFOPDLWYCVJS-UHFFFAOYSA-N 0 0 323.599 2.247 50 30 DEEARN N#Cc1cccc(OCCN2CCN(Cc3ccccn3)CC2)c1 ZINC000051506644 402034785 /nfs/dbraw/zinc/03/47/85/402034785.db2.gz NMFIEJFFLFUYLG-UHFFFAOYSA-N 0 0 322.412 2.150 50 30 DEEARN COc1ccc([N+](=O)[O-])cc1[C@H](C)NC(=O)c1cc(C#N)c[nH]1 ZINC000095963433 402037427 /nfs/dbraw/zinc/03/74/27/402037427.db2.gz SRUXSZUWWBDKRR-VIFPVBQESA-N 0 0 314.301 2.294 50 30 DEEARN COc1cc(/C=C/C(=O)c2cn(C)nc2C)cc(OC)c1O ZINC000054806550 402072062 /nfs/dbraw/zinc/07/20/62/402072062.db2.gz CMZYFRBXZYITIE-AATRIKPKSA-N 0 0 302.330 2.347 50 30 DEEARN CSC[C@@H]1CCN(S(=O)(=O)c2cccc(F)c2C#N)C1 ZINC000096428192 402084772 /nfs/dbraw/zinc/08/47/72/402084772.db2.gz NCWLYTSGKNVKLF-SNVBAGLBSA-N 0 0 314.407 2.071 50 30 DEEARN C[C@H](c1ccccc1Br)N(C)S(=O)(=O)CC#N ZINC000096484876 402094768 /nfs/dbraw/zinc/09/47/68/402094768.db2.gz JFHHLNLQLDJXGY-SECBINFHSA-N 0 0 317.208 2.295 50 30 DEEARN C#CCOc1cc(F)ccc1NC(=O)CN(C)[C@H]1CCSC1 ZINC000096485263 402094824 /nfs/dbraw/zinc/09/48/24/402094824.db2.gz OJBFWLSBCZEEMF-ZDUSSCGKSA-N 0 0 322.405 2.214 50 30 DEEARN CCC[C@@H](C)CS(=O)(=O)[N-]C(=O)c1ccn2c[nH+]cc2c1 ZINC000096493298 402096424 /nfs/dbraw/zinc/09/64/24/402096424.db2.gz RLAICZPQDVEWIK-LLVKDONJSA-N 0 0 309.391 2.405 50 30 DEEARN N#Cc1ccc(OC2CN(C(=O)c3cnc4ccccn34)C2)cc1 ZINC000097141951 402110743 /nfs/dbraw/zinc/11/07/43/402110743.db2.gz WWXRYQLDKNGPRL-UHFFFAOYSA-N 0 0 318.336 2.109 50 30 DEEARN C#CCN(C(=O)NC1CCC(C(=O)NC)CC1)C1CCCCC1 ZINC000063406366 402112574 /nfs/dbraw/zinc/11/25/74/402112574.db2.gz GYDXCBIQZSWERB-UHFFFAOYSA-N 0 0 319.449 2.269 50 30 DEEARN Cc1cc([C@@H]2CCCN2c2ncnc3c2cnn3CCC#N)no1 ZINC000097200271 402115633 /nfs/dbraw/zinc/11/56/33/402115633.db2.gz DJFGPJITSGPWEK-AWEZNQCLSA-N 0 0 323.360 2.378 50 30 DEEARN N#CCCn1ncc2c1ncnc2N1CCc2sccc2C1 ZINC000097200075 402116243 /nfs/dbraw/zinc/11/62/43/402116243.db2.gz IJEZKYHGDLKBSP-UHFFFAOYSA-N 0 0 310.386 2.364 50 30 DEEARN N#CCCn1ncc2c1ncnc2NCCCNc1ccccn1 ZINC000097200253 402116328 /nfs/dbraw/zinc/11/63/28/402116328.db2.gz DZHRLHQXOKPHKV-UHFFFAOYSA-N 0 0 322.376 2.049 50 30 DEEARN CCOC(=O)C(C)(C)NC(=O)CSCc1ccc(C#N)cc1 ZINC000066528965 402135615 /nfs/dbraw/zinc/13/56/15/402135615.db2.gz UGJKSHWRBKXVHV-UHFFFAOYSA-N 0 0 320.414 2.249 50 30 DEEARN COc1c2c(cc3c1[C@H](CC(=O)C=C(C)O)N(C)CC3)OCO2 ZINC000100746268 402142475 /nfs/dbraw/zinc/14/24/75/402142475.db2.gz OYQPPLXHBJXIDH-TZQNSNDFSA-N 0 0 319.357 2.374 50 30 biogenic DEEARN CCCCCCCNC(=O)[C@@H](c1ccccc1)n1cnnn1 ZINC000101619346 402151710 /nfs/dbraw/zinc/15/17/10/402151710.db2.gz NTFNQZSQTNRTNH-OAHLLOKOSA-N 0 0 301.394 2.349 50 30 DEEARN C=CCCO[C@@H](C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 ZINC000069328385 402218230 /nfs/dbraw/zinc/21/82/30/402218230.db2.gz SHLUSHPGOPUIIK-KBPBESRZSA-N 0 0 314.389 2.426 50 30 DEEARN C=CCCO[C@@H](C)C(=O)NCc1ccc(OC)c(C(=O)OC)c1 ZINC000069340317 402218820 /nfs/dbraw/zinc/21/88/20/402218820.db2.gz IHVLCDINOVJKPP-LBPRGKRZSA-N 0 0 321.373 2.079 50 30 DEEARN Cc1cc(C)n(C[C@@H]2CN(c3cccc(F)c3C#N)CCO2)n1 ZINC000069387491 402221215 /nfs/dbraw/zinc/22/12/15/402221215.db2.gz VGBRIACLRPBOEN-AWEZNQCLSA-N 0 0 314.364 2.416 50 30 DEEARN Cn1cc([C@@H]2CCCN2CC(=O)Nc2sccc2C#N)cn1 ZINC000071797271 402278813 /nfs/dbraw/zinc/27/88/13/402278813.db2.gz BHQIRRVMPVKQHV-ZDUSSCGKSA-N 0 0 315.402 2.129 50 30 DEEARN C[C@@H](C#N)CN(C)Cc1nc(COc2ccc(F)cc2)no1 ZINC000071824940 402283455 /nfs/dbraw/zinc/28/34/55/402283455.db2.gz JZXLWQWITSVYCQ-NSHDSACASA-N 0 0 304.325 2.379 50 30 DEEARN CN(C)c1ccc(C(=O)N(CCC#N)Cc2cccnc2)cn1 ZINC000071842111 402287693 /nfs/dbraw/zinc/28/76/93/402287693.db2.gz HYWRNLHMSOHBKN-UHFFFAOYSA-N 0 0 309.373 2.099 50 30 DEEARN COCc1nc2n(n1)C[C@H](Nc1cc(Cl)ccc1C#N)CC2 ZINC000161340596 402383563 /nfs/dbraw/zinc/38/35/63/402383563.db2.gz XTZQKFAPNTUVAI-GFCCVEGCSA-N 0 0 317.780 2.376 50 30 DEEARN COc1ccc2[nH]c(CNC(=O)c3ccc(C#N)nc3)cc2c1 ZINC000244795307 402449352 /nfs/dbraw/zinc/44/93/52/402449352.db2.gz RDRLGJAYTNVMAU-UHFFFAOYSA-N 0 0 306.325 2.373 50 30 DEEARN N#Cc1cc(NCc2nnc3n2CCCCC3)ccc1[N+](=O)[O-] ZINC000165133333 402472993 /nfs/dbraw/zinc/47/29/93/402472993.db2.gz MTYRWSSXMUAQNF-UHFFFAOYSA-N 0 0 312.333 2.396 50 30 DEEARN C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N[C@H]1CCCC[C@H]1C ZINC000247988080 402580067 /nfs/dbraw/zinc/58/00/67/402580067.db2.gz LBUVCEBVVGIFGX-SCVCMEIPSA-N 0 0 319.434 2.106 50 30 DEEARN CCn1cc([C@@H]2CN(Cc3ccc(F)c(C#N)c3)CCO2)cn1 ZINC000190803630 402623909 /nfs/dbraw/zinc/62/39/09/402623909.db2.gz LHXOPEVUWUBDKT-KRWDZBQOSA-N 0 0 314.364 2.487 50 30 DEEARN COc1cc2c(cc1OC)CCN(C(=O)C(C)(C)C#N)CC2 ZINC000056462974 286257799 /nfs/dbraw/zinc/25/77/99/286257799.db2.gz UIDCFESELZBJON-UHFFFAOYSA-N 0 0 302.374 2.181 50 30 DEEARN O=C(NCc1ncnn1-c1ccccc1)[C@@H](O)Cc1ccccc1 ZINC000328594669 404111731 /nfs/dbraw/zinc/11/17/31/404111731.db2.gz HSQJJYBAKDHIAN-INIZCTEOSA-N 0 0 322.368 2.327 50 30 DEEARN CN(C)C(=O)c1cc(NC(=O)Cc2ccc(F)cn2)ccn1 ZINC000328593211 404112114 /nfs/dbraw/zinc/11/21/14/404112114.db2.gz FTNSJOVWNVPVJV-UHFFFAOYSA-N 0 0 302.309 2.148 50 30 DEEARN COCC1(NC(=O)c2cn(C(C)(C)C)nc2C)CCOCC1 ZINC000328593143 404112607 /nfs/dbraw/zinc/11/26/07/404112607.db2.gz IKDDJIPHILHQLI-UHFFFAOYSA-N 0 0 309.410 2.447 50 30 DEEARN Cc1ccc(NC(=O)[C@H]2CCCN(Cc3cn(C)nn3)C2)nc1 ZINC000328901808 404170066 /nfs/dbraw/zinc/17/00/66/404170066.db2.gz ZNWPHBQUNYFNNH-ZDUSSCGKSA-N 0 0 314.393 2.019 50 30 DEEARN CC(C)(C)OC(=O)C[C@@H]1CCCCN1c1cncc(C#N)n1 ZINC000585118041 405870995 /nfs/dbraw/zinc/87/09/95/405870995.db2.gz WCHGIVPKXLKFHP-ZDUSSCGKSA-N 0 0 302.378 2.439 50 30 DEEARN CNC(=O)[C@@H]1CCC[C@@H]1Nc1cc(C#N)c(Br)cn1 ZINC000585092907 405866077 /nfs/dbraw/zinc/86/60/77/405866077.db2.gz TZQKXLRJSDTHFJ-KOLCDFICSA-N 0 0 323.194 2.042 50 30 DEEARN N#CCc1ccc(CNC(=O)N[C@@H](CO)c2ccsc2)cc1 ZINC000572359608 406653076 /nfs/dbraw/zinc/65/30/76/406653076.db2.gz QCQAYUYREGFRRU-HNNXBMFYSA-N 0 0 315.398 2.347 50 30 DEEARN C#C[C@H]1COCCN1C(=O)Cc1c[nH]c2cccc(Cl)c12 ZINC000491665884 406658391 /nfs/dbraw/zinc/65/83/91/406658391.db2.gz PRBNEPOMGUSUAQ-LBPRGKRZSA-N 0 0 302.761 2.224 50 30 DEEARN Cn1cc(-c2ccc(CNC(=O)c3cccc(C#N)c3)cn2)cn1 ZINC000575616156 406814527 /nfs/dbraw/zinc/81/45/27/406814527.db2.gz JZEHCYGMCUILGE-UHFFFAOYSA-N 0 0 317.352 2.284 50 30 DEEARN C[C@H]1CCCC[C@H]1NC(=O)CON=C1CCC2(CC1)OCCO2 ZINC000047538868 424826732 /nfs/dbraw/zinc/82/67/32/424826732.db2.gz ANOFSNFKPQKVMS-DZGCQCFKSA-N 0 0 324.421 2.371 50 30 DEEARN N#Cc1ccc(N2CCC(C(=O)NC(C3CC3)C3CC3)CC2)nc1 ZINC000044896395 424813956 /nfs/dbraw/zinc/81/39/56/424813956.db2.gz OCIXXWKJEVSSJP-UHFFFAOYSA-N 0 0 324.428 2.474 50 30 DEEARN N#C[C@H](C(=O)CCC(=O)c1ccccc1)C(=O)NC1CCCC1 ZINC000101372613 424846640 /nfs/dbraw/zinc/84/66/40/424846640.db2.gz CHGLXBWXHVYBAF-OAHLLOKOSA-N 0 0 312.369 2.417 50 30 DEEARN COC(C)(C)C#C/C=C\S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103322654 424848708 /nfs/dbraw/zinc/84/87/08/424848708.db2.gz HRRVJCZMTJPLFC-WZUFQYTHSA-N 0 0 309.343 2.311 50 30 DEEARN CC[C@H](C)[C@H](NC(=O)N1CCCN(CC)C(=O)C1)C(F)(F)F ZINC000328587808 287689883 /nfs/dbraw/zinc/68/98/83/287689883.db2.gz IGVWTJXVCWVAMJ-JQWIXIFHSA-N 0 0 323.359 2.432 50 30 DEEARN Cc1c([N+](=O)[O-])cc(C#N)cc1N1CCC(n2cncn2)CC1 ZINC000071899510 274666376 /nfs/dbraw/zinc/66/63/76/274666376.db2.gz GULOPILUWRHVHP-UHFFFAOYSA-N 0 0 312.333 2.208 50 30 DEEARN CC(C)(C)[C@@H](C#N)NS(=O)(=O)c1ccc2c(c1)CCCO2 ZINC000095983454 278483089 /nfs/dbraw/zinc/48/30/89/278483089.db2.gz JVZUMAHZYVWVOA-CQSZACIVSA-N 0 0 308.403 2.228 50 30 DEEARN Cc1cnc(C)c(N2CCCN(c3ncccc3C#N)CC2)n1 ZINC000170595504 279010733 /nfs/dbraw/zinc/01/07/33/279010733.db2.gz ZWMAPZCXOBJUPQ-UHFFFAOYSA-N 0 0 308.389 2.077 50 30 DEEARN CCC(=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1 ZINC000000508014 280824952 /nfs/dbraw/zinc/82/49/52/280824952.db2.gz DIXAWOKKVCXKMB-YBEMTRGBSA-N 0 0 307.390 2.104 50 30 DEEARN Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-] ZINC000000450588 282072414 /nfs/dbraw/zinc/07/24/14/282072414.db2.gz DAWLTUNHZIHJJJ-LICLKQGHSA-N 0 0 308.297 2.495 50 30 DEEARN N#Cc1ccc(CN2CCN(C(=O)N3CCCCC3)CC2)cc1 ZINC000022474670 294911880 /nfs/dbraw/zinc/91/18/80/294911880.db2.gz RSWXSNQEUKRANK-UHFFFAOYSA-N 0 0 312.417 2.282 50 30 DEEARN COc1ccccc1OCC#CCNC(=O)Cc1cccs1 ZINC000090610381 534191577 /nfs/dbraw/zinc/19/15/77/534191577.db2.gz AVMMVPXWLYDHQL-UHFFFAOYSA-N 0 0 315.394 2.498 50 30 DEEARN C#CCOC[C@H](O)CN(Cc1ccsc1)Cc1ccco1 ZINC000036099346 518313847 /nfs/dbraw/zinc/31/38/47/518313847.db2.gz LPXKMPGAGXEJKJ-OAHLLOKOSA-N 0 0 305.399 2.354 50 30 DEEARN C=CCN1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1 ZINC000020160900 518861832 /nfs/dbraw/zinc/86/18/32/518861832.db2.gz YAMSBKDKRMLPFA-UHFFFAOYSA-N 0 0 312.772 2.188 50 30 DEEARN C=CCN1CCN(C(=O)[C@@H](C)Oc2ccccc2Cl)CC1 ZINC000013321027 518863587 /nfs/dbraw/zinc/86/35/87/518863587.db2.gz HWJIUFPBXAZUQG-CYBMUJFWSA-N 0 0 308.809 2.438 50 30 DEEARN C=CCNC(=O)[C@H](C)OC(=O)c1cc(SC)ccc1[N+](=O)[O-] ZINC000031333236 518925330 /nfs/dbraw/zinc/92/53/30/518925330.db2.gz YSHBJGMUFIXCLB-VIFPVBQESA-N 0 0 324.358 2.164 50 30 DEEARN C=CCNC(=O)[C@H](C)Sc1nnnn1-c1ccc(C)c(C)c1 ZINC000015030129 518926718 /nfs/dbraw/zinc/92/67/18/518926718.db2.gz VKRMEHJKMVAAAW-LBPRGKRZSA-N 0 0 317.418 2.062 50 30 DEEARN C=CCn1c(N)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000045022941 519195720 /nfs/dbraw/zinc/19/57/20/519195720.db2.gz NGUHFWGNMZTKNY-UHFFFAOYSA-N 0 0 317.418 2.394 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COc1ncnc2sccc21 ZINC000007718617 519807633 /nfs/dbraw/zinc/80/76/33/519807633.db2.gz DGJHBIXVJNRYSF-CQSZACIVSA-N 0 0 304.375 2.125 50 30 DEEARN COc1cc(/C=C\C(=O)c2cnn(C)c2)cc(OC)c1OC ZINC000035548345 521984372 /nfs/dbraw/zinc/98/43/72/521984372.db2.gz TUYHJHQXOQDIHO-WAYWQWQTSA-N 0 0 302.330 2.342 50 30 DEEARN C[C@](C#N)(NC(=O)COc1ccc2c(c1)CCCC2=O)C1CC1 ZINC000058332654 525138133 /nfs/dbraw/zinc/13/81/33/525138133.db2.gz DHBLOMVNKOLFEY-GOSISDBHSA-N 0 0 312.369 2.393 50 30 DEEARN C[C@@H](C#N)CN(C)C(=O)CSCc1nc2ccccc2[nH]1 ZINC000069569583 526235566 /nfs/dbraw/zinc/23/55/66/526235566.db2.gz NSKSPOWTVHYXNE-NSHDSACASA-N 0 0 302.403 2.414 50 30 DEEARN N#CCc1ccc(OCC(=O)N2CCC[C@@H](n3cccn3)C2)cc1 ZINC000065609505 526486273 /nfs/dbraw/zinc/48/62/73/526486273.db2.gz GGSRCHHSCIUONJ-MRXNPFEDSA-N 0 0 324.384 2.192 50 30 DEEARN C=C(C)Cc1cccc(C(=O)OC)c1OCC(=O)NC1CC1 ZINC000408525226 526715656 /nfs/dbraw/zinc/71/56/56/526715656.db2.gz PZASLRVJCHIHQM-UHFFFAOYSA-N 0 0 303.358 2.249 50 30 DEEARN N=C(NOC(=O)Oc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000018161844 526803886 /nfs/dbraw/zinc/80/38/86/526803886.db2.gz SMLYTUXSARWMRU-UHFFFAOYSA-N 0 0 301.258 2.431 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)S(=O)(=O)N(C)[C@H](C)C1CC1 ZINC000106650630 526904048 /nfs/dbraw/zinc/90/40/48/526904048.db2.gz BBCPBNXMFFFEQZ-OAHLLOKOSA-N 0 0 320.458 2.405 50 30 DEEARN C=CCn1cc(CNC(=O)N2[C@H](C)C[C@H]3CCCC[C@@H]32)nn1 ZINC000333447735 527367552 /nfs/dbraw/zinc/36/75/52/527367552.db2.gz XWKNIRWDPWQEFY-NFAWXSAZSA-N 0 0 303.410 2.327 50 30 DEEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)CN1CCOCC1 ZINC000103343790 625431342 /nfs/dbraw/zinc/43/13/42/625431342.db2.gz XVDCZLRTQUTLOU-SFQUDFHCSA-N 0 0 300.402 2.199 50 30 DEEARN C#CCN(CC=C)C(=O)c1cc(Cn2cnc3ccccc32)n[nH]1 ZINC000011935405 635914739 /nfs/dbraw/zinc/91/47/39/635914739.db2.gz KEPREKIVNDXRMS-UHFFFAOYSA-N 0 0 319.368 2.069 50 30 DEEARN COc1ccccc1C=NN1C(=O)NC2(CCCCC2)C1=O ZINC000254819280 685197563 /nfs/dbraw/zinc/19/75/63/685197563.db2.gz LSMBMYWGZJCXKC-UHFFFAOYSA-N 0 0 301.346 2.284 50 30 DEEARN C#CCCC1(CCC(=O)N2CCNC(=O)[C@H]2c2ccccc2)N=N1 ZINC000952881158 792795721 /nfs/dbraw/zinc/79/57/21/792795721.db2.gz LBAQYDXLJTUHNU-MRXNPFEDSA-N 0 0 324.384 2.042 50 30 DEEARN CC(C)c1nc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)n(C)n1 ZINC000078912852 185127467 /nfs/dbraw/zinc/12/74/67/185127467.db2.gz XTMCSTVXRNKGAM-GFCCVEGCSA-N 0 0 314.345 2.308 50 30 DEEARN C#CCOc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 ZINC000078997036 185143158 /nfs/dbraw/zinc/14/31/58/185143158.db2.gz PRKKYFFECBQDHJ-MSOLQXFVSA-N 0 0 307.349 2.087 50 30 DEEARN N#Cc1cccc(OC2CCN(C(=O)c3cncc(O)c3)CC2)c1 ZINC000095395262 185352555 /nfs/dbraw/zinc/35/25/55/185352555.db2.gz ZGVUAQFDIGPORK-UHFFFAOYSA-N 0 0 323.352 2.342 50 30 DEEARN Cn1cc(/C=C/C(=O)N[C@H](C#N)[C@@H]2CCOC2)c2ccccc21 ZINC000095403496 185355108 /nfs/dbraw/zinc/35/51/08/185355108.db2.gz LKBRTQUVSVLQSR-XMAAMQLLSA-N 0 0 309.369 2.236 50 30 DEEARN N#Cc1nc(NCc2ccc(OCC(N)=O)cc2)ccc1Cl ZINC000095407792 185356508 /nfs/dbraw/zinc/35/65/08/185356508.db2.gz QQFVUCRNVUGPAT-UHFFFAOYSA-N 0 0 316.748 2.083 50 30 DEEARN CC(C)(C#N)CCCn1nnc2c(cnn2-c2ccccc2)c1=O ZINC000095411510 185357611 /nfs/dbraw/zinc/35/76/11/185357611.db2.gz TYIQHYPLANTLGU-UHFFFAOYSA-N 0 0 322.372 2.307 50 30 DEEARN COc1ccccc1OC[C@H](C)NC(=O)c1cc(C#N)cn1C ZINC000095409146 185357110 /nfs/dbraw/zinc/35/71/10/185357110.db2.gz BYWPPPKIANJQNT-LBPRGKRZSA-N 0 0 313.357 2.103 50 30 DEEARN CCN(C(=O)CCOC1CCOCC1)c1ccc(C#N)cc1 ZINC000095435352 185364533 /nfs/dbraw/zinc/36/45/33/185364533.db2.gz SXNDKBMFLZBKSS-UHFFFAOYSA-N 0 0 302.374 2.497 50 30 DEEARN CN(CCOc1cccc(C#N)c1)c1nccc(C#N)c1[N+](=O)[O-] ZINC000097014920 185397281 /nfs/dbraw/zinc/39/72/81/185397281.db2.gz ABNHJWJOZZSTRO-UHFFFAOYSA-N 0 0 323.312 2.248 50 30 DEEARN C=CCn1nnnc1S[C@H](C)c1cn(-c2ccccc2)nn1 ZINC000084667521 539397366 /nfs/dbraw/zinc/39/73/66/539397366.db2.gz OUOGRERZHDFDQZ-LLVKDONJSA-N 0 0 313.390 2.293 50 30 DEEARN C[C@@H](ONC(=O)c1cccs1)C(=O)Nc1cccc(C#N)c1 ZINC000069775611 190816284 /nfs/dbraw/zinc/81/62/84/190816284.db2.gz OGRBRHHTFHEQAD-SNVBAGLBSA-N 0 0 315.354 2.308 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2ccnc2)C1 ZINC000069895692 190835222 /nfs/dbraw/zinc/83/52/22/190835222.db2.gz ITRWACUUEKJHSK-GDBMZVCRSA-N 0 0 324.384 2.386 50 30 DEEARN CCn1cc(Cn2ccnc2-c2cc(C#CCO)cs2)cn1 ZINC000071524784 190987328 /nfs/dbraw/zinc/98/73/28/190987328.db2.gz GOOLMCRAFMCLBH-UHFFFAOYSA-N 0 0 312.398 2.220 50 30 DEEARN CC(C)c1nc([C@@H]2CCCN2C(=O)c2ccc(C#N)cn2)no1 ZINC000072299411 191114471 /nfs/dbraw/zinc/11/44/71/191114471.db2.gz FBIGOKKFQGFBHX-ZDUSSCGKSA-N 0 0 311.345 2.437 50 30 DEEARN CC#CCn1cnc2ccc(I)cc2c1=O ZINC000072302568 191115198 /nfs/dbraw/zinc/11/51/98/191115198.db2.gz KRHDBVLQGGOMRW-UHFFFAOYSA-N 0 0 324.121 2.024 50 30 DEEARN C#CCN1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000000465863 180799351 /nfs/dbraw/zinc/79/93/51/180799351.db2.gz CTDMJCVOLHIQFS-YXBWYFRISA-N 0 0 321.332 2.120 50 30 DEEARN COC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C ZINC000002737552 180950299 /nfs/dbraw/zinc/95/02/99/180950299.db2.gz KXQBMUJGLSRKPH-UHFFFAOYSA-N 0 0 301.327 2.362 50 30 DEEARN C=CCn1c(S[C@@H](C)C(N)=O)nnc1-c1ccc(OC)cc1 ZINC000003406767 181015506 /nfs/dbraw/zinc/01/55/06/181015506.db2.gz CDFNIDXOVZTFAK-JTQLQIEISA-N 0 0 318.402 2.106 50 30 DEEARN O=C1c2ccccc2C(=O)C1(c1nc2ccccc2[nH]1)[N+](=O)[O-] ZINC000003898237 181054215 /nfs/dbraw/zinc/05/42/15/181054215.db2.gz WDYKSPRWDASLPT-UHFFFAOYSA-N 0 0 307.265 2.114 50 30 DEEARN N#CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000020224094 283052937 /nfs/dbraw/zinc/05/29/37/283052937.db2.gz INZMMYZRHWIWMN-UHFFFAOYSA-N 0 0 314.267 2.259 50 30 DEEARN N#C[C@H](NC(=O)c1nccn2ccnc12)c1ccc(F)cc1F ZINC000073426326 191314657 /nfs/dbraw/zinc/31/46/57/191314657.db2.gz ATSHZNNWOZDHSL-LBPRGKRZSA-N 0 0 313.267 2.002 50 30 DEEARN C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000004867124 181165657 /nfs/dbraw/zinc/16/56/57/181165657.db2.gz VKCRBSNKXLHSRI-UHFFFAOYSA-N 0 0 316.382 2.403 50 30 DEEARN C#CCn1ncc2cc(N3C(=O)C4=C(CCCC4)C3=O)ccc21 ZINC000075285931 355078472 /nfs/dbraw/zinc/07/84/72/355078472.db2.gz DHILFAIGPLUOQR-UHFFFAOYSA-N 0 0 305.337 2.413 50 30 DEEARN C=C(C)CN1C(=O)/C(=C/c2cccs2)C(=O)N(C)C1=S ZINC000075284233 355078577 /nfs/dbraw/zinc/07/85/77/355078577.db2.gz KJEDFSCHOLYPCD-YRNVUSSQSA-N 0 0 306.412 2.293 50 30 DEEARN C=C(C)CN(CC)S(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000078869911 355282180 /nfs/dbraw/zinc/28/21/80/355282180.db2.gz KOCAAKOOXRSQMG-UHFFFAOYSA-N 0 0 309.347 2.053 50 30 DEEARN CN(C)C(=O)C1(CNC(=O)Nc2ccc(C#N)cc2)CCCC1 ZINC000075611578 191501062 /nfs/dbraw/zinc/50/10/62/191501062.db2.gz DKACWMVWLZCKJC-UHFFFAOYSA-N 0 0 314.389 2.328 50 30 DEEARN COCCn1c(SCCCC#N)nc2ccccc2c1=O ZINC000005015773 181190900 /nfs/dbraw/zinc/19/09/00/181190900.db2.gz LBCNIGUNMVLREZ-UHFFFAOYSA-N 0 0 303.387 2.439 50 30 DEEARN N#Cc1cc2c(nc3ccccn3c2=O)n(C2CCCC2)c1=N ZINC000100306114 283118338 /nfs/dbraw/zinc/11/83/38/283118338.db2.gz DFGPNWSQLVILIT-UHFFFAOYSA-N 0 0 305.341 2.115 50 30 DEEARN N#Cc1cccc(C(=O)N[C@H]2CCc3nnc(C4CC4)n3CC2)c1 ZINC000169790247 355984778 /nfs/dbraw/zinc/98/47/78/355984778.db2.gz HWHLNRMBDKRJQV-HNNXBMFYSA-N 0 0 321.384 2.162 50 30 DEEARN C=CCc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1O ZINC000005283186 181226371 /nfs/dbraw/zinc/22/63/71/181226371.db2.gz IRUDWQHSQKMGGR-SFQUDFHCSA-N 0 0 316.382 2.433 50 30 DEEARN C=CCN(C)C(=O)N[C@@H]1CCC(=O)N(C)[C@H]1c1cccs1 ZINC000195570716 356258159 /nfs/dbraw/zinc/25/81/59/356258159.db2.gz STBZYFNDQAUUJM-BXUZGUMPSA-N 0 0 307.419 2.237 50 30 DEEARN C#CCn1cc(CN(C)C(=O)c2cccnc2C(F)(F)F)cn1 ZINC000195578067 356258743 /nfs/dbraw/zinc/25/87/43/356258743.db2.gz ZBILWDSCYWJMSQ-UHFFFAOYSA-N 0 0 322.290 2.202 50 30 DEEARN Cc1cc(C2N=NC(=S)N2N=Cc2ccc(F)cc2)n[nH]1 ZINC000005625922 181265485 /nfs/dbraw/zinc/26/54/85/181265485.db2.gz REWSYHVQOXIEGQ-VIZOYTHASA-N 0 0 302.338 2.287 50 30 DEEARN COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O ZINC000005686666 181272342 /nfs/dbraw/zinc/27/23/42/181272342.db2.gz YJSWZTVNYOURFQ-FPYGCLRLSA-N 0 0 312.119 2.479 50 30 DEEARN N#Cc1ccc(COC(=O)CNC(=O)C2CCCCC2)cc1 ZINC000005809838 181285926 /nfs/dbraw/zinc/28/59/26/181285926.db2.gz SOSFHYHGPOSNSG-UHFFFAOYSA-N 0 0 300.358 2.298 50 30 DEEARN C#CCCCC(=O)N1CCN(c2cc(OC)ccc2F)CC1 ZINC000390835770 356711255 /nfs/dbraw/zinc/71/12/55/356711255.db2.gz XZLPYACTHYGSAN-UHFFFAOYSA-N 0 0 304.365 2.286 50 30 DEEARN COc1cc([C@H](C)NCC2(C#N)CCC2)ccc1S(C)(=O)=O ZINC000585135120 357336178 /nfs/dbraw/zinc/33/61/78/357336178.db2.gz YIRAFHGLTHYJAJ-LBPRGKRZSA-N 0 0 322.430 2.443 50 30 DEEARN C=C(C)CS(=O)(=O)N1CCC(N(C)c2ccccc2)CC1 ZINC000189707592 200441466 /nfs/dbraw/zinc/44/14/66/200441466.db2.gz RNPWAGDMDDXKOM-UHFFFAOYSA-N 0 0 308.447 2.493 50 30 DEEARN COC(=O)C1=CNC2=C(C(=O)CCS2)[C@H]1c1cccs1 ZINC000025315200 283745603 /nfs/dbraw/zinc/74/56/03/283745603.db2.gz YIMSZJXPBYKQFE-LLVKDONJSA-N 0 0 307.396 2.409 50 30 DEEARN Cc1ccc(CN2CCN(c3nccnc3C#N)C[C@@H]2C)s1 ZINC000091936596 193128715 /nfs/dbraw/zinc/12/87/15/193128715.db2.gz LORGSERZTMYJOR-LBPRGKRZSA-N 0 0 313.430 2.429 50 30 DEEARN N#Cc1ccc(F)cc1CN1CCN(C(=O)c2ccncc2)CC1 ZINC000093256265 193220750 /nfs/dbraw/zinc/22/07/50/193220750.db2.gz JJKSJVQRTKEROB-UHFFFAOYSA-N 0 0 324.359 2.050 50 30 DEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 ZINC000007667701 181484799 /nfs/dbraw/zinc/48/47/99/181484799.db2.gz ZJJSRLZXRZZJJW-UHFFFAOYSA-N 0 0 324.402 2.016 50 30 DEEARN CCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C ZINC000020445345 182217897 /nfs/dbraw/zinc/21/78/97/182217897.db2.gz STRLJVAPUPIDGJ-UHFFFAOYSA-N 0 0 300.358 2.144 50 30 DEEARN N#Cc1cc(C#N)c(SC[C@@H]2COc3ccccc3O2)nc1N ZINC000020533741 182227913 /nfs/dbraw/zinc/22/79/13/182227913.db2.gz IUTQDCRBNOQCFP-LBPRGKRZSA-N 0 0 324.365 2.339 50 30 DEEARN N#Cc1cccc(C(=O)Nc2ccc(Cn3cncn3)cc2)c1 ZINC000023176009 182352929 /nfs/dbraw/zinc/35/29/29/182352929.db2.gz ISSQFYJXNKTNIF-UHFFFAOYSA-N 0 0 303.325 2.450 50 30 DEEARN CCC1(CC)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000023656672 182365117 /nfs/dbraw/zinc/36/51/17/182365117.db2.gz YBDRLICCEYLUPA-UHFFFAOYSA-N 0 0 301.346 2.048 50 30 DEEARN CC[C@@H]1CO[C@@H](C)CN1C(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000036425561 182825870 /nfs/dbraw/zinc/82/58/70/182825870.db2.gz PDMNKDUEUZIREJ-KCQAQPDRSA-N 0 0 302.374 2.351 50 30 DEEARN N#Cc1ncn(Cc2csc(COc3ccc(F)cc3)n2)n1 ZINC000044894819 183450744 /nfs/dbraw/zinc/45/07/44/183450744.db2.gz YFUFZTAMIYQQHV-UHFFFAOYSA-N 0 0 315.333 2.373 50 30 DEEARN C=CCNC(=O)[C@@H](C)Nc1ccc(OCC(F)(F)F)nc1 ZINC000056156067 184006097 /nfs/dbraw/zinc/00/60/97/184006097.db2.gz UNYVVRBFVJHNAN-SECBINFHSA-N 0 0 303.284 2.125 50 30 DEEARN CCc1nc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)cs1 ZINC000058015116 184067247 /nfs/dbraw/zinc/06/72/47/184067247.db2.gz YHUMBEMUCGIROG-UHFFFAOYSA-N 0 0 321.427 2.398 50 30 DEEARN CC(C)OCCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000058166503 184083329 /nfs/dbraw/zinc/08/33/29/184083329.db2.gz TVLHBVLBGBYKAR-UHFFFAOYSA-N 0 0 316.810 2.305 50 30 DEEARN CN(CC#N)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 ZINC000058156465 184081456 /nfs/dbraw/zinc/08/14/56/184081456.db2.gz KFJZLNHNQIQHJR-UHFFFAOYSA-N 0 0 323.331 2.398 50 30 DEEARN C#CCN(Cc1ccco1)C(=O)c1ccccc1N1CCOCC1 ZINC000065406417 184338899 /nfs/dbraw/zinc/33/88/99/184338899.db2.gz YBSVCQULVIIWNH-UHFFFAOYSA-N 0 0 324.380 2.392 50 30 DEEARN Cc1csc([C@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1 ZINC000065474719 184351356 /nfs/dbraw/zinc/35/13/56/184351356.db2.gz GHAXWHAHVDDLKF-CYBMUJFWSA-N 0 0 315.402 2.308 50 30 DEEARN CCCN(CC#N)C(=O)Cc1cc(=O)oc2cc(OC)ccc12 ZINC000065591346 184369797 /nfs/dbraw/zinc/36/97/97/184369797.db2.gz KMFKDKXWSBJWBB-UHFFFAOYSA-N 0 0 314.341 2.106 50 30 DEEARN CC(C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000065591432 184370042 /nfs/dbraw/zinc/37/00/42/184370042.db2.gz YCPAPZWTXSYDFE-ZDUSSCGKSA-N 0 0 303.387 2.054 50 30 DEEARN N#Cc1cccc(C(=O)N2CCC[C@H]2C(=O)NCc2ccco2)c1 ZINC000065607241 184372332 /nfs/dbraw/zinc/37/23/32/184372332.db2.gz DSEBXAATCKANQI-INIZCTEOSA-N 0 0 323.352 2.072 50 30 DEEARN N#Cc1ccc(NC[C@@H]2CCN(Cc3nnc(C4CC4)o3)C2)nc1 ZINC000065494330 184354642 /nfs/dbraw/zinc/35/46/42/184354642.db2.gz FSGYSQAPRMKLDU-ZDUSSCGKSA-N 0 0 324.388 2.148 50 30 DEEARN CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)Nc2ccccc2)n1 ZINC000156232575 197097516 /nfs/dbraw/zinc/09/75/16/197097516.db2.gz IMCLGGBSWOUXPS-UHFFFAOYSA-N 0 0 311.345 2.087 50 30 DEEARN CCc1nn(Cc2cnc(Cl)c(F)c2)c(=O)c(C#N)c1CC ZINC000521395238 257240930 /nfs/dbraw/zinc/24/09/30/257240930.db2.gz FYPMEGRKNHZUFV-UHFFFAOYSA-N 0 0 320.755 2.476 50 30 DEEARN C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000071796781 184844435 /nfs/dbraw/zinc/84/44/35/184844435.db2.gz PWKULGGAIKIAEH-XJKSGUPXSA-N 0 0 324.384 2.423 50 30 DEEARN CC(C)Cn1nnnc1SCCOc1cccc(C#N)c1 ZINC000071961658 184913932 /nfs/dbraw/zinc/91/39/32/184913932.db2.gz PDPYEVSTSVPCIY-UHFFFAOYSA-N 0 0 303.391 2.372 50 30 DEEARN CCOC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C#N)C1 ZINC000006319029 134475117 /nfs/dbraw/zinc/47/51/17/134475117.db2.gz CSEZEUWKFYKQJD-NSHDSACASA-N 0 0 303.318 2.246 50 30 DEEARN CCOC1(OCC)CCN(C(=O)OC(C)(C)C)[C@@H](C=O)C1 ZINC000016124506 286009261 /nfs/dbraw/zinc/00/92/61/286009261.db2.gz 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/nfs/dbraw/zinc/71/20/17/401712017.db2.gz YHORZHLFYHJXIJ-UHFFFAOYSA-N 0 0 317.126 2.216 50 30 DEEARN CC1(C)[C@H](C(=O)ON2C(=O)CCC2=O)[C@H]1C=C(Cl)Cl ZINC000002837444 401718852 /nfs/dbraw/zinc/71/88/52/401718852.db2.gz BXFJSNCLAUFKOY-LDWIPMOCSA-N 0 0 306.145 2.185 50 30 DEEARN COc1ccc(-c2nc3c(n2O)CCC/C3=N\O)cc1OC ZINC000013510036 401800542 /nfs/dbraw/zinc/80/05/42/401800542.db2.gz PSYRDLDGISZWPS-LICLKQGHSA-N 0 0 303.318 2.319 50 30 DEEARN C#CCN1CCCC[C@@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000075137916 401751368 /nfs/dbraw/zinc/75/13/68/401751368.db2.gz NTWSFAWVUQTUQA-XJKSGUPXSA-N 0 0 310.401 2.228 50 30 DEEARN Cc1cc(C(=O)ONC(=N)c2ccc(C(F)(F)F)cc2)no1 ZINC000008536191 401753962 /nfs/dbraw/zinc/75/39/62/401753962.db2.gz GSEFZXMZTVCCHD-UHFFFAOYSA-N 0 0 313.235 2.479 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009088274 401759185 /nfs/dbraw/zinc/75/91/85/401759185.db2.gz DUSQFCBZPOIZEK-AWEZNQCLSA-N 0 0 324.292 2.461 50 30 DEEARN CCc1nnc(NC(=O)CSc2ncccc2C#N)s1 ZINC000009295651 401761105 /nfs/dbraw/zinc/76/11/05/401761105.db2.gz LYYAHOPAQJAOSP-UHFFFAOYSA-N 0 0 305.388 2.098 50 30 DEEARN N#Cc1ccc(CN2C(=O)CN(C3CCCC3)C2=O)c(F)c1 ZINC000113007358 401765462 /nfs/dbraw/zinc/76/54/62/401765462.db2.gz NKUPEXZQGNUQQQ-UHFFFAOYSA-N 0 0 301.321 2.404 50 30 DEEARN Cc1nnc(SC[C@@H](O)COc2ccc(C#N)cc2)s1 ZINC000011675634 401775475 /nfs/dbraw/zinc/77/54/75/401775475.db2.gz FULDRYLRRFMJBF-NSHDSACASA-N 0 0 307.400 2.250 50 30 DEEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@@]1(CC)CCC(=O)N1 ZINC000011966890 401778211 /nfs/dbraw/zinc/77/82/11/401778211.db2.gz RQGCWYHFXFTLJS-PBHICJAKSA-N 0 0 322.449 2.213 50 30 DEEARN C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC ZINC000012377505 401784484 /nfs/dbraw/zinc/78/44/84/401784484.db2.gz VWXAJYOVPMWZMK-UHFFFAOYSA-N 0 0 322.434 2.282 50 30 DEEARN CONC=NC(=O)c1c(OC)ccnc1Oc1ccccc1 ZINC000013132910 401796916 /nfs/dbraw/zinc/79/69/16/401796916.db2.gz NCSAWDDXAZUIQN-UHFFFAOYSA-N 0 0 301.302 2.202 50 30 DEEARN N#Cc1ccnc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000024202210 401829080 /nfs/dbraw/zinc/82/90/80/401829080.db2.gz JYCRNELLFPZJLF-UHFFFAOYSA-N 0 0 309.329 2.188 50 30 DEEARN Cc1nn(Cc2cc(F)cc3cccnc32)c(=O)c(C#N)c1C ZINC000031617532 401872205 /nfs/dbraw/zinc/87/22/05/401872205.db2.gz SHADQIIGRNMKBP-UHFFFAOYSA-N 0 0 308.316 2.467 50 30 DEEARN N#CCSc1nc2ccccc2c(=O)n1Cc1cccnc1 ZINC000028343655 401851602 /nfs/dbraw/zinc/85/16/02/401851602.db2.gz WXOIEGQAGWBOFX-UHFFFAOYSA-N 0 0 308.366 2.455 50 30 DEEARN N#Cc1ccc(NCc2ccc(CN3CCOCC3)cc2)nc1 ZINC000028757713 401853042 /nfs/dbraw/zinc/85/30/42/401853042.db2.gz OQZHULNPFXJGJB-UHFFFAOYSA-N 0 0 308.385 2.398 50 30 DEEARN C=CCNc1ccc(C(=O)NCc2noc(C(C)C)n2)cn1 ZINC000014957210 401814484 /nfs/dbraw/zinc/81/44/84/401814484.db2.gz NQVSNMMLGRXPGJ-UHFFFAOYSA-N 0 0 301.350 2.116 50 30 DEEARN C=CCNc1ncnc2sc(C(=O)N(C)CCOC)c(C)c21 ZINC000015072204 401816122 /nfs/dbraw/zinc/81/61/22/401816122.db2.gz GRMXMVPORGHSIS-UHFFFAOYSA-N 0 0 320.418 2.316 50 30 DEEARN Cc1ccc(CNC(=O)C(C)(C)C#N)c(O[C@@H]2CCOC2)c1 ZINC000089623589 401954951 /nfs/dbraw/zinc/95/49/51/401954951.db2.gz CGBDMZCKWVNINA-CQSZACIVSA-N 0 0 302.374 2.329 50 30 DEEARN N#Cc1ccc(OCC(=O)Nc2n[nH]c(-c3ccccn3)n2)cc1 ZINC000047343381 401981541 /nfs/dbraw/zinc/98/15/41/401981541.db2.gz YFOXDTDTTGCIEQ-UHFFFAOYSA-N 0 0 320.312 2.405 50 30 DEEARN CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C ZINC000095871093 402034449 /nfs/dbraw/zinc/03/44/49/402034449.db2.gz SAPOKSCJFHTFLH-UHFFFAOYSA-N 0 0 324.450 2.413 50 30 DEEARN C=CCn1c(C)cc(C(=O)CN2C(=O)CC(C)(C)C2=O)c1C ZINC000095957820 402037000 /nfs/dbraw/zinc/03/70/00/402037000.db2.gz SNKKDTNMPQNFJB-UHFFFAOYSA-N 0 0 302.374 2.259 50 30 DEEARN CN(C)c1cccc(OC[C@@H](O)COc2ccc(C#N)cc2)c1 ZINC000095974912 402039712 /nfs/dbraw/zinc/03/97/12/402039712.db2.gz BANSPVJFGVMOIA-INIZCTEOSA-N 0 0 312.369 2.443 50 30 DEEARN C[C@@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1ccnc1 ZINC000053211517 402053094 /nfs/dbraw/zinc/05/30/94/402053094.db2.gz DADNITALGZHTAZ-HNNXBMFYSA-N 0 0 323.400 2.055 50 30 DEEARN C=CCn1cc(CN[C@H](C(=O)N(C)C)c2ccccc2)c(C)n1 ZINC000055088260 402075497 /nfs/dbraw/zinc/07/54/97/402075497.db2.gz BXVXYYZUINPGBB-KRWDZBQOSA-N 0 0 312.417 2.297 50 30 DEEARN CC(C)c1cnc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)o1 ZINC000096406034 402079079 /nfs/dbraw/zinc/07/90/79/402079079.db2.gz YDRCXBBUHWHWKB-UHFFFAOYSA-N 0 0 319.386 2.490 50 30 DEEARN C=CCn1cc(CN2CCN(C(=O)C(C)(C)C)CC2)c(C)n1 ZINC000055326584 402079691 /nfs/dbraw/zinc/07/96/91/402079691.db2.gz MZJSSLGJKIHRMY-UHFFFAOYSA-N 0 0 304.438 2.068 50 30 DEEARN N#Cc1ccc(NCCCN2C(=O)COc3ccccc32)nc1 ZINC000096429666 402085431 /nfs/dbraw/zinc/08/54/31/402085431.db2.gz GLCXEHMUIQNURO-UHFFFAOYSA-N 0 0 308.341 2.181 50 30 DEEARN N#Cc1ccnc(N2CCN(C(=O)C3(C#N)CCCCC3)CC2)c1 ZINC000057429433 402094869 /nfs/dbraw/zinc/09/48/69/402094869.db2.gz LKXGSYXYOSXRDH-UHFFFAOYSA-N 0 0 323.400 2.076 50 30 DEEARN Cc1nn(CC(C)C)c(C)c1S(=O)(=O)N(C)C1(C#N)CCC1 ZINC000096502823 402097993 /nfs/dbraw/zinc/09/79/93/402097993.db2.gz 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402223801 /nfs/dbraw/zinc/22/38/01/402223801.db2.gz OAFHPCHXBKEMNZ-UHFFFAOYSA-N 0 0 317.418 2.219 50 30 DEEARN C[C@@H](O)CN(CC(=O)Nc1sccc1C#N)c1ccccc1 ZINC000069490643 402226497 /nfs/dbraw/zinc/22/64/97/402226497.db2.gz AZJFLTRIGFCCMR-GFCCVEGCSA-N 0 0 315.398 2.446 50 30 DEEARN CCc1nn(C[C@@H](O)c2ccc(F)cc2)c(=O)c(C#N)c1CC ZINC000069660479 402236800 /nfs/dbraw/zinc/23/68/00/402236800.db2.gz UNMVWMTUTARLDL-MRXNPFEDSA-N 0 0 315.348 2.112 50 30 DEEARN C=CCO[C@H](C)C(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O ZINC000069951448 402252950 /nfs/dbraw/zinc/25/29/50/402252950.db2.gz JONFSODMYOFKGS-DGCLKSJQSA-N 0 0 322.792 2.153 50 30 DEEARN N#Cc1ccc(OCC(=O)N2CCCC[C@H]2Cn2cccn2)cc1 ZINC000069972734 402253489 /nfs/dbraw/zinc/25/34/89/402253489.db2.gz OCLLPNJJSKCVOH-INIZCTEOSA-N 0 0 324.384 2.215 50 30 DEEARN Cc1cccc([C@H](C)NC(=O)C(=O)Nc2ccc(C#N)cn2)c1C ZINC000225688617 402321996 /nfs/dbraw/zinc/32/19/96/402321996.db2.gz WOSBWGIMGJSKTB-ZDUSSCGKSA-N 0 0 322.368 2.386 50 30 DEEARN CCOC(=O)c1cnc(C(C)=Cc2cc(C#N)cs2)[nH]c1=O ZINC000225708351 402322259 /nfs/dbraw/zinc/32/22/59/402322259.db2.gz GMOGRSLBOKDLGD-WTKPLQERSA-N 0 0 315.354 2.440 50 30 DEEARN C#Cc1cccc(NC(=O)CN(C)c2nnc(C3CC3)s2)c1 ZINC000195575560 402273244 /nfs/dbraw/zinc/27/32/44/402273244.db2.gz IHGIRYWLZXOLKK-UHFFFAOYSA-N 0 0 312.398 2.472 50 30 DEEARN C[C@H](CC#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000071830902 402285427 /nfs/dbraw/zinc/28/54/27/402285427.db2.gz PKJWKGHEXVJROQ-CYBMUJFWSA-N 0 0 305.809 2.329 50 30 DEEARN COC(=O)[C@H](c1cccc(C#N)c1)N1CCC[C@@H](c2ncc[nH]2)C1 ZINC000221838541 402305115 /nfs/dbraw/zinc/30/51/15/402305115.db2.gz VMEJVALDIXOOLE-CVEARBPZSA-N 0 0 324.384 2.375 50 30 DEEARN N#Cc1cccnc1N1C[C@@H]2[C@H](C1)OCCN2Cc1ccccc1 ZINC000229881840 402345489 /nfs/dbraw/zinc/34/54/89/402345489.db2.gz XJKQJMGWNXAIQE-MSOLQXFVSA-N 0 0 320.396 2.043 50 30 DEEARN CC(C)[C@@H](NC(=O)Cc1ccc(OCC#N)cc1)c1ncon1 ZINC000170617807 402507673 /nfs/dbraw/zinc/50/76/73/402507673.db2.gz HIDBFAZJHZXFQA-OAHLLOKOSA-N 0 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C=C[C@](C)(CC)C(=O)NCCN1C(=O)c2ccccc2C1=O ZINC000097104355 337382206 /nfs/dbraw/zinc/38/22/06/337382206.db2.gz OXIYEHUWTSROQY-QGZVFWFLSA-N 0 0 300.358 2.001 50 30 DEEARN C#CCOC[C@@H]1CCCN(C(=O)COc2ccccc2F)C1 ZINC000049031667 518306681 /nfs/dbraw/zinc/30/66/81/518306681.db2.gz YNKCTSRRFDASBF-CQSZACIVSA-N 0 0 305.349 2.093 50 30 DEEARN C=CCc1ccccc1OCCSc1nc(N)cc(=O)[nH]1 ZINC000016527123 519145759 /nfs/dbraw/zinc/14/57/59/519145759.db2.gz WZCFFFOHQDVJKM-UHFFFAOYSA-N 0 0 303.387 2.252 50 30 DEEARN CC(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 ZINC000023641406 519838661 /nfs/dbraw/zinc/83/86/61/519838661.db2.gz CSQYMLQQRISCQX-UHFFFAOYSA-N 0 0 321.446 2.030 50 30 DEEARN CC[C@H](C#N)NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1 ZINC000058223718 523751143 /nfs/dbraw/zinc/75/11/43/523751143.db2.gz FAKKZPGPHOTTFI-NWDGAFQWSA-N 0 0 305.403 2.019 50 30 DEEARN COc1ccccc1C(N)=NOCC(=O)N(C)C1CCCCC1 ZINC000039992596 524311797 /nfs/dbraw/zinc/31/17/97/524311797.db2.gz VRMHHWOITFDZBD-UHFFFAOYSA-N 0 0 319.405 2.123 50 30 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Cc1c(CN2CCN(Cc3ncccc3C)CC2)cc(C#N)n1C ZINC000072146340 191052712 /nfs/dbraw/zinc/05/27/12/191052712.db2.gz HFEIAUUKHAFFHQ-UHFFFAOYSA-N 0 0 323.444 2.226 50 30 DEEARN N#Cc1ccc(C(F)(F)F)nc1NCC1(C(N)=O)CCCC1 ZINC000072286180 191104895 /nfs/dbraw/zinc/10/48/95/191104895.db2.gz ZJUADWCWDYAYCV-UHFFFAOYSA-N 0 0 312.295 2.430 50 30 DEEARN Cc1ccc([C@@H](CNc2ccncc2C#N)N2CCOCC2)o1 ZINC000225613074 186283300 /nfs/dbraw/zinc/28/33/00/186283300.db2.gz UDYYAISRZKGVPT-MRXNPFEDSA-N 0 0 312.373 2.340 50 30 DEEARN COc1ccc2[nH]c3c(ncn(/N=C/c4ccccn4)c3=O)c2c1 ZINC000000502146 180808901 /nfs/dbraw/zinc/80/89/01/180808901.db2.gz KSHRQXVUPKFAAE-AWQFTUOYSA-N 0 0 319.324 2.164 50 30 DEEARN CN(C)S(=O)(=O)c1cccc(COc2ccc(C#N)cc2)c1 ZINC000003327302 181006039 /nfs/dbraw/zinc/00/60/39/181006039.db2.gz WPEZZLBSFZAVMO-UHFFFAOYSA-N 0 0 316.382 2.388 50 30 DEEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(N)=O ZINC000003301986 181002041 /nfs/dbraw/zinc/00/20/41/181002041.db2.gz OUUWRBGBBCDBSX-UHFFFAOYSA-N 0 0 312.350 2.352 50 30 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DEEARN C=CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1 ZINC000009737910 401765743 /nfs/dbraw/zinc/76/57/43/401765743.db2.gz CVQWNHIEMKEHCE-UHFFFAOYSA-N 0 0 304.371 2.146 50 30 DEEARN C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1 ZINC000012983413 401794949 /nfs/dbraw/zinc/79/49/49/401794949.db2.gz BMDLSFLJXGJJPU-UHFFFAOYSA-N 0 0 304.305 2.146 50 30 DEEARN COc1ccc(C)cc1NN=C1C(N)=NN(c2ccccc2)C1=O ZINC000017750278 401820843 /nfs/dbraw/zinc/82/08/43/401820843.db2.gz DDAYNQISXDNCGI-HMMYKYKNSA-N 0 0 323.356 2.091 50 30 DEEARN C[C@@H]1C2C(=O)C[C@H](c3cccs3)CC2=Nc2nc(N)nn21 ZINC000018197844 401821358 /nfs/dbraw/zinc/82/13/58/401821358.db2.gz HBNCTPAQPJPAGQ-HTQZYQBOSA-N 0 0 301.375 2.309 50 30 DEEARN N#Cc1ccc(CN2CCC[C@H]2C(=O)NCc2ccco2)cc1 ZINC000031557445 401871724 /nfs/dbraw/zinc/87/17/24/401871724.db2.gz DNKSDNQLWDJVIT-KRWDZBQOSA-N 0 0 309.369 2.432 50 30 DEEARN N#Cc1cccc(C(=O)N2CCC(N3CCCCC3=O)CC2)c1 ZINC000084364043 401905129 /nfs/dbraw/zinc/90/51/29/401905129.db2.gz SFGGNHMIFQOGOJ-UHFFFAOYSA-N 0 0 311.385 2.175 50 30 DEEARN C#CCN(CCCc1ccccc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000084693691 401909248 /nfs/dbraw/zinc/90/92/48/401909248.db2.gz WKYNVBBTBQEWKE-QGZVFWFLSA-N 0 0 305.443 2.050 50 30 DEEARN C=CCNC(=O)c1ccc(NCCc2nc(C)cs2)nc1 ZINC000089705560 401958619 /nfs/dbraw/zinc/95/86/19/401958619.db2.gz LBCNJXRMHITYMT-UHFFFAOYSA-N 0 0 302.403 2.417 50 30 DEEARN N#CC1(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1 ZINC000089768276 401961796 /nfs/dbraw/zinc/96/17/96/401961796.db2.gz VOMDFPGYKMQLHN-UHFFFAOYSA-N 0 0 310.107 2.143 50 30 DEEARN C[C@@H](CCO)N(Cc1ccccc1)C(=O)c1ccc(C#N)cn1 ZINC000089370830 401943837 /nfs/dbraw/zinc/94/38/37/401943837.db2.gz TUZOLFLJWPWURB-AWEZNQCLSA-N 0 0 309.369 2.367 50 30 DEEARN N#Cc1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(O)c(O)c1 ZINC000049547629 402019388 /nfs/dbraw/zinc/01/93/88/402019388.db2.gz PXEYQNYJKHBBLC-INIZCTEOSA-N 0 0 322.324 2.188 50 30 DEEARN O=C(Nc1n[nH]c(-c2ccc(Cl)cc2)n1)[C@H]1CC1[N+](=O)[O-] ZINC000095349724 402026619 /nfs/dbraw/zinc/02/66/19/402026619.db2.gz 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Cc1nnc(N2CC[C@H](CNc3ccccn3)C2)c(C#N)c1C ZINC000097200885 402116051 /nfs/dbraw/zinc/11/60/51/402116051.db2.gz GDRODGBQTYIZTI-CQSZACIVSA-N 0 0 308.389 2.299 50 30 DEEARN COc1cc(C#N)ccc1OCc1nc2ccccc2n(C)c1=O ZINC000097201100 402116077 /nfs/dbraw/zinc/11/60/77/402116077.db2.gz MGIZAROTPIGPMC-UHFFFAOYSA-N 0 0 321.336 2.393 50 30 DEEARN Cc1cc(C)n(CCCNc2ncnc3c2cnn3CCC#N)n1 ZINC000097199978 402116125 /nfs/dbraw/zinc/11/61/25/402116125.db2.gz QCMBOYLKWSBUIH-UHFFFAOYSA-N 0 0 324.392 2.056 50 30 DEEARN CCc1nc(CN2CCCN(c3ccc(C#N)cc3)CC2)no1 ZINC000054316915 402066023 /nfs/dbraw/zinc/06/60/23/402066023.db2.gz MGMQOQHASGIHNF-UHFFFAOYSA-N 0 0 311.389 2.216 50 30 DEEARN CCNC(=O)CC1S/C(=N\c2ccccc2C)N(C)C1=O ZINC000100204712 402140288 /nfs/dbraw/zinc/14/02/88/402140288.db2.gz FDXKWQUWOLZNDX-JTFSYWPOSA-N 0 0 305.403 2.083 50 30 DEEARN C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCS1(=O)=O ZINC000097378406 402123310 /nfs/dbraw/zinc/12/33/10/402123310.db2.gz WFNYBEJXSHYVIQ-SECBINFHSA-N 0 0 318.320 2.200 50 30 DEEARN COCc1nn2c(nnc(C#N)c2N)c1-c1cccc(Cl)c1 ZINC000101264954 402144228 /nfs/dbraw/zinc/14/42/28/402144228.db2.gz VGLHQVZOWFLUTO-UHFFFAOYSA-N 0 0 314.736 2.045 50 30 DEEARN COc1ccccc1NC1=C([N+](=O)[O-])[C@@H](O)Oc2ccccc21 ZINC000103584544 402193129 /nfs/dbraw/zinc/19/31/29/402193129.db2.gz CVJLWTZGTVFBLE-BPHLLFOLSA-N 0 0 314.297 2.172 50 30 DEEARN COc1cc([C@H](C#N)NC(=O)[C@H]2C[C@@H]2C)cc(OC)c1OC ZINC000067701383 402168750 /nfs/dbraw/zinc/16/87/50/402168750.db2.gz WIDSDGFNWIJTDF-DLOVCJGASA-N 0 0 304.346 2.049 50 30 DEEARN Cc1nc(C)c(Cn2ccc3nc(O)c(C#N)cc3c2=O)s1 ZINC000067724267 402170082 /nfs/dbraw/zinc/17/00/82/402170082.db2.gz NWRUPGFMSDRIAV-UHFFFAOYSA-N 0 0 312.354 2.095 50 30 DEEARN COc1ccccc1C(C)=CC(O)=C(C#N)C(=O)NC(C)C ZINC000102767060 402171758 /nfs/dbraw/zinc/17/17/58/402171758.db2.gz OGMXHRHPCQSNCX-BRADTZPFSA-N 0 0 300.358 2.332 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)[C@@H](NC(=O)c1ccco1)C(C)C ZINC000069415617 402222534 /nfs/dbraw/zinc/22/25/34/402222534.db2.gz 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N#Cc1ccc(C(=O)N[C@H]2CC[C@H](Oc3ncccn3)CC2)cc1 ZINC000240122665 402442414 /nfs/dbraw/zinc/44/24/14/402442414.db2.gz WGFQKBNWDMRTRS-WKILWMFISA-N 0 0 322.368 2.468 50 30 DEEARN CCOC(=O)c1cnn(CC(=O)c2ccc(C)s2)c1C#N ZINC000241316890 402443196 /nfs/dbraw/zinc/44/31/96/402443196.db2.gz LVSWWCIZPBLAOZ-UHFFFAOYSA-N 0 0 303.343 2.184 50 30 DEEARN COc1ccc2c(c1)CN(CC(=O)N[C@@](C)(C#N)C(C)C)CC2 ZINC000170593148 402506208 /nfs/dbraw/zinc/50/62/08/402506208.db2.gz WSRADXDHPIGMOZ-SFHVURJKSA-N 0 0 315.417 2.108 50 30 DEEARN CCOc1ccccc1CN(C)C(=O)C1(C#N)CCOCC1 ZINC000171763355 402619495 /nfs/dbraw/zinc/61/94/95/402619495.db2.gz NCYOYKZMSKFEPF-UHFFFAOYSA-N 0 0 302.374 2.364 50 30 DEEARN COC(=O)c1ccccc1NC(=O)CON=Cc1ccccc1 ZINC000252626689 402659766 /nfs/dbraw/zinc/65/97/66/402659766.db2.gz RDQWBPDAQUDAKK-UHFFFAOYSA-N 0 0 312.325 2.462 50 30 DEEARN CC[C@@]1(C)NC(=O)N(N=C2CCCOc3ccc(F)cc32)C1=O ZINC000254489169 402670914 /nfs/dbraw/zinc/67/09/14/402670914.db2.gz STNSWUQIYSUMRF-MRXNPFEDSA-N 0 0 319.336 2.423 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ZINC000058345520 518324543 /nfs/dbraw/zinc/32/45/43/518324543.db2.gz DQOJVBKQAZTYAD-AWEZNQCLSA-N 0 0 301.386 2.172 50 30 DEEARN CC(C)(C#CCN1CCOCC1)OCCOCc1ccccc1 ZINC000020230921 518504384 /nfs/dbraw/zinc/50/43/84/518504384.db2.gz JONMYJMHWAFKQI-UHFFFAOYSA-N 0 0 317.429 2.334 50 30 DEEARN C=CCN(CCSc1ccccc1)C(=O)CN1CCCC1=O ZINC000055211677 518774313 /nfs/dbraw/zinc/77/43/13/518774313.db2.gz HAHOMTAAXABUCZ-UHFFFAOYSA-N 0 0 318.442 2.416 50 30 DEEARN C=CCN(CCc1ccccc1)C(=O)N[C@H](C)c1nncn1C ZINC000065606189 518774666 /nfs/dbraw/zinc/77/46/66/518774666.db2.gz BURJRRMHCQOISW-CQSZACIVSA-N 0 0 313.405 2.316 50 30 DEEARN C[C@](C#N)(NC(=O)CSc1nnc(C2CC2)s1)C1CC1 ZINC000080618046 525138597 /nfs/dbraw/zinc/13/85/97/525138597.db2.gz ZADQGVJOZSBGKM-CYBMUJFWSA-N 0 0 308.432 2.316 50 30 DEEARN O=C(O/N=C\c1ccc(O)cc1O)c1cccc([N+](=O)[O-])c1 ZINC000048860845 526414384 /nfs/dbraw/zinc/41/43/84/526414384.db2.gz LOVGNHSKHALZDJ-NVNXTCNLSA-N 0 0 302.242 2.197 50 30 DEEARN N#CC1(C(=O)NCc2cccc(Cn3cncn3)c2)CCCC1 ZINC000058282484 526432112 /nfs/dbraw/zinc/43/21/12/526432112.db2.gz XMSUKIFJOFYUET-UHFFFAOYSA-N 0 0 309.373 2.027 50 30 DEEARN N#CCNC(=O)CN[C@@H](c1cccc(Cl)c1)c1ccccn1 ZINC000079111159 526471390 /nfs/dbraw/zinc/47/13/90/526471390.db2.gz RUTCHJFEYNEXHP-INIZCTEOSA-N 0 0 314.776 2.054 50 30 DEEARN N=C(NOC(=O)CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004934871 526808551 /nfs/dbraw/zinc/80/85/51/526808551.db2.gz BACPBWYFBUCRHK-UHFFFAOYSA-N 0 0 313.313 2.391 50 30 DEEARN N=C(NOC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccncc1 ZINC000004723520 526810628 /nfs/dbraw/zinc/81/06/28/526810628.db2.gz SHCYTESUGNVLSO-UHFFFAOYSA-N 0 0 320.692 2.121 50 30 DEEARN CC(C)(C)NC(=O)N1CCC(NC(=O)c2cc[nH]c(=O)c2)CC1 ZINC000330645705 527557786 /nfs/dbraw/zinc/55/77/86/527557786.db2.gz UGCFXPXYQDWAHI-UHFFFAOYSA-N 0 0 320.393 2.269 50 30 DEEARN O=C(COc1ccccc1OCC(F)(F)F)Nc1nc[nH]n1 ZINC000067907867 527587036 /nfs/dbraw/zinc/58/70/36/527587036.db2.gz OORLUTCRRJJNPR-UHFFFAOYSA-N 0 0 316.239 2.413 50 30 DEEARN Cc1noc(C)c1CON=CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000254588512 685197629 /nfs/dbraw/zinc/19/76/29/685197629.db2.gz AJQOAYQLMSUTNW-UHFFFAOYSA-N 0 0 318.289 2.341 50 30 DEEARN C[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1cc2n(n1)CCCC2 ZINC000585126711 790321311 /nfs/dbraw/zinc/32/13/11/790321311.db2.gz GQBPUKJXNSLUBM-CYBMUJFWSA-N 0 0 323.400 2.380 50 30 DEEARN C=C(C)C[C@H](C)C(=O)N[C@@H]1C[C@@H](C(=O)OC(C)(C)C)C[C@H]1O ZINC000585126934 790318854 /nfs/dbraw/zinc/31/88/54/790318854.db2.gz LSHDXNMIEBOCNF-REWJHTLYSA-N 0 0 311.422 2.186 50 30 DEEARN Cc1coc(-c2ccc(C)c(S(=O)(=O)N[C@H](C)C#N)c2)n1 ZINC000585129784 790324593 /nfs/dbraw/zinc/32/45/93/790324593.db2.gz WDNXBZRIVBUSCQ-SNVBAGLBSA-N 0 0 305.359 2.149 50 30 DEEARN C#CCCCC(=O)Nc1ccccc1C(=O)N=S(C)(C)=O ZINC000585086603 778823367 /nfs/dbraw/zinc/82/33/67/778823367.db2.gz VRXQHZGHUUXVKJ-UHFFFAOYSA-N 0 0 306.387 2.296 50 30 DEEARN Cc1noc([C@@H]2CCCN2Cc2cc(C#CCO)cs2)n1 ZINC000828644574 783837124 /nfs/dbraw/zinc/83/71/24/783837124.db2.gz 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185358086 /nfs/dbraw/zinc/35/80/86/185358086.db2.gz ZQMKHKJGLQZATE-KRWDZBQOSA-N 0 0 300.402 2.495 50 30 DEEARN Cc1ccn(-c2cc(COC(=O)c3cc(C#N)cn3C)ccn2)n1 ZINC000095409377 185357052 /nfs/dbraw/zinc/35/70/52/185357052.db2.gz DCNWDEBWKIABGP-UHFFFAOYSA-N 0 0 321.340 2.143 50 30 DEEARN CC(=O)NCCNC(=O)Nc1cc(C(C)(C)C)sc1C#N ZINC000095446365 185367679 /nfs/dbraw/zinc/36/76/79/185367679.db2.gz VTLOAPQXPRHXDM-UHFFFAOYSA-N 0 0 308.407 2.175 50 30 DEEARN C#CCNC(=O)CC(=O)Nc1ccc(Cl)c(OC(F)F)c1 ZINC000097079994 185406418 /nfs/dbraw/zinc/40/64/18/185406418.db2.gz YVRDLSCAUFCJLM-UHFFFAOYSA-N 0 0 316.691 2.019 50 30 DEEARN N#Cc1cc(NC2CCN(c3ncccn3)CC2)ccc1[N+](=O)[O-] ZINC000097144468 185415600 /nfs/dbraw/zinc/41/56/00/185415600.db2.gz PHHFBVKXCKXNHA-UHFFFAOYSA-N 0 0 324.344 2.337 50 30 DEEARN CC[C@@H](N[C@@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1 ZINC000083032514 539387136 /nfs/dbraw/zinc/38/71/36/539387136.db2.gz HNIZDCISBMLROX-ZIAGYGMSSA-N 0 0 314.345 2.205 50 30 DEEARN Cc1cc(F)ccc1CN(C)S(=O)(=O)N(C)[C@@H](C)CC#N ZINC000225754445 201742050 /nfs/dbraw/zinc/74/20/50/201742050.db2.gz HTHVCHQUHQBOMP-LBPRGKRZSA-N 0 0 313.398 2.045 50 30 DEEARN Cc1cccc(OCC(=O)[C@H](C#N)C(=O)Nc2ccccn2)c1 ZINC000104055866 539437523 /nfs/dbraw/zinc/43/75/23/539437523.db2.gz DDYSOIWLAPYORE-AWEZNQCLSA-N 0 0 309.325 2.116 50 30 DEEARN N#Cc1ccc(N[C@H]2CC(=O)N(Cc3cccc(F)c3)C2)nc1 ZINC000072138850 191047694 /nfs/dbraw/zinc/04/76/94/191047694.db2.gz YISZYDPRLSQATN-HNNXBMFYSA-N 0 0 310.332 2.305 50 30 DEEARN C[C@H](Nc1cc(N2CCC[C@@H]2CO)ncn1)c1ccc(C#N)cc1 ZINC000072276104 191097832 /nfs/dbraw/zinc/09/78/32/191097832.db2.gz GQYQOBSFIAZYIL-XJKSGUPXSA-N 0 0 323.400 2.482 50 30 DEEARN O=C(C[n+]1cccc([O-])c1)Nc1ccc(Br)cc1 ZINC000003209416 180991599 /nfs/dbraw/zinc/99/15/99/180991599.db2.gz HMJRIJDCCOUTDL-UHFFFAOYSA-O 0 0 308.155 2.081 50 30 DEEARN Cc1ccc(-c2csc3ncn(N=CN(C)C)c(=O)c23)o1 ZINC000004144183 353992497 /nfs/dbraw/zinc/99/24/97/353992497.db2.gz HRUAQXCFCFQWOF-UHFFFAOYSA-N 0 0 302.359 2.379 50 30 DEEARN CC(=O)Nc1nonc1-c1nc2ccccc2n1CCCC#N ZINC000003894114 181053837 /nfs/dbraw/zinc/05/38/37/181053837.db2.gz QHXSTQWUICTUTF-UHFFFAOYSA-N 0 0 310.317 2.348 50 30 DEEARN CC1=C(C(=O)OCCC#N)[C@@H](c2ccccc2Cl)NC(=O)N1 ZINC000004113706 181075446 /nfs/dbraw/zinc/07/54/46/181075446.db2.gz FNFIPRUVEKGLDI-CYBMUJFWSA-N 0 0 319.748 2.425 50 30 DEEARN C=CCn1c(SCC(=O)OC)nnc1-c1ccccc1OC ZINC000004197254 181084704 /nfs/dbraw/zinc/08/47/04/181084704.db2.gz LTKTVBHJJJOLFC-UHFFFAOYSA-N 0 0 319.386 2.405 50 30 DEEARN Oc1cccc(C=NNc2nn3cnnc3c3ccccc32)c1 ZINC000004279456 181091242 /nfs/dbraw/zinc/09/12/42/181091242.db2.gz WUVOBSZNHZDHIR-RQZCQDPDSA-N 0 0 304.313 2.429 50 30 DEEARN Cc1ccc(NC(=O)COCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000004700032 181139255 /nfs/dbraw/zinc/13/92/55/181139255.db2.gz CNVUVRQCHBBTRY-UHFFFAOYSA-N 0 0 323.352 2.461 50 30 DEEARN CC[C@@H](C)NC(=O)CSc1nc(C)cc(COC)c1C#N ZINC000004973665 181182046 /nfs/dbraw/zinc/18/20/46/181182046.db2.gz XPPOOYXLTOENHG-SNVBAGLBSA-N 0 0 307.419 2.415 50 30 DEEARN C#CCNC(=O)c1ccccc1NC(=O)[C@H](OC)c1ccccc1 ZINC000097236541 355703980 /nfs/dbraw/zinc/70/39/80/355703980.db2.gz FCCRSCUVFIFRCR-QGZVFWFLSA-N 0 0 322.364 2.376 50 30 DEEARN C=C(Br)CNC(=O)N[C@H]1CCO[C@H](C2CC2)C1 ZINC000119519213 355786893 /nfs/dbraw/zinc/78/68/93/355786893.db2.gz XGVKMKFMXBRAAF-QWRGUYRKSA-N 0 0 303.200 2.152 50 30 DEEARN COCCN(CC1(C)CCOCC1)C(=O)c1ccc(C#N)cc1 ZINC000169792596 355984821 /nfs/dbraw/zinc/98/48/21/355984821.db2.gz RIVCUNVMGFHREP-UHFFFAOYSA-N 0 0 316.401 2.464 50 30 DEEARN N#Cc1cccc(NC(=O)COC(=O)c2n[nH]c3ccccc32)c1 ZINC000005560364 181257490 /nfs/dbraw/zinc/25/74/90/181257490.db2.gz UGGIXOCQFLULJE-UHFFFAOYSA-N 0 0 320.308 2.230 50 30 DEEARN COc1ccccc1[C@H](C#N)NC(=O)[C@H](O)C1CCCCC1 ZINC000225478819 356276588 /nfs/dbraw/zinc/27/65/88/356276588.db2.gz SEEHVWYVXIGLTE-GOEBONIOSA-N 0 0 302.374 2.317 50 30 DEEARN N#Cc1ccc(N2CCN(c3nccs3)CC2)c([N+](=O)[O-])c1 ZINC000008744607 283162225 /nfs/dbraw/zinc/16/22/25/283162225.db2.gz 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184319273 /nfs/dbraw/zinc/31/92/73/184319273.db2.gz JZPDOYBLRNXUNY-MRXNPFEDSA-N 0 0 322.368 2.337 50 30 DEEARN CCc1c(C(=O)N(CC)C[C@@H](C)C#N)cnn1-c1ccccn1 ZINC000065608948 184372470 /nfs/dbraw/zinc/37/24/70/184372470.db2.gz IXGVNJJNAPNAHT-ZDUSSCGKSA-N 0 0 311.389 2.451 50 30 DEEARN COCCN(CCC#N)S(=O)(=O)/C=C/c1ccc(C)cc1 ZINC000069352005 184509060 /nfs/dbraw/zinc/50/90/60/184509060.db2.gz CIGRPZVOBVFZDP-MDWZMJQESA-N 0 0 308.403 2.158 50 30 DEEARN C=CCc1cccc2cc(C(=O)NC[C@H]3CCCO3)c(=O)oc21 ZINC000000617571 257262617 /nfs/dbraw/zinc/26/26/17/257262617.db2.gz WJDROZTWJVOIEV-CQSZACIVSA-N 0 0 313.353 2.430 50 30 DEEARN CC[C@@](C)(NC(=O)CSc1ccc(C#N)cc1)C(=O)OC ZINC000069615942 184825212 /nfs/dbraw/zinc/82/52/12/184825212.db2.gz FRRTXQHAIZHTJJ-OAHLLOKOSA-N 0 0 306.387 2.108 50 30 DEEARN COC(=O)CN(CC#N)C(=O)c1ccc(-c2ccc(C)o2)s1 ZINC000097081359 533485216 /nfs/dbraw/zinc/48/52/16/533485216.db2.gz YBEAFKZKHIJASI-UHFFFAOYSA-N 0 0 318.354 2.455 50 30 DEEARN N#Cc1cccc(C2(NC(=O)Nc3cccc(C(N)=O)c3)CC2)c1 ZINC000340625566 132096883 /nfs/dbraw/zinc/09/68/83/132096883.db2.gz JQIQFQFZRWZBOY-UHFFFAOYSA-N 0 0 320.352 2.468 50 30 DEEARN CN(Cc1ccco1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000040481502 134712732 /nfs/dbraw/zinc/71/27/32/134712732.db2.gz UPCKROBCKDVYQD-UHFFFAOYSA-N 0 0 324.384 2.421 50 30 DEEARN N#Cc1cccc(NC(=O)COC(=O)Cc2ccccc2F)c1 ZINC000003271076 401723660 /nfs/dbraw/zinc/72/36/60/401723660.db2.gz GOHRMEWWVYJLBS-UHFFFAOYSA-N 0 0 312.300 2.422 50 30 DEEARN N#CCOC(=O)c1ccccc1SCC(=O)N1CCCC1 ZINC000003533062 401725069 /nfs/dbraw/zinc/72/50/69/401725069.db2.gz ZOOSCKVBKUXJNL-UHFFFAOYSA-N 0 0 304.371 2.081 50 30 DEEARN COc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c(F)c1 ZINC000006604821 401732107 /nfs/dbraw/zinc/73/21/07/401732107.db2.gz ZGXVKHKFXIQVFT-INIZCTEOSA-N 0 0 322.336 2.046 50 30 DEEARN N#Cc1cccc(COC(=O)CNC(=O)c2cccc(F)c2)c1 ZINC000007564009 401741417 /nfs/dbraw/zinc/74/14/17/401741417.db2.gz RYBMJHRXHIFZPS-UHFFFAOYSA-N 0 0 312.300 2.171 50 30 DEEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccccn2)C1=O ZINC000000086860 401687915 /nfs/dbraw/zinc/68/79/15/401687915.db2.gz CVOMAUKCVNNUFC-SFHVURJKSA-N 0 0 308.337 2.075 50 30 DEEARN N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)cc1 ZINC000000151688 401688512 /nfs/dbraw/zinc/68/85/12/401688512.db2.gz QUSXSOSAJUWEGZ-UHFFFAOYSA-N 0 0 300.339 2.294 50 30 DEEARN N#Cc1c(N)n(Cc2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12 ZINC000000162496 401688805 /nfs/dbraw/zinc/68/88/05/401688805.db2.gz OUKQGSXPGFXTLO-UHFFFAOYSA-N 0 0 320.308 2.412 50 30 DEEARN C[C@@H](C#N)CNC(=O)[C@@H](C)Oc1ccccc1Br ZINC000071900255 401694766 /nfs/dbraw/zinc/69/47/66/401694766.db2.gz PDVVMCUHSMWUCM-VHSXEESVSA-N 0 0 311.179 2.492 50 30 DEEARN C=CCN(c1ccc(C(=O)N(CC)CC)cc1)S(C)(=O)=O ZINC000000382781 401695979 /nfs/dbraw/zinc/69/59/79/401695979.db2.gz AKSSNNKLYQNTIW-UHFFFAOYSA-N 0 0 310.419 2.121 50 30 DEEARN COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2ccncc2)c1=O ZINC000000523177 401700176 /nfs/dbraw/zinc/70/01/76/401700176.db2.gz 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/nfs/dbraw/zinc/80/67/23/401806723.db2.gz SUKRLBAFEHVRHE-UHFFFAOYSA-N 0 0 304.396 2.367 50 30 DEEARN N#Cc1ncn(CC(=O)Nc2ccc(-c3ccccc3)cc2)n1 ZINC000014143189 401807445 /nfs/dbraw/zinc/80/74/45/401807445.db2.gz SDZYQHIXYLQAJZ-UHFFFAOYSA-N 0 0 303.325 2.455 50 30 DEEARN Cc1cccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 ZINC000008747016 401756363 /nfs/dbraw/zinc/75/63/63/401756363.db2.gz MNWGTBGFBBGHNK-UHFFFAOYSA-N 0 0 310.357 2.138 50 30 DEEARN C=CCN(CC=C)C(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000009286878 401760394 /nfs/dbraw/zinc/76/03/94/401760394.db2.gz LNNVMBGRCWJIDE-CYBMUJFWSA-N 0 0 302.349 2.379 50 30 DEEARN N#CCCN(CC(F)(F)F)C(=O)c1cccc2c1OCCO2 ZINC000076092212 401782340 /nfs/dbraw/zinc/78/23/40/401782340.db2.gz VZMPXUFICOVSLN-UHFFFAOYSA-N 0 0 314.263 2.376 50 30 DEEARN O=[N+]([O-])c1ccc(N=NC2CCCc3nonc32)c([N+](=O)[O-])c1 ZINC000012428571 401785990 /nfs/dbraw/zinc/78/59/90/401785990.db2.gz JODZLDRCHFUYAB-NTEUORMPSA-N 0 0 318.249 2.039 50 30 DEEARN N#Cc1cccnc1NCc1ccccc1CN1CCOCC1 ZINC000013011523 401795194 /nfs/dbraw/zinc/79/51/94/401795194.db2.gz UUDSTNMQISBTED-UHFFFAOYSA-N 0 0 308.385 2.398 50 30 DEEARN Cc1noc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1 ZINC000025448263 401834329 /nfs/dbraw/zinc/83/43/29/401834329.db2.gz WKEHMGTZLXNDPK-UHFFFAOYSA-N 0 0 312.285 2.299 50 30 DEEARN CC(=O)c1ccccc1OCCn1nc(C)c(C)c(C#N)c1=O ZINC000027944728 401848774 /nfs/dbraw/zinc/84/87/74/401848774.db2.gz PPMXJQNCBLIGHA-UHFFFAOYSA-N 0 0 311.341 2.013 50 30 DEEARN N#CCCNC(=O)CN1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000029827807 401859345 /nfs/dbraw/zinc/85/93/45/401859345.db2.gz AMXLUZVXABQTHG-ZDUSSCGKSA-N 0 0 312.373 2.037 50 30 DEEARN CS(=O)(=O)CCNc1c(C#N)cnc2ccc(Cl)cc21 ZINC000078654823 401860385 /nfs/dbraw/zinc/86/03/85/401860385.db2.gz MLUUCNIVELGOBV-UHFFFAOYSA-N 0 0 309.778 2.216 50 30 DEEARN COc1ccccc1OC1CN(c2ccnc(OC)c2C#N)C1 ZINC000077406593 401814825 /nfs/dbraw/zinc/81/48/25/401814825.db2.gz KAKHCQRSICVFAB-UHFFFAOYSA-N 0 0 311.341 2.238 50 30 DEEARN CCc1nc(CN2CCN(c3ncccc3C#N)CC2)cs1 ZINC000042643298 401934085 /nfs/dbraw/zinc/93/40/85/401934085.db2.gz MDSNRJGPHTXIRQ-UHFFFAOYSA-N 0 0 313.430 2.294 50 30 DEEARN N#Cc1nc(CF)oc1N1CCN(c2ccccc2F)CC1 ZINC000035681899 401900789 /nfs/dbraw/zinc/90/07/89/401900789.db2.gz UUMYIWYQJACNCR-UHFFFAOYSA-N 0 0 304.300 2.481 50 30 DEEARN N#Cc1ccc(OC2CCN(C(=O)c3ccccn3)CC2)nc1 ZINC000085557023 401917526 /nfs/dbraw/zinc/91/75/26/401917526.db2.gz QCJQWTLYNFVOJN-UHFFFAOYSA-N 0 0 308.341 2.032 50 30 DEEARN Cc1c(CNc2ccccc2SCC(N)=O)cc(C#N)n1C ZINC000089536585 401951187 /nfs/dbraw/zinc/95/11/87/401951187.db2.gz SDIZIDGDVCPVII-UHFFFAOYSA-N 0 0 314.414 2.395 50 30 DEEARN CCCN1CCC[C@@]2(CCN(c3nc(C)ccc3C#N)C2)C1=O ZINC000091871702 401998788 /nfs/dbraw/zinc/99/87/88/401998788.db2.gz DRACTIAJVZASDK-SFHVURJKSA-N 0 0 312.417 2.491 50 30 DEEARN C=CCN(Cc1cccs1)S(=O)(=O)[C@H]1CCO[C@H]1C ZINC000135504829 401942526 /nfs/dbraw/zinc/94/25/26/401942526.db2.gz MJOIEMRHWHKIFZ-AAEUAGOBSA-N 0 0 301.433 2.243 50 30 DEEARN C=CCN(Cc1cccs1)S(=O)(=O)[C@@H]1CCO[C@H]1C ZINC000135504796 401942628 /nfs/dbraw/zinc/94/26/28/401942628.db2.gz MJOIEMRHWHKIFZ-WCQYABFASA-N 0 0 301.433 2.243 50 30 DEEARN N#Cc1ccc(F)c(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c1 ZINC000095347408 402025965 /nfs/dbraw/zinc/02/59/65/402025965.db2.gz GHIALNIQESRENY-INIZCTEOSA-N 0 0 323.327 2.360 50 30 DEEARN COc1ccccc1C(N)=NOCc1cccc([N+](=O)[O-])c1 ZINC000050511864 402028448 /nfs/dbraw/zinc/02/84/48/402028448.db2.gz TXWWSTWHEMDUFN-UHFFFAOYSA-N 0 0 301.302 2.441 50 30 DEEARN CN(c1nc(CSc2ncc(C#N)c(N)n2)cs1)C1CC1 ZINC000095417509 402032656 /nfs/dbraw/zinc/03/26/56/402032656.db2.gz RNMSFWUCPQPGNC-UHFFFAOYSA-N 0 0 318.431 2.278 50 30 DEEARN C#CCN(CC#C)S(=O)(=O)c1c(Cl)cccc1Cl ZINC000095962394 402037401 /nfs/dbraw/zinc/03/74/01/402037401.db2.gz LDEFHOBITFXXON-UHFFFAOYSA-N 0 0 302.182 2.251 50 30 DEEARN CCc1ccsc1C(=O)N(C)CCCc1[nH]nc(N)c1C#N ZINC000095986042 402042810 /nfs/dbraw/zinc/04/28/10/402042810.db2.gz LXUULMBFMHDKQO-UHFFFAOYSA-N 0 0 317.418 2.192 50 30 DEEARN C=CCCS(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1 ZINC000095994945 402044811 /nfs/dbraw/zinc/04/48/11/402044811.db2.gz DILGGVWAWQXZAU-UHFFFAOYSA-N 0 0 311.451 2.118 50 30 DEEARN Cc1ccc(CNS(=O)(=O)c2ccc(C#N)cc2Cl)cn1 ZINC000096001938 402045398 /nfs/dbraw/zinc/04/53/98/402045398.db2.gz FWMGYJFALWFTAH-UHFFFAOYSA-N 0 0 321.789 2.394 50 30 DEEARN O=C(N=C1NCCS1)[C@H]1CCCN1c1nc2ccccc2o1 ZINC000096122551 402060914 /nfs/dbraw/zinc/06/09/14/402060914.db2.gz GPHJVPWMTKOINR-LLVKDONJSA-N 0 0 316.386 2.016 50 30 DEEARN N#Cc1c(Cn2c(=O)onc2-c2cccnc2)cn2ccccc12 ZINC000096402635 402078020 /nfs/dbraw/zinc/07/80/20/402078020.db2.gz CPRJWLOGVMSAGZ-UHFFFAOYSA-N 0 0 317.308 2.071 50 30 DEEARN CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)Cc1ccc(C(F)(F)F)cc1 ZINC000096416161 402081049 /nfs/dbraw/zinc/08/10/49/402081049.db2.gz AOUWUAAQBSDOPH-CABZTGNLSA-N 0 0 312.291 2.339 50 30 DEEARN Cc1cc(F)ccc1C(=O)N(C)CCCc1[nH]nc(N)c1C#N ZINC000096492430 402096054 /nfs/dbraw/zinc/09/60/54/402096054.db2.gz PVQBOCSQNSIDCZ-UHFFFAOYSA-N 0 0 315.352 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402483801 /nfs/dbraw/zinc/48/38/01/402483801.db2.gz QCZYGAVTRAWTHN-UHFFFAOYSA-N 0 0 310.522 2.077 50 30 DEEARN C=CCNC(=S)NN=Cc1ccc(OC(C)C)c(OC)c1 ZINC000252476999 402653816 /nfs/dbraw/zinc/65/38/16/402653816.db2.gz GJULMMWZEDCLPA-UHFFFAOYSA-N 0 0 307.419 2.466 50 30 DEEARN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCO[C@]2(CCSC2)C1 ZINC000253421402 402665166 /nfs/dbraw/zinc/66/51/66/402665166.db2.gz VNODTRHLNMZULQ-DSJMHWKBSA-N 0 0 311.447 2.139 50 30 DEEARN N#Cc1ccc(OC[C@H](O)COc2ccc(C#N)cc2F)cc1 ZINC000195545871 402850872 /nfs/dbraw/zinc/85/08/72/402850872.db2.gz AYTIFBQNJZPGCL-AWEZNQCLSA-N 0 0 312.300 2.388 50 30 DEEARN CN(C)c1cc(NC(=O)N2CCC[C@@H]2c2cccnc2)ncn1 ZINC000329792271 404452664 /nfs/dbraw/zinc/45/26/64/404452664.db2.gz VBDAVPNKBLRZBM-CYBMUJFWSA-N 0 0 312.377 2.320 50 30 DEEARN N#Cc1c[nH]c(C(=O)N2CCC(OCc3ccccn3)CC2)c1 ZINC000426519280 405366220 /nfs/dbraw/zinc/36/62/20/405366220.db2.gz QIFQNEONVHTYCV-UHFFFAOYSA-N 0 0 310.357 2.103 50 30 DEEARN N#Cc1cccc(-c2ccc(C(=O)NC[C@@H]3CCOC3)cc2)n1 ZINC000426599802 405370403 /nfs/dbraw/zinc/37/04/03/405370403.db2.gz VCZIFUZGFPRIJH-ZDUSSCGKSA-N 0 0 307.353 2.387 50 30 DEEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccncc3)C2)c1 ZINC000575608054 406813699 /nfs/dbraw/zinc/81/36/99/406813699.db2.gz WAPKOWQGPKNOIZ-HNNXBMFYSA-N 0 0 308.341 2.032 50 30 DEEARN C[C@@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@@H](C)S1=O ZINC000570991767 292519095 /nfs/dbraw/zinc/51/90/95/292519095.db2.gz RJEVSEVUFPLBTE-RKDXNWHRSA-N 0 0 317.336 2.318 50 30 DEEARN Cc1ccc2cccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)c2n1 ZINC000131969852 196215760 /nfs/dbraw/zinc/21/57/60/196215760.db2.gz TVNVQWVUXSEXHD-GFCCVEGCSA-N 0 0 310.357 2.242 50 30 DEEARN COC(=O)c1ccccc1CSc1nc(N)c(C#N)cc1C#N ZINC000132952019 196298827 /nfs/dbraw/zinc/29/88/27/196298827.db2.gz MMJSTGBQEQQTIY-UHFFFAOYSA-N 0 0 324.365 2.486 50 30 DEEARN Cc1nsc(N2CCN(Cc3cc(C#N)ccc3F)CC2)n1 ZINC000081576531 267377926 /nfs/dbraw/zinc/37/79/26/267377926.db2.gz KWEWWYQXTOWLAJ-UHFFFAOYSA-N 0 0 317.393 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C#CCCC1(CCC(=O)N2Cc3ccccc3NC(=O)C2)N=N1 ZINC000952882850 792797331 /nfs/dbraw/zinc/79/73/31/792797331.db2.gz YDKBZCDJIJSUJJ-UHFFFAOYSA-N 0 0 310.357 2.323 50 30 DEEARN Cn1cc([C@H]2C[C@@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1 ZINC000078986134 185140813 /nfs/dbraw/zinc/14/08/13/185140813.db2.gz JCPRBMHGKMZSKE-CVEARBPZSA-N 0 0 311.341 2.017 50 30 DEEARN CCc1nnc(NCCNC(=O)c2ccccc2)c(C#N)c1CC ZINC000079099314 185158252 /nfs/dbraw/zinc/15/82/52/185158252.db2.gz POHIICKTJASTEN-UHFFFAOYSA-N 0 0 323.400 2.315 50 30 DEEARN CCO[C@H]1C[C@@H](O)C12CCN(c1cccc(F)c1C#N)CC2 ZINC000095400822 185354223 /nfs/dbraw/zinc/35/42/23/185354223.db2.gz WYHMIXIVBQEFCJ-CVEARBPZSA-N 0 0 304.365 2.454 50 30 DEEARN N#CCNC(=O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2 ZINC000095401844 185354618 /nfs/dbraw/zinc/35/46/18/185354618.db2.gz JTTSCURGLSKQKS-UHFFFAOYSA-N 0 0 317.732 2.360 50 30 DEEARN CC[C@H](C#N)NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000097141886 185414713 /nfs/dbraw/zinc/41/47/13/185414713.db2.gz QIQYELPGHXFPND-CQSZACIVSA-N 0 0 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283055366 /nfs/dbraw/zinc/05/53/66/283055366.db2.gz ZAXYYURRKRHTGU-UHFFFAOYSA-N 0 0 319.299 2.374 50 30 DEEARN Cc1noc(C)c1COc1ccc(CC(=O)OCC#N)cc1 ZINC000004880904 181167925 /nfs/dbraw/zinc/16/79/25/181167925.db2.gz NZIDOGXGDMZOIZ-UHFFFAOYSA-N 0 0 300.314 2.480 50 30 DEEARN C#CCN(c1nccs1)S(=O)(=O)c1ccc(C)c(F)c1 ZINC000079068272 355294509 /nfs/dbraw/zinc/29/45/09/355294509.db2.gz MTJURFSJSXICEU-UHFFFAOYSA-N 0 0 310.375 2.419 50 30 DEEARN C[C@@H](O)CC(C)(C)CNC(=O)NCc1ccc(C#N)cc1F ZINC000084636972 355484560 /nfs/dbraw/zinc/48/45/60/355484560.db2.gz MLABPANENXTEPW-LLVKDONJSA-N 0 0 307.369 2.294 50 30 DEEARN CC[C@@H](C)[C@@H](NCc1ccc(C#N)cc1Br)C(N)=O ZINC000097233199 355703243 /nfs/dbraw/zinc/70/32/43/355703243.db2.gz ASWNDUDPWDQHST-NOZJJQNGSA-N 0 0 324.222 2.310 50 30 DEEARN C[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)c2ccc(F)cc2O1 ZINC000110621312 355743336 /nfs/dbraw/zinc/74/33/36/355743336.db2.gz BJAMAHHBHPSMFH-PIGZYNQJSA-N 0 0 317.364 2.221 50 30 DEEARN Cc1cc(Br)cc(C(=O)N2CCN(C)C[C@@H]2C#N)c1 ZINC000170601087 355988021 /nfs/dbraw/zinc/98/80/21/355988021.db2.gz MTAYNUHHBWZOHC-ZDUSSCGKSA-N 0 0 322.206 2.037 50 30 DEEARN N#Cc1cccc(NC(=O)COC(=O)Cc2cccs2)c1 ZINC000005786798 181284184 /nfs/dbraw/zinc/28/41/84/181284184.db2.gz ZDDRVVUBERVRJE-UHFFFAOYSA-N 0 0 300.339 2.344 50 30 DEEARN N#Cc1cc2n(n1)CCN(C(=O)CCCc1ccc(F)cc1)C2 ZINC000584884184 357324273 /nfs/dbraw/zinc/32/42/73/357324273.db2.gz IMZRSJYURAZOSO-UHFFFAOYSA-N 0 0 312.348 2.259 50 30 DEEARN CCn1c(C)cc(C)c(C(=O)N2CCC[C@@](C)(C#N)C2)c1=O ZINC000584900858 357330503 /nfs/dbraw/zinc/33/05/03/357330503.db2.gz PZUHUBSQWQGBNF-KRWDZBQOSA-N 0 0 301.390 2.251 50 30 DEEARN O=C(NCC#Cc1ccccc1)N1CC[C@@H](Oc2cccnc2)C1 ZINC000089821644 192879193 /nfs/dbraw/zinc/87/91/93/192879193.db2.gz WUFMKVMVBFIDNP-GOSISDBHSA-N 0 0 321.380 2.296 50 30 DEEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1ccc(OC)nc1OC ZINC000670472265 540938158 /nfs/dbraw/zinc/93/81/58/540938158.db2.gz UMLTXASIAUHSNV-GFCCVEGCSA-N 0 0 320.389 2.100 50 30 DEEARN Cc1nn([C@H](C)C(=O)NC2(C#N)CCCCC2)c(C)c1[N+](=O)[O-] ZINC000006602369 181359997 /nfs/dbraw/zinc/35/99/97/181359997.db2.gz ZTEKJWVMDFTYDZ-GFCCVEGCSA-N 0 0 319.365 2.312 50 30 DEEARN Cc1ccc(NCc2cccc(OCC(=O)N(C)C)c2)nc1C#N ZINC000195576701 201417460 /nfs/dbraw/zinc/41/74/60/201417460.db2.gz MESUXJJDXQGESO-UHFFFAOYSA-N 0 0 324.384 2.341 50 30 DEEARN CCN(C(=O)Cn1c(C)cc(C)c(C#N)c1=O)c1ccccc1 ZINC000006697497 181371388 /nfs/dbraw/zinc/37/13/88/181371388.db2.gz LGGNJUALDUHXHZ-UHFFFAOYSA-N 0 0 309.369 2.390 50 30 DEEARN COc1cc(/C=C/C(=O)c2ccnn2C)cc(OC)c1OC ZINC000006925468 181407457 /nfs/dbraw/zinc/40/74/57/181407457.db2.gz DPTUBNLERGOHAK-AATRIKPKSA-N 0 0 302.330 2.342 50 30 DEEARN C=CC[C@]1(CO)CCCN(S(=O)(=O)c2ccccc2C)C1 ZINC000091551154 193072316 /nfs/dbraw/zinc/07/23/16/193072316.db2.gz CTEAXZFDLAGVKA-INIZCTEOSA-N 0 0 309.431 2.334 50 30 DEEARN Cc1ccnc(Cn2cc(-c3ccc(C#CCCO)cc3)nn2)c1 ZINC000091745553 193100218 /nfs/dbraw/zinc/10/02/18/193100218.db2.gz ZXNPMDLCCCREEX-UHFFFAOYSA-N 0 0 318.380 2.431 50 30 DEEARN COC[C@H]1CCC[C@H]1NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000218853069 201546081 /nfs/dbraw/zinc/54/60/81/201546081.db2.gz IELUPRBJGDWVJA-IAGOWNOFSA-N 0 0 315.413 2.354 50 30 DEEARN N#Cc1cccc(S(=O)(=O)NCCOc2ccccc2F)c1 ZINC000007215876 181447222 /nfs/dbraw/zinc/44/72/22/181447222.db2.gz SFRHZYHSVNISLQ-UHFFFAOYSA-N 0 0 320.345 2.055 50 30 DEEARN C=CCn1nnnc1NCc1ccc(OCC)c(OCC)c1 ZINC000007601932 181478479 /nfs/dbraw/zinc/47/84/79/181478479.db2.gz YVAISUULAUNOCT-UHFFFAOYSA-N 0 0 303.366 2.269 50 30 DEEARN CN1N=C(C(=O)Nc2ccccc2SCCC#N)CCC1=O ZINC000095953548 193456878 /nfs/dbraw/zinc/45/68/78/193456878.db2.gz MCXTZJSMNQDYFJ-UHFFFAOYSA-N 0 0 316.386 2.239 50 30 DEEARN CS(=O)(=O)Cc1cccc(C(=O)Nc2sccc2C#N)c1 ZINC000007987788 181515908 /nfs/dbraw/zinc/51/59/08/181515908.db2.gz PFAJAALXTYNVPN-UHFFFAOYSA-N 0 0 320.395 2.417 50 30 DEEARN CCCN1C(=O)N[C@H](c2cccc(C#N)c2)C(C(=O)OC)=C1C ZINC000010355500 181667827 /nfs/dbraw/zinc/66/78/27/181667827.db2.gz MQXMLFZWNWPMHD-OAHLLOKOSA-N 0 0 313.357 2.482 50 30 DEEARN CN(Cc1ccco1)Cc1nc2ccccc2c(=O)n1CC#N ZINC000014141235 181929769 /nfs/dbraw/zinc/92/97/69/181929769.db2.gz MWYREQWBSQVKNM-UHFFFAOYSA-N 0 0 308.341 2.145 50 30 DEEARN COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1cc(C)on1 ZINC000015393518 182000141 /nfs/dbraw/zinc/00/01/41/182000141.db2.gz OUYUCFDDZQGKQQ-JTQLQIEISA-N 0 0 301.302 2.269 50 30 DEEARN COc1ccc([C@@H]2NC(=S)NC(C)=C2C(C)=O)c(OC)c1 ZINC000016974781 182067248 /nfs/dbraw/zinc/06/72/48/182067248.db2.gz DEZAPWFGQBGPCF-AWEZNQCLSA-N 0 0 306.387 2.086 50 30 DEEARN COCc1c(C#N)c(NCc2ccccn2)nc(C)c1[N+](=O)[O-] ZINC000020790147 182247402 /nfs/dbraw/zinc/24/74/02/182247402.db2.gz PDWHRSMZFDGBHJ-UHFFFAOYSA-N 0 0 313.317 2.323 50 30 DEEARN C=CCn1c(=O)c2c(ncn2CCC)n(-c2ccccc2C)c1=O ZINC000037559111 182907835 /nfs/dbraw/zinc/90/78/35/182907835.db2.gz TYFGDMVCXYXYFV-UHFFFAOYSA-N 0 0 324.384 2.253 50 30 DEEARN Cc1nn(Cc2nc3ccccc3nc2C)c(=O)c(C#N)c1C ZINC000040466400 183072793 /nfs/dbraw/zinc/07/27/93/183072793.db2.gz GLUHMZCUWNRHEW-UHFFFAOYSA-N 0 0 305.341 2.032 50 30 DEEARN C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)N1CCCCC1 ZINC000040554229 183101246 /nfs/dbraw/zinc/10/12/46/183101246.db2.gz QXLLHBXRJJFBGE-NSHDSACASA-N 0 0 302.334 2.279 50 30 DEEARN Cc1cnc2c(cccc2S(=O)(=O)N(CC#N)C2CC2)c1 ZINC000048375428 183653504 /nfs/dbraw/zinc/65/35/04/183653504.db2.gz ZWOKLMOBDIXCDM-UHFFFAOYSA-N 0 0 301.371 2.220 50 30 DEEARN C[C@@](C#N)(NC(=O)CNc1ccccc1-n1cccn1)C1CC1 ZINC000055851033 183998370 /nfs/dbraw/zinc/99/83/70/183998370.db2.gz XMGCGQXLLFLLGM-KRWDZBQOSA-N 0 0 309.373 2.093 50 30 DEEARN N#Cc1cccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)c1 ZINC000056459173 184012847 /nfs/dbraw/zinc/01/28/47/184012847.db2.gz NRJSPEGNZNJBNT-UHFFFAOYSA-N 0 0 310.313 2.466 50 30 DEEARN N#CC1(C(=O)N2CCN(Cc3cccnc3)CC2)CCCCC1 ZINC000057428754 184038178 /nfs/dbraw/zinc/03/81/78/184038178.db2.gz DJCXGWUGPHCUOU-UHFFFAOYSA-N 0 0 312.417 2.200 50 30 DEEARN CCc1nc(CN(C)S(=O)(=O)c2cccc(C#N)c2)cs1 ZINC000058023463 184069021 /nfs/dbraw/zinc/06/90/21/184069021.db2.gz UGOLCOYCCFMGBT-UHFFFAOYSA-N 0 0 321.427 2.398 50 30 DEEARN C=CCN(CCc1ccccc1)C(=O)C[C@@H]1CCS(=O)(=O)C1 ZINC000058380091 184110672 /nfs/dbraw/zinc/11/06/72/184110672.db2.gz CHQVLTDONAWKKN-INIZCTEOSA-N 0 0 321.442 2.069 50 30 DEEARN COc1ccc(CNC(=O)N2CCC(C#N)CC2)c(OC)c1 ZINC000058245464 184094239 /nfs/dbraw/zinc/09/42/39/184094239.db2.gz UMKXJNXRUKYOPR-UHFFFAOYSA-N 0 0 303.362 2.149 50 30 DEEARN N#CCN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)C1CC1 ZINC000058291083 184100932 /nfs/dbraw/zinc/10/09/32/184100932.db2.gz CUKCXJSBZCRABJ-INIZCTEOSA-N 0 0 300.358 2.373 50 30 DEEARN N#Cc1ccc(NC[C@H]2CCN(Cc3nnc(C4CC4)o3)C2)nc1 ZINC000065494334 184354615 /nfs/dbraw/zinc/35/46/15/184354615.db2.gz FSGYSQAPRMKLDU-CYBMUJFWSA-N 0 0 324.388 2.148 50 30 DEEARN N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C2CCC2)cc1 ZINC000065610379 184373275 /nfs/dbraw/zinc/37/32/75/184373275.db2.gz ONCRXUSWPVTVHC-AWEZNQCLSA-N 0 0 315.398 2.198 50 30 DEEARN CC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000065611601 184373539 /nfs/dbraw/zinc/37/35/39/184373539.db2.gz BFWILFVYRPFNER-SMDDNHRTSA-N 0 0 317.414 2.444 50 30 DEEARN C=C(C)CNC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000156176405 197092735 /nfs/dbraw/zinc/09/27/35/197092735.db2.gz YCOZXWJFISPNCU-UHFFFAOYSA-N 0 0 304.318 2.381 50 30 DEEARN N#Cc1ccc(C(F)(F)F)c(N2CCN3CCOC[C@@H]3C2)c1 ZINC000363704984 257235350 /nfs/dbraw/zinc/23/53/50/257235350.db2.gz WFXTWZSLVGHHKG-LBPRGKRZSA-N 0 0 311.307 2.098 50 30 DEEARN COc1ccc(C(N)=O)cc1NCCOc1ccc(C#N)cc1 ZINC000071904271 184897394 /nfs/dbraw/zinc/89/73/94/184897394.db2.gz WULYGKFGVGVRGR-UHFFFAOYSA-N 0 0 311.341 2.157 50 30 DEEARN COc1ncccc1C(=O)Nc1nc2c(cc1C#N)CCCC2 ZINC000122060813 195396233 /nfs/dbraw/zinc/39/62/33/195396233.db2.gz QIDJSZBBCDWYKW-UHFFFAOYSA-N 0 0 308.341 2.488 50 30 DEEARN COc1ccc(OC)c([C@@H](O)CNc2nc(C)ccc2C#N)c1 ZINC000127722945 195904516 /nfs/dbraw/zinc/90/45/16/195904516.db2.gz FRGCTRNWIIJRHK-HNNXBMFYSA-N 0 0 313.357 2.424 50 30 DEEARN N#C[C@H](CN1CCN(c2ccccc2)CC1)[C@@H](O)c1ccccn1 ZINC000058159417 134791980 /nfs/dbraw/zinc/79/19/80/134791980.db2.gz KDVIJIWVUCGIDE-VQIMIIECSA-N 0 0 322.412 2.077 50 30 DEEARN N#Cc1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000068658316 134842529 /nfs/dbraw/zinc/84/25/29/134842529.db2.gz PJVVSJCLLGMRDC-HNNXBMFYSA-N 0 0 319.792 2.039 50 30 DEEARN C#CCOc1c(Cl)cc(/C=C2\NC(=O)NC2=O)cc1Cl ZINC000002938683 401720287 /nfs/dbraw/zinc/72/02/87/401720287.db2.gz WTLXWJLEQFYNGM-POHAHGRESA-N 0 0 311.124 2.186 50 30 DEEARN CN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C2=C1CCCC2=O ZINC000004857885 401727466 /nfs/dbraw/zinc/72/74/66/401727466.db2.gz RHMMQMGXWARUKU-GOSISDBHSA-N 0 0 321.336 2.002 50 30 DEEARN Cc1cc(C)c(C#N)c(SCC(=O)N[C@](C)(C#N)C2CC2)n1 ZINC000005643037 401730272 /nfs/dbraw/zinc/73/02/72/401730272.db2.gz AUGMVNQNWFYFPA-MRXNPFEDSA-N 0 0 314.414 2.471 50 30 DEEARN Nc1nc(N)nc(N=NCc2cccc(Oc3ccccc3)c2)n1 ZINC000005684421 401730360 /nfs/dbraw/zinc/73/03/60/401730360.db2.gz YKCBNINIZZZBMO-VXLYETTFSA-N 0 0 321.344 2.274 50 30 DEEARN C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N(C)c1ccccc1 ZINC000007046087 401735938 /nfs/dbraw/zinc/73/59/38/401735938.db2.gz VKUKYKPMFKBFHN-JTQLQIEISA-N 0 0 313.386 2.074 50 30 DEEARN CCOC(=O)C1=C(C)NC(=Cc2cccc(OC)c2OC)C1=O ZINC000000089674 401688044 /nfs/dbraw/zinc/68/80/44/401688044.db2.gz GRKDJFUHPAIXFU-FMIVXFBMSA-N 0 0 317.341 2.054 50 30 DEEARN N#CCc1cccc(C(=O)NCc2nc(-c3ccccn3)no2)c1 ZINC000071896546 401694000 /nfs/dbraw/zinc/69/40/00/401694000.db2.gz TXNRHISSNQVGGW-UHFFFAOYSA-N 0 0 319.324 2.128 50 30 DEEARN CCO[C@@H]1C[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C ZINC000071915825 401697025 /nfs/dbraw/zinc/69/70/25/401697025.db2.gz IUISRNHKZROHKP-HUUCEWRRSA-N 0 0 322.430 2.181 50 30 DEEARN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000000567358 401700934 /nfs/dbraw/zinc/70/09/34/401700934.db2.gz ZPFKREXPPLULDK-QGMBQPNBSA-N 0 0 310.317 2.476 50 30 DEEARN CCc1cccc2c(C#N)cn(CC(=O)NC[C@@H]3CCCO3)c21 ZINC000000555510 401701140 /nfs/dbraw/zinc/70/11/40/401701140.db2.gz LTIRSNVJAKQPOE-HNNXBMFYSA-N 0 0 311.385 2.371 50 30 DEEARN COC(=O)c1c(O)cn(-c2ccc(Br)cc2)c1C ZINC000001185444 401704401 /nfs/dbraw/zinc/70/44/01/401704401.db2.gz CFQRWMGKCOGDPC-UHFFFAOYSA-N 0 0 310.147 2.285 50 30 DEEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nccnc2Cl)cc1 ZINC000001249867 401704505 /nfs/dbraw/zinc/70/45/05/401704505.db2.gz CDONVRDNYDZUJP-NSHDSACASA-N 0 0 307.762 2.477 50 30 DEEARN CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@H](C#N)CCC#N ZINC000072268763 401704981 /nfs/dbraw/zinc/70/49/81/401704981.db2.gz XWFASICDFNIDJX-ARFHVFGLSA-N 0 0 302.422 2.295 50 30 DEEARN CCOC(=O)[C@](C)(NC(=O)COc1ccc(C#N)cc1)C(C)C ZINC000072290148 401706638 /nfs/dbraw/zinc/70/66/38/401706638.db2.gz YSMUPDLVFXLOHN-QGZVFWFLSA-N 0 0 318.373 2.031 50 30 DEEARN COC(=O)c1ccccc1NC(=O)CO/N=C/c1ccccc1 ZINC000002072735 401711757 /nfs/dbraw/zinc/71/17/57/401711757.db2.gz RDQWBPDAQUDAKK-WOJGMQOQSA-N 0 0 312.325 2.462 50 30 DEEARN N#Cc1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000002638191 401715831 /nfs/dbraw/zinc/71/58/31/401715831.db2.gz HFGNXRVTFKWEEC-UHFFFAOYSA-N 0 0 324.340 2.141 50 30 DEEARN Cc1nc(-c2cccc(NC(=O)Cn3cnnc3C#N)c2)cs1 ZINC000014022119 401806480 /nfs/dbraw/zinc/80/64/80/401806480.db2.gz VQUXNCZRIOJYEL-UHFFFAOYSA-N 0 0 324.369 2.220 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccco1 ZINC000014118631 401806749 /nfs/dbraw/zinc/80/67/49/401806749.db2.gz AFNFUGJWEKHWQO-UHFFFAOYSA-N 0 0 313.357 2.048 50 30 DEEARN CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc(C#N)n1 ZINC000014144114 401807599 /nfs/dbraw/zinc/80/75/99/401807599.db2.gz RJSOLCLMJJBPRT-UHFFFAOYSA-N 0 0 324.171 2.115 50 30 DEEARN Cc1cccc(OCCNC(=O)COc2ccccc2C#N)c1 ZINC000008993739 401758744 /nfs/dbraw/zinc/75/87/44/401758744.db2.gz QZTBAMRPHSYBCU-UHFFFAOYSA-N 0 0 310.353 2.441 50 30 DEEARN Cc1ccc(N2CC[C@@H](NC(=O)c3cccc(C#N)c3)C2=O)cc1 ZINC000075520648 401761585 /nfs/dbraw/zinc/76/15/85/401761585.db2.gz OVQXNOWEUTZAEL-QGZVFWFLSA-N 0 0 319.364 2.402 50 30 DEEARN Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1C#N)C(=O)CO2 ZINC000010820781 401772296 /nfs/dbraw/zinc/77/22/96/401772296.db2.gz OYVJBRLTDSAECE-UHFFFAOYSA-N 0 0 321.336 2.231 50 30 DEEARN CS(=O)(=O)Nc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 ZINC000011611052 401774885 /nfs/dbraw/zinc/77/48/85/401774885.db2.gz KBLLPPHHZODBFT-UHFFFAOYSA-N 0 0 315.354 2.182 50 30 DEEARN C=C(Br)CN1CCCC[C@@H]1CN1CCOCC1 ZINC000075968963 401775426 /nfs/dbraw/zinc/77/54/26/401775426.db2.gz CYAJOAJJQHYTSH-CYBMUJFWSA-N 0 0 303.244 2.082 50 30 DEEARN C=C(Br)CN1CCCC[C@H]1CN1CCOCC1 ZINC000075968964 401775587 /nfs/dbraw/zinc/77/55/87/401775587.db2.gz CYAJOAJJQHYTSH-ZDUSSCGKSA-N 0 0 303.244 2.082 50 30 DEEARN C=CCNC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C ZINC000012274272 401782572 /nfs/dbraw/zinc/78/25/72/401782572.db2.gz HCMTZKGUBLGYFA-UHFFFAOYSA-N 0 0 306.753 2.154 50 30 DEEARN Cc1nc(C(=O)Nc2cccnc2-n2cccn2)ccc1C#N ZINC000025012368 401830103 /nfs/dbraw/zinc/83/01/03/401830103.db2.gz IVKZSUQHHPQHEX-UHFFFAOYSA-N 0 0 304.313 2.095 50 30 DEEARN C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000029055005 401854480 /nfs/dbraw/zinc/85/44/80/401854480.db2.gz OPWFZPAUQFXXAB-NSHDSACASA-N 0 0 309.325 2.063 50 30 DEEARN C[C@H]1C[C@H]1c1ccc(CN(CC(=O)NCCC#N)C2CC2)o1 ZINC000030152641 401861173 /nfs/dbraw/zinc/86/11/73/401861173.db2.gz ZIOMQKATQSWKIT-SWLSCSKDSA-N 0 0 301.390 2.397 50 30 DEEARN COc1cc(/C=C2/C(=O)C3CCN2CC3)c(OC)c2c1OCO2 ZINC000015110162 401815677 /nfs/dbraw/zinc/81/56/77/401815677.db2.gz BRJWUTGUXNZUGT-GHXNOFRVSA-N 0 0 317.341 2.068 50 30 DEEARN C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000031736940 401873576 /nfs/dbraw/zinc/87/35/76/401873576.db2.gz LBPCWCLRXBKTJZ-LLVKDONJSA-N 0 0 321.336 2.380 50 30 DEEARN Cc1ccc2c(Cn3nc(C)c(C)c(C#N)c3=O)cc(=O)oc2c1 ZINC000032743397 401882020 /nfs/dbraw/zinc/88/20/20/401882020.db2.gz RVGPHPCXVKWXTD-UHFFFAOYSA-N 0 0 321.336 2.195 50 30 DEEARN CC[C@@H]1CO[C@H](C)CN1C(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000032960820 401887197 /nfs/dbraw/zinc/88/71/97/401887197.db2.gz PDMNKDUEUZIREJ-UMVBOHGHSA-N 0 0 302.374 2.351 50 30 DEEARN CC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2C)cc1 ZINC000033985090 401892437 /nfs/dbraw/zinc/89/24/37/401892437.db2.gz XSPLMCFETZHWCL-ICFOKQHNSA-N 0 0 323.418 2.238 50 30 DEEARN N#Cc1cccc(C(=O)NCC[C@H](O)c2ccc3c(c2)OCO3)c1 ZINC000085560681 401917265 /nfs/dbraw/zinc/91/72/65/401917265.db2.gz ZGDTXRROKHRIOQ-HNNXBMFYSA-N 0 0 324.336 2.140 50 30 DEEARN Cc1ccc(S(=O)(=O)OCC(C)(C)C2OCCO2)cc1 ZINC000045071482 401953456 /nfs/dbraw/zinc/95/34/56/401953456.db2.gz YUVIBABHOAQHCA-UHFFFAOYSA-N 0 0 300.376 2.099 50 30 DEEARN CS(=O)(=O)OC[C@]12CCC[C@H](CCCC1)C21OCCO1 ZINC000045070604 401953466 /nfs/dbraw/zinc/95/34/66/401953466.db2.gz FHFAJXIIEAVCHQ-QWHCGFSZSA-N 0 0 304.408 2.066 50 30 DEEARN COc1cc(/C=C2\CCc3c(cnn3C)C2=O)cc(OC)c1O ZINC000044027537 401940138 /nfs/dbraw/zinc/94/01/38/401940138.db2.gz YPBJRFVRKHYUGB-IZZDOVSWSA-N 0 0 314.341 2.355 50 30 DEEARN C#CCN(C1CCCC1)S(=O)(=O)c1cccc(F)c1C#N ZINC000089261585 401940501 /nfs/dbraw/zinc/94/05/01/401940501.db2.gz XMFPMRNYCVDKNO-UHFFFAOYSA-N 0 0 306.362 2.264 50 30 DEEARN COCc1nccc([C@H]2CCCN(c3ncccc3C#N)C2)n1 ZINC000089420476 401946474 /nfs/dbraw/zinc/94/64/74/401946474.db2.gz VXVJOSAAKVLZEX-AWEZNQCLSA-N 0 0 309.373 2.274 50 30 DEEARN NC(=NOCC(=O)Nc1ccc(F)cc1F)c1cccs1 ZINC000050512739 402028731 /nfs/dbraw/zinc/02/87/31/402028731.db2.gz RQNDXKJFTLPZPR-UHFFFAOYSA-N 0 0 311.313 2.302 50 30 DEEARN O=C(N=C1NCCS1)C1(c2cccc(F)c2)CCOCC1 ZINC000095954842 402036105 /nfs/dbraw/zinc/03/61/05/402036105.db2.gz RZUDDHUCVDDXFG-UHFFFAOYSA-N 0 0 308.378 2.093 50 30 DEEARN N#Cc1cnc(NCCc2nnc3n2CCCC3)c(Cl)c1 ZINC000096011418 402046948 /nfs/dbraw/zinc/04/69/48/402046948.db2.gz HOTBPYPFYVXWBT-UHFFFAOYSA-N 0 0 302.769 2.189 50 30 DEEARN COc1cc(OC)c(OC)cc1/C=C\C(=O)N(C)C[C@@H](C)C#N ZINC000096313805 402077074 /nfs/dbraw/zinc/07/70/74/402077074.db2.gz MUOHYOOOFFJCSD-DGMVEKRQSA-N 0 0 318.373 2.344 50 30 DEEARN CCC[C@@H](C#N)NC(=O)c1cc(N2CCCC2=O)ccc1F ZINC000096423639 402083057 /nfs/dbraw/zinc/08/30/57/402083057.db2.gz WTFNZKSXKLXWNH-NSHDSACASA-N 0 0 303.337 2.375 50 30 DEEARN N#Cc1ccc(CSc2nnc([C@@H]3CCCCO3)n2N)cc1 ZINC000096436714 402086735 /nfs/dbraw/zinc/08/67/35/402086735.db2.gz GAAPRSIKBRTDFL-ZDUSSCGKSA-N 0 0 315.402 2.397 50 30 DEEARN CC(C)(C#N)c1nc(-c2cccc(CN3CCOCC3)c2)no1 ZINC000096449317 402090002 /nfs/dbraw/zinc/09/00/02/402090002.db2.gz GTAJLRDEZIHJIH-UHFFFAOYSA-N 0 0 312.373 2.370 50 30 DEEARN N#Cc1cccc(C(=O)Nc2ccccc2CN2CCNC2=O)c1 ZINC000096495937 402096891 /nfs/dbraw/zinc/09/68/91/402096891.db2.gz JYFHHHBKHABSOQ-UHFFFAOYSA-N 0 0 320.352 2.336 50 30 DEEARN CN(C)C(=O)C(C)(C)NCc1ccc(C#N)cc1Br ZINC000096496426 402097073 /nfs/dbraw/zinc/09/70/73/402097073.db2.gz AGDDLTMFRWWCQW-UHFFFAOYSA-N 0 0 324.222 2.277 50 30 DEEARN C[C@@H](CC#N)N(C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057909545 402098294 /nfs/dbraw/zinc/09/82/94/402098294.db2.gz LEQPKEZOULVXRO-ZDUSSCGKSA-N 0 0 310.419 2.093 50 30 DEEARN C#CCNC(=O)[C@@H](C)Nc1cnn(Cc2ccc(Cl)cc2)c1 ZINC000097140112 402110197 /nfs/dbraw/zinc/11/01/97/402110197.db2.gz MSGCMPHSYJPFCX-GFCCVEGCSA-N 0 0 316.792 2.135 50 30 DEEARN CN(Cc1cccc(C#N)c1)c1ncnc2c1cnn2CCC#N ZINC000097199922 402115659 /nfs/dbraw/zinc/11/56/59/402115659.db2.gz LLOVNMJKPTVJLP-UHFFFAOYSA-N 0 0 317.356 2.248 50 30 DEEARN Cc1cc(C(=O)N2CCN([C@@H](C#N)C3CCCCC3)CC2)on1 ZINC000054345261 402066638 /nfs/dbraw/zinc/06/66/38/402066638.db2.gz WSNOYVRFLJNXBO-HNNXBMFYSA-N 0 0 316.405 2.213 50 30 DEEARN O=C1c2ccccc2C(=O)C(NCCCn2ccnc2)=C1Cl ZINC000100244762 402140697 /nfs/dbraw/zinc/14/06/97/402140697.db2.gz SREBQEPGZTUGJM-UHFFFAOYSA-N 0 0 315.760 2.392 50 30 DEEARN OC(COCC(F)(F)C(F)F)COCC(F)(F)C(F)F ZINC000103536804 402192146 /nfs/dbraw/zinc/19/21/46/402192146.db2.gz NJAVGVZXWFYLMP-UHFFFAOYSA-N 0 0 320.176 2.181 50 30 DEEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccccc2)cc1 ZINC000104099550 402197799 /nfs/dbraw/zinc/19/77/99/402197799.db2.gz CEBABCSYUXMCPJ-DPEHCCBOSA-N 0 0 309.321 2.405 50 30 DEEARN C[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCCCC1 ZINC000067487942 402160367 /nfs/dbraw/zinc/16/03/67/402160367.db2.gz GNRKHOBHYHTTPU-LBPRGKRZSA-N 0 0 300.362 2.081 50 30 DEEARN COCc1nn2c(ncc(C#N)c2N)c1-c1cccc(Cl)c1 ZINC000102749491 402171289 /nfs/dbraw/zinc/17/12/89/402171289.db2.gz FGTONAJWHDOTGP-UHFFFAOYSA-N 0 0 313.748 2.480 50 30 DEEARN N#Cc1ccc(NC(=O)N2CCCC[C@@H]2C2OCCO2)cc1 ZINC000069207165 402215440 /nfs/dbraw/zinc/21/54/40/402215440.db2.gz SHFZPDPIKSWUOT-CQSZACIVSA-N 0 0 301.346 2.318 50 30 DEEARN N#Cc1cccc(NC(=O)N2CCC(C3OCCO3)CC2)c1 ZINC000069207185 402215508 /nfs/dbraw/zinc/21/55/08/402215508.db2.gz YPTQQQPXQQDHLA-UHFFFAOYSA-N 0 0 301.346 2.175 50 30 DEEARN C=CCNC(=O)C1(NC(=O)c2cc(C(C)C)n[nH]2)CCCCC1 ZINC000069616601 402234309 /nfs/dbraw/zinc/23/43/09/402234309.db2.gz UKIKESIOEGAJKA-UHFFFAOYSA-N 0 0 318.421 2.268 50 30 DEEARN C=CCNC(=O)N1CCN([C@@H](C)c2ccccc2OC)CC1 ZINC000069698924 402239353 /nfs/dbraw/zinc/23/93/53/402239353.db2.gz SMBYKSAHYHTQHN-AWEZNQCLSA-N 0 0 303.406 2.269 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000069706541 402239739 /nfs/dbraw/zinc/23/97/39/402239739.db2.gz CMXWGMBSIJYAPM-GRYCIOLGSA-N 0 0 321.174 2.007 50 30 DEEARN CCS(=O)(=O)NC1CCC(Oc2ccccc2C#N)CC1 ZINC000069740890 402241793 /nfs/dbraw/zinc/24/17/93/402241793.db2.gz JJQOFMPDNRSMBZ-UHFFFAOYSA-N 0 0 308.403 2.188 50 30 DEEARN N#Cc1ccc(CC(=O)N2CCCC[C@H]2Cn2cccn2)cc1 ZINC000069973276 402253418 /nfs/dbraw/zinc/25/34/18/402253418.db2.gz KQQVBYSCAQBUET-KRWDZBQOSA-N 0 0 308.385 2.379 50 30 DEEARN Cc1ccsc1/C=N\CCc1ccc(S(N)(=O)=O)cc1 ZINC000105888988 402210521 /nfs/dbraw/zinc/21/05/21/402210521.db2.gz PPMDEDHYCDYTAV-YBEGLDIGSA-N 0 0 308.428 2.366 50 30 DEEARN COc1nccc(N[C@H](c2ccccn2)[C@H]2C[C@@H](O)C2)c1C#N ZINC000223524865 402311559 /nfs/dbraw/zinc/31/15/59/402311559.db2.gz CZZNLPSFIRWQQR-MKBNYLNASA-N 0 0 310.357 2.281 50 30 DEEARN N#Cc1ccc(C(=O)N[C@@H](c2ccccc2)[C@H]2C[C@H](O)C2)cn1 ZINC000244796050 402449357 /nfs/dbraw/zinc/44/93/57/402449357.db2.gz RRXUSFHBAGCWFT-XIRDDKMYSA-N 0 0 307.353 2.195 50 30 DEEARN C[C@H]1CN(C(=O)COc2ccc(C#N)c(Cl)c2)C[C@H](C)O1 ZINC000170603192 402506530 /nfs/dbraw/zinc/50/65/30/402506530.db2.gz ONQIQICSOAGUJC-QWRGUYRKSA-N 0 0 308.765 2.226 50 30 DEEARN C[C@H](NC(=O)Nc1ccc(C(C)(C)C#N)cc1)C(=O)N(C)C ZINC000192036993 402707190 /nfs/dbraw/zinc/70/71/90/402707190.db2.gz HGFBDAKPNIUGRY-NSHDSACASA-N 0 0 302.378 2.086 50 30 DEEARN O=[N+]([O-])c1ccc(N=NCC2CCC(O)CC2)c([N+](=O)[O-])c1 ZINC000254308669 402670901 /nfs/dbraw/zinc/67/09/01/402670901.db2.gz GKYBDGFKUXURPP-UHFFFAOYSA-N 0 0 308.294 2.452 50 30 DEEARN C[C@@]1(O)CCOC2(CC[NH+](Cc3cccc(C#N)c3)CC2)C1 ZINC000257192155 402701958 /nfs/dbraw/zinc/70/19/58/402701958.db2.gz SRHAXPOGACRFER-QGZVFWFLSA-N 0 0 300.402 2.454 50 30 DEEARN CC(C)(C)OC(=O)N1CCC(Cn2cnc(C#N)c2C#N)CC1 ZINC000195565523 402851010 /nfs/dbraw/zinc/85/10/10/402851010.db2.gz PDUDPAVQDUOXQZ-UHFFFAOYSA-N 0 0 315.377 2.274 50 30 DEEARN COc1ccc(OC)c(NN=C2C(=O)CC(C)(C)CC2=O)c1 ZINC000000444789 286343137 /nfs/dbraw/zinc/34/31/37/286343137.db2.gz SZLBNMBBSIBXFH-UHFFFAOYSA-N 0 0 304.346 2.430 50 30 DEEARN N#Cc1ccc(Cl)cc1NCc1cccc(S(N)(=O)=O)c1 ZINC000301199072 403600832 /nfs/dbraw/zinc/60/08/32/403600832.db2.gz LQENJEBVQFJWBQ-UHFFFAOYSA-N 0 0 321.789 2.471 50 30 DEEARN N#Cc1c[nH]c(C(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)c1 ZINC000299780846 403572754 /nfs/dbraw/zinc/57/27/54/403572754.db2.gz CFCWTGSDWXLPTA-SFHVURJKSA-N 0 0 323.396 2.342 50 30 DEEARN COc1ccc(S(=O)(=O)N=C2C=C(C)C(=O)C(C)=C2)cc1 ZINC000000092531 286351213 /nfs/dbraw/zinc/35/12/13/286351213.db2.gz KIXFUJIYFSQISP-UHFFFAOYSA-N 0 0 305.355 2.300 50 30 DEEARN C[C@H](C1CC1)n1cc([NH+]=C([O-])N[C@@H]2CCc3c[nH]nc3C2)cn1 ZINC000330258177 404605269 /nfs/dbraw/zinc/60/52/69/404605269.db2.gz REQRALGIEFQELV-ZWNOBZJWSA-N 0 0 314.393 2.461 50 30 DEEARN COC[C@H]1CN(Cc2cc(C#N)ccc2OC)CC(C)(C)O1 ZINC000330528172 404680598 /nfs/dbraw/zinc/68/05/98/404680598.db2.gz LPZCIIKUGPFCCN-OAHLLOKOSA-N 0 0 304.390 2.193 50 30 DEEARN C=C(C)C[C@@H](C)C(=O)N1CCN(CCc2ccncc2)CC1 ZINC000585128398 405873452 /nfs/dbraw/zinc/87/34/52/405873452.db2.gz ADZFIBDRHCIEKD-MRXNPFEDSA-N 0 0 301.434 2.371 50 30 DEEARN CC[C@H](C#N)C(=O)N[C@H](CC(C)C)C(=O)Nc1nccs1 ZINC000585090359 405866387 /nfs/dbraw/zinc/86/63/87/405866387.db2.gz CWQKRSSBXAICLZ-GHMZBOCLSA-N 0 0 308.407 2.162 50 30 DEEARN CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccncc1)O2 ZINC000229973428 287442162 /nfs/dbraw/zinc/44/21/62/287442162.db2.gz UJWZFMUVSLNJLA-XYZKALLWSA-N 0 0 321.340 2.446 50 30 DEEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N(C)C[C@H](C)C#N ZINC000045802355 424818059 /nfs/dbraw/zinc/81/80/59/424818059.db2.gz BDLIRIGIPUFAIS-VXGBXAGGSA-N 0 0 323.356 2.006 50 30 DEEARN N#Cc1cn(C2CC2)c(=O)n(Cc2c(F)cccc2Cl)c1=O ZINC000044908571 424814102 /nfs/dbraw/zinc/81/41/02/424814102.db2.gz QLHDRAKBOOKSLM-UHFFFAOYSA-N 0 0 319.723 2.057 50 30 DEEARN CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCOC)cc1 ZINC000102430677 424847759 /nfs/dbraw/zinc/84/77/59/424847759.db2.gz MLDFRGULWURTGC-ATGUSINASA-N 0 0 319.357 2.016 50 30 DEEARN CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCOC)cc1 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ZINC000581803690 784784080 /nfs/dbraw/zinc/78/40/80/784784080.db2.gz QZXPHMBLDKBIBI-OAHLLOKOSA-N 0 0 320.414 2.138 50 30 DEEARN CCC(CC)(NS(=O)(=O)c1ccc(C#N)nc1)C(F)(F)F ZINC000584908922 789635336 /nfs/dbraw/zinc/63/53/36/789635336.db2.gz YJCGDBGRVHRXAW-UHFFFAOYSA-N 0 0 321.324 2.353 50 30 DEEARN N#Cc1ccc(NCC(=O)N2CC[C@@H](O)C23CCCCC3)cc1 ZINC000585113723 789699967 /nfs/dbraw/zinc/69/99/67/789699967.db2.gz UPNQRCQAFFGIPR-MRXNPFEDSA-N 0 0 313.401 2.266 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@@H](n3ccnn3)CC2)N=N1 ZINC000952879777 792793804 /nfs/dbraw/zinc/79/38/04/792793804.db2.gz HJLPNLDGDHSQIT-CQSZACIVSA-N 0 0 314.393 2.187 50 30 DEEARN C#CC[C@@H]1CCCN(c2nnnn2[C@H]2CCOC(C)(C)C2)C1 ZINC000952880598 792794983 /nfs/dbraw/zinc/79/49/83/792794983.db2.gz WIPMASMAHLEHBY-KGLIPLIRSA-N 0 0 303.410 2.043 50 30 DEEARN C#CCCC1(CCC(=O)NCc2nccc(C(F)F)n2)N=N1 ZINC000952880970 792796413 /nfs/dbraw/zinc/79/64/13/792796413.db2.gz MZSDFKAQAFXIFO-UHFFFAOYSA-N 0 0 307.304 2.386 50 30 DEEARN C#CCCC1(CCC(=O)Nc2ccc3c(c2)CCNC3=O)N=N1 ZINC000952882838 792797521 /nfs/dbraw/zinc/79/75/21/792797521.db2.gz XWOGDIWJUWGXTH-UHFFFAOYSA-N 0 0 310.357 2.267 50 30 DEEARN CCCO[C@@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC001506422938 1061965911 /nfs/dbraw/zinc/96/59/11/1061965911.db2.gz RUIRPZXPVCSBNW-OAHLLOKOSA-N 0 0 319.401 2.433 50 30 DEEARN N#Cc1ccccc1C(=O)N1CCN(C2CCCCC2)C(=O)C1 ZINC000426538382 230804800 /nfs/dbraw/zinc/80/48/00/230804800.db2.gz LOBRKQJPIUGRHK-UHFFFAOYSA-N 0 0 311.385 2.175 50 30 DEEARN Cc1cc(C)c(C#N)c(-c2ccc(C(=O)N3CC[C@@H](O)C3)cc2)n1 ZINC000426428818 230795759 /nfs/dbraw/zinc/79/57/59/230795759.db2.gz DWXDQRAGNMYKDW-MRXNPFEDSA-N 0 0 321.380 2.444 50 30 DEEARN C[S@@](=O)C[C@H](NC(=O)c1sccc1C#N)c1ccccc1 ZINC000078972192 185138180 /nfs/dbraw/zinc/13/81/80/185138180.db2.gz DKFIWYHPGHXOJD-ZSEKCTLFSA-N 0 0 318.423 2.469 50 30 DEEARN C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H](C#N)CCC#N ZINC000079031475 185147418 /nfs/dbraw/zinc/14/74/18/185147418.db2.gz VZZHWSKFIXVCQX-KBPBESRZSA-N 0 0 306.410 2.371 50 30 DEEARN C=CCNC(=O)c1ccc(NCc2cccnc2OCC)nc1 ZINC000079029397 185147521 /nfs/dbraw/zinc/14/75/21/185147521.db2.gz PXNWGFKNODIZPG-UHFFFAOYSA-N 0 0 312.373 2.403 50 30 DEEARN N#C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@@H]1CCOC1 ZINC000095403500 185355207 /nfs/dbraw/zinc/35/52/07/185355207.db2.gz YAHGUALFCUWSCP-VHDGCEQUSA-N 0 0 302.399 2.062 50 30 DEEARN N#Cc1ccccc1CS(=O)(=O)Nc1ccc2n[nH]cc2c1 ZINC000095406553 185356080 /nfs/dbraw/zinc/35/60/80/185356080.db2.gz QAMUUKOQZSHIAP-UHFFFAOYSA-N 0 0 312.354 2.376 50 30 DEEARN CCc1nnc(Sc2nc3ncccn3n2)c(C#N)c1CC ZINC000095411905 185357871 /nfs/dbraw/zinc/35/78/71/185357871.db2.gz ZPUPMHGSMUODJX-UHFFFAOYSA-N 0 0 311.374 2.062 50 30 DEEARN C#Cc1cccc(NC(=O)CN(C)c2nccc(C)c2[N+](=O)[O-])c1 ZINC000095429742 185362537 /nfs/dbraw/zinc/36/25/37/185362537.db2.gz KBTIYUQVUXCRMF-UHFFFAOYSA-N 0 0 324.340 2.354 50 30 DEEARN C=C[C@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc21)C(=O)OC ZINC000095459584 185370587 /nfs/dbraw/zinc/37/05/87/185370587.db2.gz IVAWMVMXAVBVGC-GTNSWQLSSA-N 0 0 314.385 2.499 50 30 DEEARN C=C[C@@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc21)C(=O)OC ZINC000095459586 185370807 /nfs/dbraw/zinc/37/08/07/185370807.db2.gz IVAWMVMXAVBVGC-DIFFPNOSSA-N 0 0 314.385 2.499 50 30 DEEARN N#Cc1cc(C(=O)N2CCO[C@@H](CCc3ccccc3)C2)c[nH]1 ZINC000097111828 185411984 /nfs/dbraw/zinc/41/19/84/185411984.db2.gz AWOGESCCDBOZIM-KRWDZBQOSA-N 0 0 309.369 2.360 50 30 DEEARN C=CC[C@]1(CO)CCCN(C(=O)c2nc(C)ncc2Cl)C1 ZINC000092028296 334959060 /nfs/dbraw/zinc/95/90/60/334959060.db2.gz BOMBURJPTZSEKP-HNNXBMFYSA-N 0 0 309.797 2.229 50 30 DEEARN N#Cc1ccc(N[C@@H]2CC(=O)N(Cc3cccc(F)c3)C2)nc1 ZINC000072138849 191048360 /nfs/dbraw/zinc/04/83/60/191048360.db2.gz YISZYDPRLSQATN-OAHLLOKOSA-N 0 0 310.332 2.305 50 30 DEEARN C=CCn1nc(C)c(CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1C ZINC000072242980 191086056 /nfs/dbraw/zinc/08/60/56/191086056.db2.gz YAVQFMLHEMFTQV-BETUJISGSA-N 0 0 305.422 2.254 50 30 DEEARN CC[C@@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N1CCOCC1 ZINC000084735671 192462942 /nfs/dbraw/zinc/46/29/42/192462942.db2.gz QUUBMFBHUGUTFW-CVEARBPZSA-N 0 0 319.449 2.030 50 30 DEEARN CC(C)(C#N)NS(=O)(=O)c1ccc(CC(F)(F)F)cc1 ZINC000225630330 186285072 /nfs/dbraw/zinc/28/50/72/186285072.db2.gz IOXSRFXZMCALTK-UHFFFAOYSA-N 0 0 306.309 2.372 50 30 DEEARN COCc1nc(NC(=O)CCc2nc3ccccc3[nH]2)n[nH]1 ZINC000072403539 191150498 /nfs/dbraw/zinc/15/04/98/191150498.db2.gz VJJLPSYGGCOQJY-UHFFFAOYSA-N 0 0 300.322 2.048 50 30 DEEARN Cc1cnc([C@H](C)NC(=O)N2CC[C@@H](c3nccn3C)C2)o1 ZINC000329457423 539921106 /nfs/dbraw/zinc/92/11/06/539921106.db2.gz QRCPJEVTURZAQO-NWDGAFQWSA-N 0 0 303.366 2.181 50 30 DEEARN CS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1C#N ZINC000001404342 180862506 /nfs/dbraw/zinc/86/25/06/180862506.db2.gz WLSIFXYUJQPRIQ-UHFFFAOYSA-N 0 0 300.339 2.214 50 30 DEEARN Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1F ZINC000004520760 181119839 /nfs/dbraw/zinc/11/98/39/181119839.db2.gz WXXAOBKRBIGBSW-UHFFFAOYSA-N 0 0 313.332 2.423 50 30 DEEARN C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@H](C)[C@H](O)[C@@H]12 ZINC000004731138 181143707 /nfs/dbraw/zinc/14/37/07/181143707.db2.gz QKVABRCMWRXFAF-YVFQKMDQSA-N 0 0 308.374 2.145 50 30 biogenic DEEARN Cc1c(N)onc1C1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000065168020 354678993 /nfs/dbraw/zinc/67/89/93/354678993.db2.gz NUXJFTHAFYQIFE-UHFFFAOYSA-N 0 0 310.357 2.457 50 30 DEEARN N#CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000003239305 283050680 /nfs/dbraw/zinc/05/06/80/283050680.db2.gz KPJWVIVLVNTNFO-UHFFFAOYSA-N 0 0 301.327 2.433 50 30 DEEARN Cc1nc(C)n([C@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1 ZINC000072235469 354898772 /nfs/dbraw/zinc/89/87/72/354898772.db2.gz IOAIJBNYKSUNRK-KRWDZBQOSA-N 0 0 323.400 2.438 50 30 DEEARN N#CC(C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccccn1 ZINC000073970953 354996191 /nfs/dbraw/zinc/99/61/91/354996191.db2.gz OQFFYHBJYNUCEP-NSHDSACASA-N 0 0 321.258 2.139 50 30 DEEARN N#Cc1cccnc1N[C@H]1CCCN(Cc2noc(C3CC3)n2)C1 ZINC000075128553 355070627 /nfs/dbraw/zinc/07/06/27/355070627.db2.gz QSZAWDZLRLYIHV-AWEZNQCLSA-N 0 0 324.388 2.290 50 30 DEEARN C[C@@]1(c2cccnc2)NC(=O)N(Cc2cc(C#N)ccc2F)C1=O ZINC000075094293 355068222 /nfs/dbraw/zinc/06/82/22/355068222.db2.gz FKWFLZMIXDGNPW-KRWDZBQOSA-N 0 0 324.315 2.060 50 30 DEEARN C=CCOc1ccc(CN(C)C[C@H](C)CS(C)(=O)=O)cc1 ZINC000079097997 355296333 /nfs/dbraw/zinc/29/63/33/355296333.db2.gz KOTQLIIEPCTZKD-AWEZNQCLSA-N 0 0 311.447 2.364 50 30 DEEARN Cc1nc(SCC(=O)NC(=O)NC(C)C)c(C#N)c(C)c1C ZINC000005172319 181213243 /nfs/dbraw/zinc/21/32/43/181213243.db2.gz UPLLBXDEFOSTLE-UHFFFAOYSA-N 0 0 320.418 2.205 50 30 DEEARN CCCCC#C[C@](C)(O)C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005244137 181221171 /nfs/dbraw/zinc/22/11/71/181221171.db2.gz OOQQMOMCIHDPIR-WMZOPIPTSA-N 0 0 303.402 2.217 50 30 DEEARN COc1cccc(CC(C)(C)NS(=O)(=O)CC2(C#N)CC2)c1 ZINC000195565360 356258087 /nfs/dbraw/zinc/25/80/87/356258087.db2.gz FTRDFAJUTCGGOX-UHFFFAOYSA-N 0 0 322.430 2.239 50 30 DEEARN COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](O)C1CCCCC1 ZINC000225478923 356276974 /nfs/dbraw/zinc/27/69/74/356276974.db2.gz SEEHVWYVXIGLTE-ZBFHGGJFSA-N 0 0 302.374 2.317 50 30 DEEARN CNC(=C(N=Nc1ccc(Cl)cc1)[N+](=O)[O-])N1CCCC1 ZINC000005621366 181264392 /nfs/dbraw/zinc/26/43/92/181264392.db2.gz GSQOMBLEHJMZTF-AYCYWLMJSA-N 0 0 309.757 2.466 50 30 DEEARN Cc1cc(C)c(C#N)c(SCn2nnc3ccccc3c2=O)n1 ZINC000005643428 181267337 /nfs/dbraw/zinc/26/73/37/181267337.db2.gz GBBYGQYKGYZVAH-UHFFFAOYSA-N 0 0 323.381 2.425 50 30 DEEARN CCOc1cc([C@@H]2NC(=O)N(C)C3=C2C(=O)CCC3)ccc1O ZINC000005712279 181275415 /nfs/dbraw/zinc/27/54/15/181275415.db2.gz UQWBRSPZAYTFTG-INIZCTEOSA-N 0 0 316.357 2.494 50 30 DEEARN N#Cc1cccc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 ZINC000006316541 181329225 /nfs/dbraw/zinc/32/92/25/181329225.db2.gz DOYOKFRDBDTKGI-UHFFFAOYSA-N 0 0 321.289 2.406 50 30 DEEARN C=CCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000006430500 181340450 /nfs/dbraw/zinc/34/04/50/181340450.db2.gz BGBHGJZGKHALPH-UHFFFAOYSA-N 0 0 305.337 2.302 50 30 DEEARN C#CCNC(=O)[C@@H](C)Oc1cc(Br)cc(F)c1F ZINC000195211219 201360416 /nfs/dbraw/zinc/36/04/16/201360416.db2.gz GFQUJXMYUKYWII-SSDOTTSWSA-N 0 0 318.117 2.244 50 30 DEEARN C=CC[C@]1(CO)CCCN(C(=O)CN(C)Cc2ccccc2)C1 ZINC000091593372 193077125 /nfs/dbraw/zinc/07/71/25/193077125.db2.gz CGNFNSTVCHWRDQ-IBGZPJMESA-N 0 0 316.445 2.296 50 30 DEEARN CCOc1ccc(OCCn2nc(C)c(C)c(C#N)c2=O)cc1 ZINC000007025197 181432584 /nfs/dbraw/zinc/43/25/84/181432584.db2.gz ASLWCQBVTNPHRG-UHFFFAOYSA-N 0 0 313.357 2.210 50 30 DEEARN CC(C)[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCS1 ZINC000096428753 193637151 /nfs/dbraw/zinc/63/71/51/193637151.db2.gz MPJHNNSABBZLCE-AWEZNQCLSA-N 0 0 310.444 2.320 50 30 DEEARN CC(C)NC(=O)NCc1ccc(C(=O)OCCCC#N)cc1 ZINC000021839203 182294828 /nfs/dbraw/zinc/29/48/28/182294828.db2.gz HCZGDACEWSDHBK-UHFFFAOYSA-N 0 0 303.362 2.355 50 30 DEEARN CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(C#N)c1 ZINC000024652636 182386037 /nfs/dbraw/zinc/38/60/37/182386037.db2.gz YEQPPODDPYHADM-OAHLLOKOSA-N 0 0 308.337 2.470 50 30 DEEARN Cc1nn(C[C@@H](O)c2ccc(Cl)cc2)c(=O)c(C#N)c1C ZINC000028915552 182545888 /nfs/dbraw/zinc/54/58/88/182545888.db2.gz LUJQNWDXAKXBHF-CQSZACIVSA-N 0 0 303.749 2.119 50 30 DEEARN COCc1nn2c(ncc(C#N)c2N)c1-c1ccc(OC)cc1 ZINC000101264947 193809545 /nfs/dbraw/zinc/80/95/45/193809545.db2.gz YNFUESYSDAZZHB-UHFFFAOYSA-N 0 0 309.329 2.005 50 30 DEEARN CCOc1ccc(CN2CCN(C(=O)C(C)(C)C#N)CC2)cc1 ZINC000042127975 183234192 /nfs/dbraw/zinc/23/41/92/183234192.db2.gz RGRABDORHRZSPS-UHFFFAOYSA-N 0 0 315.417 2.279 50 30 DEEARN CC(C)(C)OCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000058172239 184084529 /nfs/dbraw/zinc/08/45/29/184084529.db2.gz TYRIHZQDPPUIMB-QGZVFWFLSA-N 0 0 315.373 2.140 50 30 DEEARN C[C@@H]1CN(C(=O)CCNc2c(F)cc(C#N)cc2F)C[C@@H](C)O1 ZINC000058192000 184086098 /nfs/dbraw/zinc/08/60/98/184086098.db2.gz SFJSJHWCDOYGHS-GHMZBOCLSA-N 0 0 323.343 2.274 50 30 DEEARN Cc1nn2c(nc(C)c2CNC(=O)c2cccc(C#N)c2)s1 ZINC000065216978 184314966 /nfs/dbraw/zinc/31/49/66/184314966.db2.gz DBJGRFQLGIJROQ-UHFFFAOYSA-N 0 0 311.370 2.209 50 30 DEEARN CCOC[C@H]1CCCN1C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000065380841 184331988 /nfs/dbraw/zinc/33/19/88/184331988.db2.gz CPTWLUQOIPRISX-QGZVFWFLSA-N 0 0 315.413 2.450 50 30 DEEARN N#CC1(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCC1 ZINC000065576443 184367984 /nfs/dbraw/zinc/36/79/84/184367984.db2.gz ZRYQWTPJFFUFJD-UHFFFAOYSA-N 0 0 306.749 2.216 50 30 DEEARN CS(=O)(=O)Nc1ccc(Oc2ncc(C#N)cc2Cl)cn1 ZINC000225533440 256595904 /nfs/dbraw/zinc/59/59/04/256595904.db2.gz DJMGXFOTVVDDLT-UHFFFAOYSA-N 0 0 324.749 2.165 50 30 DEEARN CCS[C@@H]1CC[C@@H](N(C)S(=O)(=O)N(C)[C@@H](C)CC#N)C1 ZINC000252497448 256611917 /nfs/dbraw/zinc/61/19/17/256611917.db2.gz QHXPJBGHEGYZEA-YNEHKIRRSA-N 0 0 319.496 2.071 50 30 DEEARN Cc1cccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1 ZINC000017053207 257213341 /nfs/dbraw/zinc/21/33/41/257213341.db2.gz YPEDINWEPYWRBL-VXLYETTFSA-N 0 0 315.352 2.207 50 30 DEEARN CCOCn1nc(C)c(C[C@@H](C)C(=O)N[C@H](CC)CC#N)c1C ZINC000521396342 257239994 /nfs/dbraw/zinc/23/99/94/257239994.db2.gz OMDXFDULVJYWIJ-IUODEOHRSA-N 0 0 320.437 2.481 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)cc1 ZINC000071860389 184873407 /nfs/dbraw/zinc/87/34/07/184873407.db2.gz NTGGDOJZBKJFEV-UHFFFAOYSA-N 0 0 307.357 2.065 50 30 DEEARN CCC(=O)N1CCCC[C@@H]1C(=O)N(C)Cc1cccc(C#N)c1 ZINC000069622782 184827037 /nfs/dbraw/zinc/82/70/37/184827037.db2.gz PMAGILLAUBLVOT-MRXNPFEDSA-N 0 0 313.401 2.308 50 30 DEEARN COC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21 ZINC000004028660 401725357 /nfs/dbraw/zinc/72/53/57/401725357.db2.gz WBFTYXFEVUSNHU-RDEFGAFOSA-N 0 0 320.341 2.181 50 30 biogenic DEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccn2)CC1 ZINC000006250565 401731413 /nfs/dbraw/zinc/73/14/13/401731413.db2.gz MNZLAFDTNQFKEG-UHFFFAOYSA-N 0 0 309.329 2.188 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1cccc(F)c1 ZINC000006642782 401732320 /nfs/dbraw/zinc/73/23/20/401732320.db2.gz AQHSJMZSAGSZDX-IWAYRVGRSA-N 0 0 318.348 2.437 50 30 DEEARN N#Cc1cccc(NC(=O)C2CCN(c3cnccn3)CC2)c1 ZINC000006767796 401732843 /nfs/dbraw/zinc/73/28/43/401732843.db2.gz LLTWIYPJLKCYNR-UHFFFAOYSA-N 0 0 307.357 2.203 50 30 DEEARN NC(=S)N/N=C/c1cccc(OCCOc2ccccc2)c1 ZINC000006864369 401733478 /nfs/dbraw/zinc/73/34/78/401733478.db2.gz GZBAQBXSRWAXHL-LDADJPATSA-N 0 0 315.398 2.312 50 30 DEEARN Cc1cc(C)n(CC(=O)Nc2cc(F)ccc2F)c(=O)c1C#N ZINC000007615862 401742103 /nfs/dbraw/zinc/74/21/03/401742103.db2.gz SYEVAKAFXNJDSV-UHFFFAOYSA-N 0 0 317.295 2.254 50 30 DEEARN Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-] ZINC000000075465 401687744 /nfs/dbraw/zinc/68/77/44/401687744.db2.gz JLRPBEAXLCQKGS-UHFFFAOYSA-N 0 0 317.326 2.311 50 30 DEEARN CCc1nn(Cc2cccc([N+](=O)[O-])c2)c(=O)c(C#N)c1CC ZINC000071882305 401691760 /nfs/dbraw/zinc/69/17/60/401691760.db2.gz HYZRSVWAMIWGFX-UHFFFAOYSA-N 0 0 312.329 2.196 50 30 DEEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\n2cnnc2)o1 ZINC000000259868 401692754 /nfs/dbraw/zinc/69/27/54/401692754.db2.gz PIAAMHIRKCRJEO-IDUWFGFVSA-N 0 0 313.273 2.337 50 30 DEEARN COc1ccc(S(=O)(=O)N/N=C(/C)c2cccs2)cc1 ZINC000000299168 401693787 /nfs/dbraw/zinc/69/37/87/401693787.db2.gz VAMKPRREGWLJJP-UVTDQMKNSA-N 0 0 310.400 2.459 50 30 DEEARN C=C(Cl)Cn1nnc([C@H](NC(=O)c2ccccc2)C2CC2)n1 ZINC000071911006 401696113 /nfs/dbraw/zinc/69/61/13/401696113.db2.gz SGEAHUGBOKKJKM-CYBMUJFWSA-N 0 0 317.780 2.307 50 30 DEEARN C=CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000450088 401698037 /nfs/dbraw/zinc/69/80/37/401698037.db2.gz JVBROAOLYNZOAG-ZDUSSCGKSA-N 0 0 302.286 2.065 50 30 DEEARN N#Cc1ccc(S(=O)(=O)NCCc2ccccc2F)cc1 ZINC000008166905 401749601 /nfs/dbraw/zinc/74/96/01/401749601.db2.gz UCENFNTYQWFZMG-UHFFFAOYSA-N 0 0 304.346 2.218 50 30 DEEARN c1ccc(CN2CN=C(Nc3nc4ccccc4o3)NC2)cc1 ZINC000001265538 401705387 /nfs/dbraw/zinc/70/53/87/401705387.db2.gz MVWDBCCMQPWOKV-UHFFFAOYSA-N 0 0 307.357 2.425 50 30 DEEARN Cn1nc(Br)c2c1ncnc2N[C@H]1CCC[C@H]1C#N ZINC000072312146 401708898 /nfs/dbraw/zinc/70/88/98/401708898.db2.gz JOPACJMRMIPNCG-YUMQZZPRSA-N 0 0 321.182 2.230 50 30 DEEARN CCCCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000002022885 401711452 /nfs/dbraw/zinc/71/14/52/401711452.db2.gz KDASCPRTTLWLBW-UHFFFAOYSA-N 0 0 321.425 2.216 50 30 DEEARN COc1ccc(OC)c([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)c1 ZINC000013125291 401796953 /nfs/dbraw/zinc/79/69/53/401796953.db2.gz GGFATDDPEQYIMU-OAHLLOKOSA-N 0 0 314.345 2.173 50 30 DEEARN CCc1cc(NCC(=O)NC)n2c3ccccc3nc2c1C#N ZINC000008338321 401752038 /nfs/dbraw/zinc/75/20/38/401752038.db2.gz CLDLMIWQLCYSBM-UHFFFAOYSA-N 0 0 307.357 2.079 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC1CCCCC1 ZINC000008772479 401756224 /nfs/dbraw/zinc/75/62/24/401756224.db2.gz GMNKGJWEXUPLMS-UHFFFAOYSA-N 0 0 315.417 2.493 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H](C)C1 ZINC000009609147 401764175 /nfs/dbraw/zinc/76/41/75/401764175.db2.gz FJUNHZSDKPPJFY-LLVKDONJSA-N 0 0 301.390 2.055 50 30 DEEARN CCNC(=O)c1cccc(NC(=O)CNc2cccc(C#N)c2)c1 ZINC000011253405 401773485 /nfs/dbraw/zinc/77/34/85/401773485.db2.gz KFPAQEXUKUHONP-UHFFFAOYSA-N 0 0 322.368 2.359 50 30 DEEARN CCN1C(=O)CS/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000012364204 401784092 /nfs/dbraw/zinc/78/40/92/401784092.db2.gz SLYHBUCOBHVAGO-NXVVXOECSA-N 0 0 305.403 2.106 50 30 DEEARN Cc1ccc(C(=O)Nc2ccc(/C(N)=N\O)cc2)cc1[N+](=O)[O-] ZINC000012462435 401786340 /nfs/dbraw/zinc/78/63/40/401786340.db2.gz BJOREIVGJDMPSO-UHFFFAOYSA-N 0 0 314.301 2.250 50 30 DEEARN C=CCNC(=O)[C@H](C)Sc1cc(C(N)=O)c2ccccc2n1 ZINC000012807347 401792240 /nfs/dbraw/zinc/79/22/40/401792240.db2.gz ZSZZXXMDHPOXKF-JTQLQIEISA-N 0 0 315.398 2.117 50 30 DEEARN N#Cc1cccnc1N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1 ZINC000077554284 401820109 /nfs/dbraw/zinc/82/01/09/401820109.db2.gz UMFDTDAFJOLWOP-SFHVURJKSA-N 0 0 310.401 2.325 50 30 DEEARN C[C@@H]1CCCc2sc3nc(SCC#N)n(N)c(=O)c3c21 ZINC000019797063 401823172 /nfs/dbraw/zinc/82/31/72/401823172.db2.gz AMUDZZRGWZGZHD-SSDOTTSWSA-N 0 0 306.416 2.227 50 30 DEEARN N#Cc1nccnc1NCCc1csc(N2CCCC2)n1 ZINC000078340430 401847564 /nfs/dbraw/zinc/84/75/64/401847564.db2.gz QCQITRLNIUOKHU-UHFFFAOYSA-N 0 0 300.391 2.060 50 30 DEEARN CCN1C[C@@H](C(=O)Nc2ccccc2SCCC#N)CC1=O ZINC000078568848 401856682 /nfs/dbraw/zinc/85/66/82/401856682.db2.gz RAJVRWCXGSNUOW-LBPRGKRZSA-N 0 0 317.414 2.499 50 30 DEEARN N#Cc1cn(C2CC2)c(=O)n(Cc2cccc3ccccc32)c1=O ZINC000029750125 401858818 /nfs/dbraw/zinc/85/88/18/401858818.db2.gz LILMCDRYSLOBLC-UHFFFAOYSA-N 0 0 317.348 2.418 50 30 DEEARN N#Cc1ccc(NCCNC(=O)CCc2cccs2)nc1 ZINC000032828165 401884297 /nfs/dbraw/zinc/88/42/97/401884297.db2.gz AWZRGSWSVNQITG-UHFFFAOYSA-N 0 0 300.387 2.176 50 30 DEEARN CC(=O)c1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CCC3)cc1 ZINC000032985393 401886820 /nfs/dbraw/zinc/88/68/20/401886820.db2.gz JKBLFAZCTNPBKF-UHFFFAOYSA-N 0 0 306.321 2.431 50 30 DEEARN N#Cc1cnc(N2CCCC[C@H]2CNC(=O)c2ccccc2)cn1 ZINC000133464259 401887491 /nfs/dbraw/zinc/88/74/91/401887491.db2.gz HIDVQAIITPBUQW-INIZCTEOSA-N 0 0 321.384 2.137 50 30 DEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000036614667 401906127 /nfs/dbraw/zinc/90/61/27/401906127.db2.gz AUJXNMBDUKMTSC-UHFFFAOYSA-N 0 0 320.414 2.176 50 30 DEEARN N#Cc1c[nH]c(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCSC2)c1 ZINC000089762050 401960974 /nfs/dbraw/zinc/96/09/74/401960974.db2.gz CWWLFHTWCCEFKQ-OLZOCXBDSA-N 0 0 305.403 2.013 50 30 DEEARN C=CC[C@]1(C(=O)[O-])CCCN(C(=O)C2CCC(C[NH3+])CC2)C1 ZINC000091595456 401996885 /nfs/dbraw/zinc/99/68/85/401996885.db2.gz SJPDWGJNTQUKCZ-KVULBXGLSA-N 0 0 308.422 2.021 50 30 DEEARN C[C@@H](CC#N)Sc1ccccc1NC(=O)CN1CCOCC1 ZINC000095953616 402036039 /nfs/dbraw/zinc/03/60/39/402036039.db2.gz APLOLGHMNRVBPT-ZDUSSCGKSA-N 0 0 319.430 2.352 50 30 DEEARN C#CCC(C)(C)COC(=O)c1ccc(N2CCNC2=O)cc1 ZINC000095997385 402045324 /nfs/dbraw/zinc/04/53/24/402045324.db2.gz MEJHMYDDPWBWBK-UHFFFAOYSA-N 0 0 300.358 2.423 50 30 DEEARN C=CCN(C(=O)CCn1c(C)cc(C)nc1=O)C1CCCC1 ZINC000055072213 402075593 /nfs/dbraw/zinc/07/55/93/402075593.db2.gz DQCDFECFEFOWSX-UHFFFAOYSA-N 0 0 303.406 2.207 50 30 DEEARN COC(=O)CNC(=O)c1cccc(OCc2ccccc2C#N)c1 ZINC000055141309 402076360 /nfs/dbraw/zinc/07/63/60/402076360.db2.gz WUWQAGYCMDYDGW-UHFFFAOYSA-N 0 0 324.336 2.040 50 30 DEEARN C=CCCO[C@H](C)C(=O)N1CCN(Cc2cccc(O)c2)CC1 ZINC000096415618 402081133 /nfs/dbraw/zinc/08/11/33/402081133.db2.gz BJFUKRIRBZBUNA-OAHLLOKOSA-N 0 0 318.417 2.018 50 30 DEEARN Cc1cnc(CNC(=O)NCc2cccc(OCC#N)c2)s1 ZINC000096440241 402087188 /nfs/dbraw/zinc/08/71/88/402087188.db2.gz LMAUMVZOFPOCNP-UHFFFAOYSA-N 0 0 316.386 2.353 50 30 DEEARN NC(=O)N1CCC[C@H](C(=O)OCC#Cc2ccc(Cl)cc2)C1 ZINC000096453077 402090720 /nfs/dbraw/zinc/09/07/20/402090720.db2.gz AWOJEAWFSDKRAZ-ZDUSSCGKSA-N 0 0 320.776 2.025 50 30 DEEARN NC(=O)N1CCC[C@@H](C(=O)OCC#Cc2ccc(Cl)cc2)C1 ZINC000096453076 402090733 /nfs/dbraw/zinc/09/07/33/402090733.db2.gz AWOJEAWFSDKRAZ-CYBMUJFWSA-N 0 0 320.776 2.025 50 30 DEEARN CC(C)[C@H](C)NC(=O)C1CCN(c2ncccc2C#N)CC1 ZINC000058180060 402098886 /nfs/dbraw/zinc/09/88/86/402098886.db2.gz IFDGGSWKZWILDR-ZDUSSCGKSA-N 0 0 300.406 2.330 50 30 DEEARN CN(C(=O)CN1c2ccccc2SCC1=O)C1(C#N)CCC1 ZINC000058431546 402101162 /nfs/dbraw/zinc/10/11/62/402101162.db2.gz ZWPREKJOFLOZHS-UHFFFAOYSA-N 0 0 315.398 2.030 50 30 DEEARN Cc1nc2ccccc2n(CCCNc2ccc(C#N)cn2)c1=O ZINC000097049865 402103035 /nfs/dbraw/zinc/10/30/35/402103035.db2.gz CHHPXERXRCHOML-UHFFFAOYSA-N 0 0 319.368 2.474 50 30 DEEARN C=CCCC[C@@H](C)NC(=O)N1CCN(c2ccnc(C)n2)CC1 ZINC000097136842 402110500 /nfs/dbraw/zinc/11/05/00/402110500.db2.gz YEGTYSUKFQNYEC-CQSZACIVSA-N 0 0 317.437 2.361 50 30 DEEARN N#Cc1ccc(OCCN2CCO[C@@H](c3nccs3)C2)cc1 ZINC000097203670 402117561 /nfs/dbraw/zinc/11/75/61/402117561.db2.gz VBMYXRWFBUWFRW-OAHLLOKOSA-N 0 0 315.398 2.467 50 30 DEEARN C=C(C)COc1cccc(NC(=O)N[C@@H]2CCCCNC2=O)c1 ZINC000067320650 402156696 /nfs/dbraw/zinc/15/66/96/402156696.db2.gz QNFVCUIYODYMJM-OAHLLOKOSA-N 0 0 317.389 2.432 50 30 DEEARN Cc1ccc(/C=C\C(=O)N2CCN(c3cc(C#N)ccn3)CC2)o1 ZINC000103396461 402186869 /nfs/dbraw/zinc/18/68/69/402186869.db2.gz GWSSPPKHKJTTNA-PLNGDYQASA-N 0 0 322.368 2.217 50 30 DEEARN N#Cc1ccc(C(F)(F)F)c(NCCN2C(=O)CCC2=O)c1 ZINC000124664500 402191443 /nfs/dbraw/zinc/19/14/43/402191443.db2.gz MJOMFNWIJPVRCV-UHFFFAOYSA-N 0 0 311.263 2.138 50 30 DEEARN COc1ccc(NC(=O)[C@@H](C#N)C(=O)[C@H](C)SC)cc1OC ZINC000102766108 402171934 /nfs/dbraw/zinc/17/19/34/402171934.db2.gz KPMRZTIVYVWSMV-ONGXEEELSA-N 0 0 322.386 2.103 50 30 DEEARN O=S(=O)(OCC(F)(F)C(F)F)c1ccc2c(c1)COC2 ZINC000069092026 402213156 /nfs/dbraw/zinc/21/31/56/402213156.db2.gz SOGKTKVSCGUTOB-UHFFFAOYSA-N 0 0 314.256 2.323 50 30 DEEARN N#Cc1cc(S(=O)(=O)OCC(F)(F)C(F)F)ccc1F ZINC000069351422 402219664 /nfs/dbraw/zinc/21/96/64/402219664.db2.gz FIICAKDRSBUUDN-UHFFFAOYSA-N 0 0 315.219 2.303 50 30 DEEARN C=CCSCC(=O)NCCc1nc2ccc(F)cc2n1C ZINC000069599257 402233848 /nfs/dbraw/zinc/23/38/48/402233848.db2.gz MMNKWDVDCSZVBR-UHFFFAOYSA-N 0 0 307.394 2.290 50 30 DEEARN CN(CC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C#N ZINC000069618599 402234368 /nfs/dbraw/zinc/23/43/68/402234368.db2.gz YDHULQYBXJOCFH-UHFFFAOYSA-N 0 0 302.284 2.306 50 30 DEEARN CC(C)(C)SCCNC(=O)C(=O)Nc1ccc(F)c(C#N)c1 ZINC000069808510 402244706 /nfs/dbraw/zinc/24/47/06/402244706.db2.gz CHKYMRCTFRWCDH-UHFFFAOYSA-N 0 0 323.393 2.284 50 30 DEEARN CCN(C[C@@H](C)C#N)CN1C(=O)OC[C@@H]1Cc1ccccc1 ZINC000069921314 402251190 /nfs/dbraw/zinc/25/11/90/402251190.db2.gz RWCONIKZGHCLMF-HOCLYGCPSA-N 0 0 301.390 2.489 50 30 DEEARN COC(=O)c1cc(F)ccc1CSc1ncc(C#N)c(N)n1 ZINC000069925447 402251607 /nfs/dbraw/zinc/25/16/07/402251607.db2.gz DXFBBFLZBQADIT-UHFFFAOYSA-N 0 0 318.333 2.148 50 30 DEEARN COC(=O)c1occc1CN1CCC[C@]2(CCCCO2)[C@@H]1C#N ZINC000225730061 402322595 /nfs/dbraw/zinc/32/25/95/402322595.db2.gz HZVVDEOCMUJFDU-WMLDXEAASA-N 0 0 318.373 2.493 50 30 DEEARN Cn1cnnc1C1CCN(c2snc(Cl)c2C#N)CC1 ZINC000071810943 402280460 /nfs/dbraw/zinc/28/04/60/402280460.db2.gz MNJRKFLXMHDUNS-UHFFFAOYSA-N 0 0 308.798 2.181 50 30 DEEARN CCO[C@H]1CCCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)C1 ZINC000071825650 402283454 /nfs/dbraw/zinc/28/34/54/402283454.db2.gz LSQACTAERSNRNL-CJNGLKHVSA-N 0 0 302.374 2.353 50 30 DEEARN C=CCO[C@@H]1OC[C@H](OC)[C@@H](OCc2ccccc2)[C@@H]1OC ZINC000216529362 402289229 /nfs/dbraw/zinc/28/92/29/402289229.db2.gz YOWRVZQSDWJRIV-VVLHAWIVSA-N 0 0 308.374 2.161 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@@H](Oc3cnccn3)C2)cc1 ZINC000225471753 402318295 /nfs/dbraw/zinc/31/82/95/402318295.db2.gz ISNMWZOIJHANFA-OAHLLOKOSA-N 0 0 308.341 2.032 50 30 DEEARN CC#CC(=O)N[C@@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] ZINC000241719934 402444092 /nfs/dbraw/zinc/44/40/92/402444092.db2.gz QQVVRVRDTLISIW-ZDUSSCGKSA-N 0 0 318.329 2.117 50 30 DEEARN C=CCNC(=O)CS(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000170617120 402507719 /nfs/dbraw/zinc/50/77/19/402507719.db2.gz KJPVCPCIRXOROC-UHFFFAOYSA-N 0 0 309.431 2.368 50 30 DEEARN N#Cc1ccnc(NCCCS(=O)(=O)Cc2ccccc2)c1 ZINC000283558318 403206003 /nfs/dbraw/zinc/20/60/03/403206003.db2.gz NDJSEYHTKYOQND-UHFFFAOYSA-N 0 0 315.398 2.370 50 30 DEEARN Cn1cc([C@@H]2CCN(C(=O)NCC3(C(F)(F)F)CC3)C2)cn1 ZINC000329398176 404324442 /nfs/dbraw/zinc/32/44/42/404324442.db2.gz YBBFBPNTXIEHFD-SNVBAGLBSA-N 0 0 316.327 2.466 50 30 DEEARN COc1cccc(N2CC[C@@H](CNc3cnc(C#N)cn3)C2)c1 ZINC000133295619 196328237 /nfs/dbraw/zinc/32/82/37/196328237.db2.gz NVUYCKRFVGSTOR-ZDUSSCGKSA-N 0 0 309.373 2.295 50 30 DEEARN N#C[C@@H]1CCCC[C@H]1OC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000245312452 225218522 /nfs/dbraw/zinc/21/85/22/225218522.db2.gz JHQCDNDCSODJOG-GARJFASQSA-N 0 0 318.295 2.023 50 30 DEEARN N#CC(C(=O)N1CCSCC1)=C(O)C=Cc1ccc(F)cc1 ZINC000101087064 424846448 /nfs/dbraw/zinc/84/64/48/424846448.db2.gz QMNDVUBSSMFEJI-ZRFDWSJLSA-N 0 0 318.373 2.123 50 30 DEEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000102437128 424847789 /nfs/dbraw/zinc/84/77/89/424847789.db2.gz PAQSKZORHLFIQJ-CNELAYHGSA-N 0 0 309.749 2.271 50 30 DEEARN C=C(Br)CN1CCC2(CC1)[C@H](O)C[C@@H]2OCC ZINC000096421794 276854495 /nfs/dbraw/zinc/85/44/95/276854495.db2.gz BHVMXQLFSRAWKK-NEPJUHHUSA-N 0 0 304.228 2.147 50 30 DEEARN Cc1ccc2[nH]c(C3=C(N)N(c4cccc(O)c4)CC3=O)nc2c1 ZINC000008844114 281153111 /nfs/dbraw/zinc/15/31/11/281153111.db2.gz GKDUYBVIKCSGHF-UHFFFAOYSA-N 0 0 320.352 2.294 50 30 DEEARN O=C1CCCC2=Nc3nnnn3[C@@H](c3ccccc3Cl)C12 ZINC000018195990 304624426 /nfs/dbraw/zinc/62/44/26/304624426.db2.gz SWQYIWPOJXXMAP-ZDUSSCGKSA-N 0 0 301.737 2.349 50 30 DEEARN O=C1CCCC2=Nc3ncnn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000000132907 304624441 /nfs/dbraw/zinc/62/44/41/304624441.db2.gz PDULVALUAHOSJB-AWEZNQCLSA-N 0 0 311.301 2.208 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)CNc1cc(CO)ccc1Cl ZINC000069508275 331914133 /nfs/dbraw/zinc/91/41/33/331914133.db2.gz VXYFGJZWJBPIIN-HNNXBMFYSA-N 0 0 309.797 2.299 50 30 DEEARN C#CCNC(=O)CNC(=O)Nc1ccccc1-c1cccs1 ZINC000051587295 334801093 /nfs/dbraw/zinc/80/10/93/334801093.db2.gz KFSVEGYRZLPOEU-UHFFFAOYSA-N 0 0 313.382 2.286 50 30 DEEARN C=CCC[C@H](NC(=O)N1C[C@H](CO)O[C@@H](C)C1)c1ccccc1 ZINC000189991649 336258447 /nfs/dbraw/zinc/25/84/47/336258447.db2.gz MWKAZXJXJTXUAG-UAGQMJEPSA-N 0 0 318.417 2.485 50 30 DEEARN N#Cc1ccc(N[C@H](CO)Cc2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000097235013 337382412 /nfs/dbraw/zinc/38/24/12/337382412.db2.gz QTOQRIYGNDFYSL-ZDUSSCGKSA-N 0 0 313.313 2.188 50 30 DEEARN COC(=O)c1ccc(Cl)c(Cn2cnc(C#N)c2C#N)c1 ZINC000097379819 337382869 /nfs/dbraw/zinc/38/28/69/337382869.db2.gz ZYQSRKCWLRPRJA-UHFFFAOYSA-N 0 0 300.705 2.115 50 30 DEEARN C#CCSc1nncn1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000004078747 518339109 /nfs/dbraw/zinc/33/91/09/518339109.db2.gz JPKRENFUAGYWNH-VOTSOKGWSA-N 0 0 314.326 2.265 50 30 DEEARN C=CCn1nc(C)c(CCC(=O)NCCCn2cccn2)c1C ZINC000072242954 519291266 /nfs/dbraw/zinc/29/12/66/519291266.db2.gz NZVUWIYQOXPKDC-UHFFFAOYSA-N 0 0 315.421 2.022 50 30 DEEARN CCCNC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)cnn1C ZINC000002798154 519897485 /nfs/dbraw/zinc/89/74/85/519897485.db2.gz JXOTUSPSZHZDIN-RQZCQDPDSA-N 0 0 315.333 2.219 50 30 DEEARN CCCCOc1cccc(C=NNc2[nH]c(=O)nnc2C)c1 ZINC000004422777 520899277 /nfs/dbraw/zinc/89/92/77/520899277.db2.gz OALPMJKGIOLSSC-MHWRWJLKSA-N 0 0 301.350 2.098 50 30 DEEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O ZINC000032620537 522007640 /nfs/dbraw/zinc/00/76/40/522007640.db2.gz NDZLCFZIVTYPPG-APSNUPSMSA-N 0 0 318.289 2.159 50 30 DEEARN COCc1cc(C)nc(N=NCc2ccc([N+](=O)[O-])o2)c1C#N ZINC000004812623 522920026 /nfs/dbraw/zinc/92/00/26/522920026.db2.gz XBMBWNNJLIDRLX-APSNUPSMSA-N 0 0 315.289 2.355 50 30 DEEARN Cc1cc(N)nc(SCC(=O)N(CC#N)c2ccccc2)n1 ZINC000007049297 525042132 /nfs/dbraw/zinc/04/21/32/525042132.db2.gz JPHCRUSFEDNIAT-UHFFFAOYSA-N 0 0 313.386 2.016 50 30 DEEARN Cc1cc2ncn(C[C@@H](O)CN(C)C[C@@H](C)C#N)c2cc1C ZINC000065462353 525683555 /nfs/dbraw/zinc/68/35/55/525683555.db2.gz KITHJYFRUZBWCM-WFASDCNBSA-N 0 0 300.406 2.106 50 30 DEEARN N#CC1(NC(=O)CN2CCC[C@H](C(F)(F)F)C2)CCCC1 ZINC000023992419 526433378 /nfs/dbraw/zinc/43/33/78/526433378.db2.gz JPTSAIVIDDDHOY-NSHDSACASA-N 0 0 303.328 2.213 50 30 DEEARN N#CCn1c2ccsc2c(=O)n(-c2ccc(F)cc2F)c1=O ZINC000032096146 526488152 /nfs/dbraw/zinc/48/81/52/526488152.db2.gz ZDGNJYJKQYPTFK-UHFFFAOYSA-N 0 0 319.292 2.016 50 30 DEEARN C#CCN(C(=O)c1cc(-c2cccnc2)on1)c1nccs1 ZINC000225439161 526780096 /nfs/dbraw/zinc/78/00/96/526780096.db2.gz KRKBKUUNUBTLSH-UHFFFAOYSA-N 0 0 310.338 2.473 50 30 DEEARN NC(Cn1cncn1)=NOCc1ccc(Cl)cc1Cl ZINC000006321071 526816737 /nfs/dbraw/zinc/81/67/37/526816737.db2.gz SRVLRLQTRFYLIH-UHFFFAOYSA-N 0 0 300.149 2.074 50 30 DEEARN N#Cc1ccc(NCC(=O)N2CCC[C@H]2c2ncccn2)cc1 ZINC000585127862 790321763 /nfs/dbraw/zinc/32/17/63/790321763.db2.gz LHFROYUGCPJJMG-HNNXBMFYSA-N 0 0 307.357 2.124 50 30 DEEARN C=CCOc1ccccc1C(=O)NCCN=S1(=O)CCCC1 ZINC000585131403 790328605 /nfs/dbraw/zinc/32/86/05/790328605.db2.gz VEBROMLELUVSQU-UHFFFAOYSA-N 0 0 322.430 2.243 50 30 DEEARN N#Cc1ccc(C(=O)N2CC[C@@H](Cc3nnc(C4CC4)[nH]3)C2)cc1 ZINC000581780080 784773156 /nfs/dbraw/zinc/77/31/56/784773156.db2.gz NCZFHCZYLVYUBD-ZDUSSCGKSA-N 0 0 321.384 2.259 50 30 DEEARN C#CCCC1(CCC(=O)N[C@H]2CCc3nc(C)ncc3C2)N=N1 ZINC000952881411 792796125 /nfs/dbraw/zinc/79/61/25/792796125.db2.gz MVSBMASSEFFPIR-AWEZNQCLSA-N 0 0 311.389 2.114 50 30 DEEARN CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cc(C#N)c[nH]1 ZINC001506399770 1061941636 /nfs/dbraw/zinc/94/16/36/1061941636.db2.gz DXTMMDJTUSUCBS-UHFFFAOYSA-N 0 0 305.341 2.344 50 30 DEEARN C=CCNc1ncc(C(=O)NC[C@H](C)Cn2cccn2)s1 ZINC000079110282 185159091 /nfs/dbraw/zinc/15/90/91/185159091.db2.gz YJYTZKVPJJGLSJ-NSHDSACASA-N 0 0 305.407 2.004 50 30 DEEARN COc1ccccc1NC(=O)COC(=O)c1ccc(C#N)cc1 ZINC000003474591 190618176 /nfs/dbraw/zinc/61/81/76/190618176.db2.gz IOMRFFADMQYBPI-UHFFFAOYSA-N 0 0 310.309 2.362 50 30 DEEARN N#C[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)[C@H]1CCOC1 ZINC000095399727 185354102 /nfs/dbraw/zinc/35/41/02/185354102.db2.gz RFZBRIMXJASPHO-BONVTDFDSA-N 0 0 317.776 2.409 50 30 DEEARN C[C@H](C#N)CNC(=O)c1cccn1-c1ccc2c(c1)OCCO2 ZINC000095401881 185354740 /nfs/dbraw/zinc/35/47/40/185354740.db2.gz FSTCCTSEIFHXFZ-GFCCVEGCSA-N 0 0 311.341 2.138 50 30 DEEARN N#Cc1ccc(N2CCC[C@H]2C(=O)N2CCOCC2)cc1Cl ZINC000095407750 185356505 /nfs/dbraw/zinc/35/65/05/185356505.db2.gz NBYNKXWKGSPJIL-HNNXBMFYSA-N 0 0 319.792 2.039 50 30 DEEARN COC[C@](C)(C#N)NC(=O)Cc1cccc2ccc(OC)cc21 ZINC000095436214 185364958 /nfs/dbraw/zinc/36/49/58/185364958.db2.gz QNUPRMNWSOWROG-SFHVURJKSA-N 0 0 312.369 2.436 50 30 DEEARN CCc1nc2n(n1)C[C@@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)CC2 ZINC000097144818 185415747 /nfs/dbraw/zinc/41/57/47/185415747.db2.gz DRIKUFRDXDHKQS-LBPRGKRZSA-N 0 0 312.333 2.047 50 30 DEEARN C=CCN1C(=S)N=NC1CCC(=O)Nc1ccc(F)cc1 ZINC000226818611 201787273 /nfs/dbraw/zinc/78/72/73/201787273.db2.gz BONCPWAEASFFIT-UHFFFAOYSA-N 0 0 306.366 2.463 50 30 DEEARN C#CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 ZINC000069813617 190822711 /nfs/dbraw/zinc/82/27/11/190822711.db2.gz UZFCUVFRXXEFJK-UHFFFAOYSA-N 0 0 310.357 2.259 50 30 DEEARN CCCC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N/OCC ZINC000100162635 282597660 /nfs/dbraw/zinc/59/76/60/282597660.db2.gz WULKMVHJDWOWAT-NCCRNRFZSA-N 0 0 311.378 2.153 50 30 biogenic DEEARN C=CCn1c2ccccc2c2nnc(SCC(=O)OC)nc21 ZINC000000105407 180694547 /nfs/dbraw/zinc/69/45/47/180694547.db2.gz UZCFOSKCAUEHPD-UHFFFAOYSA-N 0 0 314.370 2.431 50 30 DEEARN COc1ccc(S(=O)(=O)N/N=C/c2ccccc2F)cc1 ZINC000000298910 180751916 /nfs/dbraw/zinc/75/19/16/180751916.db2.gz QIWGPSOGHBGJTG-MHWRWJLKSA-N 0 0 308.334 2.147 50 30 DEEARN CC(=O)Nc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1 ZINC000000357950 180765788 /nfs/dbraw/zinc/76/57/88/180765788.db2.gz HCFCONVRPKAOAR-UHFFFAOYSA-N 0 0 308.341 2.139 50 30 DEEARN CCc1ccccc1OCC(=O)Nc1nc[nH]c1C(=O)OC ZINC000328589890 539908795 /nfs/dbraw/zinc/90/87/95/539908795.db2.gz MJVYDGTYMXAQLL-UHFFFAOYSA-N 0 0 303.318 2.426 50 30 DEEARN N#Cc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1 ZINC000003509142 181028123 /nfs/dbraw/zinc/02/81/23/181028123.db2.gz DGBBURWRDAYXFC-UHFFFAOYSA-N 0 0 320.304 2.011 50 30 DEEARN Cc1nc2ccccc2c(SCC(=O)N(C)CCC#N)n1 ZINC000004221399 181086055 /nfs/dbraw/zinc/08/60/55/181086055.db2.gz MXNKLCLSPHBIIG-UHFFFAOYSA-N 0 0 300.387 2.402 50 30 DEEARN Cc1ccc(F)c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 ZINC000004384529 181104818 /nfs/dbraw/zinc/10/48/18/181104818.db2.gz FRLSIKBURYVFHY-UHFFFAOYSA-N 0 0 313.332 2.423 50 30 DEEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2ccccc21 ZINC000004543412 181122498 /nfs/dbraw/zinc/12/24/98/181122498.db2.gz CUNZLHSOZIYVFD-QGZVFWFLSA-N 0 0 311.362 2.189 50 30 DEEARN CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc1 ZINC000004600845 181128687 /nfs/dbraw/zinc/12/86/87/181128687.db2.gz AYXVOMORPYSBRU-DHYBNWAYSA-N 0 0 323.396 2.284 50 30 DEEARN C=CCN(CC=C)C(=S)NC(=O)Cc1ccc(OC)cc1 ZINC000004657231 181132585 /nfs/dbraw/zinc/13/25/85/181132585.db2.gz UCWKTPCXWMOAIQ-UHFFFAOYSA-N 0 0 304.415 2.313 50 30 DEEARN Cc1nc(NC(=O)c2ccccn2)n(-c2ccc(C#N)cc2)n1 ZINC000072292774 354900990 /nfs/dbraw/zinc/90/09/90/354900990.db2.gz OIIGZYSSWKVVCE-UHFFFAOYSA-N 0 0 304.313 2.095 50 30 DEEARN COC(=O)[C@H](Cc1ccccc1)NC(C)=CC(=O)C(F)(F)F ZINC000004864117 181165342 /nfs/dbraw/zinc/16/53/42/181165342.db2.gz XRRYZEBVVAFPAA-OANVXVOSSA-N 0 0 315.291 2.396 50 30 DEEARN N=C(NOC(=O)c1ccccc1Br)c1ccncc1 ZINC000004860229 181164307 /nfs/dbraw/zinc/16/43/07/181164307.db2.gz MOVKINDGOSXQTO-UHFFFAOYSA-N 0 0 320.146 2.321 50 30 DEEARN COc1ccccc1CNC(=O)COC(=O)c1ccc(C#N)cc1 ZINC000004966417 181180852 /nfs/dbraw/zinc/18/08/52/181180852.db2.gz BUUHQZJKGATQLV-UHFFFAOYSA-N 0 0 324.336 2.040 50 30 DEEARN O=C(C(Br)=CNC[C@H]1CCCO1)C(F)(F)F ZINC000005072018 181201182 /nfs/dbraw/zinc/20/11/82/181201182.db2.gz JLPPSGWYQWMIAU-XOQWBGJWSA-N 0 0 302.090 2.123 50 30 DEEARN C[C@H](c1ccccn1)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000097378937 355704998 /nfs/dbraw/zinc/70/49/98/355704998.db2.gz QDAAHCAOVKHKBL-OAHLLOKOSA-N 0 0 320.396 2.472 50 30 DEEARN Cc1ccccc1-c1nnn(CC(=O)Nc2ccc(C#N)cc2)n1 ZINC000005262233 181223713 /nfs/dbraw/zinc/22/37/13/181223713.db2.gz NWBOAHAGJJQTDR-UHFFFAOYSA-N 0 0 318.340 2.159 50 30 DEEARN C=CCCC[C@H](C)NC(=O)N1CCN(c2cc(C)[nH]n2)CC1 ZINC000186820646 356212710 /nfs/dbraw/zinc/21/27/10/356212710.db2.gz NMXVIGYWHOKGDL-ZDUSSCGKSA-N 0 0 305.426 2.295 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OC[Si](C)(C)C ZINC000195530503 356255456 /nfs/dbraw/zinc/25/54/56/356255456.db2.gz CEWGXLKKFPVTKN-UHFFFAOYSA-N 0 0 306.438 2.217 50 30 DEEARN C#CCOc1ccc(N(C)C(=O)c2cnc3c(c2)ncn3C)cc1 ZINC000195555704 356256938 /nfs/dbraw/zinc/25/69/38/356256938.db2.gz VNHGAYNFWKUYST-UHFFFAOYSA-N 0 0 320.352 2.257 50 30 DEEARN N#Cc1ncn(Cc2noc(-c3cccc(Cl)c3)n2)c1C#N ZINC000195565535 356258268 /nfs/dbraw/zinc/25/82/68/356258268.db2.gz QYYUQSPXSKMQAH-UHFFFAOYSA-N 0 0 310.704 2.378 50 30 DEEARN C=C(Cl)CS(=O)(=O)NCc1ccnc(OC2CCC2)c1 ZINC000195578837 356259226 /nfs/dbraw/zinc/25/92/26/356259226.db2.gz ADLJMWCJGLPEEX-UHFFFAOYSA-N 0 0 316.810 2.185 50 30 DEEARN NC(=S)N/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O ZINC000002562164 283396571 /nfs/dbraw/zinc/39/65/71/283396571.db2.gz NYFRVIVYZZQZES-CRKCGEKBSA-N 0 0 316.169 2.267 50 30 DEEARN CCOc1cc(CN=NC(N)=S)cc(Br)c1O ZINC000006078176 181310402 /nfs/dbraw/zinc/31/04/02/181310402.db2.gz FFLKJGTXAKFCKG-WLRTZDKTSA-N 0 0 318.196 2.132 50 30 DEEARN N#Cc1cc2n(n1)CCCN(Cc1noc(C3CCCC3)n1)C2 ZINC000670435522 540932793 /nfs/dbraw/zinc/93/27/93/540932793.db2.gz INOKXRCIXDKMAW-UHFFFAOYSA-N 0 0 312.377 2.201 50 30 DEEARN N#CCSc1nc2nccnc2c(=O)n1CCc1ccccc1 ZINC000006818559 181394857 /nfs/dbraw/zinc/39/48/57/181394857.db2.gz OVVFNQOIVLQOKW-UHFFFAOYSA-N 0 0 323.381 2.045 50 30 DEEARN N#Cc1cccc(NC(=O)N2CCC[C@H](Cn3cncn3)C2)c1 ZINC000095994999 193483606 /nfs/dbraw/zinc/48/36/06/193483606.db2.gz MVMXUOFQNDOCBG-AWEZNQCLSA-N 0 0 310.361 2.094 50 30 DEEARN COc1cccc(-c2noc([C@@H](C)NC(=O)C(C)(C)C#N)n2)c1 ZINC000096432741 193640488 /nfs/dbraw/zinc/64/04/88/193640488.db2.gz MJFGUOQJJBSXCA-SNVBAGLBSA-N 0 0 314.345 2.472 50 30 DEEARN C=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)NC1=S ZINC000017166937 182077590 /nfs/dbraw/zinc/07/75/90/182077590.db2.gz CVRRBRAONICUDP-FLIBITNWSA-N 0 0 304.371 2.359 50 30 DEEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1nc[nH]n1 ZINC000023141657 182350926 /nfs/dbraw/zinc/35/09/26/182350926.db2.gz YOQOHOQCINLNMZ-UHFFFAOYSA-N 0 0 310.317 2.078 50 30 DEEARN O=C(Nc1nc[nH]n1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000023142865 182351581 /nfs/dbraw/zinc/35/15/81/182351581.db2.gz BUDFDVMHNFNQQP-MRVPVSSYSA-N 0 0 305.725 2.099 50 30 DEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncccc1O ZINC000023019754 182345066 /nfs/dbraw/zinc/34/50/66/182345066.db2.gz YFQYVVUNAAMPMZ-UHFFFAOYSA-N 0 0 313.361 2.086 50 30 DEEARN COC(=O)c1cc(C#N)c(=O)n(Cc2ccc(F)cc2Cl)c1 ZINC000025963322 182426390 /nfs/dbraw/zinc/42/63/90/182426390.db2.gz URPZXQFLXKIFMU-UHFFFAOYSA-N 0 0 320.707 2.347 50 30 DEEARN Cc1cc(=O)oc(C)c1C(=O)OCCOc1ccc(C#N)cc1 ZINC000026012395 182428503 /nfs/dbraw/zinc/42/85/03/182428503.db2.gz MZSQDLRUYBCXLI-UHFFFAOYSA-N 0 0 313.309 2.364 50 30 DEEARN CC1(C)Cc2cccc(OCCNC(=O)CSCC#N)c2O1 ZINC000041838124 183222195 /nfs/dbraw/zinc/22/21/95/183222195.db2.gz CKURPWVJYWNSKG-UHFFFAOYSA-N 0 0 320.414 2.152 50 30 DEEARN O=C(c1c[nH]c(=O)[nH]1)N(CC#Cc1ccccc1)C1CCCC1 ZINC000055195578 183970771 /nfs/dbraw/zinc/97/07/71/183970771.db2.gz RJGJPAGNOJINQE-UHFFFAOYSA-N 0 0 309.369 2.140 50 30 DEEARN N#Cc1ccc(CNC(=O)NC2CCN(CC(F)F)CC2)cc1 ZINC000057991804 184065668 /nfs/dbraw/zinc/06/56/68/184065668.db2.gz CGWBKYYGNFDHQH-UHFFFAOYSA-N 0 0 322.359 2.087 50 30 DEEARN N#CCN(CC#N)C(=O)CSc1nc2ccccc2s1 ZINC000058183856 184085547 /nfs/dbraw/zinc/08/55/47/184085547.db2.gz PCCZKSBJPFXSSN-UHFFFAOYSA-N 0 0 302.384 2.264 50 30 DEEARN CS(=O)(=O)c1cccc(C(=O)OCC#Cc2ccccc2)c1 ZINC000058202406 184087776 /nfs/dbraw/zinc/08/77/76/184087776.db2.gz HUSQZQBZVITDCZ-UHFFFAOYSA-N 0 0 314.362 2.299 50 30 DEEARN Cc1cc(NC(=O)c2cnc3onc(C)c3c2)n(CCC#N)n1 ZINC000058282787 184100033 /nfs/dbraw/zinc/10/00/33/184100033.db2.gz SGYJFDYNGBXHGK-UHFFFAOYSA-N 0 0 310.317 2.202 50 30 DEEARN N#Cc1cccnc1NC[C@H]1CCN(Cc2nnc(C3CC3)o2)C1 ZINC000065474184 184351228 /nfs/dbraw/zinc/35/12/28/184351228.db2.gz NPGMLSRBRMGBRY-GFCCVEGCSA-N 0 0 324.388 2.148 50 30 DEEARN N#Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccco2)c1 ZINC000065607239 184372188 /nfs/dbraw/zinc/37/21/88/184372188.db2.gz DSEBXAATCKANQI-MRXNPFEDSA-N 0 0 323.352 2.072 50 30 DEEARN CN1CCN(C(=O)COc2ccc(C#N)cc2)Cc2ccccc21 ZINC000065518701 184358648 /nfs/dbraw/zinc/35/86/48/184358648.db2.gz FEEXHVQGEKLHOK-UHFFFAOYSA-N 0 0 321.380 2.416 50 30 DEEARN COc1ccc2c(c1)OC[C@H](C(=O)NCc1ccc(C#N)cc1)C2 ZINC000069390685 184512017 /nfs/dbraw/zinc/51/20/17/184512017.db2.gz JZYHFOXMKMPGAU-MRXNPFEDSA-N 0 0 322.364 2.434 50 30 DEEARN O=c1[nH]c2c3cc(F)ccc3[nH]c2c(=O)n1N=Cc1ccccc1 ZINC000005286296 285198505 /nfs/dbraw/zinc/19/85/05/285198505.db2.gz LKJCDOVFTWJGDU-DJKKODMXSA-N 0 0 322.299 2.192 50 30 DEEARN O=C1c2ccccc2C2=Nc3nnnn3[C@@H](c3ccc(F)cc3)C12 ZINC000018196354 296440182 /nfs/dbraw/zinc/44/01/82/296440182.db2.gz XFDAWQJVJWIOMW-HNNXBMFYSA-N 0 0 319.299 2.435 50 30 DEEARN COC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000007053828 257218625 /nfs/dbraw/zinc/21/86/25/257218625.db2.gz PPRMHSLTPXLVMZ-UHFFFAOYSA-N 0 0 316.338 2.146 50 30 DEEARN COCC(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 ZINC000012778827 257263060 /nfs/dbraw/zinc/26/30/60/257263060.db2.gz XMEFNFUPZHXEEN-UHFFFAOYSA-N 0 0 323.348 2.458 50 30 DEEARN CC(=O)Nc1cccc(NCC(=O)NC2(C#N)CCCCC2)c1 ZINC000029396308 257269548 /nfs/dbraw/zinc/26/95/48/257269548.db2.gz AZJBBUUYCRCRCB-UHFFFAOYSA-N 0 0 314.389 2.400 50 30 DEEARN N#Cc1ccc(COC(=O)CN2C(=O)COc3ccccc32)cc1 ZINC000003339935 134453991 /nfs/dbraw/zinc/45/39/91/134453991.db2.gz GFEPMFYLEALNOV-UHFFFAOYSA-N 0 0 322.320 2.027 50 30 DEEARN Cc1cc(N=NCc2ccc(F)cc2)nc(N2CCOCC2)n1 ZINC000004860010 134465551 /nfs/dbraw/zinc/46/55/51/134465551.db2.gz AFNOWBUWWTWNIJ-WOJGMQOQSA-N 0 0 315.352 2.207 50 30 DEEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCc1ccccc1 ZINC000003171607 401722575 /nfs/dbraw/zinc/72/25/75/401722575.db2.gz JVVWLJULSPTTIP-UHFFFAOYSA-N 0 0 318.380 2.318 50 30 DEEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O ZINC000003222375 401722630 /nfs/dbraw/zinc/72/26/30/401722630.db2.gz MEPGRIRTCUOARN-NSHDSACASA-N 0 0 319.320 2.181 50 30 DEEARN N#Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1 ZINC000003274944 401723564 /nfs/dbraw/zinc/72/35/64/401723564.db2.gz LRXGYRVWFPTFTA-UHFFFAOYSA-N 0 0 308.337 2.074 50 30 DEEARN CN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C2=C1CCCC2=O ZINC000004857882 401727554 /nfs/dbraw/zinc/72/75/54/401727554.db2.gz RHMMQMGXWARUKU-SFHVURJKSA-N 0 0 321.336 2.002 50 30 DEEARN Cc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1O ZINC000005009275 401728222 /nfs/dbraw/zinc/72/82/22/401728222.db2.gz WPHODUIPGOZTOR-UHFFFAOYSA-N 0 0 320.352 2.294 50 30 DEEARN CC(C)[C@H]1Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1 ZINC000006662378 401732296 /nfs/dbraw/zinc/73/22/96/401732296.db2.gz JOSWUVBLXGHEBN-MRXNPFEDSA-N 0 0 309.369 2.389 50 30 DEEARN C=CCc1cccc(C=NNc2nnc(SCC#N)[nH]2)c1O ZINC000006856331 401733276 /nfs/dbraw/zinc/73/32/76/401733276.db2.gz QCGSEZHVVDHVOH-CXUHLZMHSA-N 0 0 314.374 2.300 50 30 DEEARN CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1C1CC1 ZINC000007618320 401742303 /nfs/dbraw/zinc/74/23/03/401742303.db2.gz KLPJGDMDQFYDFR-OAHLLOKOSA-N 0 0 321.450 2.322 50 30 DEEARN Cc1csc(=O)n1CCC(=O)OCc1ccccc1C#N ZINC000007737469 401743630 /nfs/dbraw/zinc/74/36/30/401743630.db2.gz IHOYAXSVEZOIOV-UHFFFAOYSA-N 0 0 302.355 2.223 50 30 DEEARN C=CCNC(=O)COC(=O)c1oc2ccc(OC)cc2c1C ZINC000007777347 401744058 /nfs/dbraw/zinc/74/40/58/401744058.db2.gz SCJVTZUTKAKRPS-UHFFFAOYSA-N 0 0 303.314 2.209 50 30 DEEARN Cc1cc(C)n(/N=C/c2cccc(Cl)c2)c(=O)c1C(N)=O ZINC000000049219 401687609 /nfs/dbraw/zinc/68/76/09/401687609.db2.gz OVDPYMCVVSUHQH-QGMBQPNBSA-N 0 0 303.749 2.100 50 30 DEEARN N#C[C@@]1(CN2c3ccccc3C3(OCCO3)C2=O)CC=CCC1 ZINC000000086073 401687935 /nfs/dbraw/zinc/68/79/35/401687935.db2.gz JGKASGIGKCNZFM-QGZVFWFLSA-N 0 0 310.353 2.483 50 30 DEEARN N#Cc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 ZINC000000106079 401688110 /nfs/dbraw/zinc/68/81/10/401688110.db2.gz YNWNVSIITORISP-DHDCSXOGSA-N 0 0 303.346 2.329 50 30 DEEARN CCN1CCN(c2oc(COc3ccccc3)nc2C#N)CC1 ZINC000000108334 401688167 /nfs/dbraw/zinc/68/81/67/401688167.db2.gz IANXFPTVJJZCIJ-UHFFFAOYSA-N 0 0 312.373 2.267 50 30 DEEARN N#CCc1cccc(C(=O)NCC[S@@](=O)c2ccccc2)c1 ZINC000071896466 401694205 /nfs/dbraw/zinc/69/42/05/401694205.db2.gz MQPGHUOQZZYNIO-QFIPXVFZSA-N 0 0 312.394 2.290 50 30 DEEARN O=c1cn[nH]c(=S)n1N=Cc1ccc(Cl)c(Cl)c1 ZINC000000936718 401703253 /nfs/dbraw/zinc/70/32/53/401703253.db2.gz RHOXEGSDFOVUOK-LNKIKWGQSA-N 0 0 301.158 2.490 50 30 DEEARN CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(C#N)cc1 ZINC000002617325 401715369 /nfs/dbraw/zinc/71/53/69/401715369.db2.gz VJIWJMOWJBSWGY-UHFFFAOYSA-N 0 0 308.337 2.374 50 30 DEEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COC(C)=O ZINC000002792568 401718670 /nfs/dbraw/zinc/71/86/70/401718670.db2.gz VPQSEXMDIQJAJZ-VIZOYTHASA-N 0 0 320.374 2.203 50 30 DEEARN C#CCNC(=O)C1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000014188265 401809036 /nfs/dbraw/zinc/80/90/36/401809036.db2.gz RIQZYIQVMCNKNQ-UHFFFAOYSA-N 0 0 320.392 2.441 50 30 DEEARN CCc1nccn1[C@H]1CCCN(C(=O)c2ccc(C#N)c(C)n2)C1 ZINC000075131023 401751069 /nfs/dbraw/zinc/75/10/69/401751069.db2.gz XDNYJCOHTIBJEP-HNNXBMFYSA-N 0 0 323.400 2.498 50 30 DEEARN C#CCN1CCCC[C@@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 ZINC000075137917 401751413 /nfs/dbraw/zinc/75/14/13/401751413.db2.gz NTWSFAWVUQTUQA-CZUORRHYSA-N 0 0 310.401 2.228 50 30 DEEARN Cn1nc(CC(=O)Nc2ccccc2O)c2ccccc2c1=O ZINC000009366141 401761436 /nfs/dbraw/zinc/76/14/36/401761436.db2.gz CUXMXOSLUZJWSE-UHFFFAOYSA-N 0 0 309.325 2.470 50 30 DEEARN Cc1noc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1C ZINC000076059435 401779705 /nfs/dbraw/zinc/77/97/05/401779705.db2.gz ZLKIPYCGYAVWFG-UHFFFAOYSA-N 0 0 314.345 2.040 50 30 DEEARN O=C1CCCC2=Nc3ncnn3[C@@H](c3ccc4c(c3)OCO4)C12 ZINC000012348326 401784126 /nfs/dbraw/zinc/78/41/26/401784126.db2.gz ACFUFHUQJOBRDG-HNNXBMFYSA-N 0 0 310.313 2.029 50 30 DEEARN C#CCN(Cc1ccc(C(=O)NC)cc1)Cc1cccc(C)n1 ZINC000076144236 401784460 /nfs/dbraw/zinc/78/44/60/401784460.db2.gz GPKDNKKIQARCEZ-UHFFFAOYSA-N 0 0 307.397 2.385 50 30 DEEARN N#Cc1ccc(C(=O)Nc2ccccc2CN2CCOCC2)cn1 ZINC000115037478 401817999 /nfs/dbraw/zinc/81/79/99/401817999.db2.gz WGMJZEAMVIFWFC-UHFFFAOYSA-N 0 0 322.368 2.038 50 30 DEEARN CN(Cc1cccc(C#N)c1)C(=O)c1cnn(C)c1-n1cccc1 ZINC000025105009 401830764 /nfs/dbraw/zinc/83/07/64/401830764.db2.gz PBKROVGLEBKUIC-UHFFFAOYSA-N 0 0 319.368 2.355 50 30 DEEARN N#Cc1ccc(COC(=O)C2CCN(C(=O)C3CC3)CC2)cc1 ZINC000025166204 401831614 /nfs/dbraw/zinc/83/16/14/401831614.db2.gz GEFKZWMCBQFDSU-UHFFFAOYSA-N 0 0 312.369 2.250 50 30 DEEARN C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N1C[C@@H](C)O[C@@H](C)C1 ZINC000026461332 401840958 /nfs/dbraw/zinc/84/09/58/401840958.db2.gz VDRQOSVOLXLPPT-QLFBSQMISA-N 0 0 307.438 2.169 50 30 DEEARN C=CCNc1ncnc2sc(C(=O)NC(C)(C)CO)c(C)c21 ZINC000014960480 401814422 /nfs/dbraw/zinc/81/44/22/401814422.db2.gz AUWIATVPIJOANB-UHFFFAOYSA-N 0 0 320.418 2.098 50 30 DEEARN N#CCOc1ccc(NC(=O)c2cccc(NC(N)=O)c2)cc1 ZINC000014940824 401814512 /nfs/dbraw/zinc/81/45/12/401814512.db2.gz 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/nfs/dbraw/zinc/94/98/99/401949899.db2.gz JKKJMJBINMLQCO-UHFFFAOYSA-N 0 0 321.336 2.460 50 30 DEEARN C=CCNC(=O)Nc1cccc(C(=O)N2CCSCC2)c1 ZINC000050083646 402025240 /nfs/dbraw/zinc/02/52/40/402025240.db2.gz CJJDXTVOBMUWIH-UHFFFAOYSA-N 0 0 305.403 2.183 50 30 DEEARN N#CCNC(=O)[C@@H](c1ccc(Br)cc1)N1CCCC1 ZINC000095965117 402037733 /nfs/dbraw/zinc/03/77/33/402037733.db2.gz MHKLVWJVRVDCGD-CYBMUJFWSA-N 0 0 322.206 2.226 50 30 DEEARN C=C(C)CN(CC)C(=O)N[C@H]1CCCN(c2cccnc2)C1=O ZINC000096011037 402047017 /nfs/dbraw/zinc/04/70/17/402047017.db2.gz PQGYRUMOIDGJDX-HNNXBMFYSA-N 0 0 316.405 2.185 50 30 DEEARN C=C(C)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 ZINC000053065935 402050112 /nfs/dbraw/zinc/05/01/12/402050112.db2.gz TWMYMTDSJQJTLF-AWEZNQCLSA-N 0 0 313.401 2.480 50 30 DEEARN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NC(C)C)cc1 ZINC000048548296 402001896 /nfs/dbraw/zinc/00/18/96/402001896.db2.gz NXQOENZCBHKTPW-UHFFFAOYSA-N 0 0 311.407 2.023 50 30 DEEARN O=C(/C=C\c1csnn1)c1c(F)cccc1N1CCOCC1 ZINC000096297573 402076800 /nfs/dbraw/zinc/07/68/00/402076800.db2.gz XBTKEXFLIPSXQL-PLNGDYQASA-N 0 0 319.361 2.410 50 30 DEEARN C=CCN(Cc1ccccc1OCC)C(=O)[C@@H]1COCCO1 ZINC000055341389 402080444 /nfs/dbraw/zinc/08/04/44/402080444.db2.gz GFNLBBZDCZKIHE-INIZCTEOSA-N 0 0 305.374 2.015 50 30 DEEARN C#CC[C@@H](OC(=O)c1cccc(C(=O)NC)c1)c1ccccn1 ZINC000096441941 402087933 /nfs/dbraw/zinc/08/79/33/402087933.db2.gz KOXMNLLWBXYUGI-MRXNPFEDSA-N 0 0 308.337 2.363 50 30 DEEARN CN1CCN(C(=O)c2ccnc(-c3ccc(C#N)cc3)c2)CC1 ZINC000097294928 402121208 /nfs/dbraw/zinc/12/12/08/402121208.db2.gz HEIISNPAGKVCIM-UHFFFAOYSA-N 0 0 306.369 2.008 50 30 DEEARN COC[C@@H](C)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096500084 402097437 /nfs/dbraw/zinc/09/74/37/402097437.db2.gz CLGMLOOPPVPTKX-JTQLQIEISA-N 0 0 316.810 2.115 50 30 DEEARN N#Cc1ccc(OC[C@H](O)CN2CCOc3ccccc32)cc1 ZINC000058061726 402099147 /nfs/dbraw/zinc/09/91/47/402099147.db2.gz LQFDEJRSZHXUAV-OAHLLOKOSA-N 0 0 310.353 2.197 50 30 DEEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)N1CC[C@@H](O)C1 ZINC000097085212 402105339 /nfs/dbraw/zinc/10/53/39/402105339.db2.gz XJKKCVIUFHIJBS-QGZVFWFLSA-N 0 0 307.353 2.080 50 30 DEEARN CCC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C#N)cc1C ZINC000097097287 402107209 /nfs/dbraw/zinc/10/72/09/402107209.db2.gz PLVPKMTXNTWYRT-CQSZACIVSA-N 0 0 320.414 2.389 50 30 DEEARN Cc1nnc(N[C@@H]2CCc3nnc(C(C)C)n3C2)c(C#N)c1C ZINC000097199304 402115288 /nfs/dbraw/zinc/11/52/88/402115288.db2.gz GESQQODSRMQLDX-GFCCVEGCSA-N 0 0 311.393 2.107 50 30 DEEARN C=C(C)CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 ZINC000054284421 402065080 /nfs/dbraw/zinc/06/50/80/402065080.db2.gz INAWATPIVDULLK-UHFFFAOYSA-N 0 0 312.369 2.127 50 30 DEEARN CCCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100565361 402141693 /nfs/dbraw/zinc/14/16/93/402141693.db2.gz HPSIGLZQAMAXHS-ZDUSSCGKSA-N 0 0 304.346 2.117 50 30 DEEARN CCn1cc(CNC(=O)Cn2c(C)c(C#N)c3ccccc32)cn1 ZINC000067840141 402174089 /nfs/dbraw/zinc/17/40/89/402174089.db2.gz QVBLMFVXLIOFEZ-UHFFFAOYSA-N 0 0 321.384 2.354 50 30 DEEARN N#Cc1c(CN2CCCC[C@@H]2Cn2cncn2)cn2ccccc12 ZINC000069702754 402240073 /nfs/dbraw/zinc/24/00/73/402240073.db2.gz MKAKFXKDGOCABL-MRXNPFEDSA-N 0 0 320.400 2.457 50 30 DEEARN COc1nccc(N[C@H](c2ccccn2)[C@H]2C[C@H](O)C2)c1C#N ZINC000222521100 402307348 /nfs/dbraw/zinc/30/73/48/402307348.db2.gz CZZNLPSFIRWQQR-OZVIIMIRSA-N 0 0 310.357 2.281 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@H]2CCC[C@H]21 ZINC000230260805 402349583 /nfs/dbraw/zinc/34/95/83/402349583.db2.gz SHQODDRPWPRZKF-MAZHCROVSA-N 0 0 300.358 2.105 50 30 DEEARN C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000247988077 402580098 /nfs/dbraw/zinc/58/00/98/402580098.db2.gz LBUVCEBVVGIFGX-JFGNBEQYSA-N 0 0 319.434 2.106 50 30 DEEARN C=CC[C@@H]1SC(=NN=Cc2ccc(N(C)C)cc2)NC1=O ZINC000252641138 402659490 /nfs/dbraw/zinc/65/94/90/402659490.db2.gz ZAILFKFWNRWEBU-ZDUSSCGKSA-N 0 0 302.403 2.250 50 30 DEEARN N#Cc1cccc(CCNC(=O)NCC(=O)Nc2ccccc2)c1 ZINC000252501528 402656683 /nfs/dbraw/zinc/65/66/83/402656683.db2.gz 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424853232 /nfs/dbraw/zinc/85/32/32/424853232.db2.gz PVFFQKOKFQZEAG-SNVBAGLBSA-N 0 0 315.381 2.120 50 30 DEEARN N#C[C@H]1[C@@H](C#N)[C@H](c2ccc(Br)cc2)N2CCCN12 ZINC000019169359 294853826 /nfs/dbraw/zinc/85/38/26/294853826.db2.gz MHPZYQNZVBZTQQ-RDBSUJKOSA-N 0 0 317.190 2.458 50 30 DEEARN N#Cc1cccnc1N1CCc2c(cccc2N2CCOC2=O)C1 ZINC000096429798 294974148 /nfs/dbraw/zinc/97/41/48/294974148.db2.gz ZOBVLJKINLRJDX-UHFFFAOYSA-N 0 0 320.352 2.473 50 30 DEEARN Cc1n[nH]c(C)c1[C@H]1COCCN1C(=O)c1sccc1C#N ZINC000095980293 302528830 /nfs/dbraw/zinc/52/88/30/302528830.db2.gz YUDNWHCYRHUYNB-GFCCVEGCSA-N 0 0 316.386 2.173 50 30 DEEARN NC(=NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000027232218 303219452 /nfs/dbraw/zinc/21/94/52/303219452.db2.gz WIPOZBUSLLPTSR-UHFFFAOYSA-N 0 0 301.582 2.103 50 30 DEEARN C[C@@H]1C[C@@H]1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 ZINC000106819366 533702944 /nfs/dbraw/zinc/70/29/44/533702944.db2.gz ZRUPTESCJIVFII-UHOFOFEASA-N 0 0 301.365 2.191 50 30 DEEARN Cc1c[nH]c([C@H](C)NC(=O)c2cccc(C#CC(C)(C)O)c2)n1 ZINC000534666187 334318950 /nfs/dbraw/zinc/31/89/50/334318950.db2.gz WTSLXPRUKWQYKW-ZDUSSCGKSA-N 0 0 311.385 2.332 50 30 DEEARN C#CCOc1c(I)cc(C#N)cc1OC ZINC000006700708 518316994 /nfs/dbraw/zinc/31/69/94/518316994.db2.gz MTBOSXIZRNFJRB-UHFFFAOYSA-N 0 0 313.094 2.183 50 30 DEEARN C#Cc1cccc(NC(=O)CNC(=O)NCc2ccc(C)cc2)c1 ZINC000032905489 518363172 /nfs/dbraw/zinc/36/31/72/518363172.db2.gz NTVXECXQXCJWLY-UHFFFAOYSA-N 0 0 321.380 2.414 50 30 DEEARN C=C(C)COc1ccccc1-c1cn(Cc2cc(=O)[nH]cn2)nn1 ZINC000091474736 518620962 /nfs/dbraw/zinc/62/09/62/518620962.db2.gz CDEKOUPSMKYBRI-UHFFFAOYSA-N 0 0 323.356 2.032 50 30 DEEARN C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@H](CCC)C2=O)c1C ZINC000014736889 519169690 /nfs/dbraw/zinc/16/96/90/519169690.db2.gz PUAUQJFYPFWQDR-CQSZACIVSA-N 0 0 317.389 2.194 50 30 DEEARN CC(=O)Nc1ccc(C)c(NCC(=O)N[C@](C)(C#N)C2CC2)c1 ZINC000055841548 519712869 /nfs/dbraw/zinc/71/28/69/519712869.db2.gz RMGYYLKFAOISSH-QGZVFWFLSA-N 0 0 314.389 2.174 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1c[nH]c2ccccc21 ZINC000007735909 519829078 /nfs/dbraw/zinc/82/90/78/519829078.db2.gz QUVNIRGERHMILC-KRWDZBQOSA-N 0 0 313.357 2.379 50 30 DEEARN CCCCOc1ccc(C(C)=NNC2=NCCN2)cc1[N+](=O)[O-] ZINC000004949079 520852280 /nfs/dbraw/zinc/85/22/80/520852280.db2.gz GDOHTDAIGMHVTQ-WOJGMQOQSA-N 0 0 319.365 2.047 50 30 DEEARN CCOC(=O)NCCC(=O)N[C@H](C#N)c1cccc(Cl)c1 ZINC000068358776 520981104 /nfs/dbraw/zinc/98/11/04/520981104.db2.gz PVFJMNQWKAXDGF-GFCCVEGCSA-N 0 0 309.753 2.157 50 30 DEEARN COc1cc(CN=Nc2ocnc2C#N)cc(OC)c1OC ZINC000026770270 521995318 /nfs/dbraw/zinc/99/53/18/521995318.db2.gz BPZFRHVIUQRTTD-REZTVBANSA-N 0 0 302.290 2.018 50 30 DEEARN COC(=O)c1cccc(C(=O)N(CCC#N)Cc2ccccn2)c1 ZINC000069559984 522193294 /nfs/dbraw/zinc/19/32/94/522193294.db2.gz ARJWHZUDKWCIAD-UHFFFAOYSA-N 0 0 323.352 2.424 50 30 DEEARN CCc1nc(CC(=O)Nc2cc(C)nn2CCC#N)cs1 ZINC000058289224 522260396 /nfs/dbraw/zinc/26/03/96/522260396.db2.gz GXAWQOMPKOXQCE-UHFFFAOYSA-N 0 0 303.391 2.305 50 30 DEEARN COc1ccccc1C[C@H](C)CC(=O)N[C@H](C#N)[C@@H]1CCOC1 ZINC000078656149 524509318 /nfs/dbraw/zinc/50/93/18/524509318.db2.gz WTDBSYWHBGPWSW-NUEKZKHPSA-N 0 0 316.401 2.309 50 30 DEEARN N#CC1(C(=O)NCc2ccc(N3CCOCC3)cc2)CCCC1 ZINC000056199108 526431759 /nfs/dbraw/zinc/43/17/59/526431759.db2.gz OKRPJCFNGPCWPI-UHFFFAOYSA-N 0 0 313.401 2.223 50 30 DEEARN N#CCCn1ncc2c1ncnc2N1CCc2ccccc2C1 ZINC000065549687 526467274 /nfs/dbraw/zinc/46/72/74/526467274.db2.gz YZZIPUFOLZNFCT-UHFFFAOYSA-N 0 0 304.357 2.303 50 30 DEEARN C=C(C)CS(=O)(=O)N1CCC(CCCn2ccnc2)CC1 ZINC000331241449 526673900 /nfs/dbraw/zinc/67/39/00/526673900.db2.gz XNUPXEVMWSLZDT-UHFFFAOYSA-N 0 0 311.451 2.281 50 30 DEEARN C#CCO[C@@H](C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C ZINC000294491540 527074220 /nfs/dbraw/zinc/07/42/20/527074220.db2.gz RKTFGQSGHCFINS-SUMWQHHRSA-N 0 0 317.385 2.309 50 30 DEEARN C#CCSc1nnc(NC(=O)CSc2ccccn2)s1 ZINC000334160987 527152292 /nfs/dbraw/zinc/15/22/92/527152292.db2.gz 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N#Cc1ccc(S(=O)(=O)N2CCSC2)cc1C(F)(F)F ZINC000083537730 185222316 /nfs/dbraw/zinc/22/23/16/185222316.db2.gz VXPMEUVJEBIQKD-UHFFFAOYSA-N 0 0 322.333 2.272 50 30 DEEARN COC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1sccc1C#N ZINC000088270818 185244332 /nfs/dbraw/zinc/24/43/32/185244332.db2.gz TZXGDVXKZUAEPU-NWDGAFQWSA-N 0 0 306.387 2.471 50 30 DEEARN C=C(Br)CN(C)[C@@H](C(N)=O)c1cccc(F)c1 ZINC000095431838 185363643 /nfs/dbraw/zinc/36/36/43/185363643.db2.gz VYHJMPZEEUKBRL-LLVKDONJSA-N 0 0 301.159 2.193 50 30 DEEARN Cc1cccc(OCC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1 ZINC000104055861 539437464 /nfs/dbraw/zinc/43/74/64/539437464.db2.gz DDYSOIWLAPYORE-CQSZACIVSA-N 0 0 309.325 2.116 50 30 DEEARN Cc1nnc(NCCN(C)C(=O)OC(C)(C)C)c(C#N)c1C ZINC000069845270 190827991 /nfs/dbraw/zinc/82/79/91/190827991.db2.gz LJUHGMCCTKRVEW-UHFFFAOYSA-N 0 0 305.382 2.244 50 30 DEEARN CC(C)(O)C#Cc1ccc(CN2CCCn3cncc3C2)s1 ZINC000072161513 191062534 /nfs/dbraw/zinc/06/25/34/191062534.db2.gz PPMCUMBPFOJNOS-UHFFFAOYSA-N 0 0 315.442 2.473 50 30 DEEARN CC(C)(O)C#Cc1ccc(CN2CCn3cncc3C2)s1 ZINC000072165429 191065257 /nfs/dbraw/zinc/06/52/57/191065257.db2.gz LJZAGRQEQAUJBG-UHFFFAOYSA-N 0 0 301.415 2.083 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1 ZINC000000381113 180771656 /nfs/dbraw/zinc/77/16/56/180771656.db2.gz JYLLIPVKTXKOIT-DZGCQCFKSA-N 0 0 301.342 2.150 50 30 DEEARN CCOc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O ZINC000000621185 180831566 /nfs/dbraw/zinc/83/15/66/180831566.db2.gz MHXBGPCZHWXJSH-UHFFFAOYSA-N 0 0 311.293 2.453 50 30 DEEARN O=C(COc1ccccc1)N(O)[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000003832513 353992078 /nfs/dbraw/zinc/99/20/78/353992078.db2.gz NWUCDDFSTFQCFT-OAHLLOKOSA-N 0 0 316.313 2.301 50 30 DEEARN CC[C@H]1SC(NN=Cc2ccc(OC)c(OC)c2)=NC1=O ZINC000008197080 354011121 /nfs/dbraw/zinc/01/11/21/354011121.db2.gz PVXKCZJALZEMFZ-GFCCVEGCSA-N 0 0 307.375 2.035 50 30 DEEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1cccnc1 ZINC000003905498 181055838 /nfs/dbraw/zinc/05/58/38/181055838.db2.gz PJUHZKUCLOGXGQ-UHFFFAOYSA-N 0 0 322.393 2.404 50 30 DEEARN COC(=O)C1=C(C)NC(=O)[C@@H]1/C=N/OCc1ccc(Cl)cc1 ZINC000004084223 181071091 /nfs/dbraw/zinc/07/10/91/181071091.db2.gz RAXLXPGBNWVKJN-KOSUEXCASA-N 0 0 322.748 2.035 50 30 DEEARN O=S1(=O)N=C(N/N=C/c2ccc(Cl)cc2)c2ccccc21 ZINC000004181190 181082318 /nfs/dbraw/zinc/08/23/18/181082318.db2.gz RBJUODFIBTUASL-CXUHLZMHSA-N 0 0 319.773 2.413 50 30 DEEARN O=S(=O)([O-])CCC[N+]1(CC#Cc2ccccc2)CCCCC1 ZINC000004524659 181120074 /nfs/dbraw/zinc/12/00/74/181120074.db2.gz QRFKUHBGFDJVKE-UHFFFAOYSA-O 0 0 322.450 2.317 50 30 DEEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2 ZINC000004498917 181116013 /nfs/dbraw/zinc/11/60/13/181116013.db2.gz NAOJAMCZYWWRQG-LFIBNONCSA-N 0 0 318.354 2.118 50 30 DEEARN N#CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1 ZINC000004653408 181132205 /nfs/dbraw/zinc/13/22/05/181132205.db2.gz OFRHBJCIGYLBLU-UHFFFAOYSA-N 0 0 318.340 2.045 50 30 DEEARN Cc1nc(C)n([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 ZINC000072235160 354899011 /nfs/dbraw/zinc/89/90/11/354899011.db2.gz 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CCN(C[C@@H](C)C#N)C(=O)C(=O)Nc1ccc(F)cc1Cl ZINC000189152269 200356995 /nfs/dbraw/zinc/35/69/95/200356995.db2.gz CLKJQFRMBFYYMC-VIFPVBQESA-N 0 0 311.744 2.426 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000006043559 181308029 /nfs/dbraw/zinc/30/80/29/181308029.db2.gz BIMCOSSXWSWJTO-LBPRGKRZSA-N 0 0 324.336 2.371 50 30 DEEARN CCc1c(C)sc(NC(=O)c2n[nH]cc2[N+](=O)[O-])c1C#N ZINC000006412686 181339299 /nfs/dbraw/zinc/33/92/99/181339299.db2.gz BSMFMMYAHMHMDX-UHFFFAOYSA-N 0 0 305.319 2.374 50 30 DEEARN COc1ccc([C@@H]2C(C(C)=O)=C(C)NC(=S)N2C(C)=O)cc1 ZINC000006604119 181360316 /nfs/dbraw/zinc/36/03/16/181360316.db2.gz JRKZOIGSTKYLDV-OAHLLOKOSA-N 0 0 318.398 2.336 50 30 DEEARN COCc1cc(C)nc(NN=C2c3ccccc3NC2=O)c1C#N ZINC000006626209 181362501 /nfs/dbraw/zinc/36/25/01/181362501.db2.gz TWSRSZAFNRGKIX-UHFFFAOYSA-N 0 0 321.340 2.176 50 30 DEEARN C=CC[C@]1(CO)CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 ZINC000091587436 193076696 /nfs/dbraw/zinc/07/66/96/193076696.db2.gz RDGRSJCAWQRHRG-SFHVURJKSA-N 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C[C@@H]1CCCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000014064228 134517889 /nfs/dbraw/zinc/51/78/89/134517889.db2.gz JXMGBCWYKKMXFA-CQSZACIVSA-N 0 0 312.417 2.428 50 30 DEEARN O=C(O/N=C/c1ccc(O)cc1O)c1cccc([N+](=O)[O-])c1 ZINC000003151989 401721885 /nfs/dbraw/zinc/72/18/85/401721885.db2.gz LOVGNHSKHALZDJ-OVCLIPMQSA-N 0 0 302.242 2.197 50 30 DEEARN C=CCNC(=O)CSc1nnnn1-c1ccc(C(C)C)cc1 ZINC000005016325 401728360 /nfs/dbraw/zinc/72/83/60/401728360.db2.gz LVRSMJRXKKXGEG-UHFFFAOYSA-N 0 0 317.418 2.180 50 30 DEEARN C[C@H]1SC(NN=Cc2ccc(Br)cc2)=NC1=O ZINC000006260614 401731703 /nfs/dbraw/zinc/73/17/03/401731703.db2.gz LPUPNRHGLZLIRM-NRLRWNIESA-N 0 0 312.192 2.391 50 30 DEEARN N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000007052008 401735995 /nfs/dbraw/zinc/73/59/95/401735995.db2.gz UTDYIYOYQKFIHU-UHFFFAOYSA-N 0 0 302.311 2.088 50 30 DEEARN CN(CCOc1ccccc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000007215143 401737975 /nfs/dbraw/zinc/73/79/75/401737975.db2.gz BVBHBNMMFYUDEH-UHFFFAOYSA-N 0 0 316.382 2.258 50 30 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301.323 2.143 50 30 DEEARN CN(C)c1ccc(C=[NH+][N-]c2nnnn2-c2ccccc2)cc1 ZINC000012420692 401785694 /nfs/dbraw/zinc/78/56/94/401785694.db2.gz ZTYGFDURYCGQRN-SFQUDFHCSA-N 0 0 307.361 2.174 50 30 DEEARN C=CCNC(=O)c1nnn(-c2ccc(OC)cc2)c1CCC ZINC000016623142 401820095 /nfs/dbraw/zinc/82/00/95/401820095.db2.gz FXSNFRGKEXLPKP-UHFFFAOYSA-N 0 0 300.362 2.144 50 30 DEEARN Cc1ccccc1C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000023675162 401828714 /nfs/dbraw/zinc/82/87/14/401828714.db2.gz QZNHUPAKHSFYBS-UHFFFAOYSA-N 0 0 306.369 2.224 50 30 DEEARN Cc1csc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)n1 ZINC000029585736 401857551 /nfs/dbraw/zinc/85/75/51/401857551.db2.gz BUQSZQBPJVTJMW-UHFFFAOYSA-N 0 0 314.418 2.057 50 30 DEEARN N#CCCNC(=O)CN1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000029827804 401859002 /nfs/dbraw/zinc/85/90/02/401859002.db2.gz AMXLUZVXABQTHG-CYBMUJFWSA-N 0 0 312.373 2.037 50 30 DEEARN C=CCOc1ccc([C@H]2NC(=S)N=C(C)C2C(=O)OC)cc1 ZINC000014877630 401813849 /nfs/dbraw/zinc/81/38/49/401813849.db2.gz DFWTYFUBPXQZEZ-CQSZACIVSA-N 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VITRCGKPSMJSDZ-SNVBAGLBSA-N 0 0 311.794 2.061 50 30 DEEARN C#CCOc1ccc(C(=O)NC[C@@H](O)c2cccc(F)c2)cc1 ZINC000095962343 402037086 /nfs/dbraw/zinc/03/70/86/402037086.db2.gz KPVCBZYXZXSZLR-QGZVFWFLSA-N 0 0 313.328 2.301 50 30 DEEARN Cc1ccc([N+](=O)[O-])cc1C(=O)NC1(C#N)CCSCC1 ZINC000095975156 402039695 /nfs/dbraw/zinc/03/96/95/402039695.db2.gz BRAXSYUKBGXGSG-UHFFFAOYSA-N 0 0 305.359 2.422 50 30 DEEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H]1C[C@H]1C ZINC000052132205 402039918 /nfs/dbraw/zinc/03/99/18/402039918.db2.gz YVDDMKXQVZABFJ-GRYCIOLGSA-N 0 0 310.357 2.478 50 30 DEEARN N#Cc1c(F)cccc1NCCNc1cc(Cl)nc(N)n1 ZINC000052312707 402041480 /nfs/dbraw/zinc/04/14/80/402041480.db2.gz CQCZHDARXVARCN-UHFFFAOYSA-N 0 0 306.732 2.247 50 30 DEEARN C#CCOc1ccc(NC(=O)N2CCn3cc(C)nc3C2)cc1 ZINC000096007961 402046638 /nfs/dbraw/zinc/04/66/38/402046638.db2.gz GBSLEJYQNQNWNP-UHFFFAOYSA-N 0 0 310.357 2.251 50 30 DEEARN C[C@H](CC#N)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 ZINC000053610767 402058220 /nfs/dbraw/zinc/05/82/20/402058220.db2.gz FBYJKHLSZAWXRW-CQSZACIVSA-N 0 0 310.401 2.157 50 30 DEEARN Cc1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)s1 ZINC000054838671 402072310 /nfs/dbraw/zinc/07/23/10/402072310.db2.gz USJOTZDJSXWREK-UHFFFAOYSA-N 0 0 312.398 2.286 50 30 DEEARN CN(CC(=O)OC(C)(C)C)C(=O)/C=C\c1cccc(C#N)c1 ZINC000096402151 402077606 /nfs/dbraw/zinc/07/76/06/402077606.db2.gz BUQNDUVUKNNJKL-HJWRWDBZSA-N 0 0 300.358 2.372 50 30 DEEARN C=CCNC(=O)N(CC=C)[C@H](C)c1cccc(-n2cnnn2)c1 ZINC000096404934 402078519 /nfs/dbraw/zinc/07/85/19/402078519.db2.gz YJGSEAWARBHLDC-CYBMUJFWSA-N 0 0 312.377 2.107 50 30 DEEARN C=CCn1c(N)nnc1SCc1ncc(C)c(OC)c1C ZINC000096411903 402080165 /nfs/dbraw/zinc/08/01/65/402080165.db2.gz NGQXHWYPSUYJRV-UHFFFAOYSA-N 0 0 305.407 2.359 50 30 DEEARN C[C@@H](C#N)CNS(=O)(=O)c1ccc(Br)c(F)c1 ZINC000096451074 402090188 /nfs/dbraw/zinc/09/01/88/402090188.db2.gz HWHCSORAQBEPIN-ZETCQYMHSA-N 0 0 321.171 2.026 50 30 DEEARN N#Cc1cccnc1Nc1ccc(N2CCC(C(N)=O)CC2)cc1 ZINC000096452863 402090693 /nfs/dbraw/zinc/09/06/93/402090693.db2.gz KCVKGYQQPUUALV-UHFFFAOYSA-N 0 0 321.384 2.399 50 30 DEEARN N#Cc1cnc(N[C@H](CO)Cc2ccc(O)cc2)c(Cl)c1 ZINC000097109398 402108053 /nfs/dbraw/zinc/10/80/53/402108053.db2.gz KWAYSDLYAGBYTI-LBPRGKRZSA-N 0 0 303.749 2.328 50 30 DEEARN Cc1ccn(Cc2nc(CCc3ccccc3)no2)c(=O)c1C#N ZINC000097141194 402111076 /nfs/dbraw/zinc/11/10/76/402111076.db2.gz GQZMZXCJTOKBIM-UHFFFAOYSA-N 0 0 320.352 2.245 50 30 DEEARN COC(=O)[C@@]12CCC[C@H]1CN(c1ccc([N+](=O)[O-])c(C#N)c1)C2 ZINC000097145497 402111382 /nfs/dbraw/zinc/11/13/82/402111382.db2.gz WSCIHHSEPBEEHO-BLLLJJGKSA-N 0 0 315.329 2.246 50 30 DEEARN N#Cc1ccc(N2CCC[C@H](C(=O)NCC3CC3)C2)c(F)c1 ZINC000065564940 402126317 /nfs/dbraw/zinc/12/63/17/402126317.db2.gz MOGYRNNDSYMSHJ-AWEZNQCLSA-N 0 0 301.365 2.440 50 30 DEEARN CCCCCCNC=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100479878 402141312 /nfs/dbraw/zinc/14/13/12/402141312.db2.gz BSNODGMEJXQZST-GCZGRYASSA-N 0 0 309.406 2.398 50 30 DEEARN C=CCN(Cc1cc(F)ccc1OC)[C@H]1CCS(=O)(=O)C1 ZINC000066560071 402136110 /nfs/dbraw/zinc/13/61/10/402136110.db2.gz AKEDMVDORCBADH-AWEZNQCLSA-N 0 0 313.394 2.009 50 30 DEEARN CC1=NN(C(N)=S)C(=O)C1=NNc1ccc2ccccc2c1 ZINC000100005921 402139345 /nfs/dbraw/zinc/13/93/45/402139345.db2.gz PNYSMEDONQBCLY-QGOAFFKASA-N 0 0 311.370 2.069 50 30 DEEARN COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccccc2)cc1 ZINC000104090316 402197926 /nfs/dbraw/zinc/19/79/26/402197926.db2.gz IIFQICUDILEPKF-DPEHCCBOSA-N 0 0 309.321 2.405 50 30 DEEARN Cc1cc(C)n(C[C@@H]2CN(Cc3cccc(C#N)c3)CCO2)n1 ZINC000069349788 402219509 /nfs/dbraw/zinc/21/95/09/402219509.db2.gz MBSQWJKIZHGJEE-SFHVURJKSA-N 0 0 310.401 2.273 50 30 DEEARN N#C[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)[C@H]1CCOC1 ZINC000107137153 402226200 /nfs/dbraw/zinc/22/62/00/402226200.db2.gz ICOROMMBODIWPB-MYPMTAMASA-N 0 0 304.777 2.488 50 30 DEEARN Cc1nc(-c2nc[nH]n2)sc1C(=O)OCC#Cc1ccccc1 ZINC000069615586 402234417 /nfs/dbraw/zinc/23/44/17/402234417.db2.gz RUYJKDHRMBWDMC-UHFFFAOYSA-N 0 0 324.365 2.445 50 30 DEEARN N#Cc1cccc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 ZINC000069845173 402247032 /nfs/dbraw/zinc/24/70/32/402247032.db2.gz NZJFQWOOHMSUNB-QGZVFWFLSA-N 0 0 319.364 2.089 50 30 DEEARN Cc1nc(CN2CCCN(c3cccc(F)c3C#N)CC2)no1 ZINC000069922058 402251143 /nfs/dbraw/zinc/25/11/43/402251143.db2.gz PQCOVAAWJWLVLN-UHFFFAOYSA-N 0 0 315.352 2.101 50 30 DEEARN C[C@H](C#N)CN(C)Cc1nc(COc2ccc(F)cc2)no1 ZINC000071824939 402283514 /nfs/dbraw/zinc/28/35/14/402283514.db2.gz JZXLWQWITSVYCQ-LLVKDONJSA-N 0 0 304.325 2.379 50 30 DEEARN Cc1cc(C#N)nc(N[C@@H](CN2CCCC2=O)c2ccccc2)n1 ZINC000242302377 402444791 /nfs/dbraw/zinc/44/47/91/402444791.db2.gz YSCJJHLMFYGEHH-INIZCTEOSA-N 0 0 321.384 2.432 50 30 DEEARN CC(=O)Nc1ccc(N=Cc2ccccc2OCC(N)=O)cc1 ZINC000252459981 402653485 /nfs/dbraw/zinc/65/34/85/402653485.db2.gz ARFFXODPZAHCDD-UHFFFAOYSA-N 0 0 311.341 2.260 50 30 DEEARN COC(=O)c1ccc(Br)cc1Cn1ccnc1C#N ZINC000252494681 402655972 /nfs/dbraw/zinc/65/59/72/402655972.db2.gz OBPYUCHRQPXKLZ-UHFFFAOYSA-N 0 0 320.146 2.352 50 30 DEEARN N#CCc1ccc(NC(=O)c2ccc(C(N)=O)c(Cl)n2)cc1 ZINC000253406378 402663697 /nfs/dbraw/zinc/66/36/97/402663697.db2.gz ZCPKDECKUWUVGW-UHFFFAOYSA-N 0 0 314.732 2.152 50 30 DEEARN C#CCn1ccc(CN(CC)c2ncc(Br)cn2)n1 ZINC000278907398 402884166 /nfs/dbraw/zinc/88/41/66/402884166.db2.gz ROFZIHKLVPPVAF-UHFFFAOYSA-N 0 0 320.194 2.095 50 30 DEEARN N#Cc1cccc(N[C@@H]2CCN(Cc3ccc(F)cc3)C2=O)n1 ZINC000302727590 403716971 /nfs/dbraw/zinc/71/69/71/403716971.db2.gz ORYODNBXNIPDBI-OAHLLOKOSA-N 0 0 310.332 2.305 50 30 DEEARN CC(C)(C)OC(=O)N1CCC(NC(=O)C2(C#N)CCC2)CC1 ZINC000491451198 406596041 /nfs/dbraw/zinc/59/60/41/406596041.db2.gz AOCLPQRPIUCADD-UHFFFAOYSA-N 0 0 307.394 2.196 50 30 DEEARN Cc1ncc2n1C[C@H](C(=O)NC1(c3cccc(C#N)c3)CC1)CC2 ZINC000408521922 227239601 /nfs/dbraw/zinc/23/96/01/227239601.db2.gz AKWSBPWGJUZSIZ-OAHLLOKOSA-N 0 0 320.396 2.431 50 30 DEEARN N#Cc1cc(C(=O)OC[C@H]2CCCO2)ccc1N1CCCC1 ZINC000096406944 264023985 /nfs/dbraw/zinc/02/39/85/264023985.db2.gz CJWLMBVTEWTGIW-OAHLLOKOSA-N 0 0 300.358 2.494 50 30 DEEARN CNC(=O)c1ccc(C=CC(=O)[C@H](C#N)c2ccccn2)cc1 ZINC000049458209 424836716 /nfs/dbraw/zinc/83/67/16/424836716.db2.gz NQNYDJPDAZSDFP-JOZWUWCOSA-N 0 0 305.337 2.331 50 30 DEEARN N#CC(C(=O)NC1CCCCC1)C(=O)[C@@H]1CC1(Cl)Cl ZINC000105262057 424848968 /nfs/dbraw/zinc/84/89/68/424848968.db2.gz QSLFFTDATZOXQE-UWVGGRQHSA-N 0 0 303.189 2.338 50 30 DEEARN CC[C@H](O)CN(CC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1 ZINC000106186958 288100486 /nfs/dbraw/zinc/10/04/86/288100486.db2.gz BFUUOEQTDHHUKG-FUHWJXTLSA-N 0 0 317.433 2.318 50 30 DEEARN Cc1ccc2[nH]c3c(ncn(/N=C/c4ccncc4)c3=O)c2c1 ZINC000000499270 281037295 /nfs/dbraw/zinc/03/72/95/281037295.db2.gz RLEGSAIMVRPJCA-AWQFTUOYSA-N 0 0 303.325 2.463 50 30 DEEARN COc1ccc(OC)c(-c2c(C#N)c(N)nc(OC)c2C#N)c1 ZINC000019300849 295173356 /nfs/dbraw/zinc/17/33/56/295173356.db2.gz TXMQQGURAHUDGN-UHFFFAOYSA-N 0 0 310.313 2.100 50 30 DEEARN Cc1cc2c(cc1C)O[C@@H](C(=O)N[C@]1(C#N)CCSC1)C2 ZINC000079861078 301440990 /nfs/dbraw/zinc/44/09/90/301440990.db2.gz PFAMVGGADKPAAZ-ZBFHGGJFSA-N 0 0 302.399 2.122 50 30 DEEARN N#Cc1ccc(Br)c(CSc2nc(N)n[nH]2)c1 ZINC000191732119 337383596 /nfs/dbraw/zinc/38/35/96/337383596.db2.gz BWWRLHXKASEXHT-UHFFFAOYSA-N 0 0 310.180 2.313 50 30 DEEARN C=CCn1c(Cc2ccccc2)nnc1S[C@@H]1COC(=O)C1 ZINC000040545853 519192432 /nfs/dbraw/zinc/19/24/32/519192432.db2.gz SOANWJBJLCHCFI-ZDUSSCGKSA-N 0 0 315.398 2.463 50 30 DEEARN CCNC(=O)COc1ccc(/C=C/C(=O)c2cccnc2)cc1 ZINC000065589722 521738418 /nfs/dbraw/zinc/73/84/18/521738418.db2.gz HWRHTPJYGZWFRV-JXMROGBWSA-N 0 0 310.353 2.493 50 30 DEEARN C[C@H](Nc1ccc(CC#N)cc1)C(=O)NC(=O)NC1CCCC1 ZINC000014095036 525648497 /nfs/dbraw/zinc/64/84/97/525648497.db2.gz GGKLLKXXJAMURR-LBPRGKRZSA-N 0 0 314.389 2.321 50 30 DEEARN C[C@@H](Nc1ccc(CC#N)cc1)C(=O)NC(=O)NC1CCCC1 ZINC000014095035 525703583 /nfs/dbraw/zinc/70/35/83/525703583.db2.gz GGKLLKXXJAMURR-GFCCVEGCSA-N 0 0 314.389 2.321 50 30 DEEARN N#CCSc1nnc(NC(=O)CSc2ccccn2)s1 ZINC000067317245 526480347 /nfs/dbraw/zinc/48/03/47/526480347.db2.gz VPWLXVNOASLSFK-UHFFFAOYSA-N 0 0 323.428 2.280 50 30 DEEARN C=CCn1c2ccc(F)cc2s/c1=N\C(=O)C1=COCCO1 ZINC000100874438 527361524 /nfs/dbraw/zinc/36/15/24/527361524.db2.gz NOLBCKXZUVJTCF-ICFOKQHNSA-N 0 0 320.345 2.343 50 30 DEEARN C#CCCC1(CCC(=O)N[C@@H]2CCN(c3cccnc3)C2)N=N1 ZINC000888096379 635531358 /nfs/dbraw/zinc/53/13/58/635531358.db2.gz STGAIRZQVJHZIO-CQSZACIVSA-N 0 0 311.389 2.132 50 30 DEEARN CCOc1cccc(C=NNS(=O)(=O)c2ccccc2)c1O ZINC000254306203 685197481 /nfs/dbraw/zinc/19/74/81/685197481.db2.gz BJIKHHIZKRKOPT-UHFFFAOYSA-N 0 0 320.370 2.103 50 30 DEEARN CC(C)CC(C)N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000254737441 685197839 /nfs/dbraw/zinc/19/78/39/685197839.db2.gz GYMROSFEACVKDZ-UHFFFAOYSA-N 0 0 314.367 2.076 50 30 DEEARN CC[C@H](CC#N)NC(=O)C=C(Br)Br ZINC000585135540 790329809 /nfs/dbraw/zinc/32/98/09/790329809.db2.gz POWONWOCBGEMRH-ZCFIWIBFSA-N 0 0 309.989 2.426 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@@H]2c2nc(C)no2)N=N1 ZINC000952881555 792795613 /nfs/dbraw/zinc/79/56/13/792795613.db2.gz NSZRGOLAZWLERE-GFCCVEGCSA-N 0 0 301.350 2.397 50 30 DEEARN C=CCN(Cc1cccc(OC)c1)S(=O)(=O)N1CCCC1 ZINC000952961151 792805558 /nfs/dbraw/zinc/80/55/58/792805558.db2.gz PXCBYALWDRWOMK-UHFFFAOYSA-N 0 0 310.419 2.024 50 30 DEEARN N#Cc1c[nH]c(C(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)c1 ZINC000952979720 792846208 /nfs/dbraw/zinc/84/62/08/792846208.db2.gz OJWPXGHASSEBMI-HNNXBMFYSA-N 0 0 310.357 2.103 50 30 DEEARN CCc1cc(N2CCC[C@@H](NC(=O)c3ocnc3C)C2)ncn1 ZINC000329947863 529531551 /nfs/dbraw/zinc/53/15/51/529531551.db2.gz HHALGFPOOGZYRK-CYBMUJFWSA-N 0 0 315.377 2.309 50 30 DEEARN C[C@@](O)(CNC(=O)c1ccc(C#N)cn1)c1ccccc1Cl ZINC000097143390 185415369 /nfs/dbraw/zinc/41/53/69/185415369.db2.gz PHSRODVGDHMWTN-MRXNPFEDSA-N 0 0 315.760 2.244 50 30 DEEARN CSC[C@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000083990585 539391612 /nfs/dbraw/zinc/39/16/12/539391612.db2.gz PBWXLOOTIJHRMW-AWEZNQCLSA-N 0 0 324.471 2.017 50 30 DEEARN N#Cc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)no2)nc1 ZINC000084403206 539394999 /nfs/dbraw/zinc/39/49/99/539394999.db2.gz HIBQWHGHYBZAQC-UHFFFAOYSA-N 0 0 323.287 2.072 50 30 DEEARN Cc1nc(C=CC(=O)[C@H](C#N)C(=O)Nc2ccccn2)cs1 ZINC000104055732 539437647 /nfs/dbraw/zinc/43/76/47/539437647.db2.gz KLQBZTUCYUEBRW-FYJFLYSWSA-N 0 0 312.354 2.207 50 30 DEEARN Cn1c2ccc(C=C3C(=O)c4ccccc4C3=O)cc2n(C)c1=O ZINC000000275640 282595561 /nfs/dbraw/zinc/59/55/61/282595561.db2.gz AUWWORVAWZCFAW-UHFFFAOYSA-N 0 0 318.332 2.340 50 30 DEEARN N#Cc1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 ZINC000169760056 539613279 /nfs/dbraw/zinc/61/32/79/539613279.db2.gz RBFYYDWFENHMKV-UHFFFAOYSA-N 0 0 304.353 2.295 50 30 DEEARN CCCc1c(C#N)c(N)nc2c1CN(Cc1cccnc1)CC2 ZINC000072130915 191045615 /nfs/dbraw/zinc/04/56/15/191045615.db2.gz VXOBXEGQDDVMCH-UHFFFAOYSA-N 0 0 307.401 2.441 50 30 DEEARN CS(=O)(=O)[C@@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1 ZINC000072293833 191110168 /nfs/dbraw/zinc/11/01/68/191110168.db2.gz OMXFKVNEECXALN-WCQYABFASA-N 0 0 323.374 2.234 50 30 DEEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccccc2O)C1=O ZINC000000299859 180751760 /nfs/dbraw/zinc/75/17/60/180751760.db2.gz VXIIGLIUIMISRX-LJQANCHMSA-N 0 0 323.348 2.385 50 30 DEEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccccc2O)C1=O ZINC000000299857 180751822 /nfs/dbraw/zinc/75/18/22/180751822.db2.gz VXIIGLIUIMISRX-IBGZPJMESA-N 0 0 323.348 2.385 50 30 DEEARN N#Cc1ccccc1NC(=O)COC(=O)c1cccnc1Cl ZINC000003291762 181001055 /nfs/dbraw/zinc/00/10/55/181001055.db2.gz OFOQUOYWZISCJY-UHFFFAOYSA-N 0 0 315.716 2.402 50 30 DEEARN Cn1nc(C(=O)Oc2ccc(C#N)cc2)c2ccccc2c1=O ZINC000003360053 181011696 /nfs/dbraw/zinc/01/16/96/181011696.db2.gz SKFGHICWRJXAHA-UHFFFAOYSA-N 0 0 305.293 2.024 50 30 DEEARN COCCn1c(SCC#N)nc2cc(Cl)ccc2c1=O ZINC000003494110 181026591 /nfs/dbraw/zinc/02/65/91/181026591.db2.gz BGWKOYITKBXRLT-UHFFFAOYSA-N 0 0 309.778 2.312 50 30 DEEARN NC(=S)NN=C1c2ccccc2-c2nc3ccccc3nc21 ZINC000000055242 353989424 /nfs/dbraw/zinc/98/94/24/353989424.db2.gz 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C=CCn1c(C)cc(C(=O)COC(=O)c2cc[nH]c(=O)c2)c1C ZINC000089575746 192820237 /nfs/dbraw/zinc/82/02/37/192820237.db2.gz DWZMOSFCKFGABI-UHFFFAOYSA-N 0 0 314.341 2.019 50 30 DEEARN COc1cccc(C2N=NC(=S)N2N=Cc2cccn2C)c1 ZINC000006057046 181309473 /nfs/dbraw/zinc/30/94/73/181309473.db2.gz ZBFUYODLKMPSTO-MHWRWJLKSA-N 0 0 313.386 2.463 50 30 DEEARN C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](C#N)CCC#N ZINC000195530199 201398464 /nfs/dbraw/zinc/39/84/64/201398464.db2.gz VZZHWSKFIXVCQX-ZIAGYGMSSA-N 0 0 306.410 2.371 50 30 DEEARN C#C[C@H](C)N(C)C(=O)N[C@H]1CCO[C@H]1c1ccc(F)c(F)c1 ZINC000252537343 202866167 /nfs/dbraw/zinc/86/61/67/202866167.db2.gz KYTUSCZSYYVKQM-LKTVYLICSA-N 0 0 308.328 2.458 50 30 DEEARN CN(C1(C#N)CCCC1)S(=O)(=O)c1ccc(F)c(F)c1 ZINC000095995653 193484025 /nfs/dbraw/zinc/48/40/25/193484025.db2.gz UPPWRBBECWNZON-UHFFFAOYSA-N 0 0 300.330 2.422 50 30 DEEARN CC(C)(C)[S@@](=O)CCNC(=O)Nc1ccc(F)cc1C#N ZINC000096459638 193657002 /nfs/dbraw/zinc/65/70/02/193657002.db2.gz RECONSXZYHZCTM-OAQYLSRUSA-N 0 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N=C(NOC(=O)COc1ccc2ccccc2c1)c1ccccn1 ZINC000004200264 401725655 /nfs/dbraw/zinc/72/56/55/401725655.db2.gz OMZWTODOFKMVCE-UHFFFAOYSA-N 0 0 321.336 2.477 50 30 DEEARN N=C(NOC(=O)c1cccc(Br)c1)c1cccnc1 ZINC000004318643 401726138 /nfs/dbraw/zinc/72/61/38/401726138.db2.gz YRLFVVFFLYGSFE-UHFFFAOYSA-N 0 0 320.146 2.321 50 30 DEEARN N#CC1(NC(=O)COC(=O)C2(c3ccccc3)CC2)CCCC1 ZINC000007490754 401741171 /nfs/dbraw/zinc/74/11/71/401741171.db2.gz FNDXCZXPFWHEGN-UHFFFAOYSA-N 0 0 312.369 2.214 50 30 DEEARN N#C[C@H](C(=O)N1CCOCC1)C(=S)Nc1ccccc1Cl ZINC000000143805 401688489 /nfs/dbraw/zinc/68/84/89/401688489.db2.gz UDFMSZYEYWBJIM-JTQLQIEISA-N 0 0 323.805 2.078 50 30 DEEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCCCC1 ZINC000000160076 401688797 /nfs/dbraw/zinc/68/87/97/401688797.db2.gz GHIUEPGUOCBUDV-UHFFFAOYSA-N 0 0 309.373 2.168 50 30 DEEARN CCc1nsc(N2CCCN(C[C@@H](C#N)CCC#N)CC2)n1 ZINC000110635518 401692637 /nfs/dbraw/zinc/69/26/37/401692637.db2.gz GJCUBZSATKWJPR-CYBMUJFWSA-N 0 0 318.450 2.056 50 30 DEEARN COc1ccc(OC)c([C@@H]2NC(=S)NC(C)=C2C(C)=O)c1 ZINC000000361624 401695879 /nfs/dbraw/zinc/69/58/79/401695879.db2.gz JCJIFXMJJAHONK-AWEZNQCLSA-N 0 0 306.387 2.086 50 30 DEEARN C=CCn1cnc2ccc(I)cc2c1=O ZINC000071905194 401695910 /nfs/dbraw/zinc/69/59/10/401695910.db2.gz XVIUXDJEIWNMDA-UHFFFAOYSA-N 0 0 312.110 2.187 50 30 DEEARN C=CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000450018 401698124 /nfs/dbraw/zinc/69/81/24/401698124.db2.gz FLOZETAVUYJNSA-HNNXBMFYSA-N 0 0 317.341 2.174 50 30 DEEARN Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001386963 401706431 /nfs/dbraw/zinc/70/64/31/401706431.db2.gz MSHDHDNWXLTGHP-VIZOYTHASA-N 0 0 322.708 2.481 50 30 DEEARN COC(=O)CO/N=C/c1c(C)nn(-c2ccccc2)c1Cl ZINC000002333363 401713626 /nfs/dbraw/zinc/71/36/26/401713626.db2.gz QPCRVWRNGXLDSY-LZYBPNLTSA-N 0 0 307.737 2.358 50 30 DEEARN CC(C)CN(CCC#N)C[C@H](O)COc1ccc(CC#N)cc1 ZINC000008327633 401751837 /nfs/dbraw/zinc/75/18/37/401751837.db2.gz NEOQCNUIPBABBJ-KRWDZBQOSA-N 0 0 315.417 2.364 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000009609155 401764368 /nfs/dbraw/zinc/76/43/68/401764368.db2.gz CSGVYNQYHSCBSB-VXGBXAGGSA-N 0 0 315.417 2.301 50 30 DEEARN CCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cccc(C#N)c1 ZINC000010353512 401769840 /nfs/dbraw/zinc/76/98/40/401769840.db2.gz GCFBLYYMRSIKOZ-HNNXBMFYSA-N 0 0 313.357 2.434 50 30 DEEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1ncccc1O ZINC000012526863 401786876 /nfs/dbraw/zinc/78/68/76/401786876.db2.gz UQOFHDPHHKTMMR-UHFFFAOYSA-N 0 0 313.313 2.075 50 30 DEEARN N#CCc1ccc(NC(=O)CCNC(=O)Cc2ccccc2)cc1 ZINC000012784571 401791822 /nfs/dbraw/zinc/79/18/22/401791822.db2.gz MTDNMPOWFMEMSX-UHFFFAOYSA-N 0 0 321.380 2.440 50 30 DEEARN Cc1cc(C)c(C#N)c(N2CCN(C(=O)c3ccco3)CC2)n1 ZINC000012990534 401794773 /nfs/dbraw/zinc/79/47/73/401794773.db2.gz ADYHRCVQNUTGIL-UHFFFAOYSA-N 0 0 310.357 2.126 50 30 DEEARN COc1cc(C#N)ccc1OCCn1ccnc1-c1cnccn1 ZINC000077491414 401817620 /nfs/dbraw/zinc/81/76/20/401817620.db2.gz UOAYOAYJKWXWOC-UHFFFAOYSA-N 0 0 321.340 2.299 50 30 DEEARN N#Cc1ccc(OC(=O)c2ccc(N3CCOCC3)nc2)cc1 ZINC000024574376 401829545 /nfs/dbraw/zinc/82/95/45/401829545.db2.gz KDENKMIWOKNCDN-UHFFFAOYSA-N 0 0 309.325 2.009 50 30 DEEARN N#C[C@@H]1CCCC[C@@H]1OC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000078612032 401858389 /nfs/dbraw/zinc/85/83/89/401858389.db2.gz JHQCDNDCSODJOG-AXFHLTTASA-N 0 0 318.295 2.023 50 30 DEEARN Cc1cccc2c(CCNS(=O)(=O)CCCC#N)c[nH]c21 ZINC000079015809 401868779 /nfs/dbraw/zinc/86/87/79/401868779.db2.gz MWNOICNHMQKMKZ-UHFFFAOYSA-N 0 0 305.403 2.242 50 30 DEEARN C[C@]1(c2ccco2)NC(=O)N(CC#Cc2ccc(F)cc2)C1=O ZINC000135288028 401933877 /nfs/dbraw/zinc/93/38/77/401933877.db2.gz OVNGTQFTOXXUQB-QGZVFWFLSA-N 0 0 312.300 2.237 50 30 DEEARN Cc1cc(NC(=O)c2sccc2C#N)n(-c2ccc(C)nn2)n1 ZINC000080429704 401889770 /nfs/dbraw/zinc/88/97/70/401889770.db2.gz ZRIXJNNNGBFTDN-UHFFFAOYSA-N 0 0 324.369 2.465 50 30 DEEARN C=CCNC(=O)[C@@H](C)N1CCN(c2ccc(C)c(C)c2)CC1 ZINC000034668178 401893068 /nfs/dbraw/zinc/89/30/68/401893068.db2.gz XULLSSYFWBVRRJ-MRXNPFEDSA-N 0 0 301.434 2.116 50 30 DEEARN C=CCn1c(=O)c2c(ncn2C(C)C)n(-c2ccccc2C)c1=O ZINC000037559784 401915011 /nfs/dbraw/zinc/91/50/11/401915011.db2.gz YIVIOOQLNZAVFX-UHFFFAOYSA-N 0 0 324.384 2.424 50 30 DEEARN N#Cc1ccc(N[C@@H]2CCCN(c3ncccn3)C2)c([N+](=O)[O-])c1 ZINC000044976669 401952541 /nfs/dbraw/zinc/95/25/41/401952541.db2.gz NKBVGCGFORTFCG-CYBMUJFWSA-N 0 0 324.344 2.337 50 30 DEEARN CN(Cc1nccn1C)C(=O)C(C)(C)Oc1ccc(C#N)cc1 ZINC000089620916 401954669 /nfs/dbraw/zinc/95/46/69/401954669.db2.gz PLEUKWCLSCVQKY-UHFFFAOYSA-N 0 0 312.373 2.108 50 30 DEEARN CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccccn1)O2 ZINC000136132330 401961481 /nfs/dbraw/zinc/96/14/81/401961481.db2.gz IPNKUMLEOVIXCR-OUENDJJVSA-N 0 0 321.340 2.446 50 30 DEEARN C[C@@H]1C[C@@H](C)CN(C(=O)CN(CCC#N)Cc2ccccn2)C1 ZINC000089920240 401973716 /nfs/dbraw/zinc/97/37/16/401973716.db2.gz JEFXPXMGEKMYMO-HZPDHXFCSA-N 0 0 314.433 2.302 50 30 DEEARN Cc1ccsc1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000043482877 401938986 /nfs/dbraw/zinc/93/89/86/401938986.db2.gz JIKSHBAGJXLODF-UHFFFAOYSA-N 0 0 312.398 2.286 50 30 DEEARN Cc1nnc(NCCCN2CCCCCC2=O)c(C#N)c1C ZINC000044711913 401947462 /nfs/dbraw/zinc/94/74/62/401947462.db2.gz UNODEHWDIYNRSE-UHFFFAOYSA-N 0 0 301.394 2.170 50 30 DEEARN C=CCc1cc(CNC(=O)[C@@H]2CCCO2)cc(OC)c1OC ZINC000050527929 402029314 /nfs/dbraw/zinc/02/93/14/402029314.db2.gz QPRIFARTRRIDQI-AWEZNQCLSA-N 0 0 305.374 2.228 50 30 DEEARN N#Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)c1 ZINC000051230851 402032588 /nfs/dbraw/zinc/03/25/88/402032588.db2.gz SCRBUDZJARGMDV-CYBMUJFWSA-N 0 0 312.373 2.081 50 30 DEEARN N#CCNC(=O)[C@H](c1ccc(Br)cc1)N1CCCC1 ZINC000095965116 402037712 /nfs/dbraw/zinc/03/77/12/402037712.db2.gz MHKLVWJVRVDCGD-ZDUSSCGKSA-N 0 0 322.206 2.226 50 30 DEEARN O=C(C#Cc1ccccc1)NC[C@@H](O)c1c(F)cccc1F ZINC000095966656 402037738 /nfs/dbraw/zinc/03/77/38/402037738.db2.gz SBUKQDIAPHMVNX-OAHLLOKOSA-N 0 0 301.292 2.166 50 30 DEEARN C=CCN(Cc1ccccc1OCC)C(=O)CCC(=O)N(C)C ZINC000055242252 402078127 /nfs/dbraw/zinc/07/81/27/402078127.db2.gz IQKSETLVOXAUQM-UHFFFAOYSA-N 0 0 318.417 2.468 50 30 DEEARN CN(C)CC(=O)Nc1ccc(NC(=O)C2(C#N)CCCC2)cc1 ZINC000096443959 402088300 /nfs/dbraw/zinc/08/83/00/402088300.db2.gz MTTDRMGLWLMNQO-UHFFFAOYSA-N 0 0 314.389 2.209 50 30 DEEARN C#Cc1cccc(NC(=O)NC(C)(C)CCS(C)(=O)=O)c1 ZINC000096475999 402093687 /nfs/dbraw/zinc/09/36/87/402093687.db2.gz RMMJNFASYMWETQ-UHFFFAOYSA-N 0 0 308.403 2.003 50 30 DEEARN Cc1nn(CC(F)(F)F)c(C)c1[C@@H](C)C(=O)NC1(C#N)CC1 ZINC000096496225 402096764 /nfs/dbraw/zinc/09/67/64/402096764.db2.gz GWBZREFQCKTGPS-MRVPVSSYSA-N 0 0 314.311 2.338 50 30 DEEARN N#Cc1ccc(Cn2cnc([N+](=O)[O-])c2)c(Br)c1 ZINC000097046740 402102492 /nfs/dbraw/zinc/10/24/92/402102492.db2.gz MPLJFYMHTBLPAZ-UHFFFAOYSA-N 0 0 307.107 2.474 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](C2OCCO2)C1 ZINC000060362985 402105154 /nfs/dbraw/zinc/10/51/54/402105154.db2.gz ARGCTSGWPSOYNG-LLVKDONJSA-N 0 0 303.318 2.056 50 30 DEEARN CN(C(=O)c1ccnc(OCC(F)F)c1)c1ncccc1C#N ZINC000097085609 402105912 /nfs/dbraw/zinc/10/59/12/402105912.db2.gz KIDINXOHSPKQEY-UHFFFAOYSA-N 0 0 318.283 2.269 50 30 DEEARN N#Cc1ccc(F)cc1CNc1ccc(-n2cc(CO)nn2)cc1 ZINC000097094971 402106802 /nfs/dbraw/zinc/10/68/02/402106802.db2.gz HKWDPUCHHRIDEZ-UHFFFAOYSA-N 0 0 323.331 2.382 50 30 DEEARN N#Cc1cc(F)ccc1COc1c(CO)cc(F)cc1CO ZINC000097115434 402109942 /nfs/dbraw/zinc/10/99/42/402109942.db2.gz NWSCDIIZJPKOSP-UHFFFAOYSA-N 0 0 305.280 2.400 50 30 DEEARN N#CC1CCN(C(=O)Nc2cccc(OCC(F)F)n2)CC1 ZINC000097143260 402111291 /nfs/dbraw/zinc/11/12/91/402111291.db2.gz BBOOCPONCVJZPI-UHFFFAOYSA-N 0 0 310.304 2.493 50 30 DEEARN N#CCCn1ncc2c1ncnc2NCc1ccc2c(c1)OCO2 ZINC000097200057 402115907 /nfs/dbraw/zinc/11/59/07/402115907.db2.gz QDRDMSGKXRESOA-UHFFFAOYSA-N 0 0 322.328 2.081 50 30 DEEARN CCCC(=O)[C@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N\OCC ZINC000100319546 402140793 /nfs/dbraw/zinc/14/07/93/402140793.db2.gz WULKMVHJDWOWAT-SUDGVTIPSA-N 0 0 311.378 2.153 50 30 DEEARN N#Cc1cc(NCC(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-] ZINC000097379594 402123823 /nfs/dbraw/zinc/12/38/23/402123823.db2.gz VMVLTSKSKZNSRS-UHFFFAOYSA-N 0 0 322.324 2.468 50 30 DEEARN N#Cc1ncn(CC(=O)N2CCC[C@H]2c2cccs2)c1C#N ZINC000097379801 402124050 /nfs/dbraw/zinc/12/40/50/402124050.db2.gz PPUOHDNDWFWWHC-LBPRGKRZSA-N 0 0 311.370 2.052 50 30 DEEARN C[C@H](CC#N)N(C)C(=O)c1ccc(C2N=NC(=S)O2)cc1 ZINC000123979404 402157975 /nfs/dbraw/zinc/15/79/75/402157975.db2.gz YUANWXVLOLWOCF-SECBINFHSA-N 0 0 302.359 2.399 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@H](C)c1cccc(O)c1 ZINC000106849216 402218084 /nfs/dbraw/zinc/21/80/84/402218084.db2.gz NGFWYPVAGOLFEX-DYVFJYSZSA-N 0 0 303.406 2.439 50 30 DEEARN Cc1cnn(C[C@@H]2CN(Cc3ccc(C#N)cc3F)CCO2)c1 ZINC000069445554 402224185 /nfs/dbraw/zinc/22/41/85/402224185.db2.gz OQDCOSYOTIRYGM-INIZCTEOSA-N 0 0 314.364 2.103 50 30 DEEARN CC(C)=CC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000069846915 402247322 /nfs/dbraw/zinc/24/73/22/402247322.db2.gz RWPILFGRSSJRQH-AWEZNQCLSA-N 0 0 315.398 2.364 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000069971552 402253675 /nfs/dbraw/zinc/25/36/75/402253675.db2.gz GMKWVCMDHQTWCQ-SUMWQHHRSA-N 0 0 324.384 2.423 50 30 DEEARN N#C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccccc1F ZINC000225539495 402320377 /nfs/dbraw/zinc/32/03/77/402320377.db2.gz HZFKIEMNFSGNBB-CQSZACIVSA-N 0 0 314.276 2.311 50 30 DEEARN C=C(C)C[C@H](C)C(=O)N1CCOc2ccc(S(C)(=O)=O)cc21 ZINC000186044147 402398286 /nfs/dbraw/zinc/39/82/86/402398286.db2.gz TUHBUXKQIQHNGL-LBPRGKRZSA-N 0 0 323.414 2.418 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1 ZINC000247956749 402578480 /nfs/dbraw/zinc/57/84/80/402578480.db2.gz OVJICRWKZZKSTK-SDDRHHMPSA-N 0 0 321.174 2.007 50 30 DEEARN COc1ccc(C(C[C@]2(O)C(=O)Nc3ccccc32)=NO)cc1 ZINC000252601448 402659127 /nfs/dbraw/zinc/65/91/27/402659127.db2.gz FAWHICXLSKPQDK-QGZVFWFLSA-N 0 0 312.325 2.104 50 30 DEEARN CCN(CC)c1ccc(C=[NH+][N-]c2nc([N+](=O)[O-])nn2C)cc1 ZINC000252628091 402659409 /nfs/dbraw/zinc/65/94/09/402659409.db2.gz SHWKNOOPRKZZPX-UHFFFAOYSA-N 0 0 317.353 2.016 50 30 DEEARN Cc1ccc(C(=O)Oc2cccc(C=NNC(N)=S)c2)cc1 ZINC000252639979 402659692 /nfs/dbraw/zinc/65/96/92/402659692.db2.gz YOOWMYMKJSPEPK-UHFFFAOYSA-N 0 0 313.382 2.381 50 30 DEEARN CCOc1cc(C=Nn2c(C)cc(C)c(C#N)c2=O)ccc1O ZINC000252460693 402653534 /nfs/dbraw/zinc/65/35/34/402653534.db2.gz HLKOUKRYLRMQNC-UHFFFAOYSA-N 0 0 311.341 2.323 50 30 DEEARN C#CCOc1ccccc1C=NNC(=S)NCc1ccco1 ZINC000252477683 402653812 /nfs/dbraw/zinc/65/38/12/402653812.db2.gz UAHZJRJALYDMBA-UHFFFAOYSA-N 0 0 313.382 2.290 50 30 DEEARN CCOc1ccc(C=NOCC(=O)NCc2ccco2)cc1 ZINC000254592266 402671279 /nfs/dbraw/zinc/67/12/79/402671279.db2.gz CZMVONZZSPERJF-UHFFFAOYSA-N 0 0 302.330 2.345 50 30 DEEARN Cc1cc(C)c(NC(=O)C=NOCC(=O)NC2CC2)c(Cl)c1 ZINC000254699787 402671332 /nfs/dbraw/zinc/67/13/32/402671332.db2.gz ZTHKRAZYVGDEFZ-UHFFFAOYSA-N 0 0 323.780 2.176 50 30 DEEARN Cc1cccn2c(=O)c(C=NO)c(NCc3ccccc3)nc12 ZINC000254820942 402671705 /nfs/dbraw/zinc/67/17/05/402671705.db2.gz MLUNXUOFFGWGKX-UHFFFAOYSA-N 0 0 308.341 2.423 50 30 DEEARN CC[C@H](C#N)C(=O)N[C@@H](CC(C)C)C(=O)Nc1nccs1 ZINC000585090360 405866974 /nfs/dbraw/zinc/86/69/74/405866974.db2.gz CWQKRSSBXAICLZ-MNOVXSKESA-N 0 0 308.407 2.162 50 30 DEEARN COCc1csc(NC(=O)N2C[C@@H](C3CC3)O[C@@H](C)C2)n1 ZINC000328588109 225770030 /nfs/dbraw/zinc/77/00/30/225770030.db2.gz UAYSXADWXLEUBF-CABZTGNLSA-N 0 0 311.407 2.334 50 30 DEEARN N#C[C@@H]1CCC[C@H]1NC(=O)Nc1c[nH]nc1-c1nccs1 ZINC000333501073 226107156 /nfs/dbraw/zinc/10/71/56/226107156.db2.gz CTJLQBNRNLOFLJ-DTWKUNHWSA-N 0 0 302.363 2.347 50 30 DEEARN N#C[C@@H](C(=O)Nc1ncccn1)C(=O)c1ccc(Cl)cc1 ZINC000101878765 424847482 /nfs/dbraw/zinc/84/74/82/424847482.db2.gz QMCNUILTKOLHBA-LLVKDONJSA-N 0 0 300.705 2.091 50 30 DEEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1Cl ZINC000102430474 424847736 /nfs/dbraw/zinc/84/77/36/424847736.db2.gz APJADIYOAZIJRN-CNELAYHGSA-N 0 0 309.749 2.271 50 30 DEEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1Cl ZINC000102430468 424847788 /nfs/dbraw/zinc/84/77/88/424847788.db2.gz APJADIYOAZIJRN-SRXBQZRASA-N 0 0 309.749 2.271 50 30 DEEARN Cc1nc(C=CC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cs1 ZINC000104130279 424849113 /nfs/dbraw/zinc/84/91/13/424849113.db2.gz KLQBZTUCYUEBRW-FOQNGQEVSA-N 0 0 312.354 2.207 50 30 DEEARN C=CCN1CC2(CCC1=O)CCN(C(=O)N[C@H](C)CC)CC2 ZINC000091493572 276893966 /nfs/dbraw/zinc/89/39/66/276893966.db2.gz JDOBKZUPDRMQNO-CQSZACIVSA-N 0 0 307.438 2.385 50 30 DEEARN CC1(C)CC(=O)C(=NNc2ccc3c(c2)OCCO3)C(=O)C1 ZINC000003181840 278184137 /nfs/dbraw/zinc/18/41/37/278184137.db2.gz KZHUBVUWTBXGHL-UHFFFAOYSA-N 0 0 302.330 2.184 50 30 DEEARN CCOC(=O)C=C(C)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013140233 279522447 /nfs/dbraw/zinc/52/24/47/279522447.db2.gz QQBHYGJZFSQZCQ-MDWZMJQESA-N 0 0 310.266 2.244 50 30 DEEARN CO[C@H](C)C(N)=NO[C@H](C)C(=O)N1c2ccccc2CC[C@@H]1C ZINC000134220821 294202126 /nfs/dbraw/zinc/20/21/26/294202126.db2.gz OZVOCUFSRLBPKN-YNEHKIRRSA-N 0 0 319.405 2.067 50 30 DEEARN C=CCCS(=O)(=O)N1CCC[C@H](c2noc(C3CC3)n2)C1 ZINC000253431268 334914928 /nfs/dbraw/zinc/91/49/28/334914928.db2.gz QWPRHWIXXWIHMG-LBPRGKRZSA-N 0 0 311.407 2.032 50 30 DEEARN CCN(C[C@@H](C)C#N)[C@H](C(N)=O)c1ccc(Br)cc1 ZINC000096486723 337382434 /nfs/dbraw/zinc/38/24/34/337382434.db2.gz XAIQEEVOQXVAEL-GWCFXTLKSA-N 0 0 324.222 2.457 50 30 DEEARN C=CCNC(=O)[C@@H](C)Nc1cnn(-c2ccccc2F)c1C ZINC000126759404 337383100 /nfs/dbraw/zinc/38/31/00/337383100.db2.gz ITEMEPBOXNHZLE-LLVKDONJSA-N 0 0 302.353 2.422 50 30 DEEARN C#CCN(Cc1ccco1)S(=O)(=O)Cc1cccc(F)c1 ZINC000068904948 518261619 /nfs/dbraw/zinc/26/16/19/518261619.db2.gz ZNTLHVFJTRWWFF-UHFFFAOYSA-N 0 0 307.346 2.384 50 30 DEEARN C=CCC(=O)NCC1CCN(Cc2[nH]nc(C)c2Cl)CC1 ZINC000067514602 518686110 /nfs/dbraw/zinc/68/61/10/518686110.db2.gz SZWMBBQOXYTQMD-UHFFFAOYSA-N 0 0 310.829 2.276 50 30 DEEARN CC(C)CN(CCC#N)C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000026711772 519714864 /nfs/dbraw/zinc/71/48/64/519714864.db2.gz NRTDQJBSEOISPW-OAHLLOKOSA-N 0 0 321.377 2.206 50 30 DEEARN CC(=O)Nc1cccc(NCC(=O)NC2(C#N)CCCC2)c1C ZINC000026783592 519744435 /nfs/dbraw/zinc/74/44/35/519744435.db2.gz MVDFSAVPHLYTBN-UHFFFAOYSA-N 0 0 314.389 2.318 50 30 DEEARN CCCNC(=O)c1c(/N=C/c2ccc(O)c(OC)c2)cnn1C ZINC000002798331 519897358 /nfs/dbraw/zinc/89/73/58/519897358.db2.gz RIHMDHVLMXKHSW-GIJQJNRQSA-N 0 0 316.361 2.025 50 30 DEEARN COc1cc(OC)cc(C(=O)ONC(=N)c2cccc(C)c2)c1 ZINC000006815691 522859282 /nfs/dbraw/zinc/85/92/82/522859282.db2.gz DGXINPJSMQYSBL-UHFFFAOYSA-N 0 0 314.341 2.490 50 30 DEEARN COc1ccc(-c2cc(C(=O)N3CCC[C@@H](C#N)C3)[nH]n2)cc1 ZINC000091625888 523093588 /nfs/dbraw/zinc/09/35/88/523093588.db2.gz CDQSUAXVLAUUPS-LBPRGKRZSA-N 0 0 310.357 2.461 50 30 DEEARN COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1O ZINC000007700237 523402358 /nfs/dbraw/zinc/40/23/58/523402358.db2.gz RRDRNGOXHYIABS-FNORWQNLSA-N 0 0 322.324 2.273 50 30 DEEARN Cc1cccc(OCCC(=O)N[C@@H](C#N)[C@@H]2CCOC2)c1C ZINC000058312907 524727823 /nfs/dbraw/zinc/72/78/23/524727823.db2.gz CGLIUMJJKXLIBA-CABCVRRESA-N 0 0 302.374 2.117 50 30 DEEARN Cc1ccc(N(CCC#N)C(=O)COC[C@@H]2CCCO2)cc1 ZINC000079095016 524895783 /nfs/dbraw/zinc/89/57/83/524895783.db2.gz DSNYTFHFTMUACB-INIZCTEOSA-N 0 0 302.374 2.437 50 30 DEEARN C[C@@H](Nc1ccc(CC#N)cc1)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000012542937 525703531 /nfs/dbraw/zinc/70/35/31/525703531.db2.gz XMZMLWJECCSZAF-MGPQQGTHSA-N 0 0 301.390 2.189 50 30 DEEARN C[C@H](OC[C@@H]1CCCCO1)C(=O)NCC#Cc1ccccc1 ZINC000058341130 525902306 /nfs/dbraw/zinc/90/23/06/525902306.db2.gz ILMFGWRPQYTVGD-RDJZCZTQSA-N 0 0 301.386 2.129 50 30 DEEARN Oc1ccc(/C=N/CC/N=C/c2ccc(O)cc2O)c(O)c1 ZINC000018126527 526339683 /nfs/dbraw/zinc/33/96/83/526339683.db2.gz PDSKQZLEKGNJRG-BEQMOXJMSA-N 0 0 300.314 2.047 50 30 DEEARN N#CCCN(CC1CC1)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000068914274 526453842 /nfs/dbraw/zinc/45/38/42/526453842.db2.gz JYQXGIVXKQZFGU-UHFFFAOYSA-N 0 0 323.374 2.050 50 30 DEEARN N#CCCN(Cc1cccnc1)S(=O)(=O)c1cccc(F)c1 ZINC000042136888 526458150 /nfs/dbraw/zinc/45/81/50/526458150.db2.gz USNDICJPGZRDPV-UHFFFAOYSA-N 0 0 319.361 2.325 50 30 DEEARN C=CCn1c(CCNC(=O)CC[C@@H](C)O)nc2ccccc21 ZINC000007343630 527318820 /nfs/dbraw/zinc/31/88/20/527318820.db2.gz FREFJVOQALAZCO-CYBMUJFWSA-N 0 0 301.390 2.042 50 30 DEEARN CCN1c2ccccc2N(C(C)=O)[C@@H]2C(C(C)=O)=C(C)O[C@H]21 ZINC000252430702 527996546 /nfs/dbraw/zinc/99/65/46/527996546.db2.gz GBFDPDOVXFLHMY-IAGOWNOFSA-N 0 0 300.358 2.467 50 30 DEEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCC ZINC000020598492 625057495 /nfs/dbraw/zinc/05/74/95/625057495.db2.gz IIIUGAFYOAUINK-UHFFFAOYSA-N 0 0 323.462 2.098 50 30 DEEARN CCC1(CC)[C@H](NC(=O)[C@]2(C#N)[C@@H](C#N)C2(C)C)C[C@H]1OC ZINC000888099455 635547338 /nfs/dbraw/zinc/54/73/38/635547338.db2.gz KOHJHMKBIXRMCC-ZBYUQBLASA-N 0 0 303.406 2.386 50 30 DEEARN CCOc1ccc(S(=O)(=O)NN=C(C)c2cccnc2)cc1 ZINC000254822883 636342151 /nfs/dbraw/zinc/34/21/51/636342151.db2.gz ZNACFFGQSBRTKE-UHFFFAOYSA-N 0 0 319.386 2.183 50 30 DEEARN C/C(=C/c1ccc(F)cc1)C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 ZINC000095407963 641164676 /nfs/dbraw/zinc/16/46/76/641164676.db2.gz LNWJAZPEAPXMHS-QFSNBGPKSA-N 0 0 313.376 2.428 50 30 DEEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)Cn1cnc(C#N)n1 ZINC000104750339 684059457 /nfs/dbraw/zinc/05/94/57/684059457.db2.gz NPRYWNYOUZLMFY-OVCLIPMQSA-N 0 0 307.357 2.030 50 30 DEEARN CC[C@@]1(C)NC(=O)N(N=Cc2ccccc2OC(F)F)C1=O ZINC000254532134 685197901 /nfs/dbraw/zinc/19/79/01/685197901.db2.gz UMBFJEFWQLABMI-CQSZACIVSA-N 0 0 311.288 2.342 50 30 DEEARN Cc1noc([C@H]2CCCN2Cc2cc(C#CCO)cs2)n1 ZINC000828644575 783837917 /nfs/dbraw/zinc/83/79/17/783837917.db2.gz FZWUBNCQDRDTJA-CQSZACIVSA-N 0 0 303.387 2.120 50 30 DEEARN C#CCCC1(CCC(=O)NC[C@@H](c2ccco2)N(C)C)N=N1 ZINC000952880541 792794218 /nfs/dbraw/zinc/79/42/18/792794218.db2.gz GNROEYWCGBBUPR-ZDUSSCGKSA-N 0 0 302.378 2.354 50 30 DEEARN CCCNc1ccc(C#N)cc1NC(=O)CCCNC(=O)OC ZINC000078878833 185122003 /nfs/dbraw/zinc/12/20/03/185122003.db2.gz AOUIRVKIMQXVTD-UHFFFAOYSA-N 0 0 318.377 2.455 50 30 DEEARN CC(C)c1nncn1CCNc1ccc([N+](=O)[O-])cc1C#N ZINC000078968119 185137528 /nfs/dbraw/zinc/13/75/28/185137528.db2.gz BOUUHHUGYOYCND-UHFFFAOYSA-N 0 0 300.322 2.293 50 30 DEEARN C[C@H](C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O ZINC000079352567 185166120 /nfs/dbraw/zinc/16/61/20/185166120.db2.gz OGFNOBMSWKULOJ-BXUZGUMPSA-N 0 0 322.430 2.098 50 30 DEEARN N#Cc1ccc(C(=O)NCCCSc2nccs2)nc1 ZINC000079310618 185164451 /nfs/dbraw/zinc/16/44/51/185164451.db2.gz IKKPEHBQFWPMHC-UHFFFAOYSA-N 0 0 304.400 2.322 50 30 DEEARN N#C[C@@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)[C@@H]1CCOC1 ZINC000095399726 185354170 /nfs/dbraw/zinc/35/41/70/185354170.db2.gz RFZBRIMXJASPHO-MEBBXXQBSA-N 0 0 317.776 2.409 50 30 DEEARN CN(C)C(=O)CCCn1ccc(NCc2cc(C#N)cs2)n1 ZINC000095415578 185358677 /nfs/dbraw/zinc/35/86/77/185358677.db2.gz YZABZIJXUHGUBQ-UHFFFAOYSA-N 0 0 317.418 2.297 50 30 DEEARN Cc1nc(C)n(-c2ccccc2NC(=O)c2cc(C#N)cn2C)n1 ZINC000095418793 185359759 /nfs/dbraw/zinc/35/97/59/185359759.db2.gz ZOBHEABGAINOTR-UHFFFAOYSA-N 0 0 320.356 2.347 50 30 DEEARN Cc1cc(C(=O)N[C@@](C)(C#N)COc2ccc(F)c(F)c2)[nH]n1 ZINC000095431788 185363459 /nfs/dbraw/zinc/36/34/59/185363459.db2.gz JSQPLLZPLAZNTH-HNNXBMFYSA-N 0 0 320.299 2.087 50 30 DEEARN C#CCN(CC#C)C(=O)c1cc(C)n(-c2ccc(F)cc2F)n1 ZINC000095433895 185364189 /nfs/dbraw/zinc/36/41/89/185364189.db2.gz CHCGDEHBIUJUSK-UHFFFAOYSA-N 0 0 313.307 2.168 50 30 DEEARN N#CC1(Cn2nc(Br)nc2Br)CC1 ZINC000095452331 185369118 /nfs/dbraw/zinc/36/91/18/185369118.db2.gz ZXWSYIUACNYXSR-UHFFFAOYSA-N 0 0 305.961 2.107 50 30 DEEARN C[C@@H](OC(=O)CS(=O)(=O)C(C)(C)C)c1ccc(C#N)cc1 ZINC000095453767 185369378 /nfs/dbraw/zinc/36/93/78/185369378.db2.gz KSZGJAXESGNERW-LLVKDONJSA-N 0 0 309.387 2.376 50 30 DEEARN C#CC[C@@H](C)OC(=O)c1ccc(N2CCN(C)CC2)c(F)c1 ZINC000095456287 185369974 /nfs/dbraw/zinc/36/99/74/185369974.db2.gz ZYZZDNORHKXTLZ-CYBMUJFWSA-N 0 0 304.365 2.146 50 30 DEEARN Cn1cc(C#N)cc1C(=O)OC[C@@H]1Cc2cc(F)ccc2O1 ZINC000081547794 539383226 /nfs/dbraw/zinc/38/32/26/539383226.db2.gz ZBXWGRYSIAGKON-ZDUSSCGKSA-N 0 0 300.289 2.196 50 30 DEEARN CC(C)n1cnc(S(=O)(=O)N[C@H](C#N)c2ccccc2F)c1 ZINC000092386677 539426272 /nfs/dbraw/zinc/42/62/72/539426272.db2.gz GZPMYQRQXRUSAC-CYBMUJFWSA-N 0 0 322.365 2.146 50 30 DEEARN CCCC(=O)C1=C(N2CCCC2)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000000294729 282558967 /nfs/dbraw/zinc/55/89/67/282558967.db2.gz UWSUHRCVVNJKBR-HNNXBMFYSA-N 0 0 321.417 2.494 50 30 DEEARN CN1C(=O)C(=C(N)c2ccccc2)C(=O)C=C1c1ccccc1 ZINC000100152277 282604220 /nfs/dbraw/zinc/60/42/20/282604220.db2.gz INTGZJXXSSEIDV-ISLYRVAYSA-N 0 0 304.349 2.439 50 30 DEEARN N#Cc1c(F)cccc1Oc1ccc(C(=O)NCCO)cc1 ZINC000072289230 191108086 /nfs/dbraw/zinc/10/80/86/191108086.db2.gz UCGJKSZVCTUEPC-UHFFFAOYSA-N 0 0 300.289 2.212 50 30 DEEARN COc1cc([C@@H]2NC(=O)N(C)C3=C2C(=O)CCC3)ccc1O ZINC000000067203 180682533 /nfs/dbraw/zinc/68/25/33/180682533.db2.gz SLLDLPLLJPOJIP-HNNXBMFYSA-N 0 0 302.330 2.104 50 30 DEEARN N#CCCN1CCN(C(=O)c2ccccc2Br)CC1 ZINC000072434090 191164791 /nfs/dbraw/zinc/16/47/91/191164791.db2.gz QTGIJDQWVKHHQA-UHFFFAOYSA-N 0 0 322.206 2.121 50 30 DEEARN CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2 ZINC000002051249 180907823 /nfs/dbraw/zinc/90/78/23/180907823.db2.gz OLGKPQLPXOZCCC-UHFFFAOYSA-N 0 0 318.398 2.446 50 30 DEEARN COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1 ZINC000002868042 180965152 /nfs/dbraw/zinc/96/51/52/180965152.db2.gz VEWFTYOFWIXCIO-UHFFFAOYSA-N 0 0 321.354 2.232 50 30 in-vitro DEEARN CSc1ccc(/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1 ZINC000003285340 181000232 /nfs/dbraw/zinc/00/02/32/181000232.db2.gz PNNSXKUUQGJTGJ-RMKNXTFCSA-N 0 0 318.398 2.337 50 30 DEEARN N#CCCN(Cc1cccnc1)C(=S)NCc1ccco1 ZINC000003414906 181017164 /nfs/dbraw/zinc/01/71/64/181017164.db2.gz JJZQZDMTSPFJPE-UHFFFAOYSA-N 0 0 300.387 2.465 50 30 DEEARN N#CCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000003427339 181018170 /nfs/dbraw/zinc/01/81/70/181018170.db2.gz PXFOOBIWZDPTJL-UHFFFAOYSA-N 0 0 320.304 2.163 50 30 DEEARN N#Cc1ccsc1NC(=O)CSc1nnc2ccccn21 ZINC000003505458 181027755 /nfs/dbraw/zinc/02/77/55/181027755.db2.gz WRPYTSSKXYNNKC-UHFFFAOYSA-N 0 0 315.383 2.393 50 30 DEEARN C(=[NH+]NC1=NCCCCC1)c1ccc(N2CCOCC2)cc1 ZINC000006189316 353995530 /nfs/dbraw/zinc/99/55/30/353995530.db2.gz IXQAOAVLQZZTDR-UHFFFAOYSA-N 0 0 300.406 2.419 50 30 DEEARN C[S@@](=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1C#N ZINC000004084404 181070904 /nfs/dbraw/zinc/07/09/04/181070904.db2.gz DZYNXRJOOVCCTK-QFIPXVFZSA-N 0 0 309.350 2.420 50 30 DEEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)ccc1O ZINC000004488911 181114694 /nfs/dbraw/zinc/11/46/94/181114694.db2.gz DWHJKEIQYPHHBN-NSHDSACASA-N 0 0 301.342 2.402 50 30 DEEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccccc1Cl ZINC000004583650 181127507 /nfs/dbraw/zinc/12/75/07/181127507.db2.gz WBRVIYDKOOHFEM-UHFFFAOYSA-N 0 0 313.744 2.467 50 30 DEEARN CNC(=S)N/N=C/c1c(C)n(-c2ccccc2)nc1Cl ZINC000004676285 181135085 /nfs/dbraw/zinc/13/50/85/181135085.db2.gz SPIHHGAQHHTZQR-LZYBPNLTSA-N 0 0 307.810 2.262 50 30 DEEARN Cn1cc(C(=O)/C=C/c2ccc(N3CCOCC3)c(F)c2)cn1 ZINC000066255965 354706620 /nfs/dbraw/zinc/70/66/20/354706620.db2.gz BQUJTYWIVYWDGL-HWKANZROSA-N 0 0 315.348 2.292 50 30 DEEARN Cc1cc(CON=C(N)c2ccnc(N3CCCCC3)c2)on1 ZINC000064430437 354666685 /nfs/dbraw/zinc/66/66/85/354666685.db2.gz OJZSRQQRNASXOS-UHFFFAOYSA-N 0 0 315.377 2.205 50 30 DEEARN C=CCn1c(N)cc(=O)nc1SCc1ccc([N+](=O)[O-])cc1 ZINC000004783966 181151685 /nfs/dbraw/zinc/15/16/85/181151685.db2.gz JUBIFOWQVFHNRB-UHFFFAOYSA-N 0 0 318.358 2.212 50 30 DEEARN N#Cc1ccc(N2CCC[C@H](NC(=O)c3cccnc3)C2)c(F)c1 ZINC000068530890 354817282 /nfs/dbraw/zinc/81/72/82/354817282.db2.gz KJBGJPNWIPPSSK-HNNXBMFYSA-N 0 0 324.359 2.491 50 30 DEEARN N#CCN1C(=O)C2(OCCCO2)c2c1c(Cl)ccc2Cl ZINC000008046727 283052982 /nfs/dbraw/zinc/05/29/82/283052982.db2.gz OWDAYJJQLPJEHB-UHFFFAOYSA-N 0 0 313.140 2.453 50 30 DEEARN C=CCNC(=O)NC(=O)COc1cccc(Cl)c1Cl ZINC000004821565 181156593 /nfs/dbraw/zinc/15/65/93/181156593.db2.gz PFUVEOOLQVHBDK-UHFFFAOYSA-N 0 0 303.145 2.384 50 30 DEEARN CCC[C@H](C#N)NC(=O)c1cc(I)c[nH]1 ZINC000072285792 354899890 /nfs/dbraw/zinc/89/98/90/354899890.db2.gz YLAJTVJEBXVTDN-MRVPVSSYSA-N 0 0 317.130 2.041 50 30 DEEARN C[C@H](C#N)CNS(=O)(=O)Cc1cccc(C(F)(F)F)c1 ZINC000072307429 354900594 /nfs/dbraw/zinc/90/05/94/354900594.db2.gz GCBNKPJQBOLZPW-SECBINFHSA-N 0 0 306.309 2.284 50 30 DEEARN COC(=O)c1cc(C#N)c(=O)n(CCOC2CCCCCC2)c1 ZINC000069982581 354882658 /nfs/dbraw/zinc/88/26/58/354882658.db2.gz RYLJIQLKOJXMOC-UHFFFAOYSA-N 0 0 318.373 2.246 50 30 DEEARN N#Cc1cnccc1NC(=O)[C@@H]1C[C@]12CCOc1ccccc12 ZINC000408514469 283085712 /nfs/dbraw/zinc/08/57/12/283085712.db2.gz VOYPJHMUZWEYNU-KSSFIOAISA-N 0 0 305.337 2.054 50 30 DEEARN Cc1cc(F)cc(S(=O)(=O)N(C)c2cc(C#N)ccn2)c1 ZINC000390835735 540135177 /nfs/dbraw/zinc/13/51/77/540135177.db2.gz WKHMXSSKLYYPIW-UHFFFAOYSA-N 0 0 305.334 2.226 50 30 DEEARN N#Cc1cc(F)c(N2CCCN(c3ncccn3)CC2)c(F)c1 ZINC000078774450 283096912 /nfs/dbraw/zinc/09/69/12/283096912.db2.gz YBRRCCZFZPTWAE-UHFFFAOYSA-N 0 0 315.327 2.343 50 30 DEEARN C[C@H](O)CC(C)(C)CNC(=O)NCc1ccc(C#N)cc1F ZINC000084636970 355484367 /nfs/dbraw/zinc/48/43/67/355484367.db2.gz MLABPANENXTEPW-NSHDSACASA-N 0 0 307.369 2.294 50 30 DEEARN CC(=O)c1ccc(F)cc1NCC(=O)N[C@@](C)(C#N)C1CC1 ZINC000097371494 355703796 /nfs/dbraw/zinc/70/37/96/355703796.db2.gz GANSZBIAFDDQIW-INIZCTEOSA-N 0 0 303.337 2.249 50 30 DEEARN C#CCOc1ccccc1[C@@H](C)OC(=O)c1ccn(C)c(=O)c1 ZINC000078612897 191895617 /nfs/dbraw/zinc/89/56/17/191895617.db2.gz UNZRNSBJJLSJDT-CYBMUJFWSA-N 0 0 311.337 2.315 50 30 DEEARN C=CCNc1nnc(SCC(=O)N[C@](C)(C#N)C2CC2)s1 ZINC000005784596 181283732 /nfs/dbraw/zinc/28/37/32/181283732.db2.gz KNNWZZHBJFMLST-CYBMUJFWSA-N 0 0 323.447 2.037 50 30 DEEARN Cc1c(C(=O)/C=C/c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000005810831 181285667 /nfs/dbraw/zinc/28/56/67/181285667.db2.gz IOKWXGMNRWVQHX-VAWYXSNFSA-N 0 0 306.321 2.311 50 30 DEEARN Cc1c(C#N)cccc1NC(=O)N1CCNC(=O)[C@@H]1CC(C)C ZINC000188490760 200255182 /nfs/dbraw/zinc/25/51/82/200255182.db2.gz 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Cc1csc(=O)n1CCC(=O)[C@H](C#N)c1ccc(F)cn1 ZINC000096446489 402088835 /nfs/dbraw/zinc/08/88/35/402088835.db2.gz MGXSCVLRQXZWLJ-LLVKDONJSA-N 0 0 305.334 2.019 50 30 DEEARN O=C(Cn1cncn1)Nc1ccccc1C#Cc1ccccc1 ZINC000096445172 402088880 /nfs/dbraw/zinc/08/88/80/402088880.db2.gz MBNPHBLVFGOIAY-UHFFFAOYSA-N 0 0 302.337 2.317 50 30 DEEARN C=CCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1 ZINC000056781033 402090543 /nfs/dbraw/zinc/09/05/43/402090543.db2.gz NDHNJDQUJCAIIQ-NSHDSACASA-N 0 0 322.796 2.281 50 30 DEEARN CCc1oc(C(=O)OC)cc1Cn1ccc(C)c(C#N)c1=O ZINC000097114958 402109511 /nfs/dbraw/zinc/10/95/11/402109511.db2.gz KXDYZUOXVTVIHU-UHFFFAOYSA-N 0 0 300.314 2.019 50 30 DEEARN Cn1nncc1CNc1ncc(Cc2ccc(C#N)cc2)s1 ZINC000097114502 402109516 /nfs/dbraw/zinc/10/95/16/402109516.db2.gz DDMPCHDKWHQZNC-UHFFFAOYSA-N 0 0 310.386 2.346 50 30 DEEARN N#Cc1ccccc1OCCOc1cccc(F)c1C(N)=O ZINC000097115404 402109672 /nfs/dbraw/zinc/10/96/72/402109672.db2.gz VMHUUHPDHFEAGM-UHFFFAOYSA-N 0 0 300.289 2.254 50 30 DEEARN N#CCNC(=O)[C@H](c1cccc(Br)c1)N1CCCC1 ZINC000097212719 402118152 /nfs/dbraw/zinc/11/81/52/402118152.db2.gz OCPZJOAZQPUBLA-ZDUSSCGKSA-N 0 0 322.206 2.226 50 30 DEEARN CCCC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N\OCC ZINC000100319549 402140789 /nfs/dbraw/zinc/14/07/89/402140789.db2.gz WULKMVHJDWOWAT-HSFOFRNISA-N 0 0 311.378 2.153 50 30 DEEARN O=C(Cc1nc2ccc([N+](=O)[O-])cc2oc1=O)c1ccco1 ZINC000100820679 402142543 /nfs/dbraw/zinc/14/25/43/402142543.db2.gz OEGMDRQRMIGJCS-JXMROGBWSA-N 0 0 300.226 2.286 50 30 DEEARN C=CCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH2+]Cc1ccoc1)C2 ZINC000067981922 402181735 /nfs/dbraw/zinc/18/17/35/402181735.db2.gz WCLXNUZZTLEZPO-GFCCVEGCSA-N 0 0 301.346 2.007 50 30 DEEARN CCc1c(C)sc(NC(=O)[C@H]2CC(=O)N(CC)C2)c1C#N ZINC000068677537 402203721 /nfs/dbraw/zinc/20/37/21/402203721.db2.gz OWLBOESXOIWFTA-JTQLQIEISA-N 0 0 305.403 2.298 50 30 DEEARN CNS(=O)(=O)c1cccc(CNc2ccc(C#N)cc2F)c1 ZINC000069489175 402226418 /nfs/dbraw/zinc/22/64/18/402226418.db2.gz IVDNXFJNTPLHJP-UHFFFAOYSA-N 0 0 319.361 2.218 50 30 DEEARN Cc1nc(NC(=O)CNC(=O)c2ccc(C#N)cc2)sc1C ZINC000069569470 402231734 /nfs/dbraw/zinc/23/17/34/402231734.db2.gz GREGGZGYOJYOAL-UHFFFAOYSA-N 0 0 314.370 2.000 50 30 DEEARN COc1ccc(C#N)cc1NC(=O)NCc1ccccc1CO ZINC000069808682 402244853 /nfs/dbraw/zinc/24/48/53/402244853.db2.gz YXTUKUTVCSYPDY-UHFFFAOYSA-N 0 0 311.341 2.381 50 30 DEEARN C[C@H](CC[C@H]1CCCO1)NS(=O)(=O)Cc1cccc(C#N)c1 ZINC000070009214 402254711 /nfs/dbraw/zinc/25/47/11/402254711.db2.gz UVJUHRVCRGLROY-CZUORRHYSA-N 0 0 322.430 2.325 50 30 DEEARN C=C(C)Cn1c2cc(OC)c(OC)cc2c(=O)n(C(C)C)c1=O ZINC000070666246 402262479 /nfs/dbraw/zinc/26/24/79/402262479.db2.gz BQGLBJMHEQGMIA-UHFFFAOYSA-N 0 0 318.373 2.337 50 30 biogenic DEEARN C=C(Br)CNC(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000068952336 402210070 /nfs/dbraw/zinc/21/00/70/402210070.db2.gz ICTXMEAPEJQZJV-UHFFFAOYSA-N 0 0 315.123 2.242 50 30 DEEARN C#Cc1cccc(NC(=O)CN(C)c2nc(C)ccc2C#N)c1 ZINC000195575552 402273500 /nfs/dbraw/zinc/27/35/00/402273500.db2.gz CBFPWFMBPCIJPR-UHFFFAOYSA-N 0 0 304.353 2.318 50 30 DEEARN N#Cc1ccc(F)c(CN2CCN(Cc3cscn3)CC2)c1 ZINC000071826837 402284473 /nfs/dbraw/zinc/28/44/73/402284473.db2.gz RQBWTRKJLAPMJJ-UHFFFAOYSA-N 0 0 316.405 2.472 50 30 DEEARN COC(=O)CN(CC#N)C(=O)/C(C)=C\c1ccc(Cl)cc1 ZINC000221991212 402305806 /nfs/dbraw/zinc/30/58/06/402305806.db2.gz SVMHHGPGBICAFP-LUAWRHEFSA-N 0 0 306.749 2.268 50 30 DEEARN CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1ccc(C#N)cc1 ZINC000222954575 402309055 /nfs/dbraw/zinc/30/90/55/402309055.db2.gz FJJSUYKRRGDLBB-SJORKVTESA-N 0 0 314.385 2.428 50 30 DEEARN C=CCC[C@@H](NC(=O)N1CCS(=O)(=O)CC1)c1ccccc1 ZINC000160369344 402342790 /nfs/dbraw/zinc/34/27/90/402342790.db2.gz MWFKCLYVINLYBN-OAHLLOKOSA-N 0 0 322.430 2.134 50 30 DEEARN C=C(C)CS(=O)(=O)N1CCO[C@H](c2ccc(F)c(C)c2)C1 ZINC000189781785 402558538 /nfs/dbraw/zinc/55/85/38/402558538.db2.gz JMJDHAGKXAAGQT-HNNXBMFYSA-N 0 0 313.394 2.413 50 30 DEEARN C=CCC[C@H](NC(=O)N1C[C@H](C)O[C@H](CO)C1)c1ccccc1 ZINC000189991683 402568916 /nfs/dbraw/zinc/56/89/16/402568916.db2.gz MWKAZXJXJTXUAG-XIRDDKMYSA-N 0 0 318.417 2.485 50 30 DEEARN C#CCN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@H]1CCc2ccccc21 ZINC000249724936 402638991 /nfs/dbraw/zinc/63/89/91/402638991.db2.gz PGLLYIKCIBVCID-ICSRJNTNSA-N 0 0 321.424 2.418 50 30 DEEARN N#C[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@H]1CCOC1 ZINC000252513281 402657850 /nfs/dbraw/zinc/65/78/50/402657850.db2.gz YAHGUALFCUWSCP-QEJZJMRPSA-N 0 0 302.399 2.062 50 30 DEEARN COc1cccc(C=NNS(=O)(=O)c2ccc(C)cc2)c1O ZINC000252632790 402659681 /nfs/dbraw/zinc/65/96/81/402659681.db2.gz VWXIYSANVHVOTF-UHFFFAOYSA-N 0 0 320.370 2.022 50 30 DEEARN Cc1cc(C)n(N=Cc2ccc([N+](=O)[O-])s2)c(=O)c1C#N ZINC000252462984 402653394 /nfs/dbraw/zinc/65/33/94/402653394.db2.gz XZDFMZCSEWFXSF-UHFFFAOYSA-N 0 0 302.315 2.189 50 30 DEEARN COc1ccc(N=Cc2ccc(OCC(N)=O)c(OC)c2)cc1 ZINC000252460365 402653420 /nfs/dbraw/zinc/65/34/20/402653420.db2.gz DVOBVFWUHOBWLA-UHFFFAOYSA-N 0 0 314.341 2.319 50 30 DEEARN CCc1c(C)sc(NC(=O)COCc2ccnn2C)c1C#N ZINC000253416157 402664947 /nfs/dbraw/zinc/66/49/47/402664947.db2.gz CUXRRBBMOBRNNO-UHFFFAOYSA-N 0 0 318.402 2.379 50 30 DEEARN CSc1ccc(C=NOCC(=O)NCC(F)(F)F)cc1 ZINC000254845834 402671597 /nfs/dbraw/zinc/67/15/97/402671597.db2.gz MQFMDAPGOMRNTM-UHFFFAOYSA-N 0 0 306.309 2.438 50 30 DEEARN C[C@@H](C#N)CN(C)c1ncc(Cl)c(N(C)C[C@@H](C)C#N)n1 ZINC000271657054 402881990 /nfs/dbraw/zinc/88/19/90/402881990.db2.gz UBPUNYSAJNJJOX-QWRGUYRKSA-N 0 0 306.801 2.322 50 30 DEEARN N#Cc1ccc(NC[C@@H](O)COc2ccc(F)c(F)c2)cn1 ZINC000301532114 403643488 /nfs/dbraw/zinc/64/34/88/403643488.db2.gz SEDAHWHSJCCRCI-GFCCVEGCSA-N 0 0 305.284 2.083 50 30 DEEARN Cc1cccc(CNC(=O)CN(C)[C@H]2CCC(=O)N(C)C2)c1 ZINC000328596214 404111681 /nfs/dbraw/zinc/11/16/81/404111681.db2.gz XGOSMAPEAFIYFJ-HNNXBMFYSA-N 0 0 303.406 2.004 50 30 DEEARN O=C(N[C@H](c1cccnc1)C1CC1)N1CCOCC(F)(F)C1 ZINC000329630736 404400197 /nfs/dbraw/zinc/40/01/97/404400197.db2.gz VMXZSNQTOAENHS-ZDUSSCGKSA-N 0 0 311.332 2.414 50 30 DEEARN Cc1c(Cl)cc(F)c(NC(=O)NCCOCCO)c1F ZINC000330031648 404532020 /nfs/dbraw/zinc/53/20/20/404532020.db2.gz BWVYYLIOXCSWPA-UHFFFAOYSA-N 0 0 308.712 2.261 50 30 DEEARN N#C[C@H]1CCCN(C(=O)NCc2cc(-c3cccnc3)no2)C1 ZINC000426358318 405354153 /nfs/dbraw/zinc/35/41/53/405354153.db2.gz NDCTUUHYYUQYGV-GFCCVEGCSA-N 0 0 311.345 2.182 50 30 DEEARN N#CC1(c2ccccc2)CCN(C(=O)NCCCCO)CC1 ZINC000426489398 405363857 /nfs/dbraw/zinc/36/38/57/405363857.db2.gz SHDSDNKDHFKXPL-UHFFFAOYSA-N 0 0 301.390 2.026 50 30 DEEARN C=C(C)C[C@H](C)C(=O)N1CCN(CCc2ccncc2)CC1 ZINC000585128397 405874200 /nfs/dbraw/zinc/87/42/00/405874200.db2.gz ADZFIBDRHCIEKD-INIZCTEOSA-N 0 0 301.434 2.371 50 30 DEEARN N#Cc1ccccc1S(=O)(=O)NCc1cncc(C2CC2)c1 ZINC000575606839 406813821 /nfs/dbraw/zinc/81/38/21/406813821.db2.gz ULBFLEYJVBQSOS-UHFFFAOYSA-N 0 0 313.382 2.309 50 30 DEEARN COc1ccc(OC)c(CN2CCN(CCCC#N)CC2)c1 ZINC000048368170 424832688 /nfs/dbraw/zinc/83/26/88/424832688.db2.gz FYYVRVWOILDRHQ-UHFFFAOYSA-N 0 0 303.406 2.125 50 30 DEEARN C[C@H](C#N)CN(C)Cn1nc(-c2ccncc2)n(C)c1=S ZINC000048343164 424832889 /nfs/dbraw/zinc/83/28/89/424832889.db2.gz LSUXCJFSODMODF-LLVKDONJSA-N 0 0 302.407 2.062 50 30 DEEARN NC(=O)c1cccc(NC=CC(=O)c2ccc3c(c2)OCO3)c1 ZINC000044842528 424814014 /nfs/dbraw/zinc/81/40/14/424814014.db2.gz GIVMNVRPEFDDQT-VOTSOKGWSA-N 0 0 310.309 2.323 50 30 DEEARN Cc1ccc(C[C@@H](C#N)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000049597280 424836697 /nfs/dbraw/zinc/83/66/97/424836697.db2.gz JTHXBZZDTQRMQO-KRWDZBQOSA-N 0 0 323.396 2.481 50 30 DEEARN CC(=[NH+]C1CC1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000105683939 424849604 /nfs/dbraw/zinc/84/96/04/424849604.db2.gz DBDQODOJSLQCKB-SXGWCWSVSA-N 0 0 300.318 2.354 50 30 DEEARN CC(C)(COCc1ccccc1)NC(=O)Nc1cccnn1 ZINC000330031938 424907184 /nfs/dbraw/zinc/90/71/84/424907184.db2.gz GKQLHZPPWSVHFD-UHFFFAOYSA-N 0 0 300.362 2.798 50 30 DEEARN CC[C@H](C)n1nc([NH+]=C([O-])N[C@H]2CCc3c[nH]nc3C2)cc1C ZINC000329173805 424903264 /nfs/dbraw/zinc/90/32/64/424903264.db2.gz ASBBKDPDZWGJOL-GWCFXTLKSA-N 0 0 316.409 2.769 50 30 DEEARN N#CCc1c(C#N)c(N)nc(N2CCc3ccccc3C2)c1C#N ZINC000025426721 274916651 /nfs/dbraw/zinc/91/66/51/274916651.db2.gz XKLOCGWEZNGHAF-UHFFFAOYSA-N 0 0 314.352 2.036 50 30 DEEARN C=C(C)C[C@@H](C)C(=O)N1CCOc2ccc(S(C)(=O)=O)cc21 ZINC000186044168 276865327 /nfs/dbraw/zinc/86/53/27/276865327.db2.gz TUHBUXKQIQHNGL-GFCCVEGCSA-N 0 0 323.414 2.418 50 30 DEEARN C=CC[C@H]1N(C(=O)CCC(=O)N2CCOCC2)CCCC1(C)C ZINC000347457149 276910431 /nfs/dbraw/zinc/91/04/31/276910431.db2.gz YNLYSSSXXNNDMU-OAHLLOKOSA-N 0 0 322.449 2.219 50 30 DEEARN Cc1ccc(-c2cc(C(=O)NC3(C#N)CCOCC3)[nH]n2)cc1C ZINC000187034021 280717034 /nfs/dbraw/zinc/71/70/34/280717034.db2.gz CURBLSFBFDBRDH-UHFFFAOYSA-N 0 0 324.384 2.496 50 30 DEEARN Cc1noc(C)c1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 ZINC000005198632 534323828 /nfs/dbraw/zinc/32/38/28/534323828.db2.gz PBHHKSYCNBOSPA-UHFFFAOYSA-N 0 0 319.361 2.133 50 30 DEEARN C=CCOc1cccc(C(=O)N2CCN(C(=O)OCC)CC2)c1 ZINC000004842293 519053773 /nfs/dbraw/zinc/05/37/73/519053773.db2.gz GMLYQCOZGFARFX-UHFFFAOYSA-N 0 0 318.373 2.166 50 30 DEEARN CCOC(=O)c1c(C)[nH]nc1[N-][NH+]=Cc1ccc(N(C)C)cc1 ZINC000033384438 521399643 /nfs/dbraw/zinc/39/96/43/521399643.db2.gz GXSNSXGLYNPSGK-YVLHZVERSA-N 0 0 315.377 2.407 50 30 DEEARN CCCc1nc(CN(CC)C(=O)C2=CC(=O)CC(C)(C)O2)no1 ZINC000055344728 521505002 /nfs/dbraw/zinc/50/50/02/521505002.db2.gz YOVJWYUVIMDITF-UHFFFAOYSA-N 0 0 321.377 2.023 50 30 DEEARN CN(CCC#N)C(=O)COc1nc(-c2ccccc2Cl)no1 ZINC000058299188 522667205 /nfs/dbraw/zinc/66/72/05/522667205.db2.gz VUQWYDNQADSMBN-UHFFFAOYSA-N 0 0 320.736 2.141 50 30 DEEARN COCCCCC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000074674095 523092574 /nfs/dbraw/zinc/09/25/74/523092574.db2.gz UERTUFAOWFSXQS-KRWDZBQOSA-N 0 0 315.417 2.040 50 30 DEEARN COc1ccc(C(=N)NOC(=O)c2ccc(C)cc2)cc1OC ZINC000004977858 523369504 /nfs/dbraw/zinc/36/95/04/523369504.db2.gz FULNMGPFYZPZCD-UHFFFAOYSA-N 0 0 314.341 2.490 50 30 DEEARN N#C[C@@H]1CSCCN1C(=O)c1cc(F)c(F)c(F)c1F ZINC000271712708 534738497 /nfs/dbraw/zinc/73/84/97/534738497.db2.gz JXWASLHWXCILQN-ZCFIWIBFSA-N 0 0 304.268 2.324 50 30 DEEARN COc1ccc(CN(C)CC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000032831885 524003078 /nfs/dbraw/zinc/00/30/78/524003078.db2.gz SOIVXAFRVOIYDH-QGZVFWFLSA-N 0 0 303.406 2.181 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1 ZINC000050206185 524090862 /nfs/dbraw/zinc/09/08/62/524090862.db2.gz OVJICRWKZZKSTK-GRYCIOLGSA-N 0 0 321.174 2.007 50 30 DEEARN C[C@](C#N)(NC(=O)COC(=O)c1cccc(Cl)c1)C1CC1 ZINC000005981025 525135416 /nfs/dbraw/zinc/13/54/16/525135416.db2.gz GCCMIECICHIBHE-OAHLLOKOSA-N 0 0 306.749 2.305 50 30 DEEARN Cc1ccc(-c2noc(CCC(=O)N(C)CCC#N)n2)cc1F ZINC000058265602 525875801 /nfs/dbraw/zinc/87/58/01/525875801.db2.gz ZGQNVIGKIIFOFE-UHFFFAOYSA-N 0 0 316.336 2.489 50 30 DEEARN C[C@H](Oc1cccc(Cl)c1)C(=O)ONC(=N)c1ccncc1 ZINC000004986083 525948297 /nfs/dbraw/zinc/94/82/97/525948297.db2.gz GUOIPCXHSSDZSW-JTQLQIEISA-N 0 0 319.748 2.366 50 30 DEEARN N#CCC[C@H](C#N)CN1CCC(NC(=O)c2ccccc2)CC1 ZINC000025305213 526465154 /nfs/dbraw/zinc/46/51/54/526465154.db2.gz YEROOJFRJCXTGX-OAHLLOKOSA-N 0 0 310.401 2.324 50 30 DEEARN N#CCOc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000018895583 526474932 /nfs/dbraw/zinc/47/49/32/526474932.db2.gz LQEIUUMKTOMLNS-UHFFFAOYSA-N 0 0 313.338 2.261 50 30 DEEARN C=CCNC(=S)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000007659508 526662166 /nfs/dbraw/zinc/66/21/66/526662166.db2.gz ZGICFCUPRBTAQD-CQSZACIVSA-N 0 0 306.431 2.434 50 30 DEEARN CC(C)(C)[C@@](C)(C#N)NC(=O)C1CN(C(=O)C2CCCCC2)C1 ZINC000331974996 526686254 /nfs/dbraw/zinc/68/62/54/526686254.db2.gz NLZFKSPPGWJFLQ-GOSISDBHSA-N 0 0 319.449 2.470 50 30 DEEARN N=C(NOC(=O)Cc1cccs1)c1cccc([N+](=O)[O-])c1 ZINC000013153840 526808635 /nfs/dbraw/zinc/80/86/35/526808635.db2.gz VEVNBVSNLIZRGS-UHFFFAOYSA-N 0 0 305.315 2.063 50 30 DEEARN C#CCN(CC(=O)N(C)Cc1ccccc1C)CC(F)(F)F ZINC000095446689 526882503 /nfs/dbraw/zinc/88/25/03/526882503.db2.gz NHAIWHBAGDAFLN-UHFFFAOYSA-N 0 0 312.335 2.451 50 30 DEEARN C=CCN1CCN(Cc2cccn2-c2ccccn2)CCC1=O ZINC000011913351 635887801 /nfs/dbraw/zinc/88/78/01/635887801.db2.gz JIYNOOBUJPRXNN-UHFFFAOYSA-N 0 0 310.401 2.093 50 30 DEEARN Nc1ncnc(N=NCc2c(O)ccc3ccccc32)c1[N+](=O)[O-] ZINC000263628883 640463169 /nfs/dbraw/zinc/46/31/69/640463169.db2.gz DONNLSITUBUQQE-UHFFFAOYSA-N 0 0 324.300 2.272 50 30 DEEARN N#CCN(C(=O)CSC[C@@H]1CCCCO1)c1ccccn1 ZINC000585125219 790318689 /nfs/dbraw/zinc/31/86/89/790318689.db2.gz KRGXLKRUXLXGHP-ZDUSSCGKSA-N 0 0 305.403 2.240 50 30 DEEARN C=C(C)C[C@@H](C)C(=O)N[C@H](Cc1ccccc1O)C(=O)OC ZINC000585128099 790322811 /nfs/dbraw/zinc/32/28/11/790322811.db2.gz RSPOWAHPBMMEES-TZMCWYRMSA-N 0 0 305.374 2.195 50 30 DEEARN CO[C@@H](C)CS(=O)(=O)N(c1cccc(C#N)c1)C1CCC1 ZINC000585129523 790325205 /nfs/dbraw/zinc/32/52/05/790325205.db2.gz MPQMKRBVXDXBSK-LBPRGKRZSA-N 0 0 308.403 2.282 50 30 DEEARN N#C[C@@]1(c2ccccn2)CCCN(C(=O)[C@@H](O)c2ccccc2)C1 ZINC000585113395 789701140 /nfs/dbraw/zinc/70/11/40/789701140.db2.gz ZGURXWUGJXQEBE-HKUYNNGSSA-N 0 0 321.380 2.199 50 30 DEEARN C#CCCC1(CCC(=O)Nc2cnn(C[C@H]3CCCO3)c2)N=N1 ZINC000952879925 792794626 /nfs/dbraw/zinc/79/46/26/792794626.db2.gz CHDNCZRWEAMYFJ-CQSZACIVSA-N 0 0 315.377 2.356 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@@H](c3nc(C)no3)C2)N=N1 ZINC000952882403 792796857 /nfs/dbraw/zinc/79/68/57/792796857.db2.gz VIYXKSFTUHOZBB-CYBMUJFWSA-N 0 0 315.377 2.440 50 30 DEEARN CN(Cc1cc(-c2ccccn2)no1)C(=O)c1cc(C#N)c[nH]1 ZINC000952978042 792841739 /nfs/dbraw/zinc/84/17/39/792841739.db2.gz PNLFBCOMHCNKDS-UHFFFAOYSA-N 0 0 307.313 2.209 50 30 DEEARN COc1cn(C)nc1[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000952992486 792855521 /nfs/dbraw/zinc/85/55/21/792855521.db2.gz GDIUTWHGLFZAFO-SECBINFHSA-N 0 0 301.306 2.382 50 30 DEEARN C[C@H](CNC(=O)NCc1cc(C#N)ccc1F)Cn1cccn1 ZINC000078940492 185132624 /nfs/dbraw/zinc/13/26/24/185132624.db2.gz ZUJZFEFWDRQUFT-GFCCVEGCSA-N 0 0 315.352 2.029 50 30 DEEARN N#CCCN(CC(F)(F)F)C(=O)Cn1ncc2ccccc21 ZINC000079013957 185146616 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185364392 /nfs/dbraw/zinc/36/43/92/185364392.db2.gz ZSCCYBJSQOMPCA-UHFFFAOYSA-N 0 0 305.353 2.036 50 30 DEEARN CCN(C(=O)COc1c(C)nn(C)c1C)c1ccc(C#N)cc1 ZINC000095435355 185364696 /nfs/dbraw/zinc/36/46/96/185364696.db2.gz CIQMMOCUPQWDGW-UHFFFAOYSA-N 0 0 312.373 2.341 50 30 DEEARN C[C@](C#N)(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CC1 ZINC000083862111 539390889 /nfs/dbraw/zinc/39/08/89/539390889.db2.gz DMZHUDKGWGKFDP-MRXNPFEDSA-N 0 0 320.776 2.462 50 30 DEEARN C=CCNC(=O)c1nc(-c2ccc(N3CCCCC3)nc2)no1 ZINC000064758161 190704717 /nfs/dbraw/zinc/70/47/17/190704717.db2.gz XBLWOHRJLFWOCY-UHFFFAOYSA-N 0 0 313.361 2.038 50 30 DEEARN CC(C)c1n[nH]c(=S)n1CCNC(=O)C1(C#N)CCCC1 ZINC000080448104 192159140 /nfs/dbraw/zinc/15/91/40/192159140.db2.gz XBEDKRDNOWFNDX-UHFFFAOYSA-N 0 0 307.423 2.264 50 30 DEEARN C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)Cc1cccnc1 ZINC000071903631 191032761 /nfs/dbraw/zinc/03/27/61/191032761.db2.gz NXUMWFAWJCJAEA-UHFFFAOYSA-N 0 0 322.412 2.086 50 30 DEEARN N#Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1 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N#Cc1ccc(N2C[C@H]3OCCN(Cc4ccccc4)[C@H]3C2)cn1 ZINC000097227889 355703099 /nfs/dbraw/zinc/70/30/99/355703099.db2.gz RJZSRDZBPSAUAN-RBUKOAKNSA-N 0 0 320.396 2.043 50 30 DEEARN CCOc1cc(C(=O)NCC(C)(C)C#N)c([N+](=O)[O-])cc1OC ZINC000170593814 355986647 /nfs/dbraw/zinc/98/66/47/355986647.db2.gz FMJIWDZRCYCFHI-UHFFFAOYSA-N 0 0 321.333 2.282 50 30 DEEARN C[C@]1(c2cc(F)cc(F)c2)NC(=O)N(CCCCC#N)C1=O ZINC000160471441 355965339 /nfs/dbraw/zinc/96/53/39/355965339.db2.gz BJGQGAWDJIIYBA-OAHLLOKOSA-N 0 0 307.300 2.426 50 30 DEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCC1 ZINC000005507453 181251267 /nfs/dbraw/zinc/25/12/67/181251267.db2.gz FIZUFHXDNSYLKB-UHFFFAOYSA-N 0 0 308.359 2.222 50 30 DEEARN COc1ccccc1[C@@H](C#N)NC(=O)[C@H](O)C1CCCCC1 ZINC000225478856 356276471 /nfs/dbraw/zinc/27/64/71/356276471.db2.gz SEEHVWYVXIGLTE-GDBMZVCRSA-N 0 0 302.374 2.317 50 30 DEEARN N#Cc1ccsc1NC(=O)COC(=O)Cc1cccs1 ZINC000005786440 181283736 /nfs/dbraw/zinc/28/37/36/181283736.db2.gz ZHTIMIYNMFPHPW-UHFFFAOYSA-N 0 0 306.368 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/nfs/dbraw/zinc/05/31/13/182053113.db2.gz WIBCFSITHPYDQO-CYBMUJFWSA-N 0 0 322.430 2.166 50 30 DEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(C)CC2)cc1 ZINC000016606785 182053409 /nfs/dbraw/zinc/05/34/09/182053409.db2.gz MJOFXWLAQVXRRX-UHFFFAOYSA-N 0 0 322.430 2.023 50 30 DEEARN COc1cc(C#N)ccc1OCc1cc(=O)n2cc(C)ccc2n1 ZINC000018260151 182100973 /nfs/dbraw/zinc/10/09/73/182100973.db2.gz HMMDIVBAASRKNQ-UHFFFAOYSA-N 0 0 321.336 2.462 50 30 DEEARN Cc1cccc(OCCNC(=O)CNc2cccc(C#N)c2)c1 ZINC000024040469 182373672 /nfs/dbraw/zinc/37/36/72/182373672.db2.gz WGRFMLGSXRFNGP-UHFFFAOYSA-N 0 0 309.369 2.474 50 30 DEEARN N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1 ZINC000042136886 183233594 /nfs/dbraw/zinc/23/35/94/183233594.db2.gz ZVQGELBWXZTPTQ-UHFFFAOYSA-N 0 0 319.361 2.325 50 30 DEEARN CS(=O)(=O)N(Cc1ccccc1C#N)c1ccc(C#N)cc1 ZINC000054251447 183930576 /nfs/dbraw/zinc/93/05/76/183930576.db2.gz HPPJKWHXVNZWIE-UHFFFAOYSA-N 0 0 311.366 2.396 50 30 DEEARN N#Cc1cc(NCC(=O)NC2CC2)ccc1OCC(F)(F)F ZINC000055849874 183998461 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ZINC000069652936 184831810 /nfs/dbraw/zinc/83/18/10/184831810.db2.gz MIMKKCZMJNNMQQ-UHFFFAOYSA-N 0 0 308.301 2.258 50 30 DEEARN Cc1ccsc1/C=N/CCc1ccc(S(N)(=O)=O)cc1 ZINC000003191905 401722635 /nfs/dbraw/zinc/72/26/35/401722635.db2.gz PPMDEDHYCDYTAV-MHWRWJLKSA-N 0 0 308.428 2.366 50 30 DEEARN O=C1Nc2ccccc2/C1=N/NC(=S)N1CCCCCC1 ZINC000003593162 401724572 /nfs/dbraw/zinc/72/45/72/401724572.db2.gz HCKBGIKKVFWEOC-UHFFFAOYSA-N 0 0 302.403 2.093 50 30 DEEARN COc1ccc(CC(=O)ONC(=N)c2ccccc2)cc1OC ZINC000005101088 401729034 /nfs/dbraw/zinc/72/90/34/401729034.db2.gz RJAAOYYIBUKMRE-UHFFFAOYSA-N 0 0 314.341 2.110 50 30 DEEARN CC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2[C@@H]1c1ccco1 ZINC000005347997 401729756 /nfs/dbraw/zinc/72/97/56/401729756.db2.gz IXUYGVZKBHWTFD-CYBMUJFWSA-N 0 0 310.313 2.413 50 30 DEEARN CCN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\n1cnnc1 ZINC000005598027 401730182 /nfs/dbraw/zinc/73/01/82/401730182.db2.gz XMVJLACMAQTAHB-NSIGFGTQSA-N 0 0 317.349 2.173 50 30 DEEARN N#Cc1ccc(Cc2nn3c([nH]2)c2ccccc2nc3=O)cc1 ZINC000008156625 401748978 /nfs/dbraw/zinc/74/89/78/401748978.db2.gz SIRWWUOKCVCCDA-UHFFFAOYSA-N 0 0 301.309 2.033 50 30 DEEARN CCCSc1nnc(NN=Cc2cccc(OC)c2O)[nH]1 ZINC000007262856 401738522 /nfs/dbraw/zinc/73/85/22/401738522.db2.gz WOPIOHTZVDKVPY-RIYZIHGNSA-N 0 0 307.379 2.467 50 30 DEEARN COc1ccc(/C=N/N=C2/C(=O)Nc3ccccc32)cc1OC ZINC000000032062 401687339 /nfs/dbraw/zinc/68/73/39/401687339.db2.gz NEZUTODPOPVNMY-VCHYOVAHSA-N 0 0 309.325 2.479 50 30 DEEARN CN(/N=C/c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000000076718 401687783 /nfs/dbraw/zinc/68/77/83/401687783.db2.gz STGVPUCUSTVDHN-LICLKQGHSA-N 0 0 317.345 2.241 50 30 DEEARN CCN(CC)S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N ZINC000000118991 401688218 /nfs/dbraw/zinc/68/82/18/401688218.db2.gz XTTHZCOTZSUDQZ-UHFFFAOYSA-N 0 0 301.799 2.254 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(F)cc1 ZINC000000381159 401696056 /nfs/dbraw/zinc/69/60/56/401696056.db2.gz BLHYSNPAYNPXQX-DZGCQCFKSA-N 0 0 319.332 2.289 50 30 DEEARN C=CCO[C@H](C)C(=O)NC[C@@H](c1c(F)cccc1F)N(C)C ZINC000071908875 401696243 /nfs/dbraw/zinc/69/62/43/401696243.db2.gz YZXWDCNIXYOFEZ-RISCZKNCSA-N 0 0 312.360 2.275 50 30 DEEARN O=C(/C=C/c1csnn1)c1c(F)cccc1N1CCOCC1 ZINC000071921873 401697901 /nfs/dbraw/zinc/69/79/01/401697901.db2.gz XBTKEXFLIPSXQL-SNAWJCMRSA-N 0 0 319.361 2.410 50 30 DEEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1O ZINC000000571767 401701616 /nfs/dbraw/zinc/70/16/16/401701616.db2.gz UHKUPSKXAJZQJP-MHWRWJLKSA-N 0 0 320.370 2.022 50 30 DEEARN C#CCNC(=O)c1ccc(N[C@@H](CCO)c2cccs2)nc1 ZINC000072293837 401707117 /nfs/dbraw/zinc/70/71/17/401707117.db2.gz PQJITBDLIWLAJY-ZDUSSCGKSA-N 0 0 315.398 2.042 50 30 DEEARN C=CCc1cccc2cc(C(=O)NCc3cnn(C)c3)c(=O)oc21 ZINC000001459672 401707939 /nfs/dbraw/zinc/70/79/39/401707939.db2.gz RBELOIVCOQXEHP-UHFFFAOYSA-N 0 0 323.352 2.185 50 30 DEEARN CN(Cc1ccccc1)c1ccccc1NCC(=O)NCC#N ZINC000072312473 401708931 /nfs/dbraw/zinc/70/89/31/401708931.db2.gz NKBNUSVJZZUHSU-UHFFFAOYSA-N 0 0 308.385 2.375 50 30 DEEARN N#C[C@@H](NC(=O)c1nccn2ccnc12)c1cccc(Cl)c1 ZINC000073310142 401717510 /nfs/dbraw/zinc/71/75/10/401717510.db2.gz RZKIFEACZVRBDB-GFCCVEGCSA-N 0 0 311.732 2.377 50 30 DEEARN COc1ccc(-c2nnn(Cc3ccc(C#N)cc3)n2)cc1OC ZINC000008316445 401751654 /nfs/dbraw/zinc/75/16/54/401751654.db2.gz GXNHLPKRRDNRFI-UHFFFAOYSA-N 0 0 321.340 2.277 50 30 DEEARN CC(C)CN(CCC#N)C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000008327634 401751815 /nfs/dbraw/zinc/75/18/15/401751815.db2.gz NEOQCNUIPBABBJ-QGZVFWFLSA-N 0 0 315.417 2.364 50 30 DEEARN N#Cc1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1 ZINC000009157665 401759723 /nfs/dbraw/zinc/75/97/23/401759723.db2.gz LFUOPBCTECTZHD-UHFFFAOYSA-N 0 0 313.382 2.307 50 30 DEEARN O=C1CC(c2cccs2)CC(=O)C1=C1N[C@@H]2CCCC[C@H]2N1 ZINC000009287761 401761074 /nfs/dbraw/zinc/76/10/74/401761074.db2.gz ZYTFFIBJHUTQML-VXGBXAGGSA-N 0 0 316.426 2.479 50 30 DEEARN N#Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2=O)cc1 ZINC000075521197 401761478 /nfs/dbraw/zinc/76/14/78/401761478.db2.gz OSCCUGGECIYZPG-MRXNPFEDSA-N 0 0 323.327 2.233 50 30 DEEARN COC(=O)c1ccccc1NCC(=O)Nc1ccc(C#N)cc1 ZINC000009647836 401765183 /nfs/dbraw/zinc/76/51/83/401765183.db2.gz KJOJHVDRLOXXGG-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN C=CCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1 ZINC000012343776 401784168 /nfs/dbraw/zinc/78/41/68/401784168.db2.gz YTKBVIBDFYMBFD-SDNWHVSQSA-N 0 0 314.316 2.492 50 30 DEEARN Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1-c1ccccc1 ZINC000012639593 401789751 /nfs/dbraw/zinc/78/97/51/401789751.db2.gz YEDBOXZHTUQLOE-UHFFFAOYSA-N 0 0 305.341 2.440 50 30 DEEARN C[C@H](Sc1nc[nH]n1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012975917 401794982 /nfs/dbraw/zinc/79/49/82/401794982.db2.gz WMLTVFBMCFRJPS-ZETCQYMHSA-N 0 0 307.766 2.449 50 30 DEEARN C[C@@H]1CN(C(C)(C)CNC(=O)c2cccc(C#N)c2)C[C@@H](C)O1 ZINC000021049518 401824910 /nfs/dbraw/zinc/82/49/10/401824910.db2.gz KVUBJSVBQVXDBC-ZIAGYGMSSA-N 0 0 315.417 2.176 50 30 DEEARN N#Cc1ccccc1NC(=O)CCSc1nnnn1C1CC1 ZINC000023198259 401828095 /nfs/dbraw/zinc/82/80/95/401828095.db2.gz YGDCKFNOAQAAOH-UHFFFAOYSA-N 0 0 314.374 2.001 50 30 DEEARN Cc1nc(CN2CCN(c3cc(Cl)ccc3C#N)CC2)no1 ZINC000078251562 401844074 /nfs/dbraw/zinc/84/40/74/401844074.db2.gz VBRUHKSBROJIMR-UHFFFAOYSA-N 0 0 317.780 2.225 50 30 DEEARN Cc1nc(CCNC(=O)[C@H](C)Oc2ccccc2C#N)cs1 ZINC000029785080 401859013 /nfs/dbraw/zinc/85/90/13/401859013.db2.gz NEGAPVWNXRQVLM-NSHDSACASA-N 0 0 315.398 2.449 50 30 DEEARN COC(=O)[C@@H]1CCCC2(CCCCC2)[C@@H]1OS(C)(=O)=O ZINC000043198760 401937289 /nfs/dbraw/zinc/93/72/89/401937289.db2.gz YVMVFYORVWQILZ-VXGBXAGGSA-N 0 0 304.408 2.255 50 30 DEEARN Cc1cc(NCCOc2ccc(C#N)cc2)ccc1-n1cnnn1 ZINC000032770475 401882771 /nfs/dbraw/zinc/88/27/71/401882771.db2.gz RPFFREMVHBJYRJ-UHFFFAOYSA-N 0 0 320.356 2.333 50 30 DEEARN N#Cc1nc(CF)oc1N1CCN(c2ccc(F)cc2)CC1 ZINC000035681912 401900762 /nfs/dbraw/zinc/90/07/62/401900762.db2.gz HWSISNBDGVILRC-UHFFFAOYSA-N 0 0 304.300 2.481 50 30 DEEARN N#Cc1cccc(NC(=O)N(CCCO)Cc2cccnc2)c1 ZINC000089780537 401962623 /nfs/dbraw/zinc/96/26/23/401962623.db2.gz NXOJWJSUTNFMEY-UHFFFAOYSA-N 0 0 310.357 2.370 50 30 DEEARN CS[C@@H](C)CC(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000089894566 401971556 /nfs/dbraw/zinc/97/15/56/401971556.db2.gz DFSXYRQXTJMACH-NWDGAFQWSA-N 0 0 312.435 2.402 50 30 DEEARN C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc2c(c1)NC(=O)CO2 ZINC000089905103 401972378 /nfs/dbraw/zinc/97/23/78/401972378.db2.gz SNGKBXDPTCRBNW-NSHDSACASA-N 0 0 321.336 2.380 50 30 DEEARN C=CCNC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1 ZINC000048149102 401995046 /nfs/dbraw/zinc/99/50/46/401995046.db2.gz WIOUGHSPSWKUIE-UHFFFAOYSA-N 0 0 310.357 2.319 50 30 DEEARN C=C[C@@H](OCc1ccc(OC)cc1)[C@@]1(CO)COC(C)(C)O1 ZINC000043763045 401939400 /nfs/dbraw/zinc/93/94/00/401939400.db2.gz KONHYGJIRCESTI-NVXWUHKLSA-N 0 0 308.374 2.280 50 30 DEEARN CCS[C@H](C)c1noc(Cn2c(C)nc(C#N)c2C#N)n1 ZINC000135485065 401941432 /nfs/dbraw/zinc/94/14/32/401941432.db2.gz BGZOHXGJAXJXEZ-MRVPVSSYSA-N 0 0 302.363 2.180 50 30 DEEARN N#C[C@@H](NC(=O)COc1ccccc1O)c1ccc(F)cc1F ZINC000095430560 402033246 /nfs/dbraw/zinc/03/32/46/402033246.db2.gz SKFGEXBYAOUJHR-CYBMUJFWSA-N 0 0 318.279 2.430 50 30 DEEARN CN(Cc1ccc(C#N)cc1F)[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000095962963 402037231 /nfs/dbraw/zinc/03/72/31/402037231.db2.gz GKQFRCBZTOKBFM-CVEARBPZSA-N 0 0 324.421 2.485 50 30 DEEARN N#Cc1ccnc(NCc2ccc(F)c(CO)c2)c1[N+](=O)[O-] ZINC000095973101 402039869 /nfs/dbraw/zinc/03/98/69/402039869.db2.gz YZSGTMPQSIHROE-UHFFFAOYSA-N 0 0 302.265 2.105 50 30 DEEARN CCN(CC)c1ccc(C(=O)NC2(C#N)CCOCC2)cc1 ZINC000095992078 402043731 /nfs/dbraw/zinc/04/37/31/402043731.db2.gz GCWJQINIRHDERT-UHFFFAOYSA-N 0 0 301.390 2.335 50 30 DEEARN C=CC1CCN(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096001961 402045283 /nfs/dbraw/zinc/04/52/83/402045283.db2.gz RDXCUFBYJKKWRG-UHFFFAOYSA-N 0 0 324.402 2.365 50 30 DEEARN C[C@H](CC#N)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000053611427 402057846 /nfs/dbraw/zinc/05/78/46/402057846.db2.gz LUGYWMVKFMIGEK-CYBMUJFWSA-N 0 0 321.808 2.165 50 30 DEEARN O=C(CCn1cncn1)N(CC#Cc1ccccc1)C1CCCC1 ZINC000055054560 402074979 /nfs/dbraw/zinc/07/49/79/402074979.db2.gz YJRYGRNORJMHNF-UHFFFAOYSA-N 0 0 322.412 2.491 50 30 DEEARN Cn1cc(C(=O)/C=C\c2ccc(N3CCOCC3)c(F)c2)cn1 ZINC000096298193 402076890 /nfs/dbraw/zinc/07/68/90/402076890.db2.gz BQUJTYWIVYWDGL-HYXAFXHYSA-N 0 0 315.348 2.292 50 30 DEEARN N#CC1(NC(=O)COc2ccc3ccccc3c2)CCOCC1 ZINC000096406410 402078778 /nfs/dbraw/zinc/07/87/78/402078778.db2.gz UGSKNKMLFMLRKM-UHFFFAOYSA-N 0 0 310.353 2.408 50 30 DEEARN CCn1cc(S(=O)(=O)N(CCC#N)c2ccc(F)cc2)cn1 ZINC000096411178 402079803 /nfs/dbraw/zinc/07/98/03/402079803.db2.gz FCOIXUUIILSCEJ-UHFFFAOYSA-N 0 0 322.365 2.151 50 30 DEEARN N#Cc1cc(N2CCC[C@@H](N3CCNC3=O)C2)nc2ccccc12 ZINC000096412857 402080455 /nfs/dbraw/zinc/08/04/55/402080455.db2.gz BUKAXAVEWFHPIR-CQSZACIVSA-N 0 0 321.384 2.100 50 30 DEEARN COc1cccc(-c2noc([C@H](C)NC(=O)C(C)(C)C#N)n2)c1 ZINC000096432740 402085651 /nfs/dbraw/zinc/08/56/51/402085651.db2.gz MJFGUOQJJBSXCA-JTQLQIEISA-N 0 0 314.345 2.472 50 30 DEEARN CC[C@](C)(C#N)NC(=O)Cc1c(C)nn(CC(F)(F)F)c1C ZINC000096486780 402095269 /nfs/dbraw/zinc/09/52/69/402095269.db2.gz QPNMXSXJJFYRAD-CYBMUJFWSA-N 0 0 316.327 2.413 50 30 DEEARN C=CCCS(=O)(=O)NCc1cc(Cl)cc2c1OCC2 ZINC000096502887 402098021 /nfs/dbraw/zinc/09/80/21/402098021.db2.gz AKLQEGPZSDYUFJ-UHFFFAOYSA-N 0 0 301.795 2.270 50 30 DEEARN Cn1ncc2c1CC/C(=C\c1ccc(N3CCOCC3)cc1)C2=O ZINC000058175680 402098709 /nfs/dbraw/zinc/09/87/09/402098709.db2.gz PYOCYUACFFGSKE-NTCAYCPXSA-N 0 0 323.396 2.469 50 30 DEEARN N#C[C@@H](CN1CCN(c2ccccc2)CC1)[C@H](O)c1ccccn1 ZINC000058159416 402099199 /nfs/dbraw/zinc/09/91/99/402099199.db2.gz KDVIJIWVUCGIDE-LPHOPBHVSA-N 0 0 322.412 2.077 50 30 DEEARN N#Cc1cc(Br)ccc1N1CCC[C@H](CC(N)=O)C1 ZINC000097083900 402105357 /nfs/dbraw/zinc/10/53/57/402105357.db2.gz LDONCQSPQFPFGH-SNVBAGLBSA-N 0 0 322.206 2.413 50 30 DEEARN N#Cc1c(NCCc2cn3c(n2)CCCC3)nc2ccccn12 ZINC000097104437 402107917 /nfs/dbraw/zinc/10/79/17/402107917.db2.gz HTLJXDSZZHLJHJ-UHFFFAOYSA-N 0 0 306.373 2.393 50 30 DEEARN CNC(=O)[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000097145238 402111441 /nfs/dbraw/zinc/11/14/41/402111441.db2.gz WASCESBQHWBADR-OLZOCXBDSA-N 0 0 302.334 2.183 50 30 DEEARN Cc1ncc(C(=O)NCCNc2cccc(F)c2C#N)s1 ZINC000063506216 402113099 /nfs/dbraw/zinc/11/30/99/402113099.db2.gz IEFWXIPNMFAGHK-UHFFFAOYSA-N 0 0 304.350 2.304 50 30 DEEARN CN(CC(C)(CO)CO)c1cc(C#N)ccc1C(F)(F)F ZINC000097163626 402113326 /nfs/dbraw/zinc/11/33/26/402113326.db2.gz NINUHKSJCLQEGE-UHFFFAOYSA-N 0 0 302.296 2.004 50 30 DEEARN COc1ncnc2c1CN(CCCOc1ccc(C#N)cc1)CC2 ZINC000097201799 402116858 /nfs/dbraw/zinc/11/68/58/402116858.db2.gz VJZVVEBQJJUTLX-UHFFFAOYSA-N 0 0 324.384 2.184 50 30 DEEARN CN(C)C(=O)NCCNc1cc(C#N)c2cc(Cl)ccc2n1 ZINC000097237801 402119665 /nfs/dbraw/zinc/11/96/65/402119665.db2.gz SDXGZAJTAMMAKC-UHFFFAOYSA-N 0 0 317.780 2.443 50 30 DEEARN CC(C)(C)c1cc(CN2CCN(c3ncccc3C#N)CC2)[nH]n1 ZINC000065372957 402124116 /nfs/dbraw/zinc/12/41/16/402124116.db2.gz XQIRZASBUSGHIE-UHFFFAOYSA-N 0 0 324.432 2.296 50 30 DEEARN CC(C)(C)NC(=O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 ZINC000103262178 402183465 /nfs/dbraw/zinc/18/34/65/402183465.db2.gz SJGJFVUIWVNDIL-UHFFFAOYSA-N 0 0 317.776 2.441 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)CCc1nc(C)c(-c2ccccc2)o1 ZINC000102762956 402171543 /nfs/dbraw/zinc/17/15/43/402171543.db2.gz WSQGHOIQFJLNAC-CYBMUJFWSA-N 0 0 311.341 2.038 50 30 DEEARN N#Cc1ccc(N2CCC[C@@H](C3OCCO3)C2)c([N+](=O)[O-])c1 ZINC000069420321 402223039 /nfs/dbraw/zinc/22/30/39/402223039.db2.gz ZOWJDVLEDRQZHJ-GFCCVEGCSA-N 0 0 303.318 2.056 50 30 DEEARN CC(C)N(CCC#N)C(=O)CCn1c2ccccc2oc1=O ZINC000069451877 402224110 /nfs/dbraw/zinc/22/41/10/402224110.db2.gz DYNGKGKMHUAEHJ-UHFFFAOYSA-N 0 0 301.346 2.135 50 30 DEEARN CCOc1ccc(Cl)c(C(=O)N[C@@]2(C#N)CCSC2)n1 ZINC000069464463 402225251 /nfs/dbraw/zinc/22/52/51/402225251.db2.gz ICOISOMNCYOLLH-CYBMUJFWSA-N 0 0 311.794 2.263 50 30 DEEARN COc1ccc([C@@H](CO)NC(=O)Nc2cccc(C#N)c2)cc1 ZINC000069557346 402230560 /nfs/dbraw/zinc/23/05/60/402230560.db2.gz VMXZINXXRLURRZ-MRXNPFEDSA-N 0 0 311.341 2.422 50 30 DEEARN C#CCOc1ccccc1CN(C)[C@@H](C)C(=O)N1CCCC1 ZINC000069629321 402236017 /nfs/dbraw/zinc/23/60/17/402236017.db2.gz WDNMJCSCKOEOQE-HNNXBMFYSA-N 0 0 300.402 2.141 50 30 DEEARN Cn1cc(CCC(=O)N[C@H](C#N)c2cccc(Cl)c2)cn1 ZINC000069744578 402242460 /nfs/dbraw/zinc/24/24/60/402242460.db2.gz ZFAPZZDFWUKZAA-CQSZACIVSA-N 0 0 302.765 2.387 50 30 DEEARN Cc1cc(C)n(C[C@@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)n1 ZINC000069924816 402251779 /nfs/dbraw/zinc/25/17/79/402251779.db2.gz JKPLPLZLLCHFRS-INIZCTEOSA-N 0 0 323.400 2.380 50 30 DEEARN CC[C@H](NC(=O)c1cccc(C#CC(C)(C)O)c1)C1CC(O)C1 ZINC000222739705 402308431 /nfs/dbraw/zinc/30/84/31/402308431.db2.gz CTBUQPNCCYXHDA-JCYILVPMSA-N 0 0 315.413 2.088 50 30 DEEARN N#Cc1nccnc1O[C@H]1CCCN(C(=O)/C=C/c2ccco2)C1 ZINC000225479054 402319024 /nfs/dbraw/zinc/31/90/24/402319024.db2.gz NJFNZIYJZUUAHQ-GJBLVYBDSA-N 0 0 324.340 2.024 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)N[C@H](C)CNc2ccccc2)c1 ZINC000189622094 402548219 /nfs/dbraw/zinc/54/82/19/402548219.db2.gz DEPVECAHMIXWPJ-CQSZACIVSA-N 0 0 321.380 2.223 50 30 DEEARN Cc1cc(C)c(N2CC[C@H](NC(=O)C(C)(C)C#N)C2=O)c(C)c1 ZINC000189930414 402567808 /nfs/dbraw/zinc/56/78/08/402567808.db2.gz WQWPUPNFDDKCLP-AWEZNQCLSA-N 0 0 313.401 2.383 50 30 DEEARN COC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1c1ccccn1 ZINC000253409000 402664117 /nfs/dbraw/zinc/66/41/17/402664117.db2.gz LHNQNNSWEXCGMM-DLBZAZTESA-N 0 0 321.380 2.455 50 30 DEEARN CCO[C@@H]1C[C@@](O)(CNC(=O)C2(C#N)CCCCC2)C1(C)C ZINC000191735639 402689526 /nfs/dbraw/zinc/68/95/26/402689526.db2.gz HIULHPGZDRPOKB-CXAGYDPISA-N 0 0 308.422 2.143 50 30 DEEARN CC[C@@H]1[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N ZINC000585114915 405868477 /nfs/dbraw/zinc/86/84/77/405868477.db2.gz FGMCUOHQZRAKKJ-ZWNOBZJWSA-N 0 0 323.374 2.276 50 30 DEEARN COc1ccc(S(=O)(=O)N[C@]2(C#N)CCC[C@@H](C)C2)cc1 ZINC000130547240 196089564 /nfs/dbraw/zinc/08/95/64/196089564.db2.gz VDPUEEDXELYTGH-IUODEOHRSA-N 0 0 308.403 2.446 50 30 DEEARN CC(C)CNC(=O)[C@@H](C#N)C(=O)C[C@H]1OCCc2ccccc21 ZINC000101162107 424846555 /nfs/dbraw/zinc/84/65/55/424846555.db2.gz WLENWNPGCSOTLV-DOTOQJQBSA-N 0 0 314.385 2.172 50 30 DEEARN CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc(C#N)c(C)n1 ZINC000103259533 424848668 /nfs/dbraw/zinc/84/86/68/424848668.db2.gz OCHPIQHJLMHLOW-MRXNPFEDSA-N 0 0 318.336 2.483 50 30 DEEARN C(#C[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1cccnc1 ZINC000096130498 275388719 /nfs/dbraw/zinc/38/87/19/275388719.db2.gz PVCZTOGLOKHJCS-QGZVFWFLSA-N 0 0 322.364 2.235 50 30 DEEARN C=C(C)CN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000032402649 518598888 /nfs/dbraw/zinc/59/88/88/518598888.db2.gz OXAYGXFBFFSZEM-UHFFFAOYSA-N 0 0 314.363 2.190 50 30 DEEARN C=CCN(Cc1ccccc1F)C(=O)COC[C@H]1CCOC1 ZINC000070039308 518786072 /nfs/dbraw/zinc/78/60/72/518786072.db2.gz FXBSDSHSELQPKD-AWEZNQCLSA-N 0 0 307.365 2.393 50 30 DEEARN C=CCN1CCN(C(=O)[C@@H](C)Oc2cccc(C)c2C)CC1 ZINC000020417924 518863999 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525044892 /nfs/dbraw/zinc/04/48/92/525044892.db2.gz PRYWCIXBHSKJDM-WOJGMQOQSA-N 0 0 315.352 2.207 50 30 DEEARN C[C@H](OC[C@H]1CCCCO1)C(=O)NCC#Cc1ccccc1 ZINC000058341132 525912552 /nfs/dbraw/zinc/91/25/52/525912552.db2.gz ILMFGWRPQYTVGD-DOTOQJQBSA-N 0 0 301.386 2.129 50 30 DEEARN Oc1ccc(CN=Nc2nncc(-c3ccccc3)n2)c(O)c1O ZINC000015015384 526342218 /nfs/dbraw/zinc/34/22/18/526342218.db2.gz QFAXBPRRRVLUKR-IUXPMGMMSA-N 0 0 323.312 2.101 50 30 DEEARN CC(C)(C)OC(=O)N1CC[C@@H]([C@H]2CCCN(C(=O)CC#N)C2)C1 ZINC000408520753 526415445 /nfs/dbraw/zinc/41/54/45/526415445.db2.gz VKAGKWNSCCWIKV-UONOGXRCSA-N 0 0 321.421 2.396 50 30 DEEARN C=CCNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000230072560 526631220 /nfs/dbraw/zinc/63/12/20/526631220.db2.gz INSOAVSRGQXGRZ-BFHYXJOUSA-N 0 0 302.761 2.455 50 30 DEEARN Cc1nc(C(C)(C)NCC(=O)N[C@@](C)(C#N)C2CC2)sc1C ZINC000072866071 526663733 /nfs/dbraw/zinc/66/37/33/526663733.db2.gz VELBGOORLKCNBC-INIZCTEOSA-N 0 0 320.462 2.393 50 30 DEEARN CC(C)c1cccc(O[C@H](C)C(=O)N2CCOC[C@H]2C#N)c1 ZINC000076042273 528184802 /nfs/dbraw/zinc/18/48/02/528184802.db2.gz IBKMVQQYRPSGHP-UKRRQHHQSA-N 0 0 302.374 2.328 50 30 DEEARN CC[C@H](CC#N)NC(=O)[C@H](NC(=O)OC(C)(C)C)C1CCC1 ZINC000408521838 529299258 /nfs/dbraw/zinc/29/92/58/529299258.db2.gz PNPFWEHTXMZJQU-CHWSQXEVSA-N 0 0 309.410 2.488 50 30 DEEARN COCc1csc(NC(=O)N2C[C@H](C)O[C@@H](C3CC3)C2)n1 ZINC000328588110 563929660 /nfs/dbraw/zinc/92/96/60/563929660.db2.gz UAYSXADWXLEUBF-JOYOIKCWSA-N 0 0 311.407 2.334 50 30 DEEARN C[N@@H+]1C[C@H](NC(=O)CC2OCCCO2)[C@@H](c2ccccc2)C1 ZINC000328586433 563929744 /nfs/dbraw/zinc/92/97/44/563929744.db2.gz UHNQUZIROVVUEG-CABCVRRESA-N 0 0 304.390 2.194 50 30 DEEARN COCCN(C)c1ccc(/C=C/C(=O)c2conc2C)cn1 ZINC000888099271 635547382 /nfs/dbraw/zinc/54/73/82/635547382.db2.gz DYKXNAKCNNLQSV-GQCTYLIASA-N 0 0 301.346 2.357 50 30 DEEARN CCC1(CC)[C@H](NC(=O)[C@]2(C#N)[C@H](C#N)C2(C)C)C[C@@H]1OC ZINC000888099453 635547497 /nfs/dbraw/zinc/54/74/97/635547497.db2.gz 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ZINC000097046461 185402625 /nfs/dbraw/zinc/40/26/25/185402625.db2.gz MBKIQMZZIHECCW-UHFFFAOYSA-N 0 0 320.352 2.336 50 30 DEEARN Cc1nc(C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)ccc1C#N ZINC000084028707 539392357 /nfs/dbraw/zinc/39/23/57/539392357.db2.gz OLEYUNZCNZISMM-AWEZNQCLSA-N 0 0 323.356 2.499 50 30 DEEARN N#CCCCSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1 ZINC000058370154 190692921 /nfs/dbraw/zinc/69/29/21/190692921.db2.gz SAWQCAAIKCSKFN-ZDUSSCGKSA-N 0 0 321.450 2.453 50 30 DEEARN CC(=O)N[C@H](C)C(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl ZINC000072281854 191103059 /nfs/dbraw/zinc/10/30/59/191103059.db2.gz GPRHHEHWJLXQBU-HQJQHLMTSA-N 0 0 314.172 2.199 50 30 DEEARN COc1cccc(OCC(=O)NCCc2cccc(C#N)c2)c1 ZINC000225599438 186282339 /nfs/dbraw/zinc/28/23/39/186282339.db2.gz ONBAQEVFXQBVKI-UHFFFAOYSA-N 0 0 310.353 2.305 50 30 DEEARN C=CCn1c(N)c(C(=O)NCc2cccnc2)sc1=S ZINC000000203973 180724528 /nfs/dbraw/zinc/72/45/28/180724528.db2.gz ULWXRHPFQDSCDG-UHFFFAOYSA-N 0 0 306.416 2.372 50 30 DEEARN Cc1cc(/C=N/NC(N)=S)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000001106083 180846512 /nfs/dbraw/zinc/84/65/12/180846512.db2.gz ATGVRUPVMPBMGK-LZYBPNLTSA-N 0 0 317.374 2.169 50 30 DEEARN CN1c2ccsc2C(NNc2ccccc2)=CS1(=O)=O ZINC000004013694 181062213 /nfs/dbraw/zinc/06/22/13/181062213.db2.gz PPCBWAFGURGXMT-RVDMUPIBSA-N 0 0 307.400 2.344 50 30 DEEARN CN(C)c1ccc(C=[NH+][N-]c2ccc(-n3ccnc3)nn2)cc1 ZINC000004135525 181077403 /nfs/dbraw/zinc/07/74/03/181077403.db2.gz OLZIKBWKDSTYNK-WOJGMQOQSA-N 0 0 307.361 2.174 50 30 DEEARN C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1 ZINC000004306350 181095478 /nfs/dbraw/zinc/09/54/78/181095478.db2.gz QVHQZXTUQOCCFM-UHFFFAOYSA-N 0 0 304.285 2.448 50 30 DEEARN CCOc1ccccc1/C=N/c1ccc(S(N)(=O)=O)cc1 ZINC000004673392 181134820 /nfs/dbraw/zinc/13/48/20/181134820.db2.gz NCTZYZKXDFFJFY-GZTJUZNOSA-N 0 0 304.371 2.483 50 30 DEEARN N#CCn1c(=O)c2cnn(-c3ccccc3)c2nc1C(F)(F)F ZINC000003329660 283055170 /nfs/dbraw/zinc/05/51/70/283055170.db2.gz BPEQURFXQQDMQK-UHFFFAOYSA-N 0 0 319.246 2.125 50 30 DEEARN C=CCN1CCN(Cc2cc(=O)[nH]c(-c3ccccc3)n2)CC1 ZINC000075551840 355092087 /nfs/dbraw/zinc/09/20/87/355092087.db2.gz PYIHPJNARDDAFR-UHFFFAOYSA-N 0 0 310.401 2.153 50 30 DEEARN N#Cc1ccc(F)c(CNC(=O)N[C@H](CO)c2ccccc2)c1 ZINC000074808825 191364569 /nfs/dbraw/zinc/36/45/69/191364569.db2.gz PRLBVBCCGLWEFO-MRXNPFEDSA-N 0 0 313.332 2.230 50 30 DEEARN CC1CC(C#N)(C(=O)NCC(=O)Nc2cccc3cccnc32)C1 ZINC000079097071 355295641 /nfs/dbraw/zinc/29/56/41/355295641.db2.gz FPYGSUKIHPOVFP-UHFFFAOYSA-N 0 0 322.368 2.229 50 30 DEEARN COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl ZINC000005031710 181193612 /nfs/dbraw/zinc/19/36/12/181193612.db2.gz DYISXYHGGZUTHI-ZJUUUORDSA-N 0 0 319.748 2.468 50 30 DEEARN N#Cc1c[nH]c(C(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)c1 ZINC000097212825 355702062 /nfs/dbraw/zinc/70/20/62/355702062.db2.gz UVLLBNITUPFSKA-CQSZACIVSA-N 0 0 323.274 2.066 50 30 DEEARN N#Cc1cccc(NC(=O)CSc2nnc3ccccn32)c1 ZINC000005212963 181217859 /nfs/dbraw/zinc/21/78/59/181217859.db2.gz DNPRKVIYWPMNQK-UHFFFAOYSA-N 0 0 309.354 2.332 50 30 DEEARN C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cccnc1 ZINC000170596494 355986905 /nfs/dbraw/zinc/98/69/05/355986905.db2.gz HSPXVXZKOGJIBL-HNNXBMFYSA-N 0 0 320.396 2.300 50 30 DEEARN N#Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 ZINC000001514849 283134747 /nfs/dbraw/zinc/13/47/47/283134747.db2.gz KTPIXBKGTXWTIV-UHFFFAOYSA-N 0 0 311.366 2.460 50 30 DEEARN N#Cc1ccc(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1 ZINC000003517201 283138778 /nfs/dbraw/zinc/13/87/78/283138778.db2.gz YJNDMYTWXFOKTQ-IBGZPJMESA-N 0 0 317.348 2.452 50 30 DEEARN Cc1cnc(COC(=O)c2cc(C#N)cn2C)c(C)c1[N+](=O)[O-] ZINC000191347030 356218580 /nfs/dbraw/zinc/21/85/80/356218580.db2.gz ASPXUBUIJRMWFW-UHFFFAOYSA-N 0 0 314.301 2.174 50 30 DEEARN C=C(Cl)CS(=O)(=O)N(C)Cc1csc([C@H](C)OC)n1 ZINC000195578821 356259236 /nfs/dbraw/zinc/25/92/36/356259236.db2.gz PFHHKDVIBTXZAF-VIFPVBQESA-N 0 0 324.855 2.365 50 30 DEEARN C=C(C)C[C@H](NC(C)=O)C(=O)NCc1cccc(OCC)c1 ZINC000585101382 540256809 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C=CCNC(=O)NCc1ccc(N(C)C(=O)c2ccncc2)cc1 ZINC000076018240 355119450 /nfs/dbraw/zinc/11/94/50/355119450.db2.gz KDZOEIRTBZVZKN-UHFFFAOYSA-N 0 0 324.384 2.343 50 30 DEEARN CCCc1nnc([C@H]2CN(Cc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076049527 355121472 /nfs/dbraw/zinc/12/14/72/355121472.db2.gz ZJYZPBZVGPMAII-OAHLLOKOSA-N 0 0 311.389 2.202 50 30 DEEARN CC(C)n1nc2c(cc1=O)CN(c1cccc(F)c1C#N)CC2 ZINC000078614626 355270471 /nfs/dbraw/zinc/27/04/71/355270471.db2.gz JRKIFGZITGIHAL-UHFFFAOYSA-N 0 0 312.348 2.398 50 30 DEEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccccn1 ZINC000005009238 181189604 /nfs/dbraw/zinc/18/96/04/181189604.db2.gz DVHWLLPGDHRIFE-UHFFFAOYSA-N 0 0 322.393 2.404 50 30 DEEARN N#Cc1cc(F)ccc1CN1CCN(c2nccs2)CC1 ZINC000069371362 283097983 /nfs/dbraw/zinc/09/79/83/283097983.db2.gz GMKMKWXRSDFSOC-UHFFFAOYSA-N 0 0 302.378 2.476 50 30 DEEARN C[C@H](C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1)n1cccc1 ZINC000097379021 355705150 /nfs/dbraw/zinc/70/51/50/355705150.db2.gz NWYVMWRMFGYLEU-SJLPKXTDSA-N 0 0 322.412 2.458 50 30 DEEARN Cc1ccn(Cc2csc([C@H]3CCCO3)n2)c(=O)c1C#N ZINC000122072652 355798857 /nfs/dbraw/zinc/79/88/57/355798857.db2.gz SNOQJLVMHICAAV-CYBMUJFWSA-N 0 0 301.371 2.385 50 30 DEEARN C#C[C@H](COC)NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C ZINC000170603618 355987721 /nfs/dbraw/zinc/98/77/21/355987721.db2.gz SNMBUAIEBZLSRB-OAHLLOKOSA-N 0 0 309.431 2.155 50 30 DEEARN Cn1c2ncccc2cc(C(=O)Nc2ccccc2C#N)c1=O ZINC000005303639 181228502 /nfs/dbraw/zinc/22/85/02/181228502.db2.gz YMMLYYQXHOBZAX-UHFFFAOYSA-N 0 0 304.309 2.057 50 30 DEEARN CC(C)(C#N)NS(=O)(=O)c1cc(F)ccc1OCC1CC1 ZINC000195578568 356259319 /nfs/dbraw/zinc/25/93/19/356259319.db2.gz NDVAUQQGPRVUEN-UHFFFAOYSA-N 0 0 312.366 2.195 50 30 DEEARN C=CC[C@@H](CC)NC(=O)NCCC(=O)Nc1ccc(C)cn1 ZINC000252497806 356334590 /nfs/dbraw/zinc/33/45/90/356334590.db2.gz QQZAIHPXTBUACR-CYBMUJFWSA-N 0 0 304.394 2.373 50 30 DEEARN O=S(=O)(N/N=C/c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000005671322 181270271 /nfs/dbraw/zinc/27/02/71/181270271.db2.gz STNUMHXGJGCRDG-OQLLNIDSSA-N 0 0 310.762 2.358 50 30 DEEARN N#Cc1cccc(C(=O)N2CC(Oc3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000188470508 200251907 /nfs/dbraw/zinc/25/19/07/200251907.db2.gz ZEFUMZFBFDMKPW-UHFFFAOYSA-N 0 0 323.308 2.370 50 30 DEEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nnnn32)cc1 ZINC000006155747 181316501 /nfs/dbraw/zinc/31/65/01/181316501.db2.gz JHBZAZINRCBPPD-HNNXBMFYSA-N 0 0 311.345 2.094 50 30 DEEARN CC[C@H](C#N)S(=O)(=O)NC(C)(C)Cc1cccc(OC)c1 ZINC000089941827 192914343 /nfs/dbraw/zinc/91/43/43/192914343.db2.gz NEVVRSBULYNSAR-CQSZACIVSA-N 0 0 310.419 2.238 50 30 DEEARN C=CC[C@]1(CO)CCCN(CCS(=O)(=O)c2ccccc2)C1 ZINC000091691256 193092812 /nfs/dbraw/zinc/09/28/12/193092812.db2.gz UTKGASINRKDQHY-KRWDZBQOSA-N 0 0 323.458 2.111 50 30 DEEARN C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccccn1)CC2 ZINC000091746626 193101102 /nfs/dbraw/zinc/10/11/02/193101102.db2.gz PLWWVWZYJQRKGF-UHFFFAOYSA-N 0 0 313.401 2.112 50 30 DEEARN N#Cc1ccccc1C(=O)N1CCOc2ccc(CO)cc2C1 ZINC000219687960 201561610 /nfs/dbraw/zinc/56/16/10/201561610.db2.gz WFGWFGAHHYANJM-UHFFFAOYSA-N 0 0 308.337 2.085 50 30 DEEARN C[C@H](SCc1ccccc1)C(=O)NC1(C#N)CCOCC1 ZINC000096406415 193621673 /nfs/dbraw/zinc/62/16/73/193621673.db2.gz POKKHRRWKVGWNC-ZDUSSCGKSA-N 0 0 304.415 2.497 50 30 DEEARN C#CCN1C(=O)S/C(=C\c2cc3c(c(OC)c2)OCO3)C1=O ZINC000013749977 181889444 /nfs/dbraw/zinc/88/94/44/181889444.db2.gz DGKKQLLFVXMXJI-GHXNOFRVSA-N 0 0 317.322 2.093 50 30 DEEARN CS(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1 ZINC000017058737 182074156 /nfs/dbraw/zinc/07/41/56/182074156.db2.gz ZODNMEIHFXIMFM-UHFFFAOYSA-N 0 0 317.779 2.231 50 30 DEEARN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O ZINC000017284234 182081031 /nfs/dbraw/zinc/08/10/31/182081031.db2.gz DORPOGGHTZKYOA-FOWTUZBSSA-N 0 0 304.371 2.403 50 30 DEEARN N#Cc1c2c(sc1NC(=O)CSc1nc[nH]n1)CCCC2 ZINC000018093632 182092958 /nfs/dbraw/zinc/09/29/58/182092958.db2.gz DHDKKNRCKBHABW-UHFFFAOYSA-N 0 0 319.415 2.347 50 30 DEEARN C=CCN1CCN(C(=O)Cc2ccc(Br)cc2)CC1 ZINC000020160932 182193790 /nfs/dbraw/zinc/19/37/90/182193790.db2.gz RMTSGIHTPCCPSV-UHFFFAOYSA-N 0 0 323.234 2.322 50 30 DEEARN CCOC(=O)CC[C@@](C#N)(c1cccs1)N1CCOCC1 ZINC000020413011 182214994 /nfs/dbraw/zinc/21/49/94/182214994.db2.gz BIHSADMHBMUVJL-OAHLLOKOSA-N 0 0 308.403 2.142 50 30 DEEARN N#Cc1ccc(NCCNC(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000024205614 182376653 /nfs/dbraw/zinc/37/66/53/182376653.db2.gz DFXXPJOHPXTDAX-UHFFFAOYSA-N 0 0 310.313 2.308 50 30 DEEARN C=CCn1cnc2c1c(=O)n(CCCC)c(=O)n2-c1ccccc1 ZINC000037558600 182907483 /nfs/dbraw/zinc/90/74/83/182907483.db2.gz XQXNIOYAWBYQDI-UHFFFAOYSA-N 0 0 324.384 2.335 50 30 DEEARN C=CCN(CC=C)C(=O)Nc1cccc(NC(=O)COC)c1 ZINC000040526958 183092741 /nfs/dbraw/zinc/09/27/41/183092741.db2.gz HUPAUVOUXJTUGM-UHFFFAOYSA-N 0 0 303.362 2.477 50 30 DEEARN C=CCn1c(C)nnc1SCC(=O)c1ccc(O)c(O)c1 ZINC000040456949 183069027 /nfs/dbraw/zinc/06/90/27/183069027.db2.gz LQUDKWLGURQYOB-UHFFFAOYSA-N 0 0 305.359 2.159 50 30 DEEARN N#Cc1cccnc1NCCNc1nccc(C(F)(F)F)n1 ZINC000044943952 183463769 /nfs/dbraw/zinc/46/37/69/183463769.db2.gz FBSCBVRQSLASPD-UHFFFAOYSA-N 0 0 308.267 2.286 50 30 DEEARN C=C(C)CNC(=S)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000105700618 194120172 /nfs/dbraw/zinc/12/01/72/194120172.db2.gz LWHGHPLXZJNAFQ-GRYCIOLGSA-N 0 0 314.524 2.230 50 30 DEEARN Cc1cc(CN2CCN(c3snc(Cl)c3C#N)CC2)no1 ZINC000051423867 183826709 /nfs/dbraw/zinc/82/67/09/183826709.db2.gz YIUWNBMMUZMFFM-UHFFFAOYSA-N 0 0 323.809 2.287 50 30 DEEARN C#CCOC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 ZINC000051660895 183833942 /nfs/dbraw/zinc/83/39/42/183833942.db2.gz MFMSMXQAVUFXGZ-UHFFFAOYSA-N 0 0 314.362 2.451 50 30 DEEARN CN(Cc1cccc(C#N)c1)c1ncc(C(N)=O)cc1Cl ZINC000054057835 183922511 /nfs/dbraw/zinc/92/25/11/183922511.db2.gz AVJDSGCFYKPPLP-UHFFFAOYSA-N 0 0 300.749 2.342 50 30 DEEARN N#Cc1cccc(C(=O)NCCOc2ccc3c(c2)OCO3)c1 ZINC000057841360 184056334 /nfs/dbraw/zinc/05/63/34/184056334.db2.gz RRJAFCLWVHDRHG-UHFFFAOYSA-N 0 0 310.309 2.096 50 30 DEEARN C[C@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)NC(N)=O ZINC000058289391 184100370 /nfs/dbraw/zinc/10/03/70/184100370.db2.gz JDXDTJDTILWRJL-NSHDSACASA-N 0 0 324.340 2.346 50 30 DEEARN C=C(Br)CNC(=O)c1ccccc1OCCOC ZINC000058297761 184102448 /nfs/dbraw/zinc/10/24/48/184102448.db2.gz MLPWPHSKCVOGOM-UHFFFAOYSA-N 0 0 314.179 2.350 50 30 DEEARN C=CCNC(=O)c1ccc2c(c1)nnn2Cc1cccc(OC)c1 ZINC000065030392 184309112 /nfs/dbraw/zinc/30/91/12/184309112.db2.gz ZLQUBBXRLVOZGV-UHFFFAOYSA-N 0 0 322.368 2.404 50 30 DEEARN Cc1nc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)no1 ZINC000065409541 184340354 /nfs/dbraw/zinc/34/03/54/184340354.db2.gz JFBUIRAXIIWAQY-UHFFFAOYSA-N 0 0 305.403 2.194 50 30 DEEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2cccn2)C1 ZINC000065625635 184375451 /nfs/dbraw/zinc/37/54/51/184375451.db2.gz XCANJDQYWQTXSJ-ZBFHGGJFSA-N 0 0 324.384 2.386 50 30 DEEARN O=CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1 ZINC000000444983 285029482 /nfs/dbraw/zinc/02/94/82/285029482.db2.gz QGSWUTZXLYLGFE-UHFFFAOYSA-N 0 0 318.376 2.001 50 30 DEEARN C#CCOc1ccc([C@@H]2CC(=O)Oc3cc(C)n(C)c(=O)c32)cc1 ZINC000524733447 257214202 /nfs/dbraw/zinc/21/42/02/257214202.db2.gz SLLOIYBUNTYWLM-HNNXBMFYSA-N 0 0 323.348 2.147 50 30 DEEARN C[C@@H](NS(=O)(=O)CCCC#N)c1cccc(-n2cccn2)c1 ZINC000074972971 224514172 /nfs/dbraw/zinc/51/41/72/224514172.db2.gz MVPBLEDYNUQSTR-CYBMUJFWSA-N 0 0 318.402 2.156 50 30 DEEARN CCc1cc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)n[nH]1 ZINC000071775729 184841285 /nfs/dbraw/zinc/84/12/85/184841285.db2.gz XPHBXRWIQKSYMT-UHFFFAOYSA-N 0 0 307.361 2.495 50 30 DEEARN COC(=O)COc1ccc2c(c1)O/C(=C/c1cccn1C)C2=O ZINC000253414251 533564615 /nfs/dbraw/zinc/56/46/15/533564615.db2.gz WWXUKYJBQTXYBE-OVCLIPMQSA-N 0 0 313.309 2.193 50 30 biogenic DEEARN C=CCNc1cc(CS(C)(=O)=O)nc(-c2ccccc2)n1 ZINC000003105623 401721272 /nfs/dbraw/zinc/72/12/72/401721272.db2.gz RYVQUSXWAYTNOS-UHFFFAOYSA-N 0 0 303.387 2.286 50 30 DEEARN CCOC(=O)c1c(C)[nH]nc1N=NCc1ccccc1[N+](=O)[O-] ZINC000004344410 401726242 /nfs/dbraw/zinc/72/62/42/401726242.db2.gz FDKAVUJOHKAINP-NVNXTCNLSA-N 0 0 317.305 2.249 50 30 DEEARN Cc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)o1 ZINC000000092110 401688001 /nfs/dbraw/zinc/68/80/01/401688001.db2.gz REZXESHDGCKUPH-OQLLNIDSSA-N 0 0 303.343 2.003 50 30 DEEARN O=C(ON=C1CCC2(CC1)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000000162265 401688784 /nfs/dbraw/zinc/68/87/84/401688784.db2.gz FQDOIHWFYNPCRH-UHFFFAOYSA-N 0 0 320.301 2.425 50 30 DEEARN Cc1cnn(C[C@@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)c1 ZINC000071869790 401689489 /nfs/dbraw/zinc/68/94/89/401689489.db2.gz AUZINSXBTOJOET-HNNXBMFYSA-N 0 0 309.373 2.071 50 30 DEEARN CCCC(=O)C1=C(N2CCCC2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000000294728 401693431 /nfs/dbraw/zinc/69/34/31/401693431.db2.gz UWSUHRCVVNJKBR-OAHLLOKOSA-N 0 0 321.417 2.494 50 30 DEEARN COC(=O)c1ccc(N[C@]2(C#N)c3ccccc3NC2=O)cc1 ZINC000000313974 401694676 /nfs/dbraw/zinc/69/46/76/401694676.db2.gz XGSPHUCAHJASJI-QGZVFWFLSA-N 0 0 307.309 2.256 50 30 DEEARN COC(=O)c1ccc(/C=N/N=C2\C(=O)Nc3ccccc32)cc1 ZINC000000448572 401698275 /nfs/dbraw/zinc/69/82/75/401698275.db2.gz YVCVYGYXFXVXBD-VCHYOVAHSA-N 0 0 307.309 2.249 50 30 DEEARN O=[N+]([O-])c1ccc(/C=N/n2c(CO)nc3ccccc32)s1 ZINC000000530666 401700073 /nfs/dbraw/zinc/70/00/73/401700073.db2.gz OCCRLGJJTLTELL-VGOFMYFVSA-N 0 0 302.315 2.381 50 30 DEEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2c(C)coc2C)C1=O ZINC000000528753 401700204 /nfs/dbraw/zinc/70/02/04/401700204.db2.gz FGTCRWHNYAAUGI-IBGZPJMESA-N 0 0 323.348 2.337 50 30 DEEARN C=CCN1c2ccc(Br)cc2C2(OCCO2)C1=O ZINC000008047114 401747556 /nfs/dbraw/zinc/74/75/56/401747556.db2.gz ZXIGCWWMZCADAV-UHFFFAOYSA-N 0 0 310.147 2.181 50 30 DEEARN COc1cc(C#N)c(NC(=O)CN2CCC[C@@H](C)C2)cc1OC ZINC000001422833 401707122 /nfs/dbraw/zinc/70/71/22/401707122.db2.gz DXNWMWRJJVJDFS-GFCCVEGCSA-N 0 0 317.389 2.246 50 30 DEEARN C[C@@H]1CN(C2=C(Cl)C(=O)c3ccccc3C2=O)N[C@@H](C)O1 ZINC000002165623 401712242 /nfs/dbraw/zinc/71/22/42/401712242.db2.gz XBKAWMMMRUDUDV-RKDXNWHRSA-N 0 0 306.749 2.087 50 30 DEEARN C=CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 ZINC000002423936 401713546 /nfs/dbraw/zinc/71/35/46/401713546.db2.gz QKIDUTKHSMPSHI-UHFFFAOYSA-N 0 0 313.357 2.082 50 30 DEEARN CC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F ZINC000013408107 401799607 /nfs/dbraw/zinc/79/96/07/401799607.db2.gz HLLXHPVKGBQUOH-CXUHLZMHSA-N 0 0 303.196 2.083 50 30 DEEARN N#Cc1c(OCC(N)=O)nc(-c2ccccc2)c2c1CCCC2 ZINC000013691047 401803066 /nfs/dbraw/zinc/80/30/66/401803066.db2.gz PCJQPDUDMWOACW-UHFFFAOYSA-N 0 0 307.353 2.363 50 30 DEEARN Cc1csc([C@@H](C#N)C(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1 ZINC000075138364 401751680 /nfs/dbraw/zinc/75/16/80/401751680.db2.gz ZLFRENIXWLLWRS-JTQLQIEISA-N 0 0 312.354 2.122 50 30 DEEARN CCCCCCCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008387219 401752445 /nfs/dbraw/zinc/75/24/45/401752445.db2.gz UCDHBPYMTHIRJM-UHFFFAOYSA-N 0 0 321.425 2.216 50 30 DEEARN O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1N=Cc1ccccc1O ZINC000008738659 401756265 /nfs/dbraw/zinc/75/62/65/401756265.db2.gz FROVWWJJFCESJK-GIJQJNRQSA-N 0 0 320.308 2.171 50 30 DEEARN N#Cc1ccc(CS(=O)(=O)NCCc2ccccc2)cc1 ZINC000008777210 401756799 /nfs/dbraw/zinc/75/67/99/401756799.db2.gz AFPYZVXSBJSKDN-UHFFFAOYSA-N 0 0 300.383 2.220 50 30 DEEARN C=C(Cl)CN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009154890 401759795 /nfs/dbraw/zinc/75/97/95/401759795.db2.gz SRQDTYUNXAGQEM-CYBMUJFWSA-N 0 0 309.709 2.114 50 30 DEEARN C=CCN(CC=C)C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000009286880 401761087 /nfs/dbraw/zinc/76/10/87/401761087.db2.gz LNNVMBGRCWJIDE-ZDUSSCGKSA-N 0 0 302.349 2.379 50 30 DEEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)C)n1 ZINC000010399158 401770518 /nfs/dbraw/zinc/77/05/18/401770518.db2.gz BXBZEIWKRKPLOG-UHFFFAOYSA-N 0 0 303.309 2.461 50 30 DEEARN CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000010549290 401771220 /nfs/dbraw/zinc/77/12/20/401771220.db2.gz KVMFHFDVYXSDGO-UHFFFAOYSA-N 0 0 315.354 2.182 50 30 DEEARN Cc1cc(C)n(CCCNC(=O)OC(C)(C)C)c(=O)c1C#N ZINC000011866577 401777698 /nfs/dbraw/zinc/77/76/98/401777698.db2.gz CMHKVMGKBGXWNS-UHFFFAOYSA-N 0 0 305.378 2.252 50 30 DEEARN O=C1CCCC2=Nc3ncnn3[C@H](c3ccc4c(c3)OCO4)C12 ZINC000012348318 401784085 /nfs/dbraw/zinc/78/40/85/401784085.db2.gz ACFUFHUQJOBRDG-OAHLLOKOSA-N 0 0 310.313 2.029 50 30 DEEARN N#Cc1cccnc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012911267 401793460 /nfs/dbraw/zinc/79/34/60/401793460.db2.gz ORRFCOOIZWJQKB-UHFFFAOYSA-N 0 0 310.332 2.055 50 30 DEEARN COCC(=O)Nc1ccc(NC(=O)c2cccc(C#N)c2)cc1 ZINC000013023930 401795341 /nfs/dbraw/zinc/79/53/41/401795341.db2.gz HTINWWOJGSPMJB-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN N#Cc1cccc(COC(=O)c2ccc(N3CCOCC3)nc2)c1 ZINC000021591509 401825724 /nfs/dbraw/zinc/82/57/24/401825724.db2.gz WFYDNUNGSLRKDK-UHFFFAOYSA-N 0 0 323.352 2.147 50 30 DEEARN Cc1csc(=O)n1CCC(=O)N[C@@H](C)c1ccc(C#N)cc1 ZINC000031433991 401871087 /nfs/dbraw/zinc/87/10/87/401871087.db2.gz VJUFXJWQRQSXRX-LBPRGKRZSA-N 0 0 315.398 2.357 50 30 DEEARN COc1cccc(N2CCN(C(=O)C3(C#N)CCCC3)CC2)c1 ZINC000029981191 401860513 /nfs/dbraw/zinc/86/05/13/401860513.db2.gz ZGIOVEHYIFPLIW-UHFFFAOYSA-N 0 0 313.401 2.428 50 30 DEEARN CN(Cc1ccc(C#N)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000031661413 401872679 /nfs/dbraw/zinc/87/26/79/401872679.db2.gz JVBQKEQSGQMPCQ-UHFFFAOYSA-N 0 0 311.366 2.139 50 30 DEEARN C=CCn1c(Cc2ccccc2)nnc1SCCC(N)=O ZINC000030534289 401864009 /nfs/dbraw/zinc/86/40/09/401864009.db2.gz DZBPLYGZUZSODD-UHFFFAOYSA-N 0 0 302.403 2.022 50 30 DEEARN CCCCCCCCOCCOCCOCCOCCO ZINC000014881140 401813881 /nfs/dbraw/zinc/81/38/81/401813881.db2.gz FEOZZFHAVXYAMB-UHFFFAOYSA-N 0 0 306.443 2.406 50 30 in-vivo DEEARN N#Cc1ccc(NCCNC(=O)c2ccccc2Cl)nc1 ZINC000032828153 401884015 /nfs/dbraw/zinc/88/40/15/401884015.db2.gz HLWBFBYWLOSWFQ-UHFFFAOYSA-N 0 0 300.749 2.449 50 30 DEEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nn[nH]n1 ZINC000118685729 401904252 /nfs/dbraw/zinc/90/42/52/401904252.db2.gz NHOSKLWKAZKNRO-UHFFFAOYSA-N 0 0 322.353 2.475 50 30 DEEARN N#Cc1ccc(NCC2CCN(C(=O)C(F)(F)F)CC2)nc1 ZINC000084928039 401911532 /nfs/dbraw/zinc/91/15/32/401911532.db2.gz FTHUMAJQMNPDPJ-UHFFFAOYSA-N 0 0 312.295 2.166 50 30 DEEARN N#Cc1nccnc1N1CCC([C@@H](O)c2cccs2)CC1 ZINC000043088998 401936485 /nfs/dbraw/zinc/93/64/85/401936485.db2.gz HPUJXIFQUSJVQU-CQSZACIVSA-N 0 0 300.387 2.360 50 30 DEEARN N#Cc1ccc2nc(N3CCC[C@@H]3C(=O)NC3CC3)ccc2c1 ZINC000134896601 401918644 /nfs/dbraw/zinc/91/86/44/401918644.db2.gz ZZISBQAAZBTXKF-MRXNPFEDSA-N 0 0 306.369 2.354 50 30 DEEARN N#CCCCn1nnnc1Cc1ccc(Br)cc1 ZINC000089787959 401963846 /nfs/dbraw/zinc/96/38/46/401963846.db2.gz ICQPXDIVQLRBPO-UHFFFAOYSA-N 0 0 306.167 2.330 50 30 DEEARN C[C@@H](C[C@@H](O)c1ccco1)NC(=O)NCC#Cc1ccccc1 ZINC000095413364 402032403 /nfs/dbraw/zinc/03/24/03/402032403.db2.gz DQUSIGYRIJVSCA-GOEBONIOSA-N 0 0 312.369 2.443 50 30 DEEARN C=C(C)CN(C)C(=O)N[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 ZINC000095995152 402044912 /nfs/dbraw/zinc/04/49/12/402044912.db2.gz RCCKEJFSBNJYOV-GDBMZVCRSA-N 0 0 319.380 2.315 50 30 DEEARN N#CCNC(=O)c1coc(-c2ccc(Br)cc2F)n1 ZINC000095995059 402044956 /nfs/dbraw/zinc/04/49/56/402044956.db2.gz UMKPOQKYSGIHMY-UHFFFAOYSA-N 0 0 324.109 2.497 50 30 DEEARN N#CCc1ccc(OCC(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1 ZINC000053310039 402053990 /nfs/dbraw/zinc/05/39/90/402053990.db2.gz KAHPWSHLQAVQQD-IAGOWNOFSA-N 0 0 314.385 2.301 50 30 DEEARN CCO[C@H]1C[C@@H](N(C)S(=O)(=O)CCCC#N)C12CCCC2 ZINC000096419810 402082285 /nfs/dbraw/zinc/08/22/85/402082285.db2.gz RFOYJYTYKARITD-KGLIPLIRSA-N 0 0 314.451 2.290 50 30 DEEARN Cc1c(C(=O)NC2(C#N)CC2)nnn1-c1ccc(Cl)cc1F ZINC000096426523 402084314 /nfs/dbraw/zinc/08/43/14/402084314.db2.gz HWHJHPXHXXWIHG-UHFFFAOYSA-N 0 0 319.727 2.154 50 30 DEEARN C=C(Br)CN1C(=O)Nc2ccccc2S1(=O)=O ZINC000096455256 402091213 /nfs/dbraw/zinc/09/12/13/402091213.db2.gz WGDQPSMVXKNQCX-UHFFFAOYSA-N 0 0 317.164 2.131 50 30 DEEARN N#CC1(C(=O)N2CCN(Cc3cscn3)CC2)CCCCC1 ZINC000057433686 402094546 /nfs/dbraw/zinc/09/45/46/402094546.db2.gz OHVVBLDOGMZERA-UHFFFAOYSA-N 0 0 318.446 2.261 50 30 DEEARN COC(=O)c1cccc(Cn2ccc3occc3c2=O)c1C#N ZINC000096484841 402094594 /nfs/dbraw/zinc/09/45/94/402094594.db2.gz LNPMRTYLXIWVPP-UHFFFAOYSA-N 0 0 308.293 2.301 50 30 DEEARN N#Cc1cccnc1NC[C@H]1CN(Cc2ccccc2)CCO1 ZINC000058341193 402100080 /nfs/dbraw/zinc/10/00/80/402100080.db2.gz OGPOBMOSJYWXAU-KRWDZBQOSA-N 0 0 308.385 2.266 50 30 DEEARN N#C[C@@H](NC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1)C1CC1 ZINC000097108998 402108047 /nfs/dbraw/zinc/10/80/47/402108047.db2.gz IJSSBMFUCJOJHT-GFCCVEGCSA-N 0 0 311.301 2.017 50 30 DEEARN C[C@@H](c1ccsc1)N1CCN(C(=O)c2c[nH]c(C#N)c2)CC1 ZINC000097142220 402111087 /nfs/dbraw/zinc/11/10/87/402111087.db2.gz RSKZFJOZKSCDBC-LBPRGKRZSA-N 0 0 314.414 2.467 50 30 DEEARN CC#CCNC(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000097164692 402114297 /nfs/dbraw/zinc/11/42/97/402114297.db2.gz AROUYUOMPNOIHE-ZIAGYGMSSA-N 0 0 301.390 2.445 50 30 DEEARN N#Cc1cccnc1NC[C@@H]1CCN(Cc2nc(C3CC3)no2)C1 ZINC000097200639 402116067 /nfs/dbraw/zinc/11/60/67/402116067.db2.gz ZDNBKKKYIZSOAZ-LBPRGKRZSA-N 0 0 324.388 2.148 50 30 DEEARN CCCNC1=C(C(=O)CCC)C(O)=C(C(=O)OC)C(C)(C)C1 ZINC000100319421 402141052 /nfs/dbraw/zinc/14/10/52/402141052.db2.gz PVTGMJVXKGTMCY-CQSZACIVSA-N 0 0 309.406 2.398 50 30 DEEARN CN1c2ccccc2/C(=N\NC(=S)Nc2ccccc2)C1=O ZINC000100436147 402141318 /nfs/dbraw/zinc/14/13/18/402141318.db2.gz LJROMFVCMPFPBP-NBVRZTHBSA-N 0 0 310.382 2.354 50 30 DEEARN CCCCCCCNC(=O)C(=O)NCc1ccc2c(c1)OCO2 ZINC000098002673 402133440 /nfs/dbraw/zinc/13/34/40/402133440.db2.gz HHXWBLQDYPLDDE-UHFFFAOYSA-N 0 0 320.389 2.118 50 30 DEEARN CC(=O)[C@H](C(=O)c1ccccc1)[C@]1(O)C(=O)Nc2ccccc21 ZINC000100066635 402139818 /nfs/dbraw/zinc/13/98/18/402139818.db2.gz ZAMRFCVSTLPQHV-QAPCUYQASA-N 0 0 309.321 2.397 50 30 DEEARN Cc1[nH]c(=O)c(C#N)cc1-c1nc(C(C)C)nn1-c1ccccn1 ZINC000067880427 402177325 /nfs/dbraw/zinc/17/73/25/402177325.db2.gz GPYPDZNTIHZSJH-UHFFFAOYSA-N 0 0 320.356 2.321 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)c1nn(-c2ccccc2)c(C)cc1=O ZINC000069452001 402224123 /nfs/dbraw/zinc/22/41/23/402224123.db2.gz WPAIRKIIZDMWLB-CYBMUJFWSA-N 0 0 324.384 2.163 50 30 DEEARN N#C[C@@H](NC(=O)c1cccc(C(N)=O)c1)c1cccc(Cl)c1 ZINC000069520790 402228747 /nfs/dbraw/zinc/22/87/47/402228747.db2.gz YMFJKMMFKHCTGW-CQSZACIVSA-N 0 0 313.744 2.434 50 30 DEEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2ccnc2)C1 ZINC000069930006 402252070 /nfs/dbraw/zinc/25/20/70/402252070.db2.gz FZJFKCJMGIKDHI-ZBFHGGJFSA-N 0 0 324.384 2.386 50 30 DEEARN C=CCO[C@H](C)C(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O ZINC000069951450 402252876 /nfs/dbraw/zinc/25/28/76/402252876.db2.gz JONFSODMYOFKGS-YPMHNXCESA-N 0 0 322.792 2.153 50 30 DEEARN CCc1nn(Cc2ccccc2[N+](=O)[O-])c(=O)c(C#N)c1CC ZINC000070039596 402256072 /nfs/dbraw/zinc/25/60/72/402256072.db2.gz UMCDLVRGROXOAB-UHFFFAOYSA-N 0 0 312.329 2.196 50 30 DEEARN CCc1c(C)cc(C(=O)NCc2ccc(C#N)cc2)c(=O)n1C ZINC000215941448 402285741 /nfs/dbraw/zinc/28/57/41/402285741.db2.gz GVGXCJACUNWZEE-UHFFFAOYSA-N 0 0 309.369 2.058 50 30 DEEARN CC#CCCNC(=O)c1ccccc1I ZINC000163337737 402447452 /nfs/dbraw/zinc/44/74/52/402447452.db2.gz UJDPCIPXTIACER-UHFFFAOYSA-N 0 0 313.138 2.434 50 30 DEEARN C=C(C)CS(=O)(=O)NC1CCN([C@H](C)c2ccncc2)CC1 ZINC000189754881 402556762 /nfs/dbraw/zinc/55/67/62/402556762.db2.gz FVOVROIIEUGDEH-CQSZACIVSA-N 0 0 323.462 2.103 50 30 DEEARN Cc1ccccc1-c1nc(CS(=O)(=O)CCCC#N)no1 ZINC000190933156 225099452 /nfs/dbraw/zinc/09/94/52/225099452.db2.gz HXHQWGPTEPBHNX-UHFFFAOYSA-N 0 0 305.359 2.264 50 30 DEEARN C[C@@](O)(CNC(=O)Nc1ccn(CCC#N)n1)C1CCCCC1 ZINC000192269694 225131346 /nfs/dbraw/zinc/13/13/46/225131346.db2.gz ZKYLPOFWOHSWIT-MRXNPFEDSA-N 0 0 319.409 2.250 50 30 DEEARN Cc1noc(CCCNC(=O)N2CCC[C@@H](C(F)(F)F)C2)n1 ZINC000330493021 226011242 /nfs/dbraw/zinc/01/12/42/226011242.db2.gz QFJIVJJURYTORJ-SNVBAGLBSA-N 0 0 320.315 2.499 50 30 DEEARN C=C(Br)CNC(=O)CSc1nc(C)cc(C)n1 ZINC000049281146 424836993 /nfs/dbraw/zinc/83/69/93/424836993.db2.gz MUJNBZNMEAWPCF-UHFFFAOYSA-N 0 0 316.224 2.210 50 30 DEEARN COC(=O)c1ccccc1N=C1NC(=O)C(=Cc2ccccc2)N1 ZINC000101414764 424847068 /nfs/dbraw/zinc/84/70/68/424847068.db2.gz SVMGWKYWJSEUQP-RVDMUPIBSA-N 0 0 321.336 2.221 50 30 DEEARN O=C1NC(=Cc2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000102402422 424847816 /nfs/dbraw/zinc/84/78/16/424847816.db2.gz XTQNRYWCRVIUTO-PWCKXRTPSA-N 0 0 304.349 2.400 50 30 DEEARN COc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)cc1 ZINC000106270992 424849244 /nfs/dbraw/zinc/84/92/44/424849244.db2.gz INGBWLJYZNVRLK-OQLLNIDSSA-N 0 0 311.746 2.087 50 30 DEEARN C[C@@H]1CN(C[C@@H](O)COc2cccc(Cl)c2C#N)C[C@H](C)O1 ZINC000108361779 424851041 /nfs/dbraw/zinc/85/10/41/424851041.db2.gz MEOMGCSOTHHKJU-FRRDWIJNSA-N 0 0 324.808 2.061 50 30 DEEARN C#CCN(C(=O)C(=O)Nc1c(F)cccc1F)C1CCCC1 ZINC000128232146 276778510 /nfs/dbraw/zinc/77/85/10/276778510.db2.gz IVNZCNVZYYTPQJ-UHFFFAOYSA-N 0 0 306.312 2.308 50 30 DEEARN C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1cccc2c1OCC[C@H]2O ZINC000241446979 276875672 /nfs/dbraw/zinc/87/56/72/276875672.db2.gz NQDZTZCGDHUJFK-BPLDGKMQSA-N 0 0 303.358 2.422 50 30 DEEARN CO[C@@H]1CCC[C@H](C(=O)N2CC(=O)Nc3ccc(C#N)cc32)C1 ZINC000332254662 277287449 /nfs/dbraw/zinc/28/74/49/277287449.db2.gz DFHXNKQCSBXSDE-QWHCGFSZSA-N 0 0 313.357 2.049 50 30 DEEARN C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)N[C@@H]1CCc2c[nH]nc2C1 ZINC000329335291 278069437 /nfs/dbraw/zinc/06/94/37/278069437.db2.gz OJZOLWJFTVSJHQ-KANYHAFZSA-N 0 0 312.373 2.293 50 30 DEEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCO[C@H](c2ccccc2)C1 ZINC000253424864 279507386 /nfs/dbraw/zinc/50/73/86/279507386.db2.gz NYRGGTNFMKTXBQ-HNNXBMFYSA-N 0 0 310.313 2.439 50 30 DEEARN O=C1Nc2ccccc2[C@@]1(O)[C@H]1CCc2ccccc2/C1=N\O ZINC000100353526 280304501 /nfs/dbraw/zinc/30/45/01/280304501.db2.gz PERULPAGJLYZOA-LZXOOWFCSA-N 0 0 308.337 2.267 50 30 DEEARN Cc1nc(C)c(-c2nnc(NC(=O)C3=COCCO3)o2)s1 ZINC000049029349 293211633 /nfs/dbraw/zinc/21/16/33/293211633.db2.gz VRLYSFMHOSWGBH-UHFFFAOYSA-N 0 0 308.319 2.286 50 30 DEEARN Cn1c(N)c(Br)c(-c2ccc(F)cc2)c(C#N)c1=O ZINC000002646164 294158716 /nfs/dbraw/zinc/15/87/16/294158716.db2.gz ADQPDQYZTDSRTN-UHFFFAOYSA-N 0 0 322.137 2.408 50 30 DEEARN COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)c1 ZINC000001429622 295315368 /nfs/dbraw/zinc/31/53/68/295315368.db2.gz JMAWUWRWUJAFIU-AWEZNQCLSA-N 0 0 314.385 2.495 50 30 DEEARN C[C@H](C(=O)N1CCC[C@@H]1[C@H](C#N)c1ccccc1)n1cncn1 ZINC000363280211 298033791 /nfs/dbraw/zinc/03/37/91/298033791.db2.gz KAKPGLIPBSPMPQ-FVQBIDKESA-N 0 0 309.373 2.137 50 30 DEEARN CSC[C@H]1CCN([C@H]2CCN(c3sccc3C#N)C2=O)C1 ZINC000245338909 533819356 /nfs/dbraw/zinc/81/93/56/533819356.db2.gz PFFKPUXKEPRSEO-AAEUAGOBSA-N 0 0 321.471 2.410 50 30 DEEARN C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1 ZINC000014977120 518257880 /nfs/dbraw/zinc/25/78/80/518257880.db2.gz CTSBIHHFMOXCIL-KRWDZBQOSA-N 0 0 316.445 2.453 50 30 DEEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)NCC ZINC000006747245 518798236 /nfs/dbraw/zinc/79/82/36/518798236.db2.gz UKXRCZCZSXGKFS-UHFFFAOYSA-N 0 0 316.361 2.463 50 30 DEEARN C=CCc1cc(OC)ccc1OCCOCCN1CCOCC1 ZINC000020118473 519131758 /nfs/dbraw/zinc/13/17/58/519131758.db2.gz HBMLNLIBPSECPG-UHFFFAOYSA-N 0 0 321.417 2.151 50 30 DEEARN C=CCn1cc(CNCc2cn3nc(C)sc3n2)c(C)n1 ZINC000055369636 519280207 /nfs/dbraw/zinc/28/02/07/519280207.db2.gz NTJGIPBHWWJFBQ-UHFFFAOYSA-N 0 0 302.407 2.080 50 30 DEEARN CCOC(=O)c1nnsc1NC=Nc1cccc(OC)c1 ZINC000004476506 521606437 /nfs/dbraw/zinc/60/64/37/521606437.db2.gz BKQMJVHMBAUBHB-UHFFFAOYSA-N 0 0 306.347 2.495 50 30 DEEARN Cc1cc(CSc2ncccc2C(=O)N[C@@H](C)C#N)no1 ZINC000058018299 524820995 /nfs/dbraw/zinc/82/09/95/524820995.db2.gz YSZWLNSAZKRMNE-VIFPVBQESA-N 0 0 302.359 2.312 50 30 DEEARN Cc1cc(NC(=O)[C@H](C)Oc2ccccc2C#N)n(CCC#N)n1 ZINC000058226675 525228371 /nfs/dbraw/zinc/22/83/71/525228371.db2.gz PSTKXWHSTSTAST-ZDUSSCGKSA-N 0 0 323.356 2.383 50 30 DEEARN C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@H](C)CC#N ZINC000079047240 525326659 /nfs/dbraw/zinc/32/66/59/525326659.db2.gz JIPZNVKNRYFMQB-GHMZBOCLSA-N 0 0 307.781 2.219 50 30 DEEARN CC(C)(C)OC(=O)NCCC(=O)N1CCc2cc(C#N)ccc21 ZINC000408521654 526449700 /nfs/dbraw/zinc/44/97/00/526449700.db2.gz CJZBQHFQBCAIMJ-UHFFFAOYSA-N 0 0 315.373 2.362 50 30 DEEARN N#CCCN(CC1CCC1)S(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000065612047 526453911 /nfs/dbraw/zinc/45/39/11/526453911.db2.gz JIVBUOHKUZASJI-UHFFFAOYSA-N 0 0 321.377 2.402 50 30 DEEARN N#CCc1c(C#N)c(N)nc(N2CCc3ccccc32)c1C#N ZINC000025437025 526482071 /nfs/dbraw/zinc/48/20/71/526482071.db2.gz WMXZMDALZVQNQC-UHFFFAOYSA-N 0 0 300.325 2.167 50 30 DEEARN NC(=NC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000019369021 526804206 /nfs/dbraw/zinc/80/42/06/526804206.db2.gz PUJVCAFOUUKAFH-UHFFFAOYSA-N 0 0 306.369 2.455 50 30 biogenic DEEARN Cc1nc(CCNc2ncnc3c2cnn3CCC#N)cs1 ZINC000065519817 526830193 /nfs/dbraw/zinc/83/01/93/526830193.db2.gz WPMUBDKFSJYQOR-UHFFFAOYSA-N 0 0 313.390 2.160 50 30 DEEARN CC[C@H](C)[C@@H](NC(=O)N1CCCN(CC)C(=O)C1)C(F)(F)F ZINC000328587807 563929716 /nfs/dbraw/zinc/92/97/16/563929716.db2.gz IGVWTJXVCWVAMJ-CMPLNLGQSA-N 0 0 323.359 2.432 50 30 DEEARN Cc1cscc1CNC(=O)N1CCCN(C(=O)C2CC2)CC1 ZINC000328588777 563929767 /nfs/dbraw/zinc/92/97/67/563929767.db2.gz WHNKKFOEGOYPAU-UHFFFAOYSA-N 0 0 321.446 2.415 50 30 DEEARN CCN(CC)C(=O)CN(C)c1cc(C#N)cnc1C(F)(F)F ZINC000888094904 635507522 /nfs/dbraw/zinc/50/75/22/635507522.db2.gz GLFQRRDYUQXREK-UHFFFAOYSA-N 0 0 314.311 2.277 50 30 DEEARN COCc1nc(C)c(C(=O)OCC#Cc2ccccn2)s1 ZINC000888099139 635546418 /nfs/dbraw/zinc/54/64/18/635546418.db2.gz AHMCQSOSWKYBCA-UHFFFAOYSA-N 0 0 302.355 2.201 50 30 DEEARN CN1CCN(N=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000254738438 685197824 /nfs/dbraw/zinc/19/78/24/685197824.db2.gz CGHXVZPWFPXISB-UHFFFAOYSA-N 0 0 314.345 2.436 50 30 DEEARN CC(C)(O)C#Cc1ccc(C(=O)NCCCOC2CCCC2)o1 ZINC000952976251 792839905 /nfs/dbraw/zinc/83/99/05/792839905.db2.gz LPXAPJDLZJUEBL-UHFFFAOYSA-N 0 0 319.401 2.481 50 30 DEEARN COc1cn(C)nc1[C@H](C)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000952992488 792855340 /nfs/dbraw/zinc/85/53/40/792855340.db2.gz GDIUTWHGLFZAFO-VIFPVBQESA-N 0 0 301.306 2.382 50 30 DEEARN CCOc1cccnc1N1CCN(c2ccc(C#N)cn2)CC1 ZINC000952994530 792856911 /nfs/dbraw/zinc/85/69/11/792856911.db2.gz QKOLYSCRMFMXAM-UHFFFAOYSA-N 0 0 309.373 2.074 50 30 DEEARN CN(Cc1cccnc1)C(=O)Nc1n[nH]c(Cc2ccccc2)n1 ZINC000048130251 797097920 /nfs/dbraw/zinc/09/79/20/797097920.db2.gz GDILUWBGLJMSMA-UHFFFAOYSA-N 0 0 322.372 2.468 50 30 DEEARN C[C@@H]1C[C@@H](C)CN(C(=O)CON=C(N)Cc2ccc(F)cc2)C1 ZINC000095959080 1088883705 /nfs/dbraw/zinc/88/37/05/1088883705.db2.gz PJMHGKLESJKPMQ-CHWSQXEVSA-N 0 0 321.396 2.162 50 30 DEEARN C#CCOc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1 ZINC000078997020 185143324 /nfs/dbraw/zinc/14/33/24/185143324.db2.gz PRKKYFFECBQDHJ-ZWKOTPCHSA-N 0 0 307.349 2.087 50 30 DEEARN N#Cc1cc(Cl)ccc1N1CCC[C@H](N2CCNC2=O)C1 ZINC000079311241 185164453 /nfs/dbraw/zinc/16/44/53/185164453.db2.gz MKMUCTIAKZRXNC-ZDUSSCGKSA-N 0 0 304.781 2.206 50 30 DEEARN N#Cc1ccc(CC(=O)Nc2cnc(Br)cn2)cc1 ZINC000088446467 185251237 /nfs/dbraw/zinc/25/12/37/185251237.db2.gz XUDBLVHCGZYROK-UHFFFAOYSA-N 0 0 317.146 2.292 50 30 DEEARN COc1cccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c1 ZINC000003474507 190617967 /nfs/dbraw/zinc/61/79/67/190617967.db2.gz FILCGZLVXPBPBI-UHFFFAOYSA-N 0 0 310.309 2.362 50 30 DEEARN CCN(CCC#N)S(=O)(=O)Cc1cccc2cccnc21 ZINC000095398368 185353408 /nfs/dbraw/zinc/35/34/08/185353408.db2.gz GRORHNPCCUAIIU-UHFFFAOYSA-N 0 0 303.387 2.300 50 30 DEEARN O=C(C#Cc1ccccc1)N1CCC(NC(=O)c2ccoc2)CC1 ZINC000095406161 185356051 /nfs/dbraw/zinc/35/60/51/185356051.db2.gz NEWPHXZSVQSQJK-UHFFFAOYSA-N 0 0 322.364 2.052 50 30 DEEARN CCc1nnc(N(C)Cc2nnc3ccccn32)c(C#N)c1CC ZINC000095411823 185357841 /nfs/dbraw/zinc/35/78/41/185357841.db2.gz WDPCBFJRQNVCJX-UHFFFAOYSA-N 0 0 321.388 2.152 50 30 DEEARN Cc1cc([N+](=O)[O-])ccc1OCC(=O)N[C@](C)(C#N)C(C)C ZINC000095438573 185365694 /nfs/dbraw/zinc/36/56/94/185365694.db2.gz WMMCVGPZLCSGNA-OAHLLOKOSA-N 0 0 305.334 2.337 50 30 DEEARN C[C@@H](NC(=O)Nc1ccn(CCCC#N)n1)C1CCOCC1 ZINC000097016035 185397479 /nfs/dbraw/zinc/39/74/79/185397479.db2.gz YSAXLBJOKWTTLR-GFCCVEGCSA-N 0 0 305.382 2.123 50 30 DEEARN O=C(N=C1NCCS1)[C@H]1CC(c2ccc(Cl)s2)=NO1 ZINC000077530040 539363360 /nfs/dbraw/zinc/36/33/60/539363360.db2.gz JQGPDUSBFCHAPV-SSDOTTSWSA-N 0 0 315.807 2.114 50 30 DEEARN O=C(N=C1NCCS1)[C@@H]1CC(c2ccc(Cl)s2)=NO1 ZINC000077530038 539363515 /nfs/dbraw/zinc/36/35/15/539363515.db2.gz JQGPDUSBFCHAPV-ZETCQYMHSA-N 0 0 315.807 2.114 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)C(=O)c1ccnc(C(=O)OC)c1 ZINC000081715590 539385300 /nfs/dbraw/zinc/38/53/00/539385300.db2.gz KFGBMPPJZPIYJS-UHFFFAOYSA-N 0 0 322.364 2.452 50 30 DEEARN Cc1cc(Cl)c2ncc(C#N)c(NCCOCCO)c2c1 ZINC000225777847 201744708 /nfs/dbraw/zinc/74/47/08/201744708.db2.gz QYTXLIXEZRPWRT-UHFFFAOYSA-N 0 0 305.765 2.489 50 30 DEEARN CC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)cc1F ZINC000069843017 190826565 /nfs/dbraw/zinc/82/65/65/190826565.db2.gz LRANUEQGVZQECQ-MRXNPFEDSA-N 0 0 306.337 2.462 50 30 DEEARN CC(C)[C@H](C(=O)[C@@H](C#N)c1ccc(F)cn1)N1CCCC1=O ZINC000080418669 192156711 /nfs/dbraw/zinc/15/67/11/192156711.db2.gz BIVFRPZHURIQJD-SWLSCSKDSA-N 0 0 303.337 2.044 50 30 DEEARN CCc1nc(CC)n(Cc2nnc(-c3ccc(C#N)cc3)o2)n1 ZINC000083830372 192385552 /nfs/dbraw/zinc/38/55/52/192385552.db2.gz MUYOPAMOAICSNA-UHFFFAOYSA-N 0 0 308.345 2.373 50 30 DEEARN N#Cc1cccnc1N1CC[C@@H](Cc2cccc(C(N)=O)c2)C1 ZINC000072161434 191062688 /nfs/dbraw/zinc/06/26/88/191062688.db2.gz IRBUCKFZLIOWNB-AWEZNQCLSA-N 0 0 306.369 2.121 50 30 DEEARN C[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)CCCC#N ZINC000084641026 192450471 /nfs/dbraw/zinc/45/04/71/192450471.db2.gz YICUOLHKRYIULF-LLVKDONJSA-N 0 0 323.443 2.450 50 30 DEEARN C[C@@]1(C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)CCCOC1 ZINC000331576644 233852310 /nfs/dbraw/zinc/85/23/10/233852310.db2.gz QSAYKIOVHSTVLU-SJLPKXTDSA-N 0 0 314.385 2.275 50 30 DEEARN Cc1nccn1C1(C(=O)[O-])CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000072436270 191165663 /nfs/dbraw/zinc/16/56/63/191165663.db2.gz XOJIOXNPCLFVHC-UHFFFAOYSA-N 0 0 324.384 2.139 50 30 DEEARN C#CCN1c2ccccc2[C@](O)([C@H](C)C(=O)c2ccccc2)C1=O ZINC000000339903 180761531 /nfs/dbraw/zinc/76/15/31/180761531.db2.gz JIKICDQGYYQJGD-JLTOFOAXSA-N 0 0 319.360 2.373 50 30 DEEARN COCCOCCc1ncc(C(=O)NCC2(C(C)C)CC2)[nH]1 ZINC000328590649 539908883 /nfs/dbraw/zinc/90/88/83/539908883.db2.gz QIUWFIVKRPPCMB-UHFFFAOYSA-N 0 0 309.410 2.356 50 30 DEEARN N#CCc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1 ZINC000000818889 180835232 /nfs/dbraw/zinc/83/52/32/180835232.db2.gz YKDSMZGNYYYGBX-UHFFFAOYSA-N 0 0 307.309 2.299 50 30 DEEARN COc1ccc(CCNC(=O)COc2ccccc2C#N)cc1 ZINC000003445444 181020793 /nfs/dbraw/zinc/02/07/93/181020793.db2.gz WZBNBORTVYQRBF-UHFFFAOYSA-N 0 0 310.353 2.305 50 30 DEEARN COc1cc2c(cc1OC)C(=CC(=O)c1ccncc1)NCC2 ZINC000004090308 181071946 /nfs/dbraw/zinc/07/19/46/181071946.db2.gz YDMBAGXVOSTTMV-PTNGSMBKSA-N 0 0 310.353 2.468 50 30 biogenic DEEARN CCNc1nc(N=NCc2ccc(OC)cc2)nc(NCC)n1 ZINC000004193000 181084042 /nfs/dbraw/zinc/08/40/42/181084042.db2.gz MWEWBEUOBCNDSG-VCHYOVAHSA-N 0 0 315.381 2.190 50 30 DEEARN N#CC(N=Nc1ccccc1[N+](=O)[O-])=C(N)N1CCCCC1 ZINC000004482205 181113045 /nfs/dbraw/zinc/11/30/45/181113045.db2.gz PVLVDXARLIFVPR-SHOYQAJCSA-N 0 0 300.322 2.349 50 30 DEEARN C=CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)cc1 ZINC000004498396 181115999 /nfs/dbraw/zinc/11/59/99/181115999.db2.gz CUYVUKNXPRMUFB-ZDUSSCGKSA-N 0 0 302.374 2.447 50 30 DEEARN COc1ccc(OC)c(/C=N/N=C2\C(=O)Nc3ccccc32)c1 ZINC000004590790 181128151 /nfs/dbraw/zinc/12/81/51/181128151.db2.gz LJOCDIIVJYTBIV-VCHYOVAHSA-N 0 0 309.325 2.479 50 30 DEEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O ZINC000004739616 181145387 /nfs/dbraw/zinc/14/53/87/181145387.db2.gz NDZLCFZIVTYPPG-FRKPEAEDSA-N 0 0 318.289 2.159 50 30 DEEARN N#CCNC(=O)[C@@H]1C[C@@]12CCc1cc(Br)ccc12 ZINC000253395665 283053905 /nfs/dbraw/zinc/05/39/05/283053905.db2.gz OWTIWVSSOFUEKV-GXTWGEPZSA-N 0 0 305.175 2.293 50 30 DEEARN CN(c1cccc(C#N)c1)S(=O)(=O)c1c[nH]nc1C(C)(C)C ZINC000075093589 355068233 /nfs/dbraw/zinc/06/82/33/355068233.db2.gz TVFFFIWQCTTWIC-UHFFFAOYSA-N 0 0 318.402 2.404 50 30 DEEARN C[S@](=O)c1nncn1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000079061945 355294070 /nfs/dbraw/zinc/29/40/70/355294070.db2.gz TXQBXKXZBCNMKQ-OAQYLSRUSA-N 0 0 313.304 2.086 50 30 DEEARN C=CCn1c(C)cc(C(=O)CN(C)C2CCS(=O)CC2)c1C ZINC000079463668 355310803 /nfs/dbraw/zinc/31/08/03/355310803.db2.gz MHJBTGLGAHMZSM-UHFFFAOYSA-N 0 0 322.474 2.317 50 30 DEEARN Cc1noc(C)c1[C@H](C)C(=O)Nc1nc2n(c1C#N)CCS2 ZINC000084023011 355472813 /nfs/dbraw/zinc/47/28/13/355472813.db2.gz SPHHZHFCLDZGIV-ZETCQYMHSA-N 0 0 317.374 2.208 50 30 DEEARN C=C(C)CN(C)C(=O)N[C@@H](C)CS(=O)(=O)c1ccc(C)cc1 ZINC000097100805 355701920 /nfs/dbraw/zinc/70/19/20/355701920.db2.gz XVPNJOXTERYLJR-AWEZNQCLSA-N 0 0 324.446 2.375 50 30 DEEARN N#Cc1ccc(NC[C@H]2CC(=O)N(CCc3ccccc3)C2)cn1 ZINC000131288247 355846251 /nfs/dbraw/zinc/84/62/51/355846251.db2.gz YWBLNLFELPIHRR-MRXNPFEDSA-N 0 0 320.396 2.456 50 30 DEEARN N#Cc1ccnc(N2CCC[C@H](OC(=O)c3cscn3)C2)c1 ZINC000170611836 355988630 /nfs/dbraw/zinc/98/86/30/355988630.db2.gz WPLQCGQKEQBWJJ-LBPRGKRZSA-N 0 0 314.370 2.236 50 30 DEEARN C#CCOc1cccc(NC(=O)NCc2nc(C3CC3)no2)c1 ZINC000170623207 355990166 /nfs/dbraw/zinc/99/01/66/355990166.db2.gz NOXSDARFQQLPAV-UHFFFAOYSA-N 0 0 312.329 2.281 50 30 DEEARN CC[C@@]1(C)CN(C(=O)NCc2cc(C#N)ccc2F)CCO1 ZINC000188154100 356213904 /nfs/dbraw/zinc/21/39/04/356213904.db2.gz POSCJSICJKOTCM-INIZCTEOSA-N 0 0 305.353 2.408 50 30 DEEARN N#Cc1ccc(F)c(CN2Cc3ccccc3C[C@H]2C(N)=O)c1 ZINC000036023407 283151307 /nfs/dbraw/zinc/15/13/07/283151307.db2.gz DABSBXHGJXNVEX-KRWDZBQOSA-N 0 0 309.344 2.110 50 30 DEEARN CCN1C(=O)/C(=C/c2cccs2)SC1=Nn1cnnc1 ZINC000252428315 356333546 /nfs/dbraw/zinc/33/35/46/356333546.db2.gz XTJRUCJALQECIZ-SREYQSSISA-N 0 0 305.388 2.095 50 30 DEEARN N#Cc1ccccc1CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O ZINC000003594659 283213729 /nfs/dbraw/zinc/21/37/29/283213729.db2.gz ICYPKDFLYBAZGR-LJQANCHMSA-N 0 0 317.348 2.452 50 30 DEEARN N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccc2nsnc2c1 ZINC000390833399 356711371 /nfs/dbraw/zinc/71/13/71/356711371.db2.gz GYYWKAVMYDRUCK-JTQLQIEISA-N 0 0 323.337 2.047 50 30 DEEARN CCc1nc(C#N)cc(N2CCOC[C@@H]2Cc2ccccc2)n1 ZINC000585141515 357338863 /nfs/dbraw/zinc/33/88/63/357338863.db2.gz BARYGQFCJUNYKF-INIZCTEOSA-N 0 0 308.385 2.359 50 30 DEEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000005895874 181293476 /nfs/dbraw/zinc/29/34/76/181293476.db2.gz BNPQSQWYALTGBN-RVDMUPIBSA-N 0 0 319.342 2.297 50 30 DEEARN O=C(/C=C\N1CCC[C@H]1C(=O)N1CCCCCC1)C(F)(F)F ZINC000006021922 181305973 /nfs/dbraw/zinc/30/59/73/181305973.db2.gz ZZBXZKXPDDBQPH-RDQDRAATSA-N 0 0 318.339 2.499 50 30 DEEARN CC(C)(C)c1ncc(C=CC(O)=C(C#N)C(=O)NC2CC2)s1 ZINC000606444162 361008411 /nfs/dbraw/zinc/00/84/11/361008411.db2.gz HHHUTGIFGHRYDS-ZHRWSRJISA-N 0 0 317.414 2.441 50 30 DEEARN COCCN(C)c1ccc(/C=C\C(=O)c2cc(OC)no2)cn1 ZINC000606442397 361008623 /nfs/dbraw/zinc/00/86/23/361008623.db2.gz DVANGXAIFKAXRN-XQRVVYSFSA-N 0 0 317.345 2.057 50 30 DEEARN COCCn1ccnc1C1CCN(c2cccc(C#N)n2)CC1 ZINC000091434316 193054778 /nfs/dbraw/zinc/05/47/78/193054778.db2.gz MVPNQAJFKNIJRH-UHFFFAOYSA-N 0 0 311.389 2.180 50 30 DEEARN N#Cc1nc(Nc2cc(F)cc(F)c2)nc(N2CCCC2)n1 ZINC000091695792 193093917 /nfs/dbraw/zinc/09/39/17/193093917.db2.gz KJAODYSRWNHSKI-UHFFFAOYSA-N 0 0 302.288 2.365 50 30 DEEARN C=CCOc1ccc(CN2CCS(=O)(=O)CC2)cc1Cl ZINC000093047402 193196968 /nfs/dbraw/zinc/19/69/68/193196968.db2.gz DZMGIAZPENKSKR-UHFFFAOYSA-N 0 0 315.822 2.135 50 30 DEEARN C=CCNC(=O)COc1ccc2[nH]c3ccccc3c(=O)c2c1 ZINC000012522166 181769526 /nfs/dbraw/zinc/76/95/26/181769526.db2.gz VGUSBHKKRFEXNU-UHFFFAOYSA-N 0 0 308.337 2.362 50 30 DEEARN N#CCSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N ZINC000022201575 182312560 /nfs/dbraw/zinc/31/25/60/182312560.db2.gz RQFGRKQOCGPBIW-UHFFFAOYSA-N 0 0 307.338 2.395 50 30 DEEARN Cc1sc(NC(=O)CCn2cnc([N+](=O)[O-])c2)c(C#N)c1C ZINC000024590154 182384590 /nfs/dbraw/zinc/38/45/90/182384590.db2.gz DIXZYCOJFOZSTK-UHFFFAOYSA-N 0 0 319.346 2.370 50 30 DEEARN COc1cc(/C=C2\C(=O)C3CCN2CC3)cc(OC)c1OC ZINC000039281612 183015544 /nfs/dbraw/zinc/01/55/44/183015544.db2.gz 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C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(CC#N)c2)C1 ZINC000051535249 331756855 /nfs/dbraw/zinc/75/68/55/331756855.db2.gz YGPKANAPGMUXNL-OKILXGFUSA-N 0 0 314.385 2.414 50 30 DEEARN Cc1occc1SCC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 ZINC000131329601 337383184 /nfs/dbraw/zinc/38/31/84/337383184.db2.gz YRMOCRDRUPVXCD-AWEZNQCLSA-N 0 0 321.446 2.373 50 30 DEEARN C=CCN(Cc1cccs1)S(=O)(=O)[C@H]1CCO[C@@H]1C ZINC000135504813 500577560 /nfs/dbraw/zinc/57/75/60/500577560.db2.gz MJOIEMRHWHKIFZ-YPMHNXCESA-N 0 0 301.433 2.243 50 30 DEEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000240551434 533962685 /nfs/dbraw/zinc/96/26/85/533962685.db2.gz GTQSRSGUFFCWDR-ZBFHGGJFSA-N 0 0 313.401 2.022 50 30 DEEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1ccc(F)cc1 ZINC000036102501 518304762 /nfs/dbraw/zinc/30/47/62/518304762.db2.gz NCUZHBFAQFINFH-KRWDZBQOSA-N 0 0 317.360 2.432 50 30 DEEARN C=C(C)CN(CC)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1 ZINC000092837737 518594996 /nfs/dbraw/zinc/59/49/96/518594996.db2.gz HMXHUTPMTFFZHX-UHFFFAOYSA-N 0 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/nfs/dbraw/zinc/81/12/50/526811250.db2.gz NNTSSXRGQAMCKE-UHFFFAOYSA-N 0 0 320.692 2.121 50 30 DEEARN CCS[C@@H]1CCCC[C@@H]1NC(=O)N1CCO[C@@H](C(N)=O)C1 ZINC000328588880 563929706 /nfs/dbraw/zinc/92/97/06/563929706.db2.gz YDKDAXDSLBTXON-QJPTWQEYSA-N 0 0 315.439 2.201 50 30 DEEARN C=CCO/N=C(\CCC)C1=C(N)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319335 623061091 /nfs/dbraw/zinc/06/10/91/623061091.db2.gz HGFFATBWODNCBG-BXUJETTOSA-N 0 0 322.405 2.346 50 30 DEEARN C=CCn1c(CNC(=O)[C@@H]2CCOC(C)(C)C2)nnc1SC ZINC000011814550 635782098 /nfs/dbraw/zinc/78/20/98/635782098.db2.gz ASXYCWJVFUWMED-LLVKDONJSA-N 0 0 324.450 2.007 50 30 DEEARN CC(C)N(C)c1ccc(/C=C/C(=O)c2cc(CO)on2)cn1 ZINC000821013388 647969731 /nfs/dbraw/zinc/96/97/31/647969731.db2.gz ZQHOGUUDEINXGN-GQCTYLIASA-N 0 0 301.346 2.303 50 30 DEEARN CN(CCO)c1ccc(C=[NH+][N-]c2cccc([N+](=O)[O-])c2)cc1 ZINC000254711794 685198089 /nfs/dbraw/zinc/19/80/89/685198089.db2.gz UDPCVEGHCRWVQE-UHFFFAOYSA-N 0 0 314.345 2.469 50 30 DEEARN C#C[C@H](CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 ZINC000585120026 778826594 /nfs/dbraw/zinc/82/65/94/778826594.db2.gz HYXZALSZMWCWBZ-SNVBAGLBSA-N 0 0 301.346 2.241 50 30 DEEARN N#Cc1cc(C[N@H+]2CCC[C@@H](CNC(=O)c3ccoc3)C2)c[nH]1 ZINC000826756044 783657667 /nfs/dbraw/zinc/65/76/67/783657667.db2.gz FFRRUFBJUPOPAH-ZDUSSCGKSA-N 0 0 312.373 2.121 50 30 DEEARN CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)o1 ZINC000828166508 783753135 /nfs/dbraw/zinc/75/31/35/783753135.db2.gz TZNMZVCBAJXTTH-UHFFFAOYSA-N 0 0 301.317 2.471 50 30 DEEARN CC(C)OC[C@H]1CN(Cc2cc(C#N)c(F)cc2F)CCO1 ZINC000952992621 792854928 /nfs/dbraw/zinc/85/49/28/792854928.db2.gz ARTWUAHYQGFDMD-CQSZACIVSA-N 0 0 310.344 2.462 50 30 DEEARN C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)CC#N ZINC000079047231 185149353 /nfs/dbraw/zinc/14/93/53/185149353.db2.gz JIPZNVKNRYFMQB-WDEREUQCSA-N 0 0 307.781 2.219 50 30 DEEARN C=CC1CCN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CC1 ZINC000097115474 185412833 /nfs/dbraw/zinc/41/28/33/185412833.db2.gz DGIVVFWNRLQITP-UHFFFAOYSA-N 0 0 310.375 2.323 50 30 DEEARN N#Cc1cccc(N[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)n1 ZINC000072144454 191052117 /nfs/dbraw/zinc/05/21/17/191052117.db2.gz UXOOTYLKWMIUDU-INIZCTEOSA-N 0 0 324.359 2.348 50 30 DEEARN Cc1ccc(C#N)c(NC[C@H]2CCC3(CCOCC3)[C@H]2O)n1 ZINC000253393172 186303710 /nfs/dbraw/zinc/30/37/10/186303710.db2.gz VPTVRQQQZMXJEM-CABCVRRESA-N 0 0 301.390 2.241 50 30 DEEARN O=C(Nc1cncc(C#Cc2ccccc2)c1)N1CCOCC1 ZINC000000170508 180714029 /nfs/dbraw/zinc/71/40/29/180714029.db2.gz YEMQENHBJPTXQC-UHFFFAOYSA-N 0 0 307.353 2.346 50 30 DEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000000289860 180748758 /nfs/dbraw/zinc/74/87/58/180748758.db2.gz JKRZKHCIMKZLTP-CYBMUJFWSA-N 0 0 303.314 2.134 50 30 DEEARN COc1ccc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])c1 ZINC000000275815 180745367 /nfs/dbraw/zinc/74/53/67/180745367.db2.gz IRBSRVKRRLHFFB-REZTVBANSA-N 0 0 313.273 2.337 50 30 DEEARN N#Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1 ZINC000003325390 181005691 /nfs/dbraw/zinc/00/56/91/181005691.db2.gz OKUJICXVROWEQY-UHFFFAOYSA-N 0 0 319.320 2.183 50 30 DEEARN N#Cc1cccc(S(=O)(=O)NCCc2ccc(F)cc2)c1 ZINC000003357996 181011121 /nfs/dbraw/zinc/01/11/21/181011121.db2.gz VUMTUIAMUZUUPV-UHFFFAOYSA-N 0 0 304.346 2.218 50 30 DEEARN Cn1nc(C(=O)Nc2cccc(C#N)c2)c2ccccc2c1=O ZINC000003609103 181040404 /nfs/dbraw/zinc/04/04/04/181040404.db2.gz DCKYDJIWTYRHNE-UHFFFAOYSA-N 0 0 304.309 2.057 50 30 DEEARN CCOc1cc(C=NN2C(=O)c3ccccc3C2=O)ccc1O ZINC000012366725 354024816 /nfs/dbraw/zinc/02/48/16/354024816.db2.gz NLEVUNIUAYJYHF-UHFFFAOYSA-N 0 0 310.309 2.421 50 30 DEEARN C=CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000004044553 181066395 /nfs/dbraw/zinc/06/63/95/181066395.db2.gz ZMGJNUKBAFEFMK-OAHLLOKOSA-N 0 0 315.373 2.110 50 30 DEEARN COc1cc2c(cc1OC)C(=CC(=O)c1cccnc1)NCC2 ZINC000004090604 181071746 /nfs/dbraw/zinc/07/17/46/181071746.db2.gz RXTQIQWABCWERU-GDNBJRDFSA-N 0 0 310.353 2.468 50 30 biogenic DEEARN CO/N=C/c1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1 ZINC000004106785 181073966 /nfs/dbraw/zinc/07/39/66/181073966.db2.gz APSWQFIHPVYIID-CXUHLZMHSA-N 0 0 319.317 2.275 50 30 DEEARN C#CCOC(=O)Nc1cnc(OCCOC)c(C(F)(F)F)c1 ZINC000004335913 181099634 /nfs/dbraw/zinc/09/96/34/181099634.db2.gz NUJYPBCTANVOIH-UHFFFAOYSA-N 0 0 318.251 2.307 50 30 DEEARN O=[N+]([O-])C[C@H](COS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000004474763 181112273 /nfs/dbraw/zinc/11/22/73/181112273.db2.gz INNMVQLCSBVBHB-CQSZACIVSA-N 0 0 321.354 2.452 50 30 DEEARN Cc1nnc([C@@H](C)N2CC[C@H](CNc3ncccc3C#N)C2)o1 ZINC000065512259 354684460 /nfs/dbraw/zinc/68/44/60/354684460.db2.gz CAZWXFVPRZAOHT-DGCLKSJQSA-N 0 0 312.377 2.140 50 30 DEEARN COc1cccc([C@H](O)CNC(=O)c2cccc(CC#N)c2)c1 ZINC000075610512 355097137 /nfs/dbraw/zinc/09/71/37/355097137.db2.gz PNSMPWYKQBTQHI-QGZVFWFLSA-N 0 0 310.353 2.225 50 30 DEEARN C=CCOc1cccnc1C(=O)Nc1nc(C(C)C)nn1C ZINC000170591746 355986572 /nfs/dbraw/zinc/98/65/72/355986572.db2.gz PUXSMSKROIIDPN-UHFFFAOYSA-N 0 0 301.350 2.151 50 30 DEEARN C=CCc1ccc(OCC(=O)NC(=O)NCCC)c(OC)c1 ZINC000005497793 181249873 /nfs/dbraw/zinc/24/98/73/181249873.db2.gz NKCCTFPVNICARQ-UHFFFAOYSA-N 0 0 306.362 2.038 50 30 DEEARN CC(C)(C)c1cnc(CNS(=O)(=O)c2ccc(C#N)cc2)o1 ZINC000080785309 192191032 /nfs/dbraw/zinc/19/10/32/192191032.db2.gz QYEGBOQETZIFOQ-UHFFFAOYSA-N 0 0 319.386 2.322 50 30 DEEARN C[C@H](Sc1nc[nH]n1)C(=O)N(CCC#N)c1ccccc1 ZINC000005737076 181278779 /nfs/dbraw/zinc/27/87/79/181278779.db2.gz VGNCXESVDAOTQR-NSHDSACASA-N 0 0 301.375 2.232 50 30 DEEARN CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@@](C)(C#N)C2)c1C ZINC000584889776 357325689 /nfs/dbraw/zinc/32/56/89/357325689.db2.gz KFEIOMHLPYUFCH-KRWDZBQOSA-N 0 0 316.405 2.245 50 30 DEEARN N#Cc1ccc(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1 ZINC000005938031 181298374 /nfs/dbraw/zinc/29/83/74/181298374.db2.gz SJMCYSYXECEHOU-INIZCTEOSA-N 0 0 322.320 2.391 50 30 DEEARN C[C@H](Oc1ccc(C(N)=O)cc1)C(=O)Nc1ccccc1C#N ZINC000006127109 181315251 /nfs/dbraw/zinc/31/52/51/181315251.db2.gz VHFDKYWVDZSOAB-NSHDSACASA-N 0 0 309.325 2.063 50 30 DEEARN Nc1nc(N)c2c(n1)NC1=C(C(=O)CCC1)[C@H]2c1ccccc1 ZINC000010339097 283686437 /nfs/dbraw/zinc/68/64/37/283686437.db2.gz BNMLUBPHHMAENX-GFCCVEGCSA-N 0 0 307.357 2.206 50 30 DEEARN COC[C@@H](Cn1cnc(C#N)n1)c1ccc(Br)cc1 ZINC000450749739 242176767 /nfs/dbraw/zinc/17/67/67/242176767.db2.gz ZZAGDBFQFZJDFJ-LLVKDONJSA-N 0 0 321.178 2.342 50 30 DEEARN C=CCNS(=O)(=O)c1ccc2c(c1)C(C)(C)CC(=O)N2CC ZINC000096183072 193562686 /nfs/dbraw/zinc/56/26/86/193562686.db2.gz AIDMLNMECOLGQP-UHFFFAOYSA-N 0 0 322.430 2.185 50 30 DEEARN N#Cc1ccc(F)c(CN2CCNC(=O)[C@H]2c2cccs2)c1 ZINC000096443526 193648066 /nfs/dbraw/zinc/64/80/66/193648066.db2.gz PJKDCGAISVPAGO-OAHLLOKOSA-N 0 0 315.373 2.432 50 30 DEEARN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC ZINC000008254388 181540604 /nfs/dbraw/zinc/54/06/04/181540604.db2.gz NKPZAYIMNUUPJK-HNNXBMFYSA-N 0 0 304.346 2.311 50 30 DEEARN C[C@H](NS(=O)(=O)Cc1ccc(C#N)cc1)c1ccncc1 ZINC000009112423 181601639 /nfs/dbraw/zinc/60/16/39/181601639.db2.gz PNOBUKJLJBZXDW-LBPRGKRZSA-N 0 0 301.371 2.134 50 30 DEEARN COc1ccc(/C=N/N=C2\NC(=O)C(C)(C)S2)cc1OC ZINC000017185907 182079402 /nfs/dbraw/zinc/07/94/02/182079402.db2.gz RZWORNXENDEBFF-OVCLIPMQSA-N 0 0 307.375 2.035 50 30 DEEARN CC12CN3CC(C)(CN(C1)C3C1(CCC#N)CCCC1)C2=O ZINC000019332165 182116155 /nfs/dbraw/zinc/11/61/55/182116155.db2.gz DQPBSAWGKJFPPR-UHFFFAOYSA-N 0 0 301.434 2.403 50 30 DEEARN C=CCN1CCN(C(=O)c2ccccc2Br)CC1 ZINC000020160992 182194113 /nfs/dbraw/zinc/19/41/13/182194113.db2.gz JSJQAFRPGUXBFJ-UHFFFAOYSA-N 0 0 309.207 2.393 50 30 DEEARN N#Cc1c(N)cc(N)nc1SCC(=O)N1CCCCCCC1 ZINC000023640706 182365171 /nfs/dbraw/zinc/36/51/71/182365171.db2.gz WPCXWHMQSVEVKY-UHFFFAOYSA-N 0 0 319.434 2.002 50 30 DEEARN N#Cc1cccc(/C=C/C(=O)N2CCN(c3nccs3)CC2)c1 ZINC000032925517 182681443 /nfs/dbraw/zinc/68/14/43/182681443.db2.gz ZEMLRONDFSVCFT-SNAWJCMRSA-N 0 0 324.409 2.377 50 30 DEEARN N#CC1(NC(=O)CNc2ccc3c(c2)OCCO3)CCCCC1 ZINC000040460992 183070297 /nfs/dbraw/zinc/07/02/97/183070297.db2.gz YWKFDHLLOVKPIH-UHFFFAOYSA-N 0 0 315.373 2.212 50 30 DEEARN N#Cc1cccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1 ZINC000040468880 183073385 /nfs/dbraw/zinc/07/33/85/183073385.db2.gz RSJDIBKTRHXBHL-UHFFFAOYSA-N 0 0 313.382 2.307 50 30 DEEARN N#Cc1cccnc1NCCNC(=S)NCc1cccs1 ZINC000044163991 183397532 /nfs/dbraw/zinc/39/75/32/183397532.db2.gz NVEKCYCZNQTNBE-UHFFFAOYSA-N 0 0 317.443 2.091 50 30 DEEARN C=CCSCC(=O)NCCNC(=O)c1ccccc1Cl ZINC000049221550 183720262 /nfs/dbraw/zinc/72/02/62/183720262.db2.gz XQDVOSSWZBWTJQ-UHFFFAOYSA-N 0 0 312.822 2.105 50 30 DEEARN N#Cc1cccnc1N1CCCN(C(=O)C[C@H]2C=CCC2)CC1 ZINC000055740896 183995746 /nfs/dbraw/zinc/99/57/46/183995746.db2.gz WLGXSIJJNGCYEI-HNNXBMFYSA-N 0 0 310.401 2.348 50 30 DEEARN COCCn1cnnc1SCc1cn2ccccc2c1C#N ZINC000058369032 184109727 /nfs/dbraw/zinc/10/97/27/184109727.db2.gz PJLCQBDPFRHGOO-UHFFFAOYSA-N 0 0 313.386 2.341 50 30 DEEARN C=CCNC(=O)[C@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1 ZINC000058290460 184101110 /nfs/dbraw/zinc/10/11/10/184101110.db2.gz WMXWRDBUKPWEDT-QMMMGPOBSA-N 0 0 307.350 2.257 50 30 DEEARN C=CCN(CC=C)C(=O)COc1cc(Cl)ccc1C(N)=O ZINC000058292675 184101205 /nfs/dbraw/zinc/10/12/05/184101205.db2.gz VVVFHMJBFUYFQW-UHFFFAOYSA-N 0 0 308.765 2.018 50 30 DEEARN Cc1nn(C)c(C)c1C(=O)/C=C/c1cnc(N2CCCC2)nc1 ZINC000064925929 184306355 /nfs/dbraw/zinc/30/63/55/184306355.db2.gz YZAFVANBIGOQHK-VOTSOKGWSA-N 0 0 311.389 2.323 50 30 DEEARN COc1nc2ccn(CCCc3ccncc3)c(=O)c2cc1C#N ZINC000067818748 184487147 /nfs/dbraw/zinc/48/71/47/184487147.db2.gz FJRPXLVHKNQYEL-UHFFFAOYSA-N 0 0 320.352 2.305 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)[C@@H](NC(=O)c1ccco1)C(C)C ZINC000069415618 184512721 /nfs/dbraw/zinc/51/27/21/184512721.db2.gz GKUACHSTQWTYJE-OCCSQVGLSA-N 0 0 305.378 2.042 50 30 DEEARN C=C(C)CN(CC)C(=O)C(=O)Nc1cccc(-n2ccnc2)c1 ZINC000154618601 196979182 /nfs/dbraw/zinc/97/91/82/196979182.db2.gz FHCSJHQIYUEYQN-UHFFFAOYSA-N 0 0 312.373 2.235 50 30 DEEARN N#Cc1ccc(C(F)(F)F)c(N2CCN3CCOC[C@H]3C2)c1 ZINC000363704983 257234863 /nfs/dbraw/zinc/23/48/63/257234863.db2.gz WFXTWZSLVGHHKG-GFCCVEGCSA-N 0 0 311.307 2.098 50 30 DEEARN COc1ccc(C=NOC(=O)c2c(Cl)cnn2C)cc1OC ZINC000245226393 533434384 /nfs/dbraw/zinc/43/43/84/533434384.db2.gz UWAKJUWFJUFLIC-UHFFFAOYSA-N 0 0 323.736 2.282 50 30 DEEARN COc1ccc(N2CC(=O)C(c3nc(C)cs3)=C2N)cc1 ZINC000003178349 401722594 /nfs/dbraw/zinc/72/25/94/401722594.db2.gz YLUPIPRZPSXTDR-UHFFFAOYSA-N 0 0 301.371 2.177 50 30 DEEARN COc1ccc(CC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000003239840 401723165 /nfs/dbraw/zinc/72/31/65/401723165.db2.gz QFRWVPDYNJAXJV-UHFFFAOYSA-N 0 0 324.336 2.291 50 30 DEEARN COc1ccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000003254215 401723384 /nfs/dbraw/zinc/72/33/84/401723384.db2.gz DHLWWLFPORZKKR-UHFFFAOYSA-N 0 0 324.336 2.040 50 30 DEEARN CCN1c2ccccc2N(C(C)=O)[C@H]2C(C(C)=O)=C(C)O[C@@H]21 ZINC000004624677 401726949 /nfs/dbraw/zinc/72/69/49/401726949.db2.gz GBFDPDOVXFLHMY-IRXDYDNUSA-N 0 0 300.358 2.467 50 30 DEEARN C=CCNC(=O)[C@H](C)Sc1nncn1-c1ccccc1F ZINC000007189561 401737404 /nfs/dbraw/zinc/73/74/04/401737404.db2.gz IHINOJVQBVUMML-JTQLQIEISA-N 0 0 306.366 2.189 50 30 DEEARN C=CCN(CCC(C)(C)O)S(=O)(=O)c1ccc(OC)cc1 ZINC000075105134 401749441 /nfs/dbraw/zinc/74/94/41/401749441.db2.gz LQYCUASTDZVYNE-UHFFFAOYSA-N 0 0 313.419 2.033 50 30 DEEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(N)cc2)C1=O ZINC000000085908 401687880 /nfs/dbraw/zinc/68/78/80/401687880.db2.gz UXRFJQBBWCHXAN-IBGZPJMESA-N 0 0 322.364 2.262 50 30 DEEARN COc1cccc(NC(=S)[C@H](C#N)C(=O)N2CCCC2)c1 ZINC000000143817 401688451 /nfs/dbraw/zinc/68/84/51/401688451.db2.gz QGIASADJBFPJNZ-ZDUSSCGKSA-N 0 0 303.387 2.197 50 30 DEEARN Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)cc1C#N ZINC000000142004 401688545 /nfs/dbraw/zinc/68/85/45/401688545.db2.gz WSJRPJJZRMIGOE-VOTSOKGWSA-N 0 0 315.764 2.359 50 30 DEEARN CN1CCN(C2CCN(Cc3cc(C#N)ccc3F)CC2)C1=O ZINC000071871865 401689909 /nfs/dbraw/zinc/68/99/09/401689909.db2.gz ONMNHHUFQCMIBC-UHFFFAOYSA-N 0 0 316.380 2.029 50 30 DEEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1CCC(=O)NCC#N ZINC000071883275 401691813 /nfs/dbraw/zinc/69/18/13/401691813.db2.gz JPYDXTOMGZCNHI-UHFFFAOYSA-N 0 0 310.401 2.429 50 30 DEEARN COc1c(C)cnc(CN2CCN([C@H](C#N)C(C)C)CC2)c1C ZINC000071893617 401693561 /nfs/dbraw/zinc/69/35/61/401693561.db2.gz LJCVPSHZMJSHGJ-QGZVFWFLSA-N 0 0 316.449 2.373 50 30 DEEARN N#Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1 ZINC000001424647 401706994 /nfs/dbraw/zinc/70/69/94/401706994.db2.gz QGAYTFSCIPJAQR-UHFFFAOYSA-N 0 0 319.324 2.078 50 30 DEEARN COc1cc(C=O)cc(I)c1OCC#N ZINC000002578535 401715449 /nfs/dbraw/zinc/71/54/49/401715449.db2.gz IDYGCTYLQAKIOH-UHFFFAOYSA-N 0 0 317.082 2.015 50 30 DEEARN C=CCN(Cc1ccon1)S(=O)(=O)c1ccc(OC)cc1 ZINC000077238466 401807248 /nfs/dbraw/zinc/80/72/48/401807248.db2.gz YYWSJVUPWADPAH-UHFFFAOYSA-N 0 0 308.359 2.060 50 30 DEEARN COc1cc(C(=O)/C=C/c2cnn(C)c2)cc(OC)c1OC ZINC000014176213 401808083 /nfs/dbraw/zinc/80/80/83/401808083.db2.gz FCRFIRMRCRHKJL-AATRIKPKSA-N 0 0 302.330 2.342 50 30 DEEARN COc1ccc(C[C@@](C)(O)CNC(=O)c2cccc(C#N)c2)cc1 ZINC000075155516 401752335 /nfs/dbraw/zinc/75/23/35/401752335.db2.gz ODDAWIAPCQZZNB-LJQANCHMSA-N 0 0 324.380 2.290 50 30 DEEARN Cc1nc(S[C@H](C)C(=O)N2CCOCC2)c(C#N)c(C)c1C ZINC000008726813 401755708 /nfs/dbraw/zinc/75/57/08/401755708.db2.gz LHBZXNGXBCOGEK-CYBMUJFWSA-N 0 0 319.430 2.218 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009088275 401759536 /nfs/dbraw/zinc/75/95/36/401759536.db2.gz DUSQFCBZPOIZEK-CQSZACIVSA-N 0 0 324.292 2.461 50 30 DEEARN N#CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000009183136 401760025 /nfs/dbraw/zinc/76/00/25/401760025.db2.gz YHLXFQRSGFVWQE-LBPRGKRZSA-N 0 0 306.749 2.259 50 30 DEEARN CCOC(=O)COc1nc2c(cc1C#N)CO[C@](C)(CC)C2 ZINC000009422220 401762169 /nfs/dbraw/zinc/76/21/69/401762169.db2.gz QZCDYFLASRVZOA-MRXNPFEDSA-N 0 0 304.346 2.137 50 30 DEEARN C=CCn1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)n1 ZINC000010148948 401768834 /nfs/dbraw/zinc/76/88/34/401768834.db2.gz NBGJXHYRMPBFGP-UHFFFAOYSA-N 0 0 315.377 2.174 50 30 DEEARN N#Cc1cccc(S(=O)(=O)Oc2cccc3c2CCC3=O)c1 ZINC000010678144 401771887 /nfs/dbraw/zinc/77/18/87/401771887.db2.gz SCSMMZNGFKCZST-UHFFFAOYSA-N 0 0 313.334 2.455 50 30 DEEARN C#Cc1cccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c1 ZINC000012520884 401786855 /nfs/dbraw/zinc/78/68/55/401786855.db2.gz KPKOCIPRHOKMCR-UHFFFAOYSA-N 0 0 314.366 2.292 50 30 DEEARN Cc1ccsc1C=NNc1cn[nH]c(=O)c1Br ZINC000012635678 401789517 /nfs/dbraw/zinc/78/95/17/401789517.db2.gz UZJQTGKJVWMNLR-ACAGNQJTSA-N 0 0 313.180 2.348 50 30 DEEARN C=CCNC(=O)CN1CCC[C@@H]1c1ccc(OC)cc1OC ZINC000012758563 401791097 /nfs/dbraw/zinc/79/10/97/401791097.db2.gz QLFZEKQHMLISBS-OAHLLOKOSA-N 0 0 304.390 2.143 50 30 DEEARN COc1ccc(OC)c2c1CN(c1ccc(C#N)cn1)C[C@@H]2O ZINC000013000384 401795176 /nfs/dbraw/zinc/79/51/76/401795176.db2.gz NSLMITHOYADBGX-ZDUSSCGKSA-N 0 0 311.341 2.024 50 30 DEEARN COc1cccc(/C(C)=N/NS(=O)(=O)c2ccccc2)c1 ZINC000017031060 401820326 /nfs/dbraw/zinc/82/03/26/401820326.db2.gz MPFCDADBXQVQJE-FOWTUZBSSA-N 0 0 304.371 2.398 50 30 DEEARN Cn1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cn1 ZINC000023881728 401828569 /nfs/dbraw/zinc/82/85/69/401828569.db2.gz AKWHLYJUPCPWNJ-UHFFFAOYSA-N 0 0 302.337 2.467 50 30 DEEARN CCc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)o1 ZINC000025093993 401831158 /nfs/dbraw/zinc/83/11/58/401831158.db2.gz ZGAZZELEYMSYRF-UHFFFAOYSA-N 0 0 310.357 2.071 50 30 DEEARN CN(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1 ZINC000025667060 401836154 /nfs/dbraw/zinc/83/61/54/401836154.db2.gz CAUGNTZMIDCWNY-ZHACJKMWSA-N 0 0 309.369 2.478 50 30 DEEARN C=CCn1cnc2c1c(=O)n(CCC)c(=O)n2-c1ccc(C)cc1 ZINC000037559260 401914961 /nfs/dbraw/zinc/91/49/61/401914961.db2.gz FVWBOLPBKSJZLT-UHFFFAOYSA-N 0 0 324.384 2.253 50 30 DEEARN N#Cc1cccc(C(=O)NCC[C@@H](O)c2ccc3c(c2)OCO3)c1 ZINC000085560684 401917507 /nfs/dbraw/zinc/91/75/07/401917507.db2.gz ZGDTXRROKHRIOQ-OAHLLOKOSA-N 0 0 324.336 2.140 50 30 DEEARN Cc1c([C@@H]2NC3(CCCC3)C(=O)N2CC2CC2)cc(C#N)n1C ZINC000089536557 401951356 /nfs/dbraw/zinc/95/13/56/401951356.db2.gz SNMCUBQNIKWEPQ-MRXNPFEDSA-N 0 0 312.417 2.358 50 30 DEEARN C#Cc1cccc(NC(=O)C[C@H](NC(N)=O)c2cccs2)c1 ZINC000043738704 401939549 /nfs/dbraw/zinc/93/95/49/401939549.db2.gz LQXIVUBOAZUYAO-ZDUSSCGKSA-N 0 0 313.382 2.468 50 30 DEEARN COCc1nccc([C@@H]2CCCN(c3ncccc3C#N)C2)n1 ZINC000089420475 401946561 /nfs/dbraw/zinc/94/65/61/401946561.db2.gz VXVJOSAAKVLZEX-CQSZACIVSA-N 0 0 309.373 2.274 50 30 DEEARN C=C(Cl)CN1CCN(c2ncc(Br)cn2)CC1 ZINC000051795637 402036863 /nfs/dbraw/zinc/03/68/63/402036863.db2.gz NVKOCEWBUZHTHH-UHFFFAOYSA-N 0 0 317.618 2.114 50 30 DEEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H]1C[C@@H]1C ZINC000052132206 402040400 /nfs/dbraw/zinc/04/04/00/402040400.db2.gz YVDDMKXQVZABFJ-SDDRHHMPSA-N 0 0 310.357 2.478 50 30 DEEARN Cc1nc(-c2ccc(S(=O)(=O)N(C)CC#N)s2)cs1 ZINC000095995640 402044977 /nfs/dbraw/zinc/04/49/77/402044977.db2.gz FYHFDWPKKLIBJU-UHFFFAOYSA-N 0 0 313.429 2.324 50 30 DEEARN Cn1cc([C@@]2(C)CN(Cc3cc(C#N)cs3)CCO2)cn1 ZINC000092017194 401999872 /nfs/dbraw/zinc/99/98/72/401999872.db2.gz 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/nfs/dbraw/zinc/09/68/30/402096830.db2.gz TUURTMODJVYFGQ-UHFFFAOYSA-N 0 0 300.322 2.330 50 30 DEEARN CN(C[C@H]1CCCC[C@@H]1O)C(=O)NCC#Cc1ccccc1 ZINC000096499694 402096877 /nfs/dbraw/zinc/09/68/77/402096877.db2.gz NFSDWRXUAQJZGV-SJORKVTESA-N 0 0 300.402 2.231 50 30 DEEARN Cc1cccnc1CN[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N ZINC000096499753 402096925 /nfs/dbraw/zinc/09/69/25/402096925.db2.gz BPNPWNNGQDUUNQ-HIFRSBDPSA-N 0 0 316.405 2.239 50 30 DEEARN Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)NC1(C#N)CC1 ZINC000096496227 402097189 /nfs/dbraw/zinc/09/71/89/402097189.db2.gz GWBZREFQCKTGPS-QMMMGPOBSA-N 0 0 314.311 2.338 50 30 DEEARN Cc1ccn(CC(=O)Nc2ccc(F)cc2Cl)c(=O)c1C#N ZINC000097114907 402109419 /nfs/dbraw/zinc/10/94/19/402109419.db2.gz RLZNMGUJOUBDBG-UHFFFAOYSA-N 0 0 319.723 2.460 50 30 DEEARN N#Cc1ccc(OCCN2CCO[C@H](c3nccs3)C2)cc1 ZINC000097203668 402117509 /nfs/dbraw/zinc/11/75/09/402117509.db2.gz VBMYXRWFBUWFRW-HNNXBMFYSA-N 0 0 315.398 2.467 50 30 DEEARN COc1ccc(NC(=O)N2CCC3(CCO3)CC2)cc1C#N ZINC000096150614 402062555 /nfs/dbraw/zinc/06/25/55/402062555.db2.gz GMRWTOKRATXXOS-UHFFFAOYSA-N 0 0 301.346 2.354 50 30 DEEARN CCCc1nc(C)cc(N2CCN(c3ncccc3C#N)CC2)n1 ZINC000065398253 402124680 /nfs/dbraw/zinc/12/46/80/402124680.db2.gz LNQHERASXIOLTO-UHFFFAOYSA-N 0 0 322.416 2.331 50 30 DEEARN COC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)OC(C)(C)C ZINC000097757348 402132036 /nfs/dbraw/zinc/13/20/36/402132036.db2.gz AUVCCKINWBIXOP-ZDUSSCGKSA-N 0 0 304.346 2.167 50 30 DEEARN CC(=NO)c1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1 ZINC000100942359 402143322 /nfs/dbraw/zinc/14/33/22/402143322.db2.gz DJWPSAWJPUZTIV-MFOYZWKCSA-N 0 0 304.302 2.017 50 30 DEEARN C[C@@H](Oc1ccccc1)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000100912187 402142848 /nfs/dbraw/zinc/14/28/48/402142848.db2.gz ZWYOQNMHRGTUPL-MBNTZHJCSA-N 0 0 310.361 2.486 50 30 DEEARN Cc1nccn1[C@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 ZINC000069875117 402248862 /nfs/dbraw/zinc/24/88/62/402248862.db2.gz SUXKPNWXPBAHIW-INIZCTEOSA-N 0 0 324.384 2.306 50 30 DEEARN COCCOCO[C@H]1CC[C@@]2(C)C(=O)[C@@H]3O[C@@H]3C[C@@H]2C1(C)C ZINC000071786512 402277287 /nfs/dbraw/zinc/27/72/87/402277287.db2.gz CHWXBLICQNKGGO-GODIYZJISA-N 0 0 312.406 2.175 50 30 DEEARN CN(CC(=O)N1CC[C@H](c2ccccc2)C1)c1ccc(C#N)cn1 ZINC000071844401 402287479 /nfs/dbraw/zinc/28/74/79/402287479.db2.gz YUJCMQHXDUODAL-KRWDZBQOSA-N 0 0 320.396 2.406 50 30 DEEARN Cc1ccc(N2CCC[C@@H](N(C)c3ncccc3C#N)C2)nn1 ZINC000071859469 402289530 /nfs/dbraw/zinc/28/95/30/402289530.db2.gz UCSDMSHMZNWIRV-OAHLLOKOSA-N 0 0 308.389 2.157 50 30 DEEARN C=CCn1nnnc1SC[C@H](O)c1ccc(F)cc1Cl ZINC000184968849 402313729 /nfs/dbraw/zinc/31/37/29/402313729.db2.gz OXLIBAFALJGWRL-NSHDSACASA-N 0 0 314.773 2.477 50 30 DEEARN N#Cc1cccc(NC(=O)N[C@H](C(N)=O)c2ccc(F)cc2)c1 ZINC000225510687 402319881 /nfs/dbraw/zinc/31/98/81/402319881.db2.gz TVFGIZVRJWBPFQ-AWEZNQCLSA-N 0 0 312.304 2.045 50 30 DEEARN C[C@H](NC(=O)N(C)C[C@@H]1CCC[C@H]1O)c1cccc(C#N)c1 ZINC000242191398 402444360 /nfs/dbraw/zinc/44/43/60/402444360.db2.gz 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/nfs/dbraw/zinc/81/41/11/424814111.db2.gz FIGHWFQKQYJCMB-BQYQJAHWSA-N 0 0 310.309 2.323 50 30 DEEARN C=C(Br)CSc1nc(C)c(CC(N)=O)s1 ZINC000048834366 424835525 /nfs/dbraw/zinc/83/55/25/424835525.db2.gz HBOKDCSLXCYBFO-UHFFFAOYSA-N 0 0 307.238 2.480 50 30 DEEARN Cc1ccc(C[C@H](C#N)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000049597281 424836251 /nfs/dbraw/zinc/83/62/51/424836251.db2.gz JTHXBZZDTQRMQO-QGZVFWFLSA-N 0 0 323.396 2.481 50 30 DEEARN C#CCNC(=O)[C@@]12CCC(=O)N1c1cc(Cl)ccc1S2 ZINC000063824475 276787414 /nfs/dbraw/zinc/78/74/14/276787414.db2.gz YCXAQSUFSKGNOL-AWEZNQCLSA-N 0 0 306.774 2.018 50 30 DEEARN Cn1ncc2c1CC/C(=C/c1ccc(N3CCOCC3)cc1)C2=O ZINC000044027570 294544801 /nfs/dbraw/zinc/54/48/01/294544801.db2.gz PYOCYUACFFGSKE-QINSGFPZSA-N 0 0 323.396 2.469 50 30 DEEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000004488902 295247232 /nfs/dbraw/zinc/24/72/32/295247232.db2.gz NFHLPDYHXHSOBB-GFCCVEGCSA-N 0 0 301.342 2.314 50 30 DEEARN N#CCN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 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CN(C)c1cc(C(=O)N(CCC#N)Cc2cccnc2)ccn1 ZINC000058421439 522116453 /nfs/dbraw/zinc/11/64/53/522116453.db2.gz DFEQZPZOMDIQJV-UHFFFAOYSA-N 0 0 309.373 2.099 50 30 DEEARN COc1ccccc1/C(C)=C/C(=O)N[C@H](C#N)[C@@H]1CCOC1 ZINC000069668547 524310386 /nfs/dbraw/zinc/31/03/86/524310386.db2.gz MTVQEDNDFHRKCI-AMWPYFQMSA-N 0 0 300.358 2.143 50 30 DEEARN N#CC1(NC(=O)CSc2ccncc2[N+](=O)[O-])CCCCC1 ZINC000058014371 526437070 /nfs/dbraw/zinc/43/70/70/526437070.db2.gz MGCSCWFKBCECCD-UHFFFAOYSA-N 0 0 320.374 2.425 50 30 DEEARN N#CC1(NC(=O)CSC[C@@H](O)c2ccccc2)CCCC1 ZINC000058263854 526437315 /nfs/dbraw/zinc/43/73/15/526437315.db2.gz OOGWJGGXOOSLIZ-CQSZACIVSA-N 0 0 304.415 2.406 50 30 DEEARN N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccccc1F ZINC000042136842 526458326 /nfs/dbraw/zinc/45/83/26/526458326.db2.gz WKTLEDONQINRPC-UHFFFAOYSA-N 0 0 319.361 2.325 50 30 DEEARN N#CCC[C@@H](C#N)CN1CCN(CCOc2ccccc2)CC1 ZINC000025231077 526463471 /nfs/dbraw/zinc/46/34/71/526463471.db2.gz GGPMLUNKYNPHRR-KRWDZBQOSA-N 0 0 312.417 2.127 50 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WOUHHEZYLUCKEM-UHFFFAOYSA-N 0 0 307.309 2.152 50 30 DEEARN N#Cc1ccc(-n2nccc2-c2cnc3n(c2=O)CCS3)cc1 ZINC000001393629 401706322 /nfs/dbraw/zinc/70/63/22/401706322.db2.gz LZEJAFSTCOOANR-UHFFFAOYSA-N 0 0 321.365 2.073 50 30 DEEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)CCC3)c1 ZINC000001430823 401707962 /nfs/dbraw/zinc/70/79/62/401707962.db2.gz MTPAZGBYSPYNLN-GFCCVEGCSA-N 0 0 301.342 2.314 50 30 DEEARN CN(C)c1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000002622104 401715216 /nfs/dbraw/zinc/71/52/16/401715216.db2.gz QAAFDYWYBUUHFG-UHFFFAOYSA-N 0 0 323.352 2.420 50 30 DEEARN COc1ccc(NC(=S)NCCCN2CCOCC2)cc1 ZINC000013686495 401802951 /nfs/dbraw/zinc/80/29/51/401802951.db2.gz UDLZWVQGPLAEOM-UHFFFAOYSA-N 0 0 309.435 2.115 50 30 DEEARN NS(=O)(=O)c1cccc(NC(=S)NCc2ccccc2)c1 ZINC000013682956 401803071 /nfs/dbraw/zinc/80/30/71/401803071.db2.gz KWCALLSWXVHSOY-UHFFFAOYSA-N 0 0 321.427 2.232 50 30 DEEARN Cc1ccoc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000014139055 401807507 /nfs/dbraw/zinc/80/75/07/401807507.db2.gz HHAQRUSIUFYATF-UHFFFAOYSA-N 0 0 309.369 2.418 50 30 DEEARN N#Cc1ncn(CC(=O)Nc2ccccc2-c2ccccc2)n1 ZINC000014143214 401807651 /nfs/dbraw/zinc/80/76/51/401807651.db2.gz XHJXZWCGLGWOIR-UHFFFAOYSA-N 0 0 303.325 2.455 50 30 DEEARN C=CCN1C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2C1=O ZINC000014188403 401808715 /nfs/dbraw/zinc/80/87/15/401808715.db2.gz FAKMBXGVNGKJEF-UHFFFAOYSA-N 0 0 312.369 2.341 50 30 DEEARN N#Cc1ccc(NC(=O)COCC(=O)Nc2ccccc2)cc1 ZINC000009833597 401766263 /nfs/dbraw/zinc/76/62/63/401766263.db2.gz LEZGDDNRSAGMFR-UHFFFAOYSA-N 0 0 309.325 2.152 50 30 DEEARN N#Cc1cccnc1SCC(=O)Nc1ncc([N+](=O)[O-])s1 ZINC000010231653 401768623 /nfs/dbraw/zinc/76/86/23/401768623.db2.gz OKDJPTJNIWTVMH-UHFFFAOYSA-N 0 0 321.343 2.049 50 30 DEEARN CCc1nn2c(nc(COc3ccccc3C#N)cc2=O)s1 ZINC000012946917 401794314 /nfs/dbraw/zinc/79/43/14/401794314.db2.gz CXXPYNLJNZMESW-UHFFFAOYSA-N 0 0 312.354 2.164 50 30 DEEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cccs1 ZINC000013123233 401796546 /nfs/dbraw/zinc/79/65/46/401796546.db2.gz 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/nfs/dbraw/zinc/86/84/61/401868461.db2.gz HTXWSOPVNZIZKN-OAHLLOKOSA-N 0 0 311.341 2.422 50 30 DEEARN C[C@H](NC(=O)N1CCN(c2cccc(F)c2C#N)CC1)C1CC1 ZINC000031105469 401868846 /nfs/dbraw/zinc/86/88/46/401868846.db2.gz GRBGFWYWZSVOFB-LBPRGKRZSA-N 0 0 316.380 2.327 50 30 DEEARN C=CCOc1ccc([C@@H]2NC(=S)N=C(C)C2C(=O)OC)cc1 ZINC000014877631 401813979 /nfs/dbraw/zinc/81/39/79/401813979.db2.gz DFWTYFUBPXQZEZ-AWEZNQCLSA-N 0 0 318.398 2.217 50 30 DEEARN CS[C@@H](C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000033226782 401889652 /nfs/dbraw/zinc/88/96/52/401889652.db2.gz QRYBQQJSYKWOAM-AWEZNQCLSA-N 0 0 317.458 2.344 50 30 DEEARN Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)Nc1cccnc1 ZINC000089741279 401959988 /nfs/dbraw/zinc/95/99/88/401959988.db2.gz QCVHUMQJIJXMOX-AWEZNQCLSA-N 0 0 318.340 2.123 50 30 DEEARN CSCC[C@@H](C)N(C)S(=O)(=O)c1cccc(F)c1C#N ZINC000089895641 401971533 /nfs/dbraw/zinc/97/15/33/401971533.db2.gz ICUHBJJIEGHAMH-SNVBAGLBSA-N 0 0 316.423 2.459 50 30 DEEARN CN(CC(=O)NCCC#N)Cc1ccccc1N1CCCCC1 ZINC000044889357 401949258 /nfs/dbraw/zinc/94/92/58/401949258.db2.gz CMFSCUCMVCZKRO-UHFFFAOYSA-N 0 0 314.433 2.139 50 30 DEEARN N#Cc1cccc(OC2CCN(C[C@H](O)C(F)(F)F)CC2)c1 ZINC000121216096 402021156 /nfs/dbraw/zinc/02/11/56/402021156.db2.gz XVVHJAKGCYEAIZ-AWEZNQCLSA-N 0 0 314.307 2.325 50 30 DEEARN COc1ccc(N2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1 ZINC000049927544 402022597 /nfs/dbraw/zinc/02/25/97/402022597.db2.gz PIFLTEYZSQJQOA-UHFFFAOYSA-N 0 0 313.401 2.428 50 30 DEEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCCn1cccn1 ZINC000095373534 402029648 /nfs/dbraw/zinc/02/96/48/402029648.db2.gz VYADBUUELWEQAW-UHFFFAOYSA-N 0 0 310.313 2.304 50 30 DEEARN N#CCCSc1ccccc1NC(=O)CN1CSCC1=O ZINC000095953585 402036112 /nfs/dbraw/zinc/03/61/12/402036112.db2.gz BHMNKFARHHMALF-UHFFFAOYSA-N 0 0 321.427 2.164 50 30 DEEARN N#Cc1ccccc1OCC(=O)NCCCOCc1ccco1 ZINC000053849882 402060077 /nfs/dbraw/zinc/06/00/77/402060077.db2.gz UTCZLLOPFWJFIT-UHFFFAOYSA-N 0 0 314.341 2.253 50 30 DEEARN CC(=O)NC1CCN(c2ccc(Br)cc2C#N)CC1 ZINC000096008438 402046138 /nfs/dbraw/zinc/04/61/38/402046138.db2.gz AIRKWJQSIHCOMN-UHFFFAOYSA-N 0 0 322.206 2.426 50 30 DEEARN C=C(C)COc1cccc(C(=O)N[C@@H](C)c2nncn2C)c1 ZINC000055326744 402079809 /nfs/dbraw/zinc/07/98/09/402079809.db2.gz RIQPVVUXPLJVRY-LBPRGKRZSA-N 0 0 300.362 2.261 50 30 DEEARN N#Cc1cccnc1N1CCCN(C(=O)c2ccccc2O)CC1 ZINC000055739990 402085756 /nfs/dbraw/zinc/08/57/56/402085756.db2.gz CRTWJUSVBIBCJZ-UHFFFAOYSA-N 0 0 322.368 2.011 50 30 DEEARN N#Cc1cccnc1N1CCCN(C(=O)Nc2cccnc2)CC1 ZINC000056517706 402089038 /nfs/dbraw/zinc/08/90/38/402089038.db2.gz PDBVWSLRJLDEPR-UHFFFAOYSA-N 0 0 322.372 2.092 50 30 DEEARN N#Cc1nccnc1NCC1(CN2CCOCC2)CCCCC1 ZINC000096459012 402092230 /nfs/dbraw/zinc/09/22/30/402092230.db2.gz XAMMVGQRPVZHDI-UHFFFAOYSA-N 0 0 315.421 2.043 50 30 DEEARN Cc1cccnc1CN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N ZINC000096499752 402097061 /nfs/dbraw/zinc/09/70/61/402097061.db2.gz BPNPWNNGQDUUNQ-UKRRQHHQSA-N 0 0 316.405 2.239 50 30 DEEARN C#CCN(c1nccs1)S(=O)(=O)c1sccc1OC 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CNC(=O)C(C#N)=C(O)C=Cc1cccc(OC2CCCC2)c1 ZINC000102766717 402171610 /nfs/dbraw/zinc/17/16/10/402171610.db2.gz VIFBYMKQWZXEKH-SCOAYWHSSA-N 0 0 312.369 2.476 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)c1ccccc1S(=O)(=O)C(C)C ZINC000069414830 402221883 /nfs/dbraw/zinc/22/18/83/402221883.db2.gz SQIHNPGPCYAMOG-ZDUSSCGKSA-N 0 0 322.430 2.490 50 30 DEEARN C=CCNC(=O)C1(NC(=O)c2cc(C3CC3)n[nH]2)CCCCC1 ZINC000069515275 402228403 /nfs/dbraw/zinc/22/84/03/402228403.db2.gz UIUTZMUZAWDYPH-UHFFFAOYSA-N 0 0 316.405 2.022 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2ccnc2)C1 ZINC000069706695 402240201 /nfs/dbraw/zinc/24/02/01/402240201.db2.gz KFQINULDQKUUPO-HOCLYGCPSA-N 0 0 324.384 2.386 50 30 DEEARN CCC[C@H](NC(N)=O)C(=O)N(Cc1ccc(C#N)cc1)C(C)C ZINC000069009060 402211709 /nfs/dbraw/zinc/21/17/09/402211709.db2.gz FKUXEGFASBYWOB-HNNXBMFYSA-N 0 0 316.405 2.132 50 30 DEEARN CN1C(=O)CN(CCOc2ccccc2C#N)[C@@H]1c1ccccc1 ZINC000225572318 402321498 /nfs/dbraw/zinc/32/14/98/402321498.db2.gz 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/nfs/dbraw/zinc/70/78/82/402707882.db2.gz YHPJGBSUPIKFHU-OAHLLOKOSA-N 0 0 321.442 2.098 50 30 DEEARN Cc1nsc(N2CCN([C@@H](C)C(F)(F)F)CC2)c1C#N ZINC000253415492 402664134 /nfs/dbraw/zinc/66/41/34/402664134.db2.gz KEXISPLWQRIMNZ-VIFPVBQESA-N 0 0 304.341 2.396 50 30 DEEARN CC1N=NC(=S)N1N=Cc1c(F)c(F)c(F)c(F)c1F ZINC000254499584 402670594 /nfs/dbraw/zinc/67/05/94/402670594.db2.gz OWPUXIWULHNMFH-UHFFFAOYSA-N 0 0 308.235 2.453 50 30 DEEARN C[C@@H]1CCC[C@@H]1C1=NC(=C2C=CC(=NS(C)(=O)=O)C=C2)NO1 ZINC000328599663 404112340 /nfs/dbraw/zinc/11/23/40/404112340.db2.gz STIHWUWYXHZICU-MFKMUULPSA-N 0 0 321.402 2.094 50 30 DEEARN Cc1ccc(NC(=O)[C@@H]2CCCN(Cc3cn(C)nn3)C2)nc1 ZINC000328901807 404170846 /nfs/dbraw/zinc/17/08/46/404170846.db2.gz ZNWPHBQUNYFNNH-CYBMUJFWSA-N 0 0 314.393 2.019 50 30 DEEARN Cc1ccc(C(=O)N2CCCn3nc(C#N)cc3C2)n1C(F)F ZINC000426475471 405362196 /nfs/dbraw/zinc/36/21/96/405362196.db2.gz QKVVJZMHXGEXLR-UHFFFAOYSA-N 0 0 319.315 2.306 50 30 DEEARN Cn1ccc(C(=O)N2CCC(Nc3ccccc3C#N)CC2)n1 ZINC000585128847 405873878 /nfs/dbraw/zinc/87/38/78/405873878.db2.gz PDBGHQUPALJRAF-UHFFFAOYSA-N 0 0 309.373 2.008 50 30 DEEARN CCc1nn(Cc2nc3ccc(O)cc3o2)c(=O)c(C#N)c1CC ZINC000521394053 406344953 /nfs/dbraw/zinc/34/49/53/406344953.db2.gz LBXJXJOQOPKEKO-UHFFFAOYSA-N 0 0 324.340 2.135 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](C(N)=O)c1ccc(F)cc1 ZINC000129667865 196066948 /nfs/dbraw/zinc/06/69/48/196066948.db2.gz HGYYVQJOGPHCRU-CQSZACIVSA-N 0 0 314.276 2.244 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)[C@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000131619509 196185486 /nfs/dbraw/zinc/18/54/86/196185486.db2.gz GPTVXZLATFXHLV-GJZGRUSLSA-N 0 0 322.453 2.072 50 30 DEEARN C=CCN(Cc1cccs1)S(=O)(=O)[C@@H]1CCO[C@@H]1C ZINC000135504781 196481790 /nfs/dbraw/zinc/48/17/90/196481790.db2.gz MJOIEMRHWHKIFZ-DGCLKSJQSA-N 0 0 301.433 2.243 50 30 DEEARN N#C[C@H]1CCC[C@H]1NC(=O)Nc1c[nH]nc1-c1nccs1 ZINC000333501075 226107298 /nfs/dbraw/zinc/10/72/98/226107298.db2.gz CTJLQBNRNLOFLJ-RKDXNWHRSA-N 0 0 302.363 2.347 50 30 DEEARN Cn1cnnc1[C@@H]1CCCN(C(=O)CCc2ccc(C#N)cc2)C1 ZINC000044934805 424814536 /nfs/dbraw/zinc/81/45/36/424814536.db2.gz NLYPOQOOMJSNMN-MRXNPFEDSA-N 0 0 323.400 2.026 50 30 DEEARN O=C(NCCNc1ccc(-c2ccccc2)nn1)c1cccnc1 ZINC000330032506 424907392 /nfs/dbraw/zinc/90/73/92/424907392.db2.gz OLOSPMBQEMFICA-UHFFFAOYSA-N 0 0 319.368 2.955 50 30 DEEARN C/C(=N\n1c(C)nc2sc3c(c2c1=O)CCCC3)N(C)C ZINC000004184581 276830209 /nfs/dbraw/zinc/83/02/09/276830209.db2.gz QCJSZEZXOLRKPL-LICLKQGHSA-N 0 0 304.419 2.388 50 30 DEEARN CN1c2ccccc2/C(=N\N=C\c2ccc3c(c2)OCO3)C1=O ZINC000016189232 277216983 /nfs/dbraw/zinc/21/69/83/277216983.db2.gz XGVUPAGHMKLMMB-LBFRFMMHSA-N 0 0 307.309 2.215 50 30 DEEARN CNC(=S)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000001005407 277262463 /nfs/dbraw/zinc/26/24/63/277262463.db2.gz QVMJZHAGLOLMDR-YIXHJXPBSA-N 0 0 307.162 2.329 50 30 DEEARN N#Cc1ccc(CN2Cc3ccccc3C[C@@H]2C(N)=O)c(F)c1 ZINC000014166612 279517122 /nfs/dbraw/zinc/51/71/22/279517122.db2.gz SPAREDQSSGIUFL-QGZVFWFLSA-N 0 0 309.344 2.110 50 30 DEEARN CCC(=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)N1CCCC1 ZINC000000508017 280824916 /nfs/dbraw/zinc/82/49/16/280824916.db2.gz DIXAWOKKVCXKMB-CMPYXILNSA-N 0 0 307.390 2.104 50 30 DEEARN N#Cc1ccc(NC(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(N)=O)cc1 ZINC000239667679 294932388 /nfs/dbraw/zinc/93/23/88/294932388.db2.gz BRGRXDFHVPHJAP-CFVMTHIKSA-N 0 0 312.373 2.209 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000006813953 295421949 /nfs/dbraw/zinc/42/19/49/295421949.db2.gz KKZOIISECWQIKR-AWEZNQCLSA-N 0 0 324.292 2.461 50 30 DEEARN N#Cc1ccccc1NC(=O)[C@H](CC(=O)[O-])[NH2+]Cc1ccccc1 ZINC000004688974 303206281 /nfs/dbraw/zinc/20/62/81/303206281.db2.gz WHBNARTTXRIRMW-INIZCTEOSA-N 0 0 323.352 2.130 50 30 DEEARN CC1(C)C(CNC(=O)N2CCCn3nc(C#N)cc3C2)C1(C)C ZINC000534640396 334311011 /nfs/dbraw/zinc/31/10/11/334311011.db2.gz ZHVVAZLYQXXWBH-UHFFFAOYSA-N 0 0 315.421 2.352 50 30 DEEARN COc1cc(C#N)ccc1CN1CCOC[C@H]1c1cccn1C ZINC000131665707 337383153 /nfs/dbraw/zinc/38/31/53/337383153.db2.gz YMYVFJJYTZINTN-KRWDZBQOSA-N 0 0 311.385 2.479 50 30 DEEARN C=CCNC(=O)NC[C@@H](c1cccc(Cl)c1)N1CCOCC1 ZINC000065604232 518908180 /nfs/dbraw/zinc/90/81/80/518908180.db2.gz VPLSSYHBOLIDCX-HNNXBMFYSA-N 0 0 323.824 2.199 50 30 DEEARN C=CCNC(=O)c1nc(C(=O)N(C)Cc2ccc(C)o2)cs1 ZINC000065609107 518946874 /nfs/dbraw/zinc/94/68/74/518946874.db2.gz CDPXZTXWXXWXLG-UHFFFAOYSA-N 0 0 319.386 2.233 50 30 DEEARN CCCC(=O)N1CCC[C@@H]1C(=O)[C@H](C#N)c1nc(C)cs1 ZINC000069562451 519867474 /nfs/dbraw/zinc/86/74/74/519867474.db2.gz YEVLYGNHMHZGFI-NWDGAFQWSA-N 0 0 305.403 2.419 50 30 DEEARN CCCC(=O)N1CCC[C@H]1C(=O)[C@H](C#N)c1nc(C)cs1 ZINC000069562453 519868951 /nfs/dbraw/zinc/86/89/51/519868951.db2.gz YEVLYGNHMHZGFI-RYUDHWBXSA-N 0 0 305.403 2.419 50 30 DEEARN COCCn1cnnc1S[C@H](C#N)Cc1ccc(C)cc1 ZINC000008394288 522142431 /nfs/dbraw/zinc/14/24/31/522142431.db2.gz HEPPSBQTIBQVKT-AWEZNQCLSA-N 0 0 302.403 2.460 50 30 DEEARN COCc1cc(C)nc(N=NCc2ccc(O)cc2O)c1C#N ZINC000015227407 522917077 /nfs/dbraw/zinc/91/70/77/522917077.db2.gz RMWPTUBJSHFIKH-QGMBQPNBSA-N 0 0 312.329 2.265 50 30 DEEARN N#CCc1ccc(NC(=O)[C@H]2CCCCC(=O)N2)c(Cl)c1 ZINC000408519962 534725291 /nfs/dbraw/zinc/72/52/91/534725291.db2.gz ZNTBKDZQFYFVBQ-CYBMUJFWSA-N 0 0 305.765 2.403 50 30 DEEARN C[C@@H](Oc1cccc(Cl)c1)C(=O)ONC(=N)c1ccccn1 ZINC000008576402 525943078 /nfs/dbraw/zinc/94/30/78/525943078.db2.gz OVRUMFQJCWGQSH-SNVBAGLBSA-N 0 0 319.748 2.366 50 30 DEEARN N#CCNC(=O)CN[C@H](c1cccc(Cl)c1)c1ccccn1 ZINC000079111156 526471614 /nfs/dbraw/zinc/47/16/14/526471614.db2.gz RUTCHJFEYNEXHP-MRXNPFEDSA-N 0 0 314.776 2.054 50 30 DEEARN N=C(NOC(=O)COc1cccc2ccccc21)c1ccccn1 ZINC000004893475 526808423 /nfs/dbraw/zinc/80/84/23/526808423.db2.gz GTZCMLVRDUPMJU-UHFFFAOYSA-N 0 0 321.336 2.477 50 30 DEEARN N=C(NOC(=O)Oc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000008573028 526808810 /nfs/dbraw/zinc/80/88/10/526808810.db2.gz IRFQHCAHZRZYQF-UHFFFAOYSA-N 0 0 301.258 2.431 50 30 DEEARN C=CC[C@@H](CC)NC(=O)N[C@H]1CCCN(c2ccc(C)nn2)C1 ZINC000341216878 527047789 /nfs/dbraw/zinc/04/77/89/527047789.db2.gz BBQAEBDENQWYKY-CABCVRRESA-N 0 0 317.437 2.408 50 30 DEEARN CCO/C=C/[C@](O)(CNC(=O)c1nc(C)oc1C)C(F)(F)F ZINC000328600393 625797167 /nfs/dbraw/zinc/79/71/67/625797167.db2.gz XTFXIOCQTRZPKY-FYJFLYSWSA-N 0 0 322.283 2.440 50 30 DEEARN N#Cc1ccnc(O[C@@H]2CCN(C(=O)c3ccccc3F)C2)c1 ZINC000238821884 648559853 /nfs/dbraw/zinc/55/98/53/648559853.db2.gz CVMAYXLDWHKJKO-CYBMUJFWSA-N 0 0 311.316 2.386 50 30 DEEARN CC1CCN(C(=O)CON=Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000254765197 685197363 /nfs/dbraw/zinc/19/73/63/685197363.db2.gz WQYWOKGVQHGOBK-UHFFFAOYSA-N 0 0 305.334 2.204 50 30 DEEARN C=CCCC(=O)[C@H]1CCCN1C(=O)CCNC(=O)OC(C)(C)C ZINC000585087866 789689573 /nfs/dbraw/zinc/68/95/73/789689573.db2.gz YTKGHRTXKGZUEN-CYBMUJFWSA-N 0 0 324.421 2.428 50 30 DEEARN C=CCN1CCC[C@H]1C(=O)Nc1ccc(C(=O)NC(C)C)cc1 ZINC000952961165 792805636 /nfs/dbraw/zinc/80/56/36/792805636.db2.gz QREGTQQSTROLJG-INIZCTEOSA-N 0 0 315.417 2.414 50 30 DEEARN N#C[C@H]1COCCN1C(=O)CCc1ccc(Br)cc1 ZINC000079014309 185146697 /nfs/dbraw/zinc/14/66/97/185146697.db2.gz XNRAMYNZUQUDST-ZDUSSCGKSA-N 0 0 323.190 2.133 50 30 DEEARN C=CCNC(=O)[C@H](C)Sc1nccn1Cc1ccccn1 ZINC000079038044 185147945 /nfs/dbraw/zinc/14/79/45/185147945.db2.gz ZOASINCGPFEISK-LBPRGKRZSA-N 0 0 302.403 2.109 50 30 DEEARN N#Cc1nccnc1N[C@H]1CCN(c2c(F)cccc2F)C1 ZINC000088751163 185264030 /nfs/dbraw/zinc/26/40/30/185264030.db2.gz UIOYQZKIPFAWHU-JTQLQIEISA-N 0 0 301.300 2.317 50 30 DEEARN C[C@H](c1ccccc1)[C@H](C)NC(=O)NCCn1cc(C#N)cn1 ZINC000095406225 185356043 /nfs/dbraw/zinc/35/60/43/185356043.db2.gz VMWNQCGKBKZXHF-KBPBESRZSA-N 0 0 311.389 2.246 50 30 DEEARN COc1cc2c(cc1CNC(=O)c1cc(C#N)c[nH]1)O[C@@H](C)C2 ZINC000095430846 185363237 /nfs/dbraw/zinc/36/32/37/185363237.db2.gz ALBFOSVDKCWPSC-JTQLQIEISA-N 0 0 311.341 2.148 50 30 DEEARN CSC[C@@H](C)N(C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000095436518 185365046 /nfs/dbraw/zinc/36/50/46/185365046.db2.gz OXVLTPTXBAHGEA-GFCCVEGCSA-N 0 0 312.460 2.015 50 30 DEEARN N#C[C@@]1(NC(=O)c2ccn(-c3cccc(F)c3)n2)CCSC1 ZINC000067841738 190725872 /nfs/dbraw/zinc/72/58/72/190725872.db2.gz JVXBYYFRQFSYEV-HNNXBMFYSA-N 0 0 316.361 2.140 50 30 DEEARN CCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)OCC ZINC000071767142 191029008 /nfs/dbraw/zinc/02/90/08/191029008.db2.gz LJOQAESDTJDHAQ-UHFFFAOYSA-N 0 0 304.799 2.421 50 30 DEEARN CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N ZINC000000385006 180773624 /nfs/dbraw/zinc/77/36/24/180773624.db2.gz FCURTVJPVKIWTP-UHFFFAOYSA-N 0 0 306.329 2.471 50 30 DEEARN COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2 ZINC000000614412 180829479 /nfs/dbraw/zinc/82/94/79/180829479.db2.gz GDAUPGIZRBSUHG-UHFFFAOYSA-N 0 0 318.398 2.446 50 30 DEEARN CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000002637578 180942463 /nfs/dbraw/zinc/94/24/63/180942463.db2.gz GLWQDDJIQUJKTJ-UHFFFAOYSA-N 0 0 323.352 2.420 50 30 DEEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCC(C(N)=O)CC1 ZINC000003293016 181001363 /nfs/dbraw/zinc/00/13/63/181001363.db2.gz CFJUKTAXDKLUGS-UHFFFAOYSA-N 0 0 314.320 2.054 50 30 DEEARN COc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCS2)cc1 ZINC000003342775 181009354 /nfs/dbraw/zinc/00/93/54/181009354.db2.gz OYAMTKWKIXRQKE-QPJJXVBHSA-N 0 0 307.396 2.412 50 30 DEEARN C=CCNC(=O)NC(=O)CSc1nc2ccccc2s1 ZINC000003343258 181009390 /nfs/dbraw/zinc/00/93/90/181009390.db2.gz GITHJBFGZXGXCU-UHFFFAOYSA-N 0 0 307.400 2.400 50 30 DEEARN CCOC(=O)c1ncc(-c2ccc(OC)c(OC)c2)nc1C#N ZINC000000387556 353989679 /nfs/dbraw/zinc/98/96/79/353989679.db2.gz MYHPFHRKROFVHE-UHFFFAOYSA-N 0 0 313.313 2.209 50 30 DEEARN O=C(CNC(=O)OCc1ccccc1)ONCc1ccccc1 ZINC000005683172 353994052 /nfs/dbraw/zinc/99/40/52/353994052.db2.gz SWSYSDPRLSLIHT-UHFFFAOYSA-N 0 0 314.341 2.161 50 30 DEEARN C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 ZINC000004163865 181080032 /nfs/dbraw/zinc/08/00/32/181080032.db2.gz WHSLHTHZZIKJBD-AWEZNQCLSA-N 0 0 302.330 2.052 50 30 DEEARN CN(C)C(=O)ONC(=N)c1ccc(C2SCCS2)cc1 ZINC000004382688 181104296 /nfs/dbraw/zinc/10/42/96/181104296.db2.gz MQMMTFMFXCGYCV-UHFFFAOYSA-N 0 0 311.432 2.484 50 30 DEEARN CCOC(=O)c1nnsc1NC=Nc1cccc([N+](=O)[O-])c1 ZINC000004477825 181111947 /nfs/dbraw/zinc/11/19/47/181111947.db2.gz VVVMYFMVQQDCDY-UHFFFAOYSA-N 0 0 321.318 2.395 50 30 DEEARN COc1ccccc1C(=O)O/N=C1\c2ccccc2N(C)C1=O ZINC000004568020 181125638 /nfs/dbraw/zinc/12/56/38/181125638.db2.gz AXBTZVFTTUAHFI-OBGWFSINSA-N 0 0 310.309 2.233 50 30 DEEARN CC1(C)OC(C)(C)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O ZINC000004574429 181125902 /nfs/dbraw/zinc/12/59/02/181125902.db2.gz DUBVOQNSSKIHGG-LCYFTJDESA-N 0 0 303.358 2.091 50 30 DEEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cccc(F)c1 ZINC000004716234 181141682 /nfs/dbraw/zinc/14/16/82/181141682.db2.gz QLMTZZKQHVZWDD-CQSZACIVSA-N 0 0 314.320 2.435 50 30 DEEARN Cc1nn(C)c([N-][NH+]=Cc2ccc(N(C)C)cc2)c1[N+](=O)[O-] ZINC000004733425 181144549 /nfs/dbraw/zinc/14/45/49/181144549.db2.gz VPNAVCYNKKDUKG-OQLLNIDSSA-N 0 0 302.338 2.149 50 30 DEEARN C[C@@H](C#N)CNS(=O)(=O)c1cc(Br)ccc1F ZINC000072307434 354900805 /nfs/dbraw/zinc/90/08/05/354900805.db2.gz KZGJYNWWCDWOBS-ZETCQYMHSA-N 0 0 321.171 2.026 50 30 DEEARN COC[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC12CCOCC2 ZINC000075874083 355111424 /nfs/dbraw/zinc/11/14/24/355111424.db2.gz KBLRWDOPPJYRHF-MRXNPFEDSA-N 0 0 314.385 2.073 50 30 DEEARN C#Cc1cccc(NC(=O)NCc2ccccc2OCCO)c1 ZINC000076021400 355119721 /nfs/dbraw/zinc/11/97/21/355119721.db2.gz GJXVASFZILNQHK-UHFFFAOYSA-N 0 0 310.353 2.361 50 30 DEEARN N#C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)[C@@H]1CCOC1 ZINC000078796729 355278186 /nfs/dbraw/zinc/27/81/86/355278186.db2.gz ICOROMMBODIWPB-BEAPCOKYSA-N 0 0 304.777 2.488 50 30 DEEARN C[C@@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000005107542 181204177 /nfs/dbraw/zinc/20/41/77/181204177.db2.gz SOXFDEINCKNANP-GFCCVEGCSA-N 0 0 324.336 2.235 50 30 DEEARN Cn1cc(Cl)cc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 ZINC000097378103 355705090 /nfs/dbraw/zinc/70/50/90/355705090.db2.gz QNJBJWOGLRYBHJ-UHFFFAOYSA-N 0 0 315.760 2.454 50 30 DEEARN CCN(CC(F)(F)F)C(=O)[C@H]1CCCN([C@H](C)CC#N)C1 ZINC000110640504 355744288 /nfs/dbraw/zinc/74/42/88/355744288.db2.gz DPDCZUBSIBLIQW-NEPJUHHUSA-N 0 0 305.344 2.411 50 30 DEEARN CCc1cnc(CN(C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 ZINC000107142833 355727424 /nfs/dbraw/zinc/72/74/24/355727424.db2.gz AFIDDIIXDNHACZ-CABCVRRESA-N 0 0 315.421 2.187 50 30 DEEARN Cc1nc(C#N)c(C#N)n1Cc1nc2cc([N+](=O)[O-])ccc2o1 ZINC000135482439 355865281 /nfs/dbraw/zinc/86/52/81/355865281.db2.gz BMRDVEUHFJHJRG-UHFFFAOYSA-N 0 0 308.257 2.033 50 30 DEEARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC#N ZINC000005201106 181216406 /nfs/dbraw/zinc/21/64/06/181216406.db2.gz RJSGOKBCERIJOL-XYOKQWHBSA-N 0 0 320.395 2.429 50 30 DEEARN Cc1nnc(CSc2nnc(C)c(C)c2C#N)n1C1CC1 ZINC000170593650 355986889 /nfs/dbraw/zinc/98/68/89/355986889.db2.gz RBDLXXBRXHECOR-UHFFFAOYSA-N 0 0 300.391 2.492 50 30 DEEARN N#Cc1ccc([N+](=O)[O-])cc1NCCCOC1CCOCC1 ZINC000170652505 355991117 /nfs/dbraw/zinc/99/11/17/355991117.db2.gz YKBPVAUITBEBSC-UHFFFAOYSA-N 0 0 305.334 2.464 50 30 DEEARN CC/N=C1/S/C(=C/C(=O)OC)C(=O)N1c1cccc(OC)c1 ZINC000005243925 181220962 /nfs/dbraw/zinc/22/09/62/181220962.db2.gz GJBNIZLWVPWWAU-JDHQLRNLSA-N 0 0 320.370 2.208 50 30 DEEARN CCCCC#C[C@@](C)(O)C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005244156 181221169 /nfs/dbraw/zinc/22/11/69/181221169.db2.gz OOQQMOMCIHDPIR-FUHWJXTLSA-N 0 0 303.402 2.217 50 30 DEEARN N#Cc1cccnc1N1CCCN(C(=O)C2=CCCCC2)CC1 ZINC000195572655 356258687 /nfs/dbraw/zinc/25/86/87/356258687.db2.gz PDSOYLPRQXROOJ-UHFFFAOYSA-N 0 0 310.401 2.492 50 30 DEEARN C=CCNc1nnc(SCC(=O)Nc2cc(C)on2)s1 ZINC000005782842 181283684 /nfs/dbraw/zinc/28/36/84/181283684.db2.gz RMSUYOCDYRFPEL-UHFFFAOYSA-N 0 0 311.392 2.163 50 30 DEEARN C[C@@]1(C#N)CCCN(C(=O)CCC(=O)N2CCCCCC2)C1 ZINC000670454179 540935675 /nfs/dbraw/zinc/93/56/75/540935675.db2.gz SINBEBNJCWSCLZ-KRWDZBQOSA-N 0 0 305.422 2.321 50 30 DEEARN COc1ccc(/C=C\C(=O)C(C(N)=O)=C2SCS2)cc1 ZINC000006678123 181369248 /nfs/dbraw/zinc/36/92/48/181369248.db2.gz OYAMTKWKIXRQKE-DAXSKMNVSA-N 0 0 307.396 2.412 50 30 DEEARN C=CC[C@]1(CO)CCCN(C(=O)c2ccc(CN(C)C)o2)C1 ZINC000091548487 193071339 /nfs/dbraw/zinc/07/13/39/193071339.db2.gz FNCYFRKMEQAKQT-KRWDZBQOSA-N 0 0 306.406 2.132 50 30 DEEARN Cc1ccc(-c2noc(-c3ccc(C#CC(C)(C)O)o3)n2)nn1 ZINC000091943884 193129582 /nfs/dbraw/zinc/12/95/82/193129582.db2.gz FFWYAFWAGCZPJQ-UHFFFAOYSA-N 0 0 310.313 2.217 50 30 DEEARN C=CCN(C)C(=O)N[C@H](c1cnn(C)c1)c1ccc(F)cc1 ZINC000253429339 202887120 /nfs/dbraw/zinc/88/71/20/202887120.db2.gz CPSAFUFTIPDMHU-HNNXBMFYSA-N 0 0 302.353 2.476 50 30 DEEARN Cc1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1N ZINC000007306801 181453574 /nfs/dbraw/zinc/45/35/74/181453574.db2.gz VMUPCJRGSMOVAS-UHFFFAOYSA-N 0 0 315.354 2.306 50 30 DEEARN N#Cc1nc(-c2cccc(F)c2)oc1N1CCC(C(N)=O)CC1 ZINC000096346398 193615149 /nfs/dbraw/zinc/61/51/49/193615149.db2.gz HWKFNWQCFIDZIT-UHFFFAOYSA-N 0 0 314.320 2.054 50 30 DEEARN CCc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1 ZINC000015934347 182025427 /nfs/dbraw/zinc/02/54/27/182025427.db2.gz TVFIOQIZQONSJA-ZROIWOOFSA-N 0 0 323.330 2.063 50 30 DEEARN CCN(CC(=O)NC(C)C)Cc1ncnn1-c1ccccc1 ZINC000330031592 284372512 /nfs/dbraw/zinc/37/25/12/284372512.db2.gz AQEWVPTXNHDQDQ-UHFFFAOYSA-N 0 0 301.394 2.454 50 30 DEEARN Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(NCCO)nc12 ZINC000018059849 182091455 /nfs/dbraw/zinc/09/14/55/182091455.db2.gz TXFWUHPJUNROKH-UDWIEESQSA-N 0 0 322.368 2.158 50 30 DEEARN N#Cc1cc([N+](=O)[O-])cn(Cc2ccc(F)cc2Cl)c1=O ZINC000019229746 182108873 /nfs/dbraw/zinc/10/88/73/182108873.db2.gz QVXPLWRVUSZKIV-UHFFFAOYSA-N 0 0 307.668 2.469 50 30 DEEARN CCCN1CN=C(Nc2nc(C)c3cc(CC)ccc3n2)NC1 ZINC000019325509 182115689 /nfs/dbraw/zinc/11/56/89/182115689.db2.gz GCTZTVIXZOPQCZ-UHFFFAOYSA-N 0 0 312.421 2.308 50 30 DEEARN O=C(c1cnccn1)N(CC#Cc1ccccc1)C[C@@H]1CCCO1 ZINC000019741445 182142252 /nfs/dbraw/zinc/14/22/52/182142252.db2.gz QAJWTJNMSCIGAF-KRWDZBQOSA-N 0 0 321.380 2.150 50 30 DEEARN N#Cc1c(NC(=O)CN2CCOCC2)sc2c1CCCCC2 ZINC000019902591 182162276 /nfs/dbraw/zinc/16/22/76/182162276.db2.gz FCERYEVQWDFLQY-UHFFFAOYSA-N 0 0 319.430 2.159 50 30 DEEARN C=CCn1c([O-])c(C[N@H+]2CCC[C@H](C)C2)c(C)c(C#N)c1=O ZINC000019973711 182172236 /nfs/dbraw/zinc/17/22/36/182172236.db2.gz BQZOXFHOUBQPPD-LBPRGKRZSA-N 0 0 301.390 2.152 50 30 DEEARN CCOC(=O)CC[C@](C#N)(c1cccs1)N1CCOCC1 ZINC000020413009 182215320 /nfs/dbraw/zinc/21/53/20/182215320.db2.gz BIHSADMHBMUVJL-HNNXBMFYSA-N 0 0 308.403 2.142 50 30 DEEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCOCC3)sc2C1 ZINC000020432090 182217033 /nfs/dbraw/zinc/21/70/33/182217033.db2.gz KOHMBPWRRUKBMJ-LLVKDONJSA-N 0 0 319.430 2.015 50 30 DEEARN C=CCN1C[C@@H](c2nc(-c3c(C)nn(CC)c3C)c[nH]2)CC1=O ZINC000020537775 182228675 /nfs/dbraw/zinc/22/86/75/182228675.db2.gz ZHZIMFFRRKBROF-ZDUSSCGKSA-N 0 0 313.405 2.412 50 30 DEEARN COCc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000023047819 182345485 /nfs/dbraw/zinc/34/54/85/182345485.db2.gz DKUGJKJNCIXNMS-KRWDZBQOSA-N 0 0 318.373 2.044 50 30 DEEARN Cc1nn(Cc2coc(-c3ccccc3)n2)c(=O)c(C#N)c1C ZINC000025002845 182398433 /nfs/dbraw/zinc/39/84/33/182398433.db2.gz WCVOCQOJGIZLIS-UHFFFAOYSA-N 0 0 306.325 2.435 50 30 DEEARN CCCCC[C@@H](C)NC(=O)CSc1nc(N)cc(N)c1C#N ZINC000032776247 182662375 /nfs/dbraw/zinc/66/23/75/182662375.db2.gz ZULFIMXBKOLOQL-SNVBAGLBSA-N 0 0 321.450 2.295 50 30 DEEARN COc1ccc([C@H](O)CNC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000032912681 182679162 /nfs/dbraw/zinc/67/91/62/182679162.db2.gz LNJUTBMGGPFMMV-MRXNPFEDSA-N 0 0 311.341 2.422 50 30 DEEARN COC(=O)[C@@]12CCC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2 ZINC000038286743 291677833 /nfs/dbraw/zinc/67/78/33/291677833.db2.gz DEMROIUOHAMDAU-MRXNPFEDSA-N 0 0 309.362 2.076 50 30 DEEARN N#Cc1c(F)cccc1NCCNC(=O)c1cc(C2CC2)n[nH]1 ZINC000053469102 183903485 /nfs/dbraw/zinc/90/34/85/183903485.db2.gz LPOSVXAHABMOIN-UHFFFAOYSA-N 0 0 313.336 2.140 50 30 DEEARN CN(C(=O)C[C@@H]1Sc2ccccc2NC1=O)C1(C#N)CCC1 ZINC000058356577 184108553 /nfs/dbraw/zinc/10/85/53/184108553.db2.gz DRRKQGFNUQHMKU-ZDUSSCGKSA-N 0 0 315.398 2.394 50 30 DEEARN N#CCCN(CCC#N)C(=O)[C@H]1Cc2cc(Cl)ccc2O1 ZINC000058289944 184101105 /nfs/dbraw/zinc/10/11/05/184101105.db2.gz FESKIDDULZQMAA-CQSZACIVSA-N 0 0 303.749 2.299 50 30 DEEARN C=CCNC(=O)c1nc(-c2nc(-c3ccncc3)no2)cs1 ZINC000065230632 184316015 /nfs/dbraw/zinc/31/60/15/184316015.db2.gz VKLXHKRKUDMEPK-UHFFFAOYSA-N 0 0 313.342 2.171 50 30 DEEARN CCCCCS(=O)(=O)CC(=O)Nc1ccc(OCC#N)cc1 ZINC000065565933 184367099 /nfs/dbraw/zinc/36/70/99/184367099.db2.gz UYOJCBVOBDCRFE-UHFFFAOYSA-N 0 0 324.402 2.132 50 30 DEEARN CC(C)CN(CC#Cc1ccccc1)C(=O)[C@@H]1CC(=O)N(C)C1 ZINC000065504688 184356162 /nfs/dbraw/zinc/35/61/62/184356162.db2.gz OMMNDDLZQJLCSZ-QGZVFWFLSA-N 0 0 312.413 2.001 50 30 DEEARN C=CCNC(=O)Nc1cc(C(=O)N2CCSCC2)ccc1C ZINC000067307919 184459384 /nfs/dbraw/zinc/45/93/84/184459384.db2.gz QCKJKKKHEBDGSY-UHFFFAOYSA-N 0 0 319.430 2.492 50 30 DEEARN N#C[C@@]1(NC(=O)CCc2nc(C3CCCC3)no2)CCSC1 ZINC000089818183 224528754 /nfs/dbraw/zinc/52/87/54/224528754.db2.gz IWJPSFKUYPLHGG-HNNXBMFYSA-N 0 0 320.418 2.175 50 30 DEEARN N#Cc1cccnc1N1CCC[C@@H](C(=O)Nc2nccs2)C1 ZINC000048367934 134752788 /nfs/dbraw/zinc/75/27/88/134752788.db2.gz UPHTYGDYXAXAMU-GFCCVEGCSA-N 0 0 313.386 2.265 50 30 DEEARN COCCCN1CN=C(SCc2cccc(C#N)c2)NC1 ZINC000003126522 401721980 /nfs/dbraw/zinc/72/19/80/401721980.db2.gz BRSLWPRDVNUOIY-UHFFFAOYSA-N 0 0 304.419 2.004 50 30 DEEARN N#CCC(=O)NCCOC(=O)c1ccc(Cl)cc1Cl ZINC000006234883 401731609 /nfs/dbraw/zinc/73/16/09/401731609.db2.gz FNVVENMDBBOPIZ-UHFFFAOYSA-N 0 0 301.129 2.180 50 30 DEEARN Cc1nc(SCC(=O)N2CCCC2=O)c(C#N)c(C)c1C ZINC000007059169 401736470 /nfs/dbraw/zinc/73/64/70/401736470.db2.gz QPADSBMZAMKZKA-UHFFFAOYSA-N 0 0 303.387 2.120 50 30 DEEARN C=CCn1c(C)cc(C2=CSC3=NS(=O)(=O)CCN23)c1C ZINC000007718597 401743550 /nfs/dbraw/zinc/74/35/50/401743550.db2.gz QYIYQBPSVNJCIR-UHFFFAOYSA-N 0 0 323.443 2.338 50 30 DEEARN Cc1ccccc1/C=N/N(C)C1=NS(=O)(=O)c2ccccc21 ZINC000000117458 401688271 /nfs/dbraw/zinc/68/82/71/401688271.db2.gz UAZMUKWDLBCGFA-GZTJUZNOSA-N 0 0 313.382 2.410 50 30 DEEARN COc1ccccc1NC(=S)[C@@H](C#N)C(=O)N1CCCC1 ZINC000000143808 401688487 /nfs/dbraw/zinc/68/84/87/401688487.db2.gz OVPWKLMYCYBLFY-LLVKDONJSA-N 0 0 303.387 2.197 50 30 DEEARN C=C(Br)CN(C)C[C@@H](O)COCc1ccccc1 ZINC000071909524 401696091 /nfs/dbraw/zinc/69/60/91/401696091.db2.gz WBVMWJRMFUVLOQ-CQSZACIVSA-N 0 0 314.223 2.405 50 30 DEEARN CSc1nc(NCCO)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000007995318 401747103 /nfs/dbraw/zinc/74/71/03/401747103.db2.gz FGABEWNYCYZDOV-UHFFFAOYSA-N 0 0 300.387 2.450 50 30 DEEARN C#CCN(CC(F)(F)F)C(=O)c1ccc(-n2cncn2)c(C)c1 ZINC000072297125 401707751 /nfs/dbraw/zinc/70/77/51/401707751.db2.gz ODTDZUUJAVVZGF-UHFFFAOYSA-N 0 0 322.290 2.213 50 30 DEEARN NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000002669147 401716491 /nfs/dbraw/zinc/71/64/91/401716491.db2.gz ALJTXYPNJRGCAV-VGOFMYFVSA-N 0 0 306.372 2.490 50 30 DEEARN N#Cc1cccc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1 ZINC000002661896 401716748 /nfs/dbraw/zinc/71/67/48/401716748.db2.gz LZCQEKYBADDSLX-UHFFFAOYSA-N 0 0 321.258 2.377 50 30 DEEARN Cc1cc(=O)c(C(=O)Nc2n[nH]c(-c3cccs3)n2)c[nH]1 ZINC000073337299 401717381 /nfs/dbraw/zinc/71/73/81/401717381.db2.gz DBBLEINTOQPTMV-UHFFFAOYSA-N 0 0 301.331 2.166 50 30 DEEARN Cc1cc(=O)[nH]c(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000013637588 401802420 /nfs/dbraw/zinc/80/24/20/401802420.db2.gz JZCFUNASIUTFIP-MKMNVTDBSA-N 0 0 307.697 2.086 50 30 DEEARN Cc1cc(C(=O)ONC(=N)c2ccccc2)nn1C(C)(C)C ZINC000008536247 401754076 /nfs/dbraw/zinc/75/40/76/401754076.db2.gz KUPHDFBTVRWGCC-UHFFFAOYSA-N 0 0 300.362 2.424 50 30 DEEARN C=C(Cl)CN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009154889 401760029 /nfs/dbraw/zinc/76/00/29/401760029.db2.gz SRQDTYUNXAGQEM-ZDUSSCGKSA-N 0 0 309.709 2.114 50 30 DEEARN N#Cc1ccc(F)c(CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000011215589 401773663 /nfs/dbraw/zinc/77/36/63/401773663.db2.gz UGEFZGOMZFTRGJ-UHFFFAOYSA-N 0 0 316.313 2.042 50 30 DEEARN Brc1ccc(OCC#CCN2CCOCC2)cc1 ZINC000016623031 401819263 /nfs/dbraw/zinc/81/92/63/401819263.db2.gz GSGXMMQEFXRIBN-UHFFFAOYSA-N 0 0 310.191 2.164 50 30 DEEARN CN(Cc1cccc(C#N)c1)Cn1ncc2ccccc2c1=O ZINC000025478389 401834840 /nfs/dbraw/zinc/83/48/40/401834840.db2.gz AMCOXRASFMAETK-UHFFFAOYSA-N 0 0 304.353 2.358 50 30 DEEARN N#Cc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 ZINC000040445642 401925134 /nfs/dbraw/zinc/92/51/34/401925134.db2.gz ISXXZYCJXOVTMV-UHFFFAOYSA-N 0 0 307.107 2.474 50 30 DEEARN Cc1nn(CCCOc2ccc(F)cc2)c(=O)c(C#N)c1C ZINC000031756606 401873668 /nfs/dbraw/zinc/87/36/68/401873668.db2.gz VPINMTRIZUWZDO-UHFFFAOYSA-N 0 0 301.321 2.340 50 30 DEEARN O=S(=O)(N/N=C\c1ccccc1O)c1ccc(Cl)cc1 ZINC000032578372 401879972 /nfs/dbraw/zinc/87/99/72/401879972.db2.gz MPRTWUZQBITDRY-DHDCSXOGSA-N 0 0 310.762 2.358 50 30 DEEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(C)=O ZINC000036018787 401901203 /nfs/dbraw/zinc/90/12/03/401901203.db2.gz WOGQAIDKGOPFNR-UHFFFAOYSA-N 0 0 320.389 2.129 50 30 DEEARN COC(=O)N1CCN(Cc2ccccc2C(C)(C)C#N)CC1 ZINC000089620873 401954715 /nfs/dbraw/zinc/95/47/15/401954715.db2.gz YYKQKWHSWOADMC-UHFFFAOYSA-N 0 0 301.390 2.372 50 30 DEEARN N#C[C@]1(NC(=O)CCc2nc(C3CCCC3)no2)CCSC1 ZINC000089818186 401966041 /nfs/dbraw/zinc/96/60/41/401966041.db2.gz IWJPSFKUYPLHGG-OAHLLOKOSA-N 0 0 320.418 2.175 50 30 DEEARN C[C@@H](C#N)NS(=O)(=O)c1cc(Br)ccc1Cl ZINC000089368614 401943320 /nfs/dbraw/zinc/94/33/20/401943320.db2.gz GEVRJEGAOGRKKB-LURJTMIESA-N 0 0 323.599 2.293 50 30 DEEARN CN(Cc1ccc(C#N)cc1F)[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000095962964 402037188 /nfs/dbraw/zinc/03/71/88/402037188.db2.gz GKQFRCBZTOKBFM-HOTGVXAUSA-N 0 0 324.421 2.485 50 30 DEEARN C[C@@H]1CN(C[C@H](O)COc2cccc(Cl)c2C#N)C[C@@H](C)O1 ZINC000095974941 402039968 /nfs/dbraw/zinc/03/99/68/402039968.db2.gz MEOMGCSOTHHKJU-UPJWGTAASA-N 0 0 324.808 2.061 50 30 DEEARN C=CCSCC(=O)NCc1cnn(Cc2ccccc2)c1 ZINC000053339438 402054915 /nfs/dbraw/zinc/05/49/15/402054915.db2.gz HZSLGGKLQGSAMY-UHFFFAOYSA-N 0 0 301.415 2.467 50 30 DEEARN N#C[C@H](NC(=O)Cc1cccnc1)c1cnn(-c2ccccc2)c1 ZINC000096410124 402079315 /nfs/dbraw/zinc/07/93/15/402079315.db2.gz LAVOAGHMLGNJEO-KRWDZBQOSA-N 0 0 317.352 2.191 50 30 DEEARN C=CCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 ZINC000055546520 402083508 /nfs/dbraw/zinc/08/35/08/402083508.db2.gz YXOZJOKCLVFUBY-UHFFFAOYSA-N 0 0 316.382 2.403 50 30 DEEARN CN(Cc1cnn(C)c1)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC000096426881 402084382 /nfs/dbraw/zinc/08/43/82/402084382.db2.gz YJSZCJFBBYPCQS-UHFFFAOYSA-N 0 0 322.328 2.385 50 30 DEEARN C[C@H](c1ccccn1)N(C)S(=O)(=O)c1cccc(F)c1C#N ZINC000096427831 402084646 /nfs/dbraw/zinc/08/46/46/402084646.db2.gz ADIHUFDMJAZQDA-LLVKDONJSA-N 0 0 319.361 2.474 50 30 DEEARN Cc1ccccc1[C@H]1C[C@H]1C(=O)NCC1CCN(CC#N)CC1 ZINC000096449621 402089632 /nfs/dbraw/zinc/08/96/32/402089632.db2.gz QXWFDBXOODDBPD-QZTJIDSGSA-N 0 0 311.429 2.450 50 30 DEEARN N#Cc1nccnc1NCCC1CCN(CC(F)(F)F)CC1 ZINC000096452683 402090124 /nfs/dbraw/zinc/09/01/24/402090124.db2.gz OPMVWKANZUWTHQ-UHFFFAOYSA-N 0 0 313.327 2.425 50 30 DEEARN O=C([N-]S(=O)(=O)c1ccc(F)cc1)c1ccn2c[nH+]cc2c1 ZINC000096493292 402096629 /nfs/dbraw/zinc/09/66/29/402096629.db2.gz HHDVXJBXTXAYJW-UHFFFAOYSA-N 0 0 319.317 2.167 50 30 DEEARN O=C(Cc1cc[nH]n1)Nc1n[nH]c(Cc2cccc(F)c2)n1 ZINC000097080815 402104496 /nfs/dbraw/zinc/10/44/96/402104496.db2.gz JQDHYSPYFRCXHL-UHFFFAOYSA-N 0 0 300.297 2.088 50 30 DEEARN N#Cc1ccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)cc1 ZINC000097095052 402106672 /nfs/dbraw/zinc/10/66/72/402106672.db2.gz BVODTVKHQNVYOI-UHFFFAOYSA-N 0 0 307.357 2.292 50 30 DEEARN N#Cc1cccc(NC(=O)Nc2ccccc2-c2nn[nH]n2)c1 ZINC000097105476 402107844 /nfs/dbraw/zinc/10/78/44/402107844.db2.gz BZWBRORXMIYENZ-UHFFFAOYSA-N 0 0 305.301 2.382 50 30 DEEARN CSc1cccc(NC(=O)Cn2ccc(C)c(C#N)c2=O)c1 ZINC000097114950 402109298 /nfs/dbraw/zinc/10/92/98/402109298.db2.gz OKXKMTHHDQYHRF-UHFFFAOYSA-N 0 0 313.382 2.389 50 30 DEEARN Cn1cc(C[C@H]2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)C2)cn1 ZINC000097144996 402111357 /nfs/dbraw/zinc/11/13/57/402111357.db2.gz 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ZINC000069776666 402243971 /nfs/dbraw/zinc/24/39/71/402243971.db2.gz HATQUYVBJGWLOR-ZDUSSCGKSA-N 0 0 313.380 2.142 50 30 DEEARN N#Cc1cccc(C(=O)NCc2nnc(-c3ccc(F)cc3)[nH]2)c1 ZINC000071858739 402289314 /nfs/dbraw/zinc/28/93/14/402289314.db2.gz NNTJLFMKLQYDIF-UHFFFAOYSA-N 0 0 321.315 2.412 50 30 DEEARN Cc1cc(C)n(C[C@H]2CCCN2c2nnc(C)c(C)c2C#N)n1 ZINC000071859610 402289574 /nfs/dbraw/zinc/28/95/74/402289574.db2.gz FOOOJHIQQJMJFO-OAHLLOKOSA-N 0 0 310.405 2.447 50 30 DEEARN COc1nccc(N[C@@H](c2ccccn2)[C@H]2C[C@@H](O)C2)c1C#N ZINC000223524807 402311644 /nfs/dbraw/zinc/31/16/44/402311644.db2.gz CZZNLPSFIRWQQR-XHBSWPGZSA-N 0 0 310.357 2.281 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)cc1 ZINC000225454902 402317635 /nfs/dbraw/zinc/31/76/35/402317635.db2.gz IGVHVWUODMWFCD-HNNXBMFYSA-N 0 0 308.341 2.032 50 30 DEEARN CC(C)(C)c1ccc(OCCNS(=O)(=O)CCC#N)cc1 ZINC000253428943 402666594 /nfs/dbraw/zinc/66/65/94/402666594.db2.gz LYRPKHDFKAXOEU-UHFFFAOYSA-N 0 0 310.419 2.196 50 30 DEEARN CCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(C#N)s2)C1 ZINC000331110639 403330719 /nfs/dbraw/zinc/33/07/19/403330719.db2.gz KWMKSBQHFDEIJM-LBPRGKRZSA-N 0 0 319.430 2.388 50 30 DEEARN CCO[C@@H]1C[C@H](N(C)S(=O)(=O)CCCC#N)C12CCCC2 ZINC000096419807 286333874 /nfs/dbraw/zinc/33/38/74/286333874.db2.gz RFOYJYTYKARITD-UONOGXRCSA-N 0 0 314.451 2.290 50 30 DEEARN C[C@H](Sc1cc(C#N)ccn1)C(=O)NC(=O)NC(C)(C)C ZINC000298607006 403424590 /nfs/dbraw/zinc/42/45/90/403424590.db2.gz PXTHRBDBLABZPH-VIFPVBQESA-N 0 0 306.391 2.058 50 30 DEEARN O=C(N[C@@]1(Cc2ccc(Cl)cc2)CCOC1)N1CCOCC1 ZINC000328767565 404147584 /nfs/dbraw/zinc/14/75/84/404147584.db2.gz FRHLFXUFYVGONC-MRXNPFEDSA-N 0 0 324.808 2.288 50 30 DEEARN CC(C)[C@H](NS(=O)(=O)c1ccc(C#N)cc1F)c1ncc[nH]1 ZINC000580696015 405668681 /nfs/dbraw/zinc/66/86/81/405668681.db2.gz RDOHIEORKMFXSL-ZDUSSCGKSA-N 0 0 322.365 2.096 50 30 DEEARN N#Cc1ccccc1NC1CCN(c2ncc([N+](=O)[O-])cn2)CC1 ZINC000583652020 405781111 /nfs/dbraw/zinc/78/11/11/405781111.db2.gz YMHHKEBFEMEUCJ-UHFFFAOYSA-N 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ZINC000058160318 519284193 /nfs/dbraw/zinc/28/41/93/519284193.db2.gz RRVOEROSOVPFCE-UHFFFAOYSA-N 0 0 313.386 2.035 50 30 DEEARN CN(CCC#N)C(=O)COC(=O)/C=C\c1ccc(Cl)cc1 ZINC000033439020 522667821 /nfs/dbraw/zinc/66/78/21/522667821.db2.gz OEQHHRUULXZWRQ-YVMONPNESA-N 0 0 306.749 2.268 50 30 DEEARN COCc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1 ZINC000058265365 523034393 /nfs/dbraw/zinc/03/43/93/523034393.db2.gz FMIRHWRCQGVKGU-CQSZACIVSA-N 0 0 309.325 2.189 50 30 DEEARN Cc1cc(NC(=O)COc2ccc(F)cc2)n(CCC#N)n1 ZINC000058226345 525151888 /nfs/dbraw/zinc/15/18/88/525151888.db2.gz JDJAJCOKVYHDCP-UHFFFAOYSA-N 0 0 302.309 2.262 50 30 DEEARN C[C@@](C#N)(NC(=O)COC(=O)c1cccc(Cl)c1)C1CC1 ZINC000005981026 525739171 /nfs/dbraw/zinc/73/91/71/525739171.db2.gz GCCMIECICHIBHE-HNNXBMFYSA-N 0 0 306.749 2.305 50 30 DEEARN N#CC1(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)CCCC1 ZINC000024467111 526432470 /nfs/dbraw/zinc/43/24/70/526432470.db2.gz IAUIITFAZWBBDE-UHFFFAOYSA-N 0 0 315.373 2.084 50 30 DEEARN CC(C)(C)[C@H](C#N)NC(=O)c1cc(N2CCNC2=O)ccc1F ZINC000267450227 526688327 /nfs/dbraw/zinc/68/83/27/526688327.db2.gz FFNYDTPEOYMBGX-ZDUSSCGKSA-N 0 0 318.352 2.023 50 30 DEEARN C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@H](C)C(=O)Nc2ccccc21 ZINC000333909848 527486374 /nfs/dbraw/zinc/48/63/74/527486374.db2.gz WRAZTUDAKXNMTI-ZOWXZIJZSA-N 0 0 300.358 2.199 50 30 DEEARN Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 ZINC000585145647 563781555 /nfs/dbraw/zinc/78/15/55/563781555.db2.gz OCYQTOHUWZRHEF-UHFFFAOYSA-N 0 0 309.369 2.239 50 30 DEEARN C=CCNC(=O)NCC1=CCCN(Cc2ccccc2C#N)C1 ZINC000065459965 683923544 /nfs/dbraw/zinc/92/35/44/683923544.db2.gz ZQEMHDRDTVUERF-UHFFFAOYSA-N 0 0 310.401 2.176 50 30 DEEARN COc1ccc(CCNC(C)=C2C(=O)C=C(C)OC2=O)cc1 ZINC000105309762 684059716 /nfs/dbraw/zinc/05/97/16/684059716.db2.gz UPESQLPOZUMOBH-VBKFSLOCSA-N 0 0 301.342 2.131 50 30 DEEARN CSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccccc1O ZINC000254353589 685197733 /nfs/dbraw/zinc/19/77/33/685197733.db2.gz SQGUZLUOIPULSB-UHFFFAOYSA-N 0 0 318.402 2.246 50 30 DEEARN C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)cc1 ZINC000585122155 789708796 /nfs/dbraw/zinc/70/87/96/789708796.db2.gz ORNJMZGEWKXMSL-KRWDZBQOSA-N 0 0 310.397 2.046 50 30 DEEARN C#CCCC1(CCC(=O)N2CC[C@@H](c3nc(C)no3)C2)N=N1 ZINC000952879851 792793374 /nfs/dbraw/zinc/79/33/74/792793374.db2.gz BWILWXFVJMRJGV-GFCCVEGCSA-N 0 0 301.350 2.050 50 30 DEEARN C#CCCC1(CCC(=O)NCCc2ccc3c(c2)OCO3)N=N1 ZINC000952879759 792793510 /nfs/dbraw/zinc/79/35/10/792793510.db2.gz APKAAFWWERXLLZ-UHFFFAOYSA-N 0 0 313.357 2.430 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC(c3ccnn3C)CC2)N=N1 ZINC000952882207 792796837 /nfs/dbraw/zinc/79/68/37/792796837.db2.gz SLVPOWMDCVWLTE-UHFFFAOYSA-N 0 0 313.405 2.482 50 30 DEEARN N#C[C@H]1CN(Cc2cc(Cl)nc(C(F)(F)F)c2)CCO1 ZINC000952991718 792852743 /nfs/dbraw/zinc/85/27/43/792852743.db2.gz DGZAULQWJTXGFJ-VIFPVBQESA-N 0 0 305.687 2.478 50 30 DEEARN CC(=O)N[C@H](C)C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000079049681 185149418 /nfs/dbraw/zinc/14/94/18/185149418.db2.gz 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Cc1nn([C@@H](C)C(=O)NC2(C#N)CCCCC2)c(C)c1[N+](=O)[O-] ZINC000006602368 181360058 /nfs/dbraw/zinc/36/00/58/181360058.db2.gz ZTEKJWVMDFTYDZ-LBPRGKRZSA-N 0 0 319.365 2.312 50 30 DEEARN CC(=O)Nc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 ZINC000006623205 181362373 /nfs/dbraw/zinc/36/23/73/181362373.db2.gz UNXRIBUUGCAEQP-UHFFFAOYSA-N 0 0 315.354 2.317 50 30 DEEARN CC(C)CCNC(=O)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000006754981 181383719 /nfs/dbraw/zinc/38/37/19/181383719.db2.gz IWHHWXRUEJOTGL-UHFFFAOYSA-N 0 0 305.403 2.209 50 30 DEEARN N#CCSc1nc2ncccc2c(=O)n1Cc1ccccc1 ZINC000006805009 181391908 /nfs/dbraw/zinc/39/19/08/181391908.db2.gz KFEASRMFEXBKQG-UHFFFAOYSA-N 0 0 308.366 2.455 50 30 DEEARN C[C@@H](C#N)Sc1nnc(-c2cccc(Br)c2)n1N ZINC000007158173 181443110 /nfs/dbraw/zinc/44/31/10/181443110.db2.gz GBNGOJRFGAVDMG-ZETCQYMHSA-N 0 0 324.207 2.426 50 30 DEEARN COCCNC(=O)[C@H](CC(C)C)Nc1ncc(C#N)cc1Cl ZINC000096484865 193665644 /nfs/dbraw/zinc/66/56/44/193665644.db2.gz GULFKVQELZRILD-ZDUSSCGKSA-N 0 0 324.812 2.196 50 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30 DEEARN CCn1c(C)cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C ZINC000040464874 183071390 /nfs/dbraw/zinc/07/13/90/183071390.db2.gz XIGYPWMVZHVXRB-UHFFFAOYSA-N 0 0 312.373 2.053 50 30 DEEARN CN(CCCc1[nH]nc(N)c1C#N)c1ccc(C(F)(F)F)cn1 ZINC000040468547 183073322 /nfs/dbraw/zinc/07/33/22/183073322.db2.gz NWIKTVPGMRLUDM-UHFFFAOYSA-N 0 0 324.310 2.346 50 30 DEEARN CN(C)S(=O)(=O)c1cccc(CNc2cccc(C#N)c2)c1 ZINC000040473301 183074239 /nfs/dbraw/zinc/07/42/39/183074239.db2.gz HBAQFPAWWPAAOL-UHFFFAOYSA-N 0 0 315.398 2.421 50 30 DEEARN C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000041648231 183213069 /nfs/dbraw/zinc/21/30/69/183213069.db2.gz BPVICFGALVDUTI-UHFFFAOYSA-N 0 0 320.414 2.324 50 30 DEEARN CCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc(C#N)cc2)C1 ZINC000044867101 183443328 /nfs/dbraw/zinc/44/33/28/183443328.db2.gz BDXQEVPIUDLOIZ-SCOAYWHSSA-N 0 0 312.369 2.373 50 30 DEEARN C#CC(CC)(CC)NC(=O)CN1CCN(c2ccccc2)CC1 ZINC000057323134 184033294 /nfs/dbraw/zinc/03/32/94/184033294.db2.gz UTTWZMJRAGFYKG-UHFFFAOYSA-N 0 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401696039 /nfs/dbraw/zinc/69/60/39/401696039.db2.gz YZXWDCNIXYOFEZ-SMDDNHRTSA-N 0 0 312.360 2.275 50 30 DEEARN C=C(C)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N ZINC000000528320 401700191 /nfs/dbraw/zinc/70/01/91/401700191.db2.gz YQQPLJOUMGMLIW-UHFFFAOYSA-N 0 0 306.391 2.344 50 30 DEEARN CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O ZINC000000576098 401701686 /nfs/dbraw/zinc/70/16/86/401701686.db2.gz RCBDWZMNDJKWBD-CQSZACIVSA-N 0 0 306.387 2.173 50 30 DEEARN N#Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1 ZINC000002636323 401715948 /nfs/dbraw/zinc/71/59/48/401715948.db2.gz QJSCUMOOWWJKCV-UHFFFAOYSA-N 0 0 323.139 2.060 50 30 DEEARN CCC(C)(C)C1CCC(NC(=O)Cn2cnc(C#N)n2)CC1 ZINC000014144154 401807302 /nfs/dbraw/zinc/80/73/02/401807302.db2.gz GIMHWUVOSSIACQ-UHFFFAOYSA-N 0 0 303.410 2.261 50 30 DEEARN Cc1csc([C@H](C#N)C(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1 ZINC000075138366 401751742 /nfs/dbraw/zinc/75/17/42/401751742.db2.gz ZLFRENIXWLLWRS-SNVBAGLBSA-N 0 0 312.354 2.122 50 30 DEEARN CCCCCCCCn1c2c([nH]c1=S)n(C)c(=O)n(C)c2=O ZINC000008426397 401753034 /nfs/dbraw/zinc/75/30/34/401753034.db2.gz YAHAZCCFMUSYOD-UHFFFAOYSA-N 0 0 324.450 2.083 50 30 biogenic DEEARN O=S1(=O)CC[C@H](/N=C/c2ccc(Br)cc2)C1 ZINC000008766907 401756477 /nfs/dbraw/zinc/75/64/77/401756477.db2.gz ADDGLWDXLIDNBY-DELQEKLWSA-N 0 0 302.193 2.055 50 30 DEEARN N#Cc1ccc(Cn2c3ccccc3nc2NCCO)c(F)c1 ZINC000010517199 401770948 /nfs/dbraw/zinc/77/09/48/401770948.db2.gz GVCAJFAYJMTJRR-UHFFFAOYSA-N 0 0 310.332 2.500 50 30 DEEARN CC#CC(=O)N[C@@H]1CC(=O)N(Cc2cccc3ccccc32)C1 ZINC000011816214 401776876 /nfs/dbraw/zinc/77/68/76/401776876.db2.gz RTNULGMCQQGDBS-MRXNPFEDSA-N 0 0 306.365 2.080 50 30 DEEARN Cc1nnc(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)s1 ZINC000012372033 401784124 /nfs/dbraw/zinc/78/41/24/401784124.db2.gz WTPZQRKJXUFAOU-UHFFFAOYSA-N 0 0 307.404 2.394 50 30 DEEARN Cc1cc(N(C)CC(=O)N(C)C)n2c3ccccc3nc2c1C#N ZINC000012535153 401787653 /nfs/dbraw/zinc/78/76/53/401787653.db2.gz QVMRYLZGZDULNB-UHFFFAOYSA-N 0 0 321.384 2.192 50 30 DEEARN CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC1=O ZINC000012573276 401788359 /nfs/dbraw/zinc/78/83/59/401788359.db2.gz YTDHYFUKLQRTNZ-FYWRMAATSA-N 0 0 320.326 2.200 50 30 DEEARN N#Cc1ccccc1C(=O)N1CCCN(Cc2ccncc2)CC1 ZINC000077489976 401817245 /nfs/dbraw/zinc/81/72/45/401817245.db2.gz QSOCNZZAYLIZNO-UHFFFAOYSA-N 0 0 320.396 2.301 50 30 DEEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]cn1 ZINC000020421643 401823648 /nfs/dbraw/zinc/82/36/48/401823648.db2.gz RIOCWNICOOZIDQ-OAHLLOKOSA-N 0 0 315.373 2.187 50 30 DEEARN OC1(C#CCN2CCOCC2)c2ccccc2-c2ccccc21 ZINC000020841976 401825248 /nfs/dbraw/zinc/82/52/48/401825248.db2.gz NAESGOBGQFJMOA-UHFFFAOYSA-N 0 0 305.377 2.239 50 30 DEEARN N#Cc1cc([N+](=O)[O-])cn(CCOc2cccc(Cl)c2)c1=O ZINC000027787868 401847403 /nfs/dbraw/zinc/84/74/03/401847403.db2.gz UEBKIGCZJMZLCG-UHFFFAOYSA-N 0 0 319.704 2.361 50 30 DEEARN Cc1nc(C#N)c(NC[C@@H](c2ccccc2)N2CCOCC2)o1 ZINC000027745255 401847759 /nfs/dbraw/zinc/84/77/59/401847759.db2.gz IEQBRCVLIPKAGK-INIZCTEOSA-N 0 0 312.373 2.340 50 30 DEEARN N#Cc1ccnc(N2CCN(C(=O)c3ccc(Cl)o3)CC2)c1 ZINC000030939163 401867253 /nfs/dbraw/zinc/86/72/53/401867253.db2.gz WITJBCIECMTMDQ-UHFFFAOYSA-N 0 0 316.748 2.162 50 30 DEEARN Nc1n[nH]c(SCC#Cc2ccc(OC(F)(F)F)cc2)n1 ZINC000135243187 401931789 /nfs/dbraw/zinc/93/17/89/401931789.db2.gz FOJQMMBLEUZVQQ-UHFFFAOYSA-N 0 0 314.292 2.429 50 30 DEEARN COc1ccc([C@@H](O)CNC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000032912680 401885763 /nfs/dbraw/zinc/88/57/63/401885763.db2.gz LNJUTBMGGPFMMV-INIZCTEOSA-N 0 0 311.341 2.422 50 30 DEEARN Cc1sc(NC(=O)CCNC(=O)[C@@H]2C[C@H]2C)c(C#N)c1C ZINC000033150904 401889002 /nfs/dbraw/zinc/88/90/02/401889002.db2.gz JOWCDHQNIJYACA-LDYMZIIASA-N 0 0 305.403 2.337 50 30 DEEARN C[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C[C@@H](C)O1 ZINC000033403092 401890772 /nfs/dbraw/zinc/89/07/72/401890772.db2.gz CWBFRVBTNAEFHJ-GHMZBOCLSA-N 0 0 319.430 2.156 50 30 DEEARN N#CCSc1nc2cc(-c3ccccc3)sc2c(=O)n1N ZINC000036646148 401906673 /nfs/dbraw/zinc/90/66/73/401906673.db2.gz BYURCKSPEKMMOQ-UHFFFAOYSA-N 0 0 314.395 2.454 50 30 DEEARN Cc1cc(N2CCN(Cc3ccc(C#N)cc3)CC2)nc(C)n1 ZINC000043532943 401938664 /nfs/dbraw/zinc/93/86/64/401938664.db2.gz RNOVMXVOBGZSOM-UHFFFAOYSA-N 0 0 307.401 2.287 50 30 DEEARN C#Cc1cccc(NC(=O)CN(C)c2ncnc3[nH]ccc32)c1 ZINC000095429744 402033341 /nfs/dbraw/zinc/03/33/41/402033341.db2.gz CPKHSGBPJCXPHT-UHFFFAOYSA-N 0 0 305.341 2.014 50 30 DEEARN C=CCCS(=O)(=O)N1CCC(Oc2ccc(C)cn2)CC1 ZINC000095939445 402035108 /nfs/dbraw/zinc/03/51/08/402035108.db2.gz LBPZNRHXHNXGGU-UHFFFAOYSA-N 0 0 310.419 2.139 50 30 DEEARN COC(=O)[C@H](c1cccc(C#N)c1)N1CCC[C@H](c2ncc[nH]2)C1 ZINC000095964363 402037999 /nfs/dbraw/zinc/03/79/99/402037999.db2.gz VMEJVALDIXOOLE-HOTGVXAUSA-N 0 0 324.384 2.375 50 30 DEEARN CNC(=O)[C@H](C)CN(C)c1ccc(Br)cc1C#N ZINC000096008493 402046218 /nfs/dbraw/zinc/04/62/18/402046218.db2.gz MJKASXKINJNCSG-SECBINFHSA-N 0 0 310.195 2.139 50 30 DEEARN C[C@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1ccnc1 ZINC000053211520 402052868 /nfs/dbraw/zinc/05/28/68/402052868.db2.gz DADNITALGZHTAZ-OAHLLOKOSA-N 0 0 323.400 2.055 50 30 DEEARN Cn1cc([C@]2(C)CN(Cc3cc(C#N)cs3)CCO2)cn1 ZINC000092017197 402000255 /nfs/dbraw/zinc/00/02/55/402000255.db2.gz YKPVMSMIKYTMNI-HNNXBMFYSA-N 0 0 302.403 2.101 50 30 DEEARN Cc1ccccc1[C@@H](C#N)NC(=O)CNC(=O)c1ccccc1 ZINC000096409515 402079494 /nfs/dbraw/zinc/07/94/94/402079494.db2.gz NAYCEOJKRREEFX-MRXNPFEDSA-N 0 0 307.353 2.106 50 30 DEEARN C=C(C)COc1ccccc1C(=O)NCCSc1nc[nH]n1 ZINC000055393427 402081000 /nfs/dbraw/zinc/08/10/00/402081000.db2.gz VEUUXWHAWJOUGE-UHFFFAOYSA-N 0 0 318.402 2.282 50 30 DEEARN CNC(=O)[C@@H](C#N)C(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1 ZINC000096416162 402081029 /nfs/dbraw/zinc/08/10/29/402081029.db2.gz AOUWUAAQBSDOPH-SKDRFNHKSA-N 0 0 312.291 2.339 50 30 DEEARN CC(C)CNC(=O)N1CCC[C@H](CC(=O)N(C)[C@@H](C)CC#N)C1 ZINC000096420776 402082807 /nfs/dbraw/zinc/08/28/07/402082807.db2.gz MKCOFFITXLADGY-LSDHHAIUSA-N 0 0 322.453 2.215 50 30 DEEARN N#Cc1ccc(C(F)(F)F)nc1N(CCO)Cc1cccnc1 ZINC000096427252 402084193 /nfs/dbraw/zinc/08/41/93/402084193.db2.gz DQAXOLMYSJPIAO-UHFFFAOYSA-N 0 0 322.290 2.366 50 30 DEEARN CCc1cnc(CCNS(=O)(=O)c2cccc(C#N)c2)s1 ZINC000096428658 402084831 /nfs/dbraw/zinc/08/48/31/402084831.db2.gz LGJYTCOGAPBLTM-UHFFFAOYSA-N 0 0 321.427 2.098 50 30 DEEARN Cc1nccn1CCCNC(=O)NCc1cc(C#N)ccc1F ZINC000096439215 402086748 /nfs/dbraw/zinc/08/67/48/402086748.db2.gz LIFOGZCDFLMGQX-UHFFFAOYSA-N 0 0 315.352 2.092 50 30 DEEARN C[C@@H](C#N)CNS(=O)(=O)c1ccc(F)c(Br)c1 ZINC000096451082 402090284 /nfs/dbraw/zinc/09/02/84/402090284.db2.gz FQFXRYSDVDEPJF-ZETCQYMHSA-N 0 0 321.171 2.026 50 30 DEEARN CS(=O)(=O)C[C@@H](NCc1ccc(C#N)cc1)c1ccccc1 ZINC000097033652 402100467 /nfs/dbraw/zinc/10/04/67/402100467.db2.gz BDFQRNTXQFACRR-QGZVFWFLSA-N 0 0 314.410 2.434 50 30 DEEARN N#CCCCN1CCN(c2ccc(Br)cn2)CC1 ZINC000058506747 402101774 /nfs/dbraw/zinc/10/17/74/402101774.db2.gz OZOLRCGYKXANHY-UHFFFAOYSA-N 0 0 309.211 2.270 50 30 DEEARN C=CCN(CC(=O)Nc1nncs1)Cc1ccc(OC)cc1 ZINC000054272708 402065471 /nfs/dbraw/zinc/06/54/71/402065471.db2.gz PPDBZCKRIYVKBF-UHFFFAOYSA-N 0 0 318.402 2.173 50 30 DEEARN N#Cc1ccc(NC[C@H]2CCN(c3ncccc3C#N)C2)nc1 ZINC000065474207 402125579 /nfs/dbraw/zinc/12/55/79/402125579.db2.gz BOEAJFLAEGPONI-CQSZACIVSA-N 0 0 304.357 2.158 50 30 DEEARN Cc1ccc(C2(O)CCN(C(=O)c3cccc(C#N)c3)CC2)nc1 ZINC000067757102 402172098 /nfs/dbraw/zinc/17/20/98/402172098.db2.gz JYWJBMZVKXCNCQ-UHFFFAOYSA-N 0 0 321.380 2.386 50 30 DEEARN C#CC[C@@H](OC(=O)[C@@H]1CCCN(C(=O)OC)C1)c1ccccn1 ZINC000069440886 402224313 /nfs/dbraw/zinc/22/43/13/402224313.db2.gz QJFFNFJDHQKRSD-UKRRQHHQSA-N 0 0 316.357 2.168 50 30 DEEARN Cc1ncc2c(n1)CN(CCCOc1ccc(C#N)cc1)CC2 ZINC000069516552 402227852 /nfs/dbraw/zinc/22/78/52/402227852.db2.gz FVOCDDGMEJRWRS-UHFFFAOYSA-N 0 0 308.385 2.484 50 30 DEEARN COc1ccc([C@H](CO)NC(=O)Nc2cccc(C#N)c2)cc1 ZINC000069557350 402230396 /nfs/dbraw/zinc/23/03/96/402230396.db2.gz VMXZINXXRLURRZ-INIZCTEOSA-N 0 0 311.341 2.422 50 30 DEEARN CCCS(=O)(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000069623717 402235079 /nfs/dbraw/zinc/23/50/79/402235079.db2.gz JTVGHFZJONGRSZ-UHFFFAOYSA-N 0 0 308.403 2.141 50 30 DEEARN C=C(Cl)CS(=O)(=O)CCC(=O)Nc1ccc(F)cc1 ZINC000069744850 402242505 /nfs/dbraw/zinc/24/25/05/402242505.db2.gz VSOJFZLFSCUNQF-UHFFFAOYSA-N 0 0 305.758 2.322 50 30 DEEARN Cc1ccc(CC(=O)NC2(C#N)CCC3(CC2)OCCO3)s1 ZINC000069844482 402247223 /nfs/dbraw/zinc/24/72/23/402247223.db2.gz ZONWOAMSJORQDA-UHFFFAOYSA-N 0 0 320.414 2.295 50 30 DEEARN CC(C)(C)[C@H](O)CN1CCN(C(=O)C2(C#N)CCCCC2)CC1 ZINC000069949688 402252689 /nfs/dbraw/zinc/25/26/89/402252689.db2.gz VRRZIQBQVVDMFW-OAHLLOKOSA-N 0 0 321.465 2.012 50 30 DEEARN Cc1cc(Br)cc2c1N(CC(=O)NCC#N)CCC2 ZINC000109747185 402275145 /nfs/dbraw/zinc/27/51/45/402275145.db2.gz RLQYUVPADBZACK-UHFFFAOYSA-N 0 0 322.206 2.150 50 30 DEEARN C[C@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1cccn1 ZINC000071820916 402281693 /nfs/dbraw/zinc/28/16/93/402281693.db2.gz BICQRSJSISYGIK-OAHLLOKOSA-N 0 0 323.400 2.055 50 30 DEEARN C=CCc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)[C@H]3O)ccc1OC ZINC000222581071 402308211 /nfs/dbraw/zinc/30/82/11/402308211.db2.gz GFNKNSHEZKGPDD-QLPKVWCKSA-N 0 0 301.386 2.267 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@H]2CCC[C@H]21 ZINC000230258261 402349705 /nfs/dbraw/zinc/34/97/05/402349705.db2.gz BVCRBTMONBALJX-MAZHCROVSA-N 0 0 300.358 2.105 50 30 DEEARN N#Cc1ccc(CNC(=O)[C@H]2CCN2Cc2ccccc2)cc1 ZINC000240333525 402442487 /nfs/dbraw/zinc/44/24/87/402442487.db2.gz FDZDEBVZXOQGNO-GOSISDBHSA-N 0 0 305.381 2.449 50 30 DEEARN N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H](c2nnc[nH]2)C1 ZINC000241132934 402443020 /nfs/dbraw/zinc/44/30/20/402443020.db2.gz JNHHVZXUPALVLU-SNVBAGLBSA-N 0 0 322.294 2.474 50 30 DEEARN COc1ccc(CN2C(=O)N[C@@H](c3ccccc3)C2=O)cc1C#N ZINC000170068496 402502866 /nfs/dbraw/zinc/50/28/66/402502866.db2.gz YTTIVAATMVHSQI-INIZCTEOSA-N 0 0 321.336 2.360 50 30 DEEARN COc1ccc(C(C[C@@]2(O)C(=O)Nc3ccccc32)=NO)cc1 ZINC000252601447 402658945 /nfs/dbraw/zinc/65/89/45/402658945.db2.gz FAWHICXLSKPQDK-KRWDZBQOSA-N 0 0 312.325 2.104 50 30 DEEARN CCOc1ccc(C=NOCC(=O)Nc2cc(C)on2)cc1 ZINC000254837470 402671997 /nfs/dbraw/zinc/67/19/97/402671997.db2.gz BJEMLUSSQFAPSY-UHFFFAOYSA-N 0 0 303.318 2.371 50 30 DEEARN COc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)c(OC)c1 ZINC000000370227 286336910 /nfs/dbraw/zinc/33/69/10/286336910.db2.gz GSXYOSZLTHUBLG-UHFFFAOYSA-N 0 0 304.346 2.430 50 30 DEEARN N#Cc1ccc(NC[C@H](O)COc2ccc(F)c(F)c2)cn1 ZINC000301532116 403643502 /nfs/dbraw/zinc/64/35/02/403643502.db2.gz SEDAHWHSJCCRCI-LBPRGKRZSA-N 0 0 305.284 2.083 50 30 DEEARN Cn1ccnc1N1CCC(NC(=O)[C@@H]2CCCOCC2)CC1 ZINC000328789398 404151821 /nfs/dbraw/zinc/15/18/21/404151821.db2.gz YFMGTVIZPWVWFM-CYBMUJFWSA-N 0 0 306.410 2.162 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)[C@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000131619719 196185482 /nfs/dbraw/zinc/18/54/82/196185482.db2.gz GPTVXZLATFXHLV-CABCVRRESA-N 0 0 322.453 2.072 50 30 DEEARN C[C@@H]1CCC[C@H]1C1=NC(=C2C=CC(=NS(C)(=O)=O)C=C2)NO1 ZINC000328599665 287494522 /nfs/dbraw/zinc/49/45/22/287494522.db2.gz STIHWUWYXHZICU-ZWNOBZJWSA-N 0 0 321.402 2.094 50 30 DEEARN Cc1nn(-c2ccccc2)c(COC(=O)c2cc[nH]n2)c1C#N ZINC000048263512 424830657 /nfs/dbraw/zinc/83/06/57/424830657.db2.gz NSKLONZQKKUWEC-UHFFFAOYSA-N 0 0 307.313 2.133 50 30 DEEARN CC(=O)Nc1cccc(NC(=O)C2CCN(CCC#N)CC2)c1 ZINC000049750681 424836707 /nfs/dbraw/zinc/83/67/07/424836707.db2.gz KSTKQLHFVYXWMN-UHFFFAOYSA-N 0 0 314.389 2.209 50 30 DEEARN Cc1ccc2nc3c(cc(C#N)c(=N)n3C3CCCC3)c(=O)n2c1 ZINC000100662473 281163321 /nfs/dbraw/zinc/16/33/21/281163321.db2.gz FCKDQBDSRQLCEX-UHFFFAOYSA-N 0 0 319.368 2.424 50 30 DEEARN C=C(Br)CSc1nnc(CN2CCCC2=O)o1 ZINC000059926958 526428151 /nfs/dbraw/zinc/42/81/51/526428151.db2.gz GILYUMOEIWAYEI-UHFFFAOYSA-N 0 0 318.196 2.193 50 30 DEEARN N#C[C@H]1[C@H](c2ccc(Br)cc2)N2CCCN2[C@@H]1C#N ZINC000019172025 303172382 /nfs/dbraw/zinc/17/23/82/303172382.db2.gz MHPZYQNZVBZTQQ-MCIONIFRSA-N 0 0 317.190 2.458 50 30 DEEARN COc1ccc(OCC(=O)ONC(=N)Cc2cccs2)cc1 ZINC000013120117 331538435 /nfs/dbraw/zinc/53/84/35/331538435.db2.gz PYPPMCKRUYFOPF-UHFFFAOYSA-N 0 0 320.370 2.194 50 30 DEEARN Cc1nnc(S(=O)(=O)CCCC#N)n1[C@H]1CCC[C@@H](C)C1 ZINC000097097898 337382131 /nfs/dbraw/zinc/38/21/31/337382131.db2.gz NJKOKYDGXNOYCH-YPMHNXCESA-N 0 0 310.423 2.415 50 30 DEEARN C=CC1CCN(C(=O)NCCC(=O)N2CCCCCC2)CC1 ZINC000095395158 518683974 /nfs/dbraw/zinc/68/39/74/518683974.db2.gz DXNDLBWJICUQDR-UHFFFAOYSA-N 0 0 307.438 2.387 50 30 DEEARN C=CCn1nnnc1SCC(=O)Nc1c(C)cccc1C ZINC000011689887 519291733 /nfs/dbraw/zinc/29/17/33/519291733.db2.gz DGQXTGDLQZJPOR-UHFFFAOYSA-N 0 0 303.391 2.207 50 30 DEEARN CC/N=C1/SC(CC(=O)NCc2ccccc2)C(=O)N1CC ZINC000012562818 520207448 /nfs/dbraw/zinc/20/74/48/520207448.db2.gz JBGGPDZJFJSANA-PHODEOQFSA-N 0 0 319.430 2.033 50 30 DEEARN Cc1cc(C)c(C)c(OCC(=O)ONC(=N)c2ccccn2)c1 ZINC000008553179 524247032 /nfs/dbraw/zinc/24/70/32/524247032.db2.gz LNMGSRIUEOXAQZ-UHFFFAOYSA-N 0 0 313.357 2.249 50 30 DEEARN Cc1cc(=NN=Cc2cccc(F)c2)nc(N2CCOCC2)[nH]1 ZINC000004860212 525043125 /nfs/dbraw/zinc/04/31/25/525043125.db2.gz RNKPXDCCRHLELJ-WOJGMQOQSA-N 0 0 315.352 2.207 50 30 DEEARN Oc1ccc(CN=Nc2nncc(-c3ccccc3)n2)c(O)c1O ZINC000004476771 526339520 /nfs/dbraw/zinc/33/95/20/526339520.db2.gz QFAXBPRRRVLUKR-CAOOACKPSA-N 0 0 323.312 2.101 50 30 DEEARN N#CCc1ccc(OCC(=O)N2CCC[C@@H](n3ccnc3)C2)cc1 ZINC000069657195 526486428 /nfs/dbraw/zinc/48/64/28/526486428.db2.gz DEZOSFNQVGXSRP-MRXNPFEDSA-N 0 0 324.384 2.192 50 30 DEEARN C=C(C)COc1ccc(NC(=O)N[C@H]2CC(=O)N(CC)C2)cc1 ZINC000299794565 526662490 /nfs/dbraw/zinc/66/24/90/526662490.db2.gz KPZNYSXNMDFZLH-AWEZNQCLSA-N 0 0 317.389 2.384 50 30 DEEARN O=[N+]([O-])c1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000032577577 527346177 /nfs/dbraw/zinc/34/61/77/527346177.db2.gz BIFPLFSONKMLAM-DHDCSXOGSA-N 0 0 323.305 2.046 50 30 DEEARN C#CCn1cc(CNC(=O)c2sccc2OC(F)F)cn1 ZINC000788219242 643579880 /nfs/dbraw/zinc/57/98/80/643579880.db2.gz OVJPSSZDQLUWPI-UHFFFAOYSA-N 0 0 311.313 2.109 50 30 DEEARN COc1ccc(/C=C\C(=O)c2ccn(C)n2)c(OC)c1OC ZINC000210515861 646321664 /nfs/dbraw/zinc/32/16/64/646321664.db2.gz QBJATBIFBPJLBW-ALCCZGGFSA-N 0 0 302.330 2.342 50 30 DEEARN N#Cc1cc2c(nc1OCC(=O)[C@H]1CCOC1)CCCCC2 ZINC000874434684 648090488 /nfs/dbraw/zinc/09/04/88/648090488.db2.gz ZYXBIGPBTARAIC-ZDUSSCGKSA-N 0 0 300.358 2.207 50 30 DEEARN Oc1ccc(C=NNC(=Nc2ccccn2)c2ccccn2)cc1 ZINC000032666322 683878233 /nfs/dbraw/zinc/87/82/33/683878233.db2.gz DFEPQSKXVHJIAJ-FYJGNVAPSA-N 0 0 317.352 2.497 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C\c1ccccc1 ZINC000097657607 684055669 /nfs/dbraw/zinc/05/56/69/684055669.db2.gz VFAAHUQHXNZWON-IBSYWUHOSA-N 0 0 300.358 2.297 50 30 DEEARN Nc1ncnc(N=NCc2ccccc2OC(F)F)c1[N+](=O)[O-] ZINC000254685690 685198029 /nfs/dbraw/zinc/19/80/29/685198029.db2.gz LJYOMYUSJYFCPG-UHFFFAOYSA-N 0 0 324.247 2.014 50 30 DEEARN C[C@H](NC(=O)N1C[C@@H](C)N(CC#N)[C@@H](C)C1)c1ccccc1 ZINC000585137646 790331368 /nfs/dbraw/zinc/33/13/68/790331368.db2.gz MBNKOKDJELITIH-ZNMIVQPWSA-N 0 0 300.406 2.375 50 30 DEEARN CCc1ccc(CNc2ncnc(N3CCOCC3)c2C#N)cc1 ZINC000675018307 778334623 /nfs/dbraw/zinc/33/46/23/778334623.db2.gz PGRCUUUYMDYKHX-UHFFFAOYSA-N 0 0 323.400 2.359 50 30 DEEARN C#CCCC1(CCC(=O)Nc2cccc3c2OCC(=O)N3)N=N1 ZINC000952879828 792793772 /nfs/dbraw/zinc/79/37/72/792793772.db2.gz BLACZWZRXVQVGF-UHFFFAOYSA-N 0 0 312.329 2.312 50 30 DEEARN C#CCCC1(CCC(=O)N2C[C@H](C)O[C@@]3(CCCOC3)C2)N=N1 ZINC000952880255 792795264 /nfs/dbraw/zinc/79/52/64/792795264.db2.gz DXVKZTJKKNJRLS-HOCLYGCPSA-N 0 0 319.405 2.139 50 30 DEEARN Cc1nn(C)c(C)c1CN(C(=O)c1cc(C#N)cn1C)C1CC1 ZINC001506403565 1061943989 /nfs/dbraw/zinc/94/39/89/1061943989.db2.gz QDILFJWINHMYFH-UHFFFAOYSA-N 0 0 311.389 2.052 50 30 DEEARN C[C@H]1C[C@H](C)CN(C(=O)CON=C(N)Cc2ccc(F)cc2)C1 ZINC000095959079 1088881755 /nfs/dbraw/zinc/88/17/55/1088881755.db2.gz PJMHGKLESJKPMQ-STQMWFEESA-N 0 0 321.396 2.162 50 30 DEEARN Cc1c(N[C@@H](C)C(=O)NC(C)(C)C)cc(C#N)cc1[N+](=O)[O-] ZINC000079305626 185164058 /nfs/dbraw/zinc/16/40/58/185164058.db2.gz FFJBIUZWESQHNI-JTQLQIEISA-N 0 0 304.350 2.490 50 30 DEEARN CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)c1sccc1C#N)CC2 ZINC000089986392 185274641 /nfs/dbraw/zinc/27/46/41/185274641.db2.gz ORBVHOIOJZACDM-CHWSQXEVSA-N 0 0 320.414 2.012 50 30 DEEARN CCCCN(C)S(=O)(=O)Nc1cc(N(C)C)ccc1C#N ZINC000095417502 185359227 /nfs/dbraw/zinc/35/92/27/185359227.db2.gz RVFBBFVWGZNFBT-UHFFFAOYSA-N 0 0 310.423 2.013 50 30 DEEARN C=C(Br)CN(C)C1CCN(c2ncccn2)CC1 ZINC000095432237 185363601 /nfs/dbraw/zinc/36/36/01/185363601.db2.gz GSYVJFULZYJAAA-UHFFFAOYSA-N 0 0 311.227 2.286 50 30 DEEARN C=C[C@H](C)[C@@H](NC(=O)Cc1c(C)[nH]c2ccccc21)C(=O)OC ZINC000095459585 185370693 /nfs/dbraw/zinc/37/06/93/185370693.db2.gz IVAWMVMXAVBVGC-APPDUMDISA-N 0 0 314.385 2.499 50 30 DEEARN N#Cc1ccc(S(=O)(=O)NCc2cc(Cl)ccn2)cc1 ZINC000095462086 185370866 /nfs/dbraw/zinc/37/08/66/185370866.db2.gz AULVNCCWCRNWIQ-UHFFFAOYSA-N 0 0 307.762 2.085 50 30 DEEARN C=CCn1nc(C)c(CCC(=O)Nc2nnc(C)s2)c1C ZINC000072243096 191086218 /nfs/dbraw/zinc/08/62/18/191086218.db2.gz LLFAAQKTWZAFAP-UHFFFAOYSA-N 0 0 305.407 2.417 50 30 DEEARN C[C@@H](Nc1cc(N2CCC[C@@H]2CO)ncn1)c1ccc(C#N)cc1 ZINC000072276105 191098059 /nfs/dbraw/zinc/09/80/59/191098059.db2.gz GQYQOBSFIAZYIL-CZUORRHYSA-N 0 0 323.400 2.482 50 30 DEEARN C[C@H](c1cccc(C#N)c1)N1CCN(Cc2ccnc(N)c2)CC1 ZINC000225616459 186284023 /nfs/dbraw/zinc/28/40/23/186284023.db2.gz AXOAHTSATHDREI-OAHLLOKOSA-N 0 0 321.428 2.414 50 30 DEEARN COc1cccc(NC(=S)[C@@H](C#N)C(=O)N2CCCC2)c1 ZINC000000143815 180707335 /nfs/dbraw/zinc/70/73/35/180707335.db2.gz QGIASADJBFPJNZ-CYBMUJFWSA-N 0 0 303.387 2.197 50 30 DEEARN C=CCOC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 ZINC000002479777 180926460 /nfs/dbraw/zinc/92/64/60/180926460.db2.gz WAUWYPKDMWCIJH-UHFFFAOYSA-N 0 0 300.310 2.390 50 30 DEEARN C[C@@H](Sc1nnc(N)s1)C(=O)Nc1cccc(C#N)c1 ZINC000003372089 181012116 /nfs/dbraw/zinc/01/21/16/181012116.db2.gz WCYGJWDNMJMCEF-SSDOTTSWSA-N 0 0 305.388 2.111 50 30 DEEARN Cn1nc(C(=O)OCc2ccccc2C#N)c2ccccc2c1=O ZINC000003431298 181018921 /nfs/dbraw/zinc/01/89/21/181018921.db2.gz LVYSDEWPBMBWER-UHFFFAOYSA-N 0 0 319.320 2.162 50 30 DEEARN COc1ccc2c(c1)CCN1C3=C(C(=O)C[C@H]21)C(=O)O[C@@H](C)C3 ZINC000004028577 181064217 /nfs/dbraw/zinc/06/42/17/181064217.db2.gz DLRWZZDTKVAZAC-IINYFYTJSA-N 0 0 313.353 2.157 50 30 biogenic DEEARN Cc1cc(=O)[nH]c(NC=NOCc2c(F)cccc2Cl)n1 ZINC000004002862 181061334 /nfs/dbraw/zinc/06/13/34/181061334.db2.gz MXMRXUVZTOPSNP-UHFFFAOYSA-N 0 0 310.716 2.252 50 30 DEEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000004380890 181104485 /nfs/dbraw/zinc/10/44/85/181104485.db2.gz WHEHBOHPKPYEGW-CQSZACIVSA-N 0 0 302.330 2.052 50 30 DEEARN COC(=O)c1cn(CCC#N)nc1-c1ccc(OC)c(OC)c1 ZINC000004516894 181118835 /nfs/dbraw/zinc/11/88/35/181118835.db2.gz OVDJNGQNRZTGLV-UHFFFAOYSA-N 0 0 315.329 2.268 50 30 DEEARN O=[N+]([O-])c1ccc(N=NCc2cccc(O)c2O)c([N+](=O)[O-])c1 ZINC000004578514 181126993 /nfs/dbraw/zinc/12/69/93/181126993.db2.gz KIBCCSCEEFZYJB-VGOFMYFVSA-N 0 0 318.245 2.360 50 30 DEEARN COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(C)o2)cc1 ZINC000004651809 181131970 /nfs/dbraw/zinc/13/19/70/181131970.db2.gz NSQVHTXRHZUJEI-RVDMUPIBSA-N 0 0 308.359 2.299 50 30 DEEARN CNc1sc(C(=O)c2ccc(OC)c(OC)c2)c(N)c1C#N ZINC000004722379 181142355 /nfs/dbraw/zinc/14/23/55/181142355.db2.gz OQAJSQARKORLCD-UHFFFAOYSA-N 0 0 317.370 2.492 50 30 DEEARN Cc1ccc(N2C[C@@H](C(=O)N(C)C3(C#N)CCC3)CC2=O)cc1 ZINC000066336401 354709890 /nfs/dbraw/zinc/70/98/90/354709890.db2.gz IIZPQHFKJGFNFE-AWEZNQCLSA-N 0 0 311.385 2.253 50 30 DEEARN Cc1ccc(N2CCC[C@@H](N(C)C[C@H](C#N)CCC#N)C2)nn1 ZINC000072253905 354899246 /nfs/dbraw/zinc/89/92/46/354899246.db2.gz IPGFARAGHVNUCF-JKSUJKDBSA-N 0 0 312.421 2.129 50 30 DEEARN N#CC(C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccccn1 ZINC000073970949 354996266 /nfs/dbraw/zinc/99/62/66/354996266.db2.gz OQFFYHBJYNUCEP-LLVKDONJSA-N 0 0 321.258 2.139 50 30 DEEARN N=C(NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccncc1 ZINC000004860295 181164639 /nfs/dbraw/zinc/16/46/39/181164639.db2.gz UTMSZYNRSHPMSC-UHFFFAOYSA-N 0 0 320.692 2.121 50 30 DEEARN N#CC[C@@H](O)CNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000075260650 355077078 /nfs/dbraw/zinc/07/70/78/355077078.db2.gz AKLBZMFXPKGFSA-LLVKDONJSA-N 0 0 306.321 2.148 50 30 DEEARN Cc1ccc(F)cc1NC(=O)CSc1ncc(C#N)c(N)n1 ZINC000004973669 181182380 /nfs/dbraw/zinc/18/23/80/181182380.db2.gz YSADXQGCPJARMO-UHFFFAOYSA-N 0 0 317.349 2.109 50 30 DEEARN COC(=O)[C@H](Nc1ccc2oc(=O)[nH]c2c1)c1cccc(C#N)c1 ZINC000083047166 355462490 /nfs/dbraw/zinc/46/24/90/355462490.db2.gz WYHXJJYHWOGYFV-OAHLLOKOSA-N 0 0 323.308 2.319 50 30 DEEARN N#CC1(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)CCCC1 ZINC000095997983 355697156 /nfs/dbraw/zinc/69/71/56/355697156.db2.gz HGPPDJMKXPAHQB-UHFFFAOYSA-N 0 0 321.384 2.412 50 30 DEEARN COC(=O)c1ccccc1NC(=O)COc1ccc(C#N)cc1 ZINC000005108939 181204677 /nfs/dbraw/zinc/20/46/77/181204677.db2.gz WMYVHUFOQCCERO-UHFFFAOYSA-N 0 0 310.309 2.362 50 30 DEEARN C[C@@H](C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1)n1cccc1 ZINC000097379020 355705206 /nfs/dbraw/zinc/70/52/06/355705206.db2.gz NWYVMWRMFGYLEU-FUHWJXTLSA-N 0 0 322.412 2.458 50 30 DEEARN Cc1ccc(CC(=O)N2CC(Oc3ccc(C#N)cc3)C2)cn1 ZINC000130689375 355845007 /nfs/dbraw/zinc/84/50/07/355845007.db2.gz JOGAHAKKYKGNIY-UHFFFAOYSA-N 0 0 307.353 2.094 50 30 DEEARN Cc1cc(C)c2ncc(C#N)c(NCCS(C)(=O)=O)c2c1 ZINC000078654786 191905334 /nfs/dbraw/zinc/90/53/34/191905334.db2.gz NGBQBFGPTULTNJ-UHFFFAOYSA-N 0 0 303.387 2.180 50 30 DEEARN CC/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccc(F)cc1 ZINC000005243221 181220288 /nfs/dbraw/zinc/22/02/88/181220288.db2.gz AUONFVCRFMPUGR-GGYZLSAUSA-N 0 0 308.334 2.338 50 30 DEEARN CCCc1sc(C(=O)OCC(=O)NCCC#N)cc1CC ZINC000005364314 181234957 /nfs/dbraw/zinc/23/49/57/181234957.db2.gz QJTAWHMHHLLDSZ-UHFFFAOYSA-N 0 0 308.403 2.450 50 30 DEEARN COc1ccc(NC(=O)CN(C)C(=O)c2cccc(C#N)c2)cc1 ZINC000005511009 181251210 /nfs/dbraw/zinc/25/12/10/181251210.db2.gz DHLVVJGMKRBZTB-UHFFFAOYSA-N 0 0 323.352 2.278 50 30 DEEARN CC(C)(C)OC(=O)CCC(=O)NCc1cc(C#N)ccc1F ZINC000192322422 356220894 /nfs/dbraw/zinc/22/08/94/356220894.db2.gz HWAGCTFYDPNTJW-UHFFFAOYSA-N 0 0 306.337 2.435 50 30 DEEARN C=CCN(C)C(=O)N[C@H]1CCC(=O)N(C)[C@H]1c1cccs1 ZINC000195570717 356258136 /nfs/dbraw/zinc/25/81/36/356258136.db2.gz STBZYFNDQAUUJM-SMDDNHRTSA-N 0 0 307.419 2.237 50 30 DEEARN COc1ccccc1[C@H](C#N)NC(=O)[C@@H](O)C1CCCCC1 ZINC000225478887 356276597 /nfs/dbraw/zinc/27/65/97/356276597.db2.gz SEEHVWYVXIGLTE-HOCLYGCPSA-N 0 0 302.374 2.317 50 30 DEEARN CN(C)c1cc(CNC(=O)NCC2CCC(C#N)CC2)ccn1 ZINC000252492145 356334514 /nfs/dbraw/zinc/33/45/14/356334514.db2.gz MEEGTGUFCZAYDT-UHFFFAOYSA-N 0 0 315.421 2.277 50 30 DEEARN CC(=O)/N=C1\NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1 ZINC000005829508 181287649 /nfs/dbraw/zinc/28/76/49/181287649.db2.gz MGLWPPUPWWWJDY-JYOAFUTRSA-N 0 0 324.745 2.175 50 30 DEEARN Cn1c2ccccc2sc1=NN=Cc1ccc(O)c(O)c1O ZINC000606347219 360997549 /nfs/dbraw/zinc/99/75/49/360997549.db2.gz UNFYXQAJRRJSPX-UHFFFAOYSA-N 0 0 315.354 2.291 50 30 DEEARN COc1nccc(N[C@@H](Cc2ccccn2)[C@H]2C[C@H](O)C2)c1C#N ZINC000220330025 201574327 /nfs/dbraw/zinc/57/43/27/201574327.db2.gz SMUIUUOVOJZEML-QEORTHHSSA-N 0 0 324.384 2.151 50 30 DEEARN N#Cc1c(F)cccc1NC(=O)[C@H]1CCCN1C(=O)C1CC1 ZINC000096425054 193634701 /nfs/dbraw/zinc/63/47/01/193634701.db2.gz KEQCFGGKBLPFAD-CQSZACIVSA-N 0 0 301.321 2.037 50 30 DEEARN COc1cc(C#N)ccc1OCc1nnnn1Cc1ccccc1 ZINC000010892814 181680627 /nfs/dbraw/zinc/68/06/27/181680627.db2.gz HBWZOTONXYCLPQ-UHFFFAOYSA-N 0 0 321.340 2.181 50 30 DEEARN COc1ccc(C(=N)NOC(=O)c2cccs2)cc1OC ZINC000013555510 181861453 /nfs/dbraw/zinc/86/14/53/181861453.db2.gz WMYWBBRHBJQMIC-UHFFFAOYSA-N 0 0 306.343 2.243 50 30 DEEARN C#CCN1C(=O)S/C(=C\c2ccc(O)c(OCC)c2)C1=O ZINC000013939710 181913392 /nfs/dbraw/zinc/91/33/92/181913392.db2.gz ILWYSNBNQVRTLM-LCYFTJDESA-N 0 0 303.339 2.460 50 30 DEEARN Cc1[nH]nc(SCC(=O)Nc2ccc(C#N)cc2)c1[N+](=O)[O-] ZINC000015974321 182027395 /nfs/dbraw/zinc/02/73/95/182027395.db2.gz YTKACUMICFZCMT-UHFFFAOYSA-N 0 0 317.330 2.229 50 30 DEEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000018265399 182100953 /nfs/dbraw/zinc/10/09/53/182100953.db2.gz DVJJXBPAKBHAKG-UVTDQMKNSA-N 0 0 300.358 2.103 50 30 DEEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000019087817 182104844 /nfs/dbraw/zinc/10/48/44/182104844.db2.gz ZBIDRNKQFJZAHL-CYBMUJFWSA-N 0 0 309.749 2.271 50 30 DEEARN Cc1ccc([C@H](CNc2ncccc2C#N)N2CCOCC2)o1 ZINC000040477329 183074844 /nfs/dbraw/zinc/07/48/44/183074844.db2.gz HVOPZEUYMLJHQZ-HNNXBMFYSA-N 0 0 312.373 2.340 50 30 DEEARN N#Cc1cccc(OCCN2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000043117214 183339197 /nfs/dbraw/zinc/33/91/97/183339197.db2.gz QXBDARNMMMOTOM-UHFFFAOYSA-N 0 0 313.357 2.192 50 30 DEEARN Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(F)c(C#N)c2)[nH]n1 ZINC000159519052 197360177 /nfs/dbraw/zinc/36/01/77/197360177.db2.gz UUPHTYDFUQZUGI-SECBINFHSA-N 0 0 301.325 2.482 50 30 DEEARN N#Cc1ccc(C(=O)N(C[C@H]2CCCO2)C[C@H]2CCCO2)cc1 ZINC000058355413 184107853 /nfs/dbraw/zinc/10/78/53/184107853.db2.gz QUUACARONJCEQV-IAGOWNOFSA-N 0 0 314.385 2.358 50 30 DEEARN Cc1cc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)no1 ZINC000058246009 184094577 /nfs/dbraw/zinc/09/45/77/184094577.db2.gz PPFCABPIZHVXQV-UHFFFAOYSA-N 0 0 313.361 2.042 50 30 DEEARN N#Cc1cnn(C(=O)CCC(=O)c2ccc3c(c2)CCC3)c1N ZINC000064446978 184297093 /nfs/dbraw/zinc/29/70/93/184297093.db2.gz MZFWIKBYHGOPBP-UHFFFAOYSA-N 0 0 308.341 2.129 50 30 DEEARN N#Cc1ccc(NC[C@@H]2CCN(c3ncccc3C#N)C2)nc1 ZINC000065474209 184351253 /nfs/dbraw/zinc/35/12/53/184351253.db2.gz BOEAJFLAEGPONI-AWEZNQCLSA-N 0 0 304.357 2.158 50 30 DEEARN CC[C@H](CO)N(Cc1ccccn1)C(=O)c1cccc(C#N)c1 ZINC000065499470 184355224 /nfs/dbraw/zinc/35/52/24/184355224.db2.gz ISUWYMSUAKVGPP-QGZVFWFLSA-N 0 0 309.369 2.367 50 30 DEEARN CC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000065611605 184373745 /nfs/dbraw/zinc/37/37/45/184373745.db2.gz BFWILFVYRPFNER-RISCZKNCSA-N 0 0 317.414 2.444 50 30 DEEARN Cc1cnc(NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)s1 ZINC000066240881 184398234 /nfs/dbraw/zinc/39/82/34/184398234.db2.gz DHMHBTOMQUHSGX-UHFFFAOYSA-N 0 0 324.369 2.343 50 30 DEEARN COc1nc2ccn(Cc3csc(C)n3)c(=O)c2cc1C#N ZINC000067895701 184490204 /nfs/dbraw/zinc/49/02/04/184490204.db2.gz UJHBTCOGRIIOAK-UHFFFAOYSA-N 0 0 312.354 2.090 50 30 DEEARN COC(=O)C=CC(C(C)=O)=C(C)NCc1ccc(OC)cc1 ZINC000100285423 533124773 /nfs/dbraw/zinc/12/47/73/533124773.db2.gz OVAOAHORPJZRRB-KDNHCMJDSA-N 0 0 303.358 2.377 50 30 DEEARN CN(C)/C=C(\CCN1CCOCC1)C(=O)c1ccc(F)cc1 ZINC000020218635 257269024 /nfs/dbraw/zinc/26/90/24/257269024.db2.gz AMAJYILTJLYZEQ-FYWRMAATSA-N 0 0 306.381 2.176 50 30 DEEARN C[C@@H]1c2cccn2CCN1CC(=O)NC1(C#N)CCCCC1 ZINC000029701984 224496164 /nfs/dbraw/zinc/49/61/64/224496164.db2.gz WJAWTKQGQFRPHT-CQSZACIVSA-N 0 0 300.406 2.207 50 30 DEEARN Cc1nn(C)cc1C(=O)/C=C\c1ccc(N2CCOCC2)cc1 ZINC000096130204 224538767 /nfs/dbraw/zinc/53/87/67/224538767.db2.gz BKDSUWFLJQYZOC-YVMONPNESA-N 0 0 311.385 2.461 50 30 DEEARN CNC(=O)[C@@H]1CN(Cc2ccc(C#N)cc2)c2ccccc2O1 ZINC000007252442 134482329 /nfs/dbraw/zinc/48/23/29/134482329.db2.gz IPMRCWIGZGNJJT-KRWDZBQOSA-N 0 0 307.353 2.072 50 30 DEEARN CCOC1(OCC)N=C(N)[C@]2(C#N)C3(CCCCC3)[C@@]21C#N ZINC000000093612 286009569 /nfs/dbraw/zinc/00/95/69/286009569.db2.gz MHKZZGLGCXSEEQ-CABCVRRESA-N 0 0 302.378 2.068 50 30 DEEARN N#CC1(NC(=O)COC(=O)c2ccccc2Cl)CCCC1 ZINC000005059774 401728333 /nfs/dbraw/zinc/72/83/33/401728333.db2.gz QIVILOJSNCZVHD-UHFFFAOYSA-N 0 0 306.749 2.449 50 30 DEEARN Cc1nnc(S[C@H](C)C(=O)Nc2ccccc2C#N)n1C ZINC000007234866 401737669 /nfs/dbraw/zinc/73/76/69/401737669.db2.gz PJOPLRYMXSWEDI-SECBINFHSA-N 0 0 301.375 2.115 50 30 DEEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccccn2)C1=O ZINC000000086864 401687925 /nfs/dbraw/zinc/68/79/25/401687925.db2.gz CVOMAUKCVNNUFC-GOSISDBHSA-N 0 0 308.337 2.075 50 30 DEEARN C#C[C@](C)(CC)NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000000094511 401687981 /nfs/dbraw/zinc/68/79/81/401687981.db2.gz OYPFFIYEIIQZGT-MRXNPFEDSA-N 0 0 314.297 2.233 50 30 DEEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1O ZINC000000132929 401688335 /nfs/dbraw/zinc/68/83/35/401688335.db2.gz GIXUPNUDDGQFEK-HNNXBMFYSA-N 0 0 312.329 2.014 50 30 DEEARN CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=N)c(C#N)c1C ZINC000000132090 401688401 /nfs/dbraw/zinc/68/84/01/401688401.db2.gz CREUAWVGLLWKPY-UHFFFAOYSA-N 0 0 316.748 2.362 50 30 DEEARN CCOC(=O)c1cc(C#N)c(C)nc1Sc1cccc[n+]1[O-] ZINC000000152402 401688771 /nfs/dbraw/zinc/68/87/71/401688771.db2.gz ZLJYKZFFYWACAT-UHFFFAOYSA-N 0 0 315.354 2.223 50 30 DEEARN Cc1ccc(-c2ccc(/C=N/n3nnnc3N)o2)cc1Cl ZINC000000268360 401692829 /nfs/dbraw/zinc/69/28/29/401692829.db2.gz OFKQDJWYHFNLMK-FRKPEAEDSA-N 0 0 302.725 2.359 50 30 DEEARN COC(=O)c1cccc(NC(=O)c2ccc(C#N)c(C)n2)c1O ZINC000071889178 401692968 /nfs/dbraw/zinc/69/29/68/401692968.db2.gz XLNRLSIAPQFNJW-UHFFFAOYSA-N 0 0 311.297 2.006 50 30 DEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000000289861 401693410 /nfs/dbraw/zinc/69/34/10/401693410.db2.gz JKRZKHCIMKZLTP-ZDUSSCGKSA-N 0 0 303.314 2.134 50 30 DEEARN COc1ccc(OC)c([C@H]2NC(=S)NC(C)=C2C(C)=O)c1 ZINC000000361618 401695328 /nfs/dbraw/zinc/69/53/28/401695328.db2.gz JCJIFXMJJAHONK-CQSZACIVSA-N 0 0 306.387 2.086 50 30 DEEARN CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)cnc1C#N ZINC000000387559 401696136 /nfs/dbraw/zinc/69/61/36/401696136.db2.gz PZPBNGVKXRPJJV-UHFFFAOYSA-N 0 0 313.313 2.209 50 30 DEEARN CC(C)(C)C(=O)O/N=C1\CCS(=O)(=O)c2sccc21 ZINC000001393109 401706597 /nfs/dbraw/zinc/70/65/97/401706597.db2.gz QUAFNZAMXOKKLG-UKTHLTGXSA-N 0 0 301.389 2.219 50 30 DEEARN N#Cc1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000002656314 401716598 /nfs/dbraw/zinc/71/65/98/401716598.db2.gz HQIYEOGTZKDBBY-UHFFFAOYSA-N 0 0 308.293 2.151 50 30 DEEARN N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1 ZINC000013161469 401797050 /nfs/dbraw/zinc/79/70/50/401797050.db2.gz GVRQNZWMCBUJIY-HNNXBMFYSA-N 0 0 319.320 2.183 50 30 DEEARN C=CCCC(=O)N[C@@H](C(=O)OC)c1ccc(OC)c(OC)c1 ZINC000075147787 401752203 /nfs/dbraw/zinc/75/22/03/401752203.db2.gz GWDOUGGRSFKQBY-OAHLLOKOSA-N 0 0 307.346 2.000 50 30 DEEARN CCOC(=O)c1csc(=O)n1Cc1ccc(F)c(C#N)c1 ZINC000128058917 401761157 /nfs/dbraw/zinc/76/11/57/401761157.db2.gz ABZVNAUURPBRBM-UHFFFAOYSA-N 0 0 306.318 2.146 50 30 DEEARN C=CCn1nnc(NC(=O)c2cc3ccccc3cc2OC)n1 ZINC000010010785 401767222 /nfs/dbraw/zinc/76/72/22/401767222.db2.gz NMQWXYAHRMRBQW-UHFFFAOYSA-N 0 0 309.329 2.273 50 30 DEEARN N#Cc1ccc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 ZINC000075876587 401772156 /nfs/dbraw/zinc/77/21/56/401772156.db2.gz HRVUQLIZXFSJSJ-QGZVFWFLSA-N 0 0 319.364 2.089 50 30 DEEARN COC(=O)c1cc2c(ccn(-c3ccccc3C#N)c2=O)nc1C ZINC000012390366 401784591 /nfs/dbraw/zinc/78/45/91/401784591.db2.gz BUPHZHYQYUTKEE-UHFFFAOYSA-N 0 0 319.320 2.352 50 30 DEEARN CNC(=O)CN(C)c1nc(Cl)c(C#N)c(Cl)c1Cl ZINC000029469792 401856583 /nfs/dbraw/zinc/85/65/83/401856583.db2.gz ICFXXNWLUFHCKF-UHFFFAOYSA-N 0 0 307.568 2.096 50 30 DEEARN Cc1nc(CCNC(=O)[C@@H](C)Oc2ccccc2C#N)cs1 ZINC000029785079 401859096 /nfs/dbraw/zinc/85/90/96/401859096.db2.gz NEGAPVWNXRQVLM-LLVKDONJSA-N 0 0 315.398 2.449 50 30 DEEARN COc1ccc(N[C@H](C)C(=O)Nc2sccc2C#N)cn1 ZINC000030009550 401860620 /nfs/dbraw/zinc/86/06/20/401860620.db2.gz LFHLZYYFDUMUTK-SECBINFHSA-N 0 0 302.359 2.462 50 30 DEEARN Cc1sc(NC(=O)CCNC(=O)[C@H]2C[C@H]2C)c(C#N)c1C ZINC000033150902 401889343 /nfs/dbraw/zinc/88/93/43/401889343.db2.gz JOWCDHQNIJYACA-KCJUWKMLSA-N 0 0 305.403 2.337 50 30 DEEARN N#Cc1cc(N2CCC[C@@H]2C(=O)NC2CC2)nc2ccccc12 ZINC000134892669 401918670 /nfs/dbraw/zinc/91/86/70/401918670.db2.gz ALCKWJGMGRKUEI-MRXNPFEDSA-N 0 0 306.369 2.354 50 30 DEEARN Cc1nnc([C@@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)o1 ZINC000048275010 401997288 /nfs/dbraw/zinc/99/72/88/401997288.db2.gz FCPPQYIXEUPOOD-CYBMUJFWSA-N 0 0 311.389 2.129 50 30 DEEARN COc1ccc2cc(CN(C)CC(=O)NCCC#N)ccc2c1 ZINC000048309449 401997788 /nfs/dbraw/zinc/99/77/88/401997788.db2.gz IBNZKLARQURLMF-UHFFFAOYSA-N 0 0 311.385 2.310 50 30 DEEARN COCCNC(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000048167337 401994895 /nfs/dbraw/zinc/99/48/95/401994895.db2.gz BPRLXNQMOGUMCC-UHFFFAOYSA-N 0 0 300.314 2.106 50 30 DEEARN Cc1nnc([C@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)o1 ZINC000048275012 401997027 /nfs/dbraw/zinc/99/70/27/401997027.db2.gz FCPPQYIXEUPOOD-ZDUSSCGKSA-N 0 0 311.389 2.129 50 30 DEEARN COc1ccc([N+](=O)[O-])cc1[C@@H](C)NC(=O)c1cc(C#N)c[nH]1 ZINC000095963434 402037433 /nfs/dbraw/zinc/03/74/33/402037433.db2.gz SRUXSZUWWBDKRR-SECBINFHSA-N 0 0 314.301 2.294 50 30 DEEARN CN(C)c1ccc(C(=O)OCC2(C#N)CCOCC2)c(F)c1 ZINC000096003069 402045953 /nfs/dbraw/zinc/04/59/53/402045953.db2.gz YJCBJAFLGOQGPI-UHFFFAOYSA-N 0 0 306.337 2.369 50 30 DEEARN N#Cc1c(NCCNC(=O)C2CCCCC2)nc2ccccn21 ZINC000096007316 402046487 /nfs/dbraw/zinc/04/64/87/402046487.db2.gz LQGHHGYENQJXGU-UHFFFAOYSA-N 0 0 311.389 2.314 50 30 DEEARN COc1cc(OC)c(OC)cc1/C=C\C(=O)c1cnn(C)c1 ZINC000096311112 402077160 /nfs/dbraw/zinc/07/71/60/402077160.db2.gz UDDMXXCCUNZDPY-WAYWQWQTSA-N 0 0 302.330 2.342 50 30 DEEARN COc1cc(C(=O)/C=C\c2cccnc2)ccc1S(C)(=O)=O ZINC000096314020 402077311 /nfs/dbraw/zinc/07/73/11/402077311.db2.gz ZIUYABXESHVKTQ-ALCCZGGFSA-N 0 0 317.366 2.390 50 30 DEEARN Cc1cc(NC(=O)CSc2ccc(C#N)cc2F)n(C)n1 ZINC000096422162 402083224 /nfs/dbraw/zinc/08/32/24/402083224.db2.gz ZJLJKMHATIJHSP-UHFFFAOYSA-N 0 0 304.350 2.470 50 30 DEEARN COCCN(C(=O)c1ccnc(N(C)C)c1)c1ccc(C#N)cc1 ZINC000096425378 402083851 /nfs/dbraw/zinc/08/38/51/402083851.db2.gz SWYQLVONBNEKPT-UHFFFAOYSA-N 0 0 324.384 2.312 50 30 DEEARN N#Cc1cccc(-c2ncnn2Cc2nnsc2Cl)c1 ZINC000096430245 402085060 /nfs/dbraw/zinc/08/50/60/402085060.db2.gz FOSJYVQRZXWCCU-UHFFFAOYSA-N 0 0 302.750 2.370 50 30 DEEARN N#Cc1nccnc1N1CCC(c2nc(C(F)(F)F)c[nH]2)CC1 ZINC000096429645 402085456 /nfs/dbraw/zinc/08/54/56/402085456.db2.gz OXEVBZUABXPCJM-UHFFFAOYSA-N 0 0 322.294 2.474 50 30 DEEARN CC(C)(C#N)C(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000056677422 402089691 /nfs/dbraw/zinc/08/96/91/402089691.db2.gz PJZNKLDYFGEBMF-UHFFFAOYSA-N 0 0 318.352 2.052 50 30 DEEARN N#CCCCSc1nnc(N2CCCC2)n1C[C@H]1CCCO1 ZINC000058370156 402101169 /nfs/dbraw/zinc/10/11/69/402101169.db2.gz SAWQCAAIKCSKFN-CYBMUJFWSA-N 0 0 321.450 2.453 50 30 DEEARN N#CCCN(Cc1cccnc1)C(=O)c1cc2n[nH]nc2cc1F ZINC000097109052 402108342 /nfs/dbraw/zinc/10/83/42/402108342.db2.gz KKSDYKVVELBGOG-UHFFFAOYSA-N 0 0 324.319 2.048 50 30 DEEARN N#CCCn1ncc2c1ncnc2N1CCC[C@H]1c1ccc[nH]1 ZINC000097199686 402116192 /nfs/dbraw/zinc/11/61/92/402116192.db2.gz FWWMZDOXSLRMKW-AWEZNQCLSA-N 0 0 307.361 2.410 50 30 DEEARN N#CCNC(=O)[C@@H](c1cccc(Br)c1)N1CCCC1 ZINC000097212720 402117891 /nfs/dbraw/zinc/11/78/91/402117891.db2.gz OCPZJOAZQPUBLA-CYBMUJFWSA-N 0 0 322.206 2.226 50 30 DEEARN CC(C)(C)NC(=O)N1CCC(Nc2ncccc2C#N)CC1 ZINC000097234962 402119296 /nfs/dbraw/zinc/11/92/96/402119296.db2.gz NDHBVLZKLYCUPI-UHFFFAOYSA-N 0 0 301.394 2.338 50 30 DEEARN CCCc1ncc(CN2CCN(c3ncccc3C#N)CC2)cn1 ZINC000065451283 402124706 /nfs/dbraw/zinc/12/47/06/402124706.db2.gz YILXCBKBFXDXME-UHFFFAOYSA-N 0 0 322.416 2.018 50 30 DEEARN N#Cc1nc(=O)n(-c2ccccc2)c(N)c1N=Cc1ccsc1 ZINC000100419902 402141285 /nfs/dbraw/zinc/14/12/85/402141285.db2.gz QTLMDZSINGFIPF-ZCDGMHHDSA-N 0 0 321.365 2.329 50 30 DEEARN CC(=O)[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)Nc2ccccc21 ZINC000100066632 402139200 /nfs/dbraw/zinc/13/92/00/402139200.db2.gz ZAMRFCVSTLPQHV-YJBOKZPZSA-N 0 0 309.321 2.397 50 30 DEEARN C=CCNC1=C(C(=O)CCC)C(O)=C(C(=O)OC)C(C)(C)C1 ZINC000100319569 402140873 /nfs/dbraw/zinc/14/08/73/402140873.db2.gz XJMQSMFSMDEIGA-AWEZNQCLSA-N 0 0 307.390 2.174 50 30 DEEARN Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 ZINC000065136968 402122711 /nfs/dbraw/zinc/12/27/11/402122711.db2.gz OHGJJHGCYLOBMP-UHFFFAOYSA-N 0 0 307.313 2.352 50 30 DEEARN CCOC(=O)C(C(=O)OCC)=C1C=C(O)C(=O)c2ccccc21 ZINC000101263564 402144221 /nfs/dbraw/zinc/14/42/21/402144221.db2.gz NOYJQYUJKVGDGF-UHFFFAOYSA-N 0 0 316.309 2.205 50 30 DEEARN CCOc1ccc(Cl)c(C(=O)N[C@]2(C#N)CCSC2)n1 ZINC000069464459 402225438 /nfs/dbraw/zinc/22/54/38/402225438.db2.gz ICOISOMNCYOLLH-ZDUSSCGKSA-N 0 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/nfs/dbraw/zinc/66/54/28/193665428.db2.gz JFHHLNLQLDJXGY-VIFPVBQESA-N 0 0 317.208 2.295 50 30 DEEARN C=CCNC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 ZINC000012550836 181775705 /nfs/dbraw/zinc/77/57/05/181775705.db2.gz OTOVMXXVKMHPMA-UHFFFAOYSA-N 0 0 305.353 2.046 50 30 DEEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1ccc2c(c1)CCCC2 ZINC000012559916 181776776 /nfs/dbraw/zinc/77/67/76/181776776.db2.gz ZBTMUYGXDJUZGL-UHFFFAOYSA-N 0 0 323.400 2.105 50 30 DEEARN CS(=O)(=O)Cc1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000012580952 181779082 /nfs/dbraw/zinc/77/90/82/181779082.db2.gz AHRNANZQYDCLGZ-UHFFFAOYSA-N 0 0 314.366 2.355 50 30 DEEARN Cc1noc(C)c1CN(C)S(=O)(=O)Cc1ccccc1C#N ZINC000012928920 181813047 /nfs/dbraw/zinc/81/30/47/181813047.db2.gz KVQSAKHHYHWBOI-UHFFFAOYSA-N 0 0 319.386 2.125 50 30 DEEARN C/C(=C\C(=O)C(F)(F)F)N1CCN(C(=O)c2ccco2)CC1 ZINC000013148035 181833934 /nfs/dbraw/zinc/83/39/34/181833934.db2.gz QRQKFQOLTMHGNQ-MDZDMXLPSA-N 0 0 316.279 2.073 50 30 DEEARN COC(=O)[C@H]1CCN(C(=O)c2cc(C#N)cn2C)c2ccccc21 ZINC000089227481 284352805 /nfs/dbraw/zinc/35/28/05/284352805.db2.gz AVDQARHOMXJOCP-AWEZNQCLSA-N 0 0 323.352 2.204 50 30 DEEARN COC(=O)c1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 ZINC000016096376 182034185 /nfs/dbraw/zinc/03/41/85/182034185.db2.gz MSMJMSFRCCSUPG-UHFFFAOYSA-N 0 0 316.338 2.146 50 30 DEEARN CCc1ccc2nc(NC3=NCN(C(C)C)CN3)nc(C)c2c1 ZINC000019325506 182116237 /nfs/dbraw/zinc/11/62/37/182116237.db2.gz ZFMZDFOEIRKIJD-UHFFFAOYSA-N 0 0 312.421 2.306 50 30 DEEARN CCOc1nc(N)c(C#N)c(-c2cccc(OC)c2OC)c1C#N ZINC000020051268 182183921 /nfs/dbraw/zinc/18/39/21/182183921.db2.gz OVAQBIQOZGKFJP-UHFFFAOYSA-N 0 0 324.340 2.490 50 30 DEEARN C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC000160043200 197381943 /nfs/dbraw/zinc/38/19/43/197381943.db2.gz VMWJAQZDFMAJRI-RKFFSXRUSA-N 0 0 315.398 2.457 50 30 DEEARN C#CCOc1cccc(NC(=O)N[C@@H](C)Cc2cc(C)n[nH]2)c1 ZINC000159945932 197376091 /nfs/dbraw/zinc/37/60/91/197376091.db2.gz ZDCABXLALBQAKH-LBPRGKRZSA-N 0 0 312.373 2.483 50 30 DEEARN CC(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1 ZINC000021799510 182290337 /nfs/dbraw/zinc/29/03/37/182290337.db2.gz GEAJOXUOOWNSHX-BQYQJAHWSA-N 0 0 322.368 2.385 50 30 DEEARN CCCCCCCn1c(SC)nc2c1c(=O)[nH]c(=O)n2C ZINC000097949570 193771039 /nfs/dbraw/zinc/77/10/39/193771039.db2.gz GAHUXWXXSISLCZ-UHFFFAOYSA-N 0 0 310.423 2.116 50 30 DEEARN C[C@@H]1CN(CC(=O)Nc2cc(Cl)ccc2C#N)C[C@@H](C)O1 ZINC000023994917 182371800 /nfs/dbraw/zinc/37/18/00/182371800.db2.gz MUAVKHVFZJOTOZ-GHMZBOCLSA-N 0 0 307.781 2.259 50 30 DEEARN N#CCC[C@@H](C#N)CN1CCN(C(=O)c2ccccc2F)CC1 ZINC000040497407 183082067 /nfs/dbraw/zinc/08/20/67/183082067.db2.gz IEZJTNRDRGGHTG-AWEZNQCLSA-N 0 0 314.364 2.027 50 30 DEEARN N#Cc1ccc(C(=O)NCc2ccnc(-n3cccn3)c2)cc1 ZINC000040510762 183086787 /nfs/dbraw/zinc/08/67/87/183086787.db2.gz OWDQTYWFYXUNLW-UHFFFAOYSA-N 0 0 303.325 2.069 50 30 DEEARN C=CCNC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1 ZINC000046057955 183547271 /nfs/dbraw/zinc/54/72/71/183547271.db2.gz BLCGLMKRRJIFEP-UHFFFAOYSA-N 0 0 324.427 2.213 50 30 DEEARN Cc1c(OCC(=O)N[C@](C)(C#N)C(C)C)cccc1[N+](=O)[O-] ZINC000053837437 183914291 /nfs/dbraw/zinc/91/42/91/183914291.db2.gz GGMNBBNTTOEJHB-OAHLLOKOSA-N 0 0 305.334 2.337 50 30 DEEARN C=C(C)COc1ccccc1C(=O)N[C@H]1COC[C@@H]1OCC ZINC000055197539 183970668 /nfs/dbraw/zinc/97/06/68/183970668.db2.gz ABKRCBJTYJGHAI-HOCLYGCPSA-N 0 0 305.374 2.175 50 30 DEEARN COc1cc(OC)c(OC)cc1/C=C/C(=O)N(C)C[C@@H](C)C#N ZINC000058283163 184100065 /nfs/dbraw/zinc/10/00/65/184100065.db2.gz MUOHYOOOFFJCSD-SYTKJHMZSA-N 0 0 318.373 2.344 50 30 DEEARN CCOC[C@@H]1CCCN1C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000065380840 184331806 /nfs/dbraw/zinc/33/18/06/184331806.db2.gz CPTWLUQOIPRISX-KRWDZBQOSA-N 0 0 315.413 2.450 50 30 DEEARN C=CCn1cc([C@H]2CC(=O)Nc3n[nH]c(-c4cccnc4)c32)cn1 ZINC000065381216 184331908 /nfs/dbraw/zinc/33/19/08/184331908.db2.gz WZRFPWAIVFXWFC-CYBMUJFWSA-N 0 0 320.356 2.328 50 30 DEEARN CCOCn1nc(C)c(C[C@H](C)C(=O)N[C@H](CC)CC#N)c1C ZINC000521396343 257240036 /nfs/dbraw/zinc/24/00/36/257240036.db2.gz OMDXFDULVJYWIJ-SWLSCSKDSA-N 0 0 320.437 2.481 50 30 DEEARN COc1ccccc1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000008183651 257254038 /nfs/dbraw/zinc/25/40/38/257254038.db2.gz DUCKYFIAUSXLMS-UHFFFAOYSA-N 0 0 316.382 2.388 50 30 DEEARN N#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)nc2)c1 ZINC000003245608 401722966 /nfs/dbraw/zinc/72/29/66/401722966.db2.gz YSNHNZHDTBIZFH-UHFFFAOYSA-N 0 0 315.716 2.402 50 30 DEEARN Cn1ccnc1SCC(=O)N(CCC#N)Cc1ccco1 ZINC000008068130 401748470 /nfs/dbraw/zinc/74/84/70/401748470.db2.gz OJPLZRMRXBFAMX-UHFFFAOYSA-N 0 0 304.375 2.048 50 30 DEEARN C=CCN1CC2=C(C1=O)[C@H](c1ccc(C)cc1C)NC(=O)N2C ZINC000004143684 401725376 /nfs/dbraw/zinc/72/53/76/401725376.db2.gz YPLQOFUOLQESQG-INIZCTEOSA-N 0 0 311.385 2.282 50 30 DEEARN CSc1nc2n(n1)[C@H](c1ccccn1)C1C(=O)CCCC1=N2 ZINC000004412228 401726158 /nfs/dbraw/zinc/72/61/58/401726158.db2.gz KQAGREZSHNOYST-CYBMUJFWSA-N 0 0 313.386 2.417 50 30 DEEARN CCN(C[C@@H]1CCN(C(=O)C(C)(C)C#N)C1)CC(F)(F)F ZINC000075092568 401748723 /nfs/dbraw/zinc/74/87/23/401748723.db2.gz NTBLNTKOZXSQGL-NSHDSACASA-N 0 0 305.344 2.269 50 30 DEEARN Cc1nn(C)c(C)c1C(=O)/C=C/c1c(Br)cnn1C ZINC000006920991 401733907 /nfs/dbraw/zinc/73/39/07/401733907.db2.gz PLYUKKVBMKMCEU-AATRIKPKSA-N 0 0 323.194 2.429 50 30 DEEARN CO[C@@H](CNS(=O)(=O)Cc1cccc(C#N)c1)C(C)(C)C ZINC000074973627 401746045 /nfs/dbraw/zinc/74/60/45/401746045.db2.gz NRSDSMGPKUEXOH-AWEZNQCLSA-N 0 0 310.419 2.039 50 30 DEEARN N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 ZINC000000055284 401687650 /nfs/dbraw/zinc/68/76/50/401687650.db2.gz GZAXGZGXVBYGQK-UHFFFAOYSA-N 0 0 314.414 2.466 50 30 DEEARN N#Cc1ccsc1C(=O)N1CCC(Nc2cccnn2)CC1 ZINC000071863468 401688840 /nfs/dbraw/zinc/68/88/40/401688840.db2.gz MGAAUZYRJATSJB-UHFFFAOYSA-N 0 0 313.386 2.126 50 30 DEEARN N#CC1(C(=O)NCC[S@@](=O)c2ccccc2)CCCCC1 ZINC000071896474 401694068 /nfs/dbraw/zinc/69/40/68/401694068.db2.gz RVZFUPAFVNLQNW-NRFANRHFSA-N 0 0 304.415 2.384 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1 ZINC000000381109 401696153 /nfs/dbraw/zinc/69/61/53/401696153.db2.gz JYLLIPVKTXKOIT-UKRRQHHQSA-N 0 0 301.342 2.150 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1NCCc1nc(-c2ccco2)n[nH]1 ZINC000071910614 401696323 /nfs/dbraw/zinc/69/63/23/401696323.db2.gz NSMGLDXFYZBUPH-UHFFFAOYSA-N 0 0 324.300 2.499 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F ZINC000000381180 401696383 /nfs/dbraw/zinc/69/63/83/401696383.db2.gz DWKLFZQIVRMCLB-ABAIWWIYSA-N 0 0 319.332 2.289 50 30 DEEARN COc1ccccc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000000437591 401698220 /nfs/dbraw/zinc/69/82/20/401698220.db2.gz DVEDOVARJCVQIU-LFIBNONCSA-N 0 0 304.371 2.316 50 30 DEEARN Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000000509524 401699454 /nfs/dbraw/zinc/69/94/54/401699454.db2.gz JBBPEDLXXAFGIN-LZYBPNLTSA-N 0 0 317.374 2.169 50 30 DEEARN Cc1ccc(C(=O)Oc2cccc(/C=N/NC(N)=S)c2)cc1 ZINC000000566098 401700995 /nfs/dbraw/zinc/70/09/95/401700995.db2.gz YOOWMYMKJSPEPK-VCHYOVAHSA-N 0 0 313.382 2.381 50 30 DEEARN O=C1CCCC2=Nc3ncnn3[C@H](c3ccc4c(c3)OCCO4)C12 ZINC000072471331 401710189 /nfs/dbraw/zinc/71/01/89/401710189.db2.gz WQXYNWUGQCJPBC-MRXNPFEDSA-N 0 0 324.340 2.071 50 30 DEEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000013774282 401804667 /nfs/dbraw/zinc/80/46/67/401804667.db2.gz GDSVTAYIOKEJMS-QXMHVHEDSA-N 0 0 316.407 2.420 50 30 DEEARN N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000008435953 401752816 /nfs/dbraw/zinc/75/28/16/401752816.db2.gz GVRQNZWMCBUJIY-OAHLLOKOSA-N 0 0 319.320 2.183 50 30 DEEARN C=CCNC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl ZINC000008491044 401753630 /nfs/dbraw/zinc/75/36/30/401753630.db2.gz CEDVTIXHSGLVPX-UHFFFAOYSA-N 0 0 307.733 2.436 50 30 DEEARN C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccco3)cc2C1=O ZINC000008753381 401756474 /nfs/dbraw/zinc/75/64/74/401756474.db2.gz WFYIPYJRQZXNFP-UHFFFAOYSA-N 0 0 324.336 2.334 50 30 DEEARN C#CCSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1 ZINC000010613107 401771236 /nfs/dbraw/zinc/77/12/36/401771236.db2.gz FAUJBZIOKKKDEL-UHFFFAOYSA-N 0 0 316.773 2.488 50 30 DEEARN C[C@](O)(CNC(=O)NCc1cccc(C#N)c1)c1ccsc1 ZINC000076019852 401777815 /nfs/dbraw/zinc/77/78/15/401777815.db2.gz KZPAZHUERCKTNL-INIZCTEOSA-N 0 0 315.398 2.327 50 30 DEEARN N#Cc1cnc(N[C@@H]2CCCN(c3ccccc3F)C2=O)cn1 ZINC000128638180 401785987 /nfs/dbraw/zinc/78/59/87/401785987.db2.gz RQTZAWOZJRQYNJ-CYBMUJFWSA-N 0 0 311.320 2.095 50 30 DEEARN N#Cc1cccc(COC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1 ZINC000012796375 401792019 /nfs/dbraw/zinc/79/20/19/401792019.db2.gz FRCMGYMCOZJQAI-MRXNPFEDSA-N 0 0 307.305 2.383 50 30 DEEARN COc1ccc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)cc1OC ZINC000013124890 401796890 /nfs/dbraw/zinc/79/68/90/401796890.db2.gz LRJYNNMGVQTTRS-OAHLLOKOSA-N 0 0 314.345 2.173 50 30 DEEARN CN(C)C(=O)[C@@H]1CN(Cc2ccc(C#N)cc2)c2ccccc2O1 ZINC000040468498 401924922 /nfs/dbraw/zinc/92/49/22/401924922.db2.gz OGPHKXUHCSKLDG-SFHVURJKSA-N 0 0 321.380 2.414 50 30 DEEARN C=CCOc1ccc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1 ZINC000032593653 401880514 /nfs/dbraw/zinc/88/05/14/401880514.db2.gz ILQNNVMXMOLXKD-UHFFFAOYSA-N 0 0 321.340 2.479 50 30 DEEARN COCCNc1oc(COc2ccc(OC)cc2)nc1C#N ZINC000032675104 401881420 /nfs/dbraw/zinc/88/14/20/401881420.db2.gz KDXXWGKRULZWRT-UHFFFAOYSA-N 0 0 303.318 2.192 50 30 DEEARN N#Cc1cccc(NC(=O)Cn2cc(Br)cn2)c1 ZINC000037995893 401919543 /nfs/dbraw/zinc/91/95/43/401919543.db2.gz GOHNBXTXGIYUSS-UHFFFAOYSA-N 0 0 305.135 2.156 50 30 DEEARN C#Cc1cccc(NC(=O)N([C@H](C)CS(C)(=O)=O)C2CC2)c1 ZINC000089904091 401972515 /nfs/dbraw/zinc/97/25/15/401972515.db2.gz AZXCUCUDYBQGTB-GFCCVEGCSA-N 0 0 320.414 2.097 50 30 DEEARN CC[C@@H](O)[C@@H]1CCCCN1S(=O)(=O)c1cc(C#N)ccc1C ZINC000089942812 401976287 /nfs/dbraw/zinc/97/62/87/401976287.db2.gz OTASWUFVYLUEGF-LSDHHAIUSA-N 0 0 322.430 2.181 50 30 DEEARN CS(=O)(=O)C[C@H](Nc1cccc(C#N)n1)c1ccccc1 ZINC000091015236 401990240 /nfs/dbraw/zinc/99/02/40/401990240.db2.gz UNOPAGDIDSUZDI-AWEZNQCLSA-N 0 0 301.371 2.151 50 30 DEEARN C#CCNC(=O)CNC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000051585238 402035087 /nfs/dbraw/zinc/03/50/87/402035087.db2.gz WFPJQTQUPNZTLV-UHFFFAOYSA-N 0 0 319.364 2.129 50 30 DEEARN C#CCNC(=O)CNC(=O)Nc1cccc(Oc2ccccc2)c1 ZINC000051644523 402036061 /nfs/dbraw/zinc/03/60/61/402036061.db2.gz LFMOGIJZFCFHLD-UHFFFAOYSA-N 0 0 323.352 2.350 50 30 DEEARN C[C@@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(F)F)cc1 ZINC000096009900 402047097 /nfs/dbraw/zinc/04/70/97/402047097.db2.gz LFMDJLCQMVNDGG-JTQLQIEISA-N 0 0 318.345 2.253 50 30 DEEARN C#CCN(CC(=O)NCC(F)(F)F)[C@@H]1CCc2ccccc21 ZINC000052845776 402047544 /nfs/dbraw/zinc/04/75/44/402047544.db2.gz DCNFMGOMKIQVRK-CQSZACIVSA-N 0 0 310.319 2.288 50 30 DEEARN C[C@@H](OCC(F)(F)F)C(=O)Nc1n[nH]c(-c2ccccn2)n1 ZINC000053527494 402057537 /nfs/dbraw/zinc/05/75/37/402057537.db2.gz ACBBJCAYNDMABE-SSDOTTSWSA-N 0 0 315.255 2.422 50 30 DEEARN C=CC[C@@]1(CO)CCCN(C(=O)COc2cccc(F)c2)C1 ZINC000092028626 402000182 /nfs/dbraw/zinc/00/01/82/402000182.db2.gz DBHUCJRYPZXKCI-QGZVFWFLSA-N 0 0 307.365 2.382 50 30 DEEARN CCCCCCCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O ZINC000048557040 402002093 /nfs/dbraw/zinc/00/20/93/402002093.db2.gz GREKIJKLOPRXTN-UHFFFAOYSA-N 0 0 318.377 2.220 50 30 DEEARN C=C(C)CN(C)C(=O)CC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000055183256 402077211 /nfs/dbraw/zinc/07/72/11/402077211.db2.gz JOVWWBIFYFVGBE-UHFFFAOYSA-N 0 0 304.434 2.496 50 30 DEEARN CC(=O)C[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 ZINC000055243460 402078525 /nfs/dbraw/zinc/07/85/25/402078525.db2.gz JHQIZBXNUJVHRC-QZTJIDSGSA-N 0 0 300.402 2.342 50 30 biogenic DEEARN N#CCNC(=O)CN1CCSC[C@@H]1c1ccc(Cl)cc1 ZINC000096407696 402078877 /nfs/dbraw/zinc/07/88/77/402078877.db2.gz AZXOOEUCMHDUMD-CYBMUJFWSA-N 0 0 309.822 2.070 50 30 DEEARN C=C(C)COc1ccccc1C(=O)N[C@H]1CC=CC[C@H]1C(N)=O ZINC000055402583 402081981 /nfs/dbraw/zinc/08/19/81/402081981.db2.gz MJXVCRHNGCZZAJ-HIFRSBDPSA-N 0 0 314.385 2.191 50 30 DEEARN C[C@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)c2ccc(F)cc2O1 ZINC000096424574 402083692 /nfs/dbraw/zinc/08/36/92/402083692.db2.gz BJAMAHHBHPSMFH-GTNSWQLSSA-N 0 0 317.364 2.221 50 30 DEEARN Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N[C@@H](C)CC#N)c1 ZINC000096500060 402097272 /nfs/dbraw/zinc/09/72/72/402097272.db2.gz VPNVPPKNJVMYAT-QMMMGPOBSA-N 0 0 317.754 2.137 50 30 DEEARN C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000058342514 402100509 /nfs/dbraw/zinc/10/05/09/402100509.db2.gz LHOYBLLDAWRVMI-CYBMUJFWSA-N 0 0 316.382 2.134 50 30 DEEARN Cn1cnc2cc(C(=O)OCCNc3ncccc3C#N)ccc21 ZINC000097039072 402101237 /nfs/dbraw/zinc/10/12/37/402101237.db2.gz DMAOHMZBMXLFCM-UHFFFAOYSA-N 0 0 321.340 2.109 50 30 DEEARN CCC[C@@H](NC(N)=O)C(=O)N(Cc1ccc(C#N)cc1)C(C)C ZINC000063667879 402114306 /nfs/dbraw/zinc/11/43/06/402114306.db2.gz FKUXEGFASBYWOB-OAHLLOKOSA-N 0 0 316.405 2.132 50 30 DEEARN O=C(Nc1nc(O)c[nH]1)c1ccc(OCC2CCCCC2)cc1 ZINC000054100829 402062562 /nfs/dbraw/zinc/06/25/62/402062562.db2.gz WOGGWDDDCJYQSB-UHFFFAOYSA-N 0 0 315.373 2.436 50 30 DEEARN O=C(/C=C\N1CCC[C@@H]1C(=O)Nc1nccs1)C(F)(F)F ZINC000097549896 402126975 /nfs/dbraw/zinc/12/69/75/402126975.db2.gz HCBKRDDSWQVHIM-WAXIIBMWSA-N 0 0 319.308 2.191 50 30 DEEARN CCC(=O)N1CCC(CNC=C2C(=O)CC(C)(C)CC2=O)CC1 ZINC000100553004 402141691 /nfs/dbraw/zinc/14/16/91/402141691.db2.gz ITQBNGMUUCIDGK-UHFFFAOYSA-N 0 0 320.433 2.067 50 30 DEEARN CCCNC1=C(C(=O)CCC)C(O)=C(C(=O)OC)C(C)(C)C1 ZINC000100319418 402140860 /nfs/dbraw/zinc/14/08/60/402140860.db2.gz PVTGMJVXKGTMCY-AWEZNQCLSA-N 0 0 309.406 2.398 50 30 DEEARN N#CCc1cccc(C(=O)NCc2cccc3c2OCCO3)c1 ZINC000069484386 402225969 /nfs/dbraw/zinc/22/59/69/402225969.db2.gz RRPSTZGDJHULQO-UHFFFAOYSA-N 0 0 308.337 2.454 50 30 DEEARN COCCN(CCC#N)S(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000069842068 402246812 /nfs/dbraw/zinc/24/68/12/402246812.db2.gz KYTDVWRUQJDOQI-UHFFFAOYSA-N 0 0 320.773 2.030 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000069970494 402253528 /nfs/dbraw/zinc/25/35/28/402253528.db2.gz SBAZCSBIDDKRHJ-GUYCJALGSA-N 0 0 324.384 2.423 50 30 DEEARN Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1 ZINC000071770709 402277459 /nfs/dbraw/zinc/27/74/59/402277459.db2.gz OWOKCUXVMOFUSP-UHFFFAOYSA-N 0 0 312.387 2.386 50 30 DEEARN CCOC1CCN(C(=O)[C@H](C)Oc2cccc(C#N)c2)CC1 ZINC000071825502 402283372 /nfs/dbraw/zinc/28/33/72/402283372.db2.gz NDTAQNHWLUFRHU-ZDUSSCGKSA-N 0 0 302.374 2.353 50 30 DEEARN Cc1nnc(N2CCCN(c3nccs3)CC2)c(C#N)c1C ZINC000071830473 402285386 /nfs/dbraw/zinc/28/53/86/402285386.db2.gz WVSWUNRNDOPRIG-UHFFFAOYSA-N 0 0 314.418 2.138 50 30 DEEARN O=C(CCCNc1ccc([N+](=O)[O-])cc1)N=C1NCCS1 ZINC000071846770 402287496 /nfs/dbraw/zinc/28/74/96/402287496.db2.gz RZBNJWGFCJIJQH-UHFFFAOYSA-N 0 0 308.363 2.006 50 30 DEEARN N#Cc1ccc(C(=O)NCc2nnc(-c3ccc(F)cc3)[nH]2)cc1 ZINC000071858757 402289591 /nfs/dbraw/zinc/28/95/91/402289591.db2.gz IPCWQWOADJRKIF-UHFFFAOYSA-N 0 0 321.315 2.412 50 30 DEEARN CCc1nc2sc3c(c2c(=O)n1N=CN(C)C)CCCC3 ZINC000245285385 402452909 /nfs/dbraw/zinc/45/29/09/402452909.db2.gz WUDAMIQDLWDQKD-UHFFFAOYSA-N 0 0 304.419 2.252 50 30 DEEARN CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3cccc(C)c3)[C@@]21C#N ZINC000169296617 402501363 /nfs/dbraw/zinc/50/13/63/402501363.db2.gz PZQOZGDLZLQNMT-XIRDDKMYSA-N 0 0 324.384 2.210 50 30 DEEARN CN(C)N=C1C[C@@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N ZINC000252598071 402659229 /nfs/dbraw/zinc/65/92/29/402659229.db2.gz CXUJDDXXXCSOIH-AWEZNQCLSA-N 0 0 302.341 2.159 50 30 DEEARN COCCN1C[C@H](Cc2nc(C(C)C)ccc2C#N)CC1=O ZINC000252482327 402654660 /nfs/dbraw/zinc/65/46/60/402654660.db2.gz DCZOZQXRHMDLCH-CYBMUJFWSA-N 0 0 301.390 2.114 50 30 DEEARN C[C@H]1CN(C(=O)NCCOc2ccc(C#N)cc2)CC(C)(C)O1 ZINC000173799203 402712786 /nfs/dbraw/zinc/71/27/86/402712786.db2.gz FWZOJDAPQBMALE-ZDUSSCGKSA-N 0 0 317.389 2.146 50 30 DEEARN Cc1nsc(NCc2ccnc(N3CCOCC3)c2)c1C#N ZINC000253415225 402664160 /nfs/dbraw/zinc/66/41/60/402664160.db2.gz GYTSEBUSPRPNSY-UHFFFAOYSA-N 0 0 315.402 2.167 50 30 DEEARN CC(=NNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2 ZINC000254444133 402670790 /nfs/dbraw/zinc/67/07/90/402670790.db2.gz NAOJAMCZYWWRQG-UHFFFAOYSA-N 0 0 318.354 2.118 50 30 DEEARN C[C@H](Oc1cccc(Br)c1)C(=O)N(CC#N)CC#N ZINC000173372912 402694517 /nfs/dbraw/zinc/69/45/17/402694517.db2.gz JIMBINPLCZBOSU-JTQLQIEISA-N 0 0 322.162 2.092 50 30 DEEARN CC(C)CC(=O)N[C@H](CC(N)=O)C(=O)N1CCS[C@H](C)C1 ZINC000330031981 404532290 /nfs/dbraw/zinc/53/22/90/404532290.db2.gz GWBHOMGPKMYLCZ-GHMZBOCLSA-N 0 0 315.439 2.247 50 30 DEEARN CCO[C@H]1C[C@H](O)C12CCN(C(=O)C1(C#N)CCCCC1)CC2 ZINC000089986277 286543327 /nfs/dbraw/zinc/54/33/27/286543327.db2.gz QEYMJYHWCZYRLF-GJZGRUSLSA-N 0 0 320.433 2.239 50 30 DEEARN Cc1cccc2[nH]c(CCNC(=O)N3CCC[C@H](C#N)C3)nc21 ZINC000426550471 405368411 /nfs/dbraw/zinc/36/84/11/405368411.db2.gz OETNCGQAJPODKK-CYBMUJFWSA-N 0 0 311.389 2.359 50 30 DEEARN CNC(=O)[C@H]1CCC[C@@H]1Nc1c(C#N)cnn1-c1ccccc1 ZINC000585092680 405866865 /nfs/dbraw/zinc/86/68/65/405866865.db2.gz JADKOVPOZQTTJV-GJZGRUSLSA-N 0 0 309.373 2.071 50 30 DEEARN COc1ccc(C(N)=O)c(OCc2cn3ccccc3c2C#N)c1 ZINC000048304064 424831601 /nfs/dbraw/zinc/83/16/01/424831601.db2.gz RAJXMXOBWCLSEW-UHFFFAOYSA-N 0 0 321.336 2.497 50 30 DEEARN CNC(=O)[C@@H](C#N)C(=O)CCc1nc2cc(Cl)ccc2s1 ZINC000101009726 424846257 /nfs/dbraw/zinc/84/62/57/424846257.db2.gz JAEZPSVCLJQCSK-VIFPVBQESA-N 0 0 321.789 2.337 50 30 DEEARN COc1ccccc1/C(C)=C\C(=O)N[C@H](C#N)[C@H]1CCOC1 ZINC000101392877 424847035 /nfs/dbraw/zinc/84/70/35/424847035.db2.gz MTVQEDNDFHRKCI-KPXZUXBZSA-N 0 0 300.358 2.143 50 30 DEEARN N#C[C@@H](C(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCCC1 ZINC000103259656 424848598 /nfs/dbraw/zinc/84/85/98/424848598.db2.gz HEVUTYZAMLOWSJ-HNNXBMFYSA-N 0 0 309.369 2.432 50 30 DEEARN CC(C)CN(Cc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000026653998 277381447 /nfs/dbraw/zinc/38/14/47/277381447.db2.gz UUPFYGYVXGOICO-INIZCTEOSA-N 0 0 306.431 2.203 50 30 DEEARN C[C@@H]1CN(C)c2ccccc2CN1C(=O)c1cc(C#N)cn1C ZINC000081612223 288110489 /nfs/dbraw/zinc/11/04/89/288110489.db2.gz VDGFEDXONWUBAS-CYBMUJFWSA-N 0 0 308.385 2.377 50 30 DEEARN O=C1CN2C(=C1c1nc3ccccc3[nH]1)NC(=O)c1ccccc12 ZINC000101095063 280265210 /nfs/dbraw/zinc/26/52/10/280265210.db2.gz SLBZLDJAVOJKFF-UHFFFAOYSA-N 0 0 316.320 2.064 50 30 DEEARN Cc1ccc2c(c1)/C(=N/NC(N)=S)C(=O)N2Cc1ccccc1 ZINC000008682599 281050026 /nfs/dbraw/zinc/05/00/26/281050026.db2.gz OVFYQCXMQVXJSG-CYVLTUHYSA-N 0 0 324.409 2.079 50 30 DEEARN N#Cc1cccnc1N1CCC2(CC1)c1ccccc1NC2=O ZINC000072159112 294972883 /nfs/dbraw/zinc/97/28/83/294972883.db2.gz OMJXUUSOUCOTKI-UHFFFAOYSA-N 0 0 304.353 2.444 50 30 DEEARN N#Cc1c(N)nc2c(c1-c1ccc([O-])c(Cl)c1)C[NH2+]CC2 ZINC000072135606 303177248 /nfs/dbraw/zinc/17/72/48/303177248.db2.gz RTJYJMCZSMJSPY-UHFFFAOYSA-N 0 0 300.749 2.207 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(C)cc2C)CC1 ZINC000020357049 518864229 /nfs/dbraw/zinc/86/42/29/518864229.db2.gz ZPFREQGGWCFSQD-INIZCTEOSA-N 0 0 302.418 2.401 50 30 DEEARN C=CCNC(=O)[C@@H](C)Nc1ccc(F)c(NC(=O)C2CC2)c1 ZINC000032771703 518913544 /nfs/dbraw/zinc/91/35/44/518913544.db2.gz YKYYMMDMXWOWCQ-SNVBAGLBSA-N 0 0 305.353 2.277 50 30 DEEARN CCCNC(=O)c1c(/N=C/c2cccc(OC)c2)cnn1C ZINC000002798058 519897438 /nfs/dbraw/zinc/89/74/38/519897438.db2.gz MGDVUONAMSULMX-VCHYOVAHSA-N 0 0 300.362 2.319 50 30 DEEARN CCOc1ccc(C#N)cc1NCC(=O)NC1(C#N)CCCC1 ZINC000058159677 520870279 /nfs/dbraw/zinc/87/02/79/520870279.db2.gz BRGSDBANSXSCON-UHFFFAOYSA-N 0 0 312.373 2.321 50 30 DEEARN COc1c(F)cc(NCC(=O)N[C@](C)(C#N)C2CC2)cc1F ZINC000055893466 521860008 /nfs/dbraw/zinc/86/00/08/521860008.db2.gz MVBFWWXFJXFPKI-OAHLLOKOSA-N 0 0 309.316 2.194 50 30 DEEARN COCCCCC(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 ZINC000074674091 523092640 /nfs/dbraw/zinc/09/26/40/523092640.db2.gz UERTUFAOWFSXQS-QGZVFWFLSA-N 0 0 315.417 2.040 50 30 DEEARN N#CCC[C@H](C#N)CN1CCN(CCOc2ccccc2)CC1 ZINC000025231073 526465510 /nfs/dbraw/zinc/46/55/10/526465510.db2.gz GGPMLUNKYNPHRR-QGZVFWFLSA-N 0 0 312.417 2.127 50 30 DEEARN N#CCc1ccc(OCC(=O)N2CCC[C@H](n3cccn3)C2)cc1 ZINC000065609506 526485922 /nfs/dbraw/zinc/48/59/22/526485922.db2.gz GGSRCHHSCIUONJ-INIZCTEOSA-N 0 0 324.384 2.192 50 30 DEEARN N#CCc1ccccc1C(=O)OCC(=O)NCc1cccs1 ZINC000022558416 526487291 /nfs/dbraw/zinc/48/72/91/526487291.db2.gz ILDMXFZFYBSTBR-UHFFFAOYSA-N 0 0 314.366 2.287 50 30 DEEARN N#C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C1CCCCC1 ZINC000071908673 526496605 /nfs/dbraw/zinc/49/66/05/526496605.db2.gz DFGPHQZQQKVNHP-QWHCGFSZSA-N 0 0 307.423 2.417 50 30 DEEARN C=C(C)CN(CC)C(=O)N[C@H]1CCN(C(=O)C2CCCC2)C1 ZINC000095417374 526533134 /nfs/dbraw/zinc/53/31/34/526533134.db2.gz JNGKLCLVTMLMIU-HNNXBMFYSA-N 0 0 307.438 2.385 50 30 DEEARN NC(Cc1ccccc1)=NOCC(=O)NC1CCCCCC1 ZINC000058376979 526814071 /nfs/dbraw/zinc/81/40/71/526814071.db2.gz DYOLNPUBSYKKOJ-UHFFFAOYSA-N 0 0 303.406 2.357 50 30 DEEARN C#CCO[C@H](C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C ZINC000294491517 527082735 /nfs/dbraw/zinc/08/27/35/527082735.db2.gz RKTFGQSGHCFINS-CXAGYDPISA-N 0 0 317.385 2.309 50 30 DEEARN C#CCn1c2ccc(CC)cc2s/c1=N\C(=O)c1ccn(C)n1 ZINC000101070057 527176937 /nfs/dbraw/zinc/17/69/37/527176937.db2.gz PLPXPSOXDZRYPL-ZCXUNETKSA-N 0 0 324.409 2.373 50 30 DEEARN O=C(Nc1nn[nH]n1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000022608308 624499805 /nfs/dbraw/zinc/49/98/05/624499805.db2.gz GWGIICKCLHLVKK-UHFFFAOYSA-N 0 0 302.294 2.208 50 30 DEEARN O=[N+]([O-])c1ccccc1NC(=S)NN=Cc1cccnc1 ZINC000254588943 636335299 /nfs/dbraw/zinc/33/52/99/636335299.db2.gz JAMAJHSQDGFMHP-UHFFFAOYSA-N 0 0 301.331 2.310 50 30 DEEARN N#Cc1cc2c(nc1OCC(=O)[C@@H]1CCOC1)CCCCC2 ZINC000874434683 648091190 /nfs/dbraw/zinc/09/11/90/648091190.db2.gz ZYXBIGPBTARAIC-CYBMUJFWSA-N 0 0 300.358 2.207 50 30 DEEARN C#CCCCC(=O)Nc1[nH]nc2cnc(Br)cc21 ZINC000585126172 790320120 /nfs/dbraw/zinc/32/01/20/790320120.db2.gz QTYAWFYDUZQQGK-UHFFFAOYSA-N 0 0 307.151 2.462 50 30 DEEARN C#CCCC1(CCC(=O)NCCc2cn3c(n2)CCCC3)N=N1 ZINC000952882779 792796864 /nfs/dbraw/zinc/79/68/64/792796864.db2.gz XNLYYBYKJIFDEU-UHFFFAOYSA-N 0 0 313.405 2.234 50 30 DEEARN C#CCCC1(CCC(=O)N2CC[C@H](C(N)=O)c3ccccc32)N=N1 ZINC000952882664 792797090 /nfs/dbraw/zinc/79/70/90/792797090.db2.gz WSNQCVRXNPRLFI-AWEZNQCLSA-N 0 0 324.384 2.348 50 30 DEEARN Cn1cc(C#N)cc1C(=O)N1CCC[C@H](C(=O)c2ccccn2)C1 ZINC001506403589 1061942486 /nfs/dbraw/zinc/94/24/86/1061942486.db2.gz CQOGTOLDIMBSGN-AWEZNQCLSA-N 0 0 322.368 2.027 50 30 DEEARN N#Cc1cccnc1SCC(=O)NC(=O)NC1CCCCC1 ZINC000007051849 539327212 /nfs/dbraw/zinc/32/72/12/539327212.db2.gz AKJFAGSLBGSONJ-UHFFFAOYSA-N 0 0 318.402 2.204 50 30 DEEARN C=CCN(Cc1cccc(Br)c1)S(C)(=O)=O ZINC000095437193 185365128 /nfs/dbraw/zinc/36/51/28/185365128.db2.gz WUNASIGZISUXEK-UHFFFAOYSA-N 0 0 304.209 2.397 50 30 DEEARN N#Cc1cc(F)c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c(F)c1 ZINC000095447892 185368175 /nfs/dbraw/zinc/36/81/75/185368175.db2.gz RXUDTPYWKQOSTA-GOEBONIOSA-N 0 0 314.291 2.225 50 30 DEEARN Cc1ccc(C(=O)N2CCOC[C@@H]2C#N)c(Br)c1 ZINC000097021448 185398552 /nfs/dbraw/zinc/39/85/52/185398552.db2.gz MAKFAAYMUHYLHW-JTQLQIEISA-N 0 0 309.163 2.122 50 30 DEEARN CC[C@@H](N[C@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1 ZINC000083032509 539387063 /nfs/dbraw/zinc/38/70/63/539387063.db2.gz HNIZDCISBMLROX-KGLIPLIRSA-N 0 0 314.345 2.205 50 30 DEEARN C=C(C)CNC(=S)N1CCC[C@H](C(=O)N2CCC(C)CC2)C1 ZINC000084697938 539397961 /nfs/dbraw/zinc/39/79/61/539397961.db2.gz DUKQMVKRJAUODM-HNNXBMFYSA-N 0 0 323.506 2.408 50 30 DEEARN Cc1ccccc1C(=O)N[C@H](C(=O)N(C)C[C@H](C)C#N)C(C)C ZINC000058018885 190690841 /nfs/dbraw/zinc/69/08/41/190690841.db2.gz SPXZNEFNUCPRDD-CJNGLKHVSA-N 0 0 315.417 2.368 50 30 DEEARN C#CCN(Cc1ccco1)C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C ZINC000230137464 201866107 /nfs/dbraw/zinc/86/61/07/201866107.db2.gz MDXVPMTXCYLYCQ-RRFJBIMHSA-N 0 0 302.374 2.238 50 30 DEEARN CC[C@H](Nc1cccc(C#N)n1)c1cccc(S(N)(=O)=O)c1 ZINC000170692602 197808911 /nfs/dbraw/zinc/80/89/11/197808911.db2.gz OENJTOZEKYAFIJ-AWEZNQCLSA-N 0 0 316.386 2.164 50 30 DEEARN N#Cc1ccccc1Cn1ccn2nc3c(c2c1=O)CCCC3 ZINC000169760028 539613394 /nfs/dbraw/zinc/61/33/94/539613394.db2.gz DCODILCGAKJOTJ-UHFFFAOYSA-N 0 0 304.353 2.295 50 30 DEEARN CCOC(=O)c1ccc(C#N)c(I)c1 ZINC000147368062 186039464 /nfs/dbraw/zinc/03/94/64/186039464.db2.gz VJNQGXXEHMTDGA-UHFFFAOYSA-N 0 0 301.083 2.340 50 30 DEEARN Cc1n[nH]c(C(=O)N[C@@H](C#N)c2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000072282076 191102432 /nfs/dbraw/zinc/10/24/32/191102432.db2.gz QDUOEAHGVQCHRE-JTQLQIEISA-N 0 0 319.708 2.274 50 30 DEEARN C=C(C)[C@@H](NC(=O)CCn1cncn1)c1ccc(F)c(F)c1 ZINC000186063515 186237545 /nfs/dbraw/zinc/23/75/45/186237545.db2.gz ZEBXDOWMHUDZJB-OAHLLOKOSA-N 0 0 306.316 2.380 50 30 DEEARN C#CCSc1nnc(CC(OC)OC)n1-c1ccccc1 ZINC000003189654 180990269 /nfs/dbraw/zinc/99/02/69/180990269.db2.gz HZVPKDUCCBYWLM-UHFFFAOYSA-N 0 0 303.387 2.154 50 30 DEEARN COc1cc(C#N)ccc1OCc1cc(=O)n2ccsc2n1 ZINC000003374616 181012969 /nfs/dbraw/zinc/01/29/69/181012969.db2.gz YHCZRMYVWRDSNH-UHFFFAOYSA-N 0 0 313.338 2.215 50 30 DEEARN O=C(COc1ccccc1)N(O)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000003832515 353992215 /nfs/dbraw/zinc/99/22/15/353992215.db2.gz NWUCDDFSTFQCFT-HNNXBMFYSA-N 0 0 316.313 2.301 50 30 DEEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCC)c1 ZINC000004113692 181075313 /nfs/dbraw/zinc/07/53/13/181075313.db2.gz MPZOVNZIZWMXDQ-OAHLLOKOSA-N 0 0 316.357 2.442 50 30 DEEARN Cc1ccc(-c2csc3ncn(/N=C/N(C)C)c(=O)c23)o1 ZINC000004144184 181078839 /nfs/dbraw/zinc/07/88/39/181078839.db2.gz HRUAQXCFCFQWOF-LZYBPNLTSA-N 0 0 302.359 2.379 50 30 DEEARN COc1cccc(CN=Nc2ncccc2[N+](=O)[O-])c1OC ZINC000004363530 181102369 /nfs/dbraw/zinc/10/23/69/181102369.db2.gz GRCYQIMUVPKNDJ-CXUHLZMHSA-N 0 0 302.290 2.453 50 30 DEEARN N=C(NOC(=O)N1CCOCC1)c1c(Cl)cccc1Cl ZINC000004394837 181106973 /nfs/dbraw/zinc/10/69/73/181106973.db2.gz WZUYTFFZCINVBV-UHFFFAOYSA-N 0 0 318.160 2.083 50 30 DEEARN CN(C)CC(=O)Nc1ccc(NC(=O)c2cccc(C#N)c2)cc1 ZINC000073306463 191302594 /nfs/dbraw/zinc/30/25/94/191302594.db2.gz CEEKDJZINQVOJF-UHFFFAOYSA-N 0 0 322.368 2.311 50 30 DEEARN N#Cc1cccc(COC(=O)c2cc3c([nH]c2=O)CCCC3)c1 ZINC000069212155 354854703 /nfs/dbraw/zinc/85/47/03/354854703.db2.gz KLJJWOAHJFXUSI-UHFFFAOYSA-N 0 0 308.337 2.482 50 30 DEEARN COc1cccc(SCC(=O)N[C@@]2(C#N)CCSC2)c1 ZINC000071903877 354897996 /nfs/dbraw/zinc/89/79/96/354897996.db2.gz NFIXRGYQIYZNDH-CQSZACIVSA-N 0 0 308.428 2.303 50 30 DEEARN CC(C)c1nc([C@H]2CCCN2CCn2cc(C#N)cn2)no1 ZINC000076040240 355120734 /nfs/dbraw/zinc/12/07/34/355120734.db2.gz JKOZUDPEMXOMSG-CYBMUJFWSA-N 0 0 300.366 2.098 50 30 DEEARN Cc1ncccc1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000075607177 355096953 /nfs/dbraw/zinc/09/69/53/355096953.db2.gz XNHQERXFHHYRTN-UHFFFAOYSA-N 0 0 318.340 2.282 50 30 DEEARN N#C[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)[C@@H]1CCOC1 ZINC000078796732 355278607 /nfs/dbraw/zinc/27/86/07/355278607.db2.gz ICOROMMBODIWPB-NGFQHRJXSA-N 0 0 304.777 2.488 50 30 DEEARN C[C@H](NS(=O)(=O)CCCC#N)c1cccc(-n2cccn2)c1 ZINC000074972969 191399144 /nfs/dbraw/zinc/39/91/44/191399144.db2.gz MVPBLEDYNUQSTR-ZDUSSCGKSA-N 0 0 318.402 2.156 50 30 DEEARN Cc1ccc(SCC(=O)ONC(=N)c2cccnc2)cc1 ZINC000005047634 181196577 /nfs/dbraw/zinc/19/65/77/181196577.db2.gz NPHZIXKCMYDLNB-UHFFFAOYSA-N 0 0 301.371 2.346 50 30 DEEARN CC1(C)CN=C(N2CCN(Cc3ccc(C#N)o3)CC2)S1 ZINC000092032133 355615273 /nfs/dbraw/zinc/61/52/73/355615273.db2.gz PVFNVCFUKZOILJ-UHFFFAOYSA-N 0 0 304.419 2.150 50 30 DEEARN CC(C)(C)OC(=O)N1CCC2(CC(OS(C)(=O)=O)C2)CC1 ZINC000116288418 355773684 /nfs/dbraw/zinc/77/36/84/355773684.db2.gz GHOYJLNGNQNDKC-UHFFFAOYSA-N 0 0 319.423 2.142 50 30 DEEARN N#Cc1cc(F)ccc1N1CCN(c2ccc(C(N)=O)cc2)CC1 ZINC000078291204 191843542 /nfs/dbraw/zinc/84/35/42/191843542.db2.gz XALIHUHASDQXRF-UHFFFAOYSA-N 0 0 324.359 2.123 50 30 DEEARN CN(CCCNC(=O)N1CCC(C#N)CC1)c1ccccc1 ZINC000144009321 355901216 /nfs/dbraw/zinc/90/12/16/355901216.db2.gz LHRGDIMXYKOILK-UHFFFAOYSA-N 0 0 300.406 2.458 50 30 DEEARN C[C@H](Oc1ccccc1C(N)=O)C(=O)Nc1cccc(C#N)c1 ZINC000005346776 181232614 /nfs/dbraw/zinc/23/26/14/181232614.db2.gz LAGQUMNFNSFLTE-NSHDSACASA-N 0 0 309.325 2.063 50 30 DEEARN C=CCN(C)C(=O)N[C@H]1CCC(=O)N(C)[C@@H]1c1cccs1 ZINC000195570713 356258077 /nfs/dbraw/zinc/25/80/77/356258077.db2.gz STBZYFNDQAUUJM-FZMZJTMJSA-N 0 0 307.419 2.237 50 30 DEEARN O=C(N=C1NCCS1)[C@H]1CCCCN1Cc1ccc(F)cc1 ZINC000081116341 192229169 /nfs/dbraw/zinc/22/91/69/192229169.db2.gz XPCAXVLIQRVHIR-CQSZACIVSA-N 0 0 321.421 2.399 50 30 DEEARN C[C@@H](Sc1nc[nH]n1)C(=O)N(CCC#N)c1ccccc1 ZINC000005737080 181278449 /nfs/dbraw/zinc/27/84/49/181278449.db2.gz VGNCXESVDAOTQR-LLVKDONJSA-N 0 0 301.375 2.232 50 30 DEEARN N#Cc1ncn(Cc2cc(Cl)c3c(c2)OCCO3)c1C#N ZINC000180417825 199156622 /nfs/dbraw/zinc/15/66/22/199156622.db2.gz INOPINJNBTWFHK-UHFFFAOYSA-N 0 0 300.705 2.099 50 30 DEEARN NC(=S)N/N=C1\c2ccccc2-c2nc3ccccc3nc21 ZINC000100340137 283396948 /nfs/dbraw/zinc/39/69/48/283396948.db2.gz STUORNNFYMTJOP-XSFVSMFZSA-N 0 0 305.366 2.196 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc2n1CCCCC2 ZINC000006097482 181312722 /nfs/dbraw/zinc/31/27/22/181312722.db2.gz TYDBOZDXQJAXAZ-OAHLLOKOSA-N 0 0 321.450 2.151 50 30 DEEARN COc1ccc(N2CCN(c3nccnc3C#N)[C@H](C)C2)cc1 ZINC000670455486 540936091 /nfs/dbraw/zinc/93/60/91/540936091.db2.gz UMVSOZUBUUZBDD-CYBMUJFWSA-N 0 0 309.373 2.072 50 30 DEEARN N#Cc1cc2c(nc1NCCOC[C@@H]1CCCO1)CCCC2 ZINC000095980556 193474268 /nfs/dbraw/zinc/47/42/68/193474268.db2.gz YTVXQZLFMFFWAB-HNNXBMFYSA-N 0 0 301.390 2.440 50 30 DEEARN Cc1nn(C)c(C)c1C(=O)/C=C\c1cnc(N2CCCC2)nc1 ZINC000096180050 193560907 /nfs/dbraw/zinc/56/09/07/193560907.db2.gz YZAFVANBIGOQHK-SREVYHEPSA-N 0 0 311.389 2.323 50 30 DEEARN N#CCCn1cc(/C=C\C(=O)N2CCOCC2)c2ccccc21 ZINC000096571188 193680399 /nfs/dbraw/zinc/68/03/99/193680399.db2.gz UXAFVBZCRULTAH-SREVYHEPSA-N 0 0 309.369 2.427 50 30 DEEARN C=CCc1ccccc1OC[C@H](O)CN1C[C@@H](C)O[C@H](C)C1 ZINC000019607503 182133477 /nfs/dbraw/zinc/13/34/77/182133477.db2.gz VHNWBUCAXBKHCL-BFYDXBDKSA-N 0 0 305.418 2.264 50 30 DEEARN CSc1nc(-c2ccccc2)c(C#N)c(N(C)CCO)n1 ZINC000019820794 182153941 /nfs/dbraw/zinc/15/39/41/182153941.db2.gz OYNWCLLSZZNGCL-UHFFFAOYSA-N 0 0 300.387 2.166 50 30 DEEARN COC(=O)CSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N ZINC000019867694 182158541 /nfs/dbraw/zinc/15/85/41/182158541.db2.gz QWOXXWKRNQDINE-UHFFFAOYSA-N 0 0 324.365 2.339 50 30 DEEARN O=C(Nc1nc[nH]n1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000023142862 182351537 /nfs/dbraw/zinc/35/15/37/182351537.db2.gz BUDFDVMHNFNQQP-QMMMGPOBSA-N 0 0 305.725 2.099 50 30 DEEARN N#Cc1cnc(SCC(=O)c2ccc3c(c2)CCC3)nc1N ZINC000023106091 182347355 /nfs/dbraw/zinc/34/73/55/182347355.db2.gz PGUVYAWUEDFOLC-UHFFFAOYSA-N 0 0 310.382 2.394 50 30 DEEARN COCC(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000024753978 182390247 /nfs/dbraw/zinc/39/02/47/182390247.db2.gz GUKPSBKZUNXSQN-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12 ZINC000024562494 182383377 /nfs/dbraw/zinc/38/33/77/182383377.db2.gz FVMSJEFBGUFCSK-ZBFHGGJFSA-N 0 0 315.373 2.428 50 30 DEEARN Cc1nn(-c2ccccc2)c(COC(=O)C2(O)CCC2)c1C#N ZINC000040556410 183102625 /nfs/dbraw/zinc/10/26/25/183102625.db2.gz KWRKBIVZXPRTMU-UHFFFAOYSA-N 0 0 311.341 2.011 50 30 DEEARN CS(=O)(=O)N(CC(=O)c1ccccc1)c1ccccc1C#N ZINC000043191103 183343898 /nfs/dbraw/zinc/34/38/98/183343898.db2.gz YBVKYJBLLRRPKZ-UHFFFAOYSA-N 0 0 314.366 2.207 50 30 DEEARN C=C(C)COc1ccc(C(=O)NCc2noc(COC)n2)cc1 ZINC000055183429 183969378 /nfs/dbraw/zinc/96/93/78/183969378.db2.gz WPLCLZVYRCXRKE-UHFFFAOYSA-N 0 0 317.345 2.101 50 30 DEEARN C#CCN(Cc1ccccc1Cl)C(=O)c1cccc[n+]1[O-] ZINC000058081161 184073437 /nfs/dbraw/zinc/07/34/37/184073437.db2.gz VLJABDLVXWELLY-UHFFFAOYSA-N 0 0 300.745 2.249 50 30 DEEARN C[C@H]1CN(C(=O)CCNc2c(F)cc(C#N)cc2F)C[C@H](C)O1 ZINC000058191998 184086014 /nfs/dbraw/zinc/08/60/14/184086014.db2.gz SFJSJHWCDOYGHS-QWRGUYRKSA-N 0 0 323.343 2.274 50 30 DEEARN N#CCCN(CCC#N)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1 ZINC000058289945 184101095 /nfs/dbraw/zinc/10/10/95/184101095.db2.gz FESKIDDULZQMAA-AWEZNQCLSA-N 0 0 303.749 2.299 50 30 DEEARN CC(C)[C@@H](CNc1ncc(C#N)cc1Cl)N1CCOCC1 ZINC000058296514 184102541 /nfs/dbraw/zinc/10/25/41/184102541.db2.gz LYNQOHZMYNXIEQ-CQSZACIVSA-N 0 0 308.813 2.375 50 30 DEEARN C=CCN(CC(F)(F)F)C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000058419659 184115749 /nfs/dbraw/zinc/11/57/49/184115749.db2.gz XSOWSHWSTGTCKR-UHFFFAOYSA-N 0 0 321.320 2.281 50 30 DEEARN CC(C)N(Cc1ccc(C#N)cc1)Cn1nc2ccccn2c1=O ZINC000063729650 184287632 /nfs/dbraw/zinc/28/76/32/184287632.db2.gz HNTHHEBNCCOHGN-UHFFFAOYSA-N 0 0 321.384 2.236 50 30 DEEARN C[C@@H](c1ccncn1)N(C)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000065462607 184348881 /nfs/dbraw/zinc/34/88/81/184348881.db2.gz NECAQEQEZXURTN-AWEZNQCLSA-N 0 0 323.396 2.432 50 30 DEEARN Cc1nc(CN2CC[C@@H](CNc3ncccc3C#N)C2)oc1C ZINC000065531094 184361281 /nfs/dbraw/zinc/36/12/81/184361281.db2.gz QTOQGMUFBFICKC-AWEZNQCLSA-N 0 0 311.389 2.492 50 30 DEEARN COCCN(CCC#N)S(=O)(=O)c1ccc(C)cc1Cl ZINC000065624600 184375603 /nfs/dbraw/zinc/37/56/03/184375603.db2.gz DXJAXIVSEXJHNC-UHFFFAOYSA-N 0 0 316.810 2.199 50 30 DEEARN C[C@@H](O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000068741030 184497616 /nfs/dbraw/zinc/49/76/16/184497616.db2.gz BPKYILOJTIALLR-LLVKDONJSA-N 0 0 302.355 2.412 50 30 DEEARN Cc1cc(C)n(C[C@H]2CN(c3cccc(F)c3C#N)CCO2)n1 ZINC000069387497 184511705 /nfs/dbraw/zinc/51/17/05/184511705.db2.gz VGBRIACLRPBOEN-CQSZACIVSA-N 0 0 314.364 2.416 50 30 DEEARN Cc1cc2c(cc1-c1c(C#N)c(N)nc3c1COCC3)OCCO2 ZINC000071762800 257270428 /nfs/dbraw/zinc/27/04/28/257270428.db2.gz OQDJRTBUQGRRQU-UHFFFAOYSA-N 0 0 323.352 2.355 50 30 DEEARN N#CCN(CC(N)=O)Cc1ccc(OCc2ccccc2)cc1 ZINC000103614941 224557299 /nfs/dbraw/zinc/55/72/99/224557299.db2.gz ZHVIDECKLMDDLT-UHFFFAOYSA-N 0 0 309.369 2.076 50 30 DEEARN N#Cc1ccnc(N2CCN(C(=O)Nc3ccccc3)CC2)c1 ZINC000012765149 134509207 /nfs/dbraw/zinc/50/92/07/134509207.db2.gz NJYLRFMYHAOYEN-UHFFFAOYSA-N 0 0 307.357 2.307 50 30 DEEARN N#Cc1ccnc(N2CCN(C(=O)C=C(C3CC3)C3CC3)CC2)c1 ZINC000056402602 134778996 /nfs/dbraw/zinc/77/89/96/134778996.db2.gz KOYKMGSKKBXVEZ-UHFFFAOYSA-N 0 0 322.412 2.348 50 30 DEEARN C[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)[N+](=O)[O-] ZINC000003159303 401721826 /nfs/dbraw/zinc/72/18/26/401721826.db2.gz AAUOTBHVDCJIBW-ZCFIWIBFSA-N 0 0 315.681 2.303 50 30 DEEARN CCOC(=O)[C@@H](C)Sc1c(C#N)c(C(F)(F)F)nn1C ZINC000003116841 401721879 /nfs/dbraw/zinc/72/18/79/401721879.db2.gz XSNIPBAFSKUTNL-ZCFIWIBFSA-N 0 0 307.297 2.354 50 30 DEEARN CCOC(=O)c1cc(/C(C)=N/OC(=O)c2ccccc2)on1 ZINC000000123705 401688288 /nfs/dbraw/zinc/68/82/88/401688288.db2.gz BRKJPVFVTAGZMF-MHWRWJLKSA-N 0 0 302.286 2.432 50 30 DEEARN O=C1CN(c2ccccc2F)C(=O)CN1/N=C/c1cccs1 ZINC000000160301 401688569 /nfs/dbraw/zinc/68/85/69/401688569.db2.gz KKDYBJBWTOAZGO-CAOOACKPSA-N 0 0 317.345 2.097 50 30 DEEARN C[C@@H](Oc1ccccc1Br)C(=O)NC[C@H](C)C#N ZINC000071900254 401694590 /nfs/dbraw/zinc/69/45/90/401694590.db2.gz PDVVMCUHSMWUCM-NXEZZACHSA-N 0 0 311.179 2.492 50 30 DEEARN N#Cc1c(F)cccc1N1CCC[C@@H]1C(=O)N1CCSCC1 ZINC000071904187 401695141 /nfs/dbraw/zinc/69/51/41/401695141.db2.gz JJGBCMDVDWRHBB-OAHLLOKOSA-N 0 0 319.405 2.242 50 30 DEEARN N#CC1(NC(=O)Cc2ccc(Br)cc2)CCOCC1 ZINC000071908928 401696015 /nfs/dbraw/zinc/69/60/15/401696015.db2.gz GEWCSNOWLWCVKQ-UHFFFAOYSA-N 0 0 323.190 2.181 50 30 DEEARN COCCNC(=O)CON=C(c1ccccc1)c1ccccc1 ZINC000007989869 401747235 /nfs/dbraw/zinc/74/72/35/401747235.db2.gz URIDEYKWYQMLJV-UHFFFAOYSA-N 0 0 312.369 2.218 50 30 DEEARN N#Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2c2ccccc2)cc1 ZINC000072287399 401706770 /nfs/dbraw/zinc/70/67/70/401706770.db2.gz ATSGVKPAFKUADT-AEFFLSMTSA-N 0 0 319.364 2.308 50 30 DEEARN O=C1Nc2ccccc2N[C@H]1c1oc(-c2ccccc2)cc1[O-] ZINC000001650397 401709029 /nfs/dbraw/zinc/70/90/29/401709029.db2.gz VWSXFUINYBNAIR-IRXDYDNUSA-N 0 0 306.321 2.428 50 30 DEEARN C=CCNc1nc(N)c(C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000002379970 401713292 /nfs/dbraw/zinc/71/32/92/401713292.db2.gz LDOOUPSIRAPDLT-UHFFFAOYSA-N 0 0 304.331 2.462 50 30 in-vitro DEEARN CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000013715437 401803624 /nfs/dbraw/zinc/80/36/24/401803624.db2.gz RDLSPYUMUFHJHH-UHFFFAOYSA-N 0 0 307.353 2.441 50 30 DEEARN CN1CCc2c(C#N)c(Cl)nc(NC[C@H]3CCCO3)c2C1 ZINC000013813757 401804549 /nfs/dbraw/zinc/80/45/49/401804549.db2.gz CEVBQUUZUQYJQD-SNVBAGLBSA-N 0 0 306.797 2.185 50 30 DEEARN CN1CCc2c(C#N)c(Cl)nc(NC[C@@H]3CCCO3)c2C1 ZINC000013813753 401804722 /nfs/dbraw/zinc/80/47/22/401804722.db2.gz CEVBQUUZUQYJQD-JTQLQIEISA-N 0 0 306.797 2.185 50 30 DEEARN Cc1cc2occ(CC(=O)N3CCN(CC#N)CC3)c2cc1C ZINC000075144482 401752221 /nfs/dbraw/zinc/75/22/21/401752221.db2.gz KFZVGNPSQHWSGO-UHFFFAOYSA-N 0 0 311.385 2.260 50 30 DEEARN Cc1nc2c3ccccc3n(Cc3ccc(C#N)cc3)c(=O)n2n1 ZINC000008511634 401753590 /nfs/dbraw/zinc/75/35/90/401753590.db2.gz PPSRWRHPINTKLD-UHFFFAOYSA-N 0 0 315.336 2.273 50 30 DEEARN CC#CC(=O)N[C@H]1CC(=O)N(Cc2cccc3ccccc32)C1 ZINC000011816216 401776916 /nfs/dbraw/zinc/77/69/16/401776916.db2.gz RTNULGMCQQGDBS-INIZCTEOSA-N 0 0 306.365 2.080 50 30 DEEARN N#Cc1cccnc1N1CCC[C@@]2(CCC(=O)N(C3CC3)C2)C1 ZINC000077554286 401819976 /nfs/dbraw/zinc/81/99/76/401819976.db2.gz UMFDTDAFJOLWOP-GOSISDBHSA-N 0 0 310.401 2.325 50 30 DEEARN CN(Cc1ccc(C#N)cc1)C(=O)Cn1ccc(C(F)(F)F)n1 ZINC000025115773 401831173 /nfs/dbraw/zinc/83/11/73/401831173.db2.gz GFSCHTKMVIVPQX-UHFFFAOYSA-N 0 0 322.290 2.432 50 30 DEEARN N#Cc1ccccc1CN(C1CC1)S(=O)(=O)c1cccnc1 ZINC000025593509 401835353 /nfs/dbraw/zinc/83/53/53/401835353.db2.gz XCIFOPVANSIWFJ-UHFFFAOYSA-N 0 0 313.382 2.307 50 30 DEEARN C[C@@H]1CN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CCO1 ZINC000028894079 401853471 /nfs/dbraw/zinc/85/34/71/401853471.db2.gz CSNFYKKLSFCQDD-LLVKDONJSA-N 0 0 319.430 2.158 50 30 DEEARN Cc1cc(CN2CCN(Cc3ccc(C#N)cc3F)CC2)on1 ZINC000029594640 401857622 /nfs/dbraw/zinc/85/76/22/401857622.db2.gz KUWXLTFGGZBQTJ-UHFFFAOYSA-N 0 0 314.364 2.312 50 30 DEEARN N#Cc1ccc(OCCN2CCN(c3nccs3)CC2)cc1 ZINC000030349962 401863036 /nfs/dbraw/zinc/86/30/36/401863036.db2.gz YNLYMJUNPUHHIV-UHFFFAOYSA-N 0 0 314.414 2.216 50 30 DEEARN N#Cc1ccc(C(=O)NCc2ccc(N3CCCC3)nc2)cc1 ZINC000031314150 401870101 /nfs/dbraw/zinc/87/01/01/401870101.db2.gz JHROFKGHQFWLEP-UHFFFAOYSA-N 0 0 306.369 2.483 50 30 DEEARN CCOC(=O)Cc1csc(NC(=O)c2cccc(C#N)c2)n1 ZINC000014801766 401813241 /nfs/dbraw/zinc/81/32/41/401813241.db2.gz AIJSIUAWKMWFHP-UHFFFAOYSA-N 0 0 315.354 2.373 50 30 DEEARN CCCCC[C@H](C)NC(=O)CSc1nc(N)cc(N)c1C#N ZINC000032776248 401882654 /nfs/dbraw/zinc/88/26/54/401882654.db2.gz ZULFIMXBKOLOQL-JTQLQIEISA-N 0 0 321.450 2.295 50 30 DEEARN C=CCNC(=O)CSc1nc2sc(C)cc2c(=O)n1CC ZINC000036615210 401905731 /nfs/dbraw/zinc/90/57/31/401905731.db2.gz CNBAVHWRJILSGE-UHFFFAOYSA-N 0 0 323.443 2.181 50 30 DEEARN COc1ccccc1NC1CCN(c2nccnc2C#N)CC1 ZINC000084488734 401905853 /nfs/dbraw/zinc/90/58/53/401905853.db2.gz ABHKQWZHCKHQOB-UHFFFAOYSA-N 0 0 309.373 2.438 50 30 DEEARN N#Cc1c(Cl)nsc1N1CCN(c2nccs2)CC1 ZINC000047405298 401981913 /nfs/dbraw/zinc/98/19/13/401981913.db2.gz SCQPJGKYYROKHZ-UHFFFAOYSA-N 0 0 311.823 2.451 50 30 DEEARN COC(=O)c1cccc(CNC(=O)NCC#Cc2ccccc2)c1 ZINC000089406911 401945232 /nfs/dbraw/zinc/94/52/32/401945232.db2.gz IKSDMPMCKLXMBD-UHFFFAOYSA-N 0 0 322.364 2.324 50 30 DEEARN C#CCN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc21 ZINC000052845797 402047583 /nfs/dbraw/zinc/04/75/83/402047583.db2.gz PGLLYIKCIBVCID-QUCCMNQESA-N 0 0 321.424 2.418 50 30 DEEARN N#Cc1c(Cl)nsc1N1CCC(NC(=O)C2CC2)CC1 ZINC000048558205 402001999 /nfs/dbraw/zinc/00/19/99/402001999.db2.gz XYGNDNSUVSAZPJ-UHFFFAOYSA-N 0 0 310.810 2.163 50 30 DEEARN N#Cc1ccc(OC[C@@H](O)CN2CCOc3ccccc32)cc1 ZINC000058061724 402099168 /nfs/dbraw/zinc/09/91/68/402099168.db2.gz LQFDEJRSZHXUAV-HNNXBMFYSA-N 0 0 310.353 2.197 50 30 DEEARN C/C=C\c1ccc(OCC(=O)N=C2NCCS2)c(OC)c1 ZINC000096602532 402099651 /nfs/dbraw/zinc/09/96/51/402099651.db2.gz VXAIOWNVVCEDQI-ARJAWSKDSA-N 0 0 306.387 2.326 50 30 DEEARN O=C(Nc1n[nH]c(-c2ccccn2)n1)[C@@H]1Cc2ccccc2O1 ZINC000058369703 402100574 /nfs/dbraw/zinc/10/05/74/402100574.db2.gz UYSRKFDYCARWLP-ZDUSSCGKSA-N 0 0 307.313 2.458 50 30 DEEARN C#CCCCCC(=O)Nc1cn(C)cc(Br)c1=O ZINC000097114788 402109519 /nfs/dbraw/zinc/10/95/19/402109519.db2.gz QMWFFJXARBZXFB-UHFFFAOYSA-N 0 0 311.179 2.280 50 30 DEEARN N#Cc1cc(S(=O)(=O)NCc2cccc(N)c2)ccc1Cl ZINC000097147702 402111868 /nfs/dbraw/zinc/11/18/68/402111868.db2.gz MXIMZGKIPFZGOZ-UHFFFAOYSA-N 0 0 321.789 2.272 50 30 DEEARN N#Cc1ccc(S(=O)(=O)NCc2ccc(N)cc2Cl)cc1 ZINC000097147744 402112323 /nfs/dbraw/zinc/11/23/23/402112323.db2.gz XQWOLNFRHPRMKW-UHFFFAOYSA-N 0 0 321.789 2.272 50 30 DEEARN COc1ccc(-c2c(C)nn3c2ncc(C#N)c3N)cc1OC ZINC000102743467 402171412 /nfs/dbraw/zinc/17/14/12/402171412.db2.gz OMIQVTSJBURWTQ-UHFFFAOYSA-N 0 0 309.329 2.006 50 30 DEEARN CC[C@](C)(C#N)NC(=O)CCN(Cc1ccccc1)C(C)=O ZINC000069529400 402229545 /nfs/dbraw/zinc/22/95/45/402229545.db2.gz HYCBWGUIDHIQJZ-QGZVFWFLSA-N 0 0 301.390 2.234 50 30 DEEARN CC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)cc1F ZINC000069843019 402247050 /nfs/dbraw/zinc/24/70/50/402247050.db2.gz LRANUEQGVZQECQ-INIZCTEOSA-N 0 0 306.337 2.462 50 30 DEEARN C=CCO[C@@H](C)C(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O ZINC000069951447 402252818 /nfs/dbraw/zinc/25/28/18/402252818.db2.gz JONFSODMYOFKGS-WCQYABFASA-N 0 0 322.792 2.153 50 30 DEEARN C=C(Br)Cn1cc(I)cn1 ZINC000070679547 402262968 /nfs/dbraw/zinc/26/29/68/402262968.db2.gz QOEABXWOPCQTHH-UHFFFAOYSA-N 0 0 312.936 2.396 50 30 DEEARN CC[C@]1(C(=O)[O-])CCC[N@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000215117938 402280771 /nfs/dbraw/zinc/28/07/71/402280771.db2.gz NJUYDXMNWFHZBT-SFHVURJKSA-N 0 0 301.386 2.107 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@@H](OCc3ccccn3)C2)cn1 ZINC000218229404 402295664 /nfs/dbraw/zinc/29/56/64/402295664.db2.gz NGEQQKUBHQXYTC-QGZVFWFLSA-N 0 0 322.368 2.170 50 30 DEEARN C=C(C)CS(=O)(=O)N1CCO[C@@H](c2ccc(F)c(C)c2)C1 ZINC000189781806 402558386 /nfs/dbraw/zinc/55/83/86/402558386.db2.gz JMJDHAGKXAAGQT-OAHLLOKOSA-N 0 0 313.394 2.413 50 30 DEEARN COc1cc(C=Nc2ccc(F)cc2)ccc1OCC(N)=O ZINC000252462413 402653446 /nfs/dbraw/zinc/65/34/46/402653446.db2.gz SBWZIWSKEPMWND-UHFFFAOYSA-N 0 0 302.305 2.449 50 30 DEEARN N#Cc1c(F)cccc1N1CCC([C@H](O)c2ncc[nH]2)CC1 ZINC000253419692 402665335 /nfs/dbraw/zinc/66/53/35/402665335.db2.gz BEMIDRCMJKOVAD-HNNXBMFYSA-N 0 0 300.337 2.370 50 30 DEEARN COC(=O)c1ccc(C=Nn2c(C)nc3ccccc3c2=O)cc1 ZINC000254519452 402671190 /nfs/dbraw/zinc/67/11/90/402671190.db2.gz IEFYPSRDIYWQBS-UHFFFAOYSA-N 0 0 321.336 2.374 50 30 DEEARN NC(=S)NN=Cc1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000254625913 402671285 /nfs/dbraw/zinc/67/12/85/402671285.db2.gz WYJCBSDNIANXRY-UHFFFAOYSA-N 0 0 322.397 2.101 50 30 DEEARN N#C[C@@H]1CSCCN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000271673034 402882314 /nfs/dbraw/zinc/88/23/14/402882314.db2.gz BETDULDIHLABQJ-SECBINFHSA-N 0 0 311.750 2.329 50 30 DEEARN Cc1ccc([C@@]2(C)CC(=O)N(C[C@@H](C#N)CCC#N)C2=O)cc1 ZINC000270448973 403192845 /nfs/dbraw/zinc/19/28/45/403192845.db2.gz UDUYAVYBEDUFOI-RDTXWAMCSA-N 0 0 309.369 2.455 50 30 DEEARN CCc1ccc(C(=O)N2CCN(c3ccnc(C#N)c3)CC2)cc1 ZINC000285987805 403425505 /nfs/dbraw/zinc/42/55/05/403425505.db2.gz CMYNPBMLPHCEGC-UHFFFAOYSA-N 0 0 320.396 2.478 50 30 DEEARN Cc1onc(CC(=O)N2CCCc3ccccc3CC2)c1C#N ZINC000333959722 403907473 /nfs/dbraw/zinc/90/74/73/403907473.db2.gz KIMCTRZKOUFIRZ-UHFFFAOYSA-N 0 0 309.369 2.415 50 30 DEEARN O=C(NCCc1nnc2n1CCCC2)c1ncoc1C1CC1 ZINC000328948781 404180837 /nfs/dbraw/zinc/18/08/37/404180837.db2.gz BXFPVIZVHZKESL-UHFFFAOYSA-N 0 0 301.350 2.027 50 30 DEEARN C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)N[C@H]1CCc2c[nH]nc2C1 ZINC000329335292 404305511 /nfs/dbraw/zinc/30/55/11/404305511.db2.gz OJZOLWJFTVSJHQ-KNHMANMVSA-N 0 0 312.373 2.293 50 30 DEEARN C/C=C/C=C/C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000047460531 424826362 /nfs/dbraw/zinc/82/63/62/424826362.db2.gz BILUFHSJOFJWAF-MQQKCMAXSA-N 0 0 312.373 2.205 50 30 DEEARN Cc1oc(-c2ccccc2)nc1CC(=O)[C@H](C#N)C(=O)NC1CC1 ZINC000102145085 424847266 /nfs/dbraw/zinc/84/72/66/424847266.db2.gz HEUKNEFXVWUCKY-AWEZNQCLSA-N 0 0 323.352 2.180 50 30 DEEARN N#C[C@H](C(=O)Nc1ncccn1)C(=O)c1ccc(Cl)cc1 ZINC000101878761 424847364 /nfs/dbraw/zinc/84/73/64/424847364.db2.gz QMCNUILTKOLHBA-NSHDSACASA-N 0 0 300.705 2.091 50 30 DEEARN CNC(=O)C(C#N)=C(O)C=Cc1cccc(OC2CCCC2)c1 ZINC000102766720 424848155 /nfs/dbraw/zinc/84/81/55/424848155.db2.gz VIFBYMKQWZXEKH-ZBTGYSDGSA-N 0 0 312.369 2.476 50 30 DEEARN COC(=O)[C@H]1C(=O)C(=CNc2ccccc2O)C(=O)CC1(C)C ZINC000103694492 424848691 /nfs/dbraw/zinc/84/86/91/424848691.db2.gz ZLRQPQJQQWQPOM-CFYYFVFUSA-N 0 0 317.341 2.045 50 30 DEEARN O=C(C(Br)=CNC[C@@H]1CCCO1)C(F)(F)F ZINC000105290772 424849380 /nfs/dbraw/zinc/84/93/80/424849380.db2.gz JLPPSGWYQWMIAU-YXXZKMSWSA-N 0 0 302.090 2.123 50 30 DEEARN COC(=O)c1sc2nc(N)c(C#N)c(-c3ccco3)c2c1N ZINC000020494775 274011764 /nfs/dbraw/zinc/01/17/64/274011764.db2.gz ZYDQWXHWECAVAW-UHFFFAOYSA-N 0 0 314.326 2.379 50 30 DEEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc([N+](=O)[O-])o1 ZINC000000480641 278184357 /nfs/dbraw/zinc/18/43/57/278184357.db2.gz SSVMNTKZZICAJZ-MRVPVSSYSA-N 0 0 304.302 2.435 50 30 DEEARN N#Cc1ccc2c(c1)N(C(=O)[C@H]1CCC[C@@H](F)C1)CC(=O)N2 ZINC000425610715 294952119 /nfs/dbraw/zinc/95/21/19/294952119.db2.gz RPSTXGVERINOBE-NWDGAFQWSA-N 0 0 301.321 2.372 50 30 DEEARN O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)NC(=S)N2 ZINC000002601631 304624152 /nfs/dbraw/zinc/62/41/52/304624152.db2.gz QPTIYIKYYRTTQG-ZDUSSCGKSA-N 0 0 303.343 2.121 50 30 DEEARN CC(C)(O)C#Cc1ccc(C(=O)NCC[C@@H]2CCCOC2)cc1 ZINC000534591439 334294494 /nfs/dbraw/zinc/29/44/94/334294494.db2.gz QPPQSAAHSGJWON-INIZCTEOSA-N 0 0 315.413 2.356 50 30 DEEARN C=CCC[C@H](NC(=O)N1C[C@@H](C)O[C@@H](CO)C1)c1ccccc1 ZINC000189991632 336258443 /nfs/dbraw/zinc/25/84/43/336258443.db2.gz MWKAZXJXJTXUAG-OIISXLGYSA-N 0 0 318.417 2.485 50 30 DEEARN CC[C@@H](CC#N)NC(=O)Nc1cccc(N2CCOCC2)c1 ZINC000097096708 337382100 /nfs/dbraw/zinc/38/21/00/337382100.db2.gz QBCHLEXCSCYSRZ-ZDUSSCGKSA-N 0 0 302.378 2.337 50 30 DEEARN C=CCNC(=O)[C@H](C)Nc1cnn(-c2ccccc2F)c1C ZINC000126759156 337382994 /nfs/dbraw/zinc/38/29/94/337382994.db2.gz ITEMEPBOXNHZLE-NSHDSACASA-N 0 0 302.353 2.422 50 30 DEEARN C[C@H](Nc1cc(N2CCC[C@H]2CO)ncn1)c1ccc(C#N)cc1 ZINC000257365193 534017272 /nfs/dbraw/zinc/01/72/72/534017272.db2.gz GQYQOBSFIAZYIL-BBRMVZONSA-N 0 0 323.400 2.482 50 30 DEEARN COc1ccc(C(=O)Nc2nnc(SCC#N)s2)cc1 ZINC000027740060 523764662 /nfs/dbraw/zinc/76/46/62/523764662.db2.gz GYGZGZZNRGZFBA-UHFFFAOYSA-N 0 0 306.372 2.415 50 30 DEEARN Cc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000000117444 525964367 /nfs/dbraw/zinc/96/43/67/525964367.db2.gz PHEMGYXVRBWIPE-GZTJUZNOSA-N 0 0 313.382 2.410 50 30 DEEARN C[C@@H]1CC(=O)c2c1c(Cl)ccc2OCC(=O)NCCC#N ZINC000031857027 526218792 /nfs/dbraw/zinc/21/87/92/526218792.db2.gz CPCFQMUQJKDRBO-SECBINFHSA-N 0 0 306.749 2.439 50 30 DEEARN N=C(NOC(=O)COc1ccc2ccccc2c1)c1cccnc1 ZINC000018161693 526808473 /nfs/dbraw/zinc/80/84/73/526808473.db2.gz DQAIUPYBBZPTOV-UHFFFAOYSA-N 0 0 321.336 2.477 50 30 DEEARN O=C(CNC(=O)OCc1ccccc1)NCC#Cc1ccccc1 ZINC000067142624 526844000 /nfs/dbraw/zinc/84/40/00/526844000.db2.gz MPJQORFZVHSPIJ-UHFFFAOYSA-N 0 0 322.364 2.081 50 30 DEEARN Cn1ncc(/N=C/c2cccc(O)c2)c1C(=O)NCc1ccco1 ZINC000002797862 527563740 /nfs/dbraw/zinc/56/37/40/527563740.db2.gz SHGCIZUWVMLEHB-GIJQJNRQSA-N 0 0 324.340 2.399 50 30 DEEARN C=CCN(C)c1nnc([C@H]2CCCO2)n1C[C@@H]1CCCCO1 ZINC000296138293 527578790 /nfs/dbraw/zinc/57/87/90/527578790.db2.gz XORZAUXXOXTAQT-UONOGXRCSA-N 0 0 306.410 2.321 50 30 DEEARN COc1nccc(N2CCC(O)(c3ccc(C)cn3)CC2)c1C#N ZINC000067472680 537145339 /nfs/dbraw/zinc/14/53/39/537145339.db2.gz WBEMHNZYEDHDPN-UHFFFAOYSA-N 0 0 324.384 2.153 50 30 DEEARN COC(=O)[C@H]1C([O-])=C(C=[NH+]Cc2ccccc2)C(=O)CC1(C)C ZINC000103694419 625390227 /nfs/dbraw/zinc/39/02/27/625390227.db2.gz HFQURCREARHTHA-BMOGTNHUSA-N 0 0 315.369 2.017 50 30 DEEARN CC#CC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1 ZINC000012306433 636136282 /nfs/dbraw/zinc/13/62/82/636136282.db2.gz FDDUMEBOTPKLNQ-UHFFFAOYSA-N 0 0 301.296 2.263 50 30 DEEARN C=CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH+]1CCC(F)CC1)C2 ZINC000067921239 648385866 /nfs/dbraw/zinc/38/58/66/648385866.db2.gz RACWNYXRFIRZDX-LBPRGKRZSA-N 0 0 307.369 2.059 50 30 DEEARN C#CCCCC(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 ZINC000585086540 777935827 /nfs/dbraw/zinc/93/58/27/777935827.db2.gz JGLRGTSPWUVOFF-UHFFFAOYSA-N 0 0 306.387 2.296 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@H](n3ccnn3)CC2)N=N1 ZINC000952879776 792793763 /nfs/dbraw/zinc/79/37/63/792793763.db2.gz HJLPNLDGDHSQIT-AWEZNQCLSA-N 0 0 314.393 2.187 50 30 DEEARN C#CC[C@H]1CCCN(c2nnnn2[C@H]2CCOC(C)(C)C2)C1 ZINC000952880596 792794642 /nfs/dbraw/zinc/79/46/42/792794642.db2.gz WIPMASMAHLEHBY-KBPBESRZSA-N 0 0 303.410 2.043 50 30 DEEARN CN1CCN(CCSc2nc3c(cc2C#N)CCCC3)CC1 ZINC000952994625 792857231 /nfs/dbraw/zinc/85/72/31/792857231.db2.gz RUKQMQIGUIRVMC-UHFFFAOYSA-N 0 0 316.474 2.172 50 30 DEEARN COc1ccccc1-c1nc(NC(=O)c2n[nH]c3c2CCC3)n[nH]1 ZINC000095473874 185372848 /nfs/dbraw/zinc/37/28/48/185372848.db2.gz KZHMVHIBUOWRFK-UHFFFAOYSA-N 0 0 324.344 2.328 50 30 DEEARN N#Cc1ccccc1/C=C\C(=O)N1CCN(c2nccs2)CC1 ZINC000096793761 185388409 /nfs/dbraw/zinc/38/84/09/185388409.db2.gz RTROEMVEFANFCV-WAYWQWQTSA-N 0 0 324.409 2.377 50 30 DEEARN Cc1c(C(=O)/C=C/c2csnn2)nnn1-c1ccc(F)cc1 ZINC000079083133 185155747 /nfs/dbraw/zinc/15/57/47/185155747.db2.gz ISNNPLSEKLPULG-QPJJXVBHSA-N 0 0 315.333 2.462 50 30 DEEARN CSC[C@H]1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)C1 ZINC000083207593 185219320 /nfs/dbraw/zinc/21/93/20/185219320.db2.gz PFFKPUXKEPRSEO-WCQYABFASA-N 0 0 321.471 2.410 50 30 DEEARN CCO[C@@H]1C[C@H](O)C12CCN(c1cccc(F)c1C#N)CC2 ZINC000095400819 185354360 /nfs/dbraw/zinc/35/43/60/185354360.db2.gz WYHMIXIVBQEFCJ-JKSUJKDBSA-N 0 0 304.365 2.454 50 30 DEEARN C[C@@H](C#N)CNC(=O)c1cccn1-c1ccc2c(c1)OCCO2 ZINC000095401882 185354600 /nfs/dbraw/zinc/35/46/00/185354600.db2.gz FSTCCTSEIFHXFZ-LBPRGKRZSA-N 0 0 311.341 2.138 50 30 DEEARN CCc1ccc2occ(C(=O)N[C@@H]3CCCN(O)C3=O)c2c1 ZINC000408518770 529732365 /nfs/dbraw/zinc/73/23/65/529732365.db2.gz YZKQTTSOWJPLMH-CYBMUJFWSA-N 0 0 302.330 2.105 50 30 DEEARN Cc1nn(C)c(C)c1[C@H]1COCCN1Cc1cccc(C#N)c1 ZINC000095459162 185370527 /nfs/dbraw/zinc/37/05/27/185370527.db2.gz MYWJQFOHFZOLBG-QGZVFWFLSA-N 0 0 310.401 2.482 50 30 DEEARN Cc1cc(Cl)cc(C(=O)OCCn2ncc(C#N)c2N)c1 ZINC000097016247 185397525 /nfs/dbraw/zinc/39/75/25/185397525.db2.gz PHBJZCBYUHGULI-UHFFFAOYSA-N 0 0 304.737 2.156 50 30 DEEARN C=CCOCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C ZINC000095468423 185372337 /nfs/dbraw/zinc/37/23/37/185372337.db2.gz ZTQAAVMUZAUTNH-UHFFFAOYSA-N 0 0 320.780 2.162 50 30 DEEARN O=C(C#Cc1ccccc1)N1CCC(OC[C@H]2CCCO2)CC1 ZINC000083005427 539387386 /nfs/dbraw/zinc/38/73/86/539387386.db2.gz FWCNNTRMCGBKOH-GOSISDBHSA-N 0 0 313.397 2.225 50 30 DEEARN C#CCNC(=O)c1ccc(=O)n(CCCc2ccccc2C)c1 ZINC000084235712 539393006 /nfs/dbraw/zinc/39/30/06/539393006.db2.gz VYWQKTVUWOVCMD-UHFFFAOYSA-N 0 0 308.381 2.153 50 30 DEEARN C#CCNC(=O)CN1CCC[C@@H](c2nc(C(C)C)cs2)C1 ZINC000084630773 539397312 /nfs/dbraw/zinc/39/73/12/539397312.db2.gz QSVDJJLLCKSPMB-CYBMUJFWSA-N 0 0 305.447 2.195 50 30 DEEARN N#Cc1ccc(CC(=O)N2CCCC[C@@H]2Cn2cccn2)cc1 ZINC000069973279 190844929 /nfs/dbraw/zinc/84/49/29/190844929.db2.gz KQQVBYSCAQBUET-QGZVFWFLSA-N 0 0 308.385 2.379 50 30 DEEARN CCNC(=S)NNc1oc(-c2ccc(C)cc2)nc1C#N ZINC000072238737 191081606 /nfs/dbraw/zinc/08/16/06/191081606.db2.gz QTNUTVJWNSWNJH-UHFFFAOYSA-N 0 0 301.375 2.333 50 30 DEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F ZINC000000062229 290926029 /nfs/dbraw/zinc/92/60/29/290926029.db2.gz XCJJPZWYQUMZQC-ZDUSSCGKSA-N 0 0 317.316 2.290 50 30 DEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1 ZINC000000062225 290925626 /nfs/dbraw/zinc/92/56/26/290925626.db2.gz HEHCCPXEJSZVSO-ZDUSSCGKSA-N 0 0 317.316 2.290 50 30 DEEARN CCCC(=O)NCCNc1ncnc2ccc([N+](=O)[O-])cc21 ZINC000328592233 539908628 /nfs/dbraw/zinc/90/86/28/539908628.db2.gz VEGIVJBZBUUHSN-UHFFFAOYSA-N 0 0 303.322 2.707 50 30 DEEARN CCc1cnc(NC(=O)N2CC[C@@H](c3nc(C)no3)C2)s1 ZINC000328932066 539912221 /nfs/dbraw/zinc/91/22/21/539912221.db2.gz BKPWLQQMTOLLDJ-SECBINFHSA-N 0 0 307.379 2.432 50 30 DEEARN Cn1ncc(/N=C/c2ccncc2)c1C(=O)NCc1ccco1 ZINC000002798027 180958784 /nfs/dbraw/zinc/95/87/84/180958784.db2.gz AUAGKTWZBMBLOL-GIJQJNRQSA-N 0 0 309.329 2.089 50 30 DEEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc(C=O)cc2)cc1 ZINC000003312589 181003450 /nfs/dbraw/zinc/00/34/50/181003450.db2.gz HDWDRZICPXURHD-UHFFFAOYSA-N 0 0 308.293 2.166 50 30 DEEARN COc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCCS2)cc1 ZINC000003342803 181009294 /nfs/dbraw/zinc/00/92/94/181009294.db2.gz FZYYTVLTELRVJS-QPJJXVBHSA-N 0 0 321.423 2.454 50 30 biogenic DEEARN N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000003443054 181020038 /nfs/dbraw/zinc/02/00/38/181020038.db2.gz VDRMNEWUKUJRKY-UHFFFAOYSA-N 0 0 302.311 2.088 50 30 DEEARN O=C1CC(c2ccccc2)CC(=O)C1=CNCCc1c[nH]cn1 ZINC000003766887 181045345 /nfs/dbraw/zinc/04/53/45/181045345.db2.gz FTJJRQKGNQSENC-UHFFFAOYSA-N 0 0 309.369 2.142 50 30 DEEARN C#CCOC(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000003900180 181054841 /nfs/dbraw/zinc/05/48/41/181054841.db2.gz QTOXJJMRQGIBPL-UHFFFAOYSA-N 0 0 321.332 2.392 50 30 DEEARN O=S1(=O)N=C(N/N=C/c2ccccc2Cl)c2ccccc21 ZINC000004720748 181141875 /nfs/dbraw/zinc/14/18/75/181141875.db2.gz CSXKQQSWTSLNPX-CXUHLZMHSA-N 0 0 319.773 2.413 50 30 DEEARN C[C@H](C(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1)n1cncn1 ZINC000075298275 355079335 /nfs/dbraw/zinc/07/93/35/355079335.db2.gz KAKPGLIPBSPMPQ-VNQPRFMTSA-N 0 0 309.373 2.137 50 30 DEEARN C#CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1Cl ZINC000004894262 181169129 /nfs/dbraw/zinc/16/91/29/181169129.db2.gz PLKDONKVTPSUQC-XFXZXTDPSA-N 0 0 320.801 2.382 50 30 DEEARN CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCOC)cc1 ZINC000004870933 181167375 /nfs/dbraw/zinc/16/73/75/181167375.db2.gz ZQHCZYBPDROLAQ-HNNXBMFYSA-N 0 0 319.357 2.016 50 30 DEEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OC ZINC000004912471 181172476 /nfs/dbraw/zinc/17/24/76/181172476.db2.gz LKKHPOWCYCEFEF-NSHDSACASA-N 0 0 301.342 2.314 50 30 DEEARN CCCc1nnc([C@@H]2CN(Cc3cccc(C#N)c3)CCO2)[nH]1 ZINC000076049153 355121609 /nfs/dbraw/zinc/12/16/09/355121609.db2.gz HFTPLSIJJIBAJS-HNNXBMFYSA-N 0 0 311.389 2.202 50 30 DEEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cccc(OC)c1 ZINC000004949548 181178244 /nfs/dbraw/zinc/17/82/44/181178244.db2.gz SBPPRUKXWMEJRP-CQSZACIVSA-N 0 0 318.398 2.217 50 30 DEEARN N#C[C@@H](C(=O)c1cccc(-n2cccn2)n1)c1ccc(F)cn1 ZINC000078984833 355289273 /nfs/dbraw/zinc/28/92/73/355289273.db2.gz GNBPFWWTTGLQNR-GFCCVEGCSA-N 0 0 307.288 2.291 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)CCCc1ccc(OC)cc1Cl ZINC000078748055 355276250 /nfs/dbraw/zinc/27/62/50/355276250.db2.gz DZWDCPQVOBUATB-GFCCVEGCSA-N 0 0 308.765 2.126 50 30 DEEARN C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1 ZINC000005025613 181192725 /nfs/dbraw/zinc/19/27/25/181192725.db2.gz PYLUOPUVSPZRAE-UHFFFAOYSA-N 0 0 316.321 2.317 50 30 DEEARN N#Cc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)nc1 ZINC000060447041 283162147 /nfs/dbraw/zinc/16/21/47/283162147.db2.gz RYENMHKUDXDMQU-UHFFFAOYSA-N 0 0 316.368 2.223 50 30 DEEARN CN1c2ccsc2C(=O)C(=CNc2cccnc2)S1(=O)=O ZINC000005994176 283267276 /nfs/dbraw/zinc/26/72/76/283267276.db2.gz ZPVAMLNOWSHIKN-FLIBITNWSA-N 0 0 321.383 2.059 50 30 DEEARN CCn1cc([C@H]2CN(Cc3ccc(F)c(C#N)c3)CCO2)cn1 ZINC000190803648 200587254 /nfs/dbraw/zinc/58/72/54/200587254.db2.gz LHXOPEVUWUBDKT-QGZVFWFLSA-N 0 0 314.364 2.487 50 30 DEEARN Cc1nn(CC(=O)N(C)C2(C#N)CCCCC2)c(C)c1[N+](=O)[O-] ZINC000006112091 181313407 /nfs/dbraw/zinc/31/34/07/181313407.db2.gz YEOJHYJJDSBZRA-UHFFFAOYSA-N 0 0 319.365 2.093 50 30 DEEARN C=CCN(CC=C)C(=O)COc1ccc(Cl)cc1C(N)=O ZINC000006127860 181315588 /nfs/dbraw/zinc/31/55/88/181315588.db2.gz QUTJETOVOHTOQX-UHFFFAOYSA-N 0 0 308.765 2.018 50 30 DEEARN COCCNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 ZINC000006756265 181384111 /nfs/dbraw/zinc/38/41/11/181384111.db2.gz CLYQLLKQGIEDGY-UHFFFAOYSA-N 0 0 309.391 2.239 50 30 DEEARN C=CCN(CC#Cc1ccccc1)C(=O)[C@@H](N)c1c(C)n[nH]c1C ZINC000091656508 193086202 /nfs/dbraw/zinc/08/62/02/193086202.db2.gz ZTFMFPKYIBGCLG-SFHVURJKSA-N 0 0 322.412 2.093 50 30 DEEARN C=CC[C@]1(C(=O)[O-])CCC[N@H+](CCC(=O)NC2CCCC2)C1 ZINC000091707682 193095226 /nfs/dbraw/zinc/09/52/26/193095226.db2.gz SHFMVACOJOPHAV-KRWDZBQOSA-N 0 0 308.422 2.178 50 30 DEEARN COC(=O)[C@@H]1CCN(C(=O)c2cc(C#N)cn2C)c2ccccc21 ZINC000089227483 284047628 /nfs/dbraw/zinc/04/76/28/284047628.db2.gz AVDQARHOMXJOCP-CQSZACIVSA-N 0 0 323.352 2.204 50 30 DEEARN Cc1cc(C#N)cc(C)c1OC(=O)CCNC(=O)[C@@H]1C[C@H]1C ZINC000096425809 193635442 /nfs/dbraw/zinc/63/54/42/193635442.db2.gz AHVWKTKFGHJKIW-QMTHXVAHSA-N 0 0 300.358 2.243 50 30 DEEARN CS(=O)(=O)N1CCC[C@@H](CSc2ccc(C#N)cc2)C1 ZINC000096461143 193657039 /nfs/dbraw/zinc/65/70/39/193657039.db2.gz SHXXZNFZSBGASV-CYBMUJFWSA-N 0 0 310.444 2.322 50 30 DEEARN N#Cc1c(SCC(N)=O)nc2c(c1C(F)(F)F)CCCC2 ZINC000008993264 181595483 /nfs/dbraw/zinc/59/54/83/181595483.db2.gz QDJOKSRODWFJOY-UHFFFAOYSA-N 0 0 315.320 2.428 50 30 DEEARN Fc1cc(F)cc(NC(=S)NCCCN2CCOCC2)c1 ZINC000013521087 181857834 /nfs/dbraw/zinc/85/78/34/181857834.db2.gz LTKBUDCRYXMJJF-UHFFFAOYSA-N 0 0 315.389 2.385 50 30 DEEARN Cc1cc2oc(=O)cc(Cn3cnc(C#N)n3)c2cc1Cl ZINC000014143497 181929959 /nfs/dbraw/zinc/92/99/59/181929959.db2.gz OPWGHGQOTNCTNK-UHFFFAOYSA-N 0 0 300.705 2.266 50 30 DEEARN Cc1ccc(C#N)c(N2CCN(Cc3cccc(F)c3)C(=O)C2)n1 ZINC000161568162 197504793 /nfs/dbraw/zinc/50/47/93/197504793.db2.gz QDBUQKKKGZNSFK-UHFFFAOYSA-N 0 0 324.359 2.250 50 30 DEEARN Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N ZINC000018240378 182100233 /nfs/dbraw/zinc/10/02/33/182100233.db2.gz XXPOKTJAUQQNLU-UHFFFAOYSA-N 0 0 323.381 2.446 50 30 DEEARN C=CCOc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1 ZINC000019319653 182114875 /nfs/dbraw/zinc/11/48/75/182114875.db2.gz BMNJFOIRTFFPRC-UHFFFAOYSA-N 0 0 312.413 2.477 50 30 DEEARN Cc1cccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)c1 ZINC000020134472 182190456 /nfs/dbraw/zinc/19/04/56/182190456.db2.gz OSBXNVWNRUWQPP-UHFFFAOYSA-N 0 0 312.373 2.266 50 30 DEEARN C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC000160043466 197381651 /nfs/dbraw/zinc/38/16/51/197381651.db2.gz VMWJAQZDFMAJRI-XFNZEKPQSA-N 0 0 315.398 2.457 50 30 DEEARN C#CCOc1cccc(NC(=O)N[C@H](C)Cc2cc(C)n[nH]2)c1 ZINC000159945792 197375866 /nfs/dbraw/zinc/37/58/66/197375866.db2.gz ZDCABXLALBQAKH-GFCCVEGCSA-N 0 0 312.373 2.483 50 30 DEEARN CN(Cc1cccc(C#N)c1)C(=O)Cn1ccc(C(F)(F)F)n1 ZINC000025101448 182401379 /nfs/dbraw/zinc/40/13/79/182401379.db2.gz KMNMLQLOFDBZRO-UHFFFAOYSA-N 0 0 322.290 2.432 50 30 DEEARN N#Cc1ccc(OC[C@@H](O)CSc2nncn2C2CC2)cc1 ZINC000039539962 183020398 /nfs/dbraw/zinc/02/03/98/183020398.db2.gz ZMLSBZWYZJKNGS-CYBMUJFWSA-N 0 0 316.386 2.017 50 30 DEEARN Cc1noc(C)c1CN(C)C[C@H](O)COc1ccc(C#N)cc1 ZINC000042132994 183233822 /nfs/dbraw/zinc/23/38/22/183233822.db2.gz LYUADHIIOJWQIS-HNNXBMFYSA-N 0 0 315.373 2.035 50 30 DEEARN C=CCOc1c(Cl)cc(CN2CCNC(=O)C2)cc1OCC ZINC000055099171 183964485 /nfs/dbraw/zinc/96/44/85/183964485.db2.gz VKAYIHQYQVIINK-UHFFFAOYSA-N 0 0 324.808 2.235 50 30 DEEARN CN1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000056664404 184017197 /nfs/dbraw/zinc/01/71/97/184017197.db2.gz UWDZNHHBBMYPBH-UHFFFAOYSA-N 0 0 314.798 2.413 50 30 DEEARN N#Cc1cccc(CNC(=O)NC2CCN(CC(F)F)CC2)c1 ZINC000057993294 184065455 /nfs/dbraw/zinc/06/54/55/184065455.db2.gz NLSNZGLNKSVMFJ-UHFFFAOYSA-N 0 0 322.359 2.087 50 30 DEEARN N#Cc1cccnc1NCc1cccc(C(=O)N2CCOCC2)c1 ZINC000058172716 184084611 /nfs/dbraw/zinc/08/46/11/184084611.db2.gz LLQAUFGWDGCRFE-UHFFFAOYSA-N 0 0 322.368 2.038 50 30 DEEARN N#Cc1cccc(CN2C(=O)c3ccccc3CS2(=O)=O)c1 ZINC000058293314 184101740 /nfs/dbraw/zinc/10/17/40/184101740.db2.gz FMYPNVLWHHPSNE-UHFFFAOYSA-N 0 0 312.350 2.044 50 30 DEEARN N#Cc1c(CN2CCC(NC(=O)C3CC3)CC2)cn2ccccc12 ZINC000058415850 184115219 /nfs/dbraw/zinc/11/52/19/184115219.db2.gz AEPMBDJJLZBAFC-UHFFFAOYSA-N 0 0 322.412 2.302 50 30 DEEARN C=CCNC(=O)c1cc(F)ccc1I ZINC000065587941 184369202 /nfs/dbraw/zinc/36/92/02/184369202.db2.gz KCMANAHJZWYITN-UHFFFAOYSA-N 0 0 305.090 2.346 50 30 DEEARN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCC#N)CC1CC1 ZINC000065591308 184369968 /nfs/dbraw/zinc/36/99/68/184369968.db2.gz KLRSPADWHVRJOX-UHFFFAOYSA-N 0 0 323.374 2.218 50 30 DEEARN CC(C)n1cc(S(=O)(=O)N(CCC#N)[C@@H](C)C2CC2)cn1 ZINC000096427966 256556920 /nfs/dbraw/zinc/55/69/20/256556920.db2.gz PQNGPFUBVWAPHK-LBPRGKRZSA-N 0 0 310.423 2.167 50 30 DEEARN COC(=O)c1ccc(C(F)(F)F)nc1N(C)C[C@H](C)C#N ZINC000521394464 257241493 /nfs/dbraw/zinc/24/14/93/257241493.db2.gz LKUYFCOBZQCLKK-MRVPVSSYSA-N 0 0 301.268 2.483 50 30 DEEARN C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc(C#N)n1 ZINC000012903299 257263155 /nfs/dbraw/zinc/26/31/55/257263155.db2.gz BXAPUSDNJVPILJ-UHFFFAOYSA-N 0 0 321.793 2.079 50 30 DEEARN C=CCNC(=O)N[C@@H]1CC(=O)N(Cc2cccc3ccccc32)C1 ZINC000012297217 257263500 /nfs/dbraw/zinc/26/35/00/257263500.db2.gz UMJQKXZJGTUPHG-MRXNPFEDSA-N 0 0 323.396 2.426 50 30 DEEARN CC(=O)N1CCN(c2cc(C#N)c3cc(Cl)ccc3n2)CC1 ZINC000069669963 184835257 /nfs/dbraw/zinc/83/52/57/184835257.db2.gz KPTVEAQAKDQUMO-UHFFFAOYSA-N 0 0 314.776 2.428 50 30 DEEARN N#Cc1cc(Cl)ccc1N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000068658318 134842536 /nfs/dbraw/zinc/84/25/36/134842536.db2.gz PJVVSJCLLGMRDC-OAHLLOKOSA-N 0 0 319.792 2.039 50 30 DEEARN CCOC(=O)C(=C(C)O)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000003199703 401722470 /nfs/dbraw/zinc/72/24/70/401722470.db2.gz ARILGAKPNRJOIM-NSHDSACASA-N 0 0 320.728 2.327 50 30 DEEARN CCCCCCCCCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C ZINC000003209308 401722500 /nfs/dbraw/zinc/72/25/00/401722500.db2.gz VSAVGULOUOHBHM-UHFFFAOYSA-N 0 0 321.425 2.146 50 30 DEEARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=NNc1ccccn1 ZINC000004458473 401726144 /nfs/dbraw/zinc/72/61/44/401726144.db2.gz LELVMJILFANAJF-AQTBWJFISA-N 0 0 311.301 2.091 50 30 DEEARN N#Cc1ccccc1NC(=O)[C@@H](CC(=O)[O-])[NH2+]Cc1ccccc1 ZINC000004688975 401727001 /nfs/dbraw/zinc/72/70/01/401727001.db2.gz WHBNARTTXRIRMW-MRXNPFEDSA-N 0 0 323.352 2.130 50 30 DEEARN C[C@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1O)C1CC1 ZINC000005101893 401728935 /nfs/dbraw/zinc/72/89/35/401728935.db2.gz IMUAAKRSYKVVOU-OAHLLOKOSA-N 0 0 322.748 2.011 50 30 DEEARN O[C@H](C#C[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000005368627 401729421 /nfs/dbraw/zinc/72/94/21/401729421.db2.gz FYEGEPRXCPPUNN-ZXZARUISSA-N 0 0 320.814 2.452 50 30 DEEARN C=CCn1c(SCC(=O)NC)nc2ccc(Cl)cc2c1=O ZINC000005449851 401729451 /nfs/dbraw/zinc/72/94/51/401729451.db2.gz QONZRDNKPHDTME-UHFFFAOYSA-N 0 0 323.805 2.074 50 30 DEEARN COC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000008131964 401748891 /nfs/dbraw/zinc/74/88/91/401748891.db2.gz GNNCRHZGEZILHZ-UHFFFAOYSA-N 0 0 316.338 2.146 50 30 DEEARN CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 ZINC000007057206 401736213 /nfs/dbraw/zinc/73/62/13/401736213.db2.gz YQARIYPNZOKEGK-UHFFFAOYSA-N 0 0 315.354 2.317 50 30 DEEARN Cc1[nH]c2ccccc2c1C(=O)Cn1nc(C)c(C)c(C#N)c1=O ZINC000007442152 401740053 /nfs/dbraw/zinc/74/00/53/401740053.db2.gz QIPMYCDEIPRZPI-UHFFFAOYSA-N 0 0 320.352 2.404 50 30 DEEARN C=CCn1nnnc1NCc1cc(Br)ccc1OC ZINC000007601852 401741408 /nfs/dbraw/zinc/74/14/08/401741408.db2.gz UWJDFTXVDROAKX-UHFFFAOYSA-N 0 0 324.182 2.242 50 30 DEEARN CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O ZINC000000172668 401688915 /nfs/dbraw/zinc/68/89/15/401688915.db2.gz AMTSJWSKNYMYHU-PJQLUOCWSA-N 0 0 311.139 2.027 50 30 DEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 ZINC000000203804 401689967 /nfs/dbraw/zinc/68/99/67/401689967.db2.gz XXTWPKGGGJWCOJ-AWEZNQCLSA-N 0 0 313.353 2.459 50 30 DEEARN C=CCN1C(=O)c2ccccc2[C@@H]1C(=O)NCc1cccnc1 ZINC000000218272 401691346 /nfs/dbraw/zinc/69/13/46/401691346.db2.gz VIXDQMUBCWDKAI-MRXNPFEDSA-N 0 0 307.353 2.081 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1 ZINC000000381107 401696021 /nfs/dbraw/zinc/69/60/21/401696021.db2.gz JYLLIPVKTXKOIT-HIFRSBDPSA-N 0 0 301.342 2.150 50 30 DEEARN CC(C)(C(=O)N1CCC[C@@H](n2cncn2)C1)c1cccc(C#N)c1 ZINC000072299448 401707817 /nfs/dbraw/zinc/70/78/17/401707817.db2.gz KQJYTFVDRXCBTD-MRXNPFEDSA-N 0 0 323.400 2.291 50 30 DEEARN CCOC(=O)CC(=O)CSc1nc(C)c2c(c1C#N)CCC2 ZINC000001874416 401711190 /nfs/dbraw/zinc/71/11/90/401711190.db2.gz XRVVVMAZHLTUFZ-UHFFFAOYSA-N 0 0 318.398 2.365 50 30 DEEARN CCNC(=S)N/N=C/c1coc2ccc(Cl)cc2c1=O ZINC000002521726 401714734 /nfs/dbraw/zinc/71/47/34/401714734.db2.gz IUIWDYCFXOVONF-OMCISZLKSA-N 0 0 309.778 2.264 50 30 DEEARN Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(O)cc1 ZINC000002581675 401715546 /nfs/dbraw/zinc/71/55/46/401715546.db2.gz MWABCDPANXBHGG-WOJGMQOQSA-N 0 0 306.325 2.202 50 30 DEEARN C#CCOc1ccccc1/C=N/NC(=S)NCc1ccco1 ZINC000002669136 401716678 /nfs/dbraw/zinc/71/66/78/401716678.db2.gz UAHZJRJALYDMBA-WOJGMQOQSA-N 0 0 313.382 2.290 50 30 DEEARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(C#N)cc1 ZINC000002883805 401719627 /nfs/dbraw/zinc/71/96/27/401719627.db2.gz GOMRSILKVDSXIG-UHFFFAOYSA-N 0 0 313.317 2.390 50 30 DEEARN COc1ccc(OC)c(NC(=N)Nc2nc(C)cc(C)n2)c1 ZINC000013124996 401797276 /nfs/dbraw/zinc/79/72/76/401797276.db2.gz FMQLZMBQLMHZLP-UHFFFAOYSA-N 0 0 301.350 2.169 50 30 DEEARN C#CC(CC)(CC)NS(=O)(=O)c1cc(OC)ccc1OC ZINC000013948748 401805306 /nfs/dbraw/zinc/80/53/06/401805306.db2.gz BRUPBBCJLDRXFG-UHFFFAOYSA-N 0 0 311.403 2.174 50 30 DEEARN N#Cc1ncn(CCC(=O)Nc2cc(Cl)ccc2Cl)n1 ZINC000014144562 401807362 /nfs/dbraw/zinc/80/73/62/401807362.db2.gz WOSXQEYJILNPSW-UHFFFAOYSA-N 0 0 310.144 2.485 50 30 DEEARN NS(=O)(=O)c1ccc(NC(=S)NCc2ccccc2)cc1 ZINC000008682391 401754649 /nfs/dbraw/zinc/75/46/49/401754649.db2.gz FAHKQXPEOZJDCC-UHFFFAOYSA-N 0 0 321.427 2.232 50 30 DEEARN C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(CC#N)cc1)CS2 ZINC000014245621 401809924 /nfs/dbraw/zinc/80/99/24/401809924.db2.gz TXPPJVBKMSPXIT-BBRMVZONSA-N 0 0 315.398 2.145 50 30 DEEARN COC(=O)c1cnc(NC(=O)/C=C/c2ccc(C#N)cc2)s1 ZINC000009951906 401767201 /nfs/dbraw/zinc/76/72/01/401767201.db2.gz PTMYICQWIFGQGL-VOTSOKGWSA-N 0 0 313.338 2.453 50 30 DEEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC1=NCCS1 ZINC000014245988 401810417 /nfs/dbraw/zinc/81/04/17/401810417.db2.gz XQBANBBCWURXPW-UHFFFAOYSA-N 0 0 300.343 2.083 50 30 DEEARN Cc1ccc(N2N=C(C(=O)OCC#N)CCC2=O)cc1Cl ZINC000011952577 401778216 /nfs/dbraw/zinc/77/82/16/401778216.db2.gz ZOROHOSXQAKPIC-UHFFFAOYSA-N 0 0 305.721 2.198 50 30 DEEARN C=CCN1C(=O)N/C(=C/c2ccc(O)c(Br)c2)C1=O ZINC000012468743 401786466 /nfs/dbraw/zinc/78/64/66/401786466.db2.gz GJPAIAGESJRJHN-JXMROGBWSA-N 0 0 323.146 2.233 50 30 DEEARN N#CCCNC(=O)CSc1n[nH]c(C=Cc2cccs2)n1 ZINC000012770329 401791761 /nfs/dbraw/zinc/79/17/61/401791761.db2.gz KPWRDKRFJYTDFA-SNAWJCMRSA-N 0 0 319.415 2.159 50 30 DEEARN O=C1/C(=N/n2cnnc2)c2ccccc2N1Cc1ccccc1 ZINC000013116361 401796568 /nfs/dbraw/zinc/79/65/68/401796568.db2.gz RMIXXYYQMKRIIO-CAPFRKAQSA-N 0 0 303.325 2.077 50 30 DEEARN N#Cc1cc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)ccc1F ZINC000078479159 401852795 /nfs/dbraw/zinc/85/27/95/401852795.db2.gz IYGNBSAADJHHEK-LBPRGKRZSA-N 0 0 315.348 2.284 50 30 DEEARN N#Cc1c(F)cccc1N1CCN(CCc2ccccn2)CC1 ZINC000029856134 401859048 /nfs/dbraw/zinc/85/90/48/401859048.db2.gz HHLJYCYRJBGZBV-UHFFFAOYSA-N 0 0 310.376 2.457 50 30 DEEARN Cc1oc(C)c(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1C ZINC000030939738 401867116 /nfs/dbraw/zinc/86/71/16/401867116.db2.gz OCXMNFURTMTZMQ-UHFFFAOYSA-N 0 0 324.384 2.434 50 30 DEEARN C[C@@](C#N)(NC(=O)CN1CCC[C@@H](C(F)(F)F)C1)C1CC1 ZINC000032832171 401884074 /nfs/dbraw/zinc/88/40/74/401884074.db2.gz DDZZRLUULKLOCZ-YPMHNXCESA-N 0 0 303.328 2.069 50 30 DEEARN Cc1sc(NC(=O)CCNC(=O)[C@H]2C[C@@H]2C)c(C#N)c1C ZINC000033150903 401889049 /nfs/dbraw/zinc/88/90/49/401889049.db2.gz JOWCDHQNIJYACA-KWQFWETISA-N 0 0 305.403 2.337 50 30 DEEARN CCO[C@@H]1C[C@@H](O)C12CCN(c1ccc(F)cc1C#N)CC2 ZINC000084800910 401910447 /nfs/dbraw/zinc/91/04/47/401910447.db2.gz NXVCCPDIXWERAP-HZPDHXFCSA-N 0 0 304.365 2.454 50 30 DEEARN Cc1c([C@H]2NC3(CCCC3)C(=O)N2CC2CC2)cc(C#N)n1C ZINC000089536558 401951115 /nfs/dbraw/zinc/95/11/15/401951115.db2.gz SNMCUBQNIKWEPQ-INIZCTEOSA-N 0 0 312.417 2.358 50 30 DEEARN Cc1ncc2c(n1)CCN(Cc1cn3ccccc3c1C#N)C2 ZINC000044937785 401951117 /nfs/dbraw/zinc/95/11/17/401951117.db2.gz KEFZHNMQFYEZBO-UHFFFAOYSA-N 0 0 303.369 2.468 50 30 DEEARN N#Cc1ccc(C(=O)Nc2c[nH]cc(Br)c2=O)cc1 ZINC000089990655 401977854 /nfs/dbraw/zinc/97/78/54/401977854.db2.gz XKXBVBAZWPOXNU-UHFFFAOYSA-N 0 0 318.130 2.261 50 30 DEEARN CCCN(CC#N)S(=O)(=O)c1ccc(OC)c(F)c1C ZINC000096008379 402046262 /nfs/dbraw/zinc/04/62/62/402046262.db2.gz OTKVETPVHRFIND-UHFFFAOYSA-N 0 0 300.355 2.067 50 30 DEEARN CN(C(=O)COc1ccccc1C#N)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C ZINC000096418837 402082062 /nfs/dbraw/zinc/08/20/62/402082062.db2.gz DJDLSLYBCVHUTR-XKQJLSEDSA-N 0 0 314.385 2.209 50 30 DEEARN CCN(CCC#N)S(=O)(=O)c1ccc(C(=O)C(C)C)cc1 ZINC000096427912 402084669 /nfs/dbraw/zinc/08/46/69/402084669.db2.gz AFIQWALYOCDECN-UHFFFAOYSA-N 0 0 308.403 2.450 50 30 DEEARN CCN(CC(=O)Nc1c(C)cccc1C)c1nccnc1C#N ZINC000096429736 402085079 /nfs/dbraw/zinc/08/50/79/402085079.db2.gz LMKKUQVXQBIUCU-UHFFFAOYSA-N 0 0 309.373 2.430 50 30 DEEARN Cc1ccccc1[C@H]1C[C@@H]1C(=O)NCC1CCN(CC#N)CC1 ZINC000096449618 402089592 /nfs/dbraw/zinc/08/95/92/402089592.db2.gz QXWFDBXOODDBPD-MSOLQXFVSA-N 0 0 311.429 2.450 50 30 DEEARN N#Cc1ccc(SCCCS(N)(=O)=O)cc1C(F)(F)F ZINC000096500995 402097466 /nfs/dbraw/zinc/09/74/66/402097466.db2.gz YUIHAORWPBYORB-UHFFFAOYSA-N 0 0 324.349 2.348 50 30 DEEARN CN(c1nccs1)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000097079939 402104617 /nfs/dbraw/zinc/10/46/17/402104617.db2.gz DKGLLSYZRGWGLY-UHFFFAOYSA-N 0 0 313.791 2.493 50 30 DEEARN N#Cc1cc(C(=O)N2CCO[C@H](CCc3ccccc3)C2)c[nH]1 ZINC000097111825 402108685 /nfs/dbraw/zinc/10/86/85/402108685.db2.gz AWOGESCCDBOZIM-QGZVFWFLSA-N 0 0 309.369 2.360 50 30 DEEARN C=CC1CCN(C(=O)c2ccnc(O[C@@H]3CCOC3)c2)CC1 ZINC000097110464 402108905 /nfs/dbraw/zinc/10/89/05/402108905.db2.gz ZUVHFWBEPINZDF-OAHLLOKOSA-N 0 0 302.374 2.288 50 30 DEEARN N#Cc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1[N+](=O)[O-] ZINC000097145353 402111462 /nfs/dbraw/zinc/11/14/62/402111462.db2.gz KOOMHZJBLDBOKX-UHFFFAOYSA-N 0 0 315.251 2.360 50 30 DEEARN CN(Cc1ccc(C#N)cc1)Cc1nc2ccccc2[nH]c1=O ZINC000097201425 402116803 /nfs/dbraw/zinc/11/68/03/402116803.db2.gz WNOKIOQFJJNGPD-UHFFFAOYSA-N 0 0 304.353 2.427 50 30 DEEARN CN(C(=O)c1cccn(Cc2ccccc2)c1=O)C1(C#N)CCC1 ZINC000066321311 402131307 /nfs/dbraw/zinc/13/13/07/402131307.db2.gz XUMKLXDZQFJPSF-UHFFFAOYSA-N 0 0 321.380 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C=C(C)C[C@H](C)C(=O)Nc1ccc(F)c(S(N)(=O)=O)c1 ZINC000585128776 790323076 /nfs/dbraw/zinc/32/30/76/790323076.db2.gz NFNWHONUFCOGLU-VIFPVBQESA-N 0 0 300.355 2.014 50 30 DEEARN CCC(CC)(CNC(=O)C1(C#N)CCCCC1)S(C)(=O)=O ZINC000096432871 282084811 /nfs/dbraw/zinc/08/48/11/282084811.db2.gz JAPZNDXOYHRYOJ-UHFFFAOYSA-N 0 0 314.451 2.180 50 30 DEEARN Cc1c(Br)cccc1C(=O)N1CCOC[C@H]1C#N ZINC000078997492 185143148 /nfs/dbraw/zinc/14/31/48/185143148.db2.gz RKULEVYLJOPFGM-SNVBAGLBSA-N 0 0 309.163 2.122 50 30 DEEARN Cc1ccc(O[C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)nn1 ZINC000225462206 201712633 /nfs/dbraw/zinc/71/26/33/201712633.db2.gz SYYHCLNJNFJVSP-INIZCTEOSA-N 0 0 322.368 2.340 50 30 DEEARN C[C@@H]1CCCCN1C(=O)CCNc1nccc(C#N)c1[N+](=O)[O-] ZINC000095414894 185358437 /nfs/dbraw/zinc/35/84/37/185358437.db2.gz QOIRQONEIZEYOZ-LLVKDONJSA-N 0 0 317.349 2.064 50 30 DEEARN CC(C)(C)N(CCS(C)(=O)=O)Cc1ccc(F)cc1C#N ZINC000095428208 185362368 /nfs/dbraw/zinc/36/23/68/185362368.db2.gz JUULGIILOXDIQH-UHFFFAOYSA-N 0 0 312.410 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/nfs/dbraw/zinc/12/56/72/355125672.db2.gz SMSQWZBJALXZCX-CABCVRRESA-N 0 0 314.389 2.319 50 30 DEEARN N#Cc1cccc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1 ZINC000074756910 191356621 /nfs/dbraw/zinc/35/66/21/191356621.db2.gz LEXLRWZYLBGJMY-UHFFFAOYSA-N 0 0 305.337 2.047 50 30 DEEARN Cc1ccc(F)c(NC(=O)CSc2ncc(C#N)c(N)n2)c1 ZINC000004973670 181182251 /nfs/dbraw/zinc/18/22/51/181182251.db2.gz ZBZBFVVJOPKAKG-UHFFFAOYSA-N 0 0 317.349 2.109 50 30 DEEARN COc1cccc(C#CCOC(=O)c2ccc3nnc(C)n3c2)c1 ZINC000079014773 355291064 /nfs/dbraw/zinc/29/10/64/355291064.db2.gz PEYYYTBCXISDPU-UHFFFAOYSA-N 0 0 321.336 2.255 50 30 DEEARN CCO[C@H]1CCCN([C@H](C(=O)OC)c2cccc(C#N)c2)C1 ZINC000083030786 355462491 /nfs/dbraw/zinc/46/24/91/355462491.db2.gz VNZOOXNRVODOMR-HOTGVXAUSA-N 0 0 302.374 2.273 50 30 DEEARN C/C=C/C=C\C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000096400674 355699151 /nfs/dbraw/zinc/69/91/51/355699151.db2.gz BILUFHSJOFJWAF-IAROGAJJSA-N 0 0 312.373 2.205 50 30 DEEARN Cc1cc(C#N)ccc1C(=O)N(CCS(C)(=O)=O)C(C)(C)C ZINC000097100967 355702157 /nfs/dbraw/zinc/70/21/57/355702157.db2.gz XBWANJXFSVPODJ-UHFFFAOYSA-N 0 0 322.430 2.152 50 30 DEEARN Cc1csc(N2CCN(C[C@@H](C#N)CCC#N)C[C@H]2C)n1 ZINC000106908474 355727067 /nfs/dbraw/zinc/72/70/67/355727067.db2.gz VMZMMTKVSHKSAW-ZIAGYGMSSA-N 0 0 303.435 2.406 50 30 DEEARN Cc1cc(C)c2ncc(C#N)c(NCCN3C(=O)CCC3=O)c2c1 ZINC000078259485 191838996 /nfs/dbraw/zinc/83/89/96/191838996.db2.gz FKOXRYDHUHBDJP-UHFFFAOYSA-N 0 0 322.368 2.284 50 30 DEEARN COc1ccccc1[C@H](C#N)NC(=O)c1cc(N(C)C)ccn1 ZINC000130685993 355844795 /nfs/dbraw/zinc/84/47/95/355844795.db2.gz QTZIZLMNNLDJGI-HNNXBMFYSA-N 0 0 310.357 2.151 50 30 DEEARN C=CCN(CC=C)C(=O)Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1 ZINC000170596270 355987012 /nfs/dbraw/zinc/98/70/12/355987012.db2.gz XSKCOFZMTVORNI-UHFFFAOYSA-N 0 0 318.255 2.011 50 30 DEEARN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(N)cc1 ZINC000005337627 181231082 /nfs/dbraw/zinc/23/10/82/181231082.db2.gz DQXJMSGPKLFSEJ-SFQUDFHCSA-N 0 0 303.387 2.280 50 30 DEEARN CCSc1ncc(OCC#CI)cn1 ZINC000005593170 181261805 /nfs/dbraw/zinc/26/18/05/181261805.db2.gz AVUQIHIPMFMBAR-UHFFFAOYSA-N 0 0 320.155 2.363 50 30 DEEARN N#Cc1ccc(N2CCC[C@H](C3OCCO3)C2)c([N+](=O)[O-])c1 ZINC000069420320 283158719 /nfs/dbraw/zinc/15/87/19/283158719.db2.gz ZOWJDVLEDRQZHJ-LBPRGKRZSA-N 0 0 303.318 2.056 50 30 DEEARN Cc1cc(NC(=O)C2CCN(c3ccc(C#N)nc3)CC2)no1 ZINC000241439998 202463043 /nfs/dbraw/zinc/46/30/43/202463043.db2.gz NOFURDLCWYCHIU-UHFFFAOYSA-N 0 0 311.345 2.105 50 30 DEEARN CNC(=NC#N)SCC(=O)c1cccc(Br)c1 ZINC000006361250 181334277 /nfs/dbraw/zinc/33/42/77/181334277.db2.gz UOPHANVREODYBK-UHFFFAOYSA-N 0 0 312.192 2.421 50 30 DEEARN Cc1cccn2cc(CNc3nccc(C#N)c3[N+](=O)[O-])nc12 ZINC000091628141 193081941 /nfs/dbraw/zinc/08/19/41/193081941.db2.gz UEUPGTVFTHMAPR-UHFFFAOYSA-N 0 0 308.301 2.430 50 30 DEEARN CN(C)c1cccc(OC[C@H](O)COc2ccc(C#N)cc2)c1 ZINC000095974911 193470291 /nfs/dbraw/zinc/47/02/91/193470291.db2.gz BANSPVJFGVMOIA-MRXNPFEDSA-N 0 0 312.369 2.443 50 30 DEEARN COC(=O)c1ccccc1NCC(=O)Nc1ccccc1C#N ZINC000009221468 181608419 /nfs/dbraw/zinc/60/84/19/181608419.db2.gz YOVROQNBLJEJQP-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN CCc1cc(NCCNC(C)=O)n2c3ccccc3nc2c1C#N ZINC000009319209 181614231 /nfs/dbraw/zinc/61/42/31/181614231.db2.gz WEFUKIGJUHYXEX-UHFFFAOYSA-N 0 0 321.384 2.470 50 30 DEEARN N#CC1(NC(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)CCC1 ZINC000096499803 193672107 /nfs/dbraw/zinc/67/21/07/193672107.db2.gz CJXSHOHHUANKTG-UHFFFAOYSA-N 0 0 311.244 2.372 50 30 DEEARN N#Cc1ccccc1OCC(=O)NCCc1ccc2c(c1)OCO2 ZINC000010293535 181663982 /nfs/dbraw/zinc/66/39/82/181663982.db2.gz XXARPPIJTFAPOD-UHFFFAOYSA-N 0 0 324.336 2.025 50 30 DEEARN N#Cc1nc(-c2ccccc2)oc1NCCCN1CCOCC1 ZINC000019862949 182158077 /nfs/dbraw/zinc/15/80/77/182158077.db2.gz YQYMWBYTADXYHI-UHFFFAOYSA-N 0 0 312.373 2.347 50 30 DEEARN C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2sccc21 ZINC000037526283 182904522 /nfs/dbraw/zinc/90/45/22/182904522.db2.gz UQSQREXWMJNMPA-UHFFFAOYSA-N 0 0 317.414 2.193 50 30 DEEARN N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1 ZINC000057384946 184036868 /nfs/dbraw/zinc/03/68/68/184036868.db2.gz JGFSNDFJYPCFNV-UHFFFAOYSA-N 0 0 312.417 2.200 50 30 DEEARN CCn1ccnc1CN1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000058264378 184095402 /nfs/dbraw/zinc/09/54/02/184095402.db2.gz HQLHTOFFXLJSIO-UHFFFAOYSA-N 0 0 309.417 2.092 50 30 DEEARN C#CCN1CCCC[C@H]1C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000058420776 184115698 /nfs/dbraw/zinc/11/56/98/184115698.db2.gz QARWZUQLROXTMP-AWEZNQCLSA-N 0 0 300.406 2.200 50 30 DEEARN C=CCNC(=O)Nc1cc(C(=O)N2CCCC2)ccc1OC ZINC000063395631 184281285 /nfs/dbraw/zinc/28/12/85/184281285.db2.gz QSMUOEONZCLHJH-UHFFFAOYSA-N 0 0 303.362 2.239 50 30 DEEARN C=C(Br)CN1CCN(Cc2csc(C)n2)CC1 ZINC000065591943 184369763 /nfs/dbraw/zinc/36/97/63/184369763.db2.gz ZBGVTPSTGWULEC-UHFFFAOYSA-N 0 0 316.268 2.478 50 30 DEEARN CC[C@@H]1CCCC[C@H]1NC(=O)NCCCc1[nH]nc(N)c1C#N ZINC000065595104 184370911 /nfs/dbraw/zinc/37/09/11/184370911.db2.gz TXLQQPQTIDSHOQ-DGCLKSJQSA-N 0 0 318.425 2.064 50 30 DEEARN Cc1cnn(C[C@@H]2CN(Cc3cc(C#N)ccc3F)CCO2)c1 ZINC000069445303 184515137 /nfs/dbraw/zinc/51/51/37/184515137.db2.gz JUMGXMSQKDIARH-INIZCTEOSA-N 0 0 314.364 2.103 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000102798681 296395983 /nfs/dbraw/zinc/39/59/83/296395983.db2.gz KJXVTACANCUNQN-JNINTMOKSA-N 0 0 324.292 2.304 50 30 DEEARN CCS[C@@H]1CC[C@@H](N(C)S(=O)(=O)N(C)[C@H](C)CC#N)C1 ZINC000252497446 256611990 /nfs/dbraw/zinc/61/19/90/256611990.db2.gz QHXPJBGHEGYZEA-JHJVBQTASA-N 0 0 319.496 2.071 50 30 DEEARN C=C(C)Cc1c(C)nn(CCC(=O)N[C@@H](CO)C(C)C)c1C ZINC000504506785 257145486 /nfs/dbraw/zinc/14/54/86/257145486.db2.gz NOOHMWPNIJEMBW-INIZCTEOSA-N 0 0 307.438 2.142 50 30 DEEARN C=CCNC(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O ZINC000005000684 257265709 /nfs/dbraw/zinc/26/57/09/257265709.db2.gz MWKNOTJEJNJZND-LLVKDONJSA-N 0 0 316.382 2.039 50 30 DEEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000071796784 184844017 /nfs/dbraw/zinc/84/40/17/184844017.db2.gz PWKULGGAIKIAEH-CJNGLKHVSA-N 0 0 324.384 2.423 50 30 DEEARN Cc1nc(SCC(=O)NCCC#N)[nH]c1Cc1ccccc1 ZINC000005312393 533611227 /nfs/dbraw/zinc/61/12/27/533611227.db2.gz DZSQVNNBLWDOIB-UHFFFAOYSA-N 0 0 314.414 2.431 50 30 DEEARN N#Cc1ccccc1NC(=O)COC(=O)Cc1ccccc1F ZINC000003254497 401723726 /nfs/dbraw/zinc/72/37/26/401723726.db2.gz XHOQRNSYWXPGGL-UHFFFAOYSA-N 0 0 312.300 2.422 50 30 DEEARN C[C@](C#N)(NC(=O)COC(=O)c1cc2c(s1)CCC2)C1CC1 ZINC000005308527 401729513 /nfs/dbraw/zinc/72/95/13/401729513.db2.gz VUSRYUQXYMUHIO-MRXNPFEDSA-N 0 0 318.398 2.202 50 30 DEEARN C=CCNC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C ZINC000005528870 401730165 /nfs/dbraw/zinc/73/01/65/401730165.db2.gz HJDTYUCWQICDMF-IUODEOHRSA-N 0 0 302.399 2.337 50 30 DEEARN Cc1cccnc1CNC(=O)NCCOc1ccc(C#N)cc1 ZINC000074106703 401730323 /nfs/dbraw/zinc/73/03/23/401730323.db2.gz NKXONQLODSHJEC-UHFFFAOYSA-N 0 0 310.357 2.140 50 30 DEEARN N#Cc1ccsc1NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000006882364 401733376 /nfs/dbraw/zinc/73/33/76/401733376.db2.gz PWMKVWUONPOYOD-LLVKDONJSA-N 0 0 303.387 2.349 50 30 DEEARN Cn1ccnc1SCCNc1ccc([N+](=O)[O-])cc1C#N ZINC000007129460 401736780 /nfs/dbraw/zinc/73/67/80/401736780.db2.gz WMEWWRSHDIYZFW-UHFFFAOYSA-N 0 0 303.347 2.404 50 30 DEEARN CCOc1cc(/C=N/n2c(C)cc(C)c(C#N)c2=O)ccc1O ZINC000000075915 401687727 /nfs/dbraw/zinc/68/77/27/401687727.db2.gz HLKOUKRYLRMQNC-VXLYETTFSA-N 0 0 311.341 2.323 50 30 DEEARN Cc1ccc(C)n1-c1ccc(C(=O)ON2C(=O)CCC2=O)cc1 ZINC000000084050 401687845 /nfs/dbraw/zinc/68/78/45/401687845.db2.gz XZFYSTPLSPZNKJ-UHFFFAOYSA-N 0 0 312.325 2.315 50 30 DEEARN C#CCN1c2ccccc2[C@@](O)([C@@H](C)C(=O)c2ccccc2)C1=O ZINC000000339904 401694932 /nfs/dbraw/zinc/69/49/32/401694932.db2.gz JIKICDQGYYQJGD-XOBRGWDASA-N 0 0 319.360 2.373 50 30 DEEARN COc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1O ZINC000000547443 401701135 /nfs/dbraw/zinc/70/11/35/401701135.db2.gz JSCDLDXDDDPKAE-VCHYOVAHSA-N 0 0 309.325 2.301 50 30 DEEARN CCOC(=O)CC(=O)CSc1nc(C)c(C(C)=O)cc1C#N ZINC000002217373 401712944 /nfs/dbraw/zinc/71/29/44/401712944.db2.gz RPADVVUEHSHNTQ-UHFFFAOYSA-N 0 0 320.370 2.079 50 30 DEEARN Cc1ccc(S(=O)(=O)NNC2=CC(=O)c3ccccc32)cc1 ZINC000002543464 401714786 /nfs/dbraw/zinc/71/47/86/401714786.db2.gz PFNYLOPLERMGED-UHFFFAOYSA-N 0 0 314.366 2.015 50 30 DEEARN Cc1ccc(Cl)c(O[C@@H](C)C(=O)N2CCN(CC#N)CC2)c1 ZINC000075144494 401752158 /nfs/dbraw/zinc/75/21/58/401752158.db2.gz QFLWHQPGSLXVBG-ZDUSSCGKSA-N 0 0 321.808 2.084 50 30 DEEARN C=CCNS(=O)(=O)c1cc(Br)ccc1OCC ZINC000011566132 401774797 /nfs/dbraw/zinc/77/47/97/401774797.db2.gz IEKCTTIOCAAODN-UHFFFAOYSA-N 0 0 320.208 2.312 50 30 DEEARN Cc1ccc(C(=O)[C@@H](C#N)c2nnnn2-c2ccccc2)cc1 ZINC000016291743 401818679 /nfs/dbraw/zinc/81/86/79/401818679.db2.gz AQROZNLHZCPVIO-OAHLLOKOSA-N 0 0 303.325 2.461 50 30 DEEARN CC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CCC3)CC1 ZINC000020547934 401824178 /nfs/dbraw/zinc/82/41/78/401824178.db2.gz FUKUMWZGRQMKFU-UHFFFAOYSA-N 0 0 312.417 2.234 50 30 DEEARN Cc1nn(C)c(C)c1CCC(=O)N(C)Cc1ccc(C#N)cc1 ZINC000025118162 401830849 /nfs/dbraw/zinc/83/08/49/401830849.db2.gz SQQPLWSYIHLCDR-UHFFFAOYSA-N 0 0 310.401 2.500 50 30 DEEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCCC1 ZINC000026463529 401841145 /nfs/dbraw/zinc/84/11/45/401841145.db2.gz VXXFMLJXLHMFGB-UHFFFAOYSA-N 0 0 318.421 2.047 50 30 DEEARN N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCO3)cc1 ZINC000026543728 401841463 /nfs/dbraw/zinc/84/14/63/401841463.db2.gz ZJGWOZALSADHIH-UHFFFAOYSA-N 0 0 300.339 2.294 50 30 DEEARN COCc1ccccc1CNS(=O)(=O)c1cccc(C#N)c1 ZINC000028055512 401849884 /nfs/dbraw/zinc/84/98/84/401849884.db2.gz GTVARMNJMUMFPN-UHFFFAOYSA-N 0 0 316.382 2.183 50 30 DEEARN N#C[C@H](NC(=O)CCSc1ccccc1F)[C@@H]1CCOC1 ZINC000078503940 401853642 /nfs/dbraw/zinc/85/36/42/401853642.db2.gz SSSCGDMEYGRBJU-YPMHNXCESA-N 0 0 308.378 2.353 50 30 DEEARN Cc1csc(CNC(=O)[C@@H](C)Oc2ccccc2C#N)n1 ZINC000029780025 401858721 /nfs/dbraw/zinc/85/87/21/401858721.db2.gz HPHPREBVVCJRKV-LLVKDONJSA-N 0 0 301.371 2.407 50 30 DEEARN COc1ccccc1S(=O)(=O)NCc1ccc(C#N)cc1 ZINC000015043213 401815379 /nfs/dbraw/zinc/81/53/79/401815379.db2.gz WCLLGJTVYVTBQE-UHFFFAOYSA-N 0 0 302.355 2.045 50 30 DEEARN C[C@H]1CN(C)c2ccccc2CN1C(=O)c1cc(C#N)cn1C ZINC000081612224 401897249 /nfs/dbraw/zinc/89/72/49/401897249.db2.gz VDGFEDXONWUBAS-ZDUSSCGKSA-N 0 0 308.385 2.377 50 30 DEEARN Cc1cccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1 ZINC000038769469 401923519 /nfs/dbraw/zinc/92/35/19/401923519.db2.gz YPEDINWEPYWRBL-GRSHGNNSSA-N 0 0 315.352 2.207 50 30 DEEARN COCCn1cc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cn1 ZINC000044971394 401952380 /nfs/dbraw/zinc/95/23/80/401952380.db2.gz LQCXBDJONQRDSO-LBPRGKRZSA-N 0 0 313.361 2.284 50 30 DEEARN O=C(NCC#Cc1ccccc1)N(CCCO)Cc1ccncc1 ZINC000089821640 401966586 /nfs/dbraw/zinc/96/65/86/401966586.db2.gz YGMALTMKNXYAID-UHFFFAOYSA-N 0 0 323.396 2.027 50 30 DEEARN O=C(Nc1n[nH]c(-c2ccc(Cl)cc2)n1)[C@@H]1CC1[N+](=O)[O-] ZINC000095349723 402026192 /nfs/dbraw/zinc/02/61/92/402026192.db2.gz UMACOWNUVRRBOQ-RKDXNWHRSA-N 0 0 307.697 2.378 50 30 DEEARN COc1cccc(OC)c1CC(=O)N[C@@H](C#N)Cc1ccccc1 ZINC000095410549 402031753 /nfs/dbraw/zinc/03/17/53/402031753.db2.gz FAKIGUMJFRCHHW-OAHLLOKOSA-N 0 0 324.380 2.497 50 30 DEEARN C=CCSCC(=O)N(CCO)Cc1cccc(OCC)c1 ZINC000055088696 402075199 /nfs/dbraw/zinc/07/51/99/402075199.db2.gz FFQIMWDQOXHAIU-UHFFFAOYSA-N 0 0 309.431 2.325 50 30 DEEARN C=CCOc1ccc(C(=O)N[C@@H](C)c2nc[nH]n2)cc1OCC ZINC000055393657 402081354 /nfs/dbraw/zinc/08/13/54/402081354.db2.gz SSDWSFRIYHHLGT-NSHDSACASA-N 0 0 316.361 2.259 50 30 DEEARN N#Cc1ccc(C(=O)NCC(=O)N2CCCc3ccccc32)cc1 ZINC000057268372 402093875 /nfs/dbraw/zinc/09/38/75/402093875.db2.gz VMTDWABQQRCLKR-UHFFFAOYSA-N 0 0 319.364 2.267 50 30 DEEARN CCn1c(-c2cccs2)nnc1S(=O)(=O)CCCC#N ZINC000097097883 402107191 /nfs/dbraw/zinc/10/71/91/402107191.db2.gz URQRACGZLZCVDI-UHFFFAOYSA-N 0 0 310.404 2.104 50 30 DEEARN N#Cc1ccccc1OCCN1CCO[C@@H](c2nccs2)C1 ZINC000097200047 402116009 /nfs/dbraw/zinc/11/60/09/402116009.db2.gz ILVODVAMKYGDAN-OAHLLOKOSA-N 0 0 315.398 2.467 50 30 DEEARN N#Cc1ccc(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)nc1 ZINC000097232632 402118852 /nfs/dbraw/zinc/11/88/52/402118852.db2.gz XZZBUVXZJAJHCF-CQSZACIVSA-N 0 0 319.723 2.209 50 30 DEEARN O=C1Nc2ccccc2[C@@]1(O)[C@@H]1CCc2ccccc2/C1=N\O ZINC000100353532 402140851 /nfs/dbraw/zinc/14/08/51/402140851.db2.gz PERULPAGJLYZOA-PIRJUPAGSA-N 0 0 308.337 2.267 50 30 DEEARN C=C(C)COc1cccc(NC(=O)N[C@H]2CCCCNC2=O)c1 ZINC000067320653 402156743 /nfs/dbraw/zinc/15/67/43/402156743.db2.gz QNFVCUIYODYMJM-HNNXBMFYSA-N 0 0 317.389 2.432 50 30 DEEARN CCSCCC(=O)[C@@H](C#N)C(=O)NCc1ccc(C)cc1 ZINC000102752353 402171821 /nfs/dbraw/zinc/17/18/21/402171821.db2.gz ZOWMCDRFPRLBAQ-CQSZACIVSA-N 0 0 304.415 2.463 50 30 DEEARN CC[C@H](C)[C@@H](NC(=O)[C@H](C)Oc1ccccc1C#N)C(=O)OC ZINC000106623724 402215041 /nfs/dbraw/zinc/21/50/41/402215041.db2.gz MSBNRGQQYKTCNX-SLEUVZQESA-N 0 0 318.373 2.029 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)c1ccccc1S(=O)(=O)C(C)C ZINC000069414831 402221714 /nfs/dbraw/zinc/22/17/14/402221714.db2.gz SQIHNPGPCYAMOG-CYBMUJFWSA-N 0 0 322.430 2.490 50 30 DEEARN CCC[C@@H](C#N)NC(=O)CCc1ccc(OC)c(OC)c1OC ZINC000069421403 402222779 /nfs/dbraw/zinc/22/27/79/402222779.db2.gz BHPIUSZCSUYQEK-ZDUSSCGKSA-N 0 0 320.389 2.453 50 30 DEEARN CCn1ccnc1CN1CCN(Cc2ccccc2C#N)CC1 ZINC000069436747 402223610 /nfs/dbraw/zinc/22/36/10/402223610.db2.gz WZIAKNZAMIIYDL-UHFFFAOYSA-N 0 0 309.417 2.092 50 30 DEEARN Cc1ccc(C#N)c(N2CC[N@H+](C3CCCC3)[C@@H](CCO)C2)n1 ZINC000106978077 402224377 /nfs/dbraw/zinc/22/43/77/402224377.db2.gz DGNQVUWHANPUPE-KRWDZBQOSA-N 0 0 314.433 2.077 50 30 DEEARN CC(C)CCN(C(=O)CN(C)c1ccc(C#N)cn1)C1CC1 ZINC000069529344 402229205 /nfs/dbraw/zinc/22/92/05/402229205.db2.gz HARRJWGOGOGBDT-UHFFFAOYSA-N 0 0 300.406 2.427 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1Cn1cccn1 ZINC000069815897 402245686 /nfs/dbraw/zinc/24/56/86/402245686.db2.gz KEJYGJHROTYWMJ-HOCLYGCPSA-N 0 0 324.384 2.213 50 30 DEEARN N#CC1(C(=O)NCCC2N=NC(=S)N2C2CC2)CCCCC1 ZINC000109059398 402267089 /nfs/dbraw/zinc/26/70/89/402267089.db2.gz DSQPYYNMRDFBLT-UHFFFAOYSA-N 0 0 319.434 2.034 50 30 DEEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000071796782 402278246 /nfs/dbraw/zinc/27/82/46/402278246.db2.gz PWKULGGAIKIAEH-CZUORRHYSA-N 0 0 324.384 2.423 50 30 DEEARN Cn1cc([C@H]2CCCN2CC(=O)Nc2sccc2C#N)cn1 ZINC000071797272 402278853 /nfs/dbraw/zinc/27/88/53/402278853.db2.gz BHQIRRVMPVKQHV-CYBMUJFWSA-N 0 0 315.402 2.129 50 30 DEEARN Cc1nc(CN2CCCN(c3ncccc3C#N)CC2)oc1C ZINC000071824868 402283401 /nfs/dbraw/zinc/28/34/01/402283401.db2.gz PEPMIGVVFRGLMN-UHFFFAOYSA-N 0 0 311.389 2.270 50 30 DEEARN N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000223226772 402310483 /nfs/dbraw/zinc/31/04/83/402310483.db2.gz QIAOWUARXVSCKM-JKIFEVAISA-N 0 0 322.412 2.250 50 30 DEEARN CN(C)c1ccnc(C(=O)N[C@]2(C#N)CCc3ccccc3C2)c1 ZINC000190793633 402623366 /nfs/dbraw/zinc/62/33/66/402623366.db2.gz FKUOIADHMCGAIO-LJQANCHMSA-N 0 0 320.396 2.329 50 30 DEEARN Cc1ccc(S(=O)(=O)NNC2=CC(=O)C(C)(C)CC2)cc1 ZINC000252628041 402659480 /nfs/dbraw/zinc/65/94/80/402659480.db2.gz SGYYCCGETPMJQA-UHFFFAOYSA-N 0 0 308.403 2.409 50 30 DEEARN C[C@H]1SC(=NN=Cc2cccc(Br)c2)NC1=O ZINC000252628635 402659662 /nfs/dbraw/zinc/65/96/62/402659662.db2.gz SUWLHSPMWCUXEL-SSDOTTSWSA-N 0 0 312.192 2.391 50 30 DEEARN CNC(=S)NN=C1c2ccccc2N(Cc2ccccc2)C1=O ZINC000252452346 402653423 /nfs/dbraw/zinc/65/34/23/402653423.db2.gz DERNAQZGXKIKJO-UHFFFAOYSA-N 0 0 324.409 2.031 50 30 DEEARN CCOc1ccc(S(=O)(=O)NN=C(C)c2ccco2)cc1 ZINC000254565655 402671133 /nfs/dbraw/zinc/67/11/33/402671133.db2.gz CAJOXPAAXHAWFA-UHFFFAOYSA-N 0 0 308.359 2.381 50 30 DEEARN Oc1cccc2c1CCC2=NNC(=S)NCC(F)(F)F ZINC000254902300 402672522 /nfs/dbraw/zinc/67/25/22/402672522.db2.gz NAMXSMFPRSRATE-UHFFFAOYSA-N 0 0 303.309 2.069 50 30 DEEARN C[C@@H](C#N)CN(C)c1ncc(Cl)c(N(C)C[C@H](C)C#N)n1 ZINC000271657052 402881966 /nfs/dbraw/zinc/88/19/66/402881966.db2.gz UBPUNYSAJNJJOX-MNOVXSKESA-N 0 0 306.801 2.322 50 30 DEEARN CCOc1nc2cc(C(=O)N[C@H](C)c3ncon3)ccc2[nH]1 ZINC000328594489 404112082 /nfs/dbraw/zinc/11/20/82/404112082.db2.gz NWTRAROFWWLRMI-MRVPVSSYSA-N 0 0 301.306 2.410 50 30 DEEARN CNC(=O)[C@H]1CCC[C@H]1Nc1cc(C#N)c(Br)cn1 ZINC000585092906 405866495 /nfs/dbraw/zinc/86/64/95/405866495.db2.gz TZQKXLRJSDTHFJ-GXSJLCMTSA-N 0 0 323.194 2.042 50 30 DEEARN Cc1cc(C)cc([C@H](O)CNC(=O)NCC2(CC#N)CC2)c1 ZINC000225760701 225208335 /nfs/dbraw/zinc/20/83/35/225208335.db2.gz VNDXKHGPEAOBHQ-OAHLLOKOSA-N 0 0 301.390 2.330 50 30 DEEARN O[C@@H](CO[C@H](F)C(F)(F)CF)CO[C@@H](F)C(F)(F)CF ZINC000242463785 225216865 /nfs/dbraw/zinc/21/68/65/225216865.db2.gz DLHAJWKNTVEMFD-POBXSPIYSA-N 0 0 320.176 2.181 50 30 DEEARN Oc1ccc(C=NN2CCN(Cc3ccccc3)CC2)c(O)c1 ZINC000244899658 225217515 /nfs/dbraw/zinc/21/75/15/225217515.db2.gz ZNLCFUANDRZZHY-UHFFFAOYSA-N 0 0 311.385 2.250 50 30 DEEARN C#CCN(C)[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000408524346 275380551 /nfs/dbraw/zinc/38/05/51/275380551.db2.gz SNZIDGWMHDFYOD-HOTGVXAUSA-N 0 0 316.401 2.409 50 30 DEEARN COc1ccc(/C=C2/NS(=O)(=O)c3ccccc3C2=O)cc1 ZINC000004500000 277398890 /nfs/dbraw/zinc/39/88/90/277398890.db2.gz FXVGWDOEJVAEDD-GXDHUFHOSA-N 0 0 315.350 2.211 50 30 DEEARN Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@H]2O[N+](=O)[O-])cc1 ZINC000003086350 301698520 /nfs/dbraw/zinc/69/85/20/301698520.db2.gz JCTMIUYRHYCHTH-OLZOCXBDSA-N 0 0 315.347 2.220 50 30 DEEARN Cc1n[nH]c(C)c1[C@@H]1COCCN1C(=O)c1sccc1C#N ZINC000095980292 302509419 /nfs/dbraw/zinc/50/94/19/302509419.db2.gz YUDNWHCYRHUYNB-LBPRGKRZSA-N 0 0 316.386 2.173 50 30 DEEARN CCOC(=O)c1csc(=O)n1Cc1cc(F)ccc1C#N ZINC000128010862 337383185 /nfs/dbraw/zinc/38/31/85/337383185.db2.gz OIVBLRVVVVFNEC-UHFFFAOYSA-N 0 0 306.318 2.146 50 30 DEEARN C#CCN(Cc1ccc(F)cc1)C(=O)CCNC(=O)C(C)(C)C ZINC000058283446 518260288 /nfs/dbraw/zinc/26/02/88/518260288.db2.gz YRVIBYZQZZIPJB-UHFFFAOYSA-N 0 0 318.392 2.340 50 30 DEEARN C#CCOc1ccc(CCNC(=O)[C@@H](C)OCC2CC2)cc1 ZINC000058345522 518323208 /nfs/dbraw/zinc/32/32/08/518323208.db2.gz DQOJVBKQAZTYAD-CQSZACIVSA-N 0 0 301.386 2.172 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](C)Oc2ccccc2Cl)CC1 ZINC000013321029 518863436 /nfs/dbraw/zinc/86/34/36/518863436.db2.gz HWJIUFPBXAZUQG-ZDUSSCGKSA-N 0 0 308.809 2.438 50 30 DEEARN N#Cc1ccnc(C(=O)N2CCC(Cc3cccnc3)CC2)c1 ZINC000332104645 534820603 /nfs/dbraw/zinc/82/06/03/534820603.db2.gz GNRGSWTVUDCXSS-UHFFFAOYSA-N 0 0 306.369 2.443 50 30 DEEARN Cc1ccc([N+](=O)[O-])c(C)c1NCC(=O)N[C@@](C)(C#N)C1CC1 ZINC000079062257 526057855 /nfs/dbraw/zinc/05/78/55/526057855.db2.gz PFRRSMHLPBQNLC-INIZCTEOSA-N 0 0 316.361 2.432 50 30 DEEARN N#Cc1ccc(-c2csc(C3=C(N)N(C4CC4)CC3=O)n2)cc1 ZINC000034769719 526582343 /nfs/dbraw/zinc/58/23/43/526582343.db2.gz YEXQFSOKPKWZDF-UHFFFAOYSA-N 0 0 322.393 2.356 50 30 DEEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NCc1ccccc1 ZINC000100986319 528543611 /nfs/dbraw/zinc/54/36/11/528543611.db2.gz KHHHBAUOHOTSQL-VLGSPTGOSA-N 0 0 324.380 2.393 50 30 DEEARN CCOC[C@H](O)CNC(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426662635 529004858 /nfs/dbraw/zinc/00/48/58/529004858.db2.gz ZZEUYNORDDGQHJ-GOSISDBHSA-N 0 0 324.380 2.352 50 30 DEEARN C=C[C@@](C)(CCOC)C(=O)NCc1noc(-c2ccco2)n1 ZINC000952992763 635202545 /nfs/dbraw/zinc/20/25/45/635202545.db2.gz FZSPLIMJPRUBAZ-HNNXBMFYSA-N 0 0 305.334 2.175 50 30 DEEARN C#CCCC1(CCC(=O)N2C[C@H](C)O[C@]3(CCCOC3)C2)N=N1 ZINC000952880252 792795154 /nfs/dbraw/zinc/79/51/54/792795154.db2.gz DXVKZTJKKNJRLS-GOEBONIOSA-N 0 0 319.405 2.139 50 30 DEEARN CCCO[C@@H](C)CNC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC001506425896 1061971340 /nfs/dbraw/zinc/97/13/40/1061971340.db2.gz SLBMEHTWLNFHBN-AWEZNQCLSA-N 0 0 303.402 2.354 50 30 DEEARN CCc1noc(CN(CC)Cc2cc(C#CCO)cs2)n1 ZINC000823086191 1090662524 /nfs/dbraw/zinc/66/25/24/1090662524.db2.gz WZKKXUBZEOVZFO-UHFFFAOYSA-N 0 0 305.403 2.059 50 30 DEEARN N#CC1(C(=O)N[C@@H]2CCN(c3ccccc3F)C2=O)CCCC1 ZINC000078997864 185143334 /nfs/dbraw/zinc/14/33/34/185143334.db2.gz WVFCWVIFHSMZAB-CYBMUJFWSA-N 0 0 315.348 2.131 50 30 DEEARN CCC[C@H](C#N)NC(=O)c1sc(-c2cnn(C)c2)nc1C ZINC000079361699 185167028 /nfs/dbraw/zinc/16/70/28/185167028.db2.gz QWIHPWYYFIXIPG-LLVKDONJSA-N 0 0 303.391 2.274 50 30 DEEARN N#C[C@@H](NC(=O)c1csc(-c2ccoc2)n1)[C@@H]1CCOC1 ZINC000095394067 185352156 /nfs/dbraw/zinc/35/21/56/185352156.db2.gz OCVUOZHKYIPWAO-MWLCHTKSSA-N 0 0 303.343 2.062 50 30 DEEARN C=CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nnnn32)cc1 ZINC000012348967 190636664 /nfs/dbraw/zinc/63/66/64/190636664.db2.gz IPNSHRHIKHVTNG-INIZCTEOSA-N 0 0 323.356 2.260 50 30 DEEARN N#Cc1cccc(S(=O)(=O)N(CC2CCC2)c2cn[nH]c2)c1 ZINC000095435648 185364689 /nfs/dbraw/zinc/36/46/89/185364689.db2.gz KTPVLLYOONZDRM-UHFFFAOYSA-N 0 0 316.386 2.277 50 30 DEEARN Cc1nc(C(=O)N2CCC[C@@H]2c2noc(C3CC3)n2)ccc1C#N ZINC000084028705 539392152 /nfs/dbraw/zinc/39/21/52/539392152.db2.gz OLEYUNZCNZISMM-CQSZACIVSA-N 0 0 323.356 2.499 50 30 DEEARN CCN(CCC#N)C(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000084774708 539398900 /nfs/dbraw/zinc/39/89/00/539398900.db2.gz SENMNUAGWUOGQY-GFCCVEGCSA-N 0 0 319.792 2.455 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2ccnc2)C1 ZINC000069895689 190834733 /nfs/dbraw/zinc/83/47/33/190834733.db2.gz ITRWACUUEKJHSK-GOEBONIOSA-N 0 0 324.384 2.386 50 30 DEEARN CS(=O)(=O)Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1F ZINC000083984726 192394100 /nfs/dbraw/zinc/39/41/00/192394100.db2.gz IAJIYLHQZDLYEB-UHFFFAOYSA-N 0 0 324.377 2.393 50 30 DEEARN N#Cc1ncccc1OCc1nc(COc2ccccc2)no1 ZINC000072140512 191047916 /nfs/dbraw/zinc/04/79/16/191047916.db2.gz SGCGSBAMVLZVFV-UHFFFAOYSA-N 0 0 308.297 2.494 50 30 DEEARN CS(=O)(=O)[C@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1 ZINC000072293834 191109515 /nfs/dbraw/zinc/10/95/15/191109515.db2.gz OMXFKVNEECXALN-AAEUAGOBSA-N 0 0 323.374 2.234 50 30 DEEARN C#C[C@H](NC(=O)NCc1cccnc1OCC(F)F)C(C)C ZINC000225593868 186280864 /nfs/dbraw/zinc/28/08/64/186280864.db2.gz BXXVJRANRXRNKW-LBPRGKRZSA-N 0 0 311.332 2.183 50 30 DEEARN Cc1ccc(C#N)c(NC[C@H]2CCC3(CCOCC3)[C@@H]2O)n1 ZINC000253393175 186303405 /nfs/dbraw/zinc/30/34/05/186303405.db2.gz VPTVRQQQZMXJEM-HUUCEWRRSA-N 0 0 301.390 2.241 50 30 DEEARN C[C@@H]1CN(Cc2cccc(CNc3nccnc3C#N)c2)CCO1 ZINC000253392881 186303423 /nfs/dbraw/zinc/30/34/23/186303423.db2.gz IJXPLNCYHVQOIO-CQSZACIVSA-N 0 0 323.400 2.181 50 30 DEEARN Cc1ccc(C#N)c(NC[C@@H]2CCC3(CCOCC3)[C@@H]2O)n1 ZINC000253393178 186303779 /nfs/dbraw/zinc/30/37/79/186303779.db2.gz VPTVRQQQZMXJEM-LSDHHAIUSA-N 0 0 301.390 2.241 50 30 DEEARN COc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1OC ZINC000000067972 180682665 /nfs/dbraw/zinc/68/26/65/180682665.db2.gz VATMBSQRXUONHY-UHFFFAOYSA-N 0 0 317.370 2.058 50 30 DEEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2cccc(N)c2)C1=O ZINC000000085905 180687707 /nfs/dbraw/zinc/68/77/07/180687707.db2.gz LKJBHBASXXWJEW-LJQANCHMSA-N 0 0 322.364 2.262 50 30 DEEARN N#Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 ZINC000000614024 180828876 /nfs/dbraw/zinc/82/88/76/180828876.db2.gz LIBUCFUCODBWOK-UHFFFAOYSA-N 0 0 319.320 2.183 50 30 DEEARN CC(=O)OCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O ZINC000000383332 353989841 /nfs/dbraw/zinc/98/98/41/353989841.db2.gz NLQGWVWYELJJBC-UHFFFAOYSA-N 0 0 309.325 2.067 50 30 DEEARN N#Cc1ccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 ZINC000004493176 181114283 /nfs/dbraw/zinc/11/42/83/181114283.db2.gz IGQINHXUKGHMTH-UHFFFAOYSA-N 0 0 319.320 2.081 50 30 DEEARN N#Cc1cc(N=NCc2ccccc2O)c([N+](=O)[O-])cc1C#N ZINC000004593042 181128082 /nfs/dbraw/zinc/12/80/82/181128082.db2.gz TZACSYDNEPVPMP-GIJQJNRQSA-N 0 0 307.269 2.490 50 30 DEEARN C=CCNC(=S)NNC(=S)Nc1ccc(Cl)cc1 ZINC000004676463 181135496 /nfs/dbraw/zinc/13/54/96/181135496.db2.gz RDXUBNDWZCLIGR-UHFFFAOYSA-N 0 0 300.840 2.192 50 30 DEEARN COC(=O)C=C(NNc1ccccc1C(F)(F)F)C(=O)OC ZINC000004709644 181140281 /nfs/dbraw/zinc/14/02/81/181140281.db2.gz JGAQSCJZTIVETM-VCHYOVAHSA-N 0 0 318.251 2.209 50 30 DEEARN CN(C(=O)CCNC(=O)c1c[nH]c2ccccc12)C1(C#N)CCC1 ZINC000066321820 354708731 /nfs/dbraw/zinc/70/87/31/354708731.db2.gz PCXODSXJXCUEIP-UHFFFAOYSA-N 0 0 324.384 2.192 50 30 DEEARN Cc1ccc(N2C[C@H](C(=O)N(C)C3(C#N)CCC3)CC2=O)cc1 ZINC000066336398 354709894 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CNC(=O)[C@H]1CN(Cc2ccccc2C#N)c2ccccc2O1 ZINC000007254971 401738609 /nfs/dbraw/zinc/73/86/09/401738609.db2.gz IXSNMUPLHMEKRW-QGZVFWFLSA-N 0 0 307.353 2.072 50 30 DEEARN CCNC(=O)[C@@H](C)Sc1nc(C)c(C(=O)OCC)cc1C#N ZINC000007503742 401740883 /nfs/dbraw/zinc/74/08/83/401740883.db2.gz WZIYDVYGOOPGJA-SNVBAGLBSA-N 0 0 321.402 2.055 50 30 DEEARN CCOc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000000061338 401687648 /nfs/dbraw/zinc/68/76/48/401687648.db2.gz DPTCTROVJZKUSN-GZTJUZNOSA-N 0 0 304.371 2.483 50 30 DEEARN COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C=O)cc1 ZINC000000107342 401688098 /nfs/dbraw/zinc/68/80/98/401688098.db2.gz PQBOEVCLLCNGOW-GXSJLCMTSA-N 0 0 307.396 2.498 50 30 DEEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nnnn21 ZINC000000151003 401688495 /nfs/dbraw/zinc/68/84/95/401688495.db2.gz PSDRLEPQZIMGAX-HNNXBMFYSA-N 0 0 311.345 2.094 50 30 DEEARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc(C#N)cn1 ZINC000071886236 401692373 /nfs/dbraw/zinc/69/23/73/401692373.db2.gz UZXRZGDXOLBCGM-NSHDSACASA-N 0 0 306.325 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0 0 314.366 2.112 50 30 DEEARN S=C1N=NC(COc2ccccc2)N1N=Cc1ccncc1 ZINC000001306396 401705160 /nfs/dbraw/zinc/70/51/60/401705160.db2.gz IPERPVOPRRYREB-LICLKQGHSA-N 0 0 311.370 2.423 50 30 DEEARN CCN(CCC#N)Cc1nc(N)nc(Nc2ccc(F)cc2)n1 ZINC000072308430 401708509 /nfs/dbraw/zinc/70/85/09/401708509.db2.gz LCRYVCZEMATEBM-UHFFFAOYSA-N 0 0 315.356 2.072 50 30 DEEARN N#CCCOC(=O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001795138 401710941 /nfs/dbraw/zinc/71/09/41/401710941.db2.gz LFCAQYRTLQHGJX-UHFFFAOYSA-N 0 0 311.275 2.052 50 30 DEEARN Oc1ccc2ccccc2c1C=NNc1ccc2nncn2n1 ZINC000002685589 401716414 /nfs/dbraw/zinc/71/64/14/401716414.db2.gz KKSVFRPQTYVCLN-RQZCQDPDSA-N 0 0 304.313 2.429 50 30 DEEARN COc1cccc(/C=N/NC(=S)NCc2ccco2)c1OC ZINC000013658789 401802118 /nfs/dbraw/zinc/80/21/18/401802118.db2.gz LKSVCIZTFNRRMT-RQZCQDPDSA-N 0 0 319.386 2.295 50 30 DEEARN CC(C)Cc1ccc([C@H](C)NC(=O)Cn2cnc(C#N)n2)cc1 ZINC000014143770 401807641 /nfs/dbraw/zinc/80/76/41/401807641.db2.gz ZNZHPZFXUKEMBC-ZDUSSCGKSA-N 0 0 311.389 2.226 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H](CO)Cc1ccco1 ZINC000012797002 401792096 /nfs/dbraw/zinc/79/20/96/401792096.db2.gz COEKDXYPRAJOAT-NSHDSACASA-N 0 0 301.302 2.323 50 30 DEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)CCC)c1 ZINC000023200006 401827850 /nfs/dbraw/zinc/82/78/50/401827850.db2.gz BKYXNMXRJJMKSS-LBPRGKRZSA-N 0 0 310.419 2.069 50 30 DEEARN COCCCn1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)n1 ZINC000078334530 401847487 /nfs/dbraw/zinc/84/74/87/401847487.db2.gz RFVXVLXCSDUBFK-UHFFFAOYSA-N 0 0 301.306 2.443 50 30 DEEARN C=CCN(C(C)=O)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003705 401901400 /nfs/dbraw/zinc/90/14/00/401901400.db2.gz ZNFYXODNWDXOSZ-GFCCVEGCSA-N 0 0 320.389 2.414 50 30 DEEARN N#Cc1cc(F)ccc1CN1C(=O)CN(C2CCCC2)C1=O ZINC000084344004 401904985 /nfs/dbraw/zinc/90/49/85/401904985.db2.gz OZVZFAWEORSNLK-UHFFFAOYSA-N 0 0 301.321 2.404 50 30 DEEARN N#CCC[C@@H](C#N)CN1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036396681 401905411 /nfs/dbraw/zinc/90/54/11/401905411.db2.gz UKXWIKGBUWTTFR-AWEZNQCLSA-N 0 0 314.364 2.027 50 30 DEEARN CC[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N1CCOCC1 ZINC000084735672 401909892 /nfs/dbraw/zinc/90/98/92/401909892.db2.gz QUUBMFBHUGUTFW-HOTGVXAUSA-N 0 0 319.449 2.030 50 30 DEEARN CC(=O)Nc1cccc2c1CCN(Cc1ccnc(C#N)c1)C2 ZINC000089265602 401940521 /nfs/dbraw/zinc/94/05/21/401940521.db2.gz ZKAMLZLPJALBJL-UHFFFAOYSA-N 0 0 306.369 2.470 50 30 DEEARN COCc1nccc([C@H]2CCCN(c3ccc(C#N)cn3)C2)n1 ZINC000089420484 401946538 /nfs/dbraw/zinc/94/65/38/401946538.db2.gz DXBQLTXSLIKBDK-AWEZNQCLSA-N 0 0 309.373 2.274 50 30 DEEARN CCN(Cc1ccc(C#N)cc1F)C(=O)COC[C@H]1CCCO1 ZINC000095959088 402036611 /nfs/dbraw/zinc/03/66/11/402036611.db2.gz AWOXDFJSUFEKMP-OAHLLOKOSA-N 0 0 320.364 2.241 50 30 DEEARN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CC#N)C1CCCC1 ZINC000095960662 402037107 /nfs/dbraw/zinc/03/71/07/402037107.db2.gz XRRAABIZWMBQOA-UHFFFAOYSA-N 0 0 323.374 2.360 50 30 DEEARN Cc1nn(C)c(C)c1[C@@H]1COCCN1Cc1ccc(C#N)cc1 ZINC000095983626 402042341 /nfs/dbraw/zinc/04/23/41/402042341.db2.gz SKRRNKCWOIVSPD-KRWDZBQOSA-N 0 0 310.401 2.482 50 30 DEEARN CN(CC#N)S(=O)(=O)c1cc(Br)ccc1Cl ZINC000095995635 402044735 /nfs/dbraw/zinc/04/47/35/402044735.db2.gz PEOBFFXQYHXFJP-UHFFFAOYSA-N 0 0 323.599 2.247 50 30 DEEARN CSc1nc(C2CC2)cc(C(=O)NC2=NCCS2)c1C#N ZINC000053675738 402058751 /nfs/dbraw/zinc/05/87/51/402058751.db2.gz BLEDGGOGMBHBAZ-UHFFFAOYSA-N 0 0 318.427 2.385 50 30 DEEARN C=CCN(C(=O)C1=C(Cl)CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000096412016 402080036 /nfs/dbraw/zinc/08/00/36/402080036.db2.gz YFKZJKGKXWYRLD-LLVKDONJSA-N 0 0 317.838 2.255 50 30 DEEARN Cn1ccc(C(=O)OCC#Cc2ccc(Cl)cc2)cc1=O ZINC000096453071 402090710 /nfs/dbraw/zinc/09/07/10/402090710.db2.gz BTBMUJJTHAYIDX-UHFFFAOYSA-N 0 0 301.729 2.247 50 30 DEEARN C[C@H](CC#N)N(C)C(=O)Nc1cc(F)cc(N2CCOCC2)c1 ZINC000096461427 402091845 /nfs/dbraw/zinc/09/18/45/402091845.db2.gz KVOFVLNXYUFTDR-GFCCVEGCSA-N 0 0 320.368 2.428 50 30 DEEARN C[C@@H](CC#N)N(C)S(=O)(=O)c1cc(Cl)cc2c1OCC2 ZINC000097086258 402105924 /nfs/dbraw/zinc/10/59/24/402105924.db2.gz DESOQVWCMBGTLP-VIFPVBQESA-N 0 0 314.794 2.198 50 30 DEEARN N#Cc1cc(F)ccc1NC(=O)N[C@@H](CO)Cc1ccccc1 ZINC000097099520 402107137 /nfs/dbraw/zinc/10/71/37/402107137.db2.gz ZNDMSJAQMWJVGU-OAHLLOKOSA-N 0 0 313.332 2.422 50 30 DEEARN COc1ccc2c(c1)CCC[C@@H]2CNS(=O)(=O)CCCC#N ZINC000097144917 402111458 /nfs/dbraw/zinc/11/14/58/402111458.db2.gz OUWKDLLKLQXRRI-CQSZACIVSA-N 0 0 322.430 2.338 50 30 DEEARN Cc1nn(C)cc1C(=O)/C=C\c1ccc(-n2cncn2)c(F)c1 ZINC000097170959 402113977 /nfs/dbraw/zinc/11/39/77/402113977.db2.gz NQZFLPZJHHHVLM-XQRVVYSFSA-N 0 0 311.320 2.344 50 30 DEEARN N#CCCn1ncc2c1ncnc2Nc1ccc2n[nH]cc2c1 ZINC000097199982 402116161 /nfs/dbraw/zinc/11/61/61/402116161.db2.gz CLZIXFACDJCJGM-UHFFFAOYSA-N 0 0 304.317 2.360 50 30 DEEARN CC[C@H](COC(C)=O)NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000100479391 402141280 /nfs/dbraw/zinc/14/12/80/402141280.db2.gz DNRGTXKLBSSHAL-SNVBAGLBSA-N 0 0 321.760 2.447 50 30 DEEARN CCCCn1c2nc3ccc(C)cn3c(=O)c2cc(C#N)c1=N ZINC000100080907 402139767 /nfs/dbraw/zinc/13/97/67/402139767.db2.gz GTQJURWRGDSGRH-UHFFFAOYSA-N 0 0 307.357 2.109 50 30 DEEARN CC(=O)c1c(C)[nH]c(C(=O)Cn2ccc(C)c(C#N)c2=O)c1C ZINC000097375719 402123279 /nfs/dbraw/zinc/12/32/79/402123279.db2.gz GHYIKBVPSIVIGU-UHFFFAOYSA-N 0 0 311.341 2.059 50 30 DEEARN C#CCn1c2cc(C)cc(C)c2s/c1=N/C(=O)c1ccnn1C ZINC000101069568 402143327 /nfs/dbraw/zinc/14/33/27/402143327.db2.gz HNWKSRJJKMHNDW-HTXNQAPBSA-N 0 0 324.409 2.427 50 30 DEEARN CCO/C(=N\C(=N/S(C)(=O)=O)c1ccccc1)SC ZINC000100887243 402143011 /nfs/dbraw/zinc/14/30/11/402143011.db2.gz RJZBZANEVRQDBW-XSOQQASASA-N 0 0 300.405 2.148 50 30 DEEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(OC)nc(OC)n1 ZINC000067673208 402167353 /nfs/dbraw/zinc/16/73/53/402167353.db2.gz ARSXHANISPGVSG-VXGBXAGGSA-N 0 0 303.362 2.229 50 30 DEEARN C=CCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000102762592 402171555 /nfs/dbraw/zinc/17/15/55/402171555.db2.gz INSOAVSRGQXGRZ-HZSPNIEDSA-N 0 0 302.761 2.455 50 30 DEEARN COc1ccc(NC(=O)[C@H](C#N)C(=O)[C@H](C)SC)cc1OC ZINC000102766106 402171680 /nfs/dbraw/zinc/17/16/80/402171680.db2.gz KPMRZTIVYVWSMV-GXSJLCMTSA-N 0 0 322.386 2.103 50 30 DEEARN COc1c2c(cc3c1[C@@H](C#CCC(C)(C)O)N(C)CC3)OCO2 ZINC000020112782 286188561 /nfs/dbraw/zinc/18/85/61/286188561.db2.gz XVBSRPXJYPYXEU-CYBMUJFWSA-N 0 0 317.385 2.117 50 30 biogenic DEEARN Cc1nccn1[C@@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 ZINC000069875113 402249257 /nfs/dbraw/zinc/24/92/57/402249257.db2.gz SUXKPNWXPBAHIW-MRXNPFEDSA-N 0 0 324.384 2.306 50 30 DEEARN Cc1nccn1[C@@H]1CCCN(C(=O)c2ccc(C#N)c(C)n2)C1 ZINC000069921837 402251044 /nfs/dbraw/zinc/25/10/44/402251044.db2.gz CBMUXBXIUSVPEN-OAHLLOKOSA-N 0 0 309.373 2.244 50 30 DEEARN C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2ccnc2)C1 ZINC000069930003 402252063 /nfs/dbraw/zinc/25/20/63/402252063.db2.gz FZJFKCJMGIKDHI-HOCLYGCPSA-N 0 0 324.384 2.386 50 30 DEEARN CC(C)COC[C@H](C)NS(=O)(=O)Cc1cccc(C#N)c1 ZINC000069978202 402253938 /nfs/dbraw/zinc/25/39/38/402253938.db2.gz UPLFCGUYJRTYPH-ZDUSSCGKSA-N 0 0 310.419 2.039 50 30 DEEARN CC(C)(C)C(=O)N1CCN(CCOc2cccc(C#N)c2)CC1 ZINC000071810529 402280492 /nfs/dbraw/zinc/28/04/92/402280492.db2.gz ACJQFJWMFMGXSB-UHFFFAOYSA-N 0 0 315.417 2.127 50 30 DEEARN CCn1cc(CN2CCCN(c3nc(C)ccc3C#N)CC2)cn1 ZINC000161269128 402380292 /nfs/dbraw/zinc/38/02/92/402380292.db2.gz ZAXMQCQFSJEBLA-UHFFFAOYSA-N 0 0 324.432 2.190 50 30 DEEARN Cc1ccc(C)c(S(=O)(=O)NN=Cc2cccc(O)c2)c1 ZINC000245265690 402453074 /nfs/dbraw/zinc/45/30/74/402453074.db2.gz HADBRCJONHWQDN-UHFFFAOYSA-N 0 0 304.371 2.321 50 30 DEEARN COc1cc(C=NO)cc(I)c1OC ZINC000252637812 402659560 /nfs/dbraw/zinc/65/95/60/402659560.db2.gz XWSRLDIBKGPNKA-UHFFFAOYSA-N 0 0 307.087 2.117 50 30 DEEARN CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1cccnc1)O2 ZINC000252430695 402652970 /nfs/dbraw/zinc/65/29/70/402652970.db2.gz FQCZZNYYISGEBC-VGOVLVCLSA-N 0 0 321.340 2.446 50 30 DEEARN C[C@H]1CCCC[C@H]1NC(=O)CON=Cc1ccc2c(c1)OCO2 ZINC000254841579 402671654 /nfs/dbraw/zinc/67/16/54/402671654.db2.gz WSXRZKAPVWCLIS-GXTWGEPZSA-N 0 0 318.373 2.461 50 30 DEEARN O=C(NCc1noc(C2CC2)n1)[C@@H]1CCCN(C(=O)C2CC2)C1 ZINC000328938754 404179378 /nfs/dbraw/zinc/17/93/78/404179378.db2.gz GUZJGACBRJYSDW-GFCCVEGCSA-N 0 0 318.377 2.052 50 30 DEEARN N#Cc1c[nH]c(C(=O)N2CCC[C@@H](C(=O)c3ccccn3)C2)c1 ZINC000426538255 405367684 /nfs/dbraw/zinc/36/76/84/405367684.db2.gz BPGOXGFTKIJAMY-CYBMUJFWSA-N 0 0 308.341 2.016 50 30 DEEARN C[C@@H](C#N)CN(C)Cn1nc(-c2ccncc2)n(C)c1=S ZINC000048343165 424832541 /nfs/dbraw/zinc/83/25/41/424832541.db2.gz LSUXCJFSODMODF-NSHDSACASA-N 0 0 302.407 2.062 50 30 DEEARN CCc1nnc(CN2CCCN(c3ccc(C#N)cc3)CC2)o1 ZINC000046085927 424819220 /nfs/dbraw/zinc/81/92/20/424819220.db2.gz DNPOAIIAEVPRDP-UHFFFAOYSA-N 0 0 311.389 2.216 50 30 DEEARN N#Cc1ccccc1OCC(=O)Nc1ccc(-n2nccn2)cc1 ZINC000049760068 424836751 /nfs/dbraw/zinc/83/67/51/424836751.db2.gz VEFNAMAQNYKTSC-UHFFFAOYSA-N 0 0 319.324 2.156 50 30 DEEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000102437120 424847694 /nfs/dbraw/zinc/84/76/94/424847694.db2.gz PAQSKZORHLFIQJ-SRXBQZRASA-N 0 0 309.749 2.271 50 30 DEEARN COc1ccccc1C(C)=CC(O)=C(C#N)C(=O)NC(C)C ZINC000102767063 424848119 /nfs/dbraw/zinc/84/81/19/424848119.db2.gz OGMXHRHPCQSNCX-FWLQQBITSA-N 0 0 300.358 2.332 50 30 DEEARN CCOc1ccc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc1 ZINC000103717625 424848720 /nfs/dbraw/zinc/84/87/20/424848720.db2.gz WSNYJVVHLDKEEO-AWEZNQCLSA-N 0 0 309.325 2.441 50 30 DEEARN CC(C)c1noc([C@@H]2CCCN2C(=O)c2ccc(C#N)nc2)n1 ZINC000244601914 424886301 /nfs/dbraw/zinc/88/63/01/424886301.db2.gz DUHVKNDEWDKIMU-ZDUSSCGKSA-N 0 0 311.345 2.437 50 30 DEEARN CCC(=O)N1CCCN(c2cc(C#N)cc([N+](=O)[O-])c2C)CC1 ZINC000069848182 275944970 /nfs/dbraw/zinc/94/49/70/275944970.db2.gz BWDCMLVVFLZNOU-UHFFFAOYSA-N 0 0 316.361 2.224 50 30 DEEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=N ZINC000100631222 275986661 /nfs/dbraw/zinc/98/66/61/275986661.db2.gz HPGPWMPRGADPCF-UHFFFAOYSA-N 0 0 307.357 2.109 50 30 DEEARN CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1 ZINC000096284926 276170367 /nfs/dbraw/zinc/17/03/67/276170367.db2.gz YMYCVXPMSMNWEP-UHFFFAOYSA-N 0 0 310.328 2.139 50 30 DEEARN CO[C@H]1CCC[C@@H](C(=O)N2CC(=O)Nc3ccc(C#N)cc32)C1 ZINC000332254658 277337658 /nfs/dbraw/zinc/33/76/58/277337658.db2.gz DFHXNKQCSBXSDE-OLZOCXBDSA-N 0 0 313.357 2.049 50 30 DEEARN C=CCNC(CCC)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100471690 277855806 /nfs/dbraw/zinc/85/58/06/277855806.db2.gz UOYWHADKLKFZGO-YPDDLIOESA-N 0 0 307.390 2.174 50 30 DEEARN C[C@@H]1CN(S(=O)(=O)CCCCC#N)[C@@H](c2ccccc2)CO1 ZINC000110633291 277908715 /nfs/dbraw/zinc/90/87/15/277908715.db2.gz ZPWDMILUWBUASX-GDBMZVCRSA-N 0 0 322.430 2.472 50 30 DEEARN N#Cc1c(F)cccc1N1CCN(C(=O)N2CCCCC2)CC1 ZINC000022139027 279495593 /nfs/dbraw/zinc/49/55/93/279495593.db2.gz RSKNQRHJQGHUTH-UHFFFAOYSA-N 0 0 316.380 2.425 50 30 DEEARN C[C@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cccn1 ZINC000065487873 289270600 /nfs/dbraw/zinc/27/06/00/289270600.db2.gz ZFWQRHUCGZQQMW-OAHLLOKOSA-N 0 0 323.400 2.055 50 30 DEEARN C[C@@]1(C(=O)Nc2nc3n(c2C#N)CCS3)CC1(Cl)Cl ZINC000076017123 297875089 /nfs/dbraw/zinc/87/50/89/297875089.db2.gz HZMCXBBSVBVTHD-JTQLQIEISA-N 0 0 317.201 2.383 50 30 DEEARN Cc1c2cc(Br)ccc2oc(=O)c1C(=O)NCC#N ZINC000087233645 332029229 /nfs/dbraw/zinc/02/92/29/332029229.db2.gz BKENBGYXOKUBQR-UHFFFAOYSA-N 0 0 321.130 2.117 50 30 DEEARN C#CCOc1ccccc1NC(=O)N[C@H]1CCc2c[nH]nc2C1 ZINC000253431420 334914829 /nfs/dbraw/zinc/91/48/29/334914829.db2.gz RRIQUIURVHPKRV-ZDUSSCGKSA-N 0 0 310.357 2.101 50 30 DEEARN COc1cc(C#N)ccc1CN1CCOC[C@@H]1c1cccn1C ZINC000131665868 337383213 /nfs/dbraw/zinc/38/32/13/337383213.db2.gz YMYVFJJYTZINTN-QGZVFWFLSA-N 0 0 311.385 2.479 50 30 DEEARN C=C(C)COc1cccc(C(=O)NCCOc2nonc2C)c1 ZINC000055282109 518619171 /nfs/dbraw/zinc/61/91/71/518619171.db2.gz AUXHJJCFAIUFHB-UHFFFAOYSA-N 0 0 317.345 2.142 50 30 DEEARN C=C(C)Cn1c(CCNC(=O)CC[C@H](C)O)nc2ccccc21 ZINC000020869070 518638220 /nfs/dbraw/zinc/63/82/20/518638220.db2.gz LSTPWMHMKXTPQC-AWEZNQCLSA-N 0 0 315.417 2.432 50 30 DEEARN C=CCc1ccccc1OC[C@@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000016662259 519146635 /nfs/dbraw/zinc/14/66/35/519146635.db2.gz VHNWBUCAXBKHCL-UXLLHSPISA-N 0 0 305.418 2.264 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccccc1 ZINC000006013091 519807661 /nfs/dbraw/zinc/80/76/61/519807661.db2.gz VFAAHUQHXNZWON-OAGJVSPASA-N 0 0 300.358 2.297 50 30 DEEARN CCOC(=O)C(C)=NNc1ccc(OC)c2occc(=O)c12 ZINC000033312306 520398791 /nfs/dbraw/zinc/39/87/91/520398791.db2.gz WGFPNWUKCZWFFK-SXGWCWSVSA-N 0 0 304.302 2.153 50 30 DEEARN N#CCCCS(=O)(=O)Cc1csc(-c2ccccn2)n1 ZINC000190923877 534619278 /nfs/dbraw/zinc/61/92/78/534619278.db2.gz BVZJTIBOACNDSB-UHFFFAOYSA-N 0 0 307.400 2.424 50 30 DEEARN COc1cc(CC(=O)N[C@@](C)(C#N)C(C)C)cc(OC)c1OC ZINC000032735975 522319195 /nfs/dbraw/zinc/31/91/95/522319195.db2.gz YOSDBMQSCKSDRW-KRWDZBQOSA-N 0 0 320.389 2.309 50 30 DEEARN CC[C@H](C)/N=C1\NC(=O)C(CC(=O)NCc2ccccc2)S1 ZINC000006005175 523820624 /nfs/dbraw/zinc/82/06/24/523820624.db2.gz UDADIIACIUQSDV-AAEUAGOBSA-N 0 0 319.430 2.079 50 30 DEEARN Cc1cscc1CNC(=O)N1CCC[C@H](Cn2ccnn2)C1 ZINC000328588866 534831749 /nfs/dbraw/zinc/83/17/49/534831749.db2.gz XYGIVYJTQNXFQA-ZDUSSCGKSA-N 0 0 319.434 2.474 50 30 DEEARN Oc1ccc(CN=Nc2nncc(-c3ccccc3)n2)cc1O ZINC000004476772 526339753 /nfs/dbraw/zinc/33/97/53/526339753.db2.gz BLIMPWUONVDHKB-RQZCQDPDSA-N 0 0 307.313 2.396 50 30 DEEARN C=CCNc1nnc(SCC(=O)N[C@@](C)(C#N)C2CC2)s1 ZINC000005784601 526683535 /nfs/dbraw/zinc/68/35/35/526683535.db2.gz KNNWZZHBJFMLST-ZDUSSCGKSA-N 0 0 323.447 2.037 50 30 DEEARN C=CCOc1ccccc1C(=O)N1CCC(c2nnc[nH]2)CC1 ZINC000363363940 526923080 /nfs/dbraw/zinc/92/30/80/526923080.db2.gz HNWWWERZNAQFBT-UHFFFAOYSA-N 0 0 312.373 2.389 50 30 DEEARN C#CCn1cc(CNC(=O)c2cnn(C(CC)CC)c2C)cn1 ZINC000408514995 527176903 /nfs/dbraw/zinc/17/69/03/527176903.db2.gz BICFQQVKBSQIGJ-UHFFFAOYSA-N 0 0 313.405 2.312 50 30 DEEARN C#C[C@H](C)NS(=O)(=O)c1cccc(C)c1Br ZINC000193518214 527343520 /nfs/dbraw/zinc/34/35/20/527343520.db2.gz RYZJLUHUAKATNN-VIFPVBQESA-N 0 0 302.193 2.058 50 30 DEEARN C[C@H](CNC(=O)N1CCC(c2c[nH]cn2)CC1)Cn1cccn1 ZINC000328588674 563929709 /nfs/dbraw/zinc/92/97/09/563929709.db2.gz VBZITHLBUWBLJE-CYBMUJFWSA-N 0 0 316.409 2.036 50 30 DEEARN C[C@H]1CC(=O)Nc2ccc(C(=O)NC3(C#N)CCCC3)cc2N1 ZINC000863981935 686602534 /nfs/dbraw/zinc/60/25/34/686602534.db2.gz NKJLIEHURZQACD-NSHDSACASA-N 0 0 312.373 2.395 50 30 DEEARN CO[C@H](CS(=O)(=O)Nc1[nH]c2ccccc2c1C#N)C1CC1 ZINC000585129336 790323412 /nfs/dbraw/zinc/32/34/12/790323412.db2.gz GCBDXDKRMDSMFR-CQSZACIVSA-N 0 0 319.386 2.206 50 30 DEEARN C=C(C)C[C@@H](C)C(=O)Nc1ccc(F)c(S(N)(=O)=O)c1 ZINC000585128775 790323584 /nfs/dbraw/zinc/32/35/84/790323584.db2.gz NFNWHONUFCOGLU-SECBINFHSA-N 0 0 300.355 2.014 50 30 DEEARN CC[C@H](CC#N)NC(=O)c1nnc(-c2c(F)cccc2F)o1 ZINC000585089479 789692027 /nfs/dbraw/zinc/69/20/27/789692027.db2.gz QAVASSSCHOATPC-MRVPVSSYSA-N 0 0 306.272 2.437 50 30 DEEARN C#CCN1CCCN(C(=O)c2cc(-c3ccccc3)no2)CC1 ZINC000585117860 789707835 /nfs/dbraw/zinc/70/78/35/789707835.db2.gz AWLODJWDKWMKQM-UHFFFAOYSA-N 0 0 309.369 2.123 50 30 DEEARN COC(=O)[C@@H](NCc1cccc(C#N)c1)c1cccc(C#N)c1 ZINC000083030201 185211614 /nfs/dbraw/zinc/21/16/14/185211614.db2.gz KGGCJHFFGWJFTF-KRWDZBQOSA-N 0 0 305.337 2.434 50 30 DEEARN COC(=O)[C@H](NCc1cccc(C#N)c1)c1cccc(C#N)c1 ZINC000083030199 185211718 /nfs/dbraw/zinc/21/17/18/185211718.db2.gz KGGCJHFFGWJFTF-QGZVFWFLSA-N 0 0 305.337 2.434 50 30 DEEARN C=CCNC(=O)N1CCC(CO)(Cc2ccc(OC)cc2)CC1 ZINC000082039304 192353086 /nfs/dbraw/zinc/35/30/86/192353086.db2.gz HQKDDQHXBHTHQO-UHFFFAOYSA-N 0 0 318.417 2.208 50 30 DEEARN Cc1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)n1C ZINC000003477885 190617854 /nfs/dbraw/zinc/61/78/54/190617854.db2.gz MAZDTYRUSUSACN-SECBINFHSA-N 0 0 301.375 2.115 50 30 DEEARN C=C(C)CN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1 ZINC000095458727 185370535 /nfs/dbraw/zinc/37/05/35/185370535.db2.gz OCZGDWDPDVZQJR-UHFFFAOYSA-N 0 0 302.359 2.053 50 30 DEEARN CC(C)CN1C[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)CC1=O ZINC000084544226 539396650 /nfs/dbraw/zinc/39/66/50/539396650.db2.gz BCWQZHOXXAAVPM-CHWSQXEVSA-N 0 0 324.384 2.244 50 30 DEEARN C=CCO[C@@H](C)C(=O)N[C@]1(C(=O)OCC)CCc2ccccc21 ZINC000070988946 190928810 /nfs/dbraw/zinc/92/88/10/190928810.db2.gz JCEMPFOKUFHFOY-SCLBCKFNSA-N 0 0 317.385 2.099 50 30 DEEARN C=C(C)CN(Cc1ccccc1)C(=O)[C@H](C)N1CCN(C)CC1 ZINC000279992685 215296525 /nfs/dbraw/zinc/29/65/25/215296525.db2.gz LXIZJNRJUFUIIA-KRWDZBQOSA-N 0 0 315.461 2.227 50 30 DEEARN Cc1cnc([C@H](C)NC(=O)N2CC[C@H](c3nccn3C)C2)o1 ZINC000329457424 539920993 /nfs/dbraw/zinc/92/09/93/539920993.db2.gz QRCPJEVTURZAQO-RYUDHWBXSA-N 0 0 303.366 2.181 50 30 DEEARN COc1cc(C#N)ccc1OCC(=O)Nc1cccc(C#N)c1 ZINC000003374777 181012599 /nfs/dbraw/zinc/01/25/99/181012599.db2.gz OVXRYGLENPJQNZ-UHFFFAOYSA-N 0 0 307.309 2.456 50 30 DEEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000004017140 181063221 /nfs/dbraw/zinc/06/32/21/181063221.db2.gz OHXJXERCMKIBNT-CQSZACIVSA-N 0 0 302.330 2.052 50 30 DEEARN C=CCn1c(C)c(C(C)=O)c(N2CCN(C)CC2)nc1=S ZINC000004270443 181090294 /nfs/dbraw/zinc/09/02/94/181090294.db2.gz PUWMPPJPJDXCFE-UHFFFAOYSA-N 0 0 306.435 2.061 50 30 DEEARN Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000004477466 181112161 /nfs/dbraw/zinc/11/21/61/181112161.db2.gz OYMZXAIJSWTIEJ-GTFFCMHSSA-N 0 0 323.316 2.342 50 30 DEEARN Cc1ccc(C2=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C2)cc1 ZINC000004487012 181113743 /nfs/dbraw/zinc/11/37/43/181113743.db2.gz FEXHTXRDXCDELH-CYBMUJFWSA-N 0 0 311.263 2.096 50 30 DEEARN N#Cc1ccc(N2CCC[C@@H](NC(=O)c3cccnc3)C2)c(F)c1 ZINC000068530888 354817181 /nfs/dbraw/zinc/81/71/81/354817181.db2.gz KJBGJPNWIPPSSK-OAHLLOKOSA-N 0 0 324.359 2.491 50 30 DEEARN C#CC[C@H](OC(=O)c1cc(N2CCNC2=O)ccc1F)C1CC1 ZINC000079024025 355291868 /nfs/dbraw/zinc/29/18/68/355291868.db2.gz VWMZETQBRWYLGK-HNNXBMFYSA-N 0 0 316.332 2.314 50 30 DEEARN Cn1ncnc1NC(=O)c1occc1COc1cccc(C#N)c1 ZINC000084304034 355476222 /nfs/dbraw/zinc/47/62/22/355476222.db2.gz XRLSCXJZCXSHPL-UHFFFAOYSA-N 0 0 323.312 2.111 50 30 DEEARN N#CCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005049959 181196995 /nfs/dbraw/zinc/19/69/95/181196995.db2.gz WRZPUOWNUIKJAW-UHFFFAOYSA-N 0 0 317.326 2.462 50 30 DEEARN C#CCOc1ccccc1[C@H](C)OC(=O)c1ccn(C)c(=O)c1 ZINC000078612893 191896377 /nfs/dbraw/zinc/89/63/77/191896377.db2.gz UNZRNSBJJLSJDT-ZDUSSCGKSA-N 0 0 311.337 2.315 50 30 DEEARN Cn1cnc2c1ncnc2N=NCc1ccc2ccccc2n1 ZINC000005437918 181243013 /nfs/dbraw/zinc/24/30/13/181243013.db2.gz GOCXXMLQUFXKLN-DNTJNYDQSA-N 0 0 303.329 2.358 50 30 DEEARN CN(CC(=O)N1CCC[C@@](C)(C#N)C1)Cc1ccc(F)cc1 ZINC000584891185 357327365 /nfs/dbraw/zinc/32/73/65/357327365.db2.gz SLSHOIYHBUZWEN-KRWDZBQOSA-N 0 0 303.381 2.410 50 30 DEEARN COc1ccc(CC(=O)N2CC(CC#N)C2)cc1OC(F)F ZINC000600098732 359648397 /nfs/dbraw/zinc/64/83/97/359648397.db2.gz HZWJHQCLFPNRJU-UHFFFAOYSA-N 0 0 310.300 2.211 50 30 DEEARN N#Cc1c(NC(=O)COC(=O)C2CCC2)sc2c1CCC2 ZINC000006639236 181364042 /nfs/dbraw/zinc/36/40/42/181364042.db2.gz LMIKROMPNCZKOD-UHFFFAOYSA-N 0 0 304.371 2.390 50 30 DEEARN CC(=O)Nc1ccc2ncn(Cc3cccc(C#N)c3)c(=O)c2c1 ZINC000006662269 181367256 /nfs/dbraw/zinc/36/72/56/181367256.db2.gz XRAUYFSKEIQGRH-UHFFFAOYSA-N 0 0 318.336 2.275 50 30 DEEARN COc1ccc(/C=C\C(=O)C(C(N)=O)=C2SCCS2)cc1 ZINC000006678119 181369327 /nfs/dbraw/zinc/36/93/27/181369327.db2.gz FZYYTVLTELRVJS-DAXSKMNVSA-N 0 0 321.423 2.454 50 30 DEEARN N#Cc1ccc(NCCNC(=O)c2ccc(Cl)cc2)cn1 ZINC000091425853 193054063 /nfs/dbraw/zinc/05/40/63/193054063.db2.gz JDTBSDSBZLYCKD-UHFFFAOYSA-N 0 0 300.749 2.449 50 30 DEEARN COc1ccccc1OC1CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000092078847 193154755 /nfs/dbraw/zinc/15/47/55/193154755.db2.gz DXPSEZIJIQGPAW-UHFFFAOYSA-N 0 0 308.337 2.470 50 30 DEEARN C[C@H](CCN1CCCC1=O)Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000095944317 193453425 /nfs/dbraw/zinc/45/34/25/193453425.db2.gz ZRVJABMBGYPVSQ-LLVKDONJSA-N 0 0 302.334 2.279 50 30 DEEARN C=CCNC(=O)NC(=O)CN1CCCSc2ccccc21 ZINC000007986734 181515833 /nfs/dbraw/zinc/51/58/33/181515833.db2.gz AYHCAWQITCVMFM-UHFFFAOYSA-N 0 0 305.403 2.001 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)COc1ccc2ccc(=O)oc2c1 ZINC000009085205 181600983 /nfs/dbraw/zinc/60/09/83/181600983.db2.gz LMBPPFHYOVICOO-KRWDZBQOSA-N 0 0 314.341 2.226 50 30 DEEARN C#CCNC(=O)NCc1ccc(COCC(F)(F)F)cc1 ZINC000009756845 181639737 /nfs/dbraw/zinc/63/97/37/181639737.db2.gz CXQJPBRCUXEPMP-UHFFFAOYSA-N 0 0 300.280 2.198 50 30 DEEARN C=CCn1c(SCC(=O)OC)nnc1-c1ccc(OC)cc1 ZINC000017054930 182072724 /nfs/dbraw/zinc/07/27/24/182072724.db2.gz IRVSSIVZVMDMMV-UHFFFAOYSA-N 0 0 319.386 2.405 50 30 DEEARN COc1cc(C#N)ccc1OCc1cc(=O)n2ccccc2n1 ZINC000018034635 182090710 /nfs/dbraw/zinc/09/07/10/182090710.db2.gz JRRJIJLSGKWTDG-UHFFFAOYSA-N 0 0 307.309 2.154 50 30 DEEARN Oc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1 ZINC000019419371 182122654 /nfs/dbraw/zinc/12/26/54/182122654.db2.gz ZNLCFUANDRZZHY-CPNJWEJPSA-N 0 0 311.385 2.250 50 30 DEEARN COC(=O)c1cc(-c2ccc(OC)cc2)nc2c(C#N)cnn21 ZINC000020605732 182237131 /nfs/dbraw/zinc/23/71/31/182237131.db2.gz NROZIEKEHQRBFB-UHFFFAOYSA-N 0 0 308.297 2.063 50 30 DEEARN N#Cc1cccc(C(=O)NCc2cccnc2-n2cccn2)c1 ZINC000024791756 182391372 /nfs/dbraw/zinc/39/13/72/182391372.db2.gz DHIIUNHRIRZZOH-UHFFFAOYSA-N 0 0 303.325 2.069 50 30 DEEARN COc1ccc(-c2c(C)nn3c2ncc(C#N)c3N)cc1OC ZINC000100239809 193796842 /nfs/dbraw/zinc/79/68/42/193796842.db2.gz XRACNDLDEFBNBB-UHFFFAOYSA-N 0 0 309.329 2.176 50 30 DEEARN O=C(c1cccc2c1-c1ccccc1/C2=N\O)N1CCOCC1 ZINC000100850140 296255279 /nfs/dbraw/zinc/25/52/79/296255279.db2.gz WRUZWVKNAQOFOL-HTXNQAPBSA-N 0 0 308.337 2.366 50 30 DEEARN CNS(=O)(=O)c1cccc(CNc2cccc(F)c2C#N)c1 ZINC000040520168 183090120 /nfs/dbraw/zinc/09/01/20/183090120.db2.gz PNRKGPGXBJMDSG-UHFFFAOYSA-N 0 0 319.361 2.218 50 30 DEEARN Cc1noc(C)c1CN(C)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000042132995 183233618 /nfs/dbraw/zinc/23/36/18/183233618.db2.gz LYUADHIIOJWQIS-OAHLLOKOSA-N 0 0 315.373 2.035 50 30 DEEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1cccnc1 ZINC000044901063 183453079 /nfs/dbraw/zinc/45/30/79/183453079.db2.gz OGSGZSZPSAJWNB-HNNXBMFYSA-N 0 0 324.340 2.087 50 30 DEEARN C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)[C@@H]1CCCO1 ZINC000044937342 183461135 /nfs/dbraw/zinc/46/11/35/183461135.db2.gz JMEQBCKFNOHZDL-ZANVPECISA-N 0 0 314.794 2.057 50 30 DEEARN O=C1CCCC2=Nc3nnnn3[C@@H](c3ccc(Cl)cc3)C12 ZINC000018195665 296316911 /nfs/dbraw/zinc/31/69/11/296316911.db2.gz LWUGOZCIDPBTHR-ZDUSSCGKSA-N 0 0 301.737 2.349 50 30 DEEARN CCO[C@@H](CC)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000057214433 184029478 /nfs/dbraw/zinc/02/94/78/184029478.db2.gz RDQMRLYSVXTQOM-AWEZNQCLSA-N 0 0 313.361 2.080 50 30 DEEARN CCOc1ccc(-c2nc(C/C(N)=N/O)c(C)o2)cc1OC ZINC000057478075 184040151 /nfs/dbraw/zinc/04/01/51/184040151.db2.gz KHMDRQHHAHPBHG-UHFFFAOYSA-N 0 0 305.334 2.346 50 30 DEEARN N#Cc1ncn(-c2nn3cc(-c4ccc(F)cc4)nc3s2)n1 ZINC000057996814 184066262 /nfs/dbraw/zinc/06/62/62/184066262.db2.gz XXJSXRBXCMQBTD-UHFFFAOYSA-N 0 0 311.305 2.049 50 30 DEEARN C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(=O)NC1CCCC1 ZINC000058151880 184081575 /nfs/dbraw/zinc/08/15/75/184081575.db2.gz QPMSORFYZUEKDV-SNVBAGLBSA-N 0 0 302.334 2.326 50 30 DEEARN CN(C(=O)c1ccc2c(c1)NC(=O)CS2)C1(C#N)CCC1 ZINC000058377826 184109930 /nfs/dbraw/zinc/10/99/30/184109930.db2.gz YKWKEIMKXDASFG-UHFFFAOYSA-N 0 0 301.371 2.249 50 30 DEEARN Cc1noc([C@H]2CCCN(C(=O)NCC#Cc3ccccc3)C2)n1 ZINC000058278983 184098839 /nfs/dbraw/zinc/09/88/39/184098839.db2.gz WCSMMCDMLLLZIO-INIZCTEOSA-N 0 0 324.384 2.319 50 30 DEEARN N#Cc1cnc(SCc2nnc(Cc3ccccc3)o2)nc1N ZINC000058392376 184112092 /nfs/dbraw/zinc/11/20/92/184112092.db2.gz QIPJRARZTNXERU-UHFFFAOYSA-N 0 0 324.369 2.197 50 30 DEEARN COc1ccc(N(CC(=O)N(C)CCC#N)C(C)C)cc1F ZINC000058415680 184115386 /nfs/dbraw/zinc/11/53/86/184115386.db2.gz OZFHRZUKITZWPI-UHFFFAOYSA-N 0 0 307.369 2.421 50 30 DEEARN C=CCN1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC ZINC000061778954 184187325 /nfs/dbraw/zinc/18/73/25/184187325.db2.gz KGXFMLPDQUAYDA-AWEZNQCLSA-N 0 0 305.374 2.352 50 30 DEEARN O=C(C1CC1)N1CCC(N=Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000064305994 184293947 /nfs/dbraw/zinc/29/39/47/184293947.db2.gz GRVITRFYXUXYPZ-UHFFFAOYSA-N 0 0 302.334 2.395 50 30 DEEARN N#Cc1ccc(N2CC[C@H](CNc3ncccc3C#N)C2)nc1 ZINC000065475326 184351753 /nfs/dbraw/zinc/35/17/53/184351753.db2.gz OQNGKFBCYNCUMT-CQSZACIVSA-N 0 0 304.357 2.158 50 30 DEEARN C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(N2CCCC2)nc1 ZINC000154592750 196977985 /nfs/dbraw/zinc/97/79/85/196977985.db2.gz CYHXVRFYFCWEJL-UHFFFAOYSA-N 0 0 316.405 2.045 50 30 DEEARN COCc1cccc(CNC(=O)C#Cc2ccc3c(c2)OCO3)c1 ZINC000136171385 257239718 /nfs/dbraw/zinc/23/97/18/257239718.db2.gz SLJUXXGMRJHXPS-UHFFFAOYSA-N 0 0 323.348 2.230 50 30 DEEARN COc1cc(-c2noc(Cn3cnc(C#N)c3C#N)n2)ccc1C ZINC000125997026 195801213 /nfs/dbraw/zinc/80/12/13/195801213.db2.gz WPHIJZFWNVMFCW-UHFFFAOYSA-N 0 0 320.312 2.042 50 30 DEEARN N#Cc1nccnc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 ZINC000685940340 542767969 /nfs/dbraw/zinc/76/79/69/542767969.db2.gz FFCJLOQHMIRZNV-SJCJKPOMSA-N 0 0 322.372 2.167 50 30 DEEARN CCOC(=O)c1c(C)oc2c1C(=O)C(=O)C(Br)=C2 ZINC000002922029 401720092 /nfs/dbraw/zinc/72/00/92/401720092.db2.gz IPSPIVLSTCBONX-UHFFFAOYSA-N 0 0 313.103 2.266 50 30 DEEARN COc1cccc(C=C2SC(=S)NC2=O)c1OCC#N ZINC000002910320 401720444 /nfs/dbraw/zinc/72/04/44/401720444.db2.gz UFRRMTWZHREDIA-JXMROGBWSA-N 0 0 306.368 2.086 50 30 DEEARN Cc1cc(Cl)ccc1OCC(=O)ONC(=N)c1cccnc1 ZINC000004192139 401725604 /nfs/dbraw/zinc/72/56/04/401725604.db2.gz CHXPGHRKXXTMSW-UHFFFAOYSA-N 0 0 319.748 2.286 50 30 DEEARN COc1cc(/C=C/C(=O)c2cnn(C)c2)cc(OC)c1OC ZINC000006925506 401734514 /nfs/dbraw/zinc/73/45/14/401734514.db2.gz TUYHJHQXOQDIHO-AATRIKPKSA-N 0 0 302.330 2.342 50 30 DEEARN N#Cc1ccsc1N1CC[C@H](Sc2nncs2)C1=O ZINC000075107600 401749218 /nfs/dbraw/zinc/74/92/18/401749218.db2.gz ANMHEBCAURUUMD-QMMMGPOBSA-N 0 0 308.413 2.369 50 30 DEEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/n2cnnc2)o1 ZINC000000275841 401693241 /nfs/dbraw/zinc/69/32/41/401693241.db2.gz JHGNNYRHKLODKN-REZTVBANSA-N 0 0 313.273 2.337 50 30 DEEARN Cc1ccc(C(=O)Oc2ccccc2/C=N/NC(N)=S)cc1 ZINC000000478864 401699287 /nfs/dbraw/zinc/69/92/87/401699287.db2.gz BAHDSPYPPZOUPL-VCHYOVAHSA-N 0 0 313.382 2.381 50 30 DEEARN C=CCn1nnnc1SCC(=O)Nc1ccccc1Cl ZINC000008021409 401747239 /nfs/dbraw/zinc/74/72/39/401747239.db2.gz UGYHUNHRKHABCE-UHFFFAOYSA-N 0 0 309.782 2.243 50 30 DEEARN Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)NCc1ccco1 ZINC000072292156 401707380 /nfs/dbraw/zinc/70/73/80/401707380.db2.gz KCFSBIJOZDULCC-UHFFFAOYSA-N 0 0 321.340 2.035 50 30 DEEARN O=C1CSC(=S)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001714146 401710517 /nfs/dbraw/zinc/71/05/17/401710517.db2.gz UMJYWCAHEYFAMO-UUILKARUSA-N 0 0 315.763 2.442 50 30 in-vitro DEEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 ZINC000001812785 401711125 /nfs/dbraw/zinc/71/11/25/401711125.db2.gz FNTCWPJIMZGGJG-INIZCTEOSA-N 0 0 324.336 2.272 50 30 biogenic DEEARN Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(N(C)C)cc1 ZINC000002262593 401712836 /nfs/dbraw/zinc/71/28/36/401712836.db2.gz JAYUSTQMGFNPRF-VCHYOVAHSA-N 0 0 315.446 2.327 50 30 DEEARN C=CCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1 ZINC000002322075 401713065 /nfs/dbraw/zinc/71/30/65/401713065.db2.gz QZGNNZWLTJDKRG-UHFFFAOYSA-N 0 0 303.343 2.283 50 30 DEEARN Cc1c(C#N)c(NC(=O)COc2ccccc2)sc1C(N)=O ZINC000002762781 401717693 /nfs/dbraw/zinc/71/76/93/401717693.db2.gz RDJVVXUJJDCZGF-UHFFFAOYSA-N 0 0 315.354 2.045 50 30 DEEARN N#Cc1c2c(sc1NC(=O)c1n[nH]cc1[N+](=O)[O-])CCCC2 ZINC000013959788 401805626 /nfs/dbraw/zinc/80/56/26/401805626.db2.gz ZVLGKBNSHHAZPE-UHFFFAOYSA-N 0 0 317.330 2.382 50 30 DEEARN N#Cc1ncn(CC(=O)Nc2ccc(N3CCCCCC3)cc2)n1 ZINC000014144255 401807575 /nfs/dbraw/zinc/80/75/75/401807575.db2.gz CRCDNXDVLCBSIC-UHFFFAOYSA-N 0 0 324.388 2.169 50 30 DEEARN C[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1)c1ccncc1 ZINC000009112424 401759200 /nfs/dbraw/zinc/75/92/00/401759200.db2.gz PNOBUKJLJBZXDW-GFCCVEGCSA-N 0 0 301.371 2.134 50 30 DEEARN C[C@H](NC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccn1 ZINC000009339150 401761455 /nfs/dbraw/zinc/76/14/55/401761455.db2.gz VHCPNFPXVOWDRQ-LBPRGKRZSA-N 0 0 308.341 2.425 50 30 DEEARN COc1ccccc1[C@@H](C#N)NC(=O)c1cccc2c1OCCO2 ZINC000078727168 401863709 /nfs/dbraw/zinc/86/37/09/401863709.db2.gz NVCVJNRFLTUYJL-CQSZACIVSA-N 0 0 324.336 2.461 50 30 DEEARN CCCNC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N ZINC000032775980 401882808 /nfs/dbraw/zinc/88/28/08/401882808.db2.gz QGRWPOOTBVRKQI-LLVKDONJSA-N 0 0 305.403 2.471 50 30 DEEARN N#Cc1c(Cl)nsc1N1CCN(Cc2cccnc2)CC1 ZINC000044944608 401951143 /nfs/dbraw/zinc/95/11/43/401951143.db2.gz AVRBDSJXZZYWBQ-UHFFFAOYSA-N 0 0 319.821 2.385 50 30 DEEARN N#Cc1cccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000045296167 401956130 /nfs/dbraw/zinc/95/61/30/401956130.db2.gz WTSQEUSNSZWRRH-UHFFFAOYSA-N 0 0 317.322 2.097 50 30 DEEARN C=CCN(CC(=O)OCC)C(=O)Cc1cn(C)c2ccccc12 ZINC000095385714 402031076 /nfs/dbraw/zinc/03/10/76/402031076.db2.gz JGLCBEMMSIOXOD-UHFFFAOYSA-N 0 0 314.385 2.299 50 30 DEEARN COc1cccc(OC)c1CC(=O)N[C@H](C#N)Cc1ccccc1 ZINC000095410548 402031761 /nfs/dbraw/zinc/03/17/61/402031761.db2.gz FAKIGUMJFRCHHW-HNNXBMFYSA-N 0 0 324.380 2.497 50 30 DEEARN COC(=O)C[C@@H]1CSCCN1Cc1ccc(F)c(C#N)c1 ZINC000095966694 402037854 /nfs/dbraw/zinc/03/78/54/402037854.db2.gz YIERWOWVCJWRHD-CYBMUJFWSA-N 0 0 308.378 2.178 50 30 DEEARN C#CCCCCC(=O)Nc1ccc(OCC(=O)NCC)cc1 ZINC000095983782 402041886 /nfs/dbraw/zinc/04/18/86/402041886.db2.gz RVVDLBYQNMRKHD-UHFFFAOYSA-N 0 0 302.374 2.334 50 30 DEEARN N#Cc1ccc(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)nc1 ZINC000096004824 402046012 /nfs/dbraw/zinc/04/60/12/402046012.db2.gz KVCPGVCETVQFOZ-UHFFFAOYSA-N 0 0 322.303 2.054 50 30 DEEARN CC(C)Oc1ccccc1Cn1cc([N+](=O)[O-])cc(C#N)c1=O ZINC000054915447 402073429 /nfs/dbraw/zinc/07/34/29/402073429.db2.gz USTAXEOZEHGQKK-UHFFFAOYSA-N 0 0 313.313 2.464 50 30 DEEARN C=CCNc1ccccc1C(=O)N(C[C@@H]1CCC(=O)N1)C(C)C ZINC000055270854 402078651 /nfs/dbraw/zinc/07/86/51/402078651.db2.gz LYDFRAYCAPBURS-AWEZNQCLSA-N 0 0 315.417 2.414 50 30 DEEARN C[C@@H](Oc1cccc(Cl)c1)C(=O)NC1(C#N)CCOCC1 ZINC000096406421 402078855 /nfs/dbraw/zinc/07/88/55/402078855.db2.gz GXZWFODPBMZIKZ-LLVKDONJSA-N 0 0 308.765 2.296 50 30 DEEARN N#Cc1cc(N2CCC[C@H](N3CCNC3=O)C2)nc2ccccc12 ZINC000096412856 402080374 /nfs/dbraw/zinc/08/03/74/402080374.db2.gz BUKAXAVEWFHPIR-AWEZNQCLSA-N 0 0 321.384 2.100 50 30 DEEARN CN(CCC#N)S(=O)(=O)N[C@H]1CCC[C@@H]1Cc1ccccc1 ZINC000096415041 402080790 /nfs/dbraw/zinc/08/07/90/402080790.db2.gz IRHKVUMPFSXYFP-CVEARBPZSA-N 0 0 321.446 2.078 50 30 DEEARN CCc1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)o1 ZINC000055742226 402085802 /nfs/dbraw/zinc/08/58/02/402085802.db2.gz BEXZMNDKXOQPLJ-UHFFFAOYSA-N 0 0 324.384 2.461 50 30 DEEARN N#CCCCS(=O)(=O)N1CCN(CC2CC2)c2ccccc21 ZINC000096444322 402088171 /nfs/dbraw/zinc/08/81/71/402088171.db2.gz JJJXHOFIVWFDDL-UHFFFAOYSA-N 0 0 319.430 2.357 50 30 DEEARN CC[C@H](C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000096503085 402097841 /nfs/dbraw/zinc/09/78/41/402097841.db2.gz BASQUHIGPYFUEA-ZCFIWIBFSA-N 0 0 308.190 2.156 50 30 DEEARN N#Cc1cccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1 ZINC000058158169 402098935 /nfs/dbraw/zinc/09/89/35/402098935.db2.gz AVVXFYRDTLGLDM-UHFFFAOYSA-N 0 0 308.293 2.151 50 30 DEEARN CS(=O)(=O)C[C@H](NCc1ccc(C#N)cc1)c1ccccc1 ZINC000097033651 402100424 /nfs/dbraw/zinc/10/04/24/402100424.db2.gz BDFQRNTXQFACRR-KRWDZBQOSA-N 0 0 314.410 2.434 50 30 DEEARN N#Cc1ccc(C(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)nc1 ZINC000097232633 402118930 /nfs/dbraw/zinc/11/89/30/402118930.db2.gz XZZBUVXZJAJHCF-AWEZNQCLSA-N 0 0 319.723 2.209 50 30 DEEARN Cc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N/NC(N)=S ZINC000100096716 402139605 /nfs/dbraw/zinc/13/96/05/402139605.db2.gz MONSYBFITAJFFQ-LDADJPATSA-N 0 0 314.414 2.074 50 30 DEEARN CN(CC(C)(CO)CO)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000097379213 402123896 /nfs/dbraw/zinc/12/38/96/402123896.db2.gz MYNXUIZNJYDMJU-UHFFFAOYSA-N 0 0 302.296 2.004 50 30 DEEARN COc1cc([C@H](C#N)NC(=O)[C@@H]2C[C@@H]2C)cc(OC)c1OC ZINC000067701388 402168547 /nfs/dbraw/zinc/16/85/47/402168547.db2.gz WIDSDGFNWIJTDF-WCQGTBRESA-N 0 0 304.346 2.049 50 30 DEEARN C[C@H](CC#N)NC(=O)c1cnn2c1nccc2-c1ccccc1 ZINC000069900244 402250365 /nfs/dbraw/zinc/25/03/65/402250365.db2.gz MOGGOPLURXJGQQ-GFCCVEGCSA-N 0 0 305.341 2.428 50 30 DEEARN CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3C)[C@@]21C#N ZINC000104755925 402204712 /nfs/dbraw/zinc/20/47/12/402204712.db2.gz ZRYQSMSNNDYECM-PVAVHDDUSA-N 0 0 324.384 2.210 50 30 DEEARN C#CCN(Cc1ccco1)C(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C ZINC000230137470 402347874 /nfs/dbraw/zinc/34/78/74/402347874.db2.gz MDXVPMTXCYLYCQ-RBSFLKMASA-N 0 0 302.374 2.238 50 30 DEEARN C[C@H](NC(=O)c1ccc(C#N)nc1)c1nncn1C1CCCC1 ZINC000244874440 402451326 /nfs/dbraw/zinc/45/13/26/402451326.db2.gz XBHGEGLROSWLHJ-NSHDSACASA-N 0 0 310.361 2.151 50 30 DEEARN N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@H](c2nnc[nH]2)C1 ZINC000241132933 402443111 /nfs/dbraw/zinc/44/31/11/402443111.db2.gz JNHHVZXUPALVLU-JTQLQIEISA-N 0 0 322.294 2.474 50 30 DEEARN CC(C)[C@H](NC(=O)Cc1ccc(OCC#N)cc1)c1ncon1 ZINC000170617806 402507780 /nfs/dbraw/zinc/50/77/80/402507780.db2.gz HIDBFAZJHZXFQA-HNNXBMFYSA-N 0 0 314.345 2.028 50 30 DEEARN CNC(=S)NN=Cc1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000252626060 402659364 /nfs/dbraw/zinc/65/93/64/402659364.db2.gz QVMJZHAGLOLMDR-UHFFFAOYSA-N 0 0 307.162 2.329 50 30 DEEARN Cc1onc(CC(=O)N2CCC(Cc3cccnc3)CC2)c1C#N ZINC000332259303 403531754 /nfs/dbraw/zinc/53/17/54/403531754.db2.gz GAKMMNCKWYXMRL-UHFFFAOYSA-N 0 0 324.384 2.274 50 30 DEEARN O=C(NCCc1ccc2[nH]ccc2c1)C1CCS(=O)(=O)CC1 ZINC000328709178 404137120 /nfs/dbraw/zinc/13/71/20/404137120.db2.gz MLRGIADUZVWJJK-UHFFFAOYSA-N 0 0 320.414 2.492 50 30 DEEARN O=C(CC1=C(c2ccccc2)CCC1=O)NCCc1ncc[nH]1 ZINC000426402185 405357608 /nfs/dbraw/zinc/35/76/08/405357608.db2.gz ZYZKLLRWOVAJRX-UHFFFAOYSA-N 0 0 309.369 2.275 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000131619076 196184184 /nfs/dbraw/zinc/18/41/84/196184184.db2.gz GPTVXZLATFXHLV-LSDHHAIUSA-N 0 0 322.453 2.072 50 30 DEEARN Cc1ccc2cccc(NC(=O)C(=O)N(C)[C@@H](C)CC#N)c2n1 ZINC000131969600 196215633 /nfs/dbraw/zinc/21/56/33/196215633.db2.gz TVNVQWVUXSEXHD-LBPRGKRZSA-N 0 0 310.357 2.242 50 30 DEEARN Cc1ccc(S(=O)(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000254762331 225251024 /nfs/dbraw/zinc/25/10/24/225251024.db2.gz OOOLPNHDHGDYPS-UHFFFAOYSA-N 0 0 319.342 2.216 50 30 DEEARN COCC1(c2noc(C3(C#N)CCOCC3)n2)CCCCC1 ZINC000331681837 226090014 /nfs/dbraw/zinc/09/00/14/226090014.db2.gz QBEULHSTKWLQHR-UHFFFAOYSA-N 0 0 305.378 2.490 50 30 DEEARN CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccncc1)O2 ZINC000136120330 287441876 /nfs/dbraw/zinc/44/18/76/287441876.db2.gz UJWZFMUVSLNJLA-OUENDJJVSA-N 0 0 321.340 2.446 50 30 DEEARN CC(C)CNC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000044974704 424815287 /nfs/dbraw/zinc/81/52/87/424815287.db2.gz GVZJBFWMDPXPMG-CYBMUJFWSA-N 0 0 306.435 2.296 50 30 DEEARN C=CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000101152642 424846597 /nfs/dbraw/zinc/84/65/97/424846597.db2.gz UFPWIUXATLLRJR-BAAYTWLHSA-N 0 0 317.341 2.174 50 30 DEEARN COc1cccc(NC(=O)[C@H](C#N)C(=O)CC[C@@H]2CCCO2)c1 ZINC000103503709 424848527 /nfs/dbraw/zinc/84/85/27/424848527.db2.gz NGWNQDDJIDPUPA-DZGCQCFKSA-N 0 0 316.357 2.302 50 30 DEEARN COC(=O)[C@H](c1cccc(C#N)c1)N1CC[C@@H](CSC)C1 ZINC000107359694 424850288 /nfs/dbraw/zinc/85/02/88/424850288.db2.gz QYVCJTWLVULNCC-HIFRSBDPSA-N 0 0 304.415 2.457 50 30 DEEARN CC[C@H](C)n1nc([NH+]=C([O-])N[C@@H]2CCc3c[nH]nc3C2)cc1C ZINC000329173807 424903701 /nfs/dbraw/zinc/90/37/01/424903701.db2.gz ASBBKDPDZWGJOL-GXFFZTMASA-N 0 0 316.409 2.769 50 30 DEEARN CNC(=O)[C@H]1CCCN1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000072312073 277012985 /nfs/dbraw/zinc/01/29/85/277012985.db2.gz FMXDQPPEWOFHRY-CQSZACIVSA-N 0 0 310.319 2.267 50 30 DEEARN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCO[C@@]2(CCSC2)C1 ZINC000253421406 277807695 /nfs/dbraw/zinc/80/76/95/277807695.db2.gz VNODTRHLNMZULQ-KQTLUZQSSA-N 0 0 311.447 2.139 50 30 DEEARN Cn1nc(NC(=O)OC(C)(C)C)c(Br)c1C#N ZINC000306145213 279398631 /nfs/dbraw/zinc/39/86/31/279398631.db2.gz MJJZIHMUUSWSPI-UHFFFAOYSA-N 0 0 301.144 2.401 50 30 DEEARN Cc1ccc(Cc2nnc(NC(=O)C3=COCCO3)o2)cc1 ZINC000035588340 301594984 /nfs/dbraw/zinc/59/49/84/301594984.db2.gz DENPBQVPOXKSLH-UHFFFAOYSA-N 0 0 301.302 2.445 50 30 DEEARN Cc1ccc(S(=O)(=O)O[C@@H]2CCCC3(C2)OCCO3)cc1 ZINC000003132321 301698475 /nfs/dbraw/zinc/69/84/75/301698475.db2.gz MEJQDAHLHDXDEV-CYBMUJFWSA-N 0 0 312.387 2.386 50 30 DEEARN C=CCN1CCN(C(=O)NCc2c(C)nn(C(C)C)c2C)CC1 ZINC000534587901 334292923 /nfs/dbraw/zinc/29/29/23/334292923.db2.gz WZTHJEMJHYEHFJ-UHFFFAOYSA-N 0 0 319.453 2.094 50 30 DEEARN C#CCOc1ccc(CCNC(=O)NCc2cccnc2)cc1 ZINC000065621508 518324666 /nfs/dbraw/zinc/32/46/66/518324666.db2.gz USVPTZFWDDYTKY-UHFFFAOYSA-N 0 0 309.369 2.136 50 30 DEEARN C#Cc1cccc(N(CC(=O)N2CCOCC2)Cc2ccco2)c1 ZINC000069588511 518360834 /nfs/dbraw/zinc/36/08/34/518360834.db2.gz BASUBEAQJREPNZ-UHFFFAOYSA-N 0 0 324.380 2.126 50 30 DEEARN C=CCN(CC=C)CC(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000032928689 518768580 /nfs/dbraw/zinc/76/85/80/518768580.db2.gz YLIGQWDMGNAODV-UHFFFAOYSA-N 0 0 313.401 2.426 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(CC)cc2)CC1 ZINC000020192665 518863285 /nfs/dbraw/zinc/86/32/85/518863285.db2.gz XEAJUMWQPXQRCE-HNNXBMFYSA-N 0 0 302.418 2.347 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](CC)Oc2ccc(F)cc2)CC1 ZINC000020572956 518864206 /nfs/dbraw/zinc/86/42/06/518864206.db2.gz OOPNSHVLRFAJEH-INIZCTEOSA-N 0 0 306.381 2.313 50 30 DEEARN C=CCNC(=O)C1(NC(=O)CCc2ccncc2)CCCCC1 ZINC000069777248 518882862 /nfs/dbraw/zinc/88/28/62/518882862.db2.gz WUJPQIZZBUYQGJ-UHFFFAOYSA-N 0 0 315.417 2.136 50 30 DEEARN C=CCn1c(Cc2ccccc2)nnc1S[C@H]1COC(=O)C1 ZINC000040545851 519192130 /nfs/dbraw/zinc/19/21/30/519192130.db2.gz SOANWJBJLCHCFI-CYBMUJFWSA-N 0 0 315.398 2.463 50 30 DEEARN CC(=O)Nc1cc(NCC(=O)N[C@](C)(C#N)C2CC2)ccc1C ZINC000055859729 519706511 /nfs/dbraw/zinc/70/65/11/519706511.db2.gz GTESTZIPBAMSFN-QGZVFWFLSA-N 0 0 314.389 2.174 50 30 DEEARN COCc1cc(C)nc(N=NCc2ccc([N+](=O)[O-])o2)c1C#N ZINC000036174035 522917967 /nfs/dbraw/zinc/91/79/67/522917967.db2.gz XBMBWNNJLIDRLX-FRKPEAEDSA-N 0 0 315.289 2.355 50 30 DEEARN COc1ccc(-c2cnnc(N=NCc3ccncc3)n2)cc1 ZINC000004351325 523156732 /nfs/dbraw/zinc/15/67/32/523156732.db2.gz AQOHVQMOTUVOAM-VCHYOVAHSA-N 0 0 306.329 2.388 50 30 DEEARN Cc1cc(C)c(C#N)c(N2CCN(c3cc(C4CC4)[nH]n3)CC2)n1 ZINC000189198218 524216705 /nfs/dbraw/zinc/21/67/05/524216705.db2.gz IXKNLGCQPYMEHH-UHFFFAOYSA-N 0 0 322.416 2.497 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102801795 534793805 /nfs/dbraw/zinc/79/38/05/534793805.db2.gz DKOPNYSHOIIYHL-MRPLLJTBSA-N 0 0 324.292 2.304 50 30 DEEARN Cc1nn(CC(F)(F)F)cc1C(=O)N[C@@H](C#N)C(C)(C)C ZINC000268643215 534864998 /nfs/dbraw/zinc/86/49/98/534864998.db2.gz HWSUCVXBVHLTNF-JTQLQIEISA-N 0 0 302.300 2.422 50 30 DEEARN C=CC[C@@H]1N(C(=O)CCCN2C(=O)CNC2=O)CCCC1(C)C ZINC000330958137 527115043 /nfs/dbraw/zinc/11/50/43/527115043.db2.gz IJECBGYNLCDKLH-ZDUSSCGKSA-N 0 0 321.421 2.116 50 30 DEEARN CCOc1ccc(NN=C2C(N)=NN(c3ccccc3)C2=O)cc1 ZINC000100295846 528481084 /nfs/dbraw/zinc/48/10/84/528481084.db2.gz YVGAGFXNXZEIAS-HMMYKYKNSA-N 0 0 323.356 2.172 50 30 DEEARN CC(C)Cc1nnc(NC(=O)CN(C)[C@@H]2CC[C@@H](C#N)C2)s1 ZINC000330466428 528675643 /nfs/dbraw/zinc/67/56/43/528675643.db2.gz WTVXQJZSMJLJHR-VXGBXAGGSA-N 0 0 321.450 2.299 50 30 DEEARN CCC1(CC)[C@H](NC(=O)[C@]2(C#N)[C@@H](C#N)C2(C)C)C[C@@H]1OC ZINC000888099454 635547671 /nfs/dbraw/zinc/54/76/71/635547671.db2.gz KOHJHMKBIXRMCC-LKQDWFRTSA-N 0 0 303.406 2.386 50 30 DEEARN Cc1ccc(S(=O)(=O)N/N=C2\CC3(O)CCC2(C)CC3)cc1 ZINC000000245998 683830396 /nfs/dbraw/zinc/83/03/96/683830396.db2.gz GUDBQMJCKHKAFU-SAPNQHFASA-N 0 0 322.430 2.344 50 30 DEEARN CCOC(=O)[C@]1(C#N)C2(CCCCCC2)[C@]1(C#N)C(=O)OCC ZINC000000185502 683830413 /nfs/dbraw/zinc/83/04/13/683830413.db2.gz FPWCLLYWQSSIHM-CALCHBBNSA-N 0 0 318.373 2.487 50 30 DEEARN NC(=NOCc1c(F)cccc1Br)[C@@H]1CCOC1 ZINC000092896973 684046289 /nfs/dbraw/zinc/04/62/89/684046289.db2.gz SYPXQEGFVXNZIG-MRVPVSSYSA-N 0 0 317.158 2.414 50 30 DEEARN COc1cc(C=NOCC(N)=O)ccc1OCc1ccccc1 ZINC000254573040 685197917 /nfs/dbraw/zinc/19/79/17/685197917.db2.gz YMWBGUZKJFJAGJ-UHFFFAOYSA-N 0 0 314.341 2.110 50 30 DEEARN C[C@H](NC(=O)CNc1ccc(C#N)cc1)c1cc2n(n1)CCCC2 ZINC000585126712 790320972 /nfs/dbraw/zinc/32/09/72/790320972.db2.gz GQBPUKJXNSLUBM-ZDUSSCGKSA-N 0 0 323.400 2.380 50 30 DEEARN Nc1c2cnccc2sc1C(=O)C1=C[C@@H]2OCCO[C@H]2C=C1 ZINC000675030481 778340313 /nfs/dbraw/zinc/34/03/13/778340313.db2.gz ZGDBNEUVWCUCHX-RYUDHWBXSA-N 0 0 314.366 2.341 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@H](c3ccnn3C)C2)N=N1 ZINC000952882510 792797035 /nfs/dbraw/zinc/79/70/35/792797035.db2.gz UXWASVNPMIOOIC-AWEZNQCLSA-N 0 0 313.405 2.482 50 30 DEEARN Cc1ccc2[nH]c(CN(C)C(=O)c3ccc(C#N)nc3)nc2c1 ZINC000952980472 792847652 /nfs/dbraw/zinc/84/76/52/792847652.db2.gz LAUDPCLEJJYBTB-UHFFFAOYSA-N 0 0 305.341 2.410 50 30 DEEARN Cc1nn(C)c2c1C[C@H](Nc1ncc(C#N)cc1Cl)CN2 ZINC000952992931 792855151 /nfs/dbraw/zinc/85/51/51/792855151.db2.gz LTGVTNCSYWCLGM-JTQLQIEISA-N 0 0 302.769 2.097 50 30 DEEARN N#Cc1cccc(CNc2ccc(C(=O)N3CCOCC3)cn2)c1 ZINC001529125633 1070871197 /nfs/dbraw/zinc/87/11/97/1070871197.db2.gz TUZHCYAIUPUOQI-UHFFFAOYSA-N 0 0 322.368 2.038 50 30 DEEARN Cc1cc(C)n(C[C@H]2CN(c3snc(C)c3C#N)CCO2)n1 ZINC000328810711 231354220 /nfs/dbraw/zinc/35/42/20/231354220.db2.gz MPDMIOHHEOBAJM-CYBMUJFWSA-N 0 0 317.418 2.042 50 30 DEEARN N#C[C@@H](NC(=O)c1ncn(-c2ccccc2)n1)C1CCCCC1 ZINC000092364087 185314152 /nfs/dbraw/zinc/31/41/52/185314152.db2.gz JBKRQBMXILAHFS-OAHLLOKOSA-N 0 0 309.373 2.470 50 30 DEEARN N#C[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@@H]1CCOC1 ZINC000095403499 185355212 /nfs/dbraw/zinc/35/52/12/185355212.db2.gz YAHGUALFCUWSCP-SNPRPXQTSA-N 0 0 302.399 2.062 50 30 DEEARN Cn1cc(Cl)cc1CNC(=O)C#Cc1ccc2c(c1)OCO2 ZINC000095417052 185359371 /nfs/dbraw/zinc/35/93/71/185359371.db2.gz PMSZWBWPEKBCNE-UHFFFAOYSA-N 0 0 316.744 2.075 50 30 DEEARN COC(=O)[C@H]1CCc2c(cnn2Cc2ccc(F)cc2C#N)C1 ZINC000095458734 185370496 /nfs/dbraw/zinc/37/04/96/185370496.db2.gz XJOAULLCBFAVTG-NSHDSACASA-N 0 0 313.332 2.220 50 30 DEEARN CCN(CC)c1oc(/C=C2/SC(=S)N(C)C2=O)nc1C#N ZINC000027025552 190653728 /nfs/dbraw/zinc/65/37/28/190653728.db2.gz MKQZMEBUKHZSLQ-RMKNXTFCSA-N 0 0 322.415 2.223 50 30 DEEARN CCCc1cc(NC(=O)COc2ccc(C#N)cc2OC)n[nH]1 ZINC000072277536 191098311 /nfs/dbraw/zinc/09/83/11/191098311.db2.gz FLOBSWAEJWVEMB-UHFFFAOYSA-N 0 0 314.345 2.260 50 30 DEEARN C=CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000444125 180793263 /nfs/dbraw/zinc/79/32/63/180793263.db2.gz IKDNVSPPMADBKB-CYBMUJFWSA-N 0 0 302.286 2.065 50 30 DEEARN Cc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000000500338 180808259 /nfs/dbraw/zinc/80/82/59/180808259.db2.gz VMABUNVMWSSEQB-LICLKQGHSA-N 0 0 308.297 2.495 50 30 DEEARN COC(=O)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 ZINC000003316167 181004362 /nfs/dbraw/zinc/00/43/62/181004362.db2.gz KHKJZUZXORZWLI-UHFFFAOYSA-N 0 0 308.337 2.190 50 30 DEEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000004113625 181075368 /nfs/dbraw/zinc/07/53/68/181075368.db2.gz MGWQCNIEWXXNLS-OAHLLOKOSA-N 0 0 316.357 2.442 50 30 DEEARN NC(=CC(=O)Nc1ccc(F)cc1)NOC(=O)c1cccs1 ZINC000004300245 181094361 /nfs/dbraw/zinc/09/43/61/181094361.db2.gz NYONEBMSCYPROQ-UHFFFAOYSA-N 0 0 321.333 2.345 50 30 DEEARN CCOC(=O)c1c(C)[nH]nc1N=NCc1ccc(OC)cc1 ZINC000004336908 181099344 /nfs/dbraw/zinc/09/93/44/181099344.db2.gz RAGRMJMTNYFOEM-CXUHLZMHSA-N 0 0 302.334 2.349 50 30 DEEARN NC(COc1ccccc1)=NOCc1ccc2c(c1)OCCO2 ZINC000065947684 354695882 /nfs/dbraw/zinc/69/58/82/354695882.db2.gz QYFRKSIBCLHCFD-UHFFFAOYSA-N 0 0 314.341 2.326 50 30 DEEARN Cc1cc(=O)n(Cc2cccc(C#N)c2)c(N2CCCCC2)n1 ZINC000065307428 354682510 /nfs/dbraw/zinc/68/25/10/354682510.db2.gz VPUXXWQNWOKVLP-UHFFFAOYSA-N 0 0 308.385 2.462 50 30 DEEARN N#Cc1cc(NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)ccc1F ZINC000078479157 191868921 /nfs/dbraw/zinc/86/89/21/191868921.db2.gz IYGNBSAADJHHEK-GFCCVEGCSA-N 0 0 315.348 2.284 50 30 DEEARN Cc1cc(C)c(C#N)c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)n1 ZINC000005643437 181267507 /nfs/dbraw/zinc/26/75/07/181267507.db2.gz PQBLWZIUTKQTDR-STQMWFEESA-N 0 0 319.430 2.298 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000005819161 181286866 /nfs/dbraw/zinc/28/68/66/181286866.db2.gz DKMFOJFGCHJTRA-AWEZNQCLSA-N 0 0 324.292 2.461 50 30 DEEARN N#Cc1cccc(N2CCC3(CC2)Nc2ccccc2NC3=O)n1 ZINC000082135028 283207722 /nfs/dbraw/zinc/20/77/22/283207722.db2.gz UPFYFLBNBCCEKW-UHFFFAOYSA-N 0 0 319.368 2.356 50 30 DEEARN C=CCCS(=O)(=O)NCCn1cncc1-c1ccccc1 ZINC000585137326 357337971 /nfs/dbraw/zinc/33/79/71/357337971.db2.gz SLJRQHKDSJFXEC-UHFFFAOYSA-N 0 0 305.403 2.046 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)C(=O)C(=O)c1cnn(CC)c1 ZINC000089305701 192763807 /nfs/dbraw/zinc/76/38/07/192763807.db2.gz YXTWRCCFKIKTNO-UHFFFAOYSA-N 0 0 309.369 2.056 50 30 DEEARN CN(CCCc1[nH]nc(N)c1C#N)c1nnc(C(C)(C)C)s1 ZINC000089761550 192860553 /nfs/dbraw/zinc/86/05/53/192860553.db2.gz JLIFNDKWLWHVHL-UHFFFAOYSA-N 0 0 319.438 2.082 50 30 DEEARN CC(=O)Nc1ccc(C=NN=C2C(=O)Nc3ccccc32)cc1 ZINC000606346879 360997911 /nfs/dbraw/zinc/99/79/11/360997911.db2.gz RSSBVUOBTHEWPB-UHFFFAOYSA-N 0 0 306.325 2.420 50 30 DEEARN N#Cc1nc(-c2ccc(Br)o2)oc1N1CC[C@@H](O)C1 ZINC000606422373 361005001 /nfs/dbraw/zinc/00/50/01/361005001.db2.gz SEUPNEAXTJECQU-SSDOTTSWSA-N 0 0 324.134 2.140 50 30 DEEARN N#Cc1nccnc1N1CCC(c2nnc3n2CCCCC3)CC1 ZINC000670469488 540938162 /nfs/dbraw/zinc/93/81/62/540938162.db2.gz GCJFHLMKDWLKFG-UHFFFAOYSA-N 0 0 323.404 2.050 50 30 DEEARN C=CC[C@@]1(CO)CCCN(C(=O)CCCn2ccnc2C)C1 ZINC000091602806 193078469 /nfs/dbraw/zinc/07/84/69/193078469.db2.gz LPAINGRGAQTBPP-QGZVFWFLSA-N 0 0 305.422 2.149 50 30 DEEARN N#Cc1ccc(F)c(CN2CCNC(=O)[C@@H]2c2cccs2)c1 ZINC000096443527 193648026 /nfs/dbraw/zinc/64/80/26/193648026.db2.gz PJKDCGAISVPAGO-HNNXBMFYSA-N 0 0 315.373 2.432 50 30 DEEARN C=CCN1C(=O)c2ccc(C(=O)N3CCCCCC3)cc2C1=O ZINC000014183019 181933771 /nfs/dbraw/zinc/93/37/71/181933771.db2.gz IFXDBIZNGYBEIH-UHFFFAOYSA-N 0 0 312.369 2.485 50 30 DEEARN CC1=C/C(=N\OS(=O)(=O)c2ccc(Cl)cc2)C=CC1=O ZINC000016225323 182037813 /nfs/dbraw/zinc/03/78/13/182037813.db2.gz LFRNNDUYTPLFPE-PTNGSMBKSA-N 0 0 311.746 2.487 50 30 DEEARN COc1ccc(CCC(=O)Nc2ccc(/C(N)=N/O)cc2)cc1 ZINC000017052398 182070922 /nfs/dbraw/zinc/07/09/22/182070922.db2.gz GPUBNJIRZBKNQT-UHFFFAOYSA-N 0 0 313.357 2.361 50 30 DEEARN C=CCOc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1 ZINC000019319651 182115151 /nfs/dbraw/zinc/11/51/51/182115151.db2.gz GVBFDLKJTYCSKX-UHFFFAOYSA-N 0 0 314.429 2.268 50 30 DEEARN N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1 ZINC000019898465 182161594 /nfs/dbraw/zinc/16/15/94/182161594.db2.gz KVZQWESCFRSSID-UHFFFAOYSA-N 0 0 316.336 2.096 50 30 aggregator DEEARN Cc1nc(NC(=O)CN2CCCCC2)sc1C(=O)N(C)C ZINC000020343272 182209760 /nfs/dbraw/zinc/20/97/60/182209760.db2.gz FHWZRZKDVGZDQN-UHFFFAOYSA-N 0 0 310.423 2.227 50 30 DEEARN Cc1cc(NC(=O)[C@@H](C)ON=C(N)c2ccc(Cl)cc2)no1 ZINC000021702307 182284149 /nfs/dbraw/zinc/28/41/49/182284149.db2.gz UTDQZQSYGPKNSS-SECBINFHSA-N 0 0 322.752 2.301 50 30 DEEARN Cc1nn(Cc2cc3c(c(Cl)c2)OCO3)c(=O)c(C#N)c1C ZINC000021978070 182301485 /nfs/dbraw/zinc/30/14/85/182301485.db2.gz BKCDJZVOQKNCFN-UHFFFAOYSA-N 0 0 317.732 2.162 50 30 DEEARN COc1ccc(C(N)=O)c(OCc2ccc(C#N)cc2F)c1 ZINC000029904501 182579849 /nfs/dbraw/zinc/57/98/49/182579849.db2.gz GMYQEHJUAOEITG-UHFFFAOYSA-N 0 0 300.289 2.384 50 30 DEEARN N#CCCNC(=O)CN1CCC[C@H]1c1nc2ccccc2s1 ZINC000043765056 183384954 /nfs/dbraw/zinc/38/49/54/183384954.db2.gz DXWGGZDYFQFTIL-ZDUSSCGKSA-N 0 0 314.414 2.463 50 30 DEEARN CC(C)(C)C[N@@H+]1CCN(CC#Cc2ccccc2)C[C@H]1CCO ZINC000104401739 194005282 /nfs/dbraw/zinc/00/52/82/194005282.db2.gz DLJPAIPAHXZAGR-LJQANCHMSA-N 0 0 314.473 2.453 50 30 DEEARN C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000058344197 184107362 /nfs/dbraw/zinc/10/73/62/184107362.db2.gz TZJBYOHGOWNGQE-ZDUSSCGKSA-N 0 0 316.382 2.134 50 30 DEEARN CCC(=O)Nc1ccc(S(=O)(=O)OCC(F)(F)F)cc1 ZINC000058291520 184101139 /nfs/dbraw/zinc/10/11/39/184101139.db2.gz FKQMXHFYYCXMTP-UHFFFAOYSA-N 0 0 311.281 2.303 50 30 DEEARN CCOc1cccc2c1OCC(C(=O)N(C)C[C@H](C)C#N)=C2 ZINC000058313131 184104292 /nfs/dbraw/zinc/10/42/92/184104292.db2.gz ONSAMUOZDYRIPJ-GFCCVEGCSA-N 0 0 300.358 2.479 50 30 DEEARN C=CCNC(=O)c1nnn(Cc2ccc(C)cc2)c1-n1cccc1 ZINC000064999431 184308084 /nfs/dbraw/zinc/30/80/84/184308084.db2.gz FTPDDLACUCSSLG-UHFFFAOYSA-N 0 0 321.384 2.341 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccco2)cc1 ZINC000065594388 184371084 /nfs/dbraw/zinc/37/10/84/184371084.db2.gz UASKILXMMSBIGK-MRXNPFEDSA-N 0 0 323.352 2.072 50 30 DEEARN C=CCNC(=O)C(=O)Nc1cccc(C(=O)c2ccccc2)c1 ZINC000065603791 184371757 /nfs/dbraw/zinc/37/17/57/184371757.db2.gz RUPVESHRVARBNG-UHFFFAOYSA-N 0 0 308.337 2.158 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2cccn2)C1 ZINC000069418321 184513376 /nfs/dbraw/zinc/51/33/76/184513376.db2.gz RGLDCULEJLNPCI-HOCLYGCPSA-N 0 0 324.384 2.386 50 30 DEEARN Cc1noc([C@@H](C)N2CCN(Cc3ccccc3C#N)CC2)n1 ZINC000069351334 184508924 /nfs/dbraw/zinc/50/89/24/184508924.db2.gz RMXLXUFXBONHJO-CYBMUJFWSA-N 0 0 311.389 2.129 50 30 DEEARN COc1ccc(S(=O)(=O)N2CCCC(C)(C)[C@H]2C#N)cc1 ZINC000277537386 533044870 /nfs/dbraw/zinc/04/48/70/533044870.db2.gz WBWISCLGBZRGLR-CQSZACIVSA-N 0 0 308.403 2.398 50 30 DEEARN C[C@](C#N)(NC(=O)CNc1ccc2c(c1)C(=O)CCC2)C1CC1 ZINC000096455519 256556545 /nfs/dbraw/zinc/55/65/45/256556545.db2.gz RTHFFKKDERFLGC-GOSISDBHSA-N 0 0 311.385 2.426 50 30 DEEARN CCOC1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1 ZINC000071820659 184852743 /nfs/dbraw/zinc/85/27/43/184852743.db2.gz IVOFADLBPXXLDI-ZDUSSCGKSA-N 0 0 302.374 2.353 50 30 DEEARN C[C@H](C#N)CNC(=O)[C@H](C)Oc1ccccc1Br ZINC000071900256 184895317 /nfs/dbraw/zinc/89/53/17/184895317.db2.gz 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COC(=O)c1ccc(S(=O)(=O)OCC(F)(F)F)c(C)c1 ZINC000072050626 401701593 /nfs/dbraw/zinc/70/15/93/401701593.db2.gz SBMMJRKVNVSLRB-UHFFFAOYSA-N 0 0 312.265 2.049 50 30 DEEARN N#Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2c2ccccc2)cc1 ZINC000072287398 401706633 /nfs/dbraw/zinc/70/66/33/401706633.db2.gz ATSGVKPAFKUADT-SJLPKXTDSA-N 0 0 319.364 2.308 50 30 DEEARN C#CCOc1ccc(F)cc1NC(=O)CCCn1ccnc1 ZINC000072295539 401707708 /nfs/dbraw/zinc/70/77/08/401707708.db2.gz QPMICLIDSHFFQK-UHFFFAOYSA-N 0 0 301.321 2.453 50 30 DEEARN N#Cc1cc2c(nc1SCC(=O)NC1CC1)C1CCN2CC1 ZINC000001431975 401707843 /nfs/dbraw/zinc/70/78/43/401707843.db2.gz UIHIRILFEBCLEP-UHFFFAOYSA-N 0 0 314.414 2.021 50 30 DEEARN Cc1csc(-c2c(O)cn(N=Cc3cccs3)c2N)n1 ZINC000013726785 401804084 /nfs/dbraw/zinc/80/40/84/401804084.db2.gz FKLPGUOKWHNYFY-PJQLUOCWSA-N 0 0 304.400 2.059 50 30 DEEARN CCOc1cc(C=C2SC(=O)NC2=O)ccc1OCC#N ZINC000013843852 401804621 /nfs/dbraw/zinc/80/46/21/401804621.db2.gz AZJQPZIPFZGDEK-WQLSENKSSA-N 0 0 304.327 2.312 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCCCC1 ZINC000013987551 401805647 /nfs/dbraw/zinc/80/56/47/401805647.db2.gz XOJBVNBZAMWZCK-UHFFFAOYSA-N 0 0 301.390 2.199 50 30 DEEARN N#Cc1ccc(C(=O)Nc2ccccc2SCC(N)=O)cc1 ZINC000014095606 401807055 /nfs/dbraw/zinc/80/70/55/401807055.db2.gz VEUGTKSQQWHPAU-UHFFFAOYSA-N 0 0 311.366 2.388 50 30 DEEARN COc1ccccc1/C=C1\NS(=O)(=O)c2ccccc2C1=O ZINC000009421787 401762100 /nfs/dbraw/zinc/76/21/00/401762100.db2.gz FKXULFVOGNPKBI-RAXLEYEMSA-N 0 0 315.350 2.211 50 30 DEEARN CC(C)Cc1ccc([C@@H](C)NC(=O)Cn2cnnc2C#N)cc1 ZINC000009513287 401763692 /nfs/dbraw/zinc/76/36/92/401763692.db2.gz HVFDNHNAHASRNP-CYBMUJFWSA-N 0 0 311.389 2.226 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000009609153 401764346 /nfs/dbraw/zinc/76/43/46/401764346.db2.gz CSGVYNQYHSCBSB-RYUDHWBXSA-N 0 0 315.417 2.301 50 30 DEEARN C=CCNC(=O)c1nnn(-c2ccc(OCCC)cc2)c1C ZINC000011690563 401775377 /nfs/dbraw/zinc/77/53/77/401775377.db2.gz IDUJLCBBJTYMBT-UHFFFAOYSA-N 0 0 300.362 2.280 50 30 DEEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(CC)CCC(=O)N1 ZINC000011966871 401778065 /nfs/dbraw/zinc/77/80/65/401778065.db2.gz RQGCWYHFXFTLJS-WMLDXEAASA-N 0 0 322.449 2.213 50 30 DEEARN C=CCNC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000012110086 401779557 /nfs/dbraw/zinc/77/95/57/401779557.db2.gz RPURCVQCSZTPJZ-UHFFFAOYSA-N 0 0 319.748 2.189 50 30 DEEARN CSc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nnnn32)cc1 ZINC000012348934 401783687 /nfs/dbraw/zinc/78/36/87/401783687.db2.gz NJCYAQFQFKFIPK-CQSZACIVSA-N 0 0 313.386 2.417 50 30 DEEARN C=CCSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000012345995 401784152 /nfs/dbraw/zinc/78/41/52/401784152.db2.gz TZCYUVMHAJLQCP-UHFFFAOYSA-N 0 0 317.414 2.342 50 30 DEEARN CCN(CC(=O)Nc1ccc(OC)cc1)c1ncccc1C#N ZINC000012876701 401792879 /nfs/dbraw/zinc/79/28/79/401792879.db2.gz OBUXDEYBXUDWOP-UHFFFAOYSA-N 0 0 310.357 2.427 50 30 DEEARN N#Cc1ncn(CCC(=O)Nc2c(Cl)cccc2Cl)n1 ZINC000012915904 401793469 /nfs/dbraw/zinc/79/34/69/401793469.db2.gz IEUQIHOLMNSBRB-UHFFFAOYSA-N 0 0 310.144 2.485 50 30 DEEARN O=C(COc1cccnc1Cl)NCC#Cc1ccccc1 ZINC000077493814 401817753 /nfs/dbraw/zinc/81/77/53/401817753.db2.gz HWZJSDMIPRCWDU-UHFFFAOYSA-N 0 0 300.745 2.282 50 30 DEEARN C=CCSCCNC(=O)NC[C@@](C)(O)c1ccsc1 ZINC000077560506 401820607 /nfs/dbraw/zinc/82/06/07/401820607.db2.gz WNLNIPFBBAWSTA-CYBMUJFWSA-N 0 0 300.449 2.174 50 30 DEEARN Cc1nn(C[C@H](O)c2ccc(Cl)cc2)c(=O)c(C#N)c1C ZINC000028915553 401854076 /nfs/dbraw/zinc/85/40/76/401854076.db2.gz LUJQNWDXAKXBHF-AWEZNQCLSA-N 0 0 303.749 2.119 50 30 DEEARN Cc1noc([C@H](C)N2CCN(c3cccc(F)c3C#N)CC2)n1 ZINC000029860160 401859075 /nfs/dbraw/zinc/85/90/75/401859075.db2.gz IZDIKDNADRJQHP-NSHDSACASA-N 0 0 315.352 2.272 50 30 DEEARN CN1C(=O)c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2C1=O ZINC000014908415 401814031 /nfs/dbraw/zinc/81/40/31/401814031.db2.gz VBHKUICGKOEMQQ-UHFFFAOYSA-N 0 0 305.293 2.036 50 30 DEEARN Cc1cc2c(cc1C)O[C@@H](C(=O)N[C@@]1(C#N)CCSC1)C2 ZINC000079861088 401882474 /nfs/dbraw/zinc/88/24/74/401882474.db2.gz PFAMVGGADKPAAZ-GDBMZVCRSA-N 0 0 302.399 2.122 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCCN(c2ncccn2)C1 ZINC000044976639 401952658 /nfs/dbraw/zinc/95/26/58/401952658.db2.gz SFZLHYFJULACPH-CYBMUJFWSA-N 0 0 324.344 2.337 50 30 DEEARN CC(=O)c1c(F)cccc1N(C)CCCc1[nH]nc(N)c1C#N ZINC000089265753 401940570 /nfs/dbraw/zinc/94/05/70/401940570.db2.gz LZNHYGGQNXJRDA-UHFFFAOYSA-N 0 0 315.352 2.274 50 30 DEEARN N#Cc1cccc(S(=O)(=O)N(c2cn[nH]c2)C2CCCC2)c1 ZINC000095939541 402035274 /nfs/dbraw/zinc/03/52/74/402035274.db2.gz JNSQZKFKEKZCAH-UHFFFAOYSA-N 0 0 316.386 2.419 50 30 DEEARN Cc1cc[nH]c(=O)c1C(=O)OC[C@H](C#N)Cc1cccs1 ZINC000096014211 402047644 /nfs/dbraw/zinc/04/76/44/402047644.db2.gz XOTYBSABKQMZRB-NSHDSACASA-N 0 0 302.355 2.284 50 30 DEEARN N#Cc1ccc(C(=O)N[C@H]2CCCN(c3cccc(F)c3)C2)nc1 ZINC000096407354 402078674 /nfs/dbraw/zinc/07/86/74/402078674.db2.gz QMICFHCVXJOVHS-HNNXBMFYSA-N 0 0 324.359 2.491 50 30 DEEARN Cc1nnc(-c2cccc(C#N)c2)n1Cc1noc(C2CC2)n1 ZINC000096417384 402081729 /nfs/dbraw/zinc/08/17/29/402081729.db2.gz JHCFVVYGYBLDND-UHFFFAOYSA-N 0 0 306.329 2.434 50 30 DEEARN C#CCOc1ccc(C(=O)NC[C@H](O)Cc2ccccc2)cc1 ZINC000096436354 402086890 /nfs/dbraw/zinc/08/68/90/402086890.db2.gz OATOBRTWSVJVMV-QGZVFWFLSA-N 0 0 309.365 2.032 50 30 DEEARN CC(C)c1nc(S(=O)(=O)N(C)Cc2ccc(C#N)cc2)c[nH]1 ZINC000096446589 402088708 /nfs/dbraw/zinc/08/87/08/402088708.db2.gz IFWVGHRLUPQXIC-UHFFFAOYSA-N 0 0 318.402 2.225 50 30 DEEARN N#CCN1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 ZINC000096451326 402090301 /nfs/dbraw/zinc/09/03/01/402090301.db2.gz AEORXZLQTNYLGT-UHFFFAOYSA-N 0 0 311.341 2.353 50 30 DEEARN N#Cc1cccc(OCCCn2c(=O)onc2-c2ccccn2)c1 ZINC000096476056 402093357 /nfs/dbraw/zinc/09/33/57/402093357.db2.gz AZLPZAWOINGPRC-UHFFFAOYSA-N 0 0 322.324 2.239 50 30 DEEARN N#CC1(NC(=O)c2cc(-c3ccc(F)cc3)on2)CCOCC1 ZINC000096475009 402093516 /nfs/dbraw/zinc/09/35/16/402093516.db2.gz CATRBLPCFRVZRL-UHFFFAOYSA-N 0 0 315.304 2.283 50 30 DEEARN N#Cc1cccnc1NC[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000058341192 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CSCCN1CCN(C(=O)Nc2ccc(C)c(C#N)c2)CC1 ZINC000096149910 402062799 /nfs/dbraw/zinc/06/27/99/402062799.db2.gz LMSHPMSFWOJXHC-UHFFFAOYSA-N 0 0 318.446 2.379 50 30 DEEARN CC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000101400554 402144742 /nfs/dbraw/zinc/14/47/42/402144742.db2.gz RZQNILRFUKLCOL-BMRADRMJSA-N 0 0 302.355 2.475 50 30 DEEARN C[C@@H](CC#N)N(C)C(=O)c1ccc(C2N=NC(=S)O2)cc1 ZINC000123979201 402157629 /nfs/dbraw/zinc/15/76/29/402157629.db2.gz YUANWXVLOLWOCF-VIFPVBQESA-N 0 0 302.359 2.399 50 30 DEEARN N#Cc1ccc(NC(=O)N2CCCC[C@H]2C2OCCO2)cc1 ZINC000069207167 402215487 /nfs/dbraw/zinc/21/54/87/402215487.db2.gz SHFZPDPIKSWUOT-AWEZNQCLSA-N 0 0 301.346 2.318 50 30 DEEARN CC(C)(C)[C@@H](O)CN1CCN(C(=O)C2(C#N)CCCCC2)CC1 ZINC000069949691 402252642 /nfs/dbraw/zinc/25/26/42/402252642.db2.gz VRRZIQBQVVDMFW-HNNXBMFYSA-N 0 0 321.465 2.012 50 30 DEEARN COc1cc(/C=C2/CCc3c(cnn3C)C2=O)cc(OC)c1O ZINC000096400706 286190182 /nfs/dbraw/zinc/19/01/82/286190182.db2.gz YPBJRFVRKHYUGB-WDZFZDKYSA-N 0 0 314.341 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181099195 /nfs/dbraw/zinc/09/91/95/181099195.db2.gz VQQVIGCYJJQJJD-UHFFFAOYSA-N 0 0 303.358 2.420 50 30 DEEARN O=C(C(Br)=CNC[C@@H]1CCCO1)C(F)(F)F ZINC000004390955 181106788 /nfs/dbraw/zinc/10/67/88/181106788.db2.gz JLPPSGWYQWMIAU-ZHURGCMGSA-N 0 0 302.090 2.123 50 30 DEEARN Cc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccco2)cc1 ZINC000004575300 181125849 /nfs/dbraw/zinc/12/58/49/181125849.db2.gz XHJVFZHFWYFPBK-UHFFFAOYSA-N 0 0 318.350 2.222 50 30 DEEARN CCOC(=O)[C@@H](OS(=O)(=O)c1ccccc1)C(C)(C)C ZINC000004576615 181126269 /nfs/dbraw/zinc/12/62/69/181126269.db2.gz XJCHEVIZUXSHHG-GFCCVEGCSA-N 0 0 300.376 2.370 50 30 DEEARN N#C[C@@H](c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000098071620 283055912 /nfs/dbraw/zinc/05/59/12/283055912.db2.gz HTNRLIBJOFXXPT-LBPRGKRZSA-N 0 0 306.281 2.487 50 30 DEEARN COc1cccc(C#CCOC(=O)c2c(C)nn3cccnc23)c1 ZINC000075094072 355068270 /nfs/dbraw/zinc/06/82/70/355068270.db2.gz LFQRHDAONQBSPD-UHFFFAOYSA-N 0 0 321.336 2.255 50 30 DEEARN C=CCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)c1 ZINC000004914887 181172097 /nfs/dbraw/zinc/17/20/97/181172097.db2.gz FUOKFTZFCSMTKT-HNNXBMFYSA-N 0 0 316.357 2.442 50 30 DEEARN C=CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC ZINC000004917629 181173138 /nfs/dbraw/zinc/17/31/38/181173138.db2.gz YTQJJPDCFJWINP-AWEZNQCLSA-N 0 0 302.330 2.052 50 30 DEEARN C[C@@](O)(CNC(=O)NCc1cccc(C#N)c1)c1ccccc1 ZINC000075612516 355096988 /nfs/dbraw/zinc/09/69/88/355096988.db2.gz JJBRMTQAEGZEBQ-GOSISDBHSA-N 0 0 309.369 2.265 50 30 DEEARN C=CCN(C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C1CCCC1 ZINC000079142401 355298581 /nfs/dbraw/zinc/29/85/81/355298581.db2.gz IEOIXWSEQKARQT-HUUCEWRRSA-N 0 0 318.417 2.119 50 30 DEEARN N#Cc1ccc(F)cc1COc1c(CO)cc(F)cc1CO ZINC000097376253 355704686 /nfs/dbraw/zinc/70/46/86/355704686.db2.gz GKDKBBXLMFCELB-UHFFFAOYSA-N 0 0 305.280 2.400 50 30 DEEARN N#Cc1cccc(C(=O)N[C@@H]2CCc3nnc(C4CC4)n3CC2)c1 ZINC000169790246 355985035 /nfs/dbraw/zinc/98/50/35/355985035.db2.gz HWHLNRMBDKRJQV-OAHLLOKOSA-N 0 0 321.384 2.162 50 30 DEEARN C=C(C)CNC(=O)Nc1ccc(C(=O)N2CCCCC2)nc1 ZINC000195571194 356258938 /nfs/dbraw/zinc/25/89/38/356258938.db2.gz PVWVUZRFIPEBQG-UHFFFAOYSA-N 0 0 302.378 2.405 50 30 DEEARN N#C[C@@]1(NC(=O)Cc2cc(-c3ccccc3)on2)CCSC1 ZINC000081024278 192215669 /nfs/dbraw/zinc/21/56/69/192215669.db2.gz WCQQYKHECZTAFT-INIZCTEOSA-N 0 0 313.382 2.400 50 30 DEEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CO)[C@@H]1c1ccccc1 ZINC000005687425 181272943 /nfs/dbraw/zinc/27/29/43/181272943.db2.gz XMTODAVUFPAGPU-OAHLLOKOSA-N 0 0 309.321 2.215 50 30 DEEARN Cc1ccc(CO)cc1NS(=O)(=O)c1cc(C#N)ccc1C ZINC000304294509 356396513 /nfs/dbraw/zinc/39/65/13/356396513.db2.gz HEZZUDWOSVCDDV-UHFFFAOYSA-N 0 0 316.382 2.468 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000005819173 181287105 /nfs/dbraw/zinc/28/71/05/181287105.db2.gz DKMFOJFGCHJTRA-CQSZACIVSA-N 0 0 324.292 2.461 50 30 DEEARN N#Cc1ccc(Br)c(NC(=O)N2CCC(O)CC2)c1 ZINC000585141465 357338957 /nfs/dbraw/zinc/33/89/57/357338957.db2.gz VDJYVXYAVMDSGT-UHFFFAOYSA-N 0 0 324.178 2.309 50 30 DEEARN CCNC(=S)N/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc21 ZINC000005868354 181291670 /nfs/dbraw/zinc/29/16/70/181291670.db2.gz BDLVZKRCBXTNKX-LZYBPNLTSA-N 0 0 318.358 2.272 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000005868428 181291735 /nfs/dbraw/zinc/29/17/35/181291735.db2.gz LOEBPMMXLJJKGS-LLVKDONJSA-N 0 0 309.325 2.063 50 30 DEEARN N#Cc1ccc(F)c(CNC(=O)c2cc([N+](=O)[O-])ccc2N)c1 ZINC000187865639 200169168 /nfs/dbraw/zinc/16/91/68/200169168.db2.gz FSSLGFXDKMFWLA-UHFFFAOYSA-N 0 0 314.276 2.118 50 30 DEEARN Oc1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1 ZINC000006223167 181320924 /nfs/dbraw/zinc/32/09/24/181320924.db2.gz POQPXHRKLFLVPF-LICLKQGHSA-N 0 0 301.371 2.096 50 30 DEEARN Cc1ccc(C#N)c(N2CC[C@@]3(C2)CCCN(CC2CC2)C3=O)n1 ZINC000092001691 193140036 /nfs/dbraw/zinc/14/00/36/193140036.db2.gz WPELVXUBNLOXPT-LJQANCHMSA-N 0 0 324.428 2.491 50 30 DEEARN Cc1nc([C@@H]2CN(c3c(F)cc(C#N)cc3F)CCO2)no1 ZINC000253426568 202883729 /nfs/dbraw/zinc/88/37/29/202883729.db2.gz TUOXQILUUUBQCU-LBPRGKRZSA-N 0 0 306.272 2.106 50 30 DEEARN N#Cc1nc(N)n(CCc2ncc(-c3ccccc3)o2)c1C#N ZINC000095990814 193481530 /nfs/dbraw/zinc/48/15/30/193481530.db2.gz AUVZBJBWOLPXTI-UHFFFAOYSA-N 0 0 304.313 2.106 50 30 DEEARN Cc1ccc(-n2cc(S(=O)(=O)N(C)[C@H](C)CC#N)cn2)cc1 ZINC000096421232 193632348 /nfs/dbraw/zinc/63/23/48/193632348.db2.gz WWEDAMUZGYBXOE-CYBMUJFWSA-N 0 0 318.402 2.103 50 30 DEEARN CCC[C@H](C#N)NC(=O)c1cc(N2CCCC2=O)ccc1F ZINC000096423640 193633988 /nfs/dbraw/zinc/63/39/88/193633988.db2.gz WTFNZKSXKLXWNH-LLVKDONJSA-N 0 0 303.337 2.375 50 30 DEEARN C=C(Cl)CN1CCO[C@H]([C@H](C)NC(=O)OC(C)(C)C)C1 ZINC000096473846 193660668 /nfs/dbraw/zinc/66/06/68/193660668.db2.gz SZHKOUQQFILSNG-RYUDHWBXSA-N 0 0 304.818 2.353 50 30 DEEARN N#Cc1ccc(OCCOC(=O)[C@H]2Cc3ccccc3O2)cc1 ZINC000010618717 181675280 /nfs/dbraw/zinc/67/52/80/181675280.db2.gz PVOPASWAUGJBIW-QGZVFWFLSA-N 0 0 309.321 2.484 50 30 DEEARN C=CCNc1ncnc2sc(C(=O)N[C@@H](C)COC)c(C)c21 ZINC000015000987 181982414 /nfs/dbraw/zinc/98/24/14/181982414.db2.gz GVDYXYXJGVPQFO-VIFPVBQESA-N 0 0 320.418 2.362 50 30 DEEARN Cc1ccc(S(=O)(=O)N=C(N)NCc2ccccc2)cc1C ZINC000020857118 182249266 /nfs/dbraw/zinc/24/92/66/182249266.db2.gz BBLNHNXZYMSXDF-UHFFFAOYSA-N 0 0 317.414 2.097 50 30 DEEARN Cc1nnc(NC[C@H](CC(C)C)N2CCOCC2)c(C#N)c1C ZINC000024056188 182374687 /nfs/dbraw/zinc/37/46/87/182374687.db2.gz AOTFVLYDTCYOOT-HNNXBMFYSA-N 0 0 317.437 2.124 50 30 DEEARN N#Cc1cccnc1NCCNC(=O)c1ccc(Cl)cc1 ZINC000024212667 182376589 /nfs/dbraw/zinc/37/65/89/182376589.db2.gz ULTXSXOZIOSMBF-UHFFFAOYSA-N 0 0 300.749 2.449 50 30 DEEARN Cc1ccc([C@@H](CNc2ncccc2C#N)N2CCOCC2)o1 ZINC000040477328 183075507 /nfs/dbraw/zinc/07/55/07/183075507.db2.gz HVOPZEUYMLJHQZ-OAHLLOKOSA-N 0 0 312.373 2.340 50 30 DEEARN CCCNC(=O)CN(C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000040526448 183092659 /nfs/dbraw/zinc/09/26/59/183092659.db2.gz PVTSTKQWSJCBKZ-UHFFFAOYSA-N 0 0 308.769 2.202 50 30 DEEARN N#CCN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000044895411 183451297 /nfs/dbraw/zinc/45/12/97/183451297.db2.gz MSFALQVORCHQGA-UHFFFAOYSA-N 0 0 317.780 2.031 50 30 DEEARN Cc1noc(CN(Cc2cccc(C#N)c2)C[C@H]2CCCO2)n1 ZINC000048324346 183644015 /nfs/dbraw/zinc/64/40/15/183644015.db2.gz PUEUZAASZHYGPI-MRXNPFEDSA-N 0 0 312.373 2.431 50 30 DEEARN O=C1CCCC2=Nc3ncnn3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000000065675 296317012 /nfs/dbraw/zinc/31/70/12/296317012.db2.gz YLANSQWJVWAMEV-CQSZACIVSA-N 0 0 311.301 2.208 50 30 DEEARN Cc1oc(-c2ccccc2)nc1CC(=O)n1ncc(C#N)c1N ZINC000057556265 184042227 /nfs/dbraw/zinc/04/22/27/184042227.db2.gz ZWJQEJWDGYYCDG-UHFFFAOYSA-N 0 0 307.313 2.183 50 30 DEEARN C=C(C)CN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1F ZINC000058005865 184066273 /nfs/dbraw/zinc/06/62/73/184066273.db2.gz XWNCBYIRGFFBSQ-UHFFFAOYSA-N 0 0 315.366 2.199 50 30 DEEARN C[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(=O)NC1CCCC1 ZINC000058151878 184081339 /nfs/dbraw/zinc/08/13/39/184081339.db2.gz QPMSORFYZUEKDV-JTQLQIEISA-N 0 0 302.334 2.326 50 30 DEEARN C=CCNC(=O)c1nn(-c2ccc(F)cc2)c2ccccc2c1=O ZINC000065235716 184316538 /nfs/dbraw/zinc/31/65/38/184316538.db2.gz GYGFKJKTLCWUTH-UHFFFAOYSA-N 0 0 323.327 2.441 50 30 DEEARN C[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cccn1 ZINC000065487871 184353305 /nfs/dbraw/zinc/35/33/05/184353305.db2.gz ZFWQRHUCGZQQMW-HNNXBMFYSA-N 0 0 323.400 2.055 50 30 DEEARN N#Cc1cccc(C(=O)Nc2ccn(Cc3ccncc3)n2)c1 ZINC000065623428 184375098 /nfs/dbraw/zinc/37/50/98/184375098.db2.gz TZMIVQYUBJRYIU-UHFFFAOYSA-N 0 0 303.325 2.450 50 30 DEEARN Cn1cccc1[C@H]1CCCN1S(=O)(=O)c1ccccc1C#N ZINC000014101950 257268539 /nfs/dbraw/zinc/26/85/39/257268539.db2.gz LXAZDFGSEADJGH-OAHLLOKOSA-N 0 0 315.398 2.423 50 30 DEEARN Cc1ccccc1CNC(=O)COC(=O)c1ccc(C#N)cc1 ZINC000008069318 401748465 /nfs/dbraw/zinc/74/84/65/401748465.db2.gz WYOKRFCXTNBOMY-UHFFFAOYSA-N 0 0 308.337 2.340 50 30 DEEARN N#CCCN(C(=O)COC(=O)c1ccc(O)cc1)c1ccccc1 ZINC000003288406 401724474 /nfs/dbraw/zinc/72/44/74/401724474.db2.gz UCQDHXPFCFVJSF-UHFFFAOYSA-N 0 0 324.336 2.496 50 30 DEEARN COc1c(Br)cc(/C(N)=N/O)cc1Br ZINC000004254242 401726032 /nfs/dbraw/zinc/72/60/32/401726032.db2.gz KDCMGKXESJFOMD-UHFFFAOYSA-N 0 0 323.972 2.315 50 30 DEEARN Cc1nc(SCC(=O)N[C@](C)(C#N)C2CC2)nc(C)c1C ZINC000007253245 401737659 /nfs/dbraw/zinc/73/76/59/401737659.db2.gz RTUKVKVHXFQJJL-OAHLLOKOSA-N 0 0 304.419 2.302 50 30 DEEARN C=CCn1c(CCNC(=O)CC[C@H](C)O)nc2ccccc21 ZINC000007343629 401738943 /nfs/dbraw/zinc/73/89/43/401738943.db2.gz FREFJVOQALAZCO-ZDUSSCGKSA-N 0 0 301.390 2.042 50 30 DEEARN CCc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)s1 ZINC000007385095 401739758 /nfs/dbraw/zinc/73/97/58/401739758.db2.gz WLZQEHQOYZQTMC-UHFFFAOYSA-N 0 0 301.371 2.239 50 30 DEEARN C=CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)NC1=S ZINC000000296060 401693261 /nfs/dbraw/zinc/69/32/61/401693261.db2.gz OFLIIOTUAQVJGQ-DHZHZOJOSA-N 0 0 317.326 2.248 50 30 DEEARN CC(C)COC(=O)N1CCCN(C[C@H](C#N)CCC#N)CC1 ZINC000071902814 401694966 /nfs/dbraw/zinc/69/49/66/401694966.db2.gz MUCSYEXXCKCRDX-HNNXBMFYSA-N 0 0 306.410 2.230 50 30 DEEARN N#Cc1c(F)cccc1N1CCC[C@H]1C(=O)N1CCSCC1 ZINC000071904188 401694992 /nfs/dbraw/zinc/69/49/92/401694992.db2.gz JJGBCMDVDWRHBB-HNNXBMFYSA-N 0 0 319.405 2.242 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(F)c1 ZINC000000381164 401696165 /nfs/dbraw/zinc/69/61/65/401696165.db2.gz MELKEBXQNSRHQZ-ZFWWWQNUSA-N 0 0 319.332 2.289 50 30 DEEARN COc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000000437023 401698329 /nfs/dbraw/zinc/69/83/29/401698329.db2.gz NJBZOASURVRLDI-MHWRWJLKSA-N 0 0 320.370 2.022 50 30 DEEARN C=CCn1c(SCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000001776725 401710341 /nfs/dbraw/zinc/71/03/41/401710341.db2.gz LLJMYCNNCRZGHJ-UHFFFAOYSA-N 0 0 322.434 2.282 50 30 DEEARN CCCCCCCCOC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O ZINC000002254576 401713006 /nfs/dbraw/zinc/71/30/06/401713006.db2.gz YNFOUVZWWJDXIT-MDZDMXLPSA-N 0 0 308.378 2.289 50 30 DEEARN Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1 ZINC000002526846 401714716 /nfs/dbraw/zinc/71/47/16/401714716.db2.gz YXKMMRDKEKCERS-UHFFFAOYSA-N 0 0 324.793 2.038 50 30 in-vitro DEEARN Cc1ccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000002664525 401716533 /nfs/dbraw/zinc/71/65/33/401716533.db2.gz WAOVSJTZGSXHTN-UHFFFAOYSA-N 0 0 308.337 2.340 50 30 DEEARN CCOc1cc(/C=N/N2CCOCC2)ccc1OC(F)F ZINC000002789563 401718376 /nfs/dbraw/zinc/71/83/76/401718376.db2.gz JJZVNGJLJUCXPD-LICLKQGHSA-N 0 0 300.305 2.353 50 30 DEEARN CCn1cc(/C=N/n2c(SC)nnc2C(F)F)c(C)n1 ZINC000002790028 401718662 /nfs/dbraw/zinc/71/86/62/401718662.db2.gz HJJKLZBWAHNYBJ-LHHJGKSTSA-N 0 0 300.338 2.345 50 30 DEEARN N#Cc1cc(NC(=O)N[C@@H](CO)Cc2ccccc2)ccc1F ZINC000075140851 401751539 /nfs/dbraw/zinc/75/15/39/401751539.db2.gz JWMJGVKJFVQVGZ-OAHLLOKOSA-N 0 0 313.332 2.422 50 30 DEEARN N/C(=N\O)c1ccc(-n2cnc(Cl)c2Cl)c([N+](=O)[O-])c1 ZINC000008552820 401754190 /nfs/dbraw/zinc/75/41/90/401754190.db2.gz XUPZOKKKJDDOCM-UHFFFAOYSA-N 0 0 316.104 2.182 50 30 DEEARN CCOC(=O)C(N=Nc1cccc(C(F)(F)F)c1)NC(C)=O ZINC000012338472 401784045 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C=CCN(C)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000020271586 182201813 /nfs/dbraw/zinc/20/18/13/182201813.db2.gz QDLGBUHSPQLEKZ-GFCCVEGCSA-N 0 0 323.190 2.199 50 30 DEEARN N#Cc1c(SCC(N)=O)nc(N2CCCC2)c2c1CCCC2 ZINC000020573185 182233870 /nfs/dbraw/zinc/23/38/70/182233870.db2.gz ZUXHCYZFMGGZSN-UHFFFAOYSA-N 0 0 316.430 2.010 50 30 DEEARN C=CCNC(=O)CN1c2cc(Cl)ccc2O[C@@H](CC)C1=O ZINC000020684225 182242897 /nfs/dbraw/zinc/24/28/97/182242897.db2.gz NKQMUWKVYVLJBW-LBPRGKRZSA-N 0 0 308.765 2.146 50 30 DEEARN COC(=O)c1cc(-c2cccc(OC)c2)nc2c(C#N)cnn21 ZINC000020605729 182237117 /nfs/dbraw/zinc/23/71/17/182237117.db2.gz FCJKAMKUXRCKFC-UHFFFAOYSA-N 0 0 308.297 2.063 50 30 DEEARN Cc1ccc(C(=O)OCC(=O)Nc2oc(C)c(C)c2C#N)n1C ZINC000021535415 182279205 /nfs/dbraw/zinc/27/92/05/182279205.db2.gz FSNCBPDRKXMVSV-UHFFFAOYSA-N 0 0 315.329 2.211 50 30 DEEARN N#Cc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1C(F)(F)F ZINC000037306366 182880054 /nfs/dbraw/zinc/88/00/54/182880054.db2.gz ILWZLUBPFLUERN-SNVBAGLBSA-N 0 0 304.293 2.176 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C=CCN1C(=O)N/C(=C/c2ccc(OC)c(OCC)c2)C1=O ZINC000000479413 401699149 /nfs/dbraw/zinc/69/91/49/401699149.db2.gz CRKQOZXQFYIVTN-FMIVXFBMSA-N 0 0 302.330 2.173 50 30 DEEARN C#CCN(C[C@H]1CCCO1)C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000072268185 401704967 /nfs/dbraw/zinc/70/49/67/401704967.db2.gz XUKVHYRZJQOMES-CQSZACIVSA-N 0 0 316.405 2.420 50 30 DEEARN CS(=O)(=O)Cc1nc(CN(CC#N)c2ccccc2)cs1 ZINC000072584513 401711225 /nfs/dbraw/zinc/71/12/25/401711225.db2.gz XBFMUANXACAPRT-UHFFFAOYSA-N 0 0 321.427 2.218 50 30 DEEARN CN1CCN(C2CCN(Cc3ccc(F)cc3C#N)CC2)C1=O ZINC000075131584 401750999 /nfs/dbraw/zinc/75/09/99/401750999.db2.gz VQIPBHKLTMFHDJ-UHFFFAOYSA-N 0 0 316.380 2.029 50 30 DEEARN C=CCNC(=O)[C@H](C)OC(=O)C1=Cc2cc(Cl)ccc2OC1 ZINC000008520813 401753294 /nfs/dbraw/zinc/75/32/94/401753294.db2.gz RZCDVOUYCRWVFH-JTQLQIEISA-N 0 0 321.760 2.350 50 30 DEEARN C[C@@H]1C[C@H](C)CN(Cc2nc3ccccc3c(=O)n2CC#N)C1 ZINC000010897342 401772407 /nfs/dbraw/zinc/77/24/07/401772407.db2.gz DBGNIPISXIKCRE-OKILXGFUSA-N 0 0 310.401 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/nfs/dbraw/zinc/03/96/11/402039611.db2.gz HJRQSGWFFSYPQO-HNNXBMFYSA-N 0 0 320.352 2.257 50 30 DEEARN COC(=O)c1ccc(/C=C\C(=O)N(CCC#N)CCC#N)cc1 ZINC000096313752 402077077 /nfs/dbraw/zinc/07/70/77/402077077.db2.gz YEJNPCFLXYBGHT-TWGQIWQCSA-N 0 0 311.341 2.142 50 30 DEEARN C=C(C)COc1ccc(C(=O)NC[C@H](C)n2cncn2)cc1 ZINC000055254190 402078110 /nfs/dbraw/zinc/07/81/10/402078110.db2.gz GKARJRVYBWMWTL-ZDUSSCGKSA-N 0 0 300.362 2.224 50 30 DEEARN C=CCOc1cccc(CN(CC)C(=O)[C@H](C)NC(C)=O)c1 ZINC000055270383 402079088 /nfs/dbraw/zinc/07/90/88/402079088.db2.gz MCFBOYAFVOGVFS-ZDUSSCGKSA-N 0 0 304.390 2.125 50 30 DEEARN CCC[C@H](C)CS(=O)(=O)[N-]C(=O)c1ccn2c[nH+]cc2c1 ZINC000096493299 402096434 /nfs/dbraw/zinc/09/64/34/402096434.db2.gz RLAICZPQDVEWIK-NSHDSACASA-N 0 0 309.391 2.405 50 30 DEEARN N#C[C@@H](CN1CCN(c2ccccc2)CC1)[C@@H](O)c1ccccn1 ZINC000058159418 402098800 /nfs/dbraw/zinc/09/88/00/402098800.db2.gz KDVIJIWVUCGIDE-QFBILLFUSA-N 0 0 322.412 2.077 50 30 DEEARN CC1(C)CN(C(=O)CSCc2ccc(C#N)cc2)CCO1 ZINC000058342906 402100046 /nfs/dbraw/zinc/10/00/46/402100046.db2.gz CAVIQFAOWUWQHL-UHFFFAOYSA-N 0 0 304.415 2.429 50 30 DEEARN N#Cc1ccc(NC(=O)c2ccc(-n3cnnc3)cc2)cc1C#N ZINC000097047336 402102402 /nfs/dbraw/zinc/10/24/02/402102402.db2.gz HBJDEUMUWVJTQM-UHFFFAOYSA-N 0 0 314.308 2.263 50 30 DEEARN C[C@H](CC#N)N(C)S(=O)(=O)c1cc(Cl)cc2c1OCC2 ZINC000097086259 402105800 /nfs/dbraw/zinc/10/58/00/402105800.db2.gz DESOQVWCMBGTLP-SECBINFHSA-N 0 0 314.794 2.198 50 30 DEEARN N#C[C@H](NC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1)C1CC1 ZINC000097108997 402108524 /nfs/dbraw/zinc/10/85/24/402108524.db2.gz IJSSBMFUCJOJHT-LBPRGKRZSA-N 0 0 311.301 2.017 50 30 DEEARN C=CCN(CCc1ccccc1)C(=O)N[C@@H](C)c1nncn1C ZINC000062487175 402110132 /nfs/dbraw/zinc/11/01/32/402110132.db2.gz BURJRRMHCQOISW-AWEZNQCLSA-N 0 0 313.405 2.316 50 30 DEEARN N#Cc1cc(NCCN2C(=O)CCC2=O)ccc1C(F)(F)F ZINC000097144859 402111630 /nfs/dbraw/zinc/11/16/30/402111630.db2.gz SPKUAGZZPRGBHQ-UHFFFAOYSA-N 0 0 311.263 2.138 50 30 DEEARN C=CCO[C@@H]1CCN(S(=O)(=O)c2c(F)cccc2Cl)C1 ZINC000097147262 402112392 /nfs/dbraw/zinc/11/23/92/402112392.db2.gz DHGHHKZFWVRZSG-SNVBAGLBSA-N 0 0 319.785 2.445 50 30 DEEARN Cn1cc(N2CCC[C@H](NC(=O)Nc3cccc(C#N)c3)C2)cn1 ZINC000098014218 402133956 /nfs/dbraw/zinc/13/39/56/402133956.db2.gz JVPRARACLVMGCA-HNNXBMFYSA-N 0 0 324.388 2.082 50 30 DEEARN CC(=NO)c1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1 ZINC000100942355 402143328 /nfs/dbraw/zinc/14/33/28/402143328.db2.gz DJWPSAWJPUZTIV-RQZCQDPDSA-N 0 0 304.302 2.017 50 30 DEEARN Cc1ccc(C(=O)C=CNc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000100829146 402142724 /nfs/dbraw/zinc/14/27/24/402142724.db2.gz HLZLDBMTUCMZLC-KHPPLWFESA-N 0 0 316.382 2.451 50 30 DEEARN N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 ZINC000210747484 402278333 /nfs/dbraw/zinc/27/83/33/402278333.db2.gz BHTWDJBVZQBRKP-UHFFFAOYSA-N 0 0 305.341 2.333 50 30 in-vitro DEEARN COC[C@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000217650863 402293465 /nfs/dbraw/zinc/29/34/65/402293465.db2.gz MYHRDBDOFWYRCP-INIZCTEOSA-N 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ZINC000040287932 183052280 /nfs/dbraw/zinc/05/22/80/183052280.db2.gz WLMIQGHHMMGZCB-UHFFFAOYSA-N 0 0 303.347 2.349 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H](C(F)(F)F)C1 ZINC000040460836 183070159 /nfs/dbraw/zinc/07/01/59/183070159.db2.gz NQDIZLFWKUSWTD-WCQYABFASA-N 0 0 305.344 2.315 50 30 DEEARN CSc1ncnc(NCCCn2nc(C)cc2C)c1C#N ZINC000041527733 183197426 /nfs/dbraw/zinc/19/74/26/183197426.db2.gz OIGORHAYCXBEDQ-UHFFFAOYSA-N 0 0 302.407 2.386 50 30 DEEARN C#Cc1ccc(CN2CCN(Cc3ccccc3CO)CC2)cc1 ZINC000055166304 183968178 /nfs/dbraw/zinc/96/81/78/183968178.db2.gz KAQUBRFDSXMPER-UHFFFAOYSA-N 0 0 320.436 2.478 50 30 DEEARN C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2 ZINC000057279947 184031329 /nfs/dbraw/zinc/03/13/29/184031329.db2.gz MAXFYIACHXHINK-UHFFFAOYSA-N 0 0 320.414 2.279 50 30 DEEARN Cc1ccc([C@]2(C)NC(=O)N(Cc3cccc(C#N)c3)C2=O)o1 ZINC000058201549 184086963 /nfs/dbraw/zinc/08/69/63/184086963.db2.gz KCXVBKSATUTMDM-KRWDZBQOSA-N 0 0 309.325 2.427 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)C(=O)NCC(=O)N(CC)CC ZINC000058344785 184107071 /nfs/dbraw/zinc/10/70/71/184107071.db2.gz ZOOMXNNVLPDHBX-UHFFFAOYSA-N 0 0 315.417 2.008 50 30 DEEARN N#CCN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CC1 ZINC000058406249 184113468 /nfs/dbraw/zinc/11/34/68/184113468.db2.gz CYTTVAKPBWEDPB-UHFFFAOYSA-N 0 0 306.749 2.168 50 30 DEEARN CC(C)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000058668413 184126095 /nfs/dbraw/zinc/12/60/95/184126095.db2.gz VYEXCRNGRWAVPI-UHFFFAOYSA-N 0 0 314.345 2.111 50 30 DEEARN O=C(NCC#Cc1ccccc1)c1ccccc1N1CCOCC1 ZINC000064335731 184295058 /nfs/dbraw/zinc/29/50/58/184295058.db2.gz QQKIQTALUKEKCF-UHFFFAOYSA-N 0 0 320.392 2.305 50 30 DEEARN N#Cc1c(F)cccc1NCCNC(=O)c1c[nH]c2ncccc12 ZINC000065785140 184380165 /nfs/dbraw/zinc/38/01/65/184380165.db2.gz RPTUWCATYGWFDF-UHFFFAOYSA-N 0 0 323.331 2.416 50 30 DEEARN C#CCNC(=O)C1(c2ccc(Br)cc2)CCOCC1 ZINC000069439565 184514988 /nfs/dbraw/zinc/51/49/88/184514988.db2.gz YZHBACWGSKHQFQ-UHFFFAOYSA-N 0 0 322.202 2.247 50 30 DEEARN N#Cc1nc(=O)n(-c2ccccc2)c(N)c1N=Cc1cccs1 ZINC000100419890 224544316 /nfs/dbraw/zinc/54/43/16/224544316.db2.gz LADDLKXMNRLJKN-STSFWFDTSA-N 0 0 321.365 2.329 50 30 DEEARN CO[C@@H](CNC(=O)CNc1ccc(C#N)cc1)c1ccccc1 ZINC000069664064 184834429 /nfs/dbraw/zinc/83/44/29/184834429.db2.gz RRAUULLOSHGUPL-KRWDZBQOSA-N 0 0 309.369 2.474 50 30 DEEARN N#Cc1cc(F)c(C(=O)NCc2cccc3c2OCO3)c(F)c1 ZINC000125236797 195725780 /nfs/dbraw/zinc/72/57/80/195725780.db2.gz DCQMKJRUGJNAJJ-UHFFFAOYSA-N 0 0 316.263 2.495 50 30 DEEARN Cc1nc2ccccc2c(=O)n1N1C[C@@]1(C)C#Cc1ccccc1 ZINC000004363083 401725999 /nfs/dbraw/zinc/72/59/99/401725999.db2.gz GBCBBQMCQSWBNB-PSDZMVHGSA-N 0 0 315.376 2.467 50 30 DEEARN N#Cc1ccccc1S(=O)(=O)NCCc1ccc(F)cc1 ZINC000007376546 401739707 /nfs/dbraw/zinc/73/97/07/401739707.db2.gz IKJLDLHKSOYOHQ-UHFFFAOYSA-N 0 0 304.346 2.218 50 30 DEEARN N#C[C@]1(CN2c3ccccc3C3(OCCO3)C2=O)CC=CCC1 ZINC000000086074 401687939 /nfs/dbraw/zinc/68/79/39/401687939.db2.gz JGKASGIGKCNZFM-KRWDZBQOSA-N 0 0 310.353 2.483 50 30 DEEARN CCCC(=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1 ZINC000000234635 401691694 /nfs/dbraw/zinc/69/16/94/401691694.db2.gz LBSAEAGBGMLRHJ-OKFGHLOFSA-N 0 0 321.417 2.494 50 30 biogenic DEEARN Cc1c(NCCNC(=O)c2ccco2)cc(C#N)cc1[N+](=O)[O-] ZINC000071893871 401693275 /nfs/dbraw/zinc/69/32/75/401693275.db2.gz KMQKCNNMTISAIF-UHFFFAOYSA-N 0 0 314.301 2.210 50 30 DEEARN C[C@@H](C#N)CNC(=O)[C@H](C)Oc1ccccc1Br ZINC000071900257 401694572 /nfs/dbraw/zinc/69/45/72/401694572.db2.gz PDVVMCUHSMWUCM-UWVGGRQHSA-N 0 0 311.179 2.492 50 30 DEEARN CN(Cc1nnc2ccccn21)c1snc(Cl)c1C#N ZINC000071904165 401695220 /nfs/dbraw/zinc/69/52/20/401695220.db2.gz QBRRIHRYMCHEED-UHFFFAOYSA-N 0 0 304.766 2.347 50 30 DEEARN CCN1CCN(C(=O)[C@@H](C)Sc2ccccc2C#N)CC1 ZINC000071922100 401697894 /nfs/dbraw/zinc/69/78/94/401697894.db2.gz RMMWNMRUDTVTSB-CYBMUJFWSA-N 0 0 303.431 2.203 50 30 DEEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccccc2)CC1=O ZINC000001278526 401705363 /nfs/dbraw/zinc/70/53/63/401705363.db2.gz SUNIWJVMYQOYGF-UHFFFAOYSA-N 0 0 304.353 2.290 50 30 DEEARN CCC(=O)N=C(NC(=O)CC)Nc1nc(C)c2ccccc2n1 ZINC000002255549 401712919 /nfs/dbraw/zinc/71/29/19/401712919.db2.gz UXDVZCSSBWYYBN-UHFFFAOYSA-N 0 0 313.361 2.169 50 30 DEEARN N#Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1 ZINC000002661899 401716593 /nfs/dbraw/zinc/71/65/93/401716593.db2.gz WATCAPLXPUXHJM-UHFFFAOYSA-N 0 0 321.258 2.377 50 30 DEEARN C=CCNC(=O)CSc1nc2ccccc2c(NCC)n1 ZINC000014095304 401807126 /nfs/dbraw/zinc/80/71/26/401807126.db2.gz AFPHRZQQXVWLQO-UHFFFAOYSA-N 0 0 302.403 2.456 50 30 DEEARN Cc1nn2cnnc2c(C)c1CCC(=O)Nc1cccc(C#N)c1 ZINC000009721446 401765523 /nfs/dbraw/zinc/76/55/23/401765523.db2.gz NYJJIYMVJIPRDF-UHFFFAOYSA-N 0 0 320.356 2.184 50 30 DEEARN Cc1ccc2c(c1)N(CC(=O)Nc1ccc(C#N)cc1)C(=O)CO2 ZINC000010682559 401771476 /nfs/dbraw/zinc/77/14/76/401771476.db2.gz AMWQTJIIQMXSKN-UHFFFAOYSA-N 0 0 321.336 2.231 50 30 DEEARN Cc1nc(S[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)n[nH]1 ZINC000011707373 401776379 /nfs/dbraw/zinc/77/63/79/401776379.db2.gz CLUAWFCLLFKTML-JTQLQIEISA-N 0 0 307.423 2.279 50 30 DEEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cccs1 ZINC000013123232 401796332 /nfs/dbraw/zinc/79/63/32/401796332.db2.gz PIUOXCUWALUUMR-GFCCVEGCSA-N 0 0 302.359 2.358 50 30 DEEARN Brc1ccccc1OCC#CCN1CCOCC1 ZINC000016623372 401820075 /nfs/dbraw/zinc/82/00/75/401820075.db2.gz FMOLYLDETGELGD-UHFFFAOYSA-N 0 0 310.191 2.164 50 30 DEEARN N#C[C@H]1CN(C(=O)c2cncc(F)c2)CCN1Cc1ccccc1 ZINC000130157346 401820443 /nfs/dbraw/zinc/82/04/43/401820443.db2.gz QMCUJFIZJWYKBY-KRWDZBQOSA-N 0 0 324.359 2.071 50 30 DEEARN Cc1cc(NC(=O)[C@@H](C)Sc2nc(C)nc(C)c2C#N)no1 ZINC000025961889 401838126 /nfs/dbraw/zinc/83/81/26/401838126.db2.gz FXTRZKYEQDWOLS-SECBINFHSA-N 0 0 317.374 2.381 50 30 DEEARN C[C@@H](C(=O)Nc1nccs1)N(C)Cc1cccc(C#N)c1 ZINC000026329960 401839964 /nfs/dbraw/zinc/83/99/64/401839964.db2.gz LOUQXRDRXRCGJG-NSHDSACASA-N 0 0 300.387 2.474 50 30 DEEARN CCN(Cc1nc2ccccc2c(=O)[nH]1)c1ccc(C#N)cn1 ZINC000030577214 401863973 /nfs/dbraw/zinc/86/39/73/401863973.db2.gz COKOLPXFEXNSFU-UHFFFAOYSA-N 0 0 305.341 2.216 50 30 DEEARN C#CCNC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C ZINC000030555957 401864219 /nfs/dbraw/zinc/86/42/19/401864219.db2.gz QRJVLDSREYOXGZ-UHFFFAOYSA-N 0 0 304.353 2.307 50 30 DEEARN COC[C@@H](O)CNc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000078774626 401865894 /nfs/dbraw/zinc/86/58/94/401865894.db2.gz UYANJQGLIDBMJK-LBPRGKRZSA-N 0 0 310.357 2.087 50 30 DEEARN N#Cc1nc(COc2ccc3c(c2)OCO3)oc1N1CCCC1 ZINC000032069943 401875886 /nfs/dbraw/zinc/87/58/86/401875886.db2.gz KWTWQYHSFXIEHQ-UHFFFAOYSA-N 0 0 313.313 2.454 50 30 DEEARN C[C@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C[C@H](C)O1 ZINC000033403093 401890797 /nfs/dbraw/zinc/89/07/97/401890797.db2.gz CWBFRVBTNAEFHJ-QWRGUYRKSA-N 0 0 319.430 2.156 50 30 DEEARN C=C[C@@](C)(CC)C(=O)NC1CCN(C(=O)c2ccncc2)CC1 ZINC000134948826 401921683 /nfs/dbraw/zinc/92/16/83/401921683.db2.gz BTPIIYYLHBGTSS-SFHVURJKSA-N 0 0 315.417 2.405 50 30 DEEARN C=C(C)CSCC(=O)Nc1cc(-n2nnnc2C)ccc1F ZINC000089740992 401960242 /nfs/dbraw/zinc/96/02/42/401960242.db2.gz SBKBXLTZYNRIQU-UHFFFAOYSA-N 0 0 321.381 2.358 50 30 DEEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H]1C[C@@H]1C ZINC000052132204 402040044 /nfs/dbraw/zinc/04/00/44/402040044.db2.gz YVDDMKXQVZABFJ-QJPTWQEYSA-N 0 0 310.357 2.478 50 30 DEEARN Cc1ncsc1C(=O)NCCNc1cccc(F)c1C#N ZINC000053469380 402056253 /nfs/dbraw/zinc/05/62/53/402056253.db2.gz FMMDBNZLBMRASE-UHFFFAOYSA-N 0 0 304.350 2.304 50 30 DEEARN C=CCN(Cc1ccco1)C(=O)c1ccc(Cn2cnnn2)cc1 ZINC000055308025 402079294 /nfs/dbraw/zinc/07/92/94/402079294.db2.gz ULBMKMSHFPECJZ-UHFFFAOYSA-N 0 0 323.356 2.143 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1 ZINC000096416160 402081275 /nfs/dbraw/zinc/08/12/75/402081275.db2.gz AOUWUAAQBSDOPH-BXKDBHETSA-N 0 0 312.291 2.339 50 30 DEEARN CC[C@@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)CCS1 ZINC000096448417 402089376 /nfs/dbraw/zinc/08/93/76/402089376.db2.gz YWIXYMBKQPLESB-CQSZACIVSA-N 0 0 324.471 2.159 50 30 DEEARN C=CCn1c(=O)[nH]nc1SCc1cc(F)ccc1[N+](=O)[O-] ZINC000096469680 402093159 /nfs/dbraw/zinc/09/31/59/402093159.db2.gz WDHCLBJHUSWGSE-UHFFFAOYSA-N 0 0 310.310 2.097 50 30 DEEARN CN(C[C@@H]1CCCC[C@H]1O)C(=O)NCC#Cc1ccccc1 ZINC000096499695 402097127 /nfs/dbraw/zinc/09/71/27/402097127.db2.gz NFSDWRXUAQJZGV-DLBZAZTESA-N 0 0 300.402 2.231 50 30 DEEARN COC[C@H](C)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096500085 402097489 /nfs/dbraw/zinc/09/74/89/402097489.db2.gz CLGMLOOPPVPTKX-SNVBAGLBSA-N 0 0 316.810 2.115 50 30 DEEARN C#CCCOc1ccc(CN2CCCC3(C2)OCCO3)cc1 ZINC000097139084 402110384 /nfs/dbraw/zinc/11/03/84/402110384.db2.gz DBFAUPWXTPNVBO-UHFFFAOYSA-N 0 0 301.386 2.428 50 30 DEEARN CC[C@@H](C#N)NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000097141885 402111158 /nfs/dbraw/zinc/11/11/58/402111158.db2.gz QIQYELPGHXFPND-AWEZNQCLSA-N 0 0 301.390 2.132 50 30 DEEARN CCOc1ccc(NC(=O)NCCc2ccnn2C)cc1C#N ZINC000096137533 402061343 /nfs/dbraw/zinc/06/13/43/402061343.db2.gz JKRQGAJBYCPPRY-UHFFFAOYSA-N 0 0 313.361 2.055 50 30 DEEARN N#Cc1cccnc1N1CCCN(C(=O)c2ccsc2)CC1 ZINC000054124866 402063136 /nfs/dbraw/zinc/06/31/36/402063136.db2.gz GKXOMKNNNAHBMP-UHFFFAOYSA-N 0 0 312.398 2.367 50 30 DEEARN Cc1cc(CN2CCN(c3cccc(F)c3C#N)CC2)on1 ZINC000054369351 402067394 /nfs/dbraw/zinc/06/73/94/402067394.db2.gz POPVCEIDDKUSBK-UHFFFAOYSA-N 0 0 300.337 2.316 50 30 DEEARN O=C1NC(=Cc2ccc(O)cc2)C(=O)C1=CNCc1ccccc1 ZINC000100509318 402141700 /nfs/dbraw/zinc/14/17/00/402141700.db2.gz IFYIWVMHXFDFGF-OAQJMXGDSA-N 0 0 320.348 2.106 50 30 DEEARN N#Cc1ccccc1C(=O)N1CCC2(CC1)CCNC(=O)CC2 ZINC000067982226 402181586 /nfs/dbraw/zinc/18/15/86/402181586.db2.gz HURCMCWLTXSVJW-UHFFFAOYSA-N 0 0 311.385 2.081 50 30 DEEARN N#Cc1ccc(C(=O)N(CCC2CCCCC2)CC(N)=O)cc1 ZINC000069351493 402219687 /nfs/dbraw/zinc/21/96/87/402219687.db2.gz XKKZGNAKRVQNST-UHFFFAOYSA-N 0 0 313.401 2.456 50 30 DEEARN N#Cc1c(CN2CCC[C@@H]2Cn2cncn2)cn2ccccc12 ZINC000069589594 402232747 /nfs/dbraw/zinc/23/27/47/402232747.db2.gz IPGHKAYMFSWZDH-OAHLLOKOSA-N 0 0 306.373 2.067 50 30 DEEARN C=C(Br)CN1C(=O)N[C@](C)(c2cccs2)C1=O ZINC000069657687 402237329 /nfs/dbraw/zinc/23/73/29/402237329.db2.gz RCDGZWXKMYEIFV-LLVKDONJSA-N 0 0 315.192 2.424 50 30 DEEARN C=CCNC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 ZINC000071798632 402278782 /nfs/dbraw/zinc/27/87/82/402278782.db2.gz XELGCDSQDYRUPY-UHFFFAOYSA-N 0 0 320.368 2.307 50 30 DEEARN CCOC1CCN(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)CC1 ZINC000071820658 402281655 /nfs/dbraw/zinc/28/16/55/402281655.db2.gz IVOFADLBPXXLDI-CYBMUJFWSA-N 0 0 302.374 2.353 50 30 DEEARN C[C@H](c1nc(C2CC2)no1)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000071821764 402282677 /nfs/dbraw/zinc/28/26/77/402282677.db2.gz VGVNLYZTURUDDK-GFCCVEGCSA-N 0 0 324.388 2.097 50 30 DEEARN Cc1cc(C#N)nc(N[C@H](C)c2ccc(S(C)(=O)=O)cc2)n1 ZINC000225537342 402320334 /nfs/dbraw/zinc/32/03/34/402320334.db2.gz NHDPSEYNMCGGPN-LLVKDONJSA-N 0 0 316.386 2.233 50 30 DEEARN C[C@H](Oc1ccccc1C#N)C(=O)N1CCO[C@@H]2CCC[C@H]21 ZINC000230259220 402349830 /nfs/dbraw/zinc/34/98/30/402349830.db2.gz AJVRDRJFVVOCMJ-JGGQBBKZSA-N 0 0 300.358 2.105 50 30 DEEARN Cc1nnc(CN(C)CCCC(=O)Nc2ccc(C#N)cc2)o1 ZINC000244795291 402449377 /nfs/dbraw/zinc/44/93/77/402449377.db2.gz RDJWOUJSNDTYAN-UHFFFAOYSA-N 0 0 313.361 2.100 50 30 DEEARN C=C(Br)CN1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000241447076 402443276 /nfs/dbraw/zinc/44/32/76/402443276.db2.gz NQZNDMZPKQGOGP-WCQYABFASA-N 0 0 313.239 2.370 50 30 DEEARN COc1ccc([C@@H]2NC(=O)N(c3cccc(C#N)c3)C2=O)cc1O ZINC000170091233 402503440 /nfs/dbraw/zinc/50/34/40/402503440.db2.gz GGKPRINMOKZHQR-HNNXBMFYSA-N 0 0 323.308 2.070 50 30 DEEARN N#Cc1csc(CN2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000179988659 402604842 /nfs/dbraw/zinc/60/48/42/402604842.db2.gz ZBQRTKDZILDOPV-UHFFFAOYSA-N 0 0 309.398 2.209 50 30 DEEARN CCC(=NNS(=O)(=O)c1ccccc1)c1ccccc1O ZINC000252612043 402659695 /nfs/dbraw/zinc/65/96/95/402659695.db2.gz IPHXMISRRDMDCJ-UHFFFAOYSA-N 0 0 304.371 2.485 50 30 DEEARN CC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000252627690 402659699 /nfs/dbraw/zinc/65/96/99/402659699.db2.gz RZQNILRFUKLCOL-UHFFFAOYSA-N 0 0 302.355 2.475 50 30 DEEARN O=[N+]([O-])c1ccc(N=NCc2cccc(O)c2O)c([N+](=O)[O-])c1 ZINC000252461071 402653529 /nfs/dbraw/zinc/65/35/29/402653529.db2.gz KIBCCSCEEFZYJB-UHFFFAOYSA-N 0 0 318.245 2.360 50 30 DEEARN N#Cc1cc(NCc2nnnn2CC(F)(F)F)ccc1Cl ZINC000191551664 402678376 /nfs/dbraw/zinc/67/83/76/402678376.db2.gz UGPLXDRYOSMOEM-UHFFFAOYSA-N 0 0 316.674 2.373 50 30 DEEARN C[C@]1(C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)CCCOC1 ZINC000331576642 403421010 /nfs/dbraw/zinc/42/10/10/403421010.db2.gz QSAYKIOVHSTVLU-AEFFLSMTSA-N 0 0 314.385 2.275 50 30 DEEARN O=C(NCc1ccccc1)c1cc2c([nH]c1=O)CCCC2=NO ZINC000309947375 403963851 /nfs/dbraw/zinc/96/38/51/403963851.db2.gz KZLFHFDODGOXMM-UHFFFAOYSA-N 0 0 311.341 2.232 50 30 DEEARN CN(c1cccc(C#N)c1)[C@@H]1CCN(C(=O)c2cccn2C)C1 ZINC000585130327 405873519 /nfs/dbraw/zinc/87/35/19/405873519.db2.gz MZIXXNUNILJPLV-MRXNPFEDSA-N 0 0 308.385 2.248 50 30 DEEARN C[C@H](CC#N)N(C)C(=O)C(=O)Nc1c(F)cc(Cl)cc1F ZINC000132376736 196250876 /nfs/dbraw/zinc/25/08/76/196250876.db2.gz MOHXBMMPSNUCKL-SSDOTTSWSA-N 0 0 315.707 2.317 50 30 DEEARN Cc1nc2ccc(NC(=O)C(=O)N(C)[C@@H](C)CC#N)cc2s1 ZINC000132212079 196236237 /nfs/dbraw/zinc/23/62/37/196236237.db2.gz OBSJZEDRKJYEOM-VIFPVBQESA-N 0 0 316.386 2.304 50 30 DEEARN C[C@@]1(c2ccco2)NC(=O)N(CC#Cc2ccc(F)cc2)C1=O ZINC000135288006 196460099 /nfs/dbraw/zinc/46/00/99/196460099.db2.gz OVNGTQFTOXXUQB-KRWDZBQOSA-N 0 0 312.300 2.237 50 30 DEEARN COC[C@@](C)(C#N)NC(=O)c1ccc(N2CCCCC2)cc1 ZINC000269574074 225383721 /nfs/dbraw/zinc/38/37/21/225383721.db2.gz IZMQCPMWXQZXKU-QGZVFWFLSA-N 0 0 301.390 2.335 50 30 DEEARN C#Cc1cccc(NC(=O)CNC(=O)Nc2ccc(OC)cc2)c1 ZINC000047324210 424824668 /nfs/dbraw/zinc/82/46/68/424824668.db2.gz BEEUOMWUZNHHHS-UHFFFAOYSA-N 0 0 323.352 2.437 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@@H](C)CC1(C)C ZINC000048275159 424832000 /nfs/dbraw/zinc/83/20/00/424832000.db2.gz SASATIREXPCPCK-JTQLQIEISA-N 0 0 301.390 2.195 50 30 DEEARN O=C1NC(=Cc2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000102402417 424847674 /nfs/dbraw/zinc/84/76/74/424847674.db2.gz XTQNRYWCRVIUTO-SAXGTCMASA-N 0 0 304.349 2.400 50 30 DEEARN C=CCOc1ccc(C(=O)N2CCCC[C@H]2C(=O)OC)cc1 ZINC000058363791 276906296 /nfs/dbraw/zinc/90/62/96/276906296.db2.gz VMVGNSOODMTHPQ-HNNXBMFYSA-N 0 0 303.358 2.419 50 30 DEEARN COC(=O)COc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2 ZINC000013692621 277324210 /nfs/dbraw/zinc/32/42/10/277324210.db2.gz CURGRGHRQTWJAU-UHFFFAOYSA-N 0 0 318.373 2.480 50 30 DEEARN COC(=O)[C@H]1C(=O)C(=CNc2ccccc2O)C(=O)CC1(C)C ZINC000100319001 277387286 /nfs/dbraw/zinc/38/72/86/277387286.db2.gz ZLRQPQJQQWQPOM-ATWMFIQVSA-N 0 0 317.341 2.045 50 30 DEEARN CC(C)(C)c1ccc([C@@H](C#N)NC(=O)CCS(C)(=O)=O)cc1 ZINC000095982280 278561240 /nfs/dbraw/zinc/56/12/40/278561240.db2.gz QXUKABREANEQAH-CQSZACIVSA-N 0 0 322.430 2.100 50 30 DEEARN Cc1c([N+](=O)[O-])cc(C#N)cc1N1CCC2(CC1)OCCO2 ZINC000051765634 280258153 /nfs/dbraw/zinc/25/81/53/280258153.db2.gz WOYLMNMTXQLLIF-UHFFFAOYSA-N 0 0 303.318 2.118 50 30 DEEARN O=C1Nc2ccccc2/C1=N\N1CCN(c2ccccc2)CC1 ZINC000002844786 280303511 /nfs/dbraw/zinc/30/35/11/280303511.db2.gz JMYSWOYKPKPTLN-UHFFFAOYSA-N 0 0 306.369 2.165 50 30 DEEARN Cc1nnc(Cn2cc(C#N)c(=O)c3cc(Cl)ccc32)o1 ZINC000084291599 293826793 /nfs/dbraw/zinc/82/67/93/293826793.db2.gz NDJORSJUPAVLDR-UHFFFAOYSA-N 0 0 300.705 2.266 50 30 DEEARN N#CCc1ccc(NC(=O)[C@@H]2CCCCC(=O)N2)c(Cl)c1 ZINC000408519963 294812629 /nfs/dbraw/zinc/81/26/29/294812629.db2.gz ZNTBKDZQFYFVBQ-ZDUSSCGKSA-N 0 0 305.765 2.403 50 30 DEEARN Cc1n[nH]c(C)c1-c1c(C)c(-c2cnn(C)c2)nc(N)c1C#N ZINC000071750918 302477333 /nfs/dbraw/zinc/47/73/33/302477333.db2.gz MFOBYZQFDCTFPF-UHFFFAOYSA-N 0 0 307.361 2.251 50 30 DEEARN C[C@H](c1ccccc1)n1cnnc1SCC(=O)NCCC#N ZINC000053839987 331769362 /nfs/dbraw/zinc/76/93/62/331769362.db2.gz GALNAPGFUVKKNW-GFCCVEGCSA-N 0 0 315.402 2.009 50 30 DEEARN N#Cc1c(N)nc2c(c1-c1ccc(O)c(O)c1)N1CCC2CC1 ZINC000102428549 332225697 /nfs/dbraw/zinc/22/56/97/332225697.db2.gz GPPGSBXHFXCDLL-UHFFFAOYSA-N 0 0 308.341 2.311 50 30 DEEARN C#CCOc1ccc(C(=O)N(C)Cc2cccc(C(N)=O)c2)cc1 ZINC000096422301 337382069 /nfs/dbraw/zinc/38/20/69/337382069.db2.gz LRMHWCQQWYKQAD-UHFFFAOYSA-N 0 0 322.364 2.070 50 30 DEEARN Cc1nnc(S(=O)(=O)CCCC#N)n1[C@@H]1CCC[C@H](C)C1 ZINC000097097895 337382188 /nfs/dbraw/zinc/38/21/88/337382188.db2.gz NJKOKYDGXNOYCH-WCQYABFASA-N 0 0 310.423 2.415 50 30 DEEARN Cc1occc1SCC(=O)N1CCN([C@H](C#N)C(C)C)CC1 ZINC000131329817 337383114 /nfs/dbraw/zinc/38/31/14/337383114.db2.gz YRMOCRDRUPVXCD-CQSZACIVSA-N 0 0 321.446 2.373 50 30 DEEARN C#CCOc1ccc(CCNC(=O)NCc2ccccn2)cc1 ZINC000065620902 518322836 /nfs/dbraw/zinc/32/28/36/518322836.db2.gz GJEZCCNZXRFOEO-UHFFFAOYSA-N 0 0 309.369 2.136 50 30 DEEARN C#Cc1cccc(NC(=O)CCNC(=O)NCc2ccccc2)c1 ZINC000023010225 518361724 /nfs/dbraw/zinc/36/17/24/518361724.db2.gz WXDFMJMPLPDDIB-UHFFFAOYSA-N 0 0 321.380 2.496 50 30 DEEARN C=CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)NCCc1ccccc1 ZINC000002894558 518929378 /nfs/dbraw/zinc/92/93/78/518929378.db2.gz WZLISVKYLHLYFT-IRXDYDNUSA-N 0 0 312.413 2.230 50 30 DEEARN C=CCNC(=O)c1ccc(N[C@@H](C)Cn2nc(C)cc2C)nc1 ZINC000095403118 518935887 /nfs/dbraw/zinc/93/58/87/518935887.db2.gz NKAJRVQUTZYWPQ-ZDUSSCGKSA-N 0 0 313.405 2.311 50 30 DEEARN C=CCNS(=O)(=O)c1ccc(C(=O)NC(C)(C)CC)cc1 ZINC000032904824 518955695 /nfs/dbraw/zinc/95/56/95/518955695.db2.gz YYWXQXGGDNQKLQ-UHFFFAOYSA-N 0 0 310.419 2.069 50 30 DEEARN CCOC(=O)NCCC(=O)N[C@@H](C#N)c1cccc(Cl)c1 ZINC000068358775 520981162 /nfs/dbraw/zinc/98/11/62/520981162.db2.gz PVFJMNQWKAXDGF-LBPRGKRZSA-N 0 0 309.753 2.157 50 30 DEEARN CCOc1ccc(NC(=O)CNC(=O)C2(C#N)CCCC2)cc1 ZINC000058245483 521059931 /nfs/dbraw/zinc/05/99/31/521059931.db2.gz GHZIYJOJNPTXKS-UHFFFAOYSA-N 0 0 315.373 2.224 50 30 DEEARN CCC(=O)Nc1cccc(OCC(=O)N2CCC[C@H](C#N)C2)c1 ZINC000020865078 521225119 /nfs/dbraw/zinc/22/51/19/521225119.db2.gz WSNOZCGENWCILE-CYBMUJFWSA-N 0 0 315.373 2.176 50 30 DEEARN COCCn1c(SCCCC#N)nnc1-c1ccncc1 ZINC000040456880 522072587 /nfs/dbraw/zinc/07/25/87/522072587.db2.gz CVZJFAGAOBTFJY-UHFFFAOYSA-N 0 0 303.391 2.382 50 30 DEEARN CN(CCOc1ccccc1)c1ncnc2c1cnn2CCC#N ZINC000065533149 522919534 /nfs/dbraw/zinc/91/95/34/522919534.db2.gz HCNNFYKPUMMEBY-UHFFFAOYSA-N 0 0 322.372 2.255 50 30 DEEARN COCCOC(=NC(=O)c1cccc(F)c1)NCc1ccco1 ZINC000004461102 523967872 /nfs/dbraw/zinc/96/78/72/523967872.db2.gz YGSOQAFTIRDPJM-UHFFFAOYSA-N 0 0 320.320 2.368 50 30 DEEARN Cc1cc(C)c(C)c(OCC(=O)ONC(=N)c2cccnc2)c1 ZINC000018161846 524247989 /nfs/dbraw/zinc/24/79/89/524247989.db2.gz LLWQTYQUSRUIBH-UHFFFAOYSA-N 0 0 313.357 2.249 50 30 DEEARN Cc1ccccc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000008411852 525042205 /nfs/dbraw/zinc/04/22/05/525042205.db2.gz LKWVDMUZEQCGQA-VXLYETTFSA-N 0 0 315.352 2.207 50 30 DEEARN C[C@@](C#N)(NC(=O)CSc1nnc(C2CC2)s1)C1CC1 ZINC000080618048 525739089 /nfs/dbraw/zinc/73/90/89/525739089.db2.gz ZADQGVJOZSBGKM-ZDUSSCGKSA-N 0 0 308.432 2.316 50 30 DEEARN C[C@H](C#N)CN(C)C(=O)[C@@H](c1ccccc1)N1CCSCC1 ZINC000065523107 525916952 /nfs/dbraw/zinc/91/69/52/525916952.db2.gz CDWUXAQWXVSRCK-GDBMZVCRSA-N 0 0 317.458 2.395 50 30 DEEARN Cc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1 ZINC000008411856 525965491 /nfs/dbraw/zinc/96/54/91/525965491.db2.gz SKETUKXGUWNDBU-VXLYETTFSA-N 0 0 315.352 2.207 50 30 DEEARN Cc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1C ZINC000002995014 525967836 /nfs/dbraw/zinc/96/78/36/525967836.db2.gz BHIXJUSWTUPNCZ-UHFFFAOYSA-N 0 0 300.362 2.294 50 30 DEEARN C[C@H]1CC(=O)c2c1c(Cl)ccc2OCC(=O)NCCC#N ZINC000031857029 526217377 /nfs/dbraw/zinc/21/73/77/526217377.db2.gz CPCFQMUQJKDRBO-VIFPVBQESA-N 0 0 306.749 2.439 50 30 DEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccccn1 ZINC000024049995 526275930 /nfs/dbraw/zinc/27/59/30/526275930.db2.gz QDSQFIKGAONECR-UHFFFAOYSA-N 0 0 311.389 2.058 50 30 DEEARN N#CCSCCCN1CCN(C(=O)c2ccccc2F)CC1 ZINC000080631071 526476957 /nfs/dbraw/zinc/47/69/57/526476957.db2.gz OSWAVADPWISZBG-UHFFFAOYSA-N 0 0 321.421 2.230 50 30 DEEARN NC(=NOCC(=O)N1CCCc2ccccc21)c1ccccc1 ZINC000020887352 526810134 /nfs/dbraw/zinc/81/01/34/526810134.db2.gz ODWUOZOQFLFXNB-UHFFFAOYSA-N 0 0 309.369 2.303 50 30 DEEARN CC(C)[C@@H](NC(=O)c1ccccc1)c1nnn(CCCC#N)n1 ZINC000096409200 528573574 /nfs/dbraw/zinc/57/35/74/528573574.db2.gz SLSIQMHIEXLSNG-CQSZACIVSA-N 0 0 312.377 2.104 50 30 DEEARN COc1cc(C=NNc2ccccn2)cc(OC)c1OC(C)=O ZINC000254554700 685197380 /nfs/dbraw/zinc/19/73/80/685197380.db2.gz XDVLOBSJISNBOG-UHFFFAOYSA-N 0 0 315.329 2.470 50 30 DEEARN CC[C@@H](CC#N)NC(=O)C=C(Br)Br ZINC000585135539 790330119 /nfs/dbraw/zinc/33/01/19/790330119.db2.gz POWONWOCBGEMRH-LURJTMIESA-N 0 0 309.989 2.426 50 30 DEEARN C=CC[C@@]1(CO)CCC[N@H+](Cc2cccc(OCC(=O)[O-])c2)C1 ZINC000219568124 789685078 /nfs/dbraw/zinc/68/50/78/789685078.db2.gz OVAFTMFTLQCSKO-GOSISDBHSA-N 0 0 319.401 2.301 50 30 DEEARN O=C1CSC(=S)N1N=C/C=C\c1ccccc1[N+](=O)[O-] ZINC000585656421 791836311 /nfs/dbraw/zinc/83/63/11/791836311.db2.gz FUPGXHLHWHUSHG-PNTBJLPLSA-N 0 0 307.356 2.454 50 30 DEEARN N#Cc1cccc(NC(=O)NCCCc2csc(N)n2)c1 ZINC000952868869 792785516 /nfs/dbraw/zinc/78/55/16/792785516.db2.gz BOSGQEMXRQBINK-UHFFFAOYSA-N 0 0 301.375 2.351 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@@H](c3nnco3)C2)N=N1 ZINC000952879746 792793005 /nfs/dbraw/zinc/79/30/05/792793005.db2.gz ANJOGZYCJRSQIG-GFCCVEGCSA-N 0 0 301.350 2.131 50 30 DEEARN C#CCCC1(CCC(=O)NC[C@H](c2ccco2)N(C)C)N=N1 ZINC000952880536 792794602 /nfs/dbraw/zinc/79/46/02/792794602.db2.gz GNROEYWCGBBUPR-CYBMUJFWSA-N 0 0 302.378 2.354 50 30 DEEARN C#CC[C@H]1CCCN(c2nnnn2[C@@H]2CCOC(C)(C)C2)C1 ZINC000952880599 792794634 /nfs/dbraw/zinc/79/46/34/792794634.db2.gz WIPMASMAHLEHBY-UONOGXRCSA-N 0 0 303.410 2.043 50 30 DEEARN C#CCCC1(CCC(=O)N[C@@H]2CCN(c3ccccn3)C2)N=N1 ZINC000952880824 792795209 /nfs/dbraw/zinc/79/52/09/792795209.db2.gz ISYYQKRFXZEAFX-CQSZACIVSA-N 0 0 311.389 2.132 50 30 DEEARN C#CCCC1(CCC(=O)Nc2cnn([C@H]3CCOC3)c2C)N=N1 ZINC000952881552 792795604 /nfs/dbraw/zinc/79/56/04/792795604.db2.gz NRMLTHQQOUSUHX-ZDUSSCGKSA-N 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C=CCn1c(=O)oc2ccc(C(=O)Nc3nccs3)cc21 ZINC000015729902 182013778 /nfs/dbraw/zinc/01/37/78/182013778.db2.gz BOOPEKAKTQXBOH-UHFFFAOYSA-N 0 0 301.327 2.489 50 30 DEEARN O=C(Nc1ccccc1C#Cc1ccccc1)[C@@H]1CCC(=O)N1 ZINC000076093720 284369177 /nfs/dbraw/zinc/36/91/77/284369177.db2.gz LCSGSBLSOYHZKN-KRWDZBQOSA-N 0 0 304.349 2.304 50 30 DEEARN CCOc1cc(C#N)ccc1OCn1nnc2ccccc2c1=O ZINC000016670497 182056459 /nfs/dbraw/zinc/05/64/59/182056459.db2.gz SWRWJLFORUFZTD-UHFFFAOYSA-N 0 0 322.324 2.098 50 30 DEEARN COc1cc(C#N)ccc1OCc1nnnn1-c1ccccc1 ZINC000017718805 182085302 /nfs/dbraw/zinc/08/53/02/182085302.db2.gz LCVPRDWXPZJGRE-UHFFFAOYSA-N 0 0 307.313 2.122 50 30 DEEARN N#Cc1cccnc1NCc1ccc(CN2CCOCC2)cc1 ZINC000018061610 182091494 /nfs/dbraw/zinc/09/14/94/182091494.db2.gz JTAVMIXDJHOVFN-UHFFFAOYSA-N 0 0 308.385 2.398 50 30 DEEARN COc1ccc(NC(=N)Nc2nc(C)cc(C)n2)c(OC)c1 ZINC000018068474 182092045 /nfs/dbraw/zinc/09/20/45/182092045.db2.gz PCNBTDSMRUMXKS-UHFFFAOYSA-N 0 0 301.350 2.169 50 30 DEEARN N#CCCN(Cc1cccnc1)CN1C(=O)c2ccccc2C1=O ZINC000020230659 182199470 /nfs/dbraw/zinc/19/94/70/182199470.db2.gz GXCCCLVXXTXKAI-UHFFFAOYSA-N 0 0 320.352 2.051 50 30 DEEARN C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC000160043330 197381896 /nfs/dbraw/zinc/38/18/96/197381896.db2.gz VMWJAQZDFMAJRI-SAHAZLINSA-N 0 0 315.398 2.457 50 30 DEEARN Cc1csc(CNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)n1 ZINC000021482095 182274221 /nfs/dbraw/zinc/27/42/21/182274221.db2.gz WIMVQOLKJZEDSI-LLVKDONJSA-N 0 0 301.371 2.407 50 30 DEEARN CCOC(=O)c1c(C)[nH]c(C)c1C1=NN/C(=N\C2CC2)SC1 ZINC000021264524 182270214 /nfs/dbraw/zinc/27/02/14/182270214.db2.gz IHMYFLZUELCDEB-UHFFFAOYSA-N 0 0 320.418 2.367 50 30 DEEARN C=CCNC(=O)c1ccc(NN=C2C(=O)Nc3ccccc32)cc1 ZINC000022334705 182318831 /nfs/dbraw/zinc/31/88/31/182318831.db2.gz QNWLZJDISYSGCY-UHFFFAOYSA-N 0 0 320.352 2.371 50 30 DEEARN Cc1cc(NC(=O)[C@H](C)Sc2nc(C)nc(C)c2C#N)no1 ZINC000025961893 182426539 /nfs/dbraw/zinc/42/65/39/182426539.db2.gz FXTRZKYEQDWOLS-VIFPVBQESA-N 0 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/nfs/dbraw/zinc/18/62/20/292186220.db2.gz CDONVRDNYDZUJP-LLVKDONJSA-N 0 0 307.762 2.477 50 30 DEEARN C#C[C@H]1CCCC[C@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000003106338 401721288 /nfs/dbraw/zinc/72/12/88/401721288.db2.gz LZFVJNIEJMFGTK-SMDDNHRTSA-N 0 0 309.343 2.492 50 30 DEEARN NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1 ZINC000003183618 401722503 /nfs/dbraw/zinc/72/25/03/401722503.db2.gz REFJDDYTXQDJRM-NTUHNPAUSA-N 0 0 311.344 2.054 50 30 DEEARN C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3C2(C)C)C1=O ZINC000004029616 401725647 /nfs/dbraw/zinc/72/56/47/401725647.db2.gz WPJZKNKEELCKIC-HNNXBMFYSA-N 0 0 323.396 2.185 50 30 biogenic DEEARN C=C[C@H](C)NC(=S)NN=c1nc(SC)[nH]cc1Cl ZINC000005671431 401730238 /nfs/dbraw/zinc/73/02/38/401730238.db2.gz FNUVRUPYZWSHIS-LURJTMIESA-N 0 0 303.844 2.217 50 30 DEEARN N#CC1(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])CCCC1 ZINC000006881820 401733194 /nfs/dbraw/zinc/73/31/94/401733194.db2.gz NMHCTUOUHWCVIZ-UHFFFAOYSA-N 0 0 307.281 2.065 50 30 DEEARN O=C1Nc2ccccc2/C1=N\NC(=S)NC1CCCCC1 ZINC000007013652 401735322 /nfs/dbraw/zinc/73/53/22/401735322.db2.gz HTNHFARNIZWIGP-UHFFFAOYSA-N 0 0 302.403 2.140 50 30 DEEARN CN(CCOc1ccccc1)S(=O)(=O)c1ccccc1C#N ZINC000007215149 401737893 /nfs/dbraw/zinc/73/78/93/401737893.db2.gz GOFDUNRQUSNLCZ-UHFFFAOYSA-N 0 0 316.382 2.258 50 30 DEEARN COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1 ZINC000000139989 401688445 /nfs/dbraw/zinc/68/84/45/401688445.db2.gz VXNYDOWOXFFSOQ-UHFFFAOYSA-N 0 0 311.384 2.088 50 30 DEEARN Cc1nnc(N2CCc3cnc(C(C)C)nc3C2)c(C#N)c1C ZINC000071880189 401691659 /nfs/dbraw/zinc/69/16/59/401691659.db2.gz MKYIGDQGZFTGJP-UHFFFAOYSA-N 0 0 308.389 2.441 50 30 DEEARN NS(=O)(=O)c1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000000296023 401693484 /nfs/dbraw/zinc/69/34/84/401693484.db2.gz RQYZWBKWFKVNDK-ZHACJKMWSA-N 0 0 302.355 2.143 50 30 DEEARN COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OC ZINC000000437159 401698280 /nfs/dbraw/zinc/69/82/80/401698280.db2.gz NREKWUSSKKIKRO-LFIBNONCSA-N 0 0 320.370 2.016 50 30 DEEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(C)o2)C1=O ZINC000000565366 401701157 /nfs/dbraw/zinc/70/11/57/401701157.db2.gz YPUWZFLZKQBFDD-SFHVURJKSA-N 0 0 309.321 2.028 50 30 DEEARN O=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1csnn1 ZINC000001387632 401706337 /nfs/dbraw/zinc/70/63/37/401706337.db2.gz OZOHYXURIIDMPO-UHFFFAOYSA-N 0 0 318.141 2.347 50 30 DEEARN COC(=O)CN(CC#N)C(=O)c1ccc(SC(F)F)cc1 ZINC000072291711 401706674 /nfs/dbraw/zinc/70/66/74/401706674.db2.gz NPUIPROUMWYNOY-UHFFFAOYSA-N 0 0 314.313 2.140 50 30 DEEARN N#CCCN(c1ccccc1)S(=O)(=O)C[C@H]1CCCCO1 ZINC000076937441 401801153 /nfs/dbraw/zinc/80/11/53/401801153.db2.gz ORCCVROGCSNTHX-OAHLLOKOSA-N 0 0 308.403 2.306 50 30 DEEARN CCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1 ZINC000013635244 401802217 /nfs/dbraw/zinc/80/22/17/401802217.db2.gz GWTHRDOBDZCSLM-GZTJUZNOSA-N 0 0 307.419 2.130 50 30 DEEARN N#Cc1ccccc1C=CC(=O)Nc1nc(-c2ccccc2)n[nH]1 ZINC000008775823 401757112 /nfs/dbraw/zinc/75/71/12/401757112.db2.gz PHOXBPURVNFIKF-ZHACJKMWSA-N 0 0 315.336 2.417 50 30 DEEARN C=CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1 ZINC000010148990 401768654 /nfs/dbraw/zinc/76/86/54/401768654.db2.gz LYDSPKBEWLBBMW-UHFFFAOYSA-N 0 0 321.768 2.147 50 30 DEEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@@]1(CC)CCC(=O)N1 ZINC000011966873 401778160 /nfs/dbraw/zinc/77/81/60/401778160.db2.gz RQGCWYHFXFTLJS-YOEHRIQHSA-N 0 0 322.449 2.213 50 30 DEEARN O=C1CCCC2=Nc3nnnn3[C@@H](c3cccc(Cl)c3)C12 ZINC000012348978 401783668 /nfs/dbraw/zinc/78/36/68/401783668.db2.gz JICDWVZSYJNFPF-ZDUSSCGKSA-N 0 0 301.737 2.349 50 30 DEEARN C=CCNc1ncnc2sc(C(=O)N(CC)CCO)c(C)c21 ZINC000012509832 401786957 /nfs/dbraw/zinc/78/69/57/401786957.db2.gz NHMTWKFEFTWJHZ-UHFFFAOYSA-N 0 0 320.418 2.052 50 30 DEEARN C=CC[C@H]1S/C(=N/N=C/c2ccc(N(C)C)cc2)NC1=O ZINC000012843874 401792279 /nfs/dbraw/zinc/79/22/79/401792279.db2.gz ZAILFKFWNRWEBU-BVTUPMQUSA-N 0 0 302.403 2.250 50 30 DEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)CCC)c1 ZINC000023200003 401827616 /nfs/dbraw/zinc/82/76/16/401827616.db2.gz BKYXNMXRJJMKSS-GFCCVEGCSA-N 0 0 310.419 2.069 50 30 DEEARN N#Cc1ccnc(N2CCN(c3ncnc4ccccc43)CC2)c1 ZINC000025523172 401835765 /nfs/dbraw/zinc/83/57/65/401835765.db2.gz BWTUMWKCSWSGSZ-UHFFFAOYSA-N 0 0 316.368 2.223 50 30 DEEARN Cc1nc(C#N)c(NC[C@H](c2cccs2)N2CCOCC2)o1 ZINC000027794048 401847400 /nfs/dbraw/zinc/84/74/00/401847400.db2.gz HZUYCVLSONVVDS-CYBMUJFWSA-N 0 0 318.402 2.402 50 30 DEEARN N#Cc1nc(C2CC2)oc1N1CCN(CCc2ccncc2)CC1 ZINC000029225130 401855137 /nfs/dbraw/zinc/85/51/37/401855137.db2.gz IZWSYXPEJDEBMJ-UHFFFAOYSA-N 0 0 323.400 2.183 50 30 DEEARN Cc1nnc(N(C)C[C@@H]2COc3ccccc3O2)c(C#N)c1C ZINC000029525285 401856701 /nfs/dbraw/zinc/85/67/01/401856701.db2.gz ZPKQOSPZBMTBAD-CYBMUJFWSA-N 0 0 310.357 2.241 50 30 DEEARN N#Cc1cnc(N2CCCC[C@@H]2CNC(=O)c2ccccc2)cn1 ZINC000133464476 401887741 /nfs/dbraw/zinc/88/77/41/401887741.db2.gz HIDVQAIITPBUQW-MRXNPFEDSA-N 0 0 321.384 2.137 50 30 DEEARN C=C(C)CN1C(=O)CSc2nnc(COc3ccccc3)n21 ZINC000034809954 401893931 /nfs/dbraw/zinc/89/39/31/401893931.db2.gz NSHUYLNDCXXBCB-UHFFFAOYSA-N 0 0 316.386 2.004 50 30 DEEARN C#CCNC(=O)c1nc(-c2ccco2)n(-c2cccc(C)c2)n1 ZINC000034911538 401894464 /nfs/dbraw/zinc/89/44/64/401894464.db2.gz FOSOYZFDMUWUGX-UHFFFAOYSA-N 0 0 306.325 2.199 50 30 DEEARN CC(C)(C)[C@H](C#N)NC(=O)c1cnc(-c2ncccn2)s1 ZINC000085438262 401916153 /nfs/dbraw/zinc/91/61/53/401916153.db2.gz NTKQIUVSQNLIHB-JTQLQIEISA-N 0 0 301.375 2.268 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1N[C@H]1CCCN(c2ncccn2)C1 ZINC000044976636 401952646 /nfs/dbraw/zinc/95/26/46/401952646.db2.gz SFZLHYFJULACPH-ZDUSSCGKSA-N 0 0 324.344 2.337 50 30 DEEARN COCCNC(=O)[C@H](CC(C)C)Nc1cccc(F)c1C#N ZINC000089856468 401968416 /nfs/dbraw/zinc/96/84/16/401968416.db2.gz IQHLOMOOWWVMNG-HNNXBMFYSA-N 0 0 307.369 2.287 50 30 DEEARN C[C@@H]1CN(c2ccc(CNc3ncccc3C#N)cn2)CCO1 ZINC000052245529 402040873 /nfs/dbraw/zinc/04/08/73/402040873.db2.gz WRLWOVODHBZDTR-CYBMUJFWSA-N 0 0 309.373 2.185 50 30 DEEARN Cc1nn(C(C)(C)C)c(=O)n1CCOc1ccccc1C#N ZINC000095997485 402045225 /nfs/dbraw/zinc/04/52/25/402045225.db2.gz AOGCYDFFVSHYLU-UHFFFAOYSA-N 0 0 300.362 2.059 50 30 DEEARN CCS(=O)(=O)Nc1ccc(C(=O)/C=C\c2cnn(C)c2)cc1 ZINC000096035677 402047545 /nfs/dbraw/zinc/04/75/45/402047545.db2.gz WAQNBGHWLCIMRL-WTKPLQERSA-N 0 0 319.386 2.078 50 30 DEEARN C=C(C)COc1ccc(C(=O)NC[C@@H](C)n2cncn2)cc1 ZINC000055254192 402078463 /nfs/dbraw/zinc/07/84/63/402078463.db2.gz GKARJRVYBWMWTL-CYBMUJFWSA-N 0 0 300.362 2.224 50 30 DEEARN COc1ccccc1N1CCC[C@H](Nc2nccnc2C#N)C1 ZINC000096409554 402079273 /nfs/dbraw/zinc/07/92/73/402079273.db2.gz NGPALNVSYIVLFE-ZDUSSCGKSA-N 0 0 309.373 2.438 50 30 DEEARN N#Cc1cc(F)c(N[C@@H]2CC(=O)N(CC(F)(F)F)C2)c(F)c1 ZINC000096413761 402080544 /nfs/dbraw/zinc/08/05/44/402080544.db2.gz ZJPWQGAQMWLIMR-MRVPVSSYSA-N 0 0 319.233 2.412 50 30 DEEARN N#Cc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1 ZINC000055564334 402084313 /nfs/dbraw/zinc/08/43/13/402084313.db2.gz ZGHHKHRCRUYHMN-UHFFFAOYSA-N 0 0 320.396 2.319 50 30 DEEARN N#Cc1cccnc1N1CCCN(C(=O)[C@H]2CC=CCC2)CC1 ZINC000055740892 402085652 /nfs/dbraw/zinc/08/56/52/402085652.db2.gz GYBSFEXYRPCQDP-HNNXBMFYSA-N 0 0 310.401 2.348 50 30 DEEARN Cc1ccc(S(=O)(=O)NC[C@H](C)C#N)cc1Br ZINC000096451080 402090460 /nfs/dbraw/zinc/09/04/60/402090460.db2.gz ARLUPFMDOTVPPR-MRVPVSSYSA-N 0 0 317.208 2.196 50 30 DEEARN C[C@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1cccc(C#N)c1 ZINC000096484587 402094568 /nfs/dbraw/zinc/09/45/68/402094568.db2.gz XFFANPDHBCAZFH-RCBQFDQVSA-N 0 0 301.390 2.422 50 30 DEEARN N#Cc1ccc(NCC(=O)N2CCc3ccc(O)cc3C2)cc1 ZINC000064724419 402121193 /nfs/dbraw/zinc/12/11/93/402121193.db2.gz HPHWQQAQFUPHSC-UHFFFAOYSA-N 0 0 307.353 2.261 50 30 DEEARN C=CCNS(=O)(=O)c1cc(F)c(Br)cc1OC ZINC000096500055 402097670 /nfs/dbraw/zinc/09/76/70/402097670.db2.gz UOGJCBDUDMUUCV-UHFFFAOYSA-N 0 0 324.171 2.061 50 30 DEEARN CC(C)[C@@H](C)NC(=O)C1CCN(c2ncccc2C#N)CC1 ZINC000058180059 402098648 /nfs/dbraw/zinc/09/86/48/402098648.db2.gz IFDGGSWKZWILDR-CYBMUJFWSA-N 0 0 300.406 2.330 50 30 DEEARN CC(C)(C)N(CC(N)=O)Cc1ccc(C#N)cc1Br ZINC000097047164 402102383 /nfs/dbraw/zinc/10/23/83/402102383.db2.gz UNZAETNEOBNFFC-UHFFFAOYSA-N 0 0 324.222 2.407 50 30 DEEARN Cc1cc(C)n(-c2ccc(Cn3cnc(C#N)c3C#N)cc2)n1 ZINC000097050367 402102999 /nfs/dbraw/zinc/10/29/99/402102999.db2.gz ABOKCIOGNHVWIW-UHFFFAOYSA-N 0 0 302.341 2.477 50 30 DEEARN C=CCN1CCN(C(=O)COc2ccccc2)c2cccnc21 ZINC000064929689 402121952 /nfs/dbraw/zinc/12/19/52/402121952.db2.gz BCDYFBKAASDUQW-UHFFFAOYSA-N 0 0 309.369 2.500 50 30 DEEARN N#Cc1ncn(Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)c1C#N ZINC000097146341 402111562 /nfs/dbraw/zinc/11/15/62/402111562.db2.gz FBYMLBRMMIYMLV-UHFFFAOYSA-N 0 0 320.268 2.238 50 30 DEEARN CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2C#N)CC1 ZINC000063110840 402111607 /nfs/dbraw/zinc/11/16/07/402111607.db2.gz HKLMFMWWXKLTRY-UHFFFAOYSA-N 0 0 315.373 2.428 50 30 DEEARN N#Cc1cccc(N2CCC(CO)(Nc3ccccc3)CC2)n1 ZINC000097229749 402118590 /nfs/dbraw/zinc/11/85/90/402118590.db2.gz LIBYKBLDYMWTRR-UHFFFAOYSA-N 0 0 308.385 2.397 50 30 DEEARN CCC(CC)CN(CC)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000101130014 402143831 /nfs/dbraw/zinc/14/38/31/402143831.db2.gz XZWWQBDACDDQSB-MSUUIHNZSA-N 0 0 321.421 2.188 50 30 DEEARN CN(CC#N)[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O ZINC000101120809 402143997 /nfs/dbraw/zinc/14/39/97/402143997.db2.gz PSBSEJVUIFDZDB-LBPRGKRZSA-N 0 0 313.279 2.146 50 30 DEEARN CCc1csc(Cn2ccc3nc(O)c(C#N)cc3c2=O)n1 ZINC000067540112 402161926 /nfs/dbraw/zinc/16/19/26/402161926.db2.gz FIOWPJLZAQPQMX-UHFFFAOYSA-N 0 0 312.354 2.041 50 30 DEEARN CCn1ccnc1CN1CCN(Cc2cccc(C#N)c2)CC1 ZINC000069436732 402223369 /nfs/dbraw/zinc/22/33/69/402223369.db2.gz RVGPFRFQFGMSJC-UHFFFAOYSA-N 0 0 309.417 2.092 50 30 DEEARN N#Cc1ccc(N2CCN(CCc3ccncc3)CC2)c(F)c1 ZINC000069453647 402224685 /nfs/dbraw/zinc/22/46/85/402224685.db2.gz WAWUECJTXQEBJV-UHFFFAOYSA-N 0 0 310.376 2.457 50 30 DEEARN CCc1nn(C[C@H](O)c2ccc(F)cc2)c(=O)c(C#N)c1CC ZINC000069660477 402236880 /nfs/dbraw/zinc/23/68/80/402236880.db2.gz UNMVWMTUTARLDL-INIZCTEOSA-N 0 0 315.348 2.112 50 30 DEEARN CCOc1ccc(C#N)cc1NC(=O)c1n[nH]c(C)c1[N+](=O)[O-] ZINC000069812944 402245462 /nfs/dbraw/zinc/24/54/62/402245462.db2.gz NCDPRQAOKTULGU-UHFFFAOYSA-N 0 0 315.289 2.149 50 30 DEEARN COc1ccc(C(=O)OCc2cc(C#N)n(C)c2)c(OC)c1 ZINC000225689279 402321971 /nfs/dbraw/zinc/32/19/71/402321971.db2.gz BNEGBUVNABENHS-UHFFFAOYSA-N 0 0 300.314 2.271 50 30 DEEARN CN1CCCc2cc(CNC(=O)c3cc(C#N)ccn3)ccc21 ZINC000225802468 402323678 /nfs/dbraw/zinc/32/36/78/402323678.db2.gz LOGJURWTLKGCML-UHFFFAOYSA-N 0 0 306.369 2.266 50 30 DEEARN CC(C)(O)C#Cc1cccc(C(=O)NCCc2cscn2)c1 ZINC000215640865 402284214 /nfs/dbraw/zinc/28/42/14/402284214.db2.gz YXNRXZPARWXGGW-UHFFFAOYSA-N 0 0 314.410 2.238 50 30 DEEARN C[C@H](Cc1ccco1)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N ZINC000218531478 402296188 /nfs/dbraw/zinc/29/61/88/402296188.db2.gz DGHTZTXVBIFUFF-LLVKDONJSA-N 0 0 322.368 2.299 50 30 DEEARN CN(C)S(=O)(=O)c1cccc(NCc2ccc(C#N)o2)c1 ZINC000161051937 402370740 /nfs/dbraw/zinc/37/07/40/402370740.db2.gz MMFLLPRTNIMUHZ-UHFFFAOYSA-N 0 0 305.359 2.014 50 30 DEEARN C=C(C)CS(=O)(=O)N1CCO[C@]2(CCc3ccccc32)C1 ZINC000189765812 402557482 /nfs/dbraw/zinc/55/74/82/402557482.db2.gz XHTVYDWCVMWWLJ-MRXNPFEDSA-N 0 0 307.415 2.066 50 30 DEEARN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCO[C@@]2(CCSC2)C1 ZINC000253421408 402665389 /nfs/dbraw/zinc/66/53/89/402665389.db2.gz VNODTRHLNMZULQ-NHIYQJMISA-N 0 0 311.447 2.139 50 30 DEEARN COc1cccc(C=Nn2c(C)cc(C)c(C#N)c2=O)c1OC ZINC000254770177 402671690 /nfs/dbraw/zinc/67/16/90/402671690.db2.gz ZSSPLDIXJWIAMK-UHFFFAOYSA-N 0 0 311.341 2.236 50 30 DEEARN C[C@]1(O)CCOC2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1 ZINC000257190198 402701897 /nfs/dbraw/zinc/70/18/97/402701897.db2.gz LJTWWNSDJNJJGO-KRWDZBQOSA-N 0 0 314.385 2.094 50 30 DEEARN C[C@H](C#N)CN(C)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-] ZINC000271683859 402882560 /nfs/dbraw/zinc/88/25/60/402882560.db2.gz ZONOKBJVKZMEEB-SNVBAGLBSA-N 0 0 302.334 2.083 50 30 DEEARN N#CC1(c2nc([C@@H]3CC(=O)N(CC4CCC4)C3)no2)CCC1 ZINC000273855806 403027922 /nfs/dbraw/zinc/02/79/22/403027922.db2.gz GNWVHMILHYMQEA-GFCCVEGCSA-N 0 0 300.362 2.131 50 30 DEEARN CC(C)c1ccc(C#N)c(N2CC[C@H]3[C@H](C2)OCc2cnnn23)n1 ZINC000299771332 403570932 /nfs/dbraw/zinc/57/09/32/403570932.db2.gz WHFQSUIDJINNFX-HOTGVXAUSA-N 0 0 324.388 2.018 50 30 DEEARN C=CC[C@@H]1N(C(=O)CCC(=O)N2CCOCC2)CCCC1(C)C ZINC000347457146 403717249 /nfs/dbraw/zinc/71/72/49/403717249.db2.gz YNLYSSSXXNNDMU-HNNXBMFYSA-N 0 0 322.449 2.219 50 30 DEEARN C=CCN(C)c1nnc([C@@H]2CCCO2)n1C[C@@H]1CCCCO1 ZINC000296138284 404111621 /nfs/dbraw/zinc/11/16/21/404111621.db2.gz XORZAUXXOXTAQT-KBPBESRZSA-N 0 0 306.410 2.321 50 30 DEEARN CSC1(C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)CC1 ZINC000373719188 404569242 /nfs/dbraw/zinc/56/92/42/404569242.db2.gz KWWQZOAQAREIPF-AWEZNQCLSA-N 0 0 302.399 2.354 50 30 DEEARN COCCCNC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426734554 405377006 /nfs/dbraw/zinc/37/70/06/405377006.db2.gz ULMFLTFNFNVIOC-UHFFFAOYSA-N 0 0 301.390 2.290 50 30 DEEARN CC[C@H]1[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N ZINC000585114912 405868677 /nfs/dbraw/zinc/86/86/77/405868677.db2.gz FGMCUOHQZRAKKJ-GWCFXTLKSA-N 0 0 323.374 2.276 50 30 DEEARN CS(=O)(=O)c1nc2ccccc2n1Cc1ccc(C#N)cc1 ZINC000009112790 286645327 /nfs/dbraw/zinc/64/53/27/286645327.db2.gz IHKZJNMDTWEQDK-UHFFFAOYSA-N 0 0 311.366 2.360 50 30 DEEARN Cc1nc2ccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)cc2s1 ZINC000132212264 196236224 /nfs/dbraw/zinc/23/62/24/196236224.db2.gz OBSJZEDRKJYEOM-SECBINFHSA-N 0 0 316.386 2.304 50 30 DEEARN C[C@@H](C#N)CN(C)CCS(=O)(=O)c1ccc(Cl)cc1 ZINC000049001139 424836017 /nfs/dbraw/zinc/83/60/17/424836017.db2.gz VMNOGKZSCMCKCC-NSHDSACASA-N 0 0 300.811 2.205 50 30 DEEARN CCc1nnc([C@@H]2CN([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000107323035 424850163 /nfs/dbraw/zinc/85/01/63/424850163.db2.gz AKJZLVJVELFGCC-DOMZBBRYSA-N 0 0 311.389 2.373 50 30 DEEARN CC1=CC(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C(C)C1=O ZINC000000265606 276177689 /nfs/dbraw/zinc/17/76/89/276177689.db2.gz BKQOJOMYPNDDPF-UHFFFAOYSA-N 0 0 320.326 2.200 50 30 DEEARN CN1CC[C@H](Nc2cc(C#N)c3cc(Cl)ccc3n2)C1=O ZINC000078021111 277173738 /nfs/dbraw/zinc/17/37/38/277173738.db2.gz AVNYFXKFFJSNKO-ZDUSSCGKSA-N 0 0 300.749 2.402 50 30 DEEARN CN1Cc2sc3c(c2CC1(C)C)c(N=[N+]=[N-])nc1nnnn13 ZINC000019720147 277213090 /nfs/dbraw/zinc/21/30/90/277213090.db2.gz MTTOMBUOZCECTB-UHFFFAOYSA-N 0 0 315.366 2.442 50 30 DEEARN C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 ZINC000333909847 277903888 /nfs/dbraw/zinc/90/38/88/277903888.db2.gz WRAZTUDAKXNMTI-JMSVASOKSA-N 0 0 300.358 2.199 50 30 DEEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@H]2c2ccccc2F)C1 ZINC000000264441 280892304 /nfs/dbraw/zinc/89/23/04/280892304.db2.gz SXHVWWFCLUQPBS-AWEZNQCLSA-N 0 0 313.336 2.470 50 30 DEEARN CN1/C(=C/c2ccc(O)cc2)C(=O)c2ccccc2S1(=O)=O ZINC000009476641 289789598 /nfs/dbraw/zinc/78/95/98/289789598.db2.gz RDPWFYCMGXTBHU-GXDHUFHOSA-N 0 0 315.350 2.250 50 30 DEEARN CN1C(=O)N[C@@H](c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O ZINC000000067237 289850906 /nfs/dbraw/zinc/85/09/06/289850906.db2.gz RMXWBTFGOFPWHN-AWEZNQCLSA-N 0 0 301.302 2.298 50 30 DEEARN NC(=O)c1c(NC(=O)C#Cc2ccccc2)sc2c1CCC2 ZINC000006741424 295168659 /nfs/dbraw/zinc/16/86/59/295168659.db2.gz JPYVKXWXACSVKV-UHFFFAOYSA-N 0 0 310.378 2.326 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)CNc1cc(CO)ccc1Cl ZINC000069508271 331914280 /nfs/dbraw/zinc/91/42/80/331914280.db2.gz VXYFGJZWJBPIIN-OAHLLOKOSA-N 0 0 309.797 2.299 50 30 DEEARN Cc1nc(C#N)c(C#N)n1Cc1noc(-c2ccccc2C)n1 ZINC000097102587 337382318 /nfs/dbraw/zinc/38/23/18/337382318.db2.gz QWILRKABMDCCEL-UHFFFAOYSA-N 0 0 304.313 2.342 50 30 DEEARN N#Cc1ccc(C(=O)N2CCO[C@H](CCc3ccccc3)C2)nc1 ZINC000097374373 337382737 /nfs/dbraw/zinc/38/27/37/337382737.db2.gz LUBNSWIZJVJYKB-QGZVFWFLSA-N 0 0 321.380 2.427 50 30 DEEARN C=CCN(Cc1ccccc1F)C(=O)COC[C@@H]1CCOC1 ZINC000070039306 518786249 /nfs/dbraw/zinc/78/62/49/518786249.db2.gz FXBSDSHSELQPKD-CQSZACIVSA-N 0 0 307.365 2.393 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(C)c(C)c2)CC1 ZINC000020394841 518863858 /nfs/dbraw/zinc/86/38/58/518863858.db2.gz HUSATBFIFJUXBC-INIZCTEOSA-N 0 0 302.418 2.401 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)CN(C)Cc1ccc(Cl)nc1 ZINC000080914785 519828879 /nfs/dbraw/zinc/82/88/79/519828879.db2.gz VMRRIYYJBVCBKW-HNNXBMFYSA-N 0 0 308.813 2.221 50 30 DEEARN CCCn1nnnc1CN(CC)Cc1ccc(C#N)cc1F ZINC000040540159 519896937 /nfs/dbraw/zinc/89/69/37/519896937.db2.gz KZGMLLDEOYFKQL-UHFFFAOYSA-N 0 0 302.357 2.116 50 30 DEEARN COc1ccc(CCCC(=O)NC2(C#N)CCOCC2)cc1F ZINC000084604215 523929932 /nfs/dbraw/zinc/92/99/32/523929932.db2.gz QHQHSLXPSFBEKD-UHFFFAOYSA-N 0 0 320.364 2.346 50 30 DEEARN COc1ccc(Cl)cc1C(=O)ONC(=N)c1cccnc1 ZINC000004454638 524199771 /nfs/dbraw/zinc/19/97/71/524199771.db2.gz XLNLQLASJUYUKH-UHFFFAOYSA-N 0 0 305.721 2.221 50 30 DEEARN COc1ccccc1CC(=N)NOC(=O)c1ccccc1OC ZINC000018276876 524366767 /nfs/dbraw/zinc/36/67/67/524366767.db2.gz KDTXUDXDDYCXKN-UHFFFAOYSA-N 0 0 314.341 2.376 50 30 biogenic DEEARN Cc1ccc([N+](=O)[O-])c(OCC(=O)N[C@](C)(C#N)C2CC2)c1 ZINC000021615279 526065488 /nfs/dbraw/zinc/06/54/88/526065488.db2.gz VKMZITLEUHHPJQ-OAHLLOKOSA-N 0 0 303.318 2.091 50 30 DEEARN N#CC1(C(=O)N2CCN(Cc3ccsc3)CC2)CCCC1 ZINC000032427789 526432125 /nfs/dbraw/zinc/43/21/25/526432125.db2.gz AAEOTTMSQYSDIX-UHFFFAOYSA-N 0 0 303.431 2.476 50 30 DEEARN C=CCOCCCC(=O)Nc1nnc(-c2c[nH]nc2C)s1 ZINC000225447794 526746180 /nfs/dbraw/zinc/74/61/80/526746180.db2.gz WXIAJACZAKPMHT-UHFFFAOYSA-N 0 0 307.379 2.158 50 30 DEEARN Clc1cccc(CN=Nc2cc(N3CCOCC3)ncn2)c1 ZINC000004947114 526974705 /nfs/dbraw/zinc/97/47/05/526974705.db2.gz QBMHQNUBALRXMT-VXLYETTFSA-N 0 0 317.780 2.413 50 30 DEEARN Cc1nc(S(=O)(=O)N(CCC#N)c2cccc(C)c2)cn1C ZINC000069846823 527009437 /nfs/dbraw/zinc/00/94/37/527009437.db2.gz YFBGNNATDZWVKC-UHFFFAOYSA-N 0 0 318.402 2.146 50 30 DEEARN Cn1cc([C@H]2CCCN2C(=O)COc2ccc(CC#N)cc2)cn1 ZINC000069847116 527316451 /nfs/dbraw/zinc/31/64/51/527316451.db2.gz ZRDZUMRBNUNLSH-QGZVFWFLSA-N 0 0 324.384 2.229 50 30 DEEARN CC[C@H](CC#N)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC1 ZINC000408521839 529298800 /nfs/dbraw/zinc/29/88/00/529298800.db2.gz PNPFWEHTXMZJQU-OLZOCXBDSA-N 0 0 309.410 2.488 50 30 DEEARN C#CCCC1(CCC(=O)N2CC3CC2(c2nnc(C)o2)C3)N=N1 ZINC000888096460 635530725 /nfs/dbraw/zinc/53/07/25/635530725.db2.gz VXWZTBQLCVFPJT-UHFFFAOYSA-N 0 0 313.361 2.181 50 30 DEEARN COC(=O)c1ccoc1CON=Cc1ccc(C(=O)OC)cc1 ZINC000263630221 648705419 /nfs/dbraw/zinc/70/54/19/648705419.db2.gz PBCRSWHAGOEPEX-UHFFFAOYSA-N 0 0 317.297 2.404 50 30 DEEARN CO[C@H](C)CS(=O)(=O)N(c1cccc(C#N)c1)C1CCC1 ZINC000585129522 790325564 /nfs/dbraw/zinc/32/55/64/790325564.db2.gz MPQMKRBVXDXBSK-GFCCVEGCSA-N 0 0 308.403 2.282 50 30 DEEARN N#Cc1ccccc1CN1C[C@@H](Oc2ccccc2)C[C@H]1C(N)=O ZINC000581810005 784786027 /nfs/dbraw/zinc/78/60/27/784786027.db2.gz VVARKOUXRRGWPS-ROUUACIJSA-N 0 0 321.380 2.065 50 30 DEEARN COc1nc(C)cc(N2CCC[C@](C#N)(c3ccccn3)C2)n1 ZINC000585098920 789695704 /nfs/dbraw/zinc/69/57/04/789695704.db2.gz RFGAJLZTRGIRSJ-QGZVFWFLSA-N 0 0 309.373 2.250 50 30 DEEARN C=C1C[C@@H]1C(=O)Nc1cccc(S(=O)(=O)NCCCC)c1 ZINC000585121899 789707461 /nfs/dbraw/zinc/70/74/61/789707461.db2.gz FJCZHNVYJSLUTG-AWEZNQCLSA-N 0 0 308.403 2.280 50 30 DEEARN O=C(CC1=C(c2ccccc2)CCC1=O)NCc1cc(=O)[nH]cn1 ZINC000952868642 792784799 /nfs/dbraw/zinc/78/47/99/792784799.db2.gz BWILTCZLRIYPFZ-UHFFFAOYSA-N 0 0 323.352 2.005 50 30 DEEARN C#CCCC1(CCC(=O)N2C[C@@H](C)O[C@]3(CCCOC3)C2)N=N1 ZINC000952880250 792795234 /nfs/dbraw/zinc/79/52/34/792795234.db2.gz DXVKZTJKKNJRLS-GDBMZVCRSA-N 0 0 319.405 2.139 50 30 DEEARN C#CCCC1(CCC(=O)N2CC[C@@H](Cc3cnn(C)c3)C2)N=N1 ZINC000952882635 792797842 /nfs/dbraw/zinc/79/78/42/792797842.db2.gz WFWLQRJOJRUPEM-AWEZNQCLSA-N 0 0 313.405 2.167 50 30 DEEARN N#C[C@@H]1CN(Cc2cc(Cl)nc(C(F)(F)F)c2)CCO1 ZINC000952991715 792853522 /nfs/dbraw/zinc/85/35/22/792853522.db2.gz DGZAULQWJTXGFJ-SECBINFHSA-N 0 0 305.687 2.478 50 30 DEEARN Cc1nn(C)c2c1C[C@@H](Nc1ncc(C#N)cc1Cl)CN2 ZINC000952992934 792855290 /nfs/dbraw/zinc/85/52/90/792855290.db2.gz LTGVTNCSYWCLGM-SNVBAGLBSA-N 0 0 302.769 2.097 50 30 DEEARN COC[C@@H](CCO)Nc1ccc(C#N)c(Br)c1F ZINC000228296294 796667283 /nfs/dbraw/zinc/66/72/83/796667283.db2.gz JBWBMELORUWPCN-SECBINFHSA-N 0 0 317.158 2.269 50 30 DEEARN CCN(CCN1CCOCC1)c1nc(C(C)C)ccc1C#N ZINC001529114168 1070861731 /nfs/dbraw/zinc/86/17/31/1070861731.db2.gz MEBKRRTXTHNBCN-UHFFFAOYSA-N 0 0 302.422 2.235 50 30 DEEARN CN(Cc1ccc2nsnc2c1)C(=O)c1cc(C#N)cn1C ZINC001506398245 1061939526 /nfs/dbraw/zinc/93/95/26/1061939526.db2.gz XTLUVKXTERWIGY-UHFFFAOYSA-N 0 0 311.370 2.174 50 30 DEEARN C=C(C)Cn1nnc(C2(NC(=O)c3ccccc3)CCCC2)n1 ZINC000078814377 185114128 /nfs/dbraw/zinc/11/41/28/185114128.db2.gz PRUROZPSWXBAHR-UHFFFAOYSA-N 0 0 311.389 2.449 50 30 DEEARN Cc1cnc(CN2CCN([C@@H](C#N)c3ccccc3)CC2)cn1 ZINC000088523712 185254996 /nfs/dbraw/zinc/25/49/96/185254996.db2.gz HJORMZFRFAOZAT-SFHVURJKSA-N 0 0 307.401 2.168 50 30 DEEARN CCCNc1ccc(C#N)cc1NC(=O)[C@H]1CN(CC)CCO1 ZINC000089960219 185272064 /nfs/dbraw/zinc/27/20/64/185272064.db2.gz WVEUOUIERWQWPG-MRXNPFEDSA-N 0 0 316.405 2.039 50 30 DEEARN CCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cc(C#N)cs1)CC2 ZINC000095409453 185357030 /nfs/dbraw/zinc/35/70/30/185357030.db2.gz JQYATIPXLHTWNN-KGLIPLIRSA-N 0 0 320.414 2.012 50 30 DEEARN N#Cc1cc(F)c(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)c(F)c1 ZINC000095447894 185368067 /nfs/dbraw/zinc/36/80/67/185368067.db2.gz RXUDTPYWKQOSTA-HOCLYGCPSA-N 0 0 314.291 2.225 50 30 DEEARN Cc1nnc(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c1C ZINC000044711234 282321089 /nfs/dbraw/zinc/32/10/89/282321089.db2.gz MZUAHVHJMPUCTH-UHFFFAOYSA-N 0 0 311.364 2.431 50 30 DEEARN C[C@@](C#N)(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CC1 ZINC000083862112 539390878 /nfs/dbraw/zinc/39/08/78/539390878.db2.gz DMZHUDKGWGKFDP-INIZCTEOSA-N 0 0 320.776 2.462 50 30 DEEARN CCOc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1 ZINC000226761326 201785870 /nfs/dbraw/zinc/78/58/70/201785870.db2.gz FYWPLCDWTBTBDN-UHFFFAOYSA-N 0 0 301.371 2.440 50 30 DEEARN CCCC(=O)C1=C(NC(C)C)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319115 282558835 /nfs/dbraw/zinc/55/88/35/282558835.db2.gz BUGFFCBXCOJZGR-AWEZNQCLSA-N 0 0 309.406 2.396 50 30 DEEARN CN(C)c1nc(N)nc(CSc2ccc(C#N)cc2Cl)n1 ZINC000083855394 192388159 /nfs/dbraw/zinc/38/81/59/192388159.db2.gz CRKHBGGUGDTYOW-UHFFFAOYSA-N 0 0 320.809 2.337 50 30 DEEARN Cn1ncc2c1nc(-c1cccnc1)nc2N1CCC[C@@H](C#N)C1 ZINC000072150399 191056178 /nfs/dbraw/zinc/05/61/78/191056178.db2.gz JFVFKKWZHCWXEN-LBPRGKRZSA-N 0 0 319.372 2.165 50 30 DEEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000047699 180677580 /nfs/dbraw/zinc/67/75/80/180677580.db2.gz RTARYTGUYUAXBK-LFIBNONCSA-N 0 0 304.371 2.316 50 30 DEEARN CCOC(=O)C(=NNc1cccc(C)c1)C(=O)C(F)(F)F ZINC000002171737 180913649 /nfs/dbraw/zinc/91/36/49/180913649.db2.gz RXXUZBDXCWVDIB-VCHYOVAHSA-N 0 0 302.252 2.457 50 30 DEEARN C=CCOc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 ZINC000002128733 180911535 /nfs/dbraw/zinc/91/15/35/180911535.db2.gz UNUGTROYUYEUBB-UHFFFAOYSA-N 0 0 314.341 2.048 50 30 biogenic DEEARN COc1ccccc1CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000003326439 181005635 /nfs/dbraw/zinc/00/56/35/181005635.db2.gz HMCOADALXMOTKP-UHFFFAOYSA-N 0 0 316.382 2.388 50 30 DEEARN CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O ZINC000002863006 353991460 /nfs/dbraw/zinc/99/14/60/353991460.db2.gz BXZWGMPZVVEAJC-UHFFFAOYSA-N 0 0 301.346 2.048 50 30 DEEARN Cc1cc(C)n(CC(=O)N[C@@H]2CCCC[C@@H]2C)c(=O)c1C#N ZINC000004384531 181104807 /nfs/dbraw/zinc/10/48/07/181104807.db2.gz ZDYRGWUWQVBHNV-XHDPSFHLSA-N 0 0 301.390 2.032 50 30 DEEARN C=CCN1C(=O)CS/C1=N\N=C\c1cccc([N+](=O)[O-])c1 ZINC000004750694 181148529 /nfs/dbraw/zinc/14/85/29/181148529.db2.gz VRVKQPDSIQVCEY-MFAHRBHOSA-N 0 0 304.331 2.046 50 30 DEEARN Cc1nc(C)n([C@@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1 ZINC000072235468 354898985 /nfs/dbraw/zinc/89/89/85/354898985.db2.gz IOAIJBNYKSUNRK-QGZVFWFLSA-N 0 0 323.400 2.438 50 30 DEEARN C=CCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 ZINC000004867475 181165898 /nfs/dbraw/zinc/16/58/98/181165898.db2.gz WMWQJXFVIMJXAE-UHFFFAOYSA-N 0 0 322.430 2.085 50 30 DEEARN N#Cc1c(N)nc(-c2cc[nH]c2)cc1-c1ccc(C(N)=O)cc1 ZINC000071754367 283077344 /nfs/dbraw/zinc/07/73/44/283077344.db2.gz AWAKVPXADPSCQF-UHFFFAOYSA-N 0 0 303.325 2.296 50 30 DEEARN CN(C(=O)COC(=O)c1ccccc1O)C1(C#N)CCCCC1 ZINC000005078622 181201861 /nfs/dbraw/zinc/20/18/61/181201861.db2.gz KIWVRWZFFWMDEP-UHFFFAOYSA-N 0 0 316.357 2.234 50 30 DEEARN N#Cc1ccc(-n2nc([C@@H]3CCOC3)nc2-c2cn[nH]c2)cc1 ZINC000097346674 355704313 /nfs/dbraw/zinc/70/43/13/355704313.db2.gz NVYMBQQRUYHSGG-GFCCVEGCSA-N 0 0 306.329 2.033 50 30 DEEARN CO/N=C\NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1 ZINC000005209525 181217062 /nfs/dbraw/zinc/21/70/62/181217062.db2.gz PDYNDRIIHUGONI-UHFFFAOYSA-N 0 0 305.721 2.219 50 30 DEEARN N#Cc1ccnc(N2CCC[C@@H](OC(=O)c3cscn3)C2)c1 ZINC000170611837 355988892 /nfs/dbraw/zinc/98/88/92/355988892.db2.gz WPLQCGQKEQBWJJ-GFCCVEGCSA-N 0 0 314.370 2.236 50 30 DEEARN C=C(C)CNC(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000163278275 355973166 /nfs/dbraw/zinc/97/31/66/355973166.db2.gz ZDAAINIOTWFMJW-AWEZNQCLSA-N 0 0 303.406 2.460 50 30 DEEARN C[C@@H](Oc1ccccc1C(N)=O)C(=O)Nc1cccc(C#N)c1 ZINC000005346778 181232289 /nfs/dbraw/zinc/23/22/89/181232289.db2.gz LAGQUMNFNSFLTE-LLVKDONJSA-N 0 0 309.325 2.063 50 30 DEEARN C=CCCC[C@@H](C)NC(=O)N1CCN(c2cc(C)[nH]n2)CC1 ZINC000186820664 356212872 /nfs/dbraw/zinc/21/28/72/356212872.db2.gz NMXVIGYWHOKGDL-CYBMUJFWSA-N 0 0 305.426 2.295 50 30 DEEARN O=c1cn[nH]c(=S)n1N=Cc1ccc(Cl)c(Cl)c1 ZINC000334159323 356473829 /nfs/dbraw/zinc/47/38/29/356473829.db2.gz RHOXEGSDFOVUOK-UHFFFAOYSA-N 0 0 301.158 2.116 50 30 DEEARN N#Cc1cccc(OCCCn2c(=O)onc2-c2cccnc2)c1 ZINC000089780705 192865633 /nfs/dbraw/zinc/86/56/33/192865633.db2.gz HDVYLVOJGQTDTK-UHFFFAOYSA-N 0 0 322.324 2.239 50 30 DEEARN C[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000006082248 181311557 /nfs/dbraw/zinc/31/15/57/181311557.db2.gz GJVFGBSQPPNSBN-LBPRGKRZSA-N 0 0 324.336 2.235 50 30 DEEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1cc(C)on1 ZINC000006540460 181352551 /nfs/dbraw/zinc/35/25/51/181352551.db2.gz RBJYJRDEKYFWFU-UHFFFAOYSA-N 0 0 301.302 2.271 50 30 DEEARN C=CC[C@@]1(CO)CCC[N@H+](Cc2ccc(CC(=O)[O-])cc2)C1 ZINC000091643434 193084156 /nfs/dbraw/zinc/08/41/56/193084156.db2.gz NGNMLNQKYABRNU-GOSISDBHSA-N 0 0 303.402 2.464 50 30 DEEARN CN(CCCc1[nH]nc(N)c1C#N)c1ccc(Cl)cc1C#N ZINC000096453247 193654116 /nfs/dbraw/zinc/65/41/16/193654116.db2.gz WFMGOYFIDAKSPR-UHFFFAOYSA-N 0 0 314.780 2.458 50 30 DEEARN N#Cc1ccccc1CN1C(=O)C(=O)N(Cc2ccccc2)C1=O ZINC000008748684 181582997 /nfs/dbraw/zinc/58/29/97/181582997.db2.gz SHMCDXFOOHCLGD-UHFFFAOYSA-N 0 0 319.320 2.049 50 30 DEEARN N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 ZINC000012377431 181752695 /nfs/dbraw/zinc/75/26/95/181752695.db2.gz LPRNUUPBTWJJNE-UHFFFAOYSA-N 0 0 316.364 2.493 50 30 biogenic,in-vitro DEEARN Cc1cc(=O)[nH]c(NN=Cc2ccccc2Br)n1 ZINC000015587606 182008231 /nfs/dbraw/zinc/00/82/31/182008231.db2.gz CWZVPKMOHISAJS-VGOFMYFVSA-N 0 0 307.151 2.287 50 30 DEEARN CC(C)(C)NC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2 ZINC000015670057 182011349 /nfs/dbraw/zinc/01/13/49/182011349.db2.gz DQXHPYGRXQDLNU-UHFFFAOYSA-N 0 0 317.414 2.479 50 30 DEEARN Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1ccc(C#N)cc1 ZINC000019907735 182163285 /nfs/dbraw/zinc/16/32/85/182163285.db2.gz JKBUKNMZEJJTIQ-UHFFFAOYSA-N 0 0 309.329 2.213 50 30 DEEARN C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1 ZINC000020677236 182243235 /nfs/dbraw/zinc/24/32/35/182243235.db2.gz XRMYWBBSIPOVSZ-KRWDZBQOSA-N 0 0 313.401 2.487 50 30 DEEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCCC#N)cc1 ZINC000021712469 182284529 /nfs/dbraw/zinc/28/45/29/182284529.db2.gz RXVIEOSAVNGFPS-UHFFFAOYSA-N 0 0 324.402 2.178 50 30 DEEARN CCOC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000024153455 182375647 /nfs/dbraw/zinc/37/56/47/182375647.db2.gz DGKSNPTXDQWPEU-UHFFFAOYSA-N 0 0 318.333 2.499 50 30 DEEARN Cc1nnc(NCC(C)(C)N2C[C@@H](C)O[C@@H](C)C2)c(C#N)c1C ZINC000024055801 182374107 /nfs/dbraw/zinc/37/41/07/182374107.db2.gz QIZZWEAMFWZZHJ-TXEJJXNPSA-N 0 0 317.437 2.265 50 30 DEEARN Cc1nn(Cc2cc(-c3ccccc3)on2)c(=O)c(C#N)c1C ZINC000024789291 182391878 /nfs/dbraw/zinc/39/18/78/182391878.db2.gz WQKQBGMFFOTELM-UHFFFAOYSA-N 0 0 306.325 2.435 50 30 DEEARN C=CCN(CC=C)S(=O)(=O)c1cc(NC(C)=O)ccc1C ZINC000024991908 182397607 /nfs/dbraw/zinc/39/76/07/182397607.db2.gz VQTPQRVESWHJBJ-UHFFFAOYSA-N 0 0 308.403 2.316 50 30 DEEARN O=C(/C=C\N1CCC[C@@H]1C(=O)N1CCCCCC1)C(F)(F)F ZINC000098053844 193778508 /nfs/dbraw/zinc/77/85/08/193778508.db2.gz ZZBXZKXPDDBQPH-SEVUFMINSA-N 0 0 318.339 2.499 50 30 DEEARN Cc1cc(C#N)ccc1C(=O)N1CCN(Cc2ccncc2)CC1 ZINC000159861322 197369088 /nfs/dbraw/zinc/36/90/88/197369088.db2.gz AERLSRMXGMDFAI-UHFFFAOYSA-N 0 0 320.396 2.220 50 30 DEEARN N#Cc1cccc(C(=O)NCc2ccnc(-n3cccn3)c2)c1 ZINC000040510769 183086493 /nfs/dbraw/zinc/08/64/93/183086493.db2.gz RKVZIHNQLFIOIE-UHFFFAOYSA-N 0 0 303.325 2.069 50 30 DEEARN COc1ccccc1OCCN(C)c1nnc(C)c(C)c1C#N ZINC000040555604 183101868 /nfs/dbraw/zinc/10/18/68/183101868.db2.gz HJXBWGCSQWVRSK-UHFFFAOYSA-N 0 0 312.373 2.489 50 30 DEEARN O=[N+]([O-])c1ccc(N=NC2CCOC[C@H]3C[C@@H]32)c([N+](=O)[O-])c1 ZINC000043761487 183385026 /nfs/dbraw/zinc/38/50/26/183385026.db2.gz IMXOTQRSZROVDG-KKRGZHQXSA-N 0 0 306.278 2.327 50 30 DEEARN C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)[C@H]1CCCO1 ZINC000044937351 183461261 /nfs/dbraw/zinc/46/12/61/183461261.db2.gz JMEQBCKFNOHZDL-NOZJJQNGSA-N 0 0 314.794 2.057 50 30 DEEARN Cn1ncc2c1CCC[C@H]2NC(=O)NCC#Cc1ccccc1 ZINC000048415777 183657193 /nfs/dbraw/zinc/65/71/93/183657193.db2.gz HETKWRNMEKJKIO-MRXNPFEDSA-N 0 0 308.385 2.148 50 30 DEEARN CCN(Cc1cccc(Cl)c1)S(=O)(=O)N(C)CCC#N ZINC000048670606 183676544 /nfs/dbraw/zinc/67/65/44/183676544.db2.gz ZOPVIZSJCUXWHM-UHFFFAOYSA-N 0 0 315.826 2.252 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCc1nc(C(C)(C)C)no1 ZINC000109525104 194271212 /nfs/dbraw/zinc/27/12/12/194271212.db2.gz BQMNMMYDJZVTTM-UHFFFAOYSA-N 0 0 300.362 2.329 50 30 DEEARN Cc1noc(C)c1CN1CCN(Cc2cccc(C#N)c2)CC1 ZINC000057869680 184059643 /nfs/dbraw/zinc/05/96/43/184059643.db2.gz SJMAURFFYCGYKC-UHFFFAOYSA-N 0 0 310.401 2.481 50 30 DEEARN C[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)NC1CCCC1 ZINC000058009625 184066763 /nfs/dbraw/zinc/06/67/63/184066763.db2.gz UWFPAOCKGTYHKN-NSHDSACASA-N 0 0 300.362 2.127 50 30 DEEARN C#CCN(CC(=O)NCc1ccco1)Cc1ccc(F)cc1 ZINC000058180027 184085445 /nfs/dbraw/zinc/08/54/45/184085445.db2.gz PIZLROPRIWUIMN-UHFFFAOYSA-N 0 0 300.333 2.170 50 30 DEEARN C#CCNC(=O)C1(S(=O)(=O)c2ccc(C)c(C)c2)CCCC1 ZINC000058438354 184118500 /nfs/dbraw/zinc/11/85/00/184118500.db2.gz ZQWBFFOGONSZSH-UHFFFAOYSA-N 0 0 319.426 2.139 50 30 DEEARN C=CCCO[C@H](C)C(=O)NCCc1ccc2c(c1)OCCO2 ZINC000065541215 184363415 /nfs/dbraw/zinc/36/34/15/184363415.db2.gz VSFDKZFDYRJUNN-CYBMUJFWSA-N 0 0 305.374 2.098 50 30 DEEARN N#Cc1cccc(CNS(=O)(=O)Cc2ccccc2F)c1 ZINC000065611318 184373909 /nfs/dbraw/zinc/37/39/09/184373909.db2.gz AGXYGTRBXIPRCM-UHFFFAOYSA-N 0 0 304.346 2.317 50 30 DEEARN C=C(C)CNC(=O)NC[C@H](c1cccc(F)c1)N1CCOCC1 ZINC000156351923 197107231 /nfs/dbraw/zinc/10/72/31/197107231.db2.gz HHAKASGUJSXFBI-MRXNPFEDSA-N 0 0 321.396 2.074 50 30 DEEARN Cc1cc(C)c(C#N)c(SCC(=O)N[C@@](C)(C#N)C2CC2)n1 ZINC000005643035 224491059 /nfs/dbraw/zinc/49/10/59/224491059.db2.gz AUGMVNQNWFYFPA-INIZCTEOSA-N 0 0 314.414 2.471 50 30 DEEARN Cc1ccc(C#N)c(N2CC[C@]3(C2)CCCN(C(C)C)C3=O)n1 ZINC000091877162 292044734 /nfs/dbraw/zinc/04/47/34/292044734.db2.gz DVLWDRSOACCXBM-SFHVURJKSA-N 0 0 312.417 2.489 50 30 DEEARN Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@@H]2O[N+](=O)[O-])cc1 ZINC000003086353 401721395 /nfs/dbraw/zinc/72/13/95/401721395.db2.gz JCTMIUYRHYCHTH-QWHCGFSZSA-N 0 0 315.347 2.220 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)c(N)c1 ZINC000003535339 401724554 /nfs/dbraw/zinc/72/45/54/401724554.db2.gz CYICUSGFVAUHCI-OAHLLOKOSA-N 0 0 323.780 2.133 50 30 DEEARN C[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1O)C1CC1 ZINC000005101894 401728956 /nfs/dbraw/zinc/72/89/56/401728956.db2.gz IMUAAKRSYKVVOU-HNNXBMFYSA-N 0 0 322.748 2.011 50 30 DEEARN Cc1nc2ccccc2c(OCC(=O)N[C@](C)(C#N)C2CC2)n1 ZINC000006553711 401731573 /nfs/dbraw/zinc/73/15/73/401731573.db2.gz UFGMMHFHMZDJJJ-QGZVFWFLSA-N 0 0 310.357 2.126 50 30 DEEARN N#CC(N=Nc1cccc([N+](=O)[O-])c1)=C(N)N1CCCCC1 ZINC000000070828 401687763 /nfs/dbraw/zinc/68/77/63/401687763.db2.gz MKIXSRMPCZSBLW-ZMERPEMGSA-N 0 0 300.322 2.349 50 30 DEEARN C=C(C)CNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000000083496 401687910 /nfs/dbraw/zinc/68/79/10/401687910.db2.gz PXIVHGPQMIGXBP-UHFFFAOYSA-N 0 0 316.430 2.347 50 30 DEEARN COc1ccc(NCc2ccccc2C#N)cc1-n1nnnc1C ZINC000071924490 401697959 /nfs/dbraw/zinc/69/79/59/401697959.db2.gz FDWLZXBXCYMANG-UHFFFAOYSA-N 0 0 320.356 2.463 50 30 DEEARN O=C(NOC(=O)c1cccc(C(F)(F)F)c1)c1csnn1 ZINC000001387630 401706386 /nfs/dbraw/zinc/70/63/86/401706386.db2.gz DGEZXDJSKMIIGA-UHFFFAOYSA-N 0 0 317.248 2.059 50 30 DEEARN CCOC(=O)Nc1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C ZINC000001426329 401707300 /nfs/dbraw/zinc/70/73/00/401707300.db2.gz NMSKDMCLDKAKPK-UHFFFAOYSA-N 0 0 312.329 2.289 50 30 DEEARN C#CCN(Cc1ccco1)C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C ZINC000072294928 401707375 /nfs/dbraw/zinc/70/73/75/401707375.db2.gz MDXVPMTXCYLYCQ-ZNMIVQPWSA-N 0 0 302.374 2.238 50 30 DEEARN Oc1ccc(O)c(/C=N\CC/N=C\c2cc(O)ccc2O)c1 ZINC000002526442 401714928 /nfs/dbraw/zinc/71/49/28/401714928.db2.gz KQVXRKRRCLZZKX-XFQWXJFMSA-N 0 0 300.314 2.047 50 30 DEEARN Cc1ccnc2nc(C(=O)Nc3ccc(Cl)c(C#N)c3)nn21 ZINC000014017398 401805661 /nfs/dbraw/zinc/80/56/61/401805661.db2.gz HZAVETQZPZYBLX-UHFFFAOYSA-N 0 0 312.720 2.210 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccoc1 ZINC000075121885 401749987 /nfs/dbraw/zinc/74/99/87/401749987.db2.gz YJXBKKPTOIPDTK-UHFFFAOYSA-N 0 0 313.357 2.048 50 30 DEEARN CC(C)(C)c1nnc(SCC(=O)NC2(C#N)CCCC2)[nH]1 ZINC000012258184 401782435 /nfs/dbraw/zinc/78/24/35/401782435.db2.gz NWRGRNANXVJFSY-UHFFFAOYSA-N 0 0 307.423 2.147 50 30 DEEARN N#CCCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012697839 401790055 /nfs/dbraw/zinc/79/00/55/401790055.db2.gz NXOPKAOSQYYIBM-UHFFFAOYSA-N 0 0 301.434 2.261 50 30 DEEARN Cc1cc([C@@H]2CCCN2S(=O)(=O)c2cccc(C#N)c2)no1 ZINC000012943931 401794265 /nfs/dbraw/zinc/79/42/65/401794265.db2.gz KESDILAPLUBSAY-HNNXBMFYSA-N 0 0 317.370 2.381 50 30 DEEARN COc1ccc(C(=O)N=C(N)Nc2nc3ccccc3o2)cc1 ZINC000013110643 401796371 /nfs/dbraw/zinc/79/63/71/401796371.db2.gz NBHVHLPLQHSPON-UHFFFAOYSA-N 0 0 310.313 2.403 50 30 DEEARN Cc1nnc(N2CCN(Cc3ccsc3)CC2)c(C#N)c1C ZINC000024055012 401829097 /nfs/dbraw/zinc/82/90/97/401829097.db2.gz PFOPOOLJSOBROU-UHFFFAOYSA-N 0 0 313.430 2.349 50 30 DEEARN N#Cc1ccnc(N2CCN(c3nc4ccccc4o3)CC2)c1 ZINC000025523182 401835482 /nfs/dbraw/zinc/83/54/82/401835482.db2.gz YQJAJKNGVPRERX-UHFFFAOYSA-N 0 0 305.341 2.421 50 30 DEEARN C[C@@H](C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O ZINC000079352565 401872398 /nfs/dbraw/zinc/87/23/98/401872398.db2.gz OGFNOBMSWKULOJ-SMDDNHRTSA-N 0 0 322.430 2.098 50 30 DEEARN Cc1nn(CN(C)Cc2cc(C#N)ccc2F)c(=S)n1C ZINC000029542908 401856951 /nfs/dbraw/zinc/85/69/51/401856951.db2.gz ISZLHLMDJPKDDL-UHFFFAOYSA-N 0 0 305.382 2.360 50 30 DEEARN N#Cc1cccc(C(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)c1 ZINC000031169180 401869031 /nfs/dbraw/zinc/86/90/31/401869031.db2.gz ZDEBXSIOGLTQHZ-UHFFFAOYSA-N 0 0 319.364 2.462 50 30 DEEARN CCCNC(=O)[C@H](C)Sc1nc(C)c(C(C)=O)cc1C#N ZINC000032775981 401882363 /nfs/dbraw/zinc/88/23/63/401882363.db2.gz QGRWPOOTBVRKQI-NSHDSACASA-N 0 0 305.403 2.471 50 30 DEEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3n[nH]c(C)c32)cc1OC ZINC000035171185 401896570 /nfs/dbraw/zinc/89/65/70/401896570.db2.gz UVFHOOGAEYIUFI-LBPRGKRZSA-N 0 0 311.341 2.213 50 30 DEEARN CO[C@H](C)C(N)=NO[C@H](C)C(=O)N1c2ccccc2CC[C@H]1C ZINC000134220804 401900927 /nfs/dbraw/zinc/90/09/27/401900927.db2.gz OZVOCUFSRLBPKN-JHJVBQTASA-N 0 0 319.405 2.067 50 30 DEEARN N#Cc1nccnc1N1CCC([C@H](O)c2cccs2)CC1 ZINC000043089001 401936611 /nfs/dbraw/zinc/93/66/11/401936611.db2.gz HPUJXIFQUSJVQU-AWEZNQCLSA-N 0 0 300.387 2.360 50 30 DEEARN N#Cc1cccc(C(=O)NC[C@]2(O)CCc3ccccc3C2)c1 ZINC000085559772 401917416 /nfs/dbraw/zinc/91/74/16/401917416.db2.gz WRHPGSJCKSZUFQ-IBGZPJMESA-N 0 0 306.365 2.208 50 30 DEEARN Cc1ccc(-n2ccn3c(SCC#N)nnc3c2=O)cc1C ZINC000046047415 401964930 /nfs/dbraw/zinc/96/49/30/401964930.db2.gz SRRMJYVEEKWCDK-UHFFFAOYSA-N 0 0 311.370 2.113 50 30 DEEARN C[C@H]1CN(CC(=O)Nc2c(C#N)oc3ccccc32)C[C@H](C)O1 ZINC000044875069 401949011 /nfs/dbraw/zinc/94/90/11/401949011.db2.gz BPYUVZXSPNOOIL-RYUDHWBXSA-N 0 0 313.357 2.352 50 30 DEEARN O=C(Nc1n[nH]c(-c2ccc(Cl)cc2)n1)[C@@H]1CC1[N+](=O)[O-] ZINC000095349721 402026306 /nfs/dbraw/zinc/02/63/06/402026306.db2.gz UMACOWNUVRRBOQ-BDAKNGLRSA-N 0 0 307.697 2.378 50 30 DEEARN N#Cc1cccc(NC(=O)N2CCC[C@H](C(=O)NC3CC3)C2)c1 ZINC000051230849 402032924 /nfs/dbraw/zinc/03/29/24/402032924.db2.gz SCRBUDZJARGMDV-ZDUSSCGKSA-N 0 0 312.373 2.081 50 30 DEEARN Cc1ccc(N2CCCN(CC#Cc3ccc(F)cc3)CC2)nn1 ZINC000095431201 402033489 /nfs/dbraw/zinc/03/34/89/402033489.db2.gz FWBMWFXISVUILF-UHFFFAOYSA-N 0 0 324.403 2.488 50 30 DEEARN CCN(CCC#N)S(=O)(=O)c1cc(Cl)cc2c1OCC2 ZINC000096009899 402046892 /nfs/dbraw/zinc/04/68/92/402046892.db2.gz GJSHIPAXWBSSNJ-UHFFFAOYSA-N 0 0 314.794 2.199 50 30 DEEARN CCCCCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000053290255 402054205 /nfs/dbraw/zinc/05/42/05/402054205.db2.gz RFRJUFQOCKKUNZ-UHFFFAOYSA-N 0 0 306.410 2.184 50 30 DEEARN C=CCn1cc(CN[C@@H](CC(C)C)c2ncnn2C)c(C)n1 ZINC000055108561 402076056 /nfs/dbraw/zinc/07/60/56/402076056.db2.gz PRUGQOUHPGXUNW-HNNXBMFYSA-N 0 0 302.426 2.383 50 30 DEEARN C[C@H](C#N)CNC(=O)CCNC(=O)c1ccc2ccccc2c1 ZINC000096445285 402088696 /nfs/dbraw/zinc/08/86/96/402088696.db2.gz XPTXEAWGCFCRLX-CYBMUJFWSA-N 0 0 309.369 2.236 50 30 DEEARN Cc1ccoc1C(=O)NC1CCN(c2ccc(C#N)cn2)CC1 ZINC000058193569 402099138 /nfs/dbraw/zinc/09/91/38/402099138.db2.gz RUERIEHCDVGQTM-UHFFFAOYSA-N 0 0 310.357 2.254 50 30 DEEARN N#Cc1cccc(CNC(=O)c2ccccc2-n2ccnn2)c1 ZINC000097085428 402105659 /nfs/dbraw/zinc/10/56/59/402105659.db2.gz ZKFDTEUQKYGMHS-UHFFFAOYSA-N 0 0 303.325 2.069 50 30 DEEARN N#Cc1ccc(OC2CN(C(=O)c3ccc(O)cc3F)C2)cc1 ZINC000097141957 402111126 /nfs/dbraw/zinc/11/11/26/402111126.db2.gz ATUSFEZHIDXYKL-UHFFFAOYSA-N 0 0 312.300 2.306 50 30 DEEARN CCCC(=O)N[C@@H]1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097144734 402111287 /nfs/dbraw/zinc/11/12/87/402111287.db2.gz DELNJSGENWVTNJ-CYBMUJFWSA-N 0 0 316.361 2.352 50 30 DEEARN N#Cc1cccnc1NC[C@H]1CCN(Cc2nc(C3CC3)no2)C1 ZINC000097200640 402115878 /nfs/dbraw/zinc/11/58/78/402115878.db2.gz ZDNBKKKYIZSOAZ-GFCCVEGCSA-N 0 0 324.388 2.148 50 30 DEEARN C=CCN1C(=O)C[C@@H](Nc2ccc(N3CCCCC3)cc2)C1=O ZINC000101130619 402143806 /nfs/dbraw/zinc/14/38/06/402143806.db2.gz MCUDDCGGMQZHCZ-MRXNPFEDSA-N 0 0 313.401 2.402 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2cccn2)C1 ZINC000069348532 402219087 /nfs/dbraw/zinc/21/90/87/402219087.db2.gz DXAVKPBCTWYVGS-GOEBONIOSA-N 0 0 324.384 2.386 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2cccn2)C1 ZINC000069348530 402219138 /nfs/dbraw/zinc/21/91/38/402219138.db2.gz DXAVKPBCTWYVGS-ZBFHGGJFSA-N 0 0 324.384 2.386 50 30 DEEARN CC[C@@](C)(C#N)NC(=O)CCN(Cc1ccccc1)C(C)=O ZINC000069529397 402229495 /nfs/dbraw/zinc/22/94/95/402229495.db2.gz HYCBWGUIDHIQJZ-KRWDZBQOSA-N 0 0 301.390 2.234 50 30 DEEARN N#Cc1ccccc1NC(=O)CCNC(=O)OCC(F)(F)F ZINC000069594619 402233618 /nfs/dbraw/zinc/23/36/18/402233618.db2.gz RRUJOHZNTNLXTL-UHFFFAOYSA-N 0 0 315.251 2.175 50 30 DEEARN C=CCn1c(N)nnc1SCc1c(F)cccc1[N+](=O)[O-] ZINC000069595142 402233897 /nfs/dbraw/zinc/23/38/97/402233897.db2.gz QXUJDBJYKNANLT-UHFFFAOYSA-N 0 0 309.326 2.386 50 30 DEEARN COCCOCO[C@H]1CC[C@@]2(C)C(=O)[C@H]3O[C@H]3C[C@@H]2C1(C)C ZINC000071786511 402277504 /nfs/dbraw/zinc/27/75/04/402277504.db2.gz CHWXBLICQNKGGO-IQNXINDISA-N 0 0 312.406 2.175 50 30 DEEARN N#Cc1nccnc1O[C@H]1CCN(C(=O)Nc2cccs2)C1 ZINC000225803866 402324527 /nfs/dbraw/zinc/32/45/27/402324527.db2.gz GGOWFUMYBZRPFN-JTQLQIEISA-N 0 0 315.358 2.095 50 30 DEEARN N#C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccccc1F ZINC000225539465 402320282 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CC1(C)C[C@@H](O)CCN(c2ccc([N+](=O)[O-])c(N)c2C#N)C1 ZINC000585133127 405875259 /nfs/dbraw/zinc/87/52/59/405875259.db2.gz VIUDIDLPBJREEF-JTQLQIEISA-N 0 0 304.350 2.036 50 30 DEEARN CNC(=O)[C@H]1CCC[C@@H]1Nc1cc(C#N)c(Br)cn1 ZINC000585092909 405865829 /nfs/dbraw/zinc/86/58/29/405865829.db2.gz TZQKXLRJSDTHFJ-ONGXEEELSA-N 0 0 323.194 2.042 50 30 DEEARN CNC(=O)[C@@H]1CCC[C@H]1Nc1cc(C#N)c(Br)cn1 ZINC000585092908 405866557 /nfs/dbraw/zinc/86/65/57/405866557.db2.gz TZQKXLRJSDTHFJ-MWLCHTKSSA-N 0 0 323.194 2.042 50 30 DEEARN N#C[C@H]1CCC[C@@H]1NC(=O)Nc1c[nH]nc1-c1nccs1 ZINC000333501072 226107132 /nfs/dbraw/zinc/10/71/32/226107132.db2.gz CTJLQBNRNLOFLJ-BDAKNGLRSA-N 0 0 302.363 2.347 50 30 DEEARN COCc1ccc(NC(=O)N2CCC[C@@H]2CCO)cc1C#N ZINC000529212270 267501399 /nfs/dbraw/zinc/50/13/99/267501399.db2.gz XSCPJSIUHXRFST-OAHLLOKOSA-N 0 0 303.362 2.083 50 30 DEEARN CO[C@@H]1CCC[C@@H](C(=O)N2CC(=O)Nc3ccc(C#N)cc32)C1 ZINC000332254649 277286141 /nfs/dbraw/zinc/28/61/41/277286141.db2.gz 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C=CCn1cc(CN2CCN(C)C(=O)[C@@H]2CCCC)c(C)n1 ZINC000055244173 519277908 /nfs/dbraw/zinc/27/79/08/519277908.db2.gz LXWAMYMZULPTAR-INIZCTEOSA-N 0 0 304.438 2.210 50 30 DEEARN CCCCCOc1cccc(C=NNc2[nH]c(=O)nnc2C)c1 ZINC000004422778 520259037 /nfs/dbraw/zinc/25/90/37/520259037.db2.gz DHQGAWWQRGNRLC-GZTJUZNOSA-N 0 0 315.377 2.488 50 30 DEEARN CC[C@@H](C#N)NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1 ZINC000058223715 521802083 /nfs/dbraw/zinc/80/20/83/521802083.db2.gz FAKKZPGPHOTTFI-RYUDHWBXSA-N 0 0 305.403 2.019 50 30 DEEARN COc1ccc(C)cc1C(=O)CCC(=O)N=C1NCCS1 ZINC000058087117 523801228 /nfs/dbraw/zinc/80/12/28/523801228.db2.gz GRPHDVRNYVZVGS-UHFFFAOYSA-N 0 0 306.387 2.186 50 30 DEEARN COc1cccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)c1 ZINC000025561533 526213386 /nfs/dbraw/zinc/21/33/86/526213386.db2.gz JMSASVBJYMALPC-UHFFFAOYSA-N 0 0 304.313 2.225 50 30 DEEARN CC(C)(C)OC(=O)N1CC[C@H]([C@H]2CCCN(C(=O)CC#N)C2)C1 ZINC000408520751 526422695 /nfs/dbraw/zinc/42/26/95/526422695.db2.gz VKAGKWNSCCWIKV-KBPBESRZSA-N 0 0 321.421 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CN(C)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1 ZINC000003400292 181014998 /nfs/dbraw/zinc/01/49/98/181014998.db2.gz ZYMDNBKDDRRJQX-UHFFFAOYSA-N 0 0 323.352 2.420 50 30 DEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccco3)sc2C1 ZINC000004275190 181090793 /nfs/dbraw/zinc/09/07/93/181090793.db2.gz SSARGDVAZWJZGC-UHFFFAOYSA-N 0 0 315.354 2.370 50 30 DEEARN N=C(Cc1cccc2ccccc21)NOC(=O)N1CCOCC1 ZINC000004318484 181097363 /nfs/dbraw/zinc/09/73/63/181097363.db2.gz ONVRFFJRASWLTG-UHFFFAOYSA-N 0 0 313.357 2.123 50 30 DEEARN CS(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000004518052 181118978 /nfs/dbraw/zinc/11/89/78/181118978.db2.gz PZOALSABORZNOU-UHFFFAOYSA-N 0 0 306.368 2.276 50 30 DEEARN C=CCNC(=O)COc1cccc2c1ccn(CCC)c2=O ZINC000004584179 181127515 /nfs/dbraw/zinc/12/75/15/181127515.db2.gz CMPLDAKORFEWLV-UHFFFAOYSA-N 0 0 300.358 2.093 50 30 DEEARN N#CCNC(=O)[C@H]1C[C@]12CCc1cc(Br)ccc12 ZINC000253395676 283053712 /nfs/dbraw/zinc/05/37/12/283053712.db2.gz OWTIWVSSOFUEKV-OCCSQVGLSA-N 0 0 305.175 2.293 50 30 DEEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccccc2)n1 ZINC000004975158 181182166 /nfs/dbraw/zinc/18/21/66/181182166.db2.gz SHQTWPZALPKXTH-UHFFFAOYSA-N 0 0 318.340 2.403 50 30 DEEARN CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000004982251 181183662 /nfs/dbraw/zinc/18/36/62/181183662.db2.gz VWMSCMNWTCJRFZ-FOWTUZBSSA-N 0 0 303.387 2.065 50 30 DEEARN N#Cc1cc2c(N)c(C(=O)NC3CCCC3)sc2nc1N ZINC000018227570 283115212 /nfs/dbraw/zinc/11/52/12/283115212.db2.gz HXCPEQLVPGAQHA-UHFFFAOYSA-N 0 0 301.375 2.005 50 30 DEEARN CCOc1cc2c(cc1Cn1cnc(C#N)c1C#N)O[C@@H](C)C2 ZINC000125948817 355814264 /nfs/dbraw/zinc/81/42/64/355814264.db2.gz LLVLTHVUOZSDJK-NSHDSACASA-N 0 0 308.341 2.397 50 30 DEEARN C=CCNC(=O)c1cc2cc(Br)ccc2oc1=O ZINC000005382773 181237140 /nfs/dbraw/zinc/23/71/40/181237140.db2.gz PXBAVPMQSYEJIY-UHFFFAOYSA-N 0 0 308.131 2.471 50 30 DEEARN C=C(C)CN1c2ccccc2[C@@](O)(CC(=O)c2ccncc2)C1=O ZINC000005352967 181233953 /nfs/dbraw/zinc/23/39/53/181233953.db2.gz YWSGQEGJLRFGMH-IBGZPJMESA-N 0 0 322.364 2.465 50 30 DEEARN N#Cc1ccc(OCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1F ZINC000071889194 283183045 /nfs/dbraw/zinc/18/30/45/283183045.db2.gz FWDYLXIXABRUEM-UHFFFAOYSA-N 0 0 315.260 2.283 50 30 DEEARN N#Cc1ccncc1C(=O)N1CCCN2c3ccccc3C[C@@H]2C1 ZINC000589471365 357472680 /nfs/dbraw/zinc/47/26/80/357472680.db2.gz BPDOOPIBXYVVJY-MRXNPFEDSA-N 0 0 318.380 2.230 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000005868425 181291563 /nfs/dbraw/zinc/29/15/63/181291563.db2.gz LOEBPMMXLJJKGS-NSHDSACASA-N 0 0 309.325 2.063 50 30 DEEARN CNC(=O)[C@@H]1CCCN1CC#Cc1ccc(C(F)(F)F)cc1 ZINC000072312072 283395387 /nfs/dbraw/zinc/39/53/87/283395387.db2.gz FMXDQPPEWOFHRY-AWEZNQCLSA-N 0 0 310.319 2.267 50 30 DEEARN C[C@]1(C#N)CCCN(C(=O)c2ccccc2N2CCOCC2)C1 ZINC000670444885 540934440 /nfs/dbraw/zinc/93/44/40/540934440.db2.gz XOMQHQDSFQRCBG-GOSISDBHSA-N 0 0 313.401 2.289 50 30 DEEARN N#Cc1ccc(OC2CN(c3ncc([N+](=O)[O-])s3)C2)cc1 ZINC000192531144 200895201 /nfs/dbraw/zinc/89/52/01/200895201.db2.gz NDCQQUUDNHFKJI-UHFFFAOYSA-N 0 0 302.315 2.191 50 30 DEEARN CCc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C#N)[nH]1 ZINC000006703423 181374432 /nfs/dbraw/zinc/37/44/32/181374432.db2.gz WQXLHGYKQQZMIP-VIFPVBQESA-N 0 0 301.375 2.358 50 30 DEEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(C)=O ZINC000006729888 181378379 /nfs/dbraw/zinc/37/83/79/181378379.db2.gz JTJQJZDHIMXQLS-UHFFFAOYSA-N 0 0 317.345 2.288 50 30 DEEARN COCCn1ccnc1[C@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000091462337 193059248 /nfs/dbraw/zinc/05/92/48/193059248.db2.gz JZPZAQIPARDRSR-AWEZNQCLSA-N 0 0 311.389 2.180 50 30 DEEARN C=CC[C@]1(CO)CCCN(C(=O)Cc2ccccc2OC)C1 ZINC000092065107 193151263 /nfs/dbraw/zinc/15/12/63/193151263.db2.gz XKYMJWUUOIPVFV-SFHVURJKSA-N 0 0 303.402 2.415 50 30 DEEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1cnccn1 ZINC000023190749 283944708 /nfs/dbraw/zinc/94/47/08/283944708.db2.gz XWUDMODXOKVMCG-UHFFFAOYSA-N 0 0 305.259 2.277 50 30 DEEARN COC(=O)c1ccccc1NC(=O)CNc1ccc(C#N)cc1 ZINC000008747504 181582633 /nfs/dbraw/zinc/58/26/33/181582633.db2.gz ZHOOOMOCTAXDNN-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN CC#CC(=O)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 ZINC000011873155 181713515 /nfs/dbraw/zinc/71/35/15/181713515.db2.gz PKKIOBZSLFNPGI-KRWDZBQOSA-N 0 0 307.340 2.132 50 30 DEEARN C[C@@H]1CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@H](C)O1 ZINC000012537636 181772698 /nfs/dbraw/zinc/77/26/98/181772698.db2.gz AIJHGNKEVVLCRP-PHIMTYICSA-N 0 0 307.781 2.259 50 30 DEEARN C[C@@H]1CN(CC(=O)Nc2cc(Cl)ccc2C#N)C[C@H](C)O1 ZINC000014083059 181923489 /nfs/dbraw/zinc/92/34/89/181923489.db2.gz MUAVKHVFZJOTOZ-PHIMTYICSA-N 0 0 307.781 2.259 50 30 DEEARN CCN(CCO)C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000097478027 193725577 /nfs/dbraw/zinc/72/55/77/193725577.db2.gz NBHZHSOGMZCUDG-UHFFFAOYSA-N 0 0 314.341 2.185 50 30 DEEARN COc1ccccc1C(=O)N=C(N)Nc1nc2ccccc2o1 ZINC000018323364 182101590 /nfs/dbraw/zinc/10/15/90/182101590.db2.gz KVFQQUDPUDVEJP-UHFFFAOYSA-N 0 0 310.313 2.403 50 30 DEEARN CN(Cc1cccc(C#N)c1)C(=O)c1cccc(NC(N)=O)c1 ZINC000025102701 182401277 /nfs/dbraw/zinc/40/12/77/182401277.db2.gz GHZDYAUBHXRZLC-UHFFFAOYSA-N 0 0 308.341 2.321 50 30 DEEARN N#CC1(NC(=O)Cn2nnc(-c3ccccc3)n2)CCCCCC1 ZINC000040490037 183079785 /nfs/dbraw/zinc/07/97/85/183079785.db2.gz YDGWRYXSBUXIKW-UHFFFAOYSA-N 0 0 324.388 2.073 50 30 DEEARN O=C(CN1CCc2ccccc2C1)NCC#Cc1ccccc1 ZINC000042242091 183246218 /nfs/dbraw/zinc/24/62/18/183246218.db2.gz QELUOVRPWSEWFW-UHFFFAOYSA-N 0 0 304.393 2.213 50 30 DEEARN C=CCN(C(=O)c1cc2c([nH]c1=O)CCCC2=O)C1CCCC1 ZINC000057262963 184031074 /nfs/dbraw/zinc/03/10/74/184031074.db2.gz SQQFRGMBSWAHAG-UHFFFAOYSA-N 0 0 314.385 2.465 50 30 DEEARN Cc1cc(CN2CCN(C(=O)C3(C#N)CCCCC3)CC2)on1 ZINC000057385006 184036968 /nfs/dbraw/zinc/03/69/68/184036968.db2.gz JLJGLBCHGQBOCS-UHFFFAOYSA-N 0 0 316.405 2.101 50 30 DEEARN CCOc1ccc2c(c1)CN(CC(=O)N(C)C(C)(C)C#N)CC2 ZINC000058178440 184084777 /nfs/dbraw/zinc/08/47/77/184084777.db2.gz AJHHNEQHCSSZLH-UHFFFAOYSA-N 0 0 315.417 2.204 50 30 DEEARN CCN(CCC#N)Cn1nnn(-c2ccc(C)cc2)c1=S ZINC000058283509 184100128 /nfs/dbraw/zinc/10/01/28/184100128.db2.gz AKPLRRUHLIVCGI-UHFFFAOYSA-N 0 0 302.407 2.300 50 30 DEEARN N#CCN(CC#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1 ZINC000060336147 184146178 /nfs/dbraw/zinc/14/61/78/184146178.db2.gz WPVMRIJTIGQEAT-OLZOCXBDSA-N 0 0 318.174 2.428 50 30 DEEARN C=CCO[C@@H](C)C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000065591279 184369954 /nfs/dbraw/zinc/36/99/54/184369954.db2.gz TUWBBRDUARUGAK-HNNXBMFYSA-N 0 0 318.417 2.325 50 30 DEEARN CCOC[C@@H](O)COc1ccc(Br)cc1C#N ZINC000157466413 197189297 /nfs/dbraw/zinc/18/92/97/197189297.db2.gz SOEVHUGYCJCPFL-LLVKDONJSA-N 0 0 300.152 2.097 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)Nc2cc(OC)ccc2F)c1 ZINC000120634493 195205848 /nfs/dbraw/zinc/20/58/48/195205848.db2.gz QNDGUDXHUYJPQC-UHFFFAOYSA-N 0 0 312.300 2.393 50 30 DEEARN C=CCn1cnnc1SCC(=O)Nc1cccnc1Cl ZINC000008314733 256523010 /nfs/dbraw/zinc/52/30/10/256523010.db2.gz TYMSCDTXLGKBEB-UHFFFAOYSA-N 0 0 309.782 2.243 50 30 DEEARN Cc1cc2c(cc1-c1c(C#N)c(N)nc3c1COCC3)OCO2 ZINC000071747215 292001127 /nfs/dbraw/zinc/00/11/27/292001127.db2.gz UJJHMZJGGACEAD-UHFFFAOYSA-N 0 0 309.325 2.312 50 30 DEEARN CNC(=O)[C@@H]1CN(Cc2cccc(C#N)c2)c2ccccc2O1 ZINC000007254612 134482319 /nfs/dbraw/zinc/48/23/19/134482319.db2.gz UIEMBKXOZXBGHA-KRWDZBQOSA-N 0 0 307.353 2.072 50 30 DEEARN COc1ccc(C(=O)ONC(=N)Cc2cccs2)cc1OC ZINC000004193299 401725318 /nfs/dbraw/zinc/72/53/18/401725318.db2.gz MXVWIOVKTCDWPA-UHFFFAOYSA-N 0 0 320.370 2.437 50 30 DEEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(F)c1 ZINC000005009259 401728269 /nfs/dbraw/zinc/72/82/69/401728269.db2.gz VQLQIJORNISWEI-UHFFFAOYSA-N 0 0 308.316 2.419 50 30 DEEARN CCN(C[C@H]1CCN(C(=O)C(C)(C)C#N)C1)CC(F)(F)F ZINC000075092569 401748927 /nfs/dbraw/zinc/74/89/27/401748927.db2.gz NTBLNTKOZXSQGL-LLVKDONJSA-N 0 0 305.344 2.269 50 30 DEEARN Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c(C#N)c(C)c1C ZINC000007060278 401736210 /nfs/dbraw/zinc/73/62/10/401736210.db2.gz IJBKGJZTTCZEHC-ZDUSSCGKSA-N 0 0 319.430 2.266 50 30 DEEARN Cc1cccc(C(=O)OCC(=O)Nc2ccccc2C#N)c1N ZINC000007305329 401738598 /nfs/dbraw/zinc/73/85/98/401738598.db2.gz XOKQHOUKOWNIBI-UHFFFAOYSA-N 0 0 309.325 2.244 50 30 DEEARN N#Cc1ccccc1COC(=O)CNC(=O)c1cccc(F)c1 ZINC000007322671 401739159 /nfs/dbraw/zinc/73/91/59/401739159.db2.gz ZPVMSXSGXYDKOD-UHFFFAOYSA-N 0 0 312.300 2.171 50 30 DEEARN N#Cc1cccc(NC(=O)COC(=O)Cc2ccc(F)cc2)c1 ZINC000007514891 401740757 /nfs/dbraw/zinc/74/07/57/401740757.db2.gz SJFKOUDQFBXPAQ-UHFFFAOYSA-N 0 0 312.300 2.422 50 30 DEEARN N#Cc1cccc(NC(=O)COC(=O)/C=C/c2ccc(O)cc2)c1 ZINC000007985498 401746174 /nfs/dbraw/zinc/74/61/74/401746174.db2.gz NVLYDFJVROGCJC-RMKNXTFCSA-N 0 0 322.320 2.459 50 30 DEEARN O=C(C=C1NC[C@@H]2c3ccccc3CCN2C1=O)c1ccccc1 ZINC000000034484 401687429 /nfs/dbraw/zinc/68/74/29/401687429.db2.gz NVBGHBKKCNCNGK-XCMFGDQWSA-N 0 0 318.376 2.482 50 30 DEEARN N#Cc1cccc(C(=O)N2CCC(Nc3cccnn3)CC2)c1 ZINC000071860393 401688584 /nfs/dbraw/zinc/68/85/84/401688584.db2.gz AKVZHIQPNFAPHI-UHFFFAOYSA-N 0 0 307.357 2.065 50 30 DEEARN CCCNC(=O)CCCC(=O)N[C@@H](C#N)c1ccccc1C ZINC000072281104 401706151 /nfs/dbraw/zinc/70/61/51/401706151.db2.gz YFMQNVXMXXRWDP-HNNXBMFYSA-N 0 0 301.390 2.372 50 30 DEEARN C#CCNC(=O)c1ccc(N[C@H](CCO)c2cccs2)nc1 ZINC000072293838 401707101 /nfs/dbraw/zinc/70/71/01/401707101.db2.gz PQJITBDLIWLAJY-CYBMUJFWSA-N 0 0 315.398 2.042 50 30 DEEARN C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@H](C)[C@H](O)[C@H]12 ZINC000001531482 401708380 /nfs/dbraw/zinc/70/83/80/401708380.db2.gz QKVABRCMWRXFAF-UGGSBELWSA-N 0 0 308.374 2.145 50 30 biogenic,in-vitro DEEARN C#CCOc1ccccc1CN(C)C(=O)CC1(O)CCCC1 ZINC000073453417 401718263 /nfs/dbraw/zinc/71/82/63/401718263.db2.gz UWSRPXNRZHWJBB-UHFFFAOYSA-N 0 0 301.386 2.352 50 30 DEEARN CCc1cccc2c(C#N)cn(CC(=O)NC[C@H]3CCCO3)c21 ZINC000002845731 401718817 /nfs/dbraw/zinc/71/88/17/401718817.db2.gz LTIRSNVJAKQPOE-OAHLLOKOSA-N 0 0 311.385 2.371 50 30 DEEARN COc1ccc(CN2CC(=O)C(c3nc(C)cs3)=C2N)cc1 ZINC000013690649 401802730 /nfs/dbraw/zinc/80/27/30/401802730.db2.gz XRZWKDZZUITAAJ-UHFFFAOYSA-N 0 0 315.398 2.172 50 30 DEEARN N#Cc1ccc(OC[C@H](O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000014077420 401806193 /nfs/dbraw/zinc/80/61/93/401806193.db2.gz MWHJDGXKRIKOBL-ZDUSSCGKSA-N 0 0 314.297 2.285 50 30 DEEARN C=CCN(CC=C)C(=O)C1CCN(C(=O)c2ccco2)CC1 ZINC000008246406 401750625 /nfs/dbraw/zinc/75/06/25/401750625.db2.gz PUSZASKYMSRKPH-UHFFFAOYSA-N 0 0 302.374 2.332 50 30 DEEARN C=C(Cl)CNC(=O)[C@@H](NC(=O)c1ccccc1OC)C(C)C ZINC000075142369 401751446 /nfs/dbraw/zinc/75/14/46/401751446.db2.gz BAAFLDUBGDLOCB-AWEZNQCLSA-N 0 0 324.808 2.318 50 30 DEEARN COCC[C@@](C)(O)CNC(=O)Nc1cc(C#N)cn1C(C)(C)C ZINC000075139163 401751738 /nfs/dbraw/zinc/75/17/38/401751738.db2.gz VTPLUHGADPHROE-MRXNPFEDSA-N 0 0 322.409 2.024 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)c1nc2c3cnnc-3ncn2[nH]1 ZINC000008535150 401754099 /nfs/dbraw/zinc/75/40/99/401754099.db2.gz PTZXSLNSUOVJEE-SECBINFHSA-N 0 0 305.301 2.012 50 30 DEEARN C=CCNC(=O)c1ccccc1NC(=O)C1=CSCCO1 ZINC000009739076 401765639 /nfs/dbraw/zinc/76/56/39/401765639.db2.gz ZFRRXKKXFZVPQW-UHFFFAOYSA-N 0 0 304.371 2.146 50 30 DEEARN N#Cc1ccc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000011528902 401775025 /nfs/dbraw/zinc/77/50/25/401775025.db2.gz BKYQYZFXAVZJEI-UHFFFAOYSA-N 0 0 323.352 2.186 50 30 DEEARN CN(Cc1ccccc1N1CCOCC1)c1ccc(C#N)cn1 ZINC000012565022 401788504 /nfs/dbraw/zinc/78/85/04/401788504.db2.gz KDJKQNMPFFUWNI-UHFFFAOYSA-N 0 0 308.385 2.426 50 30 DEEARN COc1ccc(C(=N)NOC(=O)Cc2ccccc2)cc1OC ZINC000012655429 401789768 /nfs/dbraw/zinc/78/97/68/401789768.db2.gz PTSNCXROAVBNBN-UHFFFAOYSA-N 0 0 314.341 2.110 50 30 DEEARN CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000025294008 401832706 /nfs/dbraw/zinc/83/27/06/401832706.db2.gz WJHFYSYDPVQDIH-UHFFFAOYSA-N 0 0 313.401 2.279 50 30 DEEARN N#Cc1ccc(N2CCC[C@H](N3CCNC3=O)C2)cc1Cl ZINC000078726058 401863573 /nfs/dbraw/zinc/86/35/73/401863573.db2.gz FGDRENNNHBKJNZ-ZDUSSCGKSA-N 0 0 304.781 2.206 50 30 DEEARN N#Cc1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)nc1 ZINC000040480189 401925199 /nfs/dbraw/zinc/92/51/99/401925199.db2.gz DCJHPRXZFUKZJK-UHFFFAOYSA-N 0 0 320.396 2.210 50 30 DEEARN Cn1cc([N+](=O)[O-])cc1C(=O)OCc1cn2ccccc2c1C#N ZINC000032899102 401885540 /nfs/dbraw/zinc/88/55/40/401885540.db2.gz USOUJTPJTCWNLK-UHFFFAOYSA-N 0 0 324.296 2.415 50 30 DEEARN C=CCn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1cccc(C)c1 ZINC000037559289 401915119 /nfs/dbraw/zinc/91/51/19/401915119.db2.gz SXVFCPVARGKMNI-UHFFFAOYSA-N 0 0 324.384 2.424 50 30 DEEARN Cc1nnc(-c2cccc(C#N)c2)n1[C@@H]1CCN(C(C)C)C1=O ZINC000089736148 401959621 /nfs/dbraw/zinc/95/96/21/401959621.db2.gz NDGJKRRTTUAIMX-OAHLLOKOSA-N 0 0 309.373 2.307 50 30 DEEARN COC(=O)CN(Cc1ccccc1)C(=O)c1ccc(C#N)cc1 ZINC000047407157 401981860 /nfs/dbraw/zinc/98/18/60/401981860.db2.gz WICPWRVCZVQWFF-UHFFFAOYSA-N 0 0 308.337 2.374 50 30 DEEARN Cn1ncc2c1ncnc2SCCOc1cccc(C#N)c1 ZINC000048363772 401999268 /nfs/dbraw/zinc/99/92/68/401999268.db2.gz ZJCYOFXYJTTYNT-UHFFFAOYSA-N 0 0 311.370 2.406 50 30 DEEARN CNC(=O)CN(C)C(=O)c1cccc(Oc2ccc(C#N)cc2)c1 ZINC000089386086 401944103 /nfs/dbraw/zinc/94/41/03/401944103.db2.gz VXYYKUVWZUOCPK-UHFFFAOYSA-N 0 0 323.352 2.169 50 30 DEEARN COC(=O)[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(C#N)c1 ZINC000089396246 401944742 /nfs/dbraw/zinc/94/47/42/401944742.db2.gz CPZDWJCMVHAYPK-OAHLLOKOSA-N 0 0 322.324 2.054 50 30 DEEARN C[C@@H]1CN(C[C@H](O)COc2cccc(Cl)c2C#N)C[C@H](C)O1 ZINC000095974939 402039847 /nfs/dbraw/zinc/03/98/47/402039847.db2.gz MEOMGCSOTHHKJU-XQQFMLRXSA-N 0 0 324.808 2.061 50 30 DEEARN N#Cc1ccccc1OCCN1CCN(Cc2ccncc2)CC1 ZINC000095977225 402040172 /nfs/dbraw/zinc/04/01/72/402040172.db2.gz OJVJFHGSSDKZKG-UHFFFAOYSA-N 0 0 322.412 2.150 50 30 DEEARN CC(C)[C@@H](C#N)N1CCN(C(=O)CSCc2ccco2)CC1 ZINC000095984519 402041908 /nfs/dbraw/zinc/04/19/08/402041908.db2.gz YZNUDCKTRHXMDX-OAHLLOKOSA-N 0 0 321.446 2.205 50 30 DEEARN C#CCN1CCN(C[C@@H]2CO[C@H](c3ccc(Cl)cc3)O2)CC1 ZINC000095992676 402044351 /nfs/dbraw/zinc/04/43/51/402044351.db2.gz QDRYXSBMYYDPNT-SJORKVTESA-N 0 0 320.820 2.005 50 30 DEEARN CN1C[C@@H](Nc2ccc(Br)cc2C#N)CCC1=O ZINC000096008474 402046422 /nfs/dbraw/zinc/04/64/22/402046422.db2.gz SSAMBOUSODGFPB-NSHDSACASA-N 0 0 308.179 2.353 50 30 DEEARN Cc1ncc(C(=O)N(CC#Cc2ccccc2)CC(C)C)c(=O)[nH]1 ZINC000055089725 402075608 /nfs/dbraw/zinc/07/56/08/402075608.db2.gz TXHPTXGMUQMLDL-UHFFFAOYSA-N 0 0 323.396 2.228 50 30 DEEARN C[C@H](Oc1cccc(Cl)c1)C(=O)NC1(C#N)CCOCC1 ZINC000096406420 402078980 /nfs/dbraw/zinc/07/89/80/402078980.db2.gz GXZWFODPBMZIKZ-NSHDSACASA-N 0 0 308.765 2.296 50 30 DEEARN N#Cc1cccnc1N1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 ZINC000055740893 402085918 /nfs/dbraw/zinc/08/59/18/402085918.db2.gz GYBSFEXYRPCQDP-OAHLLOKOSA-N 0 0 310.401 2.348 50 30 DEEARN Cc1ccc(N(CCC#N)C(=O)CN2CCOC[C@@H]2C)cc1C ZINC000096447032 402089471 /nfs/dbraw/zinc/08/94/71/402089471.db2.gz FRDOCTJIEXQARN-INIZCTEOSA-N 0 0 315.417 2.271 50 30 DEEARN Cn1cc(/C=C\C(=O)c2ccc(N3CCOCC3)c(F)c2)cn1 ZINC000096939786 402099697 /nfs/dbraw/zinc/09/96/97/402099697.db2.gz PRDMELNPAKVCNM-DJWKRKHSSA-N 0 0 315.348 2.292 50 30 DEEARN N#C[C@@H](NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C1CC1 ZINC000097141678 402111171 /nfs/dbraw/zinc/11/11/71/402111171.db2.gz APDUAUGLUCQGSJ-SNVBAGLBSA-N 0 0 320.201 2.156 50 30 DEEARN CCCn1ncc(CN2CCN(c3ncccc3C#N)CC2)c1C ZINC000065461712 402124895 /nfs/dbraw/zinc/12/48/95/402124895.db2.gz DIIVSUIDHQNDMO-UHFFFAOYSA-N 0 0 324.432 2.190 50 30 DEEARN CC(C)(C)C(=O)Nc1cc(Br)cnc1C#CCO ZINC000066054222 402128687 /nfs/dbraw/zinc/12/86/87/402128687.db2.gz XOZAOYOZEWOALO-UHFFFAOYSA-N 0 0 311.179 2.173 50 30 DEEARN CC(N[C@H](CO)Cc1ccccc1)=C1C(=O)CC(C)(C)CC1=O ZINC000100230058 402140640 /nfs/dbraw/zinc/14/06/40/402140640.db2.gz UURJFWXKCLQEPI-HNNXBMFYSA-N 0 0 315.413 2.412 50 30 DEEARN CCOC(=O)NC(=O)C(=CNc1ccc(Cl)cc1)C(C)=O ZINC000100911966 402142884 /nfs/dbraw/zinc/14/28/84/402142884.db2.gz ZKMJTBVAWCENML-WQLSENKSSA-N 0 0 310.737 2.498 50 30 DEEARN O=C1Nc2ccccc2[C@@H]1/C=N\OCc1nnsc1Cl ZINC000100920845 402142930 /nfs/dbraw/zinc/14/29/30/402142930.db2.gz YKGKTSPGMURKRR-GANOQGBBSA-N 0 0 308.750 2.430 50 30 DEEARN Cc1cccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)c1 ZINC000067197850 402154203 /nfs/dbraw/zinc/15/42/03/402154203.db2.gz BMUQGKZCINVMAJ-UHFFFAOYSA-N 0 0 308.337 2.340 50 30 DEEARN C=C(Cl)CN(C)CC(=O)Nc1ccc(Br)cn1 ZINC000069516666 402227983 /nfs/dbraw/zinc/22/79/83/402227983.db2.gz VRSCKWWDGUNJPG-UHFFFAOYSA-N 0 0 318.602 2.467 50 30 DEEARN CSc1ccc(C#N)cc1NC(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000069583954 402232575 /nfs/dbraw/zinc/23/25/75/402232575.db2.gz BYWJOXONTDGMOR-LLVKDONJSA-N 0 0 315.398 2.230 50 30 DEEARN C=C(C)CN(CC)C(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1 ZINC000069772846 402243282 /nfs/dbraw/zinc/24/32/82/402243282.db2.gz VKNKQTNSGCBLMS-GFCCVEGCSA-N 0 0 313.394 2.413 50 30 DEEARN CC(C)COC(=O)N1CCC(C(=O)N(C)[C@H](C)CC#N)CC1 ZINC000069809326 402244891 /nfs/dbraw/zinc/24/48/91/402244891.db2.gz NNIYSBNMWODJJE-CYBMUJFWSA-N 0 0 309.410 2.252 50 30 DEEARN CC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21 ZINC000069817277 402246093 /nfs/dbraw/zinc/24/60/93/402246093.db2.gz VEURFSWJOVJWGY-UHFFFAOYSA-N 0 0 305.131 2.225 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1Cn1cccn1 ZINC000069815888 402246106 /nfs/dbraw/zinc/24/61/06/402246106.db2.gz KEJYGJHROTYWMJ-GOEBONIOSA-N 0 0 324.384 2.213 50 30 DEEARN Cc1cc(=O)[nH]c(-c2cccc(OC(=O)c3ccc(C#N)[nH]3)c2)n1 ZINC000154407753 402211583 /nfs/dbraw/zinc/21/15/83/402211583.db2.gz QMEXCNVAEVLJAL-UHFFFAOYSA-N 0 0 320.308 2.164 50 30 DEEARN C#CCN(CC(=O)N[C@](C)(C#N)C1CC1)[C@H]1CCc2ccccc21 ZINC000106111494 402212566 /nfs/dbraw/zinc/21/25/66/402212566.db2.gz PGLLYIKCIBVCID-AZUAARDMSA-N 0 0 321.424 2.418 50 30 DEEARN C[C@@H]1CC[S@](=O)CCN1C(=O)Nc1ccc(F)cc1C#N ZINC000225681827 402321478 /nfs/dbraw/zinc/32/14/78/402321478.db2.gz ZXBVPTYWFUZBLS-UZJPJQLHSA-N 0 0 309.366 2.072 50 30 DEEARN N#Cc1ccccc1OCCN1CCN(Cc2ccccn2)CC1 ZINC000071821731 402282680 /nfs/dbraw/zinc/28/26/80/402282680.db2.gz ZNDXQCNVCXDAIA-UHFFFAOYSA-N 0 0 322.412 2.150 50 30 DEEARN COc1cccc([C@@H](C#N)NC(=O)c2ccnc(F)c2)c1OC ZINC000071847784 402288146 /nfs/dbraw/zinc/28/81/46/402288146.db2.gz SLZIGXXJFIWDBJ-GFCCVEGCSA-N 0 0 315.304 2.233 50 30 DEEARN COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@@H](CSC)C1 ZINC000229862379 402345189 /nfs/dbraw/zinc/34/51/89/402345189.db2.gz QYVCJTWLVULNCC-UKRRQHHQSA-N 0 0 304.415 2.457 50 30 DEEARN Cc1cc(C[C@H](C)NC(=O)Nc2ccc(F)cc2C#N)[nH]n1 ZINC000161840878 402401465 /nfs/dbraw/zinc/40/14/65/402401465.db2.gz KYUKAFLDABPHFD-VIFPVBQESA-N 0 0 301.325 2.482 50 30 DEEARN C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@H](C)[C@@H](O)[C@H]12 ZINC000245328873 402453188 /nfs/dbraw/zinc/45/31/88/402453188.db2.gz QKVABRCMWRXFAF-ZWMNYZCKSA-N 0 0 308.374 2.145 50 30 biogenic DEEARN COc1cc(OC)cc(-n2c3c(cc(C#N)c2=O)C(=O)CCC3)c1 ZINC000032985403 286240645 /nfs/dbraw/zinc/24/06/45/286240645.db2.gz RSJZXTYJBYFYBM-UHFFFAOYSA-N 0 0 324.336 2.245 50 30 DEEARN COCCOCCn1cc(C#N)c(=O)c2cc(Cl)ccc21 ZINC000191135479 402644969 /nfs/dbraw/zinc/64/49/69/402644969.db2.gz BGOYNGZNDDOMCL-UHFFFAOYSA-N 0 0 306.749 2.190 50 30 DEEARN O=C(ON=Cc1ccc(O)cc1O)c1cccc([N+](=O)[O-])c1 ZINC000252619417 402659732 /nfs/dbraw/zinc/65/97/32/402659732.db2.gz LOVGNHSKHALZDJ-UHFFFAOYSA-N 0 0 302.242 2.197 50 30 DEEARN NC(=S)NN=C(Cc1nc2ccccc2[nH]1)c1ccccc1 ZINC000254759057 402671915 /nfs/dbraw/zinc/67/19/15/402671915.db2.gz MHQOCDYMMXXKFA-UHFFFAOYSA-N 0 0 309.398 2.343 50 30 DEEARN COc1ccc(S(=O)(=O)N2CCCC(C)(C)[C@@H]2C#N)cc1 ZINC000277537382 286347939 /nfs/dbraw/zinc/34/79/39/286347939.db2.gz WBWISCLGBZRGLR-AWEZNQCLSA-N 0 0 308.403 2.398 50 30 DEEARN CC(C)(C)OC(=O)C[C@@H]1CCCCN1c1cc(C#N)cnn1 ZINC000585117910 405870089 /nfs/dbraw/zinc/87/00/89/405870089.db2.gz BCCDCUDBPCTSSV-ZDUSSCGKSA-N 0 0 302.378 2.439 50 30 DEEARN C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(Br)c1 ZINC000132269540 196241098 /nfs/dbraw/zinc/24/10/98/196241098.db2.gz NPOSYYNWFMINLM-VIFPVBQESA-N 0 0 324.178 2.148 50 30 DEEARN Cc1nn(C)c(C)c1C(=O)N1CCC[C@@]2(CCCCO2)[C@@H]1C#N ZINC000242191280 225216370 /nfs/dbraw/zinc/21/63/70/225216370.db2.gz XEGWRBSOPBEDJM-YOEHRIQHSA-N 0 0 316.405 2.104 50 30 DEEARN Cc1cc(=O)[nH]c(NC(=S)N=Cc2ccccc2[N+](=O)[O-])n1 ZINC000006420603 418413243 /nfs/dbraw/zinc/41/32/43/418413243.db2.gz OYBLHGYAOANGML-VGOFMYFVSA-N 0 0 317.330 2.215 50 30 DEEARN N#Cc1c2c(sc1NC(=O)c1cnn3cccnc13)CCC2 ZINC000001064351 264023606 /nfs/dbraw/zinc/02/36/06/264023606.db2.gz GAANQNOYKVTPMI-UHFFFAOYSA-N 0 0 309.354 2.403 50 30 DEEARN Cn1c2ccccc2n(CN(CCC#N)Cc2cccnc2)c1=O ZINC000044894844 424813869 /nfs/dbraw/zinc/81/38/69/424813869.db2.gz MOPOHXLEMNDPTC-UHFFFAOYSA-N 0 0 321.384 2.108 50 30 DEEARN N#C[C@H](C(=O)Nc1ncccn1)C(=O)c1coc2ccccc12 ZINC000101974715 424847446 /nfs/dbraw/zinc/84/74/46/424847446.db2.gz YXJAKSANVSMDOJ-NSHDSACASA-N 0 0 306.281 2.184 50 30 DEEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OC)cc1 ZINC000004187130 277873056 /nfs/dbraw/zinc/87/30/56/277873056.db2.gz JGPFJTIFNVWCCG-AWEZNQCLSA-N 0 0 318.398 2.217 50 30 DEEARN CC(C)(C)OC(=O)N[C@@]1(C#N)CCN(C(=O)OC(C)(C)C)C1 ZINC000077011706 278441092 /nfs/dbraw/zinc/44/10/92/278441092.db2.gz HMAYGCDQNLVYHL-OAHLLOKOSA-N 0 0 311.382 2.414 50 30 DEEARN Cc1nn(-c2nc(C)cc(C)n2)c(NC(=O)c2ccco2)c1C#N ZINC000009418365 279186208 /nfs/dbraw/zinc/18/62/08/279186208.db2.gz UKYLHDAIEUIWPZ-UHFFFAOYSA-N 0 0 322.328 2.305 50 30 DEEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)n2ncnc2n1 ZINC000036619461 280375939 /nfs/dbraw/zinc/37/59/39/280375939.db2.gz CICJVVXQSHIQEK-UHFFFAOYSA-N 0 0 324.369 2.107 50 30 DEEARN CN1C(=O)N[C@H](c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O ZINC000000067234 289853627 /nfs/dbraw/zinc/85/36/27/289853627.db2.gz RMXWBTFGOFPWHN-CQSZACIVSA-N 0 0 301.302 2.298 50 30 DEEARN CCc1nc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)c(C)[nH]1 ZINC000102400665 332225558 /nfs/dbraw/zinc/22/55/58/332225558.db2.gz AIEXIMZPYHZNJC-UHFFFAOYSA-N 0 0 308.389 2.494 50 30 DEEARN C=C(C)[C@H](NC(=O)N1CC(=O)N(CC)C1)c1ccc(F)c(F)c1 ZINC000190094132 336259045 /nfs/dbraw/zinc/25/90/45/336259045.db2.gz BRFDMGQWUYCPIJ-HNNXBMFYSA-N 0 0 323.343 2.413 50 30 DEEARN Cc1nnc(S(=O)(=O)CCCC#N)n1[C@@H]1CCC[C@@H](C)C1 ZINC000097097897 337382095 /nfs/dbraw/zinc/38/20/95/337382095.db2.gz NJKOKYDGXNOYCH-DGCLKSJQSA-N 0 0 310.423 2.415 50 30 DEEARN N#Cc1ccc(C(=O)NCC(=O)N(C2CC2)C2CCCC2)cc1 ZINC000097379194 337382794 /nfs/dbraw/zinc/38/27/94/337382794.db2.gz ZRJNDVVFLLCFHK-UHFFFAOYSA-N 0 0 311.385 2.222 50 30 DEEARN C#CCNC(=O)CN(Cc1ccc(Br)cc1)C1CC1 ZINC000032825404 518274707 /nfs/dbraw/zinc/27/47/07/518274707.db2.gz NAUISEZSEARHKY-UHFFFAOYSA-N 0 0 321.218 2.163 50 30 DEEARN C#CCOC[C@H]1CCCN(C(=O)COc2ccccc2F)C1 ZINC000049031670 518313408 /nfs/dbraw/zinc/31/34/08/518313408.db2.gz YNKCTSRRFDASBF-AWEZNQCLSA-N 0 0 305.349 2.093 50 30 DEEARN C#CCn1c2ccsc2c(=O)n(-c2ccc(F)cc2F)c1=O ZINC000032088538 518344742 /nfs/dbraw/zinc/34/47/42/518344742.db2.gz PCIBEJSGFWZYHR-UHFFFAOYSA-N 0 0 318.304 2.125 50 30 DEEARN C#Cc1cccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1 ZINC000032900728 518364886 /nfs/dbraw/zinc/36/48/86/518364886.db2.gz BMDOBHPMRZNOON-BBRMVZONSA-N 0 0 300.383 2.060 50 30 DEEARN C=CCn1cc(CN(C)Cc2nc(-c3ccncc3)no2)c(C)n1 ZINC000055403899 519275624 /nfs/dbraw/zinc/27/56/24/519275624.db2.gz IUOQQXRUCVLRMT-UHFFFAOYSA-N 0 0 324.388 2.455 50 30 DEEARN CC(=O)Nc1cccc(-n2nnnc2SCCCC#N)c1 ZINC000032772325 519735668 /nfs/dbraw/zinc/73/56/68/519735668.db2.gz UZHWVVDIFVYSGQ-UHFFFAOYSA-N 0 0 302.363 2.017 50 30 DEEARN CC(C)c1ccc(OCC(=O)ONC(=N)c2ccncc2)cc1 ZINC000004819814 519838093 /nfs/dbraw/zinc/83/80/93/519838093.db2.gz RYIRVAMYCJYLKK-UHFFFAOYSA-N 0 0 313.357 2.448 50 30 DEEARN CCOC(=O)c1nnsc1N=NCc1ccccc1OC ZINC000004478121 521605822 /nfs/dbraw/zinc/60/58/22/521605822.db2.gz IYNSEKIEMUEIPD-RIYZIHGNSA-N 0 0 306.347 2.169 50 30 DEEARN COC(=O)c1ccc(OCC(=O)N(CC#N)c2ccccc2)cc1 ZINC000023866601 522141069 /nfs/dbraw/zinc/14/10/69/522141069.db2.gz ZGQRJSIMYXXXTL-UHFFFAOYSA-N 0 0 324.336 2.409 50 30 DEEARN Cc1cc2ncn(C[C@H](O)CN(C)C[C@@H](C)C#N)c2cc1C ZINC000065462351 525686585 /nfs/dbraw/zinc/68/65/85/525686585.db2.gz KITHJYFRUZBWCM-SWLSCSKDSA-N 0 0 300.406 2.106 50 30 DEEARN Cc1csc(=O)n1CCC(=O)Nc1n[nH]c(C(F)(F)F)n1 ZINC000026253052 526306562 /nfs/dbraw/zinc/30/65/62/526306562.db2.gz YNRPPMAOWQQLNL-UHFFFAOYSA-N 0 0 321.284 2.033 50 30 DEEARN N#CCCN(CCC#N)C(=O)c1ccc(N2CCCCC2=O)cc1 ZINC000058379409 526455013 /nfs/dbraw/zinc/45/50/13/526455013.db2.gz MLBULNXHTAANKO-UHFFFAOYSA-N 0 0 324.384 2.473 50 30 DEEARN N=C(NOC(=O)c1c(F)cccc1F)c1cccc([N+](=O)[O-])c1 ZINC000008552764 526809089 /nfs/dbraw/zinc/80/90/89/526809089.db2.gz BLGRMOHPIREIMQ-UHFFFAOYSA-N 0 0 321.239 2.350 50 30 DEEARN O=C1CC(c2cccs2)CC(=O)C1=CNCCc1c[nH]cn1 ZINC000003766893 526961030 /nfs/dbraw/zinc/96/10/30/526961030.db2.gz XDXRLWLFDTVVEA-UHFFFAOYSA-N 0 0 315.398 2.203 50 30 DEEARN C=CCn1cnnc1SCC(=O)N[C@@H](C)c1ccccc1 ZINC000005798371 527390690 /nfs/dbraw/zinc/39/06/90/527390690.db2.gz QDEWKIWMWZCXBD-LBPRGKRZSA-N 0 0 302.403 2.434 50 30 DEEARN C=CCN1CCN(C(=O)c2scc3c2CCCC3)CCC1=O ZINC000014989744 683850261 /nfs/dbraw/zinc/85/02/61/683850261.db2.gz DLPNTFPCGJICPK-UHFFFAOYSA-N 0 0 318.442 2.487 50 30 DEEARN CC/N=C1\SC(CC(=O)NCc2ccccc2)C(=O)N1CC ZINC000101918470 684057171 /nfs/dbraw/zinc/05/71/71/684057171.db2.gz JBGGPDZJFJSANA-VLUKHXRESA-N 0 0 319.430 2.033 50 30 DEEARN COc1cc(CN=Nc2oc(C)nc2C#N)cc(OC)c1OC ZINC000254757439 685198103 /nfs/dbraw/zinc/19/81/03/685198103.db2.gz PNZRSHMLQDRUKN-UHFFFAOYSA-N 0 0 316.317 2.327 50 30 DEEARN Cc1ccc(CCNc2ncnc(N3CCOCC3)c2C#N)cc1 ZINC000675017221 778335224 /nfs/dbraw/zinc/33/52/24/778335224.db2.gz APPNPQRNHLZBNZ-UHFFFAOYSA-N 0 0 323.400 2.148 50 30 DEEARN Nc1c2cnccc2sc1C(=O)C1=C[C@H]2OCCO[C@H]2C=C1 ZINC000675030478 778340094 /nfs/dbraw/zinc/34/00/94/778340094.db2.gz ZGDBNEUVWCUCHX-NWDGAFQWSA-N 0 0 314.366 2.341 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@@H](c3noc(C)n3)C2)N=N1 ZINC000952879330 792793597 /nfs/dbraw/zinc/79/35/97/792793597.db2.gz DDHTUNBLJVVERQ-CYBMUJFWSA-N 0 0 315.377 2.440 50 30 DEEARN C#CCCC1(CCC(=O)N2C[C@@H](C(N)=O)Cc3ccccc32)N=N1 ZINC000952881609 792796449 /nfs/dbraw/zinc/79/64/49/792796449.db2.gz OSLOFMUODJUFHI-AWEZNQCLSA-N 0 0 324.384 2.033 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@@H](c3ccnn3C)C2)N=N1 ZINC000952882513 792796810 /nfs/dbraw/zinc/79/68/10/792796810.db2.gz UXWASVNPMIOOIC-CQSZACIVSA-N 0 0 313.405 2.482 50 30 DEEARN C#CCCC1(CCC(=O)N[C@@H]2CCN(c3ccccc3)C2=O)N=N1 ZINC000952882578 792797299 /nfs/dbraw/zinc/79/72/99/792797299.db2.gz VTBMCHNHQRUTBC-OAHLLOKOSA-N 0 0 324.384 2.264 50 30 DEEARN C#CCCC1(CCC(=O)Nc2ccnn2C[C@@H]2CCOC2)N=N1 ZINC000952882437 792797303 /nfs/dbraw/zinc/79/73/03/792797303.db2.gz UJIKADUNXLEPPB-ZDUSSCGKSA-N 0 0 315.377 2.214 50 30 DEEARN C#CCNC(=O)CC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C ZINC000078996825 185143217 /nfs/dbraw/zinc/14/32/17/185143217.db2.gz AMNVPZBRZUCEKM-AGUYFDCRSA-N 0 0 306.406 2.304 50 30 DEEARN C[C@@H](Nc1ccc2c(c1)CCCC(=O)N2)C(=O)N(C)CCC#N ZINC000079030636 185147491 /nfs/dbraw/zinc/14/74/91/185147491.db2.gz INWGJKFPXWGZNT-GFCCVEGCSA-N 0 0 314.389 2.134 50 30 DEEARN C=CCNC(=O)c1ccc(NCCc2c(C)noc2C)nc1 ZINC000079031219 185147554 /nfs/dbraw/zinc/14/75/54/185147554.db2.gz RPAPTEDDLOCYGB-UHFFFAOYSA-N 0 0 300.362 2.257 50 30 DEEARN CC[C@@H](CC#N)NC(=O)CC1(CNC(=O)OC(C)(C)C)CC1 ZINC000408521738 529445592 /nfs/dbraw/zinc/44/55/92/529445592.db2.gz RMAUOBNUCQWQGX-LBPRGKRZSA-N 0 0 309.410 2.490 50 30 DEEARN N#C[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)[C@@H]1CCOC1 ZINC000095399725 185353950 /nfs/dbraw/zinc/35/39/50/185353950.db2.gz RFZBRIMXJASPHO-BMIGLBTASA-N 0 0 317.776 2.409 50 30 DEEARN CCc1nnc(N2CC[C@@H](Cc3cnn(C)c3)C2)c(C#N)c1CC ZINC000095412123 185357667 /nfs/dbraw/zinc/35/76/67/185357667.db2.gz KVGAHAIAWFACEK-ZDUSSCGKSA-N 0 0 324.432 2.276 50 30 DEEARN Cc1ccc(C#N)cc1S(=O)(=O)N(CCCO)CC(C)(C)C ZINC000095433018 185363755 /nfs/dbraw/zinc/36/37/55/185363755.db2.gz QXEUVUDLWFDBDG-UHFFFAOYSA-N 0 0 324.446 2.286 50 30 DEEARN O=C(OCC#Cc1ccccc1)c1cccc(-n2cccn2)n1 ZINC000077866940 539365052 /nfs/dbraw/zinc/36/50/52/539365052.db2.gz MAIPISFPRGMOGH-UHFFFAOYSA-N 0 0 303.321 2.476 50 30 DEEARN COC(=O)[C@H](c1cccc(C#N)c1)N1CC[C@H](CSC)C1 ZINC000083207559 539388619 /nfs/dbraw/zinc/38/86/19/539388619.db2.gz QYVCJTWLVULNCC-ZFWWWQNUSA-N 0 0 304.415 2.457 50 30 DEEARN C[C@H](NC(=O)c1cc(C#N)c[nH]1)[C@H](O)c1ccc(F)c(F)c1 ZINC000084059966 539392338 /nfs/dbraw/zinc/39/23/38/539392338.db2.gz MKIWMUPGHXASQN-RTHLEPHNSA-N 0 0 305.284 2.016 50 30 DEEARN CC(C)N(C(=O)CON=C1CCC2(CC1)OCCO2)C(C)C ZINC000084575436 539396476 /nfs/dbraw/zinc/39/64/76/539396476.db2.gz SUMMDULDPMKFJT-UHFFFAOYSA-N 0 0 312.410 2.322 50 30 DEEARN N#Cc1cccnc1N[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 ZINC000072161707 191062582 /nfs/dbraw/zinc/06/25/82/191062582.db2.gz WWNIWVZHXWBIOT-HNNXBMFYSA-N 0 0 310.332 2.305 50 30 DEEARN C[C@@H](c1cccc(C#N)c1)N1CCN(Cc2ccnc(N)c2)CC1 ZINC000225616434 186283708 /nfs/dbraw/zinc/28/37/08/186283708.db2.gz AXOAHTSATHDREI-HNNXBMFYSA-N 0 0 321.428 2.414 50 30 DEEARN CN(C)/N=C1\C[C@@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N ZINC000000268108 180743353 /nfs/dbraw/zinc/74/33/53/180743353.db2.gz CXUJDDXXXCSOIH-UGHXVNEISA-N 0 0 302.341 2.159 50 30 DEEARN Cc1ncc(CNC(=O)c2csc(CC(C)C)n2)c(N)n1 ZINC000328592023 539908676 /nfs/dbraw/zinc/90/86/76/539908676.db2.gz OBSJMLQODKMFRM-UHFFFAOYSA-N 0 0 305.407 2.527 50 30 DEEARN CCOc1ccc([N+](=O)[O-])cc1[C@H]1NC(=O)NC(C)=C1C(C)=O ZINC000000612561 180828277 /nfs/dbraw/zinc/82/82/77/180828277.db2.gz LTQKBOUIRVTSIC-CQSZACIVSA-N 0 0 319.317 2.210 50 30 DEEARN O/N=C(/c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000001401101 180862004 /nfs/dbraw/zinc/86/20/04/180862004.db2.gz HPVJEWWZJJTXLH-YVLHZVERSA-N 0 0 309.675 2.222 50 30 DEEARN COc1ccc(OC)c([C@H]2NC(=O)N(C)C3=C2C(=O)CCC3)c1 ZINC000002701459 180947228 /nfs/dbraw/zinc/94/72/28/180947228.db2.gz QTZTZHYFMPKXJV-MRXNPFEDSA-N 0 0 316.357 2.407 50 30 DEEARN COc1ccc2c(c1)CCN1C3=C(C(=O)C[C@@H]21)C(=O)O[C@@H](C)C3 ZINC000004028576 181064183 /nfs/dbraw/zinc/06/41/83/181064183.db2.gz DLRWZZDTKVAZAC-HZMBPMFUSA-N 0 0 313.353 2.157 50 30 biogenic DEEARN NC(=S)N/N=C/c1cccn1-c1ccc(Br)cc1 ZINC000004083820 181070666 /nfs/dbraw/zinc/07/06/66/181070666.db2.gz UUTGOIICJDIYNI-OVCLIPMQSA-N 0 0 323.219 2.407 50 30 DEEARN NC(CN1CCSCC1)=NOCc1c(F)cccc1Cl ZINC000004323196 181097705 /nfs/dbraw/zinc/09/77/05/181097705.db2.gz GFQMRGSWTAMLNL-UHFFFAOYSA-N 0 0 317.817 2.317 50 30 DEEARN N#Cc1nc(COc2ccccc2F)oc1N1CCOCC1 ZINC000004333082 181099487 /nfs/dbraw/zinc/09/94/87/181099487.db2.gz CLMGWGKXPQLUMT-UHFFFAOYSA-N 0 0 303.293 2.101 50 30 DEEARN Cn1nc([N+](=O)[O-])nc1N=NCc1c(O)ccc2ccccc21 ZINC000004372849 181103330 /nfs/dbraw/zinc/10/33/30/181103330.db2.gz SPIZLLAKHJSWON-OVCLIPMQSA-N 0 0 312.289 2.028 50 30 DEEARN C=CCNC1=NC(=O)C[C@H](C(=O)Nc2cccc(C)c2)S1 ZINC000004689950 181136974 /nfs/dbraw/zinc/13/69/74/181136974.db2.gz CAEDXBAMSGKZMF-GFCCVEGCSA-N 0 0 303.387 2.097 50 30 DEEARN C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2O)C1=O ZINC000004691578 181137771 /nfs/dbraw/zinc/13/77/71/181137771.db2.gz GTDANRUICDBNNK-JXMROGBWSA-N 0 0 323.146 2.233 50 30 DEEARN N#Cc1ccccc1Cn1cc(C(=O)C(N)=O)c2ccccc21 ZINC000004708683 181140494 /nfs/dbraw/zinc/14/04/94/181140494.db2.gz XRNNPTKESPGSKD-UHFFFAOYSA-N 0 0 303.321 2.229 50 30 DEEARN N#CCN1CCN(c2ncnc3sc4c(c32)CCCC4)CC1 ZINC000020026983 283052948 /nfs/dbraw/zinc/05/29/48/283052948.db2.gz IQGANSDGKUHHNV-UHFFFAOYSA-N 0 0 313.430 2.216 50 30 DEEARN CCN1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1 ZINC000004981297 181183801 /nfs/dbraw/zinc/18/38/01/181183801.db2.gz MRLFCTHOGLWXQV-UHFFFAOYSA-N 0 0 300.337 2.494 50 30 DEEARN CCc1[nH]nc(NC(=O)c2ccc(C#N)cn2)c1Br ZINC000078998314 355289962 /nfs/dbraw/zinc/28/99/62/355289962.db2.gz AGVKADVPTNGNMJ-UHFFFAOYSA-N 0 0 320.150 2.254 50 30 DEEARN N#CCCN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000079108424 355296937 /nfs/dbraw/zinc/29/69/37/355296937.db2.gz YPUYOUHPAGBXHC-UHFFFAOYSA-N 0 0 319.308 2.167 50 30 DEEARN CCOC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O ZINC000004989703 181185959 /nfs/dbraw/zinc/18/59/59/181185959.db2.gz AVAIQKBEGQIIOY-RVDMUPIBSA-N 0 0 313.697 2.168 50 30 DEEARN CCn1c(CCNC(=O)c2cccc(C#N)c2)nc2cccnc21 ZINC000075494540 191479489 /nfs/dbraw/zinc/47/94/89/191479489.db2.gz PHXOFTGHRLZEGV-UHFFFAOYSA-N 0 0 319.368 2.295 50 30 DEEARN C[C@@](O)(CNC(=O)NCc1cccc(C#N)c1)c1ccsc1 ZINC000076019850 191554348 /nfs/dbraw/zinc/55/43/48/191554348.db2.gz KZPAZHUERCKTNL-MRXNPFEDSA-N 0 0 315.398 2.327 50 30 DEEARN COc1ccc(C(=O)Cn2ccc(C)c(C#N)c2=O)cc1F ZINC000097094747 355700975 /nfs/dbraw/zinc/70/09/75/355700975.db2.gz XDWOULUWWIFAJC-UHFFFAOYSA-N 0 0 300.289 2.059 50 30 DEEARN CC[C@H](C)Oc1ccccc1C=CC(O)=C(C#N)C(=O)NC ZINC000103945605 355716449 /nfs/dbraw/zinc/71/64/49/355716449.db2.gz OWUPBTFKKWCVPP-OKWZRIHXSA-N 0 0 300.358 2.332 50 30 DEEARN N#Cc1ccc(NC[C@H]2CCS(=O)(=O)C2)c(C(F)(F)F)c1 ZINC000077911727 191795380 /nfs/dbraw/zinc/79/53/80/191795380.db2.gz SSMDGTYVHDADFP-SNVBAGLBSA-N 0 0 318.320 2.424 50 30 DEEARN Cc1ccn(Cc2csc([C@@H]3CCCO3)n2)c(=O)c1C#N ZINC000122072469 355799236 /nfs/dbraw/zinc/79/92/36/355799236.db2.gz SNOQJLVMHICAAV-ZDUSSCGKSA-N 0 0 301.371 2.385 50 30 DEEARN Cc1cccc(S(=O)(=O)N(CC#N)C2CCCC2)c1C#N ZINC000157819996 355957538 /nfs/dbraw/zinc/95/75/38/355957538.db2.gz JKQHXSAAUBKBRF-UHFFFAOYSA-N 0 0 303.387 2.324 50 30 DEEARN C=CC[C@@H](CC)NC(=O)NCC(=O)N1Cc2ccccc2C1 ZINC000225585206 356276740 /nfs/dbraw/zinc/27/67/40/356276740.db2.gz GROFLKLTKGCYCH-OAHLLOKOSA-N 0 0 301.390 2.183 50 30 DEEARN Cc1nc2c(c(=O)[nH]1)CN(c1nc(C)c(C#N)cc1Cl)C2 ZINC000585132789 357336149 /nfs/dbraw/zinc/33/61/49/357336149.db2.gz WBLKPHDFHIXMMO-UHFFFAOYSA-N 0 0 301.737 2.239 50 30 DEEARN CCn1nc(C)c(S(=O)(=O)Nc2cc(C#N)ccc2F)c1C ZINC000585141407 357338565 /nfs/dbraw/zinc/33/85/65/357338565.db2.gz UIQMMNHQUCSTSA-UHFFFAOYSA-N 0 0 322.365 2.331 50 30 DEEARN C=C[C@](C)(CCOC)C(=O)Nc1ccc2c(c1)OCC(=O)N2 ZINC000188326358 200228090 /nfs/dbraw/zinc/22/80/90/200228090.db2.gz PYXYARFRWCPBNG-MRXNPFEDSA-N 0 0 304.346 2.185 50 30 DEEARN CC(=O)Nc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000006279466 181325729 /nfs/dbraw/zinc/32/57/29/181325729.db2.gz WEPQWNOSOOIGSV-UHFFFAOYSA-N 0 0 315.354 2.317 50 30 DEEARN N#Cc1cc(C(=O)N(Cc2ccncc2)C[C@H]2CCCO2)ccn1 ZINC000193046625 200983274 /nfs/dbraw/zinc/98/32/74/200983274.db2.gz SKECDIZDXRBDFN-QGZVFWFLSA-N 0 0 322.368 2.170 50 30 DEEARN CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@H](C)S2)cc1 ZINC000006352912 181333811 /nfs/dbraw/zinc/33/38/11/181333811.db2.gz VYFDDSLTQSKMGT-YAFRSCOQSA-N 0 0 304.419 2.474 50 30 DEEARN N#Cc1cc2c(nc1N1CCC(Cn3cncn3)CC1)CCCC2 ZINC000275015647 212075020 /nfs/dbraw/zinc/07/50/20/212075020.db2.gz KRZFFLMVDPCQIT-UHFFFAOYSA-N 0 0 322.416 2.340 50 30 DEEARN CC(C)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCS1 ZINC000096428752 193637140 /nfs/dbraw/zinc/63/71/40/193637140.db2.gz SFPBCVRSLQSUSG-CQSZACIVSA-N 0 0 310.444 2.320 50 30 DEEARN Cc1cc(C)nc(NC(=N)Nc2cc([N+](=O)[O-])ccc2C)n1 ZINC000013154437 181835013 /nfs/dbraw/zinc/83/50/13/181835013.db2.gz ZLDSIMSEWWSWNV-UHFFFAOYSA-N 0 0 300.322 2.368 50 30 DEEARN CC1(C)OC(=C/C=N/c2ccc(S(N)(=O)=O)cc2)OC1(C)C ZINC000013892702 181908681 /nfs/dbraw/zinc/90/86/81/181908681.db2.gz VTJTZWPDYDFVNN-LICLKQGHSA-N 0 0 324.402 2.482 50 30 DEEARN C#CCNC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 ZINC000014167458 181931823 /nfs/dbraw/zinc/93/18/23/181931823.db2.gz HTOPYOXUBKWKEO-UHFFFAOYSA-N 0 0 308.337 2.311 50 30 DEEARN Cc1ccc(C(=O)C=CNc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000015856694 182021655 /nfs/dbraw/zinc/02/16/55/182021655.db2.gz HLZLDBMTUCMZLC-ZHACJKMWSA-N 0 0 316.382 2.451 50 30 DEEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1 ZINC000017028632 182068276 /nfs/dbraw/zinc/06/82/76/182068276.db2.gz WIEMZXKMXUVPOZ-ZDUSSCGKSA-N 0 0 311.341 2.117 50 30 DEEARN Cc1cc(C)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2C)n1 ZINC000019781756 182147762 /nfs/dbraw/zinc/14/77/62/182147762.db2.gz AOZPRELUUYTKGB-UHFFFAOYSA-N 0 0 300.322 2.368 50 30 DEEARN Cc1cc(C)n(CC(=O)NCCC2=CCCCC2)c(=O)c1C#N ZINC000020848932 182249411 /nfs/dbraw/zinc/24/94/11/182249411.db2.gz ITQMSXBBZJCREJ-UHFFFAOYSA-N 0 0 313.401 2.344 50 30 DEEARN C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12 ZINC000035870844 182788933 /nfs/dbraw/zinc/78/89/33/182788933.db2.gz 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/nfs/dbraw/zinc/01/95/16/285019516.db2.gz HHZPAYAYXXSDRV-UHFFFAOYSA-N 0 0 312.237 2.146 50 30 DEEARN N#CCN(CC#N)C(=O)c1cc(F)c(F)cc1Br ZINC000158458580 197274496 /nfs/dbraw/zinc/27/44/96/197274496.db2.gz ZWGKRWKWYPZACJ-UHFFFAOYSA-N 0 0 314.089 2.217 50 30 DEEARN C=CCn1c(N)nnc1SCc1csc(N(C)C2CC2)n1 ZINC000096475483 256556912 /nfs/dbraw/zinc/55/69/12/256556912.db2.gz RXAJKMHYMQYIKN-UHFFFAOYSA-N 0 0 322.463 2.394 50 30 DEEARN N#CCc1cccc(C(=O)NCC[S@](=O)c2ccccc2)c1 ZINC000071896465 224508478 /nfs/dbraw/zinc/50/84/78/224508478.db2.gz MQPGHUOQZZYNIO-JOCHJYFZSA-N 0 0 312.394 2.290 50 30 DEEARN C=CCSCC(=O)NC1(C(=O)OCC)Cc2ccccc2C1 ZINC000069696799 184837012 /nfs/dbraw/zinc/83/70/12/184837012.db2.gz LCAUZGYIRMCOJR-UHFFFAOYSA-N 0 0 319.426 2.123 50 30 DEEARN Cc1ccc(C)c(CN(C)S(=O)(=O)N(C)[C@@H](C)CC#N)c1 ZINC000225754540 533665841 /nfs/dbraw/zinc/66/58/41/533665841.db2.gz POKUAARTFJGWSQ-AWEZNQCLSA-N 0 0 309.435 2.214 50 30 DEEARN Cc1noc([C@]23CCC[C@H]2CN(Cc2ccncc2C#N)C3)n1 ZINC000685940592 542768689 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401687336 /nfs/dbraw/zinc/68/73/36/401687336.db2.gz DKOGJBFFDCEUHD-VCHYOVAHSA-N 0 0 309.325 2.479 50 30 DEEARN Cc1cnn(C[C@@H]2CCCCN2C(=O)c2ccc(C#N)c(C)n2)c1 ZINC000071865872 401689139 /nfs/dbraw/zinc/68/91/39/401689139.db2.gz CPRMJDUYKRTBAA-INIZCTEOSA-N 0 0 323.400 2.462 50 30 DEEARN N#Cc1c2ncn(Cc3ccccc3)c(=O)c2n2c1CCCC2 ZINC000000210173 401690792 /nfs/dbraw/zinc/69/07/92/401690792.db2.gz RPYXBCYDZWSQKJ-UHFFFAOYSA-N 0 0 304.353 2.454 50 30 DEEARN C#CCNC(=O)Cn1nc(C)nc1-c1ccc(Cl)c(Cl)c1 ZINC000072275481 401705604 /nfs/dbraw/zinc/70/56/04/401705604.db2.gz YPEDVVFFTVWBDI-UHFFFAOYSA-N 0 0 323.183 2.310 50 30 DEEARN C=CCSc1ccccc1C(=O)NCCN1CCOCC1 ZINC000072434096 401709586 /nfs/dbraw/zinc/70/95/86/401709586.db2.gz CAHZPLNXGHFBOV-UHFFFAOYSA-N 0 0 306.431 2.027 50 30 DEEARN C=CCN1c2ccc(NC(=O)COC)cc2OCC(C)(C)C1=O ZINC000008958777 401758253 /nfs/dbraw/zinc/75/82/53/401758253.db2.gz YRMIHNDXTNSCRJ-UHFFFAOYSA-N 0 0 318.373 2.209 50 30 DEEARN CCCN1C(=O)N[C@@H](c2cccc(C#N)c2)C(C(=O)OC)=C1C 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C=CCNc1ncnc2sc(C(=O)NCCCOC)c(C)c21 ZINC000015001480 401814998 /nfs/dbraw/zinc/81/49/98/401814998.db2.gz FLBFLJISBASLCS-UHFFFAOYSA-N 0 0 320.418 2.364 50 30 DEEARN N#Cc1ccc(C(=O)NCc2cccnc2-n2ccnc2)cc1 ZINC000032777612 401882447 /nfs/dbraw/zinc/88/24/47/401882447.db2.gz LYIZYAPCBZWHNI-UHFFFAOYSA-N 0 0 303.325 2.069 50 30 DEEARN Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cn1 ZINC000032894922 401885591 /nfs/dbraw/zinc/88/55/91/401885591.db2.gz SZNFSZIRNSDFCT-GFCCVEGCSA-N 0 0 309.325 2.446 50 30 DEEARN CS[C@H](C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000033226783 401889452 /nfs/dbraw/zinc/88/94/52/401889452.db2.gz QRYBQQJSYKWOAM-CQSZACIVSA-N 0 0 317.458 2.344 50 30 DEEARN CS[C@H](C)CC(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000089894565 401971652 /nfs/dbraw/zinc/97/16/52/401971652.db2.gz DFSXYRQXTJMACH-NEPJUHHUSA-N 0 0 312.435 2.402 50 30 DEEARN NC(=NOCC(=O)N1CCCc2ccccc21)c1cccs1 ZINC000050512572 402028346 /nfs/dbraw/zinc/02/83/46/402028346.db2.gz HBLMGNWXSQWALM-UHFFFAOYSA-N 0 0 315.398 2.364 50 30 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321.450 2.309 50 30 DEEARN N#C[C@@H](NC(=O)Cc1cccnc1)c1cnn(-c2ccccc2)c1 ZINC000096410123 402079418 /nfs/dbraw/zinc/07/94/18/402079418.db2.gz LAVOAGHMLGNJEO-QGZVFWFLSA-N 0 0 317.352 2.191 50 30 DEEARN C=CCOc1ccc(C(=O)N[C@H](C)c2nc[nH]n2)cc1OCC ZINC000055393658 402081160 /nfs/dbraw/zinc/08/11/60/402081160.db2.gz SSDWSFRIYHHLGT-LLVKDONJSA-N 0 0 316.361 2.259 50 30 DEEARN CCC[C@H](C#N)NC(=O)C[C@@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000096420732 402082768 /nfs/dbraw/zinc/08/27/68/402082768.db2.gz ANLHRFGWRDMGKA-LSDHHAIUSA-N 0 0 322.453 2.263 50 30 DEEARN CSC[C@H]1CCN(S(=O)(=O)c2cccc(F)c2C#N)C1 ZINC000096428193 402084650 /nfs/dbraw/zinc/08/46/50/402084650.db2.gz NCWLYTSGKNVKLF-JTQLQIEISA-N 0 0 314.407 2.071 50 30 DEEARN CC(=O)N1CC[C@@H](Nc2ccc(Br)cc2C#N)C1 ZINC000096501545 402097368 /nfs/dbraw/zinc/09/73/68/402097368.db2.gz WSLRLEKHFRHRRO-GFCCVEGCSA-N 0 0 308.179 2.353 50 30 DEEARN COc1n[nH]c(NC(=O)Cc2coc(-c3ccc(F)cc3)n2)n1 ZINC000097048547 402103014 /nfs/dbraw/zinc/10/30/14/402103014.db2.gz 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C#CCSCCNC(=O)N1CCC[C@@H]1[C@@H]1C[C@@H](C)CC[C@@H]1O ZINC000252487800 402655643 /nfs/dbraw/zinc/65/56/43/402655643.db2.gz IBSLMIAFBQINDK-JONQDZQNSA-N 0 0 324.490 2.324 50 30 DEEARN N#C[C@H](NC(=O)/C=C\c1ccnc2ccccc12)[C@H]1CCOC1 ZINC000254519618 402671436 /nfs/dbraw/zinc/67/14/36/402671436.db2.gz JGCRHPMRQWEKLO-DEUPEYTOSA-N 0 0 307.353 2.293 50 30 DEEARN CON=Cc1ccc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1 ZINC000254865590 402671781 /nfs/dbraw/zinc/67/17/81/402671781.db2.gz GZXISAFYIUSJAC-UHFFFAOYSA-N 0 0 308.359 2.177 50 30 DEEARN CCc1cc(N2CCC[C@H](NC(=O)c3ocnc3C)C2)ncn1 ZINC000329947864 404503798 /nfs/dbraw/zinc/50/37/98/404503798.db2.gz HHALGFPOOGZYRK-ZDUSSCGKSA-N 0 0 315.377 2.309 50 30 DEEARN C=CCN(C(=O)c1cn(C[C@@H]2CCOC2)nn1)c1ccccc1 ZINC000529405455 405757475 /nfs/dbraw/zinc/75/74/75/405757475.db2.gz XULJNLDKSPLHDG-AWEZNQCLSA-N 0 0 312.373 2.147 50 30 DEEARN C=C(C)C[C@@H](C)C(=O)N1CCN(c2cncc(OC)c2)CC1 ZINC000585129078 405873751 /nfs/dbraw/zinc/87/37/51/405873751.db2.gz 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303.387 2.347 50 30 DEEARN N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1 ZINC000020134000 182190570 /nfs/dbraw/zinc/19/05/70/182190570.db2.gz DPFSNGVNTGSWSZ-UHFFFAOYSA-N 0 0 318.402 2.409 50 30 DEEARN O=C(c1ccccc1)N1CCN(CC#Cc2ccccc2)CC1 ZINC000020065145 182184726 /nfs/dbraw/zinc/18/47/26/182184726.db2.gz LQMXIBDPZVMOEL-UHFFFAOYSA-N 0 0 304.393 2.496 50 30 DEEARN CCc1nc(NCCN2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020842045 182248664 /nfs/dbraw/zinc/24/86/64/182248664.db2.gz FEKNNLZLKBTJQJ-UHFFFAOYSA-N 0 0 314.433 2.139 50 30 DEEARN CCc1cc(N2CCC[C@H](Nc3ccc(C#N)nc3)C2)ncn1 ZINC000267399729 206038089 /nfs/dbraw/zinc/03/80/89/206038089.db2.gz PECXILKAGCQWLL-INIZCTEOSA-N 0 0 308.389 2.387 50 30 DEEARN COC(=O)N[C@@H](CC(C)C)C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000058278784 184098891 /nfs/dbraw/zinc/09/88/91/184098891.db2.gz VACQUPZPYBVBHC-HNNXBMFYSA-N 0 0 317.389 2.287 50 30 DEEARN CCOC(=O)N1CCN(C(=O)Nc2cc(C#N)ccc2C)CC1 ZINC000058453674 184119619 /nfs/dbraw/zinc/11/96/19/184119619.db2.gz TWELKLUYGSOXCH-UHFFFAOYSA-N 0 0 316.361 2.173 50 30 DEEARN N#Cc1ccc(NC[C@@H]2CCN(c3ccc(C#N)cn3)C2)nc1 ZINC000065464583 184349665 /nfs/dbraw/zinc/34/96/65/184349665.db2.gz XIOCZUYHUJXJFD-HNNXBMFYSA-N 0 0 304.357 2.158 50 30 DEEARN CN(C(=O)Cn1ccc2cc([N+](=O)[O-])ccc21)C1(C#N)CCC1 ZINC000065562303 184366066 /nfs/dbraw/zinc/36/60/66/184366066.db2.gz RVKQYCAEMRJCQK-UHFFFAOYSA-N 0 0 312.329 2.454 50 30 DEEARN CC[C@H](OC)C(=O)N1CCCN(c2ccccc2C#N)CC1 ZINC000065516034 184357967 /nfs/dbraw/zinc/35/79/67/184357967.db2.gz QUUUQBQOOLMGRF-INIZCTEOSA-N 0 0 301.390 2.022 50 30 DEEARN N#Cc1ccc(CCC(=O)N2CCN(Cc3ccco3)CC2)cc1 ZINC000065514223 184358137 /nfs/dbraw/zinc/35/81/37/184358137.db2.gz PHWQHOZEPWMYHX-UHFFFAOYSA-N 0 0 323.396 2.428 50 30 DEEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000102798684 296389956 /nfs/dbraw/zinc/38/99/56/296389956.db2.gz KJXVTACANCUNQN-RHIYTYFCSA-N 0 0 324.292 2.304 50 30 DEEARN C=C(C)CNC(=O)N1CCN(c2cccc(F)c2C#N)CC1 ZINC000156196334 197094175 /nfs/dbraw/zinc/09/41/75/197094175.db2.gz PHGCQFXLBOAPQO-UHFFFAOYSA-N 0 0 302.353 2.105 50 30 DEEARN COC(=O)C1(C#N)CCN(C(=O)c2cccc(C)c2C)CC1 ZINC000408519808 533165477 /nfs/dbraw/zinc/16/54/77/533165477.db2.gz GMHDVXHEWFNCEN-UHFFFAOYSA-N 0 0 300.358 2.222 50 30 DEEARN Cc1c(OCC(=O)N[C@](C)(C#N)C2CC2)cccc1[N+](=O)[O-] ZINC000048355981 256535701 /nfs/dbraw/zinc/53/57/01/256535701.db2.gz ZUIHMTMIJDMYOS-OAHLLOKOSA-N 0 0 303.318 2.091 50 30 DEEARN CC(C)n1cc(S(=O)(=O)N(CC#N)Cc2ccccc2)cn1 ZINC000096427767 256556675 /nfs/dbraw/zinc/55/66/75/256556675.db2.gz JLCPVUXRLZHBPK-UHFFFAOYSA-N 0 0 318.402 2.178 50 30 DEEARN N#CCN(CCN1CCOCC1)c1cccc(C(F)(F)F)c1 ZINC000521396536 257239986 /nfs/dbraw/zinc/23/99/86/257239986.db2.gz VDCAHLXMJOYZGX-UHFFFAOYSA-N 0 0 313.323 2.368 50 30 DEEARN N#Cc1cccc(NC(=O)COC(=O)Cc2ccsc2)c1 ZINC000003219527 401722640 /nfs/dbraw/zinc/72/26/40/401722640.db2.gz XKITYGJMFDCDTD-UHFFFAOYSA-N 0 0 300.339 2.344 50 30 DEEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)CCC3)ccc1O ZINC000004488912 401726913 /nfs/dbraw/zinc/72/69/13/401726913.db2.gz DWHJKEIQYPHHBN-LLVKDONJSA-N 0 0 301.342 2.402 50 30 DEEARN COc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c(F)c1 ZINC000006604818 401732109 /nfs/dbraw/zinc/73/21/09/401732109.db2.gz ZGXVKHKFXIQVFT-MRXNPFEDSA-N 0 0 322.336 2.046 50 30 DEEARN C=C(C)Cn1c2c3c(sc2c(=O)n(C)c1=O)CC(C)(C)OC3 ZINC000006759165 401732703 /nfs/dbraw/zinc/73/27/03/401732703.db2.gz RPZNAGGNVRPXRX-UHFFFAOYSA-N 0 0 320.414 2.189 50 30 DEEARN Nc1nc(C(F)(F)F)cc(=O)n1/N=C/C=C/c1ccccc1 ZINC000006927222 401734561 /nfs/dbraw/zinc/73/45/61/401734561.db2.gz DXBRQYXSVYNAEB-SIARZVSRSA-N 0 0 308.263 2.392 50 30 DEEARN N#Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1 ZINC000007376544 401739397 /nfs/dbraw/zinc/73/93/97/401739397.db2.gz PFABGYRPRMKTRH-UHFFFAOYSA-N 0 0 304.346 2.218 50 30 DEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1F ZINC000000062228 401687665 /nfs/dbraw/zinc/68/76/65/401687665.db2.gz XCJJPZWYQUMZQC-CYBMUJFWSA-N 0 0 317.316 2.290 50 30 DEEARN CC(=O)NC1CC(C)(C)N(OC(=O)c2ccccn2)C(C)(C)C1 ZINC000000140501 401688508 /nfs/dbraw/zinc/68/85/08/401688508.db2.gz IRPYRJYVSBNHJH-UHFFFAOYSA-N 0 0 319.405 2.311 50 30 DEEARN Cc1cnn(C[C@@H]2CCCN2C(=O)Cc2ccc(C#N)cc2)c1 ZINC000071869972 401689920 /nfs/dbraw/zinc/68/99/20/401689920.db2.gz GQFJFLNKLICMBF-KRWDZBQOSA-N 0 0 308.385 2.297 50 30 DEEARN COCc1cc(C)nc(SCC(=O)NC(C)(C)C)c1C#N ZINC000000337867 401695251 /nfs/dbraw/zinc/69/52/51/401695251.db2.gz VYFGFFHIJLPCEG-UHFFFAOYSA-N 0 0 307.419 2.415 50 30 DEEARN CCc1c(C#N)c(=O)n(-c2ccc(Cl)cc2)nc1C(=O)OC ZINC000000480026 401699468 /nfs/dbraw/zinc/69/94/68/401699468.db2.gz KGZWNRDJACPGBL-UHFFFAOYSA-N 0 0 317.732 2.107 50 30 DEEARN Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cnccn1 ZINC000000530929 401700466 /nfs/dbraw/zinc/70/04/66/401700466.db2.gz VGXYCKKYJGYYSS-UHFFFAOYSA-N 0 0 308.370 2.436 50 30 DEEARN Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC3)n1 ZINC000000546581 401700768 /nfs/dbraw/zinc/70/07/68/401700768.db2.gz LZUWNWZHRCULMD-UHFFFAOYSA-N 0 0 317.330 2.002 50 30 DEEARN COc1ccc(C(=O)c2conc2C(=O)/C=C/N(C)C)cc1 ZINC000001391802 401706602 /nfs/dbraw/zinc/70/66/02/401706602.db2.gz FGTHKNQQFGIAJI-CMDGGOBGSA-N 0 0 300.314 2.172 50 30 DEEARN COc1cc(C=NNc2nc3ccccc3[nH]c2=O)ccc1O ZINC000013597695 401801466 /nfs/dbraw/zinc/80/14/66/401801466.db2.gz QDLPQLZVMMRPSS-RQZCQDPDSA-N 0 0 310.313 2.083 50 30 DEEARN CC(C)Cc1ccc([C@@H](C)NC(=O)Cn2cnc(C#N)n2)cc1 ZINC000014143769 401807372 /nfs/dbraw/zinc/80/73/72/401807372.db2.gz ZNZHPZFXUKEMBC-CYBMUJFWSA-N 0 0 311.389 2.226 50 30 DEEARN Cc1ccc(Br)cc1S(=O)(=O)N(C)CCC#N ZINC000008774700 401756775 /nfs/dbraw/zinc/75/67/75/401756775.db2.gz YYLDMAPMUXYNCS-UHFFFAOYSA-N 0 0 317.208 2.292 50 30 DEEARN COC(=O)c1ccccc1NCC(=O)NC1(C#N)CCCCC1 ZINC000009466369 401762609 /nfs/dbraw/zinc/76/26/09/401762609.db2.gz CZASWIZRTADRCU-UHFFFAOYSA-N 0 0 315.373 2.228 50 30 DEEARN Cc1nn(CC(=O)c2ccc3c(c2)CCCC3)c(=O)c(C#N)c1C ZINC000014245404 401810013 /nfs/dbraw/zinc/81/00/13/401810013.db2.gz YKNURPKTDSNIRE-UHFFFAOYSA-N 0 0 321.380 2.494 50 30 DEEARN Cn1ncc(C#N)c1NC(=O)Cc1cccc(C(F)(F)F)c1 ZINC000011226456 401773449 /nfs/dbraw/zinc/77/34/49/401773449.db2.gz YSYGBAVSKVFWLI-UHFFFAOYSA-N 0 0 308.263 2.492 50 30 DEEARN C=CCOc1ccccc1[C@@H]1NC(=S)N=C(C)C1C(=O)OC ZINC000011214465 401773464 /nfs/dbraw/zinc/77/34/64/401773464.db2.gz LXRPPOAOUDGKNS-AWEZNQCLSA-N 0 0 318.398 2.217 50 30 DEEARN Cc1nc(S[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)n[nH]1 ZINC000011707381 401775941 /nfs/dbraw/zinc/77/59/41/401775941.db2.gz CLUAWFCLLFKTML-SNVBAGLBSA-N 0 0 307.423 2.279 50 30 DEEARN N#Cc1cccnc1N1CCN(CCOc2ccccc2)CC1 ZINC000012567531 401788310 /nfs/dbraw/zinc/78/83/10/401788310.db2.gz WOIQLLZJVUOOMP-UHFFFAOYSA-N 0 0 308.385 2.154 50 30 DEEARN CC1(C)NC(=O)N(CCSCc2ccc(C#N)cc2)C1=O ZINC000031421318 401870936 /nfs/dbraw/zinc/87/09/36/401870936.db2.gz RMAJOFXUIKJMQH-UHFFFAOYSA-N 0 0 303.387 2.122 50 30 DEEARN Cc1cc(CN2CCN(Cc3cc(C#N)ccc3F)CC2)on1 ZINC000025437326 401834273 /nfs/dbraw/zinc/83/42/73/401834273.db2.gz OMEPMJUNZQVNEX-UHFFFAOYSA-N 0 0 314.364 2.312 50 30 DEEARN CS(=O)(=O)Nc1ccc(NC(=O)c2cccc(C#N)c2)cc1 ZINC000027130867 401843883 /nfs/dbraw/zinc/84/38/83/401843883.db2.gz HWDUJNPJMCNOLQ-UHFFFAOYSA-N 0 0 315.354 2.182 50 30 DEEARN N#C[C@H](NC(=O)CCSc1ccccc1F)[C@H]1CCOC1 ZINC000078503958 401853584 /nfs/dbraw/zinc/85/35/84/401853584.db2.gz SSSCGDMEYGRBJU-AAEUAGOBSA-N 0 0 308.378 2.353 50 30 DEEARN COc1ccc(C(=O)NCc2noc(C(C)C)n2)cc1C#N ZINC000033328378 401890382 /nfs/dbraw/zinc/89/03/82/401890382.db2.gz REFGYYWAKOYSMF-UHFFFAOYSA-N 0 0 300.318 2.003 50 30 DEEARN N#CCC[C@H](C#N)CN1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036396682 401905649 /nfs/dbraw/zinc/90/56/49/401905649.db2.gz UKXWIKGBUWTTFR-CQSZACIVSA-N 0 0 314.364 2.027 50 30 DEEARN O=C1CSC(=S)N1/N=C/c1ccc(OC(F)F)cc1 ZINC000036611947 401905751 /nfs/dbraw/zinc/90/57/51/401905751.db2.gz WYZASFHTHCPBJK-LHHJGKSTSA-N 0 0 302.327 2.482 50 30 DEEARN C=CCc1cc(CNC(=O)c2cnccn2)cc(OC)c1OC ZINC000050527454 402028931 /nfs/dbraw/zinc/02/89/31/402028931.db2.gz XCVAIGDOFMRUFC-UHFFFAOYSA-N 0 0 313.357 2.152 50 30 DEEARN C=CCc1cc(CNS(=O)(=O)CCC)cc(OC)c1OC ZINC000051164425 402031797 /nfs/dbraw/zinc/03/17/97/402031797.db2.gz GFQBFUFMELFQJU-UHFFFAOYSA-N 0 0 313.419 2.262 50 30 DEEARN N#Cc1c(Cl)nsc1N1CCN(Cc2ccncc2)CC1 ZINC000051347974 402034049 /nfs/dbraw/zinc/03/40/49/402034049.db2.gz UIPAXERPXWBRTM-UHFFFAOYSA-N 0 0 319.821 2.385 50 30 DEEARN C#CCN(C1CCCC1)S(=O)(=O)Cc1cc(C#N)ccc1F ZINC000095980856 402041494 /nfs/dbraw/zinc/04/14/94/402041494.db2.gz LUOJWQQUHPRMAT-UHFFFAOYSA-N 0 0 320.389 2.405 50 30 DEEARN N#Cc1cc2c(nc1NCCOC[C@H]1CCCO1)CCCC2 ZINC000095980557 402041657 /nfs/dbraw/zinc/04/16/57/402041657.db2.gz YTVXQZLFMFFWAB-OAHLLOKOSA-N 0 0 301.390 2.440 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1NCCc1nnc2n1CCCC2 ZINC000096011419 402046736 /nfs/dbraw/zinc/04/67/36/402046736.db2.gz OMACBNLRMPPATD-UHFFFAOYSA-N 0 0 312.333 2.049 50 30 DEEARN N#Cc1ccccc1OCC(=O)Nc1n[nH]c(-c2ccccn2)n1 ZINC000053524705 402057598 /nfs/dbraw/zinc/05/75/98/402057598.db2.gz PYTWKYOWVITONK-UHFFFAOYSA-N 0 0 320.312 2.405 50 30 DEEARN N#CCSCC(=O)NCCNc1ncc(Cl)cc1Cl ZINC000048782828 402007957 /nfs/dbraw/zinc/00/79/57/402007957.db2.gz WQEGPIWODFVACK-UHFFFAOYSA-N 0 0 319.217 2.173 50 30 DEEARN Cc1cc(C#N)cc(C)c1OC(=O)CCNC(=O)[C@@H]1C[C@@H]1C ZINC000096425807 402083494 /nfs/dbraw/zinc/08/34/94/402083494.db2.gz AHVWKTKFGHJKIW-IINYFYTJSA-N 0 0 300.358 2.243 50 30 DEEARN CCN(C[C@H]1CCN(c2nccnc2C#N)C1)CC(F)(F)F ZINC000096449430 402090040 /nfs/dbraw/zinc/09/00/40/402090040.db2.gz FZMZHPJLFJPFQS-LLVKDONJSA-N 0 0 313.327 2.059 50 30 DEEARN Cn1ncc2c1CC/C(=C\c1ccc(-n3cncn3)c(F)c1)C2=O ZINC000058183989 402099065 /nfs/dbraw/zinc/09/90/65/402099065.db2.gz NGGRRXOUCQGJEQ-WUXMJOGZSA-N 0 0 323.331 2.352 50 30 DEEARN N#Cc1cc(F)c(N2CCC[C@@H](C(=O)NC3CC3)C2)c(F)c1 ZINC000058281392 402099487 /nfs/dbraw/zinc/09/94/87/402099487.db2.gz AXUHCNGKMRPYAO-LLVKDONJSA-N 0 0 305.328 2.331 50 30 DEEARN COC[C@](C)(C#N)NC(=O)c1ccccc1OC(F)(F)F ZINC000097033585 402100441 /nfs/dbraw/zinc/10/04/41/402100441.db2.gz OZOIBSYDYHYMKH-LBPRGKRZSA-N 0 0 302.252 2.244 50 30 DEEARN N#Cc1c(NCCC(=O)NCc2ccccc2)nc2ccccn21 ZINC000097082440 402104925 /nfs/dbraw/zinc/10/49/25/402104925.db2.gz WXOGJDCGNBYROX-UHFFFAOYSA-N 0 0 319.368 2.324 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](C2OCCO2)C1 ZINC000060362984 402105221 /nfs/dbraw/zinc/10/52/21/402105221.db2.gz ARGCTSGWPSOYNG-NSHDSACASA-N 0 0 303.318 2.056 50 30 DEEARN CC#CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000097164693 402113943 /nfs/dbraw/zinc/11/39/43/402113943.db2.gz AROUYUOMPNOIHE-KBPBESRZSA-N 0 0 301.390 2.445 50 30 DEEARN CN(C)c1ncnc2c1CN(Cc1ccc(C#N)cc1F)CC2 ZINC000097202465 402116927 /nfs/dbraw/zinc/11/69/27/402116927.db2.gz BPPBEFAIYLUOBR-UHFFFAOYSA-N 0 0 311.364 2.112 50 30 DEEARN CS(=O)(=O)Nc1ccc(C(=O)/C=C\c2cccnc2)cc1 ZINC000096189861 402066760 /nfs/dbraw/zinc/06/67/60/402066760.db2.gz FXMFXADAZUBLJT-WTKPLQERSA-N 0 0 302.355 2.349 50 30 DEEARN C[C@@H](Cn1cnc(C#N)c1C#N)C(=O)c1ccc(F)c(F)c1 ZINC000097379907 402123865 /nfs/dbraw/zinc/12/38/65/402123865.db2.gz ATTRBZKHBUSANL-VIFPVBQESA-N 0 0 300.268 2.424 50 30 DEEARN C=CCNc1nc2nc(=O)n(-c3ccc(CC)cc3)c(=O)c-2c[nH]1 ZINC000067263558 402155680 /nfs/dbraw/zinc/15/56/80/402155680.db2.gz VSUJUJSZUUPNSU-UHFFFAOYSA-N 0 0 323.356 2.042 50 30 DEEARN Cc1cnn(C[C@@H]2CN(Cc3ccc(F)cc3C#N)CCO2)c1 ZINC000069436904 402223828 /nfs/dbraw/zinc/22/38/28/402223828.db2.gz IYVJWUOTZKZIHL-KRWDZBQOSA-N 0 0 314.364 2.103 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)c1nn(-c2ccccc2)c(C)cc1=O ZINC000069452000 402224175 /nfs/dbraw/zinc/22/41/75/402224175.db2.gz WPAIRKIIZDMWLB-ZDUSSCGKSA-N 0 0 324.384 2.163 50 30 DEEARN Cc1cnn(C[C@H]2CN(Cc3ccc(C#N)cc3F)CCO2)c1 ZINC000069445556 402224227 /nfs/dbraw/zinc/22/42/27/402224227.db2.gz OQDCOSYOTIRYGM-MRXNPFEDSA-N 0 0 314.364 2.103 50 30 DEEARN CN(CC#N)C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 ZINC000069707865 402240395 /nfs/dbraw/zinc/24/03/95/402240395.db2.gz YQHSHKUQOMILBH-ZDUSSCGKSA-N 0 0 303.362 2.234 50 30 DEEARN Cc1ccc(NC(=O)CN(C)CCOc2ccccc2C#N)nc1 ZINC000069014135 402211805 /nfs/dbraw/zinc/21/18/05/402211805.db2.gz LRLVYLMQEOHRHU-UHFFFAOYSA-N 0 0 324.384 2.211 50 30 DEEARN COc1nccc(N[C@@H](Cc2ccccn2)[C@H]2C[C@@H](O)C2)c1C#N ZINC000219767042 402299689 /nfs/dbraw/zinc/29/96/89/402299689.db2.gz SMUIUUOVOJZEML-JDFRZJQESA-N 0 0 324.384 2.151 50 30 DEEARN CCn1c(CNC(=O)c2ccc(C#N)nc2)nc2ccccc21 ZINC000220181675 402300959 /nfs/dbraw/zinc/30/09/59/402300959.db2.gz RZFNKPCXNNNCMQ-UHFFFAOYSA-N 0 0 305.341 2.253 50 30 DEEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)/C=C/c2ccco2)C1 ZINC000225479022 402319203 /nfs/dbraw/zinc/31/92/03/402319203.db2.gz NJFNZIYJZUUAHQ-VBROQKIQSA-N 0 0 324.340 2.024 50 30 DEEARN N#Cc1cccc(C(=O)N[C@H]2CC[C@H](Oc3cnccn3)CC2)c1 ZINC000245053693 402451834 /nfs/dbraw/zinc/45/18/34/402451834.db2.gz PGIONMAHHIWHNE-WKILWMFISA-N 0 0 322.368 2.468 50 30 DEEARN CCN(C[C@H](C)C#N)S(=O)(=O)c1c(F)c(F)cc(F)c1F ZINC000170616484 402507581 /nfs/dbraw/zinc/50/75/81/402507581.db2.gz PURSAHDYBSCFKY-SSDOTTSWSA-N 0 0 324.299 2.413 50 30 DEEARN C=CCOCCCC(=O)N1CCN(C(=O)C2CCCCC2)CC1 ZINC000170643242 402509667 /nfs/dbraw/zinc/50/96/67/402509667.db2.gz QYABMUPZOXLZEE-UHFFFAOYSA-N 0 0 322.449 2.220 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000248383014 402588622 /nfs/dbraw/zinc/58/86/22/402588622.db2.gz YXFPHKVQJWOYKO-HOCLYGCPSA-N 0 0 313.401 2.022 50 30 DEEARN C#CCN(C)C(=O)c1scc(C)c1I ZINC000191151390 402645991 /nfs/dbraw/zinc/64/59/91/402645991.db2.gz UYALQURMEHISEH-UHFFFAOYSA-N 0 0 319.167 2.366 50 30 DEEARN C=CC[C@@H](CC)NC(=O)NC[C@H]1CC[C@@H](c2nc(C)no2)O1 ZINC000253419030 402664960 /nfs/dbraw/zinc/66/49/60/402664960.db2.gz HEZUTVZKMDYYDU-UPJWGTAASA-N 0 0 308.382 2.252 50 30 DEEARN C#CC[C@H](CC)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1 ZINC000195546935 402850801 /nfs/dbraw/zinc/85/08/01/402850801.db2.gz RHCOCVINAQPCHS-RYUDHWBXSA-N 0 0 305.344 2.066 50 30 DEEARN Cc1nccn1CC1(CNC(=O)Nc2ccc(C#N)nc2)CC1 ZINC000299759070 403566762 /nfs/dbraw/zinc/56/67/62/403566762.db2.gz NBSHFOGLEHZNRU-UHFFFAOYSA-N 0 0 310.361 2.060 50 30 DEEARN Cc1nc(-c2ccc(C(=O)N3CC(O)(CC#N)C3)cc2)cs1 ZINC000252479584 225247203 /nfs/dbraw/zinc/24/72/03/225247203.db2.gz BIAAWOSNVPARLR-UHFFFAOYSA-N 0 0 313.382 2.219 50 30 DEEARN C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NC(N)=O ZINC000003322336 264006276 /nfs/dbraw/zinc/00/62/76/264006276.db2.gz QPHLVPLBSUFYIV-NSHDSACASA-N 0 0 309.325 2.187 50 30 DEEARN C=C(Cl)CS(=O)(=O)Cc1nc(-c2cccs2)no1 ZINC000045358362 424816576 /nfs/dbraw/zinc/81/65/76/424816576.db2.gz RUWQKWCTJHFKLU-UHFFFAOYSA-N 0 0 304.780 2.465 50 30 DEEARN N#Cc1ccc(N2CCC[C@@H](C(=O)Nc3nccs3)C2)nc1 ZINC000048367074 424832936 /nfs/dbraw/zinc/83/29/36/424832936.db2.gz KYBSSKSLTPOZCU-GFCCVEGCSA-N 0 0 313.386 2.265 50 30 DEEARN COC(=O)[C@@H]1C(=O)C(=CNc2ccccc2O)C(=O)CC1(C)C ZINC000103694497 424848400 /nfs/dbraw/zinc/84/84/00/424848400.db2.gz ZLRQPQJQQWQPOM-CMUBDUJZSA-N 0 0 317.341 2.045 50 30 DEEARN CC1(C)Cc2c(C#N)c(NC(=O)N3CCOCC3)sc2CO1 ZINC000006662621 276150416 /nfs/dbraw/zinc/15/04/16/276150416.db2.gz 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/nfs/dbraw/zinc/77/08/54/331770854.db2.gz SUXPYLJWVCVMQV-UHFFFAOYSA-N 0 0 311.313 2.302 50 30 DEEARN N#CCN(CC#N)C(=O)c1cnc(Cc2ccc(F)cc2)s1 ZINC000069456464 331913892 /nfs/dbraw/zinc/91/38/92/331913892.db2.gz UJFMMUHOOVBDBE-UHFFFAOYSA-N 0 0 314.345 2.362 50 30 DEEARN C#CCOC[C@@H](O)CN(Cc1ccsc1)Cc1ccco1 ZINC000036099348 518304947 /nfs/dbraw/zinc/30/49/47/518304947.db2.gz LPXKMPGAGXEJKJ-HNNXBMFYSA-N 0 0 305.399 2.354 50 30 DEEARN C#Cc1cccc(NC(=O)CNC(=O)CCOc2ccccc2)c1 ZINC000058201800 518362401 /nfs/dbraw/zinc/36/24/01/518362401.db2.gz LYJJIVDUWQPHMZ-UHFFFAOYSA-N 0 0 322.364 2.192 50 30 DEEARN C#Cc1cccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1 ZINC000032900725 518364408 /nfs/dbraw/zinc/36/44/08/518364408.db2.gz BMDOBHPMRZNOON-CZUORRHYSA-N 0 0 300.383 2.060 50 30 DEEARN CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)c1ccccc1 ZINC000034173704 518839975 /nfs/dbraw/zinc/83/99/75/518839975.db2.gz QMCZMSKKAHWYBJ-GFCCVEGCSA-N 0 0 315.391 2.229 50 30 DEEARN C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(F)cc2F)CC1 ZINC000020311769 518862297 /nfs/dbraw/zinc/86/22/97/518862297.db2.gz JKXNEDCMODKRFR-GFCCVEGCSA-N 0 0 310.344 2.062 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 ZINC000020311801 518864029 /nfs/dbraw/zinc/86/40/29/518864029.db2.gz LQEMWELMZYYXIJ-ZDUSSCGKSA-N 0 0 308.809 2.438 50 30 DEEARN Cc1nc(NC(=O)N(CCO)[C@H]2CCCSC2)sc1C ZINC000331271921 534451422 /nfs/dbraw/zinc/45/14/22/534451422.db2.gz NQQKFTIEHMIPFP-NSHDSACASA-N 0 0 315.464 2.495 50 30 DEEARN CCOC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C2CC2)cc1 ZINC000021605639 521523437 /nfs/dbraw/zinc/52/34/37/521523437.db2.gz OHTRORHDQIFTAW-KRWDZBQOSA-N 0 0 316.357 2.051 50 30 DEEARN CNC(=O)[C@@H](C#N)C(=O)CCc1cccc(OC2CCCC2)c1 ZINC000070033550 524080292 /nfs/dbraw/zinc/08/02/92/524080292.db2.gz UOIQANDZQCPQJR-INIZCTEOSA-N 0 0 314.385 2.395 50 30 DEEARN C[C@@H](CC(=O)NC1(C#N)CCOCC1)C(=O)c1cccc(F)c1 ZINC000073729963 524364128 /nfs/dbraw/zinc/36/41/28/524364128.db2.gz VBVKCSLJISBUTL-LBPRGKRZSA-N 0 0 318.348 2.224 50 30 DEEARN N#Cc1ccnc(NC[C@@H](O)COc2ccc(F)c(F)c2)c1 ZINC000330032080 534825271 /nfs/dbraw/zinc/82/52/71/534825271.db2.gz HXAORCCGDYYOIV-LLVKDONJSA-N 0 0 305.284 2.083 50 30 DEEARN Cc1cc(NC(=O)CON=C(N)Cc2ccccc2Cl)no1 ZINC000058342545 525149941 /nfs/dbraw/zinc/14/99/41/525149941.db2.gz SGPULAFFQMVYQC-UHFFFAOYSA-N 0 0 322.752 2.106 50 30 DEEARN C[C@H](Nc1ccc(CC#N)cc1)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012542943 525649237 /nfs/dbraw/zinc/64/92/37/525649237.db2.gz XMZMLWJECCSZAF-MJBXVCDLSA-N 0 0 301.390 2.189 50 30 DEEARN C[C@@H](Nc1cccc(Cn2cccn2)c1)C(=O)N(C)CCC#N ZINC000079029550 525718348 /nfs/dbraw/zinc/71/83/48/525718348.db2.gz VUGJXIQSOUXNNL-CQSZACIVSA-N 0 0 311.389 2.104 50 30 DEEARN N#CCN(CC(=O)NC1(C#N)CCCCC1)Cc1ccccc1 ZINC000058424615 526470836 /nfs/dbraw/zinc/47/08/36/526470836.db2.gz UIZGNRJNSXSSIO-UHFFFAOYSA-N 0 0 310.401 2.355 50 30 DEEARN CCOc1cccc(C(=O)N[C@H]2CCN(c3cnn(C)c3)C2)c1 ZINC000328587205 563929692 /nfs/dbraw/zinc/92/96/92/563929692.db2.gz HJTCOQSIGRJGPO-AWEZNQCLSA-N 0 0 314.389 2.402 50 30 DEEARN CN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](OS(C)(=O)=O)CC1 ZINC000115497536 625421769 /nfs/dbraw/zinc/42/17/69/625421769.db2.gz VFMAFTPQWVNDMU-XYPYZODXSA-N 0 0 307.412 2.141 50 30 DEEARN C#Cc1ccc(COC(=O)CCNC(=O)OC(C)(C)C)nc1 ZINC000888099255 635547099 /nfs/dbraw/zinc/54/70/99/635547099.db2.gz DPDIYQNXCMXRIE-UHFFFAOYSA-N 0 0 304.346 2.021 50 30 DEEARN COCc1ccc(NC(=O)N[C@]23C[C@H]2COC3(C)C)cc1C#N ZINC000888100495 635551331 /nfs/dbraw/zinc/55/13/31/635551331.db2.gz STAWNVXPOKYBTJ-SUMWQHHRSA-N 0 0 315.373 2.394 50 30 DEEARN CCCCC#C[C@@](C)(O)C[NH2+][C@H](Cc1ccccc1)C(=O)[O-] ZINC000003087453 683831166 /nfs/dbraw/zinc/83/11/66/683831166.db2.gz OOQQMOMCIHDPIR-SJLPKXTDSA-N 0 0 303.402 2.217 50 30 DEEARN C=CCNC(=O)COC(=O)/C=C\c1ccc(OC(F)F)cc1 ZINC000006456644 683835640 /nfs/dbraw/zinc/83/56/40/683835640.db2.gz CSNVTIHTLWEJAW-YVMONPNESA-N 0 0 311.284 2.147 50 30 DEEARN O=C1CSC(=S)N1N=C/C=C/c1ccccc1[N+](=O)[O-] ZINC000252511355 685193841 /nfs/dbraw/zinc/19/38/41/685193841.db2.gz 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/nfs/dbraw/zinc/55/17/15/1090551715.db2.gz APICKSXDEPAQGM-CQSZACIVSA-N 0 0 314.433 2.180 50 30 DEEARN C=C(Cl)CN1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000079036809 185147936 /nfs/dbraw/zinc/14/79/36/185147936.db2.gz FQYSMKKWNIFEAA-INIZCTEOSA-N 0 0 319.836 2.162 50 30 DEEARN C=CCn1nnnc1SCc1csc(N(C)C2CC2)n1 ZINC000079105148 185158684 /nfs/dbraw/zinc/15/86/84/185158684.db2.gz FOUZZPKRPYEKDN-UHFFFAOYSA-N 0 0 308.436 2.207 50 30 DEEARN CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(C#N)cs1)CC2 ZINC000095409450 185357003 /nfs/dbraw/zinc/35/70/03/185357003.db2.gz JQYATIPXLHTWNN-UONOGXRCSA-N 0 0 320.414 2.012 50 30 DEEARN C[C@](C#N)(NC(=O)c1cccc(CN2CCCC2=O)c1)C1CC1 ZINC000083862115 539390226 /nfs/dbraw/zinc/39/02/26/539390226.db2.gz FQKSEPMGWCWHEQ-GOSISDBHSA-N 0 0 311.385 2.231 50 30 DEEARN C#CCN(C(=O)c1cnn(-c2ccncc2)c1C)c1nccs1 ZINC000090632710 539417419 /nfs/dbraw/zinc/41/74/19/539417419.db2.gz DDUMMEFELVTRJL-UHFFFAOYSA-N 0 0 323.381 2.312 50 30 DEEARN CCn1cnnc1C1CCN(C(=O)c2ccc(C#N)cc2)CC1 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CCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1 ZINC000004223025 181085962 /nfs/dbraw/zinc/08/59/62/181085962.db2.gz OYAJGXDSVFXBGY-UHFFFAOYSA-N 0 0 312.373 2.364 50 30 DEEARN O=C(c1cccs1)C1=C(O)C(=O)N[C@@H]1c1ccc(O)cc1 ZINC000004453207 181110417 /nfs/dbraw/zinc/11/04/17/181110417.db2.gz CZIVNLLSQDOXDK-GFCCVEGCSA-N 0 0 301.323 2.320 50 30 DEEARN CCOC(=O)c1nnsc1N=NCc1ccc(OC)cc1 ZINC000004478133 181112196 /nfs/dbraw/zinc/11/21/96/181112196.db2.gz MLGKMVKPIAKLMV-RIYZIHGNSA-N 0 0 306.347 2.169 50 30 DEEARN C#CCOc1ccc(N(C)C(=O)c2nccn3ccnc23)cc1 ZINC000073477022 354961897 /nfs/dbraw/zinc/96/18/97/354961897.db2.gz VFEAAMXTFWBXLC-UHFFFAOYSA-N 0 0 306.325 2.018 50 30 DEEARN C[C@H](C(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1)n1cncn1 ZINC000075298277 355079607 /nfs/dbraw/zinc/07/96/07/355079607.db2.gz KAKPGLIPBSPMPQ-KBMXLJTQSA-N 0 0 309.373 2.137 50 30 DEEARN C#CCOc1ccc(C(=O)NC[C@@](C)(O)c2cccs2)cc1 ZINC000076083948 355124270 /nfs/dbraw/zinc/12/42/70/355124270.db2.gz ZBQBPRRJWWYEOQ-QGZVFWFLSA-N 0 0 315.394 2.398 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C[C@@H](C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O ZINC000000168011 401688787 /nfs/dbraw/zinc/68/87/87/401688787.db2.gz IGBICXNBNMNKPI-NSHDSACASA-N 0 0 319.320 2.181 50 30 DEEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(C)cc2)C1=O ZINC000000257276 401692490 /nfs/dbraw/zinc/69/24/90/401692490.db2.gz SGTWCVIKGYYHSZ-HXUWFJFHSA-N 0 0 319.360 2.435 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccc(Br)cc1 ZINC000000291077 401693441 /nfs/dbraw/zinc/69/34/41/401693441.db2.gz RJIAIPXGFBFAEJ-NSHDSACASA-N 0 0 310.147 2.363 50 30 DEEARN C=CCn1nnnc1SCC(=O)Nc1cccc(C)c1C ZINC000008021504 401746947 /nfs/dbraw/zinc/74/69/47/401746947.db2.gz JZNXHDKBAOYEDH-UHFFFAOYSA-N 0 0 303.391 2.207 50 30 DEEARN COc1cccc(/C=N/n2c3ccccc3nc2CO)c1OC ZINC000000530680 401700134 /nfs/dbraw/zinc/70/01/34/401700134.db2.gz VXUQCUCIVDKXCG-VCHYOVAHSA-N 0 0 311.341 2.428 50 30 DEEARN C#CCOc1ccc(NC(=O)c2ccc(C(=O)OC)cn2)cc1 ZINC000072273236 401705607 /nfs/dbraw/zinc/70/56/07/401705607.db2.gz PVWXCQMNFSAVBG-UHFFFAOYSA-N 0 0 310.309 2.133 50 30 DEEARN C=CCOn1c2ccccc2[n+]([O-])c(-c2ccc(C)cc2)c1=O ZINC000001783233 401710922 /nfs/dbraw/zinc/71/09/22/401710922.db2.gz BQOPFFXRXZAVDL-UHFFFAOYSA-N 0 0 308.337 2.225 50 30 DEEARN O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000002522701 401714841 /nfs/dbraw/zinc/71/48/41/401714841.db2.gz MVQNJLJLEGZFGP-UHFFFAOYSA-N 0 0 323.304 2.138 50 30 in-vitro DEEARN C=CCSc1nnc(CCc2nnc(SCC=C)[nH]2)[nH]1 ZINC000002585201 401715238 /nfs/dbraw/zinc/71/52/38/401715238.db2.gz BUXHUFITMRBXGY-UHFFFAOYSA-N 0 0 308.436 2.264 50 30 DEEARN COCCCN1C(=O)CS/C1=N\c1ccc2c(c1)OCCO2 ZINC000002741070 401717675 /nfs/dbraw/zinc/71/76/75/401717675.db2.gz OFINLWLJNHFFPS-NXVVXOECSA-N 0 0 322.386 2.057 50 30 DEEARN COc1cc(NC(=N)Nc2nc(C)cc(C)n2)cc(OC)c1 ZINC000013124805 401797279 /nfs/dbraw/zinc/79/72/79/401797279.db2.gz ZRDSBBAVUWTFNV-UHFFFAOYSA-N 0 0 301.350 2.169 50 30 DEEARN Cc1csc(C2=C(N)N(CCc3cccs3)CC2=O)n1 ZINC000013728187 401803717 /nfs/dbraw/zinc/80/37/17/401803717.db2.gz NZPQEFZAVVGAKP-UHFFFAOYSA-N 0 0 305.428 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ZINC000097144718 402111332 /nfs/dbraw/zinc/11/13/32/402111332.db2.gz KJPGCXLUWYBNPP-UHFFFAOYSA-N 0 0 316.361 2.207 50 30 DEEARN COC[C@@](C)(C#N)NC(=O)/C=C\c1cnc(C(C)(C)C)s1 ZINC000098056692 402136052 /nfs/dbraw/zinc/13/60/52/402136052.db2.gz MMHOPIQVZKPKEX-IDTUSYRASA-N 0 0 307.419 2.499 50 30 DEEARN CN1c2ccccc2S/C1=C/C(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000100268060 402140562 /nfs/dbraw/zinc/14/05/62/402140562.db2.gz WEDPLPVXKOIWTO-BTAWCLGRSA-N 0 0 323.439 2.464 50 30 DEEARN CC/N=C1/SC(CC(=O)NC2CCCCC2)C(=O)N1CC ZINC000100878958 402142757 /nfs/dbraw/zinc/14/27/57/402142757.db2.gz QLJULGLASUDEHU-IUDBQGPFSA-N 0 0 311.451 2.165 50 30 DEEARN Cc1c(C(=O)N2CCOCC2)oc2c1/C(=N\O)CC(C)(C)C2 ZINC000100931422 402142934 /nfs/dbraw/zinc/14/29/34/402142934.db2.gz HRRJOCPIDSRZDC-BOPFTXTBSA-N 0 0 306.362 2.211 50 30 DEEARN COc1cc(-c2cc([C@H]3CCOC3)c(C#N)c(N)n2)ccc1O ZINC000067714415 402169638 /nfs/dbraw/zinc/16/96/38/402169638.db2.gz QPZXFKMRIJNRRY-NSHDSACASA-N 0 0 311.341 2.421 50 30 DEEARN C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(-c2cc[nH]n2)cc1 ZINC000154591669 402219954 /nfs/dbraw/zinc/21/99/54/402219954.db2.gz XWZJSKWYVIDXTP-UHFFFAOYSA-N 0 0 312.373 2.440 50 30 DEEARN Cc1ncc2c(n1)CN(Cc1cn3ccccc3c1C#N)CC2 ZINC000069464516 402225465 /nfs/dbraw/zinc/22/54/65/402225465.db2.gz KNDHCIIOGDVLPA-UHFFFAOYSA-N 0 0 303.369 2.468 50 30 DEEARN Cc1nnc(NCCNC(=O)CC2CCCC2)c(C#N)c1C ZINC000069487999 402225760 /nfs/dbraw/zinc/22/57/60/402225760.db2.gz JNCIJOMJUGVZIU-UHFFFAOYSA-N 0 0 301.394 2.074 50 30 DEEARN C=C(Br)CN1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000125355932 402227510 /nfs/dbraw/zinc/22/75/10/402227510.db2.gz NQZNDMZPKQGOGP-DGCLKSJQSA-N 0 0 313.239 2.370 50 30 DEEARN C#CCNC(=O)c1ccc(I)cc1Cl ZINC000069517148 402228063 /nfs/dbraw/zinc/22/80/63/402228063.db2.gz GCELDVBIUSNHFK-UHFFFAOYSA-N 0 0 319.529 2.308 50 30 DEEARN Cc1nc(NC(=O)CCn2cccn2)sc1SCC#N ZINC000069618924 402234436 /nfs/dbraw/zinc/23/44/36/402234436.db2.gz FGARWNSNTHNOFL-UHFFFAOYSA-N 0 0 307.404 2.293 50 30 DEEARN CNC(=O)c1cc(OC)ccc1NC(=O)c1ccc(C#N)cc1 ZINC000069737293 402240984 /nfs/dbraw/zinc/24/09/84/402240984.db2.gz OPTXNMBTKSWMMM-UHFFFAOYSA-N 0 0 309.325 2.179 50 30 DEEARN COc1cccc(C[C@H]2CN(c3ncccc3C#N)CCO2)c1 ZINC000071589598 402275418 /nfs/dbraw/zinc/27/54/18/402275418.db2.gz NIUOOMJJEIKAHN-KRWDZBQOSA-N 0 0 309.369 2.410 50 30 DEEARN N#Cc1ccnc(N2CCCn3nc([C@H](O)C4CC4)cc3C2)c1 ZINC000219672075 402299104 /nfs/dbraw/zinc/29/91/04/402299104.db2.gz PJWBJTSKLSBPEP-QGZVFWFLSA-N 0 0 309.373 2.003 50 30 DEEARN CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1cccnc1)O2 ZINC000230028159 402346719 /nfs/dbraw/zinc/34/67/19/402346719.db2.gz FQCZZNYYISGEBC-XYZKALLWSA-N 0 0 321.340 2.446 50 30 DEEARN CC(=O)c1cc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)n(C)c1 ZINC000160578121 402352150 /nfs/dbraw/zinc/35/21/50/402352150.db2.gz ZGWVBLQUBSLKFB-UHFFFAOYSA-N 0 0 323.352 2.003 50 30 DEEARN CC[C@H](C#N)NS(=O)(=O)c1ccc(C)cc1Br ZINC000160826958 402362096 /nfs/dbraw/zinc/36/20/96/402362096.db2.gz IPSOYKOUBOQWNP-SECBINFHSA-N 0 0 317.208 2.338 50 30 DEEARN Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(F)cc2C#N)[nH]n1 ZINC000161840734 402401107 /nfs/dbraw/zinc/40/11/07/402401107.db2.gz KYUKAFLDABPHFD-SECBINFHSA-N 0 0 301.325 2.482 50 30 DEEARN COc1ccc([C@H]2NC(=O)N(c3cccc(C#N)c3)C2=O)cc1O ZINC000170091231 402503445 /nfs/dbraw/zinc/50/34/45/402503445.db2.gz GGKPRINMOKZHQR-OAHLLOKOSA-N 0 0 323.308 2.070 50 30 DEEARN C=CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](CCCC)O2 ZINC000252500945 402656694 /nfs/dbraw/zinc/65/66/94/402656694.db2.gz UAAANDAWGUTWKR-AWEZNQCLSA-N 0 0 324.402 2.041 50 30 DEEARN C#Cc1cccc(NC(=O)NC(=O)Cn2cnc3ccccc32)c1 ZINC000253417825 402664584 /nfs/dbraw/zinc/66/45/84/402664584.db2.gz FBPUYDSZGUWHEI-UHFFFAOYSA-N 0 0 318.336 2.366 50 30 DEEARN CN(C)C=Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000254508228 402670596 /nfs/dbraw/zinc/67/05/96/402670596.db2.gz GSKUWWZMGOHHIV-UHFFFAOYSA-N 0 0 308.267 2.379 50 30 DEEARN CCc1n[n-]c(=S)n1N=Cc1c(OC)cc(OC)cc1OC ZINC000254394970 402670694 /nfs/dbraw/zinc/67/06/94/402670694.db2.gz BCVSYZLCTQAHQL-UHFFFAOYSA-N 0 0 322.390 2.411 50 30 DEEARN C[C@@H]1CCCC[C@H]1NC(=O)CON=Cc1ccc2c(c1)OCO2 ZINC000254841584 402671715 /nfs/dbraw/zinc/67/17/15/402671715.db2.gz WSXRZKAPVWCLIS-TZMCWYRMSA-N 0 0 318.373 2.461 50 30 DEEARN CCOC(=O)[C@](C)(NC(=O)c1cscn1)c1cccnc1 ZINC000328595099 404112617 /nfs/dbraw/zinc/11/26/17/404112617.db2.gz KVSIBOHXCRAFPU-CQSZACIVSA-N 0 0 305.359 2.321 50 30 DEEARN Cn1ccnc1N1CCC(NC(=O)Cc2cncs2)CC1 ZINC000328779393 404150495 /nfs/dbraw/zinc/15/04/95/404150495.db2.gz UCJOPXUKYSSKQM-UHFFFAOYSA-N 0 0 305.407 2.045 50 30 DEEARN O=C(NCc1noc(C2CC2)n1)[C@H]1CCCN(C(=O)C2CC2)C1 ZINC000328938755 404178636 /nfs/dbraw/zinc/17/86/36/404178636.db2.gz GUZJGACBRJYSDW-LBPRGKRZSA-N 0 0 318.377 2.052 50 30 DEEARN Cn1cc([C@H]2CCN(C(=O)NCC3(C(F)(F)F)CC3)C2)cn1 ZINC000329398171 404324520 /nfs/dbraw/zinc/32/45/20/404324520.db2.gz YBBFBPNTXIEHFD-JTQLQIEISA-N 0 0 316.327 2.466 50 30 DEEARN N#C[C@@H]1CCCN(C(=O)NCc2nncn2C2CCCCC2)C1 ZINC000426541784 405367473 /nfs/dbraw/zinc/36/74/73/405367473.db2.gz YIVKHYKOAVBHBV-ZDUSSCGKSA-N 0 0 316.409 2.228 50 30 DEEARN Cc1nn(C)c(C)c1C(=O)N1CCC[C@]2(CCCCO2)[C@H]1C#N ZINC000242191278 225216515 /nfs/dbraw/zinc/21/65/15/225216515.db2.gz XEGWRBSOPBEDJM-RHSMWYFYSA-N 0 0 316.405 2.104 50 30 DEEARN N#C[C@@H]1CN(C(=O)c2cc3n(n2)CCC3)C[C@H]1c1ccccc1 ZINC000333057765 226100952 /nfs/dbraw/zinc/10/09/52/226100952.db2.gz HVBSOQUHCVHQOV-ZBFHGGJFSA-N 0 0 306.369 2.209 50 30 DEEARN Cc1ccc(OCCN(C)CC(=O)Nc2nncs2)cc1 ZINC000045810488 424817748 /nfs/dbraw/zinc/81/77/48/424817748.db2.gz INPBFTNZQCGRNY-UHFFFAOYSA-N 0 0 306.391 2.445 50 30 DEEARN C[C@@H]1CN(C[C@@H](O)COc2cccc(Cl)c2C#N)C[C@@H](C)O1 ZINC000108361775 424851102 /nfs/dbraw/zinc/85/11/02/424851102.db2.gz MEOMGCSOTHHKJU-JHJVBQTASA-N 0 0 324.808 2.061 50 30 DEEARN Brc1cc(/C=N/n2cnnc2)oc1Br ZINC000003209446 275367908 /nfs/dbraw/zinc/36/79/08/275367908.db2.gz RCIBPBAYIWCVLA-SWGQDTFXSA-N 0 0 319.944 2.278 50 30 DEEARN CC(=O)Oc1cn(OC(C)=O)c2ccc(Br)cc12 ZINC000000470176 277094649 /nfs/dbraw/zinc/09/46/49/277094649.db2.gz UOVDQRYLQAXVIV-UHFFFAOYSA-N 0 0 312.119 2.304 50 30 DEEARN CCn1nccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2ncnn21 ZINC000017032457 288767044 /nfs/dbraw/zinc/76/70/44/288767044.db2.gz WWTJKVYVFXYTBF-CQSZACIVSA-N 0 0 312.377 2.153 50 30 DEEARN Cc1cc(C)nc(NC2=NCCN2C(=O)NC2CCCCC2)n1 ZINC000001264265 331465850 /nfs/dbraw/zinc/46/58/50/331465850.db2.gz UPZPIKFFPCFPSR-UHFFFAOYSA-N 0 0 316.409 2.424 50 30 DEEARN CCOC(=O)Cc1csc(NC(=O)N(C)[C@H](C)CC#N)n1 ZINC000079021041 331966059 /nfs/dbraw/zinc/96/60/59/331966059.db2.gz QNFHTOFDXKIOMN-SECBINFHSA-N 0 0 310.379 2.015 50 30 DEEARN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](NC(=O)CC#N)C[C@H]2C1 ZINC000497277677 333230675 /nfs/dbraw/zinc/23/06/75/333230675.db2.gz BFUAJKUEUGLULL-AVGNSLFASA-N 0 0 307.394 2.052 50 30 DEEARN CCCC(=O)Nc1ccc(C(=O)Cn2cnc(C#N)c2C#N)cc1 ZINC000097379953 337382816 /nfs/dbraw/zinc/38/28/16/337382816.db2.gz NFYTWGRWVJYPEJ-UHFFFAOYSA-N 0 0 321.340 2.248 50 30 DEEARN C=C(C)CN(CC)C(=O)C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000154610032 337383305 /nfs/dbraw/zinc/38/33/05/337383305.db2.gz FMIXUOUFKYJTMR-UHFFFAOYSA-N 0 0 304.394 2.137 50 30 DEEARN CC/N=C1\S/C(=C2/c3ccccc3N(C)C2=O)C(=O)N1CC ZINC000012732525 340675868 /nfs/dbraw/zinc/67/58/68/340675868.db2.gz HRXBOUPAZPDOGM-NQJJCMTOSA-N 0 0 315.398 2.345 50 30 DEEARN CC#CCNC(=O)NCC(=O)Nc1cc(Cl)ccc1Cl ZINC000192644304 341879130 /nfs/dbraw/zinc/87/91/30/341879130.db2.gz MLYQFZLAVOTINV-UHFFFAOYSA-N 0 0 314.172 2.254 50 30 DEEARN C#CCNC(=O)COC(=O)CCSc1ccc(Cl)cc1 ZINC000027122161 518276027 /nfs/dbraw/zinc/27/60/27/518276027.db2.gz AEWPNELOSRSAGO-UHFFFAOYSA-N 0 0 311.790 2.115 50 30 DEEARN C=C(Cl)COC(=O)/C(=C/c1ccccc1)n1nnnc1C ZINC000022988148 518650879 /nfs/dbraw/zinc/65/08/79/518650879.db2.gz VKRCIOHGFINENI-JYRVWZFOSA-N 0 0 304.737 2.275 50 30 DEEARN C=CCN(Cc1ccccc1Cl)C(=O)Cn1cccnc1=O ZINC000055393545 518785727 /nfs/dbraw/zinc/78/57/27/518785727.db2.gz WHMPDAXAOYWDFU-UHFFFAOYSA-N 0 0 317.776 2.112 50 30 DEEARN C=CCNC(=O)CSc1nnnn1-c1ccc(C)c(Cl)c1 ZINC000004487959 518899689 /nfs/dbraw/zinc/89/96/89/518899689.db2.gz YKTFOMXGVUWVRL-UHFFFAOYSA-N 0 0 323.809 2.018 50 30 DEEARN C=CCNC(=O)[C@@H](C)Sc1nc2ccccc2c(NC)n1 ZINC000026593502 518915573 /nfs/dbraw/zinc/91/55/73/518915573.db2.gz AMMQXWZFOXGXPE-SNVBAGLBSA-N 0 0 302.403 2.454 50 30 DEEARN C=CCn1nnnc1SCc1noc(-c2ccccc2)n1 ZINC000069623943 519293775 /nfs/dbraw/zinc/29/37/75/519293775.db2.gz BGHDFDUWMSOBJY-UHFFFAOYSA-N 0 0 300.347 2.201 50 30 DEEARN CN(CCC#N)C[C@@H](O)COc1ccccc1C(F)(F)F ZINC000071909528 522673445 /nfs/dbraw/zinc/67/34/45/522673445.db2.gz PLUZIASHKHIHFK-LLVKDONJSA-N 0 0 302.296 2.291 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)CCc1cccc(OC2CCCC2)c1 ZINC000070033553 524090705 /nfs/dbraw/zinc/09/07/05/524090705.db2.gz UOIQANDZQCPQJR-MRXNPFEDSA-N 0 0 314.385 2.395 50 30 DEEARN Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C(C)(C)C#N)c1C ZINC000032937581 525391404 /nfs/dbraw/zinc/39/14/04/525391404.db2.gz JXWDXMCLXOWDIJ-UHFFFAOYSA-N 0 0 323.418 2.042 50 30 DEEARN Cc1ccc(S(=O)(=O)N/N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000031729508 525515999 /nfs/dbraw/zinc/51/59/99/525515999.db2.gz BPIUHQAWACPABD-GDNBJRDFSA-N 0 0 319.342 2.216 50 30 DEEARN C[C@H](Oc1cccc(Cl)c1)C(=O)ONC(=N)c1cccnc1 ZINC000018161875 525947651 /nfs/dbraw/zinc/94/76/51/525947651.db2.gz JBQVNWWLWBANOI-JTQLQIEISA-N 0 0 319.748 2.366 50 30 DEEARN C[C@@H](C#N)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000005970772 526239131 /nfs/dbraw/zinc/23/91/31/526239131.db2.gz QRPWRFBFZMKSLV-LBPRGKRZSA-N 0 0 301.346 2.386 50 30 DEEARN CC(C)(C)OC(=O)N1CC[C@@H]([C@@H]2CCCN(C(=O)CC#N)C2)C1 ZINC000408520754 526416297 /nfs/dbraw/zinc/41/62/97/526416297.db2.gz VKAGKWNSCCWIKV-ZIAGYGMSSA-N 0 0 321.421 2.396 50 30 DEEARN N=C(NOC(=O)C=Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000033391599 526807348 /nfs/dbraw/zinc/80/73/48/526807348.db2.gz MSDKLQCKWXBZTQ-KTKRTIGZSA-N 0 0 311.297 2.472 50 30 DEEARN C=CCN(CC(=O)NCc1ccco1)Cc1cccc(C#N)c1 ZINC000063300786 527581784 /nfs/dbraw/zinc/58/17/84/527581784.db2.gz 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/nfs/dbraw/zinc/32/22/57/790322257.db2.gz SXDRDOYMLBRFPK-ZYHUDNBSSA-N 0 0 322.336 2.229 50 30 DEEARN C#C[C@](C)(CC)NC(=O)Nc1ccccc1CS(C)(=O)=O ZINC000585119367 789709394 /nfs/dbraw/zinc/70/93/94/789709394.db2.gz DVBDBYZBLFTRFA-OAHLLOKOSA-N 0 0 308.403 2.155 50 30 DEEARN C#CCCC1(CCC(=O)N[C@@H]2CCO[C@H]2c2ccncc2)N=N1 ZINC000952876145 792792102 /nfs/dbraw/zinc/79/21/02/792792102.db2.gz CAESZDWVZQJMAI-ZBFHGGJFSA-N 0 0 312.373 2.384 50 30 DEEARN N#CC1(c2ccccc2)CCN(C(=O)CCc2cn[nH]c2)CC1 ZINC000952989239 792869397 /nfs/dbraw/zinc/86/93/97/792869397.db2.gz TUOPXQFKKRMICJ-UHFFFAOYSA-N 0 0 308.385 2.426 50 30 DEEARN Cc1ccc(C)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1 ZINC000095481757 185373875 /nfs/dbraw/zinc/37/38/75/185373875.db2.gz YVUPMOQRWDQFBH-LICLKQGHSA-N 0 0 313.382 2.376 50 30 DEEARN COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095671155 185382925 /nfs/dbraw/zinc/38/29/25/185382925.db2.gz DJQMSULGPPSGHC-UHFFFAOYSA-N 0 0 314.125 2.388 50 30 DEEARN C=CCn1c(SCc2cc(=O)c(O)co2)nnc1C1CC1 ZINC000078807398 185113021 /nfs/dbraw/zinc/11/30/21/185113021.db2.gz GUYQKGVXQGLMQY-UHFFFAOYSA-N 0 0 305.359 2.293 50 30 DEEARN O=C1c2ccccc2S(=O)(=O)C/C1=C/c1cccc(O)c1 ZINC000096792615 185388437 /nfs/dbraw/zinc/38/84/37/185388437.db2.gz CHMVMCFHXHMEFK-WQLSENKSSA-N 0 0 300.335 2.446 50 30 DEEARN CN(CC(=O)N[C@H]1CCc2c1cccc2F)c1ccc(C#N)cn1 ZINC000079082695 185155223 /nfs/dbraw/zinc/15/52/23/185155223.db2.gz SQPARXGKOIWYKJ-INIZCTEOSA-N 0 0 324.359 2.332 50 30 DEEARN CSC[C@@H]1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)C1 ZINC000083207588 185219272 /nfs/dbraw/zinc/21/92/72/185219272.db2.gz PFFKPUXKEPRSEO-DGCLKSJQSA-N 0 0 321.471 2.410 50 30 DEEARN COC(=O)c1cnc(NC(=O)/C=C\c2ccc(C#N)cc2)s1 ZINC000096926436 185392120 /nfs/dbraw/zinc/39/21/20/185392120.db2.gz PTMYICQWIFGQGL-SREVYHEPSA-N 0 0 313.338 2.453 50 30 DEEARN CCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1sccc1C#N)CC2 ZINC000089986393 185274679 /nfs/dbraw/zinc/27/46/79/185274679.db2.gz ORBVHOIOJZACDM-OLZOCXBDSA-N 0 0 320.414 2.012 50 30 DEEARN CN(CCOc1cccc(C#N)c1)C(=O)Cc1cccc(O)c1 ZINC000095395288 185352699 /nfs/dbraw/zinc/35/26/99/185352699.db2.gz HKTUJJWZOAYEJQ-UHFFFAOYSA-N 0 0 310.353 2.344 50 30 DEEARN C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1C[C@@H](C)O[C@H](C)C1 ZINC000026461308 295702576 /nfs/dbraw/zinc/70/25/76/295702576.db2.gz VDRQOSVOLXLPPT-KFWWJZLASA-N 0 0 307.438 2.169 50 30 DEEARN C#CCNC(=O)c1ccc(=O)n(CCc2ccccc2Cl)c1 ZINC000095406755 185355864 /nfs/dbraw/zinc/35/58/64/185355864.db2.gz QEHXTZVKBMXKIH-UHFFFAOYSA-N 0 0 314.772 2.107 50 30 DEEARN COc1cccc(CNC(=O)c2cc(C#N)c[nH]2)c1OC(F)F ZINC000097011611 185396838 /nfs/dbraw/zinc/39/68/38/185396838.db2.gz BGHAOLRUJDLPAD-UHFFFAOYSA-N 0 0 321.283 2.426 50 30 DEEARN CC(C)Oc1ccc2c(c1)[C@H](NS(=O)(=O)CC#N)CCC2 ZINC000095439861 185365997 /nfs/dbraw/zinc/36/59/97/185365997.db2.gz XXALMZTXPLWJFZ-OAHLLOKOSA-N 0 0 308.403 2.294 50 30 DEEARN N#Cc1nccnc1NC[C@H](CO)Cc1ccccc1Cl ZINC000078513751 539367983 /nfs/dbraw/zinc/36/79/83/539367983.db2.gz ZATQETXKCFOUMV-LLVKDONJSA-N 0 0 302.765 2.265 50 30 DEEARN C[C@@H](COc1cccc(C#N)c1)OC(=O)c1cc(C#N)cn1C ZINC000083769426 539390235 /nfs/dbraw/zinc/39/02/35/539390235.db2.gz UFVDBYTTXQCBBM-LBPRGKRZSA-N 0 0 309.325 2.393 50 30 DEEARN C[C@H](NC(=O)c1cc(C#N)c[nH]1)[C@@H](O)c1ccc(F)c(F)c1 ZINC000084059975 539392088 /nfs/dbraw/zinc/39/20/88/539392088.db2.gz MKIWMUPGHXASQN-RMLUDKJBSA-N 0 0 305.284 2.016 50 30 DEEARN C=CCNC(=O)COc1nn(C)c2ccc(Br)cc12 ZINC000227153995 201795204 /nfs/dbraw/zinc/79/52/04/201795204.db2.gz UPFYLBFITRIYGN-UHFFFAOYSA-N 0 0 324.178 2.017 50 30 DEEARN Cc1nc(COc2ccc(Nc3nccnc3C#N)cc2)no1 ZINC000069807670 190819950 /nfs/dbraw/zinc/81/99/50/190819950.db2.gz QMSRQYMKINDNCC-UHFFFAOYSA-N 0 0 308.301 2.362 50 30 DEEARN C=CCNC(=O)c1ccc(N[C@@H]2c3ccccc3C[C@@H]2O)nc1 ZINC000080584197 192169607 /nfs/dbraw/zinc/16/96/07/192169607.db2.gz AZJPZGWFMPUSPA-DOTOQJQBSA-N 0 0 309.369 2.068 50 30 DEEARN N#Cc1cccc(CSc2nc3ccccc3c(=O)n2N)c1 ZINC000071768791 191029217 /nfs/dbraw/zinc/02/92/17/191029217.db2.gz CXABQYRQQATZMB-UHFFFAOYSA-N 0 0 308.366 2.274 50 30 DEEARN N#Cc1ccc(N[C@@H]2CC(=O)N(C3Cc4ccccc4C3)C2)nc1 ZINC000072171349 191070110 /nfs/dbraw/zinc/07/01/10/191070110.db2.gz ZWPKZJBNJVGQGO-MRXNPFEDSA-N 0 0 318.380 2.133 50 30 DEEARN C=C1N(N(C(C)=O)C(C)=O)C(=O)O[C@@]1(C)Cc1ccccc1 ZINC000001428740 180865613 /nfs/dbraw/zinc/86/56/13/180865613.db2.gz ZLDCSWBNTKDIMG-INIZCTEOSA-N 0 0 302.330 2.264 50 30 DEEARN Cn1cccc1C(=O)OCC(=O)Nc1c(C#N)oc2ccccc21 ZINC000003527846 181030732 /nfs/dbraw/zinc/03/07/32/181030732.db2.gz RGAUIWWQFRPVFQ-UHFFFAOYSA-N 0 0 323.308 2.438 50 30 DEEARN C=CCOC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004044552 181066492 /nfs/dbraw/zinc/06/64/92/181066492.db2.gz ZMGJNUKBAFEFMK-HNNXBMFYSA-N 0 0 315.373 2.110 50 30 DEEARN O[C@@](C#CCN1CCOCC1)(c1cccs1)c1ccccc1 ZINC000027571989 354092775 /nfs/dbraw/zinc/09/27/75/354092775.db2.gz QBRACDZNYDCTTK-GOSISDBHSA-N 0 0 313.422 2.320 50 30 DEEARN CCOc1ccc(S(=O)(=O)N=C(NC)c2ccccc2)cc1 ZINC000004275616 181090840 /nfs/dbraw/zinc/09/08/40/181090840.db2.gz YXRZQROWLNCUHK-UHFFFAOYSA-N 0 0 318.398 2.440 50 30 DEEARN Cc1cs/c(=N\N=C\c2ccc(Br)cc2)n1N ZINC000004482818 181113051 /nfs/dbraw/zinc/11/30/51/181113051.db2.gz DLBFZXMEJRLSID-IGANGESJSA-N 0 0 311.208 2.269 50 30 DEEARN N#Cc1cccnc1N[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1 ZINC000075128550 355070445 /nfs/dbraw/zinc/07/04/45/355070445.db2.gz QSZAWDZLRLYIHV-CQSZACIVSA-N 0 0 324.388 2.290 50 30 DEEARN C#Cc1cccc(NC(=O)C(=O)NCCCc2ccc(O)cc2)c1 ZINC000076018340 355119734 /nfs/dbraw/zinc/11/97/34/355119734.db2.gz GUWOLISJKQDZIJ-UHFFFAOYSA-N 0 0 322.364 2.061 50 30 DEEARN CCCN(CC#N)Cc1noc([C@H]2COc3ccccc3O2)n1 ZINC000075613222 355097052 /nfs/dbraw/zinc/09/70/52/355097052.db2.gz RUDRJBITNIAPGK-CQSZACIVSA-N 0 0 314.345 2.318 50 30 DEEARN CCc1nsc(N2CCN(c3ccc(C#N)cc3F)CC2)n1 ZINC000078577569 355268400 /nfs/dbraw/zinc/26/84/00/355268400.db2.gz KYRZRLCAEABCAK-UHFFFAOYSA-N 0 0 317.393 2.438 50 30 DEEARN CN(CC(F)(F)F)C(=O)CNc1c(F)cc(C#N)cc1F ZINC000078340025 191849690 /nfs/dbraw/zinc/84/96/90/191849690.db2.gz WXHKUUZDCSMSCU-UHFFFAOYSA-N 0 0 307.222 2.269 50 30 DEEARN C=CCNC(=S)N1CCc2cc3c(cc2C1)OCCCO3 ZINC000005346995 181232382 /nfs/dbraw/zinc/23/23/82/181232382.db2.gz XMQNSUJUFYLAMM-UHFFFAOYSA-N 0 0 304.415 2.267 50 30 DEEARN Cc1ccc(C(=O)NC2(C#N)CCC3(CC2)OCCO3)c(F)c1 ZINC000195534800 356255383 /nfs/dbraw/zinc/25/53/83/356255383.db2.gz MYNOZQODWCHARG-UHFFFAOYSA-N 0 0 318.348 2.443 50 30 DEEARN N#Cc1ccc(N2CC[C@@]3(CNC(=O)C3)C2)c(Br)c1 ZINC000278606195 283166186 /nfs/dbraw/zinc/16/61/86/283166186.db2.gz AWVGGUPLHLDQAH-CQSZACIVSA-N 0 0 320.190 2.037 50 30 DEEARN COC(=O)c1cnc(N[C@H]2CCCC[C@@H]2C#N)c([N+](=O)[O-])c1 ZINC000585141503 357338665 /nfs/dbraw/zinc/33/86/65/357338665.db2.gz APTQRJMDHGDWNV-KOLCDFICSA-N 0 0 304.306 2.271 50 30 DEEARN COc1cc(C#N)ccc1CN1CCN(CC(F)(F)F)CC1 ZINC000179652931 199070385 /nfs/dbraw/zinc/07/03/85/199070385.db2.gz OYALZKQGJTWAMQ-UHFFFAOYSA-N 0 0 313.323 2.247 50 30 DEEARN C=CCNc1nc(N(C)c2ccccc2)nc(-n2ccnc2)n1 ZINC000006110178 181312714 /nfs/dbraw/zinc/31/27/14/181312714.db2.gz IRAYYTVQMGEHAY-UHFFFAOYSA-N 0 0 307.361 2.423 50 30 DEEARN CCOC(=O)c1cnc(C(C)=Cc2cc(C#N)cs2)[nH]c1=O ZINC000193265878 201017740 /nfs/dbraw/zinc/01/77/40/201017740.db2.gz GMOGRSLBOKDLGD-RUDMXATFSA-N 0 0 315.354 2.440 50 30 DEEARN N#Cc1ccc(NC2CC2)c(NS(=O)(=O)C[C@H]2CCCO2)c1 ZINC000193353320 201037946 /nfs/dbraw/zinc/03/79/46/201037946.db2.gz IHAYGICJWFFQGV-CYBMUJFWSA-N 0 0 321.402 2.053 50 30 DEEARN COc1cccc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000007214824 181446072 /nfs/dbraw/zinc/44/60/72/181446072.db2.gz CPPVQGUUEXUIMC-UHFFFAOYSA-N 0 0 316.382 2.388 50 30 DEEARN Cc1nn(CCOc2ccc(Cl)cc2)c(=O)c(C#N)c1C ZINC000007442237 181467236 /nfs/dbraw/zinc/46/72/36/181467236.db2.gz NLXCOQXFZWBSGC-UHFFFAOYSA-N 0 0 303.749 2.464 50 30 DEEARN C=CCNC(=O)c1nnn2c1CO[C@@H](c1ccc(Cl)cc1)C2 ZINC000263616541 203486862 /nfs/dbraw/zinc/48/68/62/203486862.db2.gz JIZSRRLZMGLGBO-CYBMUJFWSA-N 0 0 318.764 2.119 50 30 DEEARN COc1cccc(N2CCC[C@@H](NC(=O)C(C)(C)C#N)C2)c1 ZINC000096409290 193622894 /nfs/dbraw/zinc/62/28/94/193622894.db2.gz PMUOZDTUNOYCBW-CYBMUJFWSA-N 0 0 301.390 2.330 50 30 DEEARN CC(C)Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2 ZINC000013510052 181857452 /nfs/dbraw/zinc/85/74/52/181857452.db2.gz ZNVRTUVTANZLIA-UHFFFAOYSA-N 0 0 303.406 2.407 50 30 DEEARN N#Cc1ccc(N2CCN(c3ncnc4sccc43)CC2)cn1 ZINC000267409262 206046368 /nfs/dbraw/zinc/04/63/68/206046368.db2.gz RHVDBKFUUDEEBJ-UHFFFAOYSA-N 0 0 322.397 2.285 50 30 DEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccco2)cc1 ZINC000022637693 182329620 /nfs/dbraw/zinc/32/96/20/182329620.db2.gz XHFPDNKICLICNR-AWEZNQCLSA-N 0 0 313.309 2.496 50 30 DEEARN C=CCNC(=O)[C@H](C)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000022787826 182334878 /nfs/dbraw/zinc/33/48/78/182334878.db2.gz WLKZPRAYOYPKOK-JEJOPICUSA-N 0 0 313.445 2.008 50 30 DEEARN N#Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1 ZINC000023437389 182361380 /nfs/dbraw/zinc/36/13/80/182361380.db2.gz HPYNWMROGMDPOG-UHFFFAOYSA-N 0 0 321.380 2.222 50 30 DEEARN Cc1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)on1 ZINC000023451086 182361502 /nfs/dbraw/zinc/36/15/02/182361502.db2.gz OISKMPXMIDFEML-UHFFFAOYSA-N 0 0 324.384 2.203 50 30 DEEARN C[C@@H](NC(=O)c1ccccc1)C(=O)OCc1ccccc1C#N ZINC000032910519 182677290 /nfs/dbraw/zinc/67/72/90/182677290.db2.gz URAAWZFLEAFOJX-CYBMUJFWSA-N 0 0 308.337 2.420 50 30 DEEARN N#CCC[C@H](C#N)CN1CCCN(C(=O)c2ccccc2)CC1 ZINC000040497410 183081963 /nfs/dbraw/zinc/08/19/63/183081963.db2.gz YTLLYMGTYMKTFL-MRXNPFEDSA-N 0 0 310.401 2.278 50 30 DEEARN CN(C)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000040511931 183087411 /nfs/dbraw/zinc/08/74/11/183087411.db2.gz MHPRQCQWSVOUEG-UHFFFAOYSA-N 0 0 314.345 2.111 50 30 DEEARN C#CCNC(=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 ZINC000040511851 183087445 /nfs/dbraw/zinc/08/74/45/183087445.db2.gz VANOSMBDWQWPIB-MRXNPFEDSA-N 0 0 308.385 2.241 50 30 DEEARN C#CCN(C(=O)c1cc(C2CC2)nc2c1c(C)nn2C)C1CC1 ZINC000274056766 211313368 /nfs/dbraw/zinc/31/33/68/211313368.db2.gz 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CC[C@@H](C)n1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=N ZINC000000092664 276421641 /nfs/dbraw/zinc/42/16/41/276421641.db2.gz DAHGMKXJUHOBPI-LLVKDONJSA-N 0 0 307.357 2.280 50 30 DEEARN C=CCNC(CCC)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100471684 277855855 /nfs/dbraw/zinc/85/58/55/277855855.db2.gz UOYWHADKLKFZGO-CMPYXILNSA-N 0 0 307.390 2.174 50 30 DEEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@H]2c2ccc(F)cc2)C1 ZINC000000264456 280892358 /nfs/dbraw/zinc/89/23/58/280892358.db2.gz ZSLFATLHLZIJDG-AWEZNQCLSA-N 0 0 313.336 2.470 50 30 DEEARN CC[C@H]1CN(C)c2ccccc2CN1S(=O)(=O)CCCC#N ZINC000096461871 281160221 /nfs/dbraw/zinc/16/02/21/281160221.db2.gz SVTBZIINSDDHAU-HNNXBMFYSA-N 0 0 321.446 2.351 50 30 DEEARN Cc1nc2c(C#N)cnn2c2c1CCN(Cc1ccccc1)N2C ZINC000004072901 293399421 /nfs/dbraw/zinc/39/94/21/293399421.db2.gz CCBOUNDSTIJLEX-UHFFFAOYSA-N 0 0 318.384 2.319 50 30 DEEARN CCN(CC)C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000097235753 337382466 /nfs/dbraw/zinc/38/24/66/337382466.db2.gz ZBGAZVNMFAUMNV-MRXNPFEDSA-N 0 0 300.406 2.331 50 30 DEEARN C#CCN(Cc1ccc(F)cc1)C(=O)NCc1cc(C)on1 ZINC000058166891 518261341 /nfs/dbraw/zinc/26/13/41/518261341.db2.gz YETAANGZBUPOPA-UHFFFAOYSA-N 0 0 301.321 2.467 50 30 DEEARN C#CCN(Cc1ccco1)C(=O)CCC(=O)NC1CCCC1 ZINC000055340910 518263401 /nfs/dbraw/zinc/26/34/01/518263401.db2.gz AGVTXUUJRJWERV-UHFFFAOYSA-N 0 0 302.374 2.080 50 30 DEEARN C=CCNS(=O)(=O)c1cccc(C(=O)NC(C)(C)CC)c1 ZINC000032904817 518957340 /nfs/dbraw/zinc/95/73/40/518957340.db2.gz XGUQKIVLEBARIN-UHFFFAOYSA-N 0 0 310.419 2.069 50 30 DEEARN C=CCn1cc(-c2cn([C@H](C)Cc3cnccn3)nn2)c(C)n1 ZINC000091487158 519275407 /nfs/dbraw/zinc/27/54/07/519275407.db2.gz PEIZELXJUCVZRO-GFCCVEGCSA-N 0 0 309.377 2.230 50 30 DEEARN CCOc1cc(CN=Nc2ncnc(Cl)c2N)ccc1O ZINC000005390577 520641634 /nfs/dbraw/zinc/64/16/34/520641634.db2.gz DIUOINJFAYCKNX-NGYBGAFCSA-N 0 0 307.741 2.263 50 30 DEEARN CN(CCC#N)C(=O)c1ccc(CSc2nccn2C)o1 ZINC000058216063 522670884 /nfs/dbraw/zinc/67/08/84/522670884.db2.gz VKIJTQHKTBQSOH-UHFFFAOYSA-N 0 0 304.375 2.291 50 30 DEEARN CN(CCC#N)C[C@H](O)COc1ccccc1C(F)(F)F ZINC000071909527 522673251 /nfs/dbraw/zinc/67/32/51/522673251.db2.gz PLUZIASHKHIHFK-NSHDSACASA-N 0 0 302.296 2.291 50 30 DEEARN O=C(NC1CN(C(=O)NC2CC(C(F)(F)F)C2)C1)C1CC1 ZINC000329703202 534749578 /nfs/dbraw/zinc/74/95/78/534749578.db2.gz IPFIJKCYWFKHCO-UHFFFAOYSA-N 0 0 305.300 2.292 50 30 DEEARN COc1ccccc1CCNc1ncnc2c1cnn2CCC#N ZINC000065519950 524424761 /nfs/dbraw/zinc/42/47/61/524424761.db2.gz WYNPOAYILLGLBH-UHFFFAOYSA-N 0 0 322.372 2.403 50 30 DEEARN C[C@@H](Cc1ccccc1)NC(=O)CO/N=C/c1ccccc1O ZINC000004990077 524913724 /nfs/dbraw/zinc/91/37/24/524913724.db2.gz VQMYPSAYHUORPC-BXUJETTOSA-N 0 0 312.369 2.490 50 30 DEEARN Cc1cc(OCC(=O)ONC(=N)c2ccncc2)ccc1Cl ZINC000015837847 525367289 /nfs/dbraw/zinc/36/72/89/525367289.db2.gz LHXFRAJOTQFEEW-UHFFFAOYSA-N 0 0 319.748 2.286 50 30 DEEARN N#CC1(NC(=O)CSc2ncc3ccccn32)CCCC1 ZINC000024763814 526437632 /nfs/dbraw/zinc/43/76/32/526437632.db2.gz VIYSFSNIKBNXEC-UHFFFAOYSA-N 0 0 300.387 2.379 50 30 DEEARN N#CCc1ccc(OCC(=O)N2CCC[C@H]2Cn2cccn2)cc1 ZINC000069895644 526486109 /nfs/dbraw/zinc/48/61/09/526486109.db2.gz BDPYGCJYPUJRFU-INIZCTEOSA-N 0 0 324.384 2.019 50 30 DEEARN CCOc1ccc(CN(C)CC(=O)NC2(C#N)CCCC2)cc1 ZINC000003414775 528431063 /nfs/dbraw/zinc/43/10/63/528431063.db2.gz WNXXMIYHDMBSNJ-UHFFFAOYSA-N 0 0 315.417 2.470 50 30 DEEARN CCOc1ccc(NC(=NC#N)SCC(=O)NC2CC2)cc1 ZINC000002119318 528481229 /nfs/dbraw/zinc/48/12/29/528481229.db2.gz KERZAKNCUIVVGF-UHFFFAOYSA-N 0 0 318.402 2.346 50 30 DEEARN COCC1(CNC(=O)N2CC[C@H](C)[C@@H](n3ccnc3)C2)CCC1 ZINC000328586268 563566300 /nfs/dbraw/zinc/56/63/00/563566300.db2.gz LPSRGVNTUZOQNL-GJZGRUSLSA-N 0 0 320.437 2.497 50 30 DEEARN C#CCCC1(CCC(=O)N2CCN(c3ccccn3)CC2)N=N1 ZINC000888095768 635521231 /nfs/dbraw/zinc/52/12/31/635521231.db2.gz AQVQJGDKWGUSIC-UHFFFAOYSA-N 0 0 311.389 2.086 50 30 DEEARN NC(=S)NN=Cc1cc2ccccc2nc1N1CCCCC1 ZINC000254794219 636341408 /nfs/dbraw/zinc/34/14/08/636341408.db2.gz CYXRORBXZJHBTM-UHFFFAOYSA-N 0 0 313.430 2.392 50 30 DEEARN COCCN(C)CC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000103605867 684058026 /nfs/dbraw/zinc/05/80/26/684058026.db2.gz DHJXIUUKJGRVPS-SFQUDFHCSA-N 0 0 302.418 2.445 50 30 DEEARN CCc1cccc2c(C=NNC(=S)NCCOC)c[nH]c21 ZINC000254484708 685197747 /nfs/dbraw/zinc/19/77/47/685197747.db2.gz YMGKZEBOHIGVNX-UHFFFAOYSA-N 0 0 304.419 2.175 50 30 DEEARN N#Cc1ccc(NCC(=O)N2CCC[C@@H]2c2ncccn2)cc1 ZINC000585127863 790322745 /nfs/dbraw/zinc/32/27/45/790322745.db2.gz LHFROYUGCPJJMG-OAHLLOKOSA-N 0 0 307.357 2.124 50 30 DEEARN CC(C)(O)C#Cc1cccc(C(=O)NCc2cccc(CO)c2)c1 ZINC000828827659 783862105 /nfs/dbraw/zinc/86/21/05/783862105.db2.gz WWLYKABICYRMDT-UHFFFAOYSA-N 0 0 323.392 2.231 50 30 DEEARN C#CCCC1(CCC(=O)N2CCN(CC(F)(F)F)CC2)N=N1 ZINC000952883391 792798373 /nfs/dbraw/zinc/79/83/73/792798373.db2.gz WOUNOXNWFKCWNX-UHFFFAOYSA-N 0 0 316.327 2.049 50 30 DEEARN C=C(C)C[NH+]1CCN(Cc2cc(C(=O)[O-])ccc2OC)CC1 ZINC001529152754 1070885959 /nfs/dbraw/zinc/88/59/59/1070885959.db2.gz WGFZZYLQIOLNFO-UHFFFAOYSA-N 0 0 304.390 2.087 50 30 DEEARN C[C@@]1(C#N)CCCN(CC(=O)NCCc2ccc(F)cc2)C1 ZINC000612158239 361759267 /nfs/dbraw/zinc/75/92/67/361759267.db2.gz IYESRYIOSNCRTB-KRWDZBQOSA-N 0 0 303.381 2.110 50 30 DEEARN COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1sccc1C#N ZINC000088270815 185244331 /nfs/dbraw/zinc/24/43/31/185244331.db2.gz TZXGDVXKZUAEPU-RYUDHWBXSA-N 0 0 306.387 2.471 50 30 DEEARN N#Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc1 ZINC000003474155 190617790 /nfs/dbraw/zinc/61/77/90/190617790.db2.gz URZOZPQRXOPFDQ-UHFFFAOYSA-N 0 0 312.300 2.171 50 30 DEEARN CCO[C@@H]1C[C@H](O)C12CCN(c1ccc(Cl)c(C#N)n1)CC2 ZINC000095400823 185354407 /nfs/dbraw/zinc/35/44/07/185354407.db2.gz ZKBGFRMSGLWLBP-UONOGXRCSA-N 0 0 321.808 2.363 50 30 DEEARN CCc1nnc(N2CCC3(CC2)OC[C@H](C)O3)c(C#N)c1CC ZINC000095412064 185357676 /nfs/dbraw/zinc/35/76/76/185357676.db2.gz ZPIFLAUOMRFSAP-LBPRGKRZSA-N 0 0 316.405 2.205 50 30 DEEARN N#Cc1ccc(C(F)(F)F)nc1-n1ccc(=O)c([N+](=O)[O-])c1 ZINC000095413014 185357978 /nfs/dbraw/zinc/35/79/78/185357978.db2.gz LVYJORRXDJHPES-UHFFFAOYSA-N 0 0 310.191 2.031 50 30 DEEARN CN(c1cccc(C#N)c1)S(=O)(=O)c1cc(Cl)cnc1N ZINC000095426630 185361838 /nfs/dbraw/zinc/36/18/38/185361838.db2.gz BUMLRCLPUKBEME-UHFFFAOYSA-N 0 0 322.777 2.014 50 30 DEEARN CCN(Cc1ccc(C#N)cc1F)C(=O)c1ccc(=O)[nH]c1C ZINC000095450224 185368783 /nfs/dbraw/zinc/36/87/83/185368783.db2.gz FDCMEXGKLUQBNM-UHFFFAOYSA-N 0 0 313.332 2.356 50 30 DEEARN CN(Cc1ccc(C#N)cc1F)[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000245418150 529984084 /nfs/dbraw/zinc/98/40/84/529984084.db2.gz GKQFRCBZTOKBFM-HZPDHXFCSA-N 0 0 324.421 2.485 50 30 DEEARN Cc1cccc(NC(=O)CN(C)Cc2cc(C#N)cs2)n1 ZINC000092760883 539428579 /nfs/dbraw/zinc/42/85/79/539428579.db2.gz CNCSECLCPUFGBM-UHFFFAOYSA-N 0 0 300.387 2.394 50 30 DEEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1Cn1cccn1 ZINC000069815904 190823651 /nfs/dbraw/zinc/82/36/51/190823651.db2.gz KEJYGJHROTYWMJ-ZBFHGGJFSA-N 0 0 324.384 2.213 50 30 DEEARN C=CCN1CCN(c2nccc(-c3ccc(C)nc3C)n2)CC1 ZINC000071751513 191022807 /nfs/dbraw/zinc/02/28/07/191022807.db2.gz SCKUTMFLCROARM-UHFFFAOYSA-N 0 0 309.417 2.463 50 30 DEEARN NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O ZINC000000539164 180817136 /nfs/dbraw/zinc/81/71/36/180817136.db2.gz JYNQZEYBGMIGHW-CHHVJCJISA-N 0 0 313.284 2.306 50 30 DEEARN Cc1nc(Oc2ccccc2F)cc(-n2ncc(C#N)c2N)n1 ZINC000004667867 353992683 /nfs/dbraw/zinc/99/26/83/353992683.db2.gz BOHFWFFGSVGDNZ-UHFFFAOYSA-N 0 0 310.292 2.356 50 30 DEEARN C=CCn1c(=O)c2cc3c([nH]c-2nc1=S)COC(C)(C)C3 ZINC000005482261 353994679 /nfs/dbraw/zinc/99/46/79/353994679.db2.gz SDSWHWVRVDQQLP-UHFFFAOYSA-N 0 0 303.387 2.118 50 30 DEEARN COc1ccc2[nH]c(SCC(=O)N(C)CCC#N)nc2c1 ZINC000004252331 181088410 /nfs/dbraw/zinc/08/84/10/181088410.db2.gz LYWGWGMIPGWICZ-UHFFFAOYSA-N 0 0 304.375 2.036 50 30 DEEARN O=[N+]([O-])c1ccc(/C=N/NC(=S)NNc2ccccc2)s1 ZINC000004377397 181104472 /nfs/dbraw/zinc/10/44/72/181104472.db2.gz STUHIZCFZODPGF-MDWZMJQESA-N 0 0 321.387 2.481 50 30 DEEARN COC(=O)C=C(NNc1ccc(C(F)(F)F)cc1)C(=O)OC ZINC000004390078 181106774 /nfs/dbraw/zinc/10/67/74/181106774.db2.gz QPILVWRZPSYRRA-ZDLGFXPLSA-N 0 0 318.251 2.209 50 30 DEEARN N#CCN(CC#N)C(=O)c1cccc(NC(=O)c2ccccc2)c1 ZINC000004696238 181138522 /nfs/dbraw/zinc/13/85/22/181138522.db2.gz HHKDXDFKXLUANJ-UHFFFAOYSA-N 0 0 318.336 2.428 50 30 DEEARN Nc1nnnn1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000004679867 181136327 /nfs/dbraw/zinc/13/63/27/181136327.db2.gz QKRJTQBVECZCPS-CNHKJKLMSA-N 0 0 322.250 2.416 50 30 DEEARN Cc1nc(C)n([C@@H]2CCCN(C(=O)C3(C#N)CCCC3)C2)n1 ZINC000072235306 354898886 /nfs/dbraw/zinc/89/88/86/354898886.db2.gz QHLCGBFZLJFSGH-CQSZACIVSA-N 0 0 301.394 2.142 50 30 DEEARN CCc1nc([C@@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)no1 ZINC000076044082 355120494 /nfs/dbraw/zinc/12/04/94/355120494.db2.gz SVEUJMQOWXCWBB-ZDUSSCGKSA-N 0 0 311.345 2.184 50 30 DEEARN Cc1cc(CNc2ccc(C#N)nc2)ccc1S(C)(=O)=O ZINC000133073829 355855005 /nfs/dbraw/zinc/85/50/05/355855005.db2.gz MXALAWIKMQYIQQ-UHFFFAOYSA-N 0 0 301.371 2.277 50 30 DEEARN C=C(Cl)CS(=O)(=O)NCc1cnn(-c2ccccc2)c1 ZINC000170608400 355989217 /nfs/dbraw/zinc/98/92/17/355989217.db2.gz ANULVTIQQLTKOW-UHFFFAOYSA-N 0 0 311.794 2.044 50 30 DEEARN COc1cccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)c1 ZINC000005507049 181251168 /nfs/dbraw/zinc/25/11/68/181251168.db2.gz PDQIMUHDVFJGRT-UHFFFAOYSA-N 0 0 324.336 2.040 50 30 DEEARN Cc1cnc(COC(=O)c2c[nH]c(C#N)c2)c(C)c1[N+](=O)[O-] ZINC000191354313 356218592 /nfs/dbraw/zinc/21/85/92/356218592.db2.gz UTGHCVHVLITHCG-UHFFFAOYSA-N 0 0 300.274 2.163 50 30 DEEARN N#Cc1cc(N2CC(O)(c3ccc(F)cc3)C2)ccc1[N+](=O)[O-] ZINC000192787508 356221576 /nfs/dbraw/zinc/22/15/76/356221576.db2.gz PEYGVKHPILSRGT-UHFFFAOYSA-N 0 0 313.288 2.313 50 30 DEEARN COC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2C#N)c([N+](=O)[O-])c1 ZINC000585141504 357338617 /nfs/dbraw/zinc/33/86/17/357338617.db2.gz APTQRJMDHGDWNV-MWLCHTKSSA-N 0 0 304.306 2.271 50 30 DEEARN CC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(C#N)cc1 ZINC000005868665 181291623 /nfs/dbraw/zinc/29/16/23/181291623.db2.gz RLKLWDHZVMNHQJ-GOSISDBHSA-N 0 0 322.364 2.254 50 30 DEEARN N#Cc1ccc(N2CCN(C(=O)c3cccn3C3CC3)CC2)nc1 ZINC000180861783 199219943 /nfs/dbraw/zinc/21/99/43/199219943.db2.gz AAOYHKKHOSREHJ-UHFFFAOYSA-N 0 0 321.384 2.052 50 30 DEEARN Cn1ccc(N2CCC[C@H](ON=Cc3cccc(F)c3)C2=O)n1 ZINC000606444330 361008587 /nfs/dbraw/zinc/00/85/87/361008587.db2.gz VPNKMHNBTDVULF-AWEZNQCLSA-N 0 0 316.336 2.105 50 30 DEEARN COc1ccc(/C=C2\Cn3ccnc3C2=O)c(OC)c1OC ZINC000606445587 361009388 /nfs/dbraw/zinc/00/93/88/361009388.db2.gz LLSNEKQUUKSFCI-DHZHZOJOSA-N 0 0 300.314 2.189 50 30 DEEARN CCn1nc(C)c(NC(=O)CN2CCC[C@@](C)(C#N)C2)c1C ZINC000670461053 540936867 /nfs/dbraw/zinc/93/68/67/540936867.db2.gz OVCYWBZRMCADQO-INIZCTEOSA-N 0 0 303.410 2.084 50 30 DEEARN C#Cc1cccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000194627960 201265611 /nfs/dbraw/zinc/26/56/11/201265611.db2.gz LDKQXDKQKZUFJZ-UHFFFAOYSA-N 0 0 316.338 2.401 50 30 DEEARN CSc1ccc(/C=C\C(=O)OCC(=O)N(C)CCC#N)cc1 ZINC000006497462 181345703 /nfs/dbraw/zinc/34/57/03/181345703.db2.gz PNNSXKUUQGJTGJ-TWGQIWQCSA-N 0 0 318.398 2.337 50 30 DEEARN C=CC[C@]1(CO)CCCN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000091351082 193045343 /nfs/dbraw/zinc/04/53/43/193045343.db2.gz GZQQCWQGFFSRKV-HNNXBMFYSA-N 0 0 313.394 2.165 50 30 DEEARN Cc1nc(CC2CCN(C(=O)c3ccccc3C#N)CC2)no1 ZINC000219112928 201548640 /nfs/dbraw/zinc/54/86/40/201548640.db2.gz MMSYRRATSADVPC-UHFFFAOYSA-N 0 0 310.357 2.345 50 30 DEEARN C=CCN1CCN(S(=O)(=O)c2cccc(Cl)c2C)CC1 ZINC000252480418 202839449 /nfs/dbraw/zinc/83/94/49/202839449.db2.gz BZSMMLRNTLDVCN-UHFFFAOYSA-N 0 0 314.838 2.141 50 30 DEEARN N#Cc1ccc(CSc2nnc([C@H]3CCCCO3)n2N)cc1 ZINC000096436715 193644256 /nfs/dbraw/zinc/64/42/56/193644256.db2.gz GAAPRSIKBRTDFL-CYBMUJFWSA-N 0 0 315.402 2.397 50 30 DEEARN CS(=O)(=O)c1ccc(CC(=O)Nc2sccc2C#N)cc1 ZINC000010252786 181662380 /nfs/dbraw/zinc/66/23/80/181662380.db2.gz RXYFULAMGYXPDK-UHFFFAOYSA-N 0 0 320.395 2.204 50 30 DEEARN C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1ccncc1 ZINC000015934500 182025290 /nfs/dbraw/zinc/02/52/90/182025290.db2.gz DTYUXVSZBMGYRX-LGMDPLHJSA-N 0 0 303.387 2.401 50 30 DEEARN CCO[C@H]1C[C@@H](O)C12CCN(c1nc(C)ccc1C#N)CC2 ZINC000161550045 197503736 /nfs/dbraw/zinc/50/37/36/197503736.db2.gz WDEJPEUYDIAHHX-CABCVRRESA-N 0 0 301.390 2.018 50 30 DEEARN CC(C)C[C@H](CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 ZINC000022611747 182327980 /nfs/dbraw/zinc/32/79/80/182327980.db2.gz XXWTXMBJWRWDJI-QGZVFWFLSA-N 0 0 315.417 2.035 50 30 DEEARN C=CCNC(=O)c1cc(OC)cc(Br)c1OC ZINC000022465008 182323188 /nfs/dbraw/zinc/32/31/88/182323188.db2.gz IGRAZFCZDJLYJG-UHFFFAOYSA-N 0 0 300.152 2.382 50 30 DEEARN Cc1oc2ncn(C)c(=O)c2c1C(=O)OCc1ccccc1C#N ZINC000024175822 182376086 /nfs/dbraw/zinc/37/60/86/182376086.db2.gz PRQJTHAWFPNKBG-UHFFFAOYSA-N 0 0 323.308 2.064 50 30 DEEARN CN1C(=O)c2ccc(NC(=O)c3cccc(C#N)c3)cc2C1=O ZINC000024020661 182372513 /nfs/dbraw/zinc/37/25/13/182372513.db2.gz KQWXGPNBIIRVTR-UHFFFAOYSA-N 0 0 305.293 2.036 50 30 DEEARN N#Cc1ccc(N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)nc1 ZINC000110682198 194349267 /nfs/dbraw/zinc/34/92/67/194349267.db2.gz TZJZMUHFRLOCKJ-QZTJIDSGSA-N 0 0 320.396 2.043 50 30 DEEARN O=C1CCCC2=Nc3nnnn3[C@H](c3ccc(Cl)cc3)C12 ZINC000018195664 296317096 /nfs/dbraw/zinc/31/70/96/296317096.db2.gz LWUGOZCIDPBTHR-CYBMUJFWSA-N 0 0 301.737 2.349 50 30 DEEARN Cc1cc(CN2CCN(C(=O)C3(C#N)CCCCC3)CC2)no1 ZINC000057384400 184036784 /nfs/dbraw/zinc/03/67/84/184036784.db2.gz MOJZYDVUJMUXTC-UHFFFAOYSA-N 0 0 316.405 2.101 50 30 DEEARN Cc1cc(C)n(Cc2noc(-c3ccccc3)n2)c(=O)c1C#N ZINC000058167870 184083729 /nfs/dbraw/zinc/08/37/29/184083729.db2.gz DHIKVZZNIPLGJO-UHFFFAOYSA-N 0 0 306.325 2.435 50 30 DEEARN N#CCC[C@H](C#N)CN1C(=O)NC2(CCCCCCC2)C1=O ZINC000058356910 184108509 /nfs/dbraw/zinc/10/85/09/184108509.db2.gz ATYKSJISANLAQD-CYBMUJFWSA-N 0 0 302.378 2.465 50 30 DEEARN C[C@@H](COCC(F)(F)F)NC(=O)CNc1ccc(C#N)cc1 ZINC000058290538 184101134 /nfs/dbraw/zinc/10/11/34/184101134.db2.gz IIAZRQZEANXMLN-JTQLQIEISA-N 0 0 315.295 2.054 50 30 DEEARN CC(C)NC(=O)Nc1ccc(C(=O)N(CC#N)C2CC2)cc1 ZINC000058294616 184101972 /nfs/dbraw/zinc/10/19/72/184101972.db2.gz UVMPIFJDBHZYAV-UHFFFAOYSA-N 0 0 300.362 2.345 50 30 DEEARN C=CCN(CCc1ccccc1)C(=O)CCNC(=O)[C@H]1C[C@@H]1C ZINC000058326141 184105346 /nfs/dbraw/zinc/10/53/46/184105346.db2.gz ZTICDCJUNVHRNU-RDJZCZTQSA-N 0 0 314.429 2.406 50 30 DEEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NO[C@H]1CCCCO1 ZINC000065537496 184362624 /nfs/dbraw/zinc/36/26/24/184362624.db2.gz KIIWTNPJFOXRQL-ZDUSSCGKSA-N 0 0 315.329 2.438 50 30 DEEARN N#CCCCn1nnc(C2(NC(=O)c3ccccc3)CCCC2)n1 ZINC000096408056 224538634 /nfs/dbraw/zinc/53/86/34/224538634.db2.gz QZSJDLBMIRNUBF-UHFFFAOYSA-N 0 0 324.388 2.176 50 30 DEEARN Cn1cc([C@H]2CCCN2C(=O)COc2ccc(C#N)cc2)cn1 ZINC000071797040 184845035 /nfs/dbraw/zinc/84/50/35/184845035.db2.gz UTYVGEBWJTWGIX-MRXNPFEDSA-N 0 0 310.357 2.034 50 30 DEEARN C[C@@H]1CN=C(N2CCN(c3ncc(C#N)cc3Cl)CC2)S1 ZINC000071922399 184907092 /nfs/dbraw/zinc/90/70/92/184907092.db2.gz ZYJLNEYMYRISDU-SNVBAGLBSA-N 0 0 321.837 2.220 50 30 DEEARN C[C@H]1C(=O)N(c2cc(C#N)cn2C(C)(C)C)C(=O)N1C1CC1 ZINC000328594966 299692518 /nfs/dbraw/zinc/69/25/18/299692518.db2.gz HABIREJHCGTAAH-JTQLQIEISA-N 0 0 300.362 2.434 50 30 DEEARN Cc1ccc(S(=O)(=O)N=C(N)NC(=O)c2ccccc2)cc1 ZINC000003151650 401721815 /nfs/dbraw/zinc/72/18/15/401721815.db2.gz ZKVYKBWCSNUYEU-UHFFFAOYSA-N 0 0 317.370 2.003 50 30 DEEARN CCOC(=O)c1c(C)[nH]nc1N=NCc1ccc([N+](=O)[O-])cc1 ZINC000004337424 401726133 /nfs/dbraw/zinc/72/61/33/401726133.db2.gz KQCNLXLICSKTOG-OVCLIPMQSA-N 0 0 317.305 2.249 50 30 DEEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O ZINC000006743656 401732668 /nfs/dbraw/zinc/73/26/68/401732668.db2.gz MNKAIWUDVDCMLT-NSHDSACASA-N 0 0 319.320 2.181 50 30 DEEARN COC(=O)c1cccc(NC(=O)COc2ccc(C#N)cc2)c1 ZINC000006914263 401734278 /nfs/dbraw/zinc/73/42/78/401734278.db2.gz JJWBJGOZIFWALK-UHFFFAOYSA-N 0 0 310.309 2.362 50 30 DEEARN CCCn1c2ccc(S(N)(=O)=O)cc2nc1SCCC#N ZINC000006979179 401735280 /nfs/dbraw/zinc/73/52/80/401735280.db2.gz QAYJPBQHUXDPRF-UHFFFAOYSA-N 0 0 324.431 2.099 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc(Cl)ccc1O ZINC000007505933 401741086 /nfs/dbraw/zinc/74/10/86/401741086.db2.gz KNVCLGVXYXUPRD-OAHLLOKOSA-N 0 0 324.764 2.257 50 30 DEEARN C=C(C)CNC(=S)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000007679693 401743042 /nfs/dbraw/zinc/74/30/42/401743042.db2.gz LWHGHPLXZJNAFQ-IJLUTSLNSA-N 0 0 314.524 2.230 50 30 DEEARN S=C(NN=Cc1n[nH]cc1Br)Nc1ccccc1 ZINC000000078370 401687868 /nfs/dbraw/zinc/68/78/68/401687868.db2.gz RZDOAEYLBBUURZ-VGOFMYFVSA-N 0 0 324.207 2.493 50 30 DEEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(F)cc2)C1=O ZINC000000134994 401688393 /nfs/dbraw/zinc/68/83/93/401688393.db2.gz KZDMXOUNWBMGRW-IBGZPJMESA-N 0 0 323.323 2.266 50 30 DEEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(F)cc2)C1=O ZINC000000134997 401688447 /nfs/dbraw/zinc/68/84/47/401688447.db2.gz KZDMXOUNWBMGRW-LJQANCHMSA-N 0 0 323.323 2.266 50 30 DEEARN COC(=O)c1ccc(C(=O)N[C@@H](C#N)c2ccccc2F)nc1 ZINC000071889054 401692735 /nfs/dbraw/zinc/69/27/35/401692735.db2.gz VRVQCEXUYCNKLG-AWEZNQCLSA-N 0 0 313.288 2.002 50 30 DEEARN C=CCSCC(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O ZINC000071894207 401693186 /nfs/dbraw/zinc/69/31/86/401693186.db2.gz AXOIDAFCVYAWCW-LBPRGKRZSA-N 0 0 324.833 2.481 50 30 DEEARN Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(N(C)C)cc2)n1 ZINC000000312516 401694537 /nfs/dbraw/zinc/69/45/37/401694537.db2.gz USUUPJPHBNDUFR-WOJGMQOQSA-N 0 0 323.404 2.337 50 30 DEEARN C=CCN(c1ccc(C(=O)NC2CCCC2)cc1)S(C)(=O)=O ZINC000000614763 401702410 /nfs/dbraw/zinc/70/24/10/401702410.db2.gz VJNIJOPVLXRJNZ-UHFFFAOYSA-N 0 0 322.430 2.311 50 30 DEEARN COc1cc(C#N)c(NC(=O)CN2CCC[C@H](C)C2)cc1OC ZINC000001422832 401706972 /nfs/dbraw/zinc/70/69/72/401706972.db2.gz DXNWMWRJJVJDFS-LBPRGKRZSA-N 0 0 317.389 2.246 50 30 DEEARN COc1ccc(OC)c(/C=N/NS(=O)(=O)c2ccccc2)c1 ZINC000002801555 401718716 /nfs/dbraw/zinc/71/87/16/401718716.db2.gz YQHJBBCDBQJUFJ-LFIBNONCSA-N 0 0 320.370 2.016 50 30 DEEARN COc1cccc(N2CC(=O)C(c3nc(C)c(C)s3)=C2N)c1 ZINC000013732013 401803961 /nfs/dbraw/zinc/80/39/61/401803961.db2.gz NJOLOYNDVQWNCL-UHFFFAOYSA-N 0 0 315.398 2.485 50 30 DEEARN C=CCNC(=O)c1ccc(NC[C@@](C)(O)c2ccsc2)nc1 ZINC000077236473 401807068 /nfs/dbraw/zinc/80/70/68/401807068.db2.gz HTZWHOIDCXYIHQ-MRXNPFEDSA-N 0 0 317.414 2.379 50 30 DEEARN N#Cc1cnc(SCc2ccc(-n3cccn3)cc2)nc1N ZINC000008528396 401753530 /nfs/dbraw/zinc/75/35/30/401753530.db2.gz UJVIJLVLHHCKLC-UHFFFAOYSA-N 0 0 308.370 2.408 50 30 DEEARN C=CCNC(=O)NC(=O)CSc1ccc2ccccc2n1 ZINC000008706050 401755119 /nfs/dbraw/zinc/75/51/19/401755119.db2.gz BOMVKHZKGSPLCM-UHFFFAOYSA-N 0 0 301.371 2.339 50 30 DEEARN Cn1c2ccccc2nc1SCC(=O)N[C@@](C)(C#N)C1CC1 ZINC000008808122 401756928 /nfs/dbraw/zinc/75/69/28/401756928.db2.gz JXXXYBPDHKTFIA-INIZCTEOSA-N 0 0 314.414 2.474 50 30 DEEARN COC(=O)c1cc(Oc2ccc(C#N)cn2)cc(C(=O)OC)c1 ZINC000014211956 401809796 /nfs/dbraw/zinc/80/97/96/401809796.db2.gz IGFXQDPAJGNUGC-UHFFFAOYSA-N 0 0 312.281 2.319 50 30 DEEARN C=CCn1nnc(NC(=O)c2ccc(OCCCC)cc2)n1 ZINC000010010736 401767217 /nfs/dbraw/zinc/76/72/17/401767217.db2.gz NRLMKEIWSIGMGC-UHFFFAOYSA-N 0 0 301.350 2.290 50 30 DEEARN C#CCOc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Cl ZINC000012342711 401783909 /nfs/dbraw/zinc/78/39/09/401783909.db2.gz WTLXWJLEQFYNGM-UXBLZVDNSA-N 0 0 311.124 2.186 50 30 DEEARN COc1ccc(/C=C2/C(=O)C3CCN2CC3)c(OC)c1OC ZINC000012340225 401784117 /nfs/dbraw/zinc/78/41/17/401784117.db2.gz LQCSRCSARGNRNK-RAXLEYEMSA-N 0 0 303.358 2.348 50 30 biogenic DEEARN CCOc1ccc(S(=O)(=O)N=C(N)c2ccccc2)cc1 ZINC000012378313 401784643 /nfs/dbraw/zinc/78/46/43/401784643.db2.gz UEKVOQXUKKPDLV-UHFFFAOYSA-N 0 0 304.371 2.180 50 30 DEEARN N#Cc1cccc(S(=O)(=O)NCCc2cccc(F)c2)c1 ZINC000015365318 401817808 /nfs/dbraw/zinc/81/78/08/401817808.db2.gz NMPPCHQCVXXWNG-UHFFFAOYSA-N 0 0 304.346 2.218 50 30 DEEARN CC(C)(C)OC(=O)NC1CCC(COS(C)(=O)=O)CC1 ZINC000116355951 401850776 /nfs/dbraw/zinc/85/07/76/401850776.db2.gz JRZCCUKNNXDEIG-UHFFFAOYSA-N 0 0 307.412 2.046 50 30 DEEARN N#Cc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000029323417 401855643 /nfs/dbraw/zinc/85/56/43/401855643.db2.gz GNXMSMJQMQPNKF-UHFFFAOYSA-N 0 0 311.385 2.033 50 30 DEEARN COC(=O)[C@]12CCC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2 ZINC000116682513 401856490 /nfs/dbraw/zinc/85/64/90/401856490.db2.gz DEMROIUOHAMDAU-INIZCTEOSA-N 0 0 309.362 2.076 50 30 DEEARN COC[C@H](O)CNc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000078774627 401865762 /nfs/dbraw/zinc/86/57/62/401865762.db2.gz UYANJQGLIDBMJK-GFCCVEGCSA-N 0 0 310.357 2.087 50 30 DEEARN CC(C)[C@H](C#N)NS(=O)(=O)c1ccc(Br)cc1 ZINC000079846627 401881948 /nfs/dbraw/zinc/88/19/48/401881948.db2.gz PUNLABDJZRLRNW-NSHDSACASA-N 0 0 317.208 2.276 50 30 DEEARN C=CCN(C(=O)CC)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C ZINC000036004240 401901541 /nfs/dbraw/zinc/90/15/41/401901541.db2.gz QNDAUSRIIRTJRU-GFCCVEGCSA-N 0 0 320.389 2.414 50 30 DEEARN N#CC1(NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1 ZINC000089768473 401961582 /nfs/dbraw/zinc/96/15/82/401961582.db2.gz FGKYRDVOCUODAW-UHFFFAOYSA-N 0 0 308.256 2.179 50 30 DEEARN CS[C@H](C)CC(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000089894567 401971261 /nfs/dbraw/zinc/97/12/61/401971261.db2.gz DFSXYRQXTJMACH-VXGBXAGGSA-N 0 0 312.435 2.402 50 30 DEEARN C[C@@H]1C[C@H](C)CN(C(=O)CN(CCC#N)Cc2ccccn2)C1 ZINC000089920238 401973643 /nfs/dbraw/zinc/97/36/43/401973643.db2.gz JEFXPXMGEKMYMO-IYBDPMFKSA-N 0 0 314.433 2.302 50 30 DEEARN N#Cc1ccc(CNC(=O)NCc2cn3ccccc3n2)cc1 ZINC000048015708 401991900 /nfs/dbraw/zinc/99/19/00/401991900.db2.gz VAQCUMVRQCRIMC-UHFFFAOYSA-N 0 0 305.341 2.205 50 30 DEEARN N#Cc1ccc(OC[C@H](O)Cn2ccc(C(F)(F)F)n2)cc1 ZINC000095974730 402039836 /nfs/dbraw/zinc/03/98/36/402039836.db2.gz YXEOQRXEUCYBSG-LLVKDONJSA-N 0 0 311.263 2.213 50 30 DEEARN Cn1cc([C@@H](O)CNc2ccc(Br)cc2C#N)cn1 ZINC000096008484 402046323 /nfs/dbraw/zinc/04/63/23/402046323.db2.gz ABIQQXKEKMOLPB-ZDUSSCGKSA-N 0 0 321.178 2.200 50 30 DEEARN N#Cc1ncn(CC[S@@](=O)c2cc(Cl)ccc2Cl)n1 ZINC000048597857 402003943 /nfs/dbraw/zinc/00/39/43/402003943.db2.gz UVBZZXJMIGTJBX-IBGZPJMESA-N 0 0 315.185 2.264 50 30 DEEARN C[C@H](C#N)CNS(=O)(=O)c1ccc(Br)c(F)c1 ZINC000096451073 402090418 /nfs/dbraw/zinc/09/04/18/402090418.db2.gz HWHCSORAQBEPIN-SSDOTTSWSA-N 0 0 321.171 2.026 50 30 DEEARN C#CCCN1CCN(C(=O)c2ccc(C)cc2SC)CC1 ZINC000096466311 402092629 /nfs/dbraw/zinc/09/26/29/402092629.db2.gz SCHYTHNNUDBKQQ-UHFFFAOYSA-N 0 0 302.443 2.498 50 30 DEEARN CN(C[C@@H]1CCCC[C@@H]1O)C(=O)NCC#Cc1ccccc1 ZINC000096499693 402096747 /nfs/dbraw/zinc/09/67/47/402096747.db2.gz NFSDWRXUAQJZGV-IRXDYDNUSA-N 0 0 300.402 2.231 50 30 DEEARN O=C(Nc1n[nH]c(-c2ccccn2)n1)[C@H]1Cc2ccccc2O1 ZINC000058369700 402101060 /nfs/dbraw/zinc/10/10/60/402101060.db2.gz UYSRKFDYCARWLP-CYBMUJFWSA-N 0 0 307.313 2.458 50 30 DEEARN NC(=NOCC(=O)N1CCC(c2ccccc2)=N1)C1CCCC1 ZINC000060741912 402106204 /nfs/dbraw/zinc/10/62/04/402106204.db2.gz ZNNWSBBEMFHQGO-UHFFFAOYSA-N 0 0 314.389 2.102 50 30 DEEARN N#CC1(c2ccccc2)CC(Nc2ccc(OCCO)nc2)C1 ZINC000097103768 402107481 /nfs/dbraw/zinc/10/74/81/402107481.db2.gz PNYGSRMKARKFGG-UHFFFAOYSA-N 0 0 309.369 2.489 50 30 DEEARN CC(C)(C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000097141679 402110707 /nfs/dbraw/zinc/11/07/07/402110707.db2.gz GPBOZQVTKVZWEA-UHFFFAOYSA-N 0 0 308.190 2.156 50 30 DEEARN COc1ccc(C(N)=NOCC(=O)N2CCCCCCC2)cc1 ZINC000054230397 402064482 /nfs/dbraw/zinc/06/44/82/402064482.db2.gz JVJZQNQSSJNTOH-UHFFFAOYSA-N 0 0 319.405 2.125 50 30 DEEARN COCC1(C(=O)N2CCN(c3ccccc3C#N)CC2)CCC1 ZINC000065463319 402125838 /nfs/dbraw/zinc/12/58/38/402125838.db2.gz TZMGRGRFVPHWMB-UHFFFAOYSA-N 0 0 313.401 2.024 50 30 DEEARN CCO[C@H]1C[C@H](NS(=O)(=O)CCCC#N)C12CCCCC2 ZINC000098018591 402134355 /nfs/dbraw/zinc/13/43/55/402134355.db2.gz KFJUNTLGSMTEMD-KBPBESRZSA-N 0 0 314.451 2.337 50 30 DEEARN COc1ccccc1NC1=C([N+](=O)[O-])[C@H](O)Oc2ccccc21 ZINC000103584551 402193075 /nfs/dbraw/zinc/19/30/75/402193075.db2.gz CVJLWTZGTVFBLE-ZFQCIKEASA-N 0 0 314.297 2.172 50 30 DEEARN C#CCNC(=O)COc1c(Cl)c(Cl)ccc1C(C)=O ZINC000067784077 402172673 /nfs/dbraw/zinc/17/26/73/402172673.db2.gz HBUVUOPBVQQOMU-UHFFFAOYSA-N 0 0 300.141 2.324 50 30 DEEARN Cc1nc(C)n(C[C@H]2CCCN(C[C@@H](C#N)CCC#N)C2)n1 ZINC000106785696 402216062 /nfs/dbraw/zinc/21/60/62/402216062.db2.gz VYZJWRTXAXXBOV-CVEARBPZSA-N 0 0 300.410 2.051 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2cccn2)C1 ZINC000069348528 402218914 /nfs/dbraw/zinc/21/89/14/402218914.db2.gz DXAVKPBCTWYVGS-HOCLYGCPSA-N 0 0 324.384 2.386 50 30 DEEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H](n2cccn2)C1 ZINC000069418326 402222149 /nfs/dbraw/zinc/22/21/49/402222149.db2.gz RGLDCULEJLNPCI-GDBMZVCRSA-N 0 0 324.384 2.386 50 30 DEEARN C[C@@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)[C@@H](C)C1 ZINC000107149598 402227213 /nfs/dbraw/zinc/22/72/13/402227213.db2.gz ZDHRNWFLBGNUCG-KGLIPLIRSA-N 0 0 306.431 2.452 50 30 DEEARN N#Cc1c(CN2CCC[C@H]2Cn2cncn2)cn2ccccc12 ZINC000069589601 402232725 /nfs/dbraw/zinc/23/27/25/402232725.db2.gz IPGHKAYMFSWZDH-HNNXBMFYSA-N 0 0 306.373 2.067 50 30 DEEARN C=C(C)CN(CC)C(=O)[C@H](C)S(=O)(=O)c1ccc(F)cc1 ZINC000069772847 402242991 /nfs/dbraw/zinc/24/29/91/402242991.db2.gz VKNKQTNSGCBLMS-LBPRGKRZSA-N 0 0 313.394 2.413 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1NCc1nc(-c2ccco2)n[nH]1 ZINC000069780494 402244391 /nfs/dbraw/zinc/24/43/91/402244391.db2.gz SRWWNBRNAZIGJJ-UHFFFAOYSA-N 0 0 310.273 2.457 50 30 DEEARN C=C(Br)Cn1cnc2nc(SC)sc2c1=O ZINC000069895223 402249398 /nfs/dbraw/zinc/24/93/98/402249398.db2.gz LQFSQYRHLPHKOW-UHFFFAOYSA-N 0 0 318.221 2.484 50 30 DEEARN C[C@H](O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000068741028 402204996 /nfs/dbraw/zinc/20/49/96/402204996.db2.gz BPKYILOJTIALLR-NSHDSACASA-N 0 0 302.355 2.412 50 30 DEEARN Cc1ccnc(N2CC[C@@H](Oc3cccnc3N(C)C)C2)c1C#N ZINC000225575355 402321604 /nfs/dbraw/zinc/32/16/04/402321604.db2.gz ATCWHTIAVGLQOQ-CQSZACIVSA-N 0 0 323.400 2.380 50 30 DEEARN C#CCCCNC(=O)N1CCN(c2ccc(F)c(OC)c2)CC1 ZINC000225783652 402323644 /nfs/dbraw/zinc/32/36/44/402323644.db2.gz CAJJNYBWNKJNQO-UHFFFAOYSA-N 0 0 319.380 2.079 50 30 DEEARN Cc1cc(N2CCC(N(C)c3ccc(C#N)nc3)CC2)nc(C)n1 ZINC000195575193 402273656 /nfs/dbraw/zinc/27/36/56/402273656.db2.gz MNXWXICFZKIVRT-UHFFFAOYSA-N 0 0 322.416 2.465 50 30 DEEARN CCO[C@H]1CCCN(C(=O)[C@H](C)Oc2ccccc2C#N)C1 ZINC000071825620 402283456 /nfs/dbraw/zinc/28/34/56/402283456.db2.gz ZDDHDQATYRSKED-ZFWWWQNUSA-N 0 0 302.374 2.353 50 30 DEEARN CN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)c1ccccc1C#N ZINC000220525006 402301513 /nfs/dbraw/zinc/30/15/13/402301513.db2.gz BWFLQRAZOBMZMA-UHFFFAOYSA-N 0 0 318.340 2.011 50 30 DEEARN COc1cccc(Cl)c1CC(=O)NC1(C#N)CCOCC1 ZINC000160787831 402360539 /nfs/dbraw/zinc/36/05/39/402360539.db2.gz QIITYRVDSYYPFW-UHFFFAOYSA-N 0 0 308.765 2.080 50 30 DEEARN CN(C(=O)c1ccc(C#N)cn1)c1ncccc1Br ZINC000170075477 402503135 /nfs/dbraw/zinc/50/31/35/402503135.db2.gz GWMAIQBTKTUIJP-UHFFFAOYSA-N 0 0 317.146 2.387 50 30 DEEARN CC(=NN=C1NC(=O)CS1)c1ccc(Br)cc1 ZINC000252623392 402659543 /nfs/dbraw/zinc/65/95/43/402659543.db2.gz OQEHHUAGGCNOKR-UHFFFAOYSA-N 0 0 312.192 2.392 50 30 DEEARN C[C@@]1(O)CCOC2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1 ZINC000257190201 402701815 /nfs/dbraw/zinc/70/18/15/402701815.db2.gz LJTWWNSDJNJJGO-QGZVFWFLSA-N 0 0 314.385 2.094 50 30 DEEARN N#Cc1cc2c(nc1NC[C@@H]1CC(=O)N(C3CC3)C1)CCCC2 ZINC000272457306 402939893 /nfs/dbraw/zinc/93/98/93/402939893.db2.gz KYPZCSOCERFROE-LBPRGKRZSA-N 0 0 310.401 2.255 50 30 DEEARN CO[C@@H]1CN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)CC[C@H]1C ZINC000281201216 403060667 /nfs/dbraw/zinc/06/06/67/403060667.db2.gz MDNWXWGVFGMVGR-KBRIMQKVSA-N 0 0 311.385 2.124 50 30 DEEARN COCC(=O)N1CC2CCC1(CNC(=O)OC(C)(C)C)CC2 ZINC000328593359 404112020 /nfs/dbraw/zinc/11/20/20/404112020.db2.gz DUSGZKHXIFHXMZ-UHFFFAOYSA-N 0 0 312.410 2.133 50 30 DEEARN Cc1csc([C@H]2CN(C(=O)Nc3ccnnc3C)CCO2)n1 ZINC000328730987 404140586 /nfs/dbraw/zinc/14/05/86/404140586.db2.gz GHVVVFODVILNSX-GFCCVEGCSA-N 0 0 319.390 2.169 50 30 DEEARN Cc1csc([C@@H]2CN(C(=O)Nc3ccnc(C)n3)CCO2)n1 ZINC000328738308 404141236 /nfs/dbraw/zinc/14/12/36/404141236.db2.gz KSFAWFIPYHQCAV-NSHDSACASA-N 0 0 319.390 2.169 50 30 DEEARN C=C[C@](C)(CC)C(=O)NC1CCN(C(=O)c2ccncc2)CC1 ZINC000134948807 196433810 /nfs/dbraw/zinc/43/38/10/196433810.db2.gz BTPIIYYLHBGTSS-GOSISDBHSA-N 0 0 315.417 2.405 50 30 DEEARN N#Cc1ccc(NC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(N)=O)cc1 ZINC000239667680 225215201 /nfs/dbraw/zinc/21/52/01/225215201.db2.gz BRGRXDFHVPHJAP-YUELXQCFSA-N 0 0 312.373 2.209 50 30 DEEARN Nc1nc(N)nc(N=NCc2cccc(Oc3ccccc3)c2)n1 ZINC000252680283 225248447 /nfs/dbraw/zinc/24/84/47/225248447.db2.gz YKCBNINIZZZBMO-UHFFFAOYSA-N 0 0 321.344 2.274 50 30 DEEARN N#Cc1ncc(C(F)(F)F)cc1NCC1(CO)CCOCC1 ZINC000408520958 227239818 /nfs/dbraw/zinc/23/98/18/227239818.db2.gz CUOHRKZBYRNLHI-UHFFFAOYSA-N 0 0 315.295 2.173 50 30 DEEARN CC(=O)c1cccc(O[C@@H](C)C(=O)[C@H](C#N)C(=O)NC2CC2)c1 ZINC000103770097 424848764 /nfs/dbraw/zinc/84/87/64/424848764.db2.gz ZYCXAMKSSDNBLM-NHYWBVRUSA-N 0 0 314.341 2.484 50 30 DEEARN CC1(C)Cc2n[nH]c(=O)cc2C(=NN=Cc2ccccc2O)C1 ZINC000004815630 276151335 /nfs/dbraw/zinc/15/13/35/276151335.db2.gz HVJRGYVZPDLDLA-DBUPELKSSA-N 0 0 310.357 2.271 50 30 DEEARN CC(=O)N[C@H]1CCCN(c2ccc(Br)cc2C#N)C1 ZINC000097083801 277058616 /nfs/dbraw/zinc/05/86/16/277058616.db2.gz NZWCYBNAXHADKR-ZDUSSCGKSA-N 0 0 322.206 2.426 50 30 DEEARN CN1C[C@H](Nc2ccc(Br)cc2C#N)CCC1=O ZINC000096008473 277205490 /nfs/dbraw/zinc/20/54/90/277205490.db2.gz SSAMBOUSODGFPB-LLVKDONJSA-N 0 0 308.179 2.353 50 30 DEEARN COc1ncc(Cl)c(N2CCc3c(C#N)c(N)sc3C2)n1 ZINC000095426069 278089878 /nfs/dbraw/zinc/08/98/78/278089878.db2.gz CHWWRWAFURNLOW-UHFFFAOYSA-N 0 0 321.793 2.217 50 30 DEEARN CCN(C[C@H](C)C#N)[C@@H](C(N)=O)c1ccc(Br)cc1 ZINC000195547395 279225906 /nfs/dbraw/zinc/22/59/06/279225906.db2.gz XAIQEEVOQXVAEL-ZWNOBZJWSA-N 0 0 324.222 2.457 50 30 DEEARN N#Cc1c(I)nc2c(c1C#N)CCCC2 ZINC000004807937 279496055 /nfs/dbraw/zinc/49/60/55/279496055.db2.gz FDKXWNNKYIHNPU-UHFFFAOYSA-N 0 0 309.110 2.308 50 30 DEEARN C=CCN(Cc1ccccc1C)C(=O)[C@H](C)N1CCN(C)CC1 ZINC000055325718 518785708 /nfs/dbraw/zinc/78/57/08/518785708.db2.gz IPNGHEXPHKRPIQ-KRWDZBQOSA-N 0 0 315.461 2.146 50 30 DEEARN C=CCNC(=O)/N=c1\sc([N+](=O)[O-])cn1Cc1ccccc1 ZINC000071767341 518880161 /nfs/dbraw/zinc/88/01/61/518880161.db2.gz AFLMQLCGKMHCCO-PEZBUJJGSA-N 0 0 318.358 2.302 50 30 DEEARN C=CCn1c(S[C@@H]2C[C@@H](C)OC2=O)nc2ccsc2c1=O ZINC000026085965 519255068 /nfs/dbraw/zinc/25/50/68/519255068.db2.gz DJSSQEPQJDEPLR-PSASIEDQSA-N 0 0 322.411 2.440 50 30 DEEARN C=CCn1cnnc1SCc1cc(=O)n2ccc(C)cc2n1 ZINC000022711584 519285192 /nfs/dbraw/zinc/28/51/92/519285192.db2.gz OUBCMCNWACUUPM-UHFFFAOYSA-N 0 0 313.386 2.073 50 30 DEEARN CC(C)NC(=O)CCCC(=O)N[C@@H](C#N)c1ccc(F)cc1F ZINC000079001342 519701834 /nfs/dbraw/zinc/70/18/34/519701834.db2.gz QYBLTBUNTHXLKR-AWEZNQCLSA-N 0 0 323.343 2.341 50 30 DEEARN C=CCn1cc(CN2CCN(c3ncccc3C)CC2)c(C)n1 ZINC000067757750 534452223 /nfs/dbraw/zinc/45/22/23/534452223.db2.gz BEOGUJIMOMKERT-UHFFFAOYSA-N 0 0 311.433 2.403 50 30 DEEARN COC(=O)c1cc(C)ccc1NCC(=O)N[C@](C)(C#N)C1CC1 ZINC000055865647 521823779 /nfs/dbraw/zinc/82/37/79/521823779.db2.gz YMIYCFYIZUKIQP-QGZVFWFLSA-N 0 0 315.373 2.002 50 30 DEEARN COc1ccccc1C[C@H](C)CC(=O)N[C@@H](C#N)[C@@H]1CCOC1 ZINC000078656141 524508816 /nfs/dbraw/zinc/50/88/16/524508816.db2.gz WTDBSYWHBGPWSW-IMJJTQAJSA-N 0 0 316.401 2.309 50 30 DEEARN Cc1cc(C)n(CC(=O)Nc2ccc(CC#N)cc2)c(=O)c1C#N ZINC000032882646 524510813 /nfs/dbraw/zinc/51/08/13/524510813.db2.gz INNPBMJCAKPVBZ-UHFFFAOYSA-N 0 0 320.352 2.042 50 30 DEEARN Cc1ccc(N(CCC#N)C(=O)COC[C@H]2CCCO2)cc1 ZINC000079095024 524895123 /nfs/dbraw/zinc/89/51/23/524895123.db2.gz DSNYTFHFTMUACB-MRXNPFEDSA-N 0 0 302.374 2.437 50 30 DEEARN C=CCN(Cc1ccccc1F)C(=O)CN1CCCCC1=O ZINC000299052719 526360490 /nfs/dbraw/zinc/36/04/90/526360490.db2.gz UGPWZBJHQWNPAO-UHFFFAOYSA-N 0 0 304.365 2.353 50 30 DEEARN N#CCCCS(=O)(=O)NCCSc1ccccc1F ZINC000079097975 526447027 /nfs/dbraw/zinc/44/70/27/526447027.db2.gz UEJCAMHGKADGGF-UHFFFAOYSA-N 0 0 302.396 2.141 50 30 DEEARN C#CCCCC(=O)NC1CCN(C(=O)NC2CCCCC2)CC1 ZINC000373780866 526681230 /nfs/dbraw/zinc/68/12/30/526681230.db2.gz OUMNCWGWNONFRD-UHFFFAOYSA-N 0 0 319.449 2.413 50 30 DEEARN N=C(NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccnc1 ZINC000004853404 526810253 /nfs/dbraw/zinc/81/02/53/526810253.db2.gz ABAFHGJLKCAUCH-UHFFFAOYSA-N 0 0 320.692 2.121 50 30 DEEARN N=C(NOC(=O)c1ccccc1Cl)c1ccc2nonc2c1 ZINC000004361996 526811360 /nfs/dbraw/zinc/81/13/60/526811360.db2.gz ZJGFSNBKSVEAHV-UHFFFAOYSA-N 0 0 316.704 2.354 50 30 DEEARN CC(=O)[C@@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)Nc2ccccc21 ZINC000100066627 526892666 /nfs/dbraw/zinc/89/26/66/526892666.db2.gz ZAMRFCVSTLPQHV-MAUKXSAKSA-N 0 0 309.321 2.397 50 30 DEEARN C=CC[C@H]1N(C(=O)CCCN2C(=O)CNC2=O)CCCC1(C)C ZINC000330958136 527223583 /nfs/dbraw/zinc/22/35/83/527223583.db2.gz IJECBGYNLCDKLH-CYBMUJFWSA-N 0 0 321.421 2.116 50 30 DEEARN C=C[C@@H](CC(=O)OC[C@@H]1CCCN1C(N)=O)c1ccccc1 ZINC000095443302 527424858 /nfs/dbraw/zinc/42/48/58/527424858.db2.gz ADSUXFPXBPWUKI-ZFWWWQNUSA-N 0 0 302.374 2.433 50 30 DEEARN CC(C)c1nnc(CNC(=O)N[C@@H](C)C2CCOCC2)s1 ZINC000331002626 528413233 /nfs/dbraw/zinc/41/32/33/528413233.db2.gz AIVDAIZXCQGNTM-JTQLQIEISA-N 0 0 312.439 2.480 50 30 DEEARN CC[C@H](C)Oc1ccccc1C=CC(O)=C(C#N)C(=O)NC ZINC000102763994 529197493 /nfs/dbraw/zinc/19/74/93/529197493.db2.gz OWUPBTFKKWCVPP-JMRXXTBOSA-N 0 0 300.358 2.332 50 30 DEEARN C=CCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH+]1CCC(F)CC1)C2 ZINC000067921238 648385430 /nfs/dbraw/zinc/38/54/30/648385430.db2.gz RACWNYXRFIRZDX-GFCCVEGCSA-N 0 0 307.369 2.059 50 30 DEEARN N#Cc1cc2c(nc1NCc1cccc3c1OCCO3)CCOC2 ZINC000827602482 649056661 /nfs/dbraw/zinc/05/66/61/649056661.db2.gz VWJMJTAMOFMUNK-UHFFFAOYSA-N 0 0 323.352 2.409 50 30 DEEARN CCOc1ccc(NN=C2C(N)=NN(c3ccccc3)C2=O)cc1 ZINC000254698403 685198062 /nfs/dbraw/zinc/19/80/62/685198062.db2.gz YVGAGFXNXZEIAS-UHFFFAOYSA-N 0 0 323.356 2.172 50 30 DEEARN Cn1cc(/C=C\C(=O)N[C@H](C#N)[C@H]2CCOC2)c2ccccc21 ZINC000885973546 691974889 /nfs/dbraw/zinc/97/48/89/691974889.db2.gz LKBRTQUVSVLQSR-BYRFQNSZSA-N 0 0 309.369 2.236 50 30 DEEARN CC[C@@H](O)[C@@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 ZINC000585127355 790321798 /nfs/dbraw/zinc/32/17/98/790321798.db2.gz YCHXTGIQBKHFQA-JKSUJKDBSA-N 0 0 301.390 2.122 50 30 DEEARN CC#CCNC(=O)Cc1ncc(Br)cc1Cl ZINC000585131975 790328998 /nfs/dbraw/zinc/32/89/98/790328998.db2.gz KZGYFXXCVJHXPC-UHFFFAOYSA-N 0 0 301.571 2.180 50 30 DEEARN C#CCCCN1C(=O)N[C@H](c2cccc(Br)c2)C1=O ZINC000585122921 789708852 /nfs/dbraw/zinc/70/88/52/789708852.db2.gz IWYZTFDCSBINIS-GFCCVEGCSA-N 0 0 321.174 2.455 50 30 DEEARN CC(=O)N[C@H](C)C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000079049696 185149116 /nfs/dbraw/zinc/14/91/16/185149116.db2.gz PKMZWGRMIGQTKG-IAQYHMDHSA-N 0 0 301.390 2.190 50 30 DEEARN C[C@H](Nc1ccc2c(c1)CCCC(=O)N2)C(=O)N(C)CCC#N ZINC000079030632 185147425 /nfs/dbraw/zinc/14/74/25/185147425.db2.gz INWGJKFPXWGZNT-LBPRGKRZSA-N 0 0 314.389 2.134 50 30 DEEARN C[C@@](C#N)(NC(=O)c1cc(C(N)=O)cs1)C1CCCCC1 ZINC000079355535 185166696 /nfs/dbraw/zinc/16/66/96/185166696.db2.gz BRTBMRYCYAJJFO-HNNXBMFYSA-N 0 0 305.403 2.439 50 30 DEEARN N#Cc1ccc(N2CCN(Cc3cccc(O)c3)CC2=O)cc1 ZINC000082160713 185174110 /nfs/dbraw/zinc/17/41/10/185174110.db2.gz RGRGAAHYKONGBQ-UHFFFAOYSA-N 0 0 307.353 2.113 50 30 DEEARN N#Cc1cc(F)ccc1NCc1ccc(CS(N)(=O)=O)cc1 ZINC000095403040 185354913 /nfs/dbraw/zinc/35/49/13/185354913.db2.gz VMCPZNCRADKIRA-UHFFFAOYSA-N 0 0 319.361 2.098 50 30 DEEARN Cc1cc(C(=O)N[C@](C)(C#N)COc2ccc(F)c(F)c2)[nH]n1 ZINC000095431787 185363554 /nfs/dbraw/zinc/36/35/54/185363554.db2.gz JSQPLLZPLAZNTH-OAHLLOKOSA-N 0 0 320.299 2.087 50 30 DEEARN Cc1c(N[C@H](C)c2nnc3n2CCC3)cc(C#N)cc1[N+](=O)[O-] ZINC000095465991 185371832 /nfs/dbraw/zinc/37/18/32/185371832.db2.gz WGMWCHCKCKFABK-SNVBAGLBSA-N 0 0 312.333 2.486 50 30 DEEARN Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C#N)c2n1 ZINC000002766662 282293228 /nfs/dbraw/zinc/29/32/28/282293228.db2.gz BTVGHNMMGRBDMX-UHFFFAOYSA-N 0 0 306.251 2.329 50 30 DEEARN Cn1cc(C#N)cc1C(=O)OC[C@H]1Cc2cc(F)ccc2O1 ZINC000081547795 539383736 /nfs/dbraw/zinc/38/37/36/539383736.db2.gz ZBXWGRYSIAGKON-CYBMUJFWSA-N 0 0 300.289 2.196 50 30 DEEARN N#Cc1cnn(CCNC(=O)N2CCC3(C2)CCCCC3)c1 ZINC000084335669 539394511 /nfs/dbraw/zinc/39/45/11/539394511.db2.gz HCYNMMJSWLGKNN-UHFFFAOYSA-N 0 0 301.394 2.121 50 30 DEEARN C#CCOc1cc(F)ccc1NC(=O)N[C@](C)(CO)C1CC1 ZINC000084640200 539397715 /nfs/dbraw/zinc/39/77/15/539397715.db2.gz TZGYIIXEKSKKNV-MRXNPFEDSA-N 0 0 306.337 2.120 50 30 DEEARN Cc1ccccc1C(=O)N[C@@H](C(=O)N(C)C[C@@H](C)C#N)C(C)C ZINC000058018882 190690678 /nfs/dbraw/zinc/69/06/78/190690678.db2.gz SPXZNEFNUCPRDD-XJKSGUPXSA-N 0 0 315.417 2.368 50 30 DEEARN COC(C)(C)CC(=O)N1CCN(c2cccc(F)c2C#N)CC1 ZINC000279616032 215008296 /nfs/dbraw/zinc/00/82/96/215008296.db2.gz XTUWIEBWPQWWLP-UHFFFAOYSA-N 0 0 319.380 2.161 50 30 DEEARN Cc1ccc(N2CCC[C@@H](N(C)c3ccc(C#N)cn3)C2)nn1 ZINC000069809282 190820787 /nfs/dbraw/zinc/82/07/87/190820787.db2.gz JRVVJBLBANHALF-OAHLLOKOSA-N 0 0 308.389 2.157 50 30 DEEARN Cc1ncc2c(n1)CCC[C@@H]2NC(=O)COc1ccccc1C#N ZINC000072242525 191086392 /nfs/dbraw/zinc/08/63/92/191086392.db2.gz JJWFDVKBNWCDQK-INIZCTEOSA-N 0 0 322.368 2.229 50 30 DEEARN C[C@@H]1CC[S@@](=O)CCN1C(=O)Nc1ccc(F)cc1C#N ZINC000225681855 186288883 /nfs/dbraw/zinc/28/88/83/186288883.db2.gz ZXBVPTYWFUZBLS-LADRHHBVSA-N 0 0 309.366 2.072 50 30 DEEARN Cc1cc(C#N)ccc1C(=O)N1CCN(Cc2ccco2)CC1 ZINC000269579813 186390419 /nfs/dbraw/zinc/39/04/19/186390419.db2.gz AQCMTDXKIYDLLA-UHFFFAOYSA-N 0 0 309.369 2.418 50 30 DEEARN C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C#N)cc1 ZINC000003317146 181004475 /nfs/dbraw/zinc/00/44/75/181004475.db2.gz NMCVKRZWCVIAKN-WFASDCNBSA-N 0 0 300.358 2.410 50 30 DEEARN COc1cc(C#N)ccc1OCC(=O)NCc1cccs1 ZINC000003374680 181013092 /nfs/dbraw/zinc/01/30/92/181013092.db2.gz HXCGPDGDUKBZHU-UHFFFAOYSA-N 0 0 302.355 2.324 50 30 DEEARN C=CCNC(=O)COc1ncnc2ccc(Br)cc21 ZINC000003452765 181022324 /nfs/dbraw/zinc/02/23/24/181022324.db2.gz GVZACHHOYYWLFV-UHFFFAOYSA-N 0 0 322.162 2.073 50 30 DEEARN C=CCn1c(S[C@H](C)C(N)=O)nnc1-c1ccc(OC)cc1 ZINC000003406771 181015627 /nfs/dbraw/zinc/01/56/27/181015627.db2.gz CDFNIDXOVZTFAK-SNVBAGLBSA-N 0 0 318.402 2.106 50 30 DEEARN O=[N+]([O-])c1cccc(C=NNc2ccc(-n3ccnc3)nn2)c1 ZINC000004135523 181077196 /nfs/dbraw/zinc/07/71/96/181077196.db2.gz UPZLNZVGXQTOGW-CXUHLZMHSA-N 0 0 309.289 2.017 50 30 DEEARN COc1cccc(/N=N/c2c(N)nn3c2ncc(C#N)c3N)c1 ZINC000004666070 181134293 /nfs/dbraw/zinc/13/42/93/181134293.db2.gz TUXSSJBAQVODEJ-FMQUCBEESA-N 0 0 308.305 2.189 50 30 DEEARN C[C@H](C#N)CNS(=O)(=O)c1cccc(OC(F)(F)F)c1 ZINC000072307431 354900600 /nfs/dbraw/zinc/90/06/00/354900600.db2.gz WXFIGKGYYBLVDD-MRVPVSSYSA-N 0 0 308.281 2.023 50 30 DEEARN C[C@@H](C#N)CNS(=O)(=O)c1cccc(OC(F)(F)F)c1 ZINC000072307432 354900643 /nfs/dbraw/zinc/90/06/43/354900643.db2.gz WXFIGKGYYBLVDD-QMMMGPOBSA-N 0 0 308.281 2.023 50 30 DEEARN CC(C)c1nc([C@@H]2CCCN2CCn2cc(C#N)cn2)no1 ZINC000076040238 355120730 /nfs/dbraw/zinc/12/07/30/355120730.db2.gz JKOZUDPEMXOMSG-ZDUSSCGKSA-N 0 0 300.366 2.098 50 30 DEEARN CCCc1nnc([C@H]2CN(Cc3cccc(C#N)c3)CCO2)[nH]1 ZINC000076049156 355121319 /nfs/dbraw/zinc/12/13/19/355121319.db2.gz HFTPLSIJJIBAJS-OAHLLOKOSA-N 0 0 311.389 2.202 50 30 DEEARN Cc1cc(NC(=O)CCn2ncnc2-c2cccc(C#N)c2)no1 ZINC000076065290 355123530 /nfs/dbraw/zinc/12/35/30/355123530.db2.gz OVPXCVOPYSQIKJ-UHFFFAOYSA-N 0 0 322.328 2.142 50 30 DEEARN CN(Cc1c(Cl)nc2sccn12)c1nccnc1C#N ZINC000080546886 355370035 /nfs/dbraw/zinc/37/00/35/355370035.db2.gz IKLCTLKIPOALIP-UHFFFAOYSA-N 0 0 304.766 2.347 50 30 DEEARN C=CCNC(=O)C[C@H]1Sc2cc(OCC)ccc2NC1=O ZINC000005016647 181190876 /nfs/dbraw/zinc/19/08/76/181190876.db2.gz BXYNYVCJCZDHDL-CYBMUJFWSA-N 0 0 306.387 2.190 50 30 DEEARN COC(=O)CS/C(=N\Nc1ccc(F)cc1F)C(C)=O ZINC000005036240 181194715 /nfs/dbraw/zinc/19/47/15/181194715.db2.gz KEYGNBIBDALOMX-VBKFSLOCSA-N 0 0 302.302 2.185 50 30 DEEARN Cc1ccc(SCC(=O)ONC(=N)c2ccccn2)cc1 ZINC000005047641 181195928 /nfs/dbraw/zinc/19/59/28/181195928.db2.gz VWWZMNYUWOGCGO-UHFFFAOYSA-N 0 0 301.371 2.346 50 30 DEEARN COc1cc(=O)n2c(c1C(=O)Nc1cccc(C#N)c1)CCCC2 ZINC000169752759 355981027 /nfs/dbraw/zinc/98/10/27/355981027.db2.gz RNXAFCKGMIBYOG-UHFFFAOYSA-N 0 0 323.352 2.317 50 30 DEEARN C#C[C@H](Cc1ccccc1)OC(=O)c1cnc2c(c1)ncn2C ZINC000170605061 355987759 /nfs/dbraw/zinc/98/77/59/355987759.db2.gz GDUNOLKLAGRPQP-OAHLLOKOSA-N 0 0 305.337 2.370 50 30 DEEARN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(Br)o2)S1 ZINC000005457892 181245647 /nfs/dbraw/zinc/24/56/47/181245647.db2.gz TVASYCQXZBXBQQ-DAXSKMNVSA-N 0 0 315.148 2.149 50 30 DEEARN C=C(Cl)CS(=O)(=O)NC[C@H]1CCN(C)c2ccccc21 ZINC000195578758 356259301 /nfs/dbraw/zinc/25/93/01/356259301.db2.gz DTJGTQHNAVCCHC-GFCCVEGCSA-N 0 0 314.838 2.282 50 30 DEEARN N#CC1(NC(=O)c2ccc3c(c2)CCCCC3=O)CCOCC1 ZINC000291661506 404469579 /nfs/dbraw/zinc/46/95/79/404469579.db2.gz HQPZUQBVMATLGX-UHFFFAOYSA-N 0 0 312.369 2.398 50 30 DEEARN Nc1c(-c2nc3ccccc3s2)c(O)cn1N=Cc1ccco1 ZINC000606347815 360997425 /nfs/dbraw/zinc/99/74/25/360997425.db2.gz UPCDHRZKPIATHP-UHFFFAOYSA-N 0 0 324.365 2.435 50 30 DEEARN COCC1(CNC(=O)c2cccc(C#CC(C)(C)O)c2)CCC1 ZINC000670469754 540938465 /nfs/dbraw/zinc/93/84/65/540938465.db2.gz DTKWBBXUWAACMS-UHFFFAOYSA-N 0 0 315.413 2.356 50 30 DEEARN N#Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1 ZINC000219299651 201555472 /nfs/dbraw/zinc/55/54/72/201555472.db2.gz MPIBOVUDVZGCTK-UHFFFAOYSA-N 0 0 324.359 2.491 50 30 DEEARN N#Cc1csc(CNc2cccnc2N2CCOCC2)c1 ZINC000095973735 193469556 /nfs/dbraw/zinc/46/95/56/193469556.db2.gz YRKOXYHJHNEPRS-UHFFFAOYSA-N 0 0 300.387 2.463 50 30 DEEARN C#CCNC(=O)[C@H](CCOC)Cc1cccc(Br)c1 ZINC000096420621 193631511 /nfs/dbraw/zinc/63/15/11/193631511.db2.gz LXKLDGJMKHYBPT-CYBMUJFWSA-N 0 0 324.218 2.394 50 30 DEEARN C=CCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000008776711 181585742 /nfs/dbraw/zinc/58/57/42/181585742.db2.gz HEXQZTJKVKERTC-UHFFFAOYSA-N 0 0 314.345 2.372 50 30 DEEARN C=CCNS(=O)(=O)c1cc(Br)c(C)cc1OC ZINC000016624770 182054067 /nfs/dbraw/zinc/05/40/67/182054067.db2.gz MZOCOFZEXOGEJF-UHFFFAOYSA-N 0 0 320.208 2.230 50 30 DEEARN CN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccccc1C#N ZINC000018156221 182095042 /nfs/dbraw/zinc/09/50/42/182095042.db2.gz NHKFXYCBYOGDNI-UHFFFAOYSA-N 0 0 324.336 2.324 50 30 DEEARN C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1ccc(C#N)[nH]1 ZINC000160043053 197381585 /nfs/dbraw/zinc/38/15/85/197381585.db2.gz VMWJAQZDFMAJRI-KPWVOAKYSA-N 0 0 315.398 2.457 50 30 DEEARN Cc1ccccc1NC(=O)[C@@H](C)Sc1ncc(C#N)c(N)n1 ZINC000022033798 182305385 /nfs/dbraw/zinc/30/53/85/182305385.db2.gz PSNBAFHXZLWHTF-SNVBAGLBSA-N 0 0 313.386 2.358 50 30 DEEARN N#Cc1ccccc1CSCCNC(=O)C1CCOCC1 ZINC000023298754 182356368 /nfs/dbraw/zinc/35/63/68/182356368.db2.gz CTZPUKGQLDEVRF-UHFFFAOYSA-N 0 0 304.415 2.334 50 30 DEEARN O=S(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F ZINC000097957399 193771306 /nfs/dbraw/zinc/77/13/06/193771306.db2.gz NBRBXBPASVPTCI-UHFFFAOYSA-N 0 0 310.162 2.399 50 30 DEEARN Cc1nn(C)c2ncc(NC(=O)COc3ccccc3C#N)cc12 ZINC000024032667 182372649 /nfs/dbraw/zinc/37/26/49/182372649.db2.gz OXBXWBNNYXKVNK-UHFFFAOYSA-N 0 0 321.340 2.166 50 30 DEEARN COC(=O)c1n[nH]c2ccc(NC(=O)c3cccc(C#N)c3)cc21 ZINC000025014027 182399074 /nfs/dbraw/zinc/39/90/74/182399074.db2.gz VZNVSCFSAJSLDX-UHFFFAOYSA-N 0 0 320.308 2.473 50 30 DEEARN CCOC(=O)N[C@@H](CNC(=O)c1ccc(C#N)cc1)CC(C)C ZINC000031705470 182620719 /nfs/dbraw/zinc/62/07/19/182620719.db2.gz WMGDXFXLSDKTPM-OAHLLOKOSA-N 0 0 317.389 2.449 50 30 DEEARN C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)[C@@H]1CCCO1 ZINC000044937345 183461160 /nfs/dbraw/zinc/46/11/60/183461160.db2.gz JMEQBCKFNOHZDL-RNCFNFMXSA-N 0 0 314.794 2.057 50 30 DEEARN CC[C@H](C)[C@H](NC(=O)[C@H](C)Oc1ccccc1C#N)C(=O)OC ZINC000106623719 194238381 /nfs/dbraw/zinc/23/83/81/194238381.db2.gz MSBNRGQQYKTCNX-HUBLWGQQSA-N 0 0 318.373 2.029 50 30 DEEARN C=C(C)COc1ccccc1C(=O)N1CC[C@H](C(=O)NCC)C1 ZINC000055090561 183963492 /nfs/dbraw/zinc/96/34/92/183963492.db2.gz YDIWLMCTNQLRBB-AWEZNQCLSA-N 0 0 316.401 2.240 50 30 DEEARN Cc1csc(=O)n1CCN(C)Cc1cc(C#N)ccc1F ZINC000058166786 184083111 /nfs/dbraw/zinc/08/31/11/184083111.db2.gz ABCGFKCLYSZDDK-UHFFFAOYSA-N 0 0 305.378 2.361 50 30 DEEARN C#Cc1cccc(NC(=O)CN(C)C(=O)C2(C#N)CCCC2)c1 ZINC000058216930 184089101 /nfs/dbraw/zinc/08/91/01/184089101.db2.gz SYWUNCRUQDOFHE-UHFFFAOYSA-N 0 0 309.369 2.149 50 30 DEEARN COc1ccccc1CNCC(=O)Nc1sccc1C#N ZINC000058123264 184077569 /nfs/dbraw/zinc/07/75/69/184077569.db2.gz LHXNNVKAOXUOGY-UHFFFAOYSA-N 0 0 301.371 2.357 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)COc1ccc([N+](=O)[O-])cc1F ZINC000058153676 184081694 /nfs/dbraw/zinc/08/16/94/184081694.db2.gz WRRJSGNZZXPKHD-CQSZACIVSA-N 0 0 309.297 2.167 50 30 DEEARN CC[C@H](O)CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1 ZINC000058324683 184105267 /nfs/dbraw/zinc/10/52/67/184105267.db2.gz DWTOLJMKXDBWST-INIZCTEOSA-N 0 0 315.417 2.216 50 30 DEEARN CN(CC(=O)OC(C)(C)C)C(=O)/C=C/c1cccc(C#N)c1 ZINC000058433718 184118419 /nfs/dbraw/zinc/11/84/19/184118419.db2.gz BUQNDUVUKNNJKL-CMDGGOBGSA-N 0 0 300.358 2.372 50 30 DEEARN O=C1Nc2ccccc2/C1=N/NC(=S)Nc1cccc(O)c1 ZINC000013126763 284929078 /nfs/dbraw/zinc/92/90/78/284929078.db2.gz ITLOQDIZJTUCPT-UHFFFAOYSA-N 0 0 312.354 2.035 50 30 DEEARN Cc1csc([C@@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1 ZINC000065474718 184351435 /nfs/dbraw/zinc/35/14/35/184351435.db2.gz GHAXWHAHVDDLKF-ZDUSSCGKSA-N 0 0 315.402 2.308 50 30 DEEARN CC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000065611599 184373648 /nfs/dbraw/zinc/37/36/48/184373648.db2.gz BFWILFVYRPFNER-BXUZGUMPSA-N 0 0 317.414 2.444 50 30 DEEARN C=C(C)CN(CC)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 ZINC000066240519 184398653 /nfs/dbraw/zinc/39/86/53/184398653.db2.gz MHPMODFFRVOHSN-UHFFFAOYSA-N 0 0 309.373 2.364 50 30 DEEARN N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)cc(F)c1 ZINC000069366848 184510015 /nfs/dbraw/zinc/51/00/15/184510015.db2.gz ZKGAQECEEAZEMU-UHFFFAOYSA-N 0 0 300.330 2.279 50 30 DEEARN O=C1c2ccccc2C(=O)C1=CNc1ncc([N+](=O)[O-])s1 ZINC000100944093 285019397 /nfs/dbraw/zinc/01/93/97/285019397.db2.gz XEMQPCABSZGIPG-UHFFFAOYSA-N 0 0 301.283 2.426 50 30 DEEARN C=CCCS(=O)(=O)NC[C@H](O)c1ccc(Cl)c(F)c1 ZINC000096485856 256556333 /nfs/dbraw/zinc/55/63/33/256556333.db2.gz IABFSROPZBFLHS-LBPRGKRZSA-N 0 0 307.774 2.008 50 30 DEEARN C=CCn1nnnc1SCc1nc2cc([N+](=O)[O-])ccc2o1 ZINC000096459444 256556996 /nfs/dbraw/zinc/55/69/96/256556996.db2.gz ZONVUZOIBKUDOG-UHFFFAOYSA-N 0 0 318.318 2.201 50 30 DEEARN C#CC(CC)(CC)NC(=O)COc1ccc(NC(C)=O)cc1 ZINC000008756008 257263510 /nfs/dbraw/zinc/26/35/10/257263510.db2.gz VBSRMZHHGMTBGL-UHFFFAOYSA-N 0 0 302.374 2.332 50 30 DEEARN COC(=O)c1ccccc1CN(C)C(=O)c1ccc(C#N)c(C)n1 ZINC000071914156 184903710 /nfs/dbraw/zinc/90/37/10/184903710.db2.gz PYTMELLQCIDIQX-UHFFFAOYSA-N 0 0 323.352 2.321 50 30 DEEARN CCO[C@@H]1C[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C ZINC000071915823 184903956 /nfs/dbraw/zinc/90/39/56/184903956.db2.gz IUISRNHKZROHKP-LSDHHAIUSA-N 0 0 322.430 2.181 50 30 DEEARN O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O ZINC000003095228 401721341 /nfs/dbraw/zinc/72/13/41/401721341.db2.gz HCOLIVYGXAABOJ-UHFFFAOYSA-N 0 0 307.349 2.287 50 30 DEEARN COc1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000003245316 401723010 /nfs/dbraw/zinc/72/30/10/401723010.db2.gz TXZSUZGEECYTNV-UHFFFAOYSA-N 0 0 310.309 2.362 50 30 DEEARN NC(=N[N+](=O)[O-])Nc1ccc(NC(=O)C2CCCCC2)cc1 ZINC000006863317 401733361 /nfs/dbraw/zinc/73/33/61/401733361.db2.gz UHPSCWWYFLJPAO-UHFFFAOYSA-N 0 0 305.338 2.124 50 30 DEEARN N#Cc1ccc(OCC(=O)c2ccc3c(c2)CCN3C=O)c(F)c1 ZINC000127488017 401737290 /nfs/dbraw/zinc/73/72/90/401737290.db2.gz YOKMWJGABSOSAG-UHFFFAOYSA-N 0 0 324.311 2.478 50 30 DEEARN Cc1nn(CCOc2ccccc2Cl)c(=O)c(C#N)c1C ZINC000007442230 401740462 /nfs/dbraw/zinc/74/04/62/401740462.db2.gz MGEAVEWEKUVNAH-UHFFFAOYSA-N 0 0 303.749 2.464 50 30 DEEARN CCCCCOC1CN(S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000075093728 401749256 /nfs/dbraw/zinc/74/92/56/401749256.db2.gz JTIXGIOPZLQFCK-UHFFFAOYSA-N 0 0 308.403 2.138 50 30 DEEARN COc1ccccc1NC(=S)[C@H](C#N)C(=O)N1CCCC1 ZINC000000143811 401688503 /nfs/dbraw/zinc/68/85/03/401688503.db2.gz OVPWKLMYCYBLFY-NSHDSACASA-N 0 0 303.387 2.197 50 30 DEEARN CCOC(=O)C(=NNc1ccc(Br)cc1)C(C)=O ZINC000000162365 401688610 /nfs/dbraw/zinc/68/86/10/401688610.db2.gz KENOUHIFJHVJQI-RVDMUPIBSA-N 0 0 313.151 2.369 50 30 DEEARN C#CCOc1cccc(NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000071888132 401692803 /nfs/dbraw/zinc/69/28/03/401692803.db2.gz UUMGGSWYQUIBJN-UHFFFAOYSA-N 0 0 307.309 2.121 50 30 DEEARN C#CCOc1cccc(NC(=O)[C@H](C(C)C)N2CCCC2=O)c1 ZINC000071888138 401692815 /nfs/dbraw/zinc/69/28/15/401692815.db2.gz FXJFLXUMSGQDRT-KRWDZBQOSA-N 0 0 314.385 2.284 50 30 DEEARN C=CCn1c(SCC(=O)OCC)nc2ccccc2c1=O ZINC000000363175 401695419 /nfs/dbraw/zinc/69/54/19/401695419.db2.gz IFCVSVDGRWFNTE-UHFFFAOYSA-N 0 0 304.371 2.238 50 30 DEEARN Nc1nnnn1/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000000368122 401695823 /nfs/dbraw/zinc/69/58/23/401695823.db2.gz ARKLOIABDGGEEM-OMCISZLKSA-N 0 0 306.688 2.190 50 30 DEEARN O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccccc1O ZINC000000492768 401699470 /nfs/dbraw/zinc/69/94/70/401699470.db2.gz ABQKFEZTCBUIFN-DJKKODMXSA-N 0 0 304.309 2.466 50 30 DEEARN N#C[C@H](NC(=O)c1[nH]ncc1Br)c1ccccc1F ZINC000072293490 401707355 /nfs/dbraw/zinc/70/73/55/401707355.db2.gz OUPSJHNJRZHRFL-JTQLQIEISA-N 0 0 323.125 2.306 50 30 DEEARN C=CCCO[C@H](C)C(=O)NCc1ccccc1N(C)CCOC ZINC000072293381 401707471 /nfs/dbraw/zinc/70/74/71/401707471.db2.gz VOKJDANWZZDOAA-OAHLLOKOSA-N 0 0 320.433 2.367 50 30 DEEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 ZINC000002293193 401713038 /nfs/dbraw/zinc/71/30/38/401713038.db2.gz VWZCWCMHOHSRLQ-ZDUSSCGKSA-N 0 0 321.384 2.139 50 30 DEEARN COCCNC(=S)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000013521100 401801012 /nfs/dbraw/zinc/80/10/12/401801012.db2.gz IBKFAZQWRUNGAQ-UHFFFAOYSA-N 0 0 313.854 2.394 50 30 DEEARN NC(=NS(=O)(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000013661301 401802010 /nfs/dbraw/zinc/80/20/10/401802010.db2.gz DIMKDCIIYCUACE-UHFFFAOYSA-N 0 0 300.792 2.496 50 30 DEEARN CC(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000013686028 401802601 /nfs/dbraw/zinc/80/26/01/401802601.db2.gz VVUBDOYIKDJQIW-UHFFFAOYSA-N 0 0 321.446 2.227 50 30 DEEARN CONC=NC(=O)c1c(OC)ccnc1Oc1ccc(F)cc1 ZINC000013858370 401804925 /nfs/dbraw/zinc/80/49/25/401804925.db2.gz KMESXTKSXCJSDL-UHFFFAOYSA-N 0 0 319.292 2.341 50 30 DEEARN Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1CC(F)(F)F ZINC000014110416 401807078 /nfs/dbraw/zinc/80/70/78/401807078.db2.gz ABGPCAXMEQEDLE-UHFFFAOYSA-N 0 0 311.267 2.013 50 30 DEEARN N#CCC(=O)Nc1ccc(C(=O)NCCOc2ccccc2)cc1 ZINC000008920853 401757738 /nfs/dbraw/zinc/75/77/38/401757738.db2.gz OFRQQDFMUSFPGA-UHFFFAOYSA-N 0 0 323.352 2.348 50 30 DEEARN C=CCNC(=O)CSc1nc2ccsc2c(=O)n1CC=C ZINC000011270690 401773578 /nfs/dbraw/zinc/77/35/78/401773578.db2.gz ABBBXCDINOINAL-UHFFFAOYSA-N 0 0 321.427 2.038 50 30 DEEARN Cc1nc(CN2CCN(c3ccc(Cl)cc3C#N)CC2)no1 ZINC000076063081 401779679 /nfs/dbraw/zinc/77/96/79/401779679.db2.gz NLXOJEFBKFLDNH-UHFFFAOYSA-N 0 0 317.780 2.225 50 30 DEEARN N#Cc1ccc(OCC(=O)NCc2nc3ccccc3[nH]2)cc1 ZINC000012567279 401788480 /nfs/dbraw/zinc/78/84/80/401788480.db2.gz NXANJIHBIJACFB-UHFFFAOYSA-N 0 0 306.325 2.130 50 30 DEEARN C[C@@H]1CN(CCOCCOc2ccccc2C#N)C[C@H](C)O1 ZINC000016488493 401819544 /nfs/dbraw/zinc/81/95/44/401819544.db2.gz JCQKHYUDESUQGK-GASCZTMLSA-N 0 0 304.390 2.063 50 30 DEEARN C[C@H]1C2C(=O)C[C@@H](c3cccs3)CC2=Nc2nc(N)nn21 ZINC000018197849 401821612 /nfs/dbraw/zinc/82/16/12/401821612.db2.gz HBNCTPAQPJPAGQ-YUMQZZPRSA-N 0 0 301.375 2.309 50 30 DEEARN CC(=O)Nc1nc(C(=O)N[C@H](C)c2ccc(C#N)cc2)cs1 ZINC000031432625 401871158 /nfs/dbraw/zinc/87/11/58/401871158.db2.gz JNUODBWKYJROCD-SECBINFHSA-N 0 0 314.370 2.464 50 30 DEEARN CC1(C)O[C@H]2O[C@H]3[C@H](O[C@H](c4ccccc4)O[C@H]3CC#N)[C@H]2O1 ZINC000025664583 401836051 /nfs/dbraw/zinc/83/60/51/401836051.db2.gz AKVJFRRZWDGACU-LFTMDZKFSA-N 0 0 317.341 2.259 50 30 DEEARN Cc1nn(CC(=O)c2c[nH]c3ccccc32)c(=O)c(C#N)c1C ZINC000026717157 401841678 /nfs/dbraw/zinc/84/16/78/401841678.db2.gz ASWPHHWBLKZIKH-UHFFFAOYSA-N 0 0 306.325 2.096 50 30 DEEARN N#Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 ZINC000028707498 401853189 /nfs/dbraw/zinc/85/31/89/401853189.db2.gz PBAULSJSKFFMNK-UHFFFAOYSA-N 0 0 322.368 2.004 50 30 DEEARN C#CCOc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1 ZINC000078712949 401863274 /nfs/dbraw/zinc/86/32/74/401863274.db2.gz HGHTWWXLHPWOPC-UHFFFAOYSA-N 0 0 304.346 2.162 50 30 DEEARN C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)N1C[C@@H](C)O[C@@H](C)C1 ZINC000031663899 401873092 /nfs/dbraw/zinc/87/30/92/401873092.db2.gz KHKGZFCAQZUPGU-MELADBBJSA-N 0 0 316.405 2.177 50 30 DEEARN N#Cc1ccc(F)c(CNc2cccc(C(=O)NCCO)c2)c1 ZINC000079016924 401868607 /nfs/dbraw/zinc/86/86/07/401868607.db2.gz MACCUNZUDFIACK-UHFFFAOYSA-N 0 0 313.332 2.032 50 30 DEEARN Cc1ccc(Br)cc1C(=O)N1CCOC[C@@H]1C#N ZINC000078997470 401868937 /nfs/dbraw/zinc/86/89/37/401868937.db2.gz NIUHXRLFSWFQAO-NSHDSACASA-N 0 0 309.163 2.122 50 30 DEEARN C=CCN1C(=O)/C(=C\c2ccc(CC)cc2)C(=O)NC1=S ZINC000015012422 401815046 /nfs/dbraw/zinc/81/50/46/401815046.db2.gz OMNYJRIXNIQMQW-RAXLEYEMSA-N 0 0 300.383 2.062 50 30 DEEARN C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000031736943 401873437 /nfs/dbraw/zinc/87/34/37/401873437.db2.gz LBPCWCLRXBKTJZ-NSHDSACASA-N 0 0 321.336 2.380 50 30 DEEARN N#Cc1cc([N+](=O)[O-])cnc1NCCCOCC(F)(F)F ZINC000032829881 401884490 /nfs/dbraw/zinc/88/44/90/401884490.db2.gz QVJHDEJYJVSPKM-UHFFFAOYSA-N 0 0 304.228 2.242 50 30 DEEARN C=CCN(C(=O)CC)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C ZINC000036004239 401901258 /nfs/dbraw/zinc/90/12/58/401901258.db2.gz QNDAUSRIIRTJRU-LBPRGKRZSA-N 0 0 320.389 2.414 50 30 DEEARN CN1CCO[C@H](C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)C1 ZINC000085517889 401917449 /nfs/dbraw/zinc/91/74/49/401917449.db2.gz KFSOBCBRBWFDNC-NSHDSACASA-N 0 0 321.768 2.044 50 30 DEEARN N#Cc1ccnc(N2CCN(c3ncnc4sccc43)CC2)c1 ZINC000044907181 401950709 /nfs/dbraw/zinc/95/07/09/401950709.db2.gz XRSJPDHUHBMHKG-UHFFFAOYSA-N 0 0 322.397 2.285 50 30 DEEARN C[C@@H](C#N)CNS(=O)(=O)Cc1ccc(Br)cc1 ZINC000089901319 401972034 /nfs/dbraw/zinc/97/20/34/401972034.db2.gz VPXSNTUDBXOCIU-VIFPVBQESA-N 0 0 317.208 2.028 50 30 DEEARN C[C@H](C#N)CNS(=O)(=O)Cc1ccc(Br)cc1 ZINC000089901314 401972264 /nfs/dbraw/zinc/97/22/64/401972264.db2.gz VPXSNTUDBXOCIU-SECBINFHSA-N 0 0 317.208 2.028 50 30 DEEARN Cc1nc(C#N)c(C#N)n1Cc1nnc(Cc2ccccc2C)o1 ZINC000135482518 401941565 /nfs/dbraw/zinc/94/15/65/401941565.db2.gz JVONARKCDZZQEQ-UHFFFAOYSA-N 0 0 318.340 2.265 50 30 DEEARN COC(=O)[C@@H](c1cccc(C#N)c1)N1CCC[C@H](c2ncc[nH]2)C1 ZINC000095964362 402037093 /nfs/dbraw/zinc/03/70/93/402037093.db2.gz VMEJVALDIXOOLE-JKSUJKDBSA-N 0 0 324.384 2.375 50 30 DEEARN Cc1nnc(NCCOCCOc2ccccc2)c(C#N)c1C ZINC000052456845 402042317 /nfs/dbraw/zinc/04/23/17/402042317.db2.gz ZYKLUWCGNYNJBM-UHFFFAOYSA-N 0 0 312.373 2.473 50 30 DEEARN C#CCN1CCN(C[C@H]2CO[C@H](c3ccc(Cl)cc3)O2)CC1 ZINC000095992677 402044233 /nfs/dbraw/zinc/04/42/33/402044233.db2.gz QDRYXSBMYYDPNT-IRXDYDNUSA-N 0 0 320.820 2.005 50 30 DEEARN C#CCN(CC#C)Cc1nnc(C(=O)Nc2ccc(C)cc2)s1 ZINC000096002295 402045582 /nfs/dbraw/zinc/04/55/82/402045582.db2.gz XTRAUMCEZOVZTM-UHFFFAOYSA-N 0 0 324.409 2.167 50 30 DEEARN C=C(C)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 ZINC000053065938 402050377 /nfs/dbraw/zinc/05/03/77/402050377.db2.gz TWMYMTDSJQJTLF-CQSZACIVSA-N 0 0 313.401 2.480 50 30 DEEARN C=CC[C@]1(CO)CCCN(C(=O)COc2cccc(F)c2)C1 ZINC000092028625 402000061 /nfs/dbraw/zinc/00/00/61/402000061.db2.gz DBHUCJRYPZXKCI-KRWDZBQOSA-N 0 0 307.365 2.382 50 30 DEEARN C#CCNC(=O)N[C@@H](COC)c1cccc(C(F)(F)F)c1 ZINC000096411523 402080135 /nfs/dbraw/zinc/08/01/35/402080135.db2.gz NXUUZZXEQSCLHD-LBPRGKRZSA-N 0 0 300.280 2.325 50 30 DEEARN CCC[C@H](C#N)NC(=O)c1cccc(OCC(F)(F)F)n1 ZINC000096416962 402081480 /nfs/dbraw/zinc/08/14/80/402081480.db2.gz PJEVTTIDESUZHV-SECBINFHSA-N 0 0 301.268 2.445 50 30 DEEARN N#CC1(C(=O)N2CCn3c(nnc3-c3ccccc3)C2)CCCC1 ZINC000096441213 402087990 /nfs/dbraw/zinc/08/79/90/402087990.db2.gz JFYMFYLAVQQTKK-UHFFFAOYSA-N 0 0 321.384 2.371 50 30 DEEARN Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NCC1CCN(CC#N)CC1 ZINC000096449617 402089673 /nfs/dbraw/zinc/08/96/73/402089673.db2.gz QXWFDBXOODDBPD-ROUUACIJSA-N 0 0 311.429 2.450 50 30 DEEARN Cc1cccnc1CN[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N ZINC000096499751 402097170 /nfs/dbraw/zinc/09/71/70/402097170.db2.gz BPNPWNNGQDUUNQ-ZFWWWQNUSA-N 0 0 316.405 2.239 50 30 DEEARN C#CCN(C(=O)c1ccnc(O[C@@H]2CCOC2)c1)C1CCCC1 ZINC000097110713 402108550 /nfs/dbraw/zinc/10/85/50/402108550.db2.gz PAMKJJWWVWNIGK-MRXNPFEDSA-N 0 0 314.385 2.267 50 30 DEEARN COc1cccc(Cl)c1CC(=O)N[C@@]1(C#N)CCSC1 ZINC000097142326 402110722 /nfs/dbraw/zinc/11/07/22/402110722.db2.gz LDQTZEGRHVBVPK-CQSZACIVSA-N 0 0 310.806 2.407 50 30 DEEARN CC(=O)C(C(=O)c1ccccc1)=C(N)NC(=O)c1ccccc1 ZINC000100400718 402141289 /nfs/dbraw/zinc/14/12/89/402141289.db2.gz ROQYOTHSLQNQSG-BMRADRMJSA-N 0 0 308.337 2.059 50 30 DEEARN C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319562 402140840 /nfs/dbraw/zinc/14/08/40/402140840.db2.gz MSNWHIVXIUIVPC-GXZKMCQRSA-N 0 0 323.389 2.319 50 30 biogenic,in-vitro DEEARN CNC(=O)[C@@H](C#N)C(=O)CCc1nc(C)c(-c2ccccc2)o1 ZINC000102762958 402171951 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C=CCN(Cc1ccccc1OC)S(=O)(=O)N1CCCC1 ZINC000952961101 792806357 /nfs/dbraw/zinc/80/63/57/792806357.db2.gz KGZSMTOWEDNRBL-UHFFFAOYSA-N 0 0 310.419 2.024 50 30 DEEARN COC(=O)[C@@H](NC[C@@H]1Cc2ccccc2O1)c1cccc(C#N)c1 ZINC000083030132 185211620 /nfs/dbraw/zinc/21/16/20/185211620.db2.gz IPWCLJXYCTUCPE-WMZOPIPTSA-N 0 0 322.364 2.366 50 30 DEEARN C[C@H](O)CNC(=O)c1cccc(OCc2cccc(C#N)c2)c1 ZINC000092315301 185311973 /nfs/dbraw/zinc/31/19/73/185311973.db2.gz FUJCGZVJVKWULT-ZDUSSCGKSA-N 0 0 310.353 2.248 50 30 DEEARN C[C@H](C1CC1)N(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1N ZINC000095407918 185356372 /nfs/dbraw/zinc/35/63/72/185356372.db2.gz DGNOXAPLCDRVLL-SNVBAGLBSA-N 0 0 302.334 2.331 50 30 DEEARN COc1ccccc1OC[C@@H](C)NC(=O)c1cc(C#N)cn1C ZINC000095409147 185356985 /nfs/dbraw/zinc/35/69/85/185356985.db2.gz BYWPPPKIANJQNT-GFCCVEGCSA-N 0 0 313.357 2.103 50 30 DEEARN N#Cc1nccnc1NC[C@@H](CO)Cc1ccccc1Cl ZINC000078513747 539367852 /nfs/dbraw/zinc/36/78/52/539367852.db2.gz ZATQETXKCFOUMV-NSHDSACASA-N 0 0 302.765 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C=CCn1c(CNC(=O)c2ccc(OC)cc2)n[nH]c1=S ZINC000005910732 181295815 /nfs/dbraw/zinc/29/58/15/181295815.db2.gz OBFQPESMKFOTCI-UHFFFAOYSA-N 0 0 304.375 2.065 50 30 DEEARN NC(=S)NNC1=Nc2c(ccc3c4ccccc4oc32)C1=O ZINC000004579259 283397129 /nfs/dbraw/zinc/39/71/29/283397129.db2.gz ZBWSNYNKFRPAKD-UHFFFAOYSA-N 0 0 310.338 2.341 50 30 DEEARN Cc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1scc(C)c1C#N ZINC000239475419 202452793 /nfs/dbraw/zinc/45/27/93/202452793.db2.gz AOCBMPWCXBZQHT-NSHDSACASA-N 0 0 316.390 2.485 50 30 DEEARN CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000006510000 181348099 /nfs/dbraw/zinc/34/80/99/181348099.db2.gz BWNFGLXEIXFDAF-UHFFFAOYSA-N 0 0 315.354 2.317 50 30 DEEARN CS(=O)(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000006542424 181352378 /nfs/dbraw/zinc/35/23/78/181352378.db2.gz FKGYAPGXJAZGAY-UHFFFAOYSA-N 0 0 300.339 2.214 50 30 DEEARN CCCOC(=O)c1ccc(N=NC(C(C)=O)C(=O)OCC)cc1 ZINC000006636227 181363106 /nfs/dbraw/zinc/36/31/06/181363106.db2.gz GIEMJTNNXUYDHY-NBVRZTHBSA-N 0 0 320.345 2.173 50 30 DEEARN Nn1cnnc1N=NCc1ccc(OCc2ccccc2)cc1 ZINC000006667652 181367986 /nfs/dbraw/zinc/36/79/86/181367986.db2.gz GVTJHAYOMLLZAB-VCHYOVAHSA-N 0 0 308.345 2.017 50 30 DEEARN C=CC[C@]1(CO)CCCN(C(=O)CCCn2ccnc2C)C1 ZINC000091602808 193079013 /nfs/dbraw/zinc/07/90/13/193079013.db2.gz LPAINGRGAQTBPP-KRWDZBQOSA-N 0 0 305.422 2.149 50 30 DEEARN Cc1ccc(C#N)c(N2CC[C@]3(C2)CCCN(CC2CC2)C3=O)n1 ZINC000092001693 193139500 /nfs/dbraw/zinc/13/95/00/193139500.db2.gz WPELVXUBNLOXPT-IBGZPJMESA-N 0 0 324.428 2.491 50 30 DEEARN C[C@H](Sc1ncc(C#N)c(N)n1)c1nc2ccccc2c(=O)[nH]1 ZINC000012557864 181776532 /nfs/dbraw/zinc/77/65/32/181776532.db2.gz LJGCRGBFGLFQPP-QMMMGPOBSA-N 0 0 324.369 2.020 50 30 DEEARN Cc1ccc(OCC(=O)Nc2ccccc2C#N)c([N+](=O)[O-])n1 ZINC000012635801 181785015 /nfs/dbraw/zinc/78/50/15/181785015.db2.gz JUHTXSKYXFRMBE-UHFFFAOYSA-N 0 0 312.285 2.187 50 30 DEEARN COc1cc([N+](=O)[O-])ccc1NC(=N)Nc1nc(C)cc(C)n1 ZINC000019790927 182148994 /nfs/dbraw/zinc/14/89/94/182148994.db2.gz PBQPBKQXIOQFIV-UHFFFAOYSA-N 0 0 316.321 2.069 50 30 DEEARN N#Cc1cc(C#N)c(SC[C@H]2COc3ccccc3O2)nc1N ZINC000020533742 182227734 /nfs/dbraw/zinc/22/77/34/182227734.db2.gz IUTQDCRBNOQCFP-GFCCVEGCSA-N 0 0 324.365 2.339 50 30 DEEARN C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(Cl)cc1Cl ZINC000021914426 182297943 /nfs/dbraw/zinc/29/79/43/182297943.db2.gz MMZQZBQIIVSREG-MRVPVSSYSA-N 0 0 324.171 2.334 50 30 DEEARN Cc1nnc(NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C ZINC000024055799 182374434 /nfs/dbraw/zinc/37/44/34/182374434.db2.gz QIZZWEAMFWZZHJ-VXGBXAGGSA-N 0 0 317.437 2.265 50 30 DEEARN Cn1cc(N2CCC[C@@H](NC(=O)Nc3cccc(C#N)c3)C2)cn1 ZINC000098014219 193773967 /nfs/dbraw/zinc/77/39/67/193773967.db2.gz JVPRARACLVMGCA-OAHLLOKOSA-N 0 0 324.388 2.082 50 30 DEEARN CN1C(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2C1=O ZINC000024721990 182389047 /nfs/dbraw/zinc/38/90/47/182389047.db2.gz AXUCBXRQTWAFFN-UHFFFAOYSA-N 0 0 320.304 2.141 50 30 DEEARN C=CCN(CC=C)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 ZINC000040165645 183042658 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/nfs/dbraw/zinc/09/56/83/184095683.db2.gz IHGOBNWQBGDCIR-UHFFFAOYSA-N 0 0 302.374 2.040 50 30 DEEARN COCc1cccc(NC(=O)CN(C)c2ccc(C#N)cn2)c1 ZINC000058282710 184099757 /nfs/dbraw/zinc/09/97/57/184099757.db2.gz PEJDEJRSGDSMOL-UHFFFAOYSA-N 0 0 310.357 2.175 50 30 DEEARN Cc1nnc(NCCC(=O)NCc2ccccc2)c(C#N)c1C ZINC000058291854 184101187 /nfs/dbraw/zinc/10/11/87/184101187.db2.gz LBFDASPQBUJWSV-UHFFFAOYSA-N 0 0 309.373 2.084 50 30 DEEARN CC(C)S(=O)(=O)c1ccccc1C(=O)N(C)C[C@H](C)C#N ZINC000058308911 184103752 /nfs/dbraw/zinc/10/37/52/184103752.db2.gz ZFXLSHASSHBVAY-GFCCVEGCSA-N 0 0 308.403 2.100 50 30 DEEARN CC(C)(O)C#Cc1cccc(C(=O)NCCc2ccccn2)c1 ZINC000065381887 184332148 /nfs/dbraw/zinc/33/21/48/184332148.db2.gz UBNQHABHVILPQM-UHFFFAOYSA-N 0 0 308.381 2.177 50 30 DEEARN Cc1ncc2c(c1C#N)CCN(Cc1nc(-c3ccco3)no1)C2 ZINC000065421046 184341881 /nfs/dbraw/zinc/34/18/81/184341881.db2.gz NDZZVNHOKBDJBG-UHFFFAOYSA-N 0 0 321.340 2.463 50 30 DEEARN C=CCN(CC(F)(F)F)C(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000065523117 184359163 /nfs/dbraw/zinc/35/91/63/184359163.db2.gz BZCPQDOFVYNVNI-UHFFFAOYSA-N 0 0 321.320 2.281 50 30 DEEARN CNS(=O)(=O)c1ccc(CNc2ccc(C#N)cc2F)cc1 ZINC000065577798 184367990 /nfs/dbraw/zinc/36/79/90/184367990.db2.gz JOHPHFMDUBOFBN-UHFFFAOYSA-N 0 0 319.361 2.218 50 30 DEEARN N#CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(F)c1 ZINC000065624515 184375605 /nfs/dbraw/zinc/37/56/05/184375605.db2.gz HKZFSBMYGPGHKS-UHFFFAOYSA-N 0 0 300.330 2.279 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)c1ccccc1S(=O)(=O)CC ZINC000069560548 184525747 /nfs/dbraw/zinc/52/57/47/184525747.db2.gz ZDISBVKWWSPECO-GFCCVEGCSA-N 0 0 308.403 2.102 50 30 DEEARN CS(=O)(=O)C[C@H](NCc1ccc(C#N)o1)c1ccccc1 ZINC000154994719 197011314 /nfs/dbraw/zinc/01/13/14/197011314.db2.gz LZLQMUHFOPPCEP-HNNXBMFYSA-N 0 0 304.371 2.027 50 30 DEEARN C#CCOc1ccc(NC(=O)NCc2cccc(N(C)C)n2)cc1 ZINC000096485760 256557153 /nfs/dbraw/zinc/55/71/53/256557153.db2.gz FZJYJKOQDAOQGM-UHFFFAOYSA-N 0 0 324.384 2.481 50 30 DEEARN C=CCN(CC=C)C(=O)Cn1cnc2c3ccccc3oc2c1=O ZINC000006850575 257265999 /nfs/dbraw/zinc/26/59/99/257265999.db2.gz CCSOWRIEYAZDFQ-UHFFFAOYSA-N 0 0 323.352 2.343 50 30 DEEARN COc1cccc(NC(=O)CON=C(N)c2cccs2)c1 ZINC000050512550 533604913 /nfs/dbraw/zinc/60/49/13/533604913.db2.gz KHSCWAQTLZKIJM-UHFFFAOYSA-N 0 0 305.359 2.032 50 30 DEEARN Cc1cc(C)n(CC(=O)Nc2ccc(F)cc2F)c(=O)c1C#N ZINC000003029883 401720979 /nfs/dbraw/zinc/72/09/79/401720979.db2.gz RHTAMUUKFNZICV-UHFFFAOYSA-N 0 0 317.295 2.254 50 30 DEEARN C=CCNC(=O)CSc1nnc(-c2cccc(C)c2)n1C ZINC000003400315 401724116 /nfs/dbraw/zinc/72/41/16/401724116.db2.gz YNPLDXXLIYCZBL-UHFFFAOYSA-N 0 0 302.403 2.185 50 30 DEEARN C=CCNC(=O)CSc1nnc(-c2ccc(F)cc2)n1C ZINC000003519453 401725063 /nfs/dbraw/zinc/72/50/63/401725063.db2.gz SKSLCDIRBVWVDP-UHFFFAOYSA-N 0 0 306.366 2.016 50 30 DEEARN Cc1cc(O)ccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N ZINC000005009273 401728362 /nfs/dbraw/zinc/72/83/62/401728362.db2.gz OHBTXMYTFXYYAA-UHFFFAOYSA-N 0 0 320.352 2.294 50 30 DEEARN N#CCOc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccccc21 ZINC000005488117 401730068 /nfs/dbraw/zinc/73/00/68/401730068.db2.gz SYOHIWOFBBPWCX-SFHVURJKSA-N 0 0 322.320 2.002 50 30 DEEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccnc2)cc1 ZINC000007621219 401742120 /nfs/dbraw/zinc/74/21/20/401742120.db2.gz CZICGLKCOBXJJF-BJMVGYQFSA-N 0 0 316.382 2.228 50 30 DEEARN CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(C#N)cc1 ZINC000000070900 401687776 /nfs/dbraw/zinc/68/77/76/401687776.db2.gz BBEAKJMEISOCPX-CQSZACIVSA-N 0 0 309.329 2.002 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F ZINC000000237283 401691756 /nfs/dbraw/zinc/69/17/56/401691756.db2.gz DWKLFZQIVRMCLB-NHYWBVRUSA-N 0 0 319.332 2.289 50 30 DEEARN CC(C)[C@@H](C#N)N1CCN(c2ncnc3cc(F)ccc32)CC1 ZINC000071920546 401697310 /nfs/dbraw/zinc/69/73/10/401697310.db2.gz BHPJYUKOSHDZGF-MRXNPFEDSA-N 0 0 313.380 2.439 50 30 DEEARN COc1ccc(N(CC(=O)NCC#N)Cc2ccco2)cc1F ZINC000072292486 401707083 /nfs/dbraw/zinc/70/70/83/401707083.db2.gz FLHAQBGXMJDQAX-UHFFFAOYSA-N 0 0 317.320 2.074 50 30 DEEARN CCOC(=O)CCCc1ccc(/C(C)=N/NC(=S)NC)cc1 ZINC000013635247 401802325 /nfs/dbraw/zinc/80/23/25/401802325.db2.gz JDMKKOYOYDCFQV-LDADJPATSA-N 0 0 321.446 2.390 50 30 DEEARN CCc1nccn1[C@@H]1CCCN(C(=O)c2ccc(C#N)c(C)n2)C1 ZINC000075131020 401751212 /nfs/dbraw/zinc/75/12/12/401751212.db2.gz XDNYJCOHTIBJEP-OAHLLOKOSA-N 0 0 323.400 2.498 50 30 DEEARN C#CCNC(=O)c1ccc(NCCCOCc2ccco2)nc1 ZINC000075137629 401751785 /nfs/dbraw/zinc/75/17/85/401751785.db2.gz QKLINVKCHZQGTJ-UHFFFAOYSA-N 0 0 313.357 2.056 50 30 DEEARN COc1ccc(C[C@](C)(O)CNC(=O)c2cccc(C#N)c2)cc1 ZINC000075155517 401752232 /nfs/dbraw/zinc/75/22/32/401752232.db2.gz ODDAWIAPCQZZNB-IBGZPJMESA-N 0 0 324.380 2.290 50 30 DEEARN Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)n1 ZINC000009368648 401762103 /nfs/dbraw/zinc/76/21/03/401762103.db2.gz YSSWEKUGVOVXBZ-QWHCGFSZSA-N 0 0 319.430 2.346 50 30 DEEARN C=CCNC(=O)c1ccc(C)c(NC(=O)C2=CSCCO2)c1 ZINC000009739741 401765519 /nfs/dbraw/zinc/76/55/19/401765519.db2.gz LSQBHTPCWSVLSE-UHFFFAOYSA-N 0 0 318.398 2.454 50 30 DEEARN Cc1nc(C)c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)[nH]1 ZINC000012888642 401793377 /nfs/dbraw/zinc/79/33/77/401793377.db2.gz WIUVMPQAUIYIIP-HWKANZROSA-N 0 0 312.325 2.054 50 30 DEEARN CCOc1cc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1O ZINC000013122235 401796608 /nfs/dbraw/zinc/79/66/08/401796608.db2.gz ZXXLRSQFNWNWLY-OAHLLOKOSA-N 0 0 314.345 2.260 50 30 DEEARN N#CCC[C@@H](C#N)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000018993350 401821716 /nfs/dbraw/zinc/82/17/16/401821716.db2.gz CEXLRRCDZBAHFH-AWEZNQCLSA-N 0 0 313.361 2.160 50 30 DEEARN N#Cc1ccc(OC2CN(C(=O)Cc3cccc(O)c3)C2)cc1 ZINC000130346968 401828110 /nfs/dbraw/zinc/82/81/10/401828110.db2.gz GZRVKACZTNSNLM-UHFFFAOYSA-N 0 0 308.337 2.096 50 30 DEEARN CCc1nn2c(nc(CNc3cccc(C#N)c3)cc2=O)s1 ZINC000030290036 401862271 /nfs/dbraw/zinc/86/22/71/401862271.db2.gz KYMHOAUSRDRNCF-UHFFFAOYSA-N 0 0 311.370 2.197 50 30 DEEARN N#Cc1cccnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000014787584 401813518 /nfs/dbraw/zinc/81/35/18/401813518.db2.gz 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/nfs/dbraw/zinc/03/23/98/402032398.db2.gz DQUSIGYRIJVSCA-GDBMZVCRSA-N 0 0 312.369 2.443 50 30 DEEARN CN(C)c1nccc(CN(C)C(=O)Nc2ccc(CC#N)cc2)n1 ZINC000095460840 402033289 /nfs/dbraw/zinc/03/32/89/402033289.db2.gz CLHLKHKMZWIWGT-UHFFFAOYSA-N 0 0 324.388 2.273 50 30 DEEARN C#CCOc1ccc(C(=O)NC[C@H](O)c2cccc(F)c2)cc1 ZINC000095962342 402037459 /nfs/dbraw/zinc/03/74/59/402037459.db2.gz KPVCBZYXZXSZLR-KRWDZBQOSA-N 0 0 313.328 2.301 50 30 DEEARN N#Cc1cccc(OCC(=O)Nc2n[nH]c(-c3ccccn3)n2)c1 ZINC000053528201 402057347 /nfs/dbraw/zinc/05/73/47/402057347.db2.gz QOBBNJBAAAADCI-UHFFFAOYSA-N 0 0 320.312 2.405 50 30 DEEARN COCCN(CCC#N)S(=O)(=O)/C=C\c1ccc(C)cc1 ZINC000096258902 402075406 /nfs/dbraw/zinc/07/54/06/402075406.db2.gz CIGRPZVOBVFZDP-JYRVWZFOSA-N 0 0 308.403 2.158 50 30 DEEARN COc1ccc(/C=C\C(=O)c2cnn(C)c2)c(OC)c1OC ZINC000096311121 402077305 /nfs/dbraw/zinc/07/73/05/402077305.db2.gz UPNIGZOPQSWCEP-ALCCZGGFSA-N 0 0 302.330 2.342 50 30 DEEARN Cc1nc(-c2nc[nH]n2)sc1C(=O)O[C@H]1CCCC[C@@H]1C#N ZINC000096409086 402079474 /nfs/dbraw/zinc/07/94/74/402079474.db2.gz YXHBIZVEGITGBL-ZJUUUORDSA-N 0 0 317.374 2.476 50 30 DEEARN CC(C)[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCS1 ZINC000096428757 402084659 /nfs/dbraw/zinc/08/46/59/402084659.db2.gz WWNSEHNJJVFPSS-HNNXBMFYSA-N 0 0 324.471 2.461 50 30 DEEARN C[C@@](C#N)(NC(=O)CNc1ccc2c(c1)C(=O)CCC2)C1CC1 ZINC000096455520 402091504 /nfs/dbraw/zinc/09/15/04/402091504.db2.gz RTHFFKKDERFLGC-SFHVURJKSA-N 0 0 311.385 2.426 50 30 DEEARN N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)cc1Cl ZINC000057578308 402095112 /nfs/dbraw/zinc/09/51/12/402095112.db2.gz OZXXOSAIGCYLDP-JTQLQIEISA-N 0 0 303.749 2.161 50 30 DEEARN C#CCN(CC1CC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1 ZINC000096501224 402097618 /nfs/dbraw/zinc/09/76/18/402097618.db2.gz QKRSOVHNNDIBMD-UHFFFAOYSA-N 0 0 318.320 2.134 50 30 DEEARN CCCN(CC#N)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000096503086 402097947 /nfs/dbraw/zinc/09/79/47/402097947.db2.gz JINKGDJEQZXISI-UHFFFAOYSA-N 0 0 322.217 2.500 50 30 DEEARN CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)C1(C#N)CCC1 ZINC000058418749 402100986 /nfs/dbraw/zinc/10/09/86/402100986.db2.gz BKTFQEIPEFPLFP-UHFFFAOYSA-N 0 0 323.400 2.074 50 30 DEEARN Cn1c(CNC(=O)C2(C#N)CCCCC2)nnc1C1CCC1 ZINC000097108949 402108382 /nfs/dbraw/zinc/10/83/82/402108382.db2.gz FSSZQHIVEJMJIG-UHFFFAOYSA-N 0 0 301.394 2.173 50 30 DEEARN CN(Cc1ccc(C#N)cc1)Cc1nc2ccccc2n(C)c1=O ZINC000097201426 402116734 /nfs/dbraw/zinc/11/67/34/402116734.db2.gz HPQYREFAWOWDNF-UHFFFAOYSA-N 0 0 318.380 2.437 50 30 DEEARN CNC(=O)CN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1 ZINC000097496962 402126250 /nfs/dbraw/zinc/12/62/50/402126250.db2.gz NTYNNOWDRWXPIM-UHFFFAOYSA-N 0 0 311.360 2.446 50 30 DEEARN CCCCNC(N)=C(C(=O)OCC)C(=O)c1ccc(OC)cc1 ZINC000100964529 402143359 /nfs/dbraw/zinc/14/33/59/402143359.db2.gz JHOJYLPTFNNCRJ-JQIJEIRASA-N 0 0 320.389 2.001 50 30 DEEARN Cn1cc(-c2c(C#N)c(N)nc3c2COc2ccccc2-3)cn1 ZINC000067954650 402180725 /nfs/dbraw/zinc/18/07/25/402180725.db2.gz WPHUSIQPKHRLJK-UHFFFAOYSA-N 0 0 303.325 2.495 50 30 DEEARN C[C@@H]1C[C@H]1c1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)o1 ZINC000067798116 402173281 /nfs/dbraw/zinc/17/32/81/402173281.db2.gz KPMJGJRCSFCQRG-IUODEOHRSA-N 0 0 324.384 2.422 50 30 DEEARN COC(=O)[C@H](NC(=O)CNc1ccc(C#N)cc1)c1ccccc1 ZINC000069570857 402231839 /nfs/dbraw/zinc/23/18/39/402231839.db2.gz BKCCYPIDYQBKOA-QGZVFWFLSA-N 0 0 323.352 2.001 50 30 DEEARN Cc1sc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)c(C#N)c1C ZINC000069569646 402231879 /nfs/dbraw/zinc/23/18/79/402231879.db2.gz UKTCTDUWPZODAA-JTQLQIEISA-N 0 0 303.387 2.186 50 30 DEEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H](n2ccnc2)C1 ZINC000069706704 402240882 /nfs/dbraw/zinc/24/08/82/402240882.db2.gz KFQINULDQKUUPO-GDBMZVCRSA-N 0 0 324.384 2.386 50 30 DEEARN Cc1nc(C(=O)N2CCCC[C@H]2Cn2cccn2)ccc1C#N ZINC000069968384 402253090 /nfs/dbraw/zinc/25/30/90/402253090.db2.gz VDRAFWXMGRZNLC-HNNXBMFYSA-N 0 0 309.373 2.153 50 30 DEEARN Cc1nnc([C@@H](C)N2CC[C@@H](CNc3ccc(C#N)cn3)C2)o1 ZINC000222201329 402306121 /nfs/dbraw/zinc/30/61/21/402306121.db2.gz HHHWMYWHVLHECF-RISCZKNCSA-N 0 0 312.377 2.140 50 30 DEEARN N#Cc1ccc(NC(=O)CN2CCO[C@@H]3CCC[C@H]32)cc1Cl ZINC000230082214 402347480 /nfs/dbraw/zinc/34/74/80/402347480.db2.gz IAWGSHYQDKAESH-HUUCEWRRSA-N 0 0 319.792 2.403 50 30 DEEARN C[C@@H]1CN(C[C@@H]2CCCN2c2ncccc2C#N)C[C@H](C)O1 ZINC000160493342 402348017 /nfs/dbraw/zinc/34/80/17/402348017.db2.gz SOWXSXGEIDOUSK-LZWOXQAQSA-N 0 0 300.406 2.031 50 30 DEEARN COCc1nc2n(n1)C[C@@H](Nc1c(F)cc(C#N)cc1F)CC2 ZINC000161365194 402384438 /nfs/dbraw/zinc/38/44/38/402384438.db2.gz DVLZVSHUBZYQQN-JTQLQIEISA-N 0 0 319.315 2.001 50 30 DEEARN CN(CC(=O)Nc1cc(F)cc(F)c1)c1ccc(C#N)nc1 ZINC000170604195 402506620 /nfs/dbraw/zinc/50/66/20/402506620.db2.gz DAGZXLJAULINFW-UHFFFAOYSA-N 0 0 302.284 2.306 50 30 DEEARN CNc1ccc(C#N)cc1NC(=O)CNC(=O)c1cccs1 ZINC000170619901 402507939 /nfs/dbraw/zinc/50/79/39/402507939.db2.gz KVRDZVSCQOCFRI-UHFFFAOYSA-N 0 0 314.370 2.030 50 30 DEEARN C=C(C)CS(=O)(=O)N(C)CC(=O)Nc1cccc(Cl)c1 ZINC000189530118 402543204 /nfs/dbraw/zinc/54/32/04/402543204.db2.gz HAQVYUNOUHGBPY-UHFFFAOYSA-N 0 0 316.810 2.116 50 30 DEEARN O=[N+]([O-])c1ccc(C=NN2C(=S)N=NC2c2ccncc2)o1 ZINC000252601700 402658953 /nfs/dbraw/zinc/65/89/53/402658953.db2.gz FBOXORKUMYCPJL-UHFFFAOYSA-N 0 0 316.302 2.012 50 30 DEEARN COc1ccc(C)cc1NN=C1C(N)=NN(c2ccccc2)C1=O ZINC000252598745 402659133 /nfs/dbraw/zinc/65/91/33/402659133.db2.gz DDAYNQISXDNCGI-UHFFFAOYSA-N 0 0 323.356 2.091 50 30 DEEARN Nc1nnnn1N=Cc1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000252590322 402659160 /nfs/dbraw/zinc/65/91/60/402659160.db2.gz ARKLOIABDGGEEM-UHFFFAOYSA-N 0 0 306.688 2.190 50 30 DEEARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=NNc1ccccn1 ZINC000252618154 402659526 /nfs/dbraw/zinc/65/95/26/402659526.db2.gz LELVMJILFANAJF-UHFFFAOYSA-N 0 0 311.301 2.091 50 30 DEEARN Cc1nc([C@H]2CN(c3c(F)cc(C#N)cc3F)CCO2)no1 ZINC000253426566 402665933 /nfs/dbraw/zinc/66/59/33/402665933.db2.gz TUOXQILUUUBQCU-GFCCVEGCSA-N 0 0 306.272 2.106 50 30 DEEARN Cc1nn(C)c(C)c1[C@H](NC(=O)c1csnn1)C(F)(F)F ZINC000331214425 403354128 /nfs/dbraw/zinc/35/41/28/403354128.db2.gz MZIHKZXRBAOIFM-VIFPVBQESA-N 0 0 319.312 2.497 50 30 DEEARN CO[C@H]1CCC[C@H](C(=O)N2CC(=O)Nc3ccc(C#N)cc32)C1 ZINC000332254665 403531143 /nfs/dbraw/zinc/53/11/43/403531143.db2.gz DFHXNKQCSBXSDE-STQMWFEESA-N 0 0 313.357 2.049 50 30 DEEARN CC(C)(C)OC(=O)C[C@H]1CCCCN1c1cc(C#N)cnn1 ZINC000585117909 405871061 /nfs/dbraw/zinc/87/10/61/405871061.db2.gz BCCDCUDBPCTSSV-CYBMUJFWSA-N 0 0 302.378 2.439 50 30 DEEARN C[C@H](CC#N)N(C)C(=O)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000132208035 196235353 /nfs/dbraw/zinc/23/53/53/196235353.db2.gz NMOMCCQDNNDLIM-SECBINFHSA-N 0 0 313.279 2.404 50 30 DEEARN N#Cc1ncccc1-c1cccc(C(=O)N2CCC[C@H]2CO)c1 ZINC000299782967 229437683 /nfs/dbraw/zinc/43/76/83/229437683.db2.gz XYBFQJUVZPSQGK-HNNXBMFYSA-N 0 0 307.353 2.217 50 30 DEEARN N#C[C@@H](C(=O)CCC(=O)c1ccccc1)C(=O)NC1CCCC1 ZINC000101372617 424846551 /nfs/dbraw/zinc/84/65/51/424846551.db2.gz CHGLXBWXHVYBAF-HNNXBMFYSA-N 0 0 312.369 2.417 50 30 DEEARN C=CCN(C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C1CCCC1 ZINC000102386611 424847690 /nfs/dbraw/zinc/84/76/90/424847690.db2.gz IEOIXWSEQKARQT-GJZGRUSLSA-N 0 0 318.417 2.119 50 30 DEEARN CC(C)(C)OC(=O)N1CC2(COC2)[C@](F)(C(=O)NC2CC2)C1 ZINC000328592640 277179812 /nfs/dbraw/zinc/17/98/12/277179812.db2.gz RISWUVFQVAVQIO-OAHLLOKOSA-N 0 0 314.357 2.081 50 30 DEEARN C=C(Br)CN1CCC2(CC1)[C@@H](O)C[C@@H]2OCC ZINC000096421792 277761420 /nfs/dbraw/zinc/76/14/20/277761420.db2.gz BHVMXQLFSRAWKK-RYUDHWBXSA-N 0 0 304.228 2.147 50 30 DEEARN O=C1CC(c2cccs2)CC(=O)C1=C1N[C@H]2CCCC[C@@H]2N1 ZINC000009287757 280248416 /nfs/dbraw/zinc/24/84/16/280248416.db2.gz ZYTFFIBJHUTQML-RYUDHWBXSA-N 0 0 316.426 2.479 50 30 DEEARN O=C1Nc2ccccc2[C@]1(O)[C@H]1CCc2ccccc2/C1=N\O ZINC000100353536 280304971 /nfs/dbraw/zinc/30/49/71/280304971.db2.gz PERULPAGJLYZOA-NRNZTOQDSA-N 0 0 308.337 2.267 50 30 DEEARN CN(C)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1 ZINC000008747614 289411283 /nfs/dbraw/zinc/41/12/83/289411283.db2.gz OFXOYFISJDPKGY-MRXNPFEDSA-N 0 0 309.373 2.366 50 30 DEEARN COc1ccc([C@H]2C(C(C)=O)=C(C)NC(=S)N2C(C)=O)cc1 ZINC000006604114 295246732 /nfs/dbraw/zinc/24/67/32/295246732.db2.gz JRKZOIGSTKYLDV-HNNXBMFYSA-N 0 0 318.398 2.336 50 30 DEEARN CC[C@@]1(C(=O)[O-])CCC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000534659656 334315565 /nfs/dbraw/zinc/31/55/65/334315565.db2.gz MANPATITJCWIQC-MRXNPFEDSA-N 0 0 307.415 2.169 50 30 DEEARN C=C[C@@](C)(CC)C(=O)NCCN1C(=O)c2ccccc2C1=O ZINC000097104356 337382284 /nfs/dbraw/zinc/38/22/84/337382284.db2.gz OXIYEHUWTSROQY-KRWDZBQOSA-N 0 0 300.358 2.001 50 30 DEEARN C#CCNC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1 ZINC000017797406 518285453 /nfs/dbraw/zinc/28/54/53/518285453.db2.gz ANQLFPMXJNQVHJ-UHFFFAOYSA-N 0 0 314.341 2.242 50 30 DEEARN C#CCOCC1CCN(C(=O)Cc2noc3ccccc32)CC1 ZINC000049028810 518298521 /nfs/dbraw/zinc/29/85/21/518298521.db2.gz JTMPRCSFPVSWLD-UHFFFAOYSA-N 0 0 312.369 2.259 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](CC)Oc2ccccc2C)CC1 ZINC000020572965 518863052 /nfs/dbraw/zinc/86/30/52/518863052.db2.gz JSKQIOSISREQNI-INIZCTEOSA-N 0 0 302.418 2.483 50 30 DEEARN C=CCc1cc(C)ccc1OCCOCCN1CCOCC1 ZINC000020118463 519130380 /nfs/dbraw/zinc/13/03/80/519130380.db2.gz CSSGKFKRDUAGIG-UHFFFAOYSA-N 0 0 305.418 2.451 50 30 DEEARN Cc1nc(N2CC[C@@H](CN3CCOCC3)C2)c(Cl)cc1C#N ZINC000292361063 534448506 /nfs/dbraw/zinc/44/85/06/534448506.db2.gz CQUOEZGBAUYYMX-ZDUSSCGKSA-N 0 0 320.824 2.074 50 30 DEEARN COc1ccc(C(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004682054 523769760 /nfs/dbraw/zinc/76/97/60/523769760.db2.gz VDPGXVGSGLVDFJ-UHFFFAOYSA-N 0 0 315.285 2.081 50 30 DEEARN N#Cc1cccc(-c2ccc(C(=O)NC[C@H]3CCOC3)cc2)n1 ZINC000426599801 534800035 /nfs/dbraw/zinc/80/00/35/534800035.db2.gz VCZIFUZGFPRIJH-CYBMUJFWSA-N 0 0 307.353 2.387 50 30 DEEARN Cc1cc(NC(=O)CSCc2ccncc2)n(CCC#N)n1 ZINC000058401319 525156044 /nfs/dbraw/zinc/15/60/44/525156044.db2.gz OBFWROHKHWLPFH-UHFFFAOYSA-N 0 0 315.402 2.372 50 30 DEEARN COc1cccc(CS(=O)(=O)N(CCC#N)CC2CC2)c1 ZINC000071910764 526064341 /nfs/dbraw/zinc/06/43/41/526064341.db2.gz VVYTWZJGPCCCIM-UHFFFAOYSA-N 0 0 308.403 2.151 50 30 DEEARN C[C@@H](C#N)CN(C)C(=O)[C@@H](c1ccccc1)N1CCSCC1 ZINC000058829313 526235546 /nfs/dbraw/zinc/23/55/46/526235546.db2.gz CDWUXAQWXVSRCK-GOEBONIOSA-N 0 0 317.458 2.395 50 30 DEEARN CC(C)(C)OC(=O)N1CC[C@H]([C@@H]2CCCN(C(=O)CC#N)C2)C1 ZINC000408520752 526422711 /nfs/dbraw/zinc/42/27/11/526422711.db2.gz VKAGKWNSCCWIKV-KGLIPLIRSA-N 0 0 321.421 2.396 50 30 DEEARN N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2ccccc21 ZINC000002841479 526446088 /nfs/dbraw/zinc/44/60/88/526446088.db2.gz HZBIEPXYVWEUHD-GOSISDBHSA-N 0 0 324.336 2.391 50 30 DEEARN N#C[C@@H](NC(=O)COC[C@H]1CCCO1)c1cccc(Cl)c1 ZINC000079095256 526494317 /nfs/dbraw/zinc/49/43/17/526494317.db2.gz QPRJZOWZGCLYTC-ZIAGYGMSSA-N 0 0 308.765 2.216 50 30 DEEARN C=C(C)COc1cc(CN2CCN(C(C)=O)CC2)ccc1OC ZINC000095982255 526658872 /nfs/dbraw/zinc/65/88/72/526658872.db2.gz RKUHMZPRJFGRIQ-UHFFFAOYSA-N 0 0 318.417 2.314 50 30 DEEARN CC(C)Cc1nnc(NC(=O)CN(C)[C@H]2CC[C@H](C#N)C2)s1 ZINC000330466427 528675579 /nfs/dbraw/zinc/67/55/79/528675579.db2.gz WTVXQJZSMJLJHR-RYUDHWBXSA-N 0 0 321.450 2.299 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)CN1c2ccccc2SCC1=O ZINC000056409739 535761834 /nfs/dbraw/zinc/76/18/34/535761834.db2.gz FUKMGIZJMKDXRJ-LBPRGKRZSA-N 0 0 317.414 2.133 50 30 DEEARN COC(=O)CN(CC#N)C(=O)/C=C(/C)c1cccc(Cl)c1 ZINC000096455728 684054149 /nfs/dbraw/zinc/05/41/49/684054149.db2.gz LPXODVKQOYWXHZ-FLIBITNWSA-N 0 0 306.749 2.268 50 30 DEEARN Cc1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)o1 ZINC000254489317 685197853 /nfs/dbraw/zinc/19/78/53/685197853.db2.gz SNNUINSHIJYIDG-UHFFFAOYSA-N 0 0 323.330 2.117 50 30 DEEARN C#C[C@@H](NC(=O)Nc1ccccc1CS(C)(=O)=O)C(C)(C)C ZINC000585119336 789709284 /nfs/dbraw/zinc/70/92/84/789709284.db2.gz CPPRBPBBZJVQQG-CQSZACIVSA-N 0 0 322.430 2.401 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@@H]2c2noc(C)n2)N=N1 ZINC000952880801 792794208 /nfs/dbraw/zinc/79/42/08/792794208.db2.gz 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N=C(NOC(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000018161675 182095137 /nfs/dbraw/zinc/09/51/37/182095137.db2.gz YTNIODYVNHTETN-UHFFFAOYSA-N 0 0 303.249 2.211 50 30 DEEARN C=CCn1c(COC)nnc1SCC(=O)Nc1ccccc1 ZINC000020227838 182199792 /nfs/dbraw/zinc/19/97/92/182199792.db2.gz BCLFYQDBJDZEPS-UHFFFAOYSA-N 0 0 318.402 2.341 50 30 DEEARN Cc1ccoc1C(=O)OCC(=O)Nc1oc(C)c(C)c1C#N ZINC000021531405 182279181 /nfs/dbraw/zinc/27/91/81/182279181.db2.gz IWMBTNYABSERQK-UHFFFAOYSA-N 0 0 302.286 2.465 50 30 DEEARN Cc1ccc(-c2csc(NC(=O)Cn3cnc(C#N)n3)n2)cc1 ZINC000021914133 182298189 /nfs/dbraw/zinc/29/81/89/182298189.db2.gz PCMYMBAASCNEKG-UHFFFAOYSA-N 0 0 324.369 2.220 50 30 DEEARN CC(C)C[C@@H](CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 ZINC000022611746 182327875 /nfs/dbraw/zinc/32/78/75/182327875.db2.gz XXWTXMBJWRWDJI-KRWDZBQOSA-N 0 0 315.417 2.035 50 30 DEEARN COCC(=O)Nc1cccc(CNC(=O)c2cccc(C#N)c2)c1 ZINC000029262359 182558430 /nfs/dbraw/zinc/55/84/30/182558430.db2.gz NVYRBQPYZBBAGE-UHFFFAOYSA-N 0 0 323.352 2.073 50 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C=CCn1c(=O)c2cc3c([nH]c-2nc1=S)CC(C)(C)OC3 ZINC000018285747 275749911 /nfs/dbraw/zinc/74/99/11/275749911.db2.gz YOBFUPULNWITEV-UHFFFAOYSA-N 0 0 303.387 2.118 50 30 DEEARN COc1nc2ccn(CC[C@H]3CCCOC3)c(=O)c2cc1C#N ZINC000067919805 277484063 /nfs/dbraw/zinc/48/40/63/277484063.db2.gz DHRKDIIHWMWADW-GFCCVEGCSA-N 0 0 313.357 2.093 50 30 DEEARN C[C@@H]1CN(C[C@H]2CCCN2c2ncccc2C#N)C[C@@H](C)O1 ZINC000195570844 278770235 /nfs/dbraw/zinc/77/02/35/278770235.db2.gz SOWXSXGEIDOUSK-IIAWOOMASA-N 0 0 300.406 2.031 50 30 DEEARN Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccccc1 ZINC000001391298 279397603 /nfs/dbraw/zinc/39/76/03/279397603.db2.gz UVCYMXSFJVZRJK-UHFFFAOYSA-N 0 0 315.276 2.143 50 30 DEEARN CN1c2ccccc2[C@@]2(C=C(N)OC3=C2C(=O)CC(C)(C)C3)C1=O ZINC000016741483 290321245 /nfs/dbraw/zinc/32/12/45/290321245.db2.gz JQRLTMYQUYGAOT-LJQANCHMSA-N 0 0 324.380 2.374 50 30 DEEARN O=C1CCCC2=Nc3ncnn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000000132911 304623689 /nfs/dbraw/zinc/62/36/89/304623689.db2.gz 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/nfs/dbraw/zinc/31/31/51/518313151.db2.gz NCUZHBFAQFINFH-QGZVFWFLSA-N 0 0 317.360 2.432 50 30 DEEARN C=C(C)CNC(=O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1 ZINC000012478924 518606327 /nfs/dbraw/zinc/60/63/27/518606327.db2.gz WFHTWJXPRYOEJR-HNNXBMFYSA-N 0 0 318.392 2.299 50 30 DEEARN C=CCN1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1 ZINC000020352441 518862550 /nfs/dbraw/zinc/86/25/50/518862550.db2.gz QLGJBLAIVQQOLR-UHFFFAOYSA-N 0 0 308.809 2.357 50 30 DEEARN C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(F)cc2F)CC1 ZINC000020311773 518864572 /nfs/dbraw/zinc/86/45/72/518864572.db2.gz JKXNEDCMODKRFR-LBPRGKRZSA-N 0 0 310.344 2.062 50 30 DEEARN C=CC[C@@]1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1 ZINC000091270627 519108331 /nfs/dbraw/zinc/10/83/31/519108331.db2.gz JKDIJDIIJACMCD-QGZVFWFLSA-N 0 0 305.422 2.163 50 30 DEEARN C=CC[C@@]1(CO)CCCN(C(=O)COCc2ccccc2)C1 ZINC000091270559 519108373 /nfs/dbraw/zinc/10/83/73/519108373.db2.gz GTXKZOBIMKJXRB-GOSISDBHSA-N 0 0 303.402 2.380 50 30 DEEARN C[C@H](CCOc1ccccc1)C(=O)NC1(C#N)CCOCC1 ZINC000073095425 524222246 /nfs/dbraw/zinc/22/22/46/524222246.db2.gz HUKGPCHCNHFECH-CQSZACIVSA-N 0 0 302.374 2.281 50 30 DEEARN Cc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1C ZINC000032575616 525516258 /nfs/dbraw/zinc/51/62/58/525516258.db2.gz IDOVJWXSECIIGP-SXGWCWSVSA-N 0 0 320.370 2.027 50 30 DEEARN Cc1c(C#N)cccc1NC(=O)N(CCOCCO)C(C)C ZINC000338423717 525548451 /nfs/dbraw/zinc/54/84/51/525548451.db2.gz NRIJLKBFXJYUMN-UHFFFAOYSA-N 0 0 305.378 2.118 50 30 DEEARN N#CC1(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)CCCC1 ZINC000065457841 526432854 /nfs/dbraw/zinc/43/28/54/526432854.db2.gz CVSKDACSVQHYCH-UHFFFAOYSA-N 0 0 318.808 2.468 50 30 DEEARN N#CCc1ncc(CSc2nnnn2-c2ccccc2)s1 ZINC000006229450 526486784 /nfs/dbraw/zinc/48/67/84/526486784.db2.gz CXZURANBDUQJBH-UHFFFAOYSA-N 0 0 314.399 2.477 50 30 DEEARN CC(C)C1N=NC(=S)N1CCNC(=O)[C@](C)(O)C1CCC1 ZINC000328596303 528459053 /nfs/dbraw/zinc/45/90/53/528459053.db2.gz FDUAOABLUSXIRS-CQSZACIVSA-N 0 0 312.439 2.198 50 30 DEEARN N#C[C@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)c1ccccc1F ZINC000078986310 622795891 /nfs/dbraw/zinc/79/58/91/622795891.db2.gz HFKSAICINGKDME-JCVNQNCUSA-N 0 0 323.327 2.319 50 30 DEEARN N#Cc1ccc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)nc1 ZINC000952993720 635222003 /nfs/dbraw/zinc/22/20/03/635222003.db2.gz JDSKZIGVHGLTBH-UHFFFAOYSA-N 0 0 320.356 2.245 50 30 DEEARN CCCCCOCC(=O)Nc1[nH]nc(Br)c1C#N ZINC000888099690 635549054 /nfs/dbraw/zinc/54/90/54/635549054.db2.gz KKMVLNVWJKLJIU-UHFFFAOYSA-N 0 0 315.171 2.189 50 30 DEEARN CCCCCCNC=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000101361814 638473630 /nfs/dbraw/zinc/47/36/30/638473630.db2.gz BSNODGMEJXQZST-NYHXXUGCSA-N 0 0 309.406 2.398 50 30 DEEARN Cc1nn(C)cc1C(=O)/C=C/c1ccc(-n2cncn2)c(F)c1 ZINC000044972481 646441094 /nfs/dbraw/zinc/44/10/94/646441094.db2.gz NQZFLPZJHHHVLM-GQCTYLIASA-N 0 0 311.320 2.344 50 30 DEEARN C=CCNC(=O)C(C#N)=C(O)C=Cc1cn(C)c2ccccc12 ZINC000101372509 647662737 /nfs/dbraw/zinc/66/27/37/647662737.db2.gz REKGGQIZIWAPTI-XVJNWHFHSA-N 0 0 307.353 2.203 50 30 DEEARN CCOC(=O)[C@]1(C#N)C2(CCCCCC2)[C@@]1(C#N)C(=O)OCC ZINC000000185507 683830447 /nfs/dbraw/zinc/83/04/47/683830447.db2.gz FPWCLLYWQSSIHM-IAGOWNOFSA-N 0 0 318.373 2.487 50 30 DEEARN C[C@H](ON=C(N)Cc1ccccc1)C(=O)N1CCc2ccccc21 ZINC000079862361 683975870 /nfs/dbraw/zinc/97/58/70/683975870.db2.gz QQASCAPOCMBWSF-AWEZNQCLSA-N 0 0 323.396 2.496 50 30 DEEARN COc1cc(/C=N\S(=O)(=O)c2ccccc2)cc(OC)c1O ZINC000084460158 684003686 /nfs/dbraw/zinc/00/36/86/684003686.db2.gz YYOLLYBPXIFCIA-YBEGLDIGSA-N 0 0 321.354 2.217 50 30 DEEARN COc1ccc(CCNC(C)=C2C(=O)C=C(C)OC2=O)cc1 ZINC000103034149 684057800 /nfs/dbraw/zinc/05/78/00/684057800.db2.gz UPESQLPOZUMOBH-FOWTUZBSSA-N 0 0 301.342 2.131 50 30 DEEARN COc1ccc(/C=C/C(=O)c2cc(CO)on2)c(OC)c1OC ZINC000864086830 686616538 /nfs/dbraw/zinc/61/65/38/686616538.db2.gz OWOROGWVWZAIJB-GQCTYLIASA-N 0 0 319.313 2.089 50 30 DEEARN CC[C@@H](CC#N)NC(=O)c1coc(Sc2ncccn2)n1 ZINC000585135616 790330622 /nfs/dbraw/zinc/33/06/22/790330622.db2.gz SSPMCBGDRMOOSS-VIFPVBQESA-N 0 0 303.347 2.038 50 30 DEEARN C[C@H](NC(=O)N1C[C@H](C)N(CC#N)[C@@H](C)C1)c1ccccc1 ZINC000585137644 790331121 /nfs/dbraw/zinc/33/11/21/790331121.db2.gz MBNKOKDJELITIH-KKUMJFAQSA-N 0 0 300.406 2.375 50 30 DEEARN Cc1nc(CNC=C2C(=O)Oc3ccccc3C2=O)cs1 ZINC000825317487 783626262 /nfs/dbraw/zinc/62/62/62/783626262.db2.gz BVOVIDMVFFIVSW-KPKJPENVSA-N 0 0 300.339 2.227 50 30 DEEARN C#CCCC1(CCC(=O)N2CCO[C@@H](C(F)(F)F)C2)N=N1 ZINC000952881495 792795711 /nfs/dbraw/zinc/79/57/11/792795711.db2.gz OSAHMHXONDPWPL-SNVBAGLBSA-N 0 0 303.284 2.132 50 30 DEEARN C#CCCC1(CCC(=O)Nc2cnn([C@@H]3CCOC3)c2C)N=N1 ZINC000952881543 792796455 /nfs/dbraw/zinc/79/64/55/792796455.db2.gz NRMLTHQQOUSUHX-CYBMUJFWSA-N 0 0 315.377 2.447 50 30 DEEARN CCCCc1nc(OCC(N)=O)c(C#N)c2c1COC(C)(C)C2 ZINC000095475772 185373111 /nfs/dbraw/zinc/37/31/11/185373111.db2.gz CBSVVIIGSGDBEM-UHFFFAOYSA-N 0 0 317.389 2.011 50 30 biogenic DEEARN COc1ccc(C(=O)/C=C/c2csnn2)cc1NC(C)=O ZINC000078979135 185138727 /nfs/dbraw/zinc/13/87/27/185138727.db2.gz BXKRUFZYTILQRQ-SNAWJCMRSA-N 0 0 303.343 2.401 50 30 DEEARN N#C[C@H]1COCCN1C(=O)Cc1c[nH]c2ccc(Cl)cc12 ZINC000078997512 185143489 /nfs/dbraw/zinc/14/34/89/185143489.db2.gz PYHQBKMDIYWEFM-LBPRGKRZSA-N 0 0 303.749 2.115 50 30 DEEARN C#CCNC(=O)c1ccc(NCc2c(C)cc(C)nc2OC)nc1 ZINC000079031146 185147559 /nfs/dbraw/zinc/14/75/59/185147559.db2.gz GKFTVPNSRBONOE-UHFFFAOYSA-N 0 0 324.384 2.077 50 30 DEEARN C=CCn1c(C)cc(C(=O)CN(C)[C@H](C)C(=O)OCC)c1C ZINC000079099615 185158441 /nfs/dbraw/zinc/15/84/41/185158441.db2.gz PPXRESMVYIKXIS-CQSZACIVSA-N 0 0 306.406 2.357 50 30 DEEARN C=C(Cl)COC(=O)/C(=C\c1ccccc1)n1nnnc1C ZINC000096806693 185388836 /nfs/dbraw/zinc/38/88/36/185388836.db2.gz VKRCIOHGFINENI-MDWZMJQESA-N 0 0 304.737 2.275 50 30 DEEARN CCc1cnc(NC(=O)N2CC[C@H](c3nc(C)no3)C2)s1 ZINC000328932067 529656310 /nfs/dbraw/zinc/65/63/10/529656310.db2.gz BKPWLQQMTOLLDJ-VIFPVBQESA-N 0 0 307.379 2.432 50 30 DEEARN C[C@@H](NC(=O)NCCn1cc(C#N)cn1)[C@@H](C)c1ccccc1 ZINC000095406222 185356052 /nfs/dbraw/zinc/35/60/52/185356052.db2.gz VMWNQCGKBKZXHF-ZIAGYGMSSA-N 0 0 311.389 2.246 50 30 DEEARN C[C@@H](C1CC1)N(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1N ZINC000095407917 185356443 /nfs/dbraw/zinc/35/64/43/185356443.db2.gz DGNOXAPLCDRVLL-JTQLQIEISA-N 0 0 302.334 2.331 50 30 DEEARN COc1ccccc1CN(CCO)C(=O)c1ccccc1C#N ZINC000095443510 185367172 /nfs/dbraw/zinc/36/71/72/185367172.db2.gz ORCJJUCSBPTXNP-UHFFFAOYSA-N 0 0 310.353 2.202 50 30 DEEARN Cc1noc(C)c1CN1CC[C@H](NC(=O)c2cccc(C#N)c2)C1 ZINC000169751685 539613460 /nfs/dbraw/zinc/61/34/60/539613460.db2.gz DIDQUUOOPWDURY-INIZCTEOSA-N 0 0 324.384 2.167 50 30 DEEARN Cn1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cn1 ZINC000024507472 282623679 /nfs/dbraw/zinc/62/36/79/282623679.db2.gz JDTQVZXGNJQVOC-UHFFFAOYSA-N 0 0 307.275 2.220 50 30 DEEARN CN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000000067240 282657348 /nfs/dbraw/zinc/65/73/48/282657348.db2.gz HEYCFWUXXQESRI-CQSZACIVSA-N 0 0 301.302 2.298 50 30 DEEARN CC(C)c1nc([C@H]2CCCN2C(=O)c2ccc(C#N)cn2)no1 ZINC000072299412 191114260 /nfs/dbraw/zinc/11/42/60/191114260.db2.gz FBIGOKKFQGFBHX-CYBMUJFWSA-N 0 0 311.345 2.437 50 30 DEEARN COc1cc(/C=N/c2ccc(C(N)=O)cc2)ccc1OC(C)=O ZINC000000288283 180748980 /nfs/dbraw/zinc/74/89/80/180748980.db2.gz PVECMWRYTRPWNQ-VXLYETTFSA-N 0 0 312.325 2.470 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(F)c1 ZINC000000381163 180771505 /nfs/dbraw/zinc/77/15/05/180771505.db2.gz MELKEBXQNSRHQZ-UKRRQHHQSA-N 0 0 319.332 2.289 50 30 DEEARN N=C(NN=Cc1ccc(F)cc1)NN=Cc1ccc(F)cc1 ZINC000002869993 180965144 /nfs/dbraw/zinc/96/51/44/180965144.db2.gz AOLFEVCPUHDWDH-LQGKIZFRSA-N 0 0 301.300 2.447 50 30 DEEARN CCn1cnnc1C1CCN(C(=O)C#Cc2ccccc2)CC1 ZINC000175141826 198433732 /nfs/dbraw/zinc/43/37/32/198433732.db2.gz GIBGURWCNTWIEH-UHFFFAOYSA-N 0 0 308.385 2.056 50 30 DEEARN N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccco1 ZINC000003293008 181001323 /nfs/dbraw/zinc/00/13/23/181001323.db2.gz WWGWQAMSKSJGRX-UHFFFAOYSA-N 0 0 314.370 2.105 50 30 DEEARN COc1cccc(NC(=O)COC(=O)c2cccc(C#N)c2)c1 ZINC000003509183 181028385 /nfs/dbraw/zinc/02/83/85/181028385.db2.gz ZBXXXVLOZLMYNM-UHFFFAOYSA-N 0 0 310.309 2.362 50 30 DEEARN C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1 ZINC000004306092 181094876 /nfs/dbraw/zinc/09/48/76/181094876.db2.gz AJXRRPSTIFDDMP-UHFFFAOYSA-N 0 0 316.321 2.317 50 30 DEEARN CN(C)/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O ZINC000004394579 181106376 /nfs/dbraw/zinc/10/63/76/181106376.db2.gz LPSYOBJCAFRXBU-VQHVLOKHSA-N 0 0 303.749 2.144 50 30 DEEARN Cc1nc(C)n([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 ZINC000072235207 354898945 /nfs/dbraw/zinc/89/89/45/354898945.db2.gz QNTVBPCEYRCDBU-INIZCTEOSA-N 0 0 309.373 2.244 50 30 DEEARN N#Cc1cc(NC(=O)c2cccnc2)ccc1N1CCC(O)CC1 ZINC000075180692 355072143 /nfs/dbraw/zinc/07/21/43/355072143.db2.gz DRMLEYKCTQGOOG-UHFFFAOYSA-N 0 0 322.368 2.167 50 30 DEEARN C#CCCN1CCN(C(=O)c2cccc(F)c2OCC)CC1 ZINC000076065892 355123584 /nfs/dbraw/zinc/12/35/84/355123584.db2.gz SYCUFLZTNRYSNG-UHFFFAOYSA-N 0 0 304.365 2.006 50 30 DEEARN CN(C)c1nc(CNC(=O)NCc2cccc(C#N)c2)cs1 ZINC000078987769 355288897 /nfs/dbraw/zinc/28/88/97/355288897.db2.gz RUXZLMBXBWJNFU-UHFFFAOYSA-N 0 0 315.402 2.080 50 30 DEEARN CCCc1nnc([C@H]2CN(Cc3ccccc3C#N)CCO2)[nH]1 ZINC000078893276 355283111 /nfs/dbraw/zinc/28/31/11/355283111.db2.gz NPLUIDIRZONIEN-OAHLLOKOSA-N 0 0 311.389 2.202 50 30 DEEARN C[C@H](C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1)n1cccc1 ZINC000097379019 355705232 /nfs/dbraw/zinc/70/52/32/355705232.db2.gz NWYVMWRMFGYLEU-AEFFLSMTSA-N 0 0 322.412 2.458 50 30 DEEARN Cc1ccc(S(=O)(=O)N(CC#N)c2ccccc2N)cc1 ZINC000230509685 356283730 /nfs/dbraw/zinc/28/37/30/356283730.db2.gz SYBNEOHEFSISSD-UHFFFAOYSA-N 0 0 301.371 2.296 50 30 DEEARN N#Cc1ccc(S(=O)(=O)CCN2CCc3ccccc32)cc1 ZINC000081512226 192275966 /nfs/dbraw/zinc/27/59/66/192275966.db2.gz BTTFOGPKQFFMPN-UHFFFAOYSA-N 0 0 312.394 2.395 50 30 DEEARN COC(=O)[C@]1(C)CCCN1C(=O)c1c(F)cc(C#N)cc1F ZINC000187639316 200138141 /nfs/dbraw/zinc/13/81/41/200138141.db2.gz MGXILEFVJCHYCX-HNNXBMFYSA-N 0 0 308.284 2.004 50 30 DEEARN CN1N=C(N)C(=NNc2c(Cl)cc(Cl)cc2Cl)C1=O ZINC000006056569 181309119 /nfs/dbraw/zinc/30/91/19/181309119.db2.gz HZDIWXQXVHJBAO-PXNMLYILSA-N 0 0 320.567 2.159 50 30 DEEARN Cn1cc(C#N)cc1C(=O)NCCN1CCCc2ccccc21 ZINC000610578738 361426381 /nfs/dbraw/zinc/42/63/81/361426381.db2.gz KRDRKRCQCLMDLP-UHFFFAOYSA-N 0 0 308.385 2.079 50 30 DEEARN N#Cc1ccccc1OCC(=O)NCCOc1ccccc1F ZINC000006559849 181355274 /nfs/dbraw/zinc/35/52/74/181355274.db2.gz CRZKHYNZAAHICJ-UHFFFAOYSA-N 0 0 314.316 2.271 50 30 DEEARN C=C(Br)CN[C@H](CS(C)(=O)=O)c1ccccc1 ZINC000096492374 193669719 /nfs/dbraw/zinc/66/97/19/193669719.db2.gz HFEIRWFCQNUZIS-GFCCVEGCSA-N 0 0 318.236 2.271 50 30 DEEARN N#CCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc32)cc1 ZINC000018829367 182102821 /nfs/dbraw/zinc/10/28/21/182102821.db2.gz UMZNVSPZGKSENI-UHFFFAOYSA-N 0 0 320.308 2.078 50 30 DEEARN CSc1nc(-c2ccc(C)cc2)c(C#N)c(N(C)CCO)n1 ZINC000019820701 182153850 /nfs/dbraw/zinc/15/38/50/182153850.db2.gz LDOGVAWIVSIUDU-UHFFFAOYSA-N 0 0 314.414 2.474 50 30 DEEARN N#Cc1ccc(F)c(CN2CCN(c3nccs3)CC2)c1 ZINC000021508213 182276699 /nfs/dbraw/zinc/27/66/99/182276699.db2.gz HOYCRZVBJCTLJF-UHFFFAOYSA-N 0 0 302.378 2.476 50 30 DEEARN C[C@@H]1CN(CC(=O)Nc2ccccc2SCC#N)C[C@@H](C)O1 ZINC000021762993 182288066 /nfs/dbraw/zinc/28/80/66/182288066.db2.gz MCDBLRUYZSIJHU-CHWSQXEVSA-N 0 0 319.430 2.350 50 30 DEEARN N#Cc1nc(C2CC2)oc1N1CCN(CCc2ccccn2)CC1 ZINC000029225079 182556865 /nfs/dbraw/zinc/55/68/65/182556865.db2.gz CPWGAKCQFCWPSS-UHFFFAOYSA-N 0 0 323.400 2.183 50 30 DEEARN C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@H](C)O1 ZINC000040527999 183093482 /nfs/dbraw/zinc/09/34/82/183093482.db2.gz ATOJYPXZQSWPJK-AOOOYVTPSA-N 0 0 314.794 2.010 50 30 DEEARN C#CCNC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1 ZINC000048326304 183644755 /nfs/dbraw/zinc/64/47/55/183644755.db2.gz XIBGFZCAFCQPOR-UHFFFAOYSA-N 0 0 319.426 2.139 50 30 DEEARN CC(C)CCC(=O)NCC(=O)OCc1cc(C#N)ccc1F ZINC000057916169 184062234 /nfs/dbraw/zinc/06/22/34/184062234.db2.gz DJCTVNVPKGIGAC-UHFFFAOYSA-N 0 0 306.337 2.293 50 30 DEEARN COc1cc(OC)c(OC)cc1/C=C/C(=O)N(C)C[C@H](C)C#N ZINC000058283162 184099740 /nfs/dbraw/zinc/09/97/40/184099740.db2.gz MUOHYOOOFFJCSD-NNNHXZLVSA-N 0 0 318.373 2.344 50 30 DEEARN Cc1cccc(N2C[C@@H](C(=O)NC3(C#N)CCC3)CC2=O)c1C ZINC000060193513 184145253 /nfs/dbraw/zinc/14/52/53/184145253.db2.gz OCIALJQHSSYETQ-AWEZNQCLSA-N 0 0 311.385 2.219 50 30 DEEARN C#Cc1cc(F)c(NC(=O)Nc2ccn(CCOC)n2)c(F)c1 ZINC000156705487 197135118 /nfs/dbraw/zinc/13/51/18/197135118.db2.gz FKIAWPMHFVDBQM-UHFFFAOYSA-N 0 0 320.299 2.433 50 30 DEEARN O=c1c2cnc3nc(-c4ccccc4)nn3c2ccn1CCS ZINC000012324082 285214083 /nfs/dbraw/zinc/21/40/83/285214083.db2.gz WLRPDCFXQOYHSS-UHFFFAOYSA-N 0 0 323.381 2.036 50 30 DEEARN CS(=O)(=O)C[C@@H](NCc1ccc(C#N)o1)c1ccccc1 ZINC000154994823 197011668 /nfs/dbraw/zinc/01/16/68/197011668.db2.gz LZLQMUHFOPPCEP-OAHLLOKOSA-N 0 0 304.371 2.027 50 30 DEEARN C#CC[C@H](OC(=O)c1cccc(C(=O)NC)c1)c1ccccn1 ZINC000096441940 256555856 /nfs/dbraw/zinc/55/58/56/256555856.db2.gz KOXMNLLWBXYUGI-INIZCTEOSA-N 0 0 308.337 2.363 50 30 DEEARN N#Cc1nccc(N2CCCN(C(=O)Oc3ccccc3)CC2)n1 ZINC000497163851 257234892 /nfs/dbraw/zinc/23/48/92/257234892.db2.gz PKWSWYSSQHXPMC-UHFFFAOYSA-N 0 0 323.356 2.059 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCC#Cc1ccccc1 ZINC000012780110 257263420 /nfs/dbraw/zinc/26/34/20/257263420.db2.gz RARALBGWNIMXFS-HNNXBMFYSA-N 0 0 304.349 2.493 50 30 DEEARN Cc1c(N(C)Cc2nnc3ccccn32)cc(C#N)cc1[N+](=O)[O-] ZINC000071904166 184897581 /nfs/dbraw/zinc/89/75/81/184897581.db2.gz QHXCLUHSOBYRRF-UHFFFAOYSA-N 0 0 322.328 2.454 50 30 DEEARN N#Cc1cccc(OCc2ccoc2C(=O)NCc2cc[nH]n2)c1 ZINC000071924350 184907650 /nfs/dbraw/zinc/90/76/50/184907650.db2.gz CDVVLPJCKPQAOO-UHFFFAOYSA-N 0 0 322.324 2.383 50 30 DEEARN N#Cc1cccnc1N1CCC(c2nnc3ccccn32)CC1 ZINC000026759967 134667011 /nfs/dbraw/zinc/66/70/11/134667011.db2.gz REKRNBHRQOIBKK-UHFFFAOYSA-N 0 0 304.357 2.380 50 30 DEEARN CN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1 ZINC000003217749 401722427 /nfs/dbraw/zinc/72/24/27/401722427.db2.gz CNQRWZUUIDMKRS-UHFFFAOYSA-N 0 0 323.352 2.420 50 30 DEEARN C=CCN1CC2=C(C1=O)[C@@H](c1ccc(C)cc1C)NC(=O)N2C ZINC000004143680 401725583 /nfs/dbraw/zinc/72/55/83/401725583.db2.gz YPLQOFUOLQESQG-MRXNPFEDSA-N 0 0 311.385 2.282 50 30 DEEARN N=C(NOC(=O)Cc1c(F)cccc1Cl)c1ccccn1 ZINC000005092719 401728511 /nfs/dbraw/zinc/72/85/11/401728511.db2.gz KUOUHIHXCIIAEI-UHFFFAOYSA-N 0 0 307.712 2.280 50 30 DEEARN Cc1ccccc1-c1noc(Cn2nc(C)c(C)c(C#N)c2=O)n1 ZINC000007384962 401739608 /nfs/dbraw/zinc/73/96/08/401739608.db2.gz KERRQGOIKMMKKF-UHFFFAOYSA-N 0 0 321.340 2.139 50 30 DEEARN C=CCn1c(C)cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C ZINC000007442180 401740131 /nfs/dbraw/zinc/74/01/31/401740131.db2.gz RLJLWGQXDGGGEE-UHFFFAOYSA-N 0 0 324.384 2.219 50 30 DEEARN CC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 ZINC000007615984 401742006 /nfs/dbraw/zinc/74/20/06/401742006.db2.gz SCVBMAJQUUNQRE-UHFFFAOYSA-N 0 0 323.352 2.178 50 30 DEEARN COc1ccc(OC)c(/C=N/c2ccc(S(N)(=O)=O)cc2)c1 ZINC000000131048 401688425 /nfs/dbraw/zinc/68/84/25/401688425.db2.gz PJGLLVOFCOXAIB-LICLKQGHSA-N 0 0 320.370 2.102 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F ZINC000000237291 401691990 /nfs/dbraw/zinc/69/19/90/401691990.db2.gz DWKLFZQIVRMCLB-XHDPSFHLSA-N 0 0 319.332 2.289 50 30 DEEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2ccccc2F)C1 ZINC000000264434 401692941 /nfs/dbraw/zinc/69/29/41/401692941.db2.gz SXHVWWFCLUQPBS-CQSZACIVSA-N 0 0 313.336 2.470 50 30 DEEARN C=CCSCC(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O ZINC000071894206 401693297 /nfs/dbraw/zinc/69/32/97/401693297.db2.gz AXOIDAFCVYAWCW-GFCCVEGCSA-N 0 0 324.833 2.481 50 30 DEEARN COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C ZINC000000309887 401694220 /nfs/dbraw/zinc/69/42/20/401694220.db2.gz YDZDREYVCFSUII-UHFFFAOYSA-N 0 0 301.327 2.362 50 30 DEEARN C#Cc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000000380687 401696351 /nfs/dbraw/zinc/69/63/51/401696351.db2.gz JZHANBCMYOEZJY-UHFFFAOYSA-N 0 0 314.366 2.427 50 30 DEEARN N#Cc1ccc(CNC(=O)N(CCO)Cc2ccccc2)cc1 ZINC000071931250 401698675 /nfs/dbraw/zinc/69/86/75/401698675.db2.gz JIGSEXPOKSOUMC-UHFFFAOYSA-N 0 0 309.369 2.262 50 30 DEEARN C#CCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000000465866 401698822 /nfs/dbraw/zinc/69/88/22/401698822.db2.gz CTDMJCVOLHIQFS-JBVUFVISSA-N 0 0 321.332 2.120 50 30 DEEARN CCOc1cc(C=C2SC(=O)NC2=O)ccc1OCC#N ZINC000002169590 401712320 /nfs/dbraw/zinc/71/23/20/401712320.db2.gz AZJQPZIPFZGDEK-XYOKQWHBSA-N 0 0 304.327 2.312 50 30 DEEARN COc1ccc(NC(=S)N/N=C/c2ccc(O)cc2O)cc1 ZINC000002506392 401713969 /nfs/dbraw/zinc/71/39/69/401713969.db2.gz DCATYIIIUSJHGM-CXUHLZMHSA-N 0 0 317.370 2.427 50 30 DEEARN O=c1c2ccccc2nc(SCC#CCO)n1-c1ccccc1 ZINC000002694658 401717098 /nfs/dbraw/zinc/71/70/98/401717098.db2.gz NYJWIEKOKZDWOF-UHFFFAOYSA-N 0 0 322.389 2.474 50 30 DEEARN C=CCNC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O ZINC000002809817 401719134 /nfs/dbraw/zinc/71/91/34/401719134.db2.gz 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/nfs/dbraw/zinc/81/02/33/401810233.db2.gz TXPPJVBKMSPXIT-XJKSGUPXSA-N 0 0 315.398 2.145 50 30 DEEARN CC(C)c1cccc(O[C@@H](C)C(=O)N2CCOC[C@H]2C#N)c1 ZINC000076042271 401778699 /nfs/dbraw/zinc/77/86/99/401778699.db2.gz IBKMVQQYRPSGHP-DZGCQCFKSA-N 0 0 302.374 2.328 50 30 DEEARN C=CCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C ZINC000012274012 401782341 /nfs/dbraw/zinc/78/23/41/401782341.db2.gz OPOMRFUKYCJKKF-UHFFFAOYSA-N 0 0 306.753 2.154 50 30 DEEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccccn3)CC2)nc1 ZINC000012542157 401787677 /nfs/dbraw/zinc/78/76/77/401787677.db2.gz ZVICZTGVWMFEDJ-UHFFFAOYSA-N 0 0 307.357 2.203 50 30 DEEARN C=CCSCCNC(=O)NC[C@](C)(O)c1ccsc1 ZINC000077560509 401820434 /nfs/dbraw/zinc/82/04/34/401820434.db2.gz WNLNIPFBBAWSTA-ZDUSSCGKSA-N 0 0 300.449 2.174 50 30 DEEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1Cl ZINC000018125941 401821607 /nfs/dbraw/zinc/82/16/07/401821607.db2.gz BILVWVZSWVBZFS-ZDUSSCGKSA-N 0 0 309.749 2.271 50 30 DEEARN C[C@@H]1CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 ZINC000025499521 401835175 /nfs/dbraw/zinc/83/51/75/401835175.db2.gz AIJHGNKEVVLCRP-GHMZBOCLSA-N 0 0 307.781 2.259 50 30 DEEARN CCOC(=O)[C@H]1CSCCN1Cc1ccc(C#N)cc1F ZINC000026337604 401839519 /nfs/dbraw/zinc/83/95/19/401839519.db2.gz MJHXHLNTWDURCN-CQSZACIVSA-N 0 0 308.378 2.178 50 30 DEEARN COc1ccc(N[C@@H](C)C(=O)Nc2sccc2C#N)cn1 ZINC000030009549 401860450 /nfs/dbraw/zinc/86/04/50/401860450.db2.gz LFHLZYYFDUMUTK-VIFPVBQESA-N 0 0 302.359 2.462 50 30 DEEARN C=C(C)CNC(=O)c1coc(COc2ccc3c(c2)OCO3)n1 ZINC000014950129 401814865 /nfs/dbraw/zinc/81/48/65/401814865.db2.gz OLSCSFAGRGOJTN-UHFFFAOYSA-N 0 0 316.313 2.288 50 30 DEEARN N#Cc1cccc(S(=O)(=O)N2CCOc3ccccc32)c1 ZINC000032085810 401876374 /nfs/dbraw/zinc/87/63/74/401876374.db2.gz CAPQHIPEPHOVMI-UHFFFAOYSA-N 0 0 300.339 2.146 50 30 DEEARN C/N=C1/S/C(=C/c2c(OC)cc(OC)cc2OC)C(=O)N1C ZINC000033479688 401891336 /nfs/dbraw/zinc/89/13/36/401891336.db2.gz KWEIPGFHVUEKPW-AUIWOQIESA-N 0 0 322.386 2.244 50 30 DEEARN O=C(/C=C/c1csnn1)c1ccc(N2CCOCC2)c(F)c1 ZINC000044025678 401940281 /nfs/dbraw/zinc/94/02/81/401940281.db2.gz SQXAILSCQBVTHQ-DUXPYHPUSA-N 0 0 319.361 2.410 50 30 DEEARN COC(=O)[C@@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(C#N)c1 ZINC000089396249 401944426 /nfs/dbraw/zinc/94/44/26/401944426.db2.gz CPZDWJCMVHAYPK-HNNXBMFYSA-N 0 0 322.324 2.054 50 30 DEEARN C=CCc1ccc(OCC(=O)NCC(F)(F)F)c(OC)c1 ZINC000049890251 402022052 /nfs/dbraw/zinc/02/20/52/402022052.db2.gz CQJGGNNMSOUNMX-UHFFFAOYSA-N 0 0 303.280 2.481 50 30 DEEARN C=CCc1cc(CNC(=O)[C@H]2CCCO2)cc(OC)c1OC ZINC000050527932 402029124 /nfs/dbraw/zinc/02/91/24/402029124.db2.gz QPRIFARTRRIDQI-CQSZACIVSA-N 0 0 305.374 2.228 50 30 DEEARN C=CCc1cc(CNC(=O)Nc2cn[nH]c2)cc(OC)c1OC ZINC000051237477 402032909 /nfs/dbraw/zinc/03/29/09/402032909.db2.gz GKZOCLBIHMDGKQ-UHFFFAOYSA-N 0 0 316.361 2.477 50 30 DEEARN Cc1nc(-c2ncccn2)sc1C(=O)N(C)C[C@@H](C)C#N ZINC000095955489 402036607 /nfs/dbraw/zinc/03/66/07/402036607.db2.gz LXSRYIXKQLHVGL-VIFPVBQESA-N 0 0 301.375 2.140 50 30 DEEARN Fc1ccc(C#CCN2CCN(Cc3ccncc3)CC2)cc1 ZINC000095981785 402041571 /nfs/dbraw/zinc/04/15/71/402041571.db2.gz HFPPBOUKIAHPFO-UHFFFAOYSA-N 0 0 309.388 2.390 50 30 DEEARN N#Cc1cccnc1NCc1cccc(CN2CCOCC2)c1 ZINC000052429133 402042446 /nfs/dbraw/zinc/04/24/46/402042446.db2.gz UFZKONFETCDYMJ-UHFFFAOYSA-N 0 0 308.385 2.398 50 30 DEEARN N#Cc1cccc(NC(=O)N2CCC[C@@H](Cn3cncn3)C2)c1 ZINC000095995000 402044848 /nfs/dbraw/zinc/04/48/48/402044848.db2.gz MVMXUOFQNDOCBG-CQSZACIVSA-N 0 0 310.361 2.094 50 30 DEEARN COc1ccc(OC)c(CN2CCN([C@H](C)CC#N)CC2)c1 ZINC000053603283 402057373 /nfs/dbraw/zinc/05/73/73/402057373.db2.gz DGKPRWRXMODOGE-CQSZACIVSA-N 0 0 303.406 2.124 50 30 DEEARN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1 ZINC000048548708 402002084 /nfs/dbraw/zinc/00/20/84/402002084.db2.gz OMKYGQMJCSIDGG-UHFFFAOYSA-N 0 0 323.418 2.121 50 30 DEEARN N#Cc1ccccc1CN1C(=O)NC2(Cc3ccccc3C2)C1=O ZINC000054920805 402073366 /nfs/dbraw/zinc/07/33/66/402073366.db2.gz NSZGZHHLWMAUHI-UHFFFAOYSA-N 0 0 317.348 2.148 50 30 DEEARN N#Cc1ccc(CN2CCC[C@@H]2C(=O)NCC(F)(F)F)cc1 ZINC000054991297 402073949 /nfs/dbraw/zinc/07/39/49/402073949.db2.gz CJIFCPCQICAWJB-CYBMUJFWSA-N 0 0 311.307 2.201 50 30 DEEARN CCC[C@@H](C#N)NC(=O)C[C@@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000096420731 402082853 /nfs/dbraw/zinc/08/28/53/402082853.db2.gz ANLHRFGWRDMGKA-GJZGRUSLSA-N 0 0 322.453 2.263 50 30 DEEARN COc1cc(C)cc2c1OCC[C@@H]2NC(=O)c1cc(C#N)c[nH]1 ZINC000096449531 402089953 /nfs/dbraw/zinc/08/99/53/402089953.db2.gz CSHHIOSGRIPYFD-ZDUSSCGKSA-N 0 0 311.341 2.457 50 30 DEEARN N#Cc1ccc(Cl)cc1S(=O)(=O)NCCC(F)(F)F ZINC000096483572 402094168 /nfs/dbraw/zinc/09/41/68/402094168.db2.gz HEHDGKGWCSRBDI-UHFFFAOYSA-N 0 0 312.700 2.442 50 30 DEEARN Cc1ccc(Br)c(S(=O)(=O)NC2(C#N)CC2)c1 ZINC000096487412 402094958 /nfs/dbraw/zinc/09/49/58/402094958.db2.gz WXCHFOVDDQEQIO-UHFFFAOYSA-N 0 0 315.192 2.092 50 30 DEEARN CC(C)n1cc(S(=O)(=O)N(C)C2(C#N)CCCCC2)cn1 ZINC000097048767 402102978 /nfs/dbraw/zinc/10/29/78/402102978.db2.gz LNZSRYJSGBMGRR-UHFFFAOYSA-N 0 0 310.423 2.311 50 30 DEEARN N#Cc1ccc(CS(=O)(=O)Nc2cnc(C3CC3)nc2)cc1 ZINC000097114388 402109200 /nfs/dbraw/zinc/10/92/00/402109200.db2.gz LNBBAVWMXHAQQT-UHFFFAOYSA-N 0 0 314.370 2.168 50 30 DEEARN C=CCNC(=O)NC[C@H](O)COc1cccc(Cl)c1Cl ZINC000063294245 402112176 /nfs/dbraw/zinc/11/21/76/402112176.db2.gz TZKPNZLPSPNOOY-VIFPVBQESA-N 0 0 319.188 2.218 50 30 DEEARN Cc1cc(NC(=O)C2CCN(c3ncccc3C#N)CC2)no1 ZINC000054372329 402067305 /nfs/dbraw/zinc/06/73/05/402067305.db2.gz ROLNXBFLORVNKF-UHFFFAOYSA-N 0 0 311.345 2.105 50 30 DEEARN N#Cc1cccc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)n1 ZINC000065395681 402124556 /nfs/dbraw/zinc/12/45/56/402124556.db2.gz HPRVJQDRBJSXID-LSDHHAIUSA-N 0 0 323.352 2.037 50 30 DEEARN CC[C@H](C)[C@@H](NC(=O)[C@@H](C)Oc1ccccc1C#N)C(=O)OC ZINC000069415380 402222372 /nfs/dbraw/zinc/22/23/72/402222372.db2.gz MSBNRGQQYKTCNX-YWPYICTPSA-N 0 0 318.373 2.029 50 30 DEEARN COCCN(Cc1ccccn1)C(=O)CNc1ccc(C#N)cc1 ZINC000069441809 402224367 /nfs/dbraw/zinc/22/43/67/402224367.db2.gz YVESPDZOFVBWKC-UHFFFAOYSA-N 0 0 324.384 2.040 50 30 DEEARN CN(Cc1cccc(C(N)=O)c1)c1ncc(C#N)cc1Cl ZINC000069452627 402224414 /nfs/dbraw/zinc/22/44/14/402224414.db2.gz ATHKSRYXOQGEFM-UHFFFAOYSA-N 0 0 300.749 2.342 50 30 DEEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2ccnc2)C1 ZINC000069706698 402240319 /nfs/dbraw/zinc/24/03/19/402240319.db2.gz KFQINULDQKUUPO-ZBFHGGJFSA-N 0 0 324.384 2.386 50 30 DEEARN CN(CC(=O)N[C@H]1CCc2cc(F)ccc21)c1ccc(C#N)cn1 ZINC000069738714 402241994 /nfs/dbraw/zinc/24/19/94/402241994.db2.gz TTXZKZSYHXGYSH-INIZCTEOSA-N 0 0 324.359 2.332 50 30 DEEARN Cc1nc(C)n(C[C@H]2CCCN(C[C@H](C#N)CCC#N)C2)n1 ZINC000069740014 402242027 /nfs/dbraw/zinc/24/20/27/402242027.db2.gz VYZJWRTXAXXBOV-HOTGVXAUSA-N 0 0 300.410 2.051 50 30 DEEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1Cn1cccn1 ZINC000069815896 402245655 /nfs/dbraw/zinc/24/56/55/402245655.db2.gz KEJYGJHROTYWMJ-GDBMZVCRSA-N 0 0 324.384 2.213 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2ccnc2)C1 ZINC000069895685 402249914 /nfs/dbraw/zinc/24/99/14/402249914.db2.gz ITRWACUUEKJHSK-HOCLYGCPSA-N 0 0 324.384 2.386 50 30 DEEARN CN1/C(=C\c2ccc(O)cc2)C(=O)c2ccccc2S1(=O)=O ZINC000068736434 402204636 /nfs/dbraw/zinc/20/46/36/402204636.db2.gz RDPWFYCMGXTBHU-UVTDQMKNSA-N 0 0 315.350 2.250 50 30 DEEARN CCN(CC(=O)Nc1ccccc1OC)c1ncccc1C#N ZINC000068838054 402207375 /nfs/dbraw/zinc/20/73/75/402207375.db2.gz MAYZTPCVAXLQDF-UHFFFAOYSA-N 0 0 310.357 2.427 50 30 DEEARN Cc1ccc(N2CCC[C@H](N(C)c3ncccc3C#N)C2)nn1 ZINC000071859468 402289584 /nfs/dbraw/zinc/28/95/84/402289584.db2.gz UCSDMSHMZNWIRV-HNNXBMFYSA-N 0 0 308.389 2.157 50 30 DEEARN N#CCC(=O)N1CCN(Cc2ccc(Br)cc2)CC1 ZINC000225402941 402316741 /nfs/dbraw/zinc/31/67/41/402316741.db2.gz GXDDGJHUOIFHIK-UHFFFAOYSA-N 0 0 322.206 2.007 50 30 DEEARN N#Cc1cccc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)c1 ZINC000225454995 402317898 /nfs/dbraw/zinc/31/78/98/402317898.db2.gz FASIZGQBMMHJRS-HNNXBMFYSA-N 0 0 308.341 2.032 50 30 DEEARN CN1CCc2ccc(NC(=O)Nc3ccn(CCC#N)n3)cc21 ZINC000225551317 402321029 /nfs/dbraw/zinc/32/10/29/402321029.db2.gz IPRZWSNXLQJCIN-UHFFFAOYSA-N 0 0 310.361 2.433 50 30 DEEARN CC[C@@]1(C)NC(=O)N(N=CC=Cc2ccccc2OC)C1=O ZINC000245285169 402453086 /nfs/dbraw/zinc/45/30/86/402453086.db2.gz WDVOMVDHSGYROV-LALNTXRSSA-N 0 0 301.346 2.415 50 30 DEEARN CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2ccsc2)cc1 ZINC000252589199 402659184 /nfs/dbraw/zinc/65/91/84/402659184.db2.gz AIKRGMZZHONTKO-UHFFFAOYSA-N 0 0 323.399 2.019 50 30 DEEARN COc1cccc(C=Nc2ccc(F)cc2)c1OCC(N)=O ZINC000252600902 402659216 /nfs/dbraw/zinc/65/92/16/402659216.db2.gz DVLGDHQCEUQBKE-UHFFFAOYSA-N 0 0 302.305 2.449 50 30 DEEARN N#Cc1cc(N=NCc2ccccc2O)c([N+](=O)[O-])cc1C#N ZINC000252629130 402659352 /nfs/dbraw/zinc/65/93/52/402659352.db2.gz TZACSYDNEPVPMP-UHFFFAOYSA-N 0 0 307.269 2.490 50 30 DEEARN CCC1N=NC(=S)N1N=Cc1ccc(Br)o1 ZINC000252624786 402659403 /nfs/dbraw/zinc/65/94/03/402659403.db2.gz PVBSBEOZADJQAC-UHFFFAOYSA-N 0 0 301.169 2.367 50 30 DEEARN Cn1nc([N+](=O)[O-])nc1N=NCc1c(O)ccc2ccccc21 ZINC000252628402 402659705 /nfs/dbraw/zinc/65/97/05/402659705.db2.gz SPIZLLAKHJSWON-UHFFFAOYSA-N 0 0 312.289 2.028 50 30 DEEARN CCOC(=O)c1cc2n(c1N=CN(C)C)-c1ccccc1C2=O ZINC000252610556 402659747 /nfs/dbraw/zinc/65/97/47/402659747.db2.gz ICNYQYGZWUGUFF-UHFFFAOYSA-N 0 0 311.341 2.420 50 30 DEEARN CCOC(=O)C(=NNc1cccc(C)c1)C(=O)C(F)(F)F ZINC000252627615 402659770 /nfs/dbraw/zinc/65/97/70/402659770.db2.gz RXXUZBDXCWVDIB-UHFFFAOYSA-N 0 0 302.252 2.457 50 30 DEEARN O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1N=Cc1ccccc1 ZINC000253531407 402667339 /nfs/dbraw/zinc/66/73/39/402667339.db2.gz KLAVYIIYWIVDRQ-UHFFFAOYSA-N 0 0 304.309 2.466 50 30 DEEARN Cc1nc2ccccc2c(=O)n1N=Cc1ccc2c(c1)OCO2 ZINC000254600026 402671399 /nfs/dbraw/zinc/67/13/99/402671399.db2.gz BJOADOKJMRITSB-UHFFFAOYSA-N 0 0 307.309 2.316 50 30 DEEARN CC[C@]1(C)NC(=O)N(N=Cc2c(C)nc3scc(C)n23)C1=O ZINC000254845705 402671813 /nfs/dbraw/zinc/67/18/13/402671813.db2.gz LCFYSSNTORWQGQ-AWEZNQCLSA-N 0 0 319.390 2.067 50 30 DEEARN C[C@H]1CCCC[C@@H]1NC(=O)CON=Cc1ccc2c(c1)OCO2 ZINC000254841580 402671895 /nfs/dbraw/zinc/67/18/95/402671895.db2.gz WSXRZKAPVWCLIS-JSGCOSHPSA-N 0 0 318.373 2.461 50 30 DEEARN N#Cc1cc(C(=O)N(Cc2ccncc2)C[C@@H]2CCCO2)ccn1 ZINC000193046611 402762302 /nfs/dbraw/zinc/76/23/02/402762302.db2.gz SKECDIZDXRBDFN-KRWDZBQOSA-N 0 0 322.368 2.170 50 30 DEEARN CCc1nn(C)cc1CNC(=O)N1CCC2(CCOCC2)CC1 ZINC000328883231 404167461 /nfs/dbraw/zinc/16/74/61/404167461.db2.gz NEXKVQBLYPLNMI-UHFFFAOYSA-N 0 0 320.437 2.289 50 30 DEEARN COc1cnccc1[C@H](C)NC(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000329027614 404207074 /nfs/dbraw/zinc/20/70/74/404207074.db2.gz KEWFOIMAKIFSBN-VHSXEESVSA-N 0 0 301.350 2.031 50 30 DEEARN N#Cc1ccc2c(c1)N(C(=O)[C@@H]1CCC[C@H](F)C1)CC(=O)N2 ZINC000425610714 405307236 /nfs/dbraw/zinc/30/72/36/405307236.db2.gz RPSTXGVERINOBE-NEPJUHHUSA-N 0 0 301.321 2.372 50 30 DEEARN Cc1nc(NC(N)=NC(=O)Cc2ccccc2)nc2ccccc12 ZINC000001302486 418413239 /nfs/dbraw/zinc/41/32/39/418413239.db2.gz AVMYHOHTZVAXID-UHFFFAOYSA-N 0 0 319.368 2.434 50 30 DEEARN N#Cc1cccnc1NCCNC(=O)N1CCc2ccccc21 ZINC000044971935 424815261 /nfs/dbraw/zinc/81/52/61/424815261.db2.gz RTGZNEXNJXWDMF-UHFFFAOYSA-N 0 0 307.357 2.137 50 30 DEEARN C=C(Br)CNC(=O)c1cc(=O)c2ccccc2o1 ZINC000049280923 424836997 /nfs/dbraw/zinc/83/69/97/424836997.db2.gz ZZLLDUWUDCCPEY-UHFFFAOYSA-N 0 0 308.131 2.431 50 30 DEEARN C=CCN(C(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C1CCCC1 ZINC000102386609 424847638 /nfs/dbraw/zinc/84/76/38/424847638.db2.gz IEOIXWSEQKARQT-GASCZTMLSA-N 0 0 318.417 2.119 50 30 DEEARN CCOC(=O)/C=C\c1ccc(NCC(=O)N(C)CCC#N)cc1 ZINC000103391099 424848591 /nfs/dbraw/zinc/84/85/91/424848591.db2.gz VILUQEFAEMCRHM-YFHOEESVSA-N 0 0 315.373 2.047 50 30 DEEARN COc1cccc2c1CCN(c1nccc(C#N)c1[N+](=O)[O-])CC2 ZINC000253431584 277460572 /nfs/dbraw/zinc/46/05/72/277460572.db2.gz SJIUTOVIHLVUTA-UHFFFAOYSA-N 0 0 324.340 2.475 50 30 DEEARN C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)C2CCC(C[NH3+])CC2)C1 ZINC000091595457 277884729 /nfs/dbraw/zinc/88/47/29/277884729.db2.gz SJPDWGJNTQUKCZ-MQBCKMQZSA-N 0 0 308.422 2.021 50 30 DEEARN COc1ncc(-c2cc(-c3scnc3C)nc(N)c2C#N)cn1 ZINC000071745242 278087127 /nfs/dbraw/zinc/08/71/27/278087127.db2.gz KMPMAQWNHPIZGN-UHFFFAOYSA-N 0 0 324.369 2.433 50 30 DEEARN N#Cc1cc(N2CCOCC3(CCOCC3)C2)ccc1[N+](=O)[O-] ZINC000097145507 303184943 /nfs/dbraw/zinc/18/49/43/303184943.db2.gz DEIYFYRVWKZZNV-UHFFFAOYSA-N 0 0 317.345 2.100 50 30 DEEARN C#CCNC(=O)[C@@H](C)Sc1nnc2cc(C)c3ccccc3n21 ZINC000023408052 518282068 /nfs/dbraw/zinc/28/20/68/518282068.db2.gz DAUDATHXIJWSOO-GFCCVEGCSA-N 0 0 324.409 2.421 50 30 DEEARN C=C(C)CNC(=O)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 ZINC000012478919 518606879 /nfs/dbraw/zinc/60/68/79/518606879.db2.gz WFHTWJXPRYOEJR-OAHLLOKOSA-N 0 0 318.392 2.299 50 30 DEEARN C=C(Cl)CSc1nnnn1-c1cccc(NC(C)=O)c1 ZINC000032772342 518652587 /nfs/dbraw/zinc/65/25/87/518652587.db2.gz RWFVFFBEGOIONS-UHFFFAOYSA-N 0 0 309.782 2.465 50 30 DEEARN C=CCn1c2ccccc2nc1SCC(=O)N1CCCC1=O ZINC000004485635 519267823 /nfs/dbraw/zinc/26/78/23/519267823.db2.gz FHTMCOYFSJPQNZ-UHFFFAOYSA-N 0 0 315.398 2.463 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccccc1 ZINC000006013092 519828963 /nfs/dbraw/zinc/82/89/63/519828963.db2.gz VFAAHUQHXNZWON-FVNWOWOISA-N 0 0 300.358 2.297 50 30 DEEARN Cc1nc(NC(=O)N(CCO)[C@@H]2CCCSC2)sc1C ZINC000331271920 534450471 /nfs/dbraw/zinc/45/04/71/534450471.db2.gz NQQKFTIEHMIPFP-LLVKDONJSA-N 0 0 315.464 2.495 50 30 DEEARN COC(=O)c1sccc1N=NC(C)c1ccc(O)c(O)c1O ZINC000003909117 522441260 /nfs/dbraw/zinc/44/12/60/522441260.db2.gz FSQZEARWKDKOLA-CHHVJCJISA-N 0 0 322.342 2.488 50 30 DEEARN N#Cc1cccc(CCNC(=O)N2CC[C@@H]([C@@H]3CCOC3)C2)c1 ZINC000370724757 534804980 /nfs/dbraw/zinc/80/49/80/534804980.db2.gz ZRXLUZWQZBERBY-IAGOWNOFSA-N 0 0 313.401 2.169 50 30 DEEARN COc1ccc(OC)c(CCNC(=O)C2(C#N)CCCC2)c1 ZINC000056191777 524817651 /nfs/dbraw/zinc/81/76/51/524817651.db2.gz PFRUJQCSVLKWNM-UHFFFAOYSA-N 0 0 302.374 2.446 50 30 DEEARN Cc1ccc([N+](=O)[O-])c(C)c1NCC(=O)N[C@](C)(C#N)C1CC1 ZINC000079062265 526058598 /nfs/dbraw/zinc/05/85/98/526058598.db2.gz PFRRSMHLPBQNLC-MRXNPFEDSA-N 0 0 316.361 2.432 50 30 DEEARN CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3cccc(C)c3)[C@@]21C#N ZINC000103237062 528472854 /nfs/dbraw/zinc/47/28/54/528472854.db2.gz PZQOZGDLZLQNMT-PVAVHDDUSA-N 0 0 324.384 2.210 50 30 DEEARN N#Cc1cccc(CCNC(=O)N2CC[C@H]([C@H]3CCOC3)C2)c1 ZINC000328588223 563929684 /nfs/dbraw/zinc/92/96/84/563929684.db2.gz ZRXLUZWQZBERBY-IRXDYDNUSA-N 0 0 313.401 2.373 50 30 DEEARN CC(=NOCc1ccccc1)c1ccc(S(N)(=O)=O)cc1 ZINC000263629502 640497617 /nfs/dbraw/zinc/49/76/17/640497617.db2.gz PUAIJZGJDSARND-UHFFFAOYSA-N 0 0 304.371 2.275 50 30 DEEARN CC[C@@H](O)[C@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 ZINC000585127354 790322005 /nfs/dbraw/zinc/32/20/05/790322005.db2.gz YCHXTGIQBKHFQA-HZPDHXFCSA-N 0 0 301.390 2.122 50 30 DEEARN C=C(C)CN(CC)Cc1cnc(S(C)(=O)=O)n1CC(C)C ZINC000055133125 788263825 /nfs/dbraw/zinc/26/38/25/788263825.db2.gz OQHQSAAVCNGOJF-UHFFFAOYSA-N 0 0 313.467 2.341 50 30 DEEARN N#C[C@]1(c2ccccn2)CCCN(C(=O)[C@H](O)c2ccccc2)C1 ZINC000585113396 789701300 /nfs/dbraw/zinc/70/13/00/789701300.db2.gz ZGURXWUGJXQEBE-IEBWSBKVSA-N 0 0 321.380 2.199 50 30 DEEARN CCN(CCc1nc2cc(OC)ccc2[nH]1)c1nccnc1C#N ZINC001529161399 1070893677 /nfs/dbraw/zinc/89/36/77/1070893677.db2.gz HOYMPDWSBPARGD-UHFFFAOYSA-N 0 0 322.372 2.302 50 30 DEEARN Cc1ccc(NC(=O)NCCS(=O)(=O)CC(C)C)cc1C#N ZINC000095517361 185376645 /nfs/dbraw/zinc/37/66/45/185376645.db2.gz UQNZLMWJQRDPOP-UHFFFAOYSA-N 0 0 323.418 2.059 50 30 DEEARN Cc1nnc(COc2ccc(NC(=O)C(C)(C)C#N)cc2)o1 ZINC000079310335 185164250 /nfs/dbraw/zinc/16/42/50/185164250.db2.gz NFQBKHGCCAWULX-UHFFFAOYSA-N 0 0 300.318 2.445 50 30 DEEARN Cc1nn(Cc2nn(-c3ccccc3)c3c2CCC3)c(N)c1C#N ZINC000092897081 185348389 /nfs/dbraw/zinc/34/83/89/185348389.db2.gz PBFZSKOEICMKKC-UHFFFAOYSA-N 0 0 318.384 2.368 50 30 DEEARN N#C[C@@H](NC(=O)c1csc(-c2ccoc2)n1)[C@H]1CCOC1 ZINC000095394069 185352269 /nfs/dbraw/zinc/35/22/69/185352269.db2.gz OCVUOZHKYIPWAO-GXSJLCMTSA-N 0 0 303.343 2.062 50 30 DEEARN N#CCC[C@@H](C#N)CN1CCN(C(=O)Oc2ccccc2)CC1 ZINC000095399528 185353655 /nfs/dbraw/zinc/35/36/55/185353655.db2.gz ZEWOUODEIXOARH-HNNXBMFYSA-N 0 0 312.373 2.247 50 30 DEEARN Cc1cc(N2CCC(N(C)c3cccnn3)CC2)c(C#N)c(C)n1 ZINC000095430788 185363296 /nfs/dbraw/zinc/36/32/96/185363296.db2.gz ZQHKIOIUIQXGQI-UHFFFAOYSA-N 0 0 322.416 2.465 50 30 DEEARN C=CCn1nnnc1S[C@@H](C)c1cn(-c2ccccc2)nn1 ZINC000084667520 539397115 /nfs/dbraw/zinc/39/71/15/539397115.db2.gz OUOGRERZHDFDQZ-NSHDSACASA-N 0 0 313.390 2.293 50 30 DEEARN Cn1cnnc1-c1cccc(NC(=O)C#Cc2ccccc2)c1 ZINC000080545059 192166345 /nfs/dbraw/zinc/16/63/45/192166345.db2.gz OINYECCEKOJKEI-UHFFFAOYSA-N 0 0 302.337 2.472 50 30 DEEARN COC(=O)c1n[nH]cc1-c1c2c(nc(N)c1C#N)[C@@H](C)SC2 ZINC000071750028 191021976 /nfs/dbraw/zinc/02/19/76/191021976.db2.gz UUXNQWOKVHUIOV-ZCFIWIBFSA-N 0 0 315.358 2.020 50 30 DEEARN N#Cc1nccnc1NCc1cccc(CN2CCCC2=O)c1 ZINC000072082199 191034884 /nfs/dbraw/zinc/03/48/84/191034884.db2.gz CFTBDGJOIKSMFE-UHFFFAOYSA-N 0 0 307.357 2.083 50 30 DEEARN N#Cc1c(N)nc2c(c1C1CC1)CN(C(=O)c1ccccn1)CC2 ZINC000072126357 191041955 /nfs/dbraw/zinc/04/19/55/191041955.db2.gz SWSHZLXWCWFFRT-UHFFFAOYSA-N 0 0 319.368 2.006 50 30 DEEARN N#Cc1ccc(N[C@H]2CC(=O)N(C3Cc4ccccc4C3)C2)nc1 ZINC000072171350 191069958 /nfs/dbraw/zinc/06/99/58/191069958.db2.gz ZWPKZJBNJVGQGO-INIZCTEOSA-N 0 0 318.380 2.133 50 30 DEEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccoc1 ZINC000000547138 290925428 /nfs/dbraw/zinc/92/54/28/290925428.db2.gz KENXSVKPYZUWFP-GFCCVEGCSA-N 0 0 317.341 2.380 50 30 DEEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=S)o1 ZINC000000033233 180672525 /nfs/dbraw/zinc/67/25/25/180672525.db2.gz VCOBQJBVFXUTAZ-VIZOYTHASA-N 0 0 320.330 2.031 50 30 DEEARN N#CCSc1nnc(-c2ccc(Br)cc2)n1N ZINC000002766562 180953979 /nfs/dbraw/zinc/95/39/79/180953979.db2.gz JORNXLXROKWSMP-UHFFFAOYSA-N 0 0 310.180 2.037 50 30 DEEARN N#CCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl ZINC000003434329 181018990 /nfs/dbraw/zinc/01/89/90/181018990.db2.gz LMOJTNRIGPXYAT-UHFFFAOYSA-N 0 0 321.642 2.149 50 30 DEEARN N#C[C@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1 ZINC000004164210 181080139 /nfs/dbraw/zinc/08/01/39/181080139.db2.gz YYTNTCHZIPXYQM-ZDUSSCGKSA-N 0 0 321.384 2.116 50 30 DEEARN CC(=CC(=O)Nc1cccc2ccccc21)NNC(N)=S ZINC000004523539 181119234 /nfs/dbraw/zinc/11/92/34/181119234.db2.gz XSARAYFKDPDAMZ-VCHYOVAHSA-N 0 0 300.387 2.378 50 30 DEEARN COc1ccc(CN=Nc2cc(-n3cc(C)cn3)ncn2)cc1 ZINC000004595708 181128976 /nfs/dbraw/zinc/12/89/76/181128976.db2.gz HLBCIHWJDXHILF-DJKKODMXSA-N 0 0 308.345 2.425 50 30 DEEARN C[C@H](C#N)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000004790507 181152631 /nfs/dbraw/zinc/15/26/31/181152631.db2.gz RLEZAXSXUSXZLO-LLVKDONJSA-N 0 0 304.321 2.133 50 30 DEEARN CCCn1nc2c(cc1=O)CN(c1cccc(F)c1C#N)CC2 ZINC000076063889 355122612 /nfs/dbraw/zinc/12/26/12/355122612.db2.gz IQGCMVCNYSVAIG-UHFFFAOYSA-N 0 0 312.348 2.227 50 30 DEEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccccc1 ZINC000019933090 283077672 /nfs/dbraw/zinc/07/76/72/283077672.db2.gz DERDCLKYMBAWEE-UHFFFAOYSA-N 0 0 319.349 2.425 50 30 DEEARN C#Cc1cccc(N(Cc2ccccc2)C(=O)Cn2ccnn2)c1 ZINC000079020126 355292190 /nfs/dbraw/zinc/29/21/90/355292190.db2.gz DBBLMEHJNZTTCF-UHFFFAOYSA-N 0 0 316.364 2.493 50 30 DEEARN C#CCN(c1nccs1)S(=O)(=O)c1cccc(F)c1F ZINC000079068292 355294086 /nfs/dbraw/zinc/29/40/86/355294086.db2.gz UAYXSLSCZIOCET-UHFFFAOYSA-N 0 0 314.338 2.250 50 30 DEEARN N#C[C@@H](C(=O)c1cccc2c1OCC(=O)N2)c1ccc(F)cn1 ZINC000080420046 355361591 /nfs/dbraw/zinc/36/15/91/355361591.db2.gz ZYFZTLZFRBAQDV-LLVKDONJSA-N 0 0 311.272 2.042 50 30 DEEARN Cc1csc(N2CCN(C[C@H](C#N)CCC#N)C[C@H]2C)n1 ZINC000106908473 355726635 /nfs/dbraw/zinc/72/66/35/355726635.db2.gz VMZMMTKVSHKSAW-KGLIPLIRSA-N 0 0 303.435 2.406 50 30 DEEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccccc2F)CC1=O ZINC000005182939 181214639 /nfs/dbraw/zinc/21/46/39/181214639.db2.gz VISWHQYMAKLMJB-UHFFFAOYSA-N 0 0 322.343 2.429 50 30 DEEARN N#C[C@H](CC1CC1)C(=O)NCC(=O)Nc1ccc(Cl)cc1 ZINC000170595782 355986675 /nfs/dbraw/zinc/98/66/75/355986675.db2.gz GVUROASCESMEMO-NSHDSACASA-N 0 0 305.765 2.335 50 30 DEEARN CON=CNc1nc2nccc(C=Cc3ccc(F)cc3)n2n1 ZINC000005320054 181229108 /nfs/dbraw/zinc/22/91/08/181229108.db2.gz MLJQHOFRYNPVBR-QPJJXVBHSA-N 0 0 312.308 2.435 50 30 DEEARN CC[C@]1(C)CN(C(=O)NCc2cc(C#N)ccc2F)CCO1 ZINC000188154072 356214140 /nfs/dbraw/zinc/21/41/40/356214140.db2.gz POSCJSICJKOTCM-MRXNPFEDSA-N 0 0 305.353 2.408 50 30 DEEARN N#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000005652386 181267832 /nfs/dbraw/zinc/26/78/32/181267832.db2.gz XSTORONSJAQHMX-UHFFFAOYSA-N 0 0 316.338 2.130 50 30 DEEARN CCCNC(CCC)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319287 283309472 /nfs/dbraw/zinc/30/94/72/283309472.db2.gz ITBANESXQGTFFG-YPDDLIOESA-N 0 0 309.406 2.398 50 30 DEEARN C=C(C)CN(C)C(=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C ZINC000188729948 200296260 /nfs/dbraw/zinc/29/62/60/200296260.db2.gz ZUTWJJKVIWLQHO-NWDGAFQWSA-N 0 0 300.374 2.368 50 30 DEEARN C[C@@H](COc1ccccc1)C(=O)NCCNc1ncccc1C#N ZINC000089904078 192901864 /nfs/dbraw/zinc/90/18/64/192901864.db2.gz XJYYDOFCVYSEKF-AWEZNQCLSA-N 0 0 324.384 2.196 50 30 DEEARN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1 ZINC000006310021 181328269 /nfs/dbraw/zinc/32/82/69/181328269.db2.gz HFQJHCANLSKLIH-UHFFFAOYSA-N 0 0 311.316 2.408 50 30 DEEARN C=CCNC(=O)COC(=O)c1c2c(nc3ccccc31)CCC2 ZINC000006312918 181328432 /nfs/dbraw/zinc/32/84/32/181328432.db2.gz DVHJTFTXEAFWTF-UHFFFAOYSA-N 0 0 310.353 2.183 50 30 DEEARN C=CCCC[C@@H](C)NC(=O)N1CCC(C)(C)S(=O)(=O)CC1 ZINC000194173975 201190837 /nfs/dbraw/zinc/19/08/37/201190837.db2.gz SWWXRGQSFSDMPY-CYBMUJFWSA-N 0 0 316.467 2.340 50 30 DEEARN COc1ccc(S(=O)(=O)N(C)Cc2ccccc2C#N)cc1 ZINC000006599909 181359455 /nfs/dbraw/zinc/35/94/55/181359455.db2.gz XVJITAYCFDRXEG-UHFFFAOYSA-N 0 0 316.382 2.388 50 30 DEEARN C=C(C)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000006670223 181368750 /nfs/dbraw/zinc/36/87/50/181368750.db2.gz NNTPAAYNHWASAO-ZIAGYGMSSA-N 0 0 322.455 2.338 50 30 DEEARN CCCN1CCC[C@]2(CCN(c3nc(C)ccc3C#N)C2)C1=O ZINC000091871700 193121207 /nfs/dbraw/zinc/12/12/07/193121207.db2.gz DRACTIAJVZASDK-GOSISDBHSA-N 0 0 312.417 2.491 50 30 DEEARN CCOc1cc(C=NN2CN=NC2=S)ccc1OC(F)F ZINC000007012760 181432127 /nfs/dbraw/zinc/43/21/27/181432127.db2.gz IVLKIDKVZMZZEF-OMCISZLKSA-N 0 0 314.317 2.449 50 30 DEEARN N#Cc1ccc(F)c(CNc2ccccc2C(=O)NCCO)c1 ZINC000095963865 193461947 /nfs/dbraw/zinc/46/19/47/193461947.db2.gz QMBRANISWXELGB-UHFFFAOYSA-N 0 0 313.332 2.032 50 30 DEEARN N#Cc1cc(F)ccc1NCCNS(=O)(=O)c1ccccc1 ZINC000096429150 193638157 /nfs/dbraw/zinc/63/81/57/193638157.db2.gz VTNOJFFHOOAXAH-UHFFFAOYSA-N 0 0 319.361 2.088 50 30 DEEARN C#CC(CC)(CC)NC(=O)COc1ccc2ccc(=O)oc2c1 ZINC000008944628 181593005 /nfs/dbraw/zinc/59/30/05/181593005.db2.gz WUUNLERGJVPCRH-UHFFFAOYSA-N 0 0 313.353 2.480 50 30 DEEARN O=C(CCn1cncn1)Nc1cccc(C#Cc2ccccn2)c1 ZINC000012546057 181775021 /nfs/dbraw/zinc/77/50/21/181775021.db2.gz RAOCCEXOZYJYRI-UHFFFAOYSA-N 0 0 317.352 2.102 50 30 DEEARN COc1ncnc2c1CN(Cc1cn3ccccc3c1C#N)CC2 ZINC000097200474 193687714 /nfs/dbraw/zinc/68/77/14/193687714.db2.gz XLNZAZMRNVXKRE-UHFFFAOYSA-N 0 0 319.368 2.168 50 30 DEEARN Cc1cc(C)n2ncc(C(=N)NOC(=O)Nc3ccccc3)c2n1 ZINC000013658408 181874997 /nfs/dbraw/zinc/87/49/97/181874997.db2.gz YAKVPJGJZAZLHW-UHFFFAOYSA-N 0 0 324.344 2.215 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000017303864 182082090 /nfs/dbraw/zinc/08/20/90/182082090.db2.gz ROMULTRQPFUVMN-LLVKDONJSA-N 0 0 306.325 2.262 50 30 DEEARN N=C(NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1 ZINC000018107514 182093459 /nfs/dbraw/zinc/09/34/59/182093459.db2.gz HLFGOFXINHLIBE-UHFFFAOYSA-N 0 0 320.692 2.121 50 30 DEEARN Cc1nc(NC2=NCN(Cc3ccco3)CN2)nc2ccccc12 ZINC000019322424 182115035 /nfs/dbraw/zinc/11/50/35/182115035.db2.gz QHIGUSCZFWFCLO-UHFFFAOYSA-N 0 0 322.372 2.129 50 30 DEEARN C=C(Br)CN1CCN(CC(=C)Br)CC1 ZINC000019949224 182169503 /nfs/dbraw/zinc/16/95/03/182169503.db2.gz JHMSPOLNLUCQQG-UHFFFAOYSA-N 0 0 324.060 2.421 50 30 DEEARN Cc1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)cc1 ZINC000020813384 182247854 /nfs/dbraw/zinc/24/78/54/182247854.db2.gz JSLOQMPWYOQORX-UHFFFAOYSA-N 0 0 323.381 2.446 50 30 DEEARN COC(=O)COc1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000040082734 183031710 /nfs/dbraw/zinc/03/17/10/183031710.db2.gz OZDJGXINVDIJOG-UHFFFAOYSA-N 0 0 310.309 2.362 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)CNc1ccn(-c2ccccc2)n1 ZINC000040554257 183101192 /nfs/dbraw/zinc/10/11/92/183101192.db2.gz DCDQTGPPRJJLLB-KRWDZBQOSA-N 0 0 311.389 2.339 50 30 DEEARN Cc1nc2ccccc2c(C)c1CC(=O)n1ncc(C#N)c1N ZINC000057556093 184042136 /nfs/dbraw/zinc/04/21/36/184042136.db2.gz DNYLKCKFYUKRHL-UHFFFAOYSA-N 0 0 305.341 2.385 50 30 DEEARN CCN(CC#N)C(=O)COc1ccc(Br)cc1F ZINC000058023086 184069093 /nfs/dbraw/zinc/06/90/93/184069093.db2.gz HRJNPXIJNMVXPF-UHFFFAOYSA-N 0 0 315.142 2.339 50 30 DEEARN CCN(CCC#N)CN1C(=O)[C@H](C)N(c2ccccc2)C1=O ZINC000058244060 184093745 /nfs/dbraw/zinc/09/37/45/184093745.db2.gz QFFPDYDSJBLZEM-ZDUSSCGKSA-N 0 0 300.362 2.037 50 30 DEEARN Cc1noc([C@@H]2CCCN(C(=O)NCC#Cc3ccccc3)C2)n1 ZINC000058221641 184090166 /nfs/dbraw/zinc/09/01/66/184090166.db2.gz WCSMMCDMLLLZIO-MRXNPFEDSA-N 0 0 324.384 2.319 50 30 DEEARN C=C(C)CNC(=O)Nc1ccc(F)cc1S(=O)(=O)CC ZINC000157745135 197211370 /nfs/dbraw/zinc/21/13/70/197211370.db2.gz GXSLILHUXLJHOH-UHFFFAOYSA-N 0 0 300.355 2.317 50 30 DEEARN C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000058344198 184107419 /nfs/dbraw/zinc/10/74/19/184107419.db2.gz TZJBYOHGOWNGQE-CYBMUJFWSA-N 0 0 316.382 2.134 50 30 DEEARN N#Cc1ccc(C(=O)N(C[C@@H]2CCCO2)C[C@@H]2CCCO2)cc1 ZINC000058355411 184107586 /nfs/dbraw/zinc/10/75/86/184107586.db2.gz QUUACARONJCEQV-IRXDYDNUSA-N 0 0 314.385 2.358 50 30 DEEARN N#Cc1cnn(-c2ccc(C(=O)NC(C3CC3)C3CC3)cc2)c1N ZINC000058245764 184094471 /nfs/dbraw/zinc/09/44/71/184094471.db2.gz RJLXODZAXIFOJW-UHFFFAOYSA-N 0 0 321.384 2.245 50 30 DEEARN C=CCOc1ccc(C(=O)O[C@@H]2C[C@@H](C)OC2=O)cc1OC ZINC000065584880 184369012 /nfs/dbraw/zinc/36/90/12/184369012.db2.gz DDEVDWMPYLFBGG-QMTHXVAHSA-N 0 0 306.314 2.121 50 30 DEEARN C=CCO[C@H](C)C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000065591280 184369828 /nfs/dbraw/zinc/36/98/28/184369828.db2.gz TUWBBRDUARUGAK-OAHLLOKOSA-N 0 0 318.417 2.325 50 30 DEEARN COCCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1F ZINC000069326148 184507250 /nfs/dbraw/zinc/50/72/50/184507250.db2.gz PLXLVISOEWSSHV-UHFFFAOYSA-N 0 0 320.773 2.030 50 30 DEEARN C=C(Br)CN1CCOC[C@@H]1CC(=O)c1ccco1 ZINC000120941441 195268161 /nfs/dbraw/zinc/26/81/61/195268161.db2.gz WQZNLQPKIYGLLQ-NSHDSACASA-N 0 0 314.179 2.462 50 30 DEEARN C[C@@H]1C[C@H]1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 ZINC000029048313 257269406 /nfs/dbraw/zinc/26/94/06/257269406.db2.gz ZRUPTESCJIVFII-WQVCFCJDSA-N 0 0 301.365 2.191 50 30 DEEARN N#CCOc1ccccc1C(=O)C[C@]1(O)C(=O)Nc2ccccc21 ZINC000005488123 224490795 /nfs/dbraw/zinc/49/07/95/224490795.db2.gz SYOHIWOFBBPWCX-GOSISDBHSA-N 0 0 322.320 2.002 50 30 DEEARN N#Cc1cc(F)ccc1NC[C@]1(N2CCOCC2)CCSC1 ZINC000071893830 184891790 /nfs/dbraw/zinc/89/17/90/184891790.db2.gz QESWJEIMSJFDFP-MRXNPFEDSA-N 0 0 321.421 2.317 50 30 DEEARN COc1cc(C(=O)/C=C\c2cnn(C)c2)cc(OC)c1OC ZINC000096837123 533507082 /nfs/dbraw/zinc/50/70/82/533507082.db2.gz FCRFIRMRCRHKJL-WAYWQWQTSA-N 0 0 302.330 2.342 50 30 DEEARN N#Cc1c(F)cccc1N1CCN(Cc2cscn2)CC1 ZINC000029860418 134675169 /nfs/dbraw/zinc/67/51/69/134675169.db2.gz MTWKQNHDTDJXCE-UHFFFAOYSA-N 0 0 302.378 2.476 50 30 DEEARN CN(C)C(=O)[C@H]1CN(Cc2ccc(C#N)cc2)c2ccccc2O1 ZINC000040468500 134712262 /nfs/dbraw/zinc/71/22/62/134712262.db2.gz OGPHKXUHCSKLDG-GOSISDBHSA-N 0 0 321.380 2.414 50 30 DEEARN CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc2ccc(C)cc2[nH]c1=O ZINC000004864476 401727445 /nfs/dbraw/zinc/72/74/45/401727445.db2.gz BIZFAFVLKPNNBX-OAHLLOKOSA-N 0 0 311.341 2.053 50 30 DEEARN C=CCNC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C ZINC000005528867 401729945 /nfs/dbraw/zinc/72/99/45/401729945.db2.gz HJDTYUCWQICDMF-DOMZBBRYSA-N 0 0 302.399 2.337 50 30 DEEARN COc1ccc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC ZINC000006857143 401733410 /nfs/dbraw/zinc/73/34/10/401733410.db2.gz MRVWDNAHKCZJAY-AWEZNQCLSA-N 0 0 306.387 2.086 50 30 DEEARN C=CCN(C(=O)COc1ccccc1C(N)=O)c1ccccc1 ZINC000007152770 401737459 /nfs/dbraw/zinc/73/74/59/401737459.db2.gz UACAMQBKIFXGCE-UHFFFAOYSA-N 0 0 310.353 2.384 50 30 DEEARN COc1ccc(CCNS(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000007374918 401739114 /nfs/dbraw/zinc/73/91/14/401739114.db2.gz KCYCEJHUTYDZHJ-UHFFFAOYSA-N 0 0 316.382 2.088 50 30 DEEARN CN(c1ccc(C#N)cn1)[C@H]1CCN(c2ccccc2F)C1=O ZINC000071902809 401695305 /nfs/dbraw/zinc/69/53/05/401695305.db2.gz PZFLJKONSOKFKT-HNNXBMFYSA-N 0 0 310.332 2.334 50 30 DEEARN C[C@@H](c1cccnc1)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000071908183 401695882 /nfs/dbraw/zinc/69/58/82/401695882.db2.gz LSPQWBRHPIUKDY-HNNXBMFYSA-N 0 0 320.396 2.472 50 30 DEEARN O=C1O[C@H](Cc2ccncc2)C(=O)C1=C1SCCCS1 ZINC000000383988 401696124 /nfs/dbraw/zinc/69/61/24/401696124.db2.gz GYZMUAOFINVLEF-SNVBAGLBSA-N 0 0 307.396 2.200 50 30 DEEARN COc1ccc2[nH]c3c(ncn(/N=C/c4cccnc4)c3=O)c2c1 ZINC000000499456 401699463 /nfs/dbraw/zinc/69/94/63/401699463.db2.gz YNLSVOAICMTDBL-AWQFTUOYSA-N 0 0 319.324 2.164 50 30 DEEARN CCC(=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)N1CCCC1 ZINC000000508016 401699618 /nfs/dbraw/zinc/69/96/18/401699618.db2.gz DIXAWOKKVCXKMB-FZDNWWAKSA-N 0 0 307.390 2.104 50 30 DEEARN COc1c(Cl)cc(Cl)cc1C(=O)Nc1nnnn1C ZINC000000514932 401700229 /nfs/dbraw/zinc/70/02/29/401700229.db2.gz KJJVHRGUAINMAG-UHFFFAOYSA-N 0 0 302.121 2.162 50 30 DEEARN COc1ccc(C2N=NC(=S)N2N=Cc2cccn2C)cc1 ZINC000001306472 401705332 /nfs/dbraw/zinc/70/53/32/401705332.db2.gz AKXBGZCMRGAQSW-MHWRWJLKSA-N 0 0 313.386 2.463 50 30 DEEARN C#CCN1CCC(C(=O)OCC(=O)c2cc(C)sc2C)CC1 ZINC000072290035 401706823 /nfs/dbraw/zinc/70/68/23/401706823.db2.gz HVWOKYRTTCGASJ-UHFFFAOYSA-N 0 0 319.426 2.436 50 30 DEEARN C#Cc1cccc(N(Cc2ccco2)S(=O)(=O)N(C)C)c1 ZINC000072297051 401707870 /nfs/dbraw/zinc/70/78/70/401707870.db2.gz BXPGQATXTIIWJC-UHFFFAOYSA-N 0 0 304.371 2.074 50 30 DEEARN N#Cc1ncn(CC(=O)N[C@H](c2cccs2)c2ccccc2)n1 ZINC000014144258 401807341 /nfs/dbraw/zinc/80/73/41/401807341.db2.gz YWXDXSSVZMEDJX-INIZCTEOSA-N 0 0 323.381 2.117 50 30 DEEARN C[C@H](C#N)Sc1ccc(S(=O)(=O)N2CCCCC2)cn1 ZINC000008392830 401752323 /nfs/dbraw/zinc/75/23/23/401752323.db2.gz RGKAJXAQJGQCTK-LLVKDONJSA-N 0 0 311.432 2.260 50 30 DEEARN COc1cc(C#N)ccc1OC[C@H](O)COc1ccc(C#N)cc1 ZINC000008708205 401755157 /nfs/dbraw/zinc/75/51/57/401755157.db2.gz CKEULJDUUWYXEZ-OAHLLOKOSA-N 0 0 324.336 2.257 50 30 DEEARN C=CCN1c2cc(NC(=O)COC)ccc2OCC(C)(C)C1=O ZINC000008959594 401758136 /nfs/dbraw/zinc/75/81/36/401758136.db2.gz IBBHVPSOYQSXQD-UHFFFAOYSA-N 0 0 318.373 2.209 50 30 DEEARN O=C1CCCC2=Nc3nnnn3[C@H](c3cccc(Cl)c3)C12 ZINC000012348973 401784166 /nfs/dbraw/zinc/78/41/66/401784166.db2.gz JICDWVZSYJNFPF-CYBMUJFWSA-N 0 0 301.737 2.349 50 30 DEEARN Cc1cc([C@H]2CCCN2S(=O)(=O)c2cccc(C#N)c2)no1 ZINC000012943937 401794309 /nfs/dbraw/zinc/79/43/09/401794309.db2.gz KESDILAPLUBSAY-OAHLLOKOSA-N 0 0 317.370 2.381 50 30 DEEARN Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1Cc1ccccc1 ZINC000012982306 401794730 /nfs/dbraw/zinc/79/47/30/401794730.db2.gz LCZQCTAMBJHILO-UHFFFAOYSA-N 0 0 319.368 2.499 50 30 DEEARN C=CCSc1c(C(C)C)cnc2c1c(=O)n(C)c(=O)n2C ZINC000015883451 401818908 /nfs/dbraw/zinc/81/89/08/401818908.db2.gz RHWYUOPMWGEAHO-UHFFFAOYSA-N 0 0 305.403 2.034 50 30 DEEARN C[C@H]1C2C(=O)C[C@H](c3cccs3)CC2=Nc2nc(N)nn21 ZINC000018197846 401821463 /nfs/dbraw/zinc/82/14/63/401821463.db2.gz HBNCTPAQPJPAGQ-JGVFFNPUSA-N 0 0 301.375 2.309 50 30 DEEARN N#Cc1ccccc1COC(=O)c1ccc(N2CCOCC2)nc1 ZINC000021590576 401825765 /nfs/dbraw/zinc/82/57/65/401825765.db2.gz XLHWABDHLABVDG-UHFFFAOYSA-N 0 0 323.352 2.147 50 30 DEEARN COC(=O)c1ccc(CCNC(=O)c2cccc(C#N)c2)cc1 ZINC000025076144 401830684 /nfs/dbraw/zinc/83/06/84/401830684.db2.gz JHQBZSOESRMOCB-UHFFFAOYSA-N 0 0 308.337 2.317 50 30 DEEARN N#Cc1ccc(CN2CCC[C@@H]2C(=O)NCc2ccco2)cc1 ZINC000031557446 401871473 /nfs/dbraw/zinc/87/14/73/401871473.db2.gz DNKSDNQLWDJVIT-QGZVFWFLSA-N 0 0 309.369 2.432 50 30 DEEARN C[C@H](C(=O)Nc1nccs1)N(C)Cc1cccc(C#N)c1 ZINC000026329955 401839893 /nfs/dbraw/zinc/83/98/93/401839893.db2.gz LOUQXRDRXRCGJG-LLVKDONJSA-N 0 0 300.387 2.474 50 30 DEEARN COc1ccccc1[C@H](C#N)NC(=O)c1cccc2c1OCCO2 ZINC000078727170 401863743 /nfs/dbraw/zinc/86/37/43/401863743.db2.gz NVCVJNRFLTUYJL-AWEZNQCLSA-N 0 0 324.336 2.461 50 30 DEEARN COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1OS(C)(=O)=O ZINC000043198762 401937230 /nfs/dbraw/zinc/93/72/30/401937230.db2.gz YVMVFYORVWQILZ-NEPJUHHUSA-N 0 0 304.408 2.255 50 30 DEEARN CC(C)c1cc(C(=O)Nc2nn(C(C)C)cc2C#N)n(C)n1 ZINC000084622449 401907872 /nfs/dbraw/zinc/90/78/72/401907872.db2.gz USAFINVGGRVEKD-UHFFFAOYSA-N 0 0 300.366 2.445 50 30 DEEARN CNC(=O)CN(C)c1c(C#N)cnc2c(F)ccc(Cl)c21 ZINC000044974943 401952194 /nfs/dbraw/zinc/95/21/94/401952194.db2.gz ZPRFKVYZYUIVDS-UHFFFAOYSA-N 0 0 306.728 2.081 50 30 DEEARN COCc1cccc(CNC(=O)CNc2ccc(C#N)cc2)c1 ZINC000044980071 401953195 /nfs/dbraw/zinc/95/31/95/401953195.db2.gz ITSZPMGGGWAJDY-UHFFFAOYSA-N 0 0 309.369 2.433 50 30 DEEARN N#Cc1cc(CN2CCN(Cc3cccnc3)CC2)ccc1F ZINC000091077540 401992640 /nfs/dbraw/zinc/99/26/40/401992640.db2.gz GGPUPNPZIYOAQE-UHFFFAOYSA-N 0 0 310.376 2.410 50 30 DEEARN COCc1nccc([C@@H]2CCCN(c3ccc(C#N)cn3)C2)n1 ZINC000089420483 401946340 /nfs/dbraw/zinc/94/63/40/401946340.db2.gz DXBQLTXSLIKBDK-CQSZACIVSA-N 0 0 309.373 2.274 50 30 DEEARN CCC[C@@H](C)NC(=O)[C@H]1CCCN(c2ncccc2C#N)C1 ZINC000050934028 402030529 /nfs/dbraw/zinc/03/05/29/402030529.db2.gz FWJNBCCGOPGXKM-HIFRSBDPSA-N 0 0 300.406 2.474 50 30 DEEARN COC(=O)C[C@H]1CSCCN1Cc1ccc(F)c(C#N)c1 ZINC000095966695 402037773 /nfs/dbraw/zinc/03/77/73/402037773.db2.gz YIERWOWVCJWRHD-ZDUSSCGKSA-N 0 0 308.378 2.178 50 30 DEEARN C[C@H]1CN(c2ccc(CNc3ncccc3C#N)cn2)CCO1 ZINC000052245531 402040921 /nfs/dbraw/zinc/04/09/21/402040921.db2.gz WRLWOVODHBZDTR-ZDUSSCGKSA-N 0 0 309.373 2.185 50 30 DEEARN Cc1nnc(NCc2ccc(-n3cncn3)cc2)c(C#N)c1C ZINC000052324905 402041808 /nfs/dbraw/zinc/04/18/08/402041808.db2.gz NHOPWCDIQFFMKJ-UHFFFAOYSA-N 0 0 305.345 2.158 50 30 DEEARN N#Cc1nc(N)n(CCOc2ccc(F)cc2Cl)c1C#N ZINC000095988633 402043093 /nfs/dbraw/zinc/04/30/93/402043093.db2.gz PGODGSTUHWXLCF-UHFFFAOYSA-N 0 0 305.700 2.080 50 30 DEEARN C#CCN1CCN(C[C@H]2CO[C@@H](c3ccc(Cl)cc3)O2)CC1 ZINC000095992679 402044281 /nfs/dbraw/zinc/04/42/81/402044281.db2.gz QDRYXSBMYYDPNT-DLBZAZTESA-N 0 0 320.820 2.005 50 30 DEEARN COc1ccccc1C[C@@H](C)CC(=O)NC1(C#N)CCOCC1 ZINC000096406414 402078867 /nfs/dbraw/zinc/07/88/67/402078867.db2.gz HLIRHWDMZHIPIX-CQSZACIVSA-N 0 0 316.401 2.453 50 30 DEEARN CCC[C@@H](C#N)NC(=O)c1cccc(OCC(F)(F)F)n1 ZINC000096416961 402081762 /nfs/dbraw/zinc/08/17/62/402081762.db2.gz PJEVTTIDESUZHV-VIFPVBQESA-N 0 0 301.268 2.445 50 30 DEEARN CCC[C@@H](C#N)NC(=O)C[C@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000096420733 402082870 /nfs/dbraw/zinc/08/28/70/402082870.db2.gz ANLHRFGWRDMGKA-CABCVRRESA-N 0 0 322.453 2.263 50 30 DEEARN CC(C)c1nc(C(=O)NC2(C#N)CC2)nn1-c1ccccc1F ZINC000096426525 402083977 /nfs/dbraw/zinc/08/39/77/402083977.db2.gz STIDWEJNEWJUEZ-UHFFFAOYSA-N 0 0 313.336 2.316 50 30 DEEARN CC[C@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1nccs1 ZINC000096475048 402093677 /nfs/dbraw/zinc/09/36/77/402093677.db2.gz VPZCSYZXKFUXIP-LBPRGKRZSA-N 0 0 314.366 2.491 50 30 DEEARN C[C@H](CC#N)N(C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057909547 402098368 /nfs/dbraw/zinc/09/83/68/402098368.db2.gz LEQPKEZOULVXRO-CYBMUJFWSA-N 0 0 310.419 2.093 50 30 DEEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)N1CC[C@H](O)C1 ZINC000097085211 402105259 /nfs/dbraw/zinc/10/52/59/402105259.db2.gz XJKKCVIUFHIJBS-KRWDZBQOSA-N 0 0 307.353 2.080 50 30 DEEARN Cc1cc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)on1 ZINC000054345263 402066522 /nfs/dbraw/zinc/06/65/22/402066522.db2.gz WSNOYVRFLJNXBO-OAHLLOKOSA-N 0 0 316.405 2.213 50 30 DEEARN N#Cc1ccc(CNC(=O)c2ccccc2-c2nc[nH]n2)cc1 ZINC000097675480 402130106 /nfs/dbraw/zinc/13/01/06/402130106.db2.gz KIOIBCSZMQHCSX-UHFFFAOYSA-N 0 0 303.325 2.273 50 30 DEEARN CC1(C)CC(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)C1 ZINC000100441134 402141226 /nfs/dbraw/zinc/14/12/26/402141226.db2.gz GYRSECPXJLFJST-UHFFFAOYSA-N 0 0 301.342 2.347 50 30 DEEARN N#Cc1cccnc1N1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 ZINC000107362547 402230742 /nfs/dbraw/zinc/23/07/42/402230742.db2.gz XJKQJMGWNXAIQE-QZTJIDSGSA-N 0 0 320.396 2.043 50 30 DEEARN CC[C@](C)(NC(=O)CSc1ccc(C#N)cc1)C(=O)OC ZINC000069615938 402234569 /nfs/dbraw/zinc/23/45/69/402234569.db2.gz FRRTXQHAIZHTJJ-HNNXBMFYSA-N 0 0 306.387 2.108 50 30 DEEARN C[C@@H]1C[C@H](C)CN(C(=O)Cn2cc(C#N)c(=O)c3ccccc32)C1 ZINC000069741541 402242639 /nfs/dbraw/zinc/24/26/39/402242639.db2.gz HSECFIWYSWNCDP-OKILXGFUSA-N 0 0 323.396 2.378 50 30 DEEARN C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H](C)CO1 ZINC000106074069 402212737 /nfs/dbraw/zinc/21/27/37/402212737.db2.gz MYBYRGUCMRWGMJ-UWVGGRQHSA-N 0 0 314.794 2.010 50 30 DEEARN N#Cc1ccccc1Cn1nc(-c2cccnc2)n(C2CC2)c1=O ZINC000207956573 402277423 /nfs/dbraw/zinc/27/74/23/402277423.db2.gz NQGBMOPGJKVNKH-UHFFFAOYSA-N 0 0 317.352 2.362 50 30 DEEARN CC[C@@H](NC(=O)c1cccc(C#CC(C)(C)O)c1)C1CC(O)C1 ZINC000222739639 402308800 /nfs/dbraw/zinc/30/88/00/402308800.db2.gz CTBUQPNCCYXHDA-OFLPRAFFSA-N 0 0 315.413 2.088 50 30 DEEARN Cc1ccc(O[C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)nn1 ZINC000225462279 402318425 /nfs/dbraw/zinc/31/84/25/402318425.db2.gz QAODSEZFHRQHGF-INIZCTEOSA-N 0 0 322.368 2.340 50 30 DEEARN CC[C@]1(C)NC(=O)N(N=CC=Cc2ccccc2OC)C1=O ZINC000245285167 402452886 /nfs/dbraw/zinc/45/28/86/402452886.db2.gz WDVOMVDHSGYROV-DTKDMJHYSA-N 0 0 301.346 2.415 50 30 DEEARN C[C@@H]1CN(C(=O)COc2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 ZINC000170603193 402506612 /nfs/dbraw/zinc/50/66/12/402506612.db2.gz ONQIQICSOAGUJC-GHMZBOCLSA-N 0 0 308.765 2.226 50 30 DEEARN CC1=CC(=O)C=CC1=NOS(=O)(=O)c1ccc(Cl)cc1 ZINC000252621136 402659452 /nfs/dbraw/zinc/65/94/52/402659452.db2.gz MTRHNQMFKSDEEF-UHFFFAOYSA-N 0 0 311.746 2.487 50 30 DEEARN COc1cc2c(cc1OC)C1=CC(=NO)C(=O)N1C(C)(C)C2 ZINC000252625563 402659774 /nfs/dbraw/zinc/65/97/74/402659774.db2.gz QMSRZJONPMZOFQ-UHFFFAOYSA-N 0 0 302.330 2.052 50 30 DEEARN C[C@@H](CCC#N)Sc1nnnn1-c1ccc2c(c1)OCCO2 ZINC000252498987 402656756 /nfs/dbraw/zinc/65/67/56/402656756.db2.gz RSQUZUXUGYAKIK-JTQLQIEISA-N 0 0 317.374 2.218 50 30 DEEARN Cc1nnc(NCCCc2nn(-c3ccccc3)c(N)c2C#N)o1 ZINC000283684484 403215016 /nfs/dbraw/zinc/21/50/16/403215016.db2.gz YCPTXGJOBJKQEI-UHFFFAOYSA-N 0 0 323.360 2.062 50 30 DEEARN Cc1nccn1CC1CCN(C(=O)c2ccc(C#N)nc2)CC1 ZINC000299793085 403577301 /nfs/dbraw/zinc/57/73/01/403577301.db2.gz JMZZEEKTRQLWHH-UHFFFAOYSA-N 0 0 309.373 2.011 50 30 DEEARN Cc1nc(NC(=O)N(C)Cc2cnc(N(C)C)nc2)sc1C ZINC000329494328 404355249 /nfs/dbraw/zinc/35/52/49/404355249.db2.gz IIZHMOKQOKWOPS-UHFFFAOYSA-N 0 0 320.422 2.293 50 30 DEEARN COc1nc(N)c(S(=O)(=O)c2ccc(Cl)cc2)cc1C#N ZINC000020366053 286553856 /nfs/dbraw/zinc/55/38/56/286553856.db2.gz UWRXUPADVVOYQQ-UHFFFAOYSA-N 0 0 323.761 2.030 50 30 DEEARN CC(C)(C)OC(=O)C[C@H]1CCCCN1c1cncc(C#N)n1 ZINC000585118040 405870977 /nfs/dbraw/zinc/87/09/77/405870977.db2.gz WCHGIVPKXLKFHP-CYBMUJFWSA-N 0 0 302.378 2.439 50 30 DEEARN O=[N+]([O-])c1ccccc1C=NN1CCN(c2ccccn2)CC1 ZINC000238923871 225213778 /nfs/dbraw/zinc/21/37/78/225213778.db2.gz PURCLPLAJBDPSN-UHFFFAOYSA-N 0 0 311.345 2.146 50 30 DEEARN NC(=S)C(=NNc1ccc(Cl)cc1)C(=O)N1CCCC1 ZINC000254744071 225251209 /nfs/dbraw/zinc/25/12/09/225251209.db2.gz NGOQAHDARRJWDN-UHFFFAOYSA-N 0 0 310.810 2.016 50 30 DEEARN N#Cc1cccnc1N1CCC(NC(=O)C[C@@H]2C=CCC2)CC1 ZINC000299773410 229420817 /nfs/dbraw/zinc/42/08/17/229420817.db2.gz AKPBQNLFSKUOJZ-CQSZACIVSA-N 0 0 310.401 2.395 50 30 DEEARN N#Cc1cccnc1N1CCC[C@H](C(=O)Nc2nccs2)C1 ZINC000048367932 424832669 /nfs/dbraw/zinc/83/26/69/424832669.db2.gz UPHTYGDYXAXAMU-LBPRGKRZSA-N 0 0 313.386 2.265 50 30 DEEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000048288697 424831900 /nfs/dbraw/zinc/83/19/00/424831900.db2.gz ONIPVYDBRFPXAK-UHFFFAOYSA-N 0 0 322.368 2.386 50 30 DEEARN Cc1cc(C(F)(F)F)c(C#N)c(SCCS(C)(=O)=O)n1 ZINC000049001904 424835763 /nfs/dbraw/zinc/83/57/63/424835763.db2.gz AYMZAJDUMJLXSF-UHFFFAOYSA-N 0 0 324.349 2.417 50 30 DEEARN CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(C#N)c(C)n1 ZINC000103259529 424848421 /nfs/dbraw/zinc/84/84/21/424848421.db2.gz OCHPIQHJLMHLOW-INIZCTEOSA-N 0 0 318.336 2.483 50 30 DEEARN N#CC(C(=O)N1CCSCC1)=C(O)C=Cc1ccc(F)cc1 ZINC000104131261 424849108 /nfs/dbraw/zinc/84/91/08/424849108.db2.gz QMNDVUBSSMFEJI-JHAQOBCDSA-N 0 0 318.373 2.123 50 30 DEEARN N#CC(C(=O)NC1CCCCC1)C(=O)[C@H]1CC1(Cl)Cl ZINC000105262071 424849717 /nfs/dbraw/zinc/84/97/17/424849717.db2.gz QSLFFTDATZOXQE-NXEZZACHSA-N 0 0 303.189 2.338 50 30 DEEARN CN1/C(=C\c2ccccc2O)C(=O)c2ccccc2S1(=O)=O ZINC000009420540 277005113 /nfs/dbraw/zinc/00/51/13/277005113.db2.gz AARDNNPUTFYING-RAXLEYEMSA-N 0 0 315.350 2.250 50 30 DEEARN CN1C(=O)c2cccc(NC(=O)c3ccc(C#N)cc3)c2C1=O ZINC000004263806 277021820 /nfs/dbraw/zinc/02/18/20/277021820.db2.gz PWWDZGKLZJMPRS-UHFFFAOYSA-N 0 0 305.293 2.036 50 30 DEEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(F)cc1 ZINC000004716168 277873054 /nfs/dbraw/zinc/87/30/54/277873054.db2.gz BPJBQPAUKIGJRG-AWEZNQCLSA-N 0 0 314.320 2.435 50 30 DEEARN Cc1cc(C)nc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)n1 ZINC000020591081 278681987 /nfs/dbraw/zinc/68/19/87/278681987.db2.gz FHWVZMXSFJWQKQ-UHFFFAOYSA-N 0 0 322.416 2.304 50 30 DEEARN C[C@H]1SC(/N=C/c2ccc(Br)cc2)=NNC1=O ZINC000015922268 280086727 /nfs/dbraw/zinc/08/67/27/280086727.db2.gz GJRZCFSIELGOPP-NRLRWNIESA-N 0 0 312.192 2.391 50 30 DEEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2cccc(O)c2)C1 ZINC000012349012 280892309 /nfs/dbraw/zinc/89/23/09/280892309.db2.gz UTGLZCSOKFFZOI-CQSZACIVSA-N 0 0 311.345 2.037 50 30 DEEARN N#CC1(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCC1 ZINC000084340907 294795830 /nfs/dbraw/zinc/79/58/30/294795830.db2.gz RMZJSVSTDMXGOL-UHFFFAOYSA-N 0 0 314.345 2.371 50 30 DEEARN N#Cc1c(N)sc2c1CCN(c1ncccc1[N+](=O)[O-])C2 ZINC000018175329 294864615 /nfs/dbraw/zinc/86/46/15/294864615.db2.gz BERLTOGSMRCZHB-UHFFFAOYSA-N 0 0 301.331 2.068 50 30 DEEARN NC1=C([N+](=O)[O-])[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)O1 ZINC000000481892 295209527 /nfs/dbraw/zinc/20/95/27/295209527.db2.gz LJEABRNOCLBOFA-LBPRGKRZSA-N 0 0 304.277 2.351 50 30 DEEARN C#C[C@H](NC(=O)N1CCN(C(C)=O)C2(CCCCC2)C1)C(C)C ZINC000253430774 334915009 /nfs/dbraw/zinc/91/50/09/334915009.db2.gz LOHMSGPVJQOVBT-INIZCTEOSA-N 0 0 319.449 2.221 50 30 DEEARN CC(C)(C)c1ccc(C(=O)NCC(=O)N[C@H](C#N)C2CC2)cc1 ZINC000097378183 337382644 /nfs/dbraw/zinc/38/26/44/337382644.db2.gz SVDQQDVGOSFFCA-OAHLLOKOSA-N 0 0 313.401 2.132 50 30 DEEARN COCCc1ccc(S(=O)(=O)N(C)[C@](C)(C#N)C2CC2)cc1 ZINC000252484825 337383726 /nfs/dbraw/zinc/38/37/26/337383726.db2.gz GIWIWMSWNVPXBT-MRXNPFEDSA-N 0 0 322.430 2.188 50 30 DEEARN C#CCSc1nncn1C(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000033368078 518339861 /nfs/dbraw/zinc/33/98/61/518339861.db2.gz JPKRENFUAGYWNH-SREVYHEPSA-N 0 0 314.326 2.265 50 30 DEEARN C=CCN1C(=O)c2ccccc2[C@H]1C(=O)NCc1cccnc1 ZINC000000218274 518853398 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C=C(C)CNC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC12CCOCC2 ZINC000585114151 789699826 /nfs/dbraw/zinc/69/98/26/789699826.db2.gz PLPAHFVLBOVKNI-CYBMUJFWSA-N 0 0 324.421 2.095 50 30 DEEARN COC[C@H](CCO)Nc1ccc(C#N)c(Br)c1F ZINC000228296303 796667361 /nfs/dbraw/zinc/66/73/61/796667361.db2.gz JBWBMELORUWPCN-VIFPVBQESA-N 0 0 317.158 2.269 50 30 DEEARN CC(C)(O)C#Cc1ccc(C(=O)NCCSC(F)(F)F)o1 ZINC001506401910 1061943071 /nfs/dbraw/zinc/94/30/71/1061943071.db2.gz GWGYQUKDUTVBQH-UHFFFAOYSA-N 0 0 321.320 2.385 50 30 DEEARN C=CCN1C[C@@H](C(=O)N(C)Cc2ccc3ccccc3n2)CC1=O ZINC000820474720 1090548731 /nfs/dbraw/zinc/54/87/31/1090548731.db2.gz ALFNQAVXSWOEHW-HNNXBMFYSA-N 0 0 323.396 2.228 50 30 DEEARN C[S@@](=O)C[C@@H](NC(=O)c1sccc1C#N)c1ccccc1 ZINC000078972201 185138168 /nfs/dbraw/zinc/13/81/68/185138168.db2.gz DKFIWYHPGHXOJD-ASSNKEHSSA-N 0 0 318.423 2.469 50 30 DEEARN C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H](C#N)CCC#N ZINC000079031470 185147547 /nfs/dbraw/zinc/14/75/47/185147547.db2.gz VZZHWSKFIXVCQX-KGLIPLIRSA-N 0 0 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N#Cc1cccc(C(=O)NC[C@@]2(O)CCc3ccccc3C2)c1 ZINC000085559768 192515575 /nfs/dbraw/zinc/51/55/75/192515575.db2.gz WRHPGSJCKSZUFQ-LJQANCHMSA-N 0 0 306.365 2.208 50 30 DEEARN Cc1[nH]c(CN2CCN(Cc3cccc(O)c3)CC2)cc1C#N ZINC000584900500 357330462 /nfs/dbraw/zinc/33/04/62/357330462.db2.gz NYNGWLRXGBLSKI-UHFFFAOYSA-N 0 0 310.401 2.218 50 30 DEEARN C/C(=C\c1ccc(F)cc1)C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 ZINC000585139870 357338089 /nfs/dbraw/zinc/33/80/89/357338089.db2.gz LNWJAZPEAPXMHS-RTGRKSDTSA-N 0 0 313.376 2.428 50 30 DEEARN Cc1nsc(N2CCN(c3ncccc3F)CC2)c1C#N ZINC000241231113 202461929 /nfs/dbraw/zinc/46/19/29/202461929.db2.gz KSELPIARNYKSEJ-UHFFFAOYSA-N 0 0 303.366 2.184 50 30 DEEARN CN([C@](C)(C#N)C1CC1)S(=O)(=O)c1cccc2nsnc21 ZINC000194816364 201293210 /nfs/dbraw/zinc/29/32/10/201293210.db2.gz VVKFDKBOPOLORK-CYBMUJFWSA-N 0 0 322.415 2.004 50 30 DEEARN COc1ccccc1C(=O)NCCC(=O)Nc1cccc(C#N)c1 ZINC000006786720 181388139 /nfs/dbraw/zinc/38/81/39/181388139.db2.gz LGFJKHQPXJSDTO-UHFFFAOYSA-N 0 0 323.352 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30 DEEARN COc1ccc(S[C@@H](C)C(=O)n2ncc(C#N)c2N)cc1 ZINC000057556654 184042123 /nfs/dbraw/zinc/04/21/23/184042123.db2.gz LQKPWZGRJNGGGN-VIFPVBQESA-N 0 0 302.359 2.167 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)c1nn2c(nc(C)cc2=O)s1 ZINC000057990969 184065424 /nfs/dbraw/zinc/06/54/24/184065424.db2.gz KLZNLXMXJVMTMD-UHFFFAOYSA-N 0 0 324.409 2.408 50 30 DEEARN C[C@@H]1CN(C(=O)CCNc2c(F)cc(C#N)cc2F)C[C@H](C)O1 ZINC000058191994 184085901 /nfs/dbraw/zinc/08/59/01/184085901.db2.gz SFJSJHWCDOYGHS-PHIMTYICSA-N 0 0 323.343 2.274 50 30 DEEARN CS[C@H](C)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000058209934 184087999 /nfs/dbraw/zinc/08/79/99/184087999.db2.gz APRWFYVCXSDDJJ-SECBINFHSA-N 0 0 301.375 2.016 50 30 DEEARN C=CCN(CC(F)(F)F)C(=O)[C@H]1COc2ccccc2O1 ZINC000058364005 184108933 /nfs/dbraw/zinc/10/89/33/184108933.db2.gz XROQTZFTXXTFLN-GFCCVEGCSA-N 0 0 301.264 2.403 50 30 DEEARN O=C(COCC(F)(F)F)Nc1n[nH]c(-c2ccccn2)n1 ZINC000058330709 184106249 /nfs/dbraw/zinc/10/62/49/184106249.db2.gz AOTICAYJUQYFIT-UHFFFAOYSA-N 0 0 301.228 2.034 50 30 DEEARN C[C@@](C#N)(NC(=O)CN1CCC[C@H](C(F)(F)F)C1)C1CC1 ZINC000058345036 184107025 /nfs/dbraw/zinc/10/70/25/184107025.db2.gz DDZZRLUULKLOCZ-AAEUAGOBSA-N 0 0 303.328 2.069 50 30 DEEARN C=CCNC(=O)c1nc(-c2nc(-c3ccccn3)no2)cs1 ZINC000062007392 184201023 /nfs/dbraw/zinc/20/10/23/184201023.db2.gz IYCHFKQTCANBKU-UHFFFAOYSA-N 0 0 313.342 2.171 50 30 DEEARN C=C(Br)CSc1nnc(N2CCOCC2)s1 ZINC000063131013 184272399 /nfs/dbraw/zinc/27/23/99/184272399.db2.gz WWMZHCLFKXAVHG-UHFFFAOYSA-N 0 0 322.253 2.375 50 30 DEEARN C[C@@H](CC#N)NC(=O)c1cnn2c1nccc2-c1ccccc1 ZINC000064318143 184294455 /nfs/dbraw/zinc/29/44/55/184294455.db2.gz MOGGOPLURXJGQQ-LBPRGKRZSA-N 0 0 305.341 2.428 50 30 DEEARN Cc1nc(CN(c2cccc(C#N)c2)S(C)(=O)=O)oc1C ZINC000067712181 184480896 /nfs/dbraw/zinc/48/08/96/184480896.db2.gz TWQHQRKIFAELPE-UHFFFAOYSA-N 0 0 305.359 2.129 50 30 DEEARN CCOc1ccc(-c2nnc(SCCCC#N)n2N)cc1 ZINC000023006855 257269041 /nfs/dbraw/zinc/26/90/41/257269041.db2.gz UWBVINBHPJCMLW-UHFFFAOYSA-N 0 0 303.391 2.453 50 30 DEEARN CCc1ccc(C(=O)N2CCN(C[C@H](C#N)CCC#N)CC2)cc1 ZINC000028922396 257269601 /nfs/dbraw/zinc/26/96/01/257269601.db2.gz JHKVGRBUFHLYLL-KRWDZBQOSA-N 0 0 324.428 2.450 50 30 DEEARN Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@@H]2O[N+](=O)[O-])cc1 ZINC000003086352 292185127 /nfs/dbraw/zinc/18/51/27/292185127.db2.gz JCTMIUYRHYCHTH-STQMWFEESA-N 0 0 315.347 2.220 50 30 DEEARN O=C1CSC(=S)N1/N=C\c1ccc(N2CCCC2)cc1 ZINC000004676179 401726782 /nfs/dbraw/zinc/72/67/82/401726782.db2.gz KVORTYUZRHVOIP-DHDCSXOGSA-N 0 0 305.428 2.481 50 30 DEEARN Nc1ncnc(N=NCc2ccc(OC(F)F)cc2)c1[N+](=O)[O-] ZINC000005446940 401729565 /nfs/dbraw/zinc/72/95/65/401729565.db2.gz UJVQPRMBQSGFQV-BLLMUTORSA-N 0 0 324.247 2.014 50 30 DEEARN CC(C)CCNC(=O)NC(=O)CC1C(=O)CC(C)(C)CC1=O ZINC000006566803 401731467 /nfs/dbraw/zinc/73/14/67/401731467.db2.gz OJIPFDXJDCNWJI-UHFFFAOYSA-N 0 0 310.394 2.450 50 30 DEEARN COc1ccc(CNC(=O)CSc2ncccc2C#N)cc1 ZINC000007051634 401735680 /nfs/dbraw/zinc/73/56/80/401735680.db2.gz VMXOPNGLGLXEQX-UHFFFAOYSA-N 0 0 313.382 2.370 50 30 DEEARN O=C(N=C1NCCCCCN1)c1ccc(Br)cc1 ZINC000000045439 401687557 /nfs/dbraw/zinc/68/75/57/401687557.db2.gz ICTXBMZNZZEBSS-UHFFFAOYSA-N 0 0 310.195 2.308 50 30 DEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1 ZINC000000062224 401687674 /nfs/dbraw/zinc/68/76/74/401687674.db2.gz HEHCCPXEJSZVSO-CYBMUJFWSA-N 0 0 317.316 2.290 50 30 DEEARN COc1cc([C@H]2NC(=O)N(C)C3=C2C(=O)CCC3)ccc1O ZINC000000067200 401687774 /nfs/dbraw/zinc/68/77/74/401687774.db2.gz SLLDLPLLJPOJIP-OAHLLOKOSA-N 0 0 302.330 2.104 50 30 DEEARN CN(C)/N=C1\C[C@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N ZINC000000268112 401692816 /nfs/dbraw/zinc/69/28/16/401692816.db2.gz CXUJDDXXXCSOIH-CVZTXRPJSA-N 0 0 302.341 2.159 50 30 DEEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000000366892 401695697 /nfs/dbraw/zinc/69/56/97/401695697.db2.gz YLPQNPBTLBYVEX-GFCCVEGCSA-N 0 0 310.357 2.400 50 30 DEEARN CC(=O)c1ccc(NN=C(C#N)C(=O)NCc2ccccc2)cc1 ZINC000001020633 401703941 /nfs/dbraw/zinc/70/39/41/401703941.db2.gz CPFQEUZNJCKFMZ-OQKWZONESA-N 0 0 320.352 2.497 50 30 DEEARN C=CCN1C(=O)C(=C2SC(=S)NC2=O)c2ccccc21 ZINC000001160363 401704727 /nfs/dbraw/zinc/70/47/27/401704727.db2.gz YYAVJARNAUEXMK-KHPPLWFESA-N 0 0 302.380 2.078 50 30 DEEARN N#CCSc1nnc(-c2ccccc2Br)n1N ZINC000002766658 401717623 /nfs/dbraw/zinc/71/76/23/401717623.db2.gz UILPRCIATXDOBV-UHFFFAOYSA-N 0 0 310.180 2.037 50 30 DEEARN C=CCN(CC=C)C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002866277 401719549 /nfs/dbraw/zinc/71/95/49/401719549.db2.gz JSBYYLJTMYFZAA-UHFFFAOYSA-N 0 0 305.359 2.284 50 30 DEEARN C=CCNC(=O)c1ccc(NC[C@](C)(O)c2ccsc2)nc1 ZINC000077236474 401806817 /nfs/dbraw/zinc/80/68/17/401806817.db2.gz HTZWHOIDCXYIHQ-INIZCTEOSA-N 0 0 317.414 2.379 50 30 DEEARN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC ZINC000008254381 401750340 /nfs/dbraw/zinc/75/03/40/401750340.db2.gz NKPZAYIMNUUPJK-OAHLLOKOSA-N 0 0 304.346 2.311 50 30 DEEARN CC(=O)/N=c1\c(C#N)cc2c(cc3ccccn3c2=O)n1C(C)C ZINC000008618329 401754355 /nfs/dbraw/zinc/75/43/55/401754355.db2.gz DJLVPQALVXWTTJ-LVZFUZTISA-N 0 0 320.352 2.154 50 30 DEEARN COc1ccc([C@H]2NC(=S)NC(C)=C2C(C)=O)c(OC)c1 ZINC000009357281 401761488 /nfs/dbraw/zinc/76/14/88/401761488.db2.gz DEZAPWFGQBGPCF-CQSZACIVSA-N 0 0 306.387 2.086 50 30 DEEARN Cc1ccc(N2CC[C@@H](NC(=O)c3ccc(C#N)cc3)C2=O)cc1 ZINC000075520741 401761514 /nfs/dbraw/zinc/76/15/14/401761514.db2.gz CWCJDPHZFDLAHH-QGZVFWFLSA-N 0 0 319.364 2.402 50 30 DEEARN CC(=O)c1cc(F)ccc1OCC(=O)N[C@@](C)(C#N)C(C)C ZINC000009725417 401765624 /nfs/dbraw/zinc/76/56/24/401765624.db2.gz OTUWYSXVWRLQHH-INIZCTEOSA-N 0 0 306.337 2.462 50 30 DEEARN N#Cc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)c(F)c1 ZINC000010497383 401770378 /nfs/dbraw/zinc/77/03/78/401770378.db2.gz CGKRGJOKYKOGQI-UHFFFAOYSA-N 0 0 301.321 2.452 50 30 DEEARN N#Cc1ccc(OCCOC(=O)[C@@H]2Cc3ccccc3O2)cc1 ZINC000010618720 401771121 /nfs/dbraw/zinc/77/11/21/401771121.db2.gz PVOPASWAUGJBIW-KRWDZBQOSA-N 0 0 309.321 2.484 50 30 DEEARN CCOC(=O)C(=NNc1cccc(C)c1)c1csc(N)n1 ZINC000012366836 401783674 /nfs/dbraw/zinc/78/36/74/401783674.db2.gz GGOIITPOENQNDB-PDGQHHTCSA-N 0 0 304.375 2.413 50 30 DEEARN CCOC(=O)[C@H]1CCCN(/C=C2\Oc3cc(O)ccc3C2=O)C1 ZINC000012442530 401785627 /nfs/dbraw/zinc/78/56/27/401785627.db2.gz FNYNLGHFMMQRHL-SAIXKJTDSA-N 0 0 317.341 2.084 50 30 DEEARN N#Cc1cccc(COC(=O)CCNC(=O)c2ccccc2)c1 ZINC000012815854 401792319 /nfs/dbraw/zinc/79/23/19/401792319.db2.gz QHCLSJOFGUIFEG-UHFFFAOYSA-N 0 0 308.337 2.422 50 30 DEEARN COc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1O ZINC000015227535 401816678 /nfs/dbraw/zinc/81/66/78/401816678.db2.gz YJSWZTVNYOURFQ-BAQGIRSFSA-N 0 0 312.119 2.479 50 30 DEEARN N#Cc1ccc(C(=O)Nc2cnn(Cc3ccccc3)c2)cn1 ZINC000115039099 401818513 /nfs/dbraw/zinc/81/85/13/401818513.db2.gz VKQIFCLKBCQMCN-UHFFFAOYSA-N 0 0 303.325 2.450 50 30 DEEARN CN(Cc1cccc(C#N)c1)C(=O)c1ccc(NC(N)=O)cc1 ZINC000025104115 401830930 /nfs/dbraw/zinc/83/09/30/401830930.db2.gz NPCBRAUNJWCVCU-UHFFFAOYSA-N 0 0 308.341 2.321 50 30 DEEARN C#Cc1cccc(N(C)C(=O)c2cc(N3CCOCC3)ccn2)c1 ZINC000130700419 401837731 /nfs/dbraw/zinc/83/77/31/401837731.db2.gz IQGTVCWGVKQQHQ-UHFFFAOYSA-N 0 0 321.380 2.176 50 30 DEEARN N#Cc1ccccc1OCC(=O)O[C@@H]1CCC[C@H]1n1cccn1 ZINC000078446300 401851376 /nfs/dbraw/zinc/85/13/76/401851376.db2.gz AKZILGGZPDKBTI-GDBMZVCRSA-N 0 0 311.341 2.471 50 30 DEEARN COC(=O)c1ccc(NCC(=O)Nc2ccccc2C#N)cc1 ZINC000015086572 401816012 /nfs/dbraw/zinc/81/60/12/401816012.db2.gz FYOXGSDDUGBPRB-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN Cc1ccc(CN(C)S(=O)(=O)Cc2ccc(C#N)cc2)o1 ZINC000035125563 401895431 /nfs/dbraw/zinc/89/54/31/401895431.db2.gz MXRJJXXKLNOMMV-UHFFFAOYSA-N 0 0 304.371 2.422 50 30 DEEARN C=CCNC(=O)CSc1ncc2c(n1)CC(C)(C)CC2=O ZINC000036048365 401901143 /nfs/dbraw/zinc/90/11/43/401901143.db2.gz QWKUYGRSCHQVTP-UHFFFAOYSA-N 0 0 305.403 2.026 50 30 DEEARN CC(C)(C)[C@@H](C#N)NC(=O)c1cnc(-c2ncccn2)s1 ZINC000085438260 401916057 /nfs/dbraw/zinc/91/60/57/401916057.db2.gz NTKQIUVSQNLIHB-SNVBAGLBSA-N 0 0 301.375 2.268 50 30 DEEARN C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc2c(c1)NC(=O)CO2 ZINC000089905104 401972366 /nfs/dbraw/zinc/97/23/66/401972366.db2.gz SNGKBXDPTCRBNW-LLVKDONJSA-N 0 0 321.336 2.380 50 30 DEEARN C[C@H](NC(=O)CSCc1ccc(C#N)cc1)c1cn[nH]c1 ZINC000089904518 401972671 /nfs/dbraw/zinc/97/26/71/401972671.db2.gz MVUMPPUGTKLJQG-NSHDSACASA-N 0 0 300.387 2.392 50 30 DEEARN CC(C)C(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000048286478 401997082 /nfs/dbraw/zinc/99/70/82/401997082.db2.gz HNZTUQOALQEGMP-UHFFFAOYSA-N 0 0 316.361 2.207 50 30 DEEARN C=CCOc1ccccc1CNC(=O)NC1(CO)CCCC1 ZINC000095416164 402032475 /nfs/dbraw/zinc/03/24/75/402032475.db2.gz YPOPBBDRZLKEDM-UHFFFAOYSA-N 0 0 304.390 2.356 50 30 DEEARN C=C[C@H](CC(=O)OC[C@H]1CCCN1C(N)=O)c1ccccc1 ZINC000095443305 402033327 /nfs/dbraw/zinc/03/33/27/402033327.db2.gz ADSUXFPXBPWUKI-UKRRQHHQSA-N 0 0 302.374 2.433 50 30 DEEARN CCN(Cc1ccc(C#N)cc1F)C(=O)COC[C@@H]1CCCO1 ZINC000095959087 402036855 /nfs/dbraw/zinc/03/68/55/402036855.db2.gz AWOXDFJSUFEKMP-HNNXBMFYSA-N 0 0 320.364 2.241 50 30 DEEARN C#CCN(c1nccs1)S(=O)(=O)c1cncc(Cl)c1 ZINC000095974099 402039979 /nfs/dbraw/zinc/03/99/79/402039979.db2.gz QKBHPYABOOYEKZ-UHFFFAOYSA-N 0 0 313.791 2.020 50 30 DEEARN C=CCn1nnnc1SCC(=O)c1ccc2c(c1)CCC2 ZINC000064654470 402120579 /nfs/dbraw/zinc/12/05/79/402120579.db2.gz VTDQMIGHLJTBPG-UHFFFAOYSA-N 0 0 300.387 2.323 50 30 DEEARN C[C@@H](c1ccccn1)N(C)S(=O)(=O)c1cccc(F)c1C#N ZINC000096427830 402084267 /nfs/dbraw/zinc/08/42/67/402084267.db2.gz ADIHUFDMJAZQDA-NSHDSACASA-N 0 0 319.361 2.474 50 30 DEEARN C[C@@H](CC#N)N(C)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000096427914 402084783 /nfs/dbraw/zinc/08/47/83/402084783.db2.gz SSTZTUNYPPQENR-ZETCQYMHSA-N 0 0 322.217 2.498 50 30 DEEARN N#Cc1ccc(C(=O)N(CCc2ccccc2)[C@H]2CCOC2)nc1 ZINC000096460273 402091914 /nfs/dbraw/zinc/09/19/14/402091914.db2.gz BWNVZRGBYZTEOI-KRWDZBQOSA-N 0 0 321.380 2.427 50 30 DEEARN C=C(C)COCCNC(=O)c1ccc(Br)c(O)c1 ZINC000096486936 402094946 /nfs/dbraw/zinc/09/49/46/402094946.db2.gz FNVWYSJQCMANHO-UHFFFAOYSA-N 0 0 314.179 2.477 50 30 DEEARN Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N[C@H](C)CC#N)c1 ZINC000096500061 402097630 /nfs/dbraw/zinc/09/76/30/402097630.db2.gz VPNVPPKNJVMYAT-MRVPVSSYSA-N 0 0 317.754 2.137 50 30 DEEARN N#Cc1cc(N2CCC(Nc3cccnn3)CC2)ccc1[N+](=O)[O-] ZINC000097144801 402111482 /nfs/dbraw/zinc/11/14/82/402111482.db2.gz AZGYGMIFABINRF-UHFFFAOYSA-N 0 0 324.344 2.337 50 30 DEEARN COC(=O)[C@]12CCC[C@@H]1CN(c1ccc([N+](=O)[O-])c(C#N)c1)C2 ZINC000097145495 402111572 /nfs/dbraw/zinc/11/15/72/402111572.db2.gz WSCIHHSEPBEEHO-WBMJQRKESA-N 0 0 315.329 2.246 50 30 DEEARN CCCC(=O)N[C@H]1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 ZINC000097144736 402111640 /nfs/dbraw/zinc/11/16/40/402111640.db2.gz DELNJSGENWVTNJ-ZDUSSCGKSA-N 0 0 316.361 2.352 50 30 DEEARN O=C1OC(c2ccccc2)=NC1=NNc1ccc2c(c1)OCCO2 ZINC000100165916 402140033 /nfs/dbraw/zinc/14/00/33/402140033.db2.gz VOJMUTSUYWWFFO-HKWRFOASSA-N 0 0 323.308 2.187 50 30 DEEARN C=CCCO[C@H](C)C(=O)NCc1ccc(OC)c(C(=O)OC)c1 ZINC000069340320 402218998 /nfs/dbraw/zinc/21/89/98/402218998.db2.gz IHVLCDINOVJKPP-GFCCVEGCSA-N 0 0 321.373 2.079 50 30 DEEARN C=C(Br)CN1CCN(C(=O)c2ccc(C)o2)CC1 ZINC000069433694 402223658 /nfs/dbraw/zinc/22/36/58/402223658.db2.gz BFKBGXVAKFFHTA-UHFFFAOYSA-N 0 0 313.195 2.254 50 30 DEEARN N#Cc1cc(Cl)ccc1N1CCC(N2CCNC2=O)CC1 ZINC000069486254 402225744 /nfs/dbraw/zinc/22/57/44/402225744.db2.gz SERYJTKILVTKCG-UHFFFAOYSA-N 0 0 304.781 2.206 50 30 DEEARN Cc1c(C(=O)O[C@H](C)C#N)nnn1-c1cccc2cnccc21 ZINC000069699442 402239358 /nfs/dbraw/zinc/23/93/58/402239358.db2.gz VOZAFAYHNHGZEZ-SNVBAGLBSA-N 0 0 307.313 2.193 50 30 DEEARN C=CCCC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000069918119 402250584 /nfs/dbraw/zinc/25/05/84/402250584.db2.gz DDXACOBULHAHRI-UHFFFAOYSA-N 0 0 314.311 2.110 50 30 DEEARN N#Cc1cc(F)ccc1CSc1nnnn1C1CCOCC1 ZINC000069975669 402253768 /nfs/dbraw/zinc/25/37/68/402253768.db2.gz IHRSZCHZBSGJFU-UHFFFAOYSA-N 0 0 319.365 2.328 50 30 DEEARN CCc1ncc2c(n1)CN(CCOc1cccc(C#N)c1)CC2 ZINC000070036992 402255612 /nfs/dbraw/zinc/25/56/12/402255612.db2.gz NCIWCTYPGPOUEA-UHFFFAOYSA-N 0 0 308.385 2.348 50 30 DEEARN CC(C)(C)C(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1 ZINC000071802013 402279040 /nfs/dbraw/zinc/27/90/40/402279040.db2.gz SWKGDJNFEFUTFC-UHFFFAOYSA-N 0 0 303.381 2.388 50 30 DEEARN CCOC1CCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)CC1 ZINC000071825501 402283404 /nfs/dbraw/zinc/28/34/04/402283404.db2.gz NDTAQNHWLUFRHU-CYBMUJFWSA-N 0 0 302.374 2.353 50 30 DEEARN CN1CC[NH+](CC2CCN(Cc3ccccc3C#N)CC2)CC1 ZINC000215698389 402284932 /nfs/dbraw/zinc/28/49/32/402284932.db2.gz UULCAXCBLFEGQH-UHFFFAOYSA-N 0 0 312.461 2.018 50 30 DEEARN N#Cc1cccc(C(=O)N[C@@H]2CCOC[C@H]2OCC2CCC2)c1 ZINC000220057063 402300180 /nfs/dbraw/zinc/30/01/80/402300180.db2.gz SDJJIHSPICLSTE-IAGOWNOFSA-N 0 0 314.385 2.262 50 30 DEEARN COCc1nc2n(n1)C[C@H](Nc1c(F)cc(C#N)cc1F)CC2 ZINC000161365083 402384741 /nfs/dbraw/zinc/38/47/41/402384741.db2.gz DVLZVSHUBZYQQN-SNVBAGLBSA-N 0 0 319.315 2.001 50 30 DEEARN CC(=O)C[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 ZINC000248289419 402585908 /nfs/dbraw/zinc/58/59/08/402585908.db2.gz JHQIZBXNUJVHRC-ZWKOTPCHSA-N 0 0 300.402 2.342 50 30 biogenic DEEARN C#C[C@H](C)N(C)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 ZINC000252537344 402658520 /nfs/dbraw/zinc/65/85/20/402658520.db2.gz KYTUSCZSYYVKQM-VQISRLSMSA-N 0 0 308.328 2.458 50 30 DEEARN COc1cc2c(cc1OC)C1=C/C(=N/O)C(=O)N1C(C)(C)C2 ZINC000100740574 286257735 /nfs/dbraw/zinc/25/77/35/286257735.db2.gz QMSRZJONPMZOFQ-BOPFTXTBSA-N 0 0 302.330 2.052 50 30 biogenic DEEARN Oc1ccccc1C=NNc1nn2cnnc2c2ccccc21 ZINC000252677996 402660474 /nfs/dbraw/zinc/66/04/74/402660474.db2.gz CEXPLCMGIVXRKM-UHFFFAOYSA-N 0 0 304.313 2.429 50 30 DEEARN C=CCCS(=O)(=O)N1CCC[C@@H](c2noc(C3CC3)n2)C1 ZINC000253431261 402666573 /nfs/dbraw/zinc/66/65/73/402666573.db2.gz QWPRHWIXXWIHMG-GFCCVEGCSA-N 0 0 311.407 2.032 50 30 DEEARN CC(=NNC(=S)NC[C@@H]1CCCO1)c1ccc(F)cc1F ZINC000254303010 402670246 /nfs/dbraw/zinc/67/02/46/402670246.db2.gz CLXWANMWNUMBBE-NSHDSACASA-N 0 0 313.373 2.332 50 30 DEEARN CC(C)CN1c2ccccc2C(=NNC(=S)NC(C)C)C1=O ZINC000254770365 402671742 /nfs/dbraw/zinc/67/17/42/402671742.db2.gz BCOAXACIPBNHSZ-UHFFFAOYSA-N 0 0 318.446 2.266 50 30 DEEARN Cn1ccc(N2CCC[C@H](ON=Cc3ccccc3F)C2=O)n1 ZINC000255002728 402674784 /nfs/dbraw/zinc/67/47/84/402674784.db2.gz QDXWLTWWTCOEBT-AWEZNQCLSA-N 0 0 316.336 2.105 50 30 DEEARN CCO[C@@H]1C[C@H](NS(=O)(=O)CCCC#N)C12CCCCC2 ZINC000098018590 286392017 /nfs/dbraw/zinc/39/20/17/286392017.db2.gz KFJUNTLGSMTEMD-UONOGXRCSA-N 0 0 314.451 2.337 50 30 DEEARN Cc1cccc(CNC(=O)CN(C)[C@@H]2CCC(=O)N(C)C2)c1 ZINC000328596215 404111835 /nfs/dbraw/zinc/11/18/35/404111835.db2.gz XGOSMAPEAFIYFJ-OAHLLOKOSA-N 0 0 303.406 2.004 50 30 DEEARN O=C(N[C@H](C1CC1)C(F)(F)F)N1CCOC[C@@H]1[C@@H]1CCCO1 ZINC000329654977 404409774 /nfs/dbraw/zinc/40/97/74/404409774.db2.gz MAQBZFXRPNMCNG-GRYCIOLGSA-N 0 0 322.327 2.121 50 30 DEEARN O=C(NCC[C@@H]1CCOC1)N1CCC[C@@](O)(C(F)(F)F)CC1 ZINC000329534757 225893155 /nfs/dbraw/zinc/89/31/55/225893155.db2.gz KZWCSXXHJYBOFM-YPMHNXCESA-N 0 0 324.343 2.106 50 30 DEEARN O=C(C[C@H](c1ccco1)c1ccccc1)ON1C(=O)CCC1=O ZINC000334161446 226115086 /nfs/dbraw/zinc/11/50/86/226115086.db2.gz ZLEGJGPIACRPJL-ZDUSSCGKSA-N 0 0 313.309 2.409 50 30 DEEARN CC(=O)c1cccc(O[C@@H](C)C(=O)[C@@H](C#N)C(=O)NC2CC2)c1 ZINC000103770092 424848444 /nfs/dbraw/zinc/84/84/44/424848444.db2.gz ZYCXAMKSSDNBLM-XHDPSFHLSA-N 0 0 314.341 2.484 50 30 DEEARN COC(=O)[C@@H]1C(=O)C(=CNc2ccccc2O)C(=O)CC1(C)C ZINC000100319004 277343403 /nfs/dbraw/zinc/34/34/03/277343403.db2.gz ZLRQPQJQQWQPOM-HBWSCVEGSA-N 0 0 317.341 2.045 50 30 DEEARN CC[C@@H](O)[C@H]1CCCCN1S(=O)(=O)c1cc(C#N)ccc1C ZINC000089942815 280211214 /nfs/dbraw/zinc/21/12/14/280211214.db2.gz OTASWUFVYLUEGF-HUUCEWRRSA-N 0 0 322.430 2.181 50 30 DEEARN O=C1O[C@@H](Cc2ccncc2)C(=O)C1=C1SCCCS1 ZINC000000383987 280310992 /nfs/dbraw/zinc/31/09/92/280310992.db2.gz GYZMUAOFINVLEF-JTQLQIEISA-N 0 0 307.396 2.200 50 30 DEEARN C#Cc1cccc(NC(=O)CN(C)Cc2noc(C(C)C)n2)c1 ZINC000053611155 334857507 /nfs/dbraw/zinc/85/75/07/334857507.db2.gz WZOAKUHEDKJGRA-UHFFFAOYSA-N 0 0 312.373 2.245 50 30 DEEARN N#Cc1ccc(C(=O)N2CCO[C@@H](CCc3ccccc3)C2)nc1 ZINC000097374374 337382732 /nfs/dbraw/zinc/38/27/32/337382732.db2.gz LUBNSWIZJVJYKB-KRWDZBQOSA-N 0 0 321.380 2.427 50 30 DEEARN C=CCOc1ccccc1OCCSc1nc(N)cc(=O)[nH]1 ZINC000016527089 519072558 /nfs/dbraw/zinc/07/25/58/519072558.db2.gz BQDJFVZYXIFZJR-UHFFFAOYSA-N 0 0 319.386 2.088 50 30 DEEARN C=CCn1c(N)nnc1SCc1nc(-c2ccccc2)no1 ZINC000040497750 519195570 /nfs/dbraw/zinc/19/55/70/519195570.db2.gz AAIFGKWHNPWWNS-UHFFFAOYSA-N 0 0 314.374 2.389 50 30 DEEARN C=CCn1cc(CN2CCN(C(=O)c3ccccc3)CC2)c(C)n1 ZINC000055357956 519278805 /nfs/dbraw/zinc/27/88/05/519278805.db2.gz RCODZYQQFFEEDK-UHFFFAOYSA-N 0 0 324.428 2.336 50 30 DEEARN CC(=O)N(Cc1ncc(C(C)C)o1)[C@H]1CCN(CCC#N)C1 ZINC000084630723 519472058 /nfs/dbraw/zinc/47/20/58/519472058.db2.gz DPTFFNOCNKGZRK-AWEZNQCLSA-N 0 0 304.394 2.134 50 30 DEEARN CC(C)CN(CCC#N)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000007813826 519714978 /nfs/dbraw/zinc/71/49/78/519714978.db2.gz OIHZHRCCIMPVCS-MRXNPFEDSA-N 0 0 301.390 2.170 50 30 DEEARN CCCCOc1ccc(C=NNc2[nH]c(=O)nnc2C)cc1 ZINC000003946850 520854608 /nfs/dbraw/zinc/85/46/08/520854608.db2.gz JQVKQJOSGHTRGS-MHWRWJLKSA-N 0 0 301.350 2.098 50 30 DEEARN COC(=O)c1ccc(/C=C/C(=O)N(CCC#N)CCC#N)cc1 ZINC000058282975 521934911 /nfs/dbraw/zinc/93/49/11/521934911.db2.gz YEJNPCFLXYBGHT-RMKNXTFCSA-N 0 0 311.341 2.142 50 30 DEEARN COCCOCC(=O)N(CC#Cc1ccccc1)C1CCCC1 ZINC000055225383 523977687 /nfs/dbraw/zinc/97/76/87/523977687.db2.gz BFCFOGLKGXTWAS-UHFFFAOYSA-N 0 0 315.413 2.472 50 30 DEEARN Cc1cc(N)nc(SCC(=O)N(C)C2(C#N)CCCCC2)n1 ZINC000007049257 525040898 /nfs/dbraw/zinc/04/08/98/525040898.db2.gz WTXPGIYEJJWEDC-UHFFFAOYSA-N 0 0 319.434 2.144 50 30 DEEARN CS(=O)(=O)N=C(NCc1cccc(F)c1)Nc1ccccc1 ZINC000033116446 525095376 /nfs/dbraw/zinc/09/53/76/525095376.db2.gz AIJPICVJZHQAAA-UHFFFAOYSA-N 0 0 321.377 2.343 50 30 DEEARN CC(C)(C)[C@@H](C#N)NC(=O)c1cc(N2CCNC2=O)ccc1F ZINC000267450224 526608635 /nfs/dbraw/zinc/60/86/35/526608635.db2.gz FFNYDTPEOYMBGX-CYBMUJFWSA-N 0 0 318.352 2.023 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)o1 ZINC000006616890 527935034 /nfs/dbraw/zinc/93/50/34/527935034.db2.gz JJJMJERINRWDQA-AWEZNQCLSA-N 0 0 320.374 2.476 50 30 DEEARN N#Cc1cccc(CCNC(=O)N2CC[C@H]([C@@H]3CCOC3)C2)c1 ZINC000328588221 563929728 /nfs/dbraw/zinc/92/97/28/563929728.db2.gz ZRXLUZWQZBERBY-DLBZAZTESA-N 0 0 313.401 2.373 50 30 DEEARN N#CCNC(=O)CSc1ncnc2sc3c(c21)CCCC3 ZINC000169982270 568419248 /nfs/dbraw/zinc/41/92/48/568419248.db2.gz GREUCZRPNOAJCA-UHFFFAOYSA-N 0 0 318.427 2.302 50 30 DEEARN C=C(C)C[C@@H](C)C(=O)N[C@@H](Cc1ccccc1O)C(=O)OC ZINC000585128098 790321702 /nfs/dbraw/zinc/32/17/02/790321702.db2.gz RSPOWAHPBMMEES-OCCSQVGLSA-N 0 0 305.374 2.195 50 30 DEEARN CC[C@H](CS(=O)(=O)Nc1[nH]c2ccccc2c1C#N)OC ZINC000585129295 790324031 /nfs/dbraw/zinc/32/40/31/790324031.db2.gz DXIMLZLUKVYOJZ-SNVBAGLBSA-N 0 0 307.375 2.206 50 30 DEEARN CO[C@H]1CCC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000581803687 777833094 /nfs/dbraw/zinc/83/30/94/777833094.db2.gz QZXPHMBLDKBIBI-HNNXBMFYSA-N 0 0 320.414 2.138 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@H]2c2nc(C)no2)N=N1 ZINC000952881558 792796421 /nfs/dbraw/zinc/79/64/21/792796421.db2.gz NSZRGOLAZWLERE-LBPRGKRZSA-N 0 0 301.350 2.397 50 30 DEEARN Cc1nc(-c2ccc(C#CC(C)(C)O)cc2)n(CC(C)(C)O)n1 ZINC000952974224 792835614 /nfs/dbraw/zinc/83/56/14/792835614.db2.gz CSFOSDOSCLGHCZ-UHFFFAOYSA-N 0 0 313.401 2.147 50 30 DEEARN CN(C[C@H]1CCN(c2ccccc2)C1)C(=O)c1cc(C#N)c[nH]1 ZINC000952987367 792868434 /nfs/dbraw/zinc/86/84/34/792868434.db2.gz LRQKHJUSQHXRCJ-CQSZACIVSA-N 0 0 308.385 2.485 50 30 DEEARN CCC#CCN1CCCN(C(=O)c2oc(CC)nc2C)CC1 ZINC001529150759 1070884634 /nfs/dbraw/zinc/88/46/34/1070884634.db2.gz ALTSQHIDSOUZNZ-UHFFFAOYSA-N 0 0 303.406 2.107 50 30 DEEARN CC(C)(O)C#Cc1ccc(C(=O)N2CC[C@H](O)CC(C)(C)C2)o1 ZINC001506423283 1061967911 /nfs/dbraw/zinc/96/79/11/1061967911.db2.gz VLGLKKTXLGPMJM-ZDUSSCGKSA-N 0 0 319.401 2.025 50 30 DEEARN CC(C)c1nc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)n(C)n1 ZINC000078912845 185127667 /nfs/dbraw/zinc/12/76/67/185127667.db2.gz XTMCSTVXRNKGAM-LBPRGKRZSA-N 0 0 314.345 2.308 50 30 DEEARN CC(C)(C#N)CCCN1CCc2cc(S(N)(=O)=O)ccc21 ZINC000078972576 185138310 /nfs/dbraw/zinc/13/83/10/185138310.db2.gz OBSMIQHMJUPFHB-UHFFFAOYSA-N 0 0 307.419 2.026 50 30 DEEARN N#Cc1cccnc1NCCOC(=O)C1=Cc2ccccc2OC1 ZINC000078985000 185140167 /nfs/dbraw/zinc/14/01/67/185140167.db2.gz VCKBJDKTXRGUAP-UHFFFAOYSA-N 0 0 321.336 2.384 50 30 DEEARN COC[C@@](C)(C#N)NC(=O)/C=C/c1cnc(C(C)(C)C)s1 ZINC000079110743 185159033 /nfs/dbraw/zinc/15/90/33/185159033.db2.gz MMHOPIQVZKPKEX-LQYUOIDQSA-N 0 0 307.419 2.499 50 30 DEEARN COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1sccc1C#N ZINC000088270813 185244307 /nfs/dbraw/zinc/24/43/07/185244307.db2.gz TZXGDVXKZUAEPU-NEPJUHHUSA-N 0 0 306.387 2.471 50 30 DEEARN CC[C@H](NC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C)c1ccccc1 ZINC000329115417 529580189 /nfs/dbraw/zinc/58/01/89/529580189.db2.gz IECOVZSZNZWAGZ-ZNMIVQPWSA-N 0 0 316.405 2.354 50 30 DEEARN COCCOCC(=O)N[C@H](C#N)c1cc(Cl)cc(Cl)c1 ZINC000095396517 185353064 /nfs/dbraw/zinc/35/30/64/185353064.db2.gz PWEUQJLWKZCEEY-GFCCVEGCSA-N 0 0 317.172 2.337 50 30 DEEARN N#Cc1ccnc(NCC[S@](=O)c2ccccc2)c1[N+](=O)[O-] ZINC000095414926 185358534 /nfs/dbraw/zinc/35/85/34/185358534.db2.gz KYXJMWIOCAMUCC-JOCHJYFZSA-N 0 0 316.342 2.081 50 30 DEEARN N#Cc1cc2ccccc2nc1N1CCC(OCCCO)CC1 ZINC000095410720 185357174 /nfs/dbraw/zinc/35/71/74/185357174.db2.gz UOHWPKFRZXNSRO-UHFFFAOYSA-N 0 0 311.385 2.474 50 30 DEEARN N#CC1(Cn2nnnc2Cc2ccc(Br)cc2)CC1 ZINC000095452330 185369251 /nfs/dbraw/zinc/36/92/51/185369251.db2.gz DQUTUVYVPRQQOK-UHFFFAOYSA-N 0 0 318.178 2.330 50 30 DEEARN N#Cc1sc2cc(Br)ccc2c1S(N)(=O)=O ZINC000725343972 787356599 /nfs/dbraw/zinc/35/65/99/787356599.db2.gz BMMKFLRXJDWBQX-UHFFFAOYSA-N 0 0 317.189 2.183 50 30 DEEARN COc1ccc(/N=C2\NN=C(c3cnn(C)c3)CS2)cc1F ZINC000084317395 539394426 /nfs/dbraw/zinc/39/44/26/539394426.db2.gz DMDYLYKRYOSFQT-UHFFFAOYSA-N 0 0 319.365 2.296 50 30 DEEARN C=C(C)CN(Cc1ccccc1)C(=O)[C@@H](C)N1CCN(C)CC1 ZINC000279992689 215296975 /nfs/dbraw/zinc/29/69/75/215296975.db2.gz LXIZJNRJUFUIIA-QGZVFWFLSA-N 0 0 315.461 2.227 50 30 DEEARN Cc1ccnc2nc(C(=O)Nc3cc(C#N)cn3C(C)(C)C)nn21 ZINC000072271654 191093933 /nfs/dbraw/zinc/09/39/33/191093933.db2.gz MJUDHWZTHAGIKO-UHFFFAOYSA-N 0 0 323.360 2.113 50 30 DEEARN CCCN(C)C(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000072291050 191108542 /nfs/dbraw/zinc/10/85/42/191108542.db2.gz JPWLKBOUDCUPDA-UHFFFAOYSA-N 0 0 321.380 2.288 50 30 DEEARN C#C[C@H](C)N(C)C(=O)NCc1nnc(-c2ccccc2)s1 ZINC000225683173 186288651 /nfs/dbraw/zinc/28/86/51/186288651.db2.gz WKJSTCVAPNVWPS-NSHDSACASA-N 0 0 300.387 2.368 50 30 DEEARN O=C(NCCn1cccc1)NCc1ccn(Cc2ccccc2)n1 ZINC000328590589 539908744 /nfs/dbraw/zinc/90/87/44/539908744.db2.gz ZYZVEIVPCMOVRI-UHFFFAOYSA-N 0 0 323.400 2.437 50 30 DEEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000003315556 181003360 /nfs/dbraw/zinc/00/33/60/181003360.db2.gz GKDYILDTAXSRQC-UHFFFAOYSA-N 0 0 324.292 2.082 50 30 DEEARN CCc1cc(SCC(N)=O)n2c3ccccc3nc2c1C#N ZINC000003527942 181030608 /nfs/dbraw/zinc/03/06/08/181030608.db2.gz KHKOKJWGNJAYOY-UHFFFAOYSA-N 0 0 310.382 2.499 50 30 DEEARN C=CCn1c(SCC(N)=O)nnc1-c1ccc(Cl)cc1 ZINC000003604169 181039449 /nfs/dbraw/zinc/03/94/49/181039449.db2.gz KYTTTXGTVQRLKV-UHFFFAOYSA-N 0 0 308.794 2.362 50 30 DEEARN N#Cc1ccccc1CN1C(=O)N[C@]2(CCc3ccccc32)C1=O ZINC000003594661 181037797 /nfs/dbraw/zinc/03/77/97/181037797.db2.gz ICYPKDFLYBAZGR-IBGZPJMESA-N 0 0 317.348 2.452 50 30 DEEARN CNC(=S)N=NCc1cc(Br)c(O)c(OC)c1 ZINC000001905304 353990647 /nfs/dbraw/zinc/99/06/47/353990647.db2.gz ZOQSUNIWUBOAHK-UHFFFAOYSA-N 0 0 318.196 2.002 50 30 DEEARN O[C@](C#CCN1CCOCC1)(c1cccs1)c1ccccc1 ZINC000027571986 354093075 /nfs/dbraw/zinc/09/30/75/354093075.db2.gz QBRACDZNYDCTTK-SFHVURJKSA-N 0 0 313.422 2.320 50 30 DEEARN N=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1cccs1 ZINC000004170121 181080996 /nfs/dbraw/zinc/08/09/96/181080996.db2.gz XJHSLLQDPRYNMY-UHFFFAOYSA-N 0 0 305.315 2.328 50 30 DEEARN N/C(=N\O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1 ZINC000004322438 181098269 /nfs/dbraw/zinc/09/82/69/181098269.db2.gz ASEVLDSPXHBHND-UHFFFAOYSA-N 0 0 303.749 2.365 50 30 DEEARN COc1cccc(SCC(=O)N[C@]2(C#N)CCSC2)c1 ZINC000071903876 354897576 /nfs/dbraw/zinc/89/75/76/354897576.db2.gz NFIXRGYQIYZNDH-AWEZNQCLSA-N 0 0 308.428 2.303 50 30 DEEARN Cc1csc(N2CCN(C[C@H](C#N)CCC#N)C[C@@H]2C)n1 ZINC000072253915 354898754 /nfs/dbraw/zinc/89/87/54/354898754.db2.gz VMZMMTKVSHKSAW-KBPBESRZSA-N 0 0 303.435 2.406 50 30 DEEARN Cc1ccc(N2CCC[C@H](N(C)C[C@H](C#N)CCC#N)C2)nn1 ZINC000072253904 354899224 /nfs/dbraw/zinc/89/92/24/354899224.db2.gz IPGFARAGHVNUCF-HOTGVXAUSA-N 0 0 312.421 2.129 50 30 DEEARN C#CCN(CC#C)C(=O)N[C@H](C)c1ccc(OC)cc1OC ZINC000073632299 354972100 /nfs/dbraw/zinc/97/21/00/354972100.db2.gz AMMBHRFJIGMIOI-CYBMUJFWSA-N 0 0 300.358 2.043 50 30 DEEARN N#C[C@@H](NC(=O)c1nccn2ccnc12)c1ccc(F)cc1F ZINC000073426325 191314797 /nfs/dbraw/zinc/31/47/97/191314797.db2.gz ATSHZNNWOZDHSL-GFCCVEGCSA-N 0 0 313.267 2.002 50 30 DEEARN COc1ccc(OCC#CCn2cnc3ccccc3c2=O)cc1 ZINC000004978502 181183973 /nfs/dbraw/zinc/18/39/73/181183973.db2.gz SORISXWSERPCPI-UHFFFAOYSA-N 0 0 320.348 2.488 50 30 DEEARN C=CCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1 ZINC000005069609 181200566 /nfs/dbraw/zinc/20/05/66/181200566.db2.gz XABMWSSQKUIENI-UHFFFAOYSA-N 0 0 300.322 2.177 50 30 DEEARN CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1 ZINC000005061350 181199145 /nfs/dbraw/zinc/19/91/45/181199145.db2.gz VYFDDSLTQSKMGT-HPUUJOOBSA-N 0 0 304.419 2.474 50 30 DEEARN COC(=O)c1sccc1NN=C1C(=O)Nc2ccc(F)cc21 ZINC000005093480 181203357 /nfs/dbraw/zinc/20/33/57/181203357.db2.gz HTFWYISUQJAZRV-UHFFFAOYSA-N 0 0 319.317 2.442 50 30 DEEARN C#Cc1cccc(N(C)C(=O)CNC(=O)c2cccc(OC)c2)c1 ZINC000097238600 355704037 /nfs/dbraw/zinc/70/40/37/355704037.db2.gz 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CNC(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1 ZINC000076764959 401800456 /nfs/dbraw/zinc/80/04/56/401800456.db2.gz SWLIYDOXUKFIKX-CYBMUJFWSA-N 0 0 318.336 2.413 50 30 DEEARN N=C(NOC(=O)c1csnn1)c1ccc(C(F)(F)F)cc1 ZINC000013658552 401802303 /nfs/dbraw/zinc/80/23/03/401802303.db2.gz MDXBEQCLQHEBTJ-UHFFFAOYSA-N 0 0 316.264 2.034 50 30 DEEARN N#Cc1ccc(OC[C@@H](O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000014077422 401806477 /nfs/dbraw/zinc/80/64/77/401806477.db2.gz MWHJDGXKRIKOBL-CYBMUJFWSA-N 0 0 314.297 2.285 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H](C)C1 ZINC000009609144 401764236 /nfs/dbraw/zinc/76/42/36/401764236.db2.gz FJUNHZSDKPPJFY-NSHDSACASA-N 0 0 301.390 2.055 50 30 DEEARN CCOC(=O)C(=NNc1ccccc1)n1nnc2ccccc21 ZINC000012412170 401784931 /nfs/dbraw/zinc/78/49/31/401784931.db2.gz INHHGSWFZLKTLI-XDJHFCHBSA-N 0 0 309.329 2.268 50 30 DEEARN N#Cc1cc([N+](=O)[O-])ccc1NC[C@H](CO)Cc1ccco1 ZINC000012796995 401792274 /nfs/dbraw/zinc/79/22/74/401792274.db2.gz COEKDXYPRAJOAT-LLVKDONJSA-N 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/nfs/dbraw/zinc/95/99/33/401959933.db2.gz QCVHUMQJIJXMOX-CQSZACIVSA-N 0 0 318.340 2.123 50 30 DEEARN CN(Cc1cccc(C#N)c1)C(=O)c1[nH]ncc1Br ZINC000089361057 401943336 /nfs/dbraw/zinc/94/33/36/401943336.db2.gz CYNAPZLBHDKOGZ-UHFFFAOYSA-N 0 0 319.162 2.316 50 30 DEEARN CCC[C@H](C)NC(=O)[C@@H]1CCCN(c2ncccc2C#N)C1 ZINC000050934026 402030471 /nfs/dbraw/zinc/03/04/71/402030471.db2.gz FWJNBCCGOPGXKM-DZGCQCFKSA-N 0 0 300.406 2.474 50 30 DEEARN N#Cc1c[nH]c(C(=O)Nc2cc(F)cc(N3CCOCC3)c2)c1 ZINC000095963440 402037518 /nfs/dbraw/zinc/03/75/18/402037518.db2.gz OJFABDNPTJFZEZ-UHFFFAOYSA-N 0 0 314.320 2.114 50 30 DEEARN COc1ccc(OCc2cc(F)ccc2C#N)c(C(N)=O)c1 ZINC000095965596 402038109 /nfs/dbraw/zinc/03/81/09/402038109.db2.gz NUDWFEJSBMDAQL-UHFFFAOYSA-N 0 0 300.289 2.384 50 30 DEEARN C#CCCCCNC(=O)N1CCO[C@H](Cc2ccccc2)C1 ZINC000095988916 402043108 /nfs/dbraw/zinc/04/31/08/402043108.db2.gz AULCJNPPQXADDZ-QGZVFWFLSA-N 0 0 300.402 2.443 50 30 DEEARN C=C(C)CN(C)C(=O)NCCNC(=O)c1ccc(Cl)cc1 ZINC000095994838 402044146 /nfs/dbraw/zinc/04/41/46/402044146.db2.gz SNEHORHJFGUBHJ-UHFFFAOYSA-N 0 0 309.797 2.287 50 30 DEEARN C#CCNC(=O)c1cccc(OCc2cn3ccccc3n2)c1 ZINC000053599428 402057710 /nfs/dbraw/zinc/05/77/10/402057710.db2.gz HTAKGQNNHZTHQL-UHFFFAOYSA-N 0 0 305.337 2.276 50 30 DEEARN CC(=O)C[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 ZINC000055243467 402078495 /nfs/dbraw/zinc/07/84/95/402078495.db2.gz JHQIZBXNUJVHRC-MSOLQXFVSA-N 0 0 300.402 2.342 50 30 biogenic DEEARN Cc1nc(-c2nc[nH]n2)sc1C(=O)O[C@@H]1CCCC[C@H]1C#N ZINC000096409087 402079167 /nfs/dbraw/zinc/07/91/67/402079167.db2.gz YXHBIZVEGITGBL-VHSXEESVSA-N 0 0 317.374 2.476 50 30 DEEARN N#Cc1ccc(S[C@@H]2CCN(C3CCOCC3)C2=O)cc1 ZINC000096447699 402089137 /nfs/dbraw/zinc/08/91/37/402089137.db2.gz SFLYPPUDZSAILQ-OAHLLOKOSA-N 0 0 302.399 2.430 50 30 DEEARN N#Cc1ccc(N2CCC(NC(=O)c3cccs3)CC2)nc1 ZINC000057149655 402092805 /nfs/dbraw/zinc/09/28/05/402092805.db2.gz USTHOLGEMLDXJQ-UHFFFAOYSA-N 0 0 312.398 2.414 50 30 DEEARN CCN(CCC#N)Cn1ncn(CCc2ccccn2)c1=S ZINC000060381880 402104868 /nfs/dbraw/zinc/10/48/68/402104868.db2.gz OUBSKJUVGRHNGL-UHFFFAOYSA-N 0 0 316.434 2.245 50 30 DEEARN N#Cc1ccc(OC2CN(C(=O)CCc3ccncc3)C2)cc1 ZINC000097141948 402111006 /nfs/dbraw/zinc/11/10/06/402111006.db2.gz GQDMAJPMWLBUNW-UHFFFAOYSA-N 0 0 307.353 2.176 50 30 DEEARN CC(C)n1cnc(S(=O)(=O)N(C)C2(C#N)CCCCC2)c1 ZINC000097162908 402113395 /nfs/dbraw/zinc/11/33/95/402113395.db2.gz HXUHMHHQDTUBLW-UHFFFAOYSA-N 0 0 310.423 2.311 50 30 DEEARN Cc1nnc(N[C@H]2CCc3nnc(C(C)C)n3C2)c(C#N)c1C ZINC000097199305 402115402 /nfs/dbraw/zinc/11/54/02/402115402.db2.gz GESQQODSRMQLDX-LBPRGKRZSA-N 0 0 311.393 2.107 50 30 DEEARN N#CCCn1ncc2c1ncnc2N1CCC[C@@H]1c1ccc[nH]1 ZINC000097199687 402115972 /nfs/dbraw/zinc/11/59/72/402115972.db2.gz FWWMZDOXSLRMKW-CQSZACIVSA-N 0 0 307.361 2.410 50 30 DEEARN N#Cc1cccc(OCCN2CCO[C@@H](c3nccs3)C2)c1 ZINC000097200031 402116017 /nfs/dbraw/zinc/11/60/17/402116017.db2.gz FRCHBPPZGZBNSS-OAHLLOKOSA-N 0 0 315.398 2.467 50 30 DEEARN Cc1nsc(NC(=O)N2CCc3c(cnc(C)c3C#N)C2)n1 ZINC000063844346 402116244 /nfs/dbraw/zinc/11/62/44/402116244.db2.gz PCDMZDUINURLPU-UHFFFAOYSA-N 0 0 314.374 2.012 50 30 DEEARN N#C[C@@H](NC(=O)/C=C\c1ccc(C(N)=O)cc1)c1ccccc1F ZINC000098056228 402136145 /nfs/dbraw/zinc/13/61/45/402136145.db2.gz HFKSAICINGKDME-BSDKJSHOSA-N 0 0 323.327 2.319 50 30 DEEARN Cc1nc(Cn2cccc2C(=O)Nc2ccc(C#N)cc2)no1 ZINC000065136965 402122639 /nfs/dbraw/zinc/12/26/39/402122639.db2.gz QFXPKSGIOBKRPS-UHFFFAOYSA-N 0 0 307.313 2.352 50 30 DEEARN N#C[C@@H](NC(=O)c1cccc(C(N)=O)c1)c1ccc(F)cc1F ZINC000068418855 402196992 /nfs/dbraw/zinc/19/69/92/402196992.db2.gz HEAFBGIZOUPSKS-CQSZACIVSA-N 0 0 315.279 2.058 50 30 DEEARN CCN1CCN(C2CCN(c3cccc(F)c3C#N)CC2)C1=O ZINC000069517892 402228073 /nfs/dbraw/zinc/22/80/73/402228073.db2.gz JISVAOSXVGNTCZ-UHFFFAOYSA-N 0 0 316.380 2.424 50 30 DEEARN N#Cc1cccc(OCc2ccoc2C(=O)Nc2nc[nH]n2)c1 ZINC000069520882 402228798 /nfs/dbraw/zinc/22/87/98/402228798.db2.gz NXABFGPVCLIJLI-UHFFFAOYSA-N 0 0 309.285 2.101 50 30 DEEARN Cc1cnn([C@H]2CCCN(C(=O)COc3ccc(C#N)cc3)C2)c1 ZINC000069592222 402233048 /nfs/dbraw/zinc/23/30/48/402233048.db2.gz COZNSMMVBIZMJJ-INIZCTEOSA-N 0 0 324.384 2.306 50 30 DEEARN COCCN(Cc1cccnc1)C(=O)NCc1ccc(C#N)cc1 ZINC000069766320 402243105 /nfs/dbraw/zinc/24/31/05/402243105.db2.gz OVUVGZZALDSMFZ-UHFFFAOYSA-N 0 0 324.384 2.311 50 30 DEEARN C=CCNC(=O)N1CCN([C@H](C)c2cccc(OC)c2)CC1 ZINC000069813387 402245270 /nfs/dbraw/zinc/24/52/70/402245270.db2.gz ZNEFALZCPXEIJT-CQSZACIVSA-N 0 0 303.406 2.269 50 30 DEEARN N#Cc1c(F)cccc1Sc1nnnn1C1CCOCC1 ZINC000069847299 402247850 /nfs/dbraw/zinc/24/78/50/402247850.db2.gz TXFLOKHVGNIHAH-UHFFFAOYSA-N 0 0 305.338 2.187 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1Cn1cccn1 ZINC000070005373 402254255 /nfs/dbraw/zinc/25/42/55/402254255.db2.gz VANNRXRERBGZOL-ZBFHGGJFSA-N 0 0 324.384 2.213 50 30 DEEARN CC(=O)Nc1ccc(C)cc1NCC(=O)N[C@](C)(C#N)C(C)C ZINC000068962350 402210412 /nfs/dbraw/zinc/21/04/12/402210412.db2.gz SUYYLNRNCFADHG-QGZVFWFLSA-N 0 0 316.405 2.420 50 30 DEEARN Cc1ccc(S(=O)(=O)N(CCC#N)c2ccccc2)cn1 ZINC000225698853 402321961 /nfs/dbraw/zinc/32/19/61/402321961.db2.gz YXGVLKRQHYVZML-UHFFFAOYSA-N 0 0 301.371 2.499 50 30 DEEARN C[C@H](Oc1ccccc1C#N)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000071839796 402286773 /nfs/dbraw/zinc/28/67/73/402286773.db2.gz GTQSRSGUFFCWDR-GOEBONIOSA-N 0 0 313.401 2.022 50 30 DEEARN C=CCNC(=O)Nc1ccc(C(=O)N2CCSCC2)cc1C ZINC000071853976 402288302 /nfs/dbraw/zinc/28/83/02/402288302.db2.gz BPOFGZVNQODAAD-UHFFFAOYSA-N 0 0 319.430 2.492 50 30 DEEARN CNc1cc([C@H]2C[C@@H](Nc3ccnc(OC)c3C#N)C2)ncn1 ZINC000240128334 402442173 /nfs/dbraw/zinc/44/21/73/402442173.db2.gz IPZMQJWHJOHVDF-PHIMTYICSA-N 0 0 310.361 2.152 50 30 DEEARN C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1cccc2c1OCC[C@@H]2O ZINC000241446980 402443286 /nfs/dbraw/zinc/44/32/86/402443286.db2.gz NQDZTZCGDHUJFK-VHDGCEQUSA-N 0 0 303.358 2.422 50 30 DEEARN CCOc1cccc(C=Nn2c(C)cc(C)c(C#N)c2=O)c1O ZINC000245263842 402452965 /nfs/dbraw/zinc/45/29/65/402452965.db2.gz BETPHPTWIZNWIJ-UHFFFAOYSA-N 0 0 311.341 2.323 50 30 DEEARN CN(CCCOc1ccccc1)S(=O)(=O)CC1(C#N)CCC1 ZINC000170598337 402506701 /nfs/dbraw/zinc/50/67/01/402506701.db2.gz ZRCDLUDPDZMORW-UHFFFAOYSA-N 0 0 322.430 2.411 50 30 DEEARN Cc1nnc(N=NCc2ccc(-c3ccccc3F)o2)n1N ZINC000252594097 402658933 /nfs/dbraw/zinc/65/89/33/402658933.db2.gz BPJNKCPJNVFKCE-UHFFFAOYSA-N 0 0 300.297 2.145 50 30 DEEARN COCCN1C[C@@H](Cc2nc(C(C)C)ccc2C#N)CC1=O ZINC000252482328 402654473 /nfs/dbraw/zinc/65/44/73/402654473.db2.gz DCZOZQXRHMDLCH-ZDUSSCGKSA-N 0 0 301.390 2.114 50 30 DEEARN Cc1ccnc(N2CCN(Cc3cccc(F)c3)C(=O)C2)c1C#N ZINC000253427377 402666002 /nfs/dbraw/zinc/66/60/02/402666002.db2.gz ZCQUCUYSKCGYKV-UHFFFAOYSA-N 0 0 324.359 2.250 50 30 DEEARN CN=c1scc(C)n1N=Cc1cc(OC)c(OC)c(OC)c1 ZINC000255387457 402685967 /nfs/dbraw/zinc/68/59/67/402685967.db2.gz JBFWYWKPGQPOTP-UHFFFAOYSA-N 0 0 321.402 2.297 50 30 DEEARN N#Cc1c[nH]c(C(=O)NCCNc2ncc(Cl)cc2Cl)c1 ZINC000175326595 402797447 /nfs/dbraw/zinc/79/74/47/402797447.db2.gz GKIHPCSEXUJDPP-UHFFFAOYSA-N 0 0 324.171 2.430 50 30 DEEARN CCc1cc(C#N)ccc1NC(=O)N(C)[C@H](C)CC(=O)NC ZINC000299796652 403578717 /nfs/dbraw/zinc/57/87/17/403578717.db2.gz NWTBMTANMBALEV-LLVKDONJSA-N 0 0 302.378 2.109 50 30 DEEARN COc1ccc(OC)c2c1CN(c1ncccc1C#N)C[C@@H]2O ZINC000012999090 286345356 /nfs/dbraw/zinc/34/53/56/286345356.db2.gz RUOFSYSOLJAPMD-ZDUSSCGKSA-N 0 0 311.341 2.024 50 30 DEEARN CC(C)c1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000334158173 403911896 /nfs/dbraw/zinc/91/18/96/403911896.db2.gz VJXPIMCMODDROK-OLZOCXBDSA-P 0 0 311.452 2.228 50 30 DEEARN C=CCN(C)c1nnc([C@@H]2CCCO2)n1C[C@H]1CCCCO1 ZINC000296138289 404111061 /nfs/dbraw/zinc/11/10/61/404111061.db2.gz XORZAUXXOXTAQT-KGLIPLIRSA-N 0 0 306.410 2.321 50 30 DEEARN Cn1ccnc1N1CCC(NC(=O)c2ncc(F)cc2F)CC1 ZINC000330083618 404548648 /nfs/dbraw/zinc/54/86/48/404548648.db2.gz KTNRSWBIMWVMRI-UHFFFAOYSA-N 0 0 321.331 2.067 50 30 DEEARN COc1ccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)cc1 ZINC000130547633 196090069 /nfs/dbraw/zinc/09/00/69/196090069.db2.gz VDPUEEDXELYTGH-DOMZBBRYSA-N 0 0 308.403 2.446 50 30 DEEARN N#CCN1CCN(Cc2ccc(Br)c(F)c2)CC1 ZINC000177707405 224850364 /nfs/dbraw/zinc/85/03/64/224850364.db2.gz RUGGXKXVKJTPAK-UHFFFAOYSA-N 0 0 312.186 2.229 50 30 DEEARN Oc1ccc(C=NNc2nc3ccccc3n3cnnc23)c(O)c1 ZINC000252678552 225248736 /nfs/dbraw/zinc/24/87/36/225248736.db2.gz FHFSGLBBPWHTEL-UHFFFAOYSA-N 0 0 320.312 2.135 50 30 DEEARN CN(C)S(=O)(=O)N(CC#N)Cc1cc(Cl)ccc1Cl ZINC000330473437 226009582 /nfs/dbraw/zinc/00/95/82/226009582.db2.gz HBBNXOSCHAUFTK-UHFFFAOYSA-N 0 0 322.217 2.125 50 30 DEEARN COc1cccc(NC(=O)[C@@H](C#N)C(=O)CC[C@@H]2CCCO2)c1 ZINC000103503705 424848341 /nfs/dbraw/zinc/84/83/41/424848341.db2.gz NGWNQDDJIDPUPA-ZFWWWQNUSA-N 0 0 316.357 2.302 50 30 DEEARN COc1ccc(N2CCN(C(=O)C#Cc3ccccc3)CC2)cc1 ZINC000006296218 274113356 /nfs/dbraw/zinc/11/33/56/274113356.db2.gz YGXYXCMOEWLUFP-UHFFFAOYSA-N 0 0 320.392 2.396 50 30 DEEARN CC(C)(O)C#Cc1c(F)c(F)c(C#CC(C)(C)O)c(F)c1F ZINC000018194330 277310307 /nfs/dbraw/zinc/31/03/07/277310307.db2.gz NVADVQDHQSPUDC-UHFFFAOYSA-N 0 0 314.278 2.488 50 30 DEEARN CC1(C)CC(=O)C(=CNc2ccc(S(C)(=O)=O)cc2)C(=O)C1 ZINC000002561608 278183947 /nfs/dbraw/zinc/18/39/47/278183947.db2.gz UIXRELCHZFZCBK-UHFFFAOYSA-N 0 0 321.398 2.344 50 30 DEEARN C[C@H]1c2cccn2CCN1S(=O)(=O)c1ccc(C#N)cc1 ZINC000007214556 280134312 /nfs/dbraw/zinc/13/43/12/280134312.db2.gz KPFYMXCYGUXJOA-LBPRGKRZSA-N 0 0 301.371 2.125 50 30 DEEARN CCc1[nH]nc2c1[C@@H](c1ccc(C#CCCO)cc1)CC(=O)N2 ZINC000067559086 281485662 /nfs/dbraw/zinc/48/56/62/281485662.db2.gz YQTLVXAZKHRGTJ-CQSZACIVSA-N 0 0 309.369 2.180 50 30 DEEARN NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccccc1 ZINC000040286730 303351080 /nfs/dbraw/zinc/35/10/80/303351080.db2.gz GVVVDODGAYWHGF-OAHLLOKOSA-N 0 0 308.341 2.004 50 30 DEEARN N#Cc1cc2n(n1)CCN(C(=O)NCCC1CCCCC1)C2 ZINC000534671641 334320531 /nfs/dbraw/zinc/32/05/31/334320531.db2.gz JHJXVQZLIODZTB-UHFFFAOYSA-N 0 0 301.394 2.250 50 30 DEEARN C#CCNC(=O)[C@H](C)Sc1nnc2cc(C)c3ccccc3n21 ZINC000023408053 518286027 /nfs/dbraw/zinc/28/60/27/518286027.db2.gz DAUDATHXIJWSOO-LBPRGKRZSA-N 0 0 324.409 2.421 50 30 DEEARN C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(CC)cc2)CC1 ZINC000020192668 518861698 /nfs/dbraw/zinc/86/16/98/518861698.db2.gz XEAJUMWQPXQRCE-OAHLLOKOSA-N 0 0 302.418 2.347 50 30 DEEARN CCCC(=O)N1CCC[C@H]1C(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000069562447 519868731 /nfs/dbraw/zinc/86/87/31/519868731.db2.gz YEVLYGNHMHZGFI-NEPJUHHUSA-N 0 0 305.403 2.419 50 30 DEEARN COCCn1cc(NC(=O)N(CCC#N)Cc2ccco2)cn1 ZINC000079358826 522103429 /nfs/dbraw/zinc/10/34/29/522103429.db2.gz MYNDTMCDGNBNJG-UHFFFAOYSA-N 0 0 317.349 2.070 50 30 DEEARN COc1cc(CC(=O)N[C@](C)(C#N)C(C)C)cc(OC)c1OC ZINC000032735976 522318902 /nfs/dbraw/zinc/31/89/02/522318902.db2.gz YOSDBMQSCKSDRW-QGZVFWFLSA-N 0 0 320.389 2.309 50 30 DEEARN COc1ccc(/C=C2\C(=O)C3CCN2CC3)c(OC)c1OC ZINC000032511734 523415785 /nfs/dbraw/zinc/41/57/85/523415785.db2.gz LQCSRCSARGNRNK-JLHYYAGUSA-N 0 0 303.358 2.348 50 30 DEEARN COc1ccccc1N1CCN(C(=O)C2(C#N)CCCC2)CC1 ZINC000026456268 524542886 /nfs/dbraw/zinc/54/28/86/524542886.db2.gz YVGUFJSLZYSWOG-UHFFFAOYSA-N 0 0 313.401 2.428 50 30 DEEARN C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C#N)Cc1ccccc1 ZINC000035287355 525125604 /nfs/dbraw/zinc/12/56/04/525125604.db2.gz LPBFBCYQVFFAPX-JSGCOSHPSA-N 0 0 317.389 2.151 50 30 DEEARN C[C@@H](Oc1cccc(Cl)c1)C(=O)ONC(=N)c1ccncc1 ZINC000004986084 525943835 /nfs/dbraw/zinc/94/38/35/525943835.db2.gz GUOIPCXHSSDZSW-SNVBAGLBSA-N 0 0 319.748 2.366 50 30 DEEARN CC(=O)OCCNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000328592214 527112150 /nfs/dbraw/zinc/11/21/50/527112150.db2.gz PFUDWHZBXDBXSY-UHFFFAOYSA-N 0 0 320.389 2.234 50 30 DEEARN C=CCn1nnc(NC(=O)COc2c(C)cc(C)cc2Cl)n1 ZINC000010149033 527390613 /nfs/dbraw/zinc/39/06/13/527390613.db2.gz OYROQGWWHBPAOE-UHFFFAOYSA-N 0 0 321.768 2.147 50 30 DEEARN Cn1ncc(/N=C/c2cccnc2)c1C(=O)NCc1ccco1 ZINC000002797912 527564554 /nfs/dbraw/zinc/56/45/54/527564554.db2.gz ZAFTZLDVDHMDHF-GIJQJNRQSA-N 0 0 309.329 2.089 50 30 DEEARN COCc1csc(NC(=O)N2C[C@@H](C)O[C@H](C3CC3)C2)n1 ZINC000328588111 563929642 /nfs/dbraw/zinc/92/96/42/563929642.db2.gz UAYSXADWXLEUBF-SKDRFNHKSA-N 0 0 311.407 2.334 50 30 DEEARN C#CCCC1(CCC(=O)N[C@H]2CCN(c3cccnc3)C2)N=N1 ZINC000888096325 635530509 /nfs/dbraw/zinc/53/05/09/635530509.db2.gz STGAIRZQVJHZIO-AWEZNQCLSA-N 0 0 311.389 2.132 50 30 DEEARN NC(CN1CCOCC1)=NOCc1cc2ccccc2s1 ZINC000096006450 684053511 /nfs/dbraw/zinc/05/35/11/684053511.db2.gz AWJRFRHOLYRKFI-UHFFFAOYSA-N 0 0 305.403 2.022 50 30 DEEARN N#Cc1ccc(CNC(=O)/C=C\c2ccc(C(N)=O)cc2)c(F)c1 ZINC000104245395 684059005 /nfs/dbraw/zinc/05/90/05/684059005.db2.gz YBEWFTIUPRTSBO-YWEYNIOJSA-N 0 0 323.327 2.126 50 30 DEEARN CN(C(C)(C)C#N)S(=O)(=O)c1cnc2onc(C3CC3)c2c1 ZINC000585129232 790323515 /nfs/dbraw/zinc/32/35/15/790323515.db2.gz CFILVGDEWSDAJG-UHFFFAOYSA-N 0 0 320.374 2.023 50 30 DEEARN Cn1ncc(C#N)c1NCc1ccc(N2CCCCC2=O)cc1 ZINC000585097973 789696357 /nfs/dbraw/zinc/69/63/57/789696357.db2.gz FACXRROKBTWHHR-UHFFFAOYSA-N 0 0 309.373 2.421 50 30 DEEARN C=CCCN(C)c1nnnn1C[C@@H]1CCO[C@H]1c1ccccc1 ZINC000952878851 792793383 /nfs/dbraw/zinc/79/33/83/792793383.db2.gz JYYDYZASVSOAPJ-HOTGVXAUSA-N 0 0 313.405 2.463 50 30 DEEARN CCCO[C@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC001506422931 1061967801 /nfs/dbraw/zinc/96/78/01/1061967801.db2.gz RUIRPZXPVCSBNW-HNNXBMFYSA-N 0 0 319.401 2.433 50 30 DEEARN C=CCNC(=O)[C@H](C)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000096923297 185391817 /nfs/dbraw/zinc/39/18/17/185391817.db2.gz WLKZPRAYOYPKOK-JEZWAEDTSA-N 0 0 313.445 2.008 50 30 DEEARN CCc1ccc(CN2CCN(c3ccc(C#N)cc3)C(=O)C2)nc1 ZINC000082126416 192359645 /nfs/dbraw/zinc/35/96/45/192359645.db2.gz VLWSHPWBCZKMAM-UHFFFAOYSA-N 0 0 320.396 2.364 50 30 DEEARN CC(C)CO[C@@H]1CCN(C(=O)NCC#Cc2ccccc2)C1 ZINC000095413100 185357944 /nfs/dbraw/zinc/35/79/44/185357944.db2.gz ZQMKHKJGLQZATE-QGZVFWFLSA-N 0 0 300.402 2.495 50 30 DEEARN COC[C@@](C)(C#N)NC(=O)c1ccccc1OC(F)(F)F ZINC000097033586 185399904 /nfs/dbraw/zinc/39/99/04/185399904.db2.gz OZOIBSYDYHYMKH-GFCCVEGCSA-N 0 0 302.252 2.244 50 30 DEEARN O=C(C#Cc1ccccc1)N1CCN(C(=O)c2ccsc2)CC1 ZINC000081562085 539383775 /nfs/dbraw/zinc/38/37/75/539383775.db2.gz VQQWHYYVAYMVQI-UHFFFAOYSA-N 0 0 324.405 2.084 50 30 DEEARN C=CCOC1CCN(S(=O)(=O)c2ccc(C)s2)CC1 ZINC000084205586 539392913 /nfs/dbraw/zinc/39/29/13/539392913.db2.gz BCTNLJZDLWGQOV-UHFFFAOYSA-N 0 0 301.433 2.412 50 30 DEEARN CCOc1cccc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)c1 ZINC000104055585 539437536 /nfs/dbraw/zinc/43/75/36/539437536.db2.gz GSTWFXVFPFMCNN-AWEZNQCLSA-N 0 0 309.325 2.441 50 30 DEEARN COc1cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)ccc1C ZINC000104055760 539437572 /nfs/dbraw/zinc/43/75/72/539437572.db2.gz WYPMTVLFKOXJGZ-CYBMUJFWSA-N 0 0 309.325 2.360 50 30 DEEARN N#Cc1ccc(NC(=O)CN2CCO[C@H]3CCC[C@H]32)cc1Cl ZINC000230082222 201861597 /nfs/dbraw/zinc/86/15/97/201861597.db2.gz IAWGSHYQDKAESH-CABCVRRESA-N 0 0 319.792 2.403 50 30 DEEARN C=CCO[C@@H](C)C(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O ZINC000069951449 190842611 /nfs/dbraw/zinc/84/26/11/190842611.db2.gz JONFSODMYOFKGS-AAEUAGOBSA-N 0 0 322.792 2.153 50 30 DEEARN N#Cc1ccc(OCC(=O)N2CCCC[C@@H]2Cn2cccn2)cc1 ZINC000069972739 190844822 /nfs/dbraw/zinc/84/48/22/190844822.db2.gz OCLLPNJJSKCVOH-MRXNPFEDSA-N 0 0 324.384 2.215 50 30 DEEARN N#Cc1cccc(N[C@H]2CC(=O)N(C3Cc4ccccc4C3)C2)n1 ZINC000072166699 191066072 /nfs/dbraw/zinc/06/60/72/191066072.db2.gz GTMFNFBSCASCMG-INIZCTEOSA-N 0 0 318.380 2.133 50 30 DEEARN CC#CC(=O)NC[C@H](Cc1ccc2ccccc2c1)C(=O)OC ZINC000253392293 186303024 /nfs/dbraw/zinc/30/30/24/186303024.db2.gz QHASLTXNGAKJDR-KRWDZBQOSA-N 0 0 309.365 2.311 50 30 DEEARN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccsc2)cc1 ZINC000002769404 180954441 /nfs/dbraw/zinc/95/44/41/180954441.db2.gz AIKRGMZZHONTKO-RIYZIHGNSA-N 0 0 323.399 2.019 50 30 DEEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1 ZINC000003314111 181003456 /nfs/dbraw/zinc/00/34/56/181003456.db2.gz JEZLSGGWCJUPRD-UHFFFAOYSA-N 0 0 315.716 2.402 50 30 DEEARN C=CCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c32)C1=O ZINC000004012152 181062075 /nfs/dbraw/zinc/06/20/75/181062075.db2.gz HXBXMNCIDQBCHE-UHFFFAOYSA-N 0 0 322.364 2.458 50 30 DEEARN O=C(/C=C/N1CCC[C@H]1C(=O)Nc1nccs1)C(F)(F)F ZINC000004175667 181081956 /nfs/dbraw/zinc/08/19/56/181081956.db2.gz HCBKRDDSWQVHIM-HFSLJOEWSA-N 0 0 319.308 2.191 50 30 DEEARN N#Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1 ZINC000004167959 181081300 /nfs/dbraw/zinc/08/13/00/181081300.db2.gz MYTGOBKLWQXZFG-UHFFFAOYSA-N 0 0 314.366 2.112 50 30 DEEARN Cc1nc(C(=N)NOC(=O)c2ccccc2)c(C(F)(F)F)o1 ZINC000004382913 181104190 /nfs/dbraw/zinc/10/41/90/181104190.db2.gz WOFVWJYWGYODQH-UHFFFAOYSA-N 0 0 313.235 2.479 50 30 DEEARN C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@H](C)[C@@H](O)[C@@H]12 ZINC000004731140 181143731 /nfs/dbraw/zinc/14/37/31/181143731.db2.gz QKVABRCMWRXFAF-PHKINGBFSA-N 0 0 308.374 2.145 50 30 biogenic DEEARN CCOc1ccc2ccccc2c1C=NNc1[nH]c(=O)nnc1C ZINC000004749829 181147516 /nfs/dbraw/zinc/14/75/16/181147516.db2.gz JEHFQBSGWYODJO-VCHYOVAHSA-N 0 0 323.356 2.471 50 30 DEEARN CCc1cc(=O)n(Cc2ccccc2C#N)c(N2CCCC2)n1 ZINC000065307498 354682708 /nfs/dbraw/zinc/68/27/08/354682708.db2.gz YAXYMMOSPLXFOW-UHFFFAOYSA-N 0 0 308.385 2.326 50 30 DEEARN CNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1 ZINC000004866518 181165692 /nfs/dbraw/zinc/16/56/92/181165692.db2.gz GCBFSCSGHCLRLQ-UHFFFAOYSA-N 0 0 317.168 2.455 50 30 DEEARN CC1=NN(C(=O)CC#N)[C@](O)(c2ccc(Br)cc2)C1 ZINC000004858728 181164331 /nfs/dbraw/zinc/16/43/31/181164331.db2.gz SIXXCYIQLGMRDO-CYBMUJFWSA-N 0 0 322.162 2.116 50 30 DEEARN CCOC(=O)c1c[nH]c2cc(-c3ccc(C#N)cc3)nn2c1=O ZINC000075280108 355078541 /nfs/dbraw/zinc/07/85/41/355078541.db2.gz SCNMVEOPVZJZCP-UHFFFAOYSA-N 0 0 308.297 2.150 50 30 DEEARN N#Cc1cc2c([nH]c1=O)CCCC2=NNc1ccc([N+](=O)[O-])cc1 ZINC000004946865 181177604 /nfs/dbraw/zinc/17/76/04/181177604.db2.gz TVTASQJNRAZWOW-HMMYKYKNSA-N 0 0 323.312 2.307 50 30 DEEARN CCCc1nnc([C@@H]2CN(Cc3ccccc3C#N)CCO2)[nH]1 ZINC000078893274 355282809 /nfs/dbraw/zinc/28/28/09/355282809.db2.gz NPLUIDIRZONIEN-HNNXBMFYSA-N 0 0 311.389 2.202 50 30 DEEARN N#Cc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000096920856 355700944 /nfs/dbraw/zinc/70/09/44/355700944.db2.gz YHCVFVGQRMQCDJ-KHPPLWFESA-N 0 0 315.336 2.417 50 30 DEEARN Cc1noc(C)c1C(=O)OCC(=O)Nc1sccc1C#N ZINC000005196463 181215742 /nfs/dbraw/zinc/21/57/42/181215742.db2.gz AQCVFTXARHOLKM-UHFFFAOYSA-N 0 0 305.315 2.020 50 30 DEEARN C[C@H](OC(=O)C(F)(F)F)C(=O)N(CCC#N)c1ccccc1 ZINC000170616573 355989662 /nfs/dbraw/zinc/98/96/62/355989662.db2.gz RAQLYJMBSKBIFZ-JTQLQIEISA-N 0 0 314.263 2.427 50 30 DEEARN NC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(Cl)cc1 ZINC000005731540 181278767 /nfs/dbraw/zinc/27/87/67/181278767.db2.gz JKOOWQRLXGGLDV-CPNJWEJPSA-N 0 0 313.748 2.427 50 30 DEEARN COCCCn1c(S[C@H](C)C#N)nc2ccccc2c1=O ZINC000005801747 181285242 /nfs/dbraw/zinc/28/52/42/181285242.db2.gz DOKHDTYUCBYGND-LLVKDONJSA-N 0 0 303.387 2.437 50 30 DEEARN CN(CC(=O)N1CCC[C@](C)(C#N)C1)Cc1ccc(F)cc1 ZINC000584891186 357327009 /nfs/dbraw/zinc/32/70/09/357327009.db2.gz SLSHOIYHBUZWEN-QGZVFWFLSA-N 0 0 303.381 2.410 50 30 DEEARN N#Cc1ccc(COC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1 ZINC000005938032 181298369 /nfs/dbraw/zinc/29/83/69/181298369.db2.gz SJMCYSYXECEHOU-MRXNPFEDSA-N 0 0 322.320 2.391 50 30 DEEARN C[C@](C#N)(NC(=O)CN1CCc2cc(F)c(F)cc21)C1CC1 ZINC000603879646 360868625 /nfs/dbraw/zinc/86/86/25/360868625.db2.gz URUWXTPPGHGDLS-MRXNPFEDSA-N 0 0 305.328 2.136 50 30 DEEARN N#Cc1ccc(NC2CC2)c(NS(=O)(=O)C[C@@H]2CCCO2)c1 ZINC000193353310 201037971 /nfs/dbraw/zinc/03/79/71/201037971.db2.gz IHAYGICJWFFQGV-ZDUSSCGKSA-N 0 0 321.402 2.053 50 30 DEEARN C=C(C)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000006670224 181368787 /nfs/dbraw/zinc/36/87/87/181368787.db2.gz NNTPAAYNHWASAO-UONOGXRCSA-N 0 0 322.455 2.338 50 30 DEEARN Cn1cc(C#N)cc1C(=O)N[C@@H](c1cccnc1)C(F)(F)F ZINC000216392821 201493403 /nfs/dbraw/zinc/49/34/03/201493403.db2.gz BZQMGWQYXNHDMR-LBPRGKRZSA-N 0 0 308.263 2.325 50 30 DEEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000000366889 283920393 /nfs/dbraw/zinc/92/03/93/283920393.db2.gz YLPQNPBTLBYVEX-LBPRGKRZSA-N 0 0 310.357 2.400 50 30 DEEARN N#Cc1c[nH]c(-c2nc(-c3ccc(C(=O)NC4CC4)cc3)no2)c1 ZINC000253419184 202878733 /nfs/dbraw/zinc/87/87/33/202878733.db2.gz KJPSRYIGKKFZFN-UHFFFAOYSA-N 0 0 319.324 2.496 50 30 DEEARN CC[C@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@@H](C)CC ZINC000007385361 181459225 /nfs/dbraw/zinc/45/92/25/181459225.db2.gz VQFBNBHCASGNLS-RYUDHWBXSA-N 0 0 318.421 2.157 50 30 DEEARN COc1ccc(CNC(=S)N/N=C/c2ccncc2)cc1 ZINC000008691039 181572792 /nfs/dbraw/zinc/57/27/92/181572792.db2.gz NVFQYYMZGDABQG-WOJGMQOQSA-N 0 0 300.387 2.088 50 30 DEEARN CN(C)C(=O)COc1ccccc1C(=O)Nc1cccc(C#N)c1 ZINC000017339667 182084043 /nfs/dbraw/zinc/08/40/43/182084043.db2.gz NQSCIVOESYYWPD-UHFFFAOYSA-N 0 0 323.352 2.278 50 30 DEEARN CC/N=C1\S[C@H](C(=O)Nc2ccccc2)CC(=O)N1CC ZINC000018089545 182092809 /nfs/dbraw/zinc/09/28/09/182092809.db2.gz YQOVCLHTYFGXDH-SUQMRRJOSA-N 0 0 305.403 2.355 50 30 DEEARN N=C(NOC(=O)c1cccc(Br)c1)c1ccncc1 ZINC000018251064 182100691 /nfs/dbraw/zinc/10/06/91/182100691.db2.gz DCZAEIKEIGLLBE-UHFFFAOYSA-N 0 0 320.146 2.321 50 30 DEEARN COc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)c(OC)c1 ZINC000019300850 182114511 /nfs/dbraw/zinc/11/45/11/182114511.db2.gz GZMQNBPIIRPJBM-UHFFFAOYSA-N 0 0 310.313 2.100 50 30 DEEARN C=CCNC(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O ZINC000022981326 182344037 /nfs/dbraw/zinc/34/40/37/182344037.db2.gz KNJAQQOXMJSLQR-UHFFFAOYSA-N 0 0 312.156 2.006 50 30 DEEARN CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000024029711 182373008 /nfs/dbraw/zinc/37/30/08/182373008.db2.gz JBOLPJWZEGJXBB-UHFFFAOYSA-N 0 0 315.373 2.251 50 30 DEEARN Cc1nnc(N2CCN(c3ccccc3F)CC2)c(C#N)c1C ZINC000024052628 182373965 /nfs/dbraw/zinc/37/39/65/182373965.db2.gz WQUDWZGFFCFZCO-UHFFFAOYSA-N 0 0 311.364 2.431 50 30 DEEARN CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(C#N)c1 ZINC000024652643 182385853 /nfs/dbraw/zinc/38/58/53/182385853.db2.gz YEQPPODDPYHADM-HNNXBMFYSA-N 0 0 308.337 2.470 50 30 DEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)C1CC1 ZINC000040511003 183086816 /nfs/dbraw/zinc/08/68/16/183086816.db2.gz GMXZTEIHTIMRRG-JTQLQIEISA-N 0 0 311.389 2.065 50 30 DEEARN C=CCN1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1 ZINC000041283063 183183343 /nfs/dbraw/zinc/18/33/43/183183343.db2.gz JYHRPMLHOVMBKA-UHFFFAOYSA-N 0 0 314.389 2.049 50 30 DEEARN O=C1CC(c2ccccc2)CC(=O)C1=C1N[C@@H]2CCCC[C@@H]2N1 ZINC000013640060 296314328 /nfs/dbraw/zinc/31/43/28/296314328.db2.gz IUNLNDBZWQYFPN-GOOCMWNKSA-N 0 0 310.397 2.418 50 30 DEEARN CN(CCC#N)C(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000058216786 184089143 /nfs/dbraw/zinc/08/91/43/184089143.db2.gz QMGNSZGYGIDKTO-NSHDSACASA-N 0 0 305.765 2.065 50 30 DEEARN N#CCC[C@@H](C#N)CN1C(=O)NC2(CCCCCCC2)C1=O ZINC000058356909 184108471 /nfs/dbraw/zinc/10/84/71/184108471.db2.gz ATYKSJISANLAQD-ZDUSSCGKSA-N 0 0 302.378 2.465 50 30 DEEARN C=CCNC(=O)[C@@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1 ZINC000058290461 184101131 /nfs/dbraw/zinc/10/11/31/184101131.db2.gz WMXWRDBUKPWEDT-MRVPVSSYSA-N 0 0 307.350 2.257 50 30 DEEARN C#CCNC(=O)c1ccccc1NC(=O)c1cccc2c[nH]nc21 ZINC000058324817 184105443 /nfs/dbraw/zinc/10/54/43/184105443.db2.gz HXZQCUXXAGZKQQ-UHFFFAOYSA-N 0 0 318.336 2.178 50 30 DEEARN N#Cc1ccc(NC(=O)NCc2nnc3n2CCC3)cc1Cl ZINC000058859866 184130451 /nfs/dbraw/zinc/13/04/51/184130451.db2.gz UYUCFJYIHKLVOB-UHFFFAOYSA-N 0 0 316.752 2.071 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)C(=O)CCNC(=O)[C@H]1C[C@H]1C ZINC000065474556 184351193 /nfs/dbraw/zinc/35/11/93/184351193.db2.gz JXXGAHVPXHDUOR-WBVHZDCISA-N 0 0 312.413 2.119 50 30 DEEARN Cc1cccc(C)c1OC[C@@H](O)CNC(=O)c1ccc(C#N)cc1 ZINC000065474612 184351536 /nfs/dbraw/zinc/35/15/36/184351536.db2.gz IKNVIWNJVBHNIY-KRWDZBQOSA-N 0 0 324.380 2.345 50 30 DEEARN CN(CC(=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3)c1ccc(C#N)cn1 ZINC000065924625 184383318 /nfs/dbraw/zinc/38/33/18/184383318.db2.gz CKGGNMZLRDJGGA-RYTJFDOTSA-N 0 0 324.428 2.427 50 30 DEEARN N#Cc1cnn(-c2ccc(C(=O)NCc3ccsc3)cc2)c1N ZINC000066240566 184398293 /nfs/dbraw/zinc/39/82/93/184398293.db2.gz DMWPINXUUZKVFT-UHFFFAOYSA-N 0 0 323.381 2.318 50 30 DEEARN C#CCOc1ccc(F)cc1NC(=O)N(C)Cc1cnccn1 ZINC000096435301 256555848 /nfs/dbraw/zinc/55/58/48/256555848.db2.gz ZIISLFBMYJDPRX-UHFFFAOYSA-N 0 0 314.320 2.292 50 30 DEEARN CC[C@@H](CC#N)NC(=O)[C@@H](CCCC#N)NC(=O)OC(C)(C)C ZINC000497189249 257234825 /nfs/dbraw/zinc/23/48/25/257234825.db2.gz FLSGLSQCGNNBTI-QWHCGFSZSA-N 0 0 322.409 2.382 50 30 DEEARN CCCCCCCC(=O)NCc1ccc(OCCOC)nn1 ZINC000521394311 257241550 /nfs/dbraw/zinc/24/15/50/257241550.db2.gz MPHFYMVFIJFRCJ-UHFFFAOYSA-N 0 0 309.410 2.479 50 30 DEEARN C[C@@H](O)CNC(=O)c1cccc(OCc2ccccc2C#N)c1 ZINC000072020939 184923150 /nfs/dbraw/zinc/92/31/50/184923150.db2.gz WZWIBAZAINNLAQ-CYBMUJFWSA-N 0 0 310.353 2.248 50 30 DEEARN C[C@@H]1CN(C(=O)NCCOc2ccc(C#N)cc2)CC(C)(C)O1 ZINC000173799190 144850082 /nfs/dbraw/zinc/85/00/82/144850082.db2.gz FWZOJDAPQBMALE-CYBMUJFWSA-N 0 0 317.389 2.146 50 30 DEEARN Cc1cc(Cl)ccc1OCC(=O)ONC(=N)c1ccncc1 ZINC000004192140 401725572 /nfs/dbraw/zinc/72/55/72/401725572.db2.gz XLCYJAZZMRXJHC-UHFFFAOYSA-N 0 0 319.748 2.286 50 30 DEEARN CC[C@@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@H](C)CC ZINC000007385363 401739422 /nfs/dbraw/zinc/73/94/22/401739422.db2.gz VQFBNBHCASGNLS-VXGBXAGGSA-N 0 0 318.421 2.157 50 30 DEEARN C#C[C@](C)(CC)NS(=O)(=O)c1c2nsnc2ccc1C ZINC000000033711 401687416 /nfs/dbraw/zinc/68/74/16/401687416.db2.gz BGTCMCUPDSOBKO-CYBMUJFWSA-N 0 0 309.416 2.080 50 30 DEEARN N#CCc1cccc(C(=O)N2CCC(Nc3cccnn3)CC2)c1 ZINC000071863386 401688761 /nfs/dbraw/zinc/68/87/61/401688761.db2.gz XWLQPHPVTDDXBM-UHFFFAOYSA-N 0 0 321.384 2.259 50 30 DEEARN O=C1CN(/N=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1 ZINC000000268220 401693030 /nfs/dbraw/zinc/69/30/30/401693030.db2.gz MXXQCJFVPFCWMR-FRKPEAEDSA-N 0 0 303.705 2.486 50 30 DEEARN CC(C)[C@H](C#N)N1CCN(c2ncnc3cc(F)ccc32)CC1 ZINC000071920547 401697593 /nfs/dbraw/zinc/69/75/93/401697593.db2.gz BHPJYUKOSHDZGF-INIZCTEOSA-N 0 0 313.380 2.439 50 30 DEEARN CCOc1cc(C#N)c(NC(=O)c2ccnn2C)cc1OCC ZINC000001075571 401704624 /nfs/dbraw/zinc/70/46/24/401704624.db2.gz FLXSBWWBHUNJLQ-UHFFFAOYSA-N 0 0 314.345 2.341 50 30 DEEARN N#C[C@@H](NC(=O)CCCn1cncn1)c1cccc(Cl)c1 ZINC000072281800 401705988 /nfs/dbraw/zinc/70/59/88/401705988.db2.gz XSWIFMCHEMOZQD-CYBMUJFWSA-N 0 0 303.753 2.093 50 30 DEEARN N#CCCN(C(=O)c1ccc(CNC(N)=O)cc1)c1ccccc1 ZINC000072281053 401706156 /nfs/dbraw/zinc/70/61/56/401706156.db2.gz KCLCOKKVDIPQLO-UHFFFAOYSA-N 0 0 322.368 2.415 50 30 DEEARN N#Cc1c(N)c(C(=O)c2ccccc2)sc1N1CCOCC1 ZINC000001403820 401706585 /nfs/dbraw/zinc/70/65/85/401706585.db2.gz GKMONTGZZRQGJM-UHFFFAOYSA-N 0 0 313.382 2.270 50 30 DEEARN C=C1N(N(C(C)=O)C(C)=O)C(=O)O[C@]1(C)Cc1ccccc1 ZINC000001428741 401707014 /nfs/dbraw/zinc/70/70/14/401707014.db2.gz ZLDCSWBNTKDIMG-MRXNPFEDSA-N 0 0 302.330 2.264 50 30 DEEARN Cc1nn(-c2cc(Oc3ccc(F)cc3)ncn2)c(N)c1C#N ZINC000002182951 401712300 /nfs/dbraw/zinc/71/23/00/401712300.db2.gz YITHJPUKHSSGFX-UHFFFAOYSA-N 0 0 310.292 2.356 50 30 DEEARN C=CCNc1nc(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002379977 401713468 /nfs/dbraw/zinc/71/34/68/401713468.db2.gz WEMUQGJPZVPURD-UHFFFAOYSA-N 0 0 304.331 2.462 50 30 DEEARN C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCC ZINC000002573545 401715431 /nfs/dbraw/zinc/71/54/31/401715431.db2.gz OTDVNLTYMMNEQM-UHFFFAOYSA-N 0 0 322.434 2.282 50 30 DEEARN C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(Cl)c(Cl)c1 ZINC000014143805 401807308 /nfs/dbraw/zinc/80/73/08/401807308.db2.gz KKRZBORAJKQDLU-MRVPVSSYSA-N 0 0 324.171 2.334 50 30 DEEARN N#Cc1cccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2=O)c1 ZINC000075521077 401761620 /nfs/dbraw/zinc/76/16/20/401761620.db2.gz HJPCEXGGKOIEBW-INIZCTEOSA-N 0 0 323.327 2.233 50 30 DEEARN CCCCn1c(=O)[nH]nc1SCCOc1ccc(C#N)cc1 ZINC000014250955 401810679 /nfs/dbraw/zinc/81/06/79/401810679.db2.gz XFQALYKJHCWCJS-UHFFFAOYSA-N 0 0 318.402 2.414 50 30 DEEARN C[C@H]1CCN(C(=O)Cn2cnc(C#N)n2)c2ccccc2S1 ZINC000012788535 401791561 /nfs/dbraw/zinc/79/15/61/401791561.db2.gz UXSOYBCLZQBNPT-NSHDSACASA-N 0 0 313.386 2.067 50 30 DEEARN COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)ccc1O ZINC000013119194 401796245 /nfs/dbraw/zinc/79/62/45/401796245.db2.gz TZXMBEHHIXJLIX-SFQUDFHCSA-N 0 0 319.382 2.392 50 30 DEEARN CC(C)(C)OC(=O)NC1CCN(c2ncccc2C#N)CC1 ZINC000019894285 401823223 /nfs/dbraw/zinc/82/32/23/401823223.db2.gz JPJYGUILUQQOOW-UHFFFAOYSA-N 0 0 302.378 2.447 50 30 DEEARN Cc1nnc(N2CCN(Cc3ccccc3)CC2)c(C#N)c1C ZINC000024052558 401828923 /nfs/dbraw/zinc/82/89/23/401828923.db2.gz BCJNQMYXBJBYFF-UHFFFAOYSA-N 0 0 307.401 2.287 50 30 DEEARN Cc1oc(NC(=O)[C@H](C)N2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C ZINC000025411684 401834122 /nfs/dbraw/zinc/83/41/22/401834122.db2.gz UZMCPQMTNSEYQN-FOGDFJRCSA-N 0 0 305.378 2.204 50 30 DEEARN COc1cccc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)c1 ZINC000029525242 401856823 /nfs/dbraw/zinc/85/68/23/401856823.db2.gz PGURLMPVCMSWHR-UHFFFAOYSA-N 0 0 323.400 2.300 50 30 DEEARN C[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C[C@H](C)O1 ZINC000033403091 401890614 /nfs/dbraw/zinc/89/06/14/401890614.db2.gz CWBFRVBTNAEFHJ-PHIMTYICSA-N 0 0 319.430 2.156 50 30 DEEARN N#Cc1cccc(CN2CCC[C@H]2C(=O)NCc2ccco2)c1 ZINC000037171517 401910868 /nfs/dbraw/zinc/91/08/68/401910868.db2.gz QKMRSRYOOZARRP-KRWDZBQOSA-N 0 0 309.369 2.432 50 30 DEEARN C=CCN(C(=O)CCn1nc2ccccn2c1=O)c1ccccc1 ZINC000089893966 401971454 /nfs/dbraw/zinc/97/14/54/401971454.db2.gz OOLWCPYKKIPALY-UHFFFAOYSA-N 0 0 322.368 2.105 50 30 DEEARN CS(=O)(=O)c1ccc(OCCOc2cccc(C#N)c2)cc1 ZINC000047353999 401981445 /nfs/dbraw/zinc/98/14/45/401981445.db2.gz LXRSBAYBSPXNTM-UHFFFAOYSA-N 0 0 317.366 2.420 50 30 DEEARN N#Cc1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1cccc(O)c1 ZINC000044901418 401949731 /nfs/dbraw/zinc/94/97/31/401949731.db2.gz TTYQGDQKHFHMOI-INIZCTEOSA-N 0 0 306.325 2.482 50 30 DEEARN N#CC1(NC(=O)CN2CCc3sccc3C2)CCCCC1 ZINC000044894492 401949890 /nfs/dbraw/zinc/94/98/90/401949890.db2.gz GQEIIXRJZHATET-UHFFFAOYSA-N 0 0 303.431 2.449 50 30 DEEARN C#CCN(C1CCCC1)S(=O)(=O)Cc1ccccc1[N+](=O)[O-] ZINC000095939987 402035313 /nfs/dbraw/zinc/03/53/13/402035313.db2.gz PLRIHFNKYMEVDG-UHFFFAOYSA-N 0 0 322.386 2.302 50 30 DEEARN N#Cc1c[nH]c(C(=O)N2CCOC[C@@H]2CC(=O)c2ccccc2)c1 ZINC000095965364 402037724 /nfs/dbraw/zinc/03/77/24/402037724.db2.gz SVQHLBXGHNUZHY-HNNXBMFYSA-N 0 0 323.352 2.000 50 30 DEEARN N#CCN(CC(F)(F)F)S(=O)(=O)c1cccc(Cl)c1 ZINC000095995661 402044898 /nfs/dbraw/zinc/04/48/98/402044898.db2.gz MZXOGRJIWIHXGV-UHFFFAOYSA-N 0 0 312.700 2.417 50 30 DEEARN C=C(C)CN(C)C(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 ZINC000095995154 402044949 /nfs/dbraw/zinc/04/49/49/402044949.db2.gz RCCKEJFSBNJYOV-ZBFHGGJFSA-N 0 0 319.380 2.315 50 30 DEEARN N#CCc1ccc(OCC(=O)N2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000053310033 402054401 /nfs/dbraw/zinc/05/44/01/402054401.db2.gz KAHPWSHLQAVQQD-DLBZAZTESA-N 0 0 314.385 2.301 50 30 DEEARN C=CCn1cc(CN[C@@H](C(=O)N(C)C)c2ccccc2)c(C)n1 ZINC000055088261 402075378 /nfs/dbraw/zinc/07/53/78/402075378.db2.gz BXVXYYZUINPGBB-QGZVFWFLSA-N 0 0 312.417 2.297 50 30 DEEARN C=CCn1cc(CN[C@H](CC(C)C)c2ncnn2C)c(C)n1 ZINC000055108563 402076044 /nfs/dbraw/zinc/07/60/44/402076044.db2.gz PRUGQOUHPGXUNW-OAHLLOKOSA-N 0 0 302.426 2.383 50 30 DEEARN CNC(=O)[C@H](C#N)C(=O)[C@@H](C)Cc1ccc(C(F)(F)F)cc1 ZINC000096416159 402081263 /nfs/dbraw/zinc/08/12/63/402081263.db2.gz AOUWUAAQBSDOPH-JOYOIKCWSA-N 0 0 312.291 2.339 50 30 DEEARN C[C@H]1CN=C(N2CCN(Cc3cccc(C#N)c3)CC2)S1 ZINC000096449199 402089724 /nfs/dbraw/zinc/08/97/24/402089724.db2.gz ZPKPWNUKAASWFE-ZDUSSCGKSA-N 0 0 300.431 2.167 50 30 DEEARN CC[C@@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1nccs1 ZINC000096475050 402093494 /nfs/dbraw/zinc/09/34/94/402093494.db2.gz VPZCSYZXKFUXIP-GFCCVEGCSA-N 0 0 314.366 2.491 50 30 DEEARN N#Cc1nccnc1N1CCC(n2ccc(C(F)(F)F)n2)CC1 ZINC000097047931 402102459 /nfs/dbraw/zinc/10/24/59/402102459.db2.gz ZHUOJYBIAZKACB-UHFFFAOYSA-N 0 0 322.294 2.405 50 30 DEEARN N#Cc1ccc(NC(=O)N[C@H]2CN(c3ccccc3)C2=O)cc1 ZINC000097109092 402108140 /nfs/dbraw/zinc/10/81/40/402108140.db2.gz QVTJSJZFNHCROY-HNNXBMFYSA-N 0 0 306.325 2.095 50 30 DEEARN N#CC1(C(=O)NC[C@@H](O)Cc2ccc(F)cc2F)CCCC1 ZINC000097136764 402110404 /nfs/dbraw/zinc/11/04/04/402110404.db2.gz MTMAFRNWLOVGCW-ZDUSSCGKSA-N 0 0 308.328 2.068 50 30 DEEARN N#C[C@H](NC(=O)/C=C\c1ccc(C(N)=O)cc1)c1ccccc1F ZINC000098056229 402136148 /nfs/dbraw/zinc/13/61/48/402136148.db2.gz HFKSAICINGKDME-BJIFSAINSA-N 0 0 323.327 2.319 50 30 DEEARN CCCCNC(N)=C(C(=O)OCC)C(=O)c1ccc(OC)cc1 ZINC000100151223 402139968 /nfs/dbraw/zinc/13/99/68/402139968.db2.gz JHOJYLPTFNNCRJ-PEZBUJJGSA-N 0 0 320.389 2.001 50 30 DEEARN CC(C)CNC(=O)c1cccc(Cn2cnc(C#N)c2C#N)c1 ZINC000097379821 402123807 /nfs/dbraw/zinc/12/38/07/402123807.db2.gz DYOVTBLHFKCNPP-UHFFFAOYSA-N 0 0 307.357 2.061 50 30 DEEARN Cc1cnn([C@@H]2CCCN(C(=O)COc3ccc(C#N)cc3)C2)c1 ZINC000069592219 402232952 /nfs/dbraw/zinc/23/29/52/402232952.db2.gz COZNSMMVBIZMJJ-MRXNPFEDSA-N 0 0 324.384 2.306 50 30 DEEARN N#CCCN(CC1CC1)S(=O)(=O)c1cccc(F)c1F ZINC000069619264 402234597 /nfs/dbraw/zinc/23/45/97/402234597.db2.gz NFCFNJWMPZUMPM-UHFFFAOYSA-N 0 0 300.330 2.279 50 30 DEEARN Cc1cc(C(=O)Nc2nc[nH]n2)c(C)n1-c1ccc(C#N)cc1 ZINC000071796135 402278327 /nfs/dbraw/zinc/27/83/27/402278327.db2.gz DMXUVFOAJBXDRD-UHFFFAOYSA-N 0 0 306.329 2.336 50 30 DEEARN O=C1Nc2ccc(-c3ccccc3)cc2/C1=N/N1CCOCC1 ZINC000071798813 402278869 /nfs/dbraw/zinc/27/88/69/402278869.db2.gz WZVCKZQYXRUWFY-UHFFFAOYSA-N 0 0 307.353 2.342 50 30 DEEARN Cc1cccc(OC[C@H](O)CNc2nnc(C)c(C)c2C#N)c1 ZINC000071824455 402283370 /nfs/dbraw/zinc/28/33/70/402283370.db2.gz YJVUYZOJSOZGAH-CQSZACIVSA-N 0 0 312.373 2.125 50 30 DEEARN COCCN(Cc1cccc(OC)c1)C(=O)c1cc(C#N)c[nH]1 ZINC000216399908 402288777 /nfs/dbraw/zinc/28/87/77/402288777.db2.gz XMWSKHDPQVNBLF-UHFFFAOYSA-N 0 0 313.357 2.184 50 30 DEEARN C[C@H](Nc1ccc(C#N)nn1)C1CCN(CC(F)(F)F)CC1 ZINC000170087310 402503243 /nfs/dbraw/zinc/50/32/43/402503243.db2.gz WZQNELDIOLCSGL-JTQLQIEISA-N 0 0 313.327 2.423 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000248383015 402588426 /nfs/dbraw/zinc/58/84/26/402588426.db2.gz YXFPHKVQJWOYKO-ZBFHGGJFSA-N 0 0 313.401 2.022 50 30 DEEARN CO[C@@H]1CN(C(=O)[C@@H](C#N)Cc2ccc(C#N)cc2)CC[C@@H]1C ZINC000281201210 403060595 /nfs/dbraw/zinc/06/05/95/403060595.db2.gz MDNWXWGVFGMVGR-IAOVAPTHSA-N 0 0 311.385 2.124 50 30 DEEARN CC1(C)CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)[C@@H]1C#N ZINC000277520996 403226520 /nfs/dbraw/zinc/22/65/20/403226520.db2.gz LTAUPURZOJOLNU-CYBMUJFWSA-N 0 0 302.334 2.331 50 30 DEEARN C=CCN(C)c1nnc([C@H]2CCCO2)n1C[C@H]1CCCCO1 ZINC000296138298 404111154 /nfs/dbraw/zinc/11/11/54/404111154.db2.gz XORZAUXXOXTAQT-ZIAGYGMSSA-N 0 0 306.410 2.321 50 30 DEEARN O=C(N[C@H](C1CC1)C(F)(F)F)N1CCOC[C@@H]1[C@H]1CCCO1 ZINC000329654982 404409558 /nfs/dbraw/zinc/40/95/58/404409558.db2.gz MAQBZFXRPNMCNG-IJLUTSLNSA-N 0 0 322.327 2.121 50 30 DEEARN CCOC(=O)c1c(C)c2ccccc2nc1Cn1cnc(C#N)n1 ZINC000330031640 404532725 /nfs/dbraw/zinc/53/27/25/404532725.db2.gz BQAGCSJVSNQEDZ-UHFFFAOYSA-N 0 0 321.340 2.231 50 30 DEEARN COCc1ccc(NC(=O)N2CCC[C@H]2CCO)cc1C#N ZINC000529212269 405752921 /nfs/dbraw/zinc/75/29/21/405752921.db2.gz XSCPJSIUHXRFST-HNNXBMFYSA-N 0 0 303.362 2.083 50 30 DEEARN Cc1nc(N2CC(Nc3cccc(C#N)c3)C2)ccc1[N+](=O)[O-] ZINC000583651446 405780291 /nfs/dbraw/zinc/78/02/91/405780291.db2.gz NGBKYUNJIDVRQI-UHFFFAOYSA-N 0 0 309.329 2.471 50 30 DEEARN CCc1nc(C#N)cc(N2CC(Nc3cccc(C#N)c3)C2)n1 ZINC000583651801 405781464 /nfs/dbraw/zinc/78/14/64/405781464.db2.gz TWMWCMFETQBTPB-UHFFFAOYSA-N 0 0 304.357 2.083 50 30 DEEARN N#Cc1cnc(N2CCN(c3cncc4ccccc43)CC2)cn1 ZINC000408515571 227236879 /nfs/dbraw/zinc/23/68/79/227236879.db2.gz GKMSIDYZYFVCSP-UHFFFAOYSA-N 0 0 316.368 2.223 50 30 DEEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nccn1C ZINC000006369850 263983961 /nfs/dbraw/zinc/98/39/61/263983961.db2.gz YLSFVJUWCMOTSS-UHFFFAOYSA-N 0 0 322.415 2.404 50 30 DEEARN COc1cccc(NC(=O)[C@@H](C#N)C(=O)CC[C@H]2CCCO2)c1 ZINC000103503712 424848710 /nfs/dbraw/zinc/84/87/10/424848710.db2.gz NGWNQDDJIDPUPA-HIFRSBDPSA-N 0 0 316.357 2.302 50 30 DEEARN C[C@H](Cn1cnc(C#N)c1C#N)C(=O)c1ccc(F)c(F)c1 ZINC000097379908 267407372 /nfs/dbraw/zinc/40/73/72/267407372.db2.gz ATTRBZKHBUSANL-SECBINFHSA-N 0 0 300.268 2.424 50 30 DEEARN CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1 ZINC000000101265 277097575 /nfs/dbraw/zinc/09/75/75/277097575.db2.gz YPPUNSNGRWFNJB-UHFFFAOYSA-N 0 0 304.393 2.474 50 30 DEEARN COC(=O)Nc1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C ZINC000001425322 277336971 /nfs/dbraw/zinc/33/69/71/277336971.db2.gz ICJGEEGWUDUCCM-UHFFFAOYSA-N 0 0 318.720 2.244 50 30 DEEARN C[C@H]1CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@H](C)O1 ZINC000025499530 279851997 /nfs/dbraw/zinc/85/19/97/279851997.db2.gz AIJHGNKEVVLCRP-QWRGUYRKSA-N 0 0 307.781 2.259 50 30 DEEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)ccc1O ZINC000018195693 295020254 /nfs/dbraw/zinc/02/02/54/295020254.db2.gz MMKMXEFGCRMEAI-OAHLLOKOSA-N 0 0 312.329 2.014 50 30 DEEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000004488901 295218188 /nfs/dbraw/zinc/21/81/88/295218188.db2.gz NFHLPDYHXHSOBB-LBPRGKRZSA-N 0 0 301.342 2.314 50 30 DEEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)c1OC ZINC000001430821 295326515 /nfs/dbraw/zinc/32/65/15/295326515.db2.gz LCHGPWKQCUAHOG-LLVKDONJSA-N 0 0 301.342 2.314 50 30 DEEARN Cc1ccn(Cc2nc(-c3ccc(F)cc3)no2)c(=O)c1C#N ZINC000183276940 333054124 /nfs/dbraw/zinc/05/41/24/333054124.db2.gz JLVGYYQHTFOJCU-UHFFFAOYSA-N 0 0 310.288 2.266 50 30 DEEARN C#CCOc1ccccc1NC(=O)N[C@@H]1CCc2c[nH]nc2C1 ZINC000253431419 334914931 /nfs/dbraw/zinc/91/49/31/334914931.db2.gz RRIQUIURVHPKRV-CYBMUJFWSA-N 0 0 310.357 2.101 50 30 DEEARN CSC[C@@H]1CCN([C@H]2CCN(c3sccc3C#N)C2=O)C1 ZINC000245338910 533751050 /nfs/dbraw/zinc/75/10/50/533751050.db2.gz PFFKPUXKEPRSEO-YPMHNXCESA-N 0 0 321.471 2.410 50 30 DEEARN C=CCN1CCN(C(=O)COc2ccc(F)cc2Cl)CC1 ZINC000020160914 518862225 /nfs/dbraw/zinc/86/22/25/518862225.db2.gz YYMYFXICLZHDNR-UHFFFAOYSA-N 0 0 312.772 2.188 50 30 DEEARN C=CCNC(=O)CSc1nncn1-c1cccc(Cl)c1 ZINC000012597947 518899192 /nfs/dbraw/zinc/89/91/92/518899192.db2.gz DDTBYUTUIJIHPS-UHFFFAOYSA-N 0 0 308.794 2.315 50 30 DEEARN C=CCc1ccc(OCC(=O)NC[C@H]2CCCO2)c(OC)c1 ZINC000022835862 519134752 /nfs/dbraw/zinc/13/47/52/519134752.db2.gz JGCRQNDOVVYTGP-CQSZACIVSA-N 0 0 305.374 2.098 50 30 DEEARN C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@H](CCC)C2=O)c1C ZINC000014736888 519167660 /nfs/dbraw/zinc/16/76/60/519167660.db2.gz PUAUQJFYPFWQDR-AWEZNQCLSA-N 0 0 317.389 2.194 50 30 DEEARN N#CC1(C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)CCCC1 ZINC000176207973 534546475 /nfs/dbraw/zinc/54/64/75/534546475.db2.gz LDRKUMVRKNLIPW-CYBMUJFWSA-N 0 0 319.792 2.457 50 30 DEEARN COc1ccccc1CN(CCCO)C[C@H](C#N)CCC#N ZINC000025700315 524439928 /nfs/dbraw/zinc/43/99/28/524439928.db2.gz BYHZRSJOFOXHSS-HNNXBMFYSA-N 0 0 301.390 2.323 50 30 DEEARN Cc1ccc(-n2nc(C(=O)N(C)CC#N)nc2-c2ccoc2)cc1 ZINC000034911344 525924559 /nfs/dbraw/zinc/92/45/59/525924559.db2.gz WXEKWCARUVMCFP-UHFFFAOYSA-N 0 0 321.340 2.431 50 30 DEEARN N#C[C@@H](C(=O)CCn1c(=O)oc2ccccc21)c1ccccn1 ZINC000041493241 526490263 /nfs/dbraw/zinc/49/02/63/526490263.db2.gz WHENZMOUFLECLN-GFCCVEGCSA-N 0 0 307.309 2.256 50 30 DEEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCC2)CC1 ZINC000024378516 526511244 /nfs/dbraw/zinc/51/12/44/526511244.db2.gz AXZLNDFXLVDPQR-MRXNPFEDSA-N 0 0 301.365 2.335 50 30 DEEARN N=C(NOC(=O)C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004905771 526806100 /nfs/dbraw/zinc/80/61/00/526806100.db2.gz HNYJWQLPQNNSJJ-IZZDOVSWSA-N 0 0 311.297 2.472 50 30 DEEARN C#C[C@@H](C)N(C)C(=O)NCc1nnc(-c2ccccc2)s1 ZINC000225683146 527204424 /nfs/dbraw/zinc/20/44/24/527204424.db2.gz WKJSTCVAPNVWPS-LLVKDONJSA-N 0 0 300.387 2.368 50 30 DEEARN C=CCc1ccc(OCC(=O)Nc2ccn(C)n2)c(OC)c1 ZINC000044872012 527254682 /nfs/dbraw/zinc/25/46/82/527254682.db2.gz NSVIYERBHLUFON-UHFFFAOYSA-N 0 0 301.346 2.175 50 30 DEEARN C=CCn1cc(CNC(=O)N2[C@H](C)C[C@@H]3CCCC[C@@H]32)nn1 ZINC000333447734 527366634 /nfs/dbraw/zinc/36/66/34/527366634.db2.gz XWKNIRWDPWQEFY-IPYPFGDCSA-N 0 0 303.410 2.327 50 30 DEEARN CCOC1=C(C(C)=O)N[C@H](c2ccc(OC)cc2)C(=S)N1 ZINC000022779808 624699064 /nfs/dbraw/zinc/69/90/64/624699064.db2.gz KLPGDVQBHYXKKA-CYBMUJFWSA-N 0 0 306.387 2.051 50 30 DEEARN C[C@@H](ON=C(N)Cc1ccccc1)C(=O)N1CCc2ccccc21 ZINC000079862363 683975534 /nfs/dbraw/zinc/97/55/34/683975534.db2.gz QQASCAPOCMBWSF-CQSZACIVSA-N 0 0 323.396 2.496 50 30 DEEARN Cc1cc(C(F)(F)F)nn1CC(=O)N(CC#N)c1ccccn1 ZINC000585125528 790318519 /nfs/dbraw/zinc/31/85/19/790318519.db2.gz WMFXSARFBCUSDU-UHFFFAOYSA-N 0 0 323.278 2.162 50 30 DEEARN CO[C@@H](CS(=O)(=O)Nc1[nH]c2ccccc2c1C#N)C1CC1 ZINC000585129335 790323208 /nfs/dbraw/zinc/32/32/08/790323208.db2.gz GCBDXDKRMDSMFR-AWEZNQCLSA-N 0 0 319.386 2.206 50 30 DEEARN CC[C@@H](CS(=O)(=O)Nc1[nH]c2ccccc2c1C#N)OC ZINC000585129294 790323614 /nfs/dbraw/zinc/32/36/14/790323614.db2.gz DXIMLZLUKVYOJZ-JTQLQIEISA-N 0 0 307.375 2.206 50 30 DEEARN CC(C)C(=O)N1CCC[C@@H](NC(=O)c2cc(F)cc(C#N)c2)C1 ZINC000826768230 783659752 /nfs/dbraw/zinc/65/97/52/783659752.db2.gz CDPPHYIANGKNKG-OAHLLOKOSA-N 0 0 317.364 2.074 50 30 DEEARN C#CCCCN1C(=O)N[C@@H](c2cccc(Br)c2)C1=O ZINC000585122922 789708952 /nfs/dbraw/zinc/70/89/52/789708952.db2.gz IWYZTFDCSBINIS-LBPRGKRZSA-N 0 0 321.174 2.455 50 30 DEEARN C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)cc1 ZINC000585122156 789709248 /nfs/dbraw/zinc/70/92/48/789709248.db2.gz ORNJMZGEWKXMSL-QGZVFWFLSA-N 0 0 310.397 2.046 50 30 DEEARN N#Cc1cnc(N2CC3(CCOCC3)CC[C@H]2CO)c(Cl)c1 ZINC000952878195 792793291 /nfs/dbraw/zinc/79/32/91/792793291.db2.gz ZPGBHEQDOCQRHC-ZDUSSCGKSA-N 0 0 321.808 2.365 50 30 DEEARN C#CCCC1(CCC(=O)Nc2ccnn2C[C@H]2CCOC2)N=N1 ZINC000952882318 792797695 /nfs/dbraw/zinc/79/76/95/792797695.db2.gz UJIKADUNXLEPPB-CYBMUJFWSA-N 0 0 315.377 2.214 50 30 DEEARN Cn1cnnc1CC1CCN(c2ncc(C#N)cc2Cl)CC1 ZINC000952992440 792854176 /nfs/dbraw/zinc/85/41/76/792854176.db2.gz DTSSCDSFBTVESH-UHFFFAOYSA-N 0 0 316.796 2.194 50 30 DEEARN COc1ccc(OCCCN2CCn3nc(C#N)cc3C2)cc1 ZINC001506399560 1061939096 /nfs/dbraw/zinc/93/90/96/1061939096.db2.gz ANKXYLZMNQOPJE-UHFFFAOYSA-N 0 0 312.373 2.048 50 30 DEEARN COCCOCC(=O)N[C@H](C#N)c1cccc(Cl)c1Cl ZINC000079049670 185149319 /nfs/dbraw/zinc/14/93/19/185149319.db2.gz AABZTSAQWRTGEZ-LLVKDONJSA-N 0 0 317.172 2.337 50 30 DEEARN CC[C@@H](CC#N)NC(=O)[C@H](NC(=O)OC(C)(C)C)C1CCC1 ZINC000408521840 529446983 /nfs/dbraw/zinc/44/69/83/529446983.db2.gz PNPFWEHTXMZJQU-QWHCGFSZSA-N 0 0 309.410 2.488 50 30 DEEARN COC(=O)[C@@H](NC[C@H]1Cc2ccccc2O1)c1cccc(C#N)c1 ZINC000083030138 185211776 /nfs/dbraw/zinc/21/17/76/185211776.db2.gz IPWCLJXYCTUCPE-AEFFLSMTSA-N 0 0 322.364 2.366 50 30 DEEARN CCCNc1ccc(C#N)cc1NC(=O)[C@@H]1CN(CC)CCO1 ZINC000089960218 185271865 /nfs/dbraw/zinc/27/18/65/185271865.db2.gz WVEUOUIERWQWPG-INIZCTEOSA-N 0 0 316.405 2.039 50 30 DEEARN N#Cc1ccc(N2CCN(Cc3cncs3)CC2)c(F)c1 ZINC000092596821 185328324 /nfs/dbraw/zinc/32/83/24/185328324.db2.gz YSTBFARLBIQTJW-UHFFFAOYSA-N 0 0 302.378 2.476 50 30 DEEARN Cc1cc(C)c(C#N)c(N2C[C@H]3CC[C@@H](C2)C(=O)N3CC2CC2)n1 ZINC000095392834 185351850 /nfs/dbraw/zinc/35/18/50/185351850.db2.gz KTEVAWCAZANWPB-JKSUJKDBSA-N 0 0 324.428 2.407 50 30 DEEARN CCO[C@@H]1C[C@@H](O)C12CCN(c1ccc(Cl)c(C#N)n1)CC2 ZINC000095400825 185354391 /nfs/dbraw/zinc/35/43/91/185354391.db2.gz ZKBGFRMSGLWLBP-ZIAGYGMSSA-N 0 0 321.808 2.363 50 30 DEEARN Cn1c(-c2ccccc2Cl)nnc1S(=O)(=O)CCCC#N ZINC000097097910 185409453 /nfs/dbraw/zinc/40/94/53/185409453.db2.gz QJNNMAHIGNYOLX-UHFFFAOYSA-N 0 0 324.793 2.213 50 30 DEEARN COC(=O)CCN(Cc1ccncc1)C(=O)C#Cc1ccccc1 ZINC000084811383 539399028 /nfs/dbraw/zinc/39/90/28/539399028.db2.gz HLOZWKQIEUKVCS-UHFFFAOYSA-N 0 0 322.364 2.025 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N(C)C)cn1 ZINC000068806935 190784021 /nfs/dbraw/zinc/78/40/21/190784021.db2.gz SVGFHSAOBRBLQM-LBPRGKRZSA-N 0 0 310.357 2.425 50 30 DEEARN C=C(Br)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000069558238 190802575 /nfs/dbraw/zinc/80/25/75/190802575.db2.gz NJEVNHHWSAIMCE-UHFFFAOYSA-N 0 0 311.091 2.099 50 30 DEEARN C#CCOC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1 ZINC000069842718 190826555 /nfs/dbraw/zinc/82/65/55/190826555.db2.gz CSNAQKQTJFWCCJ-UHFFFAOYSA-N 0 0 314.362 2.451 50 30 DEEARN C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2ccnc2)C1 ZINC000069930008 190839904 /nfs/dbraw/zinc/83/99/04/190839904.db2.gz FZJFKCJMGIKDHI-GOEBONIOSA-N 0 0 324.384 2.386 50 30 DEEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1O ZINC000000132933 180703935 /nfs/dbraw/zinc/70/39/35/180703935.db2.gz GIXUPNUDDGQFEK-OAHLLOKOSA-N 0 0 312.329 2.014 50 30 DEEARN C#CCOc1cc([N+](=O)[O-])cc2sc(C(=O)OC)c(N)c21 ZINC000002807669 180960409 /nfs/dbraw/zinc/96/04/09/180960409.db2.gz KQOGIPCRMMOOFU-UHFFFAOYSA-N 0 0 306.299 2.190 50 30 DEEARN Cc1cccc(C(=O)OCC(=O)Nc2ccccc2C#N)c1O ZINC000003232739 180993925 /nfs/dbraw/zinc/99/39/25/180993925.db2.gz ANRQJLNMKSGYBV-UHFFFAOYSA-N 0 0 310.309 2.368 50 30 DEEARN C=CCn1c(C)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000003451052 181021551 /nfs/dbraw/zinc/02/15/51/181021551.db2.gz JMGCOUKYMBQKRX-UHFFFAOYSA-N 0 0 313.386 2.301 50 30 DEEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccccc1F ZINC000004185194 181082975 /nfs/dbraw/zinc/08/29/75/181082975.db2.gz WMHBYEQKCBBWLG-CYBMUJFWSA-N 0 0 306.362 2.348 50 30 DEEARN COc1cccc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)c1OC ZINC000004263249 181089127 /nfs/dbraw/zinc/08/91/27/181089127.db2.gz IFKMYSMQHZCPEJ-CQSZACIVSA-N 0 0 314.345 2.173 50 30 DEEARN N#Cc1nc(COc2ccc(F)cc2)oc1N1CCOCC1 ZINC000004268522 181089859 /nfs/dbraw/zinc/08/98/59/181089859.db2.gz LTMPSRSOBWZLJC-UHFFFAOYSA-N 0 0 303.293 2.101 50 30 DEEARN CCOC(=O)[C@H](OS(=O)(=O)c1ccccc1)C(C)(C)C ZINC000004576613 181125987 /nfs/dbraw/zinc/12/59/87/181125987.db2.gz XJCHEVIZUXSHHG-LBPRGKRZSA-N 0 0 300.376 2.370 50 30 DEEARN Cc1cc(C(=O)N(C)C2(C#N)CCC2)ccc1N1CCNC1=O ZINC000066321432 354708923 /nfs/dbraw/zinc/70/89/23/354708923.db2.gz IFAPIPBTGLEQFK-UHFFFAOYSA-N 0 0 312.373 2.043 50 30 DEEARN CN(C)/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000004894808 181169054 /nfs/dbraw/zinc/16/90/54/181169054.db2.gz ARBYVWXZMNVWDW-FOWTUZBSSA-N 0 0 304.371 2.350 50 30 DEEARN C=CCOc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)c1 ZINC000004914882 181172197 /nfs/dbraw/zinc/17/21/97/181172197.db2.gz FUOKFTZFCSMTKT-OAHLLOKOSA-N 0 0 316.357 2.442 50 30 DEEARN CCCN(CC#N)Cc1noc([C@@H]2COc3ccccc3O2)n1 ZINC000075613217 355096824 /nfs/dbraw/zinc/09/68/24/355096824.db2.gz RUDRJBITNIAPGK-AWEZNQCLSA-N 0 0 314.345 2.318 50 30 DEEARN CCOc1ccc(NC(=O)C#Cc2ccccc2)c(C(N)=O)c1 ZINC000078986557 355288968 /nfs/dbraw/zinc/28/89/68/355288968.db2.gz SFGMZOUNQGDJBX-UHFFFAOYSA-N 0 0 308.337 2.174 50 30 DEEARN N#C[C@H](C(=O)c1cccc(-n2cccn2)n1)c1ccc(F)cn1 ZINC000078984828 355289384 /nfs/dbraw/zinc/28/93/84/355289384.db2.gz GNBPFWWTTGLQNR-LBPRGKRZSA-N 0 0 307.288 2.291 50 30 DEEARN C#CCOc1ccc(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)cc1 ZINC000078997027 355290577 /nfs/dbraw/zinc/29/05/77/355290577.db2.gz PRKKYFFECBQDHJ-ROUUACIJSA-N 0 0 307.349 2.087 50 30 DEEARN N#CCCCCn1cc(F)cc(I)c1=O ZINC000097377700 355704806 /nfs/dbraw/zinc/70/48/06/355704806.db2.gz CHGVWNKXWOCAPB-UHFFFAOYSA-N 0 0 320.105 2.286 50 30 DEEARN Cn1c2ccccc2nc1C1=C(N)N(c2cccc(F)c2)CC1=O ZINC000005214017 181217718 /nfs/dbraw/zinc/21/77/18/181217718.db2.gz FZSLJECKHKFCLA-UHFFFAOYSA-N 0 0 322.343 2.429 50 30 DEEARN C[C@@]1(c2cc(F)cc(F)c2)NC(=O)N(CCCCC#N)C1=O ZINC000160471322 355965562 /nfs/dbraw/zinc/96/55/62/355965562.db2.gz BJGQGAWDJIIYBA-HNNXBMFYSA-N 0 0 307.300 2.426 50 30 DEEARN CC(C)(C)[C@H](CCO)NC(=O)NCc1ccc(C#N)cc1F ZINC000162998204 355972141 /nfs/dbraw/zinc/97/21/41/355972141.db2.gz XNAPTAHMMIRMSA-AWEZNQCLSA-N 0 0 307.369 2.294 50 30 DEEARN C=CCN(C)C(=O)N[C@@H]1CCC(=O)N(C)[C@@H]1c1cccs1 ZINC000195570710 356258160 /nfs/dbraw/zinc/25/81/60/356258160.db2.gz STBZYFNDQAUUJM-RISCZKNCSA-N 0 0 307.419 2.237 50 30 DEEARN C=CC[C@H](CC)NC(=O)NCC(=O)N1Cc2ccccc2C1 ZINC000225585180 356276399 /nfs/dbraw/zinc/27/63/99/356276399.db2.gz GROFLKLTKGCYCH-HNNXBMFYSA-N 0 0 301.390 2.183 50 30 DEEARN COc1ccccc1C[C@H](C)CC(=O)N[C@@H](C#N)[C@H]1CCOC1 ZINC000245343978 356307706 /nfs/dbraw/zinc/30/77/06/356307706.db2.gz WTDBSYWHBGPWSW-BPUTZDHNSA-N 0 0 316.401 2.309 50 30 DEEARN CC(=O)c1ccc(F)cc1OCC(=O)N[C@@](C)(C#N)C1CC1 ZINC000089331220 192769171 /nfs/dbraw/zinc/76/91/71/192769171.db2.gz FODPGSGBVYUCSJ-INIZCTEOSA-N 0 0 304.321 2.216 50 30 DEEARN CN1Cc2ccc(NC(=O)C(=O)Nc3ccc(C#N)cc3)cc2C1 ZINC000189415877 200397970 /nfs/dbraw/zinc/39/79/70/200397970.db2.gz TUXHBWCUZMOBQL-UHFFFAOYSA-N 0 0 320.352 2.081 50 30 DEEARN COc1cccc(N2CCN(c3nccnc3C#N)CC2(C)C)c1 ZINC000670464119 540937695 /nfs/dbraw/zinc/93/76/95/540937695.db2.gz JOSVWRHDBRBGAV-UHFFFAOYSA-N 0 0 323.400 2.462 50 30 DEEARN C[C@@]1(CNC(=O)NCc2cccc(C#N)c2)CCCC[C@H]1O ZINC000089919316 192905949 /nfs/dbraw/zinc/90/59/49/192905949.db2.gz CFLLEAQJDCKDHG-WBVHZDCISA-N 0 0 301.390 2.299 50 30 DEEARN CN([C@@](C)(C#N)C1CC1)S(=O)(=O)c1cccc2nsnc21 ZINC000194816383 201294497 /nfs/dbraw/zinc/29/44/97/201294497.db2.gz VVKFDKBOPOLORK-ZDUSSCGKSA-N 0 0 322.415 2.004 50 30 DEEARN COCCOC1CCN(c2nc3c(cc2C#N)CCCC3)CC1 ZINC000091483456 193062509 /nfs/dbraw/zinc/06/25/09/193062509.db2.gz OAYSDMGZTFYJLF-UHFFFAOYSA-N 0 0 315.417 2.464 50 30 DEEARN C=CC[C@@]1(CO)CCCN(CCS(=O)(=O)c2ccccc2)C1 ZINC000091691258 193093318 /nfs/dbraw/zinc/09/33/18/193093318.db2.gz UTKGASINRKDQHY-QGZVFWFLSA-N 0 0 323.458 2.111 50 30 DEEARN CCn1c(C)cc(C(=O)CSc2ncc(C#N)c(N)n2)c1C ZINC000008991621 181595523 /nfs/dbraw/zinc/59/55/23/181595523.db2.gz IDGJHDIEDWCVKN-UHFFFAOYSA-N 0 0 315.402 2.344 50 30 DEEARN Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)n1 ZINC000009368646 181618270 /nfs/dbraw/zinc/61/82/70/181618270.db2.gz YSSWEKUGVOVXBZ-STQMWFEESA-N 0 0 319.430 2.346 50 30 DEEARN CC/N=C1\SC(CC(=O)NC2CCCCC2)C(=O)N1CC ZINC000013153517 181834566 /nfs/dbraw/zinc/83/45/66/181834566.db2.gz QLJULGLASUDEHU-KXEGMRRWSA-N 0 0 311.451 2.165 50 30 DEEARN N#Cc1cc(C#N)c(SCC(=O)Nc2ccccc2)nc1N ZINC000018240431 182099969 /nfs/dbraw/zinc/09/99/69/182099969.db2.gz DGQKUYNJNIVVAW-UHFFFAOYSA-N 0 0 309.354 2.138 50 30 DEEARN C[C@H]1CCCc2sc(NC(=O)CN3CCOCC3)c(C#N)c21 ZINC000019796999 182150871 /nfs/dbraw/zinc/15/08/71/182150871.db2.gz FAQJPPJALATCPL-NSHDSACASA-N 0 0 319.430 2.330 50 30 DEEARN CN1CCN(NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000019879860 182159889 /nfs/dbraw/zinc/15/98/89/182159889.db2.gz WWFYBYYKQPHBGR-UHFFFAOYSA-N 0 0 303.193 2.482 50 30 DEEARN N#Cc1ccc(OCC(=O)OCc2nnsc2Cl)cc1 ZINC000021244935 182270450 /nfs/dbraw/zinc/27/04/50/182270450.db2.gz CLZZAVLCNOFFTP-UHFFFAOYSA-N 0 0 309.734 2.185 50 30 DEEARN Cc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1C ZINC000023438498 182361732 /nfs/dbraw/zinc/36/17/32/182361732.db2.gz UYOCSAMXRLDPDO-UHFFFAOYSA-N 0 0 322.412 2.163 50 30 DEEARN N#Cc1ccc(F)c(COC(=O)CCN2CCSC2=O)c1 ZINC000032860331 182672094 /nfs/dbraw/zinc/67/20/94/182672094.db2.gz DSVDXIWHVXGLRK-UHFFFAOYSA-N 0 0 308.334 2.299 50 30 DEEARN C#Cc1cccc(NCc2cc(=O)n3nc(CC)sc3n2)c1 ZINC000040494050 183080729 /nfs/dbraw/zinc/08/07/29/183080729.db2.gz ATYYVDMXMYSCFY-UHFFFAOYSA-N 0 0 310.382 2.307 50 30 DEEARN COc1ccc2c(c1)OC[C@@H](C(=O)NCC#Cc1ccccc1)C2 ZINC000058357663 184108937 /nfs/dbraw/zinc/10/89/37/184108937.db2.gz GWLQSLNUIJDAEO-KRWDZBQOSA-N 0 0 321.376 2.414 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)C(=O)CCNC(=O)[C@H]1C[C@@H]1C ZINC000065474554 184351505 /nfs/dbraw/zinc/35/15/05/184351505.db2.gz JXXGAHVPXHDUOR-RDJZCZTQSA-N 0 0 312.413 2.119 50 30 DEEARN CC(C)N(CCCNc1ccc(C#N)cc1F)S(C)(=O)=O ZINC000065552474 184364966 /nfs/dbraw/zinc/36/49/66/184364966.db2.gz SQEUKBUHGYXXHO-UHFFFAOYSA-N 0 0 313.398 2.169 50 30 DEEARN C=C(C)CN(CC)C(=O)CCc1c(C)nc2ncnn2c1C ZINC000065507167 184356534 /nfs/dbraw/zinc/35/65/34/184356534.db2.gz MORFTWJMBZZTGJ-UHFFFAOYSA-N 0 0 301.394 2.098 50 30 DEEARN CC(C)Cc1ncc2c(n1)CN(C(=O)c1ccc(C#N)nc1)C2 ZINC000067674295 184477488 /nfs/dbraw/zinc/47/74/88/184477488.db2.gz FZXDJAGHVREVGZ-UHFFFAOYSA-N 0 0 307.357 2.098 50 30 DEEARN CCN(C[C@H](C)C#N)C(=O)c1cnn(C)c1-n1c(C)ccc1C ZINC000065591984 285043203 /nfs/dbraw/zinc/04/32/03/285043203.db2.gz FFWUQUQTMKWCOZ-GFCCVEGCSA-N 0 0 313.405 2.449 50 30 DEEARN Cn1cccc1[C@@H]1CCCN1S(=O)(=O)c1ccccc1C#N ZINC000014101948 257268547 /nfs/dbraw/zinc/26/85/47/257268547.db2.gz LXAZDFGSEADJGH-HNNXBMFYSA-N 0 0 315.398 2.423 50 30 DEEARN Cc1cc[nH]c(=O)c1C(=O)OC[C@@H](C#N)Cc1cccs1 ZINC000096014212 224538863 /nfs/dbraw/zinc/53/88/63/224538863.db2.gz XOTYBSABKQMZRB-LLVKDONJSA-N 0 0 302.355 2.284 50 30 DEEARN N#Cc1cncnc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 ZINC000685940622 542768978 /nfs/dbraw/zinc/76/89/78/542768978.db2.gz QBTXRQUFFUSCHI-GUYCJALGSA-N 0 0 322.372 2.167 50 30 DEEARN Cc1cc(OCC(=O)ONC(=N)c2cccnc2)ccc1Cl ZINC000004304098 401726006 /nfs/dbraw/zinc/72/60/06/401726006.db2.gz QTIPDFOCWLTDDW-UHFFFAOYSA-N 0 0 319.748 2.286 50 30 DEEARN CCn1c2ccc(S(N)(=O)=O)cc2nc1SCCCC#N ZINC000005083424 401728843 /nfs/dbraw/zinc/72/88/43/401728843.db2.gz JDUXAPMIYJUXNY-UHFFFAOYSA-N 0 0 324.431 2.099 50 30 DEEARN Cc1cccc(-n2c(N)c(C#N)c3c(c2=O)COC(C)(C)C3)c1 ZINC000006661160 401732176 /nfs/dbraw/zinc/73/21/76/401732176.db2.gz IITVUFGTCDSCOJ-UHFFFAOYSA-N 0 0 309.369 2.451 50 30 DEEARN C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)N(C)c1ccccc1 ZINC000007046091 401735754 /nfs/dbraw/zinc/73/57/54/401735754.db2.gz VKUKYKPMFKBFHN-SNVBAGLBSA-N 0 0 313.386 2.074 50 30 DEEARN N#Cc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O ZINC000000119133 401688285 /nfs/dbraw/zinc/68/82/85/401688285.db2.gz FPINUSXEEMYPNX-UHFFFAOYSA-N 0 0 319.320 2.183 50 30 DEEARN C=CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1 ZINC000000182384 401689497 /nfs/dbraw/zinc/68/94/97/401689497.db2.gz XXCOZVFKUHTZGI-UHFFFAOYSA-N 0 0 319.386 2.175 50 30 DEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 ZINC000000203805 401690046 /nfs/dbraw/zinc/69/00/46/401690046.db2.gz XXTWPKGGGJWCOJ-CQSZACIVSA-N 0 0 313.353 2.459 50 30 DEEARN Cc1cc([N+](=O)[O-])ccc1C(=O)N(CCC#N)C1CCOCC1 ZINC000071889102 401692682 /nfs/dbraw/zinc/69/26/82/401692682.db2.gz BCFLSAIFUKBJOB-UHFFFAOYSA-N 0 0 317.345 2.438 50 30 DEEARN COc1ccc(Cl)c(S(=O)(=O)N(C)[C@@H](C)CC#N)c1 ZINC000071900682 401694434 /nfs/dbraw/zinc/69/44/34/401694434.db2.gz ZIKKDBFJPZTJMY-VIFPVBQESA-N 0 0 302.783 2.271 50 30 DEEARN N#CCc1ccc(OCCSc2nc3ncccn3n2)cc1 ZINC000071899331 401694542 /nfs/dbraw/zinc/69/45/42/401694542.db2.gz ZSIQYYWDWMTXDP-UHFFFAOYSA-N 0 0 311.370 2.361 50 30 DEEARN C=CCNC(=O)N(C)[C@H]1CCN(c2ccccc2Cl)C1=O ZINC000071898350 401694715 /nfs/dbraw/zinc/69/47/15/401694715.db2.gz JDUHEUWIDUFISV-ZDUSSCGKSA-N 0 0 307.781 2.273 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 ZINC000000351083 401694967 /nfs/dbraw/zinc/69/49/67/401694967.db2.gz FNTCWPJIMZGGJG-MRXNPFEDSA-N 0 0 324.336 2.272 50 30 biogenic DEEARN CCO[C@H]1C[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C ZINC000071915826 401696965 /nfs/dbraw/zinc/69/69/65/401696965.db2.gz IUISRNHKZROHKP-CABCVRRESA-N 0 0 322.430 2.181 50 30 DEEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000000435824 401698292 /nfs/dbraw/zinc/69/82/92/401698292.db2.gz OOOLPNHDHGDYPS-XNTDXEJSSA-N 0 0 319.342 2.216 50 30 DEEARN O=C(NOC(=O)c1cc(Cl)cc(Cl)c1)c1csnn1 ZINC000001387638 401706659 /nfs/dbraw/zinc/70/66/59/401706659.db2.gz QFIBDDUCBVJUBE-UHFFFAOYSA-N 0 0 318.141 2.347 50 30 DEEARN CN(C)c1cccc2c1cccc2S(=O)(=O)NCCS ZINC000013162937 401797324 /nfs/dbraw/zinc/79/73/24/401797324.db2.gz NIZZMACEVFIQSD-UHFFFAOYSA-N 0 0 310.444 2.114 50 30 in-vitro DEEARN COC(=O)c1c(C)nc(=O)[nH]c1SCc1ccc(C#N)cc1 ZINC000013637929 401802369 /nfs/dbraw/zinc/80/23/69/401802369.db2.gz FMTOAQZSNSXYPY-UHFFFAOYSA-N 0 0 315.354 2.029 50 30 DEEARN Cc1cc(S(=O)(=O)N(C)CCC#N)ccc1Br ZINC000014076859 401806202 /nfs/dbraw/zinc/80/62/02/401806202.db2.gz GVQVBZWZCJLBDJ-UHFFFAOYSA-N 0 0 317.208 2.292 50 30 DEEARN N#Cc1ncn(CC(=O)N[C@@H](c2cccs2)c2ccccc2)n1 ZINC000014144259 401807728 /nfs/dbraw/zinc/80/77/28/401807728.db2.gz YWXDXSSVZMEDJX-MRXNPFEDSA-N 0 0 323.381 2.117 50 30 DEEARN N#Cc1ccc(NC(=O)CCNC(=O)NCc2ccccc2)cc1 ZINC000014183469 401808206 /nfs/dbraw/zinc/80/82/06/401808206.db2.gz NCSJLCWRWNQFPZ-UHFFFAOYSA-N 0 0 322.368 2.386 50 30 DEEARN CN(C)C(=O)C1(CNC(=O)Nc2cccc(C#N)c2)CCCC1 ZINC000075138255 401751622 /nfs/dbraw/zinc/75/16/22/401751622.db2.gz RTKPHRDVEVMKMM-UHFFFAOYSA-N 0 0 314.389 2.328 50 30 DEEARN COc1cc(OC)c(OC)cc1/C=C1\C(=O)C2CCN1CC2 ZINC000008469645 401752955 /nfs/dbraw/zinc/75/29/55/401752955.db2.gz JFCKUVSJKUYGJK-MDWZMJQESA-N 0 0 303.358 2.348 50 30 DEEARN OCC#CCSc1nnc(-c2ccncc2)n1-c1ccccc1 ZINC000008715420 401755891 /nfs/dbraw/zinc/75/58/91/401755891.db2.gz YVQZDRSQYXRJDL-UHFFFAOYSA-N 0 0 322.393 2.417 50 30 DEEARN N#Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2=O)cc1 ZINC000075521198 401761652 /nfs/dbraw/zinc/76/16/52/401761652.db2.gz OSCCUGGECIYZPG-INIZCTEOSA-N 0 0 323.327 2.233 50 30 DEEARN O=C(Nc1ccccc1C#Cc1ccccc1)[C@H]1CCC(=O)N1 ZINC000076093723 401782252 /nfs/dbraw/zinc/78/22/52/401782252.db2.gz LCSGSBLSOYHZKN-QGZVFWFLSA-N 0 0 304.349 2.304 50 30 DEEARN C[C@H](Nc1ccc(CC#N)cc1)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000012542941 401787772 /nfs/dbraw/zinc/78/77/72/401787772.db2.gz XMZMLWJECCSZAF-MCIONIFRSA-N 0 0 301.390 2.189 50 30 DEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N(C)CCCC)c1 ZINC000012988249 401794646 /nfs/dbraw/zinc/79/46/46/401794646.db2.gz KZXJMXGTFXGTJE-UHFFFAOYSA-N 0 0 310.419 2.023 50 30 DEEARN CC(=O)N1C[C@H](C(=O)Nc2cccc(C#N)c2)Oc2ccccc21 ZINC000012987724 401795025 /nfs/dbraw/zinc/79/50/25/401795025.db2.gz BXNWSJPHTAIJGI-QGZVFWFLSA-N 0 0 321.336 2.311 50 30 DEEARN O=c1[nH]c2ccc(/N=C\c3ccc(N4CCOCC4)cc3)cc2[nH]1 ZINC000018175989 401821356 /nfs/dbraw/zinc/82/13/56/401821356.db2.gz YCVGBDGKXYZIGU-UNOMPAQXSA-N 0 0 322.368 2.443 50 30 DEEARN COc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1OC ZINC000018190055 401821456 /nfs/dbraw/zinc/82/14/56/401821456.db2.gz FTFDSLXQFOOJNO-UHFFFAOYSA-N 0 0 310.313 2.100 50 30 DEEARN Cc1cc(C)c(C#N)c(NCc2ccc(N3CCOCC3)nc2)n1 ZINC000025005614 401830444 /nfs/dbraw/zinc/83/04/44/401830444.db2.gz QDRNCAJEJZXEQU-UHFFFAOYSA-N 0 0 323.400 2.414 50 30 DEEARN Cc1oc(NC(=O)[C@@H](C)N2C[C@@H](C)O[C@@H](C)C2)c(C#N)c1C ZINC000025411693 401834091 /nfs/dbraw/zinc/83/40/91/401834091.db2.gz UZMCPQMTNSEYQN-JFGNBEQYSA-N 0 0 305.378 2.204 50 30 DEEARN N#CCCSc1ccccc1NC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000078568799 401856817 /nfs/dbraw/zinc/85/68/17/401856817.db2.gz NCMOCYBINYGABG-NSHDSACASA-N 0 0 324.427 2.066 50 30 DEEARN C[C@H](NC1=NS(=O)(=O)c2ccccc21)c1ccc(C#N)cc1 ZINC000078643627 401859786 /nfs/dbraw/zinc/85/97/86/401859786.db2.gz UBQKGXRRQQGBPD-NSHDSACASA-N 0 0 311.366 2.358 50 30 DEEARN CN(C)c1ccc(NC(=O)COC(=O)c2cccc(C#N)c2)cc1 ZINC000030546424 401864021 /nfs/dbraw/zinc/86/40/21/401864021.db2.gz HFYROEFTYWOYBK-UHFFFAOYSA-N 0 0 323.352 2.420 50 30 DEEARN Cc1nc(C)c(C(=O)OCCNc2ncccc2C#N)s1 ZINC000089559056 401951626 /nfs/dbraw/zinc/95/16/26/401951626.db2.gz GVGMANDNXQJMER-UHFFFAOYSA-N 0 0 302.359 2.296 50 30 DEEARN C=CCNC(=O)c1ccc(NC(=O)NCc2ccccn2)cc1 ZINC000048149098 401995078 /nfs/dbraw/zinc/99/50/78/401995078.db2.gz UZTXIOBZUIVAHG-UHFFFAOYSA-N 0 0 310.357 2.319 50 30 DEEARN N#CCCN(CCC#N)C(=O)c1ccc(N2CCCC2=O)cc1 ZINC000048264943 401996698 /nfs/dbraw/zinc/99/66/98/401996698.db2.gz SQMMOGVVRZWGQT-UHFFFAOYSA-N 0 0 310.357 2.083 50 30 DEEARN N#Cc1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(O)c(O)c1 ZINC000049547626 402019550 /nfs/dbraw/zinc/01/95/50/402019550.db2.gz PXEYQNYJKHBBLC-MRXNPFEDSA-N 0 0 322.324 2.188 50 30 DEEARN Cn1c(CON=C(N)c2cccc(Cl)c2)nnc1C1CC1 ZINC000095460319 402033053 /nfs/dbraw/zinc/03/30/53/402033053.db2.gz ZWUYODRCTSCZPK-UHFFFAOYSA-N 0 0 305.769 2.183 50 30 DEEARN N#Cc1ccc(NCc2ccc(N3CCC(CO)CC3)nc2)nc1 ZINC000052446904 402042136 /nfs/dbraw/zinc/04/21/36/402042136.db2.gz RDQUVPZYSFOYOY-UHFFFAOYSA-N 0 0 323.400 2.169 50 30 DEEARN N#CCNC(=O)CN1CCSC[C@H]1c1ccc(Cl)cc1 ZINC000096407695 402078818 /nfs/dbraw/zinc/07/88/18/402078818.db2.gz AZXOOEUCMHDUMD-ZDUSSCGKSA-N 0 0 309.822 2.070 50 30 DEEARN N#C[C@@]1(NC(=O)CCC(=O)c2ccc(F)c(F)c2)CCSC1 ZINC000096461561 402091837 /nfs/dbraw/zinc/09/18/37/402091837.db2.gz SKTPMTHECIPLME-HNNXBMFYSA-N 0 0 324.352 2.443 50 30 DEEARN Cc1ccc(-c2nc(NC(=O)C3=NN(C)C(=O)CC3)n[nH]2)s1 ZINC000058226630 402099713 /nfs/dbraw/zinc/09/97/13/402099713.db2.gz GECQBRJMNDRIGL-UHFFFAOYSA-N 0 0 318.362 2.038 50 30 DEEARN CN(C)c1ccc(COC(=O)c2ccc(C#N)[nH]2)cc1[N+](=O)[O-] ZINC000097107223 402107968 /nfs/dbraw/zinc/10/79/68/402107968.db2.gz ZCLGLVLLOIQQFL-UHFFFAOYSA-N 0 0 314.301 2.218 50 30 DEEARN N#Cc1cc(NCCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-] ZINC000097144755 402111454 /nfs/dbraw/zinc/11/14/54/402111454.db2.gz FIOMWCWMPOXANL-UHFFFAOYSA-N 0 0 310.313 2.220 50 30 DEEARN N#Cc1ccnc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)c1 ZINC000065410179 402125130 /nfs/dbraw/zinc/12/51/30/402125130.db2.gz YDNFTYVYULYRRU-LSDHHAIUSA-N 0 0 323.352 2.037 50 30 DEEARN Cc1cc(N2CCC(N(C)c3ccc(C#N)cn3)CC2)nc(C)n1 ZINC000065623927 402126890 /nfs/dbraw/zinc/12/68/90/402126890.db2.gz UUQHYHPXAKDLLW-UHFFFAOYSA-N 0 0 322.416 2.465 50 30 DEEARN C=CCN1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)OC ZINC000066562453 402136754 /nfs/dbraw/zinc/13/67/54/402136754.db2.gz KGXFMLPDQUAYDA-CQSZACIVSA-N 0 0 305.374 2.352 50 30 DEEARN CCNC(=O)CC1S/C(=N\c2ccccc2C)N(C)C1=O ZINC000100204717 402140299 /nfs/dbraw/zinc/14/02/99/402140299.db2.gz FDXKWQUWOLZNDX-UWENYHRYSA-N 0 0 305.403 2.083 50 30 DEEARN CC#CCN(C)S(=O)(=O)c1ccccc1Br ZINC000097379341 402123893 /nfs/dbraw/zinc/12/38/93/402123893.db2.gz IKEKAMMWOKYBFL-UHFFFAOYSA-N 0 0 302.193 2.093 50 30 DEEARN N#Cc1ncn(Cc2csc(-c3ccc4c(c3)OCO4)n2)n1 ZINC000069414664 402221838 /nfs/dbraw/zinc/22/18/38/402221838.db2.gz HRFCEDKNJDPGKC-UHFFFAOYSA-N 0 0 311.326 2.050 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H](n2ccnc2)C1 ZINC000069706701 402240304 /nfs/dbraw/zinc/24/03/04/402240304.db2.gz KFQINULDQKUUPO-GOEBONIOSA-N 0 0 324.384 2.386 50 30 DEEARN N#Cc1cccc(NC(=O)NCCn2c(=O)oc3ccccc32)c1 ZINC000069814545 402245190 /nfs/dbraw/zinc/24/51/90/402245190.db2.gz ZEDSKTBNLOASLV-UHFFFAOYSA-N 0 0 322.324 2.288 50 30 DEEARN C[C@]12CCC(=O)OC(C)(C)[C@]13O[C@@H]3C[C@]1(C)OC(=O)CC[C@H]21 ZINC000071786548 402277409 /nfs/dbraw/zinc/27/74/09/402277409.db2.gz HTSGPHPZSYMWBH-BXVRKOLZSA-N 0 0 308.374 2.362 50 30 DEEARN CC(C)OCC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000071828331 402284681 /nfs/dbraw/zinc/28/46/81/402284681.db2.gz IIZPVYONQRUQON-UHFFFAOYSA-N 0 0 315.417 2.018 50 30 DEEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(C)C[C@@H](C)C#N ZINC000229690296 402344689 /nfs/dbraw/zinc/34/46/89/402344689.db2.gz BDLIRIGIPUFAIS-RYUDHWBXSA-N 0 0 323.356 2.006 50 30 DEEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000230260780 402349804 /nfs/dbraw/zinc/34/98/04/402349804.db2.gz FZUPAIRFKLTQMK-IAOVAPTHSA-N 0 0 314.385 2.496 50 30 DEEARN Cc1cc(C#N)nc(N[C@H](CN2CCCC2=O)c2ccccc2)n1 ZINC000242302378 402444698 /nfs/dbraw/zinc/44/46/98/402444698.db2.gz YSCJJHLMFYGEHH-MRXNPFEDSA-N 0 0 321.384 2.432 50 30 DEEARN CC(=O)N[C@H]1C[C@@H](c2cc(NCc3cccc(C#N)c3)ncn2)C1 ZINC000252537543 402658266 /nfs/dbraw/zinc/65/82/66/402658266.db2.gz LNRJQPQZDQJCMS-IYBDPMFKSA-N 0 0 321.384 2.342 50 30 DEEARN Cc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ccc(C#N)cc2)n1 ZINC000253412555 402664189 /nfs/dbraw/zinc/66/41/89/402664189.db2.gz RJEPUPHCNUDCOH-LBPRGKRZSA-N 0 0 318.283 2.472 50 30 DEEARN N#Cc1cccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1 ZINC000195547926 402850811 /nfs/dbraw/zinc/85/08/11/402850811.db2.gz NAIZOXFVAOZBTQ-UHFFFAOYSA-N 0 0 318.384 2.152 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC=C(F)C1 ZINC000272129007 402900712 /nfs/dbraw/zinc/90/07/12/402900712.db2.gz RTZHCRZUSRXYLR-UHFFFAOYSA-N 0 0 303.337 2.294 50 30 DEEARN N#Cc1ccc(NCC(=O)NC[C@H]2CCc3cccnc32)cc1 ZINC000585122635 405872720 /nfs/dbraw/zinc/87/27/20/405872720.db2.gz JFMFJTNFSBIBBR-OAHLLOKOSA-N 0 0 306.369 2.211 50 30 DEEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)c3ccncc3)C2)c1 ZINC000575608064 406813492 /nfs/dbraw/zinc/81/34/92/406813492.db2.gz WAPKOWQGPKNOIZ-OAHLLOKOSA-N 0 0 308.341 2.032 50 30 DEEARN CN(C(=O)COc1ccccc1C#N)[C@@H]1[C@H]2CCO[C@H]2C1(C)C ZINC000245289668 225217501 /nfs/dbraw/zinc/21/75/01/225217501.db2.gz DJDLSLYBCVHUTR-KBRIMQKVSA-N 0 0 314.385 2.209 50 30 DEEARN N#CCN(C(=O)c1c[nH]c(=O)c(Br)c1)C1CCCC1 ZINC000266162737 225336362 /nfs/dbraw/zinc/33/63/62/225336362.db2.gz KTHDPTCNASYSNP-UHFFFAOYSA-N 0 0 324.178 2.458 50 30 DEEARN C=C(Br)CNC(=O)[C@@H](C)Oc1ccccc1C#N ZINC000049298797 424836907 /nfs/dbraw/zinc/83/69/07/424836907.db2.gz HXMVOZIAMLRHDU-SNVBAGLBSA-N 0 0 309.163 2.350 50 30 DEEARN O=C1NC(=Cc2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000102402419 424847806 /nfs/dbraw/zinc/84/78/06/424847806.db2.gz XTQNRYWCRVIUTO-RLDGMBHXSA-N 0 0 304.349 2.400 50 30 DEEARN CN1CCc2c(C#N)c(NCc3ccccc3)n3cnnc3c2C1 ZINC000013691259 277186942 /nfs/dbraw/zinc/18/69/42/277186942.db2.gz TVGAGSLOXWXYSD-UHFFFAOYSA-N 0 0 318.384 2.201 50 30 DEEARN C[C@@H]1CN(C[C@H]2CCCN2c2ncccc2C#N)C[C@H](C)O1 ZINC000195570846 288204980 /nfs/dbraw/zinc/20/49/80/288204980.db2.gz SOWXSXGEIDOUSK-IJEWVQPXSA-N 0 0 300.406 2.031 50 30 DEEARN Cc1c([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cnn1C ZINC000020616689 280254166 /nfs/dbraw/zinc/25/41/66/280254166.db2.gz UEPXIWMXZRQHKL-WDEREUQCSA-N 0 0 310.283 2.457 50 30 DEEARN Nc1nc2cc(S(=O)(=O)N=C3CCCCCN3)ccc2s1 ZINC000002654588 295370162 /nfs/dbraw/zinc/37/01/62/295370162.db2.gz LSIIJJCNQUULQK-UHFFFAOYSA-N 0 0 324.431 2.129 50 30 DEEARN O=C(C#Cc1ccccc1)N1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000176050006 295412279 /nfs/dbraw/zinc/41/22/79/295412279.db2.gz HZJDHUHBJBDVEX-GOSISDBHSA-N 0 0 318.376 2.128 50 30 DEEARN C[C@H]1CN(S(=O)(=O)CCCCC#N)[C@H](c2ccccc2)CO1 ZINC000096433549 300277859 /nfs/dbraw/zinc/27/78/59/300277859.db2.gz ZPWDMILUWBUASX-HOCLYGCPSA-N 0 0 322.430 2.472 50 30 DEEARN C#CCN(C(=O)c1ccc(CS(C)(=O)=O)o1)C1CCCCC1 ZINC000069453116 331920239 /nfs/dbraw/zinc/92/02/39/331920239.db2.gz GPIVQJBUHZZVNE-UHFFFAOYSA-N 0 0 323.414 2.232 50 30 DEEARN C#CCOc1ccccc1CN(C)C(=O)c1cc(OC)ccn1 ZINC000095397778 518332501 /nfs/dbraw/zinc/33/25/01/518332501.db2.gz UOHOLWUYENIVSN-UHFFFAOYSA-N 0 0 310.353 2.374 50 30 DEEARN C=CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)NCCc1ccccc1 ZINC000002894556 518928963 /nfs/dbraw/zinc/92/89/63/518928963.db2.gz WZLISVKYLHLYFT-DLBZAZTESA-N 0 0 312.413 2.230 50 30 DEEARN C=CCn1c(S[C@H]2C[C@@H](C)OC2=O)nc2ccsc2c1=O ZINC000026085978 519259862 /nfs/dbraw/zinc/25/98/62/519259862.db2.gz DJSSQEPQJDEPLR-SCZZXKLOSA-N 0 0 322.411 2.440 50 30 DEEARN CC(C)CN(CCC#N)C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000026711775 519714779 /nfs/dbraw/zinc/71/47/79/519714779.db2.gz NRTDQJBSEOISPW-HNNXBMFYSA-N 0 0 321.377 2.206 50 30 DEEARN CCCC/N=C1/NC(=O)C(CC(=O)NCc2ccccc2)S1 ZINC000021132890 519887127 /nfs/dbraw/zinc/88/71/27/519887127.db2.gz MLRRGIJQMVNYFU-CYBMUJFWSA-N 0 0 319.430 2.081 50 30 DEEARN C[C@@](C#N)(NC(=O)COc1ccc2c(c1)CCCC2=O)C1CC1 ZINC000058332656 525740339 /nfs/dbraw/zinc/74/03/39/525740339.db2.gz DHBLOMVNKOLFEY-SFHVURJKSA-N 0 0 312.369 2.393 50 30 DEEARN C[C@H](Oc1cccc(Cl)c1)C(=O)ONC(=N)c1ccccn1 ZINC000004978654 525947464 /nfs/dbraw/zinc/94/74/64/525947464.db2.gz OVRUMFQJCWGQSH-JTQLQIEISA-N 0 0 319.748 2.366 50 30 DEEARN C=CCN(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000193529526 526366422 /nfs/dbraw/zinc/36/64/22/526366422.db2.gz APKSWSHBWMIVJC-UHFFFAOYSA-N 0 0 318.398 2.467 50 30 DEEARN N#C[C@H](C(=O)CCn1c(=O)oc2ccccc21)c1ccccn1 ZINC000041493240 526504078 /nfs/dbraw/zinc/50/40/78/526504078.db2.gz WHENZMOUFLECLN-LBPRGKRZSA-N 0 0 307.309 2.256 50 30 DEEARN Cc1nc(C2=C(N)N(CCCOC(C)C)CC2=O)sc1C ZINC000013684750 526770288 /nfs/dbraw/zinc/77/02/88/526770288.db2.gz JOUAXHJBKDIYOY-UHFFFAOYSA-N 0 0 309.435 2.087 50 30 DEEARN O=C(Nc1nc[nH]n1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000026257904 527027633 /nfs/dbraw/zinc/02/76/33/527027633.db2.gz MDNRNNFVRMZOJH-QMMMGPOBSA-N 0 0 305.725 2.099 50 30 DEEARN CCOC(=O)c1ccc(OCC(=O)NC2(C#N)CCCC2)cc1 ZINC000005216664 528240636 /nfs/dbraw/zinc/24/06/36/528240636.db2.gz FZAMUSHJGCXLGW-UHFFFAOYSA-N 0 0 316.357 2.195 50 30 DEEARN C[C@@H](CNC(=O)N1CCC(c2c[nH]cn2)CC1)Cn1cccn1 ZINC000328588675 563929646 /nfs/dbraw/zinc/92/96/46/563929646.db2.gz VBZITHLBUWBLJE-ZDUSSCGKSA-N 0 0 316.409 2.036 50 30 DEEARN Cc1oc(NC(=O)[C@H](C)N2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C ZINC000229079489 563944899 /nfs/dbraw/zinc/94/48/99/563944899.db2.gz UZMCPQMTNSEYQN-NHCYSSNCSA-N 0 0 305.378 2.204 50 30 DEEARN CC(=O)N1CCC(C(=O)OCCCC#C[Si](C)(C)C)CC1 ZINC000888099819 635542844 /nfs/dbraw/zinc/54/28/44/635542844.db2.gz YPKVRRJPOXISJG-UHFFFAOYSA-N 0 0 309.482 2.449 50 30 DEEARN Cc1ccc(C)c(S(=O)(=O)NN=Cc2cccc(O)c2O)c1 ZINC000263625462 640446514 /nfs/dbraw/zinc/44/65/14/640446514.db2.gz MDIQNZJBXZVKKE-UHFFFAOYSA-N 0 0 320.370 2.027 50 30 DEEARN COc1nc(C)cc(N2CCC[C@@](C#N)(c3ccccn3)C2)n1 ZINC000585098919 789695820 /nfs/dbraw/zinc/69/58/20/789695820.db2.gz RFGAJLZTRGIRSJ-KRWDZBQOSA-N 0 0 309.373 2.250 50 30 DEEARN CC(=O)N[C@@H](C)C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000079049685 185149121 /nfs/dbraw/zinc/14/91/21/185149121.db2.gz PKMZWGRMIGQTKG-XHDPSFHLSA-N 0 0 301.390 2.190 50 30 DEEARN CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1sccc1C#N)CC2 ZINC000089986388 185274743 /nfs/dbraw/zinc/27/47/43/185274743.db2.gz ORBVHOIOJZACDM-QWHCGFSZSA-N 0 0 320.414 2.012 50 30 DEEARN C[C@@H](O)CNC(=O)c1cccc(OCc2cccc(C#N)c2)c1 ZINC000092315304 185312179 /nfs/dbraw/zinc/31/21/79/185312179.db2.gz FUJCGZVJVKWULT-CYBMUJFWSA-N 0 0 310.353 2.248 50 30 DEEARN N#CCN1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1 ZINC000092936560 185349938 /nfs/dbraw/zinc/34/99/38/185349938.db2.gz LSLMGOUPXMOUAK-UHFFFAOYSA-N 0 0 301.287 2.486 50 30 DEEARN COCCNC(=NC(=O)c1ccc(Cl)c(Cl)c1)OC ZINC000004491033 539327319 /nfs/dbraw/zinc/32/73/19/539327319.db2.gz ILNLTRIYCNCWLZ-UHFFFAOYSA-N 0 0 305.161 2.372 50 30 DEEARN COC(=O)C[C@H]1CSCCN1Cc1ccc(F)cc1C#N ZINC000095417557 185359352 /nfs/dbraw/zinc/35/93/52/185359352.db2.gz AIHMNVCHPQHNBE-AWEZNQCLSA-N 0 0 308.378 2.178 50 30 DEEARN COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@H](CSC)C1 ZINC000083207543 539388068 /nfs/dbraw/zinc/38/80/68/539388068.db2.gz QYVCJTWLVULNCC-DZGCQCFKSA-N 0 0 304.415 2.457 50 30 DEEARN Cc1ccccc1OCC(=O)[C@H](C#N)C(=O)Nc1ccccn1 ZINC000104055901 539437319 /nfs/dbraw/zinc/43/73/19/539437319.db2.gz LWEJMGBWZLPFRH-ZDUSSCGKSA-N 0 0 309.325 2.116 50 30 DEEARN C=CC[C@@]1(CO)CCCN(C(=O)c2nc(C)ncc2Cl)C1 ZINC000092028295 334959063 /nfs/dbraw/zinc/95/90/63/334959063.db2.gz BOMBURJPTZSEKP-OAHLLOKOSA-N 0 0 309.797 2.229 50 30 DEEARN N#Cc1cccnc1N[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000072166010 191065813 /nfs/dbraw/zinc/06/58/13/191065813.db2.gz UJMWXLBSVGDVTH-MRXNPFEDSA-N 0 0 324.359 2.348 50 30 DEEARN Cc1ncc2c(n1)CCC[C@H]2NC(=O)COc1ccccc1C#N ZINC000072242526 191086183 /nfs/dbraw/zinc/08/61/83/191086183.db2.gz JJWFDVKBNWCDQK-MRXNPFEDSA-N 0 0 322.368 2.229 50 30 DEEARN CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1 ZINC000072293835 191109935 /nfs/dbraw/zinc/10/99/35/191109935.db2.gz OMXFKVNEECXALN-DGCLKSJQSA-N 0 0 323.374 2.234 50 30 DEEARN C=CCNC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC)c2=O ZINC000003043419 353991729 /nfs/dbraw/zinc/99/17/29/353991729.db2.gz UNVNAZUFMUUERH-UHFFFAOYSA-N 0 0 303.387 2.385 50 30 DEEARN COc1cc2c(cc1OC)C(=CC(=O)c1ccccn1)NCC2 ZINC000004090196 181071955 /nfs/dbraw/zinc/07/19/55/181071955.db2.gz SABSPMARENUWEN-PTNGSMBKSA-N 0 0 310.353 2.468 50 30 biogenic DEEARN C=CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O ZINC000004313648 181095644 /nfs/dbraw/zinc/09/56/44/181095644.db2.gz YXLDLEMZZPAZDT-GYBQTFJISA-N 0 0 304.331 2.092 50 30 DEEARN C#CCN1C(=O)[C@](O)(CC(=O)c2cccs2)c2ccccc21 ZINC000004543413 181122623 /nfs/dbraw/zinc/12/26/23/181122623.db2.gz CUNZLHSOZIYVFD-KRWDZBQOSA-N 0 0 311.362 2.189 50 30 DEEARN Cc1nccn1CCCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-] ZINC000004593348 181128201 /nfs/dbraw/zinc/12/82/01/181128201.db2.gz BLAMOELWNCEKFM-UHFFFAOYSA-N 0 0 310.317 2.345 50 30 DEEARN C/N=C1/S/C(=C/C(=O)Nc2ccc(Cl)cc2)C(=O)N1C ZINC000004704092 181139957 /nfs/dbraw/zinc/13/99/57/181139957.db2.gz TVZRCXXXCTXPTK-GRVINKSSSA-N 0 0 309.778 2.353 50 30 DEEARN C#CCN(Cc1ccco1)Cn1nc(N(C)C)sc1=S ZINC000066448686 354716290 /nfs/dbraw/zinc/71/62/90/354716290.db2.gz PEHLSRJDQRUHJJ-UHFFFAOYSA-N 0 0 308.432 2.426 50 30 DEEARN CO[C@H](CNS(=O)(=O)Cc1cccc(C#N)c1)C(C)(C)C ZINC000074973625 191399913 /nfs/dbraw/zinc/39/99/13/191399913.db2.gz NRSDSMGPKUEXOH-CQSZACIVSA-N 0 0 310.419 2.039 50 30 DEEARN Cc1ccc([C@](C)(O)CNC(=O)NCc2cccc(C#N)c2)o1 ZINC000078940411 355286620 /nfs/dbraw/zinc/28/66/20/355286620.db2.gz VGFITFMMSKTUHM-QGZVFWFLSA-N 0 0 313.357 2.167 50 30 DEEARN C=C(C)CNC(=O)N[C@H](c1noc(C)n1)c1ccccc1F ZINC000119527342 355787280 /nfs/dbraw/zinc/78/72/80/355787280.db2.gz MHPYCTSXOYZCNA-ZDUSSCGKSA-N 0 0 304.325 2.482 50 30 DEEARN C=CCN(C)C(=O)N[C@H]1CCCN(c2ccc(F)cc2C)C1=O ZINC000195571320 356258996 /nfs/dbraw/zinc/25/89/96/356258996.db2.gz BJNOYEUIKIGPMC-AWEZNQCLSA-N 0 0 319.380 2.457 50 30 DEEARN CCCNC(CCC)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319285 283309522 /nfs/dbraw/zinc/30/95/22/283309522.db2.gz ITBANESXQGTFFG-CMPYXILNSA-N 0 0 309.406 2.398 50 30 DEEARN Cc1csc(=O)n1CCC(=O)OCc1ccc(C#N)cc1 ZINC000006590751 181358421 /nfs/dbraw/zinc/35/84/21/181358421.db2.gz ITKMYCGKJXERDH-UHFFFAOYSA-N 0 0 302.355 2.223 50 30 DEEARN C[C@@H]1c2cccn2CCN1S(=O)(=O)c1ccc(C#N)cc1 ZINC000007214555 181446064 /nfs/dbraw/zinc/44/60/64/181446064.db2.gz KPFYMXCYGUXJOA-GFCCVEGCSA-N 0 0 301.371 2.125 50 30 DEEARN C=CCn1c(S[C@@H]2CCCC[C@H]2O)nnc1-c1cnccn1 ZINC000093904643 193326789 /nfs/dbraw/zinc/32/67/89/193326789.db2.gz WYBUZRCNERARGS-CHWSQXEVSA-N 0 0 317.418 2.317 50 30 DEEARN COc1ccccc1C[C@H](C)CC(=O)NC1(C#N)CCOCC1 ZINC000096406413 193621248 /nfs/dbraw/zinc/62/12/48/193621248.db2.gz HLIRHWDMZHIPIX-AWEZNQCLSA-N 0 0 316.401 2.453 50 30 DEEARN COCCOc1ccc(NCc2cc(C#N)n(C)c2C)cn1 ZINC000096483181 193665222 /nfs/dbraw/zinc/66/52/22/193665222.db2.gz MLXRHQLIVVMKQU-UHFFFAOYSA-N 0 0 300.362 2.238 50 30 DEEARN COC(=O)c1ccccc1NCC(=O)Nc1cccc(C#N)c1 ZINC000009739470 181639276 /nfs/dbraw/zinc/63/92/76/181639276.db2.gz RCPGIUXUKWYUPO-UHFFFAOYSA-N 0 0 309.325 2.395 50 30 DEEARN CC(C)N(CCC#N)Cn1c2ccc([N+](=O)[O-])cc2oc1=O ZINC000020764027 182246398 /nfs/dbraw/zinc/24/63/98/182246398.db2.gz YYSVXOUFHYNPGW-UHFFFAOYSA-N 0 0 304.306 2.084 50 30 DEEARN C=CCNC(=O)NC(=O)COC(=O)c1cc2ccccc2s1 ZINC000023034007 182344906 /nfs/dbraw/zinc/34/49/06/182344906.db2.gz LHSNYRQIUKAQQA-UHFFFAOYSA-N 0 0 318.354 2.070 50 30 DEEARN C[C@H]1CN(CC(=O)Nc2cc(Cl)ccc2C#N)C[C@H](C)O1 ZINC000023994920 182371440 /nfs/dbraw/zinc/37/14/40/182371440.db2.gz MUAVKHVFZJOTOZ-QWRGUYRKSA-N 0 0 307.781 2.259 50 30 DEEARN CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O ZINC000100552628 193801728 /nfs/dbraw/zinc/80/17/28/193801728.db2.gz XRZAEZMGAQKFBB-UHFFFAOYSA-N 0 0 323.352 2.457 50 30 DEEARN COC(=O)COc1cccc(NC(=O)c2cccc(C#N)c2)c1 ZINC000040511084 183086564 /nfs/dbraw/zinc/08/65/64/183086564.db2.gz AFUMJJAQBBFNAV-UHFFFAOYSA-N 0 0 310.309 2.362 50 30 DEEARN N#Cc1ccc(NC(=O)N(CCC(N)=O)Cc2ccccc2)cc1 ZINC000040553488 183100673 /nfs/dbraw/zinc/10/06/73/183100673.db2.gz KJPCQAGMBLOYGW-UHFFFAOYSA-N 0 0 322.368 2.468 50 30 DEEARN CC(C)[C@@](C)(C#N)NC(=O)CNc1ccn(-c2ccccc2)n1 ZINC000040554256 183101112 /nfs/dbraw/zinc/10/11/12/183101112.db2.gz DCDQTGPPRJJLLB-QGZVFWFLSA-N 0 0 311.389 2.339 50 30 DEEARN N#Cc1cccc(OCCN2CCN(c3nccs3)CC2)c1 ZINC000043117117 183338843 /nfs/dbraw/zinc/33/88/43/183338843.db2.gz QEBBAAKTKWDDGT-UHFFFAOYSA-N 0 0 314.414 2.216 50 30 DEEARN N#Cc1ccc(N2CCCN(C(=O)C[C@@H]3CCCO3)CC2)cc1 ZINC000046848024 183570726 /nfs/dbraw/zinc/57/07/26/183570726.db2.gz BKAVLLCGDHEQPQ-KRWDZBQOSA-N 0 0 313.401 2.166 50 30 DEEARN Cc1nnc(N2CCC(Cc3nccn3C)CC2)c(C#N)c1C ZINC000105793644 194129004 /nfs/dbraw/zinc/12/90/04/194129004.db2.gz YIMAQMQIJRJFQP-UHFFFAOYSA-N 0 0 310.405 2.158 50 30 DEEARN COc1ccc(-n2ccc(C(=O)N(C)C3(C#N)CCC3)n2)cc1 ZINC000065493392 184354447 /nfs/dbraw/zinc/35/44/47/184354447.db2.gz QBKVRIVSAAPTHR-UHFFFAOYSA-N 0 0 310.357 2.399 50 30 DEEARN CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cccnc2)cc1 ZINC000065594228 184370949 /nfs/dbraw/zinc/37/09/49/184370949.db2.gz FXMFXADAZUBLJT-RUDMXATFSA-N 0 0 302.355 2.349 50 30 DEEARN C=CCOC(=O)c1sc(NC(=O)c2snnc2C)nc1C ZINC000011999901 257263817 /nfs/dbraw/zinc/26/38/17/257263817.db2.gz CIBZJFOEHZUVJG-UHFFFAOYSA-N 0 0 324.387 2.207 50 30 DEEARN CN(C)/C=C(\CCN1CCN(C)CC1)C(=O)c1ccc(F)cc1 ZINC000020218654 257268772 /nfs/dbraw/zinc/26/87/72/257268772.db2.gz PHPKLMSVIAUEIQ-JQIJEIRASA-N 0 0 319.424 2.091 50 30 DEEARN Cc1ccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(O)c1 ZINC000005226537 224492177 /nfs/dbraw/zinc/49/21/77/224492177.db2.gz DWEZQSVVFSCFSE-UHFFFAOYSA-N 0 0 316.357 2.200 50 30 DEEARN C=CCNC(=O)NC(=O)COC(=O)c1ccc2ccccc2c1 ZINC000003511340 401724971 /nfs/dbraw/zinc/72/49/71/401724971.db2.gz UJVYWYIAZJBTGW-UHFFFAOYSA-N 0 0 312.325 2.008 50 30 DEEARN C=CC[C@@]1(Cl)C(=O)C(Cl)=C(n2ccnc2)C1(OC)OC ZINC000003984357 401725405 /nfs/dbraw/zinc/72/54/05/401725405.db2.gz ZUVYSAOBMMEBIS-GFCCVEGCSA-N 0 0 317.172 2.416 50 30 biogenic DEEARN N#CC1(NC(=O)COC(=O)c2cccc(F)c2)CCCCC1 ZINC000007514014 401741156 /nfs/dbraw/zinc/74/11/56/401741156.db2.gz NUDGJMRGJMFVEM-UHFFFAOYSA-N 0 0 304.321 2.325 50 30 DEEARN CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1C1CC1 ZINC000007618319 401741994 /nfs/dbraw/zinc/74/19/94/401741994.db2.gz KLPJGDMDQFYDFR-HNNXBMFYSA-N 0 0 321.450 2.322 50 30 DEEARN Cc1cc(C)n(/N=C/c2ccc([N+](=O)[O-])s2)c(=O)c1C#N ZINC000000075966 401687772 /nfs/dbraw/zinc/68/77/72/401687772.db2.gz XZDFMZCSEWFXSF-VIZOYTHASA-N 0 0 302.315 2.189 50 30 DEEARN CN(/N=C/c1cccs1)C1=NS(=O)(=O)c2ccccc21 ZINC000000088967 401688067 /nfs/dbraw/zinc/68/80/67/401688067.db2.gz ZEGPZQCJZRWHQZ-NTEUORMPSA-N 0 0 305.384 2.163 50 30 DEEARN Cc1ccccc1[C@H]1CN(S(=O)(=O)CCCC#N)[C@@H](C)CO1 ZINC000110625946 401692570 /nfs/dbraw/zinc/69/25/70/401692570.db2.gz CUKUVWVFJGGUMB-GOEBONIOSA-N 0 0 322.430 2.390 50 30 DEEARN N#Cc1ccc(C(=O)NCC(=O)NC2(c3ccccc3)CC2)cc1 ZINC000071890852 401693018 /nfs/dbraw/zinc/69/30/18/401693018.db2.gz GLFNPIQYBMWESJ-UHFFFAOYSA-N 0 0 319.364 2.094 50 30 DEEARN C=CCN1C(=O)/C(=C/c2ccc(SC)cc2)C(=O)NC1=S ZINC000000447230 401698353 /nfs/dbraw/zinc/69/83/53/401698353.db2.gz XVNQEDZPUDDVHY-FMIVXFBMSA-N 0 0 318.423 2.221 50 30 DEEARN Cc1cc(C)n(-c2nncn2/N=C/c2ccc(N(C)C)cc2)n1 ZINC000000435116 401698369 /nfs/dbraw/zinc/69/83/69/401698369.db2.gz IBMRIZGCQLRTOD-VCHYOVAHSA-N 0 0 309.377 2.029 50 30 DEEARN CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O ZINC000000576097 401701673 /nfs/dbraw/zinc/70/16/73/401701673.db2.gz RCBDWZMNDJKWBD-AWEZNQCLSA-N 0 0 306.387 2.173 50 30 DEEARN CC(C)(C(=O)N1CCC[C@H](n2cncn2)C1)c1cccc(C#N)c1 ZINC000072299447 401707789 /nfs/dbraw/zinc/70/77/89/401707789.db2.gz KQJYTFVDRXCBTD-INIZCTEOSA-N 0 0 323.400 2.291 50 30 DEEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1ccccc1F ZINC000002214592 401712253 /nfs/dbraw/zinc/71/22/53/401712253.db2.gz BZQOXSQYQJQWHC-UHFFFAOYSA-N 0 0 322.343 2.414 50 30 DEEARN COc1cc(C#N)cc(I)c1OCC#N ZINC000002882124 401719452 /nfs/dbraw/zinc/71/94/52/401719452.db2.gz ZLPNXGODUKTURI-UHFFFAOYSA-N 0 0 314.082 2.074 50 30 DEEARN C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(CC)cc1 ZINC000013843475 401804421 /nfs/dbraw/zinc/80/44/21/401804421.db2.gz QGCLUTKWHPHNIX-PFONDFGASA-N 0 0 324.427 2.055 50 30 DEEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000013843819 401804631 /nfs/dbraw/zinc/80/46/31/401804631.db2.gz YYIIXSRJXIYJBT-PTNGSMBKSA-N 0 0 319.342 2.297 50 30 DEEARN CCN(C(=O)Cn1cnc(C#N)n1)c1cccc2ccccc21 ZINC000014143009 401807616 /nfs/dbraw/zinc/80/76/16/401807616.db2.gz WYPFDBIKTIDSDM-UHFFFAOYSA-N 0 0 305.341 2.356 50 30 DEEARN C[C@@H](C#N)Sc1ccc(S(=O)(=O)N2CCCCC2)cn1 ZINC000008392829 401752443 /nfs/dbraw/zinc/75/24/43/401752443.db2.gz RGKAJXAQJGQCTK-NSHDSACASA-N 0 0 311.432 2.260 50 30 DEEARN N#CCn1c(CN2CCc3ccccc32)nc2ccccc2c1=O ZINC000009113617 401759387 /nfs/dbraw/zinc/75/93/87/401759387.db2.gz GLQMJNWVJIDFRW-UHFFFAOYSA-N 0 0 316.364 2.483 50 30 DEEARN CCCN1CN=C(Nc2nc(C)c3cc(C)cc(C)c3n2)NC1 ZINC000009111490 401759500 /nfs/dbraw/zinc/75/95/00/401759500.db2.gz QWBSGTGVBQHJJH-UHFFFAOYSA-N 0 0 312.421 2.362 50 30 DEEARN COCc1cc(C)nc(SCC(=O)N2CCCC2)c1C#N ZINC000009096414 401759509 /nfs/dbraw/zinc/75/95/09/401759509.db2.gz UPRYGSJENATXHX-UHFFFAOYSA-N 0 0 305.403 2.123 50 30 DEEARN N#Cc1ccc(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 ZINC000075876588 401772297 /nfs/dbraw/zinc/77/22/97/401772297.db2.gz HRVUQLIZXFSJSJ-KRWDZBQOSA-N 0 0 319.364 2.089 50 30 DEEARN N#Cc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 ZINC000012799326 401792325 /nfs/dbraw/zinc/79/23/25/401792325.db2.gz CBINXPRZGMSSLK-UHFFFAOYSA-N 0 0 304.396 2.367 50 30 DEEARN CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(NC(N)=O)cc1 ZINC000025118373 401830777 /nfs/dbraw/zinc/83/07/77/401830777.db2.gz FQRJLZVZMCZAJX-UHFFFAOYSA-N 0 0 308.341 2.321 50 30 DEEARN CCCN(Cc1cc(C#N)ccc1F)[C@@H]1CCS(=O)(=O)C1 ZINC000026661431 401841756 /nfs/dbraw/zinc/84/17/56/401841756.db2.gz NNWSAFDXTVBQPZ-CQSZACIVSA-N 0 0 310.394 2.096 50 30 DEEARN COC(=O)c1n[nH]c2ccc(NC(=O)c3ccc(C#N)cc3)cc21 ZINC000028025655 401849455 /nfs/dbraw/zinc/84/94/55/401849455.db2.gz WXXPKEJGKQCSMN-UHFFFAOYSA-N 0 0 320.308 2.473 50 30 DEEARN C=CCN1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 ZINC000014747358 401813449 /nfs/dbraw/zinc/81/34/49/401813449.db2.gz SBRHSHQIALVKOJ-UHFFFAOYSA-N 0 0 324.428 2.177 50 30 DEEARN O=C(NCC#Cc1ccccc1)N1CC[C@H](Oc2cccnc2)C1 ZINC000089821642 401966600 /nfs/dbraw/zinc/96/66/00/401966600.db2.gz WUFMKVMVBFIDNP-SFHVURJKSA-N 0 0 321.380 2.296 50 30 DEEARN CC1CCN(C(=O)CON=C(N)Cc2ccccc2Cl)CC1 ZINC000048325828 401998626 /nfs/dbraw/zinc/99/86/26/401998626.db2.gz UEGSQKFNPWASOX-UHFFFAOYSA-N 0 0 323.824 2.430 50 30 DEEARN Cc1c(OCC(=O)N[C@@](C)(C#N)C(C)C)cccc1[N+](=O)[O-] ZINC000053837434 402060190 /nfs/dbraw/zinc/06/01/90/402060190.db2.gz GGMNBBNTTOEJHB-HNNXBMFYSA-N 0 0 305.334 2.337 50 30 DEEARN C#CCCCCNC(=O)N1CCO[C@@H](Cc2ccccc2)C1 ZINC000095988917 402043427 /nfs/dbraw/zinc/04/34/27/402043427.db2.gz AULCJNPPQXADDZ-KRWDZBQOSA-N 0 0 300.402 2.443 50 30 DEEARN C#CCN1CCN(C[C@@H]2CO[C@@H](c3ccc(Cl)cc3)O2)CC1 ZINC000095992678 402044169 /nfs/dbraw/zinc/04/41/69/402044169.db2.gz QDRYXSBMYYDPNT-IAGOWNOFSA-N 0 0 320.820 2.005 50 30 DEEARN COc1cc(OC)c(/C=C/C(=O)c2cnn(C)c2)c(OC)c1 ZINC000095997449 402045402 /nfs/dbraw/zinc/04/54/02/402045402.db2.gz ZORVCOYLRAOBND-AATRIKPKSA-N 0 0 302.330 2.342 50 30 DEEARN CNC(=O)[C@@H](C)CN(C)c1ccc(Br)cc1C#N ZINC000096008492 402046482 /nfs/dbraw/zinc/04/64/82/402046482.db2.gz MJKASXKINJNCSG-VIFPVBQESA-N 0 0 310.195 2.139 50 30 DEEARN CN(C[C@H]1CCCC[C@H]1O)C(=O)NCC#Cc1ccccc1 ZINC000096499696 402096810 /nfs/dbraw/zinc/09/68/10/402096810.db2.gz NFSDWRXUAQJZGV-IAGOWNOFSA-N 0 0 300.402 2.231 50 30 DEEARN CN(Cc1ncnn1C)Cc1ccc(C#N)cc1Br ZINC000096496407 402097183 /nfs/dbraw/zinc/09/71/83/402097183.db2.gz JYAXEHNFYXGFLZ-UHFFFAOYSA-N 0 0 320.194 2.081 50 30 DEEARN C#CCCN1CCN(C(=O)c2nc(C)oc2-c2ccccc2)CC1 ZINC000097115478 402109820 /nfs/dbraw/zinc/10/98/20/402109820.db2.gz KLHUSAXMIOVAQJ-UHFFFAOYSA-N 0 0 323.396 2.431 50 30 DEEARN Cc1ccc2c(Cn3ccc(C)c(C#N)c3=O)cc(=O)oc2c1 ZINC000097141178 402110961 /nfs/dbraw/zinc/11/09/61/402110961.db2.gz YAHDUFQXZGCWFW-UHFFFAOYSA-N 0 0 306.321 2.492 50 30 DEEARN Cc1cccn2c(=O)c(/C=N/O)c(NCc3ccccc3)nc12 ZINC000100673966 402142210 /nfs/dbraw/zinc/14/22/10/402142210.db2.gz MLUNXUOFFGWGKX-YBFXNURJSA-N 0 0 308.341 2.423 50 30 DEEARN CN(C)/C=N/c1c(C#N)nnn1-c1cccc(C(F)(F)F)c1 ZINC000100903466 402142799 /nfs/dbraw/zinc/14/27/99/402142799.db2.gz GCCPIZYUGAWQBN-QGMBQPNBSA-N 0 0 308.267 2.379 50 30 DEEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cc1c(C)nc(C)[nH]c1=O ZINC000067920042 402178618 /nfs/dbraw/zinc/17/86/18/402178618.db2.gz UWWUDCLWYMRUJJ-BXUZGUMPSA-N 0 0 301.390 2.051 50 30 DEEARN C=CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH2+]Cc1ccoc1)C2 ZINC000067981923 402181650 /nfs/dbraw/zinc/18/16/50/402181650.db2.gz WCLXNUZZTLEZPO-LBPRGKRZSA-N 0 0 301.346 2.007 50 30 DEEARN CS(=O)(=O)OCCCN1c2cccc3cccc(c23)C1=O ZINC000068675256 402203737 /nfs/dbraw/zinc/20/37/37/402203737.db2.gz DBHDQUIUUFJWHG-UHFFFAOYSA-N 0 0 305.355 2.166 50 30 DEEARN Cc1cnn(C[C@H]2CN(Cc3cc(C#N)ccc3F)CCO2)c1 ZINC000069445304 402224052 /nfs/dbraw/zinc/22/40/52/402224052.db2.gz JUMGXMSQKDIARH-MRXNPFEDSA-N 0 0 314.364 2.103 50 30 DEEARN C#CC[C@H](OC(=O)[C@@H]1CCCN(C(=O)OC)C1)c1ccccn1 ZINC000069440876 402224445 /nfs/dbraw/zinc/22/44/45/402224445.db2.gz QJFFNFJDHQKRSD-HIFRSBDPSA-N 0 0 316.357 2.168 50 30 DEEARN C=C(Br)CNC(=O)N[C@H](C)c1c(C)nn(C)c1C ZINC000069663750 402237536 /nfs/dbraw/zinc/23/75/36/402237536.db2.gz NFHLVBYTUCDPGU-MRVPVSSYSA-N 0 0 315.215 2.306 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2ccnc2)C1 ZINC000069895687 402249799 /nfs/dbraw/zinc/24/97/99/402249799.db2.gz ITRWACUUEKJHSK-ZBFHGGJFSA-N 0 0 324.384 2.386 50 30 DEEARN COCCN(CCOC)Cc1cc(Cl)ccc1OCC#N ZINC000069979576 402254088 /nfs/dbraw/zinc/25/40/88/402254088.db2.gz NNJGXSRXMQMQHX-UHFFFAOYSA-N 0 0 312.797 2.337 50 30 DEEARN C=CCNS(=O)(=O)c1cc2c(c(C)c1)N(CC)C(=O)C2(C)C ZINC000071195952 402271473 /nfs/dbraw/zinc/27/14/73/402271473.db2.gz XCSHWHVNDBMECB-UHFFFAOYSA-N 0 0 322.430 2.103 50 30 DEEARN C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)c1ccn2nnnc2c1 ZINC000071551789 402275521 /nfs/dbraw/zinc/27/55/21/402275521.db2.gz HXIMTDZUVAHEFA-HUUCEWRRSA-N 0 0 309.373 2.416 50 30 DEEARN COc1ccc(-c2cc(-c3nc[nH]c3C)c(C#N)c(N)n2)cn1 ZINC000071575226 402275738 /nfs/dbraw/zinc/27/57/38/402275738.db2.gz QBZAMYPBFMRXGC-UHFFFAOYSA-N 0 0 306.329 2.305 50 30 DEEARN N#Cc1ccccc1-c1ccc(CN2CC(N3CCOCC3)C2)o1 ZINC000215766249 402284430 /nfs/dbraw/zinc/28/44/30/402284430.db2.gz SZOYOCCEWCKYEY-UHFFFAOYSA-N 0 0 323.396 2.335 50 30 DEEARN Cc1cc(C)n(C[C@@H]2CCCN2c2nnc(C)c(C)c2C#N)n1 ZINC000071859609 402289288 /nfs/dbraw/zinc/28/92/88/402289288.db2.gz FOOOJHIQQJMJFO-HNNXBMFYSA-N 0 0 310.405 2.447 50 30 DEEARN N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)C2CC=CC2)cc1 ZINC000220269941 402300963 /nfs/dbraw/zinc/30/09/63/402300963.db2.gz PTQQQYQIPWERAM-IAGOWNOFSA-N 0 0 312.369 2.177 50 30 DEEARN COc1cc(OC)c(/C=C\C(=O)c2cnn(C)c2)c(OC)c1 ZINC000222212958 402306044 /nfs/dbraw/zinc/30/60/44/402306044.db2.gz ZORVCOYLRAOBND-WAYWQWQTSA-N 0 0 302.330 2.342 50 30 DEEARN CCOc1cc(NC2CCN(c3ccc(C#N)cn3)CC2)ncn1 ZINC000161184256 402376640 /nfs/dbraw/zinc/37/66/40/402376640.db2.gz WXALJOOVSCJWTJ-UHFFFAOYSA-N 0 0 324.388 2.223 50 30 DEEARN CN(Cc1[nH]nc2c1CCCCC2)C(=O)c1ccc(C#N)nc1 ZINC000244817230 402449982 /nfs/dbraw/zinc/44/99/82/402449982.db2.gz SWUGOKRDGWZSAO-UHFFFAOYSA-N 0 0 309.373 2.217 50 30 DEEARN CC(C)n1cnnc1CN1CCN(c2ccc(C#N)cc2)CC1 ZINC000244735017 402448826 /nfs/dbraw/zinc/44/88/26/402448826.db2.gz NRPHHRFGZAEHDF-UHFFFAOYSA-N 0 0 310.405 2.053 50 30 DEEARN CCN(Cc1ccccc1)C(=O)Cn1ccc(C)c(C#N)c1=O ZINC000163834721 402458236 /nfs/dbraw/zinc/45/82/36/402458236.db2.gz UBXUGFMRJLBFIV-UHFFFAOYSA-N 0 0 309.369 2.077 50 30 DEEARN CN(C)c1ccnc(C(=O)N[C@@]2(C#N)CCc3ccccc3C2)c1 ZINC000190793650 402623336 /nfs/dbraw/zinc/62/33/36/402623336.db2.gz FKUOIADHMCGAIO-IBGZPJMESA-N 0 0 320.396 2.329 50 30 DEEARN Cc1ccc(C(=O)Oc2ccccc2C=NNC(N)=S)cc1 ZINC000252591352 402658889 /nfs/dbraw/zinc/65/88/89/402658889.db2.gz BAHDSPYPPZOUPL-UHFFFAOYSA-N 0 0 313.382 2.381 50 30 DEEARN CCCOC(=O)c1ccc(N=NC(C(C)=O)C(=O)OCC)cc1 ZINC000252460562 402653278 /nfs/dbraw/zinc/65/32/78/402653278.db2.gz GIEMJTNNXUYDHY-UHFFFAOYSA-N 0 0 320.345 2.173 50 30 DEEARN COC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1c1ccncc1 ZINC000253413592 402663872 /nfs/dbraw/zinc/66/38/72/402663872.db2.gz VEHGROCFXGZQJH-ROUUACIJSA-N 0 0 321.380 2.455 50 30 DEEARN CC(Cn1nc(C)cc1C)=NOCc1cccc(C(N)=O)c1 ZINC000254872557 402671736 /nfs/dbraw/zinc/67/17/36/402671736.db2.gz RAFOIEZRTJYMGG-UHFFFAOYSA-N 0 0 300.362 2.192 50 30 DEEARN C[C@H]1CSCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 ZINC000192336761 402723735 /nfs/dbraw/zinc/72/37/35/402723735.db2.gz RWSVLBKXLNHKBN-CYBMUJFWSA-N 0 0 319.430 2.332 50 30 DEEARN CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)C1(C#N)CCCCC1)CC2 ZINC000089986279 286293768 /nfs/dbraw/zinc/29/37/68/286293768.db2.gz QEYMJYHWCZYRLF-HUUCEWRRSA-N 0 0 320.433 2.239 50 30 DEEARN Cc1nn(C)c(C)c1[C@@H](NC(=O)c1csnn1)C(F)(F)F ZINC000331214424 403354015 /nfs/dbraw/zinc/35/40/15/403354015.db2.gz MZIHKZXRBAOIFM-SECBINFHSA-N 0 0 319.312 2.497 50 30 DEEARN Cc1cccc2[nH]c(CCNC(=O)N3CCC[C@@H](C#N)C3)nc21 ZINC000426550473 405368402 /nfs/dbraw/zinc/36/84/02/405368402.db2.gz OETNCGQAJPODKK-ZDUSSCGKSA-N 0 0 311.389 2.359 50 30 DEEARN N#Cc1ccc(NCC(=O)NC[C@@H]2CCc3cccnc32)cc1 ZINC000585122634 405871480 /nfs/dbraw/zinc/87/14/80/405871480.db2.gz JFMFJTNFSBIBBR-HNNXBMFYSA-N 0 0 306.369 2.211 50 30 DEEARN Cc1c(NCC(=O)N[C@@](C)(C#N)C2CC2)cnn1-c1ccccc1 ZINC000170618772 224743062 /nfs/dbraw/zinc/74/30/62/224743062.db2.gz ZTAUXSOFDXHDFG-SFHVURJKSA-N 0 0 323.400 2.401 50 30 DEEARN N#C[C@@H]1CCCC[C@@H]1OC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000245312451 225218696 /nfs/dbraw/zinc/21/86/96/225218696.db2.gz JHQCDNDCSODJOG-DCAQKATOSA-N 0 0 318.295 2.023 50 30 DEEARN C[C@@H](C#N)N(C)S(=O)(=O)c1cccc(Br)c1F ZINC000253430391 225250055 /nfs/dbraw/zinc/25/00/55/225250055.db2.gz YMAQKEQJIKWZDJ-ZETCQYMHSA-N 0 0 321.171 2.121 50 30 DEEARN Cc1c(Cl)cccc1NN=C(C(N)=S)C(=O)N1CCCC1 ZINC000254808688 225251412 /nfs/dbraw/zinc/25/14/12/225251412.db2.gz WUYYFYLBQBPFJY-UHFFFAOYSA-N 0 0 324.837 2.325 50 30 DEEARN C[C@H](C1CC1)n1cc([NH+]=C([O-])N[C@H]2CCc3c[nH]nc3C2)cn1 ZINC000330258176 225988826 /nfs/dbraw/zinc/98/88/26/225988826.db2.gz REQRALGIEFQELV-MFKMUULPSA-N 0 0 314.393 2.461 50 30 DEEARN C=C(Br)CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000049298855 424836863 /nfs/dbraw/zinc/83/68/63/424836863.db2.gz QWZSXVXTHQPITK-SNVBAGLBSA-N 0 0 309.163 2.350 50 30 DEEARN COc1ccc(S(=O)(=O)NCC/N=C/c2ccccc2)cc1 ZINC000102547873 424847794 /nfs/dbraw/zinc/84/77/94/424847794.db2.gz OFFDTQHQWOBLBP-GHRIWEEISA-N 0 0 318.398 2.093 50 30 DEEARN O=[N+]([O-])c1ccc([C@@H](O)C/N=C\c2ccc(O)cc2O)cc1 ZINC000102679791 424848061 /nfs/dbraw/zinc/84/80/61/424848061.db2.gz NWBKEOCAJUHGQW-CRNMQVKPSA-N 0 0 302.286 2.159 50 30 DEEARN CC[C@H](C)Oc1ccccc1C=CC(O)=C(C#N)C(=O)NC ZINC000102763992 424848130 /nfs/dbraw/zinc/84/81/30/424848130.db2.gz OWUPBTFKKWCVPP-AWQXJLDRSA-N 0 0 300.358 2.332 50 30 DEEARN N#CC(C(=O)NC1CCCCC1)C(=O)[C@H]1CC1(Cl)Cl ZINC000105262065 424849320 /nfs/dbraw/zinc/84/93/20/424849320.db2.gz QSLFFTDATZOXQE-VHSXEESVSA-N 0 0 303.189 2.338 50 30 DEEARN COc1ccc(OC)c2c1CN(c1ccc(C#N)cn1)C[C@H]2O ZINC000013000385 277920871 /nfs/dbraw/zinc/92/08/71/277920871.db2.gz NSLMITHOYADBGX-CYBMUJFWSA-N 0 0 311.341 2.024 50 30 DEEARN C[S@@](=O)c1nncn1-c1cc(C#N)c2cc(Cl)ccc2n1 ZINC000092653947 280179394 /nfs/dbraw/zinc/17/93/94/280179394.db2.gz MNCDZVHHOIFJRT-NRFANRHFSA-N 0 0 317.761 2.078 50 30 DEEARN N#Cc1ccc(C(=O)N(C[C@H]2CCCO2)C[C@@H]2CCCO2)cc1 ZINC000058329969 303187597 /nfs/dbraw/zinc/18/75/97/303187597.db2.gz QUUACARONJCEQV-CALCHBBNSA-N 0 0 314.385 2.358 50 30 DEEARN C[C@H](CC#N)N1CCN(c2ccc(Br)cn2)CC1 ZINC000047266137 331724113 /nfs/dbraw/zinc/72/41/13/331724113.db2.gz OPDXIBBZRWJCDP-LLVKDONJSA-N 0 0 309.211 2.268 50 30 DEEARN C[C@@H](CC#N)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 ZINC000053610764 331768577 /nfs/dbraw/zinc/76/85/77/331768577.db2.gz FBYJKHLSZAWXRW-AWEZNQCLSA-N 0 0 310.401 2.157 50 30 DEEARN C[C@@H]1CN(C[C@@H](C#N)CCC#N)CCN1C(=O)OC(C)(C)C ZINC000189330464 340534252 /nfs/dbraw/zinc/53/42/52/340534252.db2.gz QGIUSLPYDFEZJQ-ZIAGYGMSSA-N 0 0 306.410 2.371 50 30 DEEARN C=CCCC(=O)N[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000015073452 518697175 /nfs/dbraw/zinc/69/71/75/518697175.db2.gz WCCLJJSWMKKAMW-OAHLLOKOSA-N 0 0 304.365 2.052 50 30 DEEARN C=CCN1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 ZINC000020311796 518862933 /nfs/dbraw/zinc/86/29/33/518862933.db2.gz LQEMWELMZYYXIJ-CYBMUJFWSA-N 0 0 308.809 2.438 50 30 DEEARN C=CC[C@]1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1 ZINC000091270628 519121620 /nfs/dbraw/zinc/12/16/20/519121620.db2.gz JKDIJDIIJACMCD-KRWDZBQOSA-N 0 0 305.422 2.163 50 30 DEEARN C=CCn1c(SCC(=O)NC(C)C)nnc1-c1ccncc1 ZINC000006907667 519204121 /nfs/dbraw/zinc/20/41/21/519204121.db2.gz HEKJELPREZJXPU-UHFFFAOYSA-N 0 0 317.418 2.143 50 30 DEEARN COc1ccc(C(=N)NOC(=O)C2CCCCC2)cc1OC ZINC000015974679 523368015 /nfs/dbraw/zinc/36/80/15/523368015.db2.gz OLTPPLYHNPDGJY-UHFFFAOYSA-N 0 0 306.362 2.448 50 30 DEEARN COC(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(CC#N)cc1 ZINC000065497990 523460795 /nfs/dbraw/zinc/46/07/95/523460795.db2.gz YFPSNOIMKGVXFC-AWEZNQCLSA-N 0 0 303.362 2.462 50 30 DEEARN CN(C)CC(=O)Nc1ccc(C(=O)/C=C\c2ccccn2)cc1 ZINC000004531803 524044961 /nfs/dbraw/zinc/04/49/61/524044961.db2.gz CAUGNTZMIDCWNY-KHPPLWFESA-N 0 0 309.369 2.478 50 30 DEEARN Cc1cc(Cl)ccc1OCC(=O)ONC(=N)c1ccccn1 ZINC000008556188 524904885 /nfs/dbraw/zinc/90/48/85/524904885.db2.gz QEMXTJRJQUYYIQ-UHFFFAOYSA-N 0 0 319.748 2.286 50 30 DEEARN Cc1ccccc1-c1noc(CN2CCN(CCC#N)CC2)n1 ZINC000027208727 525019241 /nfs/dbraw/zinc/01/92/41/525019241.db2.gz OVXLWLRIUADOPQ-UHFFFAOYSA-N 0 0 311.389 2.076 50 30 DEEARN Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2C#N)n(CCC#N)n1 ZINC000058226673 525209344 /nfs/dbraw/zinc/20/93/44/525209344.db2.gz PSTKXWHSTSTAST-CYBMUJFWSA-N 0 0 323.356 2.383 50 30 DEEARN Cc1nnc(N=NCc2ccc(-c3ccccc3F)o2)n1N ZINC000004649289 526352123 /nfs/dbraw/zinc/35/21/23/526352123.db2.gz BPJNKCPJNVFKCE-CAOOACKPSA-N 0 0 300.297 2.145 50 30 DEEARN Oc1ccccc1C=Nn1cnnc1N=NCc1ccccc1O ZINC000004750940 526370703 /nfs/dbraw/zinc/37/07/03/526370703.db2.gz IAHNNYZUMILLHP-LVOXPBLISA-N 0 0 322.328 2.018 50 30 DEEARN N#CCc1nc(CSc2nnnn2-c2ccccc2)cs1 ZINC000002685220 526487421 /nfs/dbraw/zinc/48/74/21/526487421.db2.gz WPGVXWGBOPEHNV-UHFFFAOYSA-N 0 0 314.399 2.477 50 30 DEEARN C#CCOCSc1nnc(-c2ccc(OC)c(OC)c2)o1 ZINC000292571425 527068882 /nfs/dbraw/zinc/06/88/82/527068882.db2.gz CPJJAKNWFOBLJK-UHFFFAOYSA-N 0 0 306.343 2.453 50 30 DEEARN C=CCn1nnnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000008021445 527392335 /nfs/dbraw/zinc/39/23/35/527392335.db2.gz UGUPYONDPHEYQT-UHFFFAOYSA-N 0 0 303.391 2.207 50 30 DEEARN CC[C@H](CC#N)NC(=O)CC1(CNC(=O)OC(C)(C)C)CC1 ZINC000408521737 529296932 /nfs/dbraw/zinc/29/69/32/529296932.db2.gz RMAUOBNUCQWQGX-GFCCVEGCSA-N 0 0 309.410 2.490 50 30 DEEARN C[C@]1(O)CCCN(C(=O)NCCOc2ccc(C#N)cc2)CC1 ZINC000328588285 563929634 /nfs/dbraw/zinc/92/96/34/563929634.db2.gz AYNGDXWGJGVPMT-KRWDZBQOSA-N 0 0 317.389 2.088 50 30 DEEARN COc1ccc(C=C(O)NC(N)=Nc2nc3ccccc3o2)cc1 ZINC000095351782 625660121 /nfs/dbraw/zinc/66/01/21/625660121.db2.gz ASHYVGJIXSSBAW-UHFFFAOYSA-N 0 0 324.340 2.332 50 30 DEEARN CCOC(=O)/C(=C/c1cc2ccccc2n1C(C)=O)[N+](=O)[O-] ZINC000002831585 624869948 /nfs/dbraw/zinc/86/99/48/624869948.db2.gz OKRTZAQGZJIULI-ZROIWOOFSA-N 0 0 302.286 2.482 50 30 DEEARN C=CCNC(=O)C(C#N)=C(O)C=Cc1cn(C)c2ccccc12 ZINC000101372513 647662593 /nfs/dbraw/zinc/66/25/93/647662593.db2.gz REKGGQIZIWAPTI-HVHJFMEUSA-N 0 0 307.353 2.203 50 30 DEEARN N#C[C@H](NC(=O)/C=C/c1ccnc2ccccc12)[C@@H]1CCOC1 ZINC000095398298 684053005 /nfs/dbraw/zinc/05/30/05/684053005.db2.gz JGCRHPMRQWEKLO-HVMMPBATSA-N 0 0 307.353 2.293 50 30 DEEARN C/N=C1\S/C(=C/c2c(OC)cc(OC)cc2OC)C(=O)N1C ZINC000102932218 684057673 /nfs/dbraw/zinc/05/76/73/684057673.db2.gz KWEIPGFHVUEKPW-TVSYJCFYSA-N 0 0 322.386 2.244 50 30 DEEARN N#Cc1ccc(C(=O)N2CC[C@H](Cc3nnc(C4CC4)[nH]3)C2)cc1 ZINC000581780079 784773325 /nfs/dbraw/zinc/77/33/25/784773325.db2.gz NCZFHCZYLVYUBD-CYBMUJFWSA-N 0 0 321.384 2.259 50 30 DEEARN COCCN(C)c1ccc(/C=C/C(=O)c2cc(OC)no2)cn1 ZINC000585086278 789685781 /nfs/dbraw/zinc/68/57/81/789685781.db2.gz 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COC(=O)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1 ZINC000000222644 292016898 /nfs/dbraw/zinc/01/68/98/292016898.db2.gz CJJKHBBXXJKIDE-OAHLLOKOSA-N 0 0 324.340 2.087 50 30 DEEARN CN(C)/C=N/C(=O)NOCc1ncc(C(F)(F)F)cc1Cl ZINC000003116749 401722049 /nfs/dbraw/zinc/72/20/49/401722049.db2.gz REOAGJMRVKYYTR-UBKPWBPPSA-N 0 0 324.690 2.485 50 30 DEEARN N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1 ZINC000003219237 401722642 /nfs/dbraw/zinc/72/26/42/401722642.db2.gz PQDCNTNYPJEYED-UHFFFAOYSA-N 0 0 305.293 2.225 50 30 DEEARN C=CC[C@]1(Cl)C(=O)C(Cl)=C(n2ccnc2)C1(OC)OC ZINC000003984358 401725632 /nfs/dbraw/zinc/72/56/32/401725632.db2.gz ZUVYSAOBMMEBIS-LBPRGKRZSA-N 0 0 317.172 2.416 50 30 biogenic DEEARN C=CCn1c(C)cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c1C ZINC000005823034 401731082 /nfs/dbraw/zinc/73/10/82/401731082.db2.gz WDMQQOXOZNWAIA-UHFFFAOYSA-N 0 0 315.329 2.244 50 30 DEEARN CS(=O)(=O)c1ccc(C(=O)OCc2ccccc2C#N)cc1 ZINC000007017566 401735149 /nfs/dbraw/zinc/73/51/49/401735149.db2.gz JTXKAMDVTQJNAF-UHFFFAOYSA-N 0 0 315.350 2.319 50 30 DEEARN COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C#N)cc1 ZINC000007814827 401744739 /nfs/dbraw/zinc/74/47/39/401744739.db2.gz DOGPXMRLRABALV-INIZCTEOSA-N 0 0 308.337 2.072 50 30 DEEARN CN(/N=C/c1ccccc1F)C1=NS(=O)(=O)c2ccccc21 ZINC000000032020 401687385 /nfs/dbraw/zinc/68/73/85/401687385.db2.gz ZNUBTABSOREUKQ-LICLKQGHSA-N 0 0 317.345 2.241 50 30 DEEARN N#CC1(NC(=O)CCCC(=O)c2ccc(F)cc2)CCOCC1 ZINC000072286077 401706538 /nfs/dbraw/zinc/70/65/38/401706538.db2.gz LJQGQCLYGYKNKS-UHFFFAOYSA-N 0 0 318.348 2.368 50 30 DEEARN C#Cc1cccc(N(Cc2ccco2)S(=O)(=O)CCOC)c1 ZINC000072291607 401706715 /nfs/dbraw/zinc/70/67/15/401706715.db2.gz HDLFXLLABYWRSA-UHFFFAOYSA-N 0 0 319.382 2.244 50 30 DEEARN COc1cccc(N2CC(=O)C(c3nc(C)cs3)=C2N)c1 ZINC000013723571 401804013 /nfs/dbraw/zinc/80/40/13/401804013.db2.gz PMYJTILYMSETQQ-UHFFFAOYSA-N 0 0 301.371 2.177 50 30 DEEARN Cc1oc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C ZINC000008335006 401751803 /nfs/dbraw/zinc/75/18/03/401751803.db2.gz CCANWSDJYPZZCE-UHFFFAOYSA-N 0 0 318.354 2.181 50 30 DEEARN COc1cc(C#N)ccc1OC[C@@H](O)COc1ccc(C#N)cc1 ZINC000008708207 401755001 /nfs/dbraw/zinc/75/50/01/401755001.db2.gz CKEULJDUUWYXEZ-HNNXBMFYSA-N 0 0 324.336 2.257 50 30 DEEARN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C#N)cc1 ZINC000008748085 401756368 /nfs/dbraw/zinc/75/63/68/401756368.db2.gz ZWPDENXUHRHAKQ-UHFFFAOYSA-N 0 0 318.336 2.067 50 30 DEEARN CC(C)Cc1ccc([C@H](C)NC(=O)Cn2cnnc2C#N)cc1 ZINC000009513288 401763450 /nfs/dbraw/zinc/76/34/50/401763450.db2.gz HVFDNHNAHASRNP-ZDUSSCGKSA-N 0 0 311.389 2.226 50 30 DEEARN C=CCNC(=O)c1ccc(NC[C@@H](O)Cc2ccccc2)nc1 ZINC000075610933 401763875 /nfs/dbraw/zinc/76/38/75/401763875.db2.gz LIKLWUFYDWGBDG-INIZCTEOSA-N 0 0 311.385 2.013 50 30 DEEARN CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1cccc(C#N)c1 ZINC000010353392 401769725 /nfs/dbraw/zinc/76/97/25/401769725.db2.gz GJUPOVSKGSPYGS-OAHLLOKOSA-N 0 0 313.357 2.482 50 30 DEEARN CCOC(=O)C1CCN(/C=C2\Oc3cc(O)ccc3C2=O)CC1 ZINC000012442595 401786154 /nfs/dbraw/zinc/78/61/54/401786154.db2.gz YSATWALMDDHVLT-GDNBJRDFSA-N 0 0 317.341 2.084 50 30 DEEARN N#Cc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000012852128 401792849 /nfs/dbraw/zinc/79/28/49/401792849.db2.gz XVYATZNSCFSHFI-UHFFFAOYSA-N 0 0 318.336 2.366 50 30 DEEARN CN(C)c1ccc(C=NNC(=S)NCc2ccco2)cc1 ZINC000013111761 401796714 /nfs/dbraw/zinc/79/67/14/401796714.db2.gz SEUJBLRENXKWQS-UHFFFAOYSA-N 0 0 302.403 2.344 50 30 DEEARN N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCO3)c1 ZINC000026543732 401841436 /nfs/dbraw/zinc/84/14/36/401841436.db2.gz PJDUDRPCPDKERZ-UHFFFAOYSA-N 0 0 300.339 2.294 50 30 DEEARN C[C@@H](OC(=O)CCc1ccc(C#N)cc1)C(=O)NC(C)(C)C ZINC000027014984 401843215 /nfs/dbraw/zinc/84/32/15/401843215.db2.gz BKNLJXTXQSSJOD-GFCCVEGCSA-N 0 0 302.374 2.337 50 30 DEEARN CS(=O)(=O)Nc1ccccc1NC(=O)c1ccc(C#N)cc1 ZINC000028020704 401849193 /nfs/dbraw/zinc/84/91/93/401849193.db2.gz ITSFUBXBWTZMMD-UHFFFAOYSA-N 0 0 315.354 2.182 50 30 DEEARN C=CCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)C(=O)CC ZINC000036002064 401901173 /nfs/dbraw/zinc/90/11/73/401901173.db2.gz CISISTJQYPJURZ-UHFFFAOYSA-N 0 0 306.362 2.025 50 30 DEEARN CN(Cc1cnn(C)c1)C(=O)CSCc1ccc(C#N)cc1 ZINC000047866993 401990064 /nfs/dbraw/zinc/99/00/64/401990064.db2.gz NJLJWBODEALEMY-UHFFFAOYSA-N 0 0 314.414 2.184 50 30 DEEARN CCC[C@@H](C)NC(=O)[C@@H]1CCCN(c2ncccc2C#N)C1 ZINC000050934024 402030728 /nfs/dbraw/zinc/03/07/28/402030728.db2.gz FWJNBCCGOPGXKM-UKRRQHHQSA-N 0 0 300.406 2.474 50 30 DEEARN C#CCN(CC(=O)NCC(F)(F)F)[C@H]1CCc2ccccc21 ZINC000052845777 402047821 /nfs/dbraw/zinc/04/78/21/402047821.db2.gz DCNFMGOMKIQVRK-AWEZNQCLSA-N 0 0 310.319 2.288 50 30 DEEARN C[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1ccnc1 ZINC000053211996 402053119 /nfs/dbraw/zinc/05/31/19/402053119.db2.gz PANMHLFQEWFTRZ-HNNXBMFYSA-N 0 0 323.400 2.055 50 30 DEEARN O=C(N=C1NCCS1)[C@@H]1CCCN1c1nc2ccccc2o1 ZINC000096122552 402061017 /nfs/dbraw/zinc/06/10/17/402061017.db2.gz GPHJVPWMTKOINR-NSHDSACASA-N 0 0 316.386 2.016 50 30 DEEARN COc1ccccc1N(C)S(=O)(=O)c1ccccc1C#N ZINC000048441229 402000781 /nfs/dbraw/zinc/00/07/81/402000781.db2.gz XDDPIYYHVBNTGV-UHFFFAOYSA-N 0 0 302.355 2.392 50 30 DEEARN Cc1ccnc(C[C@@H](C)N(C)C(=O)C2=CC(=O)CC(C)(C)O2)c1 ZINC000055167565 402076976 /nfs/dbraw/zinc/07/69/76/402076976.db2.gz OVZIKWIHRIRCHJ-CYBMUJFWSA-N 0 0 316.401 2.431 50 30 DEEARN C=CCN(Cc1ccc(F)cc1)C(=O)[C@@H](C)S(=O)(=O)CC ZINC000055198524 402077284 /nfs/dbraw/zinc/07/72/84/402077284.db2.gz RHERPCJOQUGFIA-GFCCVEGCSA-N 0 0 313.394 2.164 50 30 DEEARN CS(=O)(=O)O[C@H](Cn1cccn1)c1ccc(Cl)cc1 ZINC000096345763 402077314 /nfs/dbraw/zinc/07/73/14/402077314.db2.gz WKPYGPBICNVMHU-GFCCVEGCSA-N 0 0 300.767 2.254 50 30 DEEARN C=CCOc1ccc(CN2CCNC(=O)[C@@H]2C)c(OCC=C)c1 ZINC000055225284 402078116 /nfs/dbraw/zinc/07/81/16/402078116.db2.gz HPOKTLQMKWJPLZ-AWEZNQCLSA-N 0 0 316.401 2.137 50 30 DEEARN Cc1nnc(SCCCNC(=O)c2ccc(C#N)nc2)s1 ZINC000055358740 402080767 /nfs/dbraw/zinc/08/07/67/402080767.db2.gz LKKSVPKKWNCVDN-UHFFFAOYSA-N 0 0 319.415 2.025 50 30 DEEARN N#C[C@H](NC(=O)c1cccc(-n2cccn2)n1)C1CCCCC1 ZINC000096451392 402090177 /nfs/dbraw/zinc/09/01/77/402090177.db2.gz XOMCJSXUBSUXTE-HNNXBMFYSA-N 0 0 309.373 2.470 50 30 DEEARN C=C(Br)CN[C@@H](CS(C)(=O)=O)c1ccccc1 ZINC000096492372 402095920 /nfs/dbraw/zinc/09/59/20/402095920.db2.gz HFEIRWFCQNUZIS-LBPRGKRZSA-N 0 0 318.236 2.271 50 30 DEEARN N#Cc1cc(Br)ccc1N1CCC[C@@H](CC(N)=O)C1 ZINC000097083901 402105550 /nfs/dbraw/zinc/10/55/50/402105550.db2.gz LDONCQSPQFPFGH-JTQLQIEISA-N 0 0 322.206 2.413 50 30 DEEARN N#Cc1ccc(OC2CN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000097141761 402111149 /nfs/dbraw/zinc/11/11/49/402111149.db2.gz LESBNHXBNYYPEM-UHFFFAOYSA-N 0 0 320.395 2.072 50 30 DEEARN CNC(=O)[C@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000097145246 402111303 /nfs/dbraw/zinc/11/13/03/402111303.db2.gz WASCESBQHWBADR-QWHCGFSZSA-N 0 0 302.334 2.183 50 30 DEEARN N#Cc1cc(F)c(N2CCCN(C(=O)C3CC3)CC2)c(F)c1 ZINC000152834897 402111743 /nfs/dbraw/zinc/11/17/43/402111743.db2.gz OGBSEBRUNAOCKE-UHFFFAOYSA-N 0 0 305.328 2.285 50 30 DEEARN Cc1cc(CN2CCN(c3ccc(C#N)cc3F)CC2)on1 ZINC000063508346 402112938 /nfs/dbraw/zinc/11/29/38/402112938.db2.gz YXUZWXJPYDABSA-UHFFFAOYSA-N 0 0 300.337 2.316 50 30 DEEARN N#CCCn1ncc2c1ncnc2Nc1ccc2c(c1)OCCO2 ZINC000097199969 402116373 /nfs/dbraw/zinc/11/63/73/402116373.db2.gz JPXABSQSIBMZFT-UHFFFAOYSA-N 0 0 322.328 2.255 50 30 DEEARN Cc1ccc([C@H](CNC(=O)Nc2ccc(C#N)nc2)N(C)C)o1 ZINC000096159850 402063216 /nfs/dbraw/zinc/06/32/16/402063216.db2.gz BXOLELYALVWCPE-AWEZNQCLSA-N 0 0 313.361 2.279 50 30 DEEARN C=CCN(Cc1cc(F)ccc1OC)[C@@H]1CCS(=O)(=O)C1 ZINC000066560069 402136191 /nfs/dbraw/zinc/13/61/91/402136191.db2.gz AKEDMVDORCBADH-CQSZACIVSA-N 0 0 313.394 2.009 50 30 DEEARN CC(C)(C)C(=O)N1CCC[C@H](C(=O)NC2(C#N)CCCC2)C1 ZINC000067918290 402178803 /nfs/dbraw/zinc/17/88/03/402178803.db2.gz QGBNYLFTPDCASB-ZDUSSCGKSA-N 0 0 305.422 2.224 50 30 DEEARN COc1cc([C@H](C#N)NC(=O)[C@@H]2C[C@H]2C)cc(OC)c1OC ZINC000067701387 402168477 /nfs/dbraw/zinc/16/84/77/402168477.db2.gz WIDSDGFNWIJTDF-JLLWLGSASA-N 0 0 304.346 2.049 50 30 DEEARN COc1nc2ccn(Cc3cnn(C(C)C)c3)c(=O)c2cc1C#N ZINC000067739504 402170601 /nfs/dbraw/zinc/17/06/01/402170601.db2.gz MEBATGAXFNQOIJ-UHFFFAOYSA-N 0 0 323.356 2.102 50 30 DEEARN C[C@@H]1C[C@@H]1c1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)o1 ZINC000067798108 402172916 /nfs/dbraw/zinc/17/29/16/402172916.db2.gz KPMJGJRCSFCQRG-DOMZBBRYSA-N 0 0 324.384 2.422 50 30 DEEARN C[C@H]1C[C@@H]1c1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)o1 ZINC000067798111 402172961 /nfs/dbraw/zinc/17/29/61/402172961.db2.gz KPMJGJRCSFCQRG-WFASDCNBSA-N 0 0 324.384 2.422 50 30 DEEARN COc1nc2ccn(CCc3ccc(O)cc3)c(=O)c2cc1C#N ZINC000067883535 402177411 /nfs/dbraw/zinc/17/74/11/402177411.db2.gz OPJLNOSFASNGNO-UHFFFAOYSA-N 0 0 321.336 2.225 50 30 DEEARN N#Cc1ccc(N2CCN(C[C@@H]3CCCCO3)CC2)c(F)c1 ZINC000069590208 402233339 /nfs/dbraw/zinc/23/33/39/402233339.db2.gz LFKORCPWKGAQLM-HNNXBMFYSA-N 0 0 303.381 2.388 50 30 DEEARN C=CCNC(=O)N1CCN([C@H](C)c2ccccc2OC)CC1 ZINC000069698926 402239260 /nfs/dbraw/zinc/23/92/60/402239260.db2.gz SMBYKSAHYHTQHN-CQSZACIVSA-N 0 0 303.406 2.269 50 30 DEEARN N#Cc1cccc(NC(=O)N2CCC[C@H](N3CCCC3=O)C2)c1 ZINC000069706479 402240105 /nfs/dbraw/zinc/24/01/05/402240105.db2.gz JMJOFZRIQMCSJG-HNNXBMFYSA-N 0 0 312.373 2.177 50 30 DEEARN N#Cc1c(CN2CCCC[C@H]2Cn2cncn2)cn2ccccc12 ZINC000069702755 402240109 /nfs/dbraw/zinc/24/01/09/402240109.db2.gz MKAKFXKDGOCABL-INIZCTEOSA-N 0 0 320.400 2.457 50 30 DEEARN Cc1nccn1[C@H]1CCCN(C(=O)c2ccc(C#N)c(C)n2)C1 ZINC000069921834 402251088 /nfs/dbraw/zinc/25/10/88/402251088.db2.gz CBMUXBXIUSVPEN-HNNXBMFYSA-N 0 0 309.373 2.244 50 30 DEEARN CN(CC#N)C(=O)c1ccc(I)c(F)c1 ZINC000070039843 402256203 /nfs/dbraw/zinc/25/62/03/402256203.db2.gz ZGBYGSBLMWMJCI-UHFFFAOYSA-N 0 0 318.089 2.026 50 30 DEEARN N#Cc1ccnc(NCCNC(=O)c2ccccc2Cl)c1 ZINC000225817390 402324456 /nfs/dbraw/zinc/32/44/56/402324456.db2.gz MXWUWWKYMICQCT-UHFFFAOYSA-N 0 0 300.749 2.449 50 30 DEEARN CCO[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccccc2C#N)C1 ZINC000071825619 402283624 /nfs/dbraw/zinc/28/36/24/402283624.db2.gz ZDDHDQATYRSKED-DZGCQCFKSA-N 0 0 302.374 2.353 50 30 DEEARN COc1cccc([C@H](C#N)NC(=O)c2ccnc(F)c2)c1OC ZINC000071847785 402288228 /nfs/dbraw/zinc/28/82/28/402288228.db2.gz SLZIGXXJFIWDBJ-LBPRGKRZSA-N 0 0 315.304 2.233 50 30 DEEARN Cc1nc(C)n(C[C@@H]2CCCN(C[C@@H](C#N)CCC#N)C2)n1 ZINC000229515114 402343259 /nfs/dbraw/zinc/34/32/59/402343259.db2.gz VYZJWRTXAXXBOV-HZPDHXFCSA-N 0 0 300.410 2.051 50 30 DEEARN C[C@@H](NC(=O)c1ccc(C#N)nc1)c1nncn1C1CCCC1 ZINC000244874439 402451256 /nfs/dbraw/zinc/45/12/56/402451256.db2.gz XBHGEGLROSWLHJ-LLVKDONJSA-N 0 0 310.361 2.151 50 30 DEEARN Cc1ccc([N+](=O)[O-])cc1CN=Nc1nnnn1-c1ccccc1 ZINC000252641347 402659385 /nfs/dbraw/zinc/65/93/85/402659385.db2.gz ZCIQYRVTDJYDPA-UHFFFAOYSA-N 0 0 323.316 2.325 50 30 DEEARN O=[N+]([O-])c1ccc(C=NN2C(=S)N=NC2c2cccnc2)o1 ZINC000252623496 402659736 /nfs/dbraw/zinc/65/97/36/402659736.db2.gz OSYIJKITDNGMTB-UHFFFAOYSA-N 0 0 316.302 2.012 50 30 DEEARN C[C@@H]1SC(=NN=Cc2cccc(Br)c2)NC1=O ZINC000252628636 402659783 /nfs/dbraw/zinc/65/97/83/402659783.db2.gz SUWLHSPMWCUXEL-ZETCQYMHSA-N 0 0 312.192 2.391 50 30 DEEARN Cc1ccc(C#N)c(N[C@@H]2CCN(Cc3ccccc3)C2=O)n1 ZINC000270957118 403245339 /nfs/dbraw/zinc/24/53/39/403245339.db2.gz NCXQATCNLPUADO-MRXNPFEDSA-N 0 0 306.369 2.475 50 30 DEEARN Cc1cccc(C(=O)N2CCCN(C(=O)CCCC#N)CC2)c1 ZINC000292578537 403371237 /nfs/dbraw/zinc/37/12/37/403371237.db2.gz KSPAEILGBPGXQF-UHFFFAOYSA-N 0 0 313.401 2.363 50 30 DEEARN CSC1(C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)CC1 ZINC000373719189 404568916 /nfs/dbraw/zinc/56/89/16/404568916.db2.gz KWWQZOAQAREIPF-CQSZACIVSA-N 0 0 302.399 2.354 50 30 DEEARN C[C@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@H](C)S1=O ZINC000570991766 292519191 /nfs/dbraw/zinc/51/91/91/292519191.db2.gz RJEVSEVUFPLBTE-IUCAKERBSA-N 0 0 317.336 2.318 50 30 DEEARN N#CCC[C@@H](C#N)CN1CCN(C(=O)NC2CCCCC2)CC1 ZINC000192633404 225139760 /nfs/dbraw/zinc/13/97/60/225139760.db2.gz KEANHTPRYCLVGB-HNNXBMFYSA-N 0 0 317.437 2.090 50 30 DEEARN CS(=O)(=O)NCc1ccc(N[C@@H]2CCC[C@H](C#N)C2)cc1 ZINC000193264897 225155522 /nfs/dbraw/zinc/15/55/22/225155522.db2.gz QOWIRGNCZREAOR-DZGCQCFKSA-N 0 0 307.419 2.230 50 30 DEEARN C[C@H](C#N)N(C)S(=O)(=O)c1cccc(Br)c1F ZINC000253430379 225250204 /nfs/dbraw/zinc/25/02/04/225250204.db2.gz YMAQKEQJIKWZDJ-SSDOTTSWSA-N 0 0 321.171 2.121 50 30 DEEARN CNS(=O)(=O)c1cccc(C(=O)/C=C/c2cccc(O)c2)c1 ZINC000048355691 424832452 /nfs/dbraw/zinc/83/24/52/424832452.db2.gz IFQSUEDFKSYYBO-CMDGGOBGSA-N 0 0 317.366 2.196 50 30 DEEARN N#Cc1cccnc1NCCNC(=O)N1CCc2ccccc2C1 ZINC000044971948 424815405 /nfs/dbraw/zinc/81/54/05/424815405.db2.gz TWFONRVINBEINN-UHFFFAOYSA-N 0 0 321.384 2.133 50 30 DEEARN N#C[C@@H](C(=O)CCOCc1ccccc1)C(=O)Nc1ccccn1 ZINC000103277209 424848669 /nfs/dbraw/zinc/84/86/69/424848669.db2.gz ILXHWZNQELQIOQ-HNNXBMFYSA-N 0 0 323.352 2.336 50 30 DEEARN O=C(C(Br)=CNC[C@H]1CCCO1)C(F)(F)F ZINC000105290775 424849675 /nfs/dbraw/zinc/84/96/75/424849675.db2.gz JLPPSGWYQWMIAU-LUFONEFESA-N 0 0 302.090 2.123 50 30 DEEARN Cc1nn2c(nc(-n3cnc(C#N)n3)c3ccccc32)c1Cl ZINC000014272433 274869727 /nfs/dbraw/zinc/86/97/27/274869727.db2.gz GWIAEBDADCQLFI-UHFFFAOYSA-N 0 0 309.720 2.297 50 30 DEEARN CC(=O)N[C@@H]1CCCN(c2ccc(Br)cc2C#N)C1 ZINC000097083800 275484151 /nfs/dbraw/zinc/48/41/51/275484151.db2.gz NZWCYBNAXHADKR-CYBMUJFWSA-N 0 0 322.206 2.426 50 30 DEEARN CC(=O)O/N=C(\C)c1c(OC(C)=O)ccc2c(C)cc(=O)oc21 ZINC000004715994 275498233 /nfs/dbraw/zinc/49/82/33/275498233.db2.gz JXDXTQLRQUDXTK-RQZCQDPDSA-N 0 0 317.297 2.314 50 30 biogenic DEEARN CC(C)c1ccc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 ZINC000024216289 276055665 /nfs/dbraw/zinc/05/56/65/276055665.db2.gz QLSUSKMIFCKMBL-UHFFFAOYSA-N 0 0 315.398 2.230 50 30 DEEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1CCOCC1 ZINC000018096504 277217311 /nfs/dbraw/zinc/21/73/11/277217311.db2.gz XVDCZLRTQUTLOU-ATVHPVEESA-N 0 0 300.402 2.199 50 30 DEEARN N#C[C@@H]1CCC[C@@H]1NC(=O)Nc1c[nH]nc1-c1nccs1 ZINC000333501074 279483359 /nfs/dbraw/zinc/48/33/59/279483359.db2.gz CTJLQBNRNLOFLJ-IUCAKERBSA-N 0 0 302.363 2.347 50 30 DEEARN CC1(C)CC(=O)C(C(CO)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100287965 280890727 /nfs/dbraw/zinc/89/07/27/280890727.db2.gz ZYYHHVUIZXUMOP-SNVBAGLBSA-N 0 0 322.401 2.371 50 30 DEEARN C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(CC#N)c2)C1 ZINC000051535252 331756977 /nfs/dbraw/zinc/75/69/77/331756977.db2.gz YGPKANAPGMUXNL-KBPBESRZSA-N 0 0 314.385 2.414 50 30 DEEARN C=C(C)COc1ccc(C(=O)NCCSc2c[nH]nn2)cc1 ZINC000055343652 518613236 /nfs/dbraw/zinc/61/32/36/518613236.db2.gz GWTICDZERUHAIX-UHFFFAOYSA-N 0 0 318.402 2.282 50 30 DEEARN C=C(C)Cn1c(CCNC(=O)CC[C@@H](C)O)nc2ccccc21 ZINC000020869067 518638287 /nfs/dbraw/zinc/63/82/87/518638287.db2.gz LSTPWMHMKXTPQC-CQSZACIVSA-N 0 0 315.417 2.432 50 30 DEEARN C=CCCC(=O)N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000015073451 518696819 /nfs/dbraw/zinc/69/68/19/518696819.db2.gz WCCLJJSWMKKAMW-HNNXBMFYSA-N 0 0 304.365 2.052 50 30 DEEARN C=CCN(Cc1ccccn1)C(=O)c1cccc(-n2cnnc2)c1 ZINC000065489058 518787748 /nfs/dbraw/zinc/78/77/48/518787748.db2.gz CPAKXUIFXKTPSH-UHFFFAOYSA-N 0 0 319.368 2.491 50 30 DEEARN C=CCNC(=O)CCCc1nc(-c2ccccc2OC)no1 ZINC000004434090 518883472 /nfs/dbraw/zinc/88/34/72/518883472.db2.gz IXARIPUUHHLKGK-UHFFFAOYSA-N 0 0 301.346 2.370 50 30 DEEARN C=CCNC(=O)CCCc1nc(-c2ccc(OC)cc2)no1 ZINC000004433296 518885000 /nfs/dbraw/zinc/88/50/00/518885000.db2.gz RINHUYWUEUCNNW-UHFFFAOYSA-N 0 0 301.346 2.370 50 30 DEEARN C=CCNC(=O)CSc1n[nH]c(-c2ccc(CC)cc2)n1 ZINC000006932738 518897815 /nfs/dbraw/zinc/89/78/15/518897815.db2.gz NZSRNRKIWXTWMU-UHFFFAOYSA-N 0 0 302.403 2.428 50 30 DEEARN C=CC[C@]1(C(=O)[O-])CCCN(C(=O)C[NH2+]Cc2ccccc2)C1 ZINC000091871563 519120302 /nfs/dbraw/zinc/12/03/02/519120302.db2.gz BIBZGDCAEOEUFE-SFHVURJKSA-N 0 0 316.401 2.046 50 30 DEEARN C=CCn1cc(-c2cn(Cc3csc(C)n3)nn2)c(C)n1 ZINC000091410055 519275920 /nfs/dbraw/zinc/27/59/20/519275920.db2.gz IPWPQGAYYSOTJV-UHFFFAOYSA-N 0 0 300.391 2.449 50 30 DEEARN CCCCCOc1ccc(C=NNc2[nH]c(=O)nnc2C)cc1 ZINC000004422706 520250441 /nfs/dbraw/zinc/25/04/41/520250441.db2.gz UIEVVPDSEXORIL-GZTJUZNOSA-N 0 0 315.377 2.488 50 30 DEEARN Cc1cccc(OCCC(=O)N[C@H](C#N)[C@H]2CCOC2)c1C ZINC000058312916 524727325 /nfs/dbraw/zinc/72/73/25/524727325.db2.gz CGLIUMJJKXLIBA-LSDHHAIUSA-N 0 0 302.374 2.117 50 30 DEEARN N#CC1(NC(=O)CN2CCC[C@@H](C(F)(F)F)C2)CCCC1 ZINC000023992418 526433227 /nfs/dbraw/zinc/43/32/27/526433227.db2.gz JPTSAIVIDDDHOY-LLVKDONJSA-N 0 0 303.328 2.213 50 30 DEEARN Cc1nc(C)c(C(=O)OCC(=O)NC2(C#N)CCCCC2)s1 ZINC000006367098 526705398 /nfs/dbraw/zinc/70/53/98/526705398.db2.gz ODNLGLVUVIEZGG-UHFFFAOYSA-N 0 0 321.402 2.259 50 30 DEEARN Cn1cc([C@@H]2CCCN2C(=O)COc2ccc(CC#N)cc2)cn1 ZINC000069847113 527297903 /nfs/dbraw/zinc/29/79/03/527297903.db2.gz ZRDZUMRBNUNLSH-KRWDZBQOSA-N 0 0 324.384 2.229 50 30 DEEARN Cc1ccc(N2CCC[C@@H](NC(=O)N3CCC=C(C)C3)C2)nn1 ZINC000328587916 563566900 /nfs/dbraw/zinc/56/69/00/563566900.db2.gz JURBBRUKJQBLKL-OAHLLOKOSA-N 0 0 315.421 2.320 50 30 DEEARN Cc1noc(C(C)(C)NC(=O)CN2CCCCCCC2=O)n1 ZINC000328586766 563929764 /nfs/dbraw/zinc/92/97/64/563929764.db2.gz IMMKSJDQPWDUCJ-UHFFFAOYSA-N 0 0 308.382 2.362 50 30 DEEARN C#CCOC(=O)CCCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000002913565 624940658 /nfs/dbraw/zinc/94/06/58/624940658.db2.gz XGUYQKCYJYHCCR-UHFFFAOYSA-N 0 0 317.341 2.149 50 30 DEEARN CCOC(=O)[C@]1(C#N)C2(CCCCC2)[C@@]1(C#N)C(=O)OCC ZINC000000294584 683829727 /nfs/dbraw/zinc/82/97/27/683829727.db2.gz AHUDKFQDRMNGNC-HZPDHXFCSA-N 0 0 304.346 2.097 50 30 DEEARN Cn1cc(/C=C\C(=O)N[C@H](C#N)[C@@H]2CCOC2)c2ccccc21 ZINC000885973547 691974921 /nfs/dbraw/zinc/97/49/21/691974921.db2.gz LKBRTQUVSVLQSR-SAABFPIUSA-N 0 0 309.369 2.236 50 30 DEEARN C#CCCC1(CCC(=O)N[C@H]2CCN(c3ccccn3)C2)N=N1 ZINC000952880822 792794504 /nfs/dbraw/zinc/79/45/04/792794504.db2.gz ISYYQKRFXZEAFX-AWEZNQCLSA-N 0 0 311.389 2.132 50 30 DEEARN CS(=O)(=O)CCNc1cc(C(F)(F)F)c(F)cc1C#N ZINC000952880956 792796168 /nfs/dbraw/zinc/79/61/68/792796168.db2.gz PNAMPIACJDZJJW-UHFFFAOYSA-N 0 0 310.272 2.173 50 30 DEEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C\c2cccnc2)cc1 ZINC000096792390 185388426 /nfs/dbraw/zinc/38/84/26/185388426.db2.gz CZICGLKCOBXJJF-YHYXMXQVSA-N 0 0 316.382 2.228 50 30 DEEARN CSC1(CNC(=O)NCC#Cc2ccccc2)CCOCC1 ZINC000078940075 185132173 /nfs/dbraw/zinc/13/21/73/185132173.db2.gz YNBAEQDTTMCNBF-UHFFFAOYSA-N 0 0 318.442 2.250 50 30 DEEARN CN(C(=O)CCN1CCCC1=O)c1cc(C#N)c2ccccc2n1 ZINC000078985692 185140220 /nfs/dbraw/zinc/14/02/20/185140220.db2.gz FETBOTNYIHKBFV-UHFFFAOYSA-N 0 0 322.368 2.082 50 30 DEEARN N#Cc1cccnc1NCCOC(=O)c1scnc1Cl ZINC000078984969 185140403 /nfs/dbraw/zinc/14/04/03/185140403.db2.gz PZHJBLDPQRDGPO-UHFFFAOYSA-N 0 0 308.750 2.332 50 30 DEEARN Cn1cc([C@@H]2C[C@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1 ZINC000078986139 185140870 /nfs/dbraw/zinc/14/08/70/185140870.db2.gz JCPRBMHGKMZSKE-JKSUJKDBSA-N 0 0 311.341 2.017 50 30 DEEARN Cc1ccccc1N1CCN(C(=O)c2ccccc2C#N)CC1=O ZINC000082107034 192355947 /nfs/dbraw/zinc/35/59/47/192355947.db2.gz HROBZLXEHVWBMK-UHFFFAOYSA-N 0 0 319.364 2.356 50 30 DEEARN CS(=O)(=O)N1CCC[C@H](CSc2cccc(C#N)c2)C1 ZINC000095412689 185358061 /nfs/dbraw/zinc/35/80/61/185358061.db2.gz BSPKKXDDMOZQBL-ZDUSSCGKSA-N 0 0 310.444 2.322 50 30 DEEARN Cn1cc(COc2ccc(OC(=O)c3c[nH]c(C#N)c3)cc2)cn1 ZINC000097049027 185403371 /nfs/dbraw/zinc/40/33/71/185403371.db2.gz XANQIHYSWKSLSD-UHFFFAOYSA-N 0 0 322.324 2.418 50 30 DEEARN C#CCNC(=O)CN1CCC[C@H](c2nc(C(C)C)cs2)C1 ZINC000084630775 539397285 /nfs/dbraw/zinc/39/72/85/539397285.db2.gz QSVDJJLLCKSPMB-ZDUSSCGKSA-N 0 0 305.447 2.195 50 30 DEEARN C=CCNC(=O)CN1CCc2cc(Br)sc2C1 ZINC000090654317 539417435 /nfs/dbraw/zinc/41/74/35/539417435.db2.gz PZHXTSHKPXNBAJ-UHFFFAOYSA-N 0 0 315.236 2.171 50 30 DEEARN CC[C@@H](C#N)NC(=O)CCc1ccc(OC)c(OC)c1OC ZINC000071186215 190939116 /nfs/dbraw/zinc/93/91/16/190939116.db2.gz NEAYMDFINVCUIV-LBPRGKRZSA-N 0 0 306.362 2.063 50 30 DEEARN CCOC(=O)N1c2cc(OC)c(OC)cc2C(=O)C(=CN)[C@H]1C ZINC000071769526 191030092 /nfs/dbraw/zinc/03/00/92/191030092.db2.gz BBESKHDUURDXBF-FJUNDMEASA-N 0 0 320.345 2.094 50 30 DEEARN CC#CCNC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1 ZINC000155907861 186122533 /nfs/dbraw/zinc/12/25/33/186122533.db2.gz CNQLETPZPRURGW-UHFFFAOYSA-N 0 0 323.396 2.296 50 30 DEEARN N#Cc1cccc(C(=O)N[C@H]2CC[C@H](Oc3ncccn3)CC2)c1 ZINC000253394405 186304010 /nfs/dbraw/zinc/30/40/10/186304010.db2.gz WKLWGQNYOHHEMA-WKILWMFISA-N 0 0 322.368 2.468 50 30 DEEARN COc1ccccc1/C=N/n1c(C)nnc1-n1nc(C)cc1C ZINC000000086510 180688338 /nfs/dbraw/zinc/68/83/38/180688338.db2.gz RYCGMZHPMRRGMC-LICLKQGHSA-N 0 0 310.361 2.280 50 30 DEEARN CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)ON1C(=O)CCC1=O ZINC000000296665 180750885 /nfs/dbraw/zinc/75/08/85/180750885.db2.gz BXFJSNCLAUFKOY-WKEGUHRASA-N 0 0 306.145 2.185 50 30 DEEARN CCC(=O)O[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000000365727 180768367 /nfs/dbraw/zinc/76/83/67/180768367.db2.gz LFKACUPODJLASZ-SNVBAGLBSA-N 0 0 303.701 2.404 50 30 DEEARN C=CCNC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 ZINC000003327509 181005955 /nfs/dbraw/zinc/00/59/55/181005955.db2.gz CSNVTIHTLWEJAW-VMPITWQZSA-N 0 0 311.284 2.147 50 30 DEEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc(O)cc1 ZINC000003294811 181001551 /nfs/dbraw/zinc/00/15/51/181001551.db2.gz MMNXQIDMJXJDJM-UHFFFAOYSA-N 0 0 302.311 2.121 50 30 DEEARN N#Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000003376412 181012752 /nfs/dbraw/zinc/01/27/52/181012752.db2.gz SNWFAJVSZNAIQG-UHFFFAOYSA-N 0 0 323.304 2.369 50 30 DEEARN COc1ccc(OCCCn2nc(C)c(C)c(C#N)c2=O)cc1 ZINC000031756614 354139851 /nfs/dbraw/zinc/13/98/51/354139851.db2.gz KXOSIIWOKJDOGK-UHFFFAOYSA-N 0 0 313.357 2.210 50 30 DEEARN CCOC(=O)CNC(=O)c1ccc(C#Cc2ccccc2)cc1 ZINC000004190055 181083333 /nfs/dbraw/zinc/08/33/33/181083333.db2.gz VHLODUIIEQBSII-UHFFFAOYSA-N 0 0 307.349 2.379 50 30 DEEARN COc1cccc(CN=Nc2ncc(Br)cn2)c1O ZINC000004595568 181129080 /nfs/dbraw/zinc/12/90/80/181129080.db2.gz GFRWINBGEIFCBG-FZSIALSZSA-N 0 0 323.150 2.399 50 30 DEEARN O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccc(O)c1 ZINC000004808852 181154795 /nfs/dbraw/zinc/15/47/95/181154795.db2.gz KECIXNGGMBXHOZ-DJKKODMXSA-N 0 0 304.309 2.466 50 30 DEEARN N#C[C@H](c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000098071618 283064466 /nfs/dbraw/zinc/06/44/66/283064466.db2.gz HTNRLIBJOFXXPT-GFCCVEGCSA-N 0 0 306.281 2.487 50 30 DEEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)nc1 ZINC000076044663 355121490 /nfs/dbraw/zinc/12/14/90/355121490.db2.gz SGRXXVOXFQFLBU-ZDUSSCGKSA-N 0 0 309.329 2.191 50 30 DEEARN Cc1nc(S[C@H](C(=O)NC(N)=O)C(C)C)c(C#N)c(C)c1C ZINC000005089278 181202211 /nfs/dbraw/zinc/20/22/11/181202211.db2.gz IUVVHJDENCYTRD-LBPRGKRZSA-N 0 0 320.418 2.190 50 30 DEEARN CC(C)(C)c1ncc(C=CC(O)=C(C#N)C(=O)NC2CC2)s1 ZINC000170645587 355990779 /nfs/dbraw/zinc/99/07/79/355990779.db2.gz HHHUTGIFGHRYDS-NNNHXZLVSA-N 0 0 317.414 2.441 50 30 DEEARN CC(C)n1cnnc1SCC(=O)Nc1cccc(C#N)c1 ZINC000005417532 181241395 /nfs/dbraw/zinc/24/13/95/181241395.db2.gz UGNRURJFSYVEHN-UHFFFAOYSA-N 0 0 301.375 2.461 50 30 DEEARN N#CCC(=O)N(Cc1ccccc1)Cc1cccc(C(N)=O)c1 ZINC000195567252 356257853 /nfs/dbraw/zinc/25/78/53/356257853.db2.gz REDQKDTYOIUJHE-UHFFFAOYSA-N 0 0 307.353 2.228 50 30 DEEARN CCN1C(=O)/C(=C\c2cccs2)SC1=Nn1cnnc1 ZINC000252428314 356333653 /nfs/dbraw/zinc/33/36/53/356333653.db2.gz XTJRUCJALQECIZ-AWCBUHMASA-N 0 0 305.388 2.095 50 30 DEEARN CCc1cc(N2CCN(Cc3cc(C#N)n(CC)c3)CC2)ncn1 ZINC000584898114 357329635 /nfs/dbraw/zinc/32/96/35/357329635.db2.gz YYHMTIAHMDBAQW-UHFFFAOYSA-N 0 0 324.432 2.054 50 30 DEEARN CN1c2ccsc2C(=O)C(=CNc2ccncc2)S1(=O)=O ZINC000004695255 283267280 /nfs/dbraw/zinc/26/72/80/283267280.db2.gz MEPLJRANKJYFHI-DHZHZOJOSA-N 0 0 321.383 2.059 50 30 DEEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1 ZINC000005895854 181293603 /nfs/dbraw/zinc/29/36/03/181293603.db2.gz KHGDZUXBYFGCCV-MHWRWJLKSA-N 0 0 309.778 2.438 50 30 DEEARN CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(C#N)c1 ZINC000005937136 181297682 /nfs/dbraw/zinc/29/76/82/181297682.db2.gz LCFSHLIHJVQBCP-SFHVURJKSA-N 0 0 322.364 2.254 50 30 DEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)CC(=O)N2 ZINC000670416160 540931837 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ZINC000096449636 193652061 /nfs/dbraw/zinc/65/20/61/193652061.db2.gz WHJIIXDIFGIJOZ-OAHLLOKOSA-N 0 0 315.442 2.228 50 30 DEEARN COc1cccc(-c2nnn(CCOc3ccc(C#N)cc3)n2)c1 ZINC000014187555 181934369 /nfs/dbraw/zinc/93/43/69/181934369.db2.gz BIDBGTRGWNEMSU-UHFFFAOYSA-N 0 0 321.340 2.299 50 30 DEEARN C=CCSc1c(CC(C)C)cnc2c1c(=O)n(C)c(=O)n2C ZINC000015883647 182023835 /nfs/dbraw/zinc/02/38/35/182023835.db2.gz HNXHBTUTOWJRKX-UHFFFAOYSA-N 0 0 319.430 2.109 50 30 DEEARN CN(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000017952865 182088128 /nfs/dbraw/zinc/08/81/28/182088128.db2.gz PAQQGWPGFHHBBN-GZTJUZNOSA-N 0 0 303.387 2.151 50 30 DEEARN Cc1cccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)c1 ZINC000018240455 182100158 /nfs/dbraw/zinc/10/01/58/182100158.db2.gz URVOYKDOZNYCCJ-UHFFFAOYSA-N 0 0 323.381 2.446 50 30 DEEARN CCOC(=O)c1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1 ZINC000019773988 182146007 /nfs/dbraw/zinc/14/60/07/182146007.db2.gz CMUPROWAPSNZIE-UHFFFAOYSA-N 0 0 313.361 2.328 50 30 DEEARN C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12 ZINC000024562497 182383098 /nfs/dbraw/zinc/38/30/98/182383098.db2.gz FVMSJEFBGUFCSK-HOCLYGCPSA-N 0 0 315.373 2.428 50 30 DEEARN CC(C)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1 ZINC000025046402 182399448 /nfs/dbraw/zinc/39/94/48/182399448.db2.gz HBOXYWHQNJLQML-INIZCTEOSA-N 0 0 318.377 2.235 50 30 DEEARN C[C@]1(O)CCCC[C@H]1[C@@H]1CCCN1C(=O)c1cc(C#N)c[nH]1 ZINC000284587174 218090995 /nfs/dbraw/zinc/09/09/95/218090995.db2.gz PYDOKEFGVAWYDM-QRTARXTBSA-N 0 0 301.390 2.432 50 30 DEEARN CC(C)[C@](C)(C#N)NC(=O)COc1ccc([N+](=O)[O-])cc1F ZINC000058153679 184081331 /nfs/dbraw/zinc/08/13/31/184081331.db2.gz WRRJSGNZZXPKHD-AWEZNQCLSA-N 0 0 309.297 2.167 50 30 DEEARN Cc1nn(Cc2ccn(-c3cccc(F)c3)n2)c(=O)c(C#N)c1C ZINC000058295204 184101978 /nfs/dbraw/zinc/10/19/78/184101978.db2.gz AAROXNSWPBLQJK-UHFFFAOYSA-N 0 0 323.331 2.105 50 30 DEEARN CC(C)[C@H](CNc1ncc(C#N)cc1Cl)N1CCOCC1 ZINC000058296516 184102659 /nfs/dbraw/zinc/10/26/59/184102659.db2.gz 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C[C@@](C#N)(NC(=O)COC(=O)c1cc2ccccc2[nH]1)C1CC1 ZINC000005037144 401727949 /nfs/dbraw/zinc/72/79/49/401727949.db2.gz JTZYNPXYMFGYPE-KRWDZBQOSA-N 0 0 311.341 2.133 50 30 DEEARN C=CCn1cnnc1SCC(=O)N[C@H](C)c1ccccc1 ZINC000005798373 401730873 /nfs/dbraw/zinc/73/08/73/401730873.db2.gz QDEWKIWMWZCXBD-GFCCVEGCSA-N 0 0 302.403 2.434 50 30 DEEARN C=C(C)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC ZINC000006977080 401735301 /nfs/dbraw/zinc/73/53/01/401735301.db2.gz OVJYZZQZUGYCQA-UHFFFAOYSA-N 0 0 311.432 2.372 50 30 DEEARN CCNC(=O)[C@H](C)Sc1nc(C)c(C(=O)OCC)cc1C#N ZINC000007503743 401741174 /nfs/dbraw/zinc/74/11/74/401741174.db2.gz WZIYDVYGOOPGJA-JTQLQIEISA-N 0 0 321.402 2.055 50 30 DEEARN N#Cc1c(SCC(N)=O)nc2c(c1-c1ccncc1)CCCC2 ZINC000000245766 401691791 /nfs/dbraw/zinc/69/17/91/401691791.db2.gz WQILOHOVMWGFOM-UHFFFAOYSA-N 0 0 324.409 2.471 50 30 DEEARN C=CCn1nnnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000008021422 401746953 /nfs/dbraw/zinc/74/69/53/401746953.db2.gz WVVAQRRMEVUDIS-UHFFFAOYSA-N 0 0 309.782 2.243 50 30 DEEARN C#Cc1cccc(NC(=O)N(C)Cc2nnc3ccccn32)c1 ZINC000071911737 401696019 /nfs/dbraw/zinc/69/60/19/401696019.db2.gz QWJFOMVNFGTXPN-UHFFFAOYSA-N 0 0 305.341 2.375 50 30 DEEARN N#Cc1cccc(S(=O)(=O)NCCc2ccccc2F)c1 ZINC000008166901 401749611 /nfs/dbraw/zinc/74/96/11/401749611.db2.gz XQLDSBVVYVMHBO-UHFFFAOYSA-N 0 0 304.346 2.218 50 30 DEEARN C#CCN(C[C@@H]1CCCO1)C(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000072268184 401705128 /nfs/dbraw/zinc/70/51/28/401705128.db2.gz XUKVHYRZJQOMES-AWEZNQCLSA-N 0 0 316.405 2.420 50 30 DEEARN C=CCN(Cc1cccs1)C(=O)CN1CC(n2cccn2)C1 ZINC000072267685 401705144 /nfs/dbraw/zinc/70/51/44/401705144.db2.gz MCCQQEJIWWBNAP-UHFFFAOYSA-N 0 0 316.430 2.016 50 30 DEEARN CCOC(=O)[C@@](C)(NC(=O)COc1ccc(C#N)cc1)C(C)C ZINC000072290149 401706778 /nfs/dbraw/zinc/70/67/78/401706778.db2.gz YSMUPDLVFXLOHN-KRWDZBQOSA-N 0 0 318.373 2.031 50 30 DEEARN N#CCN(CCn1cnc2ccsc2c1=O)Cc1ccccc1 ZINC000072579295 401711162 /nfs/dbraw/zinc/71/11/62/401711162.db2.gz GBSKVKBONJIOJB-UHFFFAOYSA-N 0 0 324.409 2.484 50 30 DEEARN C#CCN1C(=O)S/C(=C/c2cc3c(c(OC)c2)OCO3)C1=O ZINC000002386210 401713282 /nfs/dbraw/zinc/71/32/82/401713282.db2.gz DGKKQLLFVXMXJI-KPKJPENVSA-N 0 0 317.322 2.093 50 30 DEEARN CCCCCCCNC(=O)[C@H]1CCCN(S(=O)(=O)CC)C1 ZINC000002499847 401714131 /nfs/dbraw/zinc/71/41/31/401714131.db2.gz YHTZERBWOVZPQV-AWEZNQCLSA-N 0 0 318.483 2.135 50 30 DEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H]1CC=CCC1 ZINC000075124285 401750463 /nfs/dbraw/zinc/75/04/63/401750463.db2.gz ZUACJRBSBMHNKL-AWEZNQCLSA-N 0 0 313.401 2.269 50 30 DEEARN CN(C)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000009596680 401764206 /nfs/dbraw/zinc/76/42/06/401764206.db2.gz WZXNWYRDZUGVFZ-UHFFFAOYSA-N 0 0 301.371 2.425 50 30 DEEARN CC(=O)NCCc1ccc(C(=O)COc2cccc(C#N)c2)cc1 ZINC000014241236 401809988 /nfs/dbraw/zinc/80/99/88/401809988.db2.gz FKNPUMNPZFCUSQ-UHFFFAOYSA-N 0 0 322.364 2.499 50 30 DEEARN CC#CC(=O)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 ZINC000011873156 401777679 /nfs/dbraw/zinc/77/76/79/401777679.db2.gz PKKIOBZSLFNPGI-QGZVFWFLSA-N 0 0 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ZINC000055878529 402087166 /nfs/dbraw/zinc/08/71/66/402087166.db2.gz XCKPCVSDQXUGLY-UHFFFAOYSA-N 0 0 301.390 2.284 50 30 DEEARN N#CCc1cccc(C(=O)OCCNC(=O)c2ccccc2)c1 ZINC000096442816 402088274 /nfs/dbraw/zinc/08/82/74/402088274.db2.gz UOAQTTZNCITJCP-UHFFFAOYSA-N 0 0 308.337 2.339 50 30 DEEARN C#Cc1cccc(NCC(=O)NC(=O)NCc2cccs2)c1 ZINC000096496020 402097049 /nfs/dbraw/zinc/09/70/49/402097049.db2.gz KCRSYSYNHHAZOI-UHFFFAOYSA-N 0 0 313.382 2.167 50 30 DEEARN C=CC1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096501877 402097499 /nfs/dbraw/zinc/09/74/99/402097499.db2.gz YPQZUSBUMBKFKK-UHFFFAOYSA-N 0 0 324.402 2.267 50 30 DEEARN C=C(C)COCCNS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000097054155 402103712 /nfs/dbraw/zinc/10/37/12/402103712.db2.gz CNQACAQYGHKXMQ-UHFFFAOYSA-N 0 0 314.794 2.083 50 30 DEEARN CN(Cc1ncnn1C)c1ccc(Br)cc1C#N ZINC000097083896 402105592 /nfs/dbraw/zinc/10/55/92/402105592.db2.gz STFUISDURIMYJR-UHFFFAOYSA-N 0 0 306.167 2.086 50 30 DEEARN N#Cc1cnc(NCCC(=O)NCc2ccccn2)c(Cl)c1 ZINC000097108420 402108420 /nfs/dbraw/zinc/10/84/20/402108420.db2.gz WHQUWTCTDFWRIY-UHFFFAOYSA-N 0 0 315.764 2.120 50 30 DEEARN CNC(C)=C(C(=O)OC)C(=O)c1cc(Cl)nc(Cl)c1 ZINC000100021695 402139161 /nfs/dbraw/zinc/13/91/61/402139161.db2.gz AJWPKTOIGOKRIA-POHAHGRESA-N 0 0 303.145 2.238 50 30 DEEARN CC1(C)CC(=O)C(C(CO)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100287967 402140930 /nfs/dbraw/zinc/14/09/30/402140930.db2.gz ZYYHHVUIZXUMOP-JTQLQIEISA-N 0 0 322.401 2.371 50 30 DEEARN CCCOCCCn1ccc2nc(OC)c(C#N)cc2c1=O ZINC000067713198 402169648 /nfs/dbraw/zinc/16/96/48/402169648.db2.gz BDZAEYHELGTJCY-UHFFFAOYSA-N 0 0 301.346 2.093 50 30 DEEARN CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F ZINC000102755798 402171850 /nfs/dbraw/zinc/17/18/50/402171850.db2.gz MFQXQMJAFBNILM-FRRDWIJNSA-N 0 0 306.312 2.302 50 30 DEEARN N#Cc1cccnc1N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1 ZINC000067850413 402174820 /nfs/dbraw/zinc/17/48/20/402174820.db2.gz NRPXHLRRVSQHKS-LSDHHAIUSA-N 0 0 323.352 2.037 50 30 DEEARN Cc1cc(C)n(C[C@H]2CN(Cc3cccc(C#N)c3)CCO2)n1 ZINC000069349789 402219534 /nfs/dbraw/zinc/21/95/34/402219534.db2.gz MBSQWJKIZHGJEE-GOSISDBHSA-N 0 0 310.401 2.273 50 30 DEEARN N#CC1(C(=O)N2CCC(Nc3cccnn3)CC2)CCCCC1 ZINC000069842376 402247047 /nfs/dbraw/zinc/24/70/47/402247047.db2.gz QQFUVAGFLXOUDY-UHFFFAOYSA-N 0 0 313.405 2.354 50 30 DEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000069970487 402253540 /nfs/dbraw/zinc/25/35/40/402253540.db2.gz SBAZCSBIDDKRHJ-CXAGYDPISA-N 0 0 324.384 2.423 50 30 DEEARN COC(=O)c1occc1CN1CCC[C@]2(CCCCO2)[C@H]1C#N ZINC000225730097 402322762 /nfs/dbraw/zinc/32/27/62/402322762.db2.gz HZVVDEOCMUJFDU-RHSMWYFYSA-N 0 0 318.373 2.493 50 30 DEEARN Cc1csc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c1 ZINC000225800863 402323700 /nfs/dbraw/zinc/32/37/00/402323700.db2.gz QRTYIPJYJVTZGK-NSHDSACASA-N 0 0 314.370 2.012 50 30 DEEARN Cc1cc(C#N)cc(N(C)C[C@@H](O)COCc2ccccc2)n1 ZINC000225820386 402324142 /nfs/dbraw/zinc/32/41/42/402324142.db2.gz MGZHXMIAAFVYQY-QGZVFWFLSA-N 0 0 311.385 2.276 50 30 DEEARN CCO[C@@H]1CCCN(C(=O)[C@H](C)Oc2cccc(C#N)c2)C1 ZINC000071825651 402283500 /nfs/dbraw/zinc/28/35/00/402283500.db2.gz LSQACTAERSNRNL-XJKSGUPXSA-N 0 0 302.374 2.353 50 30 DEEARN N#Cc1nccnc1O[C@@H]1CCN(C(=O)Nc2cccs2)C1 ZINC000225803842 402324504 /nfs/dbraw/zinc/32/45/04/402324504.db2.gz GGOWFUMYBZRPFN-SNVBAGLBSA-N 0 0 315.358 2.095 50 30 DEEARN Cn1cc(C#N)cc1C(=O)N(CC1CCC1)C[C@H]1CCCO1 ZINC000215775786 402284693 /nfs/dbraw/zinc/28/46/93/402284693.db2.gz HXTPKHGCDSLPGD-OAHLLOKOSA-N 0 0 301.390 2.318 50 30 DEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000071839672 402286397 /nfs/dbraw/zinc/28/63/97/402286397.db2.gz YXFPHKVQJWOYKO-GOEBONIOSA-N 0 0 313.401 2.022 50 30 DEEARN N#Cc1cccc(C(=O)N2CCC[C@@H](Oc3cccnn3)C2)c1 ZINC000225455031 402317921 /nfs/dbraw/zinc/31/79/21/402317921.db2.gz FASIZGQBMMHJRS-OAHLLOKOSA-N 0 0 308.341 2.032 50 30 DEEARN COc1cccc(C=NN=C2C(=O)Nc3ccccc32)c1OC ZINC000252599721 402659245 /nfs/dbraw/zinc/65/92/45/402659245.db2.gz 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/nfs/dbraw/zinc/86/92/98/405869298.db2.gz BYLRJKJABSALKF-UHFFFAOYSA-N 0 0 321.384 2.359 50 30 DEEARN COc1ccc2c(c1)[nH]c1c2ncn(N=Cc2ccncc2)c1=O ZINC000252680019 225248388 /nfs/dbraw/zinc/24/83/88/225248388.db2.gz URISTDGPVMRNCA-UHFFFAOYSA-N 0 0 319.324 2.164 50 30 DEEARN N#Cc1ccccc1N1CCCN(C(=O)C[C@@H]2CCCO2)CC1 ZINC000046850644 424822138 /nfs/dbraw/zinc/82/21/38/424822138.db2.gz KLXXQGYOKBZZQC-INIZCTEOSA-N 0 0 313.401 2.166 50 30 DEEARN CS(=O)(=O)c1ccc(C(=O)OCC#Cc2ccccc2)cc1 ZINC000047896035 424828831 /nfs/dbraw/zinc/82/88/31/424828831.db2.gz AMKAZFRGXNHBTJ-UHFFFAOYSA-N 0 0 314.362 2.299 50 30 DEEARN CCCCC(=O)NC1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000048522346 424833487 /nfs/dbraw/zinc/83/34/87/424833487.db2.gz WDQDYSQVCOOGNL-UHFFFAOYSA-N 0 0 313.401 2.469 50 30 DEEARN CNC(=O)c1ccc(C=CC(=O)[C@@H](C#N)c2ccccn2)cc1 ZINC000049458203 424836600 /nfs/dbraw/zinc/83/66/00/424836600.db2.gz NQNYDJPDAZSDFP-XMELGKRDSA-N 0 0 305.337 2.331 50 30 DEEARN C=C(Br)CNC(=O)Nc1ccc(-n2cccn2)nc1 ZINC000049300501 424836676 /nfs/dbraw/zinc/83/66/76/424836676.db2.gz SNBKXEISGURPGQ-UHFFFAOYSA-N 0 0 322.166 2.297 50 30 DEEARN C=CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101152640 424846425 /nfs/dbraw/zinc/84/64/25/424846425.db2.gz UFPWIUXATLLRJR-LTBFUDJGSA-N 0 0 317.341 2.174 50 30 DEEARN CC(C)CNC(=O)[C@H](C#N)C(=O)C[C@@H]1OCCc2ccccc21 ZINC000101162121 424846461 /nfs/dbraw/zinc/84/64/61/424846461.db2.gz WLENWNPGCSOTLV-WBVHZDCISA-N 0 0 314.385 2.172 50 30 DEEARN C=C(Br)CN1CCC2(CC1)[C@H](O)C[C@H]2OCC ZINC000096421793 276854491 /nfs/dbraw/zinc/85/44/91/276854491.db2.gz BHVMXQLFSRAWKK-VXGBXAGGSA-N 0 0 304.228 2.147 50 30 DEEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@]1(CC)CCC(=O)N1 ZINC000011966881 277823424 /nfs/dbraw/zinc/82/34/24/277823424.db2.gz RQGCWYHFXFTLJS-RHSMWYFYSA-N 0 0 322.449 2.213 50 30 DEEARN CCN(CC(F)(F)F)C(=O)[C@H]1CCCN([C@@H](C)CC#N)C1 ZINC000075503992 279063984 /nfs/dbraw/zinc/06/39/84/279063984.db2.gz DPDCZUBSIBLIQW-RYUDHWBXSA-N 0 0 305.344 2.411 50 30 DEEARN CCC(=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1 ZINC000000508015 280824928 /nfs/dbraw/zinc/82/49/28/280824928.db2.gz DIXAWOKKVCXKMB-YPDDLIOESA-N 0 0 307.390 2.104 50 30 DEEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2ccc(O)cc2)C1 ZINC000018196021 280892301 /nfs/dbraw/zinc/89/23/01/280892301.db2.gz FIQSAIZLZXTVOD-CQSZACIVSA-N 0 0 311.345 2.037 50 30 DEEARN N#Cc1cccc(N2CCC[C@@]3(C2)c2ccccc2NC3=O)n1 ZINC000072154314 294964130 /nfs/dbraw/zinc/96/41/30/294964130.db2.gz AHCVSEJUTVKCJO-GOSISDBHSA-N 0 0 304.353 2.444 50 30 DEEARN COc1ccc(OC)c([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)c1 ZINC000013125292 295182814 /nfs/dbraw/zinc/18/28/14/295182814.db2.gz GGFATDDPEQYIMU-HNNXBMFYSA-N 0 0 314.345 2.173 50 30 DEEARN COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@H]2C=O)cc1 ZINC000000107338 295252984 /nfs/dbraw/zinc/25/29/84/295252984.db2.gz PQBOEVCLLCNGOW-MWLCHTKSSA-N 0 0 307.396 2.498 50 30 DEEARN C#CCNC(=O)CNC(=O)Nc1ccccc1Oc1ccccc1 ZINC000051584502 334800966 /nfs/dbraw/zinc/80/09/66/334800966.db2.gz XZKSCOLOJIPBED-UHFFFAOYSA-N 0 0 323.352 2.350 50 30 DEEARN C#CCNC(=O)NCc1ccc(OC)c(OC2CCCC2)c1 ZINC000071799233 334877893 /nfs/dbraw/zinc/87/78/93/334877893.db2.gz XFEGYPSAOYNMDU-UHFFFAOYSA-N 0 0 302.374 2.449 50 30 DEEARN C=CCCC(=O)NCc1nnc(SCc2ccccn2)n1C ZINC000012455257 518696863 /nfs/dbraw/zinc/69/68/63/518696863.db2.gz QSTJTKZYZZBZKW-UHFFFAOYSA-N 0 0 317.418 2.085 50 30 DEEARN C=CCS(=O)(=O)c1ccc(C)c(NCc2nc(C)no2)c1 ZINC000036843343 519075318 /nfs/dbraw/zinc/07/53/18/519075318.db2.gz AGWSKHZKFQEEQX-UHFFFAOYSA-N 0 0 307.375 2.258 50 30 DEEARN CCCCOc1ccccc1C=NNc1[nH]c(=O)nnc1C ZINC000004422683 520910504 /nfs/dbraw/zinc/91/05/04/520910504.db2.gz BFHLALFPEVDZQF-MHWRWJLKSA-N 0 0 301.350 2.098 50 30 DEEARN Cc1ccc(CC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004985644 524277857 /nfs/dbraw/zinc/27/78/57/524277857.db2.gz YNEDEIYSJQSRQH-UHFFFAOYSA-N 0 0 313.313 2.309 50 30 DEEARN Cc1csc(N2CCN(C(=O)C3(C#N)CCCC3)CC2)n1 ZINC000027776706 526379483 /nfs/dbraw/zinc/37/94/83/526379483.db2.gz PNIMBWHDQJMXAU-UHFFFAOYSA-N 0 0 304.419 2.184 50 30 DEEARN N#C[C@@H](C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1ccccn1 ZINC000006831242 526492356 /nfs/dbraw/zinc/49/23/56/526492356.db2.gz UUKOTYHLKAPIDN-CQSZACIVSA-N 0 0 319.320 2.225 50 30 DEEARN CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)CC(C)(C)C#N)C1 ZINC000330729021 528532260 /nfs/dbraw/zinc/53/22/60/528532260.db2.gz NTEDRBYDOBJKNN-ZIAGYGMSSA-N 0 0 307.438 2.470 50 30 DEEARN Cc1ccc(S(=O)(=O)N(C)/N=C/c2ccccc2O)cc1 ZINC000000274455 683830281 /nfs/dbraw/zinc/83/02/81/683830281.db2.gz VZTQIGLWDDEWNG-LFIBNONCSA-N 0 0 304.371 2.355 50 30 DEEARN CC[C@H](C)C(C)N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000254482115 685197833 /nfs/dbraw/zinc/19/78/33/685197833.db2.gz GZUFRBNITNPUQW-QMMMGPOBSA-N 0 0 314.367 2.076 50 30 DEEARN Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccc(C#N)cn2)CC1 ZINC000863948360 686598894 /nfs/dbraw/zinc/59/88/94/686598894.db2.gz MJVHUNRYRKPKQE-UHFFFAOYSA-N 0 0 323.400 2.242 50 30 DEEARN C=C1C[C@H]1C(=O)Nc1cccc(S(=O)(=O)NCCCC)c1 ZINC000585121900 789707866 /nfs/dbraw/zinc/70/78/66/789707866.db2.gz FJCZHNVYJSLUTG-CQSZACIVSA-N 0 0 308.403 2.280 50 30 DEEARN Cn1ncc2c1CCCN(C(=O)Nc1cc(C#N)ccc1F)C2 ZINC000585119643 789709016 /nfs/dbraw/zinc/70/90/16/789709016.db2.gz NXRNWICYWLZBTA-UHFFFAOYSA-N 0 0 313.336 2.411 50 30 DEEARN C#CCCC1(CCC(=O)N2CCC[C@H](c3nnco3)C2)N=N1 ZINC000952879752 792793194 /nfs/dbraw/zinc/79/31/94/792793194.db2.gz ANJOGZYCJRSQIG-LBPRGKRZSA-N 0 0 301.350 2.131 50 30 DEEARN C#CCCC1(CCC(=O)N2CCO[C@H](C(F)(F)F)C2)N=N1 ZINC000952881494 792795835 /nfs/dbraw/zinc/79/58/35/792795835.db2.gz OSAHMHXONDPWPL-JTQLQIEISA-N 0 0 303.284 2.132 50 30 DEEARN C#CCCC1(CCC(=O)NCCc2cn3ccccc3n2)N=N1 ZINC000952880889 792796352 /nfs/dbraw/zinc/79/63/52/792796352.db2.gz KAMXBUQDJGNLHL-UHFFFAOYSA-N 0 0 309.373 2.349 50 30 DEEARN C=CCN(Cc1ccncc1)C(=O)CCN1CCCCCC1=O ZINC000952960938 792806372 /nfs/dbraw/zinc/80/63/72/792806372.db2.gz NSTPDAVHDLIQMS-UHFFFAOYSA-N 0 0 315.417 2.389 50 30 DEEARN COC(=O)CCN(Cc1ccc(C#N)cc1F)C[C@@H]1CCCO1 ZINC000079354501 185166729 /nfs/dbraw/zinc/16/67/29/185166729.db2.gz JPKKESKRTXOJEE-HNNXBMFYSA-N 0 0 320.364 2.241 50 30 DEEARN CN(C)c1ccc([C@@H](O)CNC(=O)c2cccc(C#N)c2)cc1 ZINC000090611656 185306617 /nfs/dbraw/zinc/30/66/17/185306617.db2.gz GHGUPJJMPXIVMW-KRWDZBQOSA-N 0 0 309.369 2.088 50 30 DEEARN N#Cc1cnn(CCOC(=O)c2cc3c(s2)CCCC3)c1N ZINC000095394371 185352520 /nfs/dbraw/zinc/35/25/20/185352520.db2.gz UVEMJLUTXMBUJY-UHFFFAOYSA-N 0 0 316.386 2.134 50 30 DEEARN Cc1nc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)sc1C ZINC000095410301 185357392 /nfs/dbraw/zinc/35/73/92/185357392.db2.gz HGNJRXMPXBAUGW-UHFFFAOYSA-N 0 0 321.427 2.452 50 30 DEEARN CCc1nnc(N2CCc3nc(N)sc3C2)c(C#N)c1CC ZINC000095411919 185357680 /nfs/dbraw/zinc/35/76/80/185357680.db2.gz CEDRNJYWIASXRL-UHFFFAOYSA-N 0 0 314.418 2.074 50 30 DEEARN CSC[C@H](C)N(C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000095436517 185365202 /nfs/dbraw/zinc/36/52/02/185365202.db2.gz OXVLTPTXBAHGEA-LBPRGKRZSA-N 0 0 312.460 2.015 50 30 DEEARN C[C@H](C1CC1)N(CCC#N)C(=O)c1ccc(-n2ccnn2)cc1 ZINC000095445101 185367273 /nfs/dbraw/zinc/36/72/73/185367273.db2.gz RRDXEHMXIFFPFO-CYBMUJFWSA-N 0 0 309.373 2.422 50 30 DEEARN C#CCN(C(=O)c1ccnc(O[C@H]2CCOC2)c1)C1CCCC1 ZINC000097110716 185411484 /nfs/dbraw/zinc/41/14/84/185411484.db2.gz PAMKJJWWVWNIGK-INIZCTEOSA-N 0 0 314.385 2.267 50 30 DEEARN N#Cc1nccnc1O[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1 ZINC000225799256 201748584 /nfs/dbraw/zinc/74/85/84/201748584.db2.gz XCDDATMAARJYGP-LQYUOIDQSA-N 0 0 320.352 2.041 50 30 DEEARN N#CCNC(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1 ZINC000069873703 190831905 /nfs/dbraw/zinc/83/19/05/190831905.db2.gz OSXNLJGDOFPETO-UHFFFAOYSA-N 0 0 311.263 2.086 50 30 DEEARN CCCC(=O)[C@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N/OCC ZINC000100743227 282598062 /nfs/dbraw/zinc/59/80/62/282598062.db2.gz WULKMVHJDWOWAT-ZPRTWGCZSA-N 0 0 311.378 2.153 50 30 biogenic DEEARN N#Cc1cnc2c(F)cc(F)cc2c1NCC1(O)CCOCC1 ZINC000072293769 191109828 /nfs/dbraw/zinc/10/98/28/191109828.db2.gz XVQHQMZLJUWLIZ-UHFFFAOYSA-N 0 0 319.311 2.338 50 30 DEEARN N#CCCN(CC1CCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225585768 186280436 /nfs/dbraw/zinc/28/04/36/186280436.db2.gz NPWQUAOVUMIHCS-UHFFFAOYSA-N 0 0 323.374 2.299 50 30 DEEARN N#Cc1cc(C(=O)NCc2nccn2-c2ccccc2)ccn1 ZINC000253393094 186303373 /nfs/dbraw/zinc/30/33/73/186303373.db2.gz RIXQDTGDPCEMDR-UHFFFAOYSA-N 0 0 303.325 2.069 50 30 DEEARN O=C1c2ccccc2C(=O)C1(c1cccc([N+](=O)[O-])c1)[N+](=O)[O-] ZINC000002028808 180906782 /nfs/dbraw/zinc/90/67/82/180906782.db2.gz RPUCBGXROBKVQI-UHFFFAOYSA-N 0 0 312.237 2.146 50 30 DEEARN CCOC(=O)C(C=Nc1cccc(F)c1C#N)C(=O)OCC ZINC000002161310 180912896 /nfs/dbraw/zinc/91/28/96/180912896.db2.gz UCNAYOGTBFYXJS-UHFFFAOYSA-N 0 0 306.293 2.119 50 30 DEEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1O ZINC000002571642 180936528 /nfs/dbraw/zinc/93/65/28/180936528.db2.gz MAWCYLMXBXWWSZ-LFIBNONCSA-N 0 0 320.370 2.103 50 30 DEEARN N#CCCn1cc(C(N)=O)c(-c2cccc(Br)c2)n1 ZINC000003372279 181012128 /nfs/dbraw/zinc/01/21/28/181012128.db2.gz GKSBEPCJPLBOOG-UHFFFAOYSA-N 0 0 319.162 2.325 50 30 DEEARN N#Cc1ccccc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O ZINC000003377125 181012567 /nfs/dbraw/zinc/01/25/67/181012567.db2.gz GNZIQKMGRINFEF-UHFFFAOYSA-N 0 0 323.139 2.060 50 30 DEEARN N#Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1 ZINC000004325531 181097793 /nfs/dbraw/zinc/09/77/93/181097793.db2.gz GWQUPZFVPKFHGF-UHFFFAOYSA-N 0 0 314.366 2.361 50 30 DEEARN Cc1nc(C)n([C@H]2CCCN(C(=O)C3(C#N)CCCC3)C2)n1 ZINC000072235307 354899176 /nfs/dbraw/zinc/89/91/76/354899176.db2.gz QHLCGBFZLJFSGH-AWEZNQCLSA-N 0 0 301.394 2.142 50 30 DEEARN CNc1c(C#N)c(N)sc1C(=O)c1ccc(OC)c(OC)c1 ZINC000004839894 181160607 /nfs/dbraw/zinc/16/06/07/181160607.db2.gz NXZSHTJBNPQQID-UHFFFAOYSA-N 0 0 317.370 2.492 50 30 DEEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C)CC2)o1 ZINC000004858139 181164445 /nfs/dbraw/zinc/16/44/45/181164445.db2.gz ZLHHRWCGYCMDGF-BQYQJAHWSA-N 0 0 324.384 2.477 50 30 DEEARN C#CCN(C(=O)c1ccc2c(c1)CCC(=O)N2)c1nccs1 ZINC000076093757 355125514 /nfs/dbraw/zinc/12/55/14/355125514.db2.gz QEKMCXGMCBBPIH-UHFFFAOYSA-N 0 0 311.366 2.308 50 30 DEEARN CCN1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1 ZINC000004954845 181179035 /nfs/dbraw/zinc/17/90/35/181179035.db2.gz DSLVSNJVORPWCX-UHFFFAOYSA-N 0 0 300.337 2.494 50 30 DEEARN COc1csc(C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)c1 ZINC000078974330 355287873 /nfs/dbraw/zinc/28/78/73/355287873.db2.gz QGBJUFGBEZXFGD-ZDUSSCGKSA-N 0 0 307.419 2.063 50 30 DEEARN N#Cc1ccc(C(=O)N2CCCc3c([N+](=O)[O-])cccc32)nc1 ZINC000095436691 283124523 /nfs/dbraw/zinc/12/45/23/283124523.db2.gz NTBVPMAVSULYCP-UHFFFAOYSA-N 0 0 308.297 2.454 50 30 DEEARN CCc1oc(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)cc1C ZINC000170618622 355990366 /nfs/dbraw/zinc/99/03/66/355990366.db2.gz PFRIQKUJZFMSTO-UHFFFAOYSA-N 0 0 324.384 2.380 50 30 DEEARN COc1ccc(NC(=O)CN(C)C(=O)c2ccc(C#N)cc2)cc1 ZINC000005511081 181251873 /nfs/dbraw/zinc/25/18/73/181251873.db2.gz UPIJKSMJBKLJJD-UHFFFAOYSA-N 0 0 323.352 2.278 50 30 DEEARN N#CCCCCn1cc([N+](=O)[O-])cc(Br)c1=O ZINC000195564232 356258072 /nfs/dbraw/zinc/25/80/72/356258072.db2.gz SMFBYUHOKPPQLW-UHFFFAOYSA-N 0 0 300.112 2.213 50 30 DEEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CO)[C@H]1c1ccccc1 ZINC000005687426 181272738 /nfs/dbraw/zinc/27/27/38/181272738.db2.gz XMTODAVUFPAGPU-HNNXBMFYSA-N 0 0 309.321 2.215 50 30 DEEARN C=CCN1C(=O)S/C(=C/c2ccc(N3CCOCC3)o2)C1=O ZINC000005848892 181289002 /nfs/dbraw/zinc/28/90/02/181289002.db2.gz BFXZUIOAMYHGCV-ZRDIBKRKSA-N 0 0 320.370 2.339 50 30 DEEARN N#Cc1cc2n(n1)CCCN(C(=O)c1ccc3c(c1)CCC3)C2 ZINC000584889929 357326733 /nfs/dbraw/zinc/32/67/33/357326733.db2.gz IITYTVIDVXRFHZ-UHFFFAOYSA-N 0 0 306.369 2.290 50 30 DEEARN COC(=O)[C@@]1(C)CCCN1C(=O)c1c(F)cc(C#N)cc1F ZINC000187639297 200138437 /nfs/dbraw/zinc/13/84/37/200138437.db2.gz MGXILEFVJCHYCX-OAHLLOKOSA-N 0 0 308.284 2.004 50 30 DEEARN N#CC1(NC(=O)CSc2nnc3n2CCCCC3)CCCC1 ZINC000006098357 181312667 /nfs/dbraw/zinc/31/26/67/181312667.db2.gz DNCKWCZINRXPJR-UHFFFAOYSA-N 0 0 319.434 2.049 50 30 DEEARN N#Cc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc32)cc1 ZINC000006370950 181334988 /nfs/dbraw/zinc/33/49/88/181334988.db2.gz GHJSFCNYRDYJGJ-UHFFFAOYSA-N 0 0 320.308 2.230 50 30 DEEARN N#Cc1ccc(COC(=O)c2ccc(-n3cncn3)cc2)cc1 ZINC000007278849 181451937 /nfs/dbraw/zinc/45/19/37/181451937.db2.gz SASDOXMPWHIWKC-UHFFFAOYSA-N 0 0 304.309 2.496 50 30 DEEARN N#Cc1ccc(N2C[C@H]3COc4ccccc4C[C@@]3(CO)C2)nc1 ZINC000095364266 193432440 /nfs/dbraw/zinc/43/24/40/193432440.db2.gz OLRVWCKASZEVRK-LPHOPBHVSA-N 0 0 321.380 2.003 50 30 DEEARN COc1ccc([C@@H]2NC(=O)NC=C2C(=O)C(F)(F)F)cc1 ZINC000095944243 193453883 /nfs/dbraw/zinc/45/38/83/193453883.db2.gz AGWQNRGLRCCEFO-JTQLQIEISA-N 0 0 300.236 2.064 50 30 DEEARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O ZINC000004472410 284261181 /nfs/dbraw/zinc/26/11/81/284261181.db2.gz DNUBBFXJLQHTLH-SZUMLMDFSA-N 0 0 316.338 2.156 50 30 DEEARN N#Cc1cnc(SCc2nnc(C3CC3)n2C2CC2)nc1N ZINC000097083520 193682757 /nfs/dbraw/zinc/68/27/57/193682757.db2.gz MJTJQLCNGXSNDF-UHFFFAOYSA-N 0 0 313.390 2.027 50 30 DEEARN NS(=O)(=O)c1ccc(NC(=S)NC2CCCCC2)cc1 ZINC000013496800 181856524 /nfs/dbraw/zinc/85/65/24/181856524.db2.gz VDHAPQOXKYQZDW-UHFFFAOYSA-N 0 0 313.448 2.364 50 30 DEEARN C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1ccncc1 ZINC000015905806 182023604 /nfs/dbraw/zinc/02/36/04/182023604.db2.gz RWEKWSIYCVRCPA-LGMDPLHJSA-N 0 0 303.387 2.401 50 30 DEEARN CC(=O)c1ccc(N=Nc2c(N)nn(-c3ccccc3)c2N)cc1 ZINC000016948987 182065795 /nfs/dbraw/zinc/06/57/95/182065795.db2.gz NVRNISCIKBHTHZ-XCYTVCLYSA-N 0 0 320.356 2.427 50 30 DEEARN C=CCNC(=O)[C@@H](CCSC)NC(=O)c1cccc(C)c1 ZINC000021044171 182262750 /nfs/dbraw/zinc/26/27/50/182262750.db2.gz HHUDRBFQGSBPFX-CQSZACIVSA-N 0 0 306.431 2.149 50 30 DEEARN C=CCNc1nc(C(=O)OCc2occc2C(=O)OC)cs1 ZINC000023442592 182361425 /nfs/dbraw/zinc/36/14/25/182361425.db2.gz XOOAHMKNNRDRTH-UHFFFAOYSA-N 0 0 322.342 2.478 50 30 DEEARN C[C@@]1(C(=O)NCCNc2ccc(C#N)cn2)CC1(Cl)Cl ZINC000024985289 182397481 /nfs/dbraw/zinc/39/74/81/182397481.db2.gz JHVHIBGJYYVLDH-LBPRGKRZSA-N 0 0 313.188 2.065 50 30 DEEARN C[C@]1(C(=O)NCCNc2ccc(C#N)cn2)CC1(Cl)Cl ZINC000024985294 182397815 /nfs/dbraw/zinc/39/78/15/182397815.db2.gz JHVHIBGJYYVLDH-GFCCVEGCSA-N 0 0 313.188 2.065 50 30 DEEARN C=CCn1c(CCNC(=O)CCC[C@H](C)O)nc2ccccc21 ZINC000041146074 183176511 /nfs/dbraw/zinc/17/65/11/183176511.db2.gz YOAIRGHPDDNFGT-AWEZNQCLSA-N 0 0 315.417 2.432 50 30 DEEARN O=c1ccc2cc(S(=O)(=O)OCC(F)(F)F)ccc2o1 ZINC000044267304 183403089 /nfs/dbraw/zinc/40/30/89/183403089.db2.gz XGORQIDSDQYWMF-UHFFFAOYSA-N 0 0 308.233 2.061 50 30 DEEARN C[C@]1(O)CCCC[C@@H]1[C@H]1CCCN1C(=O)c1cc(C#N)c[nH]1 ZINC000284587175 218090105 /nfs/dbraw/zinc/09/01/05/218090105.db2.gz PYDOKEFGVAWYDM-UNEWFSDZSA-N 0 0 301.390 2.432 50 30 DEEARN O=C1CCCc2cc(S(=O)(=O)OCC(F)(F)F)ccc2N1 ZINC000055943113 184001394 /nfs/dbraw/zinc/00/13/94/184001394.db2.gz PQCKZWMIQVPXOE-UHFFFAOYSA-N 0 0 323.292 2.229 50 30 DEEARN CNS(=O)(=O)c1cccc(C(=O)/C=C\c2cccc(O)c2)c1 ZINC000056665341 184017205 /nfs/dbraw/zinc/01/72/05/184017205.db2.gz IFQSUEDFKSYYBO-HJWRWDBZSA-N 0 0 317.366 2.196 50 30 DEEARN C[C@]1(c2ccc(Br)cc2)CC(=O)N(CCC#N)C1=O ZINC000058377441 184110354 /nfs/dbraw/zinc/11/03/54/184110354.db2.gz MQERQQAMELXEAX-CQSZACIVSA-N 0 0 321.174 2.379 50 30 DEEARN O=C(/C=C/c1csnn1)c1cccc(N2CCOC2=O)c1 ZINC000058279870 184098818 /nfs/dbraw/zinc/09/88/18/184098818.db2.gz LVAXHZDQEJWCQB-SNAWJCMRSA-N 0 0 301.327 2.391 50 30 DEEARN N#Cc1c(COc2ccc(-n3cnnn3)cc2)cn2ccccc12 ZINC000058405823 184113559 /nfs/dbraw/zinc/11/35/59/184113559.db2.gz VLPSRIIQZJENOH-UHFFFAOYSA-N 0 0 316.324 2.366 50 30 DEEARN CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000059677021 184139967 /nfs/dbraw/zinc/13/99/67/184139967.db2.gz NESZGCKKDZYTGF-UHFFFAOYSA-N 0 0 306.410 2.184 50 30 DEEARN CC(C)(C)C(=O)N1CCC[C@@H](C(=O)NC2(C#N)CCCC2)C1 ZINC000063292112 184280296 /nfs/dbraw/zinc/28/02/96/184280296.db2.gz QGBNYLFTPDCASB-CYBMUJFWSA-N 0 0 305.422 2.224 50 30 DEEARN Cc1nc(-c2ncccn2)sc1C(=O)N(C)C[C@H](C)C#N ZINC000063746924 184287448 /nfs/dbraw/zinc/28/74/48/184287448.db2.gz LXSRYIXKQLHVGL-SECBINFHSA-N 0 0 301.375 2.140 50 30 DEEARN N#Cc1ccc(NC[C@H]2CCN(c3ccc(C#N)cn3)C2)nc1 ZINC000065464587 184349386 /nfs/dbraw/zinc/34/93/86/184349386.db2.gz XIOCZUYHUJXJFD-OAHLLOKOSA-N 0 0 304.357 2.158 50 30 DEEARN CC[C@H]1CCCC[C@@H]1NC(=O)NCCCc1[nH]nc(N)c1C#N ZINC000065595103 184371063 /nfs/dbraw/zinc/37/10/63/184371063.db2.gz TXLQQPQTIDSHOQ-AAEUAGOBSA-N 0 0 318.425 2.064 50 30 DEEARN CCN(C[C@@H](C)C#N)C(=O)c1cnn(C)c1-n1c(C)ccc1C ZINC000065591982 284996630 /nfs/dbraw/zinc/99/66/30/284996630.db2.gz FFWUQUQTMKWCOZ-LBPRGKRZSA-N 0 0 313.405 2.449 50 30 DEEARN C=CCc1cccc2cc(C(=O)NC[C@@H]3CCCO3)c(=O)oc21 ZINC000000617573 257262547 /nfs/dbraw/zinc/26/25/47/257262547.db2.gz WJDROZTWJVOIEV-AWEZNQCLSA-N 0 0 313.353 2.430 50 30 DEEARN NC(Cn1cncn1)=NOCc1c(Cl)cccc1Cl ZINC000020218698 257268902 /nfs/dbraw/zinc/26/89/02/257268902.db2.gz OUERQBQYFLBDHV-UHFFFAOYSA-N 0 0 300.149 2.074 50 30 DEEARN COc1ccc(S(=O)(=O)c2ccc(OC[C@H]3CO3)cc2)cc1 ZINC000003167865 401721943 /nfs/dbraw/zinc/72/19/43/401721943.db2.gz SBSRCSIBMKDION-AWEZNQCLSA-N 0 0 320.366 2.306 50 30 DEEARN N#Cc1cccc(NC(=O)COC(=O)c2cccnc2Cl)c1 ZINC000003245877 401723065 /nfs/dbraw/zinc/72/30/65/401723065.db2.gz FNTSBGDTHWJPCU-UHFFFAOYSA-N 0 0 315.716 2.402 50 30 DEEARN C/N=C1\S/C(=C\c2c(OC)cc(OC)cc2OC)C(=O)N1C ZINC000003262658 401723434 /nfs/dbraw/zinc/72/34/34/401723434.db2.gz KWEIPGFHVUEKPW-ZPRJNFSGSA-N 0 0 322.386 2.244 50 30 DEEARN Cc1cc(C)nc(N=NCc2ccc(N3CCOCC3)cc2)n1 ZINC000004321383 401726016 /nfs/dbraw/zinc/72/60/16/401726016.db2.gz UREMOXSJSBJSJF-LDADJPATSA-N 0 0 311.389 2.376 50 30 DEEARN Cc1ccc(CN=Nc2cc(C)nc(N3CCOCC3)n2)cc1 ZINC000004855496 401727689 /nfs/dbraw/zinc/72/76/89/401727689.db2.gz RVGUOGKHOQIMIO-LDADJPATSA-N 0 0 311.389 2.376 50 30 DEEARN COc1cc(C(C)=O)ccc1OCC(=O)NC1(C#N)CCCC1 ZINC000006590713 401732135 /nfs/dbraw/zinc/73/21/35/401732135.db2.gz IUGQOYKRHATCMN-UHFFFAOYSA-N 0 0 316.357 2.229 50 30 DEEARN C[C@H](Oc1cccnc1[N+](=O)[O-])C(=O)Nc1ccccc1C#N ZINC000007545122 401741385 /nfs/dbraw/zinc/74/13/85/401741385.db2.gz BZRLPASIDWJAMQ-JTQLQIEISA-N 0 0 312.285 2.267 50 30 DEEARN CCOC(=O)C1=C(C)NC(=Cc2cc(OC)ccc2OC)C1=O ZINC000000089683 401687989 /nfs/dbraw/zinc/68/79/89/401687989.db2.gz IBIZPGLLDRPGMC-UKTHLTGXSA-N 0 0 317.341 2.054 50 30 DEEARN Cc1ccccc1[C@@H]1CN(S(=O)(=O)CCCC#N)[C@@H](C)CO1 ZINC000110625950 401692632 /nfs/dbraw/zinc/69/26/32/401692632.db2.gz CUKUVWVFJGGUMB-HOCLYGCPSA-N 0 0 322.430 2.390 50 30 DEEARN N#CC1(C(=O)NCC[S@](=O)c2ccccc2)CCCCC1 ZINC000071896473 401694090 /nfs/dbraw/zinc/69/40/90/401694090.db2.gz RVZFUPAFVNLQNW-OAQYLSRUSA-N 0 0 304.415 2.384 50 30 DEEARN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000000381114 401696379 /nfs/dbraw/zinc/69/63/79/401696379.db2.gz SUPUOLIDSBQUJM-ZBFHGGJFSA-N 0 0 315.369 2.458 50 30 DEEARN C[C@H](Oc1ccccc1Br)C(=O)NC1(C#N)CC1 ZINC000071915497 401696697 /nfs/dbraw/zinc/69/66/97/401696697.db2.gz QCIBBPCZONNHQS-VIFPVBQESA-N 0 0 309.163 2.389 50 30 DEEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2c(C)coc2C)C1=O ZINC000000528752 401700152 /nfs/dbraw/zinc/70/01/52/401700152.db2.gz FGTCRWHNYAAUGI-LJQANCHMSA-N 0 0 323.348 2.337 50 30 DEEARN C=CCNC(=O)N[C@@H](C)c1cc(F)ccc1N1CCC(O)CC1 ZINC000072270474 401704931 /nfs/dbraw/zinc/70/49/31/401704931.db2.gz DMDRENQMRLZSMC-LBPRGKRZSA-N 0 0 321.396 2.333 50 30 DEEARN C#CCOc1ccccc1CNC(=O)NCc1nc(C)c(C)o1 ZINC000072285284 401706262 /nfs/dbraw/zinc/70/62/62/401706262.db2.gz AOAIWYFNVQIHAE-UHFFFAOYSA-N 0 0 313.357 2.303 50 30 DEEARN O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccccc1 ZINC000001393052 401706442 /nfs/dbraw/zinc/70/64/42/401706442.db2.gz SFPXTFGHYXTMNY-NTCAYCPXSA-N 0 0 321.379 2.487 50 30 DEEARN N#Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@H]2c2ccccc2)cc1 ZINC000072287401 401706527 /nfs/dbraw/zinc/70/65/27/401706527.db2.gz ATSGVKPAFKUADT-WMZOPIPTSA-N 0 0 319.364 2.308 50 30 DEEARN CCN(CC)C(=O)CSC(=NC#N)Nc1ccccc1F ZINC000002327678 401713030 /nfs/dbraw/zinc/71/30/30/401713030.db2.gz PIGQHCMDPZJVGR-UHFFFAOYSA-N 0 0 308.382 2.485 50 30 DEEARN 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N#Cc1cccc(NC(=O)N2CCC[C@@H](N3CCCC3=O)C2)c1 ZINC000069706480 402239954 /nfs/dbraw/zinc/23/99/54/402239954.db2.gz JMJOFZRIQMCSJG-OAHLLOKOSA-N 0 0 312.373 2.177 50 30 DEEARN C=CCO[C@H](C)C(=O)N[C@]1(C(=O)OCC)CCc2ccccc21 ZINC000070988942 402268425 /nfs/dbraw/zinc/26/84/25/402268425.db2.gz JCEMPFOKUFHFOY-FZKQIMNGSA-N 0 0 317.385 2.099 50 30 DEEARN COc1ccc(C(=O)NCCNc2ccc(C)c(C#N)n2)cc1 ZINC000195576704 402273480 /nfs/dbraw/zinc/27/34/80/402273480.db2.gz FNTZMVHFJDLHRJ-UHFFFAOYSA-N 0 0 310.357 2.112 50 30 DEEARN C[C@@H]1C(=O)N(C[C@@H](C#N)CCC#N)C(=O)N1c1ccc(F)cc1 ZINC000071855315 402288820 /nfs/dbraw/zinc/28/88/20/402288820.db2.gz VBKLNVZBWVNLMH-VXGBXAGGSA-N 0 0 314.320 2.426 50 30 DEEARN N#Cc1ccccc1C(=O)N[C@H]1CCOC[C@H]1C1CCOCC1 ZINC000219063823 402297274 /nfs/dbraw/zinc/29/72/74/402297274.db2.gz WFKUXQLNTROBKN-IRXDYDNUSA-N 0 0 314.385 2.120 50 30 DEEARN Cc1cc(C#N)ccc1C(=O)N1CCN(Cc2cccnc2)CC1 ZINC000160619507 402354369 /nfs/dbraw/zinc/35/43/69/402354369.db2.gz DBTDWQMTLIJXFQ-UHFFFAOYSA-N 0 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N#Cc1ncccc1S(=O)(=O)N1CCS[C@@H]2CCCC[C@@H]21 ZINC000253428837 303217981 /nfs/dbraw/zinc/21/79/81/303217981.db2.gz BJJPWHMYNLKVAV-QWHCGFSZSA-N 0 0 323.443 2.002 50 30 DEEARN CNC(=S)N/N=C/c1ccc(-c2ccccc2C(=O)OC)o1 ZINC000000450691 331462669 /nfs/dbraw/zinc/46/26/69/331462669.db2.gz FWXCZVRXAFHOGL-RQZCQDPDSA-N 0 0 317.370 2.161 50 30 DEEARN C#CCNC(=O)[C@@H](CCOC)Cc1cccc(Br)c1 ZINC000096420620 337381979 /nfs/dbraw/zinc/38/19/79/337381979.db2.gz LXKLDGJMKHYBPT-ZDUSSCGKSA-N 0 0 324.218 2.394 50 30 DEEARN COC(=O)c1ccc(C=NN2CCN(c3ccccn3)CC2)cc1 ZINC000244873060 534064597 /nfs/dbraw/zinc/06/45/97/534064597.db2.gz WJLAPVZJBPPEEN-UHFFFAOYSA-N 0 0 324.384 2.024 50 30 DEEARN CC(C)(C)OC(=O)NCCC(=O)NCC#Cc1ccccc1 ZINC000055316989 518827063 /nfs/dbraw/zinc/82/70/63/518827063.db2.gz AZLRGBKVWCRILE-UHFFFAOYSA-N 0 0 302.374 2.069 50 30 DEEARN CCCS(=O)(=O)c1nnc(NC(=O)c2cccs2)s1 ZINC000027664577 520547155 /nfs/dbraw/zinc/54/71/55/520547155.db2.gz DJSNUEJBYCFDPY-UHFFFAOYSA-N 0 0 317.417 2.420 50 30 DEEARN Cc1ccc(S(=O)(=O)N=C(N)NCc2ccccc2)c(C)c1 ZINC000020857094 525482254 /nfs/dbraw/zinc/48/22/54/525482254.db2.gz QRZARWIBPZGTEO-UHFFFAOYSA-N 0 0 317.414 2.097 50 30 DEEARN N#CCc1ccc(OCC(=O)N2CCC[C@@H]2Cn2cccn2)cc1 ZINC000069895647 526486306 /nfs/dbraw/zinc/48/63/06/526486306.db2.gz BDPYGCJYPUJRFU-MRXNPFEDSA-N 0 0 324.384 2.019 50 30 DEEARN C#CCN(Cc1ccc(C)cc1)C(=O)CCNC(=O)[C@@H]1C[C@@H]1C ZINC000064470930 526904591 /nfs/dbraw/zinc/90/45/91/526904591.db2.gz JXXGAHVPXHDUOR-DOTOQJQBSA-N 0 0 312.413 2.119 50 30 DEEARN C#CCOc1ccc(F)cc1NC(=O)NCC1(C)OCCCO1 ZINC000192221405 527112886 /nfs/dbraw/zinc/11/28/86/527112886.db2.gz GBNOHQIOCRNXTO-UHFFFAOYSA-N 0 0 322.336 2.112 50 30 DEEARN COC(=O)[C@@H]1C([O-])=C(C=[NH+]Cc2ccccc2)C(=O)CC1(C)C ZINC000103694424 625390272 /nfs/dbraw/zinc/39/02/72/625390272.db2.gz HFQURCREARHTHA-HVCHUGMYSA-N 0 0 315.369 2.017 50 30 DEEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)CN1CCN(C)CC1 ZINC000089279713 647177060 /nfs/dbraw/zinc/17/70/60/647177060.db2.gz KEWQZVLFZPOBPD-QGOAFFKASA-N 0 0 313.445 2.114 50 30 DEEARN Cc1cc(=O)[nH]c(NN=Cc2cc(Br)ccc2O)n1 ZINC000254015297 685197041 /nfs/dbraw/zinc/19/70/41/685197041.db2.gz FUEYAMPVHZVECP-UHFFFAOYSA-N 0 0 323.150 2.405 50 30 DEEARN O=C1Nc2ccc([N+](=O)[O-])cc2C1=NN=Cc1ccc(O)cc1 ZINC000885968808 691973979 /nfs/dbraw/zinc/97/39/79/691973979.db2.gz SMWSFGQRJPDYCB-UHFFFAOYSA-N 0 0 310.269 2.076 50 30 DEEARN