smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc2n(n1)CCN(S(=O)(=O)Cc1ccc(F)cc1)C2 ZINC000826805658 759310057 /nfs/dbraw/zinc/31/00/57/759310057.db2.gz NPNLCQVZDMAAIH-UHFFFAOYSA-N 0 0 320.349 1.239 50 30 DDEARN C[C@@H]1CO[C@](NC(=O)c2ccc(C#N)cn2)(C(F)(F)F)O1 ZINC000585124974 771956461 /nfs/dbraw/zinc/95/64/61/771956461.db2.gz BRKHLPRIIZCWNW-JMCQJSRRSA-N 0 0 301.224 1.334 50 30 DDEARN C#CCCC1(CCC(=O)N[C@H](C)[C@@H](C)N2CCOCC2)N=N1 ZINC000952880413 775631997 /nfs/dbraw/zinc/63/19/97/775631997.db2.gz FAVXFGYFSKDZCS-ZIAGYGMSSA-N 0 0 306.410 1.568 50 30 DDEARN C=C(C)CN(CC)c1nnnn1C[C@@H]1CC[C@@]2(CO[C@H](C)C2)O1 ZINC000952880812 775633660 /nfs/dbraw/zinc/63/36/60/775633660.db2.gz XNHHJABFFMSUBS-IJEWVQPXSA-N 0 0 321.425 1.802 50 30 DDEARN C#CCNC(=O)CNC(=O)[C@H](C)Oc1ccc(F)cc1Cl ZINC000079044954 185148546 /nfs/dbraw/zinc/14/85/46/185148546.db2.gz KEOONUSHMYYJOU-VIFPVBQESA-N 0 0 312.728 1.112 50 30 DDEARN N#CCc1cccc(C(=O)NCCCC(=O)Nc2cn[nH]c2)c1 ZINC000095394929 185352443 /nfs/dbraw/zinc/35/24/43/185352443.db2.gz OHAXVKKXDLGIFG-UHFFFAOYSA-N 0 0 311.345 1.624 50 30 DDEARN Cn1c(N2CC=C(c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000030618353 282576177 /nfs/dbraw/zinc/57/61/77/282576177.db2.gz OSPYRHPAUPFGQV-UHFFFAOYSA-N 0 0 322.368 1.249 50 30 DDEARN Cn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000003323675 181005330 /nfs/dbraw/zinc/00/53/30/181005330.db2.gz MDEYYKUPHNZVIE-UHFFFAOYSA-N 0 0 320.403 1.363 50 30 DDEARN C=CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O ZINC000003600520 181038971 /nfs/dbraw/zinc/03/89/71/181038971.db2.gz JZQPTIDSVHEILO-HNNXBMFYSA-N 0 0 321.764 1.409 50 30 DDEARN C=CCN1C(=S)N(c2cccc(C)c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000004116910 181075614 /nfs/dbraw/zinc/07/56/14/181075614.db2.gz IPVQXIBRDKMCSV-KGLIPLIRSA-N 0 0 322.455 1.754 50 30 DDEARN C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(-n2cncn2)cc1 ZINC000154688489 354207482 /nfs/dbraw/zinc/20/74/82/354207482.db2.gz FPMDNGXIURCIHS-UHFFFAOYSA-N 0 0 313.361 1.630 50 30 DDEARN C#CCCN1CCN(C(=O)c2cccc(-c3nnc(C)o3)c2)CC1 ZINC000073228494 191295606 /nfs/dbraw/zinc/29/56/06/191295606.db2.gz RZVJFPDDTHSABL-UHFFFAOYSA-N 0 0 324.384 1.826 50 30 DDEARN COc1ccc(C(=O)ONC(=N)c2ccncc2)cc1[N+](=O)[O-] ZINC000004913720 181172237 /nfs/dbraw/zinc/17/22/37/181172237.db2.gz IXXQCIVDYDUORC-UHFFFAOYSA-N 0 0 316.273 1.476 50 30 DDEARN Cc1nc(SCC(=O)N2CCOCC2)c(C#N)c(C)c1C ZINC000005172566 181213340 /nfs/dbraw/zinc/21/33/40/181213340.db2.gz YCYIOJMCJFJDPD-UHFFFAOYSA-N 0 0 305.403 1.829 50 30 DDEARN CN(C)S(=O)(=O)N(CC#N)CCN1CCCc2ccccc21 ZINC000332688718 223215699 /nfs/dbraw/zinc/21/56/99/223215699.db2.gz GSJAGIWZYZEQHS-UHFFFAOYSA-N 0 0 322.434 1.071 50 30 DDEARN COc1cc(/C=N/[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC ZINC000016742623 182059415 /nfs/dbraw/zinc/05/94/15/182059415.db2.gz MTUALHLSMGIVBV-UXYFDLPDSA-N 0 0 313.375 1.318 50 30 DDEARN C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC#N)C1=O ZINC000022428440 182321285 /nfs/dbraw/zinc/32/12/85/182321285.db2.gz BMEMLXGJMXRFBQ-OAHLLOKOSA-N 0 0 301.302 1.138 50 30 DDEARN C=CCc1cc(C(=O)NCCNC(C)=O)cc(OC)c1OC ZINC000022759064 182333486 /nfs/dbraw/zinc/33/34/86/182333486.db2.gz ZRDFKIKPIWJVIP-UHFFFAOYSA-N 0 0 306.362 1.298 50 30 DDEARN C#CCNC(=O)CCNS(=O)(=O)c1ccc(C(C)C)cc1 ZINC000024587599 182384897 /nfs/dbraw/zinc/38/48/97/182384897.db2.gz HWOLNBTVJZDPRT-UHFFFAOYSA-N 0 0 308.403 1.228 50 30 DDEARN O=C(Cn1cnnn1)Nc1cccc(C#Cc2cccs2)c1 ZINC000040493516 183080554 /nfs/dbraw/zinc/08/05/54/183080554.db2.gz MKAKZGSLKXZLQN-UHFFFAOYSA-N 0 0 309.354 1.773 50 30 DDEARN C[C@@H]1CN(S(=O)(=O)N(C)Cc2cccc(C#N)c2)C[C@@H](C)O1 ZINC000040504608 183084524 /nfs/dbraw/zinc/08/45/24/183084524.db2.gz DEKNJSGHHFCCIS-CHWSQXEVSA-N 0 0 323.418 1.344 50 30 DDEARN CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(N)=O)c1 ZINC000040556038 183102433 /nfs/dbraw/zinc/10/24/33/183102433.db2.gz GTFNECGMPFVDJZ-GHRIWEEISA-N 0 0 324.406 1.770 50 30 DDEARN COC(=O)C1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1 ZINC000044192946 183398134 /nfs/dbraw/zinc/39/81/34/183398134.db2.gz QTNYCROJBAIXMO-LBPRGKRZSA-N 0 0 316.357 1.737 50 30 DDEARN CCN(C[C@@H](C)C#N)C(=O)CCn1c2ccccc2oc1=O ZINC000056409817 184012316 /nfs/dbraw/zinc/01/23/16/184012316.db2.gz KENGDEQMLPCMLA-LBPRGKRZSA-N 0 0 301.346 1.993 50 30 DDEARN CC[C@@](C)(NC(=O)[C@H](C)Oc1ccccc1C#N)C(=O)OC ZINC000058192571 184086466 /nfs/dbraw/zinc/08/64/66/184086466.db2.gz CHQBDIHOJPHNNC-MEDUHNTESA-N 0 0 304.346 1.783 50 30 DDEARN COCCCNC(=O)CN(C)Cc1cn2ccccc2c1C#N ZINC000058278239 184098553 /nfs/dbraw/zinc/09/85/53/184098553.db2.gz NKVBCXYQAHAPSR-UHFFFAOYSA-N 0 0 314.389 1.395 50 30 DDEARN C=C(Br)COC(=O)c1cccc(-n2cnnn2)c1 ZINC000060701798 184154491 /nfs/dbraw/zinc/15/44/91/184154491.db2.gz BDSKPKAJFPEEES-UHFFFAOYSA-N 0 0 309.123 1.728 50 30 DDEARN COc1ccnc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)n1 ZINC000065474084 184351509 /nfs/dbraw/zinc/35/15/09/184351509.db2.gz QGNZIUSXHCETAT-ZDUSSCGKSA-N 0 0 310.361 1.690 50 30 DDEARN CCN1C[C@@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O ZINC000065403830 184337354 /nfs/dbraw/zinc/33/73/54/184337354.db2.gz MOWLGZUBQZXJSY-NSHDSACASA-N 0 0 318.352 1.094 50 30 DDEARN C[C@H]1CN(C(=O)Cc2noc(C3(C#N)CCCC3)n2)CCO1 ZINC000095450939 221481174 /nfs/dbraw/zinc/48/11/74/221481174.db2.gz GBQBKTOMXMOLSM-NSHDSACASA-N 0 0 304.350 1.195 50 30 DDEARN C=CCNC(=O)CC[C@@H]1NC(=O)N([C@@H](C)c2ccccc2)C1=O ZINC000009485977 257263077 /nfs/dbraw/zinc/26/30/77/257263077.db2.gz WBGIYRGWVFTYSL-JSGCOSHPSA-N 0 0 315.373 1.750 50 30 DDEARN N#Cc1ccc(C(=O)Nc2cnc(N3CCOCC3)nc2)cc1 ZINC000065225016 134818971 /nfs/dbraw/zinc/81/89/71/134818971.db2.gz NSCWTKQCWDQAOK-UHFFFAOYSA-N 0 0 309.329 1.437 50 30 DDEARN Cc1nnc(SCC(=O)Nc2ccc(CC#N)cc2)n1N ZINC000001424670 406669765 /nfs/dbraw/zinc/66/97/65/406669765.db2.gz CDYCNLXJGZDJKD-UHFFFAOYSA-N 0 0 302.363 1.097 50 30 DDEARN C=CCSC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139282 406684453 /nfs/dbraw/zinc/68/44/53/406684453.db2.gz TWYKPIVXXKBIHO-RRFJBIMHSA-N 0 0 320.458 1.548 50 30 biogenic DDEARN Nc1nnnn1/N=C/c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000000316499 406639543 /nfs/dbraw/zinc/63/95/43/406639543.db2.gz PWTTYQKDBVCNDK-OMCISZLKSA-N 0 0 310.273 1.068 50 30 DDEARN C=C(Br)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O ZINC000069599981 406743451 /nfs/dbraw/zinc/74/34/51/406743451.db2.gz JGSBBXLNTGFUSX-UHFFFAOYSA-N 0 0 323.146 1.886 50 30 DDEARN N#Cc1cccc(COC(=O)c2ccccc2-n2cnnn2)c1 ZINC000007814870 406770504 /nfs/dbraw/zinc/77/05/04/406770504.db2.gz ALKPHTIGOQRMAS-UHFFFAOYSA-N 0 0 305.297 1.891 50 30 DDEARN COC[C@@H](C)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000069843461 406778830 /nfs/dbraw/zinc/77/88/30/406778830.db2.gz CVWBQYXWAOHWJE-CYBMUJFWSA-N 0 0 302.378 1.743 50 30 DDEARN CN1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000008991174 406800934 /nfs/dbraw/zinc/80/09/34/406800934.db2.gz AIFLFAXCGLFJEE-FEXCLKTESA-N 0 0 316.448 1.294 50 30 DDEARN C/C(C[C@H]1C[C@H](COCCC(C)C)OC1=O)=N\NC(N)=S ZINC000008755195 406795985 /nfs/dbraw/zinc/79/59/85/406795985.db2.gz DHJWXOMBAMDTBA-AWOYWQDDSA-N 0 0 315.439 1.580 50 30 DDEARN Cn1ccnc1CN1CCCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000069951567 406796941 /nfs/dbraw/zinc/79/69/41/406796941.db2.gz YDPRGZYBBTVNGE-UHFFFAOYSA-N 0 0 323.400 1.640 50 30 DDEARN CNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)o2)nc1C#N ZINC000071287090 406837798 /nfs/dbraw/zinc/83/77/98/406837798.db2.gz LSRITIHJVIILRX-UHFFFAOYSA-N 0 0 322.346 1.632 50 30 DDEARN C[C@@H](C#N)CN(C)[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1 ZINC000071824944 406847539 /nfs/dbraw/zinc/84/75/39/406847539.db2.gz FHQYUDWGYMEQOF-HOTGVXAUSA-N 0 0 314.433 1.815 50 30 DDEARN C=CCNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C ZINC000012933304 406854807 /nfs/dbraw/zinc/85/48/07/406854807.db2.gz LUDXRSXAGCINHO-ZDUSSCGKSA-N 0 0 321.402 1.052 50 30 DDEARN COc1ccc([C@H](NC(=O)Cn2cnc(C#N)n2)C(C)C)cc1 ZINC000014144447 406872066 /nfs/dbraw/zinc/87/20/66/406872066.db2.gz RQBBUICJAACSKP-MRXNPFEDSA-N 0 0 313.361 1.672 50 30 DDEARN CCOC(=O)[C@H](C)OC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000072305089 406880992 /nfs/dbraw/zinc/88/09/92/406880992.db2.gz AAHJOIJSMJIGSW-NSHDSACASA-N 0 0 320.345 1.291 50 30 DDEARN O=C1CCCC2=Nc3nnnn3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000018195735 406885039 /nfs/dbraw/zinc/88/50/39/406885039.db2.gz NYOVLIUMZWLABV-CYBMUJFWSA-N 0 0 312.289 1.603 50 30 DDEARN Cc1ccn2c(c1)nc(Cn1nc(C)c(C)c(C#N)c1=O)cc2=O ZINC000031756505 406942637 /nfs/dbraw/zinc/94/26/37/406942637.db2.gz JEPQPCOHVXILIK-UHFFFAOYSA-N 0 0 321.340 1.096 50 30 DDEARN COc1ccc(S(=O)(=O)N2CCC(C#N)CC2)cc1OC ZINC000032214625 406946014 /nfs/dbraw/zinc/94/60/14/406946014.db2.gz NSUZTOGOGFMYBE-UHFFFAOYSA-N 0 0 310.375 1.628 50 30 DDEARN C/N=C1\S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1C ZINC000033295160 406960970 /nfs/dbraw/zinc/96/09/70/406960970.db2.gz VISXSUREQUFGII-JVNXOUAHSA-N 0 0 321.314 1.855 50 30 DDEARN C#CCOc1cc(F)ccc1NCC(=O)Nc1cc(C)nn1C ZINC000085278707 407097923 /nfs/dbraw/zinc/09/79/23/407097923.db2.gz CMIRBZCZSUYAQS-UHFFFAOYSA-N 0 0 316.336 1.930 50 30 DDEARN N#Cc1cccnc1N1CCC(C(=O)N2CCOCC2)CC1 ZINC000046229211 407059084 /nfs/dbraw/zinc/05/90/84/407059084.db2.gz SGJURRPRVFJNOP-UHFFFAOYSA-N 0 0 300.362 1.028 50 30 DDEARN CC(=O)N1CCN(CCNc2snc(Cl)c2C#N)CC1 ZINC000052129332 407147755 /nfs/dbraw/zinc/14/77/55/407147755.db2.gz ABGDAPIHIZCBRF-UHFFFAOYSA-N 0 0 313.814 1.244 50 30 DDEARN CCOCCNc1nc2ccccc2nc1[C@@H](C#N)C(=O)OC ZINC000052405577 407149672 /nfs/dbraw/zinc/14/96/72/407149672.db2.gz VRFFMCVEDNIGNU-LLVKDONJSA-N 0 0 314.345 1.858 50 30 DDEARN Cn1cc(C(=O)N2CCN([C@@H](C#N)C3CCCCC3)CC2)cn1 ZINC000054345324 407184002 /nfs/dbraw/zinc/18/40/02/407184002.db2.gz XDUSTRHIUQVAAV-INIZCTEOSA-N 0 0 315.421 1.650 50 30 DDEARN C=CCc1cccc2cc(C(=O)N3CCN(C)CC3)c(=O)oc21 ZINC000055180384 407196584 /nfs/dbraw/zinc/19/65/84/407196584.db2.gz CWYFYMCJMDKGCS-UHFFFAOYSA-N 0 0 312.369 1.909 50 30 DDEARN C=CCn1cc(CN2Cc3nc[nH]c3C[C@@H]2C(=O)OC)c(C)n1 ZINC000055211284 407198380 /nfs/dbraw/zinc/19/83/80/407198380.db2.gz JBVWUMSYQAIAEX-OAHLLOKOSA-N 0 0 315.377 1.201 50 30 DDEARN CC(C)[C@H](C#N)N1CCN(Cc2ncn(-c3ccccc3)n2)CC1 ZINC000095987420 407221241 /nfs/dbraw/zinc/22/12/41/407221241.db2.gz HQEKZESUSIGPSP-KRWDZBQOSA-N 0 0 324.432 1.933 50 30 DDEARN CCc1noc([C@H](C)N2CCN(c3ncccc3C#N)CC2)n1 ZINC000065609747 407245206 /nfs/dbraw/zinc/24/52/06/407245206.db2.gz SLDFSMJBLGGWFQ-LBPRGKRZSA-N 0 0 312.377 1.782 50 30 DDEARN Cc1cc(N2CCO[C@H](C)C2)nc(N2CCO[C@H](C)C2)c1C#N ZINC000096429106 407265245 /nfs/dbraw/zinc/26/52/45/407265245.db2.gz RFBQSOAHCBWCNW-ZIAGYGMSSA-N 0 0 316.405 1.712 50 30 DDEARN C=CCC[C@H](O)CN1CCN(Cc2ccc(C#N)cc2)C(=O)C1 ZINC000096473665 407270541 /nfs/dbraw/zinc/27/05/41/407270541.db2.gz SXFBNYBYBDRPIQ-KRWDZBQOSA-N 0 0 313.401 1.530 50 30 DDEARN CC(C)(C#N)NS(=O)(=O)c1cc(Cl)cc2c1OCC2 ZINC000096502814 407273074 /nfs/dbraw/zinc/27/30/74/407273074.db2.gz AYUVHABSFDGJOJ-UHFFFAOYSA-N 0 0 300.767 1.855 50 30 DDEARN COCc1ccccc1CNC(=O)Cn1cnc(C#N)c1C#N ZINC000126401535 407412475 /nfs/dbraw/zinc/41/24/75/407412475.db2.gz IXFAUXGMIPYKBN-UHFFFAOYSA-N 0 0 309.329 1.089 50 30 DDEARN C#CCOc1c(Cl)cc(C=NN2CC(=O)NC2=O)cc1OC ZINC000254799819 407466060 /nfs/dbraw/zinc/46/60/60/407466060.db2.gz MPQIHGNZOWZFMZ-UHFFFAOYSA-N 0 0 321.720 1.246 50 30 DDEARN NC(=NOCC(=O)N1CCC[C@@H]2CCCC[C@H]21)C1CCOCC1 ZINC000170651010 407466023 /nfs/dbraw/zinc/46/60/23/407466023.db2.gz ARWVVFGHUGKADF-DZGCQCFKSA-N 0 0 323.437 1.883 50 30 DDEARN COc1ccccc1C=NNC1=NS(=O)(=O)c2ccccc21 ZINC000252461867 408795717 /nfs/dbraw/zinc/79/57/17/408795717.db2.gz NSPFBFHZLALUNK-UHFFFAOYSA-N 0 0 315.354 1.768 50 30 DDEARN C#CCn1cc(CNC(=O)[C@@](C)(OC)c2ccccc2F)cn1 ZINC000408517509 418806702 /nfs/dbraw/zinc/80/67/02/418806702.db2.gz JVAZSQPLHCXGNF-KRWDZBQOSA-N 0 0 315.348 1.833 50 30 DDEARN CCC(=O)NCc1cc2n(n1)CCN(Cc1c[nH]c(C#N)c1)C2 ZINC000426406326 419460025 /nfs/dbraw/zinc/46/00/25/419460025.db2.gz RGHKFFGHTQKZQS-UHFFFAOYSA-N 0 0 312.377 1.125 50 30 DDEARN C=CCN1C(=S)N(c2ccc(C)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000004192107 277856862 /nfs/dbraw/zinc/85/68/62/277856862.db2.gz 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/nfs/dbraw/zinc/87/69/09/519876909.db2.gz UMNJTPWHORNGTK-MRXNPFEDSA-N 0 0 300.406 1.395 50 30 DDEARN COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2nc[nH]n2)CC1=O ZINC000026263001 523818676 /nfs/dbraw/zinc/81/86/76/523818676.db2.gz REWALQRHGJXQTL-JTQLQIEISA-N 0 0 315.333 1.763 50 30 DDEARN C[C@H](O)CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1 ZINC000058331730 525746417 /nfs/dbraw/zinc/74/64/17/525746417.db2.gz IJILVAKQQSQPGO-AWEZNQCLSA-N 0 0 301.390 1.826 50 30 DDEARN N#CCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)C1CC1 ZINC000058377522 526468829 /nfs/dbraw/zinc/46/88/29/526468829.db2.gz ZZNZOJJUGCNPIW-UHFFFAOYSA-N 0 0 310.357 1.760 50 30 DDEARN N#C[C@H](C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccccn1 ZINC000049456376 526507958 /nfs/dbraw/zinc/50/79/58/526507958.db2.gz FFYNCTWNHALECI-OCCSQVGLSA-N 0 0 309.325 1.900 50 30 DDEARN Cc1noc([C@H](C)N2CCN(C[C@@H](C#N)CCC#N)CC2)n1 ZINC000069871989 526659767 /nfs/dbraw/zinc/65/97/67/526659767.db2.gz GZDZACWPGZYSKW-GXTWGEPZSA-N 0 0 302.382 1.500 50 30 DDEARN 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C[C@@H](C#N)On1c(S[C@@H](C)C#N)nc2ccccc2c1=O ZINC000000529562 406653381 /nfs/dbraw/zinc/65/33/81/406653381.db2.gz AEMHDWSJCHFJSF-UWVGGRQHSA-N 0 0 300.343 1.741 50 30 DDEARN COc1cc(C=NNc2nc(O)cs2)cc(OC)c1OC ZINC000001043738 406662068 /nfs/dbraw/zinc/66/20/68/406662068.db2.gz FTTJVOUPARAIBB-MKMNVTDBSA-N 0 0 309.347 1.265 50 30 DDEARN C=CCNC(=O)CN(c1ccccc1OCC)S(C)(=O)=O ZINC000002064776 406679775 /nfs/dbraw/zinc/67/97/75/406679775.db2.gz TZTUPTQSIHRCES-UHFFFAOYSA-N 0 0 312.391 1.154 50 30 DDEARN C#Cc1cccc(N(CC(=O)NC(N)=O)Cc2cccs2)c1 ZINC000069533553 406731810 /nfs/dbraw/zinc/73/18/10/406731810.db2.gz KEMNTCFWPHWPEB-UHFFFAOYSA-N 0 0 313.382 1.931 50 30 DDEARN CC[C@@]1(C)NC(=O)N(N=Cc2ccc(N(C)CCO)cc2)C1=O ZINC000006387922 406739255 /nfs/dbraw/zinc/73/92/55/406739255.db2.gz CMJVMCFYNGZGGN-MRXNPFEDSA-N 0 0 318.377 1.170 50 30 DDEARN CCN(CC)c1ccc(C(=O)OCC(=O)NCCC#N)cc1 ZINC000007109114 406750938 /nfs/dbraw/zinc/75/09/38/406750938.db2.gz GRHDFRULAHLGSU-UHFFFAOYSA-N 0 0 303.362 1.719 50 30 DDEARN 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C=C(C)CN(CC)S(=O)(=O)c1cccc(-c2nnnn2C)c1 ZINC000096427612 407264831 /nfs/dbraw/zinc/26/48/31/407264831.db2.gz CMVKVGBDMFJARK-UHFFFAOYSA-N 0 0 321.406 1.464 50 30 DDEARN COCCN(CCC#N)C(=O)c1cc(=O)[nH]c2cc(F)ccc21 ZINC000096449583 407268126 /nfs/dbraw/zinc/26/81/26/407268126.db2.gz CSCVGJDXWQOZOD-UHFFFAOYSA-N 0 0 317.320 1.669 50 30 DDEARN CCOc1cccc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)n1 ZINC000096501834 407273523 /nfs/dbraw/zinc/27/35/23/407273523.db2.gz JEZJKSFUYZZZAI-UHFFFAOYSA-N 0 0 300.274 1.470 50 30 DDEARN N#Cc1ccc(S(=O)(=O)NCC2(O)CCC2)c(Cl)c1 ZINC000096500066 407273597 /nfs/dbraw/zinc/27/35/97/407273597.db2.gz OQCPCUXEZNFFBM-UHFFFAOYSA-N 0 0 300.767 1.405 50 30 DDEARN Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1 ZINC000225425678 407585383 /nfs/dbraw/zinc/58/53/83/407585383.db2.gz VKDSOZVEPRAYNP-OAHLLOKOSA-N 0 0 308.341 1.950 50 30 DDEARN N#Cc1ccc(S(=O)(=O)N2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000230113929 407681766 /nfs/dbraw/zinc/68/17/66/407681766.db2.gz TYCNWUVDVNXRRG-CABCVRRESA-N 0 0 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Cc1ccc(C(N)=O)cc1NCC(=O)N[C@](C)(C#N)C(C)C ZINC000058251230 184095318 /nfs/dbraw/zinc/09/53/18/184095318.db2.gz VPFNUSUOAGJYRY-MRXNPFEDSA-N 0 0 302.378 1.560 50 30 DDEARN C[C@@H]1CCCC[C@H]1NC(=O)NCCCc1[nH]nc(N)c1C#N ZINC000065393197 184333754 /nfs/dbraw/zinc/33/37/54/184333754.db2.gz OGSRXWLGMQHFFJ-ZYHUDNBSSA-N 0 0 304.398 1.674 50 30 DDEARN C=CCNC(=O)c1cnn(-c2ccc(-c3nc(C)no3)cn2)c1C ZINC000065251374 184318778 /nfs/dbraw/zinc/31/87/78/184318778.db2.gz XFKJPPMBZWXTSX-UHFFFAOYSA-N 0 0 324.344 1.850 50 30 DDEARN C=CCN(CC=C)C(=O)CNc1cccc(C)c1C(=O)NC ZINC000065479508 184352463 /nfs/dbraw/zinc/35/24/63/184352463.db2.gz NLMHWLDRHXFPCZ-UHFFFAOYSA-N 0 0 301.390 1.967 50 30 DDEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000017124511 285004365 /nfs/dbraw/zinc/00/43/65/285004365.db2.gz ULMQEVRUPNQZKA-ZDUSSCGKSA-N 0 0 320.301 1.526 50 30 DDEARN C#CC[C@H](O)CNC(=O)Cc1c[nH]c2cccc(OCC)c12 ZINC000521394307 257241484 /nfs/dbraw/zinc/24/14/84/257241484.db2.gz 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ZINC000003241862 406716639 /nfs/dbraw/zinc/71/66/39/406716639.db2.gz SERGJZATHGGFAR-UHFFFAOYSA-N 0 0 302.363 1.249 50 30 DDEARN Cc1nn(C[C@@H](O)COc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-] ZINC000008706020 406793508 /nfs/dbraw/zinc/79/35/08/406793508.db2.gz JSOUFUAQRXQWJX-CYBMUJFWSA-N 0 0 316.317 1.720 50 30 DDEARN CCCN1CN=C(Nc2nc(C)c3cccc(OC)c3n2)NC1 ZINC000008997446 406800820 /nfs/dbraw/zinc/80/08/20/406800820.db2.gz WYZZUUYSNLXTJH-UHFFFAOYSA-N 0 0 314.393 1.754 50 30 DDEARN N#CC1(NC(=O)CN2CCCC[C@H]2Cn2cccn2)CCCC1 ZINC000070021813 406803162 /nfs/dbraw/zinc/80/31/62/406803162.db2.gz YFCZMYGTYXMYAG-HNNXBMFYSA-N 0 0 315.421 1.690 50 30 DDEARN CN(Cc1ccc(Cl)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000009690057 406814088 /nfs/dbraw/zinc/81/40/88/406814088.db2.gz ILZFTTYCLMOHHE-UHFFFAOYSA-N 0 0 318.764 1.245 50 30 DDEARN CCOC(=O)CCC(=O)Nc1nnc(-c2cccc(C#N)c2)o1 ZINC000070719407 406823460 /nfs/dbraw/zinc/82/34/60/406823460.db2.gz HEBRWIPRFTZOCJ-UHFFFAOYSA-N 0 0 314.301 1.890 50 30 DDEARN CS(=O)(=O)NC[C@@H]1CCCN(c2cccc(F)c2C#N)C1 ZINC000071186375 406833068 /nfs/dbraw/zinc/83/30/68/406833068.db2.gz FTOVXHTXVFVWHP-NSHDSACASA-N 0 0 311.382 1.463 50 30 DDEARN C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)NCc1cccs1 ZINC000012534091 406847136 /nfs/dbraw/zinc/84/71/36/406847136.db2.gz ZUEYRFLDVPHZGB-MRVPVSSYSA-N 0 0 319.415 1.789 50 30 DDEARN N#Cc1ccnc(N2CCN(C(=O)[C@H]3C[C@H]3c3ccco3)CC2)c1 ZINC000071835225 406849791 /nfs/dbraw/zinc/84/97/91/406849791.db2.gz OHVIOLKACGMQOV-CABCVRRESA-N 0 0 322.368 1.999 50 30 DDEARN CCOC(=O)[C@@H]1CSCCN1C(=O)c1cccc(C#N)c1 ZINC000012800117 406852086 /nfs/dbraw/zinc/85/20/86/406852086.db2.gz KUZVGECBBGRWOZ-ZDUSSCGKSA-N 0 0 304.371 1.679 50 30 DDEARN C=CCNC(=O)CN1CCN(C(=O)Nc2cccc(C)c2)CC1 ZINC000035269327 406970893 /nfs/dbraw/zinc/97/08/93/406970893.db2.gz YKUMEDWCEZNPHU-UHFFFAOYSA-N 0 0 316.405 1.447 50 30 DDEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000048343714 407095857 /nfs/dbraw/zinc/09/58/57/407095857.db2.gz ANHJDMKHAHUQLX-CYBMUJFWSA-N 0 0 316.361 1.251 50 30 DDEARN N#Cc1ccc(F)c(CN2CCC(N3CCNC3=O)CC2)c1 ZINC000052215696 407149210 /nfs/dbraw/zinc/14/92/10/407149210.db2.gz PBAGPZBSTKUOLI-UHFFFAOYSA-N 0 0 302.353 1.687 50 30 DDEARN CCOCCNc1nc2ccccc2nc1[C@H](C#N)C(=O)OC ZINC000052405578 407149651 /nfs/dbraw/zinc/14/96/51/407149651.db2.gz VRFFMCVEDNIGNU-NSHDSACASA-N 0 0 314.345 1.858 50 30 DDEARN C[C@@H](NC(=O)NCCCc1[nH]nc(N)c1C#N)c1ccncc1 ZINC000089910312 407157772 /nfs/dbraw/zinc/15/77/72/407157772.db2.gz OADPWQOWXLMDSF-SNVBAGLBSA-N 0 0 313.365 1.252 50 30 DDEARN Cc1cc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)on1 ZINC000053354957 407167119 /nfs/dbraw/zinc/16/71/19/407167119.db2.gz VADWRYWPMDGNBX-UHFFFAOYSA-N 0 0 302.378 1.711 50 30 DDEARN CN(C)S(=O)(=O)c1cccc(C(=O)/C=C\c2cnn(C)c2)c1 ZINC000096307372 407259125 /nfs/dbraw/zinc/25/91/25/407259125.db2.gz XZURRTNHGFYQEH-FPLPWBNLSA-N 0 0 319.386 1.567 50 30 DDEARN CN(CC(=O)N[C@@](C)(C#N)C1CC1)C[C@H](O)c1ccc(F)cc1 ZINC000096408992 407260959 /nfs/dbraw/zinc/26/09/59/407260959.db2.gz 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C[C@H](CC#N)N(C)C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O ZINC000107047763 298272821 /nfs/dbraw/zinc/27/28/21/298272821.db2.gz BZCOWGUBCPODNL-HWWQOWPSSA-N 0 0 320.393 1.248 50 30 DDEARN Cc1ccn(CC(=O)NCC2(c3ccccc3)CC2)c(=O)c1C#N ZINC000163796007 337383503 /nfs/dbraw/zinc/38/35/03/337383503.db2.gz XRBRFXFHYBVDLS-UHFFFAOYSA-N 0 0 321.380 1.876 50 30 DDEARN O=C(NCCc1nnc2n1CCCCC2)NC[C@@H]1CCSC1 ZINC000328587717 484419106 /nfs/dbraw/zinc/41/91/06/484419106.db2.gz GCYWTLWCQSEEFR-LBPRGKRZSA-N 0 0 323.466 1.804 50 30 DDEARN C=C(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=C)C ZINC000000380568 518625454 /nfs/dbraw/zinc/62/54/54/518625454.db2.gz YBQDLFXXABTNMK-UHFFFAOYSA-N 0 0 320.418 1.678 50 30 DDEARN C=CCN(CC1CCCCC1)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000069842554 518760953 /nfs/dbraw/zinc/76/09/53/518760953.db2.gz COEMIFWLSDPLJE-AWEZNQCLSA-N 0 0 314.451 1.951 50 30 DDEARN C=CCNC(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 ZINC000032092598 518946862 /nfs/dbraw/zinc/94/68/62/518946862.db2.gz IZZDDLGTJGSSBY-UHFFFAOYSA-N 0 0 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ZINC000169755161 539226804 /nfs/dbraw/zinc/22/68/04/539226804.db2.gz KMHMNYRORSXERX-UHFFFAOYSA-N 0 0 320.370 1.821 50 30 DDEARN CN(CC1(O)CCCC1)S(=O)(=O)Cc1cccc(C#N)c1 ZINC000095448570 185368040 /nfs/dbraw/zinc/36/80/40/185368040.db2.gz XTBCHLMTRYQVDA-UHFFFAOYSA-N 0 0 308.403 1.625 50 30 DDEARN N#Cc1c(NC(=O)CCc2cncc(F)c2)nc2n1CCS2 ZINC000097102173 185410029 /nfs/dbraw/zinc/41/00/29/185410029.db2.gz ZFZQMGVHTXOPMF-UHFFFAOYSA-N 0 0 317.349 1.966 50 30 DDEARN N#Cc1ccc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cc1 ZINC000225800623 201748684 /nfs/dbraw/zinc/74/86/84/201748684.db2.gz KAKWZAMPYIGMHF-CQSZACIVSA-N 0 0 319.324 1.513 50 30 DDEARN N#CCCN(CC(=O)NC[C@H]1COc2ccccc2O1)C1CC1 ZINC000072273187 191095759 /nfs/dbraw/zinc/09/57/59/191095759.db2.gz ZZVXUZLNJGMOES-AWEZNQCLSA-N 0 0 315.373 1.321 50 30 DDEARN CC#CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000225657614 186287051 /nfs/dbraw/zinc/28/70/51/186287051.db2.gz NIDXLWPHTWVLOR-UHFFFAOYSA-N 0 0 321.807 1.045 50 30 DDEARN C=CCn1c(SCCCCC)nc2c1c(=O)n(C)c(=O)n2C ZINC000002072308 180909249 /nfs/dbraw/zinc/90/92/49/180909249.db2.gz USVXNYOHOSJOOJ-UHFFFAOYSA-N 0 0 322.434 1.902 50 30 DDEARN C#CCN1CCC[C@H]1C(=O)NCc1noc(-c2ccsc2)n1 ZINC000075607001 353371556 /nfs/dbraw/zinc/37/15/56/353371556.db2.gz ZCXUHAGCJPDGQR-LBPRGKRZSA-N 0 0 316.386 1.512 50 30 DDEARN Cc1nc(CN(C)[C@@H]2CCN(C[C@H](C#N)CCC#N)C2)no1 ZINC000078899615 353539274 /nfs/dbraw/zinc/53/92/74/353539274.db2.gz GVOKZNKGZQWHCX-UONOGXRCSA-N 0 0 302.382 1.328 50 30 DDEARN N#Cc1ccc(NC(=O)CSc2nc(N)n[nH]2)cc1Cl ZINC000003344048 181009057 /nfs/dbraw/zinc/00/90/57/181009057.db2.gz OITNZZRDCGMZED-UHFFFAOYSA-N 0 0 308.754 1.643 50 30 DDEARN Cc1cc(C)n2nc(C(=O)OCc3ccccc3C#N)nc2n1 ZINC000003542230 181031827 /nfs/dbraw/zinc/03/18/27/181031827.db2.gz PGLYRBUPBPZIOB-UHFFFAOYSA-N 0 0 307.313 1.970 50 30 DDEARN Cc1nn(C)c(NN=C2c3ccccc3NC2=O)c1[N+](=O)[O-] ZINC000003909240 181057470 /nfs/dbraw/zinc/05/74/70/181057470.db2.gz CAXOKSKAGLXTKO-UHFFFAOYSA-N 0 0 300.278 1.405 50 30 DDEARN C=CCN1CC2=C(C1=O)[C@@H](c1ccc(OC)cc1)NC(=O)N2C ZINC000004144241 181078783 /nfs/dbraw/zinc/07/87/83/181078783.db2.gz ACVNWPGRZSLGRC-OAHLLOKOSA-N 0 0 313.357 1.674 50 30 DDEARN CC#CCNS(=O)(=O)c1ccc(Br)cc1F ZINC000162084986 354245181 /nfs/dbraw/zinc/24/51/81/354245181.db2.gz AKGLWRYYFNYNOX-UHFFFAOYSA-N 0 0 306.156 1.890 50 30 DDEARN CC(=O)Nc1ccc(OCC(=O)N[C@@](C)(C#N)C2CC2)cc1 ZINC000004349846 181101367 /nfs/dbraw/zinc/10/13/67/181101367.db2.gz IQFQSOGULRBYSX-INIZCTEOSA-N 0 0 301.346 1.832 50 30 DDEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccncc2)C1=O ZINC000004543419 181122518 /nfs/dbraw/zinc/12/25/18/181122518.db2.gz HMLPDAQTQDWRKF-GOSISDBHSA-N 0 0 306.321 1.522 50 30 DDEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccc2c(c1)OCO2 ZINC000004583631 181127517 /nfs/dbraw/zinc/12/75/17/181127517.db2.gz JYVVKNJDTGSMJS-UHFFFAOYSA-N 0 0 323.308 1.542 50 30 DDEARN Cc1c([N+](=O)[O-])c(N=NCc2ccc([N+](=O)[O-])cc2)nn1C ZINC000004765446 181149667 /nfs/dbraw/zinc/14/96/67/181149667.db2.gz ITCPGBRKJXBRSA-NTUHNPAUSA-N 0 0 304.266 1.991 50 30 DDEARN COc1ccc(C(=O)/C(Cl)=C/C(=O)N2CCOCC2)cc1 ZINC000005670372 181270010 /nfs/dbraw/zinc/27/00/10/181270010.db2.gz RUHPAWWOECXXAT-RAXLEYEMSA-N 0 0 309.749 1.859 50 30 DDEARN CCOC(=O)C(C(=O)OCC)C1=CC(=O)C(=O)c2ccccc21 ZINC000005807803 181285447 /nfs/dbraw/zinc/28/54/47/181285447.db2.gz MHSHXKLBQAJAKU-UHFFFAOYSA-N 0 0 316.309 1.578 50 30 DDEARN C#CCN(C[C@@H]1CCCO1)C(=O)Nc1ccn(CCOC)n1 ZINC000089420289 192785436 /nfs/dbraw/zinc/78/54/36/192785436.db2.gz BUXNNLAWGVZXNW-ZDUSSCGKSA-N 0 0 306.366 1.176 50 30 DDEARN COC(=O)N[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003076311 291205357 /nfs/dbraw/zinc/20/53/57/291205357.db2.gz BVMWPTOXORUIIK-VKHMYHEASA-N 0 0 305.121 1.832 50 30 DDEARN O=S1(=O)C[C@@H]2NC(=S)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000334158084 223227157 /nfs/dbraw/zinc/22/71/57/223227157.db2.gz NIIXZLNVWFPFEL-WDEREUQCSA-P 0 0 317.843 1.753 50 30 DDEARN Cc1ccc(N(C)S(=O)(=O)c2cc(C#N)ccc2C)nn1 ZINC000194976910 201320654 /nfs/dbraw/zinc/32/06/54/201320654.db2.gz 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/nfs/dbraw/zinc/09/96/77/182099677.db2.gz CCLBGTINCLBALH-UHFFFAOYSA-N 0 0 311.374 1.868 50 30 DDEARN COc1cccc(OC)c1C(=O)Nc1c(C#N)c(C)nn1C ZINC000020294250 182203974 /nfs/dbraw/zinc/20/39/74/182203974.db2.gz BMYURQDFPUTOED-UHFFFAOYSA-N 0 0 300.318 1.870 50 30 DDEARN CCS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C#N)C2)cc1 ZINC000020295072 182204091 /nfs/dbraw/zinc/20/40/91/182204091.db2.gz LAVRBKDYJZSYQM-LBPRGKRZSA-N 0 0 321.402 1.824 50 30 DDEARN C=CCn1c(=S)[nH]c(=O)c2c1NCN(C[C@H]1CCCO1)C2 ZINC000020567692 182233461 /nfs/dbraw/zinc/23/34/61/182233461.db2.gz DDBWUOAUUJKZIO-SNVBAGLBSA-N 0 0 308.407 1.456 50 30 DDEARN COC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N ZINC000020840726 182248524 /nfs/dbraw/zinc/24/85/24/182248524.db2.gz ILJNNAJYEQHOGA-UHFFFAOYSA-N 0 0 314.326 1.932 50 30 DDEARN C[C@@H](C(=O)NC1CC1)N1CCN(Cc2ccccc2C#N)CC1 ZINC000022591118 182327379 /nfs/dbraw/zinc/32/73/79/182327379.db2.gz MZCDXNZKIIVIPL-AWEZNQCLSA-N 0 0 312.417 1.343 50 30 DDEARN N#Cc1ccc(CN2CCN(C(=O)N3CCOCC3)CC2)cc1 ZINC000024251261 182377819 /nfs/dbraw/zinc/37/78/19/182377819.db2.gz PPJFVDDIBIHAIP-UHFFFAOYSA-N 0 0 314.389 1.128 50 30 DDEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)[nH]c2C)c1 ZINC000040050583 183030164 /nfs/dbraw/zinc/03/01/64/183030164.db2.gz RTCBCWTYTAADKN-UHFFFAOYSA-N 0 0 313.313 1.334 50 30 DDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1CCCOC1 ZINC000055922830 184000743 /nfs/dbraw/zinc/00/07/43/184000743.db2.gz KFHRBSBAAJLCKI-ZDUSSCGKSA-N 0 0 317.389 1.339 50 30 DDEARN CCN(C[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(C#N)cc1 ZINC000058391856 184111035 /nfs/dbraw/zinc/11/10/35/184111035.db2.gz KYOHYHHEWQWNLQ-LLVKDONJSA-N 0 0 310.375 1.378 50 30 DDEARN Cc1nc(NC(=O)Cn2cccnc2=O)sc1SCC#N ZINC000058413727 184114931 /nfs/dbraw/zinc/11/49/31/184114931.db2.gz OJESFYSUZMWESO-UHFFFAOYSA-N 0 0 321.387 1.263 50 30 DDEARN COc1ccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1 ZINC000058480010 184120001 /nfs/dbraw/zinc/12/00/01/184120001.db2.gz IPCBLABCVDBYCB-BPLDGKMQSA-N 0 0 312.329 1.130 50 30 DDEARN Cc1c(C#N)cccc1NC(=O)N1CCN2CCOC[C@H]2C1 ZINC000241124365 256602647 /nfs/dbraw/zinc/60/26/47/256602647.db2.gz JHQUXLMHJOCZBQ-CQSZACIVSA-N 0 0 300.362 1.415 50 30 DDEARN C=C(C)CN(CC)C(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O ZINC000030343105 257262334 /nfs/dbraw/zinc/26/23/34/257262334.db2.gz QFPBDJJHJBHQDI-INIZCTEOSA-N 0 0 319.361 1.471 50 30 DDEARN COc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000000288484 406635779 /nfs/dbraw/zinc/63/57/79/406635779.db2.gz JTTYFZDJLZNVDJ-CXUHLZMHSA-N 0 0 306.343 1.799 50 30 DDEARN CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C ZINC000000099247 406620936 /nfs/dbraw/zinc/62/09/36/406620936.db2.gz INLXNRAUZIOQGU-UHFFFAOYSA-N 0 0 301.277 1.728 50 30 DDEARN COc1ccc2c(c1)/C(=N/N1C(=O)c3ccccc3C1=O)C(=O)N2 ZINC000000450649 406648503 /nfs/dbraw/zinc/64/85/03/406648503.db2.gz ZJPZYRZFXBVEHQ-UHFFFAOYSA-N 0 0 321.292 1.648 50 30 DDEARN C=CCn1c(SCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C ZINC000000508349 406653450 /nfs/dbraw/zinc/65/34/50/406653450.db2.gz ABOLGHBFPDETBC-UHFFFAOYSA-N 0 0 322.434 1.758 50 30 DDEARN C=CCn1c(SCCCC)nc2c1c(=O)n(C)c(=O)n2C ZINC000002072306 406679899 /nfs/dbraw/zinc/67/98/99/406679899.db2.gz SVRUNOJAOMVGKG-UHFFFAOYSA-N 0 0 308.407 1.512 50 30 DDEARN N#Cc1ccc(OCCN2CCO[C@@H](Cn3cccn3)C2)cc1 ZINC000069392233 406705164 /nfs/dbraw/zinc/70/51/64/406705164.db2.gz BWMSGUGJJJXJRF-QGZVFWFLSA-N 0 0 312.373 1.535 50 30 DDEARN C=C(C)Cn1c(S[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000000266806 406637525 /nfs/dbraw/zinc/63/75/25/406637525.db2.gz XWMOLEJTUOHXPX-VIFPVBQESA-N 0 0 308.407 1.890 50 30 DDEARN N#Cc1cnn(C(=O)c2cc(F)ccc2Br)c1N ZINC000069383159 406702976 /nfs/dbraw/zinc/70/29/76/406702976.db2.gz ZICLCMYCGNJFDD-UHFFFAOYSA-N 0 0 309.098 1.927 50 30 DDEARN Cc1ccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1C ZINC000007004913 406747129 /nfs/dbraw/zinc/74/71/29/406747129.db2.gz ITXYDFQLGMOFQG-UHFFFAOYSA-N 0 0 310.357 1.987 50 30 DDEARN Cc1cc(C(=O)N[C@@H](C#N)[C@H]2CCOC2)nn1-c1ccccc1 ZINC000069451882 406714244 /nfs/dbraw/zinc/71/42/44/406714244.db2.gz 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ZINC000012923918 181812357 /nfs/dbraw/zinc/81/23/57/181812357.db2.gz WXPPGQASFZFEFJ-DOMZBBRYSA-N 0 0 301.371 1.951 50 30 DDEARN C=CCc1c(C)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O ZINC000018149004 182095106 /nfs/dbraw/zinc/09/51/06/182095106.db2.gz YWCBXLAFZIZEJD-UHFFFAOYSA-N 0 0 311.389 1.528 50 30 DDEARN N#Cc1cccc(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000024151368 182375634 /nfs/dbraw/zinc/37/56/34/182375634.db2.gz FUKYCISYTYPICS-OAHLLOKOSA-N 0 0 311.297 1.930 50 30 DDEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000040494366 183080825 /nfs/dbraw/zinc/08/08/25/183080825.db2.gz CCWIWVPPVSPXTC-BETUJISGSA-N 0 0 318.421 1.982 50 30 DDEARN CCc1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1 ZINC000040543278 183099031 /nfs/dbraw/zinc/09/90/31/183099031.db2.gz CVGGACICNDVMCU-UHFFFAOYSA-N 0 0 302.359 1.284 50 30 DDEARN COC(=O)[C@@H](c1ccccc1Cl)N1CCN(CC#N)CC1 ZINC000043612015 183375381 /nfs/dbraw/zinc/37/53/81/183375381.db2.gz UJMTZPHFKRKTIJ-CQSZACIVSA-N 0 0 307.781 1.695 50 30 DDEARN C=CCOc1ccccc1CN(CC)C(=O)C1(C(N)=O)CC1 ZINC000055383576 183983693 /nfs/dbraw/zinc/98/36/93/183983693.db2.gz QJAWOONFMBGTKW-UHFFFAOYSA-N 0 0 302.374 1.865 50 30 DDEARN CC(=O)N[C@H](CC(=O)N=C1NCC(=O)N1)c1ccc(Cl)cc1 ZINC000058161340 184082780 /nfs/dbraw/zinc/08/27/80/184082780.db2.gz CSASAOVPCYGWFT-LLVKDONJSA-N 0 0 322.752 1.350 50 30 DDEARN C[C@H]1CCC[C@H](NC(=O)NCCCc2[nH]nc(N)c2C#N)C1 ZINC000065611302 184373002 /nfs/dbraw/zinc/37/30/02/184373002.db2.gz OUMPAYIOOTYZBW-QWRGUYRKSA-N 0 0 304.398 1.674 50 30 DDEARN C[C@H](Cn1ccc2nc(O)c(C#N)cc2c1=O)Oc1cccnc1 ZINC000067605235 184474704 /nfs/dbraw/zinc/47/47/04/184474704.db2.gz MWJJJUWVUDGAPF-LLVKDONJSA-N 0 0 322.324 1.836 50 30 DDEARN Cc1nnc2n1CCN(C(=O)[C@H](C)Oc1cccc(C#N)c1)C2 ZINC000069451840 184515565 /nfs/dbraw/zinc/51/55/65/184515565.db2.gz QLHHJGTUBOWEHY-NSHDSACASA-N 0 0 311.345 1.268 50 30 DDEARN N#C[C@H](NC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O ZINC000096012147 256552879 /nfs/dbraw/zinc/55/28/79/256552879.db2.gz CYDAFXISZREGHH-VIFPVBQESA-N 0 0 304.306 1.056 50 30 DDEARN CC[C@H]1CN(C(=O)CCc2c(C)nn(CCC#N)c2C)CCO1 ZINC000030850254 221453194 /nfs/dbraw/zinc/45/31/94/221453194.db2.gz NBAIBLZJCGENRS-HNNXBMFYSA-N 0 0 318.421 1.984 50 30 DDEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003535085 221449166 /nfs/dbraw/zinc/44/91/66/221449166.db2.gz DIZLIZIIAILYSC-HNNXBMFYSA-N 0 0 319.317 1.806 50 30 DDEARN CCOC(=O)[C@@H](C)C(CCC#N)(C(=O)OCC)C(=O)OCC ZINC000001699076 285835124 /nfs/dbraw/zinc/83/51/24/285835124.db2.gz SIMLAXQBSRSEKJ-LLVKDONJSA-N 0 0 313.350 1.602 50 30 DDEARN COc1cc([C@H]2NC(=S)NC3=C2C(=O)CCC3)ccc1O ZINC000005670179 286248281 /nfs/dbraw/zinc/24/82/81/286248281.db2.gz PMZFWGVYMIBDQK-CQSZACIVSA-N 0 0 304.371 1.927 50 30 DDEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccnc1 ZINC000000043709 406614984 /nfs/dbraw/zinc/61/49/84/406614984.db2.gz BHKKJCDYVINSOH-ZDUSSCGKSA-N 0 0 314.341 1.936 50 30 DDEARN CC1(C)CC2=C(C(=O)C1)[C@@]1(O)C(=O)c3ccccc3[C@@]1(O)O2 ZINC000000518711 406653692 /nfs/dbraw/zinc/65/36/92/406653692.db2.gz XTAJCEXGQZCDRE-IAGOWNOFSA-N 0 0 300.310 1.433 50 30 biogenic DDEARN C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=C)C ZINC000002388429 406687529 /nfs/dbraw/zinc/68/75/29/406687529.db2.gz CQDXTKVNUNIORP-UHFFFAOYSA-N 0 0 306.391 1.288 50 30 DDEARN N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000000358141 406643305 /nfs/dbraw/zinc/64/33/05/406643305.db2.gz WYXJIZQQZBKFTN-UHFFFAOYSA-N 0 0 303.347 1.286 50 30 DDEARN N#C[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(Cl)c(Cl)c1 ZINC000068456912 406644754 /nfs/dbraw/zinc/64/47/54/406644754.db2.gz JANQXPUKIZJTRA-QWRGUYRKSA-N 0 0 312.156 1.953 50 30 DDEARN C=CCN(CC=C)C(=O)CN1C(=O)NC2(CCSCC2)C1=O ZINC000069586058 406739952 /nfs/dbraw/zinc/73/99/52/406739952.db2.gz ABVPEGFYHLYAJJ-UHFFFAOYSA-N 0 0 323.418 1.005 50 30 DDEARN CNc1ccccc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C ZINC000007978881 406772971 /nfs/dbraw/zinc/77/29/71/406772971.db2.gz GKUMSCOHNCTZPC-MRXNPFEDSA-N 0 0 303.362 1.940 50 30 DDEARN Nn1cnnc1N=NCc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000004348800 406723256 /nfs/dbraw/zinc/72/32/56/406723256.db2.gz UYMDMQBJRFMIRE-VIZOYTHASA-N 0 0 313.277 1.606 50 30 DDEARN C=CCn1c(=O)c2c(nc3n2cc(C)n3[C@@H](C)CC)n(C)c1=O ZINC000010233517 406820420 /nfs/dbraw/zinc/82/04/20/406820420.db2.gz SGGIAIHEYYIVCA-JTQLQIEISA-N 0 0 315.377 1.615 50 30 DDEARN N#Cc1cc(F)c(N2CCC(N3CCNC3=O)CC2)c(F)c1 ZINC000071185627 406833128 /nfs/dbraw/zinc/83/31/28/406833128.db2.gz MRCZZLGUFFETBG-UHFFFAOYSA-N 0 0 306.316 1.830 50 30 DDEARN N#Cc1ccc(NCCNS(=O)(=O)c2ccccc2)nc1 ZINC000012874980 406854391 /nfs/dbraw/zinc/85/43/91/406854391.db2.gz HPXCNBVDJWZYTP-UHFFFAOYSA-N 0 0 302.359 1.344 50 30 DDEARN N#Cc1cc([N+](=O)[O-])cn(C[C@@H]2OCCc3ccccc32)c1=O ZINC000071908491 406866884 /nfs/dbraw/zinc/86/68/84/406866884.db2.gz UNFQCJDWUQSCHG-HNNXBMFYSA-N 0 0 311.297 1.942 50 30 DDEARN COc1ccc(CN(CCC#N)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000027648802 406912749 /nfs/dbraw/zinc/91/27/49/406912749.db2.gz AWRMZLGCLPAIRH-CQSZACIVSA-N 0 0 308.403 1.598 50 30 DDEARN C=CCNC(=O)[C@@H](C)Nc1ccc(OCC(=O)N(C)C)cc1 ZINC000028382534 406917454 /nfs/dbraw/zinc/91/74/54/406917454.db2.gz YNUOAQUSJAIYND-GFCCVEGCSA-N 0 0 305.378 1.256 50 30 DDEARN C#CCOc1ccc(F)cc1NC(=O)N[C@H](C)Cn1cncn1 ZINC000076081702 406953484 /nfs/dbraw/zinc/95/34/84/406953484.db2.gz YHAPLMOLBHWNRW-LLVKDONJSA-N 0 0 317.324 1.639 50 30 DDEARN C#Cc1cccc(NC(=O)C(=O)NC[C@H]2CCCC[C@H]2O)c1 ZINC000077939766 407015512 /nfs/dbraw/zinc/01/55/12/407015512.db2.gz VBXXEAPAPWLIQZ-UKRRQHHQSA-N 0 0 300.358 1.274 50 30 DDEARN CCn1cc(C#N)c(=O)n(Cc2nc3ccccc3nc2C)c1=O ZINC000044894695 407031623 /nfs/dbraw/zinc/03/16/23/407031623.db2.gz LJOFVLHGAJKCHI-UHFFFAOYSA-N 0 0 321.340 1.202 50 30 DDEARN CCN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 ZINC000044937166 407034463 /nfs/dbraw/zinc/03/44/63/407034463.db2.gz IEXNIUKWNHBEPV-UHFFFAOYSA-N 0 0 313.810 1.538 50 30 DDEARN S=C(NCCN1CCOCC1)NN=C1CCCCCCC1 ZINC000038379273 407001001 /nfs/dbraw/zinc/00/10/01/407001001.db2.gz KRNPPOIGIPQNNB-UHFFFAOYSA-N 0 0 312.483 1.883 50 30 DDEARN CC[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1N1CCOCC1 ZINC000084735667 407093482 /nfs/dbraw/zinc/09/34/82/407093482.db2.gz HKXZSQJNXJNCQH-CABCVRRESA-N 0 0 305.422 1.640 50 30 DDEARN N#Cc1ccc(Sc2nnc(N3CCOCC3)s2)nc1 ZINC000049056302 407113847 /nfs/dbraw/zinc/11/38/47/407113847.db2.gz FCBLHNDHCLQPEG-UHFFFAOYSA-N 0 0 305.388 1.793 50 30 DDEARN N#Cc1ccccc1N1CCCN(C(=O)c2ccc[nH]c2=O)CC1 ZINC000047138215 407070677 /nfs/dbraw/zinc/07/06/77/407070677.db2.gz VAUZHPFCPLVYRW-UHFFFAOYSA-N 0 0 322.368 1.599 50 30 DDEARN C=CCNC(=O)c1ccc(N[C@@H]2CC(=O)N(C(C)(C)C)C2)nc1 ZINC000089643065 407143260 /nfs/dbraw/zinc/14/32/60/407143260.db2.gz GHOSGIFHUUUYJJ-CYBMUJFWSA-N 0 0 316.405 1.809 50 30 DDEARN Cc1nnc(NCCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c(C#N)c1C ZINC000052445454 407151837 /nfs/dbraw/zinc/15/18/37/407151837.db2.gz SWXOWVNLZWKQEK-PHIMTYICSA-N 0 0 317.393 1.403 50 30 DDEARN C#CCNC(=O)N[C@@H](CC)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000089942899 407160701 /nfs/dbraw/zinc/16/07/01/407160701.db2.gz AGYDYSXYAKNXND-DLBZAZTESA-N 0 0 315.417 1.598 50 30 DDEARN C#CCN1CCN([C@H](C)C(=O)Nc2cc(F)ccc2C)CC1 ZINC000089946534 407162232 /nfs/dbraw/zinc/16/22/32/407162232.db2.gz CTPICKNYPAUGPV-CQSZACIVSA-N 0 0 303.381 1.712 50 30 DDEARN Cn1cc(C(=O)N2CCN(CCC#N)CC2)c2ccccc2c1=O ZINC000096231268 407253967 /nfs/dbraw/zinc/25/39/67/407253967.db2.gz NJEAFGAETMIZJQ-UHFFFAOYSA-N 0 0 324.384 1.210 50 30 DDEARN CCN1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1 ZINC000066579326 407254505 /nfs/dbraw/zinc/25/45/05/407254505.db2.gz APQCZXFQNQVQEM-UHFFFAOYSA-N 0 0 311.382 1.414 50 30 DDEARN CCc1cnc(N)nc1N1CCN(Cc2ccccc2C#N)CC1 ZINC000095370670 407210211 /nfs/dbraw/zinc/21/02/11/407210211.db2.gz UZUYZKAXNPCVNF-UHFFFAOYSA-N 0 0 322.416 1.815 50 30 DDEARN N#Cc1cc(NC[C@H](O)CN2CCOCC2)nc2ccccc12 ZINC000096482669 407271078 /nfs/dbraw/zinc/27/10/78/407271078.db2.gz COEABQPUOITWFA-AWEZNQCLSA-N 0 0 312.373 1.211 50 30 DDEARN CN1CCO[C@@H](C(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)C1 ZINC000096500641 407273572 /nfs/dbraw/zinc/27/35/72/407273572.db2.gz UFKRURRSYOKHHQ-GFCCVEGCSA-N 0 0 319.340 1.453 50 30 DDEARN COC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc(C#N)nn1 ZINC000097033936 407276031 /nfs/dbraw/zinc/27/60/31/407276031.db2.gz XUYDWPJXTLTYDQ-UHFFFAOYSA-N 0 0 318.283 1.806 50 30 DDEARN CCc1nnc(Cn2ccc3nc(O)c(C#N)cc3c2=O)s1 ZINC000067587210 407276702 /nfs/dbraw/zinc/27/67/02/407276702.db2.gz WZZCYYSNAWKGGM-UHFFFAOYSA-N 0 0 313.342 1.436 50 30 DDEARN N#CCN1CCN(C(=O)c2ccc(Br)c(O)c2)CC1 ZINC000097050620 407276804 /nfs/dbraw/zinc/27/68/04/407276804.db2.gz RAGIMTNYSUXTIU-UHFFFAOYSA-N 0 0 324.178 1.436 50 30 DDEARN CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NCc2cccnc2)C1 ZINC000097049677 407276824 /nfs/dbraw/zinc/27/68/24/407276824.db2.gz NAOKORUFNUJYAB-KGLIPLIRSA-N 0 0 302.378 1.930 50 30 DDEARN C#CCOc1ccc(CN2CC[C@@H](S(=O)(=O)NCC)C2)cc1 ZINC000097051669 407276975 /nfs/dbraw/zinc/27/69/75/407276975.db2.gz MKXABMZALUWVRP-MRXNPFEDSA-N 0 0 322.430 1.212 50 30 DDEARN N#Cc1cc(NCC2CCS(=O)(=O)CC2)ccc1[N+](=O)[O-] ZINC000097145326 407282898 /nfs/dbraw/zinc/28/28/98/407282898.db2.gz CKZYJMMAWXWZRF-UHFFFAOYSA-N 0 0 309.347 1.703 50 30 DDEARN CN(CC(C)(C)S(C)(=O)=O)c1ccc([N+](=O)[O-])c(C#N)c1 ZINC000097145367 407282999 /nfs/dbraw/zinc/28/29/99/407282999.db2.gz UIVIKBNGKGKISG-UHFFFAOYSA-N 0 0 311.363 1.726 50 30 DDEARN N#Cc1cc(F)ccc1S(=O)(=O)NCC(=O)c1cccs1 ZINC000097147277 407283326 /nfs/dbraw/zinc/28/33/26/407283326.db2.gz MVLYATQSKYJLAC-UHFFFAOYSA-N 0 0 324.358 1.920 50 30 DDEARN CC1=NN(C(N)=S)C(=O)C1=NNc1cccc([N+](=O)[O-])c1C ZINC000100538332 407307825 /nfs/dbraw/zinc/30/78/25/407307825.db2.gz MNZLYLBDWKMSCW-XNTDXEJSSA-N 0 0 320.334 1.133 50 30 DDEARN CC1=CC(C)(C)N2c3c(cccc31)/C(=N/NC(N)=S)C2=O ZINC000100563547 407307856 /nfs/dbraw/zinc/30/78/56/407307856.db2.gz BZAPJZVAEIIDQT-BOPFTXTBSA-N 0 0 300.387 1.766 50 30 DDEARN C#C[C@@H](NC(=O)CCc1cnn(-c2ccccc2)c1)[C@H]1CCOC1 ZINC000170600947 407447849 /nfs/dbraw/zinc/44/78/49/407447849.db2.gz GEWWFUDNVOVBAE-FUHWJXTLSA-N 0 0 323.396 1.959 50 30 DDEARN 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N#Cc1ncn(CCCN2C(=O)c3ccccc3C2=O)c1C#N ZINC000097050351 407277144 /nfs/dbraw/zinc/27/71/44/407277144.db2.gz RMBSFSKGSKPLKK-UHFFFAOYSA-N 0 0 305.297 1.313 50 30 DDEARN CCn1c(=O)[nH]nc1[C@H]1CCCN(Cc2ccccc2C#N)C1 ZINC000067783985 407284432 /nfs/dbraw/zinc/28/44/32/407284432.db2.gz NKTIMNNYIPKMFI-HNNXBMFYSA-N 0 0 311.389 1.843 50 30 DDEARN CCCCCCCCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C ZINC000097949462 407303937 /nfs/dbraw/zinc/30/39/37/407303937.db2.gz OJHMOMJSADMFHE-UHFFFAOYSA-N 0 0 322.413 1.460 50 30 DDEARN C#CCn1c2c(cccc2F)s/c1=N\C(=O)c1ccn(C)n1 ZINC000101070597 407308663 /nfs/dbraw/zinc/30/86/63/407308663.db2.gz LWKRDPGADDEAEN-ICFOKQHNSA-N 0 0 314.345 1.950 50 30 DDEARN CCOC(=O)[C@@H]1CCCN(CC(=O)N[C@](C)(C#N)C2CC2)C1 ZINC000105701212 407354245 /nfs/dbraw/zinc/35/42/45/407354245.db2.gz BCVFPBMITPESDL-MLGOLLRUSA-N 0 0 307.394 1.070 50 30 DDEARN CCOC1CC(CNc2nccnc2C#N)(N2CCOCC2)C1 ZINC000253425692 407445939 /nfs/dbraw/zinc/44/59/39/407445939.db2.gz VXZMUNFSNJJWJV-UHFFFAOYSA-N 0 0 317.393 1.030 50 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ZINC000952880344 775632525 /nfs/dbraw/zinc/63/25/25/775632525.db2.gz FQYUEVUBBSBWBX-CYBMUJFWSA-N 0 0 300.366 1.482 50 30 DDEARN C#CCCC1(CCC(=O)N2CCC[C@H]2c2nncn2C)N=N1 ZINC000952881455 775637208 /nfs/dbraw/zinc/63/72/08/775637208.db2.gz NCTULXBJBRVIMW-LBPRGKRZSA-N 0 0 300.366 1.834 50 30 DDEARN C#CCCC1(CCC(=O)N2CCCN(CCOC)C(=O)C2)N=N1 ZINC000952882007 775638820 /nfs/dbraw/zinc/63/88/20/775638820.db2.gz QWMQUWQJABDKRB-UHFFFAOYSA-N 0 0 320.393 1.049 50 30 DDEARN C#CCCC1(CCC(=O)N[C@H]2CC(=O)N3CCCC[C@@H]23)N=N1 ZINC000952882931 775641482 /nfs/dbraw/zinc/64/14/82/775641482.db2.gz ZHGBCVAKYIHZRU-STQMWFEESA-N 0 0 302.378 1.612 50 30 DDEARN COC[C@@H](C)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000079051454 185149742 /nfs/dbraw/zinc/14/97/42/185149742.db2.gz FJJBJAXLCYYRGO-MRVPVSSYSA-N 0 0 322.308 1.890 50 30 DDEARN CC(C)[C@@H]1SC(NN=Cc2ccc3c(c2)OCO3)=NC1=O ZINC000000221727 539029132 /nfs/dbraw/zinc/02/91/32/539029132.db2.gz PRAXKRWHCNIJJQ-FCGPPKDQSA-N 0 0 305.359 1.993 50 30 DDEARN COc1nccc(N[C@@H](c2cnn(C)c2)[C@H]2C[C@H](O)C2)c1C#N ZINC000222672606 539265617 /nfs/dbraw/zinc/26/56/17/539265617.db2.gz MVICQYYNVVMOLQ-IFUGULHKSA-N 0 0 313.361 1.619 50 30 DDEARN CCc1ccc(C(=O)N[C@H](C#N)[C@@H]2CCOC2)cc1[N+](=O)[O-] ZINC000095405823 185355600 /nfs/dbraw/zinc/35/56/00/185355600.db2.gz CMFYGOINIIDQOJ-CHWSQXEVSA-N 0 0 303.318 1.816 50 30 DDEARN COCCNC(=O)[C@H](CC(C)C)NC(=O)C#Cc1ccccc1 ZINC000095440546 185366193 /nfs/dbraw/zinc/36/61/93/185366193.db2.gz IGPXAQNWFQHMQH-INIZCTEOSA-N 0 0 316.401 1.332 50 30 DDEARN NC(=S)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1 ZINC000000440657 180791119 /nfs/dbraw/zinc/79/11/19/180791119.db2.gz NCEBMWBKIITDMR-LICLKQGHSA-N 0 0 320.418 1.245 50 30 DDEARN Cc1nn(CC(=O)NC2(C#N)CCCCC2)c(C)c1[N+](=O)[O-] ZINC000003449720 181021766 /nfs/dbraw/zinc/02/17/66/181021766.db2.gz QKUSOEHQTBAKMV-UHFFFAOYSA-N 0 0 305.338 1.751 50 30 DDEARN C#CC[C@H](NC(=O)c1cc(C)cc(C)c1Br)C(N)=O ZINC000097377786 353919708 /nfs/dbraw/zinc/91/97/08/353919708.db2.gz 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/nfs/dbraw/zinc/14/15/45/181141545.db2.gz YZXZVPMDDRBBOQ-UHFFFAOYSA-N 0 0 317.330 1.852 50 30 DDEARN Cc1ccc(C(=O)ONC(=N)c2cccnc2)cc1[N+](=O)[O-] ZINC000005073040 181201319 /nfs/dbraw/zinc/20/13/19/181201319.db2.gz IQLLVOHXYWKCFZ-UHFFFAOYSA-N 0 0 300.274 1.776 50 30 DDEARN N#Cc1cccc(C#N)c1N1CCC(C(=O)N2CCOCC2)CC1 ZINC000241684901 202467194 /nfs/dbraw/zinc/46/71/94/202467194.db2.gz QGFJSSUJMOABFQ-UHFFFAOYSA-N 0 0 324.384 1.505 50 30 DDEARN N#Cc1c[nH]c(C(=O)N[C@@H](Cc2ccncc2)[C@H]2C[C@H](O)C2)c1 ZINC000244852893 202503512 /nfs/dbraw/zinc/50/35/12/202503512.db2.gz VBFPBZZZEBBXJE-KKUMJFAQSA-N 0 0 310.357 1.393 50 30 DDEARN CNC(=S)N/N=C/c1cc(Br)c(O)c(OC)c1 ZINC000006549300 181353106 /nfs/dbraw/zinc/35/31/06/181353106.db2.gz ZOQSUNIWUBOAHK-WLRTZDKTSA-N 0 0 318.196 1.591 50 30 DDEARN C[C@@H]1C[C@@H](C)CN(C(=O)CSc2ncc(C#N)c(N)n2)C1 ZINC000007045511 181433589 /nfs/dbraw/zinc/43/35/89/181433589.db2.gz BGQLBBGMVCZMQH-NXEZZACHSA-N 0 0 305.407 1.527 50 30 DDEARN CC(C)(C)[S@](=O)CCNC(=O)NCc1cccc(C#N)c1 ZINC000096408758 193622619 /nfs/dbraw/zinc/62/26/19/193622619.db2.gz DBYLNDUDJXWOFD-NRFANRHFSA-N 0 0 307.419 1.905 50 30 DDEARN N#C[C@H]1COCCN1S(=O)(=O)c1ccc(F)cc1Cl ZINC000096428494 193637126 /nfs/dbraw/zinc/63/71/26/193637126.db2.gz NWGXTFPUZQSUQN-VIFPVBQESA-N 0 0 304.730 1.392 50 30 DDEARN Cc1ccccc1OCCn1c(=O)c(C#N)c2n(c1=O)CCC2 ZINC000009478517 181623707 /nfs/dbraw/zinc/62/37/07/181623707.db2.gz CAQRJODHQROYKD-UHFFFAOYSA-N 0 0 311.341 1.215 50 30 DDEARN N#Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 ZINC000012910106 181810417 /nfs/dbraw/zinc/81/04/17/181810417.db2.gz USCVLIMARGEOKN-UHFFFAOYSA-N 0 0 309.325 1.749 50 30 DDEARN Cc1cc(C)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1C#N ZINC000015780537 182016888 /nfs/dbraw/zinc/01/68/88/182016888.db2.gz XPYUADMPIIVKDW-UHFFFAOYSA-N 0 0 306.325 1.847 50 30 DDEARN N#Cc1ccc(CN2CCN(C(=O)c3ccc[nH]c3=O)CC2)cc1 ZINC000017844094 182086764 /nfs/dbraw/zinc/08/67/64/182086764.db2.gz QOMWJHWMMWGIDA-UHFFFAOYSA-N 0 0 322.368 1.205 50 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50 30 DDEARN N#Cc1c[nH]nc1NC(=O)C(=O)NCc1ccccc1Cl ZINC000012323742 406841182 /nfs/dbraw/zinc/84/11/82/406841182.db2.gz AQYJJSXNXHPAKS-UHFFFAOYSA-N 0 0 303.709 1.190 50 30 DDEARN C=CCNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CC ZINC000036147641 406976801 /nfs/dbraw/zinc/97/68/01/406976801.db2.gz VWTZCNYBNLHBOW-AWEZNQCLSA-N 0 0 308.403 1.065 50 30 DDEARN C=CCNC(=O)NC(=O)COC(=O)CCOc1cccc(C)c1 ZINC000028673977 406918642 /nfs/dbraw/zinc/91/86/42/406918642.db2.gz HZZSWZGGXITZGK-UHFFFAOYSA-N 0 0 320.345 1.319 50 30 DDEARN C=CCNC(=O)CN(C)CCN1CCN(c2ccccc2)CC1 ZINC000075143599 406924506 /nfs/dbraw/zinc/92/45/06/406924506.db2.gz OFVOIJMHEGGVAJ-UHFFFAOYSA-N 0 0 316.449 1.043 50 30 DDEARN CSc1nc(N)nc(SCCN2CCOCC2)c1C#N ZINC000033347299 406961119 /nfs/dbraw/zinc/96/11/19/406961119.db2.gz UVCGNOWFGBVHIF-UHFFFAOYSA-N 0 0 311.436 1.077 50 30 DDEARN COC(=O)c1ccc(F)c(NCC(=O)NC2(C#N)CCCC2)c1 ZINC000044073970 407020857 /nfs/dbraw/zinc/02/08/57/407020857.db2.gz XMIOIYBWQVEKTK-UHFFFAOYSA-N 0 0 319.336 1.977 50 30 DDEARN CC(C)CC[C@@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000084510280 407089282 /nfs/dbraw/zinc/08/92/82/407089282.db2.gz SSUOHUVULGPSTH-ZDUSSCGKSA-N 0 0 318.421 1.751 50 30 DDEARN C=CCn1c(=O)c2ccccc2n(CC(=O)NCCCC)c1=O ZINC000051316013 407138481 /nfs/dbraw/zinc/13/84/81/407138481.db2.gz FRUPHIQYYUNLPS-UHFFFAOYSA-N 0 0 315.373 1.266 50 30 DDEARN N#Cc1cc(N2CCN(C(=O)C3CCC3)CC2)ccc1[N+](=O)[O-] ZINC000095944308 407216018 /nfs/dbraw/zinc/21/60/18/407216018.db2.gz JFEVKJYTJBPLJW-UHFFFAOYSA-N 0 0 314.345 1.915 50 30 DDEARN CNC(=O)CON=C(N)c1cccnc1Oc1ccccc1 ZINC000058407380 407221138 /nfs/dbraw/zinc/22/11/38/407221138.db2.gz KYMBYKLUPLNJMM-UHFFFAOYSA-N 0 0 300.318 1.257 50 30 DDEARN CN(C)c1nc2c(c(N3CCn4nc(C#N)cc4C3)n1)CCCC2 ZINC000065394567 407243234 /nfs/dbraw/zinc/24/32/34/407243234.db2.gz BRJGPSYKHGBVFH-UHFFFAOYSA-N 0 0 323.404 1.510 50 30 DDEARN C=C(Cl)CN(CC(=O)NC(N)=O)[C@@H]1CCc2ccccc21 ZINC000065609436 407245164 /nfs/dbraw/zinc/24/51/64/407245164.db2.gz QYTHIQASIIHIOS-CYBMUJFWSA-N 0 0 307.781 1.923 50 30 DDEARN N#CC1(NS(=O)(=O)c2cc(F)ccc2Br)CC1 ZINC000096484832 407271396 /nfs/dbraw/zinc/27/13/96/407271396.db2.gz CDOHMGUCHUXCAW-UHFFFAOYSA-N 0 0 319.155 1.923 50 30 DDEARN N#Cc1ccc(S(=O)(=O)N[C@H](CO)c2ccccc2)c(F)c1 ZINC000096483439 407271848 /nfs/dbraw/zinc/27/18/48/407271848.db2.gz RIJROPBXRWYQNR-CQSZACIVSA-N 0 0 320.345 1.709 50 30 DDEARN CC(C)n1cnc(S(=O)(=O)N[C@@H](C#N)Cc2ccccc2)c1 ZINC000097021606 407275813 /nfs/dbraw/zinc/27/58/13/407275813.db2.gz OIMZJJGYFQZDTP-CQSZACIVSA-N 0 0 318.402 1.877 50 30 DDEARN C=C(C)CN(CC)C(=O)c1cc(CN2CCC(O)CC2)on1 ZINC000067587262 407276569 /nfs/dbraw/zinc/27/65/69/407276569.db2.gz BRXKXHDILJURDR-UHFFFAOYSA-N 0 0 307.394 1.670 50 30 DDEARN N#CCCn1ncc2c1ncnc2NC[C@H](O)c1ccccc1 ZINC000097199719 407286937 /nfs/dbraw/zinc/28/69/37/407286937.db2.gz DQHMPPSCHYWELG-AWEZNQCLSA-N 0 0 308.345 1.885 50 30 DDEARN N#Cc1cccc(NCCS(=O)(=O)NCc2ccccc2)n1 ZINC000170692593 407478319 /nfs/dbraw/zinc/47/83/19/407478319.db2.gz KOQOSTORQPYOJR-UHFFFAOYSA-N 0 0 316.386 1.485 50 30 DDEARN N#CCC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000170598905 407449769 /nfs/dbraw/zinc/44/97/69/407449769.db2.gz IHVLDEUJZBCJBF-UHFFFAOYSA-N 0 0 320.780 1.018 50 30 DDEARN N#Cc1nccnc1O[C@H]1CCN(C(=O)Cc2cccs2)C1 ZINC000225799602 407606422 /nfs/dbraw/zinc/60/64/22/407606422.db2.gz RVCSDTJPZYUKLL-NSHDSACASA-N 0 0 314.370 1.632 50 30 DDEARN N#Cc1ccc(N2CCN(CCn3cc(Cl)cn3)CC2)nc1 ZINC000244708139 407930507 /nfs/dbraw/zinc/93/05/07/407930507.db2.gz KOJHVGCPUVXSRJ-UHFFFAOYSA-N 0 0 316.796 1.625 50 30 DDEARN C=CCCS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 ZINC000120625551 408134503 /nfs/dbraw/zinc/13/45/03/408134503.db2.gz FMTAWEHQEPABTG-MRXNPFEDSA-N 0 0 319.430 1.602 50 30 DDEARN Oc1ccccc1C=NNc1nc2ccccc2n2nnnc12 ZINC000252628546 408807024 /nfs/dbraw/zinc/80/70/24/408807024.db2.gz SSNSIZYOHQFRQW-UHFFFAOYSA-N 0 0 305.301 1.824 50 30 DDEARN O=C(N[C@H]1CCCc2c[nH]nc21)N1CCC[C@H]1Cn1ccnn1 ZINC000328976967 410029388 /nfs/dbraw/zinc/02/93/88/410029388.db2.gz DDLPPOBOLKMPPF-STQMWFEESA-N 0 0 315.381 1.457 50 30 DDEARN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2c1ccc(Cl)c(F)c1 ZINC000334158335 410632148 /nfs/dbraw/zinc/63/21/48/410632148.db2.gz HMRPMGYAIZRESY-ZJUUUORDSA-P 0 0 321.806 1.897 50 30 DDEARN C[C@@H](NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C)C1CC1 ZINC000046486143 418448493 /nfs/dbraw/zinc/44/84/93/418448493.db2.gz NBGXLVBGPOPCJZ-CBQSTYFFSA-N 0 0 324.446 1.933 50 30 DDEARN C[C@@H]1C[C@@H]1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000047460532 418455388 /nfs/dbraw/zinc/45/53/88/418455388.db2.gz MGGGPQOHOMESHM-PWSUYJOCSA-N 0 0 300.362 1.728 50 30 DDEARN CC(C)[C@@H](Oc1ccccc1C#N)C(=O)N[C@@H](CO)C(N)=O ZINC000328591939 418605773 /nfs/dbraw/zinc/60/57/73/418605773.db2.gz FZFZAIAKCYROML-WCQYABFASA-N 0 0 305.334 1.814 50 30 DDEARN CN1C(=O)CSC12CCN(c1c(C#N)cccc1C#N)CC2 ZINC000365545884 418874233 /nfs/dbraw/zinc/87/42/33/418874233.db2.gz KXEDKWLSOCRSBH-UHFFFAOYSA-N 0 0 312.398 1.932 50 30 DDEARN CC(=O)N1CCN([C@H](C)C(=O)Nc2ccccc2C#N)CC1 ZINC000037200213 264248805 /nfs/dbraw/zinc/24/88/05/264248805.db2.gz HJYGOPLRPKMCCP-GFCCVEGCSA-N 0 0 300.362 1.049 50 30 DDEARN C#CCN1CCN(c2ncc(Br)c(NC)n2)CC1 ZINC000131881600 275382957 /nfs/dbraw/zinc/38/29/57/275382957.db2.gz JXGCWEBSFLFGRB-UHFFFAOYSA-N 0 0 310.199 1.036 50 30 DDEARN CC(=O)OC1=C(C(C)=O)N(C(C)C)S(=O)(=O)c2ccccc21 ZINC000020894014 278218166 /nfs/dbraw/zinc/21/81/66/278218166.db2.gz HKTZHMQRDDCCBV-UHFFFAOYSA-N 0 0 323.370 1.920 50 30 DDEARN N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1cccc(Cl)c1 ZINC000015319185 279493239 /nfs/dbraw/zinc/49/32/39/279493239.db2.gz PISFUCYYRBHJCB-UBHSHLNASA-N 0 0 314.732 1.529 50 30 DDEARN O=C1NC2=C(C(=O)CCC2)[C@H](c2ccc3c(c2)OCCO3)N1 ZINC000005257584 304664297 /nfs/dbraw/zinc/66/42/97/304664297.db2.gz MYTKYNQFTLSOQO-HNNXBMFYSA-N 0 0 300.314 1.819 50 30 DDEARN CCCCOc1ccc(N2C(=O)C[C@@H](NCC#N)C2=O)cc1 ZINC000100095100 500658817 /nfs/dbraw/zinc/65/88/17/500658817.db2.gz SWKPSDRALAPOQK-CQSZACIVSA-N 0 0 301.346 1.611 50 30 DDEARN COc1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000334159487 534180641 /nfs/dbraw/zinc/18/06/41/534180641.db2.gz DYBNBJMUUNKXSH-JTQLQIEISA-P 0 0 301.413 1.726 50 30 DDEARN C=CCNC(=O)NCc1cccc(C(=O)NC[C@H]2CCCO2)c1 ZINC000067931984 518908286 /nfs/dbraw/zinc/90/82/86/518908286.db2.gz LXIRYRJGXAIVSL-OAHLLOKOSA-N 0 0 317.389 1.581 50 30 DDEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c([C@@H]2CCCO2)n1 ZINC000014066068 519807635 /nfs/dbraw/zinc/80/76/35/519807635.db2.gz DOOWRQJAEJDHRX-IINYFYTJSA-N 0 0 323.422 1.803 50 30 DDEARN C[C@@H](C(=O)ONC(=N)c1ccccn1)c1ccc([N+](=O)[O-])cc1 ZINC000008553245 524301163 /nfs/dbraw/zinc/30/11/63/524301163.db2.gz BUVBCAJUMFRBIK-SNVBAGLBSA-N 0 0 314.301 1.957 50 30 DDEARN COc1ccc(S(=O)(=O)N/N=C\c2ccncc2)c(OC)c1 ZINC000032578341 525016973 /nfs/dbraw/zinc/01/69/73/525016973.db2.gz CLFUROGGNIGXIK-YBEGLDIGSA-N 0 0 321.358 1.411 50 30 DDEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1CCNC(=O)C1 ZINC000083817814 696554428 /nfs/dbraw/zinc/55/44/28/696554428.db2.gz HCRVMVWWWLJIHY-YBEGLDIGSA-N 0 0 313.401 1.299 50 30 DDEARN N#C[C@@]1(c2ccccn2)CCCN(C(=O)CCc2cn[nH]c2)C1 ZINC000863929637 706039819 /nfs/dbraw/zinc/03/98/19/706039819.db2.gz BTDALSLPYNNHJV-KRWDZBQOSA-N 0 0 309.373 1.821 50 30 DDEARN N#Cc1ccc(C(=O)N[C@@H]2CCCN(C(=O)c3ccco3)C2)cn1 ZINC000826783293 759307716 /nfs/dbraw/zinc/30/77/16/759307716.db2.gz OKRMCGLAEYKUJG-CQSZACIVSA-N 0 0 324.340 1.581 50 30 DDEARN C[C@@H](Cn1cncn1)NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000827801476 759379549 /nfs/dbraw/zinc/37/95/49/759379549.db2.gz JKKLLNMNWPIBPU-ZDUSSCGKSA-N 0 0 324.384 1.990 50 30 DDEARN C#CCCC1(CCC(=O)N[C@@H](C)[C@@H](C)N2CCOCC2)N=N1 ZINC000952880412 775632822 /nfs/dbraw/zinc/63/28/22/775632822.db2.gz FAVXFGYFSKDZCS-UONOGXRCSA-N 0 0 306.410 1.568 50 30 DDEARN CCc1ccc(C(=O)N[C@@H](C#N)[C@@H]2CCOC2)cc1[N+](=O)[O-] ZINC000095405822 185355810 /nfs/dbraw/zinc/35/58/10/185355810.db2.gz CMFYGOINIIDQOJ-OLZOCXBDSA-N 0 0 303.318 1.816 50 30 DDEARN CCc1nnc(NCCCC(=O)NC2CC2)c(C#N)c1CC ZINC000095411891 185357765 /nfs/dbraw/zinc/35/77/65/185357765.db2.gz ICRKBJBGEMWLBY-UHFFFAOYSA-N 0 0 301.394 1.944 50 30 DDEARN N#Cc1cccnc1NCCNc1nccc(C#N)c1[N+](=O)[O-] ZINC000095414853 185358602 /nfs/dbraw/zinc/35/86/02/185358602.db2.gz RXWMPRJOCOLFGR-UHFFFAOYSA-N 0 0 309.289 1.652 50 30 DDEARN O=C(C#Cc1ccccc1)NCCCNC(=O)c1ccc(O)cc1 ZINC000095427676 185362070 /nfs/dbraw/zinc/36/20/70/185362070.db2.gz VNBWFHGVTGQIQD-UHFFFAOYSA-N 0 0 322.364 1.680 50 30 DDEARN N#Cc1cnc(S[C@H]2CCN(c3ccccc3)C2=O)nc1N ZINC000068044375 190744983 /nfs/dbraw/zinc/74/49/83/190744983.db2.gz VRNJIMXRONDVSW-LBPRGKRZSA-N 0 0 311.370 1.828 50 30 DDEARN C=CCn1c(SCC(N)=O)nc2sc(CC)cc2c1=O ZINC000000072422 180684061 /nfs/dbraw/zinc/68/40/61/180684061.db2.gz DHZBSLBMYIWGHB-UHFFFAOYSA-N 0 0 309.416 1.784 50 30 DDEARN N#Cc1cccc(NC(=O)COc2ccccc2CC(N)=O)c1 ZINC000084502348 353724012 /nfs/dbraw/zinc/72/40/12/353724012.db2.gz RJWKQOPOIXQFCZ-UHFFFAOYSA-N 0 0 309.325 1.604 50 30 DDEARN Cn1c(SCC(=O)NO)nnc1-c1c[nH]c2ccccc21 ZINC000004270227 181090397 /nfs/dbraw/zinc/09/03/97/181090397.db2.gz ATAABRFBNPUSNI-UHFFFAOYSA-N 0 0 303.347 1.561 50 30 DDEARN C[C@@H]1C(=O)NCCCN1C(=O)NCc1cc(C#N)ccc1F ZINC000195577708 354298506 /nfs/dbraw/zinc/29/85/06/354298506.db2.gz BSKWQTKJBYELDN-SNVBAGLBSA-N 0 0 304.325 1.117 50 30 DDEARN C/N=C1/S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)N1C ZINC000004704760 181140695 /nfs/dbraw/zinc/14/06/95/181140695.db2.gz WFZLYSLCWWILSS-VCJMRONBSA-N 0 0 305.359 1.083 50 30 DDEARN N#CCc1ccc(CS(=O)(=O)NCCc2ccccn2)cc1 ZINC000582000171 354739038 /nfs/dbraw/zinc/73/90/38/354739038.db2.gz BOAWQVRSBOLLDD-UHFFFAOYSA-N 0 0 315.398 1.810 50 30 DDEARN C#CCOc1ccc([C@@H]2C(C(=O)OC)C(C)=Nc3ncnn32)cc1 ZINC000004832254 181158680 /nfs/dbraw/zinc/15/86/80/181158680.db2.gz IVSPPYXLQAJASP-OAHLLOKOSA-N 0 0 324.340 1.752 50 30 DDEARN O=c1[nH]cnc2[nH]c(NN=Cc3c(O)ccc4ccccc43)nc21 ZINC000004946994 181177536 /nfs/dbraw/zinc/17/75/36/181177536.db2.gz GHMOSFKWDZBAML-FBCYGCLPSA-N 0 0 320.312 1.951 50 30 DDEARN C=CCNC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000004983154 181184162 /nfs/dbraw/zinc/18/41/62/181184162.db2.gz LZBSVNQFWRUGKI-UHFFFAOYSA-N 0 0 316.810 1.717 50 30 DDEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1ccccn1 ZINC000005009279 181189805 /nfs/dbraw/zinc/18/98/05/181189805.db2.gz BHBGWRSBAHPXFI-UHFFFAOYSA-N 0 0 305.341 1.670 50 30 DDEARN N#Cc1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)c1=O ZINC000002438032 283115195 /nfs/dbraw/zinc/11/51/95/283115195.db2.gz LZWKFLBGFCLWMD-GFCCVEGCSA-N 0 0 322.324 1.060 50 30 DDEARN N#Cc1ccccc1NC(=O)Cn1nnc(-c2ccccc2)n1 ZINC000005325932 181229616 /nfs/dbraw/zinc/22/96/16/181229616.db2.gz FKNMMRZELYZUEY-UHFFFAOYSA-N 0 0 304.313 1.850 50 30 DDEARN N#Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 ZINC000005507091 181251404 /nfs/dbraw/zinc/25/14/04/181251404.db2.gz QBLJZQNVUPYAJJ-UHFFFAOYSA-N 0 0 306.277 1.969 50 30 DDEARN COc1ccc(C=NNc2cn[nH]c(=O)c2Cl)c(OC)c1 ZINC000017027513 182068182 /nfs/dbraw/zinc/06/81/82/182068182.db2.gz SJTKCHOHVWCUJV-GIDUJCDVSA-N 0 0 308.725 1.887 50 30 DDEARN CCOC(=O)C1=C(C)NC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000018265397 182100974 /nfs/dbraw/zinc/10/09/74/182100974.db2.gz SAVDWZBTNLVTRN-WQLSENKSSA-N 0 0 302.286 1.945 50 30 DDEARN Cc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2 ZINC000019322341 182114825 /nfs/dbraw/zinc/11/48/25/182114825.db2.gz STXIAJUYLTWFBE-UHFFFAOYSA-N 0 0 303.435 1.251 50 30 DDEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(C(N)=O)CC1 ZINC000026535079 182445262 /nfs/dbraw/zinc/44/52/62/182445262.db2.gz ZSCSCMDACQRYOB-NSHDSACASA-N 0 0 301.346 1.049 50 30 DDEARN CC(C)(C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000058289861 184100479 /nfs/dbraw/zinc/10/04/79/184100479.db2.gz LRGBOVBXBDUXRP-KRWDZBQOSA-N 0 0 313.357 1.940 50 30 DDEARN COc1nc(N)c(S(=O)(=O)c2ccc(F)cc2)cc1C#N ZINC000020366055 286553926 /nfs/dbraw/zinc/55/39/26/286553926.db2.gz DQRORYLFNUASPO-UHFFFAOYSA-N 0 0 307.306 1.516 50 30 DDEARN Cc1nnsc1C(=O)Oc1ccc(-c2n[nH]nc2C#N)cc1 ZINC000000109509 406620281 /nfs/dbraw/zinc/62/02/81/406620281.db2.gz AZMRFSPKWATBLY-UHFFFAOYSA-N 0 0 312.314 1.723 50 30 DDEARN CC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000222864 406635295 /nfs/dbraw/zinc/63/52/95/406635295.db2.gz SMDRTJMQOWDRMV-LBPRGKRZSA-N 0 0 300.278 1.459 50 30 DDEARN CC1(C)CC2=C(C(=O)C1)[C@]1(O)C(=O)c3ccccc3[C@@]1(O)O2 ZINC000000518709 406654388 /nfs/dbraw/zinc/65/43/88/406654388.db2.gz XTAJCEXGQZCDRE-DLBZAZTESA-N 0 0 300.310 1.433 50 30 biogenic DDEARN O=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-] ZINC000001227479 406664434 /nfs/dbraw/zinc/66/44/34/406664434.db2.gz AJVSEXOFAQOZTK-UHFFFAOYSA-N 0 0 312.237 1.963 50 30 DDEARN CCOC(=O)CNC(=O)CSc1nc(C)cc(C)c1C#N ZINC000001762729 406677813 /nfs/dbraw/zinc/67/78/13/406677813.db2.gz OOFNCUIRIHHTQK-UHFFFAOYSA-N 0 0 307.375 1.342 50 30 DDEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/C)S2)cc1 ZINC000002728551 406697078 /nfs/dbraw/zinc/69/70/78/406697078.db2.gz WALOSNAQMLPCBK-KXEGMRRWSA-N 0 0 321.402 1.974 50 30 DDEARN C#CCNC(=O)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1 ZINC000069443172 406712280 /nfs/dbraw/zinc/71/22/80/406712280.db2.gz SFRYQYHLLBKNPG-UHFFFAOYSA-N 0 0 318.804 1.984 50 30 DDEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003535084 406719762 /nfs/dbraw/zinc/71/97/62/406719762.db2.gz DIZLIZIIAILYSC-OAHLLOKOSA-N 0 0 319.317 1.806 50 30 DDEARN C[C@@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(CC#N)C1=O ZINC000071186294 406833394 /nfs/dbraw/zinc/83/33/94/406833394.db2.gz HJJJKJCAMISHAT-LBPRGKRZSA-N 0 0 313.235 1.876 50 30 DDEARN C[C@@H](C#N)CN(C)CC(=O)N1CCN(c2ccccc2)CC1 ZINC000071824926 406847919 /nfs/dbraw/zinc/84/79/19/406847919.db2.gz ZMWVPGCTWWYFQU-HNNXBMFYSA-N 0 0 300.406 1.427 50 30 DDEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(N)nc2)CC1 ZINC000071893740 406862715 /nfs/dbraw/zinc/86/27/15/406862715.db2.gz WJPCCUCAVNNGPT-UHFFFAOYSA-N 0 0 324.344 1.770 50 30 DDEARN N#Cc1nccnc1NCCCCN1C(=O)c2ccccc2C1=O ZINC000071894558 406864147 /nfs/dbraw/zinc/86/41/47/406864147.db2.gz YHCUXIJJYOOARZ-UHFFFAOYSA-N 0 0 321.340 1.837 50 30 DDEARN CN(C)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cn1 ZINC000078556719 407034397 /nfs/dbraw/zinc/03/43/97/407034397.db2.gz VBVMSEIYWLKHKC-UHFFFAOYSA-N 0 0 302.359 1.820 50 30 DDEARN CC(C)OCCOC[C@H](O)CN(C)Cc1ccccc1C#N ZINC000078601913 407035080 /nfs/dbraw/zinc/03/50/80/407035080.db2.gz QYQBJHDFPZHCBW-QGZVFWFLSA-N 0 0 306.406 1.793 50 30 DDEARN Cc1cc(C)c2ncc(C#N)c(N3CCS(=O)(=O)CC3)c2c1 ZINC000084927251 407096508 /nfs/dbraw/zinc/09/65/08/407096508.db2.gz CSSRRWRQZUZMJM-UHFFFAOYSA-N 0 0 315.398 1.958 50 30 DDEARN N#Cc1cccnc1N1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000054886914 407189850 /nfs/dbraw/zinc/18/98/50/407189850.db2.gz WHHYGEIRJOFSQK-AWEZNQCLSA-N 0 0 300.362 1.028 50 30 DDEARN COC(=O)[C@@H]1CN(Cc2ccccc2C(C)(C)C#N)CCO1 ZINC000089620884 407142095 /nfs/dbraw/zinc/14/20/95/407142095.db2.gz PCJQNHWBBWHFDL-HNNXBMFYSA-N 0 0 302.374 1.862 50 30 DDEARN C=CCNC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(OC)cc1 ZINC000052714449 407156360 /nfs/dbraw/zinc/15/63/60/407156360.db2.gz BAXYBIBSXRXEKP-HNNXBMFYSA-N 0 0 317.389 1.400 50 30 DDEARN C[C@@H](NC(=O)Cn1cnnc1C#N)c1ccc2c(c1)CCCC2 ZINC000053225060 407165380 /nfs/dbraw/zinc/16/53/80/407165380.db2.gz FMMQKMRXUKJHOR-GFCCVEGCSA-N 0 0 309.373 1.906 50 30 DDEARN C#CCN(CC=C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O ZINC000055242236 407198628 /nfs/dbraw/zinc/19/86/28/407198628.db2.gz VLSJHJXQEWJTKC-UHFFFAOYSA-N 0 0 320.414 1.409 50 30 DDEARN COC(=O)CN1CCN(c2cc(C#N)c3ccccc3n2)CC1 ZINC000096453340 407269222 /nfs/dbraw/zinc/26/92/22/407269222.db2.gz VWXKUQBBMRCBED-UHFFFAOYSA-N 0 0 310.357 1.401 50 30 DDEARN CN(C(=O)c1cccc(-n2ccnn2)c1)c1ncccc1C#N ZINC000097085620 407279945 /nfs/dbraw/zinc/27/99/45/407279945.db2.gz UHOBSQCUNCABOH-UHFFFAOYSA-N 0 0 304.313 1.811 50 30 DDEARN CCOC(=O)[C@H](F)N1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000253425889 407445992 /nfs/dbraw/zinc/44/59/92/407445992.db2.gz KAYAPVVNJIGAQI-IAQYHMDHSA-N 0 0 319.292 1.184 50 30 DDEARN CNS(=O)(=O)c1ccc(NCc2cc(C#N)cs2)nc1 ZINC000170603109 407447311 /nfs/dbraw/zinc/44/73/11/407447311.db2.gz BZSCOIPJPLXUDL-UHFFFAOYSA-N 0 0 308.388 1.535 50 30 DDEARN CN(C(=O)CCCC(=O)Nc1ccccc1C#N)[C@H]1CCOC1 ZINC000253432270 407451269 /nfs/dbraw/zinc/45/12/69/407451269.db2.gz XOJUJLWHFIRWGF-AWEZNQCLSA-N 0 0 315.373 1.914 50 30 DDEARN C#CC[C@@H]1NC(=O)N(CC(=O)NC2CCCCCCC2)C1=O ZINC000225429215 407584355 /nfs/dbraw/zinc/58/43/55/407584355.db2.gz AIKKALOVOOKDDA-ZDUSSCGKSA-N 0 0 305.378 1.159 50 30 DDEARN Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1 ZINC000225425640 407585178 /nfs/dbraw/zinc/58/51/78/407585178.db2.gz VKDSOZVEPRAYNP-HNNXBMFYSA-N 0 0 308.341 1.950 50 30 DDEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccccn2)C1 ZINC000225483508 407590615 /nfs/dbraw/zinc/59/06/15/407590615.db2.gz JPBVEVLWDCQDGD-GFCCVEGCSA-N 0 0 309.329 1.427 50 30 DDEARN N#Cc1ccc(C(=O)NCC[C@@H]2COc3ccccc3O2)cn1 ZINC000221210731 407544527 /nfs/dbraw/zinc/54/45/27/407544527.db2.gz GTWQNIYWJPGKRS-CQSZACIVSA-N 0 0 309.325 1.913 50 30 DDEARN C=CCn1nnnc1SCCn1cnc2ccccc2c1=O ZINC000172160261 407809592 /nfs/dbraw/zinc/80/95/92/407809592.db2.gz OLMFGQZKQXASDW-UHFFFAOYSA-N 0 0 314.374 1.361 50 30 DDEARN C[N@H+](CCCC(=O)Nc1ccc(C#N)cc1)C[C@@H]1COCCO1 ZINC000244900252 407944721 /nfs/dbraw/zinc/94/47/21/407944721.db2.gz ZYRMBOQLJYMTAP-MRXNPFEDSA-N 0 0 317.389 1.624 50 30 DDEARN N#Cc1cnc(N2CCC[C@@H]2CN2CCOCC2)c(Cl)c1 ZINC000160411278 408481093 /nfs/dbraw/zinc/48/10/93/408481093.db2.gz KOJNHIUIFBRZRH-CYBMUJFWSA-N 0 0 306.797 1.908 50 30 DDEARN Cc1ccoc1C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000192134705 408548690 /nfs/dbraw/zinc/54/86/90/408548690.db2.gz AHTQALPKZBQSDO-OAHLLOKOSA-N 0 0 323.352 1.991 50 30 DDEARN N#Cc1cccc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)c1 ZINC000253399301 408814523 /nfs/dbraw/zinc/81/45/23/408814523.db2.gz CUILXPAEMVZQTH-JKSUJKDBSA-N 0 0 307.353 1.801 50 30 DDEARN NC(=S)NN=C1c2ccccc2N(Cc2ccccc2)C1=O ZINC000252596037 408805851 /nfs/dbraw/zinc/80/58/51/408805851.db2.gz CFXISAYTAYDGKB-UHFFFAOYSA-N 0 0 310.382 1.771 50 30 DDEARN C=CCn1c(SCC(=O)N(C)CC2CCCCC2)n[nH]c1=O ZINC000163543798 408780295 /nfs/dbraw/zinc/78/02/95/408780295.db2.gz XQYYPIBYOCYTTL-UHFFFAOYSA-N 0 0 324.450 1.888 50 30 DDEARN CC(C)OCCN1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000047461891 418457589 /nfs/dbraw/zinc/45/75/89/418457589.db2.gz SDCLDZGXJKLTOE-UHFFFAOYSA-N 0 0 304.394 1.971 50 30 DDEARN N#C[C@H](C(=O)C[C@@H]1CCCO1)C(=O)NCCc1ccccc1 ZINC000103504331 418496545 /nfs/dbraw/zinc/49/65/45/418496545.db2.gz OICOILGEOPUZKK-LSDHHAIUSA-N 0 0 300.358 1.623 50 30 DDEARN N#C[C@@H](C(=O)Nc1ccccn1)C(=O)[C@H]1COc2ccccc2O1 ZINC000104055871 418497141 /nfs/dbraw/zinc/49/71/41/418497141.db2.gz OZKWXEUSFLRWDM-BXUZGUMPSA-N 0 0 323.308 1.569 50 30 DDEARN CCOC(=O)NC(=O)C(=CNc1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000108527816 418500122 /nfs/dbraw/zinc/50/01/22/418500122.db2.gz QLGRDQOUFUPNHN-WQLSENKSSA-N 0 0 321.289 1.752 50 30 DDEARN C#CCN(CC#N)C(=O)[C@@H]1CCCN(C(=O)NC2CCCC2)C1 ZINC000239667428 222210132 /nfs/dbraw/zinc/21/01/32/222210132.db2.gz BPYYGFMJDBTOBW-CQSZACIVSA-N 0 0 316.405 1.336 50 30 DDEARN N#C[C@H](NC(=O)[C@H]1C[C@H]1[N+](=O)[O-])c1cnn(-c2ccccc2)c1 ZINC000241588455 222211771 /nfs/dbraw/zinc/21/17/71/222211771.db2.gz PDHYHHAPJVFKMF-MELADBBJSA-N 0 0 311.301 1.218 50 30 DDEARN COCC[C@@](C)(C#N)NS(=O)(=O)c1ccc(F)c(OC)c1 ZINC000253393208 222249267 /nfs/dbraw/zinc/24/92/67/222249267.db2.gz GHPQICGSAWBJSP-ZDUSSCGKSA-N 0 0 316.354 1.431 50 30 DDEARN C#CCOc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 ZINC000008879321 275718517 /nfs/dbraw/zinc/71/85/17/275718517.db2.gz NKQSDKVGZSVKRS-UHFFFAOYSA-N 0 0 312.325 1.496 50 30 DDEARN CC(C)[C@@H]1N(c2c(C#N)c(=O)n(C)c(=O)n2C)CC12CCCC2 ZINC000328599464 276005187 /nfs/dbraw/zinc/00/51/87/276005187.db2.gz SFTOOIIKKBJRDV-ZDUSSCGKSA-N 0 0 316.405 1.361 50 30 DDEARN COC(=O)[C@@H]1C(=O)C(=CNc2ccncc2)C(=O)CC1(C)C ZINC000100734282 277343453 /nfs/dbraw/zinc/34/34/53/277343453.db2.gz MVNCKTJJRFRZRD-FUWURINLSA-N 0 0 302.330 1.735 50 30 DDEARN CC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2ccc(C#N)cc2)s1 ZINC000254765029 278283768 /nfs/dbraw/zinc/28/37/68/278283768.db2.gz RUUPDKBUONOQAD-UHFFFAOYSA-N 0 0 312.394 1.533 50 30 aggregator DDEARN Cc1nnc(N2C[C@@H](C)O[C@@]3(CCCOC3)C2)c(C#N)c1C ZINC000242302274 293844299 /nfs/dbraw/zinc/84/42/99/293844299.db2.gz YQZAWDGLVNGLGP-BZNIZROVSA-N 0 0 302.378 1.739 50 30 DDEARN Cc1cc(S(=O)(=O)N2CCOC[C@@]23CCOC3)ccc1C#N ZINC000241942361 301388729 /nfs/dbraw/zinc/38/87/29/301388729.db2.gz ULXIENKUJZCLIZ-HNNXBMFYSA-N 0 0 322.386 1.047 50 30 DDEARN N#C[C@H]1COCCN1C(=O)c1ccc(Br)c(F)c1 ZINC000096449670 303170069 /nfs/dbraw/zinc/17/00/69/303170069.db2.gz WLEMHFJGPIHJFW-VIFPVBQESA-N 0 0 313.126 1.953 50 30 DDEARN CCc1noc(C)c1NC(=O)N1C[C@H](C)O[C@@]2(CCOC2)C1 ZINC000328587781 484419224 /nfs/dbraw/zinc/41/92/24/484419224.db2.gz HXOYIAOMQFYZNN-BONVTDFDSA-N 0 0 309.366 1.971 50 30 DDEARN CCOc1ccc(NC(=NS(C)(=O)=O)NCCOC)cc1 ZINC000033116359 521031459 /nfs/dbraw/zinc/03/14/59/521031459.db2.gz JIVKSHMJSVZPQV-UHFFFAOYSA-N 0 0 315.395 1.049 50 30 DDEARN COCCn1nc(C)c(CNC(=O)C2(C#N)CCCC2)c1C ZINC000069849191 522145585 /nfs/dbraw/zinc/14/55/85/522145585.db2.gz BTXDGVPUNDGBIS-UHFFFAOYSA-N 0 0 304.394 1.847 50 30 DDEARN COc1ccc(OC)c(S(=O)(=O)N(CCC#N)CCC#N)c1 ZINC000033598170 524872146 /nfs/dbraw/zinc/87/21/46/524872146.db2.gz QFQYEDCUFDKKLN-UHFFFAOYSA-N 0 0 323.374 1.522 50 30 DDEARN N#C[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1ccccc1F ZINC000065535425 526497122 /nfs/dbraw/zinc/49/71/22/526497122.db2.gz QCFNEAVITZVWKF-OAHLLOKOSA-N 0 0 322.303 1.796 50 30 DDEARN C=CCOC[C@@H](O)CS(=O)(=O)Cc1ccc(Cl)cc1 ZINC000002874934 696006039 /nfs/dbraw/zinc/00/60/39/696006039.db2.gz KKWFBKLYOUOOQH-CYBMUJFWSA-N 0 0 304.795 1.818 50 30 DDEARN C#CCNC(=O)[C@@H]1CSCN1C(=O)/C=C/c1ccccc1 ZINC000097124358 696605127 /nfs/dbraw/zinc/60/51/27/696605127.db2.gz MTYBQNIHAQHNKG-VFNNOXKTSA-N 0 0 300.383 1.351 50 30 DDEARN C#CCCC1(CCC(=O)N2CCO[C@@H](c3cnn(C)c3)C2)N=N1 ZINC000888096427 709212216 /nfs/dbraw/zinc/21/22/16/709212216.db2.gz UXFXEROGIQIALG-CQSZACIVSA-N 0 0 315.377 1.676 50 30 DDEARN C#CCCC1(CCC(=O)N2CCC[C@H](N3CCOCC3)C2)N=N1 ZINC000952882149 775638966 /nfs/dbraw/zinc/63/89/66/775638966.db2.gz RZKIEZDUIGDHCR-HNNXBMFYSA-N 0 0 318.421 1.665 50 30 DDEARN C#CCCC1(CCC(=O)N[C@@H]2CCc3c(nnn3C)C2)N=N1 ZINC000952882670 775640479 /nfs/dbraw/zinc/64/04/79/775640479.db2.gz WWIFCARZZQOUCU-LLVKDONJSA-N 0 0 300.366 1.144 50 30 DDEARN C=CCN1C[C@H](C(=O)Nc2ccc(O)c(OC)c2)CCC1=O ZINC000952961125 775664603 /nfs/dbraw/zinc/66/46/03/775664603.db2.gz MKKOZKJDHWLADC-LLVKDONJSA-N 0 0 304.346 1.764 50 30 DDEARN N#Cc1ccc(F)cc1CN1CCC(CS(N)(=O)=O)CC1 ZINC000089992304 185275573 /nfs/dbraw/zinc/27/55/73/185275573.db2.gz IXUXMVQUUDJWQG-UHFFFAOYSA-N 0 0 311.382 1.198 50 30 DDEARN N#C[C@@]1(NC(=O)Cn2cc(-c3ccccc3)nn2)CCSC1 ZINC000095416877 185359202 /nfs/dbraw/zinc/35/92/02/185359202.db2.gz FXZJZHNKZYXRSJ-HNNXBMFYSA-N 0 0 313.386 1.461 50 30 DDEARN C[C@@]1(CO)CCC[C@H]1NS(=O)(=O)c1cccc(F)c1C#N ZINC000095442327 185366772 /nfs/dbraw/zinc/36/67/72/185366772.db2.gz LIRDCGRAXXNMFV-KGLIPLIRSA-N 0 0 312.366 1.527 50 30 DDEARN CCOCCC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000072284717 191104020 /nfs/dbraw/zinc/10/40/20/191104020.db2.gz JLIPPPYLIAKXOK-INIZCTEOSA-N 0 0 301.390 1.650 50 30 DDEARN CCNC(=O)Cc1sc(NN=C(C)c2ccccc2)nc1O ZINC000006594405 352118355 /nfs/dbraw/zinc/11/83/55/352118355.db2.gz QLEUGULYDGUAQY-SGEFVQMOSA-N 0 0 318.402 1.524 50 30 DDEARN Cn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000000138247 180704973 /nfs/dbraw/zinc/70/49/73/180704973.db2.gz VUMASJYMOOLHRQ-UHFFFAOYSA-N 0 0 319.415 1.968 50 30 DDEARN CCc1nc([C@H]2CCCN2CC(=O)NC2(C#N)CCCC2)no1 ZINC000075573241 353368769 /nfs/dbraw/zinc/36/87/69/353368769.db2.gz DDXWUYDSEZREGC-GFCCVEGCSA-N 0 0 317.393 1.721 50 30 DDEARN N#Cc1ccsc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1 ZINC000078788911 353532409 /nfs/dbraw/zinc/53/24/09/353532409.db2.gz CSDZSMHMMYBFKM-QWHCGFSZSA-N 0 0 305.403 1.291 50 30 DDEARN CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC#N)cc1 ZINC000003372316 181012303 /nfs/dbraw/zinc/01/23/03/181012303.db2.gz RVBQZWWNFVBDPO-JXMROGBWSA-N 0 0 322.386 1.797 50 30 DDEARN Cc1nc([C@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)no1 ZINC000107046781 353943264 /nfs/dbraw/zinc/94/32/64/353943264.db2.gz UYOCTVCCGRTIFL-IUODEOHRSA-N 0 0 303.366 1.323 50 30 DDEARN Cc1nc2[nH]cnn2c(=O)c1CCOC(=O)c1ccc(C#N)cc1 ZINC000143344870 354149537 /nfs/dbraw/zinc/14/95/37/354149537.db2.gz IOFNKJNABWWIJV-UHFFFAOYSA-N 0 0 323.312 1.410 50 30 DDEARN Cc1cc(C2N=NC(=S)N2N=Cc2cccc(O)c2)n[nH]1 ZINC000004727805 181143929 /nfs/dbraw/zinc/14/39/29/181143929.db2.gz WKGQDBABIBUEHE-VGOFMYFVSA-N 0 0 300.347 1.853 50 30 DDEARN CC1=C(C(=O)OCCC#N)[C@H](c2ccccc2F)NC(=O)N1 ZINC000004854802 181163806 /nfs/dbraw/zinc/16/38/06/181163806.db2.gz XMDLYCNSPIBIIM-ZDUSSCGKSA-N 0 0 303.293 1.910 50 30 DDEARN N#Cc1ccccc1NC(=O)C[C@H]([NH2+]Cc1cccnc1)C(=O)[O-] ZINC000005258620 181222689 /nfs/dbraw/zinc/22/26/89/181222689.db2.gz COJIKSHPJBOJJB-HNNXBMFYSA-N 0 0 324.340 1.525 50 30 DDEARN CC(=O)Oc1c(C)cc(OC/C=N/NC(N)=S)c(C)c1C ZINC000005679092 181271552 /nfs/dbraw/zinc/27/15/52/181271552.db2.gz 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Cc1ccccc1OC[C@@H](O)C(=O)N1CCC(C)(C#N)CC1 ZINC000215714426 545650727 /nfs/dbraw/zinc/65/07/27/545650727.db2.gz WMNKUTVTHLUNRU-CQSZACIVSA-N 0 0 302.374 1.887 50 30 DDEARN CN(C)c1cc(=NN=Cc2cccc(O)c2)nc(N(C)C)[nH]1 ZINC000005004159 696011631 /nfs/dbraw/zinc/01/16/31/696011631.db2.gz QGTIBADILMGEDL-MHWRWJLKSA-N 0 0 300.366 1.760 50 30 DDEARN C[C@H]1CN(C(=O)NOCCC(F)(F)F)C[C@H](C)N1CC#N ZINC000864095524 706065803 /nfs/dbraw/zinc/06/58/03/706065803.db2.gz PIEZFIXRBXUQGW-UWVGGRQHSA-N 0 0 308.304 1.498 50 30 DDEARN C=CCN(C)c1nnc([C@H]2CCCCO2)n1C[C@@H]1COCCO1 ZINC000888101097 709213807 /nfs/dbraw/zinc/21/38/07/709213807.db2.gz ZRHFAMDKKSVHAY-ZIAGYGMSSA-N 0 0 322.409 1.557 50 30 DDEARN C=CCN(C)CCN(CC)S(=O)(=O)c1c(C)nn(C)c1C ZINC000585115097 771948118 /nfs/dbraw/zinc/94/81/18/771948118.db2.gz MKQLBGIZYSLLRV-UHFFFAOYSA-N 0 0 314.455 1.165 50 30 DDEARN C#CC[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1 ZINC000585114876 771948159 /nfs/dbraw/zinc/94/81/59/771948159.db2.gz DEJRSUFOMRKLRS-JTQLQIEISA-N 0 0 318.192 1.112 50 30 DDEARN C#CCCC1(CCC(=O)N2CCC[C@H](Cn3cncn3)C2)N=N1 ZINC000952879340 775629868 /nfs/dbraw/zinc/62/98/68/775629868.db2.gz DFXBHJCOBVNFIR-AWEZNQCLSA-N 0 0 314.393 1.872 50 30 DDEARN C#CCCC1(CCC(=O)N2CCO[C@@H]([C@@H]3CCCO3)C2)N=N1 ZINC000952881197 775634760 /nfs/dbraw/zinc/63/47/60/775634760.db2.gz LLUNCCGMDORWQA-UONOGXRCSA-N 0 0 305.378 1.749 50 30 DDEARN C#CCCC1(CCC(=O)N2CCC[C@@H]2c2nncn2C)N=N1 ZINC000952881449 775636996 /nfs/dbraw/zinc/63/69/96/775636996.db2.gz NCTULXBJBRVIMW-GFCCVEGCSA-N 0 0 300.366 1.834 50 30 DDEARN C=CCOc1ccc(C(=O)N[C@@H]2CC[S@@](=O)C2)cc1OC ZINC000078963709 185135900 /nfs/dbraw/zinc/13/59/00/185135900.db2.gz YTOLGNRLOWMFLJ-GTJPDFRWSA-N 0 0 309.387 1.511 50 30 DDEARN N#Cc1ccc(N2CCN(C(=O)C[C@H]3CCCO3)CC2)nc1 ZINC000065541985 539033118 /nfs/dbraw/zinc/03/31/18/539033118.db2.gz IPXPERVSJDDSKW-CQSZACIVSA-N 0 0 300.362 1.171 50 30 DDEARN CC(=O)N1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000083321034 185221995 /nfs/dbraw/zinc/22/19/95/185221995.db2.gz KQTRSJGIZXLUJW-UHFFFAOYSA-N 0 0 311.403 1.959 50 30 DDEARN C[C@@H](CC#N)N(C)S(=O)(=O)c1cnn(C2CCOCC2)c1 ZINC000095432598 185363739 /nfs/dbraw/zinc/36/37/39/185363739.db2.gz LQNYRQAZLZGSNT-NSHDSACASA-N 0 0 312.395 1.157 50 30 DDEARN CN(c1ccn(C)n1)[C@@H]1CCN(c2sccc2C#N)C1=O ZINC000299394189 530037721 /nfs/dbraw/zinc/03/77/21/530037721.db2.gz RSUPTVZOTLTPTG-LLVKDONJSA-N 0 0 301.375 1.595 50 30 DDEARN N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1cccs1 ZINC000019534967 352169047 /nfs/dbraw/zinc/16/90/47/352169047.db2.gz GSHGLBQVZPQDMA-UHFFFAOYSA-N 0 0 315.383 1.713 50 30 DDEARN COC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccccc1Cl ZINC000072467763 191174093 /nfs/dbraw/zinc/17/40/93/191174093.db2.gz FXSJKOVJSJMXAR-LBPRGKRZSA-N 0 0 304.737 1.858 50 30 DDEARN Cc1nc(CN2CCC[C@@H](N(C)c3ncccc3C#N)C2)no1 ZINC000071859516 353192880 /nfs/dbraw/zinc/19/28/80/353192880.db2.gz WAYNWPYQIUOBNH-CQSZACIVSA-N 0 0 312.377 1.746 50 30 DDEARN Cn1ncc2c3nc(CO/N=C/c4ccccc4)nn3cnc21 ZINC000002420039 180923288 /nfs/dbraw/zinc/92/32/88/180923288.db2.gz QCMFOUJVMNJUMZ-CNHKJKLMSA-N 0 0 307.317 1.562 50 30 DDEARN C=CCN=C1NN=C(c2cn(-c3ccc(F)cc3)nn2)CS1 ZINC000075080568 353346089 /nfs/dbraw/zinc/34/60/89/353346089.db2.gz YGHCBGFUSVRINJ-UHFFFAOYSA-N 0 0 316.365 1.989 50 30 DDEARN Cc1c(CN2CCN(Cc3cccnc3)CC2)cc(C#N)n1C ZINC000097375349 353919597 /nfs/dbraw/zinc/91/95/97/353919597.db2.gz NEBJBFVBXRJAMZ-UHFFFAOYSA-N 0 0 309.417 1.918 50 30 DDEARN C#CCCN1CCN(C(=O)c2ccc3c(c2)COCO3)CC1 ZINC000073228447 191296140 /nfs/dbraw/zinc/29/61/40/191296140.db2.gz BUHUCUFWSNLXMN-UHFFFAOYSA-N 0 0 300.358 1.334 50 30 DDEARN C#CCN(Cc1nnc(-c2ccccc2)s1)S(=O)(=O)CC ZINC000194656827 354294311 /nfs/dbraw/zinc/29/43/11/354294311.db2.gz KZNYNMQIRJTZQJ-UHFFFAOYSA-N 0 0 321.427 1.990 50 30 DDEARN Cc1ccc2nc(C3C(O)=CN(C[C@H]4CCCO4)C3=N)[nH]c2c1 ZINC000005182881 181214260 /nfs/dbraw/zinc/21/42/60/181214260.db2.gz DJMKNTJAXOOCIF-LLVKDONJSA-N 0 0 312.373 1.562 50 30 DDEARN CO/N=C(/CNS(=O)(=O)N(C)C)c1ccc(Cl)cc1 ZINC000005719573 181276105 /nfs/dbraw/zinc/27/61/05/181276105.db2.gz SYWCMLVEVBUMCM-KAMYIIQDSA-N 0 0 305.787 1.087 50 30 DDEARN O=C(NCCc1cn[nH]c1)N1CCC(N2CCCCC2=O)CC1 ZINC000329637850 223007636 /nfs/dbraw/zinc/00/76/36/223007636.db2.gz YSDHGRVYXQANHT-UHFFFAOYSA-N 0 0 319.409 1.343 50 30 DDEARN N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@@H]2CCC[NH2+]C2)c(F)c1 ZINC000237708506 202333031 /nfs/dbraw/zinc/33/30/31/202333031.db2.gz SNFALBSZKJGYHH-SECBINFHSA-N 0 0 315.345 1.114 50 30 DDEARN C#CCNC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000007479124 181469538 /nfs/dbraw/zinc/46/95/38/181469538.db2.gz LURJOLPVZCBTSA-JTQLQIEISA-N 0 0 315.398 1.332 50 30 DDEARN CN(CC#N)S(=O)(=O)c1ccc(Br)c(F)c1 ZINC000095939312 193451763 /nfs/dbraw/zinc/45/17/63/193451763.db2.gz WLQHSNUNRLDUSD-UHFFFAOYSA-N 0 0 307.144 1.732 50 30 DDEARN C[C@@H]1[C@H](C)S(=O)(=O)CCN1C(=O)/C=C/c1cccc(C#N)c1 ZINC000096412805 193625536 /nfs/dbraw/zinc/62/55/36/193625536.db2.gz IRNMSTYDFXLVSY-VWWYUBIBSA-N 0 0 318.398 1.605 50 30 DDEARN C#CCNC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 ZINC000012533068 181771923 /nfs/dbraw/zinc/77/19/23/181771923.db2.gz WBVDQPZGEAISFP-UHFFFAOYSA-N 0 0 303.337 1.493 50 30 DDEARN CC(C)CNC(=O)c1cccc(S(=O)(=O)NCCC#N)c1 ZINC000012806490 181799749 /nfs/dbraw/zinc/79/97/49/181799749.db2.gz JZCMABFIOCONEG-UHFFFAOYSA-N 0 0 309.391 1.264 50 30 DDEARN O=[N+]([O-])N=C1NCN(Cc2ccco2)CN1Cc1ccco1 ZINC000015835975 182020469 /nfs/dbraw/zinc/02/04/69/182020469.db2.gz JVPFLGAVHMWNSY-UHFFFAOYSA-N 0 0 305.294 1.243 50 30 DDEARN CCS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@H](C#N)C2)cc1 ZINC000020295075 182204082 /nfs/dbraw/zinc/20/40/82/182204082.db2.gz LAVRBKDYJZSYQM-GFCCVEGCSA-N 0 0 321.402 1.824 50 30 DDEARN N#Cc1c(N)n[nH]c1CCCNc1nccc(C(F)(F)F)n1 ZINC000024054406 182373526 /nfs/dbraw/zinc/37/35/26/182373526.db2.gz IVNDZOPCAJSSTA-UHFFFAOYSA-N 0 0 311.271 1.717 50 30 DDEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCO[C@@H](C)C1 ZINC000036723538 182837755 /nfs/dbraw/zinc/83/77/55/182837755.db2.gz BISXTCCFDQZVGP-LBPRGKRZSA-N 0 0 304.394 1.594 50 30 DDEARN N#Cc1cn(C2CC2)c(=O)n(Cc2cc(-c3ccco3)on2)c1=O ZINC000040497982 183082099 /nfs/dbraw/zinc/08/20/99/183082099.db2.gz WOWMBFMVXSYSRY-UHFFFAOYSA-N 0 0 324.296 1.513 50 30 DDEARN Cc1noc([C@@H]2CN(c3nnc(C)c(C)c3C#N)CCN2C)n1 ZINC000284666099 218123120 /nfs/dbraw/zinc/12/31/20/218123120.db2.gz WEXDVXPKEZTFFC-ZDUSSCGKSA-N 0 0 313.365 1.150 50 30 DDEARN N#Cc1cccnc1N1CCCN(C(=O)C[C@H]2CCCO2)CC1 ZINC000055742046 183995921 /nfs/dbraw/zinc/99/59/21/183995921.db2.gz URQMUYYZZPEANH-OAHLLOKOSA-N 0 0 314.389 1.561 50 30 DDEARN CNS(=O)(=O)c1cccc(C(=O)/C=C\c2cccnc2)c1 ZINC000056664353 184016998 /nfs/dbraw/zinc/01/69/98/184016998.db2.gz IKWABCCAVDANSS-FPLPWBNLSA-N 0 0 302.355 1.886 50 30 DDEARN C#CCNC(=O)N1CCN(C(=O)c2ccc(C)c(OC)c2)CC1 ZINC000058210710 184088691 /nfs/dbraw/zinc/08/86/91/184088691.db2.gz KTBNEHSXGOANQT-UHFFFAOYSA-N 0 0 315.373 1.104 50 30 DDEARN CCc1[nH]c(C(=O)N[C@@H](C#N)[C@@H]2CCOC2)c(C)c1C(=O)OC ZINC000058420125 184116076 /nfs/dbraw/zinc/11/60/76/184116076.db2.gz MNJSFOPDHNEXRQ-PWSUYJOCSA-N 0 0 319.361 1.331 50 30 DDEARN C=CCNC(=O)c1nn(-c2ccc(F)c(F)c2)c(OC)cc1=O ZINC000065197973 184314311 /nfs/dbraw/zinc/31/43/11/184314311.db2.gz MYJNVNBLTALPCD-UHFFFAOYSA-N 0 0 321.283 1.435 50 30 DDEARN CCN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)[C@@H](C)C1=O ZINC000065387364 184333892 /nfs/dbraw/zinc/33/38/92/184333892.db2.gz OAVFYEAYTODPDZ-HNNXBMFYSA-N 0 0 314.429 1.862 50 30 DDEARN N#Cc1ccc(OCC(=O)N2CCC[C@H](n3cccn3)C2)cc1 ZINC000065625530 184375698 /nfs/dbraw/zinc/37/56/98/184375698.db2.gz MVTYLTXMICFTFH-HNNXBMFYSA-N 0 0 310.357 1.997 50 30 DDEARN Cc1cc(C(=O)N[C@H](C#N)[C@@H]2CCOC2)nn1-c1ccccc1 ZINC000069451879 184515632 /nfs/dbraw/zinc/51/56/32/184515632.db2.gz WQUTVRUFQXTJAK-CZUORRHYSA-N 0 0 310.357 1.839 50 30 DDEARN CC(=O)N1CCN(CCNc2c(F)cc(C#N)cc2F)CC1 ZINC000069351656 184508836 /nfs/dbraw/zinc/50/88/36/184508836.db2.gz UVJJYFSQNJRMAB-UHFFFAOYSA-N 0 0 308.332 1.412 50 30 DDEARN CCOC(=O)[C@H]1CCCN1CC(=O)Nc1oc(C)c(C)c1C#N ZINC000120307686 195139735 /nfs/dbraw/zinc/13/97/35/195139735.db2.gz KFYRLCRFMPSMPD-CYBMUJFWSA-N 0 0 319.361 1.734 50 30 DDEARN N#CC1(NC(=O)CSc2nnc(C3CC3)n2N)CCCCC1 ZINC000008133507 257230109 /nfs/dbraw/zinc/23/01/09/257230109.db2.gz OITYRMZBEHGQTD-UHFFFAOYSA-N 0 0 320.422 1.304 50 30 DDEARN Fc1cnc(N=NCc2ccccn2)nc1N1CCOCC1 ZINC000008569912 257213180 /nfs/dbraw/zinc/21/31/80/257213180.db2.gz JMENRRPGZMLQFF-GIJQJNRQSA-N 0 0 302.313 1.293 50 30 DDEARN N#Cc1ccc(OCCn2c(=O)onc2-c2cnccn2)cc1 ZINC000058306706 257270134 /nfs/dbraw/zinc/27/01/34/257270134.db2.gz ONVQFWACRUJICB-UHFFFAOYSA-N 0 0 309.285 1.244 50 30 DDEARN C#CCCCOC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 ZINC000071913744 184902958 /nfs/dbraw/zinc/90/29/58/184902958.db2.gz OZEOAWANAWKUBO-UKRRQHHQSA-N 0 0 303.362 1.286 50 30 DDEARN COc1cc(C#N)c(NC(=O)CN2CCCCC2)cc1OC ZINC000001422812 406669268 /nfs/dbraw/zinc/66/92/68/406669268.db2.gz OENBQEAAMUJGIB-UHFFFAOYSA-N 0 0 303.362 2.000 50 30 DDEARN CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O ZINC000002581683 406689499 /nfs/dbraw/zinc/68/94/99/406689499.db2.gz WWURDPCILFJHQC-CAOOACKPSA-N 0 0 312.333 1.171 50 30 DDEARN CCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1C(=O)OC ZINC000002836961 406701781 /nfs/dbraw/zinc/70/17/81/406701781.db2.gz XECJTWCTFZJGFW-UHFFFAOYSA-N 0 0 314.301 1.289 50 30 DDEARN COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3Cl)[C@@]21C#N ZINC000005558217 406731393 /nfs/dbraw/zinc/73/13/93/406731393.db2.gz QMTMZPSANILMRC-XBFCOCLRSA-N 0 0 316.748 1.775 50 30 DDEARN Cc1cc2c(c(Br)c1)NC(=O)/C2=N\NC(N)=S ZINC000005730413 406736361 /nfs/dbraw/zinc/73/63/61/406736361.db2.gz VNOHIRYHHPRQMT-UHFFFAOYSA-N 0 0 313.180 1.247 50 30 DDEARN N#CCCNS(=O)(=O)c1ccc(C(=O)NC2CCCC2)cc1 ZINC000007134165 406750852 /nfs/dbraw/zinc/75/08/52/406750852.db2.gz YEZYUBHIRAOSHR-UHFFFAOYSA-N 0 0 321.402 1.551 50 30 DDEARN CC(C)NC(=O)CN(C)[C@H](C)C(=O)Nc1ccccc1C#N ZINC000007923699 406772765 /nfs/dbraw/zinc/77/27/65/406772765.db2.gz BNWAIQNFPXIIIH-GFCCVEGCSA-N 0 0 302.378 1.342 50 30 DDEARN Cc1cc([N+](=O)[O-])cnc1N1CCN(c2cc(C#N)ccn2)CC1 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ZINC000012534376 406846863 /nfs/dbraw/zinc/84/68/63/406846863.db2.gz KGUJCWUBFALWLZ-UHFFFAOYSA-N 0 0 313.382 1.768 50 30 DDEARN CC(C)(C)NC(=O)CN1CCN(c2cccc(F)c2C#N)CC1 ZINC000012542483 406846966 /nfs/dbraw/zinc/84/69/66/406846966.db2.gz AFNPAZSSSDKKJM-UHFFFAOYSA-N 0 0 318.396 1.734 50 30 DDEARN C[C@H](C#N)CN(C)[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1 ZINC000071824943 406847566 /nfs/dbraw/zinc/84/75/66/406847566.db2.gz FHQYUDWGYMEQOF-CVEARBPZSA-N 0 0 314.433 1.815 50 30 DDEARN C=CCNC(=S)N[C@@H](CC(=O)OC)c1ccc2c(c1)OCO2 ZINC000013598708 406864786 /nfs/dbraw/zinc/86/47/86/406864786.db2.gz QHTOJMNRQZDMFX-NSHDSACASA-N 0 0 322.386 1.670 50 30 DDEARN Cc1nnc(NCCc2nc(-c3ccco3)n[nH]2)c(C#N)c1C ZINC000071910612 406866161 /nfs/dbraw/zinc/86/61/61/406866161.db2.gz JPHMTEVBKPBRDR-UHFFFAOYSA-N 0 0 309.333 1.998 50 30 DDEARN C#CCN1CCCC[C@@H]1C(=O)N1CCC[C@H](n2ccnc2)C1 ZINC000072254970 406876121 /nfs/dbraw/zinc/87/61/21/406876121.db2.gz DRQCACKDDGQURP-JKSUJKDBSA-N 0 0 300.406 1.534 50 30 DDEARN C#CCN(CC#CC)C(=O)Cn1cccc(C(F)(F)F)c1=O ZINC000072297000 406879067 /nfs/dbraw/zinc/87/90/67/406879067.db2.gz QKJYSEUEHSRMFT-UHFFFAOYSA-N 0 0 310.275 1.352 50 30 DDEARN Cc1nnc(N2CCN(Cc3ccncc3)CC2)c(C#N)c1C ZINC000024054159 406891665 /nfs/dbraw/zinc/89/16/65/406891665.db2.gz DYNWXVILXQZNDD-UHFFFAOYSA-N 0 0 308.389 1.682 50 30 DDEARN N#Cc1ccccc1OCC(=O)Nc1nc(CC(N)=O)cs1 ZINC000071810150 406845134 /nfs/dbraw/zinc/84/51/34/406845134.db2.gz IONIIBMVPIXJAA-UHFFFAOYSA-N 0 0 316.342 1.060 50 30 DDEARN Cc1csc(CCNS(=O)(=O)c2cccc(C#N)c2)n1 ZINC000028046871 406915262 /nfs/dbraw/zinc/91/52/62/406915262.db2.gz TUCSYJSJGGYFEV-UHFFFAOYSA-N 0 0 307.400 1.844 50 30 DDEARN N#Cc1ccc(N2CCC(C(=O)Nc3c[nH]ccc3=O)CC2)nc1 ZINC000040555046 407004136 /nfs/dbraw/zinc/00/41/36/407004136.db2.gz VSIXJUNITQDDGJ-UHFFFAOYSA-N 0 0 323.356 1.497 50 30 DDEARN Cc1c(NCC(=O)N[C@@](C)(C#N)C2CC2)cccc1C(N)=O ZINC000055839485 407207833 /nfs/dbraw/zinc/20/78/33/407207833.db2.gz BYJDPYKUCMFGNI-INIZCTEOSA-N 0 0 300.362 1.314 50 30 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DDEARN C=CCN1C(=S)NN[C@@]1(O)c1cccc(Br)c1 ZINC000067321222 407271142 /nfs/dbraw/zinc/27/11/42/407271142.db2.gz MPULVMRQTIIFMB-NSHDSACASA-N 0 0 314.208 1.432 50 30 DDEARN C#CC[C@@H](NC(=O)Cc1ccc(Br)cc1C)C(N)=O ZINC000096497116 407273527 /nfs/dbraw/zinc/27/35/27/407273527.db2.gz PLLQCTKQRRNVGA-GFCCVEGCSA-N 0 0 323.190 1.293 50 30 DDEARN C[C@@H]1CN(c2nc3c(cc2C#N)CCCC3)CCS1(=O)=O ZINC000097142356 407282916 /nfs/dbraw/zinc/28/29/16/407282916.db2.gz HGOZYOXHGPNAJV-LLVKDONJSA-N 0 0 305.403 1.455 50 30 DDEARN CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]21 ZINC000100742694 407308340 /nfs/dbraw/zinc/30/83/40/407308340.db2.gz QONYNSMAVSRIRD-IQTKDTSISA-N 0 0 304.342 1.961 50 30 DDEARN CC1(C)O[C@@H]2[C@H](C#N)O[C@H](COC(=O)c3ccccc3)[C@@H]2O1 ZINC000252632660 408807058 /nfs/dbraw/zinc/80/70/58/408807058.db2.gz VWDYAAUYNGIMEZ-DGAVXFQQSA-N 0 0 303.314 1.654 50 30 DDEARN Cc1nsc(N2CCN(Cc3ccn(C)n3)CC2)c1C#N ZINC000289411468 409265211 /nfs/dbraw/zinc/26/52/11/409265211.db2.gz 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C#CCSc1ncc(S(=O)(=O)c2ccccc2)c(O)n1 ZINC000013394760 406861108 /nfs/dbraw/zinc/86/11/08/406861108.db2.gz MWPBAVZRZBVJHV-UHFFFAOYSA-N 0 0 306.368 1.740 50 30 DDEARN C#CCOc1ccc(NC(=O)CCn2cc([N+](=O)[O-])cn2)cc1 ZINC000071888148 406862873 /nfs/dbraw/zinc/86/28/73/406862873.db2.gz ZJWSEFVTWYPEML-UHFFFAOYSA-N 0 0 314.301 1.832 50 30 DDEARN COC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c(C#N)cnn21 ZINC000013645124 406864761 /nfs/dbraw/zinc/86/47/61/406864761.db2.gz SEKHUPSCHWKLIP-UHFFFAOYSA-N 0 0 310.317 1.405 50 30 DDEARN Cc1nn(CC(=N)NOC(=O)c2cccs2)c(C)c1[N+](=O)[O-] ZINC000036612150 406980223 /nfs/dbraw/zinc/98/02/23/406980223.db2.gz ZBKZFEAPDVOGCR-UHFFFAOYSA-N 0 0 323.334 1.599 50 30 DDEARN N#Cc1ccnc(N2CCN(C(=O)NCc3cccnc3)CC2)c1 ZINC000043644090 407019426 /nfs/dbraw/zinc/01/94/26/407019426.db2.gz SGKPNEINBQGFOS-UHFFFAOYSA-N 0 0 322.372 1.380 50 30 DDEARN COc1nccc(N2CCN(c3ncccc3C)CC2)c1C#N ZINC000077288035 406983728 /nfs/dbraw/zinc/98/37/28/406983728.db2.gz MGYANASHHAFFOJ-UHFFFAOYSA-N 0 0 309.373 1.992 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ZINC000006553100 181354361 /nfs/dbraw/zinc/35/43/61/181354361.db2.gz NKUJEOYSXZLFNP-UHFFFAOYSA-N 0 0 321.289 1.132 50 30 DDEARN C#CCCOc1ccc(CN2C[C@@H](C)O[C@@H](C(N)=O)C2)cc1 ZINC000092007261 193141122 /nfs/dbraw/zinc/14/11/22/193141122.db2.gz UBIFYELARMPSNS-CZUORRHYSA-N 0 0 302.374 1.163 50 30 DDEARN C=CC[C@@]1(CO)CCCN(C(=O)c2noc(C)c2COC)C1 ZINC000092097472 193157256 /nfs/dbraw/zinc/15/72/56/193157256.db2.gz OMAGKAIHJCTHLX-MRXNPFEDSA-N 0 0 308.378 1.920 50 30 DDEARN COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C#N)cc1 ZINC000007157053 181443560 /nfs/dbraw/zinc/44/35/60/181443560.db2.gz OFKONNAGVCHTOM-CQSZACIVSA-N 0 0 315.329 1.376 50 30 DDEARN C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1nccs1 ZINC000007462700 181468069 /nfs/dbraw/zinc/46/80/69/181468069.db2.gz BDVDWEVNUBGGLJ-ZCFIWIBFSA-N 0 0 306.376 1.506 50 30 DDEARN N#Cc1ccnc(N2CCN(C(=O)/C=C\c3ccco3)CC2)c1 ZINC000096157896 193554951 /nfs/dbraw/zinc/55/49/51/193554951.db2.gz FBSWZQRHVJMCPQ-ARJAWSKDSA-N 0 0 308.341 1.908 50 30 DDEARN C=CCNC(=O)NC(=O)CSc1nnc(NC2CC2)s1 ZINC000012805954 181799752 /nfs/dbraw/zinc/79/97/52/181799752.db2.gz HAJAOZQZTYYGGF-UHFFFAOYSA-N 0 0 313.408 1.216 50 30 DDEARN CC[C@@H](C)N(CC(=O)OC)S(=O)(=O)c1cccc(C)c1C#N ZINC000282708536 217192528 /nfs/dbraw/zinc/19/25/28/217192528.db2.gz SSEYOJNFYDFCSY-GFCCVEGCSA-N 0 0 324.402 1.829 50 30 DDEARN N/C(=N\OCc1ccc(Cl)c(Cl)c1)c1nonc1N ZINC000015856719 182021466 /nfs/dbraw/zinc/02/14/66/182021466.db2.gz XTTPIUGTWLYEOX-UHFFFAOYSA-N 0 0 302.121 1.796 50 30 DDEARN Cc1c(C(=O)ONC(=N)c2ccncc2)cccc1[N+](=O)[O-] ZINC000018093521 182092547 /nfs/dbraw/zinc/09/25/47/182092547.db2.gz ABNPJIVPDOCCTD-UHFFFAOYSA-N 0 0 300.274 1.776 50 30 DDEARN C[C@@H]1CCc2c(C#N)c(NC(=O)C(=O)NCCCO)sc2C1 ZINC000020100205 182186717 /nfs/dbraw/zinc/18/67/17/182186717.db2.gz JIYVTKGEYPMGPY-SECBINFHSA-N 0 0 321.402 1.182 50 30 DDEARN C#CCNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000021903293 182297404 /nfs/dbraw/zinc/29/74/04/182297404.db2.gz JYLAECCOXGWWDF-UHFFFAOYSA-N 0 0 306.387 1.224 50 30 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302.378 1.709 50 30 DDEARN CCc1ncc(C(=O)NCCNc2ncccc2C#N)s1 ZINC000065109296 184310779 /nfs/dbraw/zinc/31/07/79/184310779.db2.gz GHEWZVOFFZEAOD-UHFFFAOYSA-N 0 0 301.375 1.814 50 30 DDEARN C=CCN1C(=O)C(=O)N(Cc2ncc(-c3cccs3)o2)C1=O ZINC000067428223 184466224 /nfs/dbraw/zinc/46/62/24/184466224.db2.gz FVDHQMWDCHVDOA-UHFFFAOYSA-N 0 0 317.326 1.880 50 30 DDEARN CCc1c(C)sc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1C#N ZINC000068677782 184496804 /nfs/dbraw/zinc/49/68/04/184496804.db2.gz IDUSXRPKQPRADC-SECBINFHSA-N 0 0 312.416 1.864 50 30 DDEARN N#CC1(C(=O)N[C@@H](c2ccccc2)[C@H]2C[C@@H](O)C2)CCOCC1 ZINC000219602691 257274080 /nfs/dbraw/zinc/27/40/80/257274080.db2.gz NYEBQFAAOXPGOW-JYJNAYRXSA-N 0 0 314.385 1.935 50 30 DDEARN C#CCN1CCN(C(=O)[C@@H](C)CC(=O)c2cccc(F)c2)CC1 ZINC000096426505 221483628 /nfs/dbraw/zinc/48/36/28/221483628.db2.gz OBQFYTRJDBYDEM-AWEZNQCLSA-N 0 0 316.376 1.812 50 30 DDEARN C=CC[C@@H](C)NC(=O)N1CCC(N(C)S(=O)(=O)CC)CC1 ZINC000116971998 221522339 /nfs/dbraw/zinc/52/23/39/221522339.db2.gz 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CN(C(=O)COC(=O)c1cccn1C)C1(C#N)CCCCC1 ZINC000004414986 181108050 /nfs/dbraw/zinc/10/80/50/181108050.db2.gz VLUUPRZBQWLZGG-UHFFFAOYSA-N 0 0 303.362 1.867 50 30 DDEARN N#Cc1c[nH]c(C(=O)NC[C@H]2CC(=O)N(C3CCCC3)C2)c1 ZINC000584895613 354796098 /nfs/dbraw/zinc/79/60/98/354796098.db2.gz UOYRLSSXZIPPSS-GFCCVEGCSA-N 0 0 300.362 1.407 50 30 DDEARN N#Cc1c2c(sc1NC(=O)C1=NNC(=O)CC1)CCCC2 ZINC000005973784 283082646 /nfs/dbraw/zinc/08/26/46/283082646.db2.gz IPKBPSBXWVKZJJ-UHFFFAOYSA-N 0 0 302.359 1.703 50 30 DDEARN CC#CC(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1 ZINC000239672520 202454637 /nfs/dbraw/zinc/45/46/37/202454637.db2.gz BTNYIMVNSZEFHN-UHFFFAOYSA-N 0 0 318.324 1.619 50 30 DDEARN CCOC(=O)CON=C(Nc1ccc(C)cc1)c1nonc1N ZINC000006491957 181345447 /nfs/dbraw/zinc/34/54/47/181345447.db2.gz BKEFLZIOSCMJFR-UHFFFAOYSA-N 0 0 319.321 1.314 50 30 DDEARN N#Cc1cccc(C(=O)N2CC(N3C(=O)CSC3=O)C2)c1 ZINC000206954629 201431878 /nfs/dbraw/zinc/43/18/78/201431878.db2.gz VRHDVEIWBNKKPV-UHFFFAOYSA-N 0 0 301.327 1.078 50 30 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CC(=O)N1CCC(NC(=O)N2CCC[C@H](OCC3CC3)C2)CC1 ZINC000330215731 526524568 /nfs/dbraw/zinc/52/45/68/526524568.db2.gz MRMJGCASICYWNE-INIZCTEOSA-N 0 0 323.437 1.802 50 30 DDEARN Nc1ncnc(N=NCc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000254481989 698407440 /nfs/dbraw/zinc/40/74/40/698407440.db2.gz XUDXXYSYYBXDTI-UHFFFAOYSA-N 0 0 303.238 1.321 50 30 DDEARN CC(C)(O)C#Cc1ccc(C(=O)NCc2cc(=O)[nH]cn2)cc1 ZINC000952985524 721532484 /nfs/dbraw/zinc/53/24/84/721532484.db2.gz WKHFUKBDQMXFGI-UHFFFAOYSA-N 0 0 311.341 1.235 50 30 DDEARN N#Cc1ccc(OCC(=O)NC[C@H]2COc3ccccc3O2)cc1 ZINC000006839863 190624091 /nfs/dbraw/zinc/62/40/91/190624091.db2.gz PEZXUJSUHFPJOG-HNNXBMFYSA-N 0 0 324.336 1.893 50 30 DDEARN CN1c2ccccc2N(C)C1=C1C(=N)N2CSC[C@@H]2C1=O ZINC000334157815 529833170 /nfs/dbraw/zinc/83/31/70/529833170.db2.gz QKPYTEYSQMQZFG-LLVKDONJSA-N 0 0 300.387 1.719 50 30 DDEARN C#Cc1cccc(NC(=O)N2CCN(C[C@@H]3CCCO3)CC2)c1 ZINC000069704672 190805864 /nfs/dbraw/zinc/80/58/64/190805864.db2.gz ATLNCQRMTFMALX-KRWDZBQOSA-N 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CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@H](C)C#N ZINC000005083735 406731785 /nfs/dbraw/zinc/73/17/85/406731785.db2.gz PMGKWJZVULZCPY-MRVPVSSYSA-N 0 0 310.404 1.708 50 30 DDEARN C#CCNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 ZINC000069596114 406740399 /nfs/dbraw/zinc/74/03/99/406740399.db2.gz BIFSKBHHXYDNML-QGZVFWFLSA-N 0 0 322.364 1.916 50 30 DDEARN N#Cc1ccc(OC[C@H](O)CN2CCc3cncnc3C2)cc1 ZINC000069632826 406748061 /nfs/dbraw/zinc/74/80/61/406748061.db2.gz XFEPBSIPJRZNGC-OAHLLOKOSA-N 0 0 310.357 1.146 50 30 DDEARN C=CCNC(=O)CN1CCN(c2cccc(Cl)c2C#N)CC1 ZINC000069698704 406757662 /nfs/dbraw/zinc/75/76/62/406757662.db2.gz ISMNFJSHNJQVNQ-UHFFFAOYSA-N 0 0 318.808 1.636 50 30 DDEARN N#C[C@H]1CN(C(=O)CCc2cnn(-c3ccccc3)c2)CCO1 ZINC000069703217 406759558 /nfs/dbraw/zinc/75/95/58/406759558.db2.gz AFOPDQPFHZESGM-INIZCTEOSA-N 0 0 310.357 1.556 50 30 DDEARN C#CCOc1ccc(CCNC(=O)CSc2nc[nH]n2)cc1 ZINC000069431606 406713222 /nfs/dbraw/zinc/71/32/22/406713222.db2.gz MUGMIJINTXVCHR-UHFFFAOYSA-N 0 0 316.386 1.268 50 30 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50 30 DDEARN CCCNC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000009446981 406808918 /nfs/dbraw/zinc/80/89/18/406808918.db2.gz INSOCBPXAWQYER-NSHDSACASA-N 0 0 316.361 1.183 50 30 DDEARN C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@H](C(N)=O)c1ccccc1 ZINC000071825469 406847424 /nfs/dbraw/zinc/84/74/24/406847424.db2.gz ANNKFJNPBKJMHH-LRDDRELGSA-N 0 0 323.352 1.668 50 30 DDEARN N#CC1(NC(=O)CN(CC(N)=O)C2CCCC2)CCCCCC1 ZINC000071828146 406848500 /nfs/dbraw/zinc/84/85/00/406848500.db2.gz VKMGALKXRCENPP-UHFFFAOYSA-N 0 0 320.437 1.449 50 30 DDEARN N#Cc1ccccc1OCC(=O)N(CCC(N)=O)c1ccccc1 ZINC000014162304 406871599 /nfs/dbraw/zinc/87/15/99/406871599.db2.gz VJUWIBNLEUHBTG-UHFFFAOYSA-N 0 0 323.352 1.846 50 30 DDEARN C[C@H](c1ccccc1)N1CCN(C(=O)Cn2cnc(C#N)n2)CC1 ZINC000014144040 406872324 /nfs/dbraw/zinc/87/23/24/406872324.db2.gz HGLIRHLWFRVNMR-CQSZACIVSA-N 0 0 324.388 1.055 50 30 DDEARN CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccnn2C)cc1 ZINC000072295207 406879151 /nfs/dbraw/zinc/87/91/51/406879151.db2.gz 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/nfs/dbraw/zinc/97/16/85/406971685.db2.gz YBVLKNHSQRICBP-UHFFFAOYSA-N 0 0 310.357 1.879 50 30 DDEARN Cc1nnc(CN2CCN(c3cccc(F)c3C#N)CC2)o1 ZINC000030967932 406936421 /nfs/dbraw/zinc/93/64/21/406936421.db2.gz YNESUMHXCCKDHR-UHFFFAOYSA-N 0 0 301.325 1.711 50 30 DDEARN N#Cc1ccc(OCCOc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000031676254 406941882 /nfs/dbraw/zinc/94/18/82/406941882.db2.gz ILVAXYQBHLFGJO-UHFFFAOYSA-N 0 0 318.354 1.663 50 30 DDEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC(CC(N)=O)CC1 ZINC000053890120 407174810 /nfs/dbraw/zinc/17/48/10/407174810.db2.gz HVSHVDUREYGFKX-GFCCVEGCSA-N 0 0 315.373 1.440 50 30 DDEARN O=C(Cc1cccs1)N1CCC[C@@H]1C(=O)N=C1NCCS1 ZINC000055126879 407195879 /nfs/dbraw/zinc/19/58/79/407195879.db2.gz INNFGZMDTHQQCY-LLVKDONJSA-N 0 0 323.443 1.501 50 30 DDEARN C=CCOc1ccccc1C(=O)N1CCC[C@@H](S(C)(=O)=O)C1 ZINC000095943057 407216174 /nfs/dbraw/zinc/21/61/74/407216174.db2.gz XMZGEABVHIWSTB-CYBMUJFWSA-N 0 0 323.414 1.901 50 30 DDEARN C[C@@H](OC[C@H](O)Cn1cnc(C#N)n1)c1ccc(Cl)cc1 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Cc1ocnc1CNC(=O)N1CC[C@H](C(=O)N2CCCC2)C1 ZINC000329311298 410227355 /nfs/dbraw/zinc/22/73/55/410227355.db2.gz ZPJYJWLHWLYUPS-LBPRGKRZSA-N 0 0 306.366 1.341 50 30 DDEARN COc1ccc(CC(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc1 ZINC000104055916 418496990 /nfs/dbraw/zinc/49/69/90/418496990.db2.gz JQKICJFNHUNICA-AWEZNQCLSA-N 0 0 309.325 1.980 50 30 DDEARN COC[C@](C)(C#N)NC(=O)[C@H](C)Cn1ncc2ccccc21 ZINC000252510537 222245687 /nfs/dbraw/zinc/24/56/87/222245687.db2.gz ZNDASOXBHWBCJR-WBMJQRKESA-N 0 0 300.362 1.717 50 30 DDEARN COCCN1[C@H](C)CN(c2nccc(C#N)c2[N+](=O)[O-])C[C@H]1C ZINC000095973087 277531899 /nfs/dbraw/zinc/53/18/99/277531899.db2.gz OXYAWTNZIJIAPP-VXGBXAGGSA-N 0 0 319.365 1.407 50 30 DDEARN CC(=O)OC1=C(C(C)=O)N(C(C)=O)S(=O)(=O)c2ccccc21 ZINC000015669504 278218140 /nfs/dbraw/zinc/21/81/40/278218140.db2.gz BRFLXSDPDABHOX-UHFFFAOYSA-N 0 0 323.326 1.058 50 30 DDEARN CC(=O)c1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000334158367 278251245 /nfs/dbraw/zinc/25/12/45/278251245.db2.gz 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COC[C@](C)(C#N)NC(=O)[C@@H](C)Cn1ncc2ccccc21 ZINC000252510535 222244778 /nfs/dbraw/zinc/24/47/78/222244778.db2.gz ZNDASOXBHWBCJR-LRDDRELGSA-N 0 0 300.362 1.717 50 30 DDEARN O=C(CCOC1CCOCC1)N[C@H](CO)C[NH+]1CCCCC1 ZINC000328591657 418605738 /nfs/dbraw/zinc/60/57/38/418605738.db2.gz HLJZERTZGGPGGI-AWEZNQCLSA-N 0 0 314.426 1.375 50 30 DDEARN C=C[C@H]1CCCCN1C(=O)C1CCC2(CC1)NC(=O)NC2=O ZINC000408373716 418800196 /nfs/dbraw/zinc/80/01/96/418800196.db2.gz MDZXDPCPXCRHFQ-BGMSHATGSA-N 0 0 305.378 1.322 50 30 DDEARN C#CCn1cc(CNC(=O)CCNC(=O)OC(C)(C)C)cn1 ZINC000408514993 418806011 /nfs/dbraw/zinc/80/60/11/418806011.db2.gz ALQKLBMHAPEXDN-UHFFFAOYSA-N 0 0 306.366 1.047 50 30 DDEARN COC[C@@H]1CN(c2cc(Br)cnc2C#N)CCO1 ZINC000408515589 418806045 /nfs/dbraw/zinc/80/60/45/418806045.db2.gz ZLVNURACUPNBBD-JTQLQIEISA-N 0 0 312.167 1.567 50 30 DDEARN CCC[C@H](C(=O)NC1(c2cccc(C#N)c2)CC1)S(N)(=O)=O ZINC000408524242 418808937 /nfs/dbraw/zinc/80/89/37/418808937.db2.gz YZKRWBHQXMVKLY-CYBMUJFWSA-N 0 0 321.402 1.121 50 30 DDEARN Cc1nc(NC(c2nccn2C)c2nccn2C)ccc1C#N ZINC000528132620 421471755 /nfs/dbraw/zinc/47/17/55/421471755.db2.gz RGHSLXDNPGWUCD-UHFFFAOYSA-N 0 0 307.361 1.930 50 30 DDEARN Cn1cc([C@H]2CN(S(=O)(=O)CCCC#N)CC2(C)C)cn1 ZINC000585114564 422305231 /nfs/dbraw/zinc/30/52/31/422305231.db2.gz JTPPFGHBGXGXFV-CYBMUJFWSA-N 0 0 310.423 1.479 50 30 DDEARN N#Cc1ncn(CC(=O)c2cccc(N3CCCC3=O)c2)c1C#N ZINC000126130399 337382958 /nfs/dbraw/zinc/38/29/58/337382958.db2.gz IVGHEHZRWWWCIT-UHFFFAOYSA-N 0 0 319.324 1.636 50 30 DDEARN CC(C)[C@@H](NC(=O)C#Cc1ccccc1)C(=O)N1CCOCC1 ZINC000084367988 483995162 /nfs/dbraw/zinc/99/51/62/483995162.db2.gz OLLLTNJLNBCLPO-QGZVFWFLSA-N 0 0 314.385 1.038 50 30 DDEARN N#Cc1c(F)cccc1NCCNS(=O)(=O)Cc1ccon1 ZINC000084339097 483996062 /nfs/dbraw/zinc/99/60/62/483996062.db2.gz PNBMGYZASCIZTA-UHFFFAOYSA-N 0 0 324.337 1.217 50 30 DDEARN C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cccc(C#N)c1 ZINC000218042637 484147296 /nfs/dbraw/zinc/14/72/96/484147296.db2.gz 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C#CCCC1(CCC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)N=N1 ZINC000952876372 775625310 /nfs/dbraw/zinc/62/53/10/775625310.db2.gz OGWKNHJTCGFZJI-WCQYABFASA-N 0 0 317.349 1.680 50 30 DDEARN C#CCCC1(CCC(=O)NC2CCN(C(=O)C3CC3)CC2)N=N1 ZINC000952879847 775631248 /nfs/dbraw/zinc/63/12/48/775631248.db2.gz BUHZYRINFOHXRR-UHFFFAOYSA-N 0 0 316.405 1.859 50 30 DDEARN C=CCn1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(C)c1 ZINC000037559706 539031361 /nfs/dbraw/zinc/03/13/61/539031361.db2.gz QMJLJVXKHRZFGL-UHFFFAOYSA-N 0 0 310.357 1.863 50 30 DDEARN C=CCN(Cc1ccc(C#N)cc1)C(=O)c1cc(C(N)=O)c[nH]1 ZINC000095407912 185356419 /nfs/dbraw/zinc/35/64/19/185356419.db2.gz XBAYIABHZQRUPN-UHFFFAOYSA-N 0 0 308.341 1.814 50 30 DDEARN CCOC(=O)C(C)(C)N(C)CC(=O)N(C)C1(C#N)CCCCC1 ZINC000069848965 190829766 /nfs/dbraw/zinc/82/97/66/190829766.db2.gz GHGHLJGIPKDMOY-UHFFFAOYSA-N 0 0 323.437 1.945 50 30 DDEARN CSC[C@@H](C)C(=O)N1CCN(c2ccc(C#N)nc2)CC1 ZINC000253392372 186302959 /nfs/dbraw/zinc/30/29/59/186302959.db2.gz KCLKUQRDOUMMHB-GFCCVEGCSA-N 0 0 304.419 1.601 50 30 DDEARN Cc1cc(=O)n(C)cc1NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000072309982 191118138 /nfs/dbraw/zinc/11/81/38/191118138.db2.gz ATBUPNWQUJGXPZ-GFCCVEGCSA-N 0 0 311.341 1.971 50 30 DDEARN CO[C@@H](C)C(N)=NO[C@@H](C)C(=O)NCc1ccccc1Cl ZINC000075092367 353346161 /nfs/dbraw/zinc/34/61/61/353346161.db2.gz CPZLPOHUVPEXDQ-UWVGGRQHSA-N 0 0 313.785 1.668 50 30 DDEARN CC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1nnc(C)c(C)c1C#N ZINC000075605945 353370900 /nfs/dbraw/zinc/37/09/00/353370900.db2.gz UZNIZRCKOLNKGA-HOTGVXAUSA-N 0 0 313.405 1.945 50 30 DDEARN CS(=O)(=O)CC1(CC(=O)N(CC#N)c2cccc(F)c2)CC1 ZINC000080927347 353637090 /nfs/dbraw/zinc/63/70/90/353637090.db2.gz HBNNORHCRMWBKP-UHFFFAOYSA-N 0 0 324.377 1.897 50 30 DDEARN COc1cc(C#N)ccc1OCCn1c2ncccc2oc1=O ZINC000083923654 353714681 /nfs/dbraw/zinc/71/46/81/353714681.db2.gz WCACKGHCWPWXMM-UHFFFAOYSA-N 0 0 311.297 1.949 50 30 DDEARN NC(=O)C(N=Nc1c(Cl)cc(Cl)cc1Cl)C(N)=O ZINC000004477540 181112248 /nfs/dbraw/zinc/11/22/48/181112248.db2.gz 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ZINC000058209787 184087940 /nfs/dbraw/zinc/08/79/40/184087940.db2.gz KVSGSFUNCRGCIZ-UHFFFAOYSA-N 0 0 324.178 1.111 50 30 DDEARN Cc1cc(NC(=O)c2cccc(-n3cnnn3)c2)n(CCC#N)n1 ZINC000058227908 184090831 /nfs/dbraw/zinc/09/08/31/184090831.db2.gz WVXDLDFDOGTHKV-UHFFFAOYSA-N 0 0 322.332 1.333 50 30 DDEARN CCN(CCC#N)Cn1ncc2cn(-c3ccccc3)nc2c1=O ZINC000058247906 184094965 /nfs/dbraw/zinc/09/49/65/184094965.db2.gz QVQCDIKKLFIFOU-UHFFFAOYSA-N 0 0 322.372 1.775 50 30 DDEARN N#Cc1cc(NC(=O)Cc2nnc(-c3cnccn3)o2)ccc1F ZINC000065214806 184314737 /nfs/dbraw/zinc/31/47/37/184314737.db2.gz AKAXGNHMBYQXRF-UHFFFAOYSA-N 0 0 324.275 1.719 50 30 DDEARN CC(C)C1=NO[C@H](CNC(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000065384132 184332768 /nfs/dbraw/zinc/33/27/68/184332768.db2.gz XIUHRJCYQKYFEA-ZDUSSCGKSA-N 0 0 318.373 1.933 50 30 DDEARN N#Cc1cccnc1NC[C@H]1CCN(Cc2nnnn2C2CC2)C1 ZINC000065523355 184359251 /nfs/dbraw/zinc/35/92/51/184359251.db2.gz HKCUUVNHGYYUOA-GFCCVEGCSA-N 0 0 324.392 1.209 50 30 DDEARN CNS(=O)(=O)Cc1ccc(CNc2ccc(C#N)cn2)cc1 ZINC000065537721 184362749 /nfs/dbraw/zinc/36/27/49/184362749.db2.gz VIUBQUKPAZBVHK-UHFFFAOYSA-N 0 0 316.386 1.615 50 30 DDEARN CCc1nnc(CN2CC[C@H](CNc3ncccc3C#N)C2)o1 ZINC000065496610 184354839 /nfs/dbraw/zinc/35/48/39/184354839.db2.gz SBQXHKMMCQCQCZ-GFCCVEGCSA-N 0 0 312.377 1.833 50 30 DDEARN NC(=NS(=O)(=O)c1ccccc1F)NCCc1ccccc1 ZINC000013116730 257233622 /nfs/dbraw/zinc/23/36/22/257233622.db2.gz VDFPBQFMBWJQQP-UHFFFAOYSA-N 0 0 321.377 1.661 50 30 DDEARN C[C@@H]1CC[C@@H](CO)CN1S(=O)(=O)c1cccc(F)c1C#N ZINC000095454463 296651656 /nfs/dbraw/zinc/65/16/56/296651656.db2.gz IMIZBWHHVSNQRG-GHMZBOCLSA-N 0 0 312.366 1.479 50 30 DDEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1 ZINC000000439527 406648684 /nfs/dbraw/zinc/64/86/84/406648684.db2.gz SSIYXPQTINJTLT-MDWZMJQESA-N 0 0 309.303 1.809 50 30 DDEARN C=CCn1c2c(nc1N1C[C@H](C)C[C@@H](C)C1)n(C)c(=O)[nH]c2=O ZINC000001255769 406666735 /nfs/dbraw/zinc/66/67/35/406666735.db2.gz VMWZXFVDVOPTNV-GHMZBOCLSA-N 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C=CCc1ccc(OCC(=O)NC(C)(C)C(N)=O)c(OC)c1 ZINC000071821893 406847684 /nfs/dbraw/zinc/84/76/84/406847684.db2.gz QMUZVOCSSOSRBM-UHFFFAOYSA-N 0 0 306.362 1.183 50 30 DDEARN C#CCN(Cc1ccco1)[C@H]1CCN(CC(F)(F)F)C1=O ZINC000071896994 406863933 /nfs/dbraw/zinc/86/39/33/406863933.db2.gz XULCYLOACYUMCW-LBPRGKRZSA-N 0 0 300.280 1.878 50 30 DDEARN C=C(Br)CN(CCC(=O)OC)C[C@@H]1CCCO1 ZINC000071908408 406866909 /nfs/dbraw/zinc/86/69/09/406866909.db2.gz XVHLSXJYOHJNTF-NSHDSACASA-N 0 0 306.200 1.939 50 30 DDEARN Cc1nccn1CCCNS(=O)(=O)c1ccc(C#N)cc1C ZINC000071920973 406867941 /nfs/dbraw/zinc/86/79/41/406867941.db2.gz SZLWPCPVNBEBQJ-UHFFFAOYSA-N 0 0 318.402 1.740 50 30 DDEARN NC(=N[N+](=O)[O-])NN=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000016399953 406882167 /nfs/dbraw/zinc/88/21/67/406882167.db2.gz RODAAYVFYDKHGT-AUWJEWJLSA-N 0 0 318.249 1.494 50 30 in-vitro DDEARN COc1ccc(C(=O)N(CC#N)CC#N)cc1Br ZINC000038068294 406999124 /nfs/dbraw/zinc/99/91/24/406999124.db2.gz NIDXNIVHFMGFKD-UHFFFAOYSA-N 0 0 308.135 1.947 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/nfs/dbraw/zinc/80/52/17/408805217.db2.gz JNASGHAAJHSGHB-UHFFFAOYSA-N 0 0 308.341 1.643 50 30 DDEARN O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(F)cc3F)[C@H]2C1 ZINC000334158267 410632714 /nfs/dbraw/zinc/63/27/14/410632714.db2.gz CFBNZFVSKIROHY-WPRPVWTQSA-P 0 0 305.351 1.383 50 30 DDEARN O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(F)c(Cl)c3)[C@H]2C1 ZINC000334158204 410632785 /nfs/dbraw/zinc/63/27/85/410632785.db2.gz YBHZVLVARKWXHZ-UWVGGRQHSA-P 0 0 321.806 1.897 50 30 DDEARN CC1=NN(C(N)=S)C(=O)C1=NNc1cccc(Cl)c1C ZINC000100150370 418492720 /nfs/dbraw/zinc/49/27/20/418492720.db2.gz PMMJOQOMOXPMHB-MHWRWJLKSA-N 0 0 309.782 1.878 50 30 DDEARN CNS(=O)(=O)c1cccc(C(=O)/C=C/c2cccnc2)c1 ZINC000048310738 418469139 /nfs/dbraw/zinc/46/91/39/418469139.db2.gz IKWABCCAVDANSS-BQYQJAHWSA-N 0 0 302.355 1.886 50 30 DDEARN Cn1c(CN2CCN(c3ccc(C#N)cn3)CC2)nnc1C1CC1 ZINC000195103234 418553617 /nfs/dbraw/zinc/55/36/17/418553617.db2.gz NHSMDPVHYPMOOO-UHFFFAOYSA-N 0 0 323.404 1.281 50 30 DDEARN C#CCOc1ccc(C(=O)N=c2ccnc3n(C)[nH]cc2-3)cc1 ZINC000606443535 422459414 /nfs/dbraw/zinc/45/94/14/422459414.db2.gz AGNZBGIOAPSIPZ-UHFFFAOYSA-N 0 0 306.325 1.606 50 30 DDEARN C=CC[C@@H]1N(C(=O)CNS(=O)(=O)CC)CCCC1(C)C ZINC000330952413 277882624 /nfs/dbraw/zinc/88/26/24/277882624.db2.gz FGZMAXIMCIIXDT-LBPRGKRZSA-N 0 0 302.440 1.519 50 30 DDEARN CCC(=O)N/C(C)=C1/C(=O)c2ccccc2S(=O)(=O)N1C ZINC000009305685 278556569 /nfs/dbraw/zinc/55/65/69/278556569.db2.gz MOBOORKAWRUOPW-LCYFTJDESA-N 0 0 308.359 1.261 50 30 DDEARN NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1cccc(O)c1 ZINC000040266817 303351078 /nfs/dbraw/zinc/35/10/78/303351078.db2.gz XRDQCISYJJJKAM-HNNXBMFYSA-N 0 0 324.340 1.710 50 30 DDEARN C#Cc1cccc(N(Cc2cccs2)C(=O)Cn2cnnn2)c1 ZINC000076830810 483960305 /nfs/dbraw/zinc/96/03/05/483960305.db2.gz PQHOSPNKPJTMAY-UHFFFAOYSA-N 0 0 323.381 1.949 50 30 DDEARN C#CCOc1ccc(NC(=O)N[C@H](C(N)=O)C(C)(C)C)cc1 ZINC000084241008 483990737 /nfs/dbraw/zinc/99/07/37/483990737.db2.gz BSQLHYVCVNYHDJ-CYBMUJFWSA-N 0 0 303.362 1.720 50 30 DDEARN C=CCc1ccc(OCc2nc(N)nc(N(C)C)n2)c(OC)c1 ZINC000016341321 519141699 /nfs/dbraw/zinc/14/16/99/519141699.db2.gz YDUVMLQZJRLEIR-UHFFFAOYSA-N 0 0 315.377 1.836 50 30 DDEARN COC(=O)c1sccc1S(=O)(=O)N(C)C[C@@H](C)C#N ZINC000032927632 522448877 /nfs/dbraw/zinc/44/88/77/522448877.db2.gz FFSYVELDYSTNFA-QMMMGPOBSA-N 0 0 302.377 1.315 50 30 DDEARN O=C(CC1=C(c2cccs2)CCC1=O)N1CC[C@H](O)[C@@H](O)C1 ZINC000072164294 526336017 /nfs/dbraw/zinc/33/60/17/526336017.db2.gz GBYIJWAJJVNNNM-KBPBESRZSA-N 0 0 321.398 1.209 50 30 DDEARN C=CCOc1ccccc1C(=O)NC[C@H]1CC(=O)N[C@H](C)C1 ZINC000585131361 771964297 /nfs/dbraw/zinc/96/42/97/771964297.db2.gz SUFZSPHQROYDHM-CHWSQXEVSA-N 0 0 302.374 1.896 50 30 DDEARN C#CCCC1(CCC(=O)N2CCC[C@H]2CN2CCOCC2)N=N1 ZINC000952880241 775632712 /nfs/dbraw/zinc/63/27/12/775632712.db2.gz DKSMNIAIZNXXCG-HNNXBMFYSA-N 0 0 318.421 1.665 50 30 DDEARN C#CCCC1(CCC(=O)N[C@H]2C[C@H]3CCCCN3C2=O)N=N1 ZINC000952882160 775638848 /nfs/dbraw/zinc/63/88/48/775638848.db2.gz RXEMRYPGAVLSBQ-OLZOCXBDSA-N 0 0 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C=CCNC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O ZINC000004813558 181155178 /nfs/dbraw/zinc/15/51/78/181155178.db2.gz HOWHSOVTTPDKGL-UHFFFAOYSA-N 0 0 304.258 1.626 50 30 DDEARN CCOC(=O)C1=NO[C@H](COc2ccccc2/C=N/OC)C1 ZINC000005247433 181221029 /nfs/dbraw/zinc/22/10/29/181221029.db2.gz SKVFIINVLKARJO-RGZVIEDOSA-N 0 0 306.318 1.754 50 30 DDEARN CN(C)C(=O)CC1CCN(C(=O)NCC[C@@H]2CCOC2)CC1 ZINC000329654338 223010156 /nfs/dbraw/zinc/01/01/56/223010156.db2.gz LTTJYIQYZFKDQL-CQSZACIVSA-N 0 0 311.426 1.517 50 30 DDEARN CC(C)NS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C#N ZINC000195248409 201366286 /nfs/dbraw/zinc/36/62/86/201366286.db2.gz JUKWJPYTCIHMJJ-UHFFFAOYSA-N 0 0 312.351 1.206 50 30 DDEARN C=CCNC(=O)c1ccc2c(c1)S(=O)(=O)N=CN2CCC ZINC000015867486 182023003 /nfs/dbraw/zinc/02/30/03/182023003.db2.gz HXYFFKNOIXDNGT-UHFFFAOYSA-N 0 0 307.375 1.549 50 30 DDEARN C/C(=N/NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1 ZINC000015952318 182026115 /nfs/dbraw/zinc/02/61/15/182026115.db2.gz UFAUHRGKGMEZTM-WVJJYJRESA-N 0 0 309.416 1.269 50 30 DDEARN N#Cc1cc(NCCCN2CCOCC2)c([N+](=O)[O-])cc1C#N ZINC000019875134 182159360 /nfs/dbraw/zinc/15/93/60/182159360.db2.gz UNYCNKNHDGJZBP-UHFFFAOYSA-N 0 0 315.333 1.472 50 30 DDEARN CC(C)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000021839087 182295046 /nfs/dbraw/zinc/29/50/46/182295046.db2.gz RJRUKWTYYQWHKF-UHFFFAOYSA-N 0 0 310.375 1.691 50 30 DDEARN C[C@@](C#N)(NC(=O)CNc1ccc(Cl)cc1C(N)=O)C1CC1 ZINC000058175195 184085002 /nfs/dbraw/zinc/08/50/02/184085002.db2.gz MXWVWDLUHZMXSE-HNNXBMFYSA-N 0 0 320.780 1.659 50 30 DDEARN N#Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1 ZINC000060296895 184146101 /nfs/dbraw/zinc/14/61/01/184146101.db2.gz KTSTZMHRUQQLGL-UHFFFAOYSA-N 0 0 317.374 1.176 50 30 DDEARN C#CCN(CC#N)C(=O)c1cc(Br)cc([N+](=O)[O-])c1 ZINC000381657744 257235387 /nfs/dbraw/zinc/23/53/87/257235387.db2.gz QWPXWEGIAAPKMV-UHFFFAOYSA-N 0 0 322.118 1.956 50 30 DDEARN C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccn1 ZINC000000620375 406659028 /nfs/dbraw/zinc/65/90/28/406659028.db2.gz 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50 30 DDEARN C=CCOc1ccccc1C(=O)NCCc1csc(=O)[nH]1 ZINC000225614174 407596792 /nfs/dbraw/zinc/59/67/92/407596792.db2.gz XRNHSBFGDMBMSE-UHFFFAOYSA-N 0 0 304.371 1.974 50 30 DDEARN C#CCOc1ccc(F)cc1NC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000284396603 409338729 /nfs/dbraw/zinc/33/87/29/409338729.db2.gz IVJVOVXIPHTIED-LLVKDONJSA-N 0 0 319.336 1.567 50 30 DDEARN COc1ccc(C(=O)NC2CCN(c3nccn3C)CC2)cn1 ZINC000328739969 409966350 /nfs/dbraw/zinc/96/63/50/409966350.db2.gz IFGMXHQUHUCZNQ-UHFFFAOYSA-N 0 0 315.377 1.797 50 30 DDEARN Cc1noc(C2CCN(C([O-])=[NH+][C@@H](C)Cn3cncn3)CC2)n1 ZINC000328765879 409971113 /nfs/dbraw/zinc/97/11/13/409971113.db2.gz PHIBNTKKMKBQDO-JTQLQIEISA-N 0 0 319.369 1.152 50 30 DDEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccccc2F)c1=O ZINC000044910902 418432135 /nfs/dbraw/zinc/43/21/35/418432135.db2.gz JELNRZUVNTYKIM-UHFFFAOYSA-N 0 0 313.288 1.239 50 30 DDEARN COc1cccc(C=NN2CCN(c3ccccn3)CC2)c1O ZINC000244678718 222213688 /nfs/dbraw/zinc/21/36/88/222213688.db2.gz IIUOHBREVZKQQH-UHFFFAOYSA-N 0 0 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CC(C)CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000032836265 406954115 /nfs/dbraw/zinc/95/41/15/406954115.db2.gz QZZSWFUFZYUEDO-UHFFFAOYSA-N 0 0 321.446 1.911 50 30 DDEARN Cc1nnc(NCc2ccc(S(N)(=O)=O)cc2)c(C#N)c1C ZINC000044711309 407028643 /nfs/dbraw/zinc/02/86/43/407028643.db2.gz HRSKVTAMRHYAMI-UHFFFAOYSA-N 0 0 317.374 1.225 50 30 DDEARN Cc1nnc(NC[C@H](C)N2C[C@@H](C)O[C@@H](C)C2)c(C#N)c1C ZINC000044913879 407033145 /nfs/dbraw/zinc/03/31/45/407033145.db2.gz AMIAPNNIFXMPOS-SDDRHHMPSA-N 0 0 303.410 1.875 50 30 DDEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1cnn(C)c1 ZINC000036763798 406982914 /nfs/dbraw/zinc/98/29/14/406982914.db2.gz WYYFBQSDJJCSAL-UHFFFAOYSA-N 0 0 300.366 1.718 50 30 DDEARN N#CCNC(=O)c1ccc(F)cc1I ZINC000084344389 407086582 /nfs/dbraw/zinc/08/65/82/407086582.db2.gz CIKZWVGXVOWSRK-UHFFFAOYSA-N 0 0 304.062 1.684 50 30 DDEARN CCN(C[C@@H](C)C#N)C(=O)COC(=O)c1cccc(CC#N)c1 ZINC000051537007 407141647 /nfs/dbraw/zinc/14/16/47/407141647.db2.gz XJKYCKYUAOKKNY-ZDUSSCGKSA-N 0 0 313.357 1.918 50 30 DDEARN Cn1ncc2c1ncnc2NCCNc1cccc(F)c1C#N ZINC000052312705 407150401 /nfs/dbraw/zinc/15/04/01/407150401.db2.gz NSRZOKYNJASDCN-UHFFFAOYSA-N 0 0 311.324 1.898 50 30 DDEARN COC(=O)C[C@H]1CCCCN1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000053616060 407170744 /nfs/dbraw/zinc/17/07/44/407170744.db2.gz JQPJMUAMXIJTFP-CJNGLKHVSA-N 0 0 307.394 1.212 50 30 DDEARN NC(=O)c1ccccc1OCC#CCNC(=O)[C@@H]1CC=CCC1 ZINC000090743888 407171633 /nfs/dbraw/zinc/17/16/33/407171633.db2.gz KXPIWWKWKMMFNN-CQSZACIVSA-N 0 0 312.369 1.640 50 30 DDEARN C[C@H](CN1CCCC1=O)NC(=O)NCc1cc(C#N)ccc1F ZINC000096440512 407266492 /nfs/dbraw/zinc/26/64/92/407266492.db2.gz GMQMCXJMVNEFFN-LLVKDONJSA-N 0 0 318.352 1.507 50 30 DDEARN Cc1ccc(S(=O)(=O)NCCNc2ccc(C#N)nc2)cc1 ZINC000096455758 407269120 /nfs/dbraw/zinc/26/91/20/407269120.db2.gz BYFTVOXDEBVMGV-UHFFFAOYSA-N 0 0 316.386 1.652 50 30 DDEARN CS(=O)(=O)N(CCOCC(F)(F)F)c1cccc(C#N)c1 ZINC000097082467 407278942 /nfs/dbraw/zinc/27/89/42/407278942.db2.gz HADIOGSYEFVZPX-UHFFFAOYSA-N 0 0 322.308 1.903 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C#CCCCOC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000071913745 518249908 /nfs/dbraw/zinc/24/99/08/518249908.db2.gz OZEOAWANAWKUBO-HIFRSBDPSA-N 0 0 303.362 1.286 50 30 DDEARN C=CCNc1ccccc1C(=O)NCCCN1CCOCC1 ZINC000055393162 518960462 /nfs/dbraw/zinc/96/04/62/518960462.db2.gz QFQSOSZANCYXKF-UHFFFAOYSA-N 0 0 303.406 1.737 50 30 DDEARN C=CCOC[C@@H](O)CN(CCOC)Cc1ccc(F)cc1F ZINC000036099695 518987356 /nfs/dbraw/zinc/98/73/56/518987356.db2.gz ZYBQXATYJYTITJ-HNNXBMFYSA-N 0 0 315.360 1.977 50 30 DDEARN CCS(=O)(=O)N1CCC(NC(=O)C2(C#N)CCCC2)CC1 ZINC000024461561 521661818 /nfs/dbraw/zinc/66/18/18/521661818.db2.gz AWAWJTLPZJGEIL-UHFFFAOYSA-N 0 0 313.423 1.001 50 30 DDEARN C[C@](C#N)(NC(=O)CNc1cccc2c1OCCO2)C1CC1 ZINC000055894012 525136204 /nfs/dbraw/zinc/13/62/04/525136204.db2.gz MJNVFTPYYHKFJB-MRXNPFEDSA-N 0 0 301.346 1.678 50 30 DDEARN O=[N+]([O-])c1cccc(/C=N\NS(=O)(=O)c2ccccc2)c1 ZINC000032561926 527384300 /nfs/dbraw/zinc/38/43/00/527384300.db2.gz SKRKKLVWIJOXCD-UVTDQMKNSA-N 0 0 305.315 1.907 50 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C[C@H](C#N)CNCc1c(CNC(=O)OC(C)(C)C)cnn1C ZINC000952995653 721535034 /nfs/dbraw/zinc/53/50/34/721535034.db2.gz TUZOYXMWKPDUAD-LLVKDONJSA-N 0 0 307.398 1.694 50 30 DDEARN CN(C)S(=O)(=O)N(CC#N)Cc1ccc(Cl)cc1F ZINC000289710327 222688527 /nfs/dbraw/zinc/68/85/27/222688527.db2.gz JAEITCPBVOGMOT-UHFFFAOYSA-N 0 0 305.762 1.611 50 30 DDEARN COc1ccc(-c2nc(OC)n(C)c(=O)c2C#N)cc1OC ZINC000226761317 201786625 /nfs/dbraw/zinc/78/66/25/201786625.db2.gz YQGHQNXRPXWQKR-UHFFFAOYSA-N 0 0 301.302 1.345 50 30 DDEARN N#Cc1ccc2c(c1)N(C(=O)COC[C@H]1CCCO1)CC(=O)N2 ZINC000585087163 539556383 /nfs/dbraw/zinc/55/63/83/539556383.db2.gz JPGOYVDPTPCEIB-GFCCVEGCSA-N 0 0 315.329 1.039 50 30 DDEARN O=C(Cc1ccc(C(=O)NO)cc1)N(CCO)c1ccccc1 ZINC000143186542 186033348 /nfs/dbraw/zinc/03/33/48/186033348.db2.gz RFAZNTABYJYOAR-UHFFFAOYSA-N 0 0 314.341 1.374 50 30 in-vitro DDEARN C=CCn1c(S[C@@H](C)CC)nc2c1c(=O)n(C)c(=O)n2C ZINC000000287467 180748381 /nfs/dbraw/zinc/74/83/81/180748381.db2.gz PUKZAEKDKXQKFO-VIFPVBQESA-N 0 0 308.407 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C=CC[C@@]1(CO)CCCN(C(=O)CCC2=NNC(=O)CC2)C1 ZINC000091663096 193086787 /nfs/dbraw/zinc/08/67/87/193086787.db2.gz JRGZMOVQLLEOGW-MRXNPFEDSA-N 0 0 307.394 1.210 50 30 DDEARN COc1nccc(N[C@@H]2CCOC[C@H]2OCC2CC2)c1C#N ZINC000218790053 201544650 /nfs/dbraw/zinc/54/46/50/201544650.db2.gz PSDMXAHLMNCFBU-HUUCEWRRSA-N 0 0 303.362 1.958 50 30 DDEARN C#CCN(CC#C)C(=O)c1c[nH]c(C)c(Br)c1=O ZINC000096500659 193673152 /nfs/dbraw/zinc/67/31/52/193673152.db2.gz CLFBRUHGTRGRBH-UHFFFAOYSA-N 0 0 307.147 1.154 50 30 DDEARN CCOC(=O)c1sc(NC(=O)Cn2cnc(C#N)n2)cc1C ZINC000014144498 181930792 /nfs/dbraw/zinc/93/07/92/181930792.db2.gz DXEKHYHVHAEPPI-UHFFFAOYSA-N 0 0 319.346 1.335 50 30 DDEARN CCO/C=N/c1c(C(N)=O)nnn1Cc1ccccc1Cl ZINC000015829037 182019047 /nfs/dbraw/zinc/01/90/47/182019047.db2.gz CNCZGFJZHMYGAJ-LZYBPNLTSA-N 0 0 307.741 1.775 50 30 DDEARN N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000023641890 182365354 /nfs/dbraw/zinc/36/53/54/182365354.db2.gz HZJXWWLNMWQSQV-UHFFFAOYSA-N 0 0 319.430 1.395 50 30 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ZINC000043761141 183384919 /nfs/dbraw/zinc/38/49/19/183384919.db2.gz ZMTCAEVCJUCYAS-XOBNHNQQSA-N 0 0 322.324 1.568 50 30 DDEARN COC(=O)CCN(CC(=O)NCCC#N)Cc1ccccc1 ZINC000063513025 184284227 /nfs/dbraw/zinc/28/42/27/184284227.db2.gz SXHCQVFWKKHNQK-UHFFFAOYSA-N 0 0 303.362 1.082 50 30 DDEARN CCN1C[C@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O ZINC000063759142 184288356 /nfs/dbraw/zinc/28/83/56/184288356.db2.gz MOWLGZUBQZXJSY-LLVKDONJSA-N 0 0 318.352 1.094 50 30 DDEARN Cc1nnc([C@H](C)N2CCCN(c3ncccc3C#N)CC2)o1 ZINC000065493425 184354120 /nfs/dbraw/zinc/35/41/20/184354120.db2.gz KLMRSUUFMXSQFP-LBPRGKRZSA-N 0 0 312.377 1.918 50 30 DDEARN Cc1cc(C(=O)N2CCCN(c3ncccc3C#N)CC2)n(C)n1 ZINC000065514642 184357978 /nfs/dbraw/zinc/35/79/78/184357978.db2.gz VRSOPIQOLONTKD-UHFFFAOYSA-N 0 0 324.388 1.348 50 30 DDEARN CCN(CC#N)CC(=O)NCCc1ccc(OC)c(OC)c1 ZINC000103991948 221495475 /nfs/dbraw/zinc/49/54/75/221495475.db2.gz RJVIVTDCKGFQLG-UHFFFAOYSA-N 0 0 305.378 1.208 50 30 DDEARN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)[C@H]1C=C[C@@H]2CC1 ZINC000002068497 406679828 /nfs/dbraw/zinc/67/98/28/406679828.db2.gz OTACDJQEZJJVOX-RHCPNTKTSA-N 0 0 312.325 1.629 50 30 DDEARN Cc1nn(Cc2nc(-c3ccccc3)no2)c(=O)c(C#N)c1C ZINC000007384936 406754469 /nfs/dbraw/zinc/75/44/69/406754469.db2.gz NKVZODDUNIEVSC-UHFFFAOYSA-N 0 0 307.313 1.830 50 30 DDEARN COc1ccc(OCC(=O)ONC(=N)c2ccccn2)cc1 ZINC000004264161 406723225 /nfs/dbraw/zinc/72/32/25/406723225.db2.gz VSLFXSNTIKIKGS-UHFFFAOYSA-N 0 0 301.302 1.333 50 30 DDEARN Cc1cc(C)n(C[C@@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 ZINC000069491273 406723437 /nfs/dbraw/zinc/72/34/37/406723437.db2.gz ZUFATMURBYPDDO-HOTGVXAUSA-N 0 0 301.394 1.644 50 30 DDEARN C=CCNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 ZINC000008316848 406783781 /nfs/dbraw/zinc/78/37/81/406783781.db2.gz MDKABTFXYBHUFC-HNNXBMFYSA-N 0 0 324.446 1.990 50 30 DDEARN CC(C)(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O ZINC000009125653 406802874 /nfs/dbraw/zinc/80/28/74/406802874.db2.gz 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CCC(=O)N1CC[C@H](NC(=O)N[C@@H](C)c2cccc(C#N)c2)C1 ZINC000089941571 407161320 /nfs/dbraw/zinc/16/13/20/407161320.db2.gz QCMVZWYWRMNFSV-WFASDCNBSA-N 0 0 314.389 1.929 50 30 DDEARN N#Cc1ccc(OC(=O)c2cccc(-n3cnnn3)c2)cc1F ZINC000066804539 407259352 /nfs/dbraw/zinc/25/93/52/407259352.db2.gz OPXRIXMSKSFFMI-UHFFFAOYSA-N 0 0 309.260 1.892 50 30 DDEARN C=C(C)CN(C)Cc1cnc(S(=O)(=O)CC)n1CCOC ZINC000055252441 407199266 /nfs/dbraw/zinc/19/92/66/407199266.db2.gz NAHBMBFRLCSCKM-UHFFFAOYSA-N 0 0 315.439 1.331 50 30 DDEARN N#CCc1nccn1C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000095438677 407213580 /nfs/dbraw/zinc/21/35/80/407213580.db2.gz ONGNIDXFZYTDRZ-GFCCVEGCSA-N 0 0 302.290 1.297 50 30 DDEARN C[C@H](CC#N)NS(=O)(=O)c1cc(Cl)cc2c1OCC2 ZINC000096009892 407223605 /nfs/dbraw/zinc/22/36/05/407223605.db2.gz YACGGYHXPVAFBI-MRVPVSSYSA-N 0 0 300.767 1.855 50 30 DDEARN Cn1cc(/C=C/C(=O)c2ccc(S(C)(=O)=O)c(F)c2)cn1 ZINC000096424787 407264112 /nfs/dbraw/zinc/26/41/12/407264112.db2.gz CUFJPOPBYMWQMV-HWKANZROSA-N 0 0 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C[C@H](C#N)CN(C)S(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000229318824 333445989 /nfs/dbraw/zinc/44/59/89/333445989.db2.gz ZNSLTRBNRRBZKB-XUJVJEKNSA-N 0 0 312.435 1.803 50 30 DDEARN C[C@H](C#N)CN(C)c1ncc([N+](=O)[O-])c(N(C)C[C@H](C)C#N)n1 ZINC000585092632 483920814 /nfs/dbraw/zinc/92/08/14/483920814.db2.gz HLNRMAYRLKWHKO-GHMZBOCLSA-N 0 0 317.353 1.577 50 30 DDEARN C[C@@H](C(=O)NC1CCCCC1)N1CCCn2nc(C#N)cc2C1 ZINC000670471938 484849911 /nfs/dbraw/zinc/84/99/11/484849911.db2.gz HOWJQMRSYTUABO-ZDUSSCGKSA-N 0 0 315.421 1.798 50 30 DDEARN COC(=O)c1cc(C(C)C)ccc1NC(=O)N1CCNC(=O)C1 ZINC000330391404 533750877 /nfs/dbraw/zinc/75/08/77/533750877.db2.gz GABLYDLKRGXUIN-UHFFFAOYSA-N 0 0 319.361 1.574 50 30 DDEARN Cc1nc(NC(=O)N2CCc3c(ncn(C)c3=O)C2)sc1C ZINC000329658518 534451817 /nfs/dbraw/zinc/45/18/17/534451817.db2.gz NRUOFTXTUQXPGQ-UHFFFAOYSA-N 0 0 319.390 1.457 50 30 DDEARN N#Cc1ccc(CCC(=O)N2CCC[C@H]2Cn2nccn2)cc1 ZINC000826779495 705870703 /nfs/dbraw/zinc/87/07/03/705870703.db2.gz 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CO/N=C/[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC ZINC000005914642 181295592 /nfs/dbraw/zinc/29/55/92/181295592.db2.gz HTBJNJJEYXGXLW-LZUJDIRXSA-N 0 0 318.251 1.609 50 30 DDEARN Oc1ccc(C=NN2C(=S)N=NC2c2ccccn2)c(O)c1 ZINC000006062864 181309752 /nfs/dbraw/zinc/30/97/52/181309752.db2.gz TWPJMKDALLYOOB-LZYBPNLTSA-N 0 0 313.342 1.922 50 30 DDEARN C[C@H]1CN(CC(=O)NCC#N)c2cc(Br)ccc2O1 ZINC000193224581 201009288 /nfs/dbraw/zinc/00/92/88/201009288.db2.gz SSKHVPJIJOGGJD-VIFPVBQESA-N 0 0 324.178 1.676 50 30 DDEARN CCOC(=O)[C@@]1(COC)CCCN(c2cccc(C#N)n2)C1 ZINC000281832438 216576244 /nfs/dbraw/zinc/57/62/44/216576244.db2.gz KSHPNUDIXYKBQT-INIZCTEOSA-N 0 0 303.362 1.749 50 30 DDEARN N#Cc1c2n(c(=O)n(Cc3cccc(Cl)c3)c1=O)CCC2 ZINC000007862292 181504165 /nfs/dbraw/zinc/50/41/65/181504165.db2.gz LUCQYDIWZAZITH-UHFFFAOYSA-N 0 0 301.733 1.530 50 30 DDEARN CC(=O)NC1=NNC(=O)C1=NNc1cccc(C(F)(F)F)c1 ZINC000016948757 182065756 /nfs/dbraw/zinc/06/57/56/182065756.db2.gz WTKBUSOZGYBFQS-UHFFFAOYSA-N 0 0 313.239 1.053 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C=CCOc1ccc(/C=C2/NC(=S)N(C(C)=O)C2=O)cc1 ZINC000004844763 181161991 /nfs/dbraw/zinc/16/19/91/181161991.db2.gz NICXSKXTFOGUGJ-UKTHLTGXSA-N 0 0 302.355 1.856 50 30 DDEARN Cc1cc(=O)n(C)cc1[NH+]=C([O-])N1CC[C@@H](n2cccn2)C1 ZINC000329627481 223004646 /nfs/dbraw/zinc/00/46/46/223004646.db2.gz PKNPGPBFPAFGMC-GFCCVEGCSA-N 0 0 301.350 1.383 50 30 DDEARN COCC[C@@H]1COCCN1C(=O)[C@@H](C)NC(=O)c1ccoc1 ZINC000330900166 223152245 /nfs/dbraw/zinc/15/22/45/223152245.db2.gz AIGDXFGJSKIEAI-DGCLKSJQSA-N 0 0 310.350 1.237 50 30 DDEARN CC(C)[C@](C)(O)CNS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000195556101 201408738 /nfs/dbraw/zinc/40/87/38/201408738.db2.gz CQSTVFCUVCDMAI-CYBMUJFWSA-N 0 0 316.810 1.897 50 30 DDEARN C=CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)N(C)C ZINC000006661887 181367284 /nfs/dbraw/zinc/36/72/84/181367284.db2.gz UGYQCTWNNSDCGL-UHFFFAOYSA-N 0 0 314.407 1.498 50 30 DDEARN C=CCNS(=O)(=O)c1nn(C)c2nc(C)c(Cl)c(C)c12 ZINC000006668322 181368126 /nfs/dbraw/zinc/36/81/26/181368126.db2.gz URQUNLFSKIJMGR-UHFFFAOYSA-N 0 0 314.798 1.703 50 30 DDEARN C[C@@H](O)CNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 ZINC000006754986 181384214 /nfs/dbraw/zinc/38/42/14/181384214.db2.gz BYCFUOYMQDLECP-MRVPVSSYSA-N 0 0 309.391 1.973 50 30 DDEARN CN(C(=O)CSc1ncc(C#N)c(N)n1)C1CCCCC1 ZINC000007045713 181433474 /nfs/dbraw/zinc/43/34/74/181433474.db2.gz DCQNIMXPJLNZHN-UHFFFAOYSA-N 0 0 305.407 1.814 50 30 DDEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC1CC1 ZINC000007564482 181475414 /nfs/dbraw/zinc/47/54/14/181475414.db2.gz BNPRHSJQKGUASH-JTQLQIEISA-N 0 0 315.329 1.363 50 30 DDEARN CCn1cc(C#N)c(=O)n(Cc2ncc(-c3ccccc3)o2)c1=O ZINC000010852329 181679567 /nfs/dbraw/zinc/67/95/67/181679567.db2.gz DFERWUQAQJWBBJ-UHFFFAOYSA-N 0 0 322.324 1.605 50 30 DDEARN CNC(=O)[C@H]1CC(=O)N/C(=N\N=C(/C)c2cccs2)S1 ZINC000013551903 181860666 /nfs/dbraw/zinc/86/06/66/181860666.db2.gz CJDMJDXOYZCSEE-NEFPKRPYSA-N 0 0 310.404 1.196 50 30 DDEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1 ZINC000016641616 182054951 /nfs/dbraw/zinc/05/49/51/182054951.db2.gz KBUQLWPFZFVJQG-UHFFFAOYSA-N 0 0 321.383 1.307 50 30 DDEARN C=CCSc1nnc(-c2cnn(-c3ccccc3)c2N)n1N ZINC000019897487 182161373 /nfs/dbraw/zinc/16/13/73/182161373.db2.gz VFNKQUZHNIGKFG-UHFFFAOYSA-N 0 0 313.390 1.705 50 30 DDEARN CCn1c2ccccc2n(CCC(=O)Nc2nc[nH]n2)c1=O ZINC000023141373 182350549 /nfs/dbraw/zinc/35/05/49/182350549.db2.gz IKAWAMMZYXISIP-UHFFFAOYSA-N 0 0 300.322 1.619 50 30 DDEARN C=CCn1c(=O)c2c3c(sc2nc1NCCO)CCCC3 ZINC000041531520 183199131 /nfs/dbraw/zinc/19/91/31/183199131.db2.gz GCYMTUJELRWAKC-UHFFFAOYSA-N 0 0 305.403 1.927 50 30 DDEARN C=CCNC(=O)[C@H](C)N1CCC(NC(=O)c2cccs2)CC1 ZINC000058209428 184088012 /nfs/dbraw/zinc/08/80/12/184088012.db2.gz VFHZTPOYBCMNGC-LBPRGKRZSA-N 0 0 321.446 1.633 50 30 DDEARN C#CCN1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC ZINC000058357207 184108541 /nfs/dbraw/zinc/10/85/41/184108541.db2.gz AVZRMHFJFXSLNJ-AWEZNQCLSA-N 0 0 303.358 1.799 50 30 DDEARN CCN(C[C@@H](C)C#N)C(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000058406349 184113545 /nfs/dbraw/zinc/11/35/45/184113545.db2.gz SQFQLPFKHNGPMF-RWMBFGLXSA-N 0 0 305.378 1.170 50 30 DDEARN Cc1nn(C)c(C)c1S(=O)(=O)N(C)c1ccc(C#N)cc1 ZINC000061955334 184198910 /nfs/dbraw/zinc/19/89/10/184198910.db2.gz QMZIFOSENROGTI-UHFFFAOYSA-N 0 0 304.375 1.734 50 30 DDEARN CC(C)N1C(=O)CN(CN(C)Cc2cccc(C#N)c2)C1=O ZINC000065553577 184365414 /nfs/dbraw/zinc/36/54/14/184365414.db2.gz CNUVKJQBSPERKJ-UHFFFAOYSA-N 0 0 300.362 1.620 50 30 DDEARN C#CCNC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1 ZINC000066149335 184393040 /nfs/dbraw/zinc/39/30/40/184393040.db2.gz BRHLLNOQCBVWBH-UHFFFAOYSA-N 0 0 323.755 1.580 50 30 DDEARN C=CCN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O ZINC000001111230 406663121 /nfs/dbraw/zinc/66/31/21/406663121.db2.gz OADFJTNUPAOSKG-UHFFFAOYSA-N 0 0 308.403 1.875 50 30 DDEARN COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1ccco1 ZINC000000448207 406646860 /nfs/dbraw/zinc/64/68/60/406646860.db2.gz MNQKGNGDCDQZGJ-QGMBQPNBSA-N 0 0 312.285 1.981 50 30 DDEARN COC(=O)Cn1c(S[C@@H](C)C#N)nc2ccccc2c1=O ZINC000007753911 406766624 /nfs/dbraw/zinc/76/66/24/406766624.db2.gz YLZBTXWRYZBCMN-VIFPVBQESA-N 0 0 303.343 1.574 50 30 DDEARN CCc1nnc(N=NCc2c[nH]nc2-c2ccc(F)cc2)n1N ZINC000004171342 406723590 /nfs/dbraw/zinc/72/35/90/406723590.db2.gz ZCAQZCUFXPPILQ-QGMBQPNBSA-N 0 0 314.328 1.530 50 30 DDEARN C[C@@H]1CN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)CC(C)(C)O1 ZINC000069874450 406786602 /nfs/dbraw/zinc/78/66/02/406786602.db2.gz SNRXHVOMZQINTP-SNVBAGLBSA-N 0 0 319.336 1.662 50 30 DDEARN Cc1cc(=O)[nH]c(NN=Cc2cc(Br)ccc2O)n1 ZINC000009140099 406803362 /nfs/dbraw/zinc/80/33/62/406803362.db2.gz FUEYAMPVHZVECP-MKMNVTDBSA-N 0 0 323.150 1.992 50 30 DDEARN N#Cc1ccc(N2CCCN(Cc3noc(C4CC4)n3)CC2)nc1 ZINC000069976579 406798304 /nfs/dbraw/zinc/79/83/04/406798304.db2.gz WRWFMQMRADDRIG-UHFFFAOYSA-N 0 0 324.388 1.926 50 30 DDEARN N#CCCNC(=O)COC(=O)/C=C/c1cccc2cccnc12 ZINC000012552765 406848028 /nfs/dbraw/zinc/84/80/28/406848028.db2.gz MBIKGUPNWIODKB-BQYQJAHWSA-N 0 0 309.325 1.821 50 30 DDEARN N#CCNC(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000071888728 406862342 /nfs/dbraw/zinc/86/23/42/406862342.db2.gz BDQQIPBTIGUOFP-UHFFFAOYSA-N 0 0 303.196 1.632 50 30 DDEARN CCOc1cc(C=C2NC(C)=C(C(=O)OC)C2=O)ccc1O ZINC000013570816 406863932 /nfs/dbraw/zinc/86/39/32/406863932.db2.gz NUMSUNXKOQACNK-YRNVUSSQSA-N 0 0 303.314 1.751 50 30 DDEARN CC(C)(CNC(=O)COc1ccccc1C#N)N1CCOCC1 ZINC000014119110 406871049 /nfs/dbraw/zinc/87/10/49/406871049.db2.gz HFSNVCFNRGNWHT-UHFFFAOYSA-N 0 0 317.389 1.164 50 30 DDEARN C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(Cl)cc1 ZINC000072241451 406874530 /nfs/dbraw/zinc/87/45/30/406874530.db2.gz KLNLQTSGYIIZOG-KBPBESRZSA-N 0 0 308.765 1.541 50 30 DDEARN CCc1noc(CN(c2ccc(C#N)cc2)S(C)(=O)=O)n1 ZINC000072302019 406881011 /nfs/dbraw/zinc/88/10/11/406881011.db2.gz AXIZTGCVLIWLBV-UHFFFAOYSA-N 0 0 306.347 1.470 50 30 DDEARN N#Cc1cccc([C@H]2Nc3c(cnn3-c3ccncc3)C(=O)N2)c1 ZINC000072312495 406881061 /nfs/dbraw/zinc/88/10/61/406881061.db2.gz ORJIBQGPVRUWPC-HNNXBMFYSA-N 0 0 316.324 1.993 50 30 DDEARN N#C[C@@H](c1ccccc1)[C@H]1CCCN1CC(=O)N1CCNC1=O ZINC000072898002 406886275 /nfs/dbraw/zinc/88/62/75/406886275.db2.gz OAGZJCMEGGCPRB-LSDHHAIUSA-N 0 0 312.373 1.310 50 30 DDEARN N#Cc1ccccc1NC(=O)Cn1ncc2ccccc2c1=O ZINC000026396134 406904604 /nfs/dbraw/zinc/90/46/04/406904604.db2.gz XREBFGJHMBXMCP-UHFFFAOYSA-N 0 0 304.309 1.907 50 30 DDEARN COc1cc([N+](=O)[O-])c(C#N)cc1OCCCN1CCOCC1 ZINC000034645718 406964668 /nfs/dbraw/zinc/96/46/68/406964668.db2.gz FYCDMKYKGPHRFW-UHFFFAOYSA-N 0 0 321.333 1.576 50 30 DDEARN N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)c2ccc(F)cc2)c1=O ZINC000031560531 406940122 /nfs/dbraw/zinc/94/01/22/406940122.db2.gz LMLRSFDKTWICDY-AWEZNQCLSA-N 0 0 315.304 1.089 50 30 DDEARN C#CCN(CC(=O)N1C[C@@H](C)O[C@H](C)C1)Cc1cccc(C)n1 ZINC000076144193 406957353 /nfs/dbraw/zinc/95/73/53/406957353.db2.gz KMVOITNCCNUKBI-HZPDHXFCSA-N 0 0 315.417 1.461 50 30 DDEARN C[C@H](Cn1cccn1)[NH+]=C([O-])N1CCN(Cc2ccco2)CC1 ZINC000044969760 407036387 /nfs/dbraw/zinc/03/63/87/407036387.db2.gz BTHBFQIGIPMPQP-CQSZACIVSA-N 0 0 317.393 1.596 50 30 DDEARN CCN(CC)C(=O)CN1CCCN(c2ncccc2C#N)CC1 ZINC000046015413 407053088 /nfs/dbraw/zinc/05/30/88/407053088.db2.gz YCCMXZOHVCMOOZ-UHFFFAOYSA-N 0 0 315.421 1.334 50 30 DDEARN O=C(C#Cc1ccccc1)N[C@@H]1CCN(C(=O)c2ccncc2)C1 ZINC000089821602 407152146 /nfs/dbraw/zinc/15/21/46/407152146.db2.gz DVUNUOMSCASYTH-QGZVFWFLSA-N 0 0 319.364 1.464 50 30 DDEARN C=CCC1([C@H](CC(C)=O)c2ccccc2)C(=O)NC(=O)NC1=O ZINC000059369445 407224951 /nfs/dbraw/zinc/22/49/51/407224951.db2.gz CYIBRMKJYIOLFC-CYBMUJFWSA-N 0 0 314.341 1.678 50 30 DDEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102541420 407324283 /nfs/dbraw/zinc/32/42/83/407324283.db2.gz PNISTIMCVVZGHZ-SRXBQZRASA-N 0 0 320.301 1.526 50 30 DDEARN N#Cc1ccc(F)c(CNC(=O)NCC(=O)N2CCCCC2)c1 ZINC000096439219 407266513 /nfs/dbraw/zinc/26/65/13/407266513.db2.gz LTIQPGMFZOVAEH-UHFFFAOYSA-N 0 0 318.352 1.509 50 30 DDEARN CNC(=O)[C@H](C#N)C(=O)CCc1ccc(OC(F)(F)F)cc1 ZINC000067619588 407277305 /nfs/dbraw/zinc/27/73/05/407277305.db2.gz HUFYYNNNECXYFE-LLVKDONJSA-N 0 0 314.263 1.973 50 30 DDEARN Cc1nnc([C@@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)[nH]1 ZINC000097145033 407283428 /nfs/dbraw/zinc/28/34/28/407283428.db2.gz UDQXVPCCKSZMQF-ZDUSSCGKSA-N 0 0 314.305 1.471 50 30 DDEARN CN([C@@]1(C#N)CCOC1)S(=O)(=O)c1ccccc1Cl ZINC000097379497 407292679 /nfs/dbraw/zinc/29/26/79/407292679.db2.gz REXFQSWYJWYKPQ-GFCCVEGCSA-N 0 0 300.767 1.643 50 30 DDEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000100642921 407308242 /nfs/dbraw/zinc/30/82/42/407308242.db2.gz GVDGGTVDGZEUGZ-LLVKDONJSA-N 0 0 302.305 1.907 50 30 DDEARN C=CCN1C(=O)C(=CN[C@@H]2CCC[C@@H](C)[C@@H]2C)C(=O)NC1=S ZINC000105339575 407353642 /nfs/dbraw/zinc/35/36/42/407353642.db2.gz RHJBEELGMSBUPV-ROHRRLTFSA-N 0 0 321.446 1.714 50 30 DDEARN O=C1NC2(CCCCC2)C(=O)N1N=Cc1ccc(O)cc1O ZINC000254749524 407467034 /nfs/dbraw/zinc/46/70/34/407467034.db2.gz RHLYNXCEDOTFSP-UHFFFAOYSA-N 0 0 303.318 1.686 50 30 DDEARN CC(C)(C)NC(=O)N1CCC(Nc2nccnc2C#N)CC1 ZINC000195555582 407467899 /nfs/dbraw/zinc/46/78/99/407467899.db2.gz QMBBEMFAJSRRBO-UHFFFAOYSA-N 0 0 302.382 1.733 50 30 DDEARN CC(C)[C@](C)(C#N)NC(=O)CNc1cccc2c1OCC[C@@H]2O ZINC000253418865 407444530 /nfs/dbraw/zinc/44/45/30/407444530.db2.gz BWGLEUGJGKVUGL-YOEHRIQHSA-N 0 0 317.389 1.969 50 30 DDEARN CN([C@]1(C#N)CCOC1)S(=O)(=O)c1cc2ccccc2o1 ZINC000170597916 407447197 /nfs/dbraw/zinc/44/71/97/407447197.db2.gz NROAIRDFSRUXIL-AWEZNQCLSA-N 0 0 306.343 1.736 50 30 DDEARN CCOc1cc(C)nc(N2CCN(c3ccc(C#N)nc3)CC2)n1 ZINC000253432782 407451949 /nfs/dbraw/zinc/45/19/49/407451949.db2.gz OABTWDOAMNCPGI-UHFFFAOYSA-N 0 0 324.388 1.777 50 30 DDEARN Cc1cnc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cn1 ZINC000225487700 407591304 /nfs/dbraw/zinc/59/13/04/407591304.db2.gz UAZUHPBDRVXQDQ-GFCCVEGCSA-N 0 0 324.344 1.130 50 30 DDEARN CN(C)c1ncccc1O[C@H]1CCN(c2cnc(C#N)cn2)C1 ZINC000225574999 407597333 /nfs/dbraw/zinc/59/73/33/407597333.db2.gz BOGBQSZWYOLSQM-ZDUSSCGKSA-N 0 0 310.361 1.467 50 30 DDEARN Cc1nsc(N2CCC[C@@H](CNS(C)(=O)=O)C2)c1C#N ZINC000239591345 407905074 /nfs/dbraw/zinc/90/50/74/407905074.db2.gz BAZAVVIYQITINP-JTQLQIEISA-N 0 0 314.436 1.089 50 30 DDEARN Cn1cc(C#N)cc1C(=O)NCCc1nc2c(s1)CCC2 ZINC000299757520 410609460 /nfs/dbraw/zinc/60/94/60/410609460.db2.gz IQNULOJITCPCKO-UHFFFAOYSA-N 0 0 300.387 1.814 50 30 DDEARN C#CCN1CCN(S(=O)(=O)c2c[nH]c3cccc(F)c32)CC1 ZINC000195437771 222202296 /nfs/dbraw/zinc/20/22/96/222202296.db2.gz TTYOBZSRRBMBHV-UHFFFAOYSA-N 0 0 321.377 1.247 50 30 DDEARN N#Cc1ccc(S(=O)(=O)NCc2noc(C3CC3)n2)cc1 ZINC000343102467 271645076 /nfs/dbraw/zinc/64/50/76/271645076.db2.gz LAFDRYDWSFWKQY-UHFFFAOYSA-N 0 0 304.331 1.297 50 30 DDEARN CC1(C)CC(=O)C(=NNc2ccc3[nH]c(=O)[nH]c3c2)C(=O)C1 ZINC000000445051 278184116 /nfs/dbraw/zinc/18/41/16/278184116.db2.gz VPCLDTQFKUHJHY-UHFFFAOYSA-N 0 0 300.318 1.582 50 30 DDEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccccc1 ZINC000006864535 304813686 /nfs/dbraw/zinc/81/36/86/304813686.db2.gz 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300.314 1.149 50 30 biogenic DDEARN C=C(Cl)CS(=O)(=O)N(C)Cc1cnc(N(C)C)nc1 ZINC000195578851 354298552 /nfs/dbraw/zinc/29/85/52/354298552.db2.gz NVLQYUCBBQLUHW-UHFFFAOYSA-N 0 0 304.803 1.057 50 30 DDEARN C=CCNC(=O)COc1cccc2c1ccn(CCOC)c2=O ZINC000004584331 181127272 /nfs/dbraw/zinc/12/72/72/181127272.db2.gz KPGOXHRALQVJKZ-UHFFFAOYSA-N 0 0 316.357 1.329 50 30 DDEARN N#Cc1cc2c(cc1NC(=O)CSc1nc[nH]n1)OCO2 ZINC000004744212 181146081 /nfs/dbraw/zinc/14/60/81/181146081.db2.gz BLDGHABHPPATTF-UHFFFAOYSA-N 0 0 303.303 1.136 50 30 DDEARN CCOC(=O)C1=C(C)NC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000004813217 181155308 /nfs/dbraw/zinc/15/53/08/181155308.db2.gz LFMJKBRLLNMNAY-XYOKQWHBSA-N 0 0 302.286 1.945 50 30 DDEARN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OC(C)=O)cc2)S1 ZINC000005457879 181245544 /nfs/dbraw/zinc/24/55/44/181245544.db2.gz FVWXGHNHGHLJPO-GHXNOFRVSA-N 0 0 304.327 1.718 50 30 DDEARN O=C1Nc2ccccc2/C1=N\NC(=S)N/N=C/c1ccccc1 ZINC000006343952 181332071 /nfs/dbraw/zinc/33/20/71/181332071.db2.gz 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Cc1cc(C(=O)N[C@@H](C#N)C(C)(C)C)cc(S(N)(=O)=O)c1C ZINC000085440553 291757282 /nfs/dbraw/zinc/75/72/82/291757282.db2.gz NELDFKRIDDNIAK-ZDUSSCGKSA-N 0 0 323.418 1.619 50 30 DDEARN CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 ZINC000058223785 184090266 /nfs/dbraw/zinc/09/02/66/184090266.db2.gz YGGAJYWRVGSFPI-CYBMUJFWSA-N 0 0 321.402 1.047 50 30 DDEARN C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCc2ccncc2)C1=O ZINC000058313068 184104396 /nfs/dbraw/zinc/10/43/96/184104396.db2.gz KPZXEQPMZINHEI-SFHVURJKSA-N 0 0 320.352 1.963 50 30 DDEARN N#Cc1cc2n(n1)CCCN(Cc1nc(-c3ccco3)no1)C2 ZINC000065429730 184343581 /nfs/dbraw/zinc/34/35/81/184343581.db2.gz GWNPJMWUFRNJGN-UHFFFAOYSA-N 0 0 310.317 1.804 50 30 DDEARN CNC(=O)CN1CCC(Nc2ncc(C#N)cc2Cl)CC1 ZINC000065542601 184363766 /nfs/dbraw/zinc/36/37/66/184363766.db2.gz JHIAOKAPMRUIAM-UHFFFAOYSA-N 0 0 307.785 1.229 50 30 DDEARN N#Cc1cccc(C(=O)Nc2ncn(Cc3cccnc3)n2)c1 ZINC000069507993 184520570 /nfs/dbraw/zinc/52/05/70/184520570.db2.gz QCVWHJYDTKLNQK-UHFFFAOYSA-N 0 0 304.313 1.845 50 30 DDEARN C=CCNC(=O)CSc1nnnn1-c1cc(C)ccc1C ZINC000005016322 256518692 /nfs/dbraw/zinc/51/86/92/256518692.db2.gz DFSILQJHNPGZCO-UHFFFAOYSA-N 0 0 303.391 1.673 50 30 DDEARN COC(=O)C1=C(C(C)=O)[C@@H](c2cccc(F)c2)N2NN=NC2=N1 ZINC000000118300 406622778 /nfs/dbraw/zinc/62/27/78/406622778.db2.gz GDTNKJIWJLJKOC-GFCCVEGCSA-N 0 0 317.280 1.440 50 30 DDEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005516647 406732055 /nfs/dbraw/zinc/73/20/55/406732055.db2.gz VSWNJJOOHCPGKU-JLYMINNFSA-N 0 0 324.427 1.698 50 30 DDEARN C#CCN1CC(=O)N(COC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)C1=O ZINC000005159038 406732417 /nfs/dbraw/zinc/73/24/17/406732417.db2.gz VPRAQYXPZIFIOH-TZMCWYRMSA-N 0 0 318.373 1.623 50 30 in-man DDEARN N#Cc1ccc(OC[C@@H](O)CN2CCc3cncnc3C2)cc1 ZINC000069632827 406748737 /nfs/dbraw/zinc/74/87/37/406748737.db2.gz XFEPBSIPJRZNGC-HNNXBMFYSA-N 0 0 310.357 1.146 50 30 DDEARN N#CCOC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1 ZINC000007566982 406761317 /nfs/dbraw/zinc/76/13/17/406761317.db2.gz KYCCCCQKKQUXNL-JTQLQIEISA-N 0 0 311.384 1.646 50 30 DDEARN C=CCNC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O ZINC000002966588 406708276 /nfs/dbraw/zinc/70/82/76/406708276.db2.gz MQPOCEVMRRRSJS-UHFFFAOYSA-N 0 0 316.810 1.717 50 30 DDEARN N#CCc1cccc(C(=O)N2CCCN(c3cccnn3)CC2)c1 ZINC000070021586 406803949 /nfs/dbraw/zinc/80/39/49/406803949.db2.gz LEGDBZXPWFDOAQ-UHFFFAOYSA-N 0 0 321.384 1.895 50 30 DDEARN N#Cc1ccc(C(=O)N2CCCN(c3cccnn3)CC2)cc1 ZINC000070039736 406806365 /nfs/dbraw/zinc/80/63/65/406806365.db2.gz UKCMXHHQSDNYMM-UHFFFAOYSA-N 0 0 307.357 1.701 50 30 DDEARN O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)/N=C/c2ccccc2O)cc1 ZINC000008995854 406799724 /nfs/dbraw/zinc/79/97/24/406799724.db2.gz UHOLCZYARRVRMM-ZONPDTDCSA-N 0 0 316.313 1.814 50 30 DDEARN CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(C)cc2C)c1=O ZINC000010852088 406823512 /nfs/dbraw/zinc/82/35/12/406823512.db2.gz ZVLCRKJXTODDQL-UHFFFAOYSA-N 0 0 311.341 1.401 50 30 DDEARN N#CCc1ccc(NC(=O)CNc2ccccc2C(N)=O)cc1 ZINC000010847624 406823818 /nfs/dbraw/zinc/82/38/18/406823818.db2.gz QCNSPWMQPNLNAR-UHFFFAOYSA-N 0 0 308.341 1.902 50 30 DDEARN CCNC(=S)NC(=N)Nc1nc(C)c2cc(C)ccc2n1 ZINC000013519188 406863339 /nfs/dbraw/zinc/86/33/39/406863339.db2.gz MVIQVAKBTNQPHQ-UHFFFAOYSA-N 0 0 302.407 1.677 50 30 DDEARN Cn1c(N2CCC[C@@H]2c2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000014162310 406872258 /nfs/dbraw/zinc/87/22/58/406872258.db2.gz IHRMYHCCLATHTK-CQSZACIVSA-N 0 0 310.357 1.297 50 30 DDEARN CCCCn1c2nc(N)c(C#N)c(C(C)C)c2c(=O)[nH]c1=O ZINC000024632328 406893431 /nfs/dbraw/zinc/89/34/31/406893431.db2.gz DKQLCZYIZVNVKZ-UHFFFAOYSA-N 0 0 301.350 1.874 50 30 DDEARN C=CCn1cnnc1SCC(=O)NCc1cccc(OC)c1 ZINC000032731671 406951083 /nfs/dbraw/zinc/95/10/83/406951083.db2.gz AOODVHDTMABSQF-UHFFFAOYSA-N 0 0 318.402 1.881 50 30 DDEARN Cc1nnc([C@H]2CN(CCOc3cccc(C#N)c3)CCO2)[nH]1 ZINC000076048475 406952183 /nfs/dbraw/zinc/95/21/83/406952183.db2.gz SDAKPXYKFVNPTL-OAHLLOKOSA-N 0 0 313.361 1.437 50 30 DDEARN CCS(=O)(=O)C[C@H](C)N(C)c1snc(Cl)c1C#N ZINC000078256978 407022395 /nfs/dbraw/zinc/02/23/95/407022395.db2.gz DKSKMTGJZBJPBM-ZETCQYMHSA-N 0 0 307.828 1.928 50 30 DDEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCOC[C@H]1C ZINC000044915044 407034067 /nfs/dbraw/zinc/03/40/67/407034067.db2.gz RXWMQTPPGOWDOM-GFCCVEGCSA-N 0 0 304.394 1.594 50 30 DDEARN COc1ccc(Cn2cnc(C#N)n2)c(Br)c1OC ZINC000048628454 407102657 /nfs/dbraw/zinc/10/26/57/407102657.db2.gz GHSZETQTNHKIPC-UHFFFAOYSA-N 0 0 323.150 1.978 50 30 DDEARN C#CCNC(=O)N[C@@H](CC)[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000089942895 407161550 /nfs/dbraw/zinc/16/15/50/407161550.db2.gz AGYDYSXYAKNXND-IRXDYDNUSA-N 0 0 315.417 1.598 50 30 DDEARN N#Cc1ccccc1N1CCCN(Cc2nnnn2C2CC2)CC1 ZINC000095350327 407207941 /nfs/dbraw/zinc/20/79/41/407207941.db2.gz DJZNHMQSHFUEJN-UHFFFAOYSA-N 0 0 323.404 1.592 50 30 DDEARN C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(-n2cc(C#N)c(N)n2)cc1 ZINC000095983303 407220873 /nfs/dbraw/zinc/22/08/73/407220873.db2.gz TVYLYIFTSXUTHQ-HZMBPMFUSA-N 0 0 311.345 1.690 50 30 DDEARN C[C@@H]1CN(C(=O)CN(C#N)c2ccc(F)c(C#N)c2)C[C@@H](C)O1 ZINC000096436682 407265949 /nfs/dbraw/zinc/26/59/49/407265949.db2.gz OLQWGKXZTOLGPZ-VXGBXAGGSA-N 0 0 316.336 1.621 50 30 DDEARN C[C@](O)(CC(=O)NCC1CCN(CC#N)CC1)c1ccccc1 ZINC000097059453 407277564 /nfs/dbraw/zinc/27/75/64/407277564.db2.gz JQYBVJHPLKIMCW-SFHVURJKSA-N 0 0 315.417 1.636 50 30 DDEARN N#Cc1cc2c(ccn(CCNc3ccccc3)c2=O)[nH]c1=O ZINC000067820592 407285303 /nfs/dbraw/zinc/28/53/03/407285303.db2.gz FONSVPHGVQEHSR-UHFFFAOYSA-N 0 0 306.325 1.674 50 30 DDEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000100642923 407308212 /nfs/dbraw/zinc/30/82/12/407308212.db2.gz GVDGGTVDGZEUGZ-NSHDSACASA-N 0 0 302.305 1.907 50 30 DDEARN O=c1cc(N=Cc2coc3ccc(O)cc3c2=O)[nH]c(=S)[nH]1 ZINC000101302282 407309274 /nfs/dbraw/zinc/30/92/74/407309274.db2.gz IBYONVOAKPEVSC-PJQLUOCWSA-N 0 0 315.310 1.995 50 30 DDEARN OCC#Cc1csc(CN2CCN(c3cccnc3)CC2)c1 ZINC000215180532 407478662 /nfs/dbraw/zinc/47/86/62/407478662.db2.gz MZSPONWNISDJRC-UHFFFAOYSA-N 0 0 313.426 1.809 50 30 DDEARN N#Cc1ccc(CN2CC[C@@H](NC(=O)c3cccnc3)C2=O)cc1 ZINC000191059733 408365493 /nfs/dbraw/zinc/36/54/93/408365493.db2.gz GKGJJAIXFVEQOT-MRXNPFEDSA-N 0 0 320.352 1.484 50 30 DDEARN N#Cc1ccc(C(=O)NCC(=O)N[C@@H](C#N)C2CCCCC2)cc1 ZINC000164263930 408797130 /nfs/dbraw/zinc/79/71/30/408797130.db2.gz IKNUFMPWWUWOEX-INIZCTEOSA-N 0 0 324.384 1.877 50 30 DDEARN CN([C@@](C)(C#N)C1CC1)S(=O)(=O)c1cnn(CC(F)F)c1 ZINC000170620311 221745103 /nfs/dbraw/zinc/74/51/03/221745103.db2.gz SMOUATUQJTXNHC-LBPRGKRZSA-N 0 0 318.349 1.461 50 30 DDEARN N#C[C@H](C(=O)C[C@H]1CCCO1)C(=O)NCCc1ccccc1 ZINC000103504335 418496437 /nfs/dbraw/zinc/49/64/37/418496437.db2.gz OICOILGEOPUZKK-HUUCEWRRSA-N 0 0 300.358 1.623 50 30 DDEARN C=CCNC(=O)NC(C)(C)C(=O)NCCOc1cccc(F)c1 ZINC000048310581 418469246 /nfs/dbraw/zinc/46/92/46/418469246.db2.gz ZUCWUMDRSYTEDM-UHFFFAOYSA-N 0 0 323.368 1.585 50 30 DDEARN COC(=O)c1ccc(-c2ccc(C=Nn3nnnc3N)o2)cc1 ZINC000250478987 222242986 /nfs/dbraw/zinc/24/29/86/222242986.db2.gz VFEFDALJAZDHMA-UHFFFAOYSA-N 0 0 312.289 1.184 50 30 DDEARN COC(=O)NC1(C(=O)N2CCC[C@@](F)(CO)C2)CCCC1 ZINC000328592995 418605120 /nfs/dbraw/zinc/60/51/20/418605120.db2.gz ZSWFIBLIUFWNKR-ZDUSSCGKSA-N 0 0 302.346 1.183 50 30 DDEARN C[C@@H]1CN([C@@H]2CCCN(CC(C)(C)C)C2=O)C[C@H](C)N1CC#N ZINC000585116531 422306809 /nfs/dbraw/zinc/30/68/09/422306809.db2.gz ZYHHUPXGUXZRET-OWCLPIDISA-N 0 0 320.481 1.942 50 30 DDEARN C[C@]1(C(=O)N2CC(Nc3cccc(C#N)c3)C2)CCC(=O)NC1 ZINC000585129164 422309920 /nfs/dbraw/zinc/30/99/20/422309920.db2.gz ZUYYNADEVQGVRN-KRWDZBQOSA-N 0 0 312.373 1.097 50 30 DDEARN C=CCOc1ccccc1C(=O)NC[C@@]1(OCCO)CCOC1 ZINC000585113613 422305100 /nfs/dbraw/zinc/30/51/00/422305100.db2.gz RUMZOPFIYZCZPU-KRWDZBQOSA-N 0 0 321.373 1.149 50 30 DDEARN C=CCN(CCC(=O)NC(N)=O)c1nc2c(s1)CCCC2 ZINC000069739407 277853462 /nfs/dbraw/zinc/85/34/62/277853462.db2.gz MEBCPWZAXWDKEK-UHFFFAOYSA-N 0 0 308.407 1.599 50 30 DDEARN Clc1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)c(Cl)c1 ZINC000019325628 294102828 /nfs/dbraw/zinc/10/28/28/294102828.db2.gz ONZSPIXUIVNHAB-HAVNEIBRSA-N 0 0 311.216 1.970 50 30 DDEARN C[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N1CCOCC1 ZINC000076054584 300108189 /nfs/dbraw/zinc/10/81/89/300108189.db2.gz VEMSITWWHXAAHH-GJZGRUSLSA-N 0 0 305.422 1.640 50 30 DDEARN N#CCCN(C(=O)[C@H]1CC1[N+](=O)[O-])c1ccc2c(c1)OCCO2 ZINC000071900177 303151852 /nfs/dbraw/zinc/15/18/52/303151852.db2.gz QWYVANHJFWXDHV-RYUDHWBXSA-N 0 0 317.301 1.370 50 30 DDEARN C=CCc1cc(CN2CC[C@H](O)[C@H](O)C2)cc(OC)c1OCC ZINC000670459527 484844367 /nfs/dbraw/zinc/84/43/67/484844367.db2.gz WYLTUJIUFWILJF-JKSUJKDBSA-N 0 0 321.417 1.750 50 30 DDEARN C=CCNC(=O)c1nnn2c1CO[C@@H](c1ccc(OC)cc1)C2 ZINC000263616856 490710667 /nfs/dbraw/zinc/71/06/67/490710667.db2.gz KXIMMSPQPPBDPL-CQSZACIVSA-N 0 0 314.345 1.474 50 30 DDEARN C=C(C)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000032842610 518609454 /nfs/dbraw/zinc/60/94/54/518609454.db2.gz ZGEXCXCRBBEJNY-UHFFFAOYSA-N 0 0 308.359 1.611 50 30 DDEARN C=CCNC(=O)[C@H](C)Sc1nnnn1-c1cccc(F)c1 ZINC000018593399 518926481 /nfs/dbraw/zinc/92/64/81/518926481.db2.gz STOJZVSMXOHYHB-VIFPVBQESA-N 0 0 307.354 1.584 50 30 DDEARN C=CCn1cnnc1SCC(=O)Nc1nnc(C(C)C)o1 ZINC000032832018 519284143 /nfs/dbraw/zinc/28/41/43/519284143.db2.gz IRLYCSAWPNCCJA-UHFFFAOYSA-N 0 0 308.367 1.701 50 30 DDEARN CC(C)[C@](C)(C#N)NC(=O)CSc1n[nH]c([C@@H]2CCCO2)n1 ZINC000014066065 519829033 /nfs/dbraw/zinc/82/90/33/519829033.db2.gz DOOWRQJAEJDHRX-HZMBPMFUSA-N 0 0 323.422 1.803 50 30 DDEARN CCCCNC(=O)/C(C#N)=N/OS(=O)(=O)c1ccc(C)cc1 ZINC000026465544 520602681 /nfs/dbraw/zinc/60/26/81/520602681.db2.gz IRYNHDMEXRGRJN-GHRIWEEISA-N 0 0 323.374 1.496 50 30 DDEARN COc1ccc(CN2C[C@@H](C(=O)N[C@@H](C)CC#N)CC2=O)cc1 ZINC000069563401 524040397 /nfs/dbraw/zinc/04/03/97/524040397.db2.gz ZZYIZJFGAYFBTQ-JSGCOSHPSA-N 0 0 315.373 1.462 50 30 DDEARN COc1ccc(CN2C[C@H](C(=O)N(C)CCC#N)CC2=O)cc1 ZINC000069810734 524041176 /nfs/dbraw/zinc/04/11/76/524041176.db2.gz NXAVPUYQTCMRSR-CQSZACIVSA-N 0 0 315.373 1.416 50 30 DDEARN Cc1c(C(=O)ONC(=N)c2cccnc2)cccc1[N+](=O)[O-] ZINC000004723539 525668516 /nfs/dbraw/zinc/66/85/16/525668516.db2.gz RQQANDVZADSTSE-UHFFFAOYSA-N 0 0 300.274 1.776 50 30 DDEARN N=C(NOC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1 ZINC000018161848 526803794 /nfs/dbraw/zinc/80/37/94/526803794.db2.gz ZNIFCGNLDPWOHO-UHFFFAOYSA-N 0 0 300.274 1.396 50 30 DDEARN C=C1CCN(C(=O)CCCS(=O)(=O)N2CCCC2)CC1 ZINC000330702745 526893533 /nfs/dbraw/zinc/89/35/33/526893533.db2.gz KFHJYOBEWRYJPI-UHFFFAOYSA-N 0 0 300.424 1.371 50 30 DDEARN C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C\C ZINC000033926682 696127387 /nfs/dbraw/zinc/12/73/87/696127387.db2.gz WUOYPKDRZKCARM-WAYWQWQTSA-N 0 0 306.391 1.668 50 30 DDEARN COCCN(C)c1ccc(/C=C/C(=O)c2cnn(C)n2)cn1 ZINC000864086549 706064197 /nfs/dbraw/zinc/06/41/97/706064197.db2.gz LAHLUOLNHNYBGR-GQCTYLIASA-N 0 0 301.350 1.189 50 30 DDEARN C[C@@H]1CN(C(=O)NOCCC(F)(F)F)C[C@@H](C)N1CC#N ZINC000864095523 706065938 /nfs/dbraw/zinc/06/59/38/706065938.db2.gz PIEZFIXRBXUQGW-NXEZZACHSA-N 0 0 308.304 1.498 50 30 DDEARN N#Cc1cnc(N2CCO[C@@H](CN3CCOCC3)C2)c(Cl)c1 ZINC000952992164 721533646 /nfs/dbraw/zinc/53/36/46/721533646.db2.gz BBBVDYZSHFXMTP-ZDUSSCGKSA-N 0 0 322.796 1.144 50 30 DDEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](c2nnc(N)o2)C1 ZINC000585092537 771941891 /nfs/dbraw/zinc/94/18/91/771941891.db2.gz CWPQMJLIZIEKCX-SECBINFHSA-N 0 0 314.305 1.816 50 30 DDEARN N#Cc1ccc(NCC(=O)NCC[S@@](=O)C(F)(F)F)cc1 ZINC000585127861 771960149 /nfs/dbraw/zinc/96/01/49/771960149.db2.gz LFSFQPLCKUHVBL-OAQYLSRUSA-N 0 0 319.308 1.355 50 30 DDEARN C#CCCC1(CCC(=O)N2CCCN(C(=O)CC)CC2)N=N1 ZINC000952881987 775638983 /nfs/dbraw/zinc/63/89/83/775638983.db2.gz QSEVWQCNFLBPTG-UHFFFAOYSA-N 0 0 304.394 1.813 50 30 DDEARN N#Cc1ccc(OC2CCN(S(=O)(=O)C3CC3)CC2)nc1 ZINC000090607660 185306561 /nfs/dbraw/zinc/30/65/61/185306561.db2.gz MVLOECOMPGVQRO-UHFFFAOYSA-N 0 0 307.375 1.289 50 30 DDEARN N#CCCNC(=O)COC(=O)/C=C\c1cccc2cccnc12 ZINC000096973071 185395031 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O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000000438361 180791277 /nfs/dbraw/zinc/79/12/77/180791277.db2.gz UWKNTTUNLKIASF-GXDHUFHOSA-N 0 0 305.315 1.907 50 30 DDEARN CO[C@@H](C)C(N)=NO[C@H](C)C(=O)NCc1ccccc1Cl ZINC000075092369 353346413 /nfs/dbraw/zinc/34/64/13/353346413.db2.gz CPZLPOHUVPEXDQ-VHSXEESVSA-N 0 0 313.785 1.668 50 30 DDEARN C[S@@](=O)C[C@@H](NC(=O)c1ccc(C#N)cn1)c1ccccc1 ZINC000083990084 353716028 /nfs/dbraw/zinc/71/60/28/353716028.db2.gz FNFVAIGMRZZVHH-QRQCRPRQSA-N 0 0 313.382 1.803 50 30 DDEARN Cc1noc([C@H]2COCCN2Cc2cc(F)ccc2C#N)n1 ZINC000097096319 353917199 /nfs/dbraw/zinc/91/71/99/353917199.db2.gz URSXMIPATHURAH-CQSZACIVSA-N 0 0 302.309 1.962 50 30 DDEARN C=CCNC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O ZINC000003600957 181039150 /nfs/dbraw/zinc/03/91/50/181039150.db2.gz VOHIAWFJQVLYOB-KRWDZBQOSA-N 0 0 313.357 1.072 50 30 DDEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 ZINC000004083991 181071103 /nfs/dbraw/zinc/07/11/03/181071103.db2.gz ZGOYENBAJJKRMN-AWEZNQCLSA-N 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Cc1ccc(N2CC[C@H](C(=O)n3ncc(C#N)c3N)C2=O)cc1C ZINC000155956148 197076950 /nfs/dbraw/zinc/07/69/50/197076950.db2.gz IFTWLLYTWAOTAP-AWEZNQCLSA-N 0 0 323.356 1.647 50 30 DDEARN N#Cc1cccc([C@H]2NC(=O)c3ccccc3N2CC(N)=O)c1 ZINC000012734465 256525341 /nfs/dbraw/zinc/52/53/41/256525341.db2.gz ASXIUBCHBWOWDQ-INIZCTEOSA-N 0 0 306.325 1.292 50 30 DDEARN C=C(C)Cn1c(S[C@@H](C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000000266841 406637021 /nfs/dbraw/zinc/63/70/21/406637021.db2.gz WWDBCBOCHNZIHQ-VIFPVBQESA-N 0 0 322.390 1.069 50 30 DDEARN COc1cc(Br)c(O)c(/C=N/NC(N)=S)c1 ZINC000001392949 406668405 /nfs/dbraw/zinc/66/84/05/406668405.db2.gz FJXMFGLNGKNABH-UUILKARUSA-N 0 0 304.169 1.330 50 30 DDEARN C=CCSC[C@@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139284 406684741 /nfs/dbraw/zinc/68/47/41/406684741.db2.gz TWYKPIVXXKBIHO-ZNMIVQPWSA-N 0 0 320.458 1.548 50 30 biogenic DDEARN CC(C)N(CCC#N)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000069566636 406735250 /nfs/dbraw/zinc/73/52/50/406735250.db2.gz 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DDEARN C=CCCC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(N)=O)cc1 ZINC000818027310 702558202 /nfs/dbraw/zinc/55/82/02/702558202.db2.gz KVPJESSVHWSBNZ-AWEZNQCLSA-N 0 0 300.358 1.925 50 30 DDEARN C#CC[C@H](CO)NC(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000864095375 706065716 /nfs/dbraw/zinc/06/57/16/706065716.db2.gz IEVZMEZHWIFGIR-KGLIPLIRSA-N 0 0 321.446 1.568 50 30 DDEARN C=C(C)C[C@@H](C)C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000952961742 721528405 /nfs/dbraw/zinc/52/84/05/721528405.db2.gz RRSAKZCZTKSAOF-UPJWGTAASA-N 0 0 312.410 1.685 50 30 DDEARN CN(CC(=O)N(c1cccc(C#N)c1)C1CCC1)S(C)(=O)=O ZINC000585125707 771957189 /nfs/dbraw/zinc/95/71/89/771957189.db2.gz CFOVULQFZYDPEI-UHFFFAOYSA-N 0 0 321.402 1.335 50 30 DDEARN N#C[C@H](C(=O)CCNC(=O)OCC(F)(F)F)c1ccccn1 ZINC000079334962 185165488 /nfs/dbraw/zinc/16/54/88/185165488.db2.gz OSOFKWNFAURLDM-VIFPVBQESA-N 0 0 315.251 1.936 50 30 DDEARN CS(=O)(=O)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090730568 185311726 /nfs/dbraw/zinc/31/17/26/185311726.db2.gz 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CCOC(=O)N1CC[C@H](N2CCCn3nc(C#N)cc3C2)C1 ZINC000584894212 354795474 /nfs/dbraw/zinc/79/54/74/354795474.db2.gz VERKHRLHSQDLEP-ZDUSSCGKSA-N 0 0 303.366 1.191 50 30 DDEARN O=C(NC[C@H](O)CO)Nc1cccc(C#Cc2ccccc2)c1 ZINC000091165653 193010045 /nfs/dbraw/zinc/01/00/45/193010045.db2.gz NQLLHLKPYHLTFW-KRWDZBQOSA-N 0 0 310.353 1.561 50 30 DDEARN COc1ccc(NN=C2C(=O)N(CO)N=C2C(F)(F)F)cc1 ZINC000008207977 181534889 /nfs/dbraw/zinc/53/48/89/181534889.db2.gz GGOBCICSIAJIRC-MFOYZWKCSA-N 0 0 316.239 1.173 50 30 DDEARN CCCCCOC[C@@H]1C[C@@H](C/C(C)=N/NC(N)=S)C(=O)O1 ZINC000008830057 181587854 /nfs/dbraw/zinc/58/78/54/181587854.db2.gz HVHCLEAMPDBTLN-GIBJHAEVSA-N 0 0 315.439 1.724 50 30 DDEARN COCc1nn(Cc2ccc(C#N)cc2Br)c(=O)o1 ZINC000097232470 193695491 /nfs/dbraw/zinc/69/54/91/193695491.db2.gz GSEKNHHRHMEFNG-UHFFFAOYSA-N 0 0 324.134 1.665 50 30 DDEARN N#Cc1ccc(OCCn2nnn(-c3ccccc3)c2=O)cc1 ZINC000014249096 181943011 /nfs/dbraw/zinc/94/30/11/181943011.db2.gz BOEKDYHNLKMIGP-UHFFFAOYSA-N 0 0 307.313 1.380 50 30 DDEARN CN(c1ccccc1C(N)=O)S(=O)(=O)c1ccc(C#N)cc1 ZINC000016098086 182034139 /nfs/dbraw/zinc/03/41/39/182034139.db2.gz RZRWDYUKSQECCW-UHFFFAOYSA-N 0 0 315.354 1.482 50 30 DDEARN CC(=O)C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000018084674 182092555 /nfs/dbraw/zinc/09/25/55/182092555.db2.gz UAWKJTPTJPWSJQ-CYBMUJFWSA-N 0 0 320.301 1.262 50 30 DDEARN Cc1ccc(C)c(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1 ZINC000019322344 182114960 /nfs/dbraw/zinc/11/49/60/182114960.db2.gz TTYGFSMQABWEEF-UHFFFAOYSA-N 0 0 317.462 1.559 50 30 DDEARN C#CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C ZINC000022761513 182333265 /nfs/dbraw/zinc/33/32/65/182333265.db2.gz GPFZSWLAMNTNOW-AWEZNQCLSA-N 0 0 308.403 1.047 50 30 DDEARN N#Cc1nc(Cc2cccs2)oc1N1CCC(C(N)=O)CC1 ZINC000098086588 193783322 /nfs/dbraw/zinc/78/33/22/193783322.db2.gz VOIXLMOPAWVMAQ-UHFFFAOYSA-N 0 0 316.386 1.900 50 30 DDEARN N#CCc1ccc(NC(=O)c2ccc(S(N)(=O)=O)o2)cc1 ZINC000040105440 183035246 /nfs/dbraw/zinc/03/52/46/183035246.db2.gz 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C=CCNC(=O)NC(=O)CN(C[C@H](O)CC)c1ccccc1 ZINC000058315475 184104733 /nfs/dbraw/zinc/10/47/33/184104733.db2.gz MABQJOPDENKDPR-CQSZACIVSA-N 0 0 305.378 1.276 50 30 DDEARN N#Cc1cccc(CNC(=O)NCCNC(=O)c2cccnc2)c1 ZINC000061915103 184195233 /nfs/dbraw/zinc/19/52/33/184195233.db2.gz FYPJZSPFBQYHBV-UHFFFAOYSA-N 0 0 323.356 1.182 50 30 DDEARN CCOc1ccccc1C(=O)NCC(=O)N(C)C[C@H](C)C#N ZINC000063747542 184287240 /nfs/dbraw/zinc/28/72/40/184287240.db2.gz NMNPUSJFSHFOFZ-GFCCVEGCSA-N 0 0 303.362 1.433 50 30 DDEARN C=CCOc1ccccc1CN1C[C@@H]2C[NH2+]C[C@]2(C(=O)[O-])C1 ZINC000065501749 184355440 /nfs/dbraw/zinc/35/54/40/184355440.db2.gz MZWBADDXTVHOOJ-YOEHRIQHSA-N 0 0 302.374 1.357 50 30 DDEARN C=CCNC(=O)CN1CCN(c2cncc(SCC)n2)CC1 ZINC000065519627 184358727 /nfs/dbraw/zinc/35/87/27/184358727.db2.gz GYMUKXWYSYCIEX-UHFFFAOYSA-N 0 0 321.450 1.013 50 30 DDEARN COc1cccc(CN2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000334158444 533475088 /nfs/dbraw/zinc/47/50/88/533475088.db2.gz OMLCUHFEGVOKBS-VXGBXAGGSA-P 0 0 313.424 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/nfs/dbraw/zinc/73/10/31/406731031.db2.gz SIHZZDXUEZZGOP-NSHDSACASA-N 0 0 315.354 1.689 50 30 DDEARN C=CCNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000008316769 406783295 /nfs/dbraw/zinc/78/32/95/406783295.db2.gz DFCYMPNJEFOQNM-ZDUSSCGKSA-N 0 0 324.402 1.060 50 30 DDEARN C#CC(CC)(CC)NC(=O)CN1C(=O)NC2(CCCC2)C1=O ZINC000009737729 406812664 /nfs/dbraw/zinc/81/26/64/406812664.db2.gz GRFDYIYPNXMHFE-UHFFFAOYSA-N 0 0 305.378 1.159 50 30 DDEARN CCCCN1C(=O)C(=O)N(Cc2ccc(C#N)cc2F)C1=O ZINC000010889941 406824532 /nfs/dbraw/zinc/82/45/32/406824532.db2.gz GGWKBKULEQPYLJ-UHFFFAOYSA-N 0 0 303.293 1.788 50 30 DDEARN C=CCO[C@H](C)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000071863739 406855174 /nfs/dbraw/zinc/85/51/74/406855174.db2.gz NBXVSJLBVIBLKK-NVXWUHKLSA-N 0 0 318.417 1.455 50 30 DDEARN CC[C@@]1(C)NC(=O)N(N=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000013122034 406857546 /nfs/dbraw/zinc/85/75/46/406857546.db2.gz FQJPKXMUQPLVCH-OAHLLOKOSA-N 0 0 321.333 1.464 50 30 DDEARN C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C 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Cc1ccc(OCC(=O)NCC#N)c(-n2nc3ccccc3n2)c1 ZINC000096191770 407246653 /nfs/dbraw/zinc/24/66/53/407246653.db2.gz NMAZPJYXYDXUPB-UHFFFAOYSA-N 0 0 321.340 1.748 50 30 DDEARN C=CCn1c(CN2C[C@H]3[C@H](C(=O)N(C)C)[C@H]3C2)nc2ccccc21 ZINC000102859939 407327688 /nfs/dbraw/zinc/32/76/88/407327688.db2.gz KTNZZUNCDUBLPM-UOIKSKOESA-N 0 0 324.428 1.988 50 30 DDEARN N#C[C@@H]1COCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000096428491 407265026 /nfs/dbraw/zinc/26/50/26/407265026.db2.gz IYFCNZGIJICZDB-CQSZACIVSA-N 0 0 302.355 1.753 50 30 DDEARN C#CCN(CC(F)(F)F)S(=O)(=O)c1cnn(C(C)C)c1 ZINC000096427760 407265116 /nfs/dbraw/zinc/26/51/16/407265116.db2.gz UHEUTRHXKPATFK-UHFFFAOYSA-N 0 0 309.313 1.650 50 30 DDEARN N#C[C@H]1COCCN1C(=O)Cc1cccc(Br)c1 ZINC000096449698 407268551 /nfs/dbraw/zinc/26/85/51/407268551.db2.gz VIOIRGCJVUTMFC-LBPRGKRZSA-N 0 0 309.163 1.743 50 30 DDEARN COC(=O)[C@H](O)C1CCN(Cc2cc(C#N)ccc2F)CC1 ZINC000096483402 407271900 /nfs/dbraw/zinc/27/19/00/407271900.db2.gz CVDKPWVMHJRMMH-OAHLLOKOSA-N 0 0 306.337 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ZINC000252622653 408807217 /nfs/dbraw/zinc/80/72/17/408807217.db2.gz NZRZSJZQGYNLCZ-UHFFFAOYSA-N 0 0 310.745 1.368 50 30 DDEARN C=CCNC(=O)NC(=O)CN(CC)Cc1cccc([N+](=O)[O-])c1 ZINC000048041154 418463516 /nfs/dbraw/zinc/46/35/16/418463516.db2.gz LBPPRMHNJUHKSR-UHFFFAOYSA-N 0 0 320.349 1.429 50 30 DDEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102805304 418495565 /nfs/dbraw/zinc/49/55/65/418495565.db2.gz JIXIHUAQPBKNEP-SSUFTNFISA-N 0 0 321.329 1.332 50 30 DDEARN C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](COCC)C1 ZINC000408520152 418808015 /nfs/dbraw/zinc/80/80/15/418808015.db2.gz NTNSSVIZJDLHNL-KBPBESRZSA-N 0 0 324.421 1.788 50 30 DDEARN N#Cc1cc(N2CCS(=O)(=O)CC2)nc2ccc(Cl)cc12 ZINC000095409593 274920438 /nfs/dbraw/zinc/92/04/38/274920438.db2.gz AYPJHVLOTLRNEU-UHFFFAOYSA-N 0 0 321.789 1.995 50 30 DDEARN CCN1C/C(=C\c2cnn(C)c2)C(=O)/C(=C/c2cnn(C)c2)C1 ZINC000096305272 276148541 /nfs/dbraw/zinc/14/85/41/276148541.db2.gz IZOVAIDEPIKHKI-IAGONARPSA-N 0 0 311.389 1.525 50 30 DDEARN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2Cc1ccc(Cl)cc1 ZINC000334158082 280384298 /nfs/dbraw/zinc/38/42/98/280384298.db2.gz NIIXZLNVWFPFEL-MNOVXSKESA-P 0 0 317.843 1.753 50 30 DDEARN C[N@@H+]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1C(=O)[O-] ZINC000106703760 290047702 /nfs/dbraw/zinc/04/77/02/290047702.db2.gz AJWIXBSGZVKVDV-MRXNPFEDSA-N 0 0 316.401 1.010 50 30 DDEARN N#Cc1ncn(CC(=O)N2CCC[C@H](C(F)(F)F)C2)c1C#N ZINC000097379954 337382803 /nfs/dbraw/zinc/38/28/03/337382803.db2.gz IOCUZSGGBZNLNV-VIFPVBQESA-N 0 0 311.267 1.427 50 30 DDEARN N#Cc1cnc(NC[C@@H]2CC(=O)N(C3CCCC3)C2)nc1N ZINC000670451125 484837498 /nfs/dbraw/zinc/83/74/98/484837498.db2.gz YUHSIBMGDWYQNX-JTQLQIEISA-N 0 0 300.366 1.133 50 30 DDEARN C=CCN(Cc1ccccc1C)C(=O)CCNS(C)(=O)=O ZINC000055575847 518786243 /nfs/dbraw/zinc/78/62/43/518786243.db2.gz MXXDJLPGZGOJRW-UHFFFAOYSA-N 0 0 310.419 1.449 50 30 DDEARN C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(N)=O ZINC000002746970 519181771 /nfs/dbraw/zinc/18/17/71/519181771.db2.gz ZRUIICZTCLXKQB-UHFFFAOYSA-N 0 0 317.418 1.962 50 30 DDEARN CCOC(=O)C1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 ZINC000032668171 520574887 /nfs/dbraw/zinc/57/48/87/520574887.db2.gz IWLQMOFUNNYGMV-UHFFFAOYSA-N 0 0 321.421 1.604 50 30 DDEARN Cc1ccc(Cl)c(OCC(=O)OCC(=O)N(C)CCC#N)c1 ZINC000013160576 524710683 /nfs/dbraw/zinc/71/06/83/524710683.db2.gz SBPTWPSVCHKAFB-UHFFFAOYSA-N 0 0 324.764 1.943 50 30 DDEARN C[C@@H]1CN(C(=O)CN(CCC#N)Cc2ccccn2)C[C@@H](C)O1 ZINC000079020229 524775878 /nfs/dbraw/zinc/77/58/78/524775878.db2.gz YVGKTPQBMBMQQO-HUUCEWRRSA-N 0 0 316.405 1.433 50 30 DDEARN CS(=O)(=O)CCC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000952981820 721531668 /nfs/dbraw/zinc/53/16/68/721531668.db2.gz VGHXOIOBJDSIDE-UHFFFAOYSA-N 0 0 320.414 1.505 50 30 DDEARN CC(=O)N1CCN(Cc2ccc(C#Cc3cn[nH]c3)cc2)CC1 ZINC000952995082 721534686 /nfs/dbraw/zinc/53/46/86/721534686.db2.gz CNIJZZKYCWISMM-UHFFFAOYSA-N 0 0 308.385 1.474 50 30 DDEARN C#CCCC1(CCC(=O)N(C)CCN2C[C@@H](C)O[C@@H](C)C2)N=N1 ZINC000952880573 775631944 /nfs/dbraw/zinc/63/19/44/775631944.db2.gz 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C#CCOC1CCN(S(=O)(=O)c2cc(C)cc(F)c2)CC1 ZINC000096446611 193650566 /nfs/dbraw/zinc/65/05/66/193650566.db2.gz MERCHAAVAZFQLN-UHFFFAOYSA-N 0 0 311.378 1.937 50 30 DDEARN CC1=NN(C(N)=S)C(=O)C1=NNc1ccc(C)c([N+](=O)[O-])c1 ZINC000008424351 181555939 /nfs/dbraw/zinc/55/59/39/181555939.db2.gz AYCASPFFQCPCLY-GDNBJRDFSA-N 0 0 320.334 1.133 50 30 DDEARN COC(=O)C1=C(C(=O)C2CC2)[C@H](c2ccccc2)NC(=O)N1C ZINC000008718068 181577925 /nfs/dbraw/zinc/57/79/25/181577925.db2.gz QUWCQCRFCMHFJB-ZDUSSCGKSA-N 0 0 314.341 1.789 50 30 DDEARN NC(=O)COC(=O)CON=C1c2ccccc2-c2ccccc21 ZINC000009591284 181630410 /nfs/dbraw/zinc/63/04/10/181630410.db2.gz CSFXRVJCOWXIQQ-UHFFFAOYSA-N 0 0 310.309 1.465 50 30 DDEARN Cc1cccc(S(=O)(=O)NCC(C)(C)C[C@H](C)O)c1C#N ZINC000096502226 193673456 /nfs/dbraw/zinc/67/34/56/193673456.db2.gz AVVKAWGPZPKIRF-LBPRGKRZSA-N 0 0 310.419 1.942 50 30 DDEARN C#CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(Cc2ccccn2)C1 ZINC000012434771 181762009 /nfs/dbraw/zinc/76/20/09/181762009.db2.gz DGMMXTFPVLQKGT-OAHLLOKOSA-N 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CSCC[C@H]1NC(=O)N(Cc2ccc(C#N)cc2F)C1=O ZINC000011291414 406827906 /nfs/dbraw/zinc/82/79/06/406827906.db2.gz ZNMHZWYSWAKYAK-GFCCVEGCSA-N 0 0 307.350 1.871 50 30 DDEARN C=CCNC(=O)c1nnn(-c2ccc(OCC)cc2)c1COC ZINC000012274066 406840655 /nfs/dbraw/zinc/84/06/55/406840655.db2.gz QTYAHFVDHZLQKA-UHFFFAOYSA-N 0 0 316.361 1.728 50 30 DDEARN CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 ZINC000012502280 406846791 /nfs/dbraw/zinc/84/67/91/406846791.db2.gz MXWDSZWTBOCWBK-UHFFFAOYSA-N 0 0 307.394 1.938 50 30 in-vivo DDEARN COC(=O)C1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1 ZINC000012793189 406853201 /nfs/dbraw/zinc/85/32/01/406853201.db2.gz SMEVVQJELUBBEB-UHFFFAOYSA-N 0 0 322.386 1.273 50 30 DDEARN N#Cc1ccc(S(=O)(=O)NC[C@@H]2Cc3ccccc3O2)cc1 ZINC000026866548 406907431 /nfs/dbraw/zinc/90/74/31/406907431.db2.gz PLFLLOJHCPMZSW-AWEZNQCLSA-N 0 0 314.366 1.840 50 30 DDEARN COC(=O)[C@H]1CCCCN1CC(=O)Nc1cccc(C#N)c1 ZINC000027560574 406911348 /nfs/dbraw/zinc/91/13/48/406911348.db2.gz IKLKCDSEHBTIBJ-CQSZACIVSA-N 0 0 301.346 1.524 50 30 DDEARN C#CCN1CCN(C(=O)CNc2ccccc2-n2cccn2)CC1 ZINC000075105177 406921926 /nfs/dbraw/zinc/92/19/26/406921926.db2.gz YWIOCSVIUNRUDR-UHFFFAOYSA-N 0 0 323.400 1.062 50 30 DDEARN CN(C)c1ncccc1CNS(=O)(=O)c1cccc(C#N)c1 ZINC000032437930 406948007 /nfs/dbraw/zinc/94/80/07/406948007.db2.gz QPDCONIWFGQGIB-UHFFFAOYSA-N 0 0 316.386 1.498 50 30 DDEARN Cc1nnc([C@@H]2CN(CCOc3ccccc3C#N)CCO2)[nH]1 ZINC000076048656 406951819 /nfs/dbraw/zinc/95/18/19/406951819.db2.gz FQMMWWVEZCKPMR-HNNXBMFYSA-N 0 0 313.361 1.437 50 30 DDEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccncc2)CC1 ZINC000048332140 407095146 /nfs/dbraw/zinc/09/51/46/407095146.db2.gz AQUUNIJRDCEDAU-UHFFFAOYSA-N 0 0 323.356 1.781 50 30 DDEARN COc1ccc2c(c1)OC[C@H](CNC(=O)c1ccc(C#N)nc1)C2 ZINC000092028791 407186434 /nfs/dbraw/zinc/18/64/34/407186434.db2.gz IMXIADACMXAVEW-LBPRGKRZSA-N 0 0 323.352 1.943 50 30 DDEARN C=CCn1cc(CN2CCN(c3nccnc3C#N)CC2)c(C)n1 ZINC000055393263 407203072 /nfs/dbraw/zinc/20/30/72/407203072.db2.gz LERVMQKOMQJMRH-UHFFFAOYSA-N 0 0 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CC[C@H]1C(=O)N(C)CCN1C(=O)NCc1ccc(C#N)cc1 ZINC000534578503 269995646 /nfs/dbraw/zinc/99/56/46/269995646.db2.gz JTPMADDXGOIUQP-AWEZNQCLSA-N 0 0 300.362 1.320 50 30 DDEARN C#CCNC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O ZINC000032740755 275384447 /nfs/dbraw/zinc/38/44/47/275384447.db2.gz UTHZCDOEHYLSDO-UHFFFAOYSA-N 0 0 301.733 1.557 50 30 DDEARN C=CCCS(=O)(=O)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000095986787 277835338 /nfs/dbraw/zinc/83/53/38/277835338.db2.gz MPAIMFFVVXWRSZ-OCCSQVGLSA-N 0 0 312.435 1.368 50 30 DDEARN Cc1ccccc1-c1c(C#N)c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000091690412 278946645 /nfs/dbraw/zinc/94/66/45/278946645.db2.gz WTAZJDZTJBASQH-UHFFFAOYSA-N 0 0 321.340 1.062 50 30 DDEARN CC1(C)CC(=O)C2C(=Nc3nc(N)nn3[C@H]2c2cccnc2)C1 ZINC000018199810 280891806 /nfs/dbraw/zinc/89/18/06/280891806.db2.gz DJMJCFPXNVURNF-ZDUSSCGKSA-N 0 0 310.361 1.913 50 30 DDEARN C[C@H]1COCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000040528122 300348287 /nfs/dbraw/zinc/34/82/87/300348287.db2.gz AJHABDQQZPMJLW-VIFPVBQESA-N 0 0 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C[C@@]1(c2ccccn2)NC(=O)N(Cc2ccccc2C#N)C1=O ZINC000057847453 184057298 /nfs/dbraw/zinc/05/72/98/184057298.db2.gz LLFXKNURSRIAJM-KRWDZBQOSA-N 0 0 306.325 1.920 50 30 DDEARN N#Cc1cccnc1NC[C@H]([C@H]1CCOC1)N1CCOCC1 ZINC000058229951 184091598 /nfs/dbraw/zinc/09/15/98/184091598.db2.gz FBQCQUYGLJAEOL-LSDHHAIUSA-N 0 0 302.378 1.102 50 30 DDEARN CN(C)c1cc(CNS(=O)(=O)c2cccc(C#N)c2)ccn1 ZINC000065412713 184340797 /nfs/dbraw/zinc/34/07/97/184340797.db2.gz AQAAKJLGDDRERF-UHFFFAOYSA-N 0 0 316.386 1.498 50 30 DDEARN Cc1nc(C#N)c(C#N)n1Cc1cc(=O)n2c(C)cccc2n1 ZINC000155311143 197042117 /nfs/dbraw/zinc/04/21/17/197042117.db2.gz RJFNPZXKWCQZMV-UHFFFAOYSA-N 0 0 304.313 1.300 50 30 DDEARN Cc1noc(CN2CCN(c3cccc(F)c3C#N)CC2)n1 ZINC000029859225 134675024 /nfs/dbraw/zinc/67/50/24/134675024.db2.gz BLQDEIMRZPRTTC-UHFFFAOYSA-N 0 0 301.325 1.711 50 30 DDEARN CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2O)c1=O ZINC000001100610 406663588 /nfs/dbraw/zinc/66/35/88/406663588.db2.gz LWLIQZSVCNGOCD-CAOOACKPSA-N 0 0 312.333 1.171 50 30 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N#Cc1ccc(CCC(=O)N2CCC[C@H](n3cncn3)C2)cc1 ZINC000072234781 191079879 /nfs/dbraw/zinc/07/98/79/191079879.db2.gz LCLKYYQVCHSBBH-INIZCTEOSA-N 0 0 309.373 1.946 50 30 DDEARN N#Cc1ccc(CN2CCN(C(=O)NCC(F)F)CC2)cc1 ZINC000073149223 353240892 /nfs/dbraw/zinc/24/08/92/353240892.db2.gz JPWVYKAAZJPMLQ-UHFFFAOYSA-N 0 0 308.332 1.651 50 30 DDEARN Cn1ccnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000004865290 181165140 /nfs/dbraw/zinc/16/51/40/181165140.db2.gz JUEHCDGWUHMGSR-UHFFFAOYSA-N 0 0 317.330 1.931 50 30 DDEARN Nn1cnnc1N=NCc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000005368740 181235102 /nfs/dbraw/zinc/23/51/02/181235102.db2.gz RCKZQUMRCGOJOE-VIZOYTHASA-N 0 0 313.277 1.606 50 30 DDEARN N#Cc1c2c(sc1NC(=O)c1cc([N+](=O)[O-])n[nH]1)CCC2 ZINC000005635142 181266881 /nfs/dbraw/zinc/26/68/81/181266881.db2.gz QWIIYHOOJUNVEB-UHFFFAOYSA-N 0 0 303.303 1.992 50 30 DDEARN N#Cc1cccnc1N1CCCN(c2ncccc2C#N)CC1 ZINC000026701172 283218066 /nfs/dbraw/zinc/21/80/66/283218066.db2.gz RATVBPLUGVLFNN-UHFFFAOYSA-N 0 0 304.357 1.937 50 30 DDEARN C=CC[NH2+][C@@H](CC(=O)Nc1ccc(OC)cc1OC)C(=O)[O-] ZINC000006441384 181341503 /nfs/dbraw/zinc/34/15/03/181341503.db2.gz FTUFUUBWJDRPCN-LBPRGKRZSA-N 0 0 308.334 1.261 50 30 DDEARN C=CC[NH2+][C@H](CC(=O)Nc1cc(OC)ccc1OC)C(=O)[O-] ZINC000006646200 181364495 /nfs/dbraw/zinc/36/44/95/181364495.db2.gz JSUVQWZZLORCTH-GFCCVEGCSA-N 0 0 308.334 1.261 50 30 DDEARN N#Cc1ccc(Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1 ZINC000007875491 181503552 /nfs/dbraw/zinc/50/35/52/181503552.db2.gz SFKWAXPUXANATI-UHFFFAOYSA-N 0 0 304.313 1.359 50 30 DDEARN CC1(C)CC(=O)C=C(NCCc2ccc(S(N)(=O)=O)cc2)C1 ZINC000012384224 181755039 /nfs/dbraw/zinc/75/50/39/181755039.db2.gz ZKDVRSAAMDHYLE-UHFFFAOYSA-N 0 0 322.430 1.739 50 30 DDEARN N#Cc1ccc([C@@H]2SCC(=O)N2CCN2CCOCC2)cc1 ZINC000019898646 182161874 /nfs/dbraw/zinc/16/18/74/182161874.db2.gz NNPKEPNQLWLXPF-INIZCTEOSA-N 0 0 317.414 1.464 50 30 DDEARN C=CCn1c(=S)[nH]c(=O)c2c1NCN(C[C@@H]1CCCO1)C2 ZINC000020567691 182233555 /nfs/dbraw/zinc/23/35/55/182233555.db2.gz 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CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000070670188 190910115 /nfs/dbraw/zinc/91/01/15/190910115.db2.gz KNRQTSDFSULWJG-CQSZACIVSA-N 0 0 318.329 1.048 50 30 DDEARN C=CCNS(=O)(=O)c1cc2c(c(C)c1)N(C)C(=O)C2(C)C ZINC000071195979 190941167 /nfs/dbraw/zinc/94/11/67/190941167.db2.gz OTKPXSVYJCLTDG-UHFFFAOYSA-N 0 0 308.403 1.713 50 30 DDEARN N#Cc1ccc(NCC(=O)NCc2nccn2C(F)F)cc1 ZINC000072276887 191098714 /nfs/dbraw/zinc/09/87/14/191098714.db2.gz XHRUUXRIKCAHFA-UHFFFAOYSA-N 0 0 305.288 1.878 50 30 DDEARN C[C@H]1CN(c2nccnc2C#N)CCN1CCOc1ccccc1 ZINC000155696460 186104331 /nfs/dbraw/zinc/10/43/31/186104331.db2.gz XUMYSKMTIOYHSC-HNNXBMFYSA-N 0 0 323.400 1.938 50 30 DDEARN COc1ccc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)cc1Cl ZINC000001387122 180858382 /nfs/dbraw/zinc/85/83/82/180858382.db2.gz VWCMKLRIKSUFLH-UHFFFAOYSA-N 0 0 315.720 1.217 50 30 DDEARN N#Cc1cccc(NC(=O)N2CCC[C@H](N3CCNC3=O)C2)c1 ZINC000139922963 354132694 /nfs/dbraw/zinc/13/26/94/354132694.db2.gz ATVVWVZECMQPST-AWEZNQCLSA-N 0 0 313.361 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ZINC000095432439 185363441 /nfs/dbraw/zinc/36/34/41/185363441.db2.gz NSRBLCUDODYOEK-OAHLLOKOSA-N 0 0 306.337 1.443 50 30 DDEARN Cc1cc([N+](=O)[O-])nn1CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000170594923 197782128 /nfs/dbraw/zinc/78/21/28/197782128.db2.gz XGWSTAMNEAAEPL-UHFFFAOYSA-N 0 0 320.330 1.445 50 30 DDEARN C=CCNC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1 ZINC000002932838 352110553 /nfs/dbraw/zinc/11/05/53/352110553.db2.gz WOVSLTBKEVRDMY-UHFFFAOYSA-N 0 0 320.352 1.756 50 30 DDEARN C=CCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000812614 180834784 /nfs/dbraw/zinc/83/47/84/180834784.db2.gz GPEGXNJAMFBIDZ-UHFFFAOYSA-N 0 0 314.370 1.761 50 30 DDEARN N#Cc1ccc(CNC(=O)NCCc2cccc(C(N)=O)c2)cc1 ZINC000071924622 353193739 /nfs/dbraw/zinc/19/37/39/353193739.db2.gz FCASANQBGCTFCC-UHFFFAOYSA-N 0 0 322.368 1.699 50 30 DDEARN C=CCNC(=O)COC(=O)Cc1ccc(Br)cc1 ZINC000003317742 181004560 /nfs/dbraw/zinc/00/45/60/181004560.db2.gz QGBUFFDEAAIUJC-UHFFFAOYSA-N 0 0 312.163 1.837 50 30 DDEARN C[C@H]1C(=O)NCCCN1C(=O)NCc1cc(C#N)ccc1F ZINC000195577709 354298526 /nfs/dbraw/zinc/29/85/26/354298526.db2.gz BSKWQTKJBYELDN-JTQLQIEISA-N 0 0 304.325 1.117 50 30 DDEARN C#CCCS(=O)(=O)NC[C@@H](c1ccc(CC)cc1)N(C)C ZINC000225391800 354317877 /nfs/dbraw/zinc/31/78/77/354317877.db2.gz BZWRFZDFZTVRGC-INIZCTEOSA-N 0 0 308.447 1.794 50 30 DDEARN C#CCNC(=O)CNC(=O)C(C)(C)c1ccc(Cl)cc1F ZINC000225605694 354318724 /nfs/dbraw/zinc/31/87/24/354318724.db2.gz NKQCFHVHRWWHRB-UHFFFAOYSA-N 0 0 310.756 1.622 50 30 DDEARN COc1cccc(NN=C2C(N)=NN(c3ccccc3)C2=O)c1 ZINC000005729844 181277583 /nfs/dbraw/zinc/27/75/83/181277583.db2.gz FYRQDUGZLMZIAL-RGEXLXHISA-N 0 0 309.329 1.782 50 30 DDEARN C=CCNc1nnc(S[C@H](C(=O)NC(N)=O)C(C)C)s1 ZINC000005784236 181283576 /nfs/dbraw/zinc/28/35/76/181283576.db2.gz CXTWAHIQWGPIPQ-ZETCQYMHSA-N 0 0 315.424 1.448 50 30 DDEARN N#CCSc1nc2nccnc2c(=O)n1Cc1ccccc1 ZINC000006818529 181394916 /nfs/dbraw/zinc/39/49/16/181394916.db2.gz LOLJKLGKDUNOKM-UHFFFAOYSA-N 0 0 309.354 1.850 50 30 DDEARN N#Cc1cn(C2CC2)c(=O)n(Cc2ccc(Cl)s2)c1=O ZINC000023149714 182351656 /nfs/dbraw/zinc/35/16/56/182351656.db2.gz MZZLTQCREXTLFY-UHFFFAOYSA-N 0 0 307.762 1.980 50 30 DDEARN N#Cc1ccc(OCCOC(=O)c2ccc(C(N)=O)cc2)cc1 ZINC000023045682 182345341 /nfs/dbraw/zinc/34/53/41/182345341.db2.gz PJZRIDRGHOADKY-UHFFFAOYSA-N 0 0 310.309 1.893 50 30 DDEARN CCOC(=O)[C@@H]1CCCN(CC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000040460829 183070290 /nfs/dbraw/zinc/07/02/90/183070290.db2.gz WSMOQTFMRPMQJU-CJNGLKHVSA-N 0 0 309.410 1.316 50 30 DDEARN Cn1cnnc1SCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000003523755 221448840 /nfs/dbraw/zinc/44/88/40/221448840.db2.gz FNPVGERUDBTRPE-UHFFFAOYSA-N 0 0 319.365 1.993 50 30 DDEARN Cc1n[nH]c(C(=O)N[C@H](C#N)c2ccc(F)cc2F)c1[N+](=O)[O-] ZINC000068402630 406641254 /nfs/dbraw/zinc/64/12/54/406641254.db2.gz DMUSPSFQYDJVGJ-SNVBAGLBSA-N 0 0 321.243 1.899 50 30 DDEARN C[C@@H]1CCCC[C@@H]1NC(=O)CSc1ncc(C#N)c(N)n1 ZINC000007046050 406747342 /nfs/dbraw/zinc/74/73/42/406747342.db2.gz IPYFOFWJTGYPDX-KOLCDFICSA-N 0 0 305.407 1.717 50 30 DDEARN CC(=O)Nc1ccc(S(=O)(=O)NC2(C#N)CCCC2)cc1 ZINC000007016386 406747386 /nfs/dbraw/zinc/74/73/86/406747386.db2.gz BAMRTWDGRRIHRK-UHFFFAOYSA-N 0 0 307.375 1.760 50 30 DDEARN Cc1cc(C(=O)N[C@H](C#N)[C@H]2CCOC2)nn1-c1ccccc1 ZINC000069451883 406715556 /nfs/dbraw/zinc/71/55/56/406715556.db2.gz WQUTVRUFQXTJAK-XJKSGUPXSA-N 0 0 310.357 1.839 50 30 DDEARN N#CC1(NC(=O)CN2CCc3cncnc3C2)CCCCCC1 ZINC000069493539 406723784 /nfs/dbraw/zinc/72/37/84/406723784.db2.gz XNPIKELJVHFUCG-UHFFFAOYSA-N 0 0 313.405 1.567 50 30 DDEARN N#CCCN1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1 ZINC000069520344 406729404 /nfs/dbraw/zinc/72/94/04/406729404.db2.gz XFEHMHNZVSQQIL-ZDUSSCGKSA-N 0 0 311.382 1.482 50 30 DDEARN N#CCSc1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000008344762 406784756 /nfs/dbraw/zinc/78/47/56/406784756.db2.gz FJTKYEKSWJTDHF-UHFFFAOYSA-N 0 0 301.375 1.720 50 30 DDEARN CC(C)c1nc(NC(=O)CS(=O)(=O)C2CCCC2)n(C)n1 ZINC000071896335 406863886 /nfs/dbraw/zinc/86/38/86/406863886.db2.gz XDBLLRBHZBBBFS-UHFFFAOYSA-N 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/nfs/dbraw/zinc/26/69/01/407266901.db2.gz RMTWXITXSGJLRB-KRWDZBQOSA-N 0 0 313.357 1.070 50 30 DDEARN CC(C)[C@H](O)CCNS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096500070 407273589 /nfs/dbraw/zinc/27/35/89/407273589.db2.gz BFIFGYHUXIQAEC-GFCCVEGCSA-N 0 0 316.810 1.897 50 30 DDEARN N#Cc1cc(NCC(=O)N2CCOCC2)ccc1C(F)(F)F ZINC000097085169 407279772 /nfs/dbraw/zinc/27/97/72/407279772.db2.gz NOTXZYAENMSCAB-UHFFFAOYSA-N 0 0 313.279 1.848 50 30 DDEARN C=C(C)COc1cccc(NC(=O)N2CC[C@@](O)(CO)C2)c1 ZINC000097437035 407293848 /nfs/dbraw/zinc/29/38/48/407293848.db2.gz SQJTVKXAXOBHJK-INIZCTEOSA-N 0 0 306.362 1.603 50 30 DDEARN C=C(Cl)CN1C(=O)c2cc(OC)cc(OC)c2S1(=O)=O ZINC000225447206 407586494 /nfs/dbraw/zinc/58/64/94/407586494.db2.gz RTPHJQDWVUJZQI-UHFFFAOYSA-N 0 0 317.750 1.601 50 30 DDEARN CC#CC(=O)N[C@@H](CC)CS(=O)(=O)c1ccc(C)c(C)c1 ZINC000241160563 407910710 /nfs/dbraw/zinc/91/07/10/407910710.db2.gz JYIDVPCOMKAOLP-AWEZNQCLSA-N 0 0 307.415 1.995 50 30 DDEARN N#CC1(CS(=O)(=O)N2CCO[C@H](c3ccsc3)C2)CC1 ZINC000166003893 408815170 /nfs/dbraw/zinc/81/51/70/408815170.db2.gz VZSUKIQALFCJSU-LBPRGKRZSA-N 0 0 312.416 1.755 50 30 DDEARN N#C[C@@H]1CN(C(=O)c2ccsn2)CCN1Cc1ccccc1 ZINC000295112204 409327643 /nfs/dbraw/zinc/32/76/43/409327643.db2.gz LFDCNOLTEUYVNU-CQSZACIVSA-N 0 0 312.398 1.993 50 30 DDEARN N#Cc1cnn2c1[nH]c(COC(=O)c1ccc(C#N)cc1)cc2=O ZINC000044944113 418433460 /nfs/dbraw/zinc/43/34/60/418433460.db2.gz KYMJDRQFWDDDPR-UHFFFAOYSA-N 0 0 319.280 1.535 50 30 DDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)N[C@@H]1CCc2ccccc21 ZINC000048261035 418468027 /nfs/dbraw/zinc/46/80/27/418468027.db2.gz VHPNIVCEQAHGSN-CQSZACIVSA-N 0 0 324.388 1.783 50 30 DDEARN CCN1C[C@H](CN(C)CC(=O)NCCC#N)Oc2ccccc21 ZINC000048262185 418468238 /nfs/dbraw/zinc/46/82/38/418468238.db2.gz LHPHXZCXLAAFOL-AWEZNQCLSA-N 0 0 316.405 1.236 50 30 DDEARN N#Cc1cn(CCC[N@@H+]2CCc3ccccc3C2)c(=O)[n-]c1=O ZINC000048325426 418469468 /nfs/dbraw/zinc/46/94/68/418469468.db2.gz VUCZRSLYXGVPPC-UHFFFAOYSA-N 0 0 310.357 1.269 50 30 DDEARN N#Cc1ccc(CN2CCN(C(=O)NCc3cc[nH]n3)CC2)cc1 ZINC000048332211 418470688 /nfs/dbraw/zinc/47/06/88/418470688.db2.gz STXAXSRNEROMCY-UHFFFAOYSA-N 0 0 324.388 1.309 50 30 DDEARN N#C[C@H]1CCCN(C(=O)c2cccc(-c3cnc(N)nc3)c2)C1 ZINC000426477519 419483499 /nfs/dbraw/zinc/48/34/99/419483499.db2.gz GHFNAIVZOAJGHE-GFCCVEGCSA-N 0 0 307.357 2.102 50 30 DDEARN CC(C)[C@H](Cn1ccnn1)NS(=O)(=O)c1ccccc1C#N ZINC000575616193 422306411 /nfs/dbraw/zinc/30/64/11/422306411.db2.gz KCABQXYDMSJSIS-ZDUSSCGKSA-N 0 0 319.390 1.153 50 30 DDEARN CCOc1ccc(O)c(/C=N\CCCNS(C)(=O)=O)c1 ZINC000606442264 422460161 /nfs/dbraw/zinc/46/01/61/422460161.db2.gz ITASISHVOSVIRS-UVTDQMKNSA-N 0 0 300.380 1.149 50 30 DDEARN CN1CCc2c(C#N)c(NCc3ccccn3)n3cnnc3c2C1 ZINC000013734099 277186859 /nfs/dbraw/zinc/18/68/59/277186859.db2.gz DHOXYVYTJXIBIX-UHFFFAOYSA-N 0 0 319.372 1.596 50 30 DDEARN C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1Cc1nccn1C ZINC000082121836 278801037 /nfs/dbraw/zinc/80/10/37/278801037.db2.gz VGAXSXDODSYHKM-CYBMUJFWSA-N 0 0 309.373 1.529 50 30 DDEARN N#Cc1ccc(N2CCC(N3CCS(=O)(=O)CC3)CC2)cc1 ZINC000127146673 294921205 /nfs/dbraw/zinc/92/12/05/294921205.db2.gz FNKBIFURTHQOFF-UHFFFAOYSA-N 0 0 319.430 1.257 50 30 DDEARN N#C[C@H]1CSCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000282068765 303171534 /nfs/dbraw/zinc/17/15/34/303171534.db2.gz YDZYPCWYTUTIIQ-JTQLQIEISA-N 0 0 313.360 1.224 50 30 DDEARN CCc1nc(C#N)cc(N[C@@H]2CCC[C@H]2Cc2cnn(C)c2)n1 ZINC000585098821 483922394 /nfs/dbraw/zinc/92/23/94/483922394.db2.gz FKIUFCCAHADNMZ-DZGCQCFKSA-N 0 0 310.405 2.467 50 30 DDEARN CCS(=O)(=O)C[C@@H](C)NC(=O)N1CCOCC2(CCC2)C1 ZINC000328587340 484419111 /nfs/dbraw/zinc/41/91/11/484419111.db2.gz DYUGHTRLBKIACA-GFCCVEGCSA-N 0 0 318.439 1.226 50 30 DDEARN C=CCNC(=O)CN1CCN(C(=O)c2cccn2C(C)C)CC1 ZINC000097022903 500578044 /nfs/dbraw/zinc/57/80/44/500578044.db2.gz ZCNMMPDWMSQVLS-UHFFFAOYSA-N 0 0 318.421 1.129 50 30 DDEARN C#CCCCOC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 ZINC000071913746 518250006 /nfs/dbraw/zinc/25/00/06/518250006.db2.gz 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C=CCn1nc2n(c(=O)c1=O)CCN2c1ccc(OCC)cc1 ZINC000008849357 406797373 /nfs/dbraw/zinc/79/73/73/406797373.db2.gz UQEOOZOYOKKNGG-UHFFFAOYSA-N 0 0 314.345 1.141 50 30 DDEARN CC(C)(C)S(=O)(=O)/C(C#N)=N\Nc1ccc2c(c1)OCO2 ZINC000012855900 406853781 /nfs/dbraw/zinc/85/37/81/406853781.db2.gz PYVIIBZQTUSBQE-VBKFSLOCSA-N 0 0 309.347 1.878 50 30 DDEARN Cc1ccc(NC(=O)CSCC(=O)NC[C@@H](C)C#N)cc1 ZINC000071893477 406862338 /nfs/dbraw/zinc/86/23/38/406862338.db2.gz MCXNPXYJLXXRSP-LBPRGKRZSA-N 0 0 305.403 1.943 50 30 DDEARN N#Cc1ccc(OC[C@@H](O)Cn2cc([N+](=O)[O-])ccc2=O)cc1 ZINC000014053593 406869590 /nfs/dbraw/zinc/86/95/90/406869590.db2.gz GSRUREPBZZHMAT-ZDUSSCGKSA-N 0 0 315.285 1.068 50 30 DDEARN N#Cc1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1 ZINC000014112394 406870785 /nfs/dbraw/zinc/87/07/85/406870785.db2.gz RYIAHFJPZNIHQT-UHFFFAOYSA-N 0 0 309.373 1.849 50 30 DDEARN Cc1cc(-n2c(C)cc(C(=O)Cn3cnc(C#N)n3)c2C)no1 ZINC000014143719 406871774 /nfs/dbraw/zinc/87/17/74/406871774.db2.gz OUQVTUCGUSVYLW-UHFFFAOYSA-N 0 0 310.317 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/nfs/dbraw/zinc/28/15/98/407281598.db2.gz KUMCYBGOPAHCGY-QGZVFWFLSA-N 0 0 323.356 1.612 50 30 DDEARN N#Cc1cc2c(ccn(Cc3cnn4cccnc34)c2=O)nc1O ZINC000067756236 407283128 /nfs/dbraw/zinc/28/31/28/407283128.db2.gz SJBRUEGHKFYFTQ-UHFFFAOYSA-N 0 0 318.296 1.065 50 30 DDEARN CC(C)c1nnc2n1C[C@@H](NC(=O)C1(C#N)CCCC1)CC2 ZINC000097198596 407285433 /nfs/dbraw/zinc/28/54/33/407285433.db2.gz GPMJWOZBSYUQSI-LBPRGKRZSA-N 0 0 301.394 1.916 50 30 DDEARN CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21 ZINC000100742696 407308461 /nfs/dbraw/zinc/30/84/61/407308461.db2.gz QONYNSMAVSRIRD-DTNAEXMBSA-N 0 0 304.342 1.961 50 30 DDEARN C[C@H]1CNC(=CC(=O)c2ccc(Br)cc2)C(=O)N1 ZINC000103815323 407343751 /nfs/dbraw/zinc/34/37/51/407343751.db2.gz YTHXNNJEVHNHEK-OITNDJBGSA-N 0 0 309.163 1.624 50 30 DDEARN N#CCCn1cc(C=NNC(N)=S)c(-c2ccc(F)cc2)n1 ZINC000254527329 407466170 /nfs/dbraw/zinc/46/61/70/407466170.db2.gz GNFQHOSHQDXZGA-UHFFFAOYSA-N 0 0 316.365 1.770 50 30 DDEARN CCOC(=O)c1ccc(N2CC(Nc3nccnc3C#N)C2)nc1 ZINC000253426493 407446292 /nfs/dbraw/zinc/44/62/92/407446292.db2.gz IZGUETVLUVSNPG-UHFFFAOYSA-N 0 0 324.344 1.221 50 30 DDEARN NC(=O)[C@H]1CCC[C@@H]1NC(=O)C#Cc1ccc(C(F)(F)F)cc1 ZINC000225631146 407597585 /nfs/dbraw/zinc/59/75/85/407597585.db2.gz UCGCEOOTGHFRIK-STQMWFEESA-N 0 0 324.302 1.827 50 30 DDEARN C[C@](C#N)(NC(=O)CN1CCC[C@@H](c2cc[nH]n2)C1)C1CC1 ZINC000229219939 407659658 /nfs/dbraw/zinc/65/96/58/407659658.db2.gz KULQCUQASSTBJL-MLGOLLRUSA-N 0 0 301.394 1.398 50 30 DDEARN N#Cc1ccc(CSCC(=O)[C@H](C#N)C(=O)NC2CC2)cc1 ZINC000129550194 407616816 /nfs/dbraw/zinc/61/68/16/407616816.db2.gz NLUQCOGTTXLJKD-AWEZNQCLSA-N 0 0 313.382 1.779 50 30 DDEARN CN(N=Cc1cccc(O)c1)C1=NS(=O)(=O)c2ccccc21 ZINC000252462755 408795732 /nfs/dbraw/zinc/79/57/32/408795732.db2.gz VYFMPHOZUAFBIC-UHFFFAOYSA-N 0 0 315.354 1.807 50 30 DDEARN Cc1oc(C#N)cc1C(=O)N1CCN(Cc2ccncc2)CC1 ZINC000280580435 409366902 /nfs/dbraw/zinc/36/69/02/409366902.db2.gz MQOMELLPJRYQJP-UHFFFAOYSA-N 0 0 310.357 1.813 50 30 DDEARN Cn1ccnc1N1CCC(NC(=O)CCn2ccnc2)CC1 ZINC000328738872 409965741 /nfs/dbraw/zinc/96/57/41/409965741.db2.gz HQYYNKYIZQBGOI-UHFFFAOYSA-N 0 0 302.382 1.632 50 30 DDEARN N#Cc1cccc(C(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)c1 ZINC000299760594 410612375 /nfs/dbraw/zinc/61/23/75/410612375.db2.gz PRUILAGCZRZEEX-LSDHHAIUSA-N 0 0 309.329 1.136 50 30 DDEARN C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)Cc1ccoc1 ZINC000129285115 196035704 /nfs/dbraw/zinc/03/57/04/196035704.db2.gz FKEQFHLJBZPXRE-GFCCVEGCSA-N 0 0 311.345 1.221 50 30 DDEARN COC[C@H]1CN(c2cc(Br)cnc2C#N)CCO1 ZINC000408515590 418806435 /nfs/dbraw/zinc/80/64/35/418806435.db2.gz ZLVNURACUPNBBD-SNVBAGLBSA-N 0 0 312.167 1.567 50 30 DDEARN CNC1=C(n2nc3ccccc3n2)C(=O)c2ccccc2C1=O ZINC000028294780 277262872 /nfs/dbraw/zinc/26/28/72/277262872.db2.gz RFJXPXNPFDGJMD-UHFFFAOYSA-N 0 0 304.309 1.899 50 30 DDEARN Cc1ccc(/C=N/n2c3nncn3nc(C(C)(C)C)c2=O)cc1 ZINC000002581681 280755021 /nfs/dbraw/zinc/75/50/21/280755021.db2.gz VBADXWNYRPZYSR-GIJQJNRQSA-N 0 0 310.361 1.774 50 30 DDEARN Cc1c([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cnn1C ZINC000006921772 301004635 /nfs/dbraw/zinc/00/46/35/301004635.db2.gz HBVDLNXJUGQEOO-AWEZNQCLSA-N 0 0 312.377 1.978 50 30 DDEARN CC(C)C[C@H](NC(=O)C#Cc1ccccc1)C(=O)Nc1cc[nH]n1 ZINC000084295228 483993837 /nfs/dbraw/zinc/99/38/37/483993837.db2.gz UXWGQQNRJHCXEF-HNNXBMFYSA-N 0 0 324.384 1.931 50 30 DDEARN C=CCO[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000071186213 519000619 /nfs/dbraw/zinc/00/06/19/519000619.db2.gz LMIBBJXWJXMPBZ-LLVKDONJSA-N 0 0 324.402 1.657 50 30 DDEARN C=CCc1ccc(OCC(=O)NCc2nncn2C)c(OC)c1 ZINC000040504726 519134422 /nfs/dbraw/zinc/13/44/22/519134422.db2.gz ARHWICNLLYHXRV-UHFFFAOYSA-N 0 0 316.361 1.247 50 30 DDEARN C=CCc1ccccc1OC[C@H](O)CN1C(=O)CN(C)C1=O ZINC000032750846 519146959 /nfs/dbraw/zinc/14/69/59/519146959.db2.gz MFVZEQKYHYJHMU-CYBMUJFWSA-N 0 0 304.346 1.049 50 30 DDEARN C=CCn1cc(CN(C)Cc2nc(CCOC)no2)c(C)n1 ZINC000055358103 519275438 /nfs/dbraw/zinc/27/54/38/519275438.db2.gz OQQQOGNBIJEBBL-UHFFFAOYSA-N 0 0 305.382 1.581 50 30 DDEARN CC(=O)NCCCNC(=O)c1c(C)oc(-n2cccc2)c1C#N ZINC000031242558 519659816 /nfs/dbraw/zinc/65/98/16/519659816.db2.gz OTJMCVJGOGMNLW-UHFFFAOYSA-N 0 0 314.345 1.506 50 30 DDEARN CCCOc1ccc(C=NNc2[nH]c(=O)nnc2C)cc1OC ZINC000003947137 520322249 /nfs/dbraw/zinc/32/22/49/520322249.db2.gz LIFGRNAYQTYRIH-CXUHLZMHSA-N 0 0 317.349 1.717 50 30 DDEARN COc1ccc(C=[NH+][N-]n2cncn2)cc1COc1ccccn1 ZINC000004817259 523448300 /nfs/dbraw/zinc/44/83/00/523448300.db2.gz MVJIJUJNKZUNED-DJKKODMXSA-N 0 0 324.344 1.838 50 30 DDEARN Cc1c(CON=C(N)CN2CCOCC2)cccc1[N+](=O)[O-] ZINC000078639892 525731737 /nfs/dbraw/zinc/73/17/37/525731737.db2.gz QOHLOOBLXFRHTI-UHFFFAOYSA-N 0 0 308.338 1.024 50 30 DDEARN Cc1ccn2c(c1)nc(CON=C(N)c1ccccc1)cc2=O ZINC000028775003 696107227 /nfs/dbraw/zinc/10/72/27/696107227.db2.gz FPSYZFCKUQYFPX-UHFFFAOYSA-N 0 0 308.341 1.840 50 30 DDEARN COc1ccc(C=NNC(=S)NC(C)C)c(OC)c1OC ZINC000254907000 698408519 /nfs/dbraw/zinc/40/85/19/698408519.db2.gz VROPFUYXUUHSJG-UHFFFAOYSA-N 0 0 311.407 1.919 50 30 DDEARN N#Cc1c(NCc2cccs2)ncnc1N1CCOCC1 ZINC000675018225 737518473 /nfs/dbraw/zinc/51/84/73/737518473.db2.gz OGVFMWHSKHWNFW-UHFFFAOYSA-N 0 0 301.375 1.858 50 30 DDEARN CN1C[C@H](CNc2nc3c(cc2C#N)CCCC3)OCC1=O ZINC000826773331 759311269 /nfs/dbraw/zinc/31/12/69/759311269.db2.gz RIPLKTRNJUTHKN-ZDUSSCGKSA-N 0 0 300.362 1.101 50 30 DDEARN C#CCCC1(CCC(=O)N2CCOC[C@@H]2c2ncnn2C)N=N1 ZINC000952879709 775629812 /nfs/dbraw/zinc/62/98/12/775629812.db2.gz ADHOQFYNXJGDJM-GFCCVEGCSA-N 0 0 316.365 1.071 50 30 DDEARN C#CCCC1(CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)N=N1 ZINC000952882952 775641800 /nfs/dbraw/zinc/64/18/00/775641800.db2.gz ZKHOSWBKXSTSOB-OBJOEFQTSA-N 0 0 302.378 1.455 50 30 DDEARN C=CCOc1ccc(C(=O)N[C@@H]2CC[S@](=O)C2)cc1OC ZINC000078963717 185135839 /nfs/dbraw/zinc/13/58/39/185135839.db2.gz YTOLGNRLOWMFLJ-XUSGNXJCSA-N 0 0 309.387 1.511 50 30 DDEARN CC(C)(C)C#CC(=O)N1CCCC[C@H]1c1n[nH]cc1C(N)=O ZINC000685942726 539566486 /nfs/dbraw/zinc/56/64/86/539566486.db2.gz UNYQYFKDBBDZBK-LBPRGKRZSA-N 0 0 302.378 1.612 50 30 DDEARN COc1nccc(N2CCC[C@H](N3CCCC3=O)C2)c1C#N ZINC000071748687 191020793 /nfs/dbraw/zinc/02/07/93/191020793.db2.gz RQDGLRFAIPDHCE-LBPRGKRZSA-N 0 0 300.362 1.553 50 30 DDEARN C=CCn1c(SCC(N)=O)nnc1-c1cccc(OC)c1 ZINC000002449324 180924450 /nfs/dbraw/zinc/92/44/50/180924450.db2.gz KWANLTFWDCNAML-UHFFFAOYSA-N 0 0 304.375 1.717 50 30 DDEARN CCOC1=C(C)C(=O)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1 ZINC000075272452 353357466 /nfs/dbraw/zinc/35/74/66/353357466.db2.gz WITAISXWCIHRMW-NSHDSACASA-N 0 0 305.290 1.786 50 30 DDEARN CCc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n[nH]1 ZINC000075124170 353348882 /nfs/dbraw/zinc/34/88/82/353348882.db2.gz YNCDVVHJZUADKM-UHFFFAOYSA-N 0 0 313.361 1.720 50 30 DDEARN CCN(C)C(=O)CNC(=O)N1CCOC[C@@H]1c1ccccc1 ZINC000328589034 222874248 /nfs/dbraw/zinc/87/42/48/222874248.db2.gz YMNKGYHBEIPEBU-CQSZACIVSA-N 0 0 305.378 1.452 50 30 DDEARN N#Cc1ccc(F)c(CNC(=O)NCCC(=O)N2CCCC2)c1 ZINC000078939979 353542146 /nfs/dbraw/zinc/54/21/46/353542146.db2.gz RRZVLKFYBSFDCE-UHFFFAOYSA-N 0 0 318.352 1.509 50 30 DDEARN C=CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000003419567 181017777 /nfs/dbraw/zinc/01/77/77/181017777.db2.gz HPYQAGLPIVQYSG-CQSZACIVSA-N 0 0 308.403 1.450 50 30 DDEARN C#CCOc1ccccc1CN1CC[C@H](S(=O)(=O)NCC)C1 ZINC000181563308 354268362 /nfs/dbraw/zinc/26/83/62/354268362.db2.gz SRUOTRMAFCQKRG-HNNXBMFYSA-N 0 0 322.430 1.212 50 30 DDEARN N#Cc1c[nH]c(C(=O)N2CCC[C@@H](CN3CCCC3=O)C2)c1 ZINC000584900664 354799870 /nfs/dbraw/zinc/79/98/70/354799870.db2.gz NQWIVKPAPHSTEA-LBPRGKRZSA-N 0 0 300.362 1.361 50 30 DDEARN COc1cccc(CCC(=O)N2CCn3nc(C#N)cc3C2)c1 ZINC000584893534 354795371 /nfs/dbraw/zinc/79/53/71/354795371.db2.gz YDJPMEMUXPOUIX-UHFFFAOYSA-N 0 0 310.357 1.738 50 30 DDEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 ZINC000005272558 181224876 /nfs/dbraw/zinc/22/48/76/181224876.db2.gz KSTPRUZYANBWIB-PMNAPUGNSA-N 0 0 324.427 1.616 50 30 DDEARN CC[C@H](C(=O)N1CCN(c2ccc(C#N)cn2)CC1)n1cccn1 ZINC000091997896 193139141 /nfs/dbraw/zinc/13/91/41/193139141.db2.gz YMAXPDQLCLZVDO-OAHLLOKOSA-N 0 0 324.388 1.450 50 30 DDEARN CNC(=O)NC(=O)[C@@H](C)Sc1nc(C)c(C)c(C)c1C#N ZINC000007059461 181436356 /nfs/dbraw/zinc/43/63/56/181436356.db2.gz NRTBVJFYRGGHKQ-SNVBAGLBSA-N 0 0 306.391 1.815 50 30 DDEARN COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C#N)cc1 ZINC000007157050 181443197 /nfs/dbraw/zinc/44/31/97/181443197.db2.gz OFKONNAGVCHTOM-AWEZNQCLSA-N 0 0 315.329 1.376 50 30 DDEARN Cc1ccc(S(=O)(=O)N/N=C2\c3ccccc3NC2=O)cc1 ZINC000013130177 181831540 /nfs/dbraw/zinc/83/15/40/181831540.db2.gz QZUADMFOBRQYDP-UHFFFAOYSA-N 0 0 315.354 1.630 50 30 DDEARN CC1(C)CC(=O)C=C(NCc2ccc(S(N)(=O)=O)cc2)C1 ZINC000013148193 181834201 /nfs/dbraw/zinc/83/42/01/181834201.db2.gz OKTVSAQZDUSAPF-UHFFFAOYSA-N 0 0 308.403 1.697 50 30 DDEARN C[C@H](NC(=O)Cn1cnc(C#N)n1)C12CC3CC(CC(C3)C1)C2 ZINC000014143295 181930174 /nfs/dbraw/zinc/93/01/74/181930174.db2.gz VMIQMKGOUXDFEC-GVMDUPDNSA-N 0 0 313.405 1.871 50 30 DDEARN CN(C)S(=O)(=O)c1ccc(=O)n(Cc2cccc(C#N)c2)c1 ZINC000016117576 182034763 /nfs/dbraw/zinc/03/47/63/182034763.db2.gz KWQIYOHJLONMKB-UHFFFAOYSA-N 0 0 317.370 1.019 50 30 DDEARN O=C(Cc1nc2[nH]c(=S)[nH]c(=O)c2[nH]c1=O)c1ccccc1 ZINC000018145604 182094457 /nfs/dbraw/zinc/09/44/57/182094457.db2.gz RLVSQCAIXKYJCU-SOFGYWHQSA-N 0 0 314.326 1.976 50 30 DDEARN CCCN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 ZINC000019959303 182169909 /nfs/dbraw/zinc/16/99/09/182169909.db2.gz VJZYWYBAEAPGJH-UHFFFAOYSA-N 0 0 316.814 1.205 50 30 DDEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCC(C(N)=O)CC1 ZINC000020260987 182200916 /nfs/dbraw/zinc/20/09/16/182200916.db2.gz BYJGXBNJKFHXGE-NSHDSACASA-N 0 0 300.362 1.083 50 30 DDEARN CCN1C(=O)C[C@@H](N2CCC(C#N)(c3ccccc3)CC2)C1=O ZINC000020608731 182237761 /nfs/dbraw/zinc/23/77/61/182237761.db2.gz FRRLXQBAMVZZAP-OAHLLOKOSA-N 0 0 311.385 1.691 50 30 DDEARN CCCS(=O)(=O)c1ccccc1C(=O)N(CC#N)CC#N ZINC000020612973 182238655 /nfs/dbraw/zinc/23/86/55/182238655.db2.gz BPQLCEGHXUORFO-UHFFFAOYSA-N 0 0 305.359 1.360 50 30 DDEARN N#CCn1ccn(-c2ccc(Br)cc2)c(=O)c1=O ZINC000022723484 182332053 /nfs/dbraw/zinc/33/20/53/182332053.db2.gz BPIQQJLTMYESSL-UHFFFAOYSA-N 0 0 306.119 1.285 50 30 DDEARN CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1nc[nH]n1 ZINC000023141538 182350947 /nfs/dbraw/zinc/35/09/47/182350947.db2.gz VHHOTKZRMGIESK-QMMMGPOBSA-N 0 0 309.351 1.537 50 30 DDEARN CN(CCCc1[nH]nc(N)c1C#N)c1ncnc2ccsc21 ZINC000024717269 182388694 /nfs/dbraw/zinc/38/86/94/182388694.db2.gz QMLIKBZQHDQPMD-UHFFFAOYSA-N 0 0 313.390 1.937 50 30 DDEARN CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(C#N)c1 ZINC000028276217 182519179 /nfs/dbraw/zinc/51/91/79/182519179.db2.gz IEXLQUVYGXDJIW-AWEZNQCLSA-N 0 0 321.402 1.701 50 30 DDEARN Cc1cc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)no1 ZINC000041998697 183227865 /nfs/dbraw/zinc/22/78/65/183227865.db2.gz QFLRITVWYARDQN-UHFFFAOYSA-N 0 0 302.378 1.711 50 30 DDEARN Cc1nc(CC(=O)N2CCCn3nc(C#N)cc3C2)cs1 ZINC000065424972 184342811 /nfs/dbraw/zinc/34/28/11/184342811.db2.gz CNXNXRSHYICELR-UHFFFAOYSA-N 0 0 301.375 1.495 50 30 DDEARN N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C2CC2)cc1 ZINC000065593763 184370422 /nfs/dbraw/zinc/37/04/22/184370422.db2.gz BBWBAHVPGXIDAS-ZDUSSCGKSA-N 0 0 301.371 1.808 50 30 DDEARN C=CCn1c(C)nnc1SCC(=O)Nc1nnc(CC)s1 ZINC000012851313 257263106 /nfs/dbraw/zinc/26/31/06/257263106.db2.gz DNCQFLFETFKVPE-UHFFFAOYSA-N 0 0 324.435 1.917 50 30 DDEARN Cc1ccc(C(=O)N2CCN(c3nccnc3C#N)CC2)cc1 ZINC000000170739 134430408 /nfs/dbraw/zinc/43/04/08/134430408.db2.gz ZQERCZLQHDNMJT-UHFFFAOYSA-N 0 0 307.357 1.619 50 30 DDEARN N#Cc1cccnc1N1CCC(C(=O)Nc2nncs2)CC1 ZINC000044976969 134740940 /nfs/dbraw/zinc/74/09/40/134740940.db2.gz OYJCNQRHFVEYMV-UHFFFAOYSA-N 0 0 314.374 1.660 50 30 DDEARN N#Cc1ccc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)cc1 ZINC000002882089 406703479 /nfs/dbraw/zinc/70/34/79/406703479.db2.gz OPRPJLHXGZYEHH-UHFFFAOYSA-N 0 0 300.278 1.477 50 30 DDEARN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1 ZINC000007375817 406755548 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CCC[C@H](C#N)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12 ZINC000065576628 184368458 /nfs/dbraw/zinc/36/84/58/184368458.db2.gz PJGJCFYSVVJXHY-SNVBAGLBSA-N 0 0 320.374 1.160 50 30 DDEARN CC(C)N(CCC#N)C(=O)CCn1cnc2ccccc2c1=O ZINC000069371055 184510243 /nfs/dbraw/zinc/51/02/43/184510243.db2.gz DLGASQJXRZLQCI-UHFFFAOYSA-N 0 0 312.373 1.937 50 30 DDEARN CC(C)(C)NC(=O)C(=C1Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-] ZINC000100788503 221487201 /nfs/dbraw/zinc/48/72/01/221487201.db2.gz BCTUJUIENUNROO-KHPPLWFESA-N 0 0 321.293 1.793 50 30 DDEARN C=CC[C@@]1(Cl)C(=O)C(Cl)=C(NCCO)C1(OC)OC ZINC000100747130 221487241 /nfs/dbraw/zinc/48/72/41/221487241.db2.gz AIYVPAUUTQYBEY-LLVKDONJSA-N 0 0 310.177 1.144 50 30 DDEARN N#Cc1ccnc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1 ZINC000024831977 134661159 /nfs/dbraw/zinc/66/11/59/134661159.db2.gz SXQIJDJMQUTVHJ-UHFFFAOYSA-N 0 0 324.359 1.984 50 30 DDEARN CO[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]3CN2S(=O)(=O)CC1(C#N)CCCC1 ZINC000329069660 286127585 /nfs/dbraw/zinc/12/75/85/286127585.db2.gz 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COc1cc(C#N)ccc1OCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012614756 406849449 /nfs/dbraw/zinc/84/94/49/406849449.db2.gz KWTZWUJWJLTHRW-TXEJJXNPSA-N 0 0 304.346 1.581 50 30 DDEARN COc1ccc(CC(=O)N2CCN([C@H](C)CC#N)CC2)cc1 ZINC000071832809 406850622 /nfs/dbraw/zinc/85/06/22/406850622.db2.gz BCLRGZIUXTYTCA-CQSZACIVSA-N 0 0 301.390 1.684 50 30 DDEARN Cc1nc2ccccc2c(=O)n1/N=C1/c2ccccc2N(C)C1=O ZINC000013142986 406859141 /nfs/dbraw/zinc/85/91/41/406859141.db2.gz RFJNTGWZHULESU-SILNSSARSA-N 0 0 318.336 1.934 50 30 DDEARN N#Cc1c(-c2ccc3c(c2)OCO3)nnn1Cc1ccccn1 ZINC000013227930 406859697 /nfs/dbraw/zinc/85/96/97/406859697.db2.gz QIEMGOSIICPXNY-UHFFFAOYSA-N 0 0 305.297 1.989 50 30 DDEARN C=CCNC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)CC ZINC000013583951 406863979 /nfs/dbraw/zinc/86/39/79/406863979.db2.gz AGKNIVKUTIURHG-UHFFFAOYSA-N 0 0 308.403 1.705 50 30 DDEARN CCC[C@H](C)CS(=O)(=O)NCCNc1ncccc1C#N ZINC000071904692 406865579 /nfs/dbraw/zinc/86/55/79/406865579.db2.gz QZHKWGVBDPDLFA-LBPRGKRZSA-N 0 0 310.423 1.721 50 30 DDEARN C#CCN1CCC[C@H]1C(=O)Nc1cnn(C[C@@H]2CCCO2)c1 ZINC000072270382 406877462 /nfs/dbraw/zinc/87/74/62/406877462.db2.gz ZTCJXZALPHGIHP-GJZGRUSLSA-N 0 0 302.378 1.098 50 30 DDEARN Cc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)no1 ZINC000016490397 406882414 /nfs/dbraw/zinc/88/24/14/406882414.db2.gz FQHBJQSIHPLFAN-UHFFFAOYSA-N 0 0 300.318 1.731 50 30 DDEARN COCCN1C(=O)[C@H](CC(=O)OC)S/C1=N\c1ccccc1 ZINC000016956717 406883769 /nfs/dbraw/zinc/88/37/69/406883769.db2.gz JGJOCERCTWNTJJ-SUQMRRJOSA-N 0 0 322.386 1.828 50 30 DDEARN Cc1nnc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c1C ZINC000024053502 406891784 /nfs/dbraw/zinc/89/17/84/406891784.db2.gz FBNQEFCZOLTWCR-UHFFFAOYSA-N 0 0 321.384 1.928 50 30 DDEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1cnn(C)c1 ZINC000025307600 406895328 /nfs/dbraw/zinc/89/53/28/406895328.db2.gz VKLJOIJENLTAEQ-UHFFFAOYSA-N 0 0 300.318 1.708 50 30 DDEARN CCN(CCC#N)C(=O)CN1CCO[C@H](c2ccc(F)cc2)C1 ZINC000076878641 406973819 /nfs/dbraw/zinc/97/38/19/406973819.db2.gz STSXOAPUCCMNAD-INIZCTEOSA-N 0 0 319.380 1.961 50 30 DDEARN C[C@@H](NC(=O)NCCN1CCOCC1)c1ccc(C#N)cc1 ZINC000031106859 406937033 /nfs/dbraw/zinc/93/70/33/406937033.db2.gz ZUSOMGAKISVTLR-CYBMUJFWSA-N 0 0 302.378 1.251 50 30 DDEARN C=C(C)Cn1c(SC/C=C\C)nc2c1c(=O)n(C)c(=O)n2C ZINC000033929538 406963396 /nfs/dbraw/zinc/96/33/96/406963396.db2.gz BIFKETJAOWNJNL-SREVYHEPSA-N 0 0 320.418 1.678 50 30 DDEARN CC[C@@H](C)NC(=O)[C@H](C)NC(=O)NCc1ccc(C#N)cc1F ZINC000078555861 407034357 /nfs/dbraw/zinc/03/43/57/407034357.db2.gz HCQIPDFPBKIMKD-MNOVXSKESA-N 0 0 320.368 1.800 50 30 DDEARN COc1nccc(N2CCN(Cc3ncccc3C)CC2)c1C#N ZINC000077356152 406986452 /nfs/dbraw/zinc/98/64/52/406986452.db2.gz IIAUBGMGJHYDSL-UHFFFAOYSA-N 0 0 323.400 1.988 50 30 DDEARN COc1ccccc1-n1ccn2c(SCC#N)nnc2c1=O ZINC000046046987 407053298 /nfs/dbraw/zinc/05/32/98/407053298.db2.gz YFJDVQYPMIHWDD-UHFFFAOYSA-N 0 0 313.342 1.504 50 30 DDEARN C#CC[C@@H](Nc1nc(-c2ccccn2)nc2c1CCC2)C(N)=O ZINC000089261468 407128564 /nfs/dbraw/zinc/12/85/64/407128564.db2.gz 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OTVGNKJXAZMNMO-MRXNPFEDSA-N 0 0 319.380 1.961 50 30 DDEARN N#Cc1cc(N2CCC[C@@H]2C(=O)NC2CC2)ccc1[N+](=O)[O-] ZINC000134896553 407949103 /nfs/dbraw/zinc/94/91/03/407949103.db2.gz NLEJFGPTVYUMGE-CQSZACIVSA-N 0 0 300.318 1.714 50 30 DDEARN Cc1cc(C)c(C#N)c(N2C[C@@H](C)[C@@H](N3CCOCC3)C2)n1 ZINC000246451073 408259814 /nfs/dbraw/zinc/25/98/14/408259814.db2.gz IUQZOHQVRXHMLL-CJNGLKHVSA-N 0 0 300.406 1.727 50 30 DDEARN COc1ccc(-n2cnc3n[n-]c([NH+]=CN(C)C)c3c2=O)cc1 ZINC000252636515 408806370 /nfs/dbraw/zinc/80/63/70/408806370.db2.gz XJGXXUKVHNPGDL-UHFFFAOYSA-N 0 0 312.333 1.339 50 30 DDEARN Cc1nnc([C@@H](C)NC(=O)c2ccc(C#CC(C)(C)O)o2)o1 ZINC000223938986 418564616 /nfs/dbraw/zinc/56/46/16/418564616.db2.gz CEGGUSUVHDSNID-SECBINFHSA-N 0 0 303.318 1.584 50 30 DDEARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=Nn2nnnc2N)o1 ZINC000243956960 222213385 /nfs/dbraw/zinc/21/33/85/222213385.db2.gz CEVMYQYFWPWJJF-UHFFFAOYSA-N 0 0 313.277 1.614 50 30 DDEARN N#Cc1cccnc1N1CC[C@@H](NC(=O)c2ccccc2)[C@H](O)C1 ZINC000426471313 419477915 /nfs/dbraw/zinc/47/79/15/419477915.db2.gz FXSPKUNGBALMBI-HZPDHXFCSA-N 0 0 322.368 1.323 50 30 DDEARN Cc1noc([C@@H]2CN(c3c(C#N)cccc3C#N)CCN2C)n1 ZINC000583616802 422200838 /nfs/dbraw/zinc/20/08/38/422200838.db2.gz HBPQYEHFBGUKHE-AWEZNQCLSA-N 0 0 308.345 1.614 50 30 DDEARN Cc1nc(S(=O)(=O)N2CCOCC2)c(C#N)c(C)c1Cl ZINC000000111528 281985449 /nfs/dbraw/zinc/98/54/49/281985449.db2.gz GRMLMOPGEHAJKA-UHFFFAOYSA-N 0 0 315.782 1.244 50 30 DDEARN C=C(C)CN(CC)C(=O)C(=O)Nc1cccc(-n2ccnn2)c1 ZINC000154682005 337383388 /nfs/dbraw/zinc/38/33/88/337383388.db2.gz XKLLKBGVEGUZSI-UHFFFAOYSA-N 0 0 313.361 1.630 50 30 DDEARN C#CCCCCNC(=O)N1CCN(C(=O)c2ccncc2)CC1 ZINC000091865410 484014533 /nfs/dbraw/zinc/01/45/33/484014533.db2.gz KTLCNHVUMOBYAB-UHFFFAOYSA-N 0 0 314.389 1.353 50 30 DDEARN C=CCN(CC(=O)NC(=O)NC1CC1)Cc1ccccc1F ZINC000056312497 518755217 /nfs/dbraw/zinc/75/52/17/518755217.db2.gz YKIPHWWEHKDZHE-UHFFFAOYSA-N 0 0 305.353 1.802 50 30 DDEARN C=CCN(Cc1ccccn1)C(=O)C(=O)N1CCCCCC1 ZINC000071774431 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C=C(C)Cn1c(SC/C=C\C)nc2c1c(=O)[nH]c(=O)n2C ZINC000033481097 696126932 /nfs/dbraw/zinc/12/69/32/696126932.db2.gz IKIMPFQHKYCEEK-WAYWQWQTSA-N 0 0 306.391 1.668 50 30 DDEARN NS(=O)(=O)c1ccc(N=NC2C[C@H]3CC=C[C@@H]23)c([N+](=O)[O-])c1 ZINC000254629476 698408000 /nfs/dbraw/zinc/40/80/00/698408000.db2.gz UGJCDUHYPUFGBK-PSASIEDQSA-N 0 0 322.346 1.606 50 30 DDEARN C#CCN1CCC[C@@H](n2nncc2I)C1 ZINC000952883799 775644337 /nfs/dbraw/zinc/64/43/37/775644337.db2.gz QEQUKYIBACFNSW-SECBINFHSA-N 0 0 316.146 1.153 50 30 DDEARN C#CCN[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000095630527 185383006 /nfs/dbraw/zinc/38/30/06/185383006.db2.gz QKRHYZYBAVDFHS-LLVKDONJSA-N 0 0 307.147 1.304 50 30 DDEARN Cc1nc(C)c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)s1 ZINC000095401581 185354679 /nfs/dbraw/zinc/35/46/79/185354679.db2.gz VYDQMHHESHZRNY-UHFFFAOYSA-N 0 0 302.359 1.338 50 30 DDEARN C=CCNc1ncc(C(=O)Nc2cnc(N(C)C)nc2)s1 ZINC000095434896 185364276 /nfs/dbraw/zinc/36/42/76/185364276.db2.gz KDMWNJDAZORXSM-UHFFFAOYSA-N 0 0 304.379 1.849 50 30 DDEARN CC(C)n1ncnc1CN1CCN(c2ccc(C#N)nc2)CC1 ZINC000225773374 201745186 /nfs/dbraw/zinc/74/51/86/201745186.db2.gz FPFWRQANMNCOON-UHFFFAOYSA-N 0 0 311.393 1.448 50 30 DDEARN CC(C)(C)C#CC(=O)N1CCCC[C@@H]1c1n[nH]cc1C(N)=O ZINC000685942724 539566320 /nfs/dbraw/zinc/56/63/20/539566320.db2.gz UNYQYFKDBBDZBK-GFCCVEGCSA-N 0 0 302.378 1.612 50 30 DDEARN CCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000058889324 352855681 /nfs/dbraw/zinc/85/56/81/352855681.db2.gz WRCARBYSLSPLSS-JJRVBVJISA-N 0 0 323.437 1.704 50 30 DDEARN C=CCNC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1 ZINC000003419571 181017454 /nfs/dbraw/zinc/01/74/54/181017454.db2.gz QULXAQQPCQDZGH-UHFFFAOYSA-N 0 0 310.419 1.941 50 30 DDEARN N=C(NOS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1 ZINC000003905226 181054980 /nfs/dbraw/zinc/05/49/80/181054980.db2.gz LSEBARXKRPYROP-UHFFFAOYSA-N 0 0 311.750 1.761 50 30 DDEARN C=CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCC)c2=O ZINC000003906556 181055732 /nfs/dbraw/zinc/05/57/32/181055732.db2.gz 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CCN(Cc1ccc(C#N)cc1F)C(=O)C1=NNC(=O)CC1 ZINC000044942540 183462811 /nfs/dbraw/zinc/46/28/11/183462811.db2.gz RKCKIWAWORXIEA-UHFFFAOYSA-N 0 0 302.309 1.312 50 30 DDEARN N#CC1(C(=O)N2CCN(Cc3cscn3)CC2)CCCC1 ZINC000056249818 184008072 /nfs/dbraw/zinc/00/80/72/184008072.db2.gz SESLCPPORNIBOS-UHFFFAOYSA-N 0 0 304.419 1.871 50 30 DDEARN C[C@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cccn1 ZINC000056353011 184011290 /nfs/dbraw/zinc/01/12/90/184011290.db2.gz UIHIRBBMYBEALB-CQSZACIVSA-N 0 0 324.388 1.450 50 30 DDEARN C#CCNC(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000058168753 184083674 /nfs/dbraw/zinc/08/36/74/184083674.db2.gz YZMYARIDSAVQHY-UHFFFAOYSA-N 0 0 319.792 1.370 50 30 DDEARN CC(C)N(CCC#N)C(=O)Cn1c2ccccc2n(C)c1=O ZINC000058309574 184103832 /nfs/dbraw/zinc/10/38/32/184103832.db2.gz FOZBBTZEVVFLNF-UHFFFAOYSA-N 0 0 300.362 1.491 50 30 DDEARN Cc1nnc([C@@H](C)N2CCCN(c3ncccc3C#N)CC2)o1 ZINC000065493423 184354028 /nfs/dbraw/zinc/35/40/28/184354028.db2.gz KLMRSUUFMXSQFP-GFCCVEGCSA-N 0 0 312.377 1.918 50 30 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